Debut de creation de variables Project=Fe52 Taches=automolcas CurrDir=/home/yannick/calculs/Fe52 WorkDir=/work1/yannick/Fe52/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe52/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe52/molcas/Fe52.returncode --- Start Module: automolcas at Sun Dec 29 05:10:11 CET 2002 Input File: /home/yannick/calculs/Fe52/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link RELAX /work1/yannick/Fe52/molcas/Fe52.Relax Making symbolic link ONEREL /work1/yannick/Fe52/molcas/Fe52.OneRel Making symbolic link COMREL /work1/yannick/Fe52/molcas/Fe52.ComRel Making symbolic link BASINT /work1/yannick/Fe52/molcas/Fe52.BasInt Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link SYMINFO /work1/yannick/Fe52/molcas/Fe52.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe52/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe52/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe52/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe52/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe52/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe52/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe52/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe52/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe52/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe52/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe52/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe52/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Making symbolic link returncode /work1/yannick/Fe52/molcas/Fe52.returncode --- Start Module: seward at Sun Dec 29 05:10:11 CET 2002 Input File: yannick.temp_interpret.7150 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sun Dec 29 2002 at 05:10:11 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.7558903954 H23 -2.4500297442 -4.2435686800 0.7558903954 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.7558903954 O23 -1.4874033256 -2.5760744676 0.7558903954 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.755890 2.593000 0.000000 0.400000 4 H23 -2.450030 -4.243569 0.755890 -1.296500 -2.245600 0.400000 5 H23 -2.450030 4.243569 0.755890 -1.296500 2.245600 0.400000 6 O1 2.974618 0.000000 0.755890 1.574100 0.000000 0.400000 7 O23 -1.487403 -2.576074 0.755890 -0.787100 -1.363200 0.400000 8 O23 -1.487403 2.576074 0.755890 -0.787100 1.363200 0.400000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.160276 5.814293 0.000000 4 H23 5.160270 5.814288 8.487148 0.000000 5 H23 5.160270 5.814288 8.487148 8.487137 0.000000 6 O1 3.386181 4.317844 1.925442 6.887284 6.887284 0.000000 7 O23 3.386207 4.317864 6.887368 1.925406 6.887248 5.152261 8 O23 3.386207 4.317864 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 5.934584 9.211354 5.934638 5.153417 10 N12 4.157378 7.928509 5.934584 5.934638 9.211354 5.153417 11 N3 4.157432 7.928538 9.211420 5.934617 5.934617 7.529059 12 N45 7.928509 4.157378 7.052099 9.968041 7.052144 6.408628 13 N45 7.928509 4.157378 7.052099 7.052144 9.968041 6.408628 14 N6 7.928538 4.157432 9.968102 7.052127 7.052127 8.437982 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.529028 5.153515 0.000000 10 N12 5.153515 7.529028 5.847568 0.000000 11 N3 5.153416 5.153416 5.847684 5.847684 0.000000 12 N45 8.437954 6.408707 9.599808 11.240568 11.240628 0.000000 13 N45 6.408707 8.437954 11.240568 9.599808 11.240628 5.847568 14 N6 6.408627 6.408627 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.730701 3.076792 0.000000 4 H23 2.730698 3.076789 4.491206 0.000000 5 H23 2.730698 3.076789 4.491206 4.491200 0.000000 6 O1 1.791890 2.284905 1.018900 3.644594 3.644594 0.000000 7 O23 1.791904 2.284916 3.644639 1.018881 3.644575 2.726459 8 O23 1.791904 2.284916 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.140447 4.874439 3.140476 2.727071 10 N12 2.199990 4.195587 3.140447 3.140476 4.874439 2.727071 11 N3 2.200019 4.195602 4.874474 3.140465 3.140465 3.984207 12 N45 4.195587 2.199990 3.731810 5.274861 3.731834 3.391300 13 N45 4.195587 2.199990 3.731810 3.731834 5.274861 3.391300 14 N6 4.195602 2.200019 5.274893 3.731825 3.731825 4.465188 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 3.984190 2.727123 0.000000 10 N12 2.727123 3.984190 3.094400 0.000000 11 N3 2.727071 2.727071 3.094461 3.094461 0.000000 12 N45 4.465173 3.391342 5.080000 5.948253 5.948285 0.000000 13 N45 3.391342 4.465173 5.948253 5.080000 5.948285 3.094400 14 N6 3.391300 3.391300 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 376.23885575 au Total Nuclear Potential Energy 376.23885575 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124976077 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 57.30 0.02 ONEEL_ 11 127.32 0.05 M1INT 336 0.16 0.00 DRV2EL 1 1971.47 0.72 SORT2 1 578.37 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2740.74 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40182.00 909722.53 50 TEMP01 338048.00 5282.00 338048.00 174159.00 675802.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357538.00 5718251.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 1971.46 k2 3.02 Seward 2740.74 Communication 0.00 Elapsed times: 1 k4 2913.09 k2 3.07 Seward 7520.61 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70831. AO_ShlQ_Proc 70588. AO_ShlQ_Skip 243. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Sun Dec 29 05:22:44 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link RELAX /work1/yannick/Fe52/molcas/Fe52.Relax Making symbolic link EXTRACT /work1/yannick/Fe52/molcas/Fe52.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe52/molcas/Fe52.JobIph Making symbolic link VBWFN /work1/yannick/Fe52/molcas/Fe52.VbWfn Making symbolic link TRAINT /work1/yannick/Fe52/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe52/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe52/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe52/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe52/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe52/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe52/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe52/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe52/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe52/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe52/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe52/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe52/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe52/molcas/Fe52.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe52/molcas/Fe52.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe52/molcas/Fe52.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe52/molcas/Fe52.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe52/molcas/Fe52.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe52/molcas/Fe52.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe52/molcas/Fe52.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe52/molcas/Fe52.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe52/molcas/Fe52.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe52/molcas/Fe52.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe52/molcas/Fe52.GV.off Making symbolic link GV1.off /work1/yannick/Fe52/molcas/Fe52.GV1.off Existing file returncode --- Start Module: rasscf at Sun Dec 29 05:22:46 CET 2002 Input File: yannick.temp_interpret.32375 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sun Dec 29 2002 at 05:22:46 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sun Dec 29 05:10:17 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.75589 4 H23 -2.45003 -4.24357 0.75589 5 O1 2.97462 0.00000 0.75589 6 O23 -1.48740 -2.57607 0.75589 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.75589 12 O23 -1.48740 2.57607 0.75589 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 376.238856 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 2490 Number of determinants 2712 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 5 11 1 -303.46802598 0.00E+00 9 113 1 0.61E-01 -0.23E-01 1.04 0.00 SX NO 11.21 No convergence in the CI section: MAXJT will be increased to 54 2 52 10 1 -303.46974601 -0.17E-02 19 56 1 -0.54E-02 -0.23E-01 1.04 1.14 QN YES 5.85 3 1 9 1 -303.47009196 -0.35E-03 9 113 1 -0.11E-01 -0.63E-02 1.04 1.18 QN YES 5.61 4 13 8 1 -303.47017350 -0.82E-04 9 113 1 -0.46E-02 -0.87E-02 1.03 1.19 QN YES 5.68 5 9 8 1 -303.47020148 -0.28E-04 19 64 1 0.13E-02 -0.10E-01 1.03 1.22 QN YES 5.65 6 17 7 1 -303.47021303 -0.12E-04 9 113 1 0.13E-02 0.71E-02 1.03 1.13 QN YES 5.69 7 16 6 1 -303.47021671 -0.37E-05 9 113 1 0.57E-03 0.89E-02 1.03 1.28 QN YES 5.66 8 31 5 1 -303.47021930 -0.26E-05 9 113 1 -0.30E-03 -0.30E-02 1.03 1.08 QN YES 5.78 9 16 5 1 -303.47021984 -0.55E-06 5 104 1 0.51E-03 0.44E-02 1.03 1.35 QN YES 5.66 10 36 5 1 -303.47022028 -0.44E-06 9 113 1 -0.16E-03 0.13E-02 1.03 1.02 QN YES 5.79 11 2 5 1 -303.47022038 -0.10E-06 5 104 1 0.24E-03 0.78E-03 1.03 1.60 LS YES 5.62 12 7 5 1 -303.47022041 -0.26E-07 5 104 1 0.21E-03 0.14E-02 1.03 1.33 QN YES 5.62 13 43 5 1 -303.47022046 -0.53E-07 9 113 1 0.72E-04 0.31E-03 1.03 1.03 QN YES 5.84 14 1 4 1 -303.47022047 -0.83E-08 5 104 1 0.55E-04 0.26E-03 1.03 1.41 QN YES 5.60 15 29 4 1 -303.47022047 -0.42E-08 9 113 1 -0.57E-04 0.11E-03 1.03 0.75 QN YES 5.74 16 2 4 1 -303.47022048 -0.15E-08 6 101 1 0.21E-04 0.12E-03 1.03 0.93 QN YES 5.60 17 20 3 1 -303.47022048 -0.59E-09 5 104 1 0.10E-04 -0.98E-04 1.03 1.13 QN YES 5.69 Convergence after 17 iterations 18 5 3 1 -303.47022048 -0.20E-09 5 104 1 0.61E-05 -0.98E-04 1.03 1.13 QN YES 5.61 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.470220 conf/sym 111111 2222 Coeff Weight 62 22u200 uuuu 0.16291 0.02654 66 22udu0 uuuu -0.11835 0.01401 75 22uud0 uuuu 0.06839 0.00468 81 22u020 uuuu -0.17365 0.03016 107 u2d20u uuuu 0.10304 0.01062 121 u2uddu uuuu -0.08873 0.00787 133 u2d02u uuuu -0.10998 0.01210 154 22uuu0 2uu0 -0.16758 0.02808 160 22uuu0 u20u -0.17349 0.03010 167 22uuu0 u02u 0.16314 0.02662 172 22uuu0 0uu2 0.16769 0.02812 439 u2u20u 2uu0 -0.16610 0.02759 443 u2u20u u20u -0.17192 0.02956 445 u2u20d uuuu 0.09254 0.00856 450 u2u20u u02u 0.16180 0.02618 455 u2u20u 0uu2 0.16623 0.02763 558 u2duuu 2uu0 0.10604 0.01125 562 u2duuu u20u 0.10990 0.01208 564 u2duud uuuu 0.08143 0.00663 569 u2duuu u02u -0.10326 0.01066 574 u2duuu 0uu2 -0.10613 0.01126 643 u2uduu 2uu0 0.07690 0.00591 647 u2uduu u20u 0.07965 0.00634 649 u2udud uuuu -0.12602 0.01588 654 u2uduu u02u -0.07484 0.00560 659 u2uduu 0uu2 -0.07697 0.00592 830 u2uudu 2uu0 -0.05445 0.00296 834 u2uudu u20u -0.05631 0.00317 836 u2uudd uuuu 0.08930 0.00797 841 u2uudu u02u 0.05306 0.00282 846 u2uudu 0uu2 0.05449 0.00297 898 u2u02u 2uu0 0.17700 0.03133 902 u2u02u u20u 0.18341 0.03364 904 u2u02d uuuu -0.09852 0.00971 909 u2u02u u02u -0.17221 0.02965 914 u2u02u 0uu2 -0.17714 0.03138 1152 02u202 uuuu 0.16110 0.02595 1166 02udu2 uuuu -0.11680 0.01364 1183 02uud2 uuuu 0.06775 0.00459 1195 02u022 uuuu -0.17137 0.02937 1263 u2uuuu 2200 0.17693 0.03131 1264 u2uuud 2uu0 0.06206 0.00385 1270 u2uuuu 2020 -0.16634 0.02767 1277 u2uuud u20u 0.06436 0.00414 1287 u2uuuu uddu -0.16458 0.02709 1289 u2uuud u02u -0.06039 0.00365 1297 u2uuuu duud -0.16380 0.02683 1307 u2uuuu 0202 -0.17710 0.03136 1310 u2uuud 0uu2 -0.06211 0.00386 1314 u2uuuu 0022 0.16645 0.02770 1713 02uuu2 2uu0 -0.16553 0.02740 1717 02uuu2 u20u -0.17133 0.02935 1724 02uuu2 u02u 0.16124 0.02600 1731 02uuu2 0uu2 0.16569 0.02745 Natural orbitals and occupation numbers for root 1 sym 1: 1.005376 1.998664 1.000083 0.974464 1.025600 0.995806 sym 2: 0.999681 1.024919 0.975088 1.000319 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 2490 Number of determinants 2712 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.47022048 RASSCF energy -303.47022048 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.775E-04 Max non-diagonal density matrix element -0.978E-04 Maximum BLB matrix element 0.610E-05 (orbital pair 5, 104 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.47022048 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.9112 -4.4827 -3.3341 -3.3333 -2.9296 -2.9288 -1.5444 -1.5283 -0.9590 -0.9251 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0002 0.4294 -0.0007 -0.0001 0.0006 -0.0030 0.0313 0.0037 -0.0402 -0.0388 2 FE1 1s -0.0004 0.7550 -0.0010 -0.0001 0.0011 -0.0062 0.0669 0.0080 -0.0829 -0.0870 3 FE1 1s -0.0004 0.5156 -0.0018 -0.0003 0.0008 -0.0021 0.0417 0.0049 -0.0773 -0.0495 4 FE1 1s 0.0010 0.0334 0.0038 0.0002 -0.0009 0.0034 -0.0681 -0.0080 0.0434 -0.0414 5 FE1 1s -0.0012 -0.0151 0.0337 0.0067 0.0017 -0.0106 0.0248 0.0075 0.0446 -0.3147 6 FE1 1s 0.0004 0.0006 0.0034 0.0005 0.0001 -0.0020 0.0041 0.0010 0.0324 -0.0878 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1091 -0.0178 0.0011 -0.0087 -0.0005 -0.0005 8 FE1 2px 0.0000 0.0004 0.0001 -0.0005 -0.7215 -0.1180 0.0073 -0.0603 -0.0038 -0.0034 9 FE1 2px 0.0001 0.0001 0.0000 0.0002 -0.3921 -0.0635 0.0030 -0.0234 -0.0021 -0.0023 10 FE1 2px -0.0004 0.0001 0.0006 -0.0040 -0.0067 -0.0011 -0.0018 0.0174 0.0009 0.0059 11 FE1 2px -0.0006 0.0004 0.0002 -0.0003 -0.0006 -0.0004 0.0006 -0.0018 0.0004 0.0043 12 FE1 2pz 0.0000 -0.0005 -0.0005 -0.0001 0.0176 -0.1082 -0.0067 -0.0008 0.0087 0.0049 13 FE1 2pz -0.0002 -0.0034 -0.0035 -0.0005 0.1163 -0.7162 -0.0466 -0.0056 0.0616 0.0350 14 FE1 2pz 0.0001 -0.0016 -0.0026 -0.0004 0.0651 -0.3972 -0.0199 -0.0022 0.0309 0.0036 15 FE1 2pz -0.0019 -0.0092 -0.0064 -0.0002 0.0020 -0.0111 0.0069 0.0000 -0.0537 0.1885 16 FE1 2pz -0.0010 0.0017 -0.0082 -0.0012 -0.0002 0.0041 -0.0086 -0.0024 -0.0378 0.1814 17 FE1 3d0 0.0022 0.0215 0.0002 0.0001 0.0030 -0.0096 0.0106 0.0056 0.0069 -0.0361 18 FE1 3d0 0.0013 0.0144 0.0034 0.0005 0.0016 -0.0041 0.0049 0.0025 0.0127 -0.0256 19 FE1 3d0 0.0013 0.0048 -0.0049 -0.0012 0.0004 -0.0012 -0.0027 -0.0009 0.0254 -0.0841 20 FE1 3d1+ -0.0002 -0.0018 0.0000 0.0000 -0.0001 0.0014 0.0020 -0.0205 -0.0024 0.0008 21 FE1 3d1+ -0.0001 -0.0011 0.0000 0.0005 0.0002 0.0010 0.0011 -0.0117 -0.0008 0.0002 22 FE1 3d1+ 0.0008 0.0002 -0.0006 0.0004 -0.0005 -0.0005 0.0001 0.0035 -0.0007 -0.0023 23 FE1 3d2+ 0.0000 -0.0003 0.0000 0.0001 0.0023 0.0004 -0.0023 0.0195 0.0017 0.0012 24 FE1 3d2+ -0.0002 0.0000 0.0001 -0.0001 0.0003 -0.0001 -0.0008 0.0103 -0.0003 0.0003 25 FE1 3d2+ 0.0010 -0.0004 -0.0002 -0.0038 -0.0005 0.0005 -0.0007 0.0046 0.0022 -0.0067 26 FE1 4f0 0.0000 -0.0001 -0.0002 0.0000 0.0010 -0.0027 -0.0014 -0.0002 0.0009 0.0015 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0039 0.0013 0.0000 0.0005 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0002 -0.0017 -0.0001 0.0000 29 FE1 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 -0.0017 -0.0002 0.0014 0.0018 30 FE2 1s 0.4368 0.0000 0.0022 0.0003 0.0001 -0.0008 0.0122 0.0015 -0.0548 0.0448 31 FE2 1s 0.7808 -0.0001 0.0038 0.0006 0.0001 -0.0009 0.0260 0.0032 -0.1189 0.0921 32 FE2 1s 0.5029 0.0008 0.0044 0.0004 0.0007 -0.0035 0.0216 0.0027 -0.1071 0.1058 33 FE2 1s 0.0065 -0.0054 -0.0020 0.0005 -0.0014 0.0066 -0.0701 -0.0086 0.2267 -0.0985 34 FE2 1s -0.0026 0.0058 -0.0374 -0.0066 -0.0015 0.0106 -0.0142 -0.0062 -0.1078 0.3425 35 FE2 1s 0.0005 -0.0002 -0.0033 -0.0008 0.0000 0.0012 -0.0019 -0.0007 -0.0052 0.0567 36 FE2 2px 0.0000 0.0000 0.0163 -0.1117 0.0001 0.0000 0.0003 -0.0022 0.0000 -0.0004 37 FE2 2px 0.0000 0.0001 0.1087 -0.7428 0.0008 0.0001 0.0019 -0.0159 0.0000 -0.0030 38 FE2 2px 0.0000 0.0000 0.0552 -0.3771 0.0004 0.0001 0.0005 -0.0033 0.0002 -0.0015 39 FE2 2px -0.0001 -0.0002 0.0001 0.0030 -0.0001 -0.0001 -0.0036 0.0253 0.0005 0.0053 40 FE2 2px 0.0006 -0.0001 -0.0008 0.0010 0.0000 0.0001 0.0001 -0.0010 0.0005 0.0015 41 FE2 2pz -0.0003 0.0000 0.1116 0.0163 0.0002 -0.0010 0.0030 0.0004 -0.0018 -0.0090 42 FE2 2pz -0.0022 -0.0002 0.7419 0.1087 0.0011 -0.0069 0.0215 0.0025 -0.0128 -0.0651 43 FE2 2pz -0.0022 0.0001 0.3793 0.0555 0.0006 -0.0036 0.0065 0.0009 0.0171 -0.0534 44 FE2 2pz -0.0006 -0.0044 -0.0149 -0.0020 -0.0014 0.0073 -0.0393 -0.0059 -0.0563 0.3026 45 FE2 2pz -0.0001 0.0011 -0.0116 -0.0024 -0.0002 0.0017 -0.0051 -0.0018 -0.0865 0.2214 46 FE2 3d0 0.0001 0.0033 -0.0019 -0.0002 0.0003 -0.0007 -0.0036 0.0000 0.0233 0.0123 47 FE2 3d0 0.0005 0.0009 -0.0029 -0.0006 -0.0007 0.0041 -0.0052 -0.0006 0.0166 0.0152 48 FE2 3d0 -0.0048 -0.0005 -0.0041 0.0026 0.0002 -0.0011 0.0007 0.0002 -0.0258 0.0688 49 FE2 3d1+ 0.0000 -0.0001 -0.0001 0.0011 0.0000 0.0000 -0.0015 0.0127 0.0034 -0.0022 50 FE2 3d1+ 0.0002 0.0000 -0.0004 0.0016 -0.0006 -0.0001 -0.0013 0.0122 0.0027 -0.0032 51 FE2 3d1+ 0.0005 -0.0002 -0.0006 0.0028 0.0001 0.0000 -0.0009 0.0051 0.0023 -0.0029 52 FE2 3d2+ 0.0000 0.0000 0.0002 -0.0008 0.0001 0.0000 -0.0007 0.0067 0.0011 -0.0016 53 FE2 3d2+ 0.0001 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 -0.0006 0.0063 0.0005 -0.0013 54 FE2 3d2+ -0.0002 0.0001 0.0000 0.0010 0.0003 0.0001 -0.0009 0.0042 0.0061 -0.0087 55 FE2 4f0 0.0001 0.0001 -0.0002 0.0000 0.0000 0.0001 0.0002 0.0000 0.0005 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0005 0.0002 -0.0002 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0005 0.0003 -0.0005 58 FE2 4f3+ 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0003 59 H1 1s 0.0002 0.0007 0.0003 0.0000 0.0004 -0.0003 -0.0725 0.0847 -0.1181 -0.0690 60 H1 1s 0.0003 -0.0002 0.0007 0.0009 0.0015 -0.0010 -0.0049 0.0096 -0.0375 -0.0429 61 H23 1s 0.0002 0.0006 0.0006 0.0001 -0.0002 -0.0004 -0.1122 -0.1065 -0.2127 -0.1212 62 H23 1s 0.0011 -0.0012 0.0020 -0.0013 -0.0005 -0.0026 -0.0080 -0.0111 -0.0616 -0.0824 63 O1 1s -0.0001 -0.0012 0.0005 0.0003 0.0106 -0.0043 0.2917 -0.3287 -0.0057 -0.0216 64 O1 1s 0.0000 -0.0008 0.0043 -0.0010 -0.0072 -0.0004 -0.3454 0.3921 0.0193 0.0367 65 O1 2px 0.0001 -0.0007 -0.0004 0.0005 0.0087 -0.0039 -0.0143 0.0250 -0.2486 -0.1561 66 O1 2px -0.0006 0.0010 -0.0042 0.0003 0.0021 -0.0006 -0.0022 0.0052 -0.2030 -0.1292 67 O1 2px -0.0005 0.0031 -0.0002 -0.0001 0.0002 0.0012 -0.0190 0.0120 -0.0281 -0.0044 68 O1 2pz 0.0000 0.0036 -0.0008 0.0007 -0.0051 -0.0006 -0.0034 0.0048 -0.0339 0.0722 69 O1 2pz 0.0004 0.0036 -0.0028 0.0026 -0.0022 -0.0016 -0.0029 0.0000 -0.0296 0.0684 70 O1 2pz 0.0015 0.0022 -0.0046 0.0013 0.0004 0.0028 -0.0008 -0.0002 0.0336 -0.0542 71 O1 3d0 0.0001 0.0000 0.0004 -0.0004 -0.0002 -0.0008 0.0042 -0.0046 0.0058 0.0009 72 O1 3d1+ 0.0001 -0.0005 0.0010 -0.0007 0.0009 0.0002 0.0019 -0.0017 0.0003 -0.0022 73 O1 3d2+ 0.0001 0.0005 0.0005 -0.0002 -0.0004 0.0006 -0.0121 0.0134 -0.0068 -0.0029 74 O23 1s -0.0001 -0.0031 0.0010 0.0000 -0.0076 -0.0130 0.4554 0.4179 -0.0024 -0.0393 75 O23 1s 0.0003 -0.0001 0.0076 0.0028 0.0075 0.0020 -0.5376 -0.4972 0.0306 0.0572 76 O23 2px 0.0000 0.0011 0.0003 0.0002 0.0008 0.0053 0.0085 0.0179 0.2266 0.1422 77 O23 2px 0.0005 -0.0005 0.0042 -0.0003 -0.0014 0.0002 -0.0003 0.0035 0.1842 0.1160 78 O23 2px 0.0015 -0.0034 0.0010 -0.0038 0.0022 -0.0007 0.0134 0.0111 0.0286 -0.0081 79 O23 2py 0.0000 0.0028 0.0005 0.0007 0.0067 0.0097 0.0175 0.0228 0.3840 0.2389 80 O23 2py 0.0010 0.0001 0.0069 0.0020 0.0034 0.0004 0.0028 0.0043 0.3141 0.1993 81 O23 2py 0.0002 -0.0051 0.0016 0.0005 -0.0002 -0.0027 0.0284 0.0148 0.0349 0.0114 82 O23 2pz 0.0001 0.0076 -0.0013 -0.0008 0.0055 0.0011 -0.0049 -0.0049 -0.0676 0.1354 83 O23 2pz 0.0006 0.0079 -0.0042 -0.0039 0.0035 -0.0021 -0.0045 0.0008 -0.0616 0.1348 84 O23 2pz 0.0040 0.0047 -0.0094 -0.0057 -0.0018 0.0050 0.0007 -0.0021 0.0662 -0.1216 85 O23 3d2- 0.0001 0.0008 0.0007 0.0002 -0.0006 0.0010 -0.0166 -0.0146 -0.0102 -0.0039 86 O23 3d1- -0.0003 0.0009 -0.0014 -0.0011 0.0012 0.0001 -0.0026 -0.0020 -0.0010 0.0038 87 O23 3d0 0.0001 0.0000 0.0006 0.0006 0.0005 -0.0013 0.0067 0.0058 0.0105 0.0008 88 O23 3d1+ -0.0001 0.0005 -0.0008 -0.0002 -0.0003 -0.0001 -0.0018 -0.0013 -0.0008 0.0024 89 O23 3d2+ 0.0000 -0.0005 -0.0004 -0.0005 -0.0014 -0.0008 0.0095 0.0093 0.0065 0.0025 90 N12 1s 0.0000 0.0011 0.0000 -0.0001 -0.0009 -0.0014 -0.0031 -0.0004 0.0073 0.0137 91 N12 2px 0.0000 0.0006 0.0000 0.0000 0.0005 0.0011 0.0043 0.0017 -0.0155 -0.0311 92 N12 2px -0.0002 0.0004 -0.0011 0.0004 0.0022 0.0015 0.0053 -0.0101 -0.0126 -0.0300 93 N12 2py 0.0001 0.0012 0.0000 0.0000 0.0011 0.0019 0.0078 0.0002 -0.0270 -0.0542 94 N12 2py 0.0006 0.0010 -0.0021 -0.0012 0.0007 0.0019 0.0060 0.0038 -0.0195 -0.0483 95 N12 2pz 0.0001 0.0016 0.0000 0.0000 0.0010 0.0011 0.0075 0.0005 -0.0229 -0.0464 96 N12 2pz -0.0001 -0.0001 0.0015 -0.0001 0.0005 0.0043 0.0039 0.0002 -0.0228 -0.0418 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0001 -0.0017 -0.0004 0.0033 0.0060 98 N3 2px 0.0000 -0.0003 0.0000 0.0000 0.0012 -0.0006 -0.0028 -0.0007 0.0083 0.0155 99 N3 2px 0.0000 -0.0022 0.0011 -0.0003 -0.0003 0.0010 0.0002 -0.0018 0.0017 0.0085 100 N3 2pz 0.0001 0.0014 0.0000 0.0000 -0.0011 0.0001 0.0052 0.0017 -0.0155 -0.0293 101 N3 2pz 0.0001 -0.0001 0.0005 0.0004 -0.0030 0.0015 0.0059 0.0031 -0.0180 -0.0295 102 N45 1s 0.0015 0.0001 -0.0018 -0.0015 0.0000 0.0001 -0.0013 -0.0005 0.0468 -0.0815 103 N45 2px 0.0001 -0.0004 0.0011 0.0009 0.0000 0.0001 0.0020 0.0008 -0.1140 0.2018 104 N45 2px -0.0020 -0.0003 0.0023 0.0023 0.0003 -0.0001 0.0033 -0.0037 -0.0898 0.1587 105 N45 2py 0.0001 -0.0007 0.0020 0.0018 -0.0001 0.0002 0.0036 0.0009 -0.1966 0.3480 106 N45 2py -0.0031 -0.0003 0.0036 0.0029 0.0000 -0.0003 0.0041 0.0031 -0.1454 0.2617 107 N45 2pz 0.0001 0.0004 -0.0015 -0.0015 0.0000 -0.0001 -0.0033 -0.0008 0.1595 -0.2799 108 N45 2pz -0.0007 0.0017 -0.0031 -0.0004 0.0001 -0.0004 0.0037 -0.0012 0.1670 -0.3183 109 N6 1s 0.0007 0.0000 -0.0011 0.0010 0.0000 0.0000 -0.0007 0.0003 0.0250 -0.0442 110 N6 2px 0.0000 0.0003 -0.0015 0.0015 0.0000 -0.0001 -0.0022 0.0005 0.1212 -0.2180 111 N6 2px 0.0014 0.0002 -0.0021 0.0013 0.0001 0.0002 -0.0027 -0.0004 0.0957 -0.1757 112 N6 2pz 0.0000 0.0001 -0.0010 0.0011 0.0000 0.0000 -0.0017 0.0002 0.0849 -0.1515 113 N6 2pz -0.0001 0.0007 -0.0018 0.0021 0.0001 -0.0002 0.0010 0.0016 0.0876 -0.1671 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9058 -0.8661 -0.8162 -0.7808 -0.7658 -0.7110 -0.6746 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0054 1.9987 1.0001 1 FE1 1s -0.0030 -0.0020 -0.0378 -0.0014 -0.0005 0.0117 0.0051 0.0033 0.0325 -0.0010 2 FE1 1s -0.0063 -0.0040 -0.0727 -0.0026 -0.0017 0.0110 0.0045 0.0070 0.0662 -0.0019 3 FE1 1s -0.0050 -0.0041 -0.0979 -0.0040 0.0006 0.0695 0.0330 0.0100 0.0570 -0.0035 4 FE1 1s -0.0043 0.0026 0.0908 0.0005 0.0183 0.0411 -0.0342 -0.0298 -0.2105 0.0142 5 FE1 1s 0.0040 -0.0962 -0.0555 0.0268 -0.0181 0.0394 0.1156 -0.0202 0.1675 -0.0027 6 FE1 1s -0.0001 -0.0055 0.0157 0.0036 -0.0067 0.0776 0.0633 -0.0072 -0.0184 0.0016 7 FE1 2px 0.0117 0.0027 -0.0011 0.0035 0.0101 0.0007 -0.0028 -0.0031 -0.0010 0.0003 8 FE1 2px 0.0827 0.0188 -0.0078 0.0246 0.0717 0.0046 -0.0201 -0.0225 -0.0072 0.0020 9 FE1 2px 0.0380 0.0145 -0.0065 0.0080 0.0378 0.0152 -0.0395 -0.0012 -0.0022 0.0015 10 FE1 2px -0.0160 -0.0639 0.0117 -0.0529 -0.0295 0.0048 0.0021 0.0255 0.0022 -0.0098 11 FE1 2px -0.0139 0.0338 0.0240 0.0209 -0.1005 -0.0946 0.2246 -0.0297 -0.0016 0.0018 12 FE1 2pz 0.0004 0.0000 -0.0047 -0.0004 0.0006 0.0081 0.0025 0.0005 -0.0007 0.0000 13 FE1 2pz 0.0027 0.0002 -0.0336 -0.0026 0.0041 0.0572 0.0179 0.0033 -0.0059 0.0001 14 FE1 2pz 0.0004 -0.0002 -0.0288 -0.0023 0.0045 0.0764 0.0250 -0.0009 -0.0071 0.0007 15 FE1 2pz 0.0086 -0.0016 0.0017 0.0035 -0.0215 -0.2956 -0.0646 0.0204 0.1496 -0.0146 16 FE1 2pz 0.0028 0.0201 0.0568 -0.0058 0.0095 -0.2620 -0.1590 0.0179 0.0229 -0.0052 17 FE1 3d0 -0.0275 -0.0082 -0.1189 -0.0038 -0.0122 -0.1027 -0.0533 -0.0531 -0.7923 0.0314 18 FE1 3d0 -0.0106 -0.0047 -0.0468 -0.0007 -0.0055 -0.0255 -0.0120 -0.0336 -0.3356 0.0155 19 FE1 3d0 -0.0058 0.0140 0.0164 -0.0168 0.0391 0.1024 -0.0696 0.0047 -0.1117 0.0062 20 FE1 3d1+ 0.0668 0.0107 0.0067 0.0060 0.0006 -0.0142 0.0484 0.3844 0.0609 0.0400 21 FE1 3d1+ 0.0322 0.0092 0.0049 0.0052 -0.0108 -0.0198 0.0510 0.1263 0.0267 0.0157 22 FE1 3d1+ -0.0100 0.0643 -0.0106 0.0636 -0.0923 -0.0664 0.2415 -0.0689 -0.0055 0.0029 23 FE1 3d2+ -0.0434 -0.0059 0.0023 -0.0826 0.0112 0.0044 -0.0177 -0.4487 0.0063 -0.0427 24 FE1 3d2+ -0.0180 -0.0082 0.0002 -0.0548 0.0230 0.0088 -0.0286 -0.1376 0.0007 -0.0143 25 FE1 3d2+ -0.0365 0.0601 -0.0252 0.0011 0.0050 0.0615 -0.0865 0.0540 0.0096 0.0092 26 FE1 4f0 0.0002 0.0001 0.0017 0.0002 -0.0001 0.0016 0.0015 -0.0004 0.0013 0.0001 27 FE1 4f1+ -0.0015 0.0000 -0.0002 0.0014 0.0013 0.0001 0.0003 -0.0003 0.0000 0.0002 28 FE1 4f2+ 0.0029 0.0003 0.0001 0.0026 -0.0006 0.0001 -0.0015 -0.0002 -0.0001 -0.0001 29 FE1 4f3+ 0.0001 0.0001 0.0021 0.0000 0.0002 0.0026 0.0010 -0.0004 -0.0009 0.0001 30 FE2 1s -0.0012 0.0028 0.0158 0.0004 0.0016 0.0120 0.0044 0.0017 -0.0008 -0.0004 31 FE2 1s -0.0024 0.0051 0.0386 0.0011 0.0038 0.0253 0.0097 0.0056 -0.0003 -0.0015 32 FE2 1s -0.0032 0.0096 0.0191 0.0003 0.0029 0.0314 0.0096 -0.0029 -0.0139 0.0018 33 FE2 1s 0.0133 -0.0457 -0.1906 0.0059 -0.0371 -0.2236 -0.0160 0.0023 0.1141 -0.0087 34 FE2 1s -0.0060 0.1061 0.0680 -0.0305 0.0225 -0.0741 -0.1463 0.0318 -0.1271 -0.0019 35 FE2 1s 0.0005 0.0067 0.0090 -0.0007 0.0024 -0.0847 -0.0597 0.0053 0.0168 -0.0009 36 FE2 2px 0.0022 0.0094 0.0001 -0.0060 -0.0048 0.0006 -0.0010 0.0002 -0.0002 0.0008 37 FE2 2px 0.0157 0.0680 0.0005 -0.0436 -0.0351 0.0043 -0.0074 0.0016 -0.0014 0.0055 38 FE2 2px -0.0014 0.0464 -0.0002 -0.0095 -0.0106 0.0032 -0.0064 0.0030 -0.0005 0.0019 39 FE2 2px -0.0285 -0.1063 -0.0075 0.1259 0.0702 -0.0337 0.0727 -0.0247 0.0034 -0.0055 40 FE2 2px 0.0216 -0.2039 0.0023 -0.0128 0.0575 0.0124 -0.0358 -0.0033 -0.0007 -0.0153 41 FE2 2pz -0.0001 -0.0001 0.0089 0.0002 0.0005 0.0028 0.0009 0.0010 0.0018 -0.0003 42 FE2 2pz -0.0005 -0.0004 0.0643 0.0015 0.0039 0.0204 0.0065 0.0073 0.0133 -0.0025 43 FE2 2pz 0.0003 -0.0021 0.0356 0.0013 0.0018 0.0126 0.0053 -0.0040 -0.0011 0.0014 44 FE2 2pz 0.0030 0.0199 -0.2069 -0.0091 -0.0235 -0.1756 -0.0350 0.0168 0.0470 -0.0087 45 FE2 2pz -0.0026 0.0282 -0.0415 -0.0040 -0.0025 -0.0497 -0.0539 0.0052 -0.0179 0.0006 46 FE2 3d0 -0.0004 0.0006 0.0095 -0.0011 0.0026 0.0229 0.0072 0.6532 -0.0891 -0.2225 47 FE2 3d0 0.0005 0.0015 0.0041 -0.0002 0.0002 -0.0069 -0.0039 0.1524 -0.0362 -0.0514 48 FE2 3d0 0.0069 -0.0166 0.0281 -0.0064 -0.0015 -0.0752 0.0202 -0.0121 -0.0134 -0.0033 49 FE2 3d1+ -0.0628 0.0957 -0.0042 0.0811 0.0311 -0.0032 0.0057 -0.0967 0.0027 0.2794 50 FE2 3d1+ -0.0408 0.0938 -0.0022 0.0519 0.0103 -0.0020 0.0039 -0.0179 0.0006 0.0679 51 FE2 3d1+ -0.0461 0.2016 -0.0174 0.0674 -0.0504 -0.0201 0.0754 -0.0114 0.0032 0.0084 52 FE2 3d2+ -0.0232 0.0677 -0.0023 0.0239 0.0529 -0.0136 0.0329 -0.1664 -0.0009 -0.8363 53 FE2 3d2+ -0.0151 0.0654 -0.0026 0.0117 0.0299 -0.0100 0.0267 -0.0360 -0.0007 -0.1828 54 FE2 3d2+ -0.0127 0.0204 0.0112 -0.0012 0.0840 0.0157 -0.0896 0.0330 -0.0006 0.0243 55 FE2 4f0 -0.0001 0.0009 0.0009 0.0001 0.0000 0.0007 0.0001 -0.0008 -0.0018 0.0003 56 FE2 4f1+ -0.0011 -0.0012 0.0002 0.0004 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0003 57 FE2 4f2+ -0.0004 -0.0010 0.0002 0.0002 0.0016 -0.0003 0.0009 0.0003 0.0000 0.0009 58 FE2 4f3+ 0.0000 0.0001 -0.0010 0.0000 -0.0001 -0.0005 -0.0002 0.0001 0.0004 -0.0001 59 H1 1s 0.1788 0.0273 -0.0016 0.0167 -0.0229 -0.0109 -0.0250 -0.0209 -0.0188 -0.0035 60 H1 1s 0.0831 -0.0462 0.0242 0.0198 -0.0311 -0.0249 0.0578 -0.0430 -0.0155 -0.0090 61 H23 1s -0.1982 -0.0324 0.0131 -0.0154 0.0184 -0.0460 0.0080 0.0362 -0.0161 -0.0013 62 H23 1s -0.0908 0.0511 0.0318 -0.0202 0.0367 0.0133 -0.0848 0.0541 -0.0063 0.0074 63 O1 1s 0.0575 -0.0030 0.0002 0.0239 -0.0122 -0.0210 -0.0047 -0.0386 -0.0038 -0.0085 64 O1 1s -0.0937 -0.0333 0.0010 -0.0411 0.0263 0.0465 0.0794 0.0778 0.0218 0.0185 65 O1 2px 0.3856 0.0499 -0.0012 0.0410 -0.0452 -0.0307 -0.0426 -0.0345 -0.0213 -0.0098 66 O1 2px 0.3154 0.0596 -0.0081 0.0197 -0.0306 -0.0179 -0.0624 -0.0510 -0.0371 -0.0127 67 O1 2px 0.0553 0.0811 -0.0251 -0.0155 0.0271 0.0236 -0.1092 -0.0110 -0.0298 0.0012 68 O1 2pz -0.0132 -0.0313 0.2755 -0.3281 -0.2768 0.1890 -0.0463 -0.0006 -0.0860 -0.0183 69 O1 2pz -0.0120 0.0111 0.1975 -0.2682 -0.2379 0.1975 -0.0438 0.0134 -0.0924 -0.0140 70 O1 2pz 0.0055 -0.1105 0.0583 -0.0838 0.0580 0.1630 -0.1414 0.0341 -0.0871 -0.0004 71 O1 3d0 -0.0082 -0.0023 -0.0008 0.0002 0.0032 0.0004 0.0015 0.0022 0.0031 0.0003 72 O1 3d1+ 0.0010 -0.0021 -0.0010 0.0002 0.0014 -0.0013 -0.0019 0.0043 -0.0034 0.0007 73 O1 3d2+ 0.0102 0.0019 -0.0002 0.0000 -0.0017 0.0000 -0.0002 -0.0056 -0.0030 -0.0003 74 O23 1s -0.0591 -0.0002 0.0049 -0.0217 0.0078 -0.0383 -0.0248 0.0508 0.0120 0.0037 75 O23 1s 0.0993 0.0363 -0.0180 0.0352 -0.0110 0.1627 0.0128 -0.1021 0.0098 -0.0099 76 O23 2px 0.1392 -0.0385 -0.0122 0.4812 -0.4507 0.1811 -0.2733 -0.0667 0.0109 -0.0595 77 O23 2px 0.1190 -0.0255 -0.0084 0.3825 -0.3513 0.1782 -0.2853 -0.0666 0.0244 -0.0562 78 O23 2px 0.0016 0.1749 -0.0137 0.0544 0.0129 0.1232 -0.3299 0.0519 0.0397 0.0157 79 O23 2py 0.4123 0.0919 -0.0264 -0.2342 0.2190 0.0071 0.1613 -0.0453 -0.0071 0.0376 80 O23 2py 0.3363 0.0912 -0.0095 -0.1961 0.1718 -0.0071 0.1552 -0.0661 0.0182 0.0324 81 O23 2py 0.0655 0.0059 0.0200 -0.0372 0.0101 -0.0101 0.0885 -0.0371 0.0380 -0.0083 82 O23 2pz 0.0229 0.0608 0.4895 0.3439 0.3338 0.2369 0.1732 -0.0469 -0.1822 0.0391 83 O23 2pz 0.0173 0.0098 0.3479 0.2792 0.2875 0.2632 0.1893 -0.0596 -0.2000 0.0353 84 O23 2pz -0.0153 0.1788 0.0810 0.0626 -0.0227 0.2280 0.1930 -0.0341 -0.1819 0.0148 85 O23 3d2- -0.0106 -0.0019 0.0001 -0.0009 0.0025 -0.0001 0.0019 0.0058 -0.0037 0.0007 86 O23 3d1- 0.0010 -0.0026 0.0016 0.0011 0.0006 0.0027 0.0014 0.0037 0.0060 0.0001 87 O23 3d0 0.0090 0.0022 -0.0023 -0.0006 -0.0030 0.0023 0.0000 -0.0036 0.0042 0.0001 88 O23 3d1+ 0.0008 0.0011 0.0012 -0.0013 0.0024 0.0030 -0.0004 0.0047 0.0032 0.0000 89 O23 3d2+ 0.0037 0.0008 -0.0002 -0.0005 0.0004 0.0001 -0.0008 -0.0008 0.0019 0.0003 90 N12 1s 0.0026 0.0006 0.0513 0.0128 -0.0344 -0.1220 0.0270 -0.0038 0.0105 -0.0003 91 N12 2px -0.0071 -0.0004 -0.1201 -0.0391 0.0795 0.2881 -0.0719 0.0159 -0.0171 0.0011 92 N12 2px 0.0083 0.0045 -0.1175 -0.0374 0.1386 0.3116 -0.1742 0.0394 -0.0350 0.0013 93 N12 2py -0.0095 0.0011 -0.2097 -0.0493 0.1495 0.5015 -0.1293 0.0258 -0.0321 0.0024 94 N12 2py -0.0162 0.0024 -0.1993 -0.0638 0.1504 0.4835 -0.1618 0.0560 -0.0551 0.0050 95 N12 2pz -0.0077 0.0012 -0.1748 -0.0460 0.1243 0.3994 -0.1062 0.0187 -0.0428 0.0030 96 N12 2pz -0.0046 -0.0081 -0.1867 -0.0496 0.1274 0.5054 -0.1013 0.0425 -0.0346 0.0048 97 N3 1s -0.0001 0.0017 0.0196 -0.0099 0.0316 -0.0228 -0.0898 0.0089 0.0078 -0.0015 98 N3 2px -0.0007 0.0060 0.0522 -0.0244 0.0827 -0.0591 -0.2404 0.0207 0.0086 -0.0036 99 N3 2px 0.0009 0.0025 0.0274 -0.0311 0.1021 -0.0026 -0.2628 0.0519 0.0243 -0.0026 100 N3 2pz 0.0008 -0.0125 -0.0983 0.0524 -0.1706 0.1051 0.4805 -0.0581 -0.0384 0.0063 101 N3 2pz -0.0014 -0.0055 -0.1138 0.0661 -0.2013 0.1356 0.6190 -0.1016 -0.0422 0.0064 102 N45 1s 0.0124 -0.0778 0.0399 -0.0028 0.0119 0.0097 0.0058 -0.0038 -0.0052 -0.0028 103 N45 2px -0.0303 0.1924 -0.0992 0.0080 -0.0249 -0.0271 -0.0130 0.0087 0.0122 0.0054 104 N45 2px -0.0462 0.3446 -0.0835 0.0098 -0.0909 -0.0346 0.0180 0.0052 0.0107 0.0198 105 N45 2py -0.0544 0.3478 -0.1712 0.0073 -0.0546 -0.0442 -0.0288 0.0182 0.0212 0.0199 106 N45 2py -0.0426 0.2732 -0.1166 0.0047 -0.0108 -0.0494 -0.0460 0.0250 0.0157 0.0198 107 N45 2pz 0.0442 -0.2867 0.1326 -0.0042 0.0420 0.0321 0.0204 -0.0190 -0.0117 -0.0111 108 N45 2pz 0.0516 -0.2993 0.2121 -0.0295 0.0620 0.0486 0.0233 -0.0137 -0.0513 -0.0209 109 N6 1s -0.0112 0.0756 0.0171 0.0036 -0.0087 0.0066 -0.0003 0.0019 -0.0022 0.0037 110 N6 2px -0.0561 0.3820 0.0851 0.0144 -0.0430 0.0352 -0.0046 0.0141 -0.0107 0.0226 111 N6 2px -0.0608 0.4292 0.0602 0.0115 -0.0435 0.0423 -0.0157 0.0223 -0.0086 0.0327 112 N6 2pz -0.0396 0.2743 0.0561 0.0068 -0.0310 0.0221 -0.0041 0.0083 -0.0046 0.0150 113 N6 2pz -0.0431 0.2854 0.0866 0.0224 -0.0392 0.0217 0.0207 0.0085 -0.0202 0.0192 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2211 -0.1843 -0.1790 -0.1369 -0.1230 -0.1186 -0.0996 Occ. No. 0.9745 1.0256 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0003 -0.0008 -0.0019 0.0043 0.0050 -0.0138 0.0041 0.0010 -0.0076 0.0014 2 FE1 1s 0.0004 -0.0016 -0.0029 0.0165 0.0103 -0.0277 0.0130 0.0024 -0.0205 0.0030 3 FE1 1s 0.0022 -0.0026 -0.0103 -0.0192 0.0125 -0.0383 -0.0079 0.0013 0.0002 0.0032 4 FE1 1s -0.0101 0.0090 0.0413 -0.0335 -0.1504 0.4090 -0.0241 -0.1024 0.3127 -0.0492 5 FE1 1s 0.0228 -0.0192 -0.0179 -2.1169 0.5489 -1.7049 0.0005 -0.0290 1.3737 -0.6474 6 FE1 1s 0.0000 0.0010 -0.0026 -0.0855 -0.0376 0.1609 -1.8531 -0.3859 0.7663 -0.3791 7 FE1 2px 0.0001 0.0002 -0.0036 0.0000 0.0015 0.0006 0.0001 -0.0014 0.0001 0.0020 8 FE1 2px 0.0007 0.0012 -0.0264 0.0002 0.0107 0.0044 0.0004 -0.0104 0.0008 0.0145 9 FE1 2px -0.0009 -0.0005 -0.0013 0.0006 -0.0092 -0.0002 -0.0016 0.0067 0.0052 0.0120 10 FE1 2px 0.0339 -0.0252 0.0440 -0.0052 0.3049 0.0613 0.0217 -0.3115 -0.1300 -0.2978 11 FE1 2px 0.0069 0.0162 -0.0438 -0.0319 0.3842 0.0690 -0.3198 1.9986 0.0880 -1.0614 12 FE1 2pz -0.0002 -0.0003 0.0003 -0.0006 -0.0002 0.0005 0.0019 -0.0001 0.0013 -0.0006 13 FE1 2pz -0.0018 -0.0023 0.0026 -0.0045 -0.0012 0.0036 0.0136 -0.0006 0.0091 -0.0041 14 FE1 2pz -0.0011 -0.0002 0.0024 0.0001 -0.0038 0.0130 -0.0095 -0.0029 0.0010 -0.0016 15 FE1 2pz 0.0218 -0.0012 -0.0479 -0.0973 0.0598 -0.1526 0.1130 0.0652 -0.0055 -0.0206 16 FE1 2pz 0.0023 0.0014 -0.0036 0.5260 -0.0938 0.3229 -0.7215 -0.0223 -0.5674 0.3555 17 FE1 3d0 -0.0536 -0.0218 0.1041 -0.0022 0.0048 -0.0210 0.0359 0.0051 -0.0112 -0.0001 18 FE1 3d0 -0.0210 -0.0050 0.0452 0.0088 -0.0025 -0.0043 0.0149 0.0025 -0.0049 0.0033 19 FE1 3d0 -0.0154 -0.0012 0.0379 0.1750 -0.0548 0.1684 0.0929 -0.0161 -0.0315 -0.0027 20 FE1 3d1+ -0.4635 -0.4617 0.4351 -0.0008 -0.0031 -0.0023 -0.0064 -0.0070 -0.0034 -0.0037 21 FE1 3d1+ -0.1563 -0.1539 0.1397 0.0004 -0.0235 -0.0072 -0.0062 0.0226 0.0030 0.0081 22 FE1 3d1+ -0.0103 0.0422 -0.0924 -0.0077 -0.0597 0.0273 0.0670 -0.2673 0.0675 0.2070 23 FE1 3d2+ -0.4082 -0.4035 -0.5014 0.0000 0.0206 0.0070 0.0047 -0.0050 -0.0005 -0.0031 24 FE1 3d2+ -0.1238 -0.1318 -0.1512 -0.0010 0.0163 -0.0031 0.0009 -0.0178 -0.0138 -0.0122 25 FE1 3d2+ -0.0322 0.0058 0.0525 0.0040 0.1165 0.1197 0.0047 0.1386 0.1354 0.0857 26 FE1 4f0 0.0001 0.0002 0.0000 0.0002 0.0003 -0.0006 0.0000 0.0002 -0.0013 0.0002 27 FE1 4f1+ 0.0003 0.0007 -0.0006 0.0000 0.0003 0.0001 0.0001 0.0002 0.0001 -0.0001 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0001 -0.0001 -0.0002 -0.0001 -0.0001 29 FE1 4f3+ -0.0001 0.0000 0.0002 -0.0002 0.0001 -0.0001 0.0003 0.0000 0.0001 0.0000 30 FE2 1s 0.0000 -0.0001 -0.0016 0.0253 0.0157 -0.0386 -0.0141 0.0111 -0.0777 0.0044 31 FE2 1s 0.0007 -0.0007 -0.0052 0.0635 0.0358 -0.0885 -0.0308 0.0259 -0.1789 0.0118 32 FE2 1s -0.0028 0.0018 0.0038 0.0322 0.0336 -0.0819 -0.0370 0.0232 -0.1699 0.0027 33 FE2 1s 0.0210 -0.0078 -0.0301 -0.3399 -0.1616 0.3848 0.1731 -0.1526 1.0648 -0.0266 34 FE2 1s -0.0230 0.0161 0.0143 1.6498 -0.3209 1.1237 -0.4910 -0.1160 -0.1553 0.3118 35 FE2 1s -0.0013 0.0007 0.0015 -0.2835 -0.2255 0.6158 1.7252 0.5185 -2.0702 0.6052 36 FE2 2px 0.0006 0.0008 -0.0001 -0.0003 0.0062 0.0016 -0.0004 0.0001 0.0000 0.0011 37 FE2 2px 0.0043 0.0058 -0.0011 -0.0021 0.0457 0.0115 -0.0027 0.0006 -0.0001 0.0079 38 FE2 2px -0.0059 0.0086 -0.0008 -0.0016 0.0060 -0.0012 -0.0036 0.0111 -0.0002 0.0003 39 FE2 2px -0.0275 -0.0036 -0.0273 0.0335 -0.1040 0.0285 0.0760 -0.2176 -0.0077 -0.0627 40 FE2 2px 0.0316 -0.0337 0.0162 -0.0372 -1.5001 -0.5865 0.0403 -0.6547 0.0646 1.4914 41 FE2 2pz 0.0003 -0.0002 -0.0010 -0.0025 0.0009 -0.0029 -0.0008 -0.0002 0.0002 0.0010 42 FE2 2pz 0.0020 -0.0012 -0.0071 -0.0184 0.0067 -0.0216 -0.0055 -0.0012 0.0012 0.0073 43 FE2 2pz -0.0006 0.0006 0.0028 0.0317 0.0016 -0.0097 0.0072 0.0056 -0.0339 0.0078 44 FE2 2pz 0.0077 0.0024 -0.0261 -0.3106 0.0642 -0.0648 -0.1714 -0.0186 0.0964 -0.1210 45 FE2 2pz -0.0075 0.0042 0.0058 1.5897 -0.4720 1.2857 0.5143 0.1310 -0.6331 0.4211 46 FE2 3d0 0.1230 -0.1362 -0.5572 0.0130 -0.0158 0.0382 0.0278 -0.0005 0.0204 -0.0047 47 FE2 3d0 0.0274 -0.0320 -0.1289 -0.0067 -0.0072 0.0108 0.0205 -0.0050 0.0284 0.0005 48 FE2 3d0 0.0186 -0.0048 -0.0055 -0.1274 0.1500 -0.2626 -0.2447 0.1144 -0.3249 -0.0453 49 FE2 3d1+ 0.6042 -0.6124 0.0583 0.0016 -0.0193 -0.0064 0.0028 -0.0252 -0.0073 -0.0130 50 FE2 3d1+ 0.1140 -0.1275 0.0076 -0.0011 0.0136 0.0019 -0.0010 -0.0033 -0.0050 -0.0302 51 FE2 3d1+ -0.0768 0.0708 -0.0504 -0.0203 -0.2922 -0.0961 0.0220 -0.1164 0.0541 0.2920 52 FE2 3d2+ 0.1684 -0.1677 0.2178 0.0004 0.0196 0.0086 -0.0006 0.0159 0.0116 0.0626 53 FE2 3d2+ 0.0269 -0.0275 0.0428 -0.0037 0.0135 0.0016 -0.0017 0.0065 0.0014 -0.0066 54 FE2 3d2+ -0.0285 0.0049 0.0232 0.0255 -0.1916 -0.0618 0.0091 -0.0933 -0.0272 0.1239 55 FE2 4f0 -0.0004 0.0003 0.0008 0.0002 -0.0005 0.0007 0.0006 -0.0002 0.0000 -0.0006 56 FE2 4f1+ -0.0005 0.0008 0.0000 0.0001 0.0002 0.0000 0.0000 -0.0004 -0.0005 -0.0013 57 FE2 4f2+ -0.0003 0.0002 -0.0001 0.0000 0.0007 0.0004 0.0001 0.0007 0.0002 0.0011 58 FE2 4f3+ 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0005 -0.0004 -0.0002 0.0000 -0.0002 59 H1 1s 0.0189 -0.0021 -0.0286 -0.0074 -0.0071 0.0216 0.0042 0.0067 0.0295 -0.0147 60 H1 1s 0.0270 -0.0032 -0.0463 0.0486 -0.0446 -0.0639 0.0028 0.0493 -0.0669 0.1612 61 H23 1s -0.0167 -0.0019 0.0163 -0.0170 -0.0147 0.0369 0.0063 -0.0162 0.0524 -0.0014 62 H23 1s -0.0307 0.0027 0.0439 0.1244 0.0538 -0.0065 0.0605 -0.0292 -0.1496 -0.0844 63 O1 1s 0.0212 -0.0129 -0.0427 -0.0150 -0.0461 0.0438 0.0038 0.0234 0.0464 -0.0296 64 O1 1s -0.0291 0.0170 0.0886 0.0446 0.1504 -0.1108 -0.0029 -0.1145 -0.1554 0.0779 65 O1 2px 0.0384 -0.0198 -0.0500 0.0056 0.0313 -0.0045 0.0181 -0.0575 0.0187 0.0437 66 O1 2px 0.0461 -0.0187 -0.0646 -0.0019 0.0739 0.0053 0.0104 -0.1273 0.0022 0.0195 67 O1 2px 0.0031 0.0021 -0.0042 -0.1231 0.1929 0.2755 -0.0062 -0.3277 0.1710 -0.6364 68 O1 2pz 0.0766 -0.0324 0.0713 -0.0289 -0.0775 0.0304 0.0493 -0.0326 0.0721 -0.0083 69 O1 2pz 0.0638 -0.0240 0.0808 -0.0584 -0.1301 0.0423 0.0407 -0.0131 0.1308 -0.0108 70 O1 2pz 0.0120 -0.0299 0.0757 0.2819 -0.4259 0.0270 0.1796 -0.2627 -0.0665 0.4358 71 O1 3d0 -0.0035 -0.0016 0.0028 0.0002 -0.0031 0.0002 -0.0011 0.0013 0.0002 -0.0024 72 O1 3d1+ 0.0002 0.0007 0.0059 0.0006 0.0017 0.0023 0.0009 -0.0010 0.0021 -0.0017 73 O1 3d2+ 0.0015 0.0017 -0.0064 0.0000 0.0027 -0.0014 0.0004 -0.0021 0.0006 0.0015 74 O23 1s -0.0182 0.0104 0.0325 -0.0300 -0.0120 0.1122 0.0116 -0.0396 0.0857 0.0054 75 O23 1s 0.0237 -0.0140 -0.0724 0.0881 0.0101 -0.3192 -0.0544 0.1608 -0.2703 0.0057 76 O23 2px -0.0743 -0.0581 -0.0322 -0.0039 0.0593 0.0226 -0.0047 -0.1028 -0.0554 -0.0466 77 O23 2px -0.0768 -0.0696 -0.0328 0.0002 0.0490 0.0087 -0.0019 -0.0770 -0.0677 -0.0768 78 O23 2px -0.0710 -0.0036 0.0424 0.2220 0.4207 0.2049 0.2805 -0.4582 -0.1207 0.0503 79 O23 2py 0.0799 0.0203 -0.0040 -0.0067 -0.0118 0.0342 -0.0118 0.0021 -0.0190 0.0685 80 O23 2py 0.0911 0.0291 -0.0294 0.0091 0.0283 0.0518 0.0313 -0.0817 -0.0348 0.0677 81 O23 2py 0.0366 0.0092 -0.0408 0.2492 0.1001 -0.2981 0.1767 0.0127 -0.5803 -0.4468 82 O23 2pz -0.0956 0.0348 -0.0206 -0.0595 0.0132 0.1208 0.0927 0.0105 0.1629 -0.0191 83 O23 2pz -0.0855 0.0234 -0.0294 -0.1161 0.0306 0.1829 0.0888 -0.0314 0.2624 -0.0292 84 O23 2pz -0.0537 0.0409 -0.0243 0.4750 0.3068 0.4223 0.2511 0.1859 -0.1004 -0.3692 85 O23 3d2- 0.0009 0.0006 0.0067 -0.0002 -0.0015 -0.0051 -0.0005 0.0027 0.0009 -0.0016 86 O23 3d1- -0.0001 -0.0006 0.0020 -0.0011 0.0029 -0.0028 -0.0018 0.0003 -0.0051 0.0018 87 O23 3d0 0.0036 0.0021 -0.0022 0.0004 0.0017 0.0034 -0.0014 -0.0020 0.0012 0.0027 88 O23 3d1+ 0.0019 0.0024 0.0041 -0.0008 0.0024 -0.0013 -0.0011 0.0003 -0.0033 -0.0052 89 O23 3d2+ 0.0046 0.0049 -0.0011 0.0001 -0.0020 0.0020 0.0000 0.0011 -0.0006 -0.0010 90 N12 1s 0.0025 0.0025 -0.0108 0.0065 0.0093 -0.0139 0.0224 -0.0021 -0.0058 0.0034 91 N12 2px -0.0111 -0.0129 0.0331 -0.0079 -0.0170 0.0117 0.0071 0.0338 0.0201 -0.0368 92 N12 2px -0.0091 -0.0160 0.0646 0.0022 0.0023 -0.0034 0.0706 -0.0852 -0.0128 -0.1189 93 N12 2py -0.0090 -0.0068 0.0542 -0.0136 -0.0139 0.0267 0.0240 -0.0356 0.0313 0.0156 94 N12 2py -0.0249 -0.0188 0.0930 0.0072 -0.0191 0.0523 0.1422 -0.1352 0.0963 0.0854 95 N12 2pz -0.0125 -0.0109 0.0449 -0.0076 -0.0089 0.0168 -0.0351 -0.0221 0.0063 0.0057 96 N12 2pz -0.0139 -0.0187 0.0783 -0.0097 -0.0170 0.0139 0.0572 -0.0984 0.0234 0.0088 97 N3 1s -0.0012 -0.0029 0.0082 0.0031 -0.0014 -0.0100 0.0063 0.0068 -0.0034 -0.0039 98 N3 2px -0.0007 -0.0039 0.0206 0.0046 -0.0021 -0.0110 -0.0250 0.0018 -0.0111 0.0073 99 N3 2px -0.0093 -0.0147 0.0562 -0.0098 0.0055 -0.0011 -0.0709 -0.1578 -0.0389 0.0636 100 N3 2pz 0.0093 0.0167 -0.0554 -0.0087 0.0026 0.0240 0.0115 0.0126 0.0226 -0.0039 101 N3 2pz 0.0140 0.0302 -0.1053 -0.0217 0.0122 0.0304 0.0594 0.0975 0.0676 -0.0227 102 N45 1s 0.0116 -0.0102 0.0047 0.0546 0.0268 -0.0123 -0.0013 0.0115 -0.0659 0.0043 103 N45 2px -0.0344 0.0308 -0.0121 -0.0252 -0.1631 0.0084 0.0335 -0.0876 0.0440 -0.2140 104 N45 2px -0.0638 0.0691 -0.0383 0.0203 -0.2511 0.0341 0.0939 -0.2055 -0.0125 -0.6808 105 N45 2py -0.0572 0.0526 -0.0208 -0.0464 0.0103 0.1239 0.0414 0.0710 0.1885 0.1297 106 N45 2py -0.0576 0.0479 -0.0127 0.0487 0.0856 0.2512 0.1078 0.2330 0.2803 0.4380 107 N45 2pz 0.0468 -0.0439 0.0198 0.1352 -0.0013 0.0446 0.0764 0.0841 -0.1592 0.1003 108 N45 2pz 0.0719 -0.0623 0.0254 0.1180 0.1051 -0.1253 0.0249 0.2764 -0.5704 0.1881 109 N6 1s -0.0126 0.0110 -0.0031 0.0281 -0.0155 -0.0143 0.0002 0.0051 -0.0325 0.0014 110 N6 2px -0.0700 0.0625 -0.0178 0.0288 -0.0036 -0.0647 -0.0277 0.0461 -0.0871 0.0308 111 N6 2px -0.0977 0.0860 -0.0212 -0.0004 0.0648 -0.0806 -0.0639 0.0924 -0.1219 0.0594 112 N6 2pz -0.0498 0.0464 -0.0101 0.0683 -0.0197 0.0218 0.0469 -0.0284 -0.0948 -0.1090 113 N6 2pz -0.0636 0.0608 -0.0242 0.0617 0.0147 -0.0345 0.0502 -0.0735 -0.2893 -0.2965 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0957 -0.0668 -0.0648 -0.0570 -0.0533 -0.0268 -0.0011 0.0063 0.0266 0.0464 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0041 0.0063 -0.0037 0.0092 -0.0108 0.0077 -0.0006 -0.0059 0.0194 -0.0119 2 FE1 1s -0.0120 0.0154 -0.0063 0.0191 -0.0220 0.0102 -0.0076 -0.0050 0.0334 0.0047 3 FE1 1s 0.0031 0.0064 -0.0161 0.0246 -0.0305 0.0440 0.0259 -0.0466 0.0811 -0.1511 4 FE1 1s 0.5126 0.0194 0.2126 -0.3287 0.2321 -0.6795 -0.6903 0.6813 -0.2614 3.0076 5 FE1 1s -1.1019 4.7984 -1.4966 -0.3845 1.2492 -4.2888 -0.4783 1.6178 -4.1060 -4.9936 6 FE1 1s -2.7742 2.8101 -0.8152 1.0435 -0.3961 -0.6872 -0.1191 0.4463 -1.7962 -0.4846 7 FE1 2px 0.0005 -0.0003 -0.0005 0.0021 0.0022 0.0000 0.0003 -0.0011 -0.0011 0.0003 8 FE1 2px 0.0033 -0.0021 -0.0037 0.0150 0.0162 0.0003 0.0023 -0.0079 -0.0076 0.0019 9 FE1 2px 0.0050 -0.0057 -0.0101 0.0110 0.0067 0.0023 -0.0150 0.0018 -0.0077 -0.0017 10 FE1 2px -0.0209 0.1363 0.2712 -0.4288 -0.3170 0.0283 0.4284 0.1254 -0.0492 0.0125 11 FE1 2px 0.0943 -0.1081 -0.0726 1.0792 1.0167 -0.1916 0.6299 -0.6126 0.2552 0.4266 12 FE1 2pz -0.0025 -0.0004 0.0002 -0.0014 -0.0001 -0.0062 -0.0011 -0.0018 0.0060 0.0050 13 FE1 2pz -0.0183 -0.0030 0.0013 -0.0099 -0.0010 -0.0443 -0.0079 -0.0130 0.0432 0.0367 14 FE1 2pz 0.0091 0.0027 0.0054 -0.0235 0.0186 -0.0473 -0.0104 0.0040 -0.0045 -0.0455 15 FE1 2pz -0.3491 -0.1792 -0.0904 0.0707 -0.0412 0.7842 0.4081 -0.4559 0.3270 0.1042 16 FE1 2pz 2.7055 -1.8900 0.6079 -0.6010 -0.0745 1.3780 0.1246 -0.6544 3.4238 2.2514 17 FE1 3d0 -0.0307 0.0309 -0.0100 0.0206 -0.0131 0.0780 -0.0135 0.0034 0.1030 0.0090 18 FE1 3d0 0.0213 0.0275 -0.0113 0.0269 -0.0287 -0.0047 -0.0226 0.0201 0.0667 0.0111 19 FE1 3d0 -0.3801 -0.2524 0.1836 -0.1116 0.2131 0.0958 -0.0941 0.2025 -0.9705 -0.4887 20 FE1 3d1+ 0.0079 0.0013 -0.0110 -0.0413 -0.0244 0.0063 0.0455 0.0303 -0.0236 0.0033 21 FE1 3d1+ 0.0038 -0.0054 -0.0201 -0.0034 0.0042 0.0017 0.0197 0.0201 -0.0122 0.0010 22 FE1 3d1+ 0.0077 0.0066 0.2036 0.1157 -0.0548 0.0213 -0.1341 0.4236 0.0565 -0.0485 23 FE1 3d2+ -0.0061 -0.0045 -0.0154 0.0149 0.0182 -0.0070 0.0137 -0.0167 0.0130 0.0034 24 FE1 3d2+ -0.0083 0.0078 -0.0186 -0.0383 -0.0110 -0.0027 0.0273 -0.0454 0.0040 0.0021 25 FE1 3d2+ 0.0850 -0.0659 0.4207 0.7662 0.4288 -0.0397 -0.0013 0.6489 0.1174 -0.0043 26 FE1 4f0 -0.0006 0.0001 0.0000 -0.0002 0.0010 0.0028 0.0000 0.0006 -0.0017 0.0012 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 -0.0003 -0.0006 0.0002 -0.0009 -0.0003 -0.0001 0.0000 28 FE1 4f2+ 0.0001 0.0000 0.0002 0.0004 0.0002 0.0000 -0.0018 -0.0009 0.0000 -0.0007 29 FE1 4f3+ 0.0002 0.0003 0.0001 0.0000 -0.0001 0.0009 -0.0006 0.0001 -0.0014 0.0024 30 FE2 1s -0.0325 0.0217 0.0074 -0.0403 0.0647 0.0623 -0.0206 0.0241 0.0175 0.0091 31 FE2 1s -0.0723 0.0455 0.0129 -0.0849 0.1361 0.1180 -0.0449 0.0553 0.0344 0.0228 32 FE2 1s -0.0818 0.0682 0.0339 -0.1254 0.2001 0.2436 -0.0581 0.0560 0.0649 0.0102 33 FE2 1s 0.6685 -0.1624 -0.3144 0.8551 -1.4232 -2.6512 0.1900 -0.1595 -0.4594 0.6009 34 FE2 1s 1.5299 -4.4506 1.8531 -1.5849 1.0944 5.9040 0.5369 -1.8020 5.2301 2.7552 35 FE2 1s 2.2395 -2.8946 0.6321 -0.1608 -0.5249 0.6328 0.2202 -0.4746 1.4698 0.6233 36 FE2 2px -0.0006 -0.0015 -0.0087 -0.0027 0.0024 -0.0013 0.0157 -0.0078 0.0005 0.0017 37 FE2 2px -0.0048 -0.0110 -0.0641 -0.0196 0.0178 -0.0094 0.1162 -0.0579 0.0033 0.0125 38 FE2 2px -0.0022 -0.0014 -0.0120 -0.0015 0.0137 -0.0061 0.0627 -0.0157 0.0041 0.0061 39 FE2 2px 0.0365 0.0534 0.3208 -0.0782 -0.4052 0.1415 -1.3884 0.4583 -0.1044 -0.1627 40 FE2 2px -0.1194 -0.1769 -1.4165 -0.5089 0.1049 -0.0342 -0.0930 -0.9266 -0.1734 -0.0680 41 FE2 2pz -0.0010 -0.0042 -0.0005 0.0044 -0.0042 0.0092 0.0011 0.0003 -0.0027 0.0003 42 FE2 2pz -0.0070 -0.0308 -0.0037 0.0324 -0.0313 0.0683 0.0085 0.0022 -0.0198 0.0023 43 FE2 2pz -0.0032 0.0015 -0.0072 0.0187 -0.0146 -0.0031 -0.0135 0.0247 -0.0271 0.0071 44 FE2 2pz 0.0056 0.1880 0.1271 -0.5640 0.5458 -0.2323 0.0693 -0.3224 0.8624 0.4363 45 FE2 2pz 0.5570 -3.7941 0.9323 0.0363 -0.5983 2.7241 0.4976 -0.9605 1.6996 1.0322 46 FE2 3d0 0.0421 0.0628 -0.0127 0.0119 -0.0051 0.0117 -0.0079 0.0110 0.0006 -0.0081 47 FE2 3d0 0.0206 0.0115 -0.0016 0.0425 -0.0458 0.0087 -0.0177 0.0133 0.0120 0.0684 48 FE2 3d0 -0.4898 -0.3203 -0.0789 -0.7327 0.7245 0.2380 0.6544 -0.7043 0.4028 -0.4820 49 FE2 3d1+ 0.0025 -0.0055 -0.0067 0.0213 0.0212 -0.0019 -0.0051 0.0072 0.0022 0.0032 50 FE2 3d1+ -0.0017 0.0000 0.0025 -0.0144 -0.0075 -0.0036 0.0471 -0.0131 0.0004 -0.0004 51 FE2 3d1+ -0.0125 0.0166 -0.1908 -0.2170 -0.1953 0.0563 -0.2524 -0.2346 -0.0579 -0.0395 52 FE2 3d2+ -0.0027 0.0016 -0.0179 -0.0085 -0.0014 0.0019 -0.0105 -0.0068 -0.0020 0.0036 53 FE2 3d2+ -0.0010 0.0055 -0.0012 -0.0187 -0.0143 0.0023 0.0178 -0.0094 0.0011 -0.0015 54 FE2 3d2+ -0.0161 -0.0448 0.0291 0.1377 0.1585 -0.0518 -0.0463 -0.0169 -0.0185 -0.0600 55 FE2 4f0 0.0008 0.0013 0.0002 0.0001 0.0001 -0.0010 -0.0003 0.0003 -0.0001 0.0010 56 FE2 4f1+ 0.0001 -0.0004 -0.0024 -0.0003 0.0008 -0.0001 0.0004 -0.0004 0.0001 0.0002 57 FE2 4f2+ -0.0001 0.0002 -0.0016 -0.0007 0.0001 0.0001 0.0006 -0.0002 0.0001 -0.0001 58 FE2 4f3+ 0.0000 -0.0010 0.0006 0.0004 -0.0004 -0.0001 -0.0004 0.0004 -0.0002 0.0013 59 H1 1s -0.0037 -0.0145 0.0053 -0.0467 -0.0233 -0.0503 -0.0016 0.0300 -0.0094 0.0428 60 H1 1s 0.0324 -0.0428 -0.1906 0.3847 0.1202 -0.1878 -0.0538 -0.2125 0.0222 0.1757 61 H23 1s -0.0021 -0.0317 0.0120 -0.0069 0.0526 -0.1152 -0.0075 -0.0398 -0.0221 0.0826 62 H23 1s 0.0805 0.0459 0.1093 0.0502 -0.6465 -0.2198 0.0721 0.1321 -0.0677 0.3249 63 O1 1s 0.0054 -0.0070 0.0238 -0.0473 -0.0322 -0.0457 -0.0328 0.0339 0.0069 -0.0152 64 O1 1s 0.0010 0.0396 -0.1042 0.0556 -0.0080 0.1749 0.1047 -0.1234 -0.0355 0.0675 65 O1 2px 0.0375 0.0181 0.0024 0.1448 0.0270 0.0033 -0.0135 -0.0766 0.0184 -0.0691 66 O1 2px 0.0385 0.0466 0.0533 0.1051 0.0396 0.0231 -0.0078 -0.1273 -0.0027 -0.1710 67 O1 2px -0.0450 0.1179 0.6382 -1.9479 -0.9394 -0.2647 -0.1315 1.1827 -0.1670 0.4684 68 O1 2pz 0.0304 0.0411 0.0608 0.0303 -0.0568 0.0055 0.0157 0.0494 0.0050 0.0576 69 O1 2pz 0.0592 0.0336 0.0885 0.0362 -0.0804 0.0551 -0.0050 0.1056 -0.0065 0.0449 70 O1 2pz -0.2493 -0.4328 -0.4605 -0.1542 -0.1758 -0.0589 -0.9177 -0.7675 -0.4594 -0.4998 71 O1 3d0 0.0029 0.0015 0.0024 -0.0001 -0.0019 0.0000 -0.0046 0.0019 -0.0031 -0.0023 72 O1 3d1+ 0.0011 0.0001 0.0001 -0.0002 -0.0051 -0.0081 -0.0034 -0.0037 -0.0008 -0.0039 73 O1 3d2+ 0.0012 -0.0013 -0.0022 0.0041 0.0000 -0.0046 0.0006 -0.0037 -0.0026 0.0077 74 O23 1s 0.0193 -0.0296 -0.0053 -0.0068 0.0602 -0.1097 0.0341 -0.0439 0.0028 0.0039 75 O23 1s 0.0131 0.1087 0.0395 0.1625 -0.1264 0.3811 -0.1321 0.2185 -0.0346 0.0472 76 O23 2px -0.0319 -0.0233 -0.0395 -0.0781 0.0747 -0.0183 -0.0087 -0.1504 -0.0418 0.0941 77 O23 2px -0.0290 -0.0261 -0.0592 -0.0756 0.0613 -0.0413 0.0023 -0.2562 -0.0498 0.2090 78 O23 2px 0.0678 0.1351 1.1820 0.7203 -1.2090 0.6607 -0.0782 2.3484 0.1837 -0.9508 79 O23 2py -0.0543 -0.0374 0.0817 0.0320 0.1889 -0.0329 -0.0871 0.0580 -0.0034 0.1075 80 O23 2py -0.0577 -0.0357 0.1336 0.0625 0.1208 -0.0530 -0.1414 0.0830 0.0246 0.2668 81 O23 2py -0.0903 0.3491 -0.3986 -0.6083 -2.3490 1.0679 0.3943 -0.3763 -0.1319 -1.0588 82 O23 2pz 0.0545 0.0272 -0.0954 0.0616 -0.0668 -0.0028 -0.0087 -0.1009 0.0071 0.0890 83 O23 2pz 0.0987 -0.0077 -0.1213 0.0643 -0.0648 0.0741 0.0304 -0.1859 -0.0316 0.0436 84 O23 2pz -0.4132 -0.4724 1.1063 0.4347 -0.0925 -0.2207 0.7021 0.7827 -0.1960 -0.5047 85 O23 3d2- 0.0018 0.0000 0.0012 -0.0013 -0.0087 -0.0065 -0.0021 -0.0011 -0.0051 0.0103 86 O23 3d1- -0.0017 0.0020 0.0031 -0.0054 0.0033 0.0157 -0.0079 0.0003 -0.0028 0.0041 87 O23 3d0 0.0055 0.0015 -0.0027 0.0014 0.0011 -0.0009 0.0036 0.0019 -0.0054 -0.0017 88 O23 3d1+ -0.0006 -0.0009 -0.0034 -0.0013 0.0048 0.0081 0.0036 0.0007 0.0000 0.0024 89 O23 3d2+ -0.0014 0.0010 0.0004 -0.0037 0.0003 0.0045 -0.0060 -0.0021 0.0024 -0.0066 90 N12 1s -0.0274 0.0072 -0.0025 0.0152 -0.0133 0.0001 0.0002 -0.0064 0.0291 0.0753 91 N12 2px 0.0016 -0.0071 0.0055 -0.0317 -0.0221 -0.0030 -0.1805 -0.0750 -0.0038 -0.1071 92 N12 2px -0.1108 0.0007 0.0422 -0.3003 -0.1799 0.0672 -0.4437 -0.2676 -0.0631 -0.2835 93 N12 2py -0.0003 -0.0099 0.0126 -0.0260 0.0240 -0.0220 0.1153 0.1082 0.0300 -0.0707 94 N12 2py -0.1507 -0.0950 0.1081 0.0519 0.1383 0.0400 0.3318 0.4377 0.0494 -0.1087 95 N12 2pz 0.0984 -0.0085 0.0136 -0.0506 0.0135 0.0614 -0.0386 -0.0241 -0.2985 -0.0024 96 N12 2pz 0.0424 0.0315 -0.0066 -0.0791 -0.0881 0.1471 -0.0819 -0.1322 -0.7751 0.0046 97 N3 1s -0.0088 0.0026 -0.0038 0.0048 -0.0083 0.0015 -0.0056 -0.0007 0.0121 0.0342 98 N3 2px 0.0368 -0.0015 0.0017 0.0070 0.0109 0.0254 0.0430 0.0670 -0.0999 -0.0010 99 N3 2px 0.1614 0.0437 0.0403 -0.0099 -0.0330 0.0122 0.1348 0.2666 -0.2426 -0.0825 100 N3 2pz 0.0114 -0.0133 0.0007 0.0150 0.0483 0.0045 0.0362 0.0142 -0.1041 -0.0320 101 N3 2pz -0.0355 -0.0059 -0.0123 0.1354 0.1069 0.0053 0.1112 0.0354 -0.2098 -0.0745 102 N45 1s -0.0124 0.0208 -0.0114 -0.0320 0.0253 -0.0492 0.0128 -0.0056 -0.0048 0.0026 103 N45 2px 0.0541 0.0596 0.2203 0.1079 -0.0130 -0.0001 0.0643 -0.1306 -0.0085 -0.0091 104 N45 2px 0.1294 0.1976 0.6511 0.2325 -0.0890 -0.0201 0.1931 -0.4524 -0.0837 -0.1047 105 N45 2py 0.0556 0.0703 0.0418 -0.0043 -0.1109 0.0165 0.0209 -0.0331 -0.0057 -0.0160 106 N45 2py 0.0933 0.1613 0.0400 0.0021 -0.2095 -0.0438 -0.0418 -0.0020 -0.1075 -0.2132 107 N45 2pz 0.0296 0.3057 0.0369 -0.1097 0.1174 -0.0358 0.0351 -0.0897 0.0040 -0.0250 108 N45 2pz -0.1458 1.0048 0.1266 -0.7470 0.7718 -0.1872 0.5755 -0.6917 0.1695 -0.2681 109 N6 1s -0.0033 0.0118 0.0113 0.0003 0.0149 -0.0217 -0.0373 0.0340 -0.0005 0.0003 110 N6 2px -0.0416 0.0309 0.1922 -0.0220 0.0046 -0.0060 -0.0400 0.0060 -0.0070 0.0021 111 N6 2px -0.0813 0.0957 0.6547 0.0020 -0.0179 0.0407 -0.3836 0.1290 0.0228 0.0908 112 N6 2pz 0.0365 0.0909 -0.1213 -0.0064 0.0790 -0.0070 -0.0548 0.1294 0.0228 -0.0238 113 N6 2pz 0.0107 0.2885 -0.4119 -0.1721 0.4170 -0.0206 -0.2838 0.3991 0.1546 -0.1697 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0610 0.0683 0.0871 0.0924 0.1113 0.1496 0.1858 0.1976 0.2080 0.2204 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0096 -0.0027 0.0144 -0.0169 -0.0274 -0.0082 0.0899 0.0115 -0.0117 0.0054 2 FE1 1s -0.0121 -0.0124 0.0352 -0.0263 -0.0722 -0.0161 0.1570 0.0174 -0.0198 0.0127 3 FE1 1s -0.0594 0.0217 0.0117 -0.0859 -0.0047 -0.0258 0.3924 0.0631 -0.0537 0.0080 4 FE1 1s 0.9165 -0.4873 0.7641 1.3433 -1.6110 -0.4036 -2.6387 -0.7805 0.2427 0.7682 5 FE1 1s 0.4791 1.8467 6.6715 6.4181 2.7331 -4.1631 4.1018 7.5131 -2.5413 -2.7003 6 FE1 1s 0.1102 0.1021 0.7602 0.6180 0.1578 -0.1153 0.1303 0.4383 -0.0730 -0.3282 7 FE1 2px 0.0035 0.0008 0.0004 -0.0012 0.0003 -0.0019 0.0019 -0.0061 0.0040 -0.0103 8 FE1 2px 0.0251 0.0061 0.0032 -0.0086 0.0020 -0.0141 0.0140 -0.0447 0.0292 -0.0751 9 FE1 2px 0.0325 -0.0070 0.0043 -0.0122 -0.0006 0.0027 0.0094 -0.0243 0.0302 -0.0742 10 FE1 2px -0.4950 -0.0104 -0.2271 0.3946 0.0703 -0.2862 -0.0680 -0.1282 -0.7436 1.0691 11 FE1 2px -0.9630 1.4740 0.3651 0.1715 -0.1119 -0.7468 -0.1087 -0.6069 -0.6002 -0.1723 12 FE1 2pz -0.0026 -0.0001 -0.0020 -0.0046 0.0042 0.0011 0.0110 0.0056 -0.0010 -0.0050 13 FE1 2pz -0.0186 -0.0008 -0.0147 -0.0337 0.0303 0.0080 0.0800 0.0409 -0.0073 -0.0365 14 FE1 2pz -0.0066 0.0033 0.0289 -0.0009 0.0067 0.0022 0.0804 0.0522 -0.0114 -0.0575 15 FE1 2pz -0.4008 0.1575 -1.1124 -0.5598 1.1789 0.1904 -1.5842 -0.7797 0.2632 0.9128 16 FE1 2pz -0.0187 -0.4776 -2.2072 -1.5504 -0.3253 0.6362 -0.6097 -1.4387 0.3734 0.8368 17 FE1 3d0 0.0206 -0.0001 0.0602 0.0496 -0.0631 -0.0344 0.0532 0.0145 -0.0173 0.0374 18 FE1 3d0 0.0368 0.0106 0.0743 0.0757 -0.0399 -0.0084 0.0104 -0.0272 0.0063 0.0493 19 FE1 3d0 0.0607 -0.2083 0.2768 -0.1156 -0.6573 -0.0526 0.0162 1.0522 -0.1908 -1.8032 20 FE1 3d1+ 0.0419 0.0241 -0.0083 -0.0193 0.0116 -0.0193 0.0028 -0.0246 -0.0196 -0.0246 21 FE1 3d1+ 0.0409 0.0372 -0.0138 -0.0189 -0.0052 0.0120 0.0013 0.0201 -0.0111 0.0363 22 FE1 3d1+ -0.3494 -0.4832 0.0997 0.0897 0.1668 -0.0812 -0.1331 0.3792 -0.1459 0.3536 23 FE1 3d2+ 0.0180 0.0333 -0.0016 -0.0006 -0.0097 0.0010 -0.0042 0.0183 0.0085 0.0423 24 FE1 3d2+ 0.0224 0.0479 -0.0095 0.0087 -0.0020 -0.0308 0.0123 -0.0302 0.0414 -0.0117 25 FE1 3d2+ -0.4843 -0.6192 0.1884 -0.0498 0.0962 0.1153 -0.1199 0.1709 -0.2187 -0.2902 26 FE1 4f0 0.0001 0.0001 0.0022 0.0009 -0.0013 -0.0013 0.0005 0.0028 -0.0007 -0.0012 27 FE1 4f1+ -0.0004 -0.0007 0.0018 -0.0016 0.0007 0.0010 -0.0009 0.0009 -0.0008 0.0014 28 FE1 4f2+ 0.0000 -0.0004 -0.0015 0.0013 -0.0001 -0.0011 0.0001 0.0003 0.0018 0.0009 29 FE1 4f3+ -0.0002 -0.0011 0.0004 -0.0001 -0.0017 -0.0008 0.0010 -0.0002 -0.0004 0.0003 30 FE2 1s 0.0178 -0.0067 0.0214 0.0166 -0.0203 0.0095 -0.0084 -0.0100 0.0098 -0.0036 31 FE2 1s 0.0389 -0.0175 0.0520 0.0392 -0.0559 0.0113 -0.0224 -0.0263 0.0227 0.0027 32 FE2 1s 0.0498 -0.0060 0.0389 0.0353 -0.0013 0.0732 -0.0045 -0.0104 0.0247 -0.0605 33 FE2 1s -0.1338 -0.0903 0.2064 0.1194 -0.9838 -1.0607 -0.0915 -0.3992 -0.1941 1.5486 34 FE2 1s -0.9120 -1.6145 -6.7792 -7.0933 -2.0865 4.3641 -2.3037 -6.8321 2.3144 1.9883 35 FE2 1s -0.0753 -0.0635 -0.8722 -0.5689 0.0967 0.3383 -0.2680 -0.5996 0.1571 0.3157 36 FE2 2px 0.0019 -0.0152 0.0066 0.0034 0.0021 0.0024 -0.0002 -0.0076 -0.0112 -0.0022 37 FE2 2px 0.0138 -0.1124 0.0491 0.0250 0.0155 0.0175 -0.0016 -0.0563 -0.0835 -0.0166 38 FE2 2px -0.0072 -0.0559 0.0254 0.0035 0.0136 -0.0013 -0.0039 -0.0223 -0.0453 0.0004 39 FE2 2px 0.3735 1.1774 -0.4823 -0.3643 -0.2538 0.1246 0.0441 0.5341 0.8456 -0.0967 40 FE2 2px 0.6844 -0.1966 -0.2385 0.1774 -0.2240 0.4879 0.0649 0.8941 1.0296 0.5301 41 FE2 2pz 0.0010 -0.0019 0.0071 0.0045 -0.0139 -0.0147 -0.0029 0.0119 -0.0048 -0.0018 42 FE2 2pz 0.0073 -0.0142 0.0529 0.0335 -0.1034 -0.1092 -0.0215 0.0882 -0.0358 -0.0133 43 FE2 2pz 0.0242 -0.0020 0.0712 0.0624 -0.0496 -0.0441 -0.0091 0.0448 -0.0091 -0.0228 44 FE2 2pz -0.3281 -0.0350 -1.4952 -1.2763 0.7877 1.2485 -0.1511 -2.0557 0.5554 1.4072 45 FE2 2pz -0.4088 -0.4053 -2.3629 -2.2609 -0.4070 1.3073 -0.8371 -2.0819 0.6821 0.6167 46 FE2 3d0 0.0195 0.0068 0.0331 0.0361 -0.0127 0.0343 0.0297 -0.0540 0.0087 0.0379 47 FE2 3d0 0.0294 -0.0061 0.0225 0.0267 -0.0549 0.0034 -0.0467 -0.0262 0.0086 0.0191 48 FE2 3d0 -1.0213 0.0643 -1.5956 -1.3390 1.6219 -0.7684 -0.2125 0.8335 -0.2766 0.0935 49 FE2 3d1+ -0.0131 0.0177 -0.0080 0.0119 -0.0198 0.0406 0.0006 -0.0277 -0.0475 -0.0489 50 FE2 3d1+ -0.0022 -0.0675 0.0163 -0.0043 -0.0005 0.0283 -0.0031 -0.0074 -0.0247 -0.0279 51 FE2 3d1+ 0.4294 0.2312 0.0363 -0.0807 0.3330 -1.0187 0.0668 0.5240 1.4388 0.8669 52 FE2 3d2+ 0.0296 0.0070 0.0271 -0.0243 0.0349 -0.0702 -0.0032 -0.0389 -0.0337 0.0527 53 FE2 3d2+ 0.0213 -0.0148 0.0172 -0.0192 0.0322 -0.0522 0.0001 -0.0037 0.0167 -0.0197 54 FE2 3d2+ -0.3356 -0.1494 -0.4961 0.4112 -0.8038 1.7226 0.0847 0.7403 0.6190 -0.6764 55 FE2 4f0 0.0007 -0.0007 0.0007 0.0003 -0.0014 0.0003 -0.0005 0.0001 0.0008 -0.0009 56 FE2 4f1+ 0.0014 -0.0010 0.0011 -0.0012 0.0007 0.0004 -0.0003 -0.0004 -0.0023 0.0012 57 FE2 4f2+ -0.0002 -0.0008 -0.0001 -0.0002 -0.0006 0.0013 -0.0004 -0.0002 -0.0023 -0.0008 58 FE2 4f3+ 0.0012 -0.0003 0.0017 0.0013 -0.0014 -0.0009 -0.0003 -0.0004 -0.0001 0.0008 59 H1 1s 0.0069 -0.0001 -0.0083 -0.0541 0.0601 0.0295 -0.0636 0.0646 -0.0743 0.0216 60 H1 1s -0.0265 0.1051 -0.1597 -0.2004 0.4511 0.4946 -0.6696 0.9529 -0.9681 0.3400 61 H23 1s -0.0304 0.0029 -0.0873 0.0067 0.0895 -0.0069 -0.0697 0.0029 0.0955 -0.1348 62 H23 1s 0.0565 0.0106 -0.4667 0.0836 0.7957 -0.0097 -0.5980 -0.2456 1.1935 -1.7073 63 O1 1s 0.0044 0.0038 -0.0300 -0.0008 0.0630 0.0382 -0.0424 0.0381 0.0170 0.0457 64 O1 1s 0.1443 -0.1787 0.2122 0.0129 -0.3827 -0.2192 0.1535 -0.5178 -0.0874 -0.3844 65 O1 2px -0.0300 0.0568 -0.0484 0.0410 0.0250 -0.0211 0.0299 -0.1009 0.1426 -0.0016 66 O1 2px -0.0824 0.1131 -0.1124 0.0955 -0.0121 -0.1521 0.1489 -0.2334 0.3857 -0.0295 67 O1 2px 0.5140 -0.8165 0.1944 -0.3656 -0.4067 -0.6897 0.3391 -0.9045 0.2361 -0.4075 68 O1 2pz -0.0959 0.0911 -0.0212 0.0324 0.0571 -0.0147 0.0858 0.0035 0.0523 -0.0230 69 O1 2pz -0.2141 0.2090 -0.0469 0.1265 0.1706 -0.0839 0.1411 0.0778 0.1469 -0.0953 70 O1 2pz 1.8295 0.0259 -0.5821 -1.8906 -1.8752 2.2534 -0.0459 -0.2975 1.6627 -0.3803 71 O1 3d0 -0.0021 -0.0011 -0.0008 0.0058 -0.0101 0.0038 -0.0004 -0.0009 0.0053 0.0014 72 O1 3d1+ 0.0055 0.0017 -0.0029 -0.0110 -0.0003 0.0028 0.0079 -0.0026 0.0057 -0.0015 73 O1 3d2+ -0.0016 0.0005 -0.0027 -0.0079 0.0012 0.0049 -0.0084 0.0029 -0.0087 -0.0006 74 O23 1s 0.0031 0.0373 -0.0211 0.0334 0.1112 0.0518 -0.0628 -0.0827 0.0166 -0.0613 75 O23 1s -0.0682 -0.0544 0.0959 -0.0421 -0.8290 -0.2205 0.1091 0.3666 -0.0448 0.7365 76 O23 2px -0.0414 0.0697 -0.0152 0.0973 -0.1140 0.0029 0.0082 -0.0203 -0.0232 -0.1663 77 O23 2px -0.1019 0.1666 -0.0878 0.2467 -0.1627 0.0210 -0.0495 -0.0102 0.0279 -0.2692 78 O23 2px -0.1865 -2.3637 0.3525 -0.5639 0.9320 1.6993 -0.0509 -0.2684 0.3176 -1.8690 79 O23 2py 0.0167 -0.0312 0.0149 0.0119 -0.0411 -0.1570 0.0090 0.0813 0.1472 -0.0291 80 O23 2py 0.0589 0.0148 -0.0120 0.0978 0.0497 -0.3633 -0.0502 -0.0030 0.4334 -0.0363 81 O23 2py 0.6633 1.1411 -0.2325 0.0502 1.2857 -0.1521 -0.0565 -0.8561 0.5528 -0.6526 82 O23 2pz 0.0703 -0.0501 0.0229 0.0047 0.1450 0.0908 0.1430 0.0406 -0.0795 0.0039 83 O23 2pz 0.1686 -0.0720 0.0847 0.0384 0.3878 0.1760 0.2051 0.1796 -0.2393 -0.1174 84 O23 2pz -1.8891 -1.1208 -0.7447 -1.4507 -2.2396 0.2730 -0.4028 -3.5633 -0.2783 0.5472 85 O23 3d2- -0.0035 0.0013 -0.0153 -0.0067 0.0045 -0.0089 -0.0101 0.0025 0.0134 0.0039 86 O23 3d1- 0.0100 0.0032 0.0062 0.0029 0.0062 -0.0131 -0.0120 0.0054 0.0058 -0.0053 87 O23 3d0 0.0075 -0.0007 0.0108 0.0021 -0.0115 -0.0063 -0.0015 -0.0142 -0.0047 0.0139 88 O23 3d1+ 0.0065 -0.0003 -0.0011 0.0085 -0.0038 0.0101 -0.0078 0.0115 -0.0041 -0.0056 89 O23 3d2+ 0.0027 0.0112 0.0035 0.0049 -0.0024 -0.0064 0.0047 0.0083 -0.0011 0.0227 90 N12 1s -0.0011 -0.0026 -0.0180 -0.0287 -0.0005 -0.0192 0.0684 -0.0168 -0.0042 -0.0351 91 N12 2px 0.0091 -0.2109 -0.1378 0.1808 0.0307 -0.0822 -0.0456 -0.0683 -0.0673 -0.0214 92 N12 2px -0.0613 -0.6860 -0.6203 0.7342 0.1085 -0.4672 -0.5130 -0.4051 -0.3757 0.0373 93 N12 2py 0.1300 0.0967 -0.0254 0.0327 -0.0236 0.0090 -0.1101 0.0294 0.0348 -0.0581 94 N12 2py 0.3915 0.1998 -0.1505 0.0567 -0.1711 0.1615 -1.1404 0.4765 0.0301 0.0683 95 N12 2pz -0.1075 -0.0199 0.1122 -0.0728 0.0661 0.0879 -0.0166 -0.0777 0.0880 0.0310 96 N12 2pz -0.3510 -0.0553 0.2648 -0.4057 0.1426 0.6635 -0.4496 -0.8032 0.4545 1.1504 97 N3 1s -0.0070 -0.0143 -0.0131 -0.0088 -0.0033 0.0153 0.0267 0.0360 -0.0049 0.0345 98 N3 2px 0.1038 -0.0321 -0.1675 0.0446 0.0042 -0.0322 0.0805 -0.0253 -0.0210 0.0132 99 N3 2px 0.2717 -0.1532 -0.5980 0.2418 0.0530 -0.0995 0.6831 0.0645 -0.2915 0.5881 100 N3 2pz 0.0396 0.0451 -0.0572 0.0462 0.0078 -0.0041 -0.0221 -0.0639 -0.0406 0.0679 101 N3 2pz 0.0766 0.1278 -0.2336 0.0963 0.0528 -0.1104 -0.2192 -0.6199 0.0577 0.1667 102 N45 1s 0.0199 -0.0141 0.0218 0.0482 0.0353 0.0299 0.0194 0.0139 0.0527 0.0209 103 N45 2px 0.1010 -0.0254 0.0200 -0.1157 0.0413 -0.1137 -0.0177 0.0444 -0.0275 0.0258 104 N45 2px 0.5505 -0.0505 0.2891 -0.6494 0.4435 -1.3109 -0.1490 0.2003 -0.3420 0.2574 105 N45 2py -0.1126 0.0432 -0.1197 -0.0279 -0.0523 -0.0434 -0.0144 0.0924 -0.0021 -0.0210 106 N45 2py -0.6834 0.2910 -0.5986 -0.0698 -0.5381 0.0164 -0.1649 0.8456 -0.4758 -0.6813 107 N45 2pz 0.0360 -0.0313 -0.0406 -0.0640 -0.0549 0.0307 -0.0537 0.0228 -0.0741 -0.0415 108 N45 2pz -0.3261 -0.3019 -0.8371 -0.7026 0.3226 0.1818 -0.1598 0.3461 -0.1245 -0.1100 109 N6 1s -0.0030 0.0313 0.0091 0.0014 0.0235 0.0027 0.0033 -0.0298 -0.0462 -0.0101 110 N6 2px 0.0358 0.0386 0.0204 0.0330 -0.0036 0.0457 0.0116 -0.0087 0.0484 -0.0200 111 N6 2px 0.2054 0.3532 -0.0017 0.1106 -0.0925 0.6770 0.0798 -0.4809 -0.1674 -0.0665 112 N6 2pz -0.0693 -0.0202 -0.0243 -0.0572 0.0099 -0.0734 -0.0187 0.0142 0.0930 -0.0090 113 N6 2pz -0.3674 0.1578 -0.3931 -0.5735 0.4206 -0.5524 -0.0881 0.0022 0.0533 0.1282 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2476 0.2663 0.2804 0.3213 0.4019 0.4476 0.6361 0.6682 0.7279 0.7850 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0140 0.0027 -0.0029 -0.0018 -0.0050 0.0963 0.0357 -0.0043 0.0556 0.0040 2 FE1 1s 0.0421 0.0080 -0.0132 -0.0050 -0.0060 0.1384 0.0936 -0.0121 0.1685 0.0122 3 FE1 1s -0.0177 -0.0024 0.0200 0.0009 -0.0370 0.6016 0.0488 -0.0020 -0.0292 -0.0021 4 FE1 1s 1.7287 -0.1240 0.5465 -0.2503 0.3209 -4.9627 -0.1867 0.0022 0.4253 -0.0019 5 FE1 1s 0.6513 0.0800 4.3751 -1.7871 0.4839 -2.0070 0.9501 -0.2160 0.2400 0.2203 6 FE1 1s -0.3865 0.0010 0.0271 -0.0636 0.0625 -0.2288 -0.3190 -0.0049 0.2597 0.0349 7 FE1 2px 0.0011 -0.0031 0.0052 0.0017 -0.0139 -0.0003 0.0008 0.0017 0.0037 -0.0027 8 FE1 2px 0.0081 -0.0224 0.0379 0.0125 -0.1015 -0.0023 0.0062 0.0126 0.0278 -0.0205 9 FE1 2px 0.0142 -0.0567 0.0296 0.0086 -0.1701 -0.0074 -0.0037 -0.0097 -0.0093 0.0245 10 FE1 2px -0.3467 1.8597 -0.3367 -0.2650 2.7617 0.1277 0.0601 0.4034 0.0035 -0.2556 11 FE1 2px -0.0367 -1.0702 -0.5334 0.4351 0.7325 0.0067 -0.0778 -0.2425 -0.1591 0.2242 12 FE1 2pz -0.0083 0.0020 -0.0055 0.0013 0.0000 -0.0121 -0.0025 -0.0002 0.0223 0.0002 13 FE1 2pz -0.0607 0.0146 -0.0399 0.0091 -0.0001 -0.0881 -0.0188 -0.0017 0.1660 0.0012 14 FE1 2pz -0.0604 0.0180 -0.0717 0.0192 0.0058 -0.1382 -0.0413 0.0066 -0.1097 -0.0051 15 FE1 2pz 1.1824 -0.3200 1.6404 -0.4332 -0.1221 3.4564 1.2955 -0.1566 0.1237 0.1061 16 FE1 2pz 0.2772 -0.0828 -0.1991 0.2498 -0.1430 0.6242 0.2176 0.0516 -0.7342 -0.0891 17 FE1 3d0 -0.0292 -0.0198 0.0998 -0.0276 0.0095 0.0538 -0.0257 0.0038 -0.1517 0.0005 18 FE1 3d0 -0.1312 -0.0332 0.0886 -0.0094 -0.0029 -0.0094 0.0549 -0.0040 0.1587 -0.0045 19 FE1 3d0 0.8303 0.9903 -3.8014 0.8450 -0.1840 -0.8564 -1.0433 0.1968 -0.2793 -0.1834 20 FE1 3d1+ 0.0033 -0.1060 -0.0219 -0.0486 -0.0306 -0.0053 -0.0020 -0.0012 -0.0155 0.1155 21 FE1 3d1+ -0.0063 -0.0729 -0.0475 -0.0912 -0.0356 0.0014 0.0182 0.0273 0.0853 -0.2806 22 FE1 3d1+ 0.0760 0.1683 0.7017 2.6087 -2.0492 -0.0488 -0.0872 -0.2541 -0.0681 0.2034 23 FE1 3d2+ -0.0094 0.0533 -0.0326 -0.0776 0.0212 -0.0042 0.0016 0.0255 -0.0028 0.0178 24 FE1 3d2+ -0.0057 0.0615 -0.0282 -0.1394 0.0293 0.0030 -0.0113 -0.0608 -0.0439 0.0345 25 FE1 3d2+ 0.1911 -0.2656 0.8570 3.3069 1.6429 0.1434 -0.0077 -0.2050 0.1430 0.1847 26 FE1 4f0 -0.0005 0.0007 -0.0007 -0.0002 -0.0006 0.0068 0.0004 0.0001 -0.0027 -0.0001 27 FE1 4f1+ -0.0003 -0.0008 0.0001 0.0019 -0.0014 -0.0001 -0.0002 0.0020 -0.0003 0.0023 28 FE1 4f2+ -0.0001 0.0020 0.0000 0.0011 0.0071 0.0005 0.0001 -0.0002 0.0001 0.0014 29 FE1 4f3+ 0.0020 -0.0001 -0.0003 -0.0010 -0.0006 0.0075 0.0014 -0.0001 0.0020 0.0002 30 FE2 1s -0.0616 -0.0030 -0.0183 0.0115 -0.0013 -0.0092 0.0187 0.0012 -0.0068 -0.0015 31 FE2 1s -0.1351 -0.0113 -0.0262 0.0257 -0.0039 -0.0155 0.1113 -0.0004 -0.0383 -0.0031 32 FE2 1s -0.1859 0.0136 -0.1283 0.0383 -0.0008 -0.0569 -0.2459 0.0190 0.0746 -0.0078 33 FE2 1s 1.2295 -0.6661 3.2016 -0.8731 0.1603 0.2515 2.0683 -0.2595 -0.0053 0.1711 34 FE2 1s -0.5801 0.2718 -5.4557 2.1134 -0.6110 2.5372 -1.3897 0.2817 -0.3210 -0.2814 35 FE2 1s 0.0082 -0.0315 -0.1418 0.1129 -0.0660 0.4737 0.1182 0.0242 -0.3258 -0.0369 36 FE2 2px -0.0018 0.0073 -0.0001 0.0003 0.0095 0.0006 -0.0009 -0.0154 -0.0001 0.0021 37 FE2 2px -0.0133 0.0542 -0.0011 0.0025 0.0711 0.0047 -0.0066 -0.1172 -0.0009 0.0156 38 FE2 2px -0.0038 0.0060 -0.0048 0.0027 0.0343 0.0010 0.0056 0.0888 0.0014 -0.0133 39 FE2 2px 0.1486 -0.0397 0.3031 -0.0155 -1.5574 -0.0753 -0.0535 -0.5828 -0.0432 0.1744 40 FE2 2px 0.0623 -0.4822 -0.1255 -0.1158 -0.4604 -0.0256 0.0364 0.4480 0.0516 -0.3613 41 FE2 2pz -0.0059 -0.0021 0.0166 -0.0064 0.0013 0.0056 -0.0226 0.0010 -0.0016 0.0001 42 FE2 2pz -0.0436 -0.0158 0.1237 -0.0476 0.0098 0.0421 -0.1711 0.0079 -0.0119 0.0006 43 FE2 2pz -0.0944 -0.0053 0.0103 0.0004 0.0015 -0.0607 0.0855 -0.0044 0.0238 -0.0003 44 FE2 2pz 1.5689 -0.2349 0.3642 0.0619 -0.0925 1.6425 0.3506 -0.0512 0.1726 0.0403 45 FE2 2pz -0.2996 0.0577 -1.5859 0.6221 -0.1948 0.9685 0.3146 0.0392 -0.4635 -0.0698 46 FE2 3d0 0.0546 -0.0051 -0.0276 0.0105 -0.0067 0.1618 0.0717 0.0067 -0.2697 -0.0092 47 FE2 3d0 -0.0925 -0.0157 0.0489 -0.0157 0.0053 -0.1194 -0.1319 -0.0137 0.6103 0.0220 48 FE2 3d0 1.7005 -0.0590 1.9064 -0.5516 0.0273 0.6555 1.0426 -0.1473 -0.9073 0.0860 49 FE2 3d1+ 0.0009 0.0307 0.0189 -0.0322 -0.0272 -0.0004 -0.0108 -0.2334 -0.0098 -0.2702 50 FE2 3d1+ 0.0052 0.0053 0.0193 -0.0029 0.0501 0.0003 0.0422 0.7321 0.0172 0.6115 51 FE2 3d1+ 0.0032 -0.4374 -0.1069 1.2801 -1.5069 -0.0491 -0.1183 -1.0758 0.0002 -0.6477 52 FE2 3d2+ -0.0181 0.0323 -0.0364 0.0311 -0.0230 -0.0007 -0.0182 -0.0697 0.0125 0.4214 53 FE2 3d2+ 0.0100 0.0080 0.0407 -0.0027 0.0192 0.0010 0.0464 0.2897 -0.0278 -0.9961 54 FE2 3d2+ 0.2060 -0.5935 0.1192 -1.3087 0.3215 -0.0090 -0.0001 -0.2645 0.0087 1.0237 55 FE2 4f0 -0.0022 0.0002 -0.0028 0.0009 0.0000 -0.0055 -0.0032 0.0001 0.0020 -0.0003 56 FE2 4f1+ -0.0001 -0.0004 -0.0011 -0.0007 0.0028 0.0001 0.0001 0.0025 -0.0001 -0.0001 57 FE2 4f2+ 0.0000 0.0002 0.0006 0.0013 0.0007 0.0000 0.0001 0.0027 0.0002 -0.0007 58 FE2 4f3+ -0.0004 -0.0002 0.0007 0.0002 -0.0001 0.0001 0.0011 -0.0002 0.0003 -0.0001 59 H1 1s -0.0662 -0.1045 -0.0815 -0.0015 -0.0437 -0.0237 -0.0249 0.0860 0.0956 0.0302 60 H1 1s -1.0998 -1.8216 -1.0406 0.0401 -0.3868 1.0879 -0.1354 -0.0319 -0.0894 -0.1791 61 H23 1s -0.1271 0.1333 -0.0179 0.0286 0.0324 -0.0274 -0.0512 -0.0835 0.2259 -0.0379 62 H23 1s -2.2689 1.9997 -0.2069 0.2805 0.1490 2.2630 -0.2610 0.1102 -0.2462 0.1362 63 O1 1s -0.0405 -0.0410 -0.0317 0.0029 0.0572 -0.0442 -0.0209 0.0084 -0.0535 0.0111 64 O1 1s 0.4576 0.4479 0.2293 -0.2157 -1.1908 0.1698 0.0507 0.2477 0.0118 0.0150 65 O1 2px 0.0985 0.1759 0.0214 -0.0153 0.0217 -0.2110 0.0106 0.0614 -0.0018 0.0467 66 O1 2px 0.3234 0.6177 -0.0032 -0.0812 0.4024 -0.6275 -0.0659 -0.0273 -0.1046 0.0673 67 O1 2px 1.3742 2.4791 1.1726 -0.7305 -0.5523 -1.0617 0.2670 0.1648 -0.0624 -0.0290 68 O1 2pz 0.0746 -0.0728 -0.0475 -0.0255 -0.1136 0.0479 0.0673 0.0391 0.1047 -0.0087 69 O1 2pz 0.1913 -0.2062 -0.1794 -0.0684 -0.4388 0.1250 0.0491 -0.0490 -0.0258 -0.0004 70 O1 2pz -0.5263 0.0263 -1.8522 -1.1766 -0.1691 -0.0180 -0.8662 0.2798 0.3394 0.0053 71 O1 3d0 0.0104 0.0003 0.0083 0.0105 0.0050 0.0153 0.0063 0.0044 -0.0251 -0.0085 72 O1 3d1+ 0.0044 -0.0003 -0.0006 0.0043 0.0028 0.0018 0.0102 0.0291 0.0167 0.0138 73 O1 3d2+ 0.0017 -0.0067 -0.0085 0.0038 -0.0190 -0.0077 -0.0031 0.0255 0.0288 0.0092 74 O23 1s -0.0893 0.0326 0.0051 0.0212 -0.0518 -0.0963 -0.0424 0.0052 -0.0924 -0.0220 75 O23 1s 0.9083 -0.4052 -0.2720 0.1942 1.1288 0.5001 0.0742 -0.2442 0.0614 -0.0396 76 O23 2px -0.0970 0.0453 0.0987 0.1401 -0.0225 0.2154 0.0022 0.0124 0.0371 -0.2011 77 O23 2px -0.3286 0.1206 0.3093 0.4946 0.0153 0.6603 0.0574 0.0602 0.0353 0.2699 78 O23 2px -1.2255 1.6227 1.0226 0.5382 0.1847 1.1054 -0.2004 -0.0748 0.1598 0.6719 79 O23 2py -0.1894 0.1700 -0.0017 -0.1255 0.0093 0.3637 -0.0216 0.0678 -0.0500 0.1773 80 O23 2py -0.6685 0.5358 0.0761 -0.4457 0.3360 1.1371 0.1061 -0.0830 0.0843 -0.0769 81 O23 2py -2.7696 1.9329 -0.7183 -0.6326 -0.9724 1.7706 -0.3815 0.3379 0.0566 -0.4433 82 O23 2pz 0.1397 0.1108 -0.0427 0.0257 0.1050 0.1150 0.1300 -0.0585 0.1741 0.0289 83 O23 2pz 0.3523 0.3511 -0.1801 0.1259 0.3885 0.3151 0.1151 0.0477 -0.0804 -0.0173 84 O23 2pz -1.7488 0.4902 -4.1840 3.0887 -0.1764 0.0889 -1.9141 0.0635 0.6627 -0.2538 85 O23 3d2- 0.0011 0.0101 -0.0188 -0.0016 0.0292 -0.0092 -0.0086 -0.0185 0.0493 0.0156 86 O23 3d1- -0.0035 -0.0063 0.0124 0.0059 0.0021 -0.0027 -0.0111 0.0377 -0.0218 0.0192 87 O23 3d0 0.0148 -0.0043 -0.0034 -0.0115 -0.0057 0.0282 0.0105 -0.0035 -0.0489 0.0079 88 O23 3d1+ -0.0007 0.0059 0.0089 -0.0136 0.0058 -0.0015 -0.0070 -0.0006 -0.0234 -0.0098 89 O23 3d2+ -0.0042 -0.0078 -0.0074 -0.0054 0.0176 0.0063 0.0034 0.0196 -0.0333 0.0473 90 N12 1s 0.0002 -0.0381 0.0029 0.0007 0.0467 -0.0171 0.0253 0.0056 0.0872 -0.0184 91 N12 2px -0.0023 -0.0425 -0.0864 -0.0471 0.0267 -0.0404 -0.1029 0.0134 -0.3314 -0.0150 92 N12 2px 0.2098 0.0175 -0.9449 -1.4139 -0.5936 0.0698 0.1010 0.1717 0.4146 -0.2676 93 N12 2py 0.0312 0.0092 -0.0489 0.0956 0.0285 -0.0779 -0.2025 -0.0271 -0.6638 0.1000 94 N12 2py 0.6638 0.7106 -0.3302 1.4586 0.3652 0.2273 0.1113 0.0647 0.6459 -0.1823 95 N12 2pz -0.0581 -0.0479 0.0845 -0.0567 0.0663 -0.0469 -0.1006 -0.0622 -0.3937 0.0881 96 N12 2pz -0.7167 -0.0476 1.2945 -1.0748 0.5092 -0.0012 0.3820 0.0214 0.8751 -0.0915 97 N3 1s -0.0037 0.0418 0.0005 -0.0051 -0.0442 -0.0134 0.0045 -0.0132 0.0151 0.0252 98 N3 2px -0.0138 -0.0376 0.0576 0.0147 0.0129 0.0322 0.0684 -0.0418 0.1810 0.0776 99 N3 2px -0.4622 0.1897 0.5065 0.3827 0.1458 -0.0512 0.0331 0.1165 -0.0170 -0.2355 100 N3 2pz -0.0496 -0.0111 0.0296 0.0549 -0.0707 -0.0396 -0.0518 0.1156 -0.1815 -0.1632 101 N3 2pz -0.2264 -0.6692 0.8079 0.5759 -0.2971 0.0160 0.1583 -0.2192 0.4038 0.3134 102 N45 1s 0.0156 -0.0210 -0.0086 0.0114 -0.0172 -0.0114 0.0890 -0.0922 -0.0137 0.0119 103 N45 2px 0.0750 -0.0111 0.0910 -0.0048 -0.0527 0.0688 -0.3729 0.0128 0.0407 -0.1152 104 N45 2px -0.0461 0.2409 0.3677 0.4932 -0.3452 -0.1653 0.5306 -0.7178 -0.2111 -0.1964 105 N45 2py 0.1384 -0.0222 0.1593 -0.1201 0.0410 0.1274 -0.6271 0.4901 0.0854 0.0325 106 N45 2py 0.1332 -0.0012 0.8270 -0.9160 0.2059 -0.2770 0.9950 -0.6415 -0.3795 0.4343 107 N45 2pz -0.0552 0.0405 -0.0203 -0.0066 -0.0130 -0.0618 0.3652 -0.3228 -0.1116 0.1014 108 N45 2pz 0.6846 -0.0398 0.5883 -0.5157 0.3229 0.2407 -0.6292 0.6602 -0.0377 0.0044 109 N6 1s 0.0057 0.0196 0.0045 -0.0062 0.0167 -0.0046 0.0535 0.0817 -0.0064 -0.0072 110 N6 2px -0.0665 -0.0152 -0.0649 0.0037 -0.0072 -0.0758 0.4159 0.3674 -0.0456 -0.0096 111 N6 2px -0.0282 0.1374 -0.3435 -0.1306 -0.0513 0.1514 -0.6336 -0.7411 0.1916 0.1984 112 N6 2pz -0.0188 -0.0232 -0.0156 0.0370 -0.0010 -0.0295 0.2061 0.2784 -0.0484 -0.0881 113 N6 2pz 0.3194 0.0561 0.2885 0.2678 -0.3130 0.1102 -0.4058 -0.6325 -0.0295 -0.0005 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8396 0.8832 0.9330 1.0664 1.1579 1.1734 1.1878 1.1990 1.2238 1.2649 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0249 0.0068 0.0021 -0.0015 0.0277 0.0254 -0.0027 -0.0075 -0.0030 0.0385 2 FE1 1s 0.0106 0.0417 0.0092 -0.0058 0.0910 0.0867 -0.0118 -0.0074 -0.0092 0.0925 3 FE1 1s -0.3916 -0.1014 -0.0141 0.0053 -0.0231 -0.0351 0.0136 -0.0626 -0.0021 0.0818 4 FE1 1s 2.1675 0.5438 0.0745 -0.0390 -0.8997 -0.6906 0.0887 0.3121 0.1547 0.1411 5 FE1 1s -0.3955 -0.2713 -0.0555 -0.0866 -2.1922 -2.1089 0.5004 -0.9763 0.2544 -1.0815 6 FE1 1s 0.1528 0.1647 0.0229 0.0234 0.2397 0.1262 0.0533 -0.2121 -0.0169 -0.1381 7 FE1 2px 0.0054 -0.0203 -0.0012 0.0011 -0.0059 0.0075 -0.0005 -0.0034 -0.0056 0.0003 8 FE1 2px 0.0402 -0.1526 -0.0086 0.0086 -0.0446 0.0569 -0.0038 -0.0258 -0.0431 0.0020 9 FE1 2px -0.0159 0.0771 0.0061 -0.0050 0.0284 -0.0325 0.0035 0.0167 0.0380 -0.0037 10 FE1 2px -0.0547 0.0157 0.2242 0.0769 -0.6641 0.5346 -0.9228 -0.2653 -0.7300 0.0313 11 FE1 2px -0.2025 0.7300 0.0738 0.2767 0.0264 -0.0386 0.3561 0.1148 0.1194 0.0143 12 FE1 2pz 0.0110 0.0054 0.0011 -0.0008 -0.0015 0.0015 -0.0012 0.0046 -0.0006 -0.0073 13 FE1 2pz 0.0823 0.0404 0.0081 -0.0063 -0.0116 0.0116 -0.0091 0.0345 -0.0044 -0.0552 14 FE1 2pz 0.0812 -0.0033 -0.0029 0.0037 0.0008 -0.0104 0.0012 0.0072 0.0037 -0.0530 15 FE1 2pz -1.9207 -0.3282 -0.0509 0.0252 0.4834 0.2945 0.0663 -0.6731 -0.0759 0.7260 16 FE1 2pz -0.8270 -0.4474 -0.0611 -0.0119 -0.0613 0.0278 -0.0940 0.1022 -0.0419 0.1854 17 FE1 3d0 0.3421 0.0639 0.0043 0.0056 0.2555 0.2165 -0.0147 -0.1647 -0.0408 0.3445 18 FE1 3d0 -0.5283 -0.1155 -0.0099 -0.0110 -0.6337 -0.5427 0.0454 0.3571 0.0990 -0.8121 19 FE1 3d0 1.4688 -0.0251 0.0021 -0.0283 0.7719 0.8826 -0.3096 0.2378 -0.2018 -0.1049 20 FE1 3d1+ -0.0268 0.0498 0.1207 -0.3566 -0.1396 0.1344 -0.0799 -0.0318 -0.1459 -0.0124 21 FE1 3d1+ 0.1141 -0.3105 -0.2721 0.6948 0.4516 -0.4216 0.2816 0.1145 0.4504 0.0173 22 FE1 3d1+ -0.1655 0.9805 0.4143 -0.8330 -0.0466 0.2453 0.6196 0.1646 0.0718 -0.1579 23 FE1 3d2+ 0.0058 -0.0362 0.0922 -0.4326 0.1264 -0.0677 0.1908 0.0481 0.0639 -0.0146 24 FE1 3d2+ -0.0656 0.2319 -0.1347 0.9728 -0.3935 0.2384 -0.5076 -0.1416 -0.2399 0.0425 25 FE1 3d2+ 0.0882 -0.1545 0.2157 -1.3399 -0.0567 0.2539 0.3393 0.0932 -0.2076 -0.1506 26 FE1 4f0 0.0043 0.0009 0.0002 -0.0003 -0.0075 -0.0063 0.0009 0.0023 0.0010 -0.0066 27 FE1 4f1+ -0.0002 -0.0003 0.0037 0.0004 0.0002 0.0004 -0.0001 0.0001 0.0003 0.0003 28 FE1 4f2+ -0.0002 -0.0005 0.0011 -0.0001 -0.0033 0.0026 -0.0008 -0.0008 -0.0030 0.0004 29 FE1 4f3+ -0.0042 -0.0005 0.0000 0.0001 -0.0024 -0.0027 0.0011 -0.0021 0.0004 0.0041 30 FE2 1s 0.0160 0.0040 0.0015 -0.0008 -0.0070 -0.0002 -0.0062 0.0421 0.0016 -0.0440 31 FE2 1s 0.0419 0.0104 0.0040 -0.0021 -0.0166 0.0038 -0.0203 0.1345 0.0052 -0.1243 32 FE2 1s 0.0424 0.0104 0.0026 -0.0015 -0.0191 -0.0157 0.0033 -0.0121 -0.0012 -0.0646 33 FE2 1s -1.2929 -0.0704 -0.0274 0.0237 -0.5817 -0.6865 0.2880 -0.6124 0.1487 1.1231 34 FE2 1s 0.3074 0.0866 0.0372 0.0485 1.9381 1.9006 -0.4139 0.4828 -0.3154 1.0998 35 FE2 1s -0.1512 -0.1358 -0.0187 -0.0095 -0.0405 0.0482 -0.1094 0.4133 0.0150 0.0799 36 FE2 2px 0.0004 -0.0057 0.0111 -0.0006 -0.0061 0.0064 -0.0021 -0.0019 -0.0001 0.0008 37 FE2 2px 0.0030 -0.0436 0.0850 -0.0047 -0.0471 0.0499 -0.0159 -0.0150 -0.0011 0.0061 38 FE2 2px -0.0029 0.0296 -0.0520 -0.0063 0.0367 -0.0374 0.0151 0.0126 0.0011 -0.0046 39 FE2 2px 0.0032 0.0899 -0.0846 0.0826 0.0031 -0.0012 -0.0659 -0.0199 0.1380 -0.0438 40 FE2 2px 0.0218 0.0001 -0.3715 0.0487 0.2210 -0.2977 0.0736 0.0724 -0.3317 0.0435 41 FE2 2pz 0.0069 0.0005 -0.0001 -0.0001 -0.0057 -0.0057 0.0012 -0.0023 0.0008 -0.0054 42 FE2 2pz 0.0529 0.0040 -0.0007 -0.0011 -0.0443 -0.0444 0.0090 -0.0182 0.0065 -0.0418 43 FE2 2pz -0.0388 -0.0018 0.0012 -0.0004 -0.0083 0.0027 -0.0079 0.0565 0.0017 -0.0485 44 FE2 2pz -0.9886 -0.0651 -0.0083 0.0289 0.4609 0.2644 0.1330 -0.8032 -0.0761 1.2728 45 FE2 2pz 0.1643 0.0165 0.0009 0.0125 0.4685 0.5503 -0.2425 0.8106 -0.0093 0.5746 46 FE2 3d0 0.3515 0.0402 0.0040 -0.0073 -0.1631 -0.1314 0.0163 0.0478 0.0168 -0.2134 47 FE2 3d0 -0.8692 -0.0948 -0.0086 0.0205 0.4605 0.3664 -0.0323 -0.1986 -0.0528 0.6783 48 FE2 3d0 0.1383 -0.1096 -0.0450 -0.0103 -0.2312 -0.3471 0.2158 -0.9430 -0.0198 -0.2368 49 FE2 3d1+ -0.0202 0.1167 -0.3347 -0.1517 -0.0366 0.0512 0.0200 -0.0012 -0.0190 -0.0053 50 FE2 3d1+ 0.0315 -0.2116 0.7146 0.3609 0.0879 -0.1382 -0.0706 0.0006 0.0166 0.0159 51 FE2 3d1+ -0.0436 0.4636 -0.2263 -0.2583 -0.1639 0.3848 0.5176 0.0941 0.1926 -0.0993 52 FE2 3d2+ 0.0353 -0.1051 -0.3021 -0.0309 0.0371 -0.0551 -0.0471 -0.0092 -0.0162 0.0046 53 FE2 3d2+ -0.0944 0.3186 0.6785 0.0739 -0.0934 0.1351 0.1196 0.0263 0.0142 -0.0120 54 FE2 3d2+ 0.1533 -0.8473 -0.5675 0.0450 0.3298 -0.5682 -0.5582 -0.0955 -0.0858 0.0993 55 FE2 4f0 -0.0001 -0.0003 0.0004 0.0000 -0.0071 -0.0057 0.0008 0.0032 0.0012 -0.0138 56 FE2 4f1+ -0.0003 0.0005 0.0016 -0.0021 -0.0005 0.0011 0.0032 0.0006 -0.0027 0.0002 57 FE2 4f2+ 0.0002 0.0002 0.0008 0.0000 0.0027 -0.0032 0.0005 0.0005 -0.0028 -0.0001 58 FE2 4f3+ -0.0006 0.0001 0.0001 -0.0001 -0.0008 0.0004 -0.0004 0.0035 0.0007 0.0019 59 H1 1s 0.0297 0.1806 0.0983 -0.0563 -0.6380 -0.1250 -0.4954 -0.2974 -0.0717 0.3549 60 H1 1s -0.1807 -0.1295 -0.3198 0.2945 1.7003 -0.0269 1.3507 0.7385 0.5314 -0.7640 61 H23 1s 0.1526 -0.0830 -0.0696 0.0017 -0.5436 -0.8925 0.8026 -0.2465 0.1876 0.8289 62 H23 1s -0.4529 -0.1401 0.2752 -0.2094 0.8065 2.2858 -2.0211 0.3166 -0.8589 -1.7783 63 O1 1s -0.0191 0.0161 0.0988 0.0417 -0.0226 0.0489 -0.0702 -0.0028 -0.0591 0.0724 64 O1 1s -0.3042 0.0418 0.1474 0.0275 0.0249 -0.2005 0.0707 -0.0313 0.1909 0.1877 65 O1 2px -0.0209 -0.0015 0.1321 0.0023 0.2708 -0.0457 0.1902 0.1626 0.0866 -0.2226 66 O1 2px 0.2480 0.1564 0.0595 0.0462 -0.6105 0.3953 -0.5496 -0.2822 -0.4505 0.2829 67 O1 2px 0.3059 -0.1630 0.4517 -0.0620 -1.0635 0.1063 -0.9527 -0.6378 -0.1871 0.3513 68 O1 2pz 0.0444 -0.0820 0.2089 0.0068 -0.0113 0.0720 0.0090 0.0727 -0.0657 0.0322 69 O1 2pz -0.2018 -0.0971 -0.0986 -0.0788 0.1888 -0.2595 0.2061 -0.0034 0.2444 -0.0534 70 O1 2pz 0.7711 -0.5127 -0.4520 0.5424 0.7431 0.3652 -0.6996 0.0977 -0.0379 0.1881 71 O1 3d0 -0.0047 -0.0026 0.0142 0.0608 0.0736 0.0180 0.0331 0.0039 0.0092 0.0271 72 O1 3d1+ -0.0241 -0.0196 0.0565 -0.0039 0.0035 0.0042 0.0053 -0.0058 0.0042 -0.0058 73 O1 3d2+ -0.0135 0.0216 0.0302 -0.0100 -0.0824 -0.0367 -0.0635 -0.0338 0.0017 0.0395 74 O23 1s -0.0102 -0.0551 -0.1052 -0.0353 0.0811 0.0016 0.0498 0.0329 0.0568 0.1489 75 O23 1s -0.5706 -0.2891 -0.1739 -0.0371 -0.3640 -0.0922 0.0001 -0.1650 -0.1717 0.4442 76 O23 2px 0.0672 -0.1770 -0.0108 0.0878 -0.0092 -0.1921 0.0653 -0.0757 -0.0248 0.2399 77 O23 2px -0.3662 0.2221 0.0543 0.0829 -0.1706 0.2456 -0.2030 0.0315 -0.0739 -0.2909 78 O23 2px -0.0258 -1.2789 0.3315 -1.0152 0.2033 0.7849 -0.9087 0.1020 -0.3536 -0.4710 79 O23 2py -0.0103 0.1293 0.1683 -0.0623 -0.0646 -0.3138 0.3156 -0.0720 0.1704 0.3997 80 O23 2py -0.5417 -0.1543 0.0159 0.0118 -0.3748 0.5722 -0.6246 -0.0720 -0.5420 -0.4580 81 O23 2py -0.5833 0.4352 0.3285 0.5821 0.3568 1.2100 -1.0649 0.3893 -0.1675 -0.7509 82 O23 2pz 0.0219 0.1638 -0.1894 -0.0187 0.0393 0.0068 -0.0635 0.1664 0.0868 0.0358 83 O23 2pz -0.4548 -0.1472 0.0556 0.0913 -0.2869 0.1078 -0.1538 -0.2396 -0.2637 -0.0514 84 O23 2pz 1.1569 1.2530 0.5973 -0.4899 1.1830 1.5295 0.2981 0.7017 -0.2233 0.0689 85 O23 3d2- -0.0173 -0.0053 -0.0057 -0.0607 -0.0885 -0.1040 0.1036 -0.0250 0.0025 0.0843 86 O23 3d1- 0.0540 -0.0411 0.0402 0.0229 -0.0232 0.0143 -0.0132 -0.0006 -0.0002 0.0065 87 O23 3d0 -0.0076 -0.0092 -0.0175 -0.0533 0.0827 0.1117 -0.0564 -0.0219 -0.0290 0.0395 88 O23 3d1+ 0.0139 0.0432 0.0433 -0.0511 0.0182 -0.0231 0.0211 0.0143 0.0084 -0.0026 89 O23 3d2+ 0.0037 0.0182 0.0427 -0.1111 0.0538 0.0661 -0.0386 0.0205 -0.0301 -0.0534 90 N12 1s 0.0735 -0.0536 -0.0087 -0.0115 0.0029 0.0009 -0.0050 0.0045 0.0006 -0.0164 91 N12 2px -0.1896 0.0095 0.0016 0.1572 0.1233 -0.1057 -0.0700 -0.0466 -0.0860 0.0680 92 N12 2px 0.3927 -0.3920 -0.0795 0.2129 0.3214 -0.0178 0.0904 0.0578 0.2112 -0.0183 93 N12 2py -0.4222 0.2641 0.0378 -0.0460 0.0151 0.0699 0.1703 -0.0983 0.1052 0.2550 94 N12 2py 0.5616 -0.1995 0.0247 -0.3150 0.2167 0.3569 -0.1405 0.0606 -0.1639 -0.2351 95 N12 2pz -0.2993 0.1725 -0.0061 0.0954 -0.0802 -0.2065 0.0147 0.1295 0.0317 -0.1308 96 N12 2pz 0.4529 -0.2265 -0.0654 0.0457 0.0033 -0.0476 -0.1009 -0.1253 0.0085 0.1634 97 N3 1s 0.0042 0.0950 0.0143 0.0125 0.0015 -0.0005 0.0075 0.0057 0.0021 -0.0083 98 N3 2px 0.0366 0.3211 0.0654 -0.0502 -0.1549 0.0544 -0.0214 0.0399 -0.0269 -0.0058 99 N3 2px -0.0455 -0.3990 -0.0353 -0.1114 -0.0062 -0.2000 0.1206 0.0077 0.1059 -0.0216 100 N3 2pz -0.0525 -0.5762 -0.0541 -0.1236 -0.1983 0.0846 -0.1331 -0.0540 -0.0918 0.0713 101 N3 2pz 0.0440 1.0751 0.1785 0.0155 0.1040 -0.0751 0.3365 0.1041 0.1449 -0.0674 102 N45 1s -0.0139 -0.0260 0.0225 0.0031 -0.0041 0.0035 -0.0014 -0.0013 0.0154 0.0188 103 N45 2px 0.0462 0.0951 -0.0176 -0.0645 0.3541 -0.6232 -0.2722 0.3741 -0.9255 0.1192 104 N45 2px -0.0312 0.0907 0.1437 -0.0157 -0.4903 0.6198 0.4112 -0.2881 0.9345 -0.2113 105 N45 2py 0.0850 0.0752 -0.3452 0.0397 -0.3597 0.4881 0.3372 0.5022 0.1327 0.0725 106 N45 2py 0.0211 -0.3996 -0.0125 -0.0071 0.1258 -0.6358 -0.4571 -0.4603 -0.0311 -0.1438 107 N45 2pz -0.0010 -0.1420 0.1948 0.1530 -0.2402 0.2582 0.1987 0.9285 -0.2826 0.4349 108 N45 2pz 0.1739 0.0205 -0.0984 -0.0089 0.3099 -0.2901 -0.1624 -1.1269 0.0936 -0.5410 109 N6 1s -0.0135 0.0191 -0.0238 -0.0030 0.0028 -0.0069 -0.0007 0.0028 -0.0129 0.0112 110 N6 2px -0.0786 0.1081 -0.3070 0.0212 -0.0436 0.0731 0.3194 -0.1914 -0.4173 -0.0566 111 N6 2px 0.0661 -0.1940 0.0962 -0.0157 0.1006 0.0689 -0.3412 0.1137 0.4358 0.1040 112 N6 2pz -0.0216 0.0847 -0.2130 -0.1763 0.1174 -0.1841 -0.4551 0.3293 0.4113 0.2265 113 N6 2pz 0.1041 0.0093 0.1008 0.0177 -0.1028 0.2598 0.4579 -0.4534 -0.2680 -0.3246 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2703 1.2988 1.3359 1.3566 1.4010 1.4269 1.4838 1.5312 1.7024 2.1277 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0016 0.0024 0.0022 0.0008 -0.0020 0.0074 0.0003 0.0021 -0.0199 -0.0010 2 FE1 1s -0.0120 0.0075 -0.0020 0.0272 -0.0110 0.0173 -0.0006 0.0050 -0.1666 -0.0035 3 FE1 1s 0.0309 0.0027 0.0449 -0.1284 0.0337 0.0685 0.0099 0.0105 0.5551 0.0011 4 FE1 1s -0.0531 -0.1455 -0.2951 0.8124 -0.2160 -0.9043 -0.0938 -0.1476 -4.2285 0.0133 5 FE1 1s 0.2408 -0.2086 -0.2751 0.2453 0.5280 1.4901 0.1300 0.0093 0.8498 0.0276 6 FE1 1s 0.0096 -0.0613 -0.1272 0.2622 0.0558 0.1019 -0.0198 -0.0195 -0.1185 0.0026 7 FE1 2px -0.0253 -0.0190 -0.0001 0.0008 0.0253 -0.0081 -0.0195 0.0260 0.0004 -0.0433 8 FE1 2px -0.1930 -0.1457 -0.0010 0.0058 0.1943 -0.0620 -0.1496 0.2006 0.0031 -0.3418 9 FE1 2px 0.1528 0.1107 -0.0062 -0.0050 -0.1123 0.0316 0.1493 -0.1073 -0.0036 0.4225 10 FE1 2px -0.9658 -0.8548 -0.0219 0.0322 0.4881 -0.1212 0.3532 -0.1945 0.0222 -1.0204 11 FE1 2px -0.3486 -0.0643 0.4896 0.0394 -0.1023 0.0552 -0.3442 0.1445 -0.0216 -0.2224 12 FE1 2pz -0.0034 0.0036 0.0026 -0.0047 -0.0017 0.0084 0.0014 0.0030 0.0186 -0.0003 13 FE1 2pz -0.0259 0.0276 0.0197 -0.0360 -0.0132 0.0648 0.0106 0.0228 0.1454 -0.0026 14 FE1 2pz 0.0103 -0.0179 -0.0221 0.0365 0.0203 -0.0150 -0.0074 -0.0186 -0.1974 0.0032 15 FE1 2pz 0.1421 0.0168 0.1641 -0.4487 0.1552 0.5724 0.0603 0.0885 2.9257 -0.0132 16 FE1 2pz -0.0200 0.1466 0.2755 -0.5446 -0.1913 -0.4800 0.0257 0.0234 0.2835 -0.0054 17 FE1 3d0 0.0126 0.0297 0.0773 -0.1481 -0.0046 0.0023 0.0021 0.0083 0.1127 -0.0004 18 FE1 3d0 -0.0183 -0.0666 -0.1689 0.2970 0.0526 0.1186 0.0051 -0.0108 -0.1950 0.0015 19 FE1 3d0 -0.2066 0.3667 0.4923 -0.9654 -0.0861 0.0733 0.0381 0.0472 -2.0473 0.0003 20 FE1 3d1+ -0.1551 -0.1220 0.0832 0.0006 0.0343 0.0095 -0.2190 -0.2596 0.0068 -0.0221 21 FE1 3d1+ 0.6754 0.5174 -0.1904 0.0351 -0.1987 0.0160 0.5983 0.4250 -0.0149 0.1435 22 FE1 3d1+ 0.5490 -0.1420 0.5860 -0.0603 0.2063 -0.1286 -0.3947 -0.1938 -0.0075 0.1718 23 FE1 3d2+ 0.1822 -0.0265 -0.0331 -0.0207 -0.0006 -0.0265 0.1234 0.2447 -0.0057 0.0104 24 FE1 3d2+ -0.7415 -0.1168 0.1894 0.0733 0.1750 0.0144 -0.2665 -0.4823 0.0142 -0.0919 25 FE1 3d2+ 1.0334 -0.1085 0.8330 0.3039 0.2361 -0.1299 0.8099 -0.2992 0.0092 -0.3207 26 FE1 4f0 -0.0004 -0.0007 -0.0011 0.0025 -0.0008 0.0003 0.0002 0.0008 0.0113 0.0001 27 FE1 4f1+ 0.0029 0.0000 0.0008 0.0018 -0.0050 0.0017 0.0118 -0.0063 0.0001 0.0000 28 FE1 4f2+ -0.0103 0.0010 0.0053 0.0021 0.0090 -0.0022 -0.0080 -0.0014 0.0005 -0.0096 29 FE1 4f3+ 0.0010 -0.0004 -0.0002 -0.0019 0.0027 0.0062 0.0002 0.0002 0.0106 -0.0001 30 FE2 1s -0.0095 0.0022 -0.0080 0.0259 -0.0229 -0.0555 -0.0028 0.0005 0.0145 -0.0007 31 FE2 1s -0.0281 0.0061 -0.0246 0.0805 -0.0714 -0.1773 -0.0099 0.0014 0.0419 -0.0030 32 FE2 1s -0.0084 0.0055 -0.0017 0.0044 -0.0053 0.0061 0.0039 0.0003 0.0092 0.0024 33 FE2 1s 0.2799 -0.2887 -0.1994 0.3211 0.2390 0.2573 -0.0175 -0.0463 1.0628 -0.0028 34 FE2 1s -0.2128 0.3297 0.4943 -0.7468 -0.5251 -1.3244 -0.0805 0.0371 -0.3349 -0.0230 35 FE2 1s -0.0256 0.0434 0.0873 -0.1767 -0.0443 -0.1021 0.0077 0.0140 0.1558 -0.0044 36 FE2 2px -0.0157 -0.0014 -0.0023 0.0003 0.0193 -0.0058 -0.0031 0.0189 0.0007 0.1341 37 FE2 2px -0.1216 -0.0109 -0.0180 0.0023 0.1507 -0.0454 -0.0242 0.1488 0.0056 1.0813 38 FE2 2px 0.0966 -0.0009 0.0314 0.0045 -0.1422 0.0442 0.0801 -0.1885 -0.0053 -1.3378 39 FE2 2px 0.3988 0.1313 -0.0487 -0.0391 -0.0977 0.0107 -0.6259 0.3958 -0.0081 1.2396 40 FE2 2px -0.1844 0.0934 0.0531 0.0622 0.1304 -0.0211 0.0852 -0.0761 0.0059 0.3753 41 FE2 2pz 0.0006 -0.0007 -0.0012 0.0011 0.0027 0.0079 0.0007 0.0000 0.0084 -0.0008 42 FE2 2pz 0.0050 -0.0058 -0.0093 0.0083 0.0214 0.0620 0.0057 -0.0001 0.0663 -0.0067 43 FE2 2pz -0.0153 0.0048 -0.0072 0.0322 -0.0429 -0.1086 -0.0067 0.0007 -0.0216 0.0078 44 FE2 2pz 0.2011 -0.0671 0.1149 -0.3200 0.2208 0.4164 0.0017 0.0050 0.8134 -0.0068 45 FE2 2pz -0.0422 0.0324 0.1150 -0.2016 -0.0281 -0.1382 -0.0266 0.0096 0.0744 -0.0129 46 FE2 3d0 -0.0129 -0.0038 -0.0291 0.0529 -0.0008 0.0211 0.0027 0.0018 -0.0005 0.0002 47 FE2 3d0 0.0466 0.0122 0.1016 -0.1995 0.0252 0.0027 -0.0050 -0.0002 0.1371 -0.0022 48 FE2 3d0 0.1049 -0.0311 -0.0604 0.0913 -0.0237 -0.0472 0.0268 -0.0169 0.0965 0.0161 49 FE2 3d1+ 0.0297 -0.0014 0.0578 0.0280 -0.0033 0.0027 0.0802 -0.0929 0.0009 0.0014 50 FE2 3d1+ -0.1309 0.0084 -0.1648 -0.0811 0.0693 -0.0254 -0.3170 0.3498 -0.0028 -0.0048 51 FE2 3d1+ 0.6192 -0.0424 0.1696 -0.0831 -0.0864 -0.0246 -0.3836 0.0217 -0.0173 0.5653 52 FE2 3d2+ 0.0043 -0.0235 -0.0254 0.0030 -0.0458 0.0129 0.0811 -0.0103 0.0003 -0.0005 53 FE2 3d2+ -0.0647 0.0353 0.0619 -0.0236 0.1662 -0.0508 -0.2786 0.0758 -0.0022 -0.0073 54 FE2 3d2+ -0.0186 0.4395 -0.1805 0.1984 -0.2919 0.1631 0.1511 0.0066 0.0183 0.3143 55 FE2 4f0 -0.0004 -0.0003 -0.0018 0.0027 0.0018 0.0058 0.0001 0.0000 -0.0118 -0.0001 56 FE2 4f1+ -0.0007 -0.0008 0.0031 0.0011 -0.0026 0.0011 0.0082 -0.0130 0.0002 -0.0063 57 FE2 4f2+ -0.0006 -0.0038 -0.0010 -0.0008 -0.0035 0.0006 0.0127 -0.0073 -0.0001 -0.0040 58 FE2 4f3+ -0.0002 -0.0003 -0.0002 0.0016 -0.0022 -0.0061 -0.0002 -0.0001 0.0055 -0.0002 59 H1 1s 0.7681 0.1294 -0.1509 0.0035 -0.0939 -0.0143 0.2538 -0.0139 0.3548 -0.0251 60 H1 1s -1.1167 0.3178 0.4141 -0.2622 -0.3673 0.2877 -0.3881 -0.6027 0.8580 0.2901 61 H23 1s -0.5825 -0.2434 0.1859 -0.0902 0.1221 -0.0646 -0.2564 0.0185 0.7075 0.0193 62 H23 1s 0.6389 0.1409 -0.1862 -0.2064 0.1669 0.1326 0.4796 0.7890 1.7182 -0.3010 63 O1 1s -0.0176 -0.0498 -0.0806 -0.0646 0.0162 -0.0825 0.0376 -0.0214 -0.3129 -0.2261 64 O1 1s 0.4514 0.1923 -0.2306 -0.2130 0.0533 -0.1313 0.1266 0.4661 -0.1804 -0.2436 65 O1 2px 0.0244 0.1729 0.1234 -0.0269 -0.3540 0.1695 0.0068 -0.6024 0.5180 0.0441 66 O1 2px -0.7316 -0.6329 -0.1224 0.0987 0.7285 -0.3373 -0.3734 0.7624 -1.6627 -0.1621 67 O1 2px 0.8714 -0.1171 -0.4871 0.0229 0.0053 -0.1862 0.2446 0.2287 -0.6555 -0.2220 68 O1 2pz -0.2238 -0.2895 0.0252 0.2077 -0.1196 -0.5430 0.6918 -0.1102 0.0362 -0.0193 69 O1 2pz 0.6109 0.5803 -0.1451 -0.4013 0.1355 0.9396 -1.0935 0.4267 -0.0351 0.2308 70 O1 2pz -0.4931 -0.0187 -0.0528 0.2449 -0.4959 -0.3965 0.5025 0.0693 -0.5474 0.6962 71 O1 3d0 -0.0662 0.0117 0.0275 -0.0181 0.0285 -0.0140 -0.0337 0.0331 -0.0142 0.1525 72 O1 3d1+ 0.0070 -0.0087 -0.0113 -0.0106 0.0357 0.0566 -0.1131 0.0893 -0.0253 -0.1639 73 O1 3d2+ 0.1407 0.0439 -0.0118 0.0057 -0.0282 0.0132 0.0429 -0.0438 0.0869 0.1685 74 O23 1s 0.0393 0.0406 0.1114 0.0217 -0.0271 -0.1199 -0.0593 -0.0169 -0.6199 0.2202 75 O23 1s -0.3575 -0.1944 0.3742 -0.0947 -0.0361 -0.0480 -0.1334 -0.4898 -0.3135 0.2315 76 O23 2px 0.0298 -0.5863 -0.6550 -0.3397 -0.7354 0.1743 -0.1628 -0.3411 -0.5171 0.0945 77 O23 2px -0.2621 0.7574 1.1429 0.4607 1.2316 -0.2294 0.1780 0.3662 1.6759 -0.2256 78 O23 2px 1.2856 0.0886 -0.5711 0.0821 -0.5572 0.2865 0.7948 -0.0048 0.6771 -0.2666 79 O23 2py 0.1448 0.4163 0.4687 0.2828 0.0986 -0.0360 0.0647 -0.5819 -0.8760 0.0041 80 O23 2py -0.8426 -0.9654 -0.6281 -0.5811 0.0063 0.1371 -0.4342 0.8852 2.8651 -0.0839 81 O23 2py -0.0127 0.0020 -0.2046 -0.1099 0.3294 0.1225 -0.1411 0.3834 1.1395 -0.1170 82 O23 2pz 0.1063 0.3080 -0.1427 0.3145 -0.4568 -0.9705 -0.7517 0.0768 0.0680 0.0201 83 O23 2pz -0.4211 -0.5965 0.3644 -0.5310 0.8498 1.6901 1.2080 -0.3584 -0.0395 -0.2348 84 O23 2pz 0.1072 0.2696 0.1879 -0.1018 -0.1587 -1.2300 -0.6514 -0.0802 -1.1300 -0.7096 85 O23 3d2- -0.1034 -0.0903 -0.0079 -0.0368 0.0051 0.0076 -0.0647 0.0410 0.1463 0.0273 86 O23 3d1- -0.0144 0.0263 -0.0026 0.0163 -0.0145 -0.1106 -0.1271 0.0480 0.0421 0.0119 87 O23 3d0 0.0662 -0.0015 -0.0020 -0.0337 -0.0275 -0.0058 0.0296 -0.0368 -0.0267 -0.1523 88 O23 3d1+ 0.0130 -0.0405 -0.0039 -0.0232 -0.0465 -0.0628 -0.0126 0.0925 0.0198 -0.3360 89 O23 3d2+ 0.0544 -0.0364 -0.0425 -0.0283 -0.0658 0.0097 -0.0288 -0.0271 -0.0856 0.3833 90 N12 1s 0.0192 0.0205 -0.0048 0.0139 0.0176 0.0177 0.0058 -0.0110 -0.0175 0.0006 91 N12 2px 0.2859 -0.6515 0.7045 0.5528 -0.4210 0.1699 -0.1676 0.3029 0.0786 0.0534 92 N12 2px -0.2401 0.7261 -0.9478 -0.6515 0.3076 -0.0617 -0.0726 -0.1144 -0.2854 -0.0304 93 N12 2py -0.2719 0.2784 -0.6723 0.3876 -0.0353 0.0530 0.1451 0.0559 0.1497 -0.0437 94 N12 2py 0.4936 -0.1304 0.8053 -0.3068 0.2454 -0.0011 0.2905 -0.1205 -0.5005 -0.0232 95 N12 2pz 0.1191 -0.0497 0.3220 -0.9998 0.0208 -0.4834 0.0632 0.0136 -0.0178 -0.0037 96 N12 2pz -0.0482 -0.0923 -0.6978 1.2789 -0.0511 0.3435 0.0610 0.0480 0.2959 -0.0436 97 N3 1s -0.0163 -0.0289 -0.0056 -0.0025 0.0015 0.0107 -0.0070 0.0063 -0.0078 -0.0003 98 N3 2px -0.3301 0.2877 0.1724 -0.1249 -0.5268 0.2275 0.1596 0.3651 -0.1243 -0.0126 99 N3 2px 0.5054 -0.0898 -0.1758 0.1824 0.4831 -0.2862 0.1374 -0.2657 0.3163 -0.0330 100 N3 2pz -0.1712 0.3170 0.1681 -0.0443 -0.2460 -0.0037 0.0112 0.0366 -0.0017 0.0034 101 N3 2pz 0.1639 -0.3687 -0.0582 0.3023 0.2793 -0.0384 -0.1710 -0.1346 0.1405 0.0444 102 N45 1s 0.0169 0.0041 0.0006 -0.0023 -0.0021 0.0113 -0.0014 -0.0012 0.0031 -0.0009 103 N45 2px -0.0853 0.1795 -0.0832 0.0551 0.0821 0.0133 0.0234 0.0204 0.0034 0.0285 104 N45 2px 0.1982 -0.3906 0.1277 -0.0724 -0.1105 -0.0777 0.0419 -0.1061 -0.0343 -0.1621 105 N45 2py 0.1075 -0.1272 0.0190 -0.0069 -0.0067 0.0317 0.0202 -0.0130 -0.0003 0.0576 106 N45 2py -0.0448 0.2671 -0.1084 0.1661 -0.1057 -0.0426 0.0179 -0.0081 -0.0303 0.0546 107 N45 2pz 0.2224 0.0092 -0.0387 -0.0177 0.0609 0.1595 -0.0419 0.0356 0.0507 -0.0385 108 N45 2pz -0.3965 0.0445 0.0235 0.1319 -0.1259 -0.4621 0.1384 -0.0703 -0.2081 -0.0797 109 N6 1s -0.0126 -0.0064 0.0007 -0.0032 0.0092 0.0029 0.0020 0.0009 0.0018 0.0009 110 N6 2px 0.0616 0.0096 -0.0044 -0.0109 -0.0010 -0.0290 0.0358 -0.0025 -0.0026 0.0645 111 N6 2px 0.0270 0.0447 0.0221 -0.0070 -0.0740 0.0961 0.0197 -0.0427 0.0269 -0.0425 112 N6 2pz -0.1883 -0.0894 0.0318 -0.0087 0.0732 0.0766 0.0359 -0.0382 0.0299 0.0343 113 N6 2pz 0.3601 0.0685 -0.0425 0.0110 -0.2010 -0.2264 -0.1351 0.0599 -0.1184 0.0988 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.1661 2.1763 2.2145 2.2863 2.3397 2.3751 2.5034 2.5470 2.6775 2.7471 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0358 -0.0017 0.0767 0.0068 0.0004 -0.0010 -0.0040 -0.2592 0.0022 0.0288 2 FE1 1s -0.1785 -0.0078 0.3616 0.0227 0.0016 -0.0036 -0.0154 -1.0398 0.0102 0.1555 3 FE1 1s 0.2871 0.0091 -0.4812 0.0152 -0.0011 0.0015 0.0101 0.8299 -0.0146 -0.3408 4 FE1 1s -1.0311 -0.0190 1.0955 -0.0219 -0.0056 0.0048 0.0069 -0.3546 0.0529 1.6843 5 FE1 1s -3.6728 0.0804 -0.5650 3.3721 -0.1033 -0.0399 0.0079 0.6845 -0.0526 -1.2522 6 FE1 1s -0.4062 0.0076 -0.0063 0.2373 -0.0062 -0.0015 0.0023 0.1104 -0.0006 0.0370 7 FE1 2px -0.0009 -0.0570 -0.0015 -0.0007 -0.0495 0.0339 -0.0149 0.0002 0.0032 -0.0003 8 FE1 2px -0.0071 -0.4509 -0.0118 -0.0053 -0.3953 0.2711 -0.1203 0.0019 0.0263 -0.0025 9 FE1 2px 0.0093 0.5924 0.0156 0.0062 0.4987 -0.3472 0.1158 -0.0018 -0.0418 0.0036 10 FE1 2px -0.0069 -0.1450 -0.0078 -0.0132 -1.0656 0.5635 0.2126 -0.0003 1.2736 -0.0377 11 FE1 2px -0.0008 -0.1063 0.0020 -0.0135 -0.1879 0.0921 0.0277 0.0081 0.2691 -0.0073 12 FE1 2pz 0.0657 0.0005 -0.0697 0.0220 -0.0001 -0.0008 -0.0018 -0.0971 0.0015 0.0464 13 FE1 2pz 0.5192 0.0036 -0.5522 0.1752 -0.0012 -0.0061 -0.0142 -0.7801 0.0122 0.3751 14 FE1 2pz -0.6111 -0.0045 0.6637 -0.1859 0.0009 0.0073 0.0180 0.9845 -0.0162 -0.5115 15 FE1 2pz 1.3912 -0.0034 -0.6743 0.1110 0.0081 -0.0152 -0.0449 -1.8885 -0.0073 -0.4062 16 FE1 2pz 1.1024 -0.0197 0.0142 -0.7792 0.0217 0.0056 -0.0085 -0.4378 0.0083 0.1533 17 FE1 3d0 -0.0242 -0.0009 0.0441 -0.0198 0.0008 -0.0002 -0.0003 -0.0331 0.0031 0.1048 18 FE1 3d0 -0.0260 0.0063 -0.2214 0.1233 -0.0046 -0.0007 0.0000 0.0567 -0.0115 -0.4001 19 FE1 3d0 0.0128 -0.0205 0.6464 -0.3726 0.0087 0.0103 0.0184 0.7995 0.0097 0.2300 20 FE1 3d1+ 0.0001 0.0098 0.0001 0.0009 0.0619 0.0060 0.0663 -0.0001 -0.0139 0.0001 21 FE1 3d1+ -0.0018 -0.0892 -0.0017 0.0006 -0.0623 -0.0236 -0.1934 0.0016 -0.1244 0.0029 22 FE1 3d1+ 0.0060 -0.1075 0.0007 -0.0092 0.4443 -0.2707 -0.1599 0.0109 -0.6712 0.0216 23 FE1 3d2+ 0.0009 0.0299 0.0003 0.0003 0.0349 -0.0601 0.0925 -0.0011 -0.0090 -0.0004 24 FE1 3d2+ -0.0022 -0.0608 0.0001 -0.0031 -0.2380 0.2334 -0.2806 0.0034 0.1822 -0.0025 25 FE1 3d2+ 0.0002 -0.1106 -0.0058 -0.0104 -0.4515 0.1863 -0.2630 0.0096 0.2750 -0.0071 26 FE1 4f0 0.0021 0.0005 -0.0247 0.0019 -0.0001 -0.0002 0.0000 -0.0028 -0.0007 -0.0244 27 FE1 4f1+ -0.0001 -0.0158 -0.0005 -0.0002 -0.0076 0.0014 -0.0050 -0.0001 0.0191 -0.0001 28 FE1 4f2+ 0.0000 -0.0068 -0.0002 -0.0004 -0.0250 0.0218 -0.0174 -0.0001 -0.0059 0.0005 29 FE1 4f3+ 0.0140 0.0008 -0.0385 0.0066 -0.0001 -0.0001 -0.0002 -0.0053 -0.0011 -0.0371 30 FE2 1s -0.0401 -0.0020 0.1256 0.3916 -0.0065 -0.0061 -0.0056 -0.1840 -0.0004 -0.0472 31 FE2 1s -0.1602 -0.0079 0.5019 1.6205 -0.0273 -0.0255 -0.0240 -0.7905 -0.0012 -0.1890 32 FE2 1s 0.1218 0.0064 -0.4056 -1.5074 0.0259 0.0246 0.0242 0.8250 -0.0003 0.1447 33 FE2 1s -0.0340 0.0086 -0.3191 1.2363 -0.0224 -0.0272 -0.0443 -1.9026 -0.0031 -0.3061 34 FE2 1s 4.1278 -0.0807 0.4364 -3.9504 0.1147 0.0509 0.0117 0.5031 0.0325 0.7248 35 FE2 1s 0.3591 -0.0053 -0.0557 -0.1990 0.0054 0.0011 -0.0022 -0.1449 0.0036 0.0718 36 FE2 2px -0.0005 -0.0705 -0.0011 0.0010 0.0398 0.0064 -0.0237 0.0005 -0.0036 0.0002 37 FE2 2px -0.0042 -0.5699 -0.0093 0.0077 0.3242 0.0528 -0.1941 0.0041 -0.0298 0.0016 38 FE2 2px 0.0047 0.6731 0.0108 -0.0097 -0.4281 -0.0411 0.2810 -0.0060 0.0237 -0.0019 39 FE2 2px 0.0012 -0.1891 -0.0007 0.0136 0.7273 -0.2898 -0.4501 0.0080 -0.1784 0.0083 40 FE2 2px 0.0022 -0.0287 0.0014 -0.0011 0.1707 -0.0630 -0.1189 0.0035 0.0324 -0.0001 41 FE2 2pz 0.1339 -0.0032 0.0583 -0.0462 0.0013 0.0005 0.0003 0.0233 -0.0003 -0.0126 42 FE2 2pz 1.0821 -0.0263 0.4721 -0.3744 0.0107 0.0041 0.0021 0.1916 -0.0021 -0.1045 43 FE2 2pz -1.3490 0.0320 -0.5575 0.5231 -0.0146 -0.0057 -0.0029 -0.2597 0.0018 0.1074 44 FE2 2pz 1.8289 -0.0234 -0.1133 -0.8664 0.0291 0.0032 -0.0186 -0.6130 0.0033 -0.0459 45 FE2 2pz 1.2874 -0.0232 0.0214 -1.0330 0.0295 0.0125 0.0020 -0.0196 0.0127 0.2947 46 FE2 3d0 -0.0092 0.0002 -0.0006 0.0404 -0.0009 -0.0004 0.0000 -0.0055 0.0002 0.0147 47 FE2 3d0 0.0645 -0.0001 -0.0450 -0.1299 0.0031 0.0007 -0.0016 -0.0713 0.0009 -0.0018 48 FE2 3d0 0.5954 -0.0008 -0.2076 0.3472 -0.0027 -0.0090 -0.0168 -0.4641 -0.0021 0.0590 49 FE2 3d1+ -0.0008 -0.0820 -0.0018 0.0010 -0.0431 0.0819 0.0686 -0.0021 -0.0303 0.0006 50 FE2 3d1+ 0.0030 0.3013 0.0069 -0.0035 0.1261 -0.2876 -0.1930 0.0060 0.1022 -0.0021 51 FE2 3d1+ 0.0078 -0.1080 0.0028 -0.0022 0.5216 0.0447 -0.1967 0.0111 -0.1429 0.0075 52 FE2 3d2+ -0.0010 -0.0359 -0.0012 0.0026 0.0112 0.0515 0.0354 -0.0016 -0.0178 0.0003 53 FE2 3d2+ 0.0037 0.1389 0.0046 -0.0080 0.0043 -0.1470 -0.1002 0.0055 0.0670 -0.0010 54 FE2 3d2+ -0.0087 -0.1203 -0.0067 0.0146 -0.2201 -0.0633 -0.0721 -0.0103 0.0790 -0.0046 55 FE2 4f0 -0.0083 0.0005 -0.0017 -0.0011 -0.0002 0.0000 0.0002 0.0105 -0.0002 -0.0085 56 FE2 4f1+ 0.0001 -0.0119 -0.0002 -0.0002 -0.0049 0.0089 0.0085 -0.0002 -0.0107 0.0002 57 FE2 4f2+ -0.0005 -0.0096 -0.0003 0.0005 -0.0013 0.0057 0.0079 -0.0004 -0.0118 0.0003 58 FE2 4f3+ 0.0006 0.0000 0.0031 0.0044 0.0001 0.0000 -0.0001 -0.0063 -0.0002 -0.0029 59 H1 1s -0.1012 -0.2130 0.1507 0.0372 -0.1345 0.1070 -0.0981 -0.1373 -0.6091 -0.4307 60 H1 1s -0.0707 -0.1492 -0.1136 -0.2023 -0.1297 0.0854 -0.1879 0.3142 0.4350 0.1210 61 H23 1s -0.1923 0.2069 0.3166 0.0748 0.1355 -0.1096 0.0863 -0.2710 0.5758 -0.9057 62 H23 1s -0.1385 0.1638 -0.2291 -0.3834 0.1357 -0.0753 0.2123 0.6061 -0.4302 0.2746 63 O1 1s 0.2878 -0.2206 0.0768 0.2683 0.5656 -0.1925 0.4025 -0.4277 -0.7986 -0.3296 64 O1 1s 0.4463 -0.0761 0.0099 0.4428 1.0713 -0.5510 0.6491 -0.8417 -1.5767 -0.6070 65 O1 2px -0.0152 -0.2426 0.0640 0.0243 -0.0412 0.1010 -0.0333 -0.0428 -0.1093 -0.1294 66 O1 2px 0.1087 0.5993 -0.0894 -0.0906 0.1386 -0.1940 0.1428 0.2534 0.6378 0.6147 67 O1 2px 0.0259 0.1753 0.2517 0.1851 0.1697 -0.0954 0.1909 -0.4231 -0.6173 -0.0429 68 O1 2pz 0.0320 -0.0553 0.0565 -0.0217 -0.0902 0.0640 0.0409 0.0326 0.0403 0.0580 69 O1 2pz 0.0410 0.0910 -0.1039 0.0537 0.3513 -0.2343 -0.1003 -0.0569 -0.2201 -0.2299 70 O1 2pz 0.3159 0.0432 0.2494 -0.6675 0.1825 -0.1076 -0.1063 0.4821 0.0475 0.1093 71 O1 3d0 0.1129 0.2825 -0.0765 0.3341 -0.0277 0.4431 0.4071 0.2293 -0.4305 -0.2810 72 O1 3d1+ -0.0388 -0.4682 0.3942 0.1840 -0.1914 0.3443 0.2195 -0.0007 0.1153 0.2840 73 O1 3d2+ 0.1247 0.1960 -0.1802 0.1928 0.0032 0.2418 0.2580 0.2188 0.6035 0.3448 74 O23 1s 0.5863 0.1988 0.1740 0.5071 -0.5674 0.1781 -0.4379 -0.8265 0.7760 -0.7209 75 O23 1s 0.8953 0.0494 0.0312 0.8391 -1.0742 0.5242 -0.7157 -1.6351 1.5350 -1.3381 76 O23 2px 0.0112 -0.1086 -0.0720 -0.0203 0.0332 0.0456 0.0640 0.0410 0.0143 0.1309 77 O23 2px -0.0990 0.2380 0.1079 0.0825 -0.0486 -0.1089 -0.2041 -0.2467 0.0398 -0.6282 78 O23 2px -0.0254 0.2617 -0.2572 -0.1551 -0.2008 -0.0531 0.0807 0.3943 -0.5676 0.0714 79 O23 2py 0.0169 -0.2142 -0.1260 -0.0403 -0.0665 0.0925 -0.0711 0.0742 -0.1219 0.2318 80 O23 2py -0.1655 0.5558 0.1916 0.1548 0.1880 -0.1706 0.2600 -0.4395 0.6554 -1.1086 81 O23 2py -0.0416 0.0788 -0.4346 -0.2988 0.3155 -0.0665 0.2081 0.7106 -0.3887 0.1132 82 O23 2pz 0.0680 0.0499 0.1175 -0.0454 0.0936 -0.0627 -0.0386 0.0702 -0.0365 0.1203 83 O23 2pz 0.0717 -0.0849 -0.2172 0.1069 -0.3596 0.2290 0.0941 -0.1266 0.2037 -0.4796 84 O23 2pz 0.6453 -0.0824 0.5010 -1.4012 -0.1196 0.1460 0.1400 0.9956 -0.0303 0.2253 85 O23 3d2- 0.2090 0.0016 -0.3173 0.3118 -0.4745 -0.1054 -0.5317 0.3932 -0.6830 0.6446 86 O23 3d1- 0.0538 -0.4492 -0.7108 -0.3262 -0.5200 -0.1174 0.6039 -0.0196 0.0666 -0.5023 87 O23 3d0 0.2081 -0.2778 -0.1778 0.6522 0.0054 -0.4508 -0.3991 0.4940 0.4036 -0.5901 88 O23 3d1+ 0.0281 -0.1034 -0.4099 -0.1632 0.5375 0.9061 -0.6133 0.0071 0.0702 -0.2848 89 O23 3d2+ -0.1106 0.3750 0.1975 -0.2014 -0.7838 0.3115 -0.4331 -0.2234 -0.0238 -0.3584 90 N12 1s -0.0011 0.0008 0.0016 -0.0009 0.0007 -0.0009 0.0014 -0.0114 0.0007 0.0160 91 N12 2px 0.0133 -0.0184 -0.0264 0.0031 0.0268 -0.0469 0.0163 -0.0609 -0.0225 0.0391 92 N12 2px 0.0864 0.1360 0.1050 -0.0506 0.1496 -0.0107 0.1507 -0.0428 -0.1003 0.0410 93 N12 2py 0.0222 -0.0291 -0.0462 0.0044 -0.0492 0.0118 0.0106 -0.1057 0.0333 0.0660 94 N12 2py 0.1480 -0.0686 0.1740 -0.0973 -0.1058 0.0475 -0.1533 -0.0602 0.0986 0.0641 95 N12 2pz 0.0142 -0.0438 0.0108 -0.0257 -0.0410 -0.0220 0.0192 -0.0505 0.0295 0.0969 96 N12 2pz -0.1222 0.0834 -0.1011 0.0209 -0.0502 0.0820 0.0433 -0.0394 0.1177 0.0242 97 N3 1s -0.0006 -0.0009 0.0002 -0.0002 -0.0007 0.0006 -0.0019 -0.0061 0.0000 0.0080 98 N3 2px -0.0151 -0.0421 0.0281 -0.0033 -0.0359 -0.0136 0.0224 0.0652 0.0169 -0.0425 99 N3 2px -0.0848 0.0251 -0.1029 0.0530 -0.0205 0.0349 -0.0569 0.0372 0.0277 -0.0367 100 N3 2pz 0.0078 0.0385 0.0033 -0.0078 0.0364 0.0204 -0.0190 -0.0278 -0.0225 0.0478 101 N3 2pz -0.0594 -0.0727 -0.0485 -0.0002 0.0520 -0.0805 -0.0448 -0.0129 -0.1192 0.0197 102 N45 1s -0.0047 -0.0017 -0.0014 0.0100 -0.0003 0.0004 0.0013 -0.0070 -0.0012 0.0008 103 N45 2px -0.0707 -0.0406 -0.0081 0.0383 -0.0200 0.0003 -0.0051 -0.0043 0.0148 -0.0018 104 N45 2px -0.0427 0.0977 -0.0217 0.1890 0.1374 0.0986 0.0822 -0.1158 -0.1096 0.0075 105 N45 2py -0.1218 -0.0352 -0.0130 0.0687 0.0375 0.0230 0.0037 -0.0079 -0.0171 -0.0017 106 N45 2py -0.0847 -0.0732 -0.0467 0.3328 -0.1630 -0.0389 -0.0107 -0.2064 0.0292 0.0040 107 N45 2pz 0.0727 0.0429 0.0108 -0.0797 -0.0060 -0.0059 -0.0091 0.0358 0.0143 0.0063 108 N45 2pz 0.1049 0.0016 -0.0280 0.0575 -0.1179 -0.0351 0.0448 -0.0485 0.0192 0.0333 109 N6 1s -0.0021 0.0015 -0.0005 0.0039 -0.0008 -0.0007 -0.0013 -0.0028 0.0014 0.0003 110 N6 2px 0.0708 -0.0539 0.0066 -0.0396 0.0259 0.0213 0.0006 0.0052 -0.0075 0.0017 111 N6 2px 0.0422 -0.0192 0.0222 -0.1807 -0.0595 0.0246 0.0410 0.1104 -0.0276 -0.0033 112 N6 2pz 0.0345 -0.0452 0.0038 -0.0378 0.0072 0.0075 0.0113 0.0167 -0.0136 0.0035 113 N6 2pz 0.0572 -0.0007 -0.0124 0.0277 0.1233 0.0334 -0.0527 -0.0195 -0.0212 0.0192 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7996 2.9966 3.2667 3.4208 3.4646 4.8751 4.8797 4.8901 4.8946 5.2673 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0025 0.1025 0.6649 -0.0004 0.0316 0.0001 -0.0052 0.0000 0.0327 0.0091 2 FE1 1s 0.0108 0.5146 2.9159 -0.0049 0.2292 0.0006 -0.0240 -0.0002 0.1625 0.0447 3 FE1 1s -0.0124 -0.7944 -3.1820 0.0192 -0.6559 -0.0006 0.0239 0.0002 -0.2325 -0.0587 4 FE1 1s 0.0232 2.2298 3.9000 -0.1022 3.0934 0.0013 -0.0558 0.0003 0.5597 0.0725 5 FE1 1s -0.0112 0.3643 -0.8142 0.0502 -1.3666 0.0076 -0.1257 -0.0012 0.0862 0.3281 6 FE1 1s -0.0005 0.1553 0.1304 0.0027 -0.0714 0.0007 -0.0096 0.0003 0.0409 0.0376 7 FE1 2px 0.0954 -0.0004 -0.0003 0.0845 0.0029 -0.0008 0.0000 0.0036 0.0000 -0.0001 8 FE1 2px 0.7765 -0.0034 -0.0025 0.7069 0.0242 -0.0069 -0.0004 0.0322 -0.0001 -0.0006 9 FE1 2px -1.0356 0.0044 0.0036 -0.8686 -0.0298 0.0132 0.0006 -0.0518 0.0002 0.0014 10 FE1 2px 1.1860 -0.0016 -0.0063 -1.6101 -0.0624 -0.0510 -0.0012 0.0098 0.0013 -0.0011 11 FE1 2px 0.2011 -0.0013 0.0022 -0.1207 -0.0002 -0.0123 -0.0007 -0.0076 0.0012 0.0017 12 FE1 2pz 0.0004 0.0528 -0.0427 -0.0014 0.0381 0.0000 0.0005 0.0000 -0.0019 -0.0007 13 FE1 2pz 0.0029 0.4334 -0.3545 -0.0117 0.3183 -0.0001 0.0047 0.0000 -0.0170 -0.0089 14 FE1 2pz -0.0036 -0.4685 0.5441 0.0140 -0.3767 0.0002 -0.0083 0.0000 0.0423 0.0220 15 FE1 2pz -0.0068 -1.4297 -2.2521 0.0471 -1.5131 -0.0013 0.0408 0.0006 -0.4523 -0.1254 16 FE1 2pz 0.0025 -0.2246 -0.1597 -0.0071 0.1809 -0.0018 0.0265 0.0002 -0.0854 -0.1020 17 FE1 3d0 -0.0004 -0.0648 -0.0491 0.0006 -0.0253 -0.0001 0.0058 0.0000 -0.0247 -0.0054 18 FE1 3d0 0.0000 0.2430 0.1584 0.0061 -0.1401 0.0006 -0.0267 -0.0004 0.0714 0.0213 19 FE1 3d0 0.0052 0.0541 0.9206 -0.0154 0.4872 -0.0009 0.0320 0.0007 0.1737 0.0258 20 FE1 3d1+ 0.0431 -0.0003 -0.0006 -0.0834 -0.0030 -0.0057 -0.0002 0.0012 0.0000 0.0005 21 FE1 3d1+ -0.0976 -0.0007 0.0006 0.7735 0.0278 0.0172 0.0003 0.0263 -0.0002 -0.0021 22 FE1 3d1+ -0.4430 0.0023 0.0059 0.4323 0.0204 0.0276 -0.0015 -0.0027 -0.0001 -0.0017 23 FE1 3d2+ 0.0779 -0.0002 -0.0004 0.0289 0.0008 0.0013 0.0000 -0.0003 0.0000 0.0007 24 FE1 3d2+ -0.3013 0.0014 0.0013 -0.5382 -0.0183 -0.0086 0.0002 -0.0180 0.0002 -0.0024 25 FE1 3d2+ 0.7982 0.0013 -0.0015 -0.4535 -0.0191 -0.0038 -0.0019 0.0469 -0.0005 -0.0015 26 FE1 4f0 0.0000 -0.0215 0.0039 0.0046 -0.1264 0.0004 -0.0254 -0.0006 -0.0276 -0.7491 27 FE1 4f1+ -0.0131 0.0004 0.0006 0.0168 0.0014 0.0013 -0.0001 0.0247 -0.0001 0.1231 28 FE1 4f2+ -0.0088 0.0004 0.0003 -0.1292 -0.0044 -0.0109 0.0001 -0.0291 0.0003 0.0110 29 FE1 4f3+ -0.0005 -0.0572 -0.0146 0.0042 -0.1128 0.0001 -0.0094 -0.0002 -0.0524 0.6341 30 FE2 1s -0.0001 -0.4663 -0.0383 -0.0113 0.2813 0.0001 0.0121 0.0001 -0.0050 -0.0208 31 FE2 1s -0.0004 -2.0698 -0.1878 -0.0517 1.2957 0.0004 0.0599 0.0003 -0.0251 -0.1027 32 FE2 1s 0.0004 2.2814 0.2785 0.0606 -1.5238 -0.0003 -0.0790 -0.0004 0.0383 0.1348 33 FE2 1s -0.0048 -2.2729 -1.3486 -0.0350 0.7489 0.0013 0.0361 -0.0014 -0.2333 -0.2002 34 FE2 1s 0.0073 -0.2922 0.1593 -0.0308 0.8339 -0.0090 0.1667 0.0026 -0.1258 -0.3090 35 FE2 1s 0.0003 -0.1643 -0.1069 -0.0033 0.0846 -0.0006 0.0098 -0.0004 -0.0436 -0.0317 36 FE2 2px 0.0115 0.0000 0.0001 0.0043 0.0002 0.0002 0.0000 -0.0008 0.0000 0.0000 37 FE2 2px 0.0955 0.0004 0.0005 0.0376 0.0014 0.0019 0.0003 -0.0074 -0.0001 -0.0005 38 FE2 2px -0.1441 -0.0007 -0.0008 -0.0376 -0.0014 -0.0030 -0.0006 0.0182 0.0001 0.0004 39 FE2 2px -0.1145 0.0018 0.0026 0.1442 0.0059 0.0165 0.0017 -0.1015 0.0000 0.0025 40 FE2 2px -0.0463 0.0014 0.0011 0.0233 0.0013 0.0072 0.0018 0.0142 -0.0017 -0.0013 41 FE2 2pz 0.0001 -0.0317 0.0157 -0.0012 0.0320 -0.0001 0.0015 0.0001 0.0005 -0.0007 42 FE2 2pz 0.0008 -0.2650 0.1338 -0.0104 0.2733 -0.0006 0.0141 0.0007 0.0049 -0.0065 43 FE2 2pz -0.0013 0.4442 -0.1706 0.0192 -0.5060 0.0010 -0.0305 -0.0013 -0.0068 0.0190 44 FE2 2pz -0.0004 -1.6829 -1.0854 -0.0331 0.7316 -0.0036 0.1198 0.0052 -0.2061 -0.1665 45 FE2 2pz 0.0011 -0.2648 -0.0441 -0.0135 0.3603 -0.0028 0.0526 -0.0014 -0.0845 -0.1076 46 FE2 3d0 0.0001 0.0861 0.0453 0.0019 -0.0466 0.0001 -0.0042 -0.0001 0.0083 0.0158 47 FE2 3d0 -0.0009 -0.3444 -0.3044 -0.0043 0.0832 -0.0005 0.0156 0.0004 -0.0529 -0.0554 48 FE2 3d0 0.0011 -0.5656 -0.3718 -0.0102 0.2089 0.0001 0.0754 0.0012 -0.1091 -0.0329 49 FE2 3d1+ -0.0380 -0.0003 0.0000 0.0292 0.0012 -0.0005 -0.0001 0.0086 -0.0003 -0.0002 50 FE2 3d1+ 0.0480 0.0011 0.0002 -0.1047 -0.0040 0.0050 0.0005 -0.0355 0.0010 0.0018 51 FE2 3d1+ -0.0855 0.0014 0.0052 0.1389 0.0094 0.0025 -0.0009 -0.0508 -0.0016 0.0010 52 FE2 3d2+ -0.0101 -0.0001 -0.0002 0.0084 0.0001 0.0001 0.0001 0.0035 -0.0003 -0.0004 53 FE2 3d2+ 0.0110 0.0005 0.0010 -0.0462 -0.0005 -0.0021 -0.0004 -0.0167 0.0008 0.0016 54 FE2 3d2+ 0.1650 -0.0005 -0.0055 -0.0530 -0.0078 0.0083 0.0039 -0.0032 -0.0017 -0.0008 55 FE2 4f0 0.0002 0.0212 0.0437 -0.0009 0.0273 -0.0051 0.2698 -0.0011 -0.9594 -0.0109 56 FE2 4f1+ 0.0045 0.0001 0.0000 0.0174 0.0004 0.7055 0.0187 -0.7078 0.0023 0.0027 57 FE2 4f2+ -0.0058 -0.0002 0.0001 0.0253 0.0010 -0.7085 -0.0065 -0.7044 0.0028 0.0030 58 FE2 4f3+ -0.0002 0.0084 -0.0079 0.0014 -0.0371 -0.0170 0.9619 0.0094 0.2680 -0.0074 59 H1 1s 0.4147 0.1965 -0.0894 -0.2895 0.0700 -0.0053 -0.0075 0.0153 -0.0036 0.0024 60 H1 1s 0.2524 -0.0490 -0.0822 0.1955 -0.2587 -0.0142 0.0031 0.0297 -0.0301 0.0072 61 H23 1s -0.4171 0.3944 -0.1763 0.2813 0.1748 0.0056 -0.0145 -0.0155 -0.0063 0.0031 62 H23 1s -0.2568 -0.0965 -0.1679 -0.1659 -0.5441 0.0139 0.0066 -0.0312 -0.0598 0.0314 63 O1 1s -0.8187 -0.1084 -0.1395 1.2768 -1.0045 0.0190 -0.0330 0.0647 -0.0512 0.0129 64 O1 1s -1.7267 -0.2549 -0.5911 2.5355 -1.8905 0.0537 -0.0610 0.0897 -0.1301 0.0135 65 O1 2px 0.1478 0.0008 0.0080 0.1304 -0.2189 -0.0056 -0.0106 0.0322 -0.0135 0.0065 66 O1 2px -0.4924 -0.0263 0.3639 -0.7733 0.9845 0.0040 0.0412 -0.1002 0.0941 -0.0194 67 O1 2px -0.4339 -0.0308 0.2505 0.1530 0.2718 0.0150 -0.0074 -0.0108 0.0333 -0.0097 68 O1 2pz -0.0268 0.0840 -0.0149 -0.0890 -0.0104 0.0021 -0.0072 0.0230 -0.0082 0.0045 69 O1 2pz 0.0405 -0.3809 -0.0756 0.5207 0.0325 0.0043 0.0222 -0.0557 0.0051 -0.0203 70 O1 2pz -0.1120 0.0503 0.2886 -0.0398 0.1961 -0.0001 0.0126 0.0006 0.0565 -0.0306 71 O1 3d0 0.2240 0.2782 0.0862 -0.1343 0.1266 -0.0032 -0.0033 0.0093 0.0194 0.0025 72 O1 3d1+ -0.3994 0.2653 -0.1034 -0.3407 -0.0405 -0.0015 -0.0062 0.0039 -0.0067 0.0075 73 O1 3d2+ -0.1208 -0.1823 0.1441 0.4785 -0.2301 0.0030 -0.0013 0.0039 -0.0077 0.0013 74 O23 1s 0.8132 -0.2116 -0.2833 -1.1656 -2.1507 -0.0179 -0.0642 -0.0663 -0.1022 0.0266 75 O23 1s 1.7139 -0.5029 -1.1944 -2.3266 -4.0631 -0.0517 -0.1194 -0.0925 -0.2609 0.0238 76 O23 2px 0.1705 -0.0019 -0.0088 -0.0416 0.2211 0.0020 0.0102 0.0136 0.0131 -0.0092 77 O23 2px -0.6124 0.0306 -0.3608 0.0118 -1.0086 0.0032 -0.0402 -0.0321 -0.0927 0.0260 78 O23 2px -0.0102 0.0317 -0.2587 0.0812 -0.2760 0.0200 0.0064 0.0309 -0.0333 0.0121 79 O23 2py 0.0757 -0.0030 -0.0151 0.1465 0.3927 -0.0081 0.0175 0.0301 0.0228 -0.0174 80 O23 2py -0.2311 0.0514 -0.6285 -0.7748 -1.7812 0.0044 -0.0692 -0.1005 -0.1605 0.0510 81 O23 2py -0.5035 0.0529 -0.4339 0.1641 -0.4567 0.0050 0.0106 -0.0326 -0.0554 0.0245 82 O23 2pz 0.0272 0.1682 -0.0293 0.0909 -0.0100 -0.0019 -0.0136 -0.0234 -0.0161 0.0175 83 O23 2pz -0.0427 -0.7611 -0.1542 -0.5260 0.0047 -0.0052 0.0420 0.0569 0.0094 -0.0619 84 O23 2pz 0.1147 0.1003 0.5883 0.0204 0.4105 -0.0033 0.0180 0.0005 0.1184 -0.0554 85 O23 3d2- -0.1980 -0.3132 0.2520 -0.2193 -0.4356 0.0010 -0.0023 0.0007 -0.0132 0.0061 86 O23 3d1- -0.3029 -0.4590 0.1809 -0.2928 0.0396 -0.0023 0.0107 0.0067 0.0114 -0.0195 87 O23 3d0 -0.2239 0.5600 0.1745 0.1216 0.2681 0.0034 -0.0060 -0.0094 0.0393 -0.0040 88 O23 3d1+ -0.2796 -0.2639 0.1059 -0.1849 0.0236 0.0006 0.0061 -0.0028 0.0066 -0.0113 89 O23 3d2+ -0.5835 0.1816 -0.1444 0.5241 0.2665 0.0076 0.0014 0.0093 0.0076 -0.0060 90 N12 1s 0.0018 0.0126 0.0021 0.0020 0.0194 0.0026 0.0024 -0.0058 -0.0367 0.0027 91 N12 2px 0.0089 0.0240 0.0027 0.0414 0.0244 0.0010 0.0001 -0.0012 -0.0054 0.0002 92 N12 2px -0.2760 -0.0423 0.1251 0.2895 0.0546 0.0018 0.0068 -0.0058 0.0163 -0.0054 93 N12 2py 0.0439 0.0415 0.0046 0.0188 0.0404 0.0001 0.0003 0.0007 -0.0093 -0.0009 94 N12 2py 0.2392 -0.0718 0.2160 -0.1694 0.0681 -0.0002 0.0100 0.0160 0.0272 -0.0080 95 N12 2pz 0.0461 0.0419 0.0369 0.0071 0.0732 0.0013 0.0009 0.0003 -0.0035 0.0003 96 N12 2pz 0.0999 0.1459 0.0821 -0.0757 0.0919 -0.0087 -0.0069 0.0019 0.0027 -0.0046 97 N3 1s -0.0022 0.0065 0.0010 -0.0031 0.0091 -0.0024 0.0011 0.0061 -0.0182 -0.0067 98 N3 2px 0.0485 -0.0258 -0.0048 0.0439 -0.0228 0.0004 0.0000 0.0005 0.0042 0.0002 99 N3 2px 0.0637 0.0430 -0.1238 0.0014 -0.0426 0.0013 -0.0066 0.0104 -0.0160 0.0044 100 N3 2pz -0.0407 0.0209 0.0161 -0.0099 0.0345 -0.0015 0.0006 0.0001 -0.0029 -0.0006 101 N3 2pz -0.1024 0.0739 0.0453 0.0695 0.0539 0.0089 -0.0041 -0.0023 0.0017 -0.0017 102 N45 1s -0.0022 0.0063 0.0114 0.0028 -0.0151 0.0016 -0.0172 0.0269 0.0248 0.1692 103 N45 2px 0.0179 0.0078 0.0074 -0.0105 -0.0070 0.0044 -0.0024 0.0071 0.0037 0.0116 104 N45 2px -0.1409 -0.0678 -0.0234 0.0870 0.0221 -0.0160 -0.0008 -0.0152 -0.0121 -0.0094 105 N45 2py -0.0123 0.0131 0.0132 0.0149 -0.0104 -0.0027 -0.0051 0.0051 0.0066 0.0201 106 N45 2py 0.0661 -0.1167 -0.0468 -0.0261 0.0251 0.0122 0.0075 -0.0129 -0.0230 -0.0158 107 N45 2pz 0.0144 -0.0007 -0.0076 -0.0130 0.0224 -0.0029 -0.0013 -0.0039 -0.0085 -0.0146 108 N45 2pz -0.0176 0.0863 0.0319 -0.0080 -0.1039 0.0072 0.0297 0.0218 0.0071 0.0102 109 N6 1s 0.0023 0.0034 0.0057 -0.0021 -0.0079 0.0016 -0.0113 -0.0143 0.0213 0.0853 110 N6 2px -0.0017 -0.0076 -0.0072 0.0069 0.0069 -0.0008 0.0030 0.0074 -0.0044 -0.0117 111 N6 2px -0.0129 0.0660 0.0239 0.0232 -0.0169 0.0010 -0.0028 -0.0162 0.0133 0.0085 112 N6 2pz -0.0147 -0.0005 -0.0040 0.0118 0.0117 0.0024 -0.0004 0.0031 -0.0047 -0.0075 113 N6 2pz 0.0201 0.0437 0.0181 0.0131 -0.0498 -0.0068 0.0138 -0.0181 0.0040 0.0061 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2748 5.3808 5.4026 5.4788 5.5266 5.5760 5.7469 40.0054 40.0982 40.5851 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0016 -0.0004 0.0266 0.0321 0.0004 0.0135 0.0009 0.0000 -0.0008 0.0030 2 FE1 1s -0.0078 -0.0024 0.1336 0.1976 0.0020 0.0634 0.0044 0.0000 0.0077 -0.0197 3 FE1 1s 0.0099 0.0044 -0.1884 -0.4374 -0.0033 -0.0775 -0.0060 0.0000 -0.0171 0.0302 4 FE1 1s -0.0107 -0.0123 0.3281 1.8699 0.0068 -0.0389 0.0046 0.0000 -0.0120 0.0400 5 FE1 1s -0.0356 0.0044 -0.4500 -0.6452 -0.0192 -0.0317 0.0032 0.0000 -0.7632 -0.2241 6 FE1 1s -0.0051 -0.0005 -0.0033 0.0175 0.0002 -0.0011 0.0002 0.0000 -0.0772 -0.0276 7 FE1 2px -0.0002 -0.0093 0.0000 0.0000 0.0001 -0.0001 -0.0016 0.0070 0.0002 0.0367 8 FE1 2px -0.0021 -0.0875 -0.0002 -0.0005 0.0013 -0.0007 -0.0159 0.0038 0.0001 0.0239 9 FE1 2px 0.0123 0.1125 0.0000 0.0010 0.0057 0.0008 0.0247 0.0019 -0.0001 -0.0131 10 FE1 2px -0.0140 0.5794 0.0021 0.0065 -0.4206 0.0271 -0.1840 -0.1479 0.0000 0.0034 11 FE1 2px -0.0060 0.0419 -0.0010 0.0019 -0.1451 -0.0035 0.1292 -0.0281 0.0001 0.0012 12 FE1 2pz 0.0000 -0.0002 -0.0009 0.0047 0.0003 0.0129 0.0007 0.0000 0.0985 1.2407 13 FE1 2pz 0.0003 -0.0019 -0.0079 0.0464 0.0025 0.1224 0.0068 0.0000 0.0587 0.8009 14 FE1 2pz -0.0006 0.0029 0.0260 -0.0382 -0.0042 -0.2093 -0.0114 0.0000 -0.0246 -0.4350 15 FE1 2pz 0.0115 0.0008 -0.4053 -1.1797 0.0055 0.5950 0.0271 0.0000 0.0944 0.3137 16 FE1 2pz 0.0133 0.0017 0.0297 0.0162 0.0002 -0.0421 -0.0027 0.0000 0.2034 0.0991 17 FE1 3d0 0.0006 -0.0002 -0.0112 -0.0007 0.0004 0.0219 0.0013 0.0000 0.0000 0.0025 18 FE1 3d0 -0.0020 0.0014 0.0540 -0.0741 -0.0025 -0.0963 -0.0055 0.0000 -0.0273 -0.0107 19 FE1 3d0 -0.0008 -0.0008 0.1914 0.4459 0.0025 -0.1698 -0.0127 0.0000 0.0803 -0.1830 20 FE1 3d1+ 0.0053 0.0247 0.0000 0.0005 -0.0079 0.0014 -0.0161 -0.0020 0.0000 -0.0002 21 FE1 3d1+ -0.0190 -0.2146 -0.0004 -0.0029 0.0603 -0.0118 0.1367 0.0207 0.0000 0.0017 22 FE1 3d1+ -0.0140 -0.1596 -0.0041 0.0020 0.1877 0.0194 -0.4163 0.0455 0.0001 -0.0013 23 FE1 3d2+ 0.0043 -0.0230 -0.0003 -0.0005 0.0068 -0.0010 0.0090 0.0005 0.0000 0.0001 24 FE1 3d2+ -0.0136 0.1958 0.0015 0.0025 -0.0543 0.0090 -0.0918 -0.0113 0.0000 -0.0014 25 FE1 3d2+ -0.0555 0.1587 -0.0032 0.0023 0.0074 -0.0187 0.4403 -0.0526 0.0000 0.0018 26 FE1 4f0 0.0941 -0.0047 -0.0963 0.6322 0.0038 0.0953 0.0125 0.0000 0.0036 0.0026 27 FE1 4f1+ 0.9877 0.0914 -0.0003 -0.0013 -0.0118 0.0069 0.0020 -0.0006 0.0000 0.0000 28 FE1 4f2+ 0.0926 -0.9867 -0.0059 -0.0067 0.0776 -0.0175 -0.0051 0.0016 0.0000 0.0001 29 FE1 4f3+ -0.0778 -0.0073 0.1106 0.7482 0.0046 0.0878 0.0044 0.0000 0.0017 0.0016 30 FE2 1s 0.0026 -0.0003 -0.0012 0.0248 -0.0003 0.0064 0.0005 0.0000 -0.0033 0.0002 31 FE2 1s 0.0129 -0.0014 -0.0144 0.1242 -0.0014 0.0347 0.0026 0.0000 0.0293 0.0056 32 FE2 1s -0.0168 0.0018 0.0476 -0.1599 0.0016 -0.0564 -0.0040 0.0000 -0.0557 -0.0182 33 FE2 1s 0.0243 -0.0003 -0.3021 -0.2893 -0.0064 0.2244 0.0139 0.0000 -0.0213 0.2069 34 FE2 1s 0.0350 -0.0029 0.4562 0.4196 0.0186 0.0064 -0.0051 0.0000 0.8553 0.0978 35 FE2 1s 0.0038 0.0006 -0.0027 -0.0156 0.0011 0.0017 -0.0005 0.0000 0.0629 0.0409 36 FE2 2px -0.0004 -0.0021 0.0000 0.0000 -0.0021 0.0001 -0.0016 1.2428 0.0001 -0.0002 37 FE2 2px -0.0042 -0.0207 -0.0002 0.0001 -0.0206 0.0010 -0.0159 0.7927 0.0001 -0.0002 38 FE2 2px 0.0038 0.0318 0.0003 -0.0002 0.0271 -0.0018 0.0298 -0.4142 0.0000 0.0002 39 FE2 2px 0.0280 -0.1183 0.0019 -0.0002 0.0969 0.0075 -0.2055 0.2337 0.0000 -0.0022 40 FE2 2px -0.0055 -0.0062 -0.0002 -0.0002 0.2429 -0.0011 -0.0759 0.0561 0.0000 -0.0008 41 FE2 2pz 0.0001 0.0000 -0.0103 0.0058 0.0002 0.0006 0.0000 -0.0001 1.2418 -0.1009 42 FE2 2pz 0.0006 0.0002 -0.0996 0.0552 0.0015 0.0058 0.0000 -0.0001 0.8047 -0.0699 43 FE2 2pz -0.0020 -0.0002 0.1811 -0.1148 -0.0029 -0.0177 -0.0005 0.0000 -0.4466 0.0422 44 FE2 2pz 0.0182 0.0009 -0.6775 -0.1358 0.0115 0.2830 0.0133 0.0000 0.3843 0.1422 45 FE2 2pz 0.0121 -0.0005 0.1754 0.0910 0.0037 -0.0184 -0.0031 0.0000 0.2511 0.0689 46 FE2 3d0 -0.0019 0.0001 0.0209 -0.0088 -0.0006 -0.0159 -0.0009 0.0000 -0.0049 0.0011 47 FE2 3d0 0.0064 -0.0003 -0.0909 -0.0250 0.0028 0.0784 0.0041 0.0000 0.0168 0.0131 48 FE2 3d0 0.0040 -0.0010 -0.1549 -0.0734 -0.0094 0.0692 0.0050 0.0001 0.0884 0.0935 49 FE2 3d1+ -0.0017 -0.0047 0.0001 0.0000 0.0070 -0.0005 0.0047 0.0002 0.0000 0.0001 50 FE2 3d1+ 0.0148 0.0173 -0.0007 0.0002 -0.0729 0.0035 -0.0302 -0.0047 0.0000 -0.0006 51 FE2 3d1+ 0.0052 -0.0607 -0.0021 0.0004 0.5527 -0.0033 -0.1431 0.1064 0.0001 -0.0014 52 FE2 3d2+ -0.0026 -0.0041 0.0004 -0.0002 0.0033 -0.0006 0.0071 0.0004 0.0000 0.0000 53 FE2 3d2+ 0.0116 0.0180 -0.0019 0.0009 -0.0409 0.0038 -0.0418 -0.0033 0.0000 -0.0002 54 FE2 3d2+ 0.0046 0.0097 0.0091 -0.0040 0.2088 -0.0172 0.1914 0.0388 -0.0001 0.0002 55 FE2 4f0 0.0010 -0.0007 -0.0315 -0.0494 -0.0063 0.0322 0.0008 0.0000 0.0004 0.0015 56 FE2 4f1+ 0.0156 0.0143 -0.0036 0.0000 0.0171 0.0006 -0.0072 0.0005 0.0000 0.0000 57 FE2 4f2+ 0.0157 0.0289 -0.0057 0.0001 0.0148 0.0006 -0.0023 0.0003 0.0000 0.0000 58 FE2 4f3+ 0.0009 -0.0001 -0.0094 0.0347 -0.0003 -0.0024 0.0001 0.0000 0.0009 -0.0002 59 H1 1s 0.0023 0.0412 -0.0093 -0.0160 0.0197 0.0071 0.0352 0.0072 -0.0042 0.0019 60 H1 1s -0.0450 -0.0989 0.0779 -0.1651 0.0583 0.0570 0.0070 0.0359 -0.0130 -0.0184 61 H23 1s -0.0029 -0.0410 -0.0205 -0.0321 -0.0192 0.0190 -0.0335 -0.0072 -0.0084 0.0024 62 H23 1s 0.0374 0.0980 0.1565 -0.3283 -0.0530 0.1235 -0.0003 -0.0360 -0.0260 -0.0413 63 O1 1s 0.0029 -0.2694 0.0172 -0.3061 -0.0149 -0.0772 -0.0320 -0.0012 -0.0235 -0.0143 64 O1 1s 0.0247 -0.6275 0.0019 -0.6798 -0.0325 -0.1165 -0.1230 -0.0025 -0.0635 -0.0015 65 O1 2px -0.0187 -0.0346 0.0107 -0.0841 0.0155 -0.0046 0.0196 0.0085 -0.0061 -0.0080 66 O1 2px 0.0538 0.2643 -0.0257 0.4873 -0.1042 -0.0007 -0.1385 -0.0376 0.0534 0.0159 67 O1 2px 0.0367 -0.0474 -0.0752 0.1616 -0.1448 -0.0695 -0.1799 -0.0376 0.0189 0.0104 68 O1 2pz -0.0245 0.0175 0.0151 0.0205 -0.0144 0.0230 -0.0030 -0.0038 0.0007 0.0020 69 O1 2pz 0.0639 -0.1636 -0.0804 -0.1074 0.0966 -0.0726 0.0333 0.0425 0.0166 -0.0142 70 O1 2pz -0.0039 -0.0135 0.1966 0.2082 0.1630 -0.0276 0.0439 0.0979 0.1009 -0.0751 71 O1 3d0 0.0241 0.0260 0.0105 0.0324 0.0004 -0.0174 0.0039 -0.0027 0.0000 -0.0014 72 O1 3d1+ -0.0205 0.0899 0.0178 0.0640 -0.0146 0.0236 -0.0168 -0.0065 -0.0056 0.0100 73 O1 3d2+ -0.0154 -0.0948 0.0016 -0.0692 0.0126 -0.0115 0.0154 0.0005 -0.0044 -0.0095 74 O23 1s -0.0052 0.2781 0.0393 -0.6060 0.0049 -0.1472 0.0158 0.0012 -0.0470 -0.0310 75 O23 1s -0.0239 0.6452 0.0164 -1.3443 0.0140 -0.2257 0.0948 0.0025 -0.1271 -0.0042 76 O23 2px -0.0012 -0.0276 -0.0105 0.0835 0.0115 0.0035 -0.0324 0.0070 0.0061 0.0089 77 O23 2px -0.0035 0.1231 0.0259 -0.4824 -0.0591 0.0151 0.0647 -0.0268 -0.0534 -0.0210 78 O23 2px -0.0055 -0.0584 0.0764 -0.1661 -0.0138 0.0689 0.2213 -0.0769 -0.0191 -0.0124 79 O23 2py -0.0172 -0.0257 -0.0182 0.1449 0.0126 0.0015 0.0427 0.0058 0.0106 0.0158 80 O23 2py 0.0534 0.2435 0.0452 -0.8363 -0.0920 0.0409 -0.2002 -0.0280 -0.0925 -0.0368 81 O23 2py 0.0355 -0.0233 0.1282 -0.2796 -0.1484 0.1616 -0.3220 0.0009 -0.0328 -0.0217 82 O23 2pz 0.0213 -0.0192 0.0297 0.0405 0.0156 0.0435 0.0068 0.0038 0.0013 0.0045 83 O23 2pz -0.0517 0.1699 -0.1585 -0.2092 -0.1001 -0.1253 -0.0459 -0.0425 0.0330 -0.0306 84 O23 2pz 0.0127 0.0082 0.3766 0.4247 -0.1448 -0.0295 -0.0510 -0.0979 0.2022 -0.1450 85 O23 3d2- 0.0043 0.0810 0.0041 -0.1178 -0.0105 -0.0132 -0.0058 -0.0016 -0.0076 -0.0181 86 O23 3d1- -0.0134 0.0672 -0.0289 -0.1089 -0.0145 -0.0334 -0.0341 -0.0090 0.0097 -0.0193 87 O23 3d0 -0.0237 -0.0261 0.0207 0.0646 -0.0012 -0.0352 -0.0060 0.0027 0.0000 -0.0027 88 O23 3d1+ -0.0101 0.0686 -0.0172 -0.0624 -0.0073 -0.0206 0.0170 0.0026 0.0056 -0.0112 89 O23 3d2+ -0.0210 -0.0527 -0.0022 0.0679 0.0105 0.0065 0.0246 -0.0017 0.0044 0.0105 90 N12 1s 0.0053 0.0095 -0.1097 0.1590 -0.0973 -1.2191 0.8051 -0.0023 0.0006 -0.0194 91 N12 2px 0.0000 -0.0124 -0.0089 0.0128 0.0015 -0.0610 0.0251 0.0028 -0.0002 0.0067 92 N12 2px 0.0269 -0.0929 0.0155 0.0219 -0.0341 0.0694 0.0232 -0.0090 0.0218 -0.0037 93 N12 2py -0.0040 -0.0033 -0.0152 0.0220 -0.0121 -0.1060 0.0661 -0.0017 -0.0003 0.0116 94 N12 2py -0.0141 0.0659 0.0257 0.0432 0.0180 0.1249 0.0281 -0.0022 0.0378 -0.0053 95 N12 2pz 0.0006 -0.0040 -0.0063 0.0391 -0.0127 -0.0792 0.0443 0.0003 0.0018 0.0073 96 N12 2pz -0.0011 0.0329 0.0045 0.0153 -0.0071 0.0823 0.0446 -0.0126 -0.0175 0.0303 97 N3 1s 0.0049 0.0196 -0.0508 0.0849 0.0600 -0.5412 -0.8997 0.0023 0.0003 -0.0096 98 N3 2px -0.0036 -0.0111 0.0057 -0.0092 -0.0027 0.0262 0.0349 0.0000 0.0002 -0.0065 99 N3 2px 0.0013 0.0146 -0.0163 -0.0229 -0.0079 -0.0730 0.0249 -0.0064 -0.0218 0.0036 100 N3 2pz 0.0002 0.0061 -0.0051 0.0228 0.0129 -0.0600 -0.0878 -0.0003 0.0009 0.0034 101 N3 2pz -0.0020 -0.0365 -0.0002 0.0092 0.0097 0.0438 -0.0362 0.0126 -0.0087 0.0147 102 N45 1s -0.0196 0.0694 -1.1676 0.0070 0.8711 0.0913 0.0789 -0.0032 0.0174 0.0016 103 N45 2px -0.0010 0.0061 -0.0629 0.0001 0.0274 0.0031 0.0066 0.0031 -0.0056 -0.0007 104 N45 2px -0.0071 -0.0234 0.0691 -0.0085 0.0961 -0.0054 -0.0689 -0.0234 -0.0195 0.0108 105 N45 2py -0.0035 0.0025 -0.1102 0.0002 0.0797 0.0053 0.0015 0.0053 -0.0097 -0.0013 106 N45 2py 0.0087 0.0014 0.1308 -0.0174 -0.0608 -0.0167 0.0644 0.0094 -0.0340 0.0196 107 N45 2pz 0.0020 -0.0028 0.0792 0.0016 -0.0564 -0.0067 -0.0001 -0.0036 0.0069 0.0001 108 N45 2pz -0.0037 0.0174 -0.0155 0.0154 -0.0446 0.0160 0.0170 -0.0209 0.0143 0.0091 109 N6 1s -0.0146 -0.0615 -0.5934 0.0081 -0.8541 0.0787 -0.0756 0.0032 0.0087 0.0008 110 N6 2px 0.0010 0.0041 0.0635 -0.0004 0.0800 -0.0059 0.0046 0.0061 0.0056 0.0008 111 N6 2px -0.0003 -0.0087 -0.0681 0.0084 0.0091 0.0056 0.0208 -0.0036 0.0195 -0.0111 112 N6 2pz 0.0009 0.0023 0.0406 0.0004 0.0558 -0.0052 -0.0002 0.0036 0.0035 0.0001 113 N6 2pz 0.0016 -0.0187 -0.0098 0.0084 0.0401 0.0083 -0.0148 0.0210 0.0072 0.0042 Orbital 111 112 113 Energy 40.6109 55.9832 56.5440 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -0.0001 0.1574 -1.6878 2 FE1 1s 0.0006 0.1391 -1.6366 3 FE1 1s -0.0009 -0.0658 0.9644 4 FE1 1s -0.0012 0.0738 -0.9053 5 FE1 1s 0.0066 0.1293 0.2350 6 FE1 1s 0.0008 -0.0049 -0.0274 7 FE1 2px 1.2461 0.0000 0.0000 8 FE1 2px 0.8096 0.0000 0.0000 9 FE1 2px -0.4432 0.0000 0.0000 10 FE1 2px 0.1153 0.0000 0.0001 11 FE1 2px 0.0421 0.0000 0.0000 12 FE1 2pz -0.0366 0.0008 0.0101 13 FE1 2pz -0.0236 0.0018 0.0177 14 FE1 2pz 0.0128 -0.0059 -0.0373 15 FE1 2pz -0.0093 0.0951 0.3918 16 FE1 2pz -0.0029 -0.0192 0.0151 17 FE1 3d0 -0.0001 0.0031 0.0059 18 FE1 3d0 0.0003 -0.0279 -0.0206 19 FE1 3d0 0.0054 -0.0259 -0.1574 20 FE1 3d1+ -0.0056 0.0000 0.0000 21 FE1 3d1+ 0.0584 0.0000 0.0000 22 FE1 3d1+ -0.0437 0.0000 0.0000 23 FE1 3d2+ 0.0045 0.0000 0.0000 24 FE1 3d2+ -0.0488 0.0000 0.0000 25 FE1 3d2+ 0.0627 0.0000 0.0000 26 FE1 4f0 -0.0001 0.0034 -0.0014 27 FE1 4f1+ -0.0008 0.0000 0.0000 28 FE1 4f2+ 0.0043 0.0000 0.0000 29 FE1 4f3+ 0.0000 0.0006 -0.0040 30 FE2 1s 0.0000 1.6828 0.1645 31 FE2 1s -0.0002 1.6112 0.1728 32 FE2 1s 0.0005 -0.9079 -0.1234 33 FE2 1s -0.0061 0.5474 0.2411 34 FE2 1s -0.0029 -0.3247 -0.0284 35 FE2 1s -0.0012 0.0131 0.0210 36 FE2 2px -0.0074 0.0000 0.0000 37 FE2 2px -0.0055 0.0000 0.0000 38 FE2 2px 0.0066 0.0000 0.0000 39 FE2 2px -0.0760 0.0000 0.0000 40 FE2 2px -0.0267 0.0000 0.0000 41 FE2 2pz 0.0028 0.0128 -0.0027 42 FE2 2pz 0.0020 0.0219 -0.0039 43 FE2 2pz -0.0012 -0.0410 0.0006 44 FE2 2pz -0.0042 0.1687 0.2312 45 FE2 2pz -0.0020 -0.0451 0.0086 46 FE2 3d0 0.0000 -0.0072 -0.0084 47 FE2 3d0 -0.0004 0.0278 0.0558 48 FE2 3d0 -0.0028 0.1228 0.0833 49 FE2 3d1+ 0.0034 0.0000 0.0000 50 FE2 3d1+ -0.0201 0.0000 0.0000 51 FE2 3d1+ -0.0441 0.0000 0.0000 52 FE2 3d2+ 0.0008 0.0000 0.0000 53 FE2 3d2+ -0.0068 0.0000 0.0000 54 FE2 3d2+ 0.0042 0.0000 0.0000 55 FE2 4f0 0.0000 0.0007 0.0031 56 FE2 4f1+ -0.0016 0.0000 0.0000 57 FE2 4f2+ -0.0010 0.0000 0.0000 58 FE2 4f3+ 0.0000 0.0007 -0.0002 59 H1 1s 0.0156 0.0001 0.0037 60 H1 1s 0.0520 -0.0478 0.0373 61 H23 1s -0.0157 0.0002 0.0074 62 H23 1s -0.0502 -0.0955 0.0746 63 O1 1s 0.0281 -0.0273 0.0129 64 O1 1s 0.0144 -0.0571 0.0844 65 O1 2px 0.0233 -0.0086 0.0005 66 O1 2px -0.1195 0.0547 -0.0643 67 O1 2px -0.0494 0.0707 -0.0756 68 O1 2pz -0.0050 -0.0073 -0.0003 69 O1 2pz 0.0263 0.0408 0.0286 70 O1 2pz -0.0596 -0.0654 -0.0449 71 O1 3d0 -0.0014 -0.0052 -0.0065 72 O1 3d1+ -0.0272 -0.0095 0.0007 73 O1 3d2+ 0.0231 -0.0031 -0.0032 74 O23 1s -0.0267 -0.0546 0.0257 75 O23 1s -0.0142 -0.1143 0.1689 76 O23 2px 0.0067 0.0086 -0.0005 77 O23 2px -0.0504 -0.0547 0.0643 78 O23 2px -0.0232 -0.0706 0.0757 79 O23 2py 0.0221 0.0149 -0.0009 80 O23 2py -0.1068 -0.0947 0.1114 81 O23 2py -0.0424 -0.1224 0.1310 82 O23 2pz 0.0048 -0.0146 -0.0007 83 O23 2pz -0.0250 0.0817 0.0573 84 O23 2pz 0.0661 -0.1311 -0.0900 85 O23 3d2- -0.0180 -0.0054 -0.0055 86 O23 3d1- -0.0217 0.0164 -0.0011 87 O23 3d0 0.0015 -0.0105 -0.0130 88 O23 3d1+ -0.0148 0.0095 -0.0007 89 O23 3d2+ 0.0133 0.0031 0.0032 90 N12 1s -0.0011 -0.0010 0.0024 91 N12 2px 0.0025 0.0007 -0.0019 92 N12 2px -0.0118 0.0069 -0.0303 93 N12 2py 0.0056 0.0011 -0.0033 94 N12 2py 0.0172 0.0119 -0.0525 95 N12 2pz 0.0044 0.0010 -0.0053 96 N12 2pz 0.0091 -0.0030 -0.0266 97 N3 1s 0.0020 -0.0005 0.0012 98 N3 2px 0.0068 -0.0007 0.0019 99 N3 2px 0.0087 -0.0069 0.0303 100 N3 2pz -0.0047 0.0005 -0.0026 101 N3 2pz -0.0104 -0.0015 -0.0133 102 N45 1s -0.0011 -0.0018 0.0056 103 N45 2px 0.0012 0.0012 -0.0009 104 N45 2px -0.0113 0.0345 0.0031 105 N45 2py -0.0006 0.0021 -0.0015 106 N45 2py 0.0083 0.0597 0.0054 107 N45 2pz -0.0004 -0.0030 0.0011 108 N45 2pz 0.0078 -0.0155 -0.0069 109 N6 1s 0.0010 -0.0009 0.0028 110 N6 2px 0.0001 -0.0012 0.0009 111 N6 2px 0.0025 -0.0344 -0.0031 112 N6 2pz 0.0004 -0.0015 0.0005 113 N6 2pz -0.0083 -0.0077 -0.0035 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.3332 -2.9303 -1.5258 -0.9041 -0.8768 -0.7798 -0.7655 -0.7089 -0.6912 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.9997 1 FE1 2py -0.0001 0.1105 -0.0088 0.0116 -0.0032 0.0026 -0.0106 0.0001 0.0031 0.0028 2 FE1 2py -0.0004 0.7310 -0.0609 0.0819 -0.0224 0.0186 -0.0750 0.0009 0.0219 0.0206 3 FE1 2py 0.0001 0.3972 -0.0235 0.0371 -0.0163 0.0042 -0.0414 0.0023 0.0458 -0.0007 4 FE1 2py -0.0037 0.0069 0.0171 -0.0146 0.0669 -0.0487 0.0439 -0.0009 0.0047 -0.0258 5 FE1 2py -0.0001 0.0009 -0.0006 -0.0176 -0.0285 0.0434 0.1105 -0.0121 -0.2733 0.0411 6 FE1 3d2- -0.0001 0.0023 -0.0197 0.0431 -0.0081 0.0831 0.0028 -0.0037 -0.0185 -0.4619 7 FE1 3d2- -0.0001 0.0005 -0.0102 0.0168 -0.0075 0.0569 0.0169 -0.0033 -0.0301 -0.1405 8 FE1 3d2- 0.0048 -0.0003 -0.0055 0.0392 0.0401 -0.0116 0.0276 -0.0047 -0.1411 0.0658 9 FE1 3d1- 0.0000 -0.0004 -0.0204 0.0648 -0.0136 0.0062 0.0012 -0.0022 -0.0515 -0.4330 10 FE1 3d1- 0.0007 -0.0005 -0.0118 0.0316 -0.0125 0.0051 0.0132 -0.0024 -0.0587 -0.1400 11 FE1 3d1- -0.0018 0.0005 0.0049 -0.0095 -0.0454 0.0736 0.0596 -0.0089 -0.2201 0.0697 12 FE1 4f3- 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0002 0.0034 -0.0006 0.0001 13 FE1 4f2- 0.0000 0.0007 0.0016 -0.0028 0.0004 -0.0027 -0.0004 0.0001 -0.0013 -0.0002 14 FE1 4f1- 0.0000 -0.0041 0.0005 -0.0015 0.0001 0.0013 -0.0014 0.0000 -0.0005 0.0006 15 FE2 2py -0.1129 -0.0001 -0.0023 0.0017 -0.0096 -0.0055 0.0053 0.0002 0.0014 -0.0006 16 FE2 2py -0.7508 -0.0008 -0.0162 0.0122 -0.0691 -0.0400 0.0382 0.0017 0.0101 -0.0041 17 FE2 2py -0.3811 -0.0004 -0.0034 -0.0038 -0.0458 -0.0084 0.0110 0.0010 0.0076 -0.0029 18 FE2 2py 0.0032 0.0001 0.0259 -0.0267 0.0873 0.1183 -0.0843 -0.0110 -0.0836 0.0280 19 FE2 2py -0.0002 -0.0001 -0.0015 0.0371 0.2235 -0.0276 -0.0596 0.0009 0.0400 0.0061 20 FE2 3d2- 0.0006 0.0001 -0.0067 0.0262 0.0623 -0.0173 0.0559 0.0009 0.0339 -0.6244 21 FE2 3d2- 0.0005 -0.0001 -0.0064 0.0175 0.0566 -0.0088 0.0340 0.0007 0.0264 -0.1378 22 FE2 3d2- -0.0038 0.0001 -0.0025 0.0154 0.0477 0.0222 0.0611 -0.0058 -0.0711 0.0435 23 FE2 3d1- 0.0013 0.0000 0.0129 -0.0678 -0.0863 0.0782 -0.0423 -0.0032 -0.0104 -0.1625 24 FE2 3d1- 0.0015 0.0006 0.0122 -0.0450 -0.0858 0.0491 -0.0183 -0.0012 -0.0072 -0.0404 25 FE2 3d1- 0.0005 -0.0002 0.0066 -0.0573 -0.1807 0.0834 0.0211 -0.0103 -0.0694 0.0179 26 FE2 4f3- 0.0000 0.0000 0.0000 -0.0001 -0.0004 0.0001 0.0001 0.0009 -0.0001 0.0000 27 FE2 4f2- 0.0003 0.0000 -0.0005 0.0003 -0.0012 0.0001 0.0016 0.0000 0.0009 0.0008 28 FE2 4f1- 0.0000 0.0000 0.0005 -0.0012 0.0006 0.0004 -0.0003 0.0000 0.0001 0.0001 29 H23 1s 0.0001 0.0005 -0.1603 -0.3179 0.0699 -0.0330 -0.0323 -0.0013 -0.0380 -0.0448 30 H23 1s -0.0023 0.0020 -0.0184 -0.1515 -0.0803 -0.0399 -0.0537 0.0026 0.1222 -0.0886 31 O1 2py -0.0001 0.0015 0.0029 -0.0501 0.0466 0.3500 0.2624 0.3519 0.1764 0.0453 32 O1 2py -0.0008 0.0016 0.0016 -0.0380 0.0410 0.2821 0.2023 0.2996 0.1915 0.0352 33 O1 2py -0.0010 -0.0011 0.0009 -0.0234 -0.0950 0.0427 -0.0011 0.0930 0.1898 -0.0419 34 O1 3d2- 0.0002 -0.0009 -0.0004 0.0014 -0.0002 0.0008 0.0010 0.0029 0.0000 0.0015 35 O1 3d1- 0.0002 0.0005 0.0001 0.0000 -0.0011 -0.0010 -0.0007 -0.0001 0.0014 -0.0013 36 O23 1s -0.0002 0.0167 0.6255 -0.0999 0.0019 -0.0453 -0.0150 0.0048 0.0065 -0.0780 37 O23 1s 0.0034 -0.0126 -0.7447 0.1573 -0.0675 0.0811 0.0286 -0.0040 0.1001 0.1569 38 O23 2px 0.0007 -0.0081 0.0193 0.3856 -0.1066 -0.2346 -0.1874 0.6243 -0.1591 0.0006 39 O23 2px 0.0010 -0.0032 0.0006 0.3134 -0.1032 -0.1955 -0.1451 0.5211 -0.1527 0.0253 40 O23 2px 0.0013 0.0006 0.0104 0.0618 -0.0141 -0.0493 -0.0155 0.1437 -0.0755 0.0414 41 O23 2py 0.0008 -0.0111 0.0413 0.5693 -0.0916 0.2294 0.1817 -0.3611 0.1564 0.0936 42 O23 2py 0.0007 -0.0023 0.0095 0.4662 -0.1010 0.1662 0.1378 -0.3012 0.1841 0.1155 43 O23 2py -0.0023 -0.0012 0.0209 0.0684 -0.1937 -0.0055 -0.0379 -0.0763 0.2679 -0.0117 44 O23 2pz -0.0013 -0.0091 -0.0080 0.0254 -0.0615 0.5194 -0.5681 -0.0176 -0.1853 0.0172 45 O23 2pz -0.0050 -0.0046 0.0006 0.0263 0.0158 0.4143 -0.4847 -0.0134 -0.1808 0.0408 46 O23 2pz -0.0081 0.0014 0.0028 -0.0265 -0.1845 0.1722 0.0288 -0.0112 -0.2289 0.0597 47 O23 3d2- 0.0005 -0.0010 -0.0226 -0.0144 0.0038 0.0006 -0.0017 -0.0039 0.0000 -0.0082 48 O23 3d1- -0.0011 -0.0011 -0.0027 0.0015 0.0024 -0.0008 -0.0024 0.0006 0.0024 -0.0084 49 O23 3d0 0.0008 -0.0005 0.0086 0.0144 -0.0048 0.0003 0.0057 -0.0003 0.0023 0.0048 50 O23 3d1+ -0.0009 -0.0013 -0.0021 0.0010 0.0025 0.0018 -0.0013 -0.0008 -0.0003 -0.0032 51 O23 3d2+ -0.0001 -0.0005 0.0125 0.0108 -0.0026 0.0004 0.0021 -0.0046 0.0003 0.0065 52 N12 1s -0.0001 0.0019 -0.0001 0.0026 0.0005 0.0207 0.0544 -0.0058 -0.1274 0.0126 53 N12 2px 0.0000 -0.0013 -0.0008 -0.0059 -0.0049 -0.0460 -0.1379 0.0195 0.3203 -0.0399 54 N12 2px -0.0016 -0.0010 0.0032 -0.0117 0.0051 -0.0569 -0.1446 0.0051 0.3510 -0.0758 55 N12 2py 0.0000 -0.0021 0.0002 -0.0117 -0.0074 -0.0896 -0.2296 0.0217 0.5494 -0.0699 56 N12 2py -0.0006 -0.0037 -0.0069 -0.0051 -0.0056 -0.1074 -0.2973 0.0365 0.6960 -0.1389 57 N12 2pz 0.0000 -0.0019 -0.0009 -0.0073 -0.0078 -0.0761 -0.2001 0.0206 0.4511 -0.0565 58 N12 2pz 0.0004 -0.0021 -0.0020 -0.0037 -0.0036 -0.0945 -0.2104 0.0245 0.5624 -0.1141 59 N3 2py 0.0000 0.0001 0.0008 -0.0007 0.0005 -0.0045 0.0043 0.0029 -0.0026 -0.0003 60 N3 2py 0.0008 -0.0011 -0.0065 0.0081 -0.0054 -0.0026 -0.0252 -0.0039 0.0449 -0.0036 61 N45 1s -0.0021 0.0000 -0.0006 0.0281 0.1333 -0.0086 -0.0140 0.0003 -0.0040 0.0046 62 N45 2px 0.0014 0.0000 0.0005 -0.0700 -0.3352 0.0164 0.0376 0.0010 0.0137 -0.0176 63 N45 2px 0.0034 0.0000 0.0017 -0.0629 -0.3102 0.0041 0.0102 0.0043 0.0325 -0.0277 64 N45 2py 0.0023 0.0000 0.0012 -0.1199 -0.5736 0.0314 0.0584 -0.0020 0.0202 -0.0250 65 N45 2py 0.0054 -0.0003 -0.0016 -0.1445 -0.7243 0.0334 0.0840 -0.0036 0.0239 -0.0390 66 N45 2pz -0.0022 0.0000 -0.0006 0.0971 0.4705 -0.0190 -0.0493 0.0006 -0.0165 0.0198 67 N45 2pz -0.0016 0.0000 -0.0038 0.1063 0.4775 -0.0652 -0.0584 0.0062 0.0130 0.0183 68 N6 2py 0.0000 0.0000 0.0002 0.0008 0.0043 0.0015 -0.0034 0.0008 -0.0018 0.0027 69 N6 2py -0.0006 -0.0002 -0.0022 -0.0155 -0.0838 0.0124 0.0324 -0.0006 -0.0161 0.0046 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1825 -0.1255 -0.0985 -0.0678 -0.0515 -0.0508 -0.0013 Occ. No. 1.0249 0.9751 1.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0001 -0.0001 -0.0036 -0.0017 0.0012 -0.0021 -0.0019 -0.0010 -0.0020 -0.0016 2 FE1 2py -0.0006 -0.0008 -0.0265 -0.0120 0.0087 -0.0153 -0.0137 -0.0070 -0.0146 -0.0116 3 FE1 2py -0.0010 -0.0016 -0.0017 0.0069 -0.0075 -0.0091 -0.0133 -0.0020 -0.0065 -0.0002 4 FE1 2py -0.0241 0.0380 0.0500 -0.3146 0.3619 0.2640 0.5316 0.1392 0.3193 0.1217 5 FE1 2py 0.0154 0.0095 -0.0551 -0.2026 -2.1035 1.0424 -0.8009 -0.6451 -1.1642 -0.4757 6 FE1 3d2- 0.4208 0.4235 0.4615 0.0223 -0.0045 -0.0038 0.0247 0.0070 0.0137 0.0166 7 FE1 3d2- 0.1388 0.1303 0.1376 0.0211 -0.0272 -0.0200 -0.0095 -0.0163 -0.0323 0.0546 8 FE1 3d2- 0.0002 0.0327 -0.0528 0.0431 0.2851 0.2471 0.1578 0.4088 0.7901 -0.8347 9 FE1 3d1- -0.4467 -0.4513 0.4296 0.0016 0.0124 0.0088 0.0162 0.0237 0.0469 0.0120 10 FE1 3d1- -0.1485 -0.1523 0.1347 0.0225 -0.0195 -0.0003 -0.0160 0.0079 0.0126 -0.0045 11 FE1 3d1- 0.0374 -0.0153 -0.0921 0.0940 0.1421 -0.3103 0.0548 -0.0921 -0.1635 0.7311 12 FE1 4f3- 0.0001 0.0000 -0.0001 -0.0001 -0.0002 0.0002 0.0003 -0.0003 0.0002 0.0007 13 FE1 4f2- 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0001 0.0004 0.0003 0.0006 0.0012 14 FE1 4f1- 0.0007 0.0003 -0.0009 -0.0003 -0.0003 0.0002 -0.0002 0.0002 0.0004 -0.0003 15 FE2 2py 0.0007 0.0007 -0.0004 -0.0065 0.0003 0.0006 -0.0075 0.0027 0.0049 -0.0106 16 FE2 2py 0.0051 0.0052 -0.0033 -0.0481 0.0025 0.0045 -0.0552 0.0202 0.0365 -0.0784 17 FE2 2py 0.0083 -0.0054 -0.0005 -0.0032 -0.0090 0.0033 -0.0162 0.0050 0.0073 -0.0251 18 FE2 2py 0.0002 -0.0345 -0.0269 0.0437 0.2076 0.0022 0.4850 -0.0187 -0.0204 0.6221 19 FE2 2py -0.0318 0.0304 0.0253 1.5072 0.7282 -1.2245 -1.1928 0.5537 0.9885 -1.1821 20 FE2 3d2- 0.1628 -0.1629 -0.6234 0.0198 0.0249 0.0621 0.0178 -0.0104 -0.0168 -0.0027 21 FE2 3d2- 0.0265 -0.0254 -0.1337 0.0144 0.0099 -0.0098 -0.0093 -0.0019 -0.0057 -0.0151 22 FE2 3d2- -0.0078 0.0231 -0.0151 -0.1706 -0.2077 0.0716 0.0291 -0.0137 0.0126 0.4953 23 FE2 3d1- -0.6294 0.6191 -0.1629 0.0221 0.0254 0.0074 -0.0188 -0.0092 -0.0162 0.0000 24 FE2 3d1- -0.1312 0.1178 -0.0416 -0.0173 0.0146 0.0394 0.0155 0.0068 0.0133 -0.0289 25 FE2 3d1- 0.0705 -0.0840 -0.0474 0.2892 0.0394 -0.2805 -0.0884 0.0751 0.1562 0.0979 26 FE2 4f3- 0.0001 -0.0001 -0.0001 -0.0001 0.0000 0.0003 -0.0002 0.0021 -0.0014 0.0006 27 FE2 4f2- -0.0002 0.0003 0.0006 0.0008 0.0006 0.0008 0.0017 -0.0011 -0.0015 0.0002 28 FE2 4f1- 0.0008 -0.0005 0.0002 -0.0005 0.0004 0.0010 -0.0016 0.0005 0.0010 -0.0009 29 H23 1s 0.0030 -0.0310 0.0433 0.0041 0.0132 -0.0226 -0.0388 -0.0312 -0.0587 -0.0514 30 H23 1s 0.0095 -0.0504 0.0774 -0.1793 0.1481 0.2903 0.7092 0.1954 0.3550 0.3557 31 O1 2py -0.0352 -0.0608 0.0081 -0.0359 0.0631 0.0488 -0.0106 -0.0007 0.0654 -0.1052 32 O1 2py -0.0446 -0.0657 0.0144 -0.0076 0.0284 0.0676 -0.0363 -0.0115 0.0985 -0.1713 33 O1 2py -0.0065 -0.0443 0.0298 -0.2235 0.1841 -0.2863 0.3763 -0.0689 -0.6823 1.1720 34 O1 3d2- -0.0027 -0.0026 -0.0011 -0.0016 0.0012 -0.0011 -0.0021 -0.0001 -0.0025 0.0001 35 O1 3d1- 0.0014 0.0010 0.0016 -0.0003 0.0001 0.0034 -0.0028 -0.0020 0.0008 -0.0008 36 O23 1s 0.0233 -0.0330 0.0657 -0.0466 0.0434 -0.0416 -0.0734 -0.0261 -0.0490 -0.0749 37 O23 1s -0.0358 0.0435 -0.1319 0.2062 -0.2274 0.0640 0.1011 -0.0265 -0.0339 0.2767 38 O23 2px 0.0135 0.0846 -0.0427 0.0124 -0.0208 -0.0910 -0.0308 -0.1079 -0.1122 0.0615 39 O23 2px 0.0222 0.0940 -0.0617 -0.0497 0.0703 -0.0913 0.0498 -0.1541 -0.1163 0.1114 40 O23 2px 0.0097 0.0371 -0.0290 -0.1828 0.2443 0.7828 1.0546 1.0969 1.3361 -0.1905 41 O23 2py -0.0459 0.0233 -0.0572 -0.0607 0.0989 -0.0601 -0.0793 -0.0510 -0.1530 -0.1153 42 O23 2py -0.0501 0.0307 -0.0763 -0.1245 0.1917 -0.0241 0.0070 -0.0465 -0.1834 -0.1826 43 O23 2py 0.0043 -0.0265 0.0051 -0.6609 0.7455 0.7909 2.6044 0.7084 1.7792 2.2143 44 O23 2pz 0.0584 -0.1465 -0.0994 -0.1096 -0.0375 0.0262 -0.1153 0.0220 0.0347 -0.1277 45 O23 2pz 0.0405 -0.1256 -0.1109 -0.1955 0.0292 0.0425 -0.1458 0.0391 0.0547 -0.2955 46 O23 2pz 0.0450 -0.0497 -0.1042 -0.4205 -0.7140 0.3370 0.5879 -0.5066 -0.8010 2.1856 47 O23 3d2- -0.0039 -0.0034 0.0089 0.0024 -0.0017 0.0016 0.0042 0.0005 0.0030 0.0044 48 O23 3d1- 0.0018 0.0013 0.0084 -0.0040 0.0016 0.0042 0.0020 0.0028 0.0011 -0.0038 49 O23 3d0 0.0028 0.0059 -0.0047 -0.0049 0.0020 -0.0040 -0.0055 0.0001 0.0000 -0.0016 50 O23 3d1+ -0.0005 -0.0006 0.0029 -0.0020 0.0007 -0.0016 0.0043 -0.0023 0.0030 -0.0013 51 O23 3d2+ -0.0008 -0.0009 -0.0065 -0.0032 0.0024 -0.0022 -0.0048 -0.0032 -0.0027 -0.0020 52 N12 1s 0.0050 0.0032 -0.0162 -0.0071 0.0080 -0.0093 -0.0008 -0.0019 -0.0037 -0.0016 53 N12 2px -0.0085 -0.0061 0.0476 0.0026 0.0346 -0.0248 0.0069 0.0053 0.0091 0.0745 54 N12 2px -0.0218 -0.0212 0.0840 0.0135 0.1080 -0.1440 -0.0191 -0.0825 -0.0644 0.3825 55 N12 2py -0.0235 -0.0165 0.0839 0.0146 0.0108 0.0094 0.0325 0.0187 0.0357 0.0438 56 N12 2py -0.0426 -0.0310 0.1592 -0.0109 0.2625 -0.0376 0.1977 0.0988 0.1414 0.2358 57 N12 2pz -0.0214 -0.0167 0.0663 0.0029 0.0330 0.0003 0.0326 0.0180 0.0379 -0.0678 58 N12 2pz -0.0357 -0.0186 0.1346 -0.0268 0.2379 0.0229 0.1736 0.1129 0.2033 -0.3542 59 N3 2py -0.0043 -0.0029 0.0007 0.0048 -0.0219 0.0227 0.0089 0.0030 0.0068 -0.0345 60 N3 2py -0.0022 0.0023 0.0061 -0.0118 0.0451 0.0934 0.1119 0.0509 0.1635 -0.1741 61 N45 1s -0.0185 0.0212 0.0067 -0.0363 0.0012 0.0046 -0.0087 0.0112 0.0191 -0.0531 62 N45 2px 0.0525 -0.0580 -0.0201 -0.0538 -0.0912 -0.1306 0.0745 0.3121 -0.0981 0.0237 63 N45 2px 0.0556 -0.0654 -0.0114 -0.1601 -0.2111 -0.4171 0.2265 0.9814 -0.3176 0.0223 64 N45 2py 0.0917 -0.1023 -0.0318 0.0864 -0.0192 0.0022 0.2787 -0.2368 -0.0608 -0.0483 65 N45 2py 0.1373 -0.1498 -0.0526 0.0426 -0.0781 -0.0228 0.9254 -0.7453 -0.2019 -0.0567 66 N45 2pz -0.0762 0.0815 0.0231 -0.0177 -0.0939 -0.2021 0.1843 0.0074 0.0020 -0.2458 67 N45 2pz -0.1014 0.1148 0.0491 -0.0467 -0.1855 -0.4436 0.6336 0.0576 0.0562 -1.1956 68 N6 2py 0.0002 -0.0007 0.0017 0.0887 0.0767 0.1275 0.0751 0.1011 -0.1952 -0.0410 69 N6 2py 0.0194 -0.0168 -0.0159 0.1589 0.1707 0.3981 0.2684 0.3232 -0.6067 -0.0326 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0056 0.0434 0.0469 0.0769 0.0921 0.1013 0.1219 0.2097 0.2224 0.2582 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0002 0.0008 -0.0003 -0.0012 -0.0022 -0.0015 0.0022 -0.0133 0.0022 0.0029 2 FE1 2py 0.0018 0.0055 -0.0024 -0.0086 -0.0156 -0.0110 0.0159 -0.0967 0.0159 0.0206 3 FE1 2py -0.0111 0.0094 -0.0224 -0.0035 -0.0194 -0.0102 0.0036 -0.0816 0.0163 0.0623 4 FE1 2py 0.2620 -0.1930 0.4633 0.2387 0.4158 0.3361 0.1187 0.9449 -0.8108 -1.9286 5 FE1 2py 0.4683 -0.4333 1.7360 -0.7410 0.6645 0.0432 0.5627 -0.2780 -0.5535 1.1718 6 FE1 3d2- -0.0263 -0.0143 0.0027 0.0398 -0.0137 0.0084 0.0058 -0.0432 -0.0089 0.0667 7 FE1 3d2- -0.0307 -0.0150 -0.0036 0.0450 -0.0215 0.0004 -0.0079 0.0461 -0.0268 0.0847 8 FE1 3d2- -0.0012 0.1744 -0.1011 -0.6491 0.0931 -0.1900 -0.0808 -0.0139 0.2211 -0.7167 9 FE1 3d1- 0.0340 0.0053 0.0146 -0.0281 -0.0231 -0.0270 0.0374 -0.0236 0.0030 0.0958 10 FE1 3d1- 0.0251 0.0152 -0.0080 -0.0423 -0.0191 -0.0334 -0.0213 0.0463 0.0134 0.0536 11 FE1 3d1- -0.2064 -0.2123 0.2226 0.5305 0.1052 0.3346 0.3287 0.6516 -0.1862 0.2187 12 FE1 4f3- 0.0003 -0.0003 0.0007 -0.0006 -0.0005 0.0022 0.0007 -0.0003 -0.0007 0.0000 13 FE1 4f2- 0.0022 0.0001 0.0010 0.0004 -0.0008 -0.0008 0.0003 -0.0005 -0.0026 0.0021 14 FE1 4f1- -0.0009 -0.0003 0.0000 0.0005 -0.0014 -0.0007 0.0007 0.0018 -0.0003 0.0016 15 FE2 2py 0.0149 0.0018 -0.0027 0.0141 -0.0045 0.0048 0.0064 -0.0021 -0.0142 -0.0051 16 FE2 2py 0.1104 0.0136 -0.0197 0.1047 -0.0331 0.0359 0.0473 -0.0156 -0.1057 -0.0378 17 FE2 2py 0.0576 0.0012 -0.0034 0.0552 -0.0205 0.0123 0.0260 0.0008 -0.0429 -0.0031 18 FE2 2py -1.2633 0.0311 -0.1511 -1.2882 0.1283 -0.5482 -0.5635 -0.0699 0.8814 -0.0389 19 FE2 2py -0.1042 0.2774 -0.7238 -0.1634 -0.0010 -0.0157 -0.3334 0.7225 1.3725 0.2400 20 FE2 3d2- 0.0136 0.0017 -0.0176 0.0090 0.0252 0.0094 -0.1039 -0.0355 0.0156 0.0430 21 FE2 3d2- -0.0093 0.0035 -0.0203 -0.0125 0.0103 -0.0071 -0.0686 0.0234 -0.0068 0.0029 22 FE2 3d2- -0.1253 -0.1944 0.7890 -0.0868 -0.1974 0.0460 2.3480 0.4180 -0.4700 -0.5873 23 FE2 3d1- -0.0007 0.0009 0.0005 -0.0130 0.0083 -0.0056 -0.0403 -0.0455 -0.0716 -0.0178 24 FE2 3d1- 0.0465 0.0073 -0.0376 0.0590 -0.0309 0.0017 -0.0272 -0.0288 -0.0330 0.0014 25 FE2 3d1- -0.3464 -0.0428 0.3189 -0.2878 0.1821 0.1827 1.1327 0.7766 1.8012 0.2216 26 FE2 4f3- -0.0001 -0.0002 0.0007 0.0002 0.0005 0.0001 0.0005 0.0001 -0.0003 0.0002 27 FE2 4f2- -0.0005 -0.0003 0.0007 -0.0007 0.0005 -0.0001 0.0008 0.0002 0.0023 -0.0004 28 FE2 4f1- 0.0006 0.0005 -0.0012 0.0004 -0.0018 -0.0009 0.0008 0.0012 -0.0015 0.0002 29 H23 1s -0.0066 -0.0005 0.0075 0.0060 0.0759 0.0577 -0.0129 -0.1692 0.0746 -0.2032 30 H23 1s 0.1362 0.0532 -0.0385 0.1909 0.2030 0.3125 -0.0216 -2.4824 0.7670 -3.4102 31 O1 2py -0.0199 0.0557 0.0744 -0.0244 0.0172 0.0379 -0.0414 -0.0638 -0.0788 0.0589 32 O1 2py -0.0496 0.1459 0.1577 -0.0672 0.0291 0.1229 -0.0986 -0.0603 -0.1373 0.1789 33 O1 2py 0.3029 -0.8575 -1.3381 1.5500 -0.2647 -0.8088 -0.8280 -0.6339 -0.2369 -0.0275 34 O1 3d2- 0.0050 -0.0044 -0.0042 0.0069 -0.0020 -0.0038 -0.0032 -0.0127 -0.0078 0.0019 35 O1 3d1- 0.0053 0.0004 -0.0031 -0.0021 0.0010 0.0048 -0.0086 0.0026 -0.0068 -0.0027 36 O23 1s 0.0479 -0.0025 0.0438 0.0063 0.0010 0.0083 0.0230 -0.1234 -0.0506 -0.0575 37 O23 1s -0.1994 -0.0689 0.0538 -0.1641 0.1356 -0.0494 -0.2583 1.1960 0.5461 0.6793 38 O23 2px -0.0496 0.1414 0.0304 -0.0059 -0.0006 0.0861 0.0148 -0.0313 0.1348 -0.2146 39 O23 2px -0.1039 0.3507 0.1298 -0.0396 -0.0226 0.2715 0.0476 -0.1980 0.3069 -0.7194 40 O23 2px 0.3279 -1.6428 -0.3307 -0.4204 1.0338 -1.5657 1.2687 -0.6304 0.1144 -2.2306 41 O23 2py -0.0365 -0.0869 0.0258 -0.0509 0.1464 0.0312 -0.0096 -0.1850 0.0923 -0.2659 42 O23 2py -0.0415 -0.2238 0.0841 -0.0931 0.4068 0.0871 0.0100 -0.4641 0.3004 -0.9110 43 O23 2py -0.0422 1.2204 -0.8142 1.0654 -1.8056 0.6327 -0.3210 -2.3558 -0.6098 -3.7338 44 O23 2pz -0.0011 0.0629 -0.1720 0.0415 -0.0899 -0.0209 0.0592 0.0708 -0.1089 -0.1286 45 O23 2pz 0.0690 0.1486 -0.3947 0.0842 -0.2680 -0.1090 0.0619 0.1193 -0.3196 -0.3945 46 O23 2pz 0.8965 -1.3109 3.0286 2.0109 1.7267 1.9835 2.2525 0.4148 -2.3870 0.2911 47 O23 3d2- 0.0008 0.0056 -0.0007 0.0038 0.0011 0.0085 0.0001 -0.0154 0.0086 -0.0147 48 O23 3d1- -0.0038 0.0049 -0.0076 -0.0062 -0.0034 -0.0102 -0.0001 -0.0042 0.0074 -0.0020 49 O23 3d0 0.0078 0.0015 0.0031 -0.0005 -0.0075 -0.0036 0.0138 0.0040 -0.0063 -0.0005 50 O23 3d1+ -0.0075 -0.0026 -0.0025 -0.0072 -0.0105 0.0001 0.0088 -0.0054 0.0114 0.0021 51 O23 3d2+ 0.0021 0.0092 0.0029 0.0034 -0.0106 0.0040 -0.0064 -0.0058 -0.0151 0.0112 52 N12 1s 0.0102 0.0025 0.0084 -0.0153 -0.0035 -0.0089 0.0306 -0.0787 0.0071 0.0651 53 N12 2px 0.1605 -0.1056 -0.0589 -0.2367 -0.1229 0.1590 -0.0194 -0.0018 0.0306 0.0091 54 N12 2px 0.4398 -0.2398 -0.1090 -0.7793 -0.5281 0.6980 -0.1687 0.5772 -0.0192 -0.3463 55 N12 2py -0.0475 0.1546 -0.1605 0.0617 0.2390 -0.0039 0.1040 -0.0094 -0.0269 0.0469 56 N12 2py -0.0802 0.3728 -0.4393 0.3305 0.9954 0.0138 0.3269 0.7066 -0.3997 -0.5024 57 N12 2pz -0.1370 -0.0986 0.1171 0.1576 -0.1856 -0.0567 -0.0752 -0.0685 0.0985 0.0069 58 N12 2pz -0.3281 -0.2252 0.1544 0.5379 -0.7956 -0.3259 -0.7478 0.2766 0.2289 -0.9138 59 N3 2py -0.1160 -0.0968 -0.1129 0.0265 -0.0023 0.2138 0.0424 -0.0053 -0.0493 0.0208 60 N3 2py -0.3279 -0.2342 -0.2942 0.0546 0.0190 0.8685 0.1804 -0.1519 -0.2318 0.0732 61 N45 1s 0.0481 0.0118 -0.0184 0.0364 0.0087 0.0292 -0.0083 0.0295 0.0944 0.0254 62 N45 2px -0.0495 0.0525 0.0572 -0.0385 0.0312 0.0740 -0.1190 -0.0266 0.0238 0.0223 63 N45 2px -0.2958 0.2457 -0.0033 -0.3313 0.1569 0.1017 -1.2186 -0.3494 -0.4158 0.0762 64 N45 2py 0.0050 -0.0266 -0.0239 -0.0331 0.0026 -0.0559 0.0215 -0.0042 0.0542 0.0218 65 N45 2py -0.2294 -0.0998 -0.1064 -0.4321 -0.0598 -0.4150 0.0842 -0.0920 -0.5089 -0.2013 66 N45 2pz 0.0723 0.0377 -0.0470 -0.0403 -0.0107 -0.0215 -0.0135 0.0335 -0.1638 -0.0267 67 N45 2pz 0.6422 0.2177 -0.4394 0.2301 -0.0531 0.0475 -0.6264 -0.0428 -0.1699 0.1101 68 N6 2py 0.0178 0.0611 0.0009 -0.0072 -0.0794 0.0115 0.0957 0.0233 -0.0030 0.0005 69 N6 2py 0.0320 0.2004 0.1748 -0.0211 -0.3710 0.0703 1.0366 0.2614 0.0810 -0.1476 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2992 0.4048 0.6680 0.7851 0.8562 0.9325 1.0681 1.1757 1.1859 1.1882 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0035 -0.0139 0.0018 -0.0026 0.0213 0.0016 0.0004 0.0091 0.0030 0.0056 2 FE1 2py -0.0252 -0.1015 0.0131 -0.0198 0.1595 0.0120 0.0032 0.0693 0.0228 0.0428 3 FE1 2py -0.0322 -0.1686 -0.0065 0.0222 -0.0715 -0.0048 -0.0035 -0.0407 -0.0119 -0.0228 4 FE1 2py 0.5405 2.7688 0.3502 -0.2145 -0.0995 0.2039 0.1694 0.1202 0.5530 1.0314 5 FE1 2py 0.1191 0.8617 -0.2447 0.2809 -0.7827 -0.0344 0.3212 0.0636 -0.1855 -0.3534 6 FE1 3d2- -0.0737 -0.0109 -0.0248 -0.0140 -0.0105 -0.0997 0.4580 -0.0275 0.0860 0.1608 7 FE1 3d2- -0.1377 -0.0141 0.0618 -0.0410 0.2275 0.1716 -1.0541 0.0132 -0.2456 -0.4603 8 FE1 3d2- 3.1721 -1.9816 0.1874 -0.2207 -0.3006 -0.2163 1.3913 -0.4427 -0.0311 -0.0668 9 FE1 3d1- 0.0663 -0.0356 -0.0028 0.1173 -0.0965 0.1092 -0.3350 0.1070 0.0822 0.1542 10 FE1 3d1- 0.1113 -0.0406 0.0301 -0.2878 0.4394 -0.2201 0.6178 -0.3090 -0.2618 -0.4887 11 FE1 3d1- -2.8427 -1.8124 -0.1588 0.1596 -0.8189 0.2923 -0.8339 0.5220 -0.0957 -0.1758 12 FE1 4f3- -0.0008 -0.0004 0.0000 0.0000 -0.0006 0.0003 -0.0002 0.0004 -0.0011 0.0008 13 FE1 4f2- 0.0001 -0.0072 0.0003 -0.0015 -0.0002 -0.0008 -0.0007 -0.0021 -0.0006 -0.0013 14 FE1 4f1- -0.0010 -0.0012 0.0020 0.0024 -0.0008 0.0036 0.0009 0.0000 0.0001 0.0002 15 FE2 2py -0.0009 0.0100 -0.0160 0.0031 0.0030 0.0114 -0.0003 0.0058 0.0027 0.0047 16 FE2 2py -0.0064 0.0747 -0.1212 0.0239 0.0229 0.0874 -0.0025 0.0448 0.0210 0.0364 17 FE2 2py 0.0060 0.0356 0.0911 -0.0182 -0.0172 -0.0535 -0.0073 -0.0333 -0.0168 -0.0295 18 FE2 2py -0.2844 -1.6246 -0.5540 0.1500 -0.0591 -0.0975 0.0768 -0.0216 0.0403 0.0845 19 FE2 2py 0.0040 -0.5741 0.4600 -0.4230 0.0688 -0.3441 0.0398 -0.2381 -0.1579 -0.2751 20 FE2 3d2- 0.0008 0.0234 0.0564 -0.4254 -0.1362 0.2932 0.0372 0.0766 0.0016 0.0023 21 FE2 3d2- 0.0227 -0.0256 -0.2659 1.0111 0.3716 -0.6507 -0.0936 -0.1876 -0.0027 -0.0038 22 FE2 3d2- -0.9723 -0.1911 0.3042 -1.0488 -0.6939 0.4710 -0.0120 0.8132 0.0301 0.0479 23 FE2 3d1- 0.0089 -0.0316 -0.2369 -0.2705 -0.0841 -0.3462 -0.1449 0.0605 0.0129 0.0249 24 FE2 3d1- 0.0059 0.0606 0.7392 0.6037 0.1381 0.7380 0.3472 -0.1683 -0.0305 -0.0594 25 FE2 3d1- -1.1836 -1.4835 -1.0201 -0.6676 -0.2853 -0.2740 -0.2559 0.6349 -0.0183 -0.0329 26 FE2 4f3- -0.0004 0.0000 -0.0004 0.0000 -0.0002 0.0000 -0.0002 0.0004 0.0029 -0.0017 27 FE2 4f2- 0.0016 -0.0009 -0.0030 0.0008 -0.0003 -0.0010 0.0003 0.0030 0.0011 0.0025 28 FE2 4f1- 0.0017 0.0027 0.0025 0.0001 -0.0008 0.0015 -0.0020 0.0020 -0.0009 -0.0016 29 H23 1s -0.0692 0.0595 -0.1498 -0.0608 0.2404 -0.1135 0.0242 0.1168 -0.6093 -1.1338 30 H23 1s -0.8006 0.4818 0.0761 0.3049 -0.1954 0.4881 -0.3170 0.1507 1.6897 3.1607 31 O1 2py -0.1172 0.0015 -0.0151 -0.1468 0.1548 -0.0344 0.0415 -0.0226 0.0866 0.0307 32 O1 2py -0.4054 -0.0518 0.0648 0.1493 -0.1319 -0.0013 0.0565 -0.0261 -0.1136 -0.0799 33 O1 2py -0.7686 0.4445 -0.1659 0.5024 0.6617 0.1535 -0.7250 0.0228 0.0215 0.2152 34 O1 3d2- -0.0085 -0.0166 -0.0047 -0.0284 0.0130 -0.0182 0.0735 -0.0089 -0.0042 0.0046 35 O1 3d1- 0.0030 0.0008 -0.0114 -0.0122 -0.0355 0.0060 -0.0331 -0.0095 -0.0175 -0.0156 36 O23 1s -0.0317 -0.0917 -0.0063 -0.0268 0.0623 -0.1654 -0.0770 -0.0054 -0.0691 -0.1261 37 O23 1s 0.0786 2.0591 -0.4645 0.0112 0.1673 -0.2583 -0.0086 0.1536 0.0591 0.1174 38 O23 2px 0.0932 0.0122 0.0682 0.1655 -0.1553 0.1481 -0.0510 -0.0336 -0.0818 -0.3601 39 O23 2px 0.3931 0.3453 -0.0922 -0.0571 -0.0322 0.0284 0.0599 0.2224 0.3140 0.7874 40 O23 2px 0.6403 -1.0326 0.2916 -0.4910 -0.4731 0.2661 0.6235 0.0538 0.3786 1.0188 41 O23 2py -0.0679 0.0029 0.0872 -0.0094 0.0325 0.1853 0.0039 -0.0911 -0.2694 -0.3763 42 O23 2py -0.1308 0.4928 -0.0337 0.1969 -0.3108 0.0463 0.2065 0.3194 0.6106 1.0186 43 O23 2py -0.4376 -0.8089 0.2015 0.1784 0.5026 0.7851 -0.3649 0.1267 1.1455 1.9642 44 O23 2pz -0.0773 0.1848 -0.0765 0.0135 -0.1535 -0.3699 -0.0148 -0.0964 -0.0133 -0.0249 45 O23 2pz -0.1838 0.7380 0.0728 0.0037 -0.0804 0.1317 0.2001 0.2036 0.2513 0.4708 46 O23 2pz -2.2149 0.6128 -0.2050 -0.0915 -1.0218 0.6726 -0.9003 0.8544 -0.1448 -0.2929 47 O23 3d2- -0.0018 0.0172 -0.0414 -0.0274 0.0317 -0.0476 0.0454 0.0276 -0.0587 -0.1218 48 O23 3d1- -0.0038 0.0044 0.0390 0.0121 -0.0039 0.0912 -0.0236 0.0072 0.0027 -0.0115 49 O23 3d0 0.0225 -0.0110 -0.0068 0.0152 0.0018 -0.0266 -0.0989 0.0141 0.0517 0.0962 50 O23 3d1+ -0.0055 0.0017 0.0358 0.0210 0.0385 0.0458 0.0244 0.0149 -0.0023 0.0251 51 O23 3d2+ -0.0088 -0.0282 0.0188 -0.0164 -0.0032 0.0071 0.0576 -0.0265 0.0463 0.0654 52 N12 1s 0.0184 0.0817 0.0142 -0.0348 0.1519 -0.0050 -0.0258 -0.0012 0.0049 0.0095 53 N12 2px -0.0831 0.0280 -0.0562 0.1247 -0.4994 0.0112 -0.0258 0.0976 0.0550 -0.1719 54 N12 2px -1.4123 0.5327 0.0854 -0.1836 0.4781 0.0432 -0.3428 0.0895 0.0665 0.2165 55 N12 2py -0.0053 0.0499 -0.0666 0.1374 -0.6542 0.0185 0.1022 -0.0288 -0.1200 -0.0747 56 N12 2py -0.0095 -0.0712 0.2691 -0.4942 1.1012 0.0223 -0.2163 -0.0087 0.0091 -0.0293 57 N12 2pz 0.0594 0.0806 -0.1342 0.1635 -0.5472 -0.0411 0.1820 -0.1439 -0.0885 -0.1576 58 N12 2pz 1.2650 0.5813 0.1538 -0.3084 1.0352 -0.0708 0.0164 -0.1180 0.1359 0.2505 59 N3 2py 0.0713 0.0049 0.0161 -0.0375 0.1037 0.0007 0.0663 -0.0940 0.0743 0.0031 60 N3 2py 1.2296 -0.4855 0.0638 -0.0879 0.1411 -0.0251 0.1932 -0.0883 -0.1058 -0.1669 61 N45 1s -0.0191 -0.0333 -0.1448 0.0183 0.0289 0.0430 0.0044 0.0123 0.0049 0.0065 62 N45 2px 0.0425 0.0348 0.4625 0.0253 -0.0537 -0.3458 0.0504 0.7216 -0.8543 0.4501 63 N45 2px 0.5179 0.1297 -0.5544 0.4162 0.2547 0.0338 -0.0149 -0.7455 0.6744 -0.2808 64 N45 2py 0.0135 -0.0230 0.5286 -0.0896 -0.1258 -0.4314 -0.0033 0.0970 0.3126 -0.5833 65 N45 2py 0.0777 -0.1862 -1.2750 0.2669 0.2152 0.1744 -0.0253 0.0224 -0.1549 0.5792 66 N45 2pz 0.0100 -0.0208 -0.5151 0.1738 0.1097 0.3677 0.2788 0.7678 -0.1552 -0.2747 67 N45 2pz 0.4771 0.4997 1.0989 -0.0318 -0.0317 -0.1583 -0.0181 -0.8271 0.0714 0.1236 68 N6 2py -0.0318 -0.0367 -0.1319 -0.0646 -0.0182 0.0834 -0.0484 -0.5635 -0.5866 0.1215 69 N6 2py -0.4127 -0.1981 -0.1557 -0.2267 -0.1128 0.0589 0.0020 0.6459 0.4506 -0.0727 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2250 1.2720 1.2753 1.3237 1.3483 1.3551 1.3735 1.4805 1.5206 2.1295 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0044 -0.0113 -0.0319 -0.0031 -0.0081 -0.0064 0.0161 0.0099 0.0343 -0.0415 2 FE1 2py -0.0333 -0.0865 -0.2439 -0.0239 -0.0616 -0.0486 0.1235 0.0760 0.2650 -0.3277 3 FE1 2py 0.0287 0.0668 0.1885 0.0259 0.0415 0.0324 -0.0730 -0.1070 -0.1601 0.4054 4 FE1 2py -0.7348 -0.4653 -1.3296 -0.1843 -0.1681 -0.1590 0.2447 -0.3786 -0.1623 -1.0081 5 FE1 2py 0.1960 -0.0485 -0.1896 -0.3276 -0.2891 -0.1626 -0.0088 0.3239 0.1306 -0.2269 6 FE1 3d2- -0.0533 -0.0560 -0.1496 0.0502 -0.0790 -0.0297 0.0441 0.1716 -0.2238 -0.0094 7 FE1 3d2- 0.1962 0.2476 0.6901 -0.0262 0.3275 0.1618 -0.2150 -0.3423 0.4189 0.0867 8 FE1 3d2- 0.3339 -0.3486 -0.8203 0.5629 0.6323 0.3272 0.1946 0.8274 0.3940 0.3301 9 FE1 3d1- -0.1493 -0.0673 -0.1940 -0.0762 -0.0836 -0.0612 0.0832 0.2495 -0.2141 -0.0238 10 FE1 3d1- 0.4429 0.2889 0.8235 0.2670 0.2003 0.1813 -0.3010 -0.6188 0.2936 0.1473 11 FE1 3d1- -0.0147 0.2080 0.5272 -0.5977 -0.2938 -0.2873 0.2982 0.3017 -0.1058 0.1650 12 FE1 4f3- 0.0000 0.0126 -0.0042 -0.0003 0.0000 0.0012 0.0008 0.0003 0.0000 -0.0005 13 FE1 4f2- 0.0020 0.0028 0.0087 -0.0019 0.0098 0.0042 -0.0071 -0.0068 -0.0008 0.0086 14 FE1 4f1- 0.0003 0.0007 0.0020 -0.0006 0.0005 0.0010 -0.0057 -0.0090 -0.0092 0.0004 15 FE2 2py 0.0011 -0.0051 -0.0154 0.0062 -0.0070 -0.0037 0.0146 -0.0031 0.0212 0.1349 16 FE2 2py 0.0083 -0.0395 -0.1198 0.0487 -0.0543 -0.0291 0.1137 -0.0243 0.1663 1.0883 17 FE2 2py -0.0065 0.0311 0.0931 -0.0543 0.0374 0.0209 -0.1145 -0.0244 -0.2142 -1.3464 18 FE2 2py 0.0909 0.1327 0.4092 -0.0065 0.1157 0.0522 -0.0153 0.5550 0.4931 1.2433 19 FE2 2py -0.3048 -0.0426 -0.1264 0.1131 -0.1491 -0.0483 0.0641 -0.0780 -0.0589 0.3835 20 FE2 3d2- 0.0144 0.0046 0.0110 0.0032 -0.0363 -0.0226 0.0555 0.0672 0.0281 0.0007 21 FE2 3d2- -0.0122 0.0080 0.0263 -0.0008 0.0985 0.0716 -0.1991 -0.2213 -0.1390 0.0074 22 FE2 3d2- 0.0458 -0.0352 -0.0993 -0.4798 0.0138 -0.1676 0.3828 0.0143 0.0570 -0.3163 23 FE2 3d1- -0.0198 0.0093 0.0214 -0.0224 -0.0520 -0.0204 -0.0262 -0.0623 -0.1063 0.0030 24 FE2 3d1- 0.0227 -0.0401 -0.1020 0.0824 0.1209 0.0423 0.1329 0.2419 0.4082 -0.0106 25 FE2 3d1- 0.1215 0.1954 0.5611 -0.3102 0.0686 -0.0367 0.0052 0.3244 0.0854 0.5685 26 FE2 4f3- -0.0001 0.0041 -0.0012 0.0001 0.0003 -0.0006 0.0001 0.0003 0.0000 -0.0002 27 FE2 4f2- 0.0032 0.0005 0.0018 0.0025 -0.0031 -0.0012 0.0035 0.0108 0.0096 0.0037 28 FE2 4f1- -0.0024 -0.0002 -0.0008 -0.0015 -0.0019 -0.0006 -0.0028 -0.0055 -0.0145 -0.0060 29 H23 1s 0.3942 -0.3466 -1.0144 -0.2234 -0.2432 -0.1801 0.3252 0.4000 0.0924 0.0280 30 H23 1s -1.5245 0.2710 0.8246 0.2747 0.2227 0.1517 -0.2202 -0.9805 1.1800 -0.4969 31 O1 2py -0.0818 -0.6347 -0.0181 -0.1690 0.6049 0.3341 -0.1727 0.1399 -0.0175 0.0464 32 O1 2py 0.1399 0.8936 0.1454 0.2325 -0.9681 -0.5141 0.2622 -0.2665 -0.0570 -0.0895 33 O1 2py -0.1851 -0.3711 0.6523 0.1092 0.2900 0.0962 -0.5124 -0.3344 -0.2104 -0.1041 34 O1 3d2- 0.0167 0.0158 0.0169 0.0310 -0.0459 -0.0216 0.0049 -0.0343 0.0003 -0.2024 35 O1 3d1- 0.0020 0.0069 0.0043 -0.0402 0.0196 0.0297 -0.0022 -0.0332 0.0224 -0.1813 36 O23 1s 0.1173 0.0391 0.0839 -0.0217 -0.1399 -0.0382 -0.0858 0.0898 0.0192 0.3896 37 O23 1s -0.2436 -0.2489 -0.7710 -0.2535 -0.4440 -0.1971 -0.1085 0.4042 -0.7949 0.4224 38 O23 2px 0.1697 -0.7992 0.6622 0.0366 -0.6405 -0.0527 0.0398 0.0171 -0.5624 0.0040 39 O23 2px -0.5145 0.7800 -1.6640 -0.1555 0.8632 0.0175 0.1432 0.3162 0.8877 -0.0798 40 O23 2px -0.1923 -0.9569 0.3251 0.1182 0.1200 -0.2032 0.2259 0.0394 0.4301 -0.0901 41 O23 2py 0.1505 0.5766 -0.0562 -0.1075 0.3935 0.0848 -0.3722 0.3252 -1.0164 0.0956 42 O23 2py -0.6370 -1.1583 -1.0369 -0.0283 -0.8333 -0.3348 0.9010 -0.0068 1.4358 -0.3076 43 O23 2py -0.7033 0.8189 0.7159 0.3423 0.6313 0.5071 -0.4963 -0.6014 0.2932 -0.3857 44 O23 2pz 0.1064 0.1692 0.4977 0.2809 0.0578 0.0645 0.1500 1.2042 0.3522 0.0308 45 O23 2pz -0.3964 -0.4320 -1.2667 -0.5453 -0.3448 -0.2458 -0.1142 -1.8452 -0.9674 -0.3949 46 O23 2pz -0.1679 0.2644 0.6903 -0.2399 -0.0495 -0.2281 0.8591 0.7256 0.0558 -1.2319 47 O23 3d2- 0.0428 -0.0696 -0.1725 -0.0202 -0.0490 -0.0225 0.0630 0.0257 0.0819 -0.3457 48 O23 3d1- 0.0046 -0.0043 0.0032 -0.0140 0.0349 -0.0207 0.0167 0.1255 0.1785 -0.3129 49 O23 3d0 -0.0455 0.0246 0.0752 -0.0040 0.0450 0.0256 -0.0585 -0.0389 -0.0682 -0.2546 50 O23 3d1+ 0.0001 0.0046 -0.0078 0.0209 -0.0337 0.0401 0.0296 0.1080 0.0758 0.0226 51 O23 3d2+ -0.0061 0.0299 0.1289 0.0412 -0.0354 0.0139 -0.0250 -0.0547 -0.0461 -0.0310 52 N12 1s -0.0037 0.0143 0.0384 0.0307 -0.0201 -0.0031 0.0064 -0.0084 -0.0174 0.0010 53 N12 2px 0.1764 -0.2323 -0.1408 0.8281 0.5123 -0.6618 -0.2243 -0.1373 0.0293 -0.0417 54 N12 2px -0.2125 0.3210 0.3523 -0.7137 -0.6457 0.4068 0.1741 -0.3140 -0.1426 -0.0238 55 N12 2py 0.0712 0.0287 -0.2020 -0.1844 -0.3290 0.6110 -0.7261 0.0099 0.3143 0.0062 56 N12 2py 0.0454 0.0875 0.5308 0.3600 0.3107 -0.4397 0.6713 -0.3116 -0.2234 -0.0588 57 N12 2pz -0.0055 0.0943 0.2657 -0.6750 0.4257 -0.1369 0.7488 -0.1721 0.0189 -0.0044 58 N12 2pz -0.0542 -0.1020 -0.2557 0.7641 -0.0707 0.2766 -0.7280 -0.0919 0.0988 -0.0745 59 N3 2py -0.1074 -0.0373 0.1010 -0.4935 -0.0508 -0.6494 -0.4739 0.1403 0.1463 0.0404 60 N3 2py 0.1974 0.0214 -0.1222 0.5497 0.2786 0.6216 0.4223 0.1038 -0.0006 -0.0110 61 N45 1s 0.0182 0.0088 0.0248 0.0015 0.0038 0.0041 -0.0109 0.0053 -0.0018 -0.0011 62 N45 2px 0.1024 -0.0940 0.0943 -0.1013 0.0766 -0.0941 -0.0407 -0.0291 -0.0185 0.0586 63 N45 2px -0.0372 0.1490 -0.0202 0.2612 -0.1002 0.1511 -0.0773 0.0453 -0.0126 0.0497 64 N45 2py -0.8297 0.0724 -0.0128 0.0889 -0.0384 0.0610 0.0141 -0.0615 -0.0002 0.0971 65 N45 2py 0.8626 -0.0442 0.1472 -0.1381 0.0784 -0.0386 -0.1411 0.0009 -0.1225 -0.1089 66 N45 2pz -0.6371 0.0992 0.2790 0.0735 0.0557 0.0461 -0.0644 0.0483 0.0701 -0.0629 67 N45 2pz 0.4045 -0.1824 -0.5315 0.0660 -0.1846 -0.0760 0.1117 -0.1947 -0.1318 -0.1589 68 N6 2py -0.4791 -0.0796 -0.0235 0.1696 -0.0236 -0.0461 0.0107 -0.0057 0.0181 -0.0014 69 N6 2py 0.4428 0.0906 0.0094 -0.3323 0.0614 0.0214 0.0317 -0.0387 -0.0535 -0.0994 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.1776 2.2411 2.2923 2.3385 2.3759 2.5026 2.6791 2.7993 3.4218 4.8743 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0578 -0.0014 -0.0004 0.0486 -0.0364 0.0140 0.0042 -0.0955 -0.0843 0.0000 2 FE1 2py -0.4571 -0.0109 -0.0034 0.3879 -0.2907 0.1128 0.0339 -0.7766 -0.7058 0.0004 3 FE1 2py 0.6006 0.0139 0.0043 -0.4893 0.3714 -0.1058 -0.0515 1.0355 0.8676 -0.0008 4 FE1 2py -0.1671 -0.0169 -0.0152 1.0438 -0.6032 -0.2378 1.2870 -1.1731 1.6117 0.0019 5 FE1 2py -0.1091 -0.0036 -0.0027 0.2010 -0.0987 -0.0377 0.2675 -0.1959 0.1215 0.0035 6 FE1 3d2- -0.0299 -0.0019 0.0012 0.0319 -0.0634 0.0915 0.0086 0.0773 0.0288 -0.0001 7 FE1 3d2- 0.0604 0.0072 -0.0015 -0.2250 0.2486 -0.2754 -0.1810 -0.3014 -0.5386 0.0003 8 FE1 3d2- 0.1201 0.0072 0.0068 -0.4659 0.2132 -0.2478 -0.2878 0.7990 -0.4570 -0.0036 9 FE1 3d1- 0.0085 0.0013 0.0010 -0.0611 -0.0015 -0.0668 -0.0137 -0.0427 0.0834 0.0002 10 FE1 3d1- -0.0854 -0.0029 -0.0007 0.0610 0.0154 0.1965 -0.1249 0.0949 -0.7740 -0.0006 11 FE1 3d1- -0.1002 0.0055 0.0048 -0.4122 0.2872 0.1662 -0.6757 0.4362 -0.4309 0.0026 12 FE1 4f3- 0.0002 -0.0267 0.0148 -0.0001 0.0005 -0.0003 -0.0005 0.0002 -0.0005 0.0037 13 FE1 4f2- 0.0067 0.0005 0.0001 -0.0239 0.0231 -0.0169 0.0056 -0.0089 -0.1293 0.0000 14 FE1 4f1- -0.0158 -0.0003 -0.0001 0.0076 -0.0019 0.0050 0.0191 0.0135 -0.0161 0.0000 15 FE2 2py -0.0679 0.0001 0.0017 -0.0413 -0.0051 0.0239 -0.0035 -0.0115 -0.0043 0.0000 16 FE2 2py -0.5494 0.0004 0.0139 -0.3366 -0.0422 0.1954 -0.0288 -0.0953 -0.0374 -0.0001 17 FE2 2py 0.6475 -0.0011 -0.0176 0.4429 0.0273 -0.2830 0.0221 0.1437 0.0374 0.0002 18 FE2 2py -0.1639 0.0094 0.0184 -0.7309 0.3145 0.4611 -0.1782 0.1129 -0.1441 -0.0011 19 FE2 2py -0.0180 0.0022 0.0050 -0.1832 0.0705 0.1244 0.0313 0.0475 -0.0235 -0.0034 20 FE2 3d2- 0.0365 0.0004 -0.0010 0.0136 0.0505 0.0362 0.0178 -0.0098 0.0085 0.0000 21 FE2 3d2- -0.1411 -0.0020 0.0020 -0.0028 -0.1463 -0.1023 -0.0668 0.0098 -0.0465 -0.0002 22 FE2 3d2- 0.1202 0.0036 0.0038 -0.2080 -0.0472 -0.0756 -0.0837 0.1682 -0.0521 0.0035 23 FE2 3d1- -0.0818 -0.0019 0.0001 0.0402 -0.0825 -0.0699 -0.0308 0.0378 -0.0292 0.0001 24 FE2 3d1- 0.3013 0.0064 -0.0014 -0.1155 0.2893 0.1980 0.1032 -0.0477 0.1047 -0.0005 25 FE2 3d1- -0.0911 0.0056 0.0156 -0.5259 -0.0200 0.1977 -0.1458 0.0876 -0.1379 0.0003 26 FE2 4f3- -0.0001 -0.0008 -0.0006 0.0000 -0.0001 0.0000 0.0001 -0.0002 0.0000 -1.0000 27 FE2 4f2- 0.0097 0.0001 0.0000 -0.0010 0.0055 0.0078 0.0119 -0.0056 0.0253 -0.0049 28 FE2 4f1- -0.0120 -0.0002 0.0000 0.0048 -0.0089 -0.0086 -0.0108 -0.0045 -0.0174 -0.0109 29 H23 1s 0.3657 0.0080 0.0025 -0.2240 0.2033 -0.1633 1.0267 0.7301 -0.4988 -0.0001 30 H23 1s 0.2588 0.0058 -0.0033 -0.2334 0.1577 -0.3238 -0.7503 0.4326 0.3226 -0.0015 31 O1 2py 0.0080 0.0106 0.0026 -0.0379 0.0071 -0.0525 0.0423 -0.0622 0.0626 -0.0038 32 O1 2py -0.0420 -0.0013 -0.0051 0.0861 -0.0036 0.1773 -0.1696 0.2353 -0.2286 0.0068 33 O1 2py 0.1031 -0.1232 0.0269 0.1902 -0.0050 0.0202 -0.1660 -0.1455 0.0074 -0.0020 34 O1 3d2- -0.2019 0.5841 0.0531 -0.5108 0.1561 -0.3680 0.2087 -0.3435 0.1979 -0.0004 35 O1 3d1- 0.0739 -0.0421 0.5951 -0.4264 -0.4660 0.4686 0.0174 0.0515 0.0085 -0.0003 36 O23 1s 0.3783 -0.0099 -0.0079 0.9532 -0.3800 0.6950 1.3914 -1.4049 2.1513 0.0002 37 O23 1s 0.1230 -0.0253 -0.0101 1.7971 -1.0378 1.1109 2.7472 -2.9611 4.2780 0.0013 38 O23 2px -0.2162 0.0128 0.0041 0.0666 -0.0971 0.0726 -0.1268 -0.0761 -0.1596 -0.0061 39 O23 2px 0.5532 0.0134 -0.0052 -0.1908 0.1850 -0.2710 0.6795 0.2333 0.8352 0.0106 40 O23 2px 0.0707 -0.2074 0.0599 -0.3256 0.0943 -0.1795 -0.3909 0.4972 -0.1463 -0.0043 41 O23 2py -0.3597 -0.0142 0.0006 0.0389 -0.1536 0.0187 -0.1355 -0.2563 -0.1527 0.0040 42 O23 2py 0.8788 0.0114 0.0006 -0.1607 0.3106 -0.1121 0.8406 0.8747 0.9920 -0.0073 43 O23 2py 0.3174 0.1265 -0.0373 -0.1644 0.1484 -0.2729 -1.0124 0.5709 -0.2418 0.0002 44 O23 2pz 0.0931 0.0037 0.0021 -0.1520 0.1161 0.0720 -0.0678 -0.0470 -0.1554 0.0002 45 O23 2pz -0.1613 -0.0124 -0.0094 0.5926 -0.4282 -0.1801 0.3735 0.0738 0.9055 -0.0004 46 O23 2pz -0.1198 -0.0050 -0.0088 0.3364 -0.2135 -0.2246 -0.0741 -0.1942 -0.0546 0.0111 47 O23 3d2- -0.3834 -0.5755 -0.0484 -0.2347 0.4368 0.2041 -0.7866 -0.3624 0.8051 0.0006 48 O23 3d1- -0.6574 0.0337 -0.5627 0.0321 -0.7718 -0.0983 0.1651 0.6307 0.5183 0.0006 49 O23 3d0 -0.4915 -0.0046 -0.0078 0.0063 0.7614 0.7139 0.7276 0.3928 -0.2257 -0.0001 50 O23 3d1+ -0.4591 -0.0905 0.9804 0.5537 0.1270 -0.6092 0.0719 0.3041 0.2890 -0.0006 51 O23 3d2+ 0.0089 -0.9900 -0.0696 -0.4875 -0.0656 -0.5469 0.6960 -0.1913 -0.2359 0.0009 52 N12 1s 0.0014 0.0001 0.0000 -0.0012 0.0016 -0.0025 0.0004 -0.0028 -0.0043 0.0000 53 N12 2px -0.0302 -0.0195 0.0588 0.0494 -0.0132 -0.0131 0.0313 -0.0430 -0.0202 0.0005 54 N12 2px -0.0624 0.0540 -0.1140 0.1113 -0.0565 0.1489 0.0998 -0.2381 0.1680 -0.0007 55 N12 2py -0.0525 0.0100 -0.0358 0.0299 0.0310 -0.0307 0.0125 -0.0580 -0.0658 -0.0003 56 N12 2py 0.0675 -0.0318 0.0659 -0.0188 -0.0405 0.0230 0.0085 0.0013 -0.0982 0.0011 57 N12 2pz -0.0739 -0.0013 -0.0025 0.0755 0.0359 -0.0345 0.0462 -0.0777 -0.0165 0.0002 58 N12 2pz 0.1298 -0.0002 0.0006 0.0666 -0.1447 -0.0765 0.2077 -0.1728 0.1236 -0.0020 59 N3 2py 0.0004 -0.0102 0.0352 -0.0267 0.0290 -0.0044 -0.0213 0.0084 -0.0153 0.0003 60 N3 2py 0.0864 0.0350 -0.0646 -0.1071 0.0249 -0.1170 -0.0818 0.2065 -0.1950 -0.0014 61 N45 1s -0.0027 0.0000 0.0001 -0.0015 -0.0009 -0.0018 -0.0020 0.0037 -0.0038 -0.0037 62 N45 2px -0.0350 -0.0110 -0.0086 -0.0416 -0.0216 -0.0038 -0.0175 0.0126 -0.0144 -0.0054 63 N45 2px -0.0793 0.0273 0.0134 0.1552 0.0241 0.0064 0.0331 -0.0687 0.0245 0.0159 64 N45 2py -0.0821 0.0061 0.0074 -0.0282 -0.0263 0.0009 -0.0050 -0.0037 -0.0057 0.0031 65 N45 2py 0.0046 -0.0187 -0.0105 0.0349 -0.0644 -0.0801 -0.0741 0.0632 -0.0595 -0.0093 66 N45 2pz 0.0765 0.0005 -0.0006 0.0137 0.0117 0.0179 0.0240 -0.0249 0.0213 0.0004 67 N45 2pz -0.0038 -0.0024 -0.0068 0.2084 0.0483 -0.0844 0.0360 0.0320 0.0188 -0.0028 68 N6 2py -0.0102 -0.0068 -0.0064 0.0206 0.0054 0.0038 0.0126 -0.0125 0.0096 -0.0032 69 N6 2py 0.0699 0.0192 0.0125 -0.1140 -0.0529 -0.0458 -0.0654 0.0906 -0.0510 0.0107 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.8766 4.8917 5.2710 5.2756 5.3822 5.5255 5.7327 40.0054 40.6103 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0007 0.0036 0.0000 -0.0001 0.0094 -0.0002 0.0016 0.0072 1.2466 2 FE1 2py 0.0061 0.0323 -0.0002 -0.0001 0.0883 -0.0015 0.0153 0.0039 0.8100 3 FE1 2py -0.0120 -0.0519 0.0007 -0.0095 -0.1130 -0.0053 -0.0237 0.0018 -0.4434 4 FE1 2py 0.0526 0.0115 0.0020 0.0251 -0.5764 0.4204 0.1842 -0.1479 0.1154 5 FE1 2py 0.0123 -0.0095 -0.0036 0.0087 -0.0413 0.1467 -0.1306 -0.0282 0.0422 6 FE1 3d2- 0.0014 0.0003 -0.0001 0.0050 -0.0229 0.0067 0.0091 -0.0005 -0.0045 7 FE1 3d2- -0.0095 0.0179 -0.0004 -0.0191 0.1954 -0.0536 -0.0922 0.0113 0.0488 8 FE1 3d2- -0.0004 -0.0464 0.0073 -0.0540 0.1564 0.0018 0.4398 0.0527 -0.0628 9 FE1 3d1- 0.0056 0.0013 0.0001 -0.0047 -0.0247 0.0079 0.0159 -0.0020 -0.0056 10 FE1 3d1- -0.0179 0.0260 -0.0009 0.0142 0.2139 -0.0603 -0.1362 0.0207 0.0585 11 FE1 3d1- -0.0299 -0.0045 -0.0051 0.0080 0.1625 -0.1870 0.4186 0.0454 -0.0438 12 FE1 4f3- -0.0002 0.0000 0.9991 0.0428 0.0009 -0.0011 -0.0047 0.0000 0.0000 13 FE1 4f2- -0.0116 0.0287 -0.0039 0.1111 -0.9851 0.0771 -0.0034 -0.0016 -0.0043 14 FE1 4f1- -0.0017 0.0243 0.0427 -0.9926 -0.1096 0.0125 -0.0022 -0.0006 -0.0008 15 FE2 2py -0.0002 -0.0008 0.0000 0.0004 0.0021 0.0021 0.0016 1.2428 -0.0075 16 FE2 2py -0.0018 -0.0073 0.0003 0.0039 0.0203 0.0208 0.0163 0.7927 -0.0056 17 FE2 2py 0.0026 0.0181 -0.0006 -0.0034 -0.0312 -0.0273 -0.0305 -0.4143 0.0067 18 FE2 2py -0.0142 -0.1013 0.0030 -0.0303 0.1159 -0.1021 0.2062 0.2337 -0.0761 19 FE2 2py -0.0091 0.0143 0.0039 0.0068 0.0041 -0.2361 0.0768 0.0562 -0.0268 20 FE2 3d2- 0.0001 -0.0035 0.0000 -0.0025 -0.0039 0.0037 0.0072 -0.0004 -0.0008 21 FE2 3d2- -0.0023 0.0167 -0.0001 0.0111 0.0175 -0.0428 -0.0425 0.0033 0.0068 22 FE2 3d2- 0.0069 0.0013 -0.0043 0.0041 0.0137 0.2130 0.1943 -0.0388 -0.0043 23 FE2 3d1- 0.0002 0.0084 -0.0001 0.0016 0.0047 -0.0072 -0.0048 0.0002 0.0034 24 FE2 3d1- -0.0037 -0.0349 0.0010 -0.0143 -0.0174 0.0742 0.0309 -0.0047 -0.0201 25 FE2 3d1- -0.0053 -0.0533 -0.0016 -0.0068 0.0614 -0.5510 0.1420 0.1065 -0.0442 26 FE2 4f3- 0.0111 0.0044 0.0037 0.0002 0.0002 0.0025 0.0001 0.0000 0.0000 27 FE2 4f2- -0.7250 0.6874 -0.0008 0.0151 0.0292 0.0162 -0.0022 -0.0003 0.0010 28 FE2 4f1- -0.6886 -0.7245 0.0006 -0.0153 -0.0140 -0.0119 0.0079 0.0005 -0.0016 29 H23 1s -0.0086 -0.0274 0.0003 0.0040 0.0710 0.0347 0.0602 -0.0125 -0.0271 30 H23 1s -0.0219 -0.0500 0.0010 -0.0752 -0.1685 0.0941 0.0089 -0.0621 -0.0890 31 O1 2py -0.0032 -0.0019 0.0175 -0.0038 0.0063 -0.0022 0.0284 0.0018 -0.0031 32 O1 2py -0.0008 0.0128 -0.0394 0.0153 0.0090 0.0037 -0.0893 -0.0054 0.0057 33 O1 2py -0.0086 0.0261 0.0255 0.0099 0.0226 -0.0378 -0.2044 -0.0387 0.0007 34 O1 3d2- 0.0041 -0.0048 0.0217 -0.0083 -0.0031 0.0023 0.0103 0.0013 -0.0015 35 O1 3d1- -0.0010 -0.0034 -0.0140 0.0009 -0.0149 -0.0002 -0.0182 0.0039 -0.0011 36 O23 1s 0.0344 -0.1123 0.0019 0.0163 -0.4715 -0.0189 -0.0468 0.0020 -0.0478 37 O23 1s 0.0940 -0.1554 0.0034 0.0659 -1.0970 -0.0424 -0.2000 0.0043 -0.0248 38 O23 2px 0.0072 0.0297 0.0283 0.0199 0.0250 -0.0120 -0.0422 0.0058 0.0226 39 O23 2px -0.0011 -0.0984 -0.0604 -0.0565 -0.2389 0.0889 0.1987 -0.0279 -0.1079 40 O23 2px -0.0023 -0.0318 0.0476 -0.0387 0.0246 0.1489 0.3307 0.0011 -0.0431 41 O23 2py 0.0056 0.0478 -0.0182 0.0225 0.0560 -0.0252 -0.0159 0.0137 0.0330 42 O23 2py -0.0025 -0.1452 0.0413 -0.0575 -0.3958 0.1608 0.1648 -0.0591 -0.1756 43 O23 2py -0.0238 -0.0006 -0.0266 -0.0537 0.0860 0.1853 0.1638 -0.0757 -0.0733 44 O23 2pz 0.0043 -0.0400 0.0013 -0.0413 0.0307 -0.0255 -0.0079 0.0066 0.0085 45 O23 2pz 0.0066 0.0974 -0.0024 0.1098 -0.2850 0.1692 0.0664 -0.0736 -0.0448 46 O23 2pz -0.0006 -0.0033 -0.0137 -0.0138 -0.0104 0.2770 0.0808 -0.1699 0.1071 47 O23 3d2- 0.0068 -0.0081 -0.0198 -0.0252 -0.1448 0.0210 0.0297 -0.0001 -0.0349 48 O23 3d1- 0.0018 0.0043 0.0126 0.0335 -0.1428 0.0221 0.0182 -0.0078 -0.0408 49 O23 3d0 -0.0053 -0.0162 -0.0018 0.0408 0.0458 0.0012 0.0083 0.0046 0.0025 50 O23 3d1+ 0.0022 0.0065 -0.0246 0.0162 -0.0652 0.0131 0.0318 -0.0090 -0.0223 51 O23 3d2+ 0.0009 -0.0009 -0.0367 0.0018 0.0801 -0.0094 -0.0049 0.0016 0.0185 52 N12 1s -0.0042 -0.0108 -0.0071 0.0019 0.0166 0.1340 -1.5051 -0.0040 -0.0030 53 N12 2px 0.0000 0.0006 0.0031 0.0042 0.0050 0.0102 -0.0718 -0.0017 0.0060 54 N12 2px -0.0014 0.0157 -0.0151 0.0132 -0.0679 -0.0127 -0.0218 -0.0022 0.0171 55 N12 2py -0.0011 -0.0004 -0.0024 0.0041 0.0185 0.0092 -0.1114 0.0009 0.0096 56 N12 2py -0.0023 0.0120 0.0079 -0.0098 0.0149 0.0202 -0.0454 -0.0115 0.0078 57 N12 2pz -0.0024 0.0003 -0.0006 -0.0005 0.0091 0.0199 -0.0839 0.0005 0.0080 58 N12 2pz 0.0163 0.0054 0.0045 -0.0017 -0.0640 0.0136 -0.0668 -0.0219 0.0174 59 N3 2py -0.0005 -0.0008 0.0021 -0.0013 0.0052 -0.0043 0.0065 0.0019 -0.0004 60 N3 2py -0.0002 -0.0073 -0.0069 -0.0172 0.0652 0.0215 -0.0039 -0.0039 -0.0109 61 N45 1s -0.0070 0.0278 -0.0020 -0.0043 -0.1101 -1.4891 -0.1429 -0.0056 -0.0018 62 N45 2px 0.0028 0.0045 0.0002 0.0009 -0.0017 -0.0773 -0.0018 0.0053 -0.0006 63 N45 2px -0.0094 -0.0095 -0.0015 -0.0060 -0.0041 0.0477 -0.0651 0.0094 0.0089 64 N45 2py -0.0014 0.0125 -0.0004 0.0007 -0.0077 -0.1136 -0.0088 0.0092 0.0005 65 N45 2py 0.0061 -0.0280 0.0014 0.0007 0.0192 -0.0532 -0.0065 -0.0126 -0.0007 66 N45 2pz 0.0045 -0.0057 -0.0001 -0.0003 0.0044 0.0977 0.0004 -0.0063 -0.0007 67 N45 2pz -0.0105 0.0342 0.0020 0.0054 -0.0327 0.0714 -0.0266 -0.0363 0.0142 68 N6 2py -0.0029 0.0022 0.0004 -0.0004 -0.0024 0.0093 -0.0029 0.0000 0.0008 69 N6 2py 0.0103 -0.0052 -0.0036 0.0054 0.0133 -0.0650 0.0533 -0.0144 -0.0080 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.0676 2.1884 0.4708 0.9409 1.8428 3.6840 0.0629 0.0315 0.0625 0.0311 2px 2.0719 2.2348 0.0000 0.0000 1.5411 3.6448 0.6199 0.3438 0.5443 1.1296 2pz 2.2521 2.5203 0.0000 0.0000 1.7373 3.4668 1.2435 1.5944 1.1369 0.5787 3d0 1.9386 1.0613 0.0000 0.0000 0.0020 0.0038 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0966 1.2343 0.0000 0.0000 0.0009 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0649 1.0807 0.0000 0.0000 0.0049 0.0029 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0682 2.2202 0.0000 0.0000 1.9301 3.2698 1.8650 -0.0125 1.6837 -0.0204 3d2- 1.0498 1.0783 0.0000 0.0000 0.0003 0.0073 0.0000 0.0000 0.0000 0.0000 3d1- 1.0988 1.2245 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.7097 14.8430 0.4708 0.9409 7.0594 14.0814 3.7913 1.9571 3.4274 1.7189 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.15453683 0.00000000 -19.73030778 Total nuclear -0.00113384 0.00000000 15.87369830 Total 0.15340300 0.00000000 -3.85660948 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.81085938 0.00000000 0.83111955 -214.97774937 0.00000000 -461.55947109 Total nuclear 184.04612900 0.00000000 -0.00060993 184.03777158 0.00000000 465.42392875 Total -30.76473039 0.00000000 0.83050962 -30.93997779 0.00000000 3.86445766 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 123.45775085 0.00000000 1.24667932 123.20741587 0.00000000 -246.66516671 Total nuclear -140.68472117 0.00000000 -0.00091489 -140.69725729 0.00000000 281.38197846 Total -17.22697032 0.00000000 1.24576443 -17.48984142 0.00000000 34.71681174 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.56699487 0.01708989 -0.00039949 -0.01327256 -0.00586640 0.65422035 0.00108687 0.00291633 -0.00046814 0.53961902 -0.00250714 -0.00370859 0.00150032 -0.11215611 0.53951203 -0.11919895 -0.01441380 -0.00790818 0.00002365 0.00373870 0.53653276 symmetry species 2 0.54231682 -0.00079094 0.53913201 -0.00045185 -0.11180974 0.53953660 0.11155015 0.00043550 0.00081250 0.54253503 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0003 -0.0004 0.0035 0.0077 0.0034 0.0069 0.0001 0.0001 0.0006 0.0003 2px 0.0019 0.0001 0.0000 0.0000 0.0044 0.0114 0.0024 -0.0010 0.0055 0.0121 2pz -0.0008 -0.0006 0.0000 0.0000 0.0158 0.0317 0.0029 0.0064 0.0113 0.0063 3d0 0.0169 0.6555 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4074 0.6150 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4143 0.6368 0.0000 0.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0017 0.0001 0.0000 0.0000 0.0062 0.0100 0.0062 0.0001 0.0170 0.0000 3d2- 0.4140 0.6379 0.0000 0.0000 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 3d1- 0.4102 0.6163 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.6660 3.1607 0.0035 0.0077 0.0305 0.0615 0.0116 0.0056 0.0344 0.0186 Total electronic charge= 5.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.76 0.00 - Input processing : 0.67 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.09 0.00 2) Wave function optimization : 6807.15 1.00 - transformation section : 6575.67 0.97 . AO=>MO integral transformation : 2462.93 0.36 . Fock-matrix generation : 2411.31 0.35 - CI optimization : 165.00 0.02 . construct Hdiag : 0.30 0.00 . construct Hsel : 40.25 0.01 . Davidson diagonalization : 115.05 0.02 .. sigma vector generation : 101.71 0.01 .. HCSCE : 0.37 0.00 .. page_in/page_out : 6.26 0.00 . density matrix generation : 8.21 0.00 - orbital optimization : 66.28 0.01 3) Output section : 4.10 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 4.10 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 6812.01 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 18.00 7081.59 20.00 7868.44 15 JOBIPH 837.66 54.00 1367.87 207.00 5346.41 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 817.03 288.00 6723.00 83.00 1937.53 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 75641.0019363856.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 76047.0019382113.00 331.00 15447.11 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Sun Dec 29 05:41:50 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link JOBIPH /work1/yannick/Fe52/molcas/Fe52.JobIph Making symbolic link JOBMIX /work1/yannick/Fe52/molcas/Fe52.JobMix Making symbolic link PT2ORB /work1/yannick/Fe52/molcas/Fe52.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe52/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe52/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe52/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe52/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe52/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe52/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe52/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe52/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe52/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe52/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe52/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe52/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe52/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe52/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe52/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe52/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe52/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe52/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe52/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe52/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe52/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe52/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe52/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe52/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe52/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe52/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe52/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe52/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe52/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe52/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe52/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe52/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe52/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe52/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe52/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe52/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe52/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe52/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe52/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe52/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe52/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe52/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Existing file returncode --- Start Module: caspt2 at Sun Dec 29 05:41:51 CET 2002 Input File: yannick.temp_interpret.18753 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Sun Dec 29 2002 at 05:41:51 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sun Dec 29 05:10:17 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.75589 4 H23 -2.45003 -4.24357 0.75589 5 O1 2.97462 0.00000 0.75589 6 O23 -1.48740 -2.57607 0.75589 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.75589 12 O23 -1.48740 2.57607 0.75589 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 376.238856 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Number of configuration state fnc. 2490 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33527545 Approximate needs (provisional guess only): Needed for POLY3: 760680 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.9112 -4.4827 -3.3341 -3.3333 -2.9296 -2.9288 -1.5444 -1.5283 -0.9590 -0.9251 1 FE1 1s -0.0002 0.4294 -0.0007 -0.0001 0.0006 -0.0030 0.0313 0.0037 -0.0402 -0.0388 2 FE1 1s -0.0004 0.7550 -0.0010 -0.0001 0.0011 -0.0062 0.0669 0.0080 -0.0829 -0.0870 3 FE1 1s -0.0004 0.5156 -0.0018 -0.0003 0.0008 -0.0021 0.0417 0.0049 -0.0773 -0.0495 4 FE1 1s 0.0010 0.0334 0.0038 0.0002 -0.0009 0.0034 -0.0681 -0.0080 0.0434 -0.0414 5 FE1 1s -0.0012 -0.0151 0.0337 0.0067 0.0017 -0.0106 0.0248 0.0075 0.0446 -0.3147 6 FE1 1s 0.0004 0.0006 0.0034 0.0005 0.0001 -0.0020 0.0041 0.0010 0.0324 -0.0878 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1091 -0.0178 0.0011 -0.0087 -0.0005 -0.0005 8 FE1 2px 0.0000 0.0004 0.0001 -0.0005 -0.7215 -0.1180 0.0073 -0.0603 -0.0038 -0.0034 9 FE1 2px 0.0001 0.0001 0.0000 0.0002 -0.3921 -0.0635 0.0030 -0.0234 -0.0021 -0.0023 10 FE1 2px -0.0004 0.0001 0.0006 -0.0040 -0.0067 -0.0011 -0.0018 0.0174 0.0009 0.0059 11 FE1 2px -0.0006 0.0004 0.0002 -0.0003 -0.0006 -0.0004 0.0006 -0.0018 0.0004 0.0043 12 FE1 2pz 0.0000 -0.0005 -0.0005 -0.0001 0.0176 -0.1082 -0.0067 -0.0008 0.0087 0.0049 13 FE1 2pz -0.0002 -0.0034 -0.0035 -0.0005 0.1164 -0.7162 -0.0466 -0.0056 0.0616 0.0350 14 FE1 2pz 0.0001 -0.0016 -0.0026 -0.0004 0.0651 -0.3972 -0.0199 -0.0022 0.0309 0.0036 15 FE1 2pz -0.0019 -0.0092 -0.0064 -0.0002 0.0020 -0.0111 0.0069 0.0000 -0.0537 0.1885 16 FE1 2pz -0.0010 0.0017 -0.0082 -0.0012 -0.0002 0.0041 -0.0086 -0.0024 -0.0378 0.1814 17 FE1 3d0 0.0022 0.0215 0.0002 0.0001 0.0030 -0.0096 0.0106 0.0056 0.0069 -0.0361 18 FE1 3d0 0.0013 0.0144 0.0034 0.0005 0.0016 -0.0041 0.0049 0.0025 0.0127 -0.0256 19 FE1 3d0 0.0013 0.0048 -0.0049 -0.0012 0.0004 -0.0012 -0.0027 -0.0009 0.0254 -0.0841 20 FE1 3d1+ -0.0002 -0.0018 0.0000 0.0000 -0.0001 0.0014 0.0020 -0.0205 -0.0024 0.0008 21 FE1 3d1+ -0.0001 -0.0011 0.0000 0.0005 0.0002 0.0010 0.0011 -0.0117 -0.0008 0.0002 22 FE1 3d1+ 0.0008 0.0002 -0.0006 0.0004 -0.0005 -0.0005 0.0001 0.0035 -0.0007 -0.0023 23 FE1 3d2+ 0.0000 -0.0003 0.0000 0.0001 0.0023 0.0004 -0.0023 0.0195 0.0017 0.0012 24 FE1 3d2+ -0.0002 0.0000 0.0001 -0.0001 0.0003 -0.0001 -0.0008 0.0103 -0.0003 0.0003 25 FE1 3d2+ 0.0010 -0.0004 -0.0002 -0.0038 -0.0005 0.0005 -0.0007 0.0046 0.0022 -0.0067 26 FE1 4f0 0.0000 -0.0001 -0.0002 0.0000 0.0010 -0.0027 -0.0014 -0.0002 0.0009 0.0015 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0039 0.0013 0.0000 0.0005 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0002 -0.0017 -0.0001 0.0000 29 FE1 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 -0.0017 -0.0002 0.0014 0.0018 30 FE2 1s 0.4368 0.0000 0.0022 0.0003 0.0001 -0.0008 0.0122 0.0015 -0.0548 0.0448 31 FE2 1s 0.7808 -0.0001 0.0038 0.0006 0.0001 -0.0009 0.0260 0.0032 -0.1189 0.0921 32 FE2 1s 0.5029 0.0008 0.0044 0.0004 0.0007 -0.0035 0.0216 0.0027 -0.1071 0.1058 33 FE2 1s 0.0065 -0.0054 -0.0020 0.0005 -0.0014 0.0066 -0.0701 -0.0086 0.2267 -0.0985 34 FE2 1s -0.0026 0.0058 -0.0374 -0.0066 -0.0015 0.0106 -0.0142 -0.0062 -0.1078 0.3425 35 FE2 1s 0.0005 -0.0002 -0.0033 -0.0008 0.0000 0.0012 -0.0019 -0.0007 -0.0052 0.0567 36 FE2 2px 0.0000 0.0000 0.0163 -0.1117 0.0001 0.0000 0.0003 -0.0022 0.0000 -0.0004 37 FE2 2px 0.0000 0.0001 0.1087 -0.7428 0.0008 0.0001 0.0019 -0.0159 0.0000 -0.0030 38 FE2 2px 0.0000 0.0000 0.0552 -0.3771 0.0004 0.0001 0.0005 -0.0033 0.0002 -0.0015 39 FE2 2px -0.0001 -0.0002 0.0001 0.0030 -0.0001 -0.0001 -0.0036 0.0253 0.0005 0.0053 40 FE2 2px 0.0006 -0.0001 -0.0008 0.0010 0.0000 0.0001 0.0001 -0.0010 0.0005 0.0015 41 FE2 2pz -0.0003 0.0000 0.1116 0.0163 0.0002 -0.0010 0.0030 0.0004 -0.0018 -0.0090 42 FE2 2pz -0.0022 -0.0002 0.7419 0.1087 0.0011 -0.0069 0.0215 0.0025 -0.0128 -0.0651 43 FE2 2pz -0.0022 0.0001 0.3793 0.0555 0.0006 -0.0036 0.0065 0.0009 0.0171 -0.0534 44 FE2 2pz -0.0006 -0.0044 -0.0149 -0.0020 -0.0015 0.0073 -0.0393 -0.0059 -0.0563 0.3026 45 FE2 2pz -0.0001 0.0011 -0.0116 -0.0024 -0.0002 0.0017 -0.0051 -0.0018 -0.0865 0.2214 46 FE2 3d0 0.0001 0.0033 -0.0019 -0.0002 0.0003 -0.0007 -0.0036 0.0000 0.0233 0.0123 47 FE2 3d0 0.0005 0.0009 -0.0029 -0.0006 -0.0007 0.0041 -0.0052 -0.0006 0.0166 0.0152 48 FE2 3d0 -0.0048 -0.0005 -0.0041 0.0026 0.0002 -0.0011 0.0007 0.0002 -0.0258 0.0688 49 FE2 3d1+ 0.0000 -0.0001 -0.0001 0.0011 0.0000 0.0000 -0.0015 0.0127 0.0034 -0.0022 50 FE2 3d1+ 0.0002 0.0000 -0.0004 0.0016 -0.0006 -0.0001 -0.0013 0.0122 0.0027 -0.0032 51 FE2 3d1+ 0.0005 -0.0002 -0.0006 0.0028 0.0001 0.0000 -0.0009 0.0051 0.0023 -0.0029 52 FE2 3d2+ 0.0000 0.0000 0.0002 -0.0008 0.0001 0.0000 -0.0007 0.0067 0.0011 -0.0016 53 FE2 3d2+ 0.0001 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 -0.0006 0.0063 0.0005 -0.0013 54 FE2 3d2+ -0.0002 0.0001 0.0000 0.0010 0.0003 0.0001 -0.0009 0.0042 0.0061 -0.0087 55 FE2 4f0 0.0001 0.0001 -0.0002 0.0000 0.0000 0.0001 0.0002 0.0000 0.0005 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0005 0.0002 -0.0002 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0005 0.0003 -0.0005 58 FE2 4f3+ 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0003 59 H1 1s 0.0002 0.0007 0.0003 0.0000 0.0004 -0.0003 -0.0725 0.0847 -0.1181 -0.0690 60 H1 1s 0.0003 -0.0002 0.0007 0.0009 0.0015 -0.0010 -0.0049 0.0096 -0.0375 -0.0429 61 H23 1s 0.0002 0.0006 0.0006 0.0001 -0.0002 -0.0004 -0.1122 -0.1065 -0.2127 -0.1212 62 H23 1s 0.0011 -0.0012 0.0020 -0.0013 -0.0005 -0.0026 -0.0080 -0.0111 -0.0616 -0.0824 63 O1 1s -0.0001 -0.0012 0.0005 0.0003 0.0106 -0.0043 0.2917 -0.3287 -0.0057 -0.0216 64 O1 1s 0.0000 -0.0008 0.0043 -0.0010 -0.0072 -0.0004 -0.3454 0.3921 0.0193 0.0367 65 O1 2px 0.0001 -0.0007 -0.0004 0.0005 0.0087 -0.0039 -0.0143 0.0250 -0.2486 -0.1561 66 O1 2px -0.0006 0.0010 -0.0042 0.0003 0.0021 -0.0006 -0.0022 0.0052 -0.2031 -0.1292 67 O1 2px -0.0005 0.0031 -0.0002 -0.0001 0.0002 0.0012 -0.0190 0.0120 -0.0281 -0.0044 68 O1 2pz 0.0000 0.0036 -0.0008 0.0007 -0.0051 -0.0006 -0.0034 0.0048 -0.0339 0.0722 69 O1 2pz 0.0004 0.0036 -0.0028 0.0026 -0.0022 -0.0016 -0.0029 0.0000 -0.0296 0.0684 70 O1 2pz 0.0015 0.0022 -0.0046 0.0013 0.0004 0.0028 -0.0008 -0.0002 0.0336 -0.0542 71 O1 3d0 0.0001 0.0000 0.0004 -0.0004 -0.0002 -0.0008 0.0042 -0.0046 0.0058 0.0009 72 O1 3d1+ 0.0001 -0.0005 0.0010 -0.0007 0.0009 0.0002 0.0019 -0.0017 0.0003 -0.0022 73 O1 3d2+ 0.0001 0.0005 0.0005 -0.0002 -0.0004 0.0006 -0.0121 0.0134 -0.0068 -0.0029 74 O23 1s -0.0001 -0.0031 0.0010 0.0000 -0.0076 -0.0130 0.4554 0.4179 -0.0024 -0.0393 75 O23 1s 0.0003 -0.0001 0.0076 0.0028 0.0075 0.0020 -0.5376 -0.4972 0.0306 0.0572 76 O23 2px 0.0000 0.0011 0.0003 0.0002 0.0008 0.0053 0.0085 0.0179 0.2266 0.1422 77 O23 2px 0.0005 -0.0005 0.0042 -0.0003 -0.0014 0.0002 -0.0003 0.0035 0.1842 0.1160 78 O23 2px 0.0015 -0.0034 0.0010 -0.0038 0.0022 -0.0007 0.0134 0.0111 0.0286 -0.0081 79 O23 2py 0.0000 0.0028 0.0005 0.0007 0.0067 0.0097 0.0175 0.0228 0.3840 0.2389 80 O23 2py 0.0010 0.0001 0.0069 0.0020 0.0034 0.0004 0.0028 0.0043 0.3141 0.1993 81 O23 2py 0.0002 -0.0051 0.0016 0.0005 -0.0002 -0.0027 0.0284 0.0148 0.0349 0.0114 82 O23 2pz 0.0001 0.0076 -0.0013 -0.0008 0.0055 0.0011 -0.0049 -0.0049 -0.0676 0.1354 83 O23 2pz 0.0006 0.0079 -0.0042 -0.0039 0.0035 -0.0021 -0.0045 0.0008 -0.0616 0.1348 84 O23 2pz 0.0040 0.0047 -0.0094 -0.0057 -0.0018 0.0050 0.0007 -0.0021 0.0662 -0.1216 85 O23 3d2- 0.0001 0.0008 0.0007 0.0002 -0.0006 0.0010 -0.0166 -0.0146 -0.0102 -0.0039 86 O23 3d1- -0.0003 0.0009 -0.0014 -0.0011 0.0012 0.0001 -0.0026 -0.0020 -0.0010 0.0038 87 O23 3d0 0.0001 0.0000 0.0006 0.0006 0.0005 -0.0013 0.0067 0.0058 0.0105 0.0008 88 O23 3d1+ -0.0001 0.0005 -0.0008 -0.0002 -0.0003 -0.0001 -0.0018 -0.0013 -0.0008 0.0024 89 O23 3d2+ 0.0000 -0.0005 -0.0004 -0.0005 -0.0014 -0.0008 0.0095 0.0093 0.0065 0.0025 90 N12 1s 0.0000 0.0011 0.0000 -0.0001 -0.0009 -0.0014 -0.0031 -0.0004 0.0073 0.0137 91 N12 2px 0.0000 0.0006 0.0000 0.0000 0.0005 0.0011 0.0043 0.0017 -0.0155 -0.0311 92 N12 2px -0.0002 0.0004 -0.0011 0.0004 0.0022 0.0015 0.0053 -0.0101 -0.0126 -0.0300 93 N12 2py 0.0001 0.0012 0.0000 0.0000 0.0011 0.0019 0.0078 0.0002 -0.0270 -0.0542 94 N12 2py 0.0006 0.0010 -0.0021 -0.0012 0.0007 0.0019 0.0060 0.0038 -0.0195 -0.0483 95 N12 2pz 0.0001 0.0016 0.0000 0.0000 0.0010 0.0011 0.0075 0.0005 -0.0229 -0.0464 96 N12 2pz -0.0001 -0.0001 0.0015 -0.0001 0.0005 0.0043 0.0039 0.0002 -0.0228 -0.0418 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0001 -0.0017 -0.0004 0.0033 0.0060 98 N3 2px 0.0000 -0.0003 0.0000 0.0000 0.0012 -0.0006 -0.0028 -0.0007 0.0083 0.0155 99 N3 2px 0.0000 -0.0022 0.0011 -0.0003 -0.0003 0.0010 0.0002 -0.0018 0.0017 0.0085 100 N3 2pz 0.0001 0.0014 0.0000 0.0000 -0.0011 0.0001 0.0052 0.0017 -0.0155 -0.0293 101 N3 2pz 0.0001 -0.0001 0.0005 0.0004 -0.0030 0.0015 0.0059 0.0031 -0.0180 -0.0295 102 N45 1s 0.0015 0.0001 -0.0018 -0.0015 0.0000 0.0001 -0.0013 -0.0005 0.0468 -0.0815 103 N45 2px 0.0001 -0.0004 0.0011 0.0009 0.0000 0.0001 0.0020 0.0008 -0.1140 0.2018 104 N45 2px -0.0020 -0.0003 0.0023 0.0023 0.0003 -0.0001 0.0033 -0.0037 -0.0898 0.1587 105 N45 2py 0.0001 -0.0007 0.0020 0.0018 -0.0001 0.0002 0.0036 0.0009 -0.1966 0.3480 106 N45 2py -0.0031 -0.0003 0.0036 0.0029 0.0000 -0.0003 0.0041 0.0031 -0.1454 0.2617 107 N45 2pz 0.0001 0.0004 -0.0015 -0.0015 0.0000 -0.0001 -0.0033 -0.0008 0.1595 -0.2799 108 N45 2pz -0.0007 0.0017 -0.0031 -0.0004 0.0001 -0.0004 0.0037 -0.0012 0.1670 -0.3183 109 N6 1s 0.0007 0.0000 -0.0011 0.0010 0.0000 0.0000 -0.0007 0.0003 0.0250 -0.0442 110 N6 2px 0.0000 0.0003 -0.0015 0.0015 0.0000 -0.0001 -0.0022 0.0005 0.1212 -0.2180 111 N6 2px 0.0014 0.0002 -0.0021 0.0013 0.0001 0.0002 -0.0027 -0.0004 0.0957 -0.1757 112 N6 2pz 0.0000 0.0001 -0.0010 0.0011 0.0000 0.0000 -0.0017 0.0002 0.0849 -0.1515 113 N6 2pz -0.0001 0.0007 -0.0018 0.0021 0.0001 -0.0002 0.0010 0.0016 0.0876 -0.1671 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9058 -0.8661 -0.8162 -0.7808 -0.7658 -0.7110 -0.6746 -1.2688 -0.6831 -1.2781 1 FE1 1s -0.0030 -0.0020 -0.0378 -0.0014 -0.0005 0.0117 0.0051 0.0010 0.0327 0.0001 2 FE1 1s -0.0063 -0.0040 -0.0727 -0.0026 -0.0017 0.0110 0.0045 0.0015 0.0667 0.0000 3 FE1 1s -0.0050 -0.0041 -0.0979 -0.0040 0.0006 0.0695 0.0330 0.0098 0.0581 0.0008 4 FE1 1s -0.0043 0.0026 0.0908 0.0005 0.0183 0.0411 -0.0342 -0.0336 -0.2141 -0.0017 5 FE1 1s 0.0040 -0.0962 -0.0555 0.0268 -0.0181 0.0394 0.1156 -0.0126 0.1663 0.0066 6 FE1 1s -0.0001 -0.0055 0.0157 0.0036 -0.0067 0.0776 0.0633 -0.0025 -0.0189 0.0009 7 FE1 2px 0.0117 0.0027 -0.0011 0.0035 0.0101 0.0007 -0.0028 0.0000 -0.0011 0.0005 8 FE1 2px 0.0827 0.0188 -0.0078 0.0246 0.0717 0.0046 -0.0201 -0.0002 -0.0081 0.0039 9 FE1 2px 0.0380 0.0145 -0.0065 0.0080 0.0378 0.0152 -0.0395 -0.0003 -0.0023 0.0014 10 FE1 2px -0.0160 -0.0639 0.0117 -0.0529 -0.0295 0.0048 0.0021 0.0021 0.0035 -0.0026 11 FE1 2px -0.0139 0.0338 0.0240 0.0209 -0.1005 -0.0946 0.2246 0.0033 -0.0025 0.0041 12 FE1 2pz 0.0004 0.0000 -0.0047 -0.0004 0.0006 0.0081 0.0025 0.0002 -0.0006 0.0000 13 FE1 2pz 0.0027 0.0002 -0.0336 -0.0026 0.0041 0.0572 0.0179 0.0014 -0.0057 0.0002 14 FE1 2pz 0.0004 -0.0002 -0.0288 -0.0023 0.0045 0.0764 0.0250 -0.0017 -0.0073 0.0000 15 FE1 2pz 0.0086 -0.0016 0.0017 0.0035 -0.0215 -0.2956 -0.0646 0.0368 0.1530 0.0021 16 FE1 2pz 0.0028 0.0201 0.0568 -0.0058 0.0095 -0.2620 -0.1590 0.0145 0.0245 -0.0019 17 FE1 3d0 -0.0275 -0.0082 -0.1189 -0.0038 -0.0122 -0.1027 -0.0533 -0.0407 -0.7980 -0.0015 18 FE1 3d0 -0.0106 -0.0047 -0.0468 -0.0007 -0.0055 -0.0255 -0.0120 -0.0269 -0.3390 -0.0007 19 FE1 3d0 -0.0058 0.0140 0.0164 -0.0168 0.0391 0.1024 -0.0696 -0.0127 -0.1125 -0.0033 20 FE1 3d1+ 0.0668 0.0107 0.0067 0.0060 0.0006 -0.0142 0.0484 0.0069 0.0768 0.0137 21 FE1 3d1+ 0.0322 0.0092 0.0049 0.0052 -0.0108 -0.0198 0.0510 0.0028 0.0319 0.0072 22 FE1 3d1+ -0.0100 0.0643 -0.0106 0.0636 -0.0923 -0.0664 0.2415 -0.0015 -0.0084 0.0007 23 FE1 3d2+ -0.0434 -0.0059 0.0023 -0.0826 0.0112 0.0044 -0.0177 0.0001 -0.0091 0.0072 24 FE1 3d2+ -0.0180 -0.0082 0.0002 -0.0548 0.0230 0.0088 -0.0286 0.0003 -0.0039 0.0026 25 FE1 3d2+ -0.0365 0.0601 -0.0252 0.0011 0.0050 0.0615 -0.0865 -0.0012 0.0115 -0.0019 26 FE1 4f0 0.0002 0.0001 0.0017 0.0002 -0.0001 0.0016 0.0015 -0.0005 0.0012 0.0000 27 FE1 4f1+ -0.0015 0.0000 -0.0002 0.0014 0.0013 0.0001 0.0003 0.0000 0.0000 0.0001 28 FE1 4f2+ 0.0029 0.0003 0.0001 0.0026 -0.0006 0.0001 -0.0015 0.0000 -0.0001 -0.0001 29 FE1 4f3+ 0.0001 0.0001 0.0021 0.0000 0.0002 0.0026 0.0010 -0.0004 -0.0009 0.0000 30 FE2 1s -0.0012 0.0028 0.0158 0.0004 0.0016 0.0120 0.0044 0.0024 -0.0006 0.0002 31 FE2 1s -0.0024 0.0051 0.0386 0.0011 0.0038 0.0253 0.0097 0.0077 0.0004 0.0006 32 FE2 1s -0.0032 0.0096 0.0191 0.0003 0.0029 0.0314 0.0096 -0.0042 -0.0143 -0.0003 33 FE2 1s 0.0133 -0.0457 -0.1906 0.0059 -0.0371 -0.2236 -0.0160 0.0156 0.1154 0.0033 34 FE2 1s -0.0060 0.1061 0.0680 -0.0305 0.0225 -0.0741 -0.1463 0.0211 -0.1248 -0.0082 35 FE2 1s 0.0005 0.0067 0.0090 -0.0007 0.0024 -0.0847 -0.0597 0.0013 0.0171 -0.0008 36 FE2 2px 0.0022 0.0094 0.0001 -0.0060 -0.0048 0.0006 -0.0010 0.0000 -0.0002 0.0007 37 FE2 2px 0.0157 0.0680 0.0005 -0.0436 -0.0351 0.0043 -0.0074 0.0001 -0.0014 0.0051 38 FE2 2px -0.0014 0.0464 -0.0002 -0.0095 -0.0106 0.0032 -0.0064 0.0002 -0.0004 -0.0007 39 FE2 2px -0.0285 -0.1063 -0.0075 0.1259 0.0702 -0.0337 0.0727 -0.0030 0.0023 -0.0074 40 FE2 2px 0.0216 -0.2039 0.0023 -0.0128 0.0575 0.0124 -0.0358 0.0010 -0.0005 -0.0047 41 FE2 2pz -0.0001 -0.0001 0.0089 0.0002 0.0005 0.0028 0.0009 0.0013 0.0020 0.0001 42 FE2 2pz -0.0005 -0.0004 0.0643 0.0015 0.0039 0.0204 0.0065 0.0094 0.0142 0.0005 43 FE2 2pz 0.0003 -0.0021 0.0356 0.0013 0.0018 0.0126 0.0053 -0.0050 -0.0016 0.0000 44 FE2 2pz 0.0030 0.0199 -0.2069 -0.0091 -0.0235 -0.1756 -0.0350 0.0265 0.0493 -0.0003 45 FE2 2pz -0.0026 0.0282 -0.0415 -0.0040 -0.0025 -0.0497 -0.0539 0.0001 -0.0178 -0.0021 46 FE2 3d0 -0.0004 0.0006 0.0095 -0.0011 0.0026 0.0229 0.0072 0.9096 -0.0062 0.0283 47 FE2 3d0 0.0005 0.0015 0.0041 -0.0002 0.0002 -0.0069 -0.0039 0.2127 -0.0169 0.0067 48 FE2 3d0 0.0069 -0.0166 0.0281 -0.0064 -0.0015 -0.0752 0.0202 -0.0002 -0.0138 0.0010 49 FE2 3d1+ -0.0628 0.0957 -0.0042 0.0811 0.0311 -0.0032 0.0057 -0.0162 0.0002 0.4800 50 FE2 3d1+ -0.0408 0.0938 -0.0022 0.0519 0.0103 -0.0020 0.0039 -0.0031 0.0001 0.1080 51 FE2 3d1+ -0.0461 0.2016 -0.0174 0.0674 -0.0504 -0.0201 0.0754 -0.0003 0.0023 -0.0135 52 FE2 3d2+ -0.0232 0.0677 -0.0023 0.0239 0.0529 -0.0136 0.0329 0.0234 -0.0001 -0.7746 53 FE2 3d2+ -0.0151 0.0654 -0.0026 0.0117 0.0299 -0.0100 0.0267 0.0057 -0.0005 -0.1722 54 FE2 3d2+ -0.0127 0.0204 0.0112 -0.0012 0.0840 0.0157 -0.0896 -0.0012 0.0004 0.0160 55 FE2 4f0 -0.0001 0.0009 0.0009 0.0001 0.0000 0.0007 0.0001 -0.0010 -0.0019 -0.0001 56 FE2 4f1+ -0.0011 -0.0012 0.0002 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0005 57 FE2 4f2+ -0.0004 -0.0010 0.0002 0.0002 0.0016 -0.0003 0.0009 0.0000 0.0000 0.0008 58 FE2 4f3+ 0.0000 0.0001 -0.0010 0.0000 -0.0001 -0.0005 -0.0002 0.0001 0.0005 0.0000 59 H1 1s 0.1788 0.0273 -0.0016 0.0167 -0.0229 -0.0109 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-0.0127 -0.0539 -0.0065 95 N12 2pz -0.0077 0.0012 -0.1748 -0.0460 0.1243 0.3994 -0.1062 -0.0105 -0.0428 -0.0033 96 N12 2pz -0.0046 -0.0081 -0.1867 -0.0496 0.1274 0.5054 -0.1013 -0.0139 -0.0339 -0.0036 97 N3 1s -0.0001 0.0017 0.0196 -0.0099 0.0316 -0.0228 -0.0898 0.0014 0.0082 -0.0015 98 N3 2px -0.0007 0.0060 0.0522 -0.0244 0.0827 -0.0591 -0.2404 0.0031 0.0096 -0.0040 99 N3 2px 0.0009 0.0025 0.0274 -0.0311 0.1021 -0.0026 -0.2628 0.0028 0.0265 -0.0052 100 N3 2pz 0.0008 -0.0125 -0.0983 0.0524 -0.1706 0.1051 0.4805 -0.0077 -0.0412 0.0074 101 N3 2pz -0.0014 -0.0055 -0.1138 0.0661 -0.2013 0.1356 0.6190 -0.0100 -0.0467 0.0094 102 N45 1s 0.0124 -0.0778 0.0399 -0.0028 0.0119 0.0097 0.0058 -0.0014 -0.0053 0.0003 103 N45 2px -0.0303 0.1924 -0.0992 0.0080 -0.0249 -0.0271 -0.0130 0.0021 0.0124 -0.0046 104 N45 2px -0.0462 0.3446 -0.0835 0.0098 -0.0909 -0.0346 0.0180 0.0024 0.0106 -0.0003 105 N45 2py -0.0544 0.3478 -0.1712 0.0073 -0.0546 -0.0442 -0.0288 0.0034 0.0217 0.0029 106 N45 2py -0.0426 0.2732 -0.1166 0.0047 -0.0108 -0.0494 -0.0460 0.0046 0.0166 0.0030 107 N45 2pz 0.0442 -0.2867 0.1326 -0.0042 0.0420 0.0321 0.0204 -0.0093 -0.0127 0.0016 108 N45 2pz 0.0516 -0.2993 0.2121 -0.0295 0.0620 0.0486 0.0233 0.0033 -0.0512 0.0007 109 N6 1s -0.0112 0.0756 0.0171 0.0036 -0.0087 0.0066 -0.0003 -0.0007 -0.0022 -0.0004 110 N6 2px -0.0561 0.3820 0.0851 0.0144 -0.0430 0.0352 -0.0046 -0.0022 -0.0108 -0.0001 111 N6 2px -0.0608 0.4292 0.0602 0.0115 -0.0435 0.0423 -0.0157 -0.0041 -0.0087 0.0008 112 N6 2pz -0.0396 0.2743 0.0561 0.0068 -0.0310 0.0221 -0.0041 -0.0046 -0.0049 -0.0022 113 N6 2pz -0.0431 0.2854 0.0866 0.0224 -0.0392 0.0217 0.0207 0.0005 -0.0203 -0.0012 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8294 -1.2065 -0.7813 -0.2211 -0.1843 -0.1790 -0.1369 -0.1230 -0.1186 -0.0996 1 FE1 1s -0.0002 -0.0001 0.0000 0.0043 0.0050 -0.0138 0.0041 0.0010 -0.0076 0.0014 2 FE1 1s -0.0004 -0.0001 0.0008 0.0165 0.0103 -0.0277 0.0130 0.0024 -0.0205 0.0030 3 FE1 1s -0.0006 -0.0003 -0.0027 -0.0192 0.0125 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-0.0036 0.0111 -0.0002 0.0003 39 FE2 2px -0.0310 0.0137 -0.0308 0.0335 -0.1040 0.0285 0.0760 -0.2176 -0.0077 -0.0627 40 FE2 2px 0.0029 -0.0502 0.0089 -0.0372 -1.5001 -0.5865 0.0403 -0.6547 0.0646 1.4914 41 FE2 2pz 0.0001 0.0000 -0.0002 -0.0025 0.0009 -0.0029 -0.0008 -0.0002 0.0002 0.0010 42 FE2 2pz 0.0005 0.0000 -0.0012 -0.0184 0.0067 -0.0216 -0.0055 -0.0012 0.0012 0.0073 43 FE2 2pz -0.0001 -0.0002 -0.0004 0.0317 0.0016 -0.0097 0.0072 0.0056 -0.0339 0.0078 44 FE2 2pz 0.0049 0.0026 -0.0118 -0.3106 0.0642 -0.0648 -0.1714 -0.0186 0.0964 -0.1210 45 FE2 2pz -0.0007 0.0078 0.0086 1.5897 -0.4720 1.2857 0.5143 0.1310 -0.6331 0.4211 46 FE2 3d0 0.0044 -0.0007 -0.0053 0.0130 -0.0158 0.0382 0.0278 -0.0005 0.0204 -0.0047 47 FE2 3d0 0.0002 0.0005 0.0002 -0.0067 -0.0072 0.0108 0.0205 -0.0050 0.0284 0.0005 48 FE2 3d0 0.0074 -0.0171 -0.0140 -0.1274 0.1500 -0.2626 -0.2447 0.1144 -0.3249 -0.0453 49 FE2 3d1+ 0.0364 -0.7739 -0.0058 0.0016 -0.0193 -0.0064 0.0028 -0.0252 -0.0073 -0.0130 50 FE2 3d1+ -0.0012 -0.1503 -0.0005 -0.0011 0.0136 0.0019 -0.0010 -0.0033 -0.0050 -0.0302 51 FE2 3d1+ -0.0198 0.1063 -0.0421 -0.0203 -0.2922 -0.0961 0.0220 -0.1164 0.0541 0.2920 52 FE2 3d2+ 0.0104 -0.4800 0.0016 0.0004 0.0196 0.0086 -0.0006 0.0159 0.0116 0.0626 53 FE2 3d2+ 0.0003 -0.0913 -0.0027 -0.0037 0.0135 0.0016 -0.0017 0.0065 0.0014 -0.0066 54 FE2 3d2+ -0.0077 0.0291 0.0435 0.0255 -0.1916 -0.0618 0.0091 -0.0933 -0.0272 0.1239 55 FE2 4f0 -0.0001 0.0002 0.0001 0.0002 -0.0005 0.0007 0.0006 -0.0002 0.0000 -0.0006 56 FE2 4f1+ 0.0002 0.0008 0.0000 0.0001 0.0002 0.0000 0.0000 -0.0004 -0.0005 -0.0013 57 FE2 4f2+ -0.0001 0.0007 0.0001 0.0000 0.0007 0.0004 0.0001 0.0007 0.0002 0.0011 58 FE2 4f3+ 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0005 -0.0004 -0.0002 0.0000 -0.0002 59 H1 1s 0.0039 -0.0131 -0.0369 -0.0074 -0.0071 0.0216 0.0042 0.0067 0.0295 -0.0147 60 H1 1s 0.0024 -0.0213 -0.0655 0.0486 -0.0446 -0.0639 0.0028 0.0493 -0.0669 0.1612 61 H23 1s -0.0046 0.0129 0.0384 -0.0170 -0.0147 0.0369 0.0063 -0.0162 0.0524 -0.0014 62 H23 1s -0.0039 0.0255 0.0719 0.1244 0.0538 -0.0065 0.0605 -0.0292 -0.1496 -0.0844 63 O1 1s -0.0068 -0.0240 -0.0577 -0.0150 -0.0461 0.0438 0.0038 0.0234 0.0464 -0.0296 64 O1 1s 0.0182 0.0335 0.1171 0.0446 0.1504 -0.1108 -0.0029 -0.1145 -0.1554 0.0779 65 O1 2px 0.0005 -0.0379 -0.0620 0.0056 0.0313 -0.0045 0.0181 -0.0575 0.0187 0.0437 66 O1 2px 0.0016 -0.0432 -0.0845 -0.0019 0.0739 0.0053 0.0104 -0.1273 0.0022 0.0195 67 O1 2px 0.0013 -0.0015 -0.0102 -0.1231 0.1928 0.2755 -0.0062 -0.3277 0.1710 -0.6364 68 O1 2pz 0.0466 -0.0875 0.0449 -0.0289 -0.0775 0.0304 0.0493 -0.0326 0.0721 -0.0083 69 O1 2pz 0.0468 -0.0717 0.0620 -0.0584 -0.1301 0.0423 0.0407 -0.0131 0.1308 -0.0108 70 O1 2pz 0.0082 -0.0352 0.0820 0.2819 -0.4259 0.0270 0.1796 -0.2627 -0.0665 0.4358 71 O1 3d0 -0.0027 0.0010 0.0043 0.0002 -0.0031 0.0002 -0.0011 0.0013 0.0002 -0.0024 72 O1 3d1+ 0.0023 0.0003 0.0071 0.0006 0.0017 0.0023 0.0009 -0.0010 0.0021 -0.0017 73 O1 3d2+ 0.0002 0.0003 -0.0088 0.0000 0.0027 -0.0014 0.0004 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N3 1s 0.0000 -0.0014 0.0120 0.0031 -0.0014 -0.0100 0.0063 0.0068 -0.0034 -0.0039 98 N3 2px 0.0038 -0.0027 0.0286 0.0046 -0.0021 -0.0110 -0.0250 0.0018 -0.0111 0.0073 99 N3 2px 0.0016 -0.0051 0.0774 -0.0098 0.0055 -0.0011 -0.0709 -0.1578 -0.0389 0.0636 100 N3 2pz -0.0011 0.0059 -0.0805 -0.0087 0.0026 0.0240 0.0115 0.0126 0.0226 -0.0039 101 N3 2pz -0.0045 0.0130 -0.1475 -0.0217 0.0122 0.0304 0.0594 0.0975 0.0676 -0.0227 102 N45 1s 0.0019 -0.0166 0.0007 0.0546 0.0268 -0.0123 -0.0013 0.0115 -0.0659 0.0043 103 N45 2px -0.0054 0.0481 -0.0024 -0.0252 -0.1631 0.0084 0.0335 -0.0876 0.0440 -0.2140 104 N45 2px -0.0067 0.1005 -0.0241 0.0203 -0.2511 0.0341 0.0939 -0.2055 -0.0125 -0.6808 105 N45 2py -0.0075 0.0842 -0.0017 -0.0464 0.0103 0.1239 0.0414 0.0710 0.1885 0.1297 106 N45 2py -0.0083 0.0810 0.0095 0.0487 0.0856 0.2512 0.1078 0.2330 0.2803 0.4380 107 N45 2pz 0.0055 -0.0697 0.0012 0.1352 -0.0013 0.0446 0.0764 0.0841 -0.1592 0.1003 108 N45 2pz 0.0135 -0.1004 0.0077 0.1180 0.1051 -0.1253 0.0249 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FE1 1s -2.7742 2.8101 -0.8152 1.0435 -0.3961 -0.6872 -0.1191 0.4463 -1.7962 -0.4846 7 FE1 2px 0.0005 -0.0003 -0.0005 0.0021 0.0022 0.0000 0.0003 -0.0011 -0.0011 0.0003 8 FE1 2px 0.0033 -0.0021 -0.0037 0.0150 0.0162 0.0003 0.0023 -0.0079 -0.0076 0.0019 9 FE1 2px 0.0050 -0.0057 -0.0101 0.0110 0.0067 0.0023 -0.0150 0.0018 -0.0077 -0.0017 10 FE1 2px -0.0209 0.1363 0.2712 -0.4288 -0.3170 0.0283 0.4284 0.1254 -0.0492 0.0125 11 FE1 2px 0.0943 -0.1081 -0.0726 1.0792 1.0167 -0.1916 0.6299 -0.6126 0.2552 0.4266 12 FE1 2pz -0.0025 -0.0004 0.0002 -0.0014 -0.0001 -0.0062 -0.0011 -0.0018 0.0060 0.0050 13 FE1 2pz -0.0183 -0.0030 0.0013 -0.0099 -0.0010 -0.0443 -0.0079 -0.0130 0.0432 0.0367 14 FE1 2pz 0.0091 0.0027 0.0054 -0.0235 0.0186 -0.0473 -0.0104 0.0040 -0.0045 -0.0455 15 FE1 2pz -0.3491 -0.1792 -0.0904 0.0707 -0.0412 0.7842 0.4081 -0.4559 0.3270 0.1042 16 FE1 2pz 2.7055 -1.8900 0.6079 -0.6010 -0.0745 1.3780 0.1246 -0.6544 3.4238 2.2514 17 FE1 3d0 -0.0307 0.0309 -0.0100 0.0206 -0.0131 0.0780 -0.0135 0.0034 0.1030 0.0090 18 FE1 3d0 0.0213 0.0275 -0.0113 0.0269 -0.0287 -0.0047 -0.0226 0.0201 0.0667 0.0111 19 FE1 3d0 -0.3801 -0.2524 0.1836 -0.1116 0.2131 0.0958 -0.0941 0.2025 -0.9705 -0.4887 20 FE1 3d1+ 0.0079 0.0013 -0.0110 -0.0413 -0.0244 0.0063 0.0455 0.0303 -0.0236 0.0033 21 FE1 3d1+ 0.0038 -0.0054 -0.0201 -0.0034 0.0042 0.0017 0.0197 0.0201 -0.0122 0.0010 22 FE1 3d1+ 0.0077 0.0066 0.2036 0.1157 -0.0548 0.0213 -0.1341 0.4236 0.0565 -0.0485 23 FE1 3d2+ -0.0061 -0.0045 -0.0154 0.0149 0.0182 -0.0070 0.0137 -0.0167 0.0130 0.0034 24 FE1 3d2+ -0.0083 0.0078 -0.0186 -0.0383 -0.0110 -0.0027 0.0273 -0.0454 0.0040 0.0021 25 FE1 3d2+ 0.0850 -0.0659 0.4207 0.7662 0.4288 -0.0397 -0.0013 0.6489 0.1174 -0.0043 26 FE1 4f0 -0.0006 0.0001 0.0000 -0.0002 0.0010 0.0028 0.0000 0.0006 -0.0017 0.0012 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 -0.0003 -0.0006 0.0002 -0.0009 -0.0003 -0.0001 0.0000 28 FE1 4f2+ 0.0001 0.0000 0.0002 0.0004 0.0002 0.0000 -0.0018 -0.0009 0.0000 -0.0007 29 FE1 4f3+ 0.0002 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-0.0680 41 FE2 2pz -0.0010 -0.0042 -0.0005 0.0044 -0.0042 0.0092 0.0011 0.0003 -0.0027 0.0003 42 FE2 2pz -0.0070 -0.0308 -0.0037 0.0324 -0.0313 0.0683 0.0085 0.0022 -0.0198 0.0023 43 FE2 2pz -0.0032 0.0015 -0.0072 0.0187 -0.0146 -0.0031 -0.0135 0.0247 -0.0271 0.0071 44 FE2 2pz 0.0056 0.1880 0.1271 -0.5640 0.5458 -0.2323 0.0693 -0.3224 0.8624 0.4363 45 FE2 2pz 0.5570 -3.7941 0.9323 0.0363 -0.5983 2.7241 0.4976 -0.9605 1.6996 1.0322 46 FE2 3d0 0.0421 0.0628 -0.0127 0.0119 -0.0051 0.0117 -0.0079 0.0110 0.0006 -0.0081 47 FE2 3d0 0.0206 0.0115 -0.0016 0.0425 -0.0458 0.0087 -0.0177 0.0133 0.0120 0.0684 48 FE2 3d0 -0.4898 -0.3203 -0.0789 -0.7327 0.7245 0.2380 0.6544 -0.7043 0.4028 -0.4820 49 FE2 3d1+ 0.0025 -0.0055 -0.0067 0.0213 0.0212 -0.0019 -0.0051 0.0072 0.0022 0.0032 50 FE2 3d1+ -0.0017 0.0000 0.0025 -0.0144 -0.0075 -0.0036 0.0471 -0.0131 0.0004 -0.0004 51 FE2 3d1+ -0.0125 0.0166 -0.1908 -0.2170 -0.1953 0.0563 -0.2524 -0.2346 -0.0579 -0.0395 52 FE2 3d2+ -0.0027 0.0016 -0.0179 -0.0085 -0.0014 0.0019 -0.0105 -0.0068 -0.0020 0.0036 53 FE2 3d2+ -0.0010 0.0055 -0.0012 -0.0187 -0.0143 0.0023 0.0178 -0.0094 0.0011 -0.0015 54 FE2 3d2+ -0.0161 -0.0448 0.0291 0.1377 0.1585 -0.0518 -0.0463 -0.0169 -0.0185 -0.0600 55 FE2 4f0 0.0008 0.0013 0.0002 0.0001 0.0001 -0.0010 -0.0003 0.0003 -0.0001 0.0010 56 FE2 4f1+ 0.0001 -0.0004 -0.0024 -0.0003 0.0008 -0.0001 0.0004 -0.0004 0.0001 0.0002 57 FE2 4f2+ -0.0001 0.0002 -0.0016 -0.0007 0.0001 0.0001 0.0006 -0.0002 0.0001 -0.0001 58 FE2 4f3+ 0.0000 -0.0010 0.0006 0.0004 -0.0004 -0.0001 -0.0004 0.0004 -0.0002 0.0013 59 H1 1s -0.0037 -0.0145 0.0053 -0.0467 -0.0233 -0.0503 -0.0016 0.0300 -0.0094 0.0428 60 H1 1s 0.0324 -0.0428 -0.1906 0.3847 0.1202 -0.1878 -0.0538 -0.2125 0.0222 0.1757 61 H23 1s -0.0021 -0.0317 0.0120 -0.0069 0.0526 -0.1152 -0.0075 -0.0398 -0.0221 0.0826 62 H23 1s 0.0805 0.0459 0.1093 0.0502 -0.6465 -0.2198 0.0721 0.1321 -0.0677 0.3249 63 O1 1s 0.0054 -0.0070 0.0238 -0.0473 -0.0322 -0.0457 -0.0328 0.0339 0.0069 -0.0152 64 O1 1s 0.0010 0.0396 -0.1042 0.0556 -0.0080 0.1749 0.1047 -0.1234 -0.0355 0.0675 65 O1 2px 0.0375 0.0181 0.0024 0.1448 0.0270 0.0033 -0.0135 -0.0766 0.0184 -0.0691 66 O1 2px 0.0385 0.0466 0.0533 0.1051 0.0396 0.0231 -0.0078 -0.1273 -0.0027 -0.1710 67 O1 2px -0.0450 0.1179 0.6382 -1.9479 -0.9394 -0.2647 -0.1315 1.1827 -0.1670 0.4684 68 O1 2pz 0.0304 0.0411 0.0608 0.0303 -0.0568 0.0055 0.0157 0.0494 0.0050 0.0576 69 O1 2pz 0.0592 0.0336 0.0885 0.0362 -0.0804 0.0551 -0.0050 0.1056 -0.0065 0.0449 70 O1 2pz -0.2493 -0.4328 -0.4605 -0.1542 -0.1758 -0.0589 -0.9177 -0.7675 -0.4594 -0.4998 71 O1 3d0 0.0029 0.0015 0.0024 -0.0001 -0.0019 0.0000 -0.0046 0.0019 -0.0031 -0.0023 72 O1 3d1+ 0.0011 0.0001 0.0001 -0.0002 -0.0051 -0.0081 -0.0034 -0.0037 -0.0008 -0.0039 73 O1 3d2+ 0.0012 -0.0013 -0.0022 0.0041 0.0000 -0.0046 0.0006 -0.0037 -0.0026 0.0077 74 O23 1s 0.0193 -0.0296 -0.0053 -0.0068 0.0602 -0.1097 0.0341 -0.0439 0.0028 0.0039 75 O23 1s 0.0131 0.1087 0.0395 0.1625 -0.1264 0.3811 -0.1321 0.2185 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N3 2px 0.1614 0.0437 0.0403 -0.0099 -0.0330 0.0122 0.1348 0.2666 -0.2426 -0.0825 100 N3 2pz 0.0114 -0.0133 0.0007 0.0150 0.0483 0.0045 0.0362 0.0142 -0.1041 -0.0320 101 N3 2pz -0.0355 -0.0059 -0.0123 0.1354 0.1069 0.0053 0.1112 0.0354 -0.2098 -0.0745 102 N45 1s -0.0124 0.0208 -0.0114 -0.0320 0.0253 -0.0492 0.0128 -0.0056 -0.0048 0.0026 103 N45 2px 0.0541 0.0596 0.2203 0.1079 -0.0130 -0.0001 0.0643 -0.1306 -0.0085 -0.0091 104 N45 2px 0.1294 0.1976 0.6511 0.2325 -0.0890 -0.0201 0.1931 -0.4524 -0.0837 -0.1047 105 N45 2py 0.0556 0.0703 0.0418 -0.0043 -0.1109 0.0165 0.0209 -0.0331 -0.0057 -0.0160 106 N45 2py 0.0933 0.1613 0.0400 0.0021 -0.2095 -0.0438 -0.0418 -0.0020 -0.1075 -0.2132 107 N45 2pz 0.0296 0.3057 0.0369 -0.1097 0.1174 -0.0358 0.0351 -0.0897 0.0040 -0.0250 108 N45 2pz -0.1458 1.0048 0.1266 -0.7470 0.7718 -0.1872 0.5755 -0.6917 0.1695 -0.2681 109 N6 1s -0.0033 0.0118 0.0113 0.0003 0.0149 -0.0217 -0.0373 0.0340 -0.0005 0.0003 110 N6 2px -0.0416 0.0309 0.1922 -0.0220 0.0046 -0.0060 -0.0400 0.0060 -0.0070 0.0021 111 N6 2px -0.0813 0.0957 0.6547 0.0020 -0.0179 0.0407 -0.3836 0.1290 0.0228 0.0908 112 N6 2pz 0.0365 0.0909 -0.1213 -0.0064 0.0790 -0.0070 -0.0548 0.1294 0.0228 -0.0238 113 N6 2pz 0.0107 0.2885 -0.4119 -0.1721 0.4170 -0.0206 -0.2838 0.3991 0.1546 -0.1697 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0610 0.0683 0.0871 0.0924 0.1113 0.1496 0.1858 0.1976 0.2080 0.2204 1 FE1 1s -0.0096 -0.0027 0.0144 -0.0169 -0.0274 -0.0082 0.0899 0.0115 -0.0117 0.0054 2 FE1 1s -0.0121 -0.0124 0.0352 -0.0263 -0.0722 -0.0161 0.1570 0.0174 -0.0198 0.0127 3 FE1 1s -0.0594 0.0217 0.0117 -0.0859 -0.0047 -0.0258 0.3924 0.0631 -0.0537 0.0080 4 FE1 1s 0.9165 -0.4873 0.7641 1.3433 -1.6110 -0.4036 -2.6387 -0.7805 0.2427 0.7682 5 FE1 1s 0.4791 1.8467 6.6715 6.4181 2.7331 -4.1631 4.1018 7.5131 -2.5413 -2.7003 6 FE1 1s 0.1102 0.1021 0.7602 0.6180 0.1578 -0.1153 0.1303 0.4383 -0.0730 -0.3282 7 FE1 2px 0.0035 0.0008 0.0004 -0.0012 0.0003 -0.0019 0.0019 -0.0061 0.0040 -0.0103 8 FE1 2px 0.0251 0.0061 0.0032 -0.0086 0.0020 -0.0141 0.0140 -0.0447 0.0292 -0.0751 9 FE1 2px 0.0325 -0.0070 0.0043 -0.0122 -0.0006 0.0027 0.0094 -0.0243 0.0302 -0.0742 10 FE1 2px -0.4950 -0.0104 -0.2271 0.3946 0.0703 -0.2862 -0.0680 -0.1282 -0.7436 1.0691 11 FE1 2px -0.9630 1.4740 0.3651 0.1715 -0.1119 -0.7468 -0.1087 -0.6069 -0.6002 -0.1723 12 FE1 2pz -0.0026 -0.0001 -0.0020 -0.0046 0.0042 0.0011 0.0110 0.0056 -0.0010 -0.0050 13 FE1 2pz -0.0186 -0.0008 -0.0147 -0.0337 0.0303 0.0080 0.0800 0.0409 -0.0073 -0.0365 14 FE1 2pz -0.0066 0.0033 0.0289 -0.0009 0.0067 0.0022 0.0804 0.0522 -0.0114 -0.0575 15 FE1 2pz -0.4008 0.1575 -1.1124 -0.5598 1.1789 0.1904 -1.5842 -0.7797 0.2632 0.9128 16 FE1 2pz -0.0187 -0.4776 -2.2072 -1.5504 -0.3253 0.6362 -0.6097 -1.4387 0.3734 0.8368 17 FE1 3d0 0.0206 -0.0001 0.0602 0.0496 -0.0631 -0.0344 0.0532 0.0145 -0.0173 0.0374 18 FE1 3d0 0.0368 0.0106 0.0743 0.0757 -0.0399 -0.0084 0.0104 -0.0272 0.0063 0.0493 19 FE1 3d0 0.0607 -0.2083 0.2768 -0.1156 -0.6573 -0.0526 0.0162 1.0522 -0.1908 -1.8032 20 FE1 3d1+ 0.0419 0.0241 -0.0083 -0.0193 0.0116 -0.0193 0.0028 -0.0246 -0.0196 -0.0246 21 FE1 3d1+ 0.0409 0.0372 -0.0138 -0.0189 -0.0052 0.0120 0.0013 0.0201 -0.0111 0.0363 22 FE1 3d1+ -0.3494 -0.4832 0.0997 0.0897 0.1668 -0.0812 -0.1331 0.3792 -0.1459 0.3536 23 FE1 3d2+ 0.0180 0.0333 -0.0016 -0.0006 -0.0097 0.0010 -0.0042 0.0183 0.0085 0.0423 24 FE1 3d2+ 0.0224 0.0479 -0.0095 0.0087 -0.0020 -0.0308 0.0123 -0.0302 0.0414 -0.0117 25 FE1 3d2+ -0.4843 -0.6192 0.1884 -0.0498 0.0962 0.1153 -0.1199 0.1709 -0.2187 -0.2902 26 FE1 4f0 0.0001 0.0001 0.0022 0.0009 -0.0013 -0.0013 0.0005 0.0028 -0.0007 -0.0012 27 FE1 4f1+ -0.0004 -0.0007 0.0018 -0.0016 0.0007 0.0010 -0.0009 0.0009 -0.0008 0.0014 28 FE1 4f2+ 0.0000 -0.0004 -0.0015 0.0013 -0.0001 -0.0011 0.0001 0.0003 0.0018 0.0009 29 FE1 4f3+ -0.0002 -0.0011 0.0004 -0.0001 -0.0017 -0.0008 0.0010 -0.0002 -0.0004 0.0003 30 FE2 1s 0.0178 -0.0067 0.0214 0.0166 -0.0203 0.0095 -0.0084 -0.0100 0.0098 -0.0036 31 FE2 1s 0.0389 -0.0175 0.0520 0.0392 -0.0559 0.0113 -0.0224 -0.0263 0.0227 0.0027 32 FE2 1s 0.0498 -0.0060 0.0389 0.0353 -0.0013 0.0732 -0.0045 -0.0104 0.0247 -0.0605 33 FE2 1s -0.1338 -0.0903 0.2064 0.1194 -0.9838 -1.0607 -0.0915 -0.3992 -0.1941 1.5486 34 FE2 1s -0.9120 -1.6145 -6.7792 -7.0933 -2.0865 4.3641 -2.3037 -6.8321 2.3144 1.9883 35 FE2 1s -0.0753 -0.0635 -0.8722 -0.5689 0.0967 0.3383 -0.2680 -0.5996 0.1571 0.3157 36 FE2 2px 0.0019 -0.0152 0.0066 0.0034 0.0021 0.0024 -0.0002 -0.0076 -0.0112 -0.0022 37 FE2 2px 0.0138 -0.1124 0.0491 0.0250 0.0155 0.0175 -0.0016 -0.0563 -0.0835 -0.0166 38 FE2 2px -0.0072 -0.0559 0.0254 0.0035 0.0136 -0.0013 -0.0039 -0.0223 -0.0453 0.0004 39 FE2 2px 0.3735 1.1774 -0.4823 -0.3643 -0.2538 0.1246 0.0441 0.5341 0.8456 -0.0967 40 FE2 2px 0.6844 -0.1966 -0.2385 0.1774 -0.2240 0.4879 0.0649 0.8941 1.0296 0.5301 41 FE2 2pz 0.0010 -0.0019 0.0071 0.0045 -0.0139 -0.0147 -0.0029 0.0119 -0.0048 -0.0018 42 FE2 2pz 0.0073 -0.0142 0.0529 0.0335 -0.1034 -0.1092 -0.0215 0.0882 -0.0358 -0.0133 43 FE2 2pz 0.0242 -0.0020 0.0712 0.0624 -0.0496 -0.0441 -0.0091 0.0448 -0.0091 -0.0228 44 FE2 2pz -0.3281 -0.0350 -1.4953 -1.2763 0.7877 1.2485 -0.1511 -2.0557 0.5554 1.4072 45 FE2 2pz -0.4088 -0.4053 -2.3629 -2.2609 -0.4070 1.3073 -0.8371 -2.0819 0.6821 0.6167 46 FE2 3d0 0.0195 0.0068 0.0331 0.0361 -0.0127 0.0343 0.0297 -0.0540 0.0087 0.0379 47 FE2 3d0 0.0294 -0.0061 0.0225 0.0267 -0.0549 0.0034 -0.0467 -0.0262 0.0086 0.0191 48 FE2 3d0 -1.0213 0.0643 -1.5956 -1.3390 1.6219 -0.7684 -0.2125 0.8335 -0.2766 0.0935 49 FE2 3d1+ -0.0131 0.0177 -0.0080 0.0119 -0.0198 0.0406 0.0006 -0.0277 -0.0475 -0.0489 50 FE2 3d1+ -0.0022 -0.0675 0.0163 -0.0043 -0.0005 0.0283 -0.0031 -0.0074 -0.0247 -0.0279 51 FE2 3d1+ 0.4294 0.2312 0.0363 -0.0807 0.3330 -1.0187 0.0668 0.5240 1.4388 0.8669 52 FE2 3d2+ 0.0296 0.0070 0.0271 -0.0243 0.0349 -0.0702 -0.0032 -0.0389 -0.0337 0.0527 53 FE2 3d2+ 0.0213 -0.0148 0.0172 -0.0192 0.0322 -0.0522 0.0001 -0.0037 0.0167 -0.0197 54 FE2 3d2+ -0.3356 -0.1494 -0.4961 0.4112 -0.8038 1.7226 0.0847 0.7403 0.6190 -0.6764 55 FE2 4f0 0.0007 -0.0007 0.0007 0.0003 -0.0014 0.0003 -0.0005 0.0001 0.0008 -0.0009 56 FE2 4f1+ 0.0014 -0.0010 0.0011 -0.0012 0.0007 0.0004 -0.0003 -0.0004 -0.0023 0.0012 57 FE2 4f2+ -0.0002 -0.0008 -0.0001 -0.0002 -0.0006 0.0013 -0.0004 -0.0002 -0.0023 -0.0008 58 FE2 4f3+ 0.0012 -0.0003 0.0017 0.0013 -0.0014 -0.0009 -0.0003 -0.0004 -0.0001 0.0008 59 H1 1s 0.0069 -0.0001 -0.0083 -0.0541 0.0601 0.0295 -0.0636 0.0646 -0.0743 0.0216 60 H1 1s -0.0265 0.1051 -0.1597 -0.2004 0.4511 0.4946 -0.6696 0.9529 -0.9681 0.3400 61 H23 1s -0.0304 0.0029 -0.0873 0.0067 0.0895 -0.0069 -0.0697 0.0029 0.0955 -0.1348 62 H23 1s 0.0565 0.0106 -0.4667 0.0836 0.7957 -0.0097 -0.5980 -0.2456 1.1935 -1.7073 63 O1 1s 0.0044 0.0038 -0.0300 -0.0008 0.0630 0.0382 -0.0424 0.0381 0.0170 0.0457 64 O1 1s 0.1443 -0.1787 0.2122 0.0129 -0.3827 -0.2192 0.1535 -0.5178 -0.0874 -0.3844 65 O1 2px -0.0300 0.0568 -0.0484 0.0410 0.0250 -0.0211 0.0299 -0.1009 0.1426 -0.0016 66 O1 2px -0.0824 0.1131 -0.1124 0.0955 -0.0121 -0.1521 0.1489 -0.2334 0.3857 -0.0295 67 O1 2px 0.5140 -0.8165 0.1944 -0.3656 -0.4067 -0.6897 0.3391 -0.9045 0.2361 -0.4075 68 O1 2pz -0.0959 0.0911 -0.0212 0.0324 0.0571 -0.0147 0.0858 0.0035 0.0523 -0.0230 69 O1 2pz -0.2141 0.2090 -0.0469 0.1265 0.1706 -0.0839 0.1411 0.0778 0.1469 -0.0953 70 O1 2pz 1.8295 0.0259 -0.5821 -1.8906 -1.8752 2.2534 -0.0459 -0.2975 1.6627 -0.3803 71 O1 3d0 -0.0021 -0.0011 -0.0008 0.0058 -0.0101 0.0038 -0.0004 -0.0009 0.0053 0.0014 72 O1 3d1+ 0.0055 0.0017 -0.0029 -0.0110 -0.0003 0.0028 0.0079 -0.0026 0.0057 -0.0015 73 O1 3d2+ -0.0016 0.0005 -0.0027 -0.0079 0.0012 0.0049 -0.0084 0.0029 -0.0087 -0.0006 74 O23 1s 0.0031 0.0373 -0.0211 0.0334 0.1112 0.0518 -0.0628 -0.0827 0.0166 -0.0613 75 O23 1s -0.0682 -0.0544 0.0959 -0.0421 -0.8290 -0.2205 0.1091 0.3666 -0.0448 0.7365 76 O23 2px -0.0414 0.0697 -0.0152 0.0973 -0.1140 0.0029 0.0082 -0.0203 -0.0232 -0.1663 77 O23 2px -0.1019 0.1666 -0.0878 0.2467 -0.1627 0.0210 -0.0495 -0.0102 0.0279 -0.2692 78 O23 2px -0.1865 -2.3637 0.3525 -0.5639 0.9320 1.6993 -0.0509 -0.2684 0.3176 -1.8690 79 O23 2py 0.0167 -0.0312 0.0149 0.0119 -0.0411 -0.1570 0.0090 0.0813 0.1472 -0.0291 80 O23 2py 0.0589 0.0148 -0.0120 0.0978 0.0497 -0.3633 -0.0502 -0.0030 0.4334 -0.0363 81 O23 2py 0.6633 1.1411 -0.2325 0.0502 1.2857 -0.1521 -0.0565 -0.8561 0.5528 -0.6526 82 O23 2pz 0.0703 -0.0501 0.0229 0.0047 0.1450 0.0908 0.1430 0.0406 -0.0795 0.0039 83 O23 2pz 0.1686 -0.0720 0.0847 0.0384 0.3878 0.1760 0.2051 0.1796 -0.2393 -0.1174 84 O23 2pz -1.8891 -1.1208 -0.7447 -1.4507 -2.2396 0.2730 -0.4028 -3.5633 -0.2783 0.5472 85 O23 3d2- -0.0035 0.0013 -0.0153 -0.0067 0.0045 -0.0089 -0.0101 0.0025 0.0134 0.0039 86 O23 3d1- 0.0100 0.0032 0.0062 0.0029 0.0062 -0.0131 -0.0120 0.0054 0.0058 -0.0053 87 O23 3d0 0.0075 -0.0007 0.0108 0.0021 -0.0115 -0.0063 -0.0015 -0.0142 -0.0047 0.0139 88 O23 3d1+ 0.0065 -0.0003 -0.0011 0.0085 -0.0038 0.0101 -0.0078 0.0115 -0.0041 -0.0056 89 O23 3d2+ 0.0027 0.0112 0.0035 0.0049 -0.0024 -0.0064 0.0047 0.0083 -0.0011 0.0227 90 N12 1s -0.0011 -0.0026 -0.0180 -0.0287 -0.0005 -0.0192 0.0684 -0.0168 -0.0042 -0.0351 91 N12 2px 0.0091 -0.2109 -0.1378 0.1808 0.0307 -0.0822 -0.0456 -0.0683 -0.0673 -0.0214 92 N12 2px -0.0613 -0.6860 -0.6203 0.7342 0.1085 -0.4672 -0.5130 -0.4051 -0.3757 0.0373 93 N12 2py 0.1300 0.0967 -0.0254 0.0327 -0.0236 0.0090 -0.1101 0.0294 0.0348 -0.0581 94 N12 2py 0.3915 0.1998 -0.1505 0.0567 -0.1711 0.1615 -1.1404 0.4765 0.0301 0.0683 95 N12 2pz -0.1075 -0.0199 0.1122 -0.0728 0.0661 0.0879 -0.0166 -0.0777 0.0880 0.0310 96 N12 2pz -0.3510 -0.0553 0.2648 -0.4057 0.1426 0.6635 -0.4496 -0.8032 0.4544 1.1504 97 N3 1s -0.0070 -0.0143 -0.0131 -0.0088 -0.0033 0.0153 0.0267 0.0360 -0.0049 0.0345 98 N3 2px 0.1038 -0.0321 -0.1675 0.0446 0.0042 -0.0322 0.0805 -0.0253 -0.0210 0.0132 99 N3 2px 0.2717 -0.1532 -0.5980 0.2418 0.0530 -0.0995 0.6831 0.0645 -0.2915 0.5881 100 N3 2pz 0.0396 0.0451 -0.0572 0.0462 0.0078 -0.0041 -0.0221 -0.0639 -0.0406 0.0679 101 N3 2pz 0.0766 0.1278 -0.2336 0.0963 0.0528 -0.1104 -0.2192 -0.6199 0.0577 0.1667 102 N45 1s 0.0199 -0.0141 0.0218 0.0482 0.0353 0.0299 0.0194 0.0139 0.0527 0.0209 103 N45 2px 0.1010 -0.0254 0.0200 -0.1157 0.0413 -0.1137 -0.0177 0.0444 -0.0275 0.0258 104 N45 2px 0.5505 -0.0505 0.2891 -0.6494 0.4435 -1.3109 -0.1490 0.2003 -0.3420 0.2574 105 N45 2py -0.1126 0.0432 -0.1197 -0.0279 -0.0523 -0.0434 -0.0144 0.0924 -0.0021 -0.0210 106 N45 2py -0.6834 0.2910 -0.5986 -0.0698 -0.5381 0.0164 -0.1649 0.8456 -0.4758 -0.6813 107 N45 2pz 0.0360 -0.0313 -0.0406 -0.0640 -0.0549 0.0307 -0.0537 0.0228 -0.0741 -0.0415 108 N45 2pz -0.3261 -0.3019 -0.8371 -0.7026 0.3226 0.1818 -0.1598 0.3461 -0.1245 -0.1100 109 N6 1s -0.0030 0.0313 0.0091 0.0014 0.0235 0.0027 0.0033 -0.0298 -0.0462 -0.0101 110 N6 2px 0.0358 0.0386 0.0204 0.0330 -0.0036 0.0457 0.0116 -0.0087 0.0484 -0.0200 111 N6 2px 0.2054 0.3532 -0.0017 0.1106 -0.0925 0.6770 0.0798 -0.4809 -0.1674 -0.0665 112 N6 2pz -0.0693 -0.0202 -0.0243 -0.0572 0.0099 -0.0734 -0.0187 0.0142 0.0930 -0.0090 113 N6 2pz -0.3674 0.1578 -0.3931 -0.5735 0.4206 -0.5524 -0.0881 0.0022 0.0533 0.1282 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2476 0.2663 0.2804 0.3213 0.4019 0.4476 0.6361 0.6682 0.7279 0.7850 1 FE1 1s 0.0140 0.0027 -0.0029 -0.0018 -0.0050 0.0963 0.0357 -0.0043 0.0556 0.0040 2 FE1 1s 0.0421 0.0080 -0.0132 -0.0050 -0.0060 0.1384 0.0936 -0.0121 0.1685 0.0122 3 FE1 1s -0.0177 -0.0024 0.0200 0.0009 -0.0370 0.6016 0.0488 -0.0020 -0.0292 -0.0021 4 FE1 1s 1.7287 -0.1240 0.5465 -0.2503 0.3209 -4.9627 -0.1867 0.0022 0.4253 -0.0019 5 FE1 1s 0.6514 0.0800 4.3751 -1.7871 0.4839 -2.0070 0.9501 -0.2160 0.2400 0.2203 6 FE1 1s -0.3865 0.0010 0.0271 -0.0636 0.0625 -0.2288 -0.3190 -0.0049 0.2597 0.0349 7 FE1 2px 0.0011 -0.0031 0.0052 0.0017 -0.0139 -0.0003 0.0008 0.0017 0.0037 -0.0027 8 FE1 2px 0.0081 -0.0224 0.0379 0.0125 -0.1015 -0.0023 0.0062 0.0126 0.0278 -0.0205 9 FE1 2px 0.0142 -0.0567 0.0296 0.0086 -0.1701 -0.0074 -0.0037 -0.0097 -0.0093 0.0245 10 FE1 2px -0.3467 1.8597 -0.3367 -0.2650 2.7617 0.1277 0.0601 0.4034 0.0035 -0.2556 11 FE1 2px -0.0367 -1.0702 -0.5334 0.4351 0.7325 0.0067 -0.0778 -0.2425 -0.1591 0.2242 12 FE1 2pz -0.0083 0.0020 -0.0055 0.0013 0.0000 -0.0121 -0.0025 -0.0002 0.0223 0.0002 13 FE1 2pz -0.0607 0.0146 -0.0399 0.0091 -0.0001 -0.0881 -0.0188 -0.0017 0.1660 0.0012 14 FE1 2pz -0.0604 0.0180 -0.0717 0.0192 0.0058 -0.1382 -0.0413 0.0066 -0.1097 -0.0051 15 FE1 2pz 1.1824 -0.3200 1.6404 -0.4332 -0.1221 3.4564 1.2955 -0.1566 0.1237 0.1061 16 FE1 2pz 0.2772 -0.0828 -0.1991 0.2498 -0.1430 0.6242 0.2176 0.0516 -0.7342 -0.0891 17 FE1 3d0 -0.0292 -0.0198 0.0998 -0.0276 0.0095 0.0538 -0.0257 0.0038 -0.1517 0.0005 18 FE1 3d0 -0.1312 -0.0332 0.0886 -0.0094 -0.0029 -0.0094 0.0549 -0.0040 0.1587 -0.0045 19 FE1 3d0 0.8303 0.9903 -3.8014 0.8450 -0.1840 -0.8564 -1.0433 0.1968 -0.2793 -0.1834 20 FE1 3d1+ 0.0033 -0.1060 -0.0219 -0.0486 -0.0306 -0.0053 -0.0020 -0.0012 -0.0155 0.1155 21 FE1 3d1+ -0.0063 -0.0729 -0.0475 -0.0912 -0.0356 0.0014 0.0182 0.0273 0.0853 -0.2806 22 FE1 3d1+ 0.0760 0.1683 0.7017 2.6087 -2.0492 -0.0488 -0.0872 -0.2541 -0.0681 0.2034 23 FE1 3d2+ -0.0094 0.0533 -0.0326 -0.0776 0.0212 -0.0042 0.0016 0.0255 -0.0028 0.0178 24 FE1 3d2+ -0.0057 0.0615 -0.0282 -0.1394 0.0293 0.0030 -0.0113 -0.0608 -0.0439 0.0345 25 FE1 3d2+ 0.1911 -0.2656 0.8570 3.3069 1.6429 0.1434 -0.0077 -0.2050 0.1430 0.1847 26 FE1 4f0 -0.0005 0.0007 -0.0007 -0.0002 -0.0006 0.0068 0.0004 0.0001 -0.0027 -0.0001 27 FE1 4f1+ -0.0003 -0.0008 0.0001 0.0019 -0.0014 -0.0001 -0.0002 0.0020 -0.0003 0.0023 28 FE1 4f2+ -0.0001 0.0020 0.0000 0.0011 0.0071 0.0005 0.0001 -0.0002 0.0001 0.0014 29 FE1 4f3+ 0.0020 -0.0001 -0.0003 -0.0010 -0.0006 0.0075 0.0014 -0.0001 0.0020 0.0002 30 FE2 1s -0.0616 -0.0030 -0.0183 0.0115 -0.0013 -0.0092 0.0187 0.0012 -0.0068 -0.0015 31 FE2 1s -0.1351 -0.0113 -0.0262 0.0257 -0.0039 -0.0155 0.1113 -0.0004 -0.0383 -0.0031 32 FE2 1s -0.1859 0.0136 -0.1283 0.0383 -0.0008 -0.0569 -0.2459 0.0190 0.0746 -0.0078 33 FE2 1s 1.2295 -0.6661 3.2016 -0.8731 0.1603 0.2515 2.0683 -0.2595 -0.0053 0.1711 34 FE2 1s -0.5801 0.2718 -5.4557 2.1134 -0.6110 2.5372 -1.3897 0.2817 -0.3210 -0.2814 35 FE2 1s 0.0082 -0.0315 -0.1418 0.1129 -0.0660 0.4737 0.1182 0.0242 -0.3258 -0.0369 36 FE2 2px -0.0018 0.0073 -0.0001 0.0003 0.0095 0.0006 -0.0009 -0.0154 -0.0001 0.0021 37 FE2 2px -0.0133 0.0542 -0.0011 0.0025 0.0711 0.0047 -0.0066 -0.1172 -0.0009 0.0156 38 FE2 2px -0.0038 0.0060 -0.0048 0.0027 0.0343 0.0010 0.0056 0.0888 0.0014 -0.0133 39 FE2 2px 0.1486 -0.0397 0.3031 -0.0155 -1.5574 -0.0753 -0.0535 -0.5828 -0.0432 0.1744 40 FE2 2px 0.0623 -0.4822 -0.1255 -0.1158 -0.4604 -0.0256 0.0364 0.4480 0.0516 -0.3613 41 FE2 2pz -0.0059 -0.0021 0.0166 -0.0064 0.0013 0.0056 -0.0226 0.0010 -0.0016 0.0001 42 FE2 2pz -0.0436 -0.0158 0.1237 -0.0476 0.0098 0.0421 -0.1711 0.0079 -0.0119 0.0006 43 FE2 2pz -0.0944 -0.0053 0.0103 0.0004 0.0015 -0.0607 0.0855 -0.0044 0.0238 -0.0003 44 FE2 2pz 1.5689 -0.2349 0.3642 0.0619 -0.0925 1.6425 0.3506 -0.0512 0.1726 0.0403 45 FE2 2pz -0.2996 0.0577 -1.5859 0.6221 -0.1948 0.9685 0.3146 0.0392 -0.4635 -0.0698 46 FE2 3d0 0.0546 -0.0051 -0.0276 0.0105 -0.0067 0.1618 0.0717 0.0067 -0.2697 -0.0092 47 FE2 3d0 -0.0925 -0.0157 0.0489 -0.0157 0.0053 -0.1194 -0.1319 -0.0137 0.6103 0.0220 48 FE2 3d0 1.7005 -0.0590 1.9064 -0.5516 0.0273 0.6555 1.0426 -0.1473 -0.9073 0.0860 49 FE2 3d1+ 0.0009 0.0307 0.0189 -0.0322 -0.0272 -0.0004 -0.0108 -0.2334 -0.0098 -0.2702 50 FE2 3d1+ 0.0052 0.0053 0.0193 -0.0029 0.0501 0.0003 0.0422 0.7321 0.0172 0.6115 51 FE2 3d1+ 0.0032 -0.4374 -0.1069 1.2801 -1.5069 -0.0491 -0.1183 -1.0758 0.0002 -0.6477 52 FE2 3d2+ -0.0181 0.0323 -0.0364 0.0311 -0.0230 -0.0007 -0.0182 -0.0697 0.0125 0.4214 53 FE2 3d2+ 0.0100 0.0080 0.0407 -0.0027 0.0192 0.0010 0.0464 0.2897 -0.0278 -0.9961 54 FE2 3d2+ 0.2060 -0.5935 0.1192 -1.3087 0.3215 -0.0090 -0.0001 -0.2645 0.0087 1.0237 55 FE2 4f0 -0.0022 0.0002 -0.0028 0.0009 0.0000 -0.0055 -0.0032 0.0001 0.0020 -0.0003 56 FE2 4f1+ -0.0001 -0.0004 -0.0011 -0.0007 0.0028 0.0001 0.0001 0.0025 -0.0001 -0.0001 57 FE2 4f2+ 0.0000 0.0002 0.0006 0.0013 0.0007 0.0000 0.0001 0.0027 0.0002 -0.0007 58 FE2 4f3+ -0.0004 -0.0002 0.0007 0.0002 -0.0001 0.0001 0.0011 -0.0002 0.0003 -0.0001 59 H1 1s -0.0662 -0.1045 -0.0815 -0.0015 -0.0437 -0.0237 -0.0249 0.0860 0.0956 0.0302 60 H1 1s -1.0998 -1.8216 -1.0406 0.0401 -0.3868 1.0879 -0.1354 -0.0319 -0.0894 -0.1791 61 H23 1s -0.1271 0.1333 -0.0179 0.0286 0.0324 -0.0274 -0.0512 -0.0835 0.2259 -0.0379 62 H23 1s -2.2689 1.9997 -0.2069 0.2805 0.1490 2.2630 -0.2610 0.1102 -0.2462 0.1362 63 O1 1s -0.0405 -0.0410 -0.0317 0.0029 0.0572 -0.0442 -0.0209 0.0084 -0.0535 0.0111 64 O1 1s 0.4576 0.4479 0.2293 -0.2157 -1.1908 0.1698 0.0507 0.2477 0.0118 0.0150 65 O1 2px 0.0985 0.1759 0.0214 -0.0153 0.0217 -0.2110 0.0106 0.0614 -0.0018 0.0467 66 O1 2px 0.3234 0.6177 -0.0032 -0.0812 0.4024 -0.6275 -0.0659 -0.0273 -0.1046 0.0673 67 O1 2px 1.3742 2.4790 1.1726 -0.7305 -0.5523 -1.0617 0.2670 0.1648 -0.0624 -0.0290 68 O1 2pz 0.0746 -0.0728 -0.0475 -0.0255 -0.1136 0.0479 0.0673 0.0391 0.1047 -0.0087 69 O1 2pz 0.1913 -0.2062 -0.1794 -0.0684 -0.4388 0.1250 0.0491 -0.0490 -0.0258 -0.0004 70 O1 2pz -0.5263 0.0263 -1.8522 -1.1766 -0.1691 -0.0180 -0.8662 0.2798 0.3394 0.0053 71 O1 3d0 0.0104 0.0003 0.0083 0.0105 0.0050 0.0153 0.0063 0.0044 -0.0251 -0.0085 72 O1 3d1+ 0.0044 -0.0003 -0.0006 0.0043 0.0028 0.0018 0.0102 0.0291 0.0167 0.0138 73 O1 3d2+ 0.0017 -0.0067 -0.0085 0.0038 -0.0190 -0.0077 -0.0031 0.0255 0.0288 0.0092 74 O23 1s -0.0893 0.0326 0.0051 0.0212 -0.0518 -0.0963 -0.0424 0.0052 -0.0924 -0.0220 75 O23 1s 0.9083 -0.4052 -0.2720 0.1942 1.1288 0.5001 0.0742 -0.2442 0.0614 -0.0396 76 O23 2px -0.0970 0.0453 0.0987 0.1401 -0.0225 0.2154 0.0022 0.0124 0.0371 -0.2011 77 O23 2px -0.3286 0.1206 0.3093 0.4946 0.0153 0.6603 0.0574 0.0602 0.0353 0.2699 78 O23 2px -1.2255 1.6227 1.0226 0.5382 0.1847 1.1054 -0.2004 -0.0748 0.1598 0.6719 79 O23 2py -0.1894 0.1700 -0.0017 -0.1255 0.0093 0.3637 -0.0216 0.0678 -0.0500 0.1773 80 O23 2py -0.6685 0.5358 0.0761 -0.4457 0.3360 1.1371 0.1061 -0.0830 0.0843 -0.0769 81 O23 2py -2.7696 1.9329 -0.7183 -0.6326 -0.9724 1.7706 -0.3815 0.3379 0.0566 -0.4433 82 O23 2pz 0.1397 0.1108 -0.0427 0.0257 0.1050 0.1150 0.1300 -0.0585 0.1741 0.0289 83 O23 2pz 0.3523 0.3511 -0.1801 0.1259 0.3885 0.3151 0.1151 0.0477 -0.0804 -0.0173 84 O23 2pz -1.7488 0.4902 -4.1840 3.0887 -0.1764 0.0889 -1.9141 0.0635 0.6627 -0.2538 85 O23 3d2- 0.0011 0.0101 -0.0188 -0.0016 0.0292 -0.0092 -0.0086 -0.0185 0.0493 0.0156 86 O23 3d1- -0.0035 -0.0063 0.0124 0.0059 0.0021 -0.0027 -0.0111 0.0377 -0.0218 0.0192 87 O23 3d0 0.0148 -0.0043 -0.0034 -0.0115 -0.0057 0.0282 0.0105 -0.0035 -0.0489 0.0079 88 O23 3d1+ -0.0007 0.0059 0.0089 -0.0136 0.0058 -0.0015 -0.0070 -0.0006 -0.0234 -0.0098 89 O23 3d2+ -0.0042 -0.0078 -0.0074 -0.0054 0.0176 0.0063 0.0034 0.0196 -0.0333 0.0473 90 N12 1s 0.0002 -0.0381 0.0029 0.0007 0.0467 -0.0171 0.0253 0.0056 0.0872 -0.0184 91 N12 2px -0.0023 -0.0425 -0.0864 -0.0471 0.0267 -0.0404 -0.1029 0.0134 -0.3314 -0.0150 92 N12 2px 0.2098 0.0175 -0.9449 -1.4139 -0.5936 0.0698 0.1010 0.1717 0.4146 -0.2676 93 N12 2py 0.0312 0.0092 -0.0489 0.0956 0.0285 -0.0779 -0.2025 -0.0271 -0.6638 0.1000 94 N12 2py 0.6638 0.7106 -0.3302 1.4586 0.3652 0.2273 0.1113 0.0647 0.6459 -0.1823 95 N12 2pz -0.0581 -0.0479 0.0845 -0.0567 0.0663 -0.0469 -0.1006 -0.0622 -0.3937 0.0881 96 N12 2pz -0.7167 -0.0476 1.2945 -1.0748 0.5092 -0.0012 0.3820 0.0214 0.8751 -0.0915 97 N3 1s -0.0037 0.0418 0.0005 -0.0051 -0.0442 -0.0134 0.0045 -0.0132 0.0151 0.0252 98 N3 2px -0.0138 -0.0376 0.0576 0.0147 0.0129 0.0322 0.0684 -0.0418 0.1810 0.0776 99 N3 2px -0.4622 0.1897 0.5065 0.3827 0.1458 -0.0512 0.0331 0.1165 -0.0170 -0.2355 100 N3 2pz -0.0496 -0.0111 0.0296 0.0549 -0.0707 -0.0396 -0.0518 0.1156 -0.1815 -0.1632 101 N3 2pz -0.2264 -0.6692 0.8079 0.5759 -0.2971 0.0160 0.1583 -0.2192 0.4038 0.3134 102 N45 1s 0.0156 -0.0210 -0.0086 0.0114 -0.0172 -0.0114 0.0890 -0.0922 -0.0137 0.0119 103 N45 2px 0.0750 -0.0111 0.0910 -0.0048 -0.0527 0.0688 -0.3729 0.0128 0.0407 -0.1152 104 N45 2px -0.0461 0.2409 0.3677 0.4932 -0.3452 -0.1653 0.5306 -0.7178 -0.2111 -0.1964 105 N45 2py 0.1384 -0.0222 0.1593 -0.1201 0.0410 0.1274 -0.6271 0.4901 0.0854 0.0325 106 N45 2py 0.1332 -0.0012 0.8270 -0.9160 0.2059 -0.2770 0.9950 -0.6415 -0.3795 0.4343 107 N45 2pz -0.0552 0.0405 -0.0203 -0.0066 -0.0130 -0.0618 0.3652 -0.3228 -0.1116 0.1014 108 N45 2pz 0.6846 -0.0398 0.5883 -0.5157 0.3229 0.2407 -0.6292 0.6602 -0.0377 0.0044 109 N6 1s 0.0057 0.0196 0.0045 -0.0062 0.0167 -0.0046 0.0535 0.0817 -0.0064 -0.0072 110 N6 2px -0.0665 -0.0152 -0.0649 0.0037 -0.0072 -0.0758 0.4159 0.3674 -0.0456 -0.0096 111 N6 2px -0.0282 0.1374 -0.3435 -0.1306 -0.0513 0.1514 -0.6336 -0.7411 0.1916 0.1984 112 N6 2pz -0.0188 -0.0232 -0.0156 0.0370 -0.0010 -0.0295 0.2061 0.2784 -0.0484 -0.0881 113 N6 2pz 0.3194 0.0561 0.2885 0.2678 -0.3130 0.1102 -0.4058 -0.6325 -0.0295 -0.0005 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8396 0.8832 0.9330 1.0664 1.1579 1.1734 1.1878 1.1990 1.2238 1.2649 1 FE1 1s -0.0249 0.0068 0.0021 -0.0015 0.0277 0.0254 -0.0027 -0.0075 -0.0030 0.0385 2 FE1 1s 0.0106 0.0417 0.0092 -0.0058 0.0910 0.0867 -0.0118 -0.0074 -0.0092 0.0925 3 FE1 1s -0.3916 -0.1014 -0.0141 0.0053 -0.0231 -0.0351 0.0136 -0.0626 -0.0021 0.0818 4 FE1 1s 2.1675 0.5438 0.0745 -0.0390 -0.8997 -0.6906 0.0887 0.3121 0.1547 0.1411 5 FE1 1s -0.3955 -0.2713 -0.0555 -0.0866 -2.1922 -2.1089 0.5004 -0.9763 0.2544 -1.0815 6 FE1 1s 0.1528 0.1647 0.0229 0.0234 0.2397 0.1262 0.0533 -0.2121 -0.0169 -0.1381 7 FE1 2px 0.0054 -0.0203 -0.0012 0.0011 -0.0059 0.0075 -0.0005 -0.0034 -0.0056 0.0003 8 FE1 2px 0.0402 -0.1526 -0.0086 0.0086 -0.0446 0.0569 -0.0038 -0.0258 -0.0431 0.0020 9 FE1 2px -0.0159 0.0771 0.0061 -0.0050 0.0284 -0.0325 0.0035 0.0167 0.0380 -0.0037 10 FE1 2px -0.0547 0.0157 0.2242 0.0769 -0.6641 0.5346 -0.9228 -0.2653 -0.7300 0.0313 11 FE1 2px -0.2025 0.7300 0.0738 0.2767 0.0264 -0.0386 0.3561 0.1148 0.1194 0.0143 12 FE1 2pz 0.0110 0.0054 0.0011 -0.0008 -0.0015 0.0015 -0.0012 0.0046 -0.0006 -0.0073 13 FE1 2pz 0.0823 0.0404 0.0081 -0.0063 -0.0116 0.0116 -0.0091 0.0345 -0.0044 -0.0552 14 FE1 2pz 0.0812 -0.0033 -0.0029 0.0037 0.0008 -0.0104 0.0012 0.0072 0.0037 -0.0530 15 FE1 2pz -1.9207 -0.3282 -0.0509 0.0252 0.4834 0.2945 0.0663 -0.6731 -0.0759 0.7260 16 FE1 2pz -0.8270 -0.4474 -0.0611 -0.0119 -0.0613 0.0278 -0.0940 0.1022 -0.0419 0.1854 17 FE1 3d0 0.3421 0.0639 0.0043 0.0056 0.2555 0.2165 -0.0147 -0.1647 -0.0408 0.3445 18 FE1 3d0 -0.5283 -0.1155 -0.0099 -0.0110 -0.6337 -0.5427 0.0454 0.3571 0.0990 -0.8121 19 FE1 3d0 1.4688 -0.0251 0.0021 -0.0283 0.7719 0.8826 -0.3096 0.2378 -0.2018 -0.1049 20 FE1 3d1+ -0.0268 0.0498 0.1207 -0.3566 -0.1396 0.1344 -0.0799 -0.0318 -0.1459 -0.0124 21 FE1 3d1+ 0.1141 -0.3105 -0.2721 0.6948 0.4516 -0.4216 0.2816 0.1145 0.4504 0.0173 22 FE1 3d1+ -0.1655 0.9805 0.4143 -0.8330 -0.0466 0.2453 0.6196 0.1646 0.0718 -0.1579 23 FE1 3d2+ 0.0058 -0.0362 0.0922 -0.4326 0.1264 -0.0677 0.1908 0.0481 0.0639 -0.0146 24 FE1 3d2+ -0.0656 0.2319 -0.1347 0.9728 -0.3935 0.2384 -0.5076 -0.1416 -0.2399 0.0425 25 FE1 3d2+ 0.0882 -0.1545 0.2157 -1.3399 -0.0567 0.2539 0.3393 0.0932 -0.2076 -0.1506 26 FE1 4f0 0.0043 0.0009 0.0002 -0.0003 -0.0075 -0.0063 0.0009 0.0023 0.0010 -0.0066 27 FE1 4f1+ -0.0002 -0.0003 0.0037 0.0004 0.0002 0.0004 -0.0001 0.0001 0.0003 0.0003 28 FE1 4f2+ -0.0002 -0.0005 0.0011 -0.0001 -0.0033 0.0026 -0.0008 -0.0008 -0.0030 0.0004 29 FE1 4f3+ -0.0042 -0.0005 0.0000 0.0001 -0.0024 -0.0027 0.0011 -0.0021 0.0004 0.0041 30 FE2 1s 0.0160 0.0040 0.0015 -0.0008 -0.0070 -0.0002 -0.0062 0.0421 0.0016 -0.0440 31 FE2 1s 0.0419 0.0104 0.0040 -0.0021 -0.0166 0.0038 -0.0203 0.1345 0.0052 -0.1243 32 FE2 1s 0.0424 0.0104 0.0026 -0.0015 -0.0191 -0.0157 0.0033 -0.0121 -0.0012 -0.0646 33 FE2 1s -1.2929 -0.0704 -0.0274 0.0237 -0.5817 -0.6865 0.2880 -0.6124 0.1487 1.1231 34 FE2 1s 0.3074 0.0866 0.0372 0.0485 1.9381 1.9006 -0.4139 0.4828 -0.3154 1.0998 35 FE2 1s -0.1512 -0.1358 -0.0187 -0.0095 -0.0405 0.0482 -0.1094 0.4133 0.0150 0.0799 36 FE2 2px 0.0004 -0.0057 0.0111 -0.0006 -0.0061 0.0064 -0.0021 -0.0019 -0.0001 0.0008 37 FE2 2px 0.0030 -0.0436 0.0850 -0.0047 -0.0471 0.0499 -0.0159 -0.0150 -0.0011 0.0061 38 FE2 2px -0.0029 0.0296 -0.0520 -0.0063 0.0367 -0.0374 0.0151 0.0126 0.0011 -0.0046 39 FE2 2px 0.0032 0.0899 -0.0846 0.0826 0.0031 -0.0012 -0.0659 -0.0199 0.1380 -0.0438 40 FE2 2px 0.0218 0.0001 -0.3715 0.0487 0.2210 -0.2977 0.0736 0.0724 -0.3317 0.0435 41 FE2 2pz 0.0069 0.0005 -0.0001 -0.0001 -0.0057 -0.0057 0.0012 -0.0023 0.0008 -0.0054 42 FE2 2pz 0.0529 0.0040 -0.0007 -0.0011 -0.0443 -0.0444 0.0090 -0.0182 0.0065 -0.0418 43 FE2 2pz -0.0388 -0.0018 0.0012 -0.0004 -0.0083 0.0027 -0.0079 0.0565 0.0017 -0.0485 44 FE2 2pz -0.9886 -0.0651 -0.0083 0.0289 0.4609 0.2644 0.1330 -0.8032 -0.0761 1.2728 45 FE2 2pz 0.1643 0.0165 0.0009 0.0125 0.4685 0.5503 -0.2425 0.8106 -0.0093 0.5746 46 FE2 3d0 0.3515 0.0402 0.0040 -0.0073 -0.1631 -0.1314 0.0163 0.0478 0.0168 -0.2134 47 FE2 3d0 -0.8692 -0.0948 -0.0086 0.0205 0.4605 0.3664 -0.0323 -0.1986 -0.0528 0.6783 48 FE2 3d0 0.1383 -0.1096 -0.0450 -0.0103 -0.2312 -0.3471 0.2158 -0.9430 -0.0198 -0.2368 49 FE2 3d1+ -0.0202 0.1167 -0.3347 -0.1517 -0.0366 0.0512 0.0200 -0.0012 -0.0190 -0.0053 50 FE2 3d1+ 0.0315 -0.2116 0.7146 0.3609 0.0879 -0.1382 -0.0706 0.0006 0.0166 0.0159 51 FE2 3d1+ -0.0436 0.4636 -0.2263 -0.2583 -0.1639 0.3848 0.5176 0.0941 0.1926 -0.0993 52 FE2 3d2+ 0.0353 -0.1051 -0.3021 -0.0309 0.0371 -0.0551 -0.0471 -0.0092 -0.0162 0.0046 53 FE2 3d2+ -0.0944 0.3186 0.6785 0.0739 -0.0934 0.1351 0.1196 0.0263 0.0142 -0.0120 54 FE2 3d2+ 0.1533 -0.8473 -0.5675 0.0450 0.3298 -0.5682 -0.5582 -0.0955 -0.0858 0.0993 55 FE2 4f0 -0.0001 -0.0003 0.0004 0.0000 -0.0071 -0.0057 0.0008 0.0032 0.0012 -0.0138 56 FE2 4f1+ -0.0003 0.0005 0.0016 -0.0021 -0.0005 0.0011 0.0032 0.0006 -0.0027 0.0002 57 FE2 4f2+ 0.0002 0.0002 0.0008 0.0000 0.0027 -0.0032 0.0005 0.0005 -0.0028 -0.0001 58 FE2 4f3+ -0.0006 0.0001 0.0001 -0.0001 -0.0008 0.0004 -0.0004 0.0035 0.0007 0.0019 59 H1 1s 0.0297 0.1806 0.0983 -0.0563 -0.6380 -0.1250 -0.4954 -0.2974 -0.0717 0.3549 60 H1 1s -0.1807 -0.1295 -0.3198 0.2945 1.7003 -0.0269 1.3507 0.7385 0.5314 -0.7640 61 H23 1s 0.1526 -0.0830 -0.0696 0.0017 -0.5436 -0.8925 0.8026 -0.2465 0.1876 0.8289 62 H23 1s -0.4529 -0.1401 0.2752 -0.2094 0.8065 2.2858 -2.0211 0.3166 -0.8589 -1.7783 63 O1 1s -0.0191 0.0161 0.0988 0.0417 -0.0226 0.0489 -0.0702 -0.0028 -0.0591 0.0724 64 O1 1s -0.3042 0.0418 0.1474 0.0275 0.0249 -0.2005 0.0707 -0.0313 0.1909 0.1877 65 O1 2px -0.0209 -0.0015 0.1321 0.0023 0.2708 -0.0457 0.1902 0.1626 0.0866 -0.2226 66 O1 2px 0.2480 0.1564 0.0595 0.0462 -0.6105 0.3953 -0.5496 -0.2822 -0.4505 0.2829 67 O1 2px 0.3059 -0.1630 0.4517 -0.0620 -1.0635 0.1063 -0.9527 -0.6378 -0.1871 0.3513 68 O1 2pz 0.0444 -0.0820 0.2089 0.0068 -0.0113 0.0720 0.0090 0.0727 -0.0657 0.0322 69 O1 2pz -0.2018 -0.0971 -0.0986 -0.0788 0.1888 -0.2595 0.2061 -0.0034 0.2444 -0.0534 70 O1 2pz 0.7711 -0.5127 -0.4520 0.5424 0.7431 0.3652 -0.6996 0.0977 -0.0379 0.1881 71 O1 3d0 -0.0047 -0.0026 0.0142 0.0608 0.0736 0.0180 0.0331 0.0039 0.0092 0.0271 72 O1 3d1+ -0.0241 -0.0196 0.0565 -0.0039 0.0035 0.0042 0.0053 -0.0058 0.0042 -0.0058 73 O1 3d2+ -0.0135 0.0216 0.0302 -0.0100 -0.0824 -0.0367 -0.0635 -0.0338 0.0017 0.0395 74 O23 1s -0.0102 -0.0551 -0.1052 -0.0353 0.0811 0.0016 0.0498 0.0329 0.0568 0.1489 75 O23 1s -0.5706 -0.2891 -0.1739 -0.0371 -0.3640 -0.0922 0.0001 -0.1650 -0.1717 0.4442 76 O23 2px 0.0672 -0.1770 -0.0108 0.0878 -0.0092 -0.1921 0.0653 -0.0757 -0.0248 0.2399 77 O23 2px -0.3662 0.2221 0.0543 0.0829 -0.1706 0.2456 -0.2030 0.0315 -0.0739 -0.2909 78 O23 2px -0.0258 -1.2789 0.3315 -1.0152 0.2033 0.7849 -0.9087 0.1020 -0.3536 -0.4710 79 O23 2py -0.0103 0.1293 0.1683 -0.0623 -0.0646 -0.3138 0.3156 -0.0720 0.1704 0.3997 80 O23 2py -0.5417 -0.1543 0.0159 0.0118 -0.3748 0.5722 -0.6246 -0.0720 -0.5420 -0.4580 81 O23 2py -0.5833 0.4352 0.3285 0.5821 0.3568 1.2100 -1.0649 0.3893 -0.1675 -0.7509 82 O23 2pz 0.0219 0.1638 -0.1894 -0.0187 0.0393 0.0068 -0.0635 0.1664 0.0868 0.0358 83 O23 2pz -0.4548 -0.1472 0.0556 0.0913 -0.2869 0.1078 -0.1538 -0.2396 -0.2637 -0.0514 84 O23 2pz 1.1569 1.2530 0.5973 -0.4899 1.1830 1.5295 0.2981 0.7017 -0.2233 0.0689 85 O23 3d2- -0.0173 -0.0053 -0.0057 -0.0607 -0.0885 -0.1040 0.1036 -0.0250 0.0025 0.0843 86 O23 3d1- 0.0540 -0.0411 0.0402 0.0229 -0.0232 0.0143 -0.0132 -0.0006 -0.0002 0.0065 87 O23 3d0 -0.0076 -0.0092 -0.0175 -0.0533 0.0827 0.1117 -0.0564 -0.0219 -0.0290 0.0395 88 O23 3d1+ 0.0139 0.0432 0.0433 -0.0511 0.0182 -0.0231 0.0211 0.0143 0.0084 -0.0026 89 O23 3d2+ 0.0037 0.0182 0.0427 -0.1111 0.0538 0.0661 -0.0386 0.0205 -0.0301 -0.0534 90 N12 1s 0.0735 -0.0536 -0.0087 -0.0115 0.0029 0.0009 -0.0050 0.0045 0.0006 -0.0164 91 N12 2px -0.1896 0.0095 0.0016 0.1572 0.1233 -0.1057 -0.0700 -0.0466 -0.0860 0.0680 92 N12 2px 0.3927 -0.3920 -0.0795 0.2129 0.3214 -0.0178 0.0904 0.0578 0.2112 -0.0183 93 N12 2py -0.4222 0.2641 0.0378 -0.0460 0.0151 0.0699 0.1703 -0.0983 0.1052 0.2550 94 N12 2py 0.5616 -0.1995 0.0247 -0.3150 0.2167 0.3569 -0.1405 0.0606 -0.1639 -0.2351 95 N12 2pz -0.2993 0.1725 -0.0061 0.0954 -0.0802 -0.2065 0.0147 0.1295 0.0317 -0.1308 96 N12 2pz 0.4529 -0.2265 -0.0654 0.0457 0.0033 -0.0476 -0.1009 -0.1253 0.0085 0.1634 97 N3 1s 0.0042 0.0950 0.0143 0.0125 0.0015 -0.0005 0.0075 0.0057 0.0021 -0.0083 98 N3 2px 0.0366 0.3211 0.0654 -0.0502 -0.1549 0.0544 -0.0214 0.0399 -0.0269 -0.0058 99 N3 2px -0.0455 -0.3990 -0.0353 -0.1114 -0.0062 -0.2000 0.1206 0.0077 0.1059 -0.0216 100 N3 2pz -0.0525 -0.5762 -0.0541 -0.1236 -0.1983 0.0846 -0.1331 -0.0540 -0.0918 0.0713 101 N3 2pz 0.0440 1.0751 0.1785 0.0155 0.1040 -0.0751 0.3365 0.1041 0.1449 -0.0674 102 N45 1s -0.0139 -0.0260 0.0225 0.0031 -0.0041 0.0035 -0.0014 -0.0013 0.0154 0.0188 103 N45 2px 0.0462 0.0951 -0.0176 -0.0645 0.3541 -0.6232 -0.2722 0.3741 -0.9255 0.1192 104 N45 2px -0.0312 0.0907 0.1437 -0.0157 -0.4903 0.6198 0.4112 -0.2881 0.9345 -0.2113 105 N45 2py 0.0850 0.0752 -0.3452 0.0397 -0.3597 0.4881 0.3372 0.5022 0.1327 0.0725 106 N45 2py 0.0211 -0.3996 -0.0125 -0.0071 0.1258 -0.6358 -0.4571 -0.4603 -0.0311 -0.1438 107 N45 2pz -0.0010 -0.1420 0.1948 0.1530 -0.2402 0.2582 0.1987 0.9285 -0.2826 0.4349 108 N45 2pz 0.1739 0.0205 -0.0984 -0.0089 0.3099 -0.2901 -0.1624 -1.1269 0.0936 -0.5410 109 N6 1s -0.0135 0.0191 -0.0238 -0.0030 0.0028 -0.0069 -0.0007 0.0028 -0.0129 0.0112 110 N6 2px -0.0786 0.1081 -0.3070 0.0212 -0.0436 0.0731 0.3194 -0.1914 -0.4173 -0.0566 111 N6 2px 0.0661 -0.1940 0.0962 -0.0157 0.1006 0.0689 -0.3412 0.1137 0.4358 0.1040 112 N6 2pz -0.0216 0.0847 -0.2130 -0.1763 0.1174 -0.1841 -0.4551 0.3293 0.4113 0.2265 113 N6 2pz 0.1041 0.0093 0.1008 0.0177 -0.1028 0.2598 0.4579 -0.4534 -0.2680 -0.3246 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2703 1.2988 1.3359 1.3566 1.4010 1.4269 1.4838 1.5312 1.7024 2.1277 1 FE1 1s -0.0016 0.0024 0.0022 0.0008 -0.0020 0.0074 0.0003 0.0021 -0.0199 -0.0010 2 FE1 1s -0.0120 0.0075 -0.0020 0.0272 -0.0110 0.0173 -0.0006 0.0050 -0.1666 -0.0035 3 FE1 1s 0.0309 0.0027 0.0449 -0.1284 0.0337 0.0685 0.0099 0.0105 0.5551 0.0011 4 FE1 1s -0.0531 -0.1455 -0.2951 0.8124 -0.2160 -0.9043 -0.0938 -0.1476 -4.2285 0.0133 5 FE1 1s 0.2408 -0.2086 -0.2751 0.2453 0.5280 1.4901 0.1300 0.0093 0.8498 0.0276 6 FE1 1s 0.0096 -0.0613 -0.1272 0.2622 0.0558 0.1019 -0.0198 -0.0195 -0.1185 0.0026 7 FE1 2px -0.0253 -0.0190 -0.0001 0.0008 0.0253 -0.0081 -0.0195 0.0260 0.0004 -0.0433 8 FE1 2px -0.1930 -0.1457 -0.0010 0.0058 0.1943 -0.0620 -0.1496 0.2006 0.0031 -0.3418 9 FE1 2px 0.1528 0.1107 -0.0062 -0.0050 -0.1123 0.0316 0.1493 -0.1073 -0.0036 0.4225 10 FE1 2px -0.9658 -0.8548 -0.0219 0.0322 0.4881 -0.1212 0.3532 -0.1945 0.0222 -1.0204 11 FE1 2px -0.3486 -0.0643 0.4896 0.0394 -0.1023 0.0552 -0.3442 0.1445 -0.0216 -0.2224 12 FE1 2pz -0.0034 0.0036 0.0026 -0.0047 -0.0017 0.0084 0.0014 0.0030 0.0186 -0.0003 13 FE1 2pz -0.0259 0.0276 0.0197 -0.0360 -0.0132 0.0648 0.0106 0.0228 0.1454 -0.0026 14 FE1 2pz 0.0103 -0.0179 -0.0221 0.0365 0.0203 -0.0150 -0.0074 -0.0186 -0.1974 0.0031 15 FE1 2pz 0.1421 0.0168 0.1641 -0.4487 0.1552 0.5724 0.0603 0.0885 2.9257 -0.0132 16 FE1 2pz -0.0200 0.1466 0.2755 -0.5446 -0.1913 -0.4800 0.0257 0.0234 0.2835 -0.0054 17 FE1 3d0 0.0126 0.0297 0.0773 -0.1481 -0.0046 0.0023 0.0021 0.0083 0.1127 -0.0004 18 FE1 3d0 -0.0183 -0.0666 -0.1689 0.2970 0.0526 0.1186 0.0051 -0.0108 -0.1950 0.0015 19 FE1 3d0 -0.2066 0.3667 0.4923 -0.9654 -0.0861 0.0733 0.0381 0.0472 -2.0473 0.0003 20 FE1 3d1+ -0.1551 -0.1220 0.0832 0.0006 0.0343 0.0095 -0.2190 -0.2596 0.0068 -0.0221 21 FE1 3d1+ 0.6754 0.5174 -0.1904 0.0351 -0.1987 0.0160 0.5983 0.4250 -0.0149 0.1435 22 FE1 3d1+ 0.5490 -0.1420 0.5860 -0.0603 0.2063 -0.1286 -0.3947 -0.1938 -0.0075 0.1718 23 FE1 3d2+ 0.1822 -0.0265 -0.0331 -0.0207 -0.0006 -0.0265 0.1234 0.2447 -0.0057 0.0104 24 FE1 3d2+ -0.7415 -0.1168 0.1894 0.0733 0.1750 0.0144 -0.2665 -0.4823 0.0142 -0.0919 25 FE1 3d2+ 1.0334 -0.1085 0.8330 0.3039 0.2361 -0.1299 0.8099 -0.2992 0.0092 -0.3207 26 FE1 4f0 -0.0004 -0.0007 -0.0011 0.0025 -0.0008 0.0003 0.0002 0.0008 0.0113 0.0001 27 FE1 4f1+ 0.0029 0.0000 0.0008 0.0018 -0.0050 0.0017 0.0118 -0.0063 0.0001 0.0000 28 FE1 4f2+ -0.0103 0.0010 0.0053 0.0021 0.0090 -0.0022 -0.0080 -0.0014 0.0005 -0.0096 29 FE1 4f3+ 0.0010 -0.0004 -0.0002 -0.0019 0.0027 0.0062 0.0002 0.0002 0.0106 -0.0001 30 FE2 1s -0.0095 0.0022 -0.0080 0.0259 -0.0229 -0.0555 -0.0028 0.0005 0.0145 -0.0007 31 FE2 1s -0.0281 0.0061 -0.0246 0.0805 -0.0714 -0.1773 -0.0099 0.0014 0.0419 -0.0030 32 FE2 1s -0.0084 0.0055 -0.0017 0.0044 -0.0053 0.0061 0.0039 0.0003 0.0092 0.0024 33 FE2 1s 0.2799 -0.2887 -0.1994 0.3211 0.2390 0.2573 -0.0175 -0.0463 1.0628 -0.0028 34 FE2 1s -0.2128 0.3297 0.4943 -0.7468 -0.5251 -1.3244 -0.0805 0.0371 -0.3349 -0.0230 35 FE2 1s -0.0256 0.0434 0.0873 -0.1767 -0.0443 -0.1021 0.0077 0.0140 0.1558 -0.0044 36 FE2 2px -0.0157 -0.0014 -0.0023 0.0003 0.0193 -0.0058 -0.0031 0.0189 0.0007 0.1341 37 FE2 2px -0.1216 -0.0109 -0.0180 0.0023 0.1507 -0.0454 -0.0242 0.1488 0.0056 1.0813 38 FE2 2px 0.0966 -0.0009 0.0314 0.0045 -0.1422 0.0442 0.0801 -0.1885 -0.0053 -1.3378 39 FE2 2px 0.3988 0.1313 -0.0487 -0.0391 -0.0977 0.0107 -0.6259 0.3958 -0.0081 1.2396 40 FE2 2px -0.1844 0.0934 0.0531 0.0622 0.1304 -0.0211 0.0852 -0.0761 0.0059 0.3753 41 FE2 2pz 0.0006 -0.0007 -0.0012 0.0011 0.0027 0.0079 0.0007 0.0000 0.0084 -0.0008 42 FE2 2pz 0.0050 -0.0058 -0.0093 0.0083 0.0214 0.0620 0.0057 -0.0001 0.0663 -0.0067 43 FE2 2pz -0.0153 0.0048 -0.0072 0.0322 -0.0429 -0.1086 -0.0067 0.0007 -0.0216 0.0078 44 FE2 2pz 0.2011 -0.0671 0.1149 -0.3200 0.2208 0.4164 0.0017 0.0050 0.8134 -0.0068 45 FE2 2pz -0.0422 0.0324 0.1150 -0.2016 -0.0281 -0.1382 -0.0266 0.0096 0.0744 -0.0129 46 FE2 3d0 -0.0129 -0.0038 -0.0291 0.0529 -0.0008 0.0211 0.0027 0.0018 -0.0005 0.0002 47 FE2 3d0 0.0466 0.0122 0.1016 -0.1995 0.0252 0.0027 -0.0050 -0.0002 0.1371 -0.0022 48 FE2 3d0 0.1049 -0.0311 -0.0604 0.0913 -0.0237 -0.0472 0.0268 -0.0169 0.0965 0.0161 49 FE2 3d1+ 0.0297 -0.0014 0.0578 0.0280 -0.0033 0.0027 0.0802 -0.0929 0.0009 0.0014 50 FE2 3d1+ -0.1309 0.0084 -0.1648 -0.0811 0.0693 -0.0254 -0.3170 0.3498 -0.0028 -0.0048 51 FE2 3d1+ 0.6192 -0.0424 0.1696 -0.0831 -0.0864 -0.0246 -0.3836 0.0217 -0.0173 0.5653 52 FE2 3d2+ 0.0043 -0.0235 -0.0254 0.0030 -0.0458 0.0129 0.0811 -0.0103 0.0003 -0.0005 53 FE2 3d2+ -0.0647 0.0353 0.0619 -0.0236 0.1662 -0.0508 -0.2786 0.0758 -0.0022 -0.0073 54 FE2 3d2+ -0.0186 0.4395 -0.1805 0.1984 -0.2919 0.1631 0.1511 0.0066 0.0183 0.3143 55 FE2 4f0 -0.0004 -0.0003 -0.0018 0.0027 0.0018 0.0058 0.0001 0.0000 -0.0118 -0.0001 56 FE2 4f1+ -0.0007 -0.0008 0.0031 0.0011 -0.0026 0.0011 0.0082 -0.0130 0.0002 -0.0063 57 FE2 4f2+ -0.0006 -0.0038 -0.0010 -0.0008 -0.0035 0.0006 0.0127 -0.0073 -0.0001 -0.0040 58 FE2 4f3+ -0.0002 -0.0003 -0.0002 0.0016 -0.0022 -0.0061 -0.0002 -0.0001 0.0055 -0.0002 59 H1 1s 0.7681 0.1294 -0.1509 0.0035 -0.0939 -0.0143 0.2538 -0.0139 0.3548 -0.0251 60 H1 1s -1.1167 0.3178 0.4141 -0.2622 -0.3673 0.2877 -0.3881 -0.6027 0.8580 0.2901 61 H23 1s -0.5825 -0.2434 0.1859 -0.0902 0.1221 -0.0646 -0.2564 0.0185 0.7075 0.0193 62 H23 1s 0.6389 0.1409 -0.1862 -0.2064 0.1669 0.1326 0.4796 0.7890 1.7182 -0.3010 63 O1 1s -0.0176 -0.0498 -0.0806 -0.0646 0.0162 -0.0825 0.0376 -0.0214 -0.3129 -0.2261 64 O1 1s 0.4514 0.1923 -0.2306 -0.2130 0.0533 -0.1313 0.1266 0.4661 -0.1804 -0.2436 65 O1 2px 0.0244 0.1729 0.1234 -0.0269 -0.3540 0.1695 0.0068 -0.6024 0.5180 0.0441 66 O1 2px -0.7316 -0.6329 -0.1224 0.0987 0.7285 -0.3373 -0.3734 0.7624 -1.6627 -0.1621 67 O1 2px 0.8714 -0.1171 -0.4871 0.0229 0.0053 -0.1862 0.2446 0.2287 -0.6555 -0.2220 68 O1 2pz -0.2238 -0.2895 0.0252 0.2077 -0.1196 -0.5430 0.6918 -0.1102 0.0362 -0.0193 69 O1 2pz 0.6109 0.5803 -0.1451 -0.4013 0.1355 0.9396 -1.0935 0.4267 -0.0351 0.2308 70 O1 2pz -0.4931 -0.0187 -0.0528 0.2449 -0.4959 -0.3965 0.5025 0.0693 -0.5474 0.6962 71 O1 3d0 -0.0662 0.0117 0.0275 -0.0181 0.0285 -0.0140 -0.0337 0.0331 -0.0142 0.1525 72 O1 3d1+ 0.0070 -0.0087 -0.0113 -0.0106 0.0357 0.0567 -0.1131 0.0893 -0.0253 -0.1639 73 O1 3d2+ 0.1407 0.0439 -0.0118 0.0057 -0.0282 0.0132 0.0429 -0.0438 0.0869 0.1685 74 O23 1s 0.0393 0.0406 0.1114 0.0217 -0.0271 -0.1199 -0.0593 -0.0169 -0.6199 0.2202 75 O23 1s -0.3575 -0.1944 0.3742 -0.0947 -0.0361 -0.0480 -0.1334 -0.4898 -0.3135 0.2315 76 O23 2px 0.0298 -0.5863 -0.6550 -0.3397 -0.7354 0.1743 -0.1628 -0.3411 -0.5171 0.0945 77 O23 2px -0.2621 0.7574 1.1429 0.4607 1.2316 -0.2294 0.1780 0.3662 1.6759 -0.2256 78 O23 2px 1.2856 0.0886 -0.5711 0.0821 -0.5572 0.2865 0.7948 -0.0048 0.6771 -0.2666 79 O23 2py 0.1448 0.4163 0.4687 0.2828 0.0986 -0.0360 0.0647 -0.5819 -0.8760 0.0041 80 O23 2py -0.8426 -0.9654 -0.6281 -0.5811 0.0063 0.1371 -0.4342 0.8852 2.8651 -0.0839 81 O23 2py -0.0127 0.0020 -0.2046 -0.1099 0.3294 0.1225 -0.1411 0.3834 1.1395 -0.1170 82 O23 2pz 0.1063 0.3080 -0.1427 0.3145 -0.4568 -0.9705 -0.7517 0.0768 0.0680 0.0201 83 O23 2pz -0.4211 -0.5965 0.3644 -0.5310 0.8498 1.6901 1.2080 -0.3584 -0.0395 -0.2348 84 O23 2pz 0.1072 0.2696 0.1879 -0.1018 -0.1587 -1.2300 -0.6514 -0.0802 -1.1300 -0.7096 85 O23 3d2- -0.1034 -0.0903 -0.0079 -0.0368 0.0051 0.0076 -0.0647 0.0410 0.1463 0.0273 86 O23 3d1- -0.0144 0.0263 -0.0026 0.0163 -0.0145 -0.1106 -0.1271 0.0480 0.0421 0.0119 87 O23 3d0 0.0662 -0.0015 -0.0020 -0.0337 -0.0275 -0.0058 0.0296 -0.0368 -0.0267 -0.1523 88 O23 3d1+ 0.0130 -0.0405 -0.0039 -0.0232 -0.0465 -0.0628 -0.0126 0.0925 0.0198 -0.3360 89 O23 3d2+ 0.0544 -0.0364 -0.0425 -0.0283 -0.0658 0.0097 -0.0288 -0.0271 -0.0856 0.3833 90 N12 1s 0.0192 0.0205 -0.0048 0.0139 0.0176 0.0177 0.0058 -0.0110 -0.0175 0.0006 91 N12 2px 0.2859 -0.6515 0.7045 0.5528 -0.4210 0.1699 -0.1676 0.3029 0.0786 0.0534 92 N12 2px -0.2401 0.7261 -0.9478 -0.6515 0.3076 -0.0617 -0.0726 -0.1144 -0.2854 -0.0304 93 N12 2py -0.2719 0.2784 -0.6723 0.3876 -0.0353 0.0530 0.1451 0.0559 0.1497 -0.0437 94 N12 2py 0.4936 -0.1304 0.8053 -0.3068 0.2454 -0.0011 0.2905 -0.1205 -0.5005 -0.0232 95 N12 2pz 0.1191 -0.0497 0.3220 -0.9998 0.0208 -0.4834 0.0632 0.0136 -0.0178 -0.0037 96 N12 2pz -0.0482 -0.0923 -0.6978 1.2789 -0.0511 0.3435 0.0610 0.0480 0.2959 -0.0436 97 N3 1s -0.0163 -0.0289 -0.0056 -0.0025 0.0015 0.0107 -0.0070 0.0063 -0.0078 -0.0003 98 N3 2px -0.3301 0.2877 0.1724 -0.1249 -0.5268 0.2275 0.1596 0.3651 -0.1243 -0.0126 99 N3 2px 0.5054 -0.0898 -0.1758 0.1824 0.4831 -0.2862 0.1374 -0.2657 0.3163 -0.0330 100 N3 2pz -0.1712 0.3170 0.1681 -0.0443 -0.2460 -0.0037 0.0112 0.0366 -0.0017 0.0034 101 N3 2pz 0.1639 -0.3687 -0.0582 0.3023 0.2793 -0.0384 -0.1710 -0.1346 0.1405 0.0444 102 N45 1s 0.0169 0.0041 0.0006 -0.0023 -0.0021 0.0113 -0.0014 -0.0012 0.0031 -0.0009 103 N45 2px -0.0853 0.1795 -0.0832 0.0551 0.0821 0.0133 0.0234 0.0204 0.0034 0.0285 104 N45 2px 0.1982 -0.3906 0.1277 -0.0724 -0.1105 -0.0777 0.0419 -0.1061 -0.0343 -0.1621 105 N45 2py 0.1075 -0.1272 0.0190 -0.0069 -0.0067 0.0317 0.0202 -0.0130 -0.0003 0.0576 106 N45 2py -0.0448 0.2671 -0.1084 0.1661 -0.1057 -0.0426 0.0179 -0.0081 -0.0303 0.0546 107 N45 2pz 0.2224 0.0092 -0.0387 -0.0177 0.0609 0.1595 -0.0419 0.0356 0.0507 -0.0385 108 N45 2pz -0.3965 0.0445 0.0235 0.1319 -0.1259 -0.4621 0.1384 -0.0703 -0.2081 -0.0797 109 N6 1s -0.0126 -0.0064 0.0007 -0.0032 0.0092 0.0029 0.0020 0.0009 0.0018 0.0009 110 N6 2px 0.0616 0.0096 -0.0044 -0.0109 -0.0010 -0.0290 0.0358 -0.0025 -0.0026 0.0645 111 N6 2px 0.0270 0.0447 0.0221 -0.0070 -0.0740 0.0961 0.0197 -0.0427 0.0269 -0.0425 112 N6 2pz -0.1883 -0.0894 0.0318 -0.0087 0.0732 0.0766 0.0359 -0.0382 0.0299 0.0343 113 N6 2pz 0.3601 0.0685 -0.0425 0.0110 -0.2010 -0.2264 -0.1351 0.0599 -0.1184 0.0988 Orbital 81 82 83 Energy 2.1661 2.1763 2.2145 1 FE1 1s -0.0358 -0.0017 0.0767 2 FE1 1s -0.1785 -0.0078 0.3616 3 FE1 1s 0.2871 0.0091 -0.4812 4 FE1 1s -1.0311 -0.0190 1.0955 5 FE1 1s -3.6728 0.0804 -0.5650 6 FE1 1s -0.4062 0.0076 -0.0063 7 FE1 2px -0.0009 -0.0570 -0.0015 8 FE1 2px -0.0071 -0.4509 -0.0118 9 FE1 2px 0.0093 0.5924 0.0156 10 FE1 2px -0.0069 -0.1450 -0.0078 11 FE1 2px -0.0008 -0.1063 0.0020 12 FE1 2pz 0.0657 0.0005 -0.0697 13 FE1 2pz 0.5192 0.0036 -0.5522 14 FE1 2pz -0.6111 -0.0045 0.6637 15 FE1 2pz 1.3912 -0.0034 -0.6743 16 FE1 2pz 1.1024 -0.0197 0.0142 17 FE1 3d0 -0.0242 -0.0009 0.0441 18 FE1 3d0 -0.0260 0.0063 -0.2214 19 FE1 3d0 0.0128 -0.0205 0.6464 20 FE1 3d1+ 0.0001 0.0098 0.0001 21 FE1 3d1+ -0.0018 -0.0892 -0.0017 22 FE1 3d1+ 0.0060 -0.1075 0.0007 23 FE1 3d2+ 0.0009 0.0299 0.0003 24 FE1 3d2+ -0.0022 -0.0608 0.0001 25 FE1 3d2+ 0.0002 -0.1106 -0.0058 26 FE1 4f0 0.0021 0.0005 -0.0247 27 FE1 4f1+ -0.0001 -0.0158 -0.0005 28 FE1 4f2+ 0.0000 -0.0068 -0.0002 29 FE1 4f3+ 0.0140 0.0008 -0.0385 30 FE2 1s -0.0401 -0.0020 0.1256 31 FE2 1s -0.1602 -0.0079 0.5019 32 FE2 1s 0.1218 0.0064 -0.4056 33 FE2 1s -0.0340 0.0086 -0.3191 34 FE2 1s 4.1278 -0.0807 0.4364 35 FE2 1s 0.3591 -0.0053 -0.0557 36 FE2 2px -0.0005 -0.0705 -0.0011 37 FE2 2px -0.0042 -0.5699 -0.0093 38 FE2 2px 0.0047 0.6731 0.0108 39 FE2 2px 0.0012 -0.1891 -0.0007 40 FE2 2px 0.0022 -0.0287 0.0014 41 FE2 2pz 0.1339 -0.0032 0.0583 42 FE2 2pz 1.0821 -0.0263 0.4721 43 FE2 2pz -1.3490 0.0320 -0.5575 44 FE2 2pz 1.8289 -0.0234 -0.1133 45 FE2 2pz 1.2874 -0.0232 0.0214 46 FE2 3d0 -0.0092 0.0002 -0.0006 47 FE2 3d0 0.0645 -0.0001 -0.0450 48 FE2 3d0 0.5954 -0.0008 -0.2076 49 FE2 3d1+ -0.0008 -0.0820 -0.0018 50 FE2 3d1+ 0.0030 0.3013 0.0069 51 FE2 3d1+ 0.0078 -0.1080 0.0028 52 FE2 3d2+ -0.0010 -0.0359 -0.0012 53 FE2 3d2+ 0.0037 0.1389 0.0047 54 FE2 3d2+ -0.0087 -0.1203 -0.0067 55 FE2 4f0 -0.0083 0.0005 -0.0017 56 FE2 4f1+ 0.0001 -0.0119 -0.0002 57 FE2 4f2+ -0.0005 -0.0096 -0.0003 58 FE2 4f3+ 0.0006 0.0000 0.0031 59 H1 1s -0.1012 -0.2130 0.1507 60 H1 1s -0.0707 -0.1492 -0.1136 61 H23 1s -0.1923 0.2069 0.3166 62 H23 1s -0.1385 0.1638 -0.2291 63 O1 1s 0.2878 -0.2206 0.0768 64 O1 1s 0.4463 -0.0761 0.0099 65 O1 2px -0.0152 -0.2426 0.0640 66 O1 2px 0.1087 0.5993 -0.0894 67 O1 2px 0.0259 0.1753 0.2517 68 O1 2pz 0.0320 -0.0553 0.0565 69 O1 2pz 0.0410 0.0910 -0.1039 70 O1 2pz 0.3159 0.0432 0.2494 71 O1 3d0 0.1129 0.2825 -0.0765 72 O1 3d1+ -0.0388 -0.4682 0.3942 73 O1 3d2+ 0.1247 0.1960 -0.1802 74 O23 1s 0.5863 0.1988 0.1740 75 O23 1s 0.8953 0.0494 0.0312 76 O23 2px 0.0112 -0.1086 -0.0720 77 O23 2px -0.0990 0.2380 0.1079 78 O23 2px -0.0254 0.2617 -0.2572 79 O23 2py 0.0169 -0.2142 -0.1260 80 O23 2py -0.1655 0.5558 0.1916 81 O23 2py -0.0416 0.0788 -0.4346 82 O23 2pz 0.0680 0.0499 0.1175 83 O23 2pz 0.0717 -0.0849 -0.2172 84 O23 2pz 0.6453 -0.0825 0.5010 85 O23 3d2- 0.2090 0.0016 -0.3173 86 O23 3d1- 0.0538 -0.4492 -0.7108 87 O23 3d0 0.2081 -0.2778 -0.1778 88 O23 3d1+ 0.0281 -0.1034 -0.4099 89 O23 3d2+ -0.1106 0.3750 0.1975 90 N12 1s -0.0011 0.0008 0.0016 91 N12 2px 0.0133 -0.0184 -0.0264 92 N12 2px 0.0864 0.1360 0.1050 93 N12 2py 0.0222 -0.0291 -0.0462 94 N12 2py 0.1480 -0.0686 0.1740 95 N12 2pz 0.0142 -0.0438 0.0108 96 N12 2pz -0.1222 0.0834 -0.1011 97 N3 1s -0.0006 -0.0009 0.0002 98 N3 2px -0.0151 -0.0421 0.0281 99 N3 2px -0.0848 0.0251 -0.1029 100 N3 2pz 0.0078 0.0385 0.0033 101 N3 2pz -0.0594 -0.0727 -0.0485 102 N45 1s -0.0047 -0.0017 -0.0014 103 N45 2px -0.0707 -0.0406 -0.0081 104 N45 2px -0.0427 0.0977 -0.0217 105 N45 2py -0.1218 -0.0352 -0.0130 106 N45 2py -0.0847 -0.0732 -0.0467 107 N45 2pz 0.0727 0.0429 0.0108 108 N45 2pz 0.1049 0.0016 -0.0280 109 N6 1s -0.0021 0.0015 -0.0005 110 N6 2px 0.0708 -0.0539 0.0066 111 N6 2px 0.0422 -0.0192 0.0222 112 N6 2pz 0.0345 -0.0452 0.0038 113 N6 2pz 0.0572 -0.0007 -0.0124 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.3332 -2.9303 -1.5258 -0.9041 -0.8768 -0.7798 -0.7655 -0.7089 -0.6912 -0.7809 1 FE1 2py -0.0001 0.1105 -0.0088 0.0116 -0.0032 0.0026 -0.0106 0.0001 0.0031 -0.0044 2 FE1 2py -0.0004 0.7310 -0.0609 0.0819 -0.0224 0.0186 -0.0750 0.0009 0.0219 -0.0323 3 FE1 2py 0.0001 0.3972 -0.0235 0.0371 -0.0163 0.0042 -0.0414 0.0023 0.0458 -0.0003 4 FE1 2py -0.0037 0.0069 0.0171 -0.0146 0.0669 -0.0487 0.0439 -0.0009 0.0047 0.0499 5 FE1 2py -0.0001 0.0009 -0.0006 -0.0176 -0.0285 0.0434 0.1105 -0.0121 -0.2733 -0.0702 6 FE1 3d2- -0.0001 0.0023 -0.0197 0.0431 -0.0081 0.0831 0.0028 -0.0037 -0.0185 0.5087 7 FE1 3d2- -0.0001 0.0005 -0.0102 0.0168 -0.0075 0.0569 0.0169 -0.0033 -0.0301 0.1510 8 FE1 3d2- 0.0048 -0.0003 -0.0055 0.0392 0.0401 -0.0116 0.0276 -0.0047 -0.1411 -0.0871 9 FE1 3d1- 0.0000 -0.0004 -0.0204 0.0648 -0.0136 0.0062 0.0012 -0.0022 -0.0515 0.7326 10 FE1 3d1- 0.0007 -0.0005 -0.0118 0.0316 -0.0125 0.0051 0.0132 -0.0024 -0.0587 0.2356 11 FE1 3d1- -0.0018 0.0005 0.0049 -0.0095 -0.0454 0.0736 0.0596 -0.0089 -0.2201 -0.1148 12 FE1 4f3- 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0002 0.0034 -0.0006 -0.0001 13 FE1 4f2- 0.0000 0.0007 0.0016 -0.0028 0.0004 -0.0027 -0.0004 0.0001 -0.0013 0.0001 14 FE1 4f1- 0.0000 -0.0041 0.0005 -0.0015 0.0001 0.0013 -0.0014 0.0000 -0.0005 -0.0012 15 FE2 2py -0.1129 -0.0001 -0.0023 0.0017 -0.0096 -0.0055 0.0053 0.0002 0.0014 -0.0001 16 FE2 2py -0.7508 -0.0008 -0.0162 0.0122 -0.0691 -0.0400 0.0382 0.0017 0.0101 -0.0010 17 FE2 2py -0.3811 -0.0004 -0.0034 -0.0038 -0.0458 -0.0084 0.0110 0.0010 0.0076 0.0013 18 FE2 2py 0.0032 0.0001 0.0259 -0.0267 0.0873 0.1183 -0.0843 -0.0110 -0.0836 -0.0324 19 FE2 2py -0.0002 -0.0001 -0.0015 0.0371 0.2235 -0.0276 -0.0596 0.0009 0.0400 0.0132 20 FE2 3d2- 0.0006 0.0001 -0.0067 0.0262 0.0623 -0.0173 0.0559 0.0009 0.0339 0.0001 21 FE2 3d2- 0.0005 -0.0001 -0.0064 0.0175 0.0566 -0.0088 0.0340 0.0007 0.0264 0.0024 22 FE2 3d2- -0.0038 0.0001 -0.0025 0.0154 0.0477 0.0222 0.0611 -0.0058 -0.0711 -0.0429 23 FE2 3d1- 0.0013 0.0000 0.0129 -0.0678 -0.0863 0.0782 -0.0423 -0.0032 -0.0104 -0.0059 24 FE2 3d1- 0.0015 0.0006 0.0122 -0.0450 -0.0858 0.0491 -0.0183 -0.0012 -0.0072 -0.0002 25 FE2 3d1- 0.0005 -0.0002 0.0066 -0.0573 -0.1807 0.0834 0.0211 -0.0103 -0.0694 -0.0423 26 FE2 4f3- 0.0000 0.0000 0.0000 -0.0001 -0.0004 0.0001 0.0001 0.0009 -0.0001 0.0000 27 FE2 4f2- 0.0003 0.0000 -0.0005 0.0003 -0.0012 0.0001 0.0016 0.0000 0.0009 -0.0002 28 FE2 4f1- 0.0000 0.0000 0.0005 -0.0012 0.0006 0.0004 -0.0003 0.0000 0.0001 0.0001 29 H23 1s 0.0001 0.0005 -0.1603 -0.3179 0.0699 -0.0330 -0.0323 -0.0013 -0.0380 0.0653 30 H23 1s -0.0023 0.0020 -0.0184 -0.1515 -0.0803 -0.0399 -0.0537 0.0026 0.1222 0.1211 31 O1 2py -0.0001 0.0015 0.0029 -0.0501 0.0466 0.3500 0.2624 0.3519 0.1764 -0.0108 32 O1 2py -0.0008 0.0016 0.0016 -0.0380 0.0410 0.2821 0.2023 0.2996 0.1915 0.0027 33 O1 2py -0.0010 -0.0011 0.0009 -0.0234 -0.0950 0.0427 -0.0011 0.0930 0.1898 0.0575 34 O1 3d2- 0.0002 -0.0009 -0.0004 0.0014 -0.0002 0.0008 0.0010 0.0029 0.0000 -0.0010 35 O1 3d1- 0.0002 0.0005 0.0001 0.0000 -0.0011 -0.0010 -0.0007 -0.0001 0.0014 0.0016 36 O23 1s -0.0002 0.0167 0.6255 -0.0999 0.0019 -0.0453 -0.0150 0.0048 0.0065 0.1010 37 O23 1s 0.0034 -0.0126 -0.7447 0.1573 -0.0675 0.0811 0.0286 -0.0040 0.1001 -0.2010 38 O23 2px 0.0007 -0.0081 0.0193 0.3856 -0.1066 -0.2346 -0.1874 0.6243 -0.1591 -0.0453 39 O23 2px 0.0010 -0.0032 0.0006 0.3134 -0.1032 -0.1955 -0.1451 0.5211 -0.1527 -0.0782 40 O23 2px 0.0013 0.0006 0.0104 0.0618 -0.0141 -0.0493 -0.0155 0.1437 -0.0755 -0.0559 41 O23 2py 0.0008 -0.0111 0.0413 0.5693 -0.0916 0.2294 0.1817 -0.3611 0.1564 -0.1010 42 O23 2py 0.0007 -0.0023 0.0095 0.4662 -0.1010 0.1662 0.1378 -0.3012 0.1841 -0.1298 43 O23 2py -0.0023 -0.0012 0.0209 0.0684 -0.1937 -0.0055 -0.0379 -0.0763 0.2679 0.0151 44 O23 2pz -0.0013 -0.0091 -0.0080 0.0254 -0.0615 0.5194 -0.5681 -0.0176 -0.1853 -0.0661 45 O23 2pz -0.0050 -0.0046 0.0006 0.0263 0.0158 0.4143 -0.4847 -0.0134 -0.1808 -0.0910 46 O23 2pz -0.0081 0.0014 0.0028 -0.0265 -0.1845 0.1722 0.0288 -0.0112 -0.2289 -0.1120 47 O23 3d2- 0.0005 -0.0010 -0.0226 -0.0144 0.0038 0.0006 -0.0017 -0.0039 0.0000 0.0129 48 O23 3d1- -0.0011 -0.0011 -0.0027 0.0015 0.0024 -0.0008 -0.0024 0.0006 0.0024 0.0111 49 O23 3d0 0.0008 -0.0005 0.0086 0.0144 -0.0048 0.0003 0.0057 -0.0003 0.0023 -0.0079 50 O23 3d1+ -0.0009 -0.0013 -0.0021 0.0010 0.0025 0.0018 -0.0013 -0.0008 -0.0003 0.0043 51 O23 3d2+ -0.0001 -0.0005 0.0125 0.0108 -0.0026 0.0004 0.0021 -0.0046 0.0003 -0.0087 52 N12 1s -0.0001 0.0019 -0.0001 0.0026 0.0005 0.0207 0.0544 -0.0058 -0.1274 -0.0211 53 N12 2px 0.0000 -0.0013 -0.0008 -0.0059 -0.0049 -0.0460 -0.1379 0.0195 0.3203 0.0627 54 N12 2px -0.0016 -0.0010 0.0032 -0.0117 0.0051 -0.0569 -0.1446 0.0051 0.3510 0.1169 55 N12 2py 0.0000 -0.0021 0.0002 -0.0117 -0.0074 -0.0896 -0.2296 0.0217 0.5494 0.1122 56 N12 2py -0.0006 -0.0037 -0.0069 -0.0051 -0.0056 -0.1074 -0.2973 0.0365 0.6960 0.2170 57 N12 2pz 0.0000 -0.0019 -0.0009 -0.0073 -0.0078 -0.0761 -0.2001 0.0206 0.4511 0.0906 58 N12 2pz 0.0004 -0.0021 -0.0020 -0.0037 -0.0036 -0.0945 -0.2104 0.0245 0.5624 0.1799 59 N3 2py 0.0000 0.0001 0.0008 -0.0007 0.0005 -0.0045 0.0043 0.0029 -0.0026 0.0018 60 N3 2py 0.0008 -0.0011 -0.0065 0.0081 -0.0054 -0.0026 -0.0252 -0.0039 0.0449 0.0066 61 N45 1s -0.0021 0.0000 -0.0006 0.0281 0.1333 -0.0086 -0.0140 0.0003 -0.0040 0.0009 62 N45 2px 0.0014 0.0000 0.0005 -0.0700 -0.3352 0.0164 0.0376 0.0010 0.0137 -0.0004 63 N45 2px 0.0034 0.0000 0.0017 -0.0629 -0.3102 0.0041 0.0102 0.0043 0.0325 0.0133 64 N45 2py 0.0023 0.0000 0.0012 -0.1199 -0.5736 0.0314 0.0584 -0.0020 0.0202 -0.0021 65 N45 2py 0.0054 -0.0003 -0.0016 -0.1445 -0.7243 0.0334 0.0840 -0.0036 0.0239 -0.0061 66 N45 2pz -0.0022 0.0000 -0.0006 0.0971 0.4705 -0.0190 -0.0493 0.0006 -0.0165 0.0007 67 N45 2pz -0.0016 0.0000 -0.0038 0.1063 0.4775 -0.0652 -0.0584 0.0062 0.0130 0.0182 68 N6 2py 0.0000 0.0000 0.0002 0.0008 0.0043 0.0015 -0.0034 0.0008 -0.0018 -0.0006 69 N6 2py -0.0006 -0.0002 -0.0022 -0.0155 -0.0838 0.0124 0.0324 -0.0006 -0.0161 -0.0144 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.2091 -0.8290 -1.2784 -0.1825 -0.1255 -0.0985 -0.0678 -0.0515 -0.0508 -0.0013 1 FE1 2py -0.0002 -0.0011 -0.0006 -0.0017 0.0012 -0.0021 -0.0019 -0.0010 -0.0020 -0.0016 2 FE1 2py -0.0012 -0.0082 -0.0040 -0.0120 0.0087 -0.0153 -0.0137 -0.0070 -0.0146 -0.0116 3 FE1 2py -0.0008 -0.0020 -0.0015 0.0069 -0.0075 -0.0091 -0.0133 -0.0020 -0.0065 -0.0002 4 FE1 2py 0.0463 0.0232 0.0038 -0.3146 0.3619 0.2640 0.5316 0.1392 0.3193 0.1217 5 FE1 2py -0.0074 0.0023 -0.0079 -0.2026 -2.1035 1.0424 -0.8009 -0.6451 -1.1642 -0.4757 6 FE1 3d2- -0.0283 0.7233 0.0082 0.0223 -0.0045 -0.0038 0.0247 0.0070 0.0137 0.0166 7 FE1 3d2- -0.0158 0.2277 0.0026 0.0211 -0.0272 -0.0200 -0.0095 -0.0163 -0.0323 0.0546 8 FE1 3d2- 0.0239 0.0056 0.0026 0.0431 0.2851 0.2471 0.1578 0.4088 0.7901 -0.8347 9 FE1 3d1- 0.0233 -0.4877 -0.0125 0.0016 0.0124 0.0088 0.0162 0.0237 0.0469 0.0120 10 FE1 3d1- 0.0055 -0.1656 -0.0065 0.0225 -0.0195 -0.0003 -0.0160 0.0079 0.0126 -0.0045 11 FE1 3d1- -0.0405 -0.0112 -0.0041 0.0940 0.1421 -0.3103 0.0548 -0.0921 -0.1635 0.7311 12 FE1 4f3- 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.0002 0.0003 -0.0003 0.0002 0.0007 13 FE1 4f2- -0.0001 0.0001 -0.0001 0.0000 -0.0003 0.0001 0.0004 0.0003 0.0006 0.0012 14 FE1 4f1- -0.0004 0.0005 -0.0001 -0.0003 -0.0003 0.0002 -0.0002 0.0002 0.0004 -0.0003 15 FE2 2py -0.0002 0.0010 -0.0007 -0.0065 0.0003 0.0006 -0.0075 0.0027 0.0049 -0.0106 16 FE2 2py -0.0018 0.0073 -0.0049 -0.0481 0.0025 0.0045 -0.0552 0.0202 0.0365 -0.0784 17 FE2 2py -0.0101 0.0019 0.0005 -0.0032 -0.0090 0.0033 -0.0162 0.0050 0.0073 -0.0251 18 FE2 2py -0.0220 -0.0332 0.0075 0.0437 0.2076 0.0022 0.4850 -0.0187 -0.0204 0.6221 19 FE2 2py 0.0485 0.0041 0.0086 1.5072 0.7282 -1.2245 -1.1928 0.5537 0.9885 -1.1821 20 FE2 3d2- -0.4746 -0.0094 -0.7786 0.0198 0.0249 0.0621 0.0178 -0.0104 -0.0168 -0.0027 21 FE2 3d2- -0.0905 0.0000 -0.1732 0.0144 0.0099 -0.0098 -0.0093 -0.0019 -0.0057 -0.0151 22 FE2 3d2- 0.0263 0.0026 0.0132 -0.1706 -0.2077 0.0716 0.0291 -0.0137 0.0126 0.4953 23 FE2 3d1- 0.7783 0.0361 -0.4745 0.0221 0.0254 0.0074 -0.0188 -0.0092 -0.0162 0.0000 24 FE2 3d1- 0.1522 -0.0008 -0.1063 -0.0173 0.0146 0.0394 0.0155 0.0068 0.0133 -0.0289 25 FE2 3d1- -0.1099 -0.0245 0.0114 0.2892 0.0394 -0.2805 -0.0884 0.0751 0.1562 0.0979 26 FE2 4f3- -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0003 -0.0002 0.0021 -0.0014 0.0006 27 FE2 4f2- 0.0006 0.0000 0.0008 0.0008 0.0006 0.0008 0.0017 -0.0011 -0.0015 0.0002 28 FE2 4f1- 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0.0000 -0.0032 0.0024 -0.0022 -0.0048 -0.0032 -0.0027 -0.0020 52 N12 1s -0.0022 0.0012 -0.0019 -0.0071 0.0080 -0.0093 -0.0008 -0.0019 -0.0037 -0.0016 53 N12 2px 0.0034 0.0034 0.0045 0.0026 0.0346 -0.0248 0.0069 0.0053 0.0091 0.0745 54 N12 2px 0.0030 -0.0053 0.0048 0.0135 0.1080 -0.1440 -0.0191 -0.0825 -0.0644 0.3825 55 N12 2py 0.0085 -0.0039 0.0075 0.0146 0.0108 0.0094 0.0325 0.0187 0.0357 0.0438 56 N12 2py 0.0136 -0.0048 0.0103 -0.0109 0.2625 -0.0376 0.1977 0.0988 0.1414 0.2358 57 N12 2pz 0.0061 -0.0074 0.0051 0.0029 0.0330 0.0003 0.0326 0.0180 0.0379 -0.0678 58 N12 2pz 0.0168 0.0011 0.0096 -0.0268 0.2379 0.0229 0.1736 0.1129 0.2033 -0.3542 59 N3 2py 0.0013 -0.0047 -0.0002 0.0048 -0.0219 0.0227 0.0089 0.0030 0.0068 -0.0345 60 N3 2py 0.0035 0.0018 0.0008 -0.0118 0.0451 0.0934 0.1119 0.0509 0.1635 -0.1741 61 N45 1s 0.0291 0.0035 -0.0004 -0.0363 0.0012 0.0046 -0.0087 0.0112 0.0191 -0.0531 62 N45 2px -0.0822 -0.0079 -0.0031 -0.0538 -0.0912 -0.1306 0.0745 0.3121 -0.0981 0.0237 63 N45 2px -0.0895 -0.0084 -0.0020 -0.1601 -0.2111 -0.4171 0.2265 0.9814 -0.3176 0.0223 64 N45 2py -0.1424 -0.0149 0.0009 0.0864 -0.0192 0.0022 0.2787 -0.2368 -0.0608 -0.0483 65 N45 2py -0.2124 -0.0204 -0.0037 0.0426 -0.0781 -0.0228 0.9254 -0.7453 -0.2019 -0.0567 66 N45 2pz 0.1152 0.0095 -0.0030 -0.0177 -0.0939 -0.2021 0.1843 0.0074 0.0020 -0.2458 67 N45 2pz 0.1595 0.0213 0.0018 -0.0467 -0.1855 -0.4436 0.6336 0.0576 0.0562 -1.1956 68 N6 2py 0.0003 -0.0005 0.0031 0.0887 0.0767 0.1275 0.0751 0.1011 -0.1952 -0.0410 69 N6 2py -0.0267 -0.0026 -0.0002 0.1589 0.1707 0.3981 0.2685 0.3232 -0.6067 -0.0326 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0056 0.0434 0.0469 0.0769 0.0921 0.1013 0.1219 0.2097 0.2224 0.2582 1 FE1 2py 0.0002 0.0008 -0.0003 -0.0012 -0.0022 -0.0015 0.0022 -0.0133 0.0022 0.0029 2 FE1 2py 0.0018 0.0055 -0.0024 -0.0086 -0.0156 -0.0110 0.0159 -0.0967 0.0159 0.0206 3 FE1 2py -0.0111 0.0094 -0.0224 -0.0035 -0.0194 -0.0102 0.0036 -0.0816 0.0163 0.0623 4 FE1 2py 0.2620 -0.1930 0.4633 0.2387 0.4158 0.3361 0.1187 0.9449 -0.8108 -1.9286 5 FE1 2py 0.4683 -0.4333 1.7360 -0.7410 0.6645 0.0432 0.5627 -0.2780 -0.5535 1.1718 6 FE1 3d2- -0.0263 -0.0143 0.0027 0.0398 -0.0137 0.0084 0.0058 -0.0432 -0.0089 0.0667 7 FE1 3d2- -0.0307 -0.0150 -0.0036 0.0450 -0.0215 0.0004 -0.0079 0.0461 -0.0268 0.0847 8 FE1 3d2- -0.0012 0.1744 -0.1011 -0.6491 0.0931 -0.1900 -0.0808 -0.0139 0.2211 -0.7167 9 FE1 3d1- 0.0340 0.0053 0.0146 -0.0281 -0.0231 -0.0270 0.0374 -0.0236 0.0030 0.0958 10 FE1 3d1- 0.0251 0.0152 -0.0080 -0.0423 -0.0191 -0.0334 -0.0213 0.0463 0.0134 0.0536 11 FE1 3d1- -0.2064 -0.2123 0.2226 0.5305 0.1052 0.3346 0.3287 0.6516 -0.1862 0.2187 12 FE1 4f3- 0.0003 -0.0003 0.0007 -0.0006 -0.0005 0.0022 0.0007 -0.0003 -0.0007 0.0000 13 FE1 4f2- 0.0022 0.0001 0.0010 0.0004 -0.0008 -0.0008 0.0003 -0.0005 -0.0026 0.0021 14 FE1 4f1- -0.0009 -0.0003 0.0000 0.0005 -0.0014 -0.0007 0.0007 0.0018 -0.0003 0.0016 15 FE2 2py 0.0149 0.0018 -0.0027 0.0141 -0.0045 0.0048 0.0064 -0.0021 -0.0142 -0.0051 16 FE2 2py 0.1104 0.0136 -0.0197 0.1047 -0.0331 0.0359 0.0473 -0.0156 -0.1057 -0.0378 17 FE2 2py 0.0576 0.0012 -0.0034 0.0552 -0.0205 0.0123 0.0260 0.0008 -0.0429 -0.0031 18 FE2 2py -1.2633 0.0311 -0.1511 -1.2882 0.1283 -0.5482 -0.5635 -0.0699 0.8814 -0.0389 19 FE2 2py -0.1042 0.2774 -0.7238 -0.1634 -0.0010 -0.0157 -0.3334 0.7225 1.3725 0.2400 20 FE2 3d2- 0.0136 0.0017 -0.0176 0.0090 0.0252 0.0094 -0.1039 -0.0355 0.0156 0.0430 21 FE2 3d2- -0.0093 0.0035 -0.0203 -0.0125 0.0103 -0.0071 -0.0686 0.0234 -0.0068 0.0029 22 FE2 3d2- -0.1253 -0.1943 0.7890 -0.0868 -0.1974 0.0460 2.3480 0.4180 -0.4700 -0.5873 23 FE2 3d1- -0.0007 0.0009 0.0005 -0.0130 0.0083 -0.0056 -0.0403 -0.0455 -0.0716 -0.0178 24 FE2 3d1- 0.0465 0.0073 -0.0376 0.0590 -0.0309 0.0017 -0.0272 -0.0288 -0.0330 0.0014 25 FE2 3d1- -0.3464 -0.0428 0.3189 -0.2878 0.1821 0.1827 1.1327 0.7766 1.8012 0.2216 26 FE2 4f3- -0.0001 -0.0002 0.0007 0.0002 0.0005 0.0001 0.0005 0.0001 -0.0003 0.0002 27 FE2 4f2- -0.0005 -0.0003 0.0007 -0.0007 0.0005 -0.0001 0.0008 0.0002 0.0023 -0.0004 28 FE2 4f1- 0.0006 0.0005 -0.0012 0.0004 -0.0018 -0.0009 0.0008 0.0012 -0.0015 0.0002 29 H23 1s -0.0066 -0.0005 0.0075 0.0060 0.0759 0.0577 -0.0129 -0.1692 0.0746 -0.2032 30 H23 1s 0.1362 0.0532 -0.0385 0.1909 0.2030 0.3125 -0.0216 -2.4824 0.7670 -3.4102 31 O1 2py -0.0199 0.0557 0.0744 -0.0244 0.0172 0.0379 -0.0414 -0.0638 -0.0788 0.0589 32 O1 2py -0.0496 0.1459 0.1577 -0.0672 0.0291 0.1229 -0.0986 -0.0603 -0.1373 0.1789 33 O1 2py 0.3029 -0.8575 -1.3381 1.5500 -0.2647 -0.8088 -0.8280 -0.6339 -0.2369 -0.0275 34 O1 3d2- 0.0050 -0.0044 -0.0042 0.0069 -0.0020 -0.0038 -0.0032 -0.0127 -0.0078 0.0019 35 O1 3d1- 0.0053 0.0004 -0.0031 -0.0021 0.0010 0.0048 -0.0086 0.0026 -0.0068 -0.0027 36 O23 1s 0.0479 -0.0025 0.0438 0.0063 0.0010 0.0083 0.0230 -0.1234 -0.0506 -0.0575 37 O23 1s -0.1994 -0.0689 0.0538 -0.1641 0.1356 -0.0494 -0.2583 1.1960 0.5461 0.6793 38 O23 2px -0.0496 0.1414 0.0303 -0.0059 -0.0006 0.0861 0.0148 -0.0313 0.1348 -0.2146 39 O23 2px -0.1039 0.3507 0.1298 -0.0396 -0.0226 0.2715 0.0476 -0.1980 0.3069 -0.7194 40 O23 2px 0.3279 -1.6428 -0.3307 -0.4204 1.0338 -1.5657 1.2687 -0.6304 0.1144 -2.2306 41 O23 2py -0.0365 -0.0869 0.0258 -0.0509 0.1464 0.0312 -0.0096 -0.1850 0.0923 -0.2659 42 O23 2py -0.0415 -0.2238 0.0841 -0.0931 0.4068 0.0871 0.0100 -0.4641 0.3004 -0.9110 43 O23 2py -0.0422 1.2204 -0.8142 1.0654 -1.8056 0.6327 -0.3210 -2.3558 -0.6098 -3.7338 44 O23 2pz -0.0011 0.0629 -0.1720 0.0415 -0.0899 -0.0209 0.0592 0.0708 -0.1089 -0.1286 45 O23 2pz 0.0690 0.1486 -0.3947 0.0842 -0.2680 -0.1090 0.0619 0.1193 -0.3196 -0.3945 46 O23 2pz 0.8965 -1.3109 3.0286 2.0109 1.7267 1.9835 2.2525 0.4148 -2.3870 0.2911 47 O23 3d2- 0.0008 0.0056 -0.0007 0.0038 0.0011 0.0085 0.0001 -0.0154 0.0086 -0.0147 48 O23 3d1- -0.0038 0.0049 -0.0076 -0.0062 -0.0034 -0.0102 -0.0001 -0.0042 0.0074 -0.0020 49 O23 3d0 0.0078 0.0015 0.0031 -0.0005 -0.0075 -0.0036 0.0138 0.0040 -0.0063 -0.0005 50 O23 3d1+ -0.0075 -0.0026 -0.0025 -0.0072 -0.0105 0.0001 0.0088 -0.0054 0.0114 0.0021 51 O23 3d2+ 0.0021 0.0092 0.0029 0.0034 -0.0106 0.0040 -0.0064 -0.0058 -0.0151 0.0112 52 N12 1s 0.0102 0.0025 0.0084 -0.0153 -0.0035 -0.0089 0.0306 -0.0787 0.0071 0.0651 53 N12 2px 0.1605 -0.1056 -0.0589 -0.2367 -0.1229 0.1590 -0.0194 -0.0018 0.0306 0.0091 54 N12 2px 0.4398 -0.2398 -0.1090 -0.7793 -0.5281 0.6980 -0.1687 0.5772 -0.0192 -0.3463 55 N12 2py -0.0475 0.1546 -0.1605 0.0617 0.2390 -0.0039 0.1040 -0.0094 -0.0269 0.0469 56 N12 2py -0.0802 0.3728 -0.4393 0.3305 0.9954 0.0138 0.3269 0.7066 -0.3997 -0.5024 57 N12 2pz -0.1370 -0.0986 0.1171 0.1576 -0.1856 -0.0567 -0.0752 -0.0685 0.0985 0.0069 58 N12 2pz -0.3281 -0.2252 0.1544 0.5379 -0.7956 -0.3259 -0.7478 0.2766 0.2289 -0.9138 59 N3 2py -0.1160 -0.0968 -0.1129 0.0265 -0.0023 0.2138 0.0424 -0.0053 -0.0493 0.0208 60 N3 2py -0.3279 -0.2342 -0.2942 0.0546 0.0190 0.8685 0.1804 -0.1519 -0.2318 0.0732 61 N45 1s 0.0481 0.0118 -0.0184 0.0364 0.0087 0.0292 -0.0083 0.0295 0.0944 0.0254 62 N45 2px -0.0495 0.0525 0.0572 -0.0385 0.0312 0.0740 -0.1190 -0.0266 0.0238 0.0223 63 N45 2px -0.2958 0.2457 -0.0033 -0.3313 0.1569 0.1017 -1.2186 -0.3494 -0.4158 0.0762 64 N45 2py 0.0050 -0.0266 -0.0239 -0.0331 0.0026 -0.0559 0.0215 -0.0042 0.0542 0.0218 65 N45 2py -0.2294 -0.0998 -0.1064 -0.4321 -0.0598 -0.4150 0.0842 -0.0920 -0.5089 -0.2013 66 N45 2pz 0.0723 0.0377 -0.0470 -0.0403 -0.0107 -0.0215 -0.0135 0.0335 -0.1638 -0.0267 67 N45 2pz 0.6422 0.2177 -0.4394 0.2301 -0.0531 0.0475 -0.6264 -0.0428 -0.1699 0.1101 68 N6 2py 0.0178 0.0611 0.0009 -0.0072 -0.0794 0.0115 0.0957 0.0233 -0.0030 0.0005 69 N6 2py 0.0320 0.2004 0.1748 -0.0211 -0.3710 0.0703 1.0366 0.2614 0.0810 -0.1476 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2992 0.4048 0.6680 0.7851 0.8562 0.9325 1.0681 1.1757 1.1859 1.1882 1 FE1 2py -0.0035 -0.0139 0.0018 -0.0026 0.0213 0.0016 0.0004 0.0091 0.0030 0.0056 2 FE1 2py -0.0252 -0.1015 0.0131 -0.0198 0.1595 0.0120 0.0032 0.0693 0.0228 0.0428 3 FE1 2py -0.0322 -0.1686 -0.0065 0.0222 -0.0715 -0.0048 -0.0035 -0.0407 -0.0119 -0.0228 4 FE1 2py 0.5405 2.7688 0.3502 -0.2145 -0.0995 0.2039 0.1694 0.1202 0.5530 1.0314 5 FE1 2py 0.1191 0.8617 -0.2447 0.2809 -0.7827 -0.0344 0.3212 0.0636 -0.1855 -0.3534 6 FE1 3d2- -0.0737 -0.0109 -0.0248 -0.0140 -0.0105 -0.0997 0.4580 -0.0275 0.0860 0.1608 7 FE1 3d2- -0.1377 -0.0141 0.0618 -0.0410 0.2275 0.1716 -1.0541 0.0132 -0.2456 -0.4603 8 FE1 3d2- 3.1721 -1.9816 0.1874 -0.2207 -0.3006 -0.2163 1.3913 -0.4427 -0.0311 -0.0668 9 FE1 3d1- 0.0663 -0.0356 -0.0028 0.1173 -0.0965 0.1092 -0.3350 0.1070 0.0822 0.1542 10 FE1 3d1- 0.1113 -0.0406 0.0301 -0.2878 0.4394 -0.2201 0.6178 -0.3090 -0.2617 -0.4887 11 FE1 3d1- -2.8427 -1.8124 -0.1588 0.1596 -0.8189 0.2923 -0.8339 0.5220 -0.0957 -0.1758 12 FE1 4f3- -0.0008 -0.0004 0.0000 0.0000 -0.0006 0.0003 -0.0002 0.0004 -0.0011 0.0008 13 FE1 4f2- 0.0001 -0.0072 0.0003 -0.0015 -0.0002 -0.0008 -0.0007 -0.0021 -0.0006 -0.0013 14 FE1 4f1- -0.0010 -0.0012 0.0020 0.0024 -0.0008 0.0036 0.0009 0.0000 0.0001 0.0002 15 FE2 2py -0.0009 0.0100 -0.0160 0.0031 0.0030 0.0114 -0.0003 0.0058 0.0027 0.0047 16 FE2 2py -0.0064 0.0747 -0.1212 0.0239 0.0229 0.0874 -0.0025 0.0448 0.0210 0.0364 17 FE2 2py 0.0060 0.0356 0.0911 -0.0182 -0.0172 -0.0535 -0.0073 -0.0333 -0.0168 -0.0295 18 FE2 2py -0.2844 -1.6246 -0.5540 0.1500 -0.0591 -0.0975 0.0768 -0.0216 0.0403 0.0845 19 FE2 2py 0.0040 -0.5741 0.4600 -0.4230 0.0688 -0.3441 0.0398 -0.2381 -0.1579 -0.2751 20 FE2 3d2- 0.0008 0.0234 0.0564 -0.4254 -0.1362 0.2932 0.0372 0.0766 0.0016 0.0023 21 FE2 3d2- 0.0227 -0.0256 -0.2659 1.0111 0.3716 -0.6507 -0.0936 -0.1876 -0.0027 -0.0038 22 FE2 3d2- -0.9723 -0.1911 0.3042 -1.0488 -0.6939 0.4710 -0.0120 0.8132 0.0301 0.0479 23 FE2 3d1- 0.0089 -0.0316 -0.2369 -0.2705 -0.0841 -0.3462 -0.1449 0.0605 0.0129 0.0249 24 FE2 3d1- 0.0059 0.0606 0.7392 0.6037 0.1381 0.7380 0.3472 -0.1683 -0.0305 -0.0594 25 FE2 3d1- -1.1836 -1.4835 -1.0201 -0.6676 -0.2853 -0.2740 -0.2559 0.6349 -0.0183 -0.0329 26 FE2 4f3- -0.0004 0.0000 -0.0004 0.0000 -0.0002 0.0000 -0.0002 0.0004 0.0029 -0.0017 27 FE2 4f2- 0.0016 -0.0009 -0.0030 0.0008 -0.0003 -0.0010 0.0003 0.0030 0.0011 0.0025 28 FE2 4f1- 0.0017 0.0027 0.0025 0.0001 -0.0008 0.0015 -0.0020 0.0020 -0.0009 -0.0016 29 H23 1s -0.0692 0.0595 -0.1498 -0.0608 0.2404 -0.1135 0.0242 0.1168 -0.6093 -1.1338 30 H23 1s -0.8006 0.4818 0.0761 0.3049 -0.1954 0.4881 -0.3170 0.1507 1.6897 3.1607 31 O1 2py -0.1172 0.0015 -0.0151 -0.1468 0.1548 -0.0344 0.0415 -0.0226 0.0866 0.0307 32 O1 2py -0.4054 -0.0518 0.0648 0.1493 -0.1319 -0.0013 0.0565 -0.0261 -0.1136 -0.0799 33 O1 2py -0.7686 0.4445 -0.1659 0.5024 0.6617 0.1535 -0.7250 0.0228 0.0215 0.2152 34 O1 3d2- -0.0085 -0.0166 -0.0047 -0.0284 0.0130 -0.0182 0.0735 -0.0089 -0.0042 0.0046 35 O1 3d1- 0.0030 0.0008 -0.0114 -0.0122 -0.0355 0.0060 -0.0331 -0.0095 -0.0175 -0.0156 36 O23 1s -0.0317 -0.0917 -0.0063 -0.0268 0.0623 -0.1654 -0.0770 -0.0054 -0.0691 -0.1261 37 O23 1s 0.0786 2.0591 -0.4645 0.0112 0.1673 -0.2583 -0.0086 0.1536 0.0591 0.1174 38 O23 2px 0.0932 0.0122 0.0682 0.1655 -0.1553 0.1481 -0.0510 -0.0336 -0.0818 -0.3601 39 O23 2px 0.3931 0.3453 -0.0922 -0.0571 -0.0322 0.0284 0.0599 0.2224 0.3140 0.7874 40 O23 2px 0.6403 -1.0326 0.2916 -0.4910 -0.4731 0.2661 0.6235 0.0538 0.3786 1.0188 41 O23 2py -0.0679 0.0029 0.0872 -0.0094 0.0325 0.1853 0.0039 -0.0911 -0.2694 -0.3763 42 O23 2py -0.1308 0.4928 -0.0337 0.1969 -0.3108 0.0463 0.2065 0.3194 0.6106 1.0186 43 O23 2py -0.4376 -0.8089 0.2015 0.1784 0.5026 0.7851 -0.3649 0.1267 1.1455 1.9642 44 O23 2pz -0.0773 0.1848 -0.0765 0.0135 -0.1535 -0.3699 -0.0148 -0.0964 -0.0133 -0.0249 45 O23 2pz -0.1838 0.7380 0.0728 0.0037 -0.0804 0.1317 0.2001 0.2036 0.2513 0.4708 46 O23 2pz -2.2149 0.6128 -0.2050 -0.0915 -1.0218 0.6726 -0.9003 0.8544 -0.1448 -0.2929 47 O23 3d2- -0.0018 0.0172 -0.0414 -0.0274 0.0317 -0.0476 0.0454 0.0276 -0.0587 -0.1218 48 O23 3d1- -0.0038 0.0044 0.0390 0.0121 -0.0039 0.0912 -0.0236 0.0072 0.0027 -0.0115 49 O23 3d0 0.0225 -0.0110 -0.0068 0.0152 0.0018 -0.0266 -0.0989 0.0141 0.0517 0.0962 50 O23 3d1+ -0.0055 0.0017 0.0358 0.0210 0.0385 0.0458 0.0244 0.0149 -0.0023 0.0251 51 O23 3d2+ -0.0088 -0.0282 0.0188 -0.0164 -0.0032 0.0071 0.0576 -0.0265 0.0463 0.0654 52 N12 1s 0.0184 0.0817 0.0142 -0.0348 0.1519 -0.0050 -0.0258 -0.0012 0.0049 0.0095 53 N12 2px -0.0831 0.0280 -0.0562 0.1247 -0.4994 0.0112 -0.0258 0.0976 0.0550 -0.1719 54 N12 2px -1.4123 0.5327 0.0854 -0.1836 0.4781 0.0432 -0.3428 0.0895 0.0665 0.2165 55 N12 2py -0.0053 0.0499 -0.0666 0.1374 -0.6542 0.0185 0.1022 -0.0288 -0.1200 -0.0747 56 N12 2py -0.0095 -0.0712 0.2691 -0.4942 1.1012 0.0223 -0.2163 -0.0087 0.0091 -0.0293 57 N12 2pz 0.0594 0.0806 -0.1342 0.1635 -0.5472 -0.0411 0.1820 -0.1439 -0.0885 -0.1576 58 N12 2pz 1.2650 0.5813 0.1538 -0.3084 1.0352 -0.0708 0.0164 -0.1180 0.1359 0.2505 59 N3 2py 0.0713 0.0049 0.0161 -0.0375 0.1037 0.0007 0.0663 -0.0940 0.0743 0.0031 60 N3 2py 1.2296 -0.4855 0.0638 -0.0879 0.1411 -0.0251 0.1932 -0.0883 -0.1058 -0.1669 61 N45 1s -0.0191 -0.0333 -0.1448 0.0183 0.0289 0.0430 0.0044 0.0123 0.0049 0.0065 62 N45 2px 0.0425 0.0348 0.4625 0.0253 -0.0537 -0.3458 0.0504 0.7216 -0.8543 0.4501 63 N45 2px 0.5179 0.1297 -0.5544 0.4162 0.2547 0.0338 -0.0149 -0.7455 0.6744 -0.2808 64 N45 2py 0.0135 -0.0230 0.5286 -0.0896 -0.1258 -0.4314 -0.0033 0.0970 0.3126 -0.5833 65 N45 2py 0.0777 -0.1862 -1.2750 0.2669 0.2152 0.1744 -0.0253 0.0224 -0.1549 0.5792 66 N45 2pz 0.0100 -0.0208 -0.5151 0.1738 0.1097 0.3677 0.2788 0.7678 -0.1552 -0.2747 67 N45 2pz 0.4771 0.4997 1.0989 -0.0318 -0.0317 -0.1583 -0.0181 -0.8271 0.0714 0.1236 68 N6 2py -0.0318 -0.0367 -0.1319 -0.0646 -0.0182 0.0834 -0.0484 -0.5635 -0.5866 0.1214 69 N6 2py -0.4127 -0.1981 -0.1557 -0.2267 -0.1128 0.0589 0.0020 0.6459 0.4506 -0.0727 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2250 1.2720 1.2753 1.3237 1.3483 1.3551 1.3735 1.4805 1.5206 2.1295 1 FE1 2py -0.0044 -0.0113 -0.0319 -0.0031 -0.0081 -0.0064 0.0161 0.0099 0.0343 -0.0415 2 FE1 2py -0.0333 -0.0865 -0.2439 -0.0239 -0.0616 -0.0486 0.1235 0.0760 0.2650 -0.3277 3 FE1 2py 0.0287 0.0668 0.1885 0.0259 0.0415 0.0324 -0.0730 -0.1070 -0.1601 0.4054 4 FE1 2py -0.7348 -0.4653 -1.3296 -0.1843 -0.1681 -0.1590 0.2447 -0.3786 -0.1623 -1.0081 5 FE1 2py 0.1960 -0.0485 -0.1896 -0.3276 -0.2891 -0.1626 -0.0088 0.3239 0.1306 -0.2269 6 FE1 3d2- -0.0533 -0.0560 -0.1496 0.0502 -0.0790 -0.0297 0.0441 0.1716 -0.2238 -0.0094 7 FE1 3d2- 0.1962 0.2476 0.6901 -0.0262 0.3275 0.1618 -0.2150 -0.3423 0.4189 0.0867 8 FE1 3d2- 0.3339 -0.3486 -0.8203 0.5629 0.6323 0.3272 0.1946 0.8274 0.3940 0.3301 9 FE1 3d1- -0.1493 -0.0673 -0.1940 -0.0762 -0.0836 -0.0612 0.0832 0.2495 -0.2141 -0.0238 10 FE1 3d1- 0.4429 0.2889 0.8235 0.2670 0.2003 0.1813 -0.3010 -0.6188 0.2936 0.1473 11 FE1 3d1- -0.0147 0.2080 0.5272 -0.5977 -0.2938 -0.2873 0.2982 0.3017 -0.1058 0.1650 12 FE1 4f3- 0.0000 0.0126 -0.0042 -0.0003 0.0000 0.0012 0.0008 0.0003 0.0000 -0.0005 13 FE1 4f2- 0.0020 0.0028 0.0087 -0.0019 0.0098 0.0042 -0.0071 -0.0068 -0.0008 0.0086 14 FE1 4f1- 0.0003 0.0007 0.0020 -0.0006 0.0005 0.0010 -0.0057 -0.0090 -0.0092 0.0004 15 FE2 2py 0.0011 -0.0051 -0.0154 0.0062 -0.0070 -0.0037 0.0146 -0.0031 0.0212 0.1349 16 FE2 2py 0.0083 -0.0395 -0.1198 0.0487 -0.0543 -0.0291 0.1137 -0.0243 0.1663 1.0883 17 FE2 2py -0.0065 0.0311 0.0931 -0.0543 0.0374 0.0209 -0.1145 -0.0244 -0.2142 -1.3464 18 FE2 2py 0.0909 0.1327 0.4092 -0.0065 0.1157 0.0522 -0.0153 0.5550 0.4931 1.2433 19 FE2 2py -0.3048 -0.0426 -0.1264 0.1131 -0.1491 -0.0483 0.0641 -0.0780 -0.0589 0.3835 20 FE2 3d2- 0.0144 0.0046 0.0110 0.0032 -0.0363 -0.0226 0.0555 0.0672 0.0281 0.0007 21 FE2 3d2- -0.0122 0.0080 0.0263 -0.0008 0.0985 0.0716 -0.1991 -0.2213 -0.1390 0.0074 22 FE2 3d2- 0.0458 -0.0352 -0.0993 -0.4798 0.0138 -0.1676 0.3828 0.0143 0.0570 -0.3163 23 FE2 3d1- -0.0198 0.0093 0.0214 -0.0224 -0.0520 -0.0204 -0.0262 -0.0623 -0.1063 0.0030 24 FE2 3d1- 0.0227 -0.0401 -0.1020 0.0824 0.1209 0.0423 0.1329 0.2419 0.4082 -0.0106 25 FE2 3d1- 0.1215 0.1954 0.5611 -0.3102 0.0686 -0.0367 0.0052 0.3244 0.0854 0.5685 26 FE2 4f3- -0.0001 0.0041 -0.0012 0.0001 0.0003 -0.0006 0.0001 0.0003 0.0000 -0.0002 27 FE2 4f2- 0.0032 0.0005 0.0018 0.0025 -0.0031 -0.0012 0.0035 0.0108 0.0096 0.0037 28 FE2 4f1- -0.0024 -0.0002 -0.0008 -0.0015 -0.0019 -0.0006 -0.0028 -0.0055 -0.0145 -0.0060 29 H23 1s 0.3942 -0.3466 -1.0144 -0.2234 -0.2432 -0.1801 0.3252 0.4000 0.0924 0.0280 30 H23 1s -1.5245 0.2710 0.8246 0.2747 0.2227 0.1517 -0.2202 -0.9805 1.1800 -0.4969 31 O1 2py -0.0818 -0.6347 -0.0181 -0.1690 0.6049 0.3341 -0.1727 0.1399 -0.0175 0.0464 32 O1 2py 0.1399 0.8936 0.1454 0.2325 -0.9681 -0.5141 0.2622 -0.2665 -0.0570 -0.0895 33 O1 2py -0.1851 -0.3711 0.6523 0.1092 0.2900 0.0962 -0.5124 -0.3344 -0.2104 -0.1041 34 O1 3d2- 0.0167 0.0158 0.0169 0.0310 -0.0459 -0.0216 0.0049 -0.0343 0.0003 -0.2024 35 O1 3d1- 0.0020 0.0069 0.0043 -0.0402 0.0196 0.0297 -0.0022 -0.0332 0.0224 -0.1813 36 O23 1s 0.1173 0.0391 0.0839 -0.0217 -0.1399 -0.0382 -0.0858 0.0898 0.0192 0.3896 37 O23 1s -0.2436 -0.2489 -0.7710 -0.2535 -0.4440 -0.1971 -0.1085 0.4042 -0.7949 0.4224 38 O23 2px 0.1697 -0.7992 0.6622 0.0366 -0.6405 -0.0527 0.0398 0.0171 -0.5624 0.0040 39 O23 2px -0.5145 0.7800 -1.6640 -0.1555 0.8632 0.0175 0.1432 0.3162 0.8877 -0.0798 40 O23 2px -0.1923 -0.9569 0.3251 0.1182 0.1200 -0.2032 0.2259 0.0394 0.4301 -0.0901 41 O23 2py 0.1505 0.5766 -0.0562 -0.1075 0.3935 0.0848 -0.3722 0.3252 -1.0164 0.0956 42 O23 2py -0.6370 -1.1583 -1.0369 -0.0283 -0.8333 -0.3348 0.9010 -0.0068 1.4358 -0.3076 43 O23 2py -0.7033 0.8189 0.7159 0.3423 0.6313 0.5071 -0.4963 -0.6014 0.2932 -0.3857 44 O23 2pz 0.1064 0.1692 0.4977 0.2809 0.0578 0.0645 0.1500 1.2042 0.3522 0.0308 45 O23 2pz -0.3964 -0.4320 -1.2667 -0.5453 -0.3448 -0.2458 -0.1142 -1.8452 -0.9674 -0.3949 46 O23 2pz -0.1679 0.2644 0.6903 -0.2399 -0.0495 -0.2281 0.8591 0.7256 0.0558 -1.2319 47 O23 3d2- 0.0428 -0.0696 -0.1725 -0.0202 -0.0490 -0.0225 0.0630 0.0257 0.0819 -0.3457 48 O23 3d1- 0.0046 -0.0043 0.0032 -0.0140 0.0349 -0.0207 0.0167 0.1255 0.1785 -0.3129 49 O23 3d0 -0.0455 0.0246 0.0752 -0.0040 0.0450 0.0256 -0.0585 -0.0389 -0.0682 -0.2546 50 O23 3d1+ 0.0001 0.0046 -0.0078 0.0209 -0.0337 0.0401 0.0296 0.1080 0.0758 0.0226 51 O23 3d2+ -0.0061 0.0299 0.1289 0.0412 -0.0354 0.0139 -0.0250 -0.0547 -0.0461 -0.0310 52 N12 1s -0.0037 0.0143 0.0384 0.0307 -0.0201 -0.0031 0.0064 -0.0084 -0.0174 0.0010 53 N12 2px 0.1764 -0.2323 -0.1408 0.8281 0.5123 -0.6618 -0.2243 -0.1373 0.0293 -0.0417 54 N12 2px -0.2125 0.3210 0.3523 -0.7137 -0.6457 0.4068 0.1741 -0.3140 -0.1426 -0.0238 55 N12 2py 0.0712 0.0287 -0.2020 -0.1844 -0.3290 0.6110 -0.7261 0.0099 0.3143 0.0062 56 N12 2py 0.0454 0.0875 0.5308 0.3600 0.3107 -0.4397 0.6713 -0.3116 -0.2234 -0.0588 57 N12 2pz -0.0055 0.0943 0.2657 -0.6750 0.4257 -0.1369 0.7488 -0.1721 0.0189 -0.0044 58 N12 2pz -0.0542 -0.1020 -0.2557 0.7641 -0.0707 0.2766 -0.7280 -0.0919 0.0988 -0.0745 59 N3 2py -0.1074 -0.0373 0.1010 -0.4935 -0.0508 -0.6494 -0.4739 0.1403 0.1463 0.0404 60 N3 2py 0.1974 0.0214 -0.1222 0.5497 0.2786 0.6216 0.4223 0.1038 -0.0006 -0.0110 61 N45 1s 0.0182 0.0088 0.0248 0.0015 0.0038 0.0041 -0.0109 0.0053 -0.0018 -0.0011 62 N45 2px 0.1024 -0.0940 0.0943 -0.1013 0.0766 -0.0941 -0.0407 -0.0291 -0.0185 0.0586 63 N45 2px -0.0372 0.1490 -0.0202 0.2612 -0.1002 0.1511 -0.0773 0.0453 -0.0126 0.0497 64 N45 2py -0.8297 0.0724 -0.0128 0.0889 -0.0384 0.0610 0.0141 -0.0615 -0.0002 0.0971 65 N45 2py 0.8626 -0.0442 0.1472 -0.1381 0.0784 -0.0386 -0.1411 0.0009 -0.1225 -0.1089 66 N45 2pz -0.6371 0.0992 0.2790 0.0735 0.0557 0.0461 -0.0644 0.0483 0.0701 -0.0629 67 N45 2pz 0.4045 -0.1824 -0.5315 0.0660 -0.1846 -0.0760 0.1117 -0.1947 -0.1318 -0.1589 68 N6 2py -0.4791 -0.0796 -0.0235 0.1696 -0.0236 -0.0461 0.0107 -0.0057 0.0181 -0.0014 69 N6 2py 0.4428 0.0906 0.0094 -0.3323 0.0614 0.0214 0.0317 -0.0387 -0.0535 -0.0994 Orbital 51 52 Energy 2.1776 2.2411 1 FE1 2py -0.0578 -0.0014 2 FE1 2py -0.4571 -0.0109 3 FE1 2py 0.6006 0.0139 4 FE1 2py -0.1671 -0.0169 5 FE1 2py -0.1091 -0.0036 6 FE1 3d2- -0.0299 -0.0019 7 FE1 3d2- 0.0604 0.0072 8 FE1 3d2- 0.1201 0.0072 9 FE1 3d1- 0.0085 0.0013 10 FE1 3d1- -0.0854 -0.0029 11 FE1 3d1- -0.1002 0.0055 12 FE1 4f3- 0.0002 -0.0267 13 FE1 4f2- 0.0067 0.0005 14 FE1 4f1- -0.0158 -0.0003 15 FE2 2py -0.0679 0.0001 16 FE2 2py -0.5494 0.0004 17 FE2 2py 0.6475 -0.0011 18 FE2 2py -0.1639 0.0094 19 FE2 2py -0.0180 0.0022 20 FE2 3d2- 0.0365 0.0004 21 FE2 3d2- -0.1411 -0.0020 22 FE2 3d2- 0.1202 0.0036 23 FE2 3d1- -0.0818 -0.0019 24 FE2 3d1- 0.3013 0.0064 25 FE2 3d1- -0.0911 0.0056 26 FE2 4f3- -0.0001 -0.0008 27 FE2 4f2- 0.0097 0.0001 28 FE2 4f1- -0.0120 -0.0002 29 H23 1s 0.3657 0.0080 30 H23 1s 0.2588 0.0058 31 O1 2py 0.0080 0.0106 32 O1 2py -0.0420 -0.0013 33 O1 2py 0.1031 -0.1232 34 O1 3d2- -0.2019 0.5841 35 O1 3d1- 0.0739 -0.0421 36 O23 1s 0.3783 -0.0099 37 O23 1s 0.1230 -0.0253 38 O23 2px -0.2162 0.0128 39 O23 2px 0.5532 0.0134 40 O23 2px 0.0707 -0.2074 41 O23 2py -0.3597 -0.0142 42 O23 2py 0.8788 0.0114 43 O23 2py 0.3174 0.1265 44 O23 2pz 0.0931 0.0037 45 O23 2pz -0.1613 -0.0124 46 O23 2pz -0.1198 -0.0050 47 O23 3d2- -0.3834 -0.5755 48 O23 3d1- -0.6574 0.0337 49 O23 3d0 -0.4915 -0.0046 50 O23 3d1+ -0.4591 -0.0905 51 O23 3d2+ 0.0089 -0.9900 52 N12 1s 0.0014 0.0001 53 N12 2px -0.0302 -0.0195 54 N12 2px -0.0624 0.0540 55 N12 2py -0.0525 0.0100 56 N12 2py 0.0675 -0.0318 57 N12 2pz -0.0739 -0.0013 58 N12 2pz 0.1298 -0.0002 59 N3 2py 0.0004 -0.0102 60 N3 2py 0.0864 0.0350 61 N45 1s -0.0027 0.0000 62 N45 2px -0.0350 -0.0110 63 N45 2px -0.0793 0.0273 64 N45 2py -0.0821 0.0061 65 N45 2py 0.0046 -0.0187 66 N45 2pz 0.0765 0.0005 67 N45 2pz -0.0038 -0.0024 68 N6 2py -0.0102 -0.0068 69 N6 2py 0.0699 0.0192 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 649 u2udud uuuu -0.449536 0.202082 650 u2uduu duuu 0.317776 0.100981 651 u2uduu uduu 0.247028 0.061023 653 u2uduu uudu 0.301176 0.090707 656 u2uduu uuud 0.255772 0.065419 836 u2uudd uuuu -0.159883 0.025563 837 u2uudu duuu 0.112975 0.012763 838 u2uudu uduu 0.089523 0.008014 840 u2uudu uudu 0.107379 0.011530 843 u2uudu uuud 0.092386 0.008535 1280 u2uuud duuu 0.261593 0.068431 1281 u2uuud uduu 0.203949 0.041595 1282 u2uuuu dduu -0.166542 0.027736 1285 u2uuud uudu 0.248041 0.061524 1286 u2uuuu dudu -0.202431 0.040978 1287 u2uuuu uddu -0.172674 0.029816 1296 u2uuud uuud 0.211030 0.044534 1297 u2uuuu duud -0.172278 0.029680 1298 u2uuuu udud -0.146879 0.021573 1300 u2uuuu uudd -0.168117 0.028263 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.18 0.69 Integral section 0.00 0.00 Orbital transfm. 1.52 1.71 3-part. density 169.84 170.02 Integral section 0.83 1.56 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 504 496 Cond nr: .28E+07 .11E+07 CPU sec: 1337.0 1288.5 2625.4 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .24E+05 .57E+06 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .62E+05 .19E+04 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 504 496 Cond nr: .15E+08 .27E+07 CPU sec: 1338.7 1258.9 2597.6 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .16E+07 .96E+06 CPU sec: 3.0 2.1 5.1 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .74E+03 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .74E+03 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .36E+06 .58E+06 CPU sec: 0.1 0.1 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.9 1.8 CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 2678.9 2549.7 5228.6 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917518 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.001286-0.051023-0.006511-0.189504-0.138137-0.107198-0.198658-0.776560-1.466306 0.014214 2 0.001265-0.051274-0.006615-0.189133-0.138511-0.107565-0.198848-0.776940-1.467621 0.004416 3 0.001257-0.051234-0.006614-0.189181-0.138419-0.107564-0.198824-0.776823-1.467401 0.001005 4 0.001259-0.051224-0.006614-0.189211-0.138431-0.107577-0.198821-0.776828-1.467447 0.000364 5 0.001258-0.051219-0.006615-0.189221-0.138425-0.107580-0.198817-0.776817-1.467435 0.000066 6 0.001258-0.051219-0.006614-0.189219-0.138425-0.107579-0.198817-0.776817-1.467431 0.000014 7 0.001258-0.051219-0.006614-0.189219-0.138425-0.107579-0.198817-0.776817-1.467431 0.000003 8 0.001258-0.051219-0.006614-0.189219-0.138425-0.107579-0.198817-0.776817-1.467431 0.000006 9 0.001258-0.051219-0.006614-0.189219-0.138425-0.107579-0.198817-0.776817-1.467431 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00061830 0.00064007 0.00125837 VJTIP -0.00000543 0.00000429 -0.00000114 VJTIM -0.01511979 -0.03609836 -0.05121814 ATVX -0.00492106 -0.00169330 -0.00661436 AIVX -0.10840915 -0.08080960 -0.18921874 VJAIP -0.04070614 -0.03454840 -0.07525454 VJAIM -0.03391664 -0.02925363 -0.06317026 BVATP -0.01606262 -0.00566541 -0.02172803 BVATM -0.03402313 -0.05182756 -0.08585069 BJATP -0.06031670 -0.03174112 -0.09205781 BJATM -0.07052062 -0.03623833 -0.10675895 BJAIP -0.31717027 -0.18728561 -0.50445588 BJAIM -0.12665329 -0.14570762 -0.27236091 Summed: -0.82720653 -0.64022456 -1.46743109 Reference energy: -303.4702204768 E2 (Non-variational): -1.4674310867 Shift correction: -0.0291976626 E2 (Variational): -1.4966287493 Total energy: -304.9668492262 Residual norm: 0.0000000726 Reference weight: 0.72608 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1141930744 One Inactive Excited: -0.3867771407 Two Inactive Excited: -0.9664608716 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.45532167 -0.00000101 -0.00000173 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.45226176 0.00000507 0.00000643 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.45112390 -0.00000107 -0.00000074 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.41829882 0.00000399 0.00000460 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.41257797 -0.00000730 -0.00000871 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.39627391 -0.00000704 -0.00000885 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.38679835 -0.00000826 -0.00001531 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.38583872 -0.00000797 -0.00001412 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.38471689 0.00001062 0.00001570 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.38308608 0.00000780 0.00001285 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.37926761 -0.00000040 -0.00000124 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.37606567 0.00000321 0.00000647 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.37124456 0.00000441 0.00000820 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.36298598 0.00000902 0.00001121 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.35947216 0.00000371 0.00000521 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.35543261 -0.00001738 -0.00002426 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.35214940 0.00000263 0.00000141 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.35133879 -0.00001302 -0.00001448 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.34929433 0.00001605 0.00001901 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.34704708 -0.00000941 -0.00001174 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.34204517 -0.00001310 -0.00001843 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.33886353 -0.00000269 -0.00000345 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.32856438 0.00001584 0.00001961 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.32042145 0.00001379 0.00001465 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.31423322 0.00000139 0.00000131 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.31171095 -0.00004961 -0.00006146 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.30809060 0.00002774 0.00003739 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.30679363 -0.00000043 -0.00000274 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.30540235 0.00001154 0.00001213 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.30318800 0.00001140 0.00001544 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.30043352 -0.00000795 -0.00001004 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.29776230 -0.00000060 -0.00000100 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.29153257 -0.00002360 -0.00002909 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.29071662 0.00000135 0.00000088 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.28892521 -0.00001166 -0.00001312 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.28844471 -0.00000795 -0.00000884 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.28733331 0.00000182 0.00000248 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.28623223 0.00000397 0.00000315 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.28449598 -0.00000585 -0.00000343 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.28158546 -0.00000233 -0.00000158 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.27451334 0.00000093 0.00000153 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.27353883 -0.00000422 -0.00000665 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.27022256 0.00000269 0.00000160 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.26215028 0.00000062 0.00000125 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.25638878 -0.00000149 -0.00000328 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.25479753 -0.00001525 -0.00001358 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.25427043 -0.00004884 -0.00005051 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.25272747 0.00001831 0.00002152 0.00000000 VJTU 1 Mu1.0049 In1.007 -0.25143675 0.00000442 0.00000380 0.00000000 VJTU 1 Mu1.0050 In1.007 -0.24746550 -0.00002897 -0.00003264 0.00000000 VJTU 1 Mu1.0051 In1.007 -0.24372898 0.00005680 0.00006362 0.00000000 VJTU 1 Mu1.0052 In1.007 -0.24214507 0.00003471 0.00003675 0.00000000 VJTU 1 Mu1.0053 In1.007 -0.24102262 0.00003724 0.00003694 0.00000000 VJTU 1 Mu1.0054 In1.007 -0.24043392 -0.00008139 -0.00008667 0.00000001 VJTU 1 Mu1.0055 In1.007 -0.23973883 0.00012944 0.00013610 0.00000002 VJTU 1 Mu1.0056 In1.007 -0.23885747 0.00003816 0.00003998 0.00000000 VJTU 1 Mu1.0057 In1.007 -0.23776561 -0.00002752 -0.00002947 0.00000000 VJTU 1 Mu1.0058 In1.007 -0.23751851 0.00001281 0.00000877 0.00000000 VJTU 1 Mu1.0059 In1.007 -0.23293511 0.00001240 0.00001024 0.00000000 VJTU 1 Mu1.0060 In1.007 -0.23118116 0.00001084 0.00001594 0.00000000 VJTU 1 Mu1.0061 In1.007 -0.22995354 -0.00001187 -0.00001095 0.00000000 VJTU 1 Mu1.0062 In1.007 -0.22949740 0.00000740 0.00000683 0.00000000 VJTU 1 Mu1.0063 In1.007 -0.22360159 -0.00000461 -0.00000570 0.00000000 VJTU 1 Mu1.0064 In1.007 -0.22224406 -0.00000909 -0.00000665 0.00000000 VJTU 1 Mu1.0065 In1.007 -0.22081738 -0.00000457 -0.00000557 0.00000000 VJTU 1 Mu1.0066 In1.007 -0.21807223 -0.00000130 0.00000212 0.00000000 VJTU 1 Mu1.0067 In1.007 -0.21607602 -0.00000703 -0.00000632 0.00000000 VJTU 1 Mu1.0068 In1.007 -0.21577878 -0.00000391 -0.00000146 0.00000000 VJTU 1 Mu1.0069 In1.007 -0.21553500 0.00001217 0.00001352 0.00000000 VJTU 1 Mu1.0070 In1.007 -0.21428097 0.00000457 0.00000375 0.00000000 VJTU 1 Mu1.0071 In1.007 -0.21400985 0.00001509 0.00001473 0.00000000 VJTU 1 Mu1.0072 In1.007 -0.21098915 -0.00000481 -0.00000447 0.00000000 VJTU 1 Mu1.0073 In1.007 -0.20869276 -0.00001643 -0.00002434 0.00000000 VJTU 1 Mu1.0074 In1.007 -0.20794947 -0.00000670 -0.00000855 0.00000000 VJTU 1 Mu1.0075 In1.007 -0.20487042 -0.00000503 -0.00000775 0.00000000 VJTU 1 Mu1.0076 In1.007 -0.19672847 -0.00001175 -0.00001595 0.00000000 VJTU 1 Mu1.0077 In1.007 -0.19107295 -0.00000253 -0.00000315 0.00000000 VJTU 1 Mu1.0078 In1.007 -0.18795798 -0.00001309 -0.00001608 0.00000000 VJTU 1 Mu1.0079 In1.007 -0.18305962 0.00001376 0.00001642 0.00000000 VJTU 1 Mu1.0080 In1.007 -0.17857279 -0.00000102 -0.00000124 0.00000000 VJTU 1 Mu1.0081 In1.007 -0.17166874 0.00001839 0.00001931 0.00000000 VJTU 1 Mu1.0082 In1.007 -0.16745605 -0.00003128 -0.00003357 0.00000000 VJTU 1 Mu1.0083 In1.007 -0.16675852 0.00000200 0.00000205 0.00000000 VJTU 1 Mu1.0084 In1.007 -0.16634161 0.00005244 0.00005459 0.00000000 VJTU 1 Mu1.0085 In1.007 -0.16556140 0.00003601 0.00003715 0.00000000 VJTU 1 Mu1.0086 In1.007 -0.16238608 0.00001497 0.00001579 0.00000000 VJTU 1 Mu1.0087 In1.007 -0.16162315 0.00000424 0.00000582 0.00000000 VJTU 1 Mu1.0088 In1.007 -0.15732166 0.00001077 0.00001361 0.00000000 VJTU 1 Mu1.0089 In1.007 -0.15695817 -0.00000358 -0.00000428 0.00000000 VJTU 1 Mu1.0090 In1.007 -0.15540020 -0.00000520 -0.00000787 0.00000000 VJTU 1 Mu1.0091 In1.007 -0.15432080 0.00000648 0.00001188 0.00000000 VJTU 1 Mu1.0092 In1.007 -0.15241710 0.00001087 0.00001183 0.00000000 VJTU 1 Mu1.0093 In1.007 -0.14597288 0.00000784 0.00003276 0.00000000 VJTU 1 Mu1.0094 In1.007 -0.14455364 -0.00000733 -0.00000129 0.00000000 VJTU 1 Mu1.0095 In1.007 -0.14318961 0.00002035 0.00003783 0.00000000 VJTU 1 Mu1.0096 In1.007 -0.14231803 0.00001213 0.00003088 0.00000000 VJTU 1 Mu1.0097 In1.007 -0.13630048 -0.00000265 -0.00000411 0.00000000 VJTU 1 Mu1.0098 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Mu2.0008 In2.003 In1.013 -0.12285739 0.00003637 0.00003822 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.013 0.08640833 0.00012788 -0.00007688 -0.00000001 VJTIP 2 Mu2.0010 In2.003 In1.013 0.18572819 -0.00002860 0.00003423 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.013 0.22825923 -0.00012010 0.00015251 -0.00000002 VJTIP 2 Mu2.0012 In2.003 In1.013 0.24014640 -0.00000395 0.00000267 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.013 0.24081407 -0.00002351 0.00002912 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.013 0.25076481 0.00006781 -0.00009738 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.013 0.28367329 -0.00015028 0.00021711 -0.00000003 VJTIP 2 Mu2.0016 In2.003 In1.013 0.28531516 -0.00008838 0.00012507 -0.00000001 VJTIP 2 Mu2.0017 In2.003 In1.013 0.29851267 -0.00063332 0.00081564 -0.00000052 VJTIP 2 Mu2.0001 In2.003 In1.014 -0.36778832 0.00000172 0.00001638 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.014 -0.35791993 0.00002249 0.00003654 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.014 -0.30418297 -0.00005407 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0.24986630 -0.00044184 0.00058066 -0.00000026 VJTIP 2 Mu2.0017 In2.003 In1.014 0.26306380 -0.00034870 0.00046725 -0.00000016 VJTIP 2 Mu2.0018 In2.003 In1.014 0.27073743 0.00068207 -0.00091057 -0.00000062 VJTIP 2 Mu2.0019 In2.003 In1.014 0.27684018 0.00014106 -0.00021401 -0.00000003 VJTIP 2 Mu2.0020 In2.003 In1.014 0.29947216 0.00012725 -0.00016014 -0.00000002 VJTIP 2 Mu2.0001 In2.003 In1.015 -0.38277169 0.00000005 -0.00001110 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.015 -0.37290330 -0.00001683 -0.00001121 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.015 -0.31916633 -0.00001149 -0.00000036 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.015 -0.29590045 -0.00000608 -0.00000417 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.015 -0.25196188 0.00000060 -0.00000204 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.015 -0.23375438 -0.00001341 -0.00001076 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.015 -0.18822493 0.00003557 0.00003782 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.015 -0.17328962 0.00000558 0.00000920 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.015 0.03597610 0.00003529 0.00000238 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.015 0.13529596 0.00004285 -0.00004809 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.015 0.17782700 -0.00008612 0.00007488 -0.00000001 VJTIP 2 Mu2.0012 In2.003 In1.015 0.18971417 -0.00014178 0.00015668 -0.00000002 VJTIP 2 Mu2.0013 In2.003 In1.015 0.19038184 0.00020156 -0.00022053 -0.00000004 VJTIP 2 Mu2.0014 In2.003 In1.015 0.20033258 0.00012538 -0.00012969 -0.00000002 VJTIP 2 Mu2.0015 In2.003 In1.015 0.23324105 -0.00075636 0.00096253 -0.00000073 VJTIP 2 Mu2.0016 In2.003 In1.015 0.23488293 0.00033645 -0.00043004 -0.00000014 VJTIP 2 Mu2.0017 In2.003 In1.015 0.24808043 -0.00044154 0.00056454 -0.00000025 VJTIP 2 Mu2.0018 In2.003 In1.015 0.25575406 -0.00061956 0.00081188 -0.00000050 VJTIP 2 Mu2.0019 In2.003 In1.015 0.26185681 0.00002960 -0.00006221 0.00000000 VJTIP 2 Mu2.0020 In2.003 In1.015 0.28448879 0.00012547 -0.00016522 -0.00000002 VJTIP 2 Mu2.0001 In2.003 In1.016 -0.43754375 -0.00000334 0.00000019 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.016 -0.42767537 0.00000567 0.00000610 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.016 -0.37393840 -0.00002065 -0.00003520 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.016 -0.35067252 0.00001155 0.00001630 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.016 -0.30673394 0.00000072 -0.00000149 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.016 -0.28852644 0.00000579 0.00000830 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.016 -0.24299700 0.00001884 0.00001168 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.016 -0.22806169 0.00000985 0.00002094 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.016 -0.01879597 0.00003772 0.00000549 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.016 0.08052389 -0.00002946 0.00001981 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 0.12305494 -0.00001845 0.00001949 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.016 0.13494210 0.00006904 -0.00006175 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.016 0.13560977 -0.00000722 0.00000382 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.016 0.14556052 0.00011782 -0.00011426 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.016 0.17846899 0.00012714 -0.00013306 -0.00000002 VJTIP 2 Mu2.0016 In2.003 In1.016 0.18011086 -0.00018901 0.00020708 -0.00000004 VJTIP 2 Mu2.0017 In2.003 In1.016 0.19330837 -0.00044268 0.00043826 -0.00000019 VJTIP 2 Mu2.0018 In2.003 In1.016 0.20098199 0.00024463 -0.00029498 -0.00000007 VJTIP 2 Mu2.0019 In2.003 In1.016 0.20708474 0.00007195 -0.00011257 -0.00000001 VJTIP 2 Mu2.0020 In2.003 In1.016 0.22971673 0.00007470 -0.00009921 -0.00000001 VJTIP 2 Mu2.0021 In2.003 In1.016 0.25125599 -0.00000467 0.00001738 0.00000000 VJTIP 2 Mu2.0022 In2.003 In1.016 0.25600347 -0.00038102 0.00052190 -0.00000020 VJTIP 2 Mu2.0001 In2.003 In1.017 -0.47392179 -0.00000593 -0.00001850 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.017 -0.46405340 -0.00001090 -0.00000920 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.017 -0.41031644 0.00000314 0.00001300 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.017 -0.38705056 -0.00000901 -0.00001264 0.00000000 VJTIP 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0.00030997 -0.00000010 VJTIP 2 Mu2.0018 In2.003 In1.017 0.16460396 -0.00042228 0.00043970 -0.00000019 VJTIP 2 Mu2.0019 In2.003 In1.017 0.17070671 -0.00004264 0.00003257 0.00000000 VJTIP 2 Mu2.0020 In2.003 In1.017 0.19333869 0.00006529 -0.00008098 -0.00000001 VJTIP 2 Mu2.0021 In2.003 In1.017 0.21487795 -0.00043665 0.00054213 -0.00000024 VJTIP 2 Mu2.0022 In2.003 In1.017 0.21962544 -0.00023264 0.00031026 -0.00000007 VJTIP 2 Mu2.0023 In2.003 In1.017 0.27415239 -0.00000601 0.00001465 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.007 -0.22583445 0.00000887 0.00001499 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 -0.21596607 -0.00000019 -0.00000052 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 -0.16222910 -0.00000226 -0.00000295 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 -0.13896322 -0.00000224 -0.00000169 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 -0.09502464 0.00000102 0.00000025 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 -0.07681714 0.00001194 0.00000781 0.00000000 VJTIP 2 Mu2.0007 In2.004 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In1.010 -0.95346821 -0.00002435 -0.00002185 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.90952963 0.00000689 0.00000623 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.89132213 -0.00004074 -0.00003987 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 -0.84579269 -0.00000231 -0.00000089 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 -0.83085737 -0.00000236 -0.00000100 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 -0.62159166 -0.00002433 -0.00002774 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.010 -0.52227180 0.00004709 0.00005249 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.010 -0.47974075 -0.00001253 -0.00000851 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.010 -0.46785359 -0.00030255 -0.00038927 0.00000012 VJTIP 2 Mu2.0013 In2.008 In1.010 -0.46718592 0.00015189 0.00019610 0.00000003 VJTIP 2 Mu2.0014 In2.008 In1.010 -0.45723517 -0.00000006 0.00000029 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.010 -0.42432670 -0.00051865 -0.00065585 0.00000034 VJTIP 2 Mu2.0016 In2.008 In1.010 -0.42268483 0.00073751 0.00093364 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VJTIP 2 Mu2.0008 In2.008 In1.013 -0.93976384 0.00006723 0.00006519 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 -0.73049813 -0.00004914 -0.00005675 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.013 -0.63117827 -0.00002281 -0.00003072 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.013 -0.58864722 0.00012834 0.00016834 0.00000002 VJTIP 2 Mu2.0012 In2.008 In1.013 -0.57676006 -0.00076798 -0.00103761 0.00000080 VJTIP 2 Mu2.0013 In2.008 In1.013 -0.57609239 0.00034714 0.00047462 0.00000016 VJTIP 2 Mu2.0014 In2.008 In1.013 -0.56614164 0.00005914 0.00007559 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.013 -0.53323317 -0.00031531 -0.00042961 0.00000014 VJTIP 2 Mu2.0016 In2.008 In1.013 -0.53159130 0.00048567 0.00066050 0.00000032 VJTIP 2 Mu2.0017 In2.008 In1.013 -0.51839379 0.00006803 0.00008431 0.00000001 VJTIP 2 Mu2.0018 In2.008 In1.013 -0.51072017 0.00231389 0.00314279 0.00000727 VJTIP 2 Mu2.0019 In2.008 In1.013 -0.50461742 -0.00077690 -0.00106098 0.00000082 VJTIP 2 Mu2.0020 In2.008 In1.013 -0.48198543 0.00010108 0.00013819 0.00000001 VJTIP 2 Mu2.0021 In2.008 In1.013 -0.46044617 0.00017987 0.00026584 0.00000005 VJTIP 2 Mu2.0022 In2.008 In1.013 -0.45569869 -0.00011363 -0.00015876 0.00000002 VJTIP 2 Mu2.0023 In2.008 In1.013 -0.40117174 0.00000277 0.00000081 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.013 -0.34386103 0.00000675 0.00000823 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.014 -1.18469478 0.00012006 0.00010967 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.014 -1.17482639 0.00000074 -0.00000092 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.014 -1.12108942 -0.00013795 -0.00012321 0.00000002 VJTIP 2 Mu2.0004 In2.008 In1.014 -1.09782355 0.00005790 0.00005729 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.014 -1.05388497 -0.00005308 -0.00004846 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -1.03567747 -0.00002150 -0.00002975 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.99014802 -0.00002667 -0.00001919 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.97521271 0.00000775 0.00001778 0.00000000 VJTIP 2 Mu2.0009 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0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.014 -0.49114755 -0.00001447 -0.00010168 0.00000000 VJTIP 2 Mu2.0023 In2.008 In1.014 -0.43662060 0.00001609 0.00004145 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.014 -0.37930989 -0.00000469 -0.00002235 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.015 -1.19967814 -0.00016646 -0.00014703 0.00000002 VJTIP 2 Mu2.0002 In2.008 In1.015 -1.18980976 0.00003118 0.00002787 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.015 -1.13607279 -0.00014849 -0.00013497 0.00000002 VJTIP 2 Mu2.0004 In2.008 In1.015 -1.11280691 0.00001764 0.00001123 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.015 -1.06886833 -0.00008422 -0.00007764 0.00000001 VJTIP 2 Mu2.0006 In2.008 In1.015 -1.05066083 0.00002196 0.00002312 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -1.00513139 -0.00007745 -0.00007406 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.99019608 0.00001216 0.00001164 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 -0.78093036 -0.00013139 -0.00015897 0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.015 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0.00000911 0.00001158 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.007 -0.42886752 -0.00000025 -0.00000146 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.007 -0.37513055 0.00004588 0.00006615 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.007 -0.35186468 -0.00000490 -0.00001093 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.007 -0.30792610 -0.00001544 -0.00002038 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.007 -0.28971860 0.00001704 0.00001647 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.007 -0.24418915 -0.00001711 -0.00002654 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.007 -0.22925384 -0.00001345 -0.00002100 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.007 -0.01998812 -0.00004707 -0.00000675 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.007 0.07933174 0.00000332 -0.00000007 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.007 0.12186278 0.00004990 -0.00003753 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.007 0.13374995 0.00000801 -0.00000725 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.007 0.13441762 0.00003261 -0.00002807 0.00000000 VJTIP 2 Mu2.0014 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0.00141376 0.00165150 0.00000233 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.26438531 -0.00138060 -0.00157856 0.00000218 VJTIM 1 Mu1.0020 In1.013 In1.011 0.11077537 0.00114052 -0.00069659 -0.00000079 VJTIM 1 Mu1.0021 In1.013 In1.011 0.11150694 -0.00129051 0.00079766 -0.00000103 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.85889381 -0.00027406 -0.00014710 0.00000004 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.84714918 0.00000707 0.00000479 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.82397918 0.00001313 -0.00000058 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.80375550 0.00002103 0.00011523 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.80084800 -0.00000863 0.00009225 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.78649018 0.00080144 0.00110667 0.00000089 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.75051061 0.00008221 0.00007522 0.00000001 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.42543380 0.00003589 -0.00000387 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.42528844 -0.00002943 0.00000753 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.41059121 -0.00018116 -0.00015968 0.00000003 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.39667091 -0.00002261 -0.00002801 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.37680199 -0.00002827 -0.00003477 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.37677757 0.00002196 0.00003288 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.36252619 -0.00012116 -0.00010681 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.35480545 -0.00028062 -0.00033998 0.00000010 VJTIM 1 Mu1.0016 In1.013 In1.012 -0.35267380 0.00026099 0.00029683 0.00000008 VJTIM 1 Mu1.0017 In1.013 In1.012 -0.33915293 -0.00004143 -0.00004066 0.00000000 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.30636318 0.00024187 0.00029589 0.00000007 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.30404882 -0.00021961 -0.00030674 0.00000007 VJTIM 1 Mu1.0020 In1.013 In1.012 0.07111186 0.00015303 -0.00006413 -0.00000001 VJTIM 1 Mu1.0021 In1.013 In1.012 0.07184343 -0.00018288 0.00007670 -0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.21613618 -0.00026004 -0.00023628 0.00000006 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.20439155 0.00001210 0.00001176 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.18122155 0.00000672 0.00000713 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.16099787 0.00020689 0.00016438 0.00000003 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.15809037 0.00020640 0.00015831 0.00000003 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.14373255 0.00094796 0.00064300 0.00000061 VJTIM 1 Mu1.0007 In1.014 In1.007 -0.10775298 0.00007021 0.00004107 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.21732383 0.00009970 -0.00007797 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.007 0.21746919 -0.00007894 0.00005624 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.007 0.23216642 -0.00028981 0.00023562 -0.00000007 VJTIM 1 Mu1.0011 In1.014 In1.007 0.24608672 -0.00001175 -0.00000006 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.26595564 0.00024652 -0.00024664 -0.00000006 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26598006 -0.00029426 0.00029270 -0.00000009 VJTIM 1 Mu1.0014 In1.014 In1.007 0.28023144 0.00049764 -0.00049917 -0.00000025 VJTIM 1 Mu1.0015 In1.014 In1.007 0.28795218 0.00007151 -0.00005981 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.007 0.29008383 -0.00009616 0.00009099 -0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.23214705 -0.00010076 -0.00007858 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.22040242 0.00000373 -0.00000155 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.19723242 0.00000779 0.00000715 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.17700874 0.00009905 0.00007532 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.17410124 0.00020034 0.00019327 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.15974342 -0.00014424 -0.00012531 0.00000002 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.12376385 -0.00000219 -0.00000248 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.20131296 -0.00008597 0.00007291 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.008 0.20145832 -0.00000826 0.00002144 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.21615555 0.00006701 -0.00009822 -0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.008 0.23007585 0.00002333 -0.00002845 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.24994477 0.00021952 -0.00022399 -0.00000005 VJTIM 1 Mu1.0013 In1.014 In1.008 0.24996919 0.00013492 -0.00014269 -0.00000002 VJTIM 1 Mu1.0014 In1.014 In1.008 0.26422057 -0.00020865 0.00023532 -0.00000005 VJTIM 1 Mu1.0015 In1.014 In1.008 0.27194131 0.00012013 -0.00012024 -0.00000001 VJTIM 1 Mu1.0016 In1.014 In1.008 0.27407296 0.00063298 -0.00071458 -0.00000045 VJTIM 1 Mu1.0017 In1.014 In1.008 0.28759383 -0.00002034 0.00003025 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.80147681 0.00095513 0.00076527 0.00000073 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.78973217 -0.00003418 -0.00002438 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.76656218 -0.00005182 -0.00005221 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.74633849 -0.00067686 -0.00057727 0.00000039 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.74343100 -0.00074459 -0.00063317 0.00000047 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.72907317 -0.00333652 -0.00281628 0.00000940 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.69309361 -0.00038018 -0.00036324 0.00000014 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.36801680 0.00006312 0.00004794 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.36787143 -0.00005702 -0.00005143 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.35317420 -0.00011585 -0.00015461 0.00000002 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.33925391 0.00008259 0.00004309 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.31938498 -0.00029943 -0.00036781 0.00000011 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.31936057 0.00032270 0.00039673 0.00000013 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.30510918 -0.00040994 -0.00045561 0.00000019 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.29738845 0.00018587 0.00018545 0.00000003 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.29525679 -0.00019486 -0.00022151 0.00000004 VJTIM 1 Mu1.0017 In1.014 In1.009 -0.28173593 -0.00006976 -0.00004314 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.009 -0.24894617 0.00081730 0.00093519 0.00000076 VJTIM 1 Mu1.0019 In1.014 In1.009 -0.24663182 -0.00085226 -0.00098188 0.00000084 VJTIM 1 Mu1.0020 In1.014 In1.009 0.12852886 0.00002497 -0.00003549 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.009 0.12926043 0.00004079 -0.00001580 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.83537500 0.00074957 0.00057717 0.00000043 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.82363037 -0.00002498 -0.00001584 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.80046037 -0.00004619 -0.00003863 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.78023669 -0.00027261 -0.00027232 0.00000007 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.77732919 -0.00040797 -0.00039618 0.00000016 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.76297137 -0.00190526 -0.00167495 0.00000319 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.72699180 -0.00022303 -0.00021199 0.00000005 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.40191499 -0.00007582 -0.00010154 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.40176963 0.00007529 0.00009291 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.38707240 -0.00023916 -0.00022131 0.00000005 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.37315210 -0.00002822 -0.00004415 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.35328318 -0.00026647 -0.00033148 0.00000009 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.35325876 0.00028354 0.00035085 0.00000010 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.33900738 -0.00012667 -0.00020833 0.00000003 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.33128664 -0.00008600 -0.00010448 0.00000001 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.32915499 0.00005980 0.00008406 0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.31563412 0.00000749 0.00002564 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.28284437 0.00055243 0.00065963 0.00000036 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.28053001 -0.00055098 -0.00067393 0.00000037 VJTIM 1 Mu1.0020 In1.014 In1.010 0.09463067 0.00001400 -0.00000886 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.010 0.09536224 0.00017794 -0.00009591 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.85467916 0.00026591 0.00016925 0.00000005 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.84293452 0.00001563 0.00000220 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.81976453 -0.00003885 -0.00002820 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.79954084 -0.00037078 -0.00028484 0.00000011 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.79663335 0.00001706 -0.00003658 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.78227552 0.00082110 0.00072356 0.00000059 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.74629596 0.00007639 0.00008057 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.42121915 0.00010009 0.00014044 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.42107379 0.00005364 0.00005865 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.40637656 -0.00038434 -0.00045428 0.00000017 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.39245626 -0.00010547 -0.00006821 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.37258733 -0.00036069 -0.00045467 0.00000016 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.37256292 -0.00004737 -0.00019863 0.00000001 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.35831153 0.00039709 0.00050095 0.00000020 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.35059080 0.00002645 -0.00002497 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.34845914 -0.00003677 0.00010097 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.33493828 0.00010794 0.00011342 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.30214852 0.00083179 0.00101049 0.00000084 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.29983417 0.00136242 0.00123698 0.00000169 VJTIM 1 Mu1.0020 In1.014 In1.011 0.07532651 -0.00832814 0.00363626 -0.00003028 VJTIM 1 Mu1.0021 In1.014 In1.011 0.07605808 0.00040146 -0.00017717 -0.00000007 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.89434268 -0.00001188 -0.00001844 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.88259804 0.00000205 -0.00004471 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.85942804 0.00003021 0.00002943 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.83920436 0.00012055 0.00009469 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.83629686 0.00361511 0.00306240 0.00001107 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.82193904 0.00002083 0.00003984 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.78595947 0.00000072 0.00000304 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.46088267 0.00003884 0.00007559 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.46073730 0.00005689 0.00006466 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.44604007 -0.00017460 -0.00016976 0.00000003 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.43211978 -0.00002608 -0.00001734 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.41225085 -0.00007207 -0.00009201 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.41222643 0.00002000 -0.00003273 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.39797505 0.00004920 0.00005557 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.39025431 -0.00008217 -0.00008753 0.00000001 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.38812266 -0.00007428 -0.00065717 0.00000005 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.37460179 0.00002505 0.00002858 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.34181204 0.00014333 0.00018220 0.00000003 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.33949769 -0.00011650 0.00023024 -0.00000003 VJTIM 1 Mu1.0020 In1.014 In1.012 0.03566300 -0.00128443 0.00028778 -0.00000037 VJTIM 1 Mu1.0021 In1.014 In1.012 0.03639456 0.00013086 -0.00002873 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.94428147 0.00043889 0.00036542 0.00000016 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.93253684 -0.00000827 -0.00000555 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.90936684 -0.00001332 -0.00000615 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.88914316 0.00068591 0.00054219 0.00000037 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.88623566 0.00055261 0.00043841 0.00000024 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.87187784 -0.00046885 -0.00052571 0.00000025 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.83589827 -0.00011747 -0.00008177 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.51082146 -0.00023374 -0.00028254 0.00000007 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.51067610 0.00020032 0.00024791 0.00000005 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.49597887 -0.00087156 -0.00055781 0.00000049 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.48205857 -0.00019726 -0.00016669 0.00000003 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.46218965 -0.00010654 -0.00013083 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.46216523 0.00009874 0.00014296 0.00000001 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.44791385 0.00050978 0.00036359 0.00000019 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.44019311 -0.00056740 -0.00064473 0.00000037 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.43806146 0.00057977 0.00070463 0.00000041 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.42454059 0.00013542 0.00013658 0.00000002 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.39175084 -0.00019496 -0.00027476 0.00000005 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.38943648 0.00020336 0.00030009 0.00000006 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.01427580 0.00002016 -0.00000342 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.01354423 0.00035722 0.00003194 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.23111955 0.00024343 0.00021019 0.00000005 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.21937491 -0.00000096 0.00000013 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.19620492 -0.00001887 -0.00001791 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.17598124 -0.00002551 -0.00000459 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.17307374 0.00003364 0.00004780 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.15871592 0.00067021 0.00048976 0.00000033 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.12273635 0.00004828 0.00003203 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.20234046 0.00002266 -0.00000701 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.20248582 -0.00002638 0.00001011 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.21718305 -0.00001721 -0.00000495 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.23110335 -0.00000366 0.00000256 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.25097227 -0.00017712 0.00018288 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25099669 0.00020681 -0.00020810 -0.00000004 VJTIM 1 Mu1.0014 In1.015 In1.007 0.26524807 0.00021411 -0.00023586 -0.00000005 VJTIM 1 Mu1.0015 In1.015 In1.007 0.27296881 0.00037778 -0.00036646 -0.00000014 VJTIM 1 Mu1.0016 In1.015 In1.007 0.27510047 -0.00037077 0.00036430 -0.00000014 VJTIM 1 Mu1.0017 In1.015 In1.007 0.28862133 0.00002303 -0.00002846 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.24713042 0.00006700 0.00004267 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.23538578 0.00000475 0.00000388 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.21221579 -0.00000816 -0.00000747 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.19199210 -0.00013167 -0.00011156 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.18908461 -0.00064740 -0.00058432 0.00000038 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.17472678 -0.00009934 -0.00007711 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.13874722 -0.00000574 -0.00000508 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.18632959 -0.00004714 0.00003843 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.18647495 0.00006449 -0.00004738 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.20117218 0.00004475 -0.00002471 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.21509248 0.00000294 -0.00000290 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.23496140 -0.00015288 0.00013978 -0.00000002 VJTIM 1 Mu1.0013 In1.015 In1.008 0.23498582 0.00001890 -0.00002375 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.008 0.24923720 -0.00006664 0.00003340 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.008 0.25695794 0.00041337 -0.00041658 -0.00000017 VJTIM 1 Mu1.0016 In1.015 In1.008 0.25908960 0.00046680 -0.00046900 -0.00000022 VJTIM 1 Mu1.0017 In1.015 In1.008 0.27261046 0.00000104 -0.00000322 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.81646018 -0.00101559 -0.00075866 0.00000077 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.80471554 0.00001770 0.00001154 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.78154554 0.00011842 0.00010899 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.76132186 0.00005965 0.00005304 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.75841437 -0.00015314 -0.00012840 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.74405654 -0.00224726 -0.00187499 0.00000421 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.70807697 -0.00023498 -0.00022002 0.00000005 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.38300017 0.00008395 0.00005840 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.38285480 -0.00010228 -0.00007430 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.36815757 -0.00000395 -0.00005499 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.35423728 -0.00000098 -0.00000346 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.33436835 0.00029542 0.00033447 0.00000010 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.33434393 -0.00034712 -0.00038338 0.00000013 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.32009255 -0.00023798 -0.00034475 0.00000008 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31237181 -0.00049182 -0.00056192 0.00000028 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.31024016 0.00041727 0.00047279 0.00000020 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.29671930 -0.00003574 -0.00005674 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.26392954 0.00102927 0.00119637 0.00000123 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.26161519 -0.00090787 -0.00105335 0.00000096 VJTIM 1 Mu1.0020 In1.015 In1.009 0.11354549 0.00112777 -0.00072122 -0.00000081 VJTIM 1 Mu1.0021 In1.015 In1.009 0.11427706 -0.00124870 0.00080091 -0.00000100 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.85035837 -0.00051129 -0.00041303 0.00000021 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.83861373 0.00000682 0.00000457 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.81544374 0.00006030 0.00005877 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.79522005 -0.00008041 -0.00009668 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.79231256 -0.00002091 -0.00005408 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.77795473 -0.00136055 -0.00119764 0.00000163 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.74197517 -0.00014373 -0.00013778 0.00000002 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.41689836 0.00009842 0.00011595 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.41675300 -0.00008543 -0.00010823 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.40205577 0.00014888 0.00012264 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.38813547 0.00002378 0.00002801 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.36826655 0.00023760 0.00027943 0.00000007 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.36824213 -0.00027724 -0.00032073 0.00000009 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.35399075 -0.00024325 -0.00029649 0.00000007 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.34627001 -0.00033386 -0.00036891 0.00000012 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.34413835 0.00028115 0.00030202 0.00000008 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.33061749 -0.00004338 -0.00005575 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.29782774 0.00073516 0.00088096 0.00000065 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.29551338 -0.00066403 -0.00078945 0.00000052 VJTIM 1 Mu1.0020 In1.015 In1.010 0.07964730 0.00078740 -0.00036794 -0.00000029 VJTIM 1 Mu1.0021 In1.015 In1.010 0.08037887 -0.00091047 0.00042503 -0.00000039 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.86966253 -0.00028953 -0.00017116 0.00000005 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.85791789 0.00000826 -0.00000320 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.83474790 0.00005689 0.00004432 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.81452421 0.00018717 0.00016917 0.00000003 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.81161672 0.00379573 0.00317178 0.00001204 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.79725889 0.00056337 0.00043506 0.00000025 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.76127933 0.00009128 0.00007856 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.43620252 -0.00005121 -0.00008270 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.43605715 -0.00005628 -0.00008304 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.42135992 0.00034529 0.00035844 0.00000012 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.40743963 -0.00001851 -0.00002908 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.38757070 0.00031302 0.00035536 0.00000011 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.38754629 0.00025709 0.00025818 0.00000007 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.37329490 -0.00003512 0.00006155 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.36557417 -0.00046712 -0.00058239 0.00000027 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.36344251 -0.00012241 -0.00033562 0.00000004 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.34992165 0.00000747 0.00002673 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.31713189 0.00108559 0.00131163 0.00000142 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.31481754 0.00132153 0.00157643 0.00000208 VJTIM 1 Mu1.0020 In1.015 In1.011 0.06034314 0.00063418 -0.00022820 -0.00000014 VJTIM 1 Mu1.0021 In1.015 In1.011 0.06107471 -0.00112003 0.00039473 -0.00000044 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.90932604 -0.00002179 0.00002096 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.89758141 -0.00000204 0.00000641 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.87441141 -0.00003385 -0.00003119 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.85418773 -0.00008280 -0.00005433 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.85128023 -0.00314883 -0.00256743 0.00000808 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.83692241 0.00042015 0.00037715 0.00000016 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.80094284 0.00002740 0.00002403 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.47586603 -0.00001475 -0.00001362 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.47572067 -0.00009369 -0.00006994 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.46102344 0.00009679 0.00008991 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.44710315 -0.00000417 -0.00000656 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.42723422 0.00006351 0.00007240 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.42720980 0.00005993 0.00006739 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.41295842 -0.00001841 -0.00000638 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.40523768 -0.00018595 -0.00023221 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.40310603 -0.00036284 -0.00026658 0.00000010 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.38958516 0.00000178 0.00000521 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.35679541 0.00018975 0.00023932 0.00000005 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.35448106 0.00033848 0.00027222 0.00000009 VJTIM 1 Mu1.0020 In1.015 In1.012 0.02067963 0.00011843 -0.00001697 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.012 0.02141119 -0.00017932 0.00002262 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.95926484 -0.00065525 -0.00049138 0.00000032 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.94752020 0.00001768 0.00001355 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.92435021 0.00006332 0.00004035 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.90412652 -0.00073130 -0.00049600 0.00000036 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.90121903 -0.00063271 -0.00040891 0.00000026 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.88686120 -0.00042598 -0.00038597 0.00000016 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.85088164 -0.00009051 -0.00006513 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.52580483 0.00034313 0.00033875 0.00000012 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.52565947 -0.00030988 -0.00030508 0.00000009 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.51096224 0.00035877 0.00037995 0.00000014 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.49704194 0.00006649 0.00007613 0.00000001 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.47717302 0.00015063 0.00017605 0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.47714860 -0.00016609 -0.00019849 0.00000003 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.46289722 -0.00020865 -0.00012781 0.00000003 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.45517648 0.00062499 0.00069462 0.00000043 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.45304482 -0.00053529 -0.00059299 0.00000032 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.43952396 -0.00005634 -0.00005065 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.40673421 -0.00007920 -0.00013513 0.00000001 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.40441985 -0.00004521 -0.00000564 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.02925917 0.00012937 0.00002318 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.02852760 -0.00014271 -0.00002354 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.99471370 -0.00035264 -0.00021904 0.00000008 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.98296907 0.00001907 0.00003061 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.95979907 -0.00005176 -0.00004498 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.93957539 -0.00096572 -0.00070214 0.00000068 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.93666789 -0.00467422 -0.00361025 0.00001688 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.92231007 0.00052765 0.00041103 0.00000022 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.88633050 0.00004160 0.00003603 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.56125369 -0.00016166 -0.00025808 0.00000004 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.56110833 -0.00032854 -0.00034915 0.00000011 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.54641110 0.00054792 0.00049204 0.00000027 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.53249081 0.00005948 0.00005893 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.51262188 0.00025566 0.00030149 0.00000008 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.51259746 0.00007275 0.00010425 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.49834608 -0.00008434 -0.00004462 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.49062534 0.00076190 0.00081045 0.00000062 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.48849369 0.00000785 0.00038283 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.47497282 -0.00000735 -0.00000283 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.44218307 0.00009348 0.00012002 0.00000001 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.43986872 0.00006510 -0.00011503 -0.00000001 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.06470803 -0.00099048 -0.00027888 0.00000028 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.06397647 -0.00039760 -0.00016057 0.00000006 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.28589162 -0.00007327 -0.00006683 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.27414698 0.00000395 0.00000354 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.25097699 0.00000550 0.00000635 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.23075330 0.00008148 0.00007290 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.22784581 -0.00006798 -0.00006716 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.21348798 -0.00015707 -0.00014660 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.17750842 -0.00001620 -0.00001437 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.14756839 0.00003056 -0.00002394 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.14771375 0.00002095 -0.00001721 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.16241099 0.00000096 0.00000225 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.17633128 0.00000598 -0.00000652 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.19620021 0.00007452 -0.00005048 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.007 0.19622462 0.00000432 0.00000714 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.21047601 -0.00016312 0.00016196 -0.00000003 VJTIM 1 Mu1.0015 In1.016 In1.007 0.21819674 0.00008099 -0.00006384 -0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.007 0.22032840 0.00027897 -0.00023941 -0.00000007 VJTIM 1 Mu1.0017 In1.016 In1.007 0.23384926 -0.00000430 0.00000477 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.007 0.26663902 -0.00036757 0.00040038 -0.00000015 VJTIM 1 Mu1.0019 In1.016 In1.007 0.26895337 -0.00064876 0.00070608 -0.00000046 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.30190249 -0.00002672 -0.00004545 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.29015785 0.00000242 0.00000404 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.26698786 0.00000269 0.00000029 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.24676417 0.00005742 0.00004903 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.24385668 0.00019887 0.00020300 0.00000004 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.22949885 0.00046758 0.00049565 0.00000023 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.19351929 0.00004256 0.00003284 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.13155752 0.00006344 -0.00004469 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.13170288 -0.00006059 0.00004045 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.14640012 -0.00006944 0.00005723 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.16032041 -0.00000154 -0.00000079 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.18018934 0.00015582 -0.00013037 -0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.008 0.18021375 -0.00012157 0.00010446 -0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.008 0.19446514 0.00039474 -0.00041911 -0.00000017 VJTIM 1 Mu1.0015 In1.016 In1.008 0.20218587 0.00010733 -0.00008955 -0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.008 0.20431753 -0.00017147 0.00015212 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.008 0.21783839 0.00005325 -0.00007043 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.008 0.25062815 -0.00030682 0.00032150 -0.00000010 VJTIM 1 Mu1.0019 In1.016 In1.008 0.25294250 0.00031354 -0.00033487 -0.00000010 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.87123224 0.00031359 0.00021920 0.00000007 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.85948761 -0.00000597 -0.00001591 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.83631761 -0.00003400 -0.00003070 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.81609393 -0.00022771 -0.00018472 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.81318643 0.00018800 0.00015705 0.00000003 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.79882861 0.00050276 0.00041821 0.00000021 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.76284904 0.00006115 0.00005697 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.43777223 -0.00004197 -0.00005729 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.43762687 0.00000110 -0.00002672 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.42292964 -0.00003874 -0.00002278 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.40900935 0.00000012 -0.00001023 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.38914042 -0.00011862 -0.00013780 0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.38911600 0.00006004 0.00005909 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.37486462 0.00010603 0.00012499 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.36714388 -0.00003222 -0.00005926 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.36501223 -0.00037093 -0.00042320 0.00000016 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.35149136 0.00003446 0.00002370 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.31870161 0.00072286 0.00094832 0.00000069 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.31638726 0.00104780 0.00133394 0.00000140 VJTIM 1 Mu1.0020 In1.016 In1.009 0.05877343 -0.00075812 0.00023759 -0.00000018 VJTIM 1 Mu1.0021 In1.016 In1.009 0.05950499 -0.00015608 0.00006319 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.90513044 0.00019278 0.00014319 0.00000003 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.89338580 -0.00000563 -0.00000768 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.87021581 -0.00002009 -0.00001801 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.84999212 -0.00009965 -0.00007676 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.84708463 0.00008379 0.00006577 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.83272680 0.00018393 0.00014606 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.79674724 0.00002336 0.00002300 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.47167043 -0.00001678 -0.00004400 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.47152507 0.00005544 0.00003143 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.45682783 -0.00008173 -0.00007399 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.44290754 -0.00001712 -0.00002281 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.42303861 -0.00010947 -0.00011180 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.42301420 0.00003902 0.00005429 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.40876281 0.00002101 0.00005062 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.40104208 -0.00010876 -0.00014219 0.00000002 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.39891042 -0.00028795 -0.00032852 0.00000009 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.38538956 0.00000452 -0.00000164 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.35259980 0.00044169 0.00056490 0.00000025 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35028545 0.00066979 0.00085905 0.00000058 VJTIM 1 Mu1.0020 In1.016 In1.010 0.02487523 -0.00043791 0.00005831 -0.00000003 VJTIM 1 Mu1.0021 In1.016 In1.010 0.02560680 -0.00002075 0.00000327 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.92443460 0.00050537 0.00042525 0.00000021 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.91268996 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Mu1.0015 In1.016 In1.011 -0.42034623 -0.00010539 -0.00014882 0.00000002 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41821458 0.00024631 0.00036604 0.00000009 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.40469371 -0.00022167 -0.00023097 0.00000005 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.37190396 0.00068575 0.00089655 0.00000061 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.36958961 -0.00090729 -0.00102256 0.00000093 VJTIM 1 Mu1.0020 In1.016 In1.011 0.00557107 -0.00011214 0.00000718 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.011 0.00630264 -0.00038504 0.00001237 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.96409811 -0.00003035 -0.00001135 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.95235347 0.00000567 -0.00000195 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.92918348 -0.00001451 -0.00001668 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.90895980 0.00011896 0.00013850 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.90605230 0.00132339 0.00109495 0.00000145 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.89169448 0.00253276 0.00232063 0.00000588 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.85571491 0.00028453 0.00022639 0.00000006 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.53063810 0.00003150 -0.00000304 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.53049274 0.00000637 0.00002877 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.51579551 -0.00015412 -0.00009598 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.50187521 -0.00003820 -0.00003729 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.48200629 -0.00000981 -0.00003087 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.48198187 -0.00000905 0.00002447 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.46773049 -0.00006678 -0.00000016 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.46000975 -0.00009671 -0.00011884 0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.45787809 0.00023685 0.00016183 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.44435723 -0.00003926 -0.00003385 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.41156748 0.00014728 0.00018399 0.00000003 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.40925312 0.00014194 -0.00011953 -0.00000002 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.03409244 -0.00007019 -0.00001118 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.03336087 0.00002931 0.00000762 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.01403691 0.00018981 0.00014986 0.00000003 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.00229227 -0.00000083 0.00000981 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.97912228 -0.00001745 -0.00001121 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.95889859 0.00029205 0.00019575 0.00000006 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.95599110 0.00008217 0.00004877 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.94163327 -0.00004324 -0.00004316 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.90565371 -0.00000155 -0.00000478 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.58057690 -0.00012975 -0.00008931 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.58043154 0.00008974 0.00009783 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.56573430 -0.00019399 -0.00015786 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.55181401 -0.00005324 -0.00004601 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.53194508 0.00002715 0.00004192 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.53192067 0.00008752 0.00011199 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.51766928 -0.00014417 -0.00010244 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.50994855 0.00003302 0.00001053 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.50781689 0.00059656 0.00055618 0.00000033 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.49429603 -0.00005479 -0.00004599 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.46150627 -0.00060412 -0.00080032 0.00000048 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.45919192 -0.00044803 -0.00059679 0.00000027 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.08403124 0.00021936 0.00010510 0.00000002 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.08329967 0.00018337 0.00011323 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.04948577 -0.00073484 -0.00057558 0.00000042 VJTIM 1 Mu1.0002 In1.016 In1.014 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Mu1.0015 In1.016 In1.014 -0.54539741 0.00022034 0.00023028 0.00000005 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.54326575 -0.00046161 -0.00058673 0.00000027 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.52974489 -0.00008929 -0.00008948 0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.49695514 -0.00025727 -0.00032669 0.00000008 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.49464078 0.00000110 -0.00013009 0.00000000 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.11948010 -0.00216231 -0.00134022 0.00000290 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.11874853 -0.00013913 -0.00007976 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.06446914 0.00096041 0.00070868 0.00000068 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.05272450 -0.00002455 -0.00001706 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -1.02955451 -0.00009470 -0.00006504 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.015 -1.00933082 0.00049229 0.00033105 0.00000016 VJTIM 1 Mu1.0005 In1.016 In1.015 -1.00642333 0.00076600 0.00054085 0.00000041 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.99206550 0.00136076 0.00110493 0.00000150 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.95608594 0.00016442 0.00012404 0.00000002 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.63100913 -0.00023512 -0.00018574 0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.63086377 0.00021197 0.00020150 0.00000004 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.61616654 -0.00038128 -0.00026796 0.00000010 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.60224624 -0.00005379 -0.00005854 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.58237731 -0.00025255 -0.00028511 0.00000007 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.58235290 0.00032363 0.00038708 0.00000013 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.56810151 0.00029714 0.00022550 0.00000007 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.56038078 -0.00016779 -0.00021010 0.00000004 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.55824912 -0.00000706 0.00002662 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.54472826 0.00005199 0.00005315 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.51193850 -0.00042608 -0.00052921 0.00000023 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.50962415 0.00013061 0.00008031 0.00000001 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.13446347 0.00008081 0.00000444 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.13373190 0.00068011 0.00050474 0.00000034 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.32226965 0.00018951 0.00018975 0.00000004 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.31052502 -0.00000218 -0.00000237 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.28735502 -0.00001450 -0.00001689 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.26713134 -0.00002722 -0.00002041 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.26422384 -0.00001668 -0.00000299 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.24986602 0.00021227 0.00020164 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.21388645 0.00001201 0.00001332 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.11119036 -0.00002040 0.00001022 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.11133572 0.00003144 -0.00001795 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.12603295 -0.00000962 0.00000015 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.13995325 -0.00000583 0.00000808 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.15982217 -0.00008852 0.00006783 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.007 0.15984659 0.00012242 -0.00008481 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.007 0.17409797 0.00022938 -0.00018123 -0.00000004 VJTIM 1 Mu1.0015 In1.017 In1.007 0.18181871 0.00019353 -0.00014831 -0.00000003 VJTIM 1 Mu1.0016 In1.017 In1.007 0.18395036 -0.00010602 0.00008494 -0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.007 0.19747123 -0.00001018 0.00001420 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.23026098 -0.00029893 0.00030341 -0.00000009 VJTIM 1 Mu1.0019 In1.017 In1.007 0.23257534 0.00002232 -0.00002108 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.33828052 0.00004263 0.00002319 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.32653589 0.00000259 0.00000260 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.30336589 -0.00000765 -0.00000933 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.28314221 -0.00006815 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0.18146036 0.00001961 -0.00002424 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.008 0.21425011 -0.00026741 0.00025884 -0.00000007 VJTIM 1 Mu1.0019 In1.017 In1.008 0.21656447 0.00007550 -0.00005221 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.90761028 -0.00085965 -0.00060673 0.00000052 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.89586564 0.00001926 0.00001143 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.87269565 0.00008785 0.00007586 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.85247196 0.00008615 0.00006509 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.84956447 0.00003481 0.00002285 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.83520664 -0.00081073 -0.00063063 0.00000051 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.79922707 -0.00007393 -0.00006946 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.47415027 0.00002882 0.00001599 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.47400490 -0.00005195 -0.00004507 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.45930767 0.00006420 0.00004149 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.44538738 -0.00001354 -0.00000008 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.42551845 0.00017587 0.00019815 0.00000003 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.42549404 -0.00022903 -0.00024932 0.00000006 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.41124265 -0.00021806 -0.00027504 0.00000006 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.40352192 -0.00041009 -0.00043868 0.00000018 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.40139026 0.00025943 0.00026584 0.00000007 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.38786940 -0.00004806 -0.00001827 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.35507964 0.00046888 0.00059869 0.00000028 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.35276529 0.00002838 0.00008096 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.009 0.02239539 0.00037621 -0.00003726 -0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.009 0.02312696 -0.00070261 0.00008220 -0.00000006 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.94150847 -0.00047904 -0.00035328 0.00000017 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.92976384 0.00001025 0.00000700 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.90659384 0.00005271 0.00004606 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.88637016 -0.00001744 -0.00001576 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.88346266 0.00010455 0.00007465 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.86910484 -0.00052955 -0.00042813 0.00000023 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.83312527 -0.00004937 -0.00004478 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.50804846 0.00007364 0.00007301 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.50790310 -0.00005595 -0.00007120 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.49320587 0.00015411 0.00013886 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.47928557 0.00002983 0.00003572 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.45941665 0.00013491 0.00015628 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.45939223 -0.00018935 -0.00020115 0.00000004 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.44514085 -0.00000226 -0.00010127 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.43742011 -0.00020535 -0.00021944 0.00000005 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.43528846 0.00009521 0.00008242 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.42176759 0.00001835 0.00003652 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.38897784 0.00031632 0.00040286 0.00000013 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.38666348 0.00004354 0.00003588 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.01150280 0.00031524 0.00001884 0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.01077123 -0.00046106 -0.00002594 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.96081263 -0.00010134 -0.00002924 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.94906799 -0.00000165 -0.00000558 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.92589800 0.00003905 0.00003058 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.90567431 0.00012413 0.00009923 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.90276682 0.00249436 0.00197330 0.00000492 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.88840899 -0.00037027 -0.00032472 0.00000012 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.85242943 -0.00002778 -0.00001188 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.52735262 -0.00003854 -0.00004175 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.52720726 -0.00005386 -0.00005273 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.51251002 0.00021834 0.00018901 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.49858973 -0.00000787 -0.00001344 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.47872080 0.00017343 0.00019824 0.00000003 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.47869639 0.00010745 0.00010640 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.46444500 -0.00010412 0.00008338 -0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.45672427 -0.00034275 -0.00036921 0.00000013 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.45459261 -0.00002935 -0.00012009 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.44107175 -0.00006112 -0.00005692 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.40828199 0.00048635 0.00061494 0.00000030 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.40596764 0.00007244 -0.00027819 -0.00000002 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.03080696 0.00075265 0.00015496 0.00000012 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.03007539 -0.00088844 -0.00014889 0.00000013 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.00047614 0.00000373 0.00002436 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.98873151 -0.00000222 0.00000633 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.96556151 -0.00003635 -0.00003079 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.94533783 -0.00005528 -0.00003302 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.94243033 -0.00299163 -0.00229420 0.00000686 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.92807251 0.00081652 0.00067876 0.00000055 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.89209294 0.00006419 0.00003621 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.56701614 0.00000622 0.00000839 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.56687077 -0.00006583 -0.00003388 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.55217354 0.00008043 0.00006524 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.53825325 -0.00000736 0.00000005 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.51838432 0.00003373 0.00003806 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.51835990 0.00000348 -0.00002542 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.50410852 0.00004807 0.00006130 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.49638778 -0.00011372 -0.00013432 0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.49425613 -0.00008262 0.00003352 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.48073526 -0.00000395 -0.00001136 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.44794551 0.00007218 0.00009290 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.44563116 -0.00084472 -0.00031345 0.00000026 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.07047047 0.00007600 0.00000630 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.06973891 -0.00013474 -0.00005110 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.05041494 -0.00041582 -0.00032901 0.00000014 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.03867031 0.00001350 0.00001347 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -1.01550031 0.00004310 0.00002857 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.99527663 -0.00041263 -0.00027417 0.00000011 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.99236913 -0.00037751 -0.00023683 0.00000009 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.97801131 -0.00016375 -0.00012894 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.94203174 -0.00004046 -0.00002385 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.61695493 0.00022619 0.00019402 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.61680957 -0.00020908 -0.00016779 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.60211234 0.00034841 0.00028596 0.00000010 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58819204 0.00009476 0.00008274 0.00000001 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.56832312 0.00007743 0.00008812 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.56829870 -0.00006235 -0.00006789 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.55404732 0.00039470 0.00023989 0.00000009 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.54632658 0.00068607 0.00064569 0.00000044 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.54419493 -0.00043267 -0.00041446 0.00000018 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.53067406 0.00014418 0.00012614 0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.49788431 -0.00003517 -0.00006060 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.49556995 -0.00037513 -0.00049730 0.00000019 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.12040927 0.00004463 0.00008188 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.11967770 0.00008643 0.00001952 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.08586381 -0.00034886 -0.00023075 0.00000008 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.07411917 0.00000795 0.00002383 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.014 -1.05094917 -0.00002617 -0.00002517 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.014 -1.03072549 -0.00049935 -0.00033939 0.00000017 VJTIM 1 Mu1.0005 In1.017 In1.014 -1.02781799 -0.00321580 -0.00234250 0.00000753 VJTIM 1 Mu1.0006 In1.017 In1.014 -1.01346017 0.00067965 0.00050608 0.00000034 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.97748060 0.00008684 0.00004873 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.65240380 -0.00019369 -0.00025164 0.00000005 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.65225843 -0.00026475 -0.00023174 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.63756120 0.00065610 0.00048363 0.00000032 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.62364091 0.00014608 0.00009394 0.00000001 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.60377198 0.00012958 0.00014778 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.60374756 -0.00001814 0.00014577 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.58949618 -0.00016894 -0.00004175 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.58177544 0.00055390 0.00051887 0.00000029 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.57964379 0.00001704 0.00019522 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.56612292 -0.00007883 -0.00008209 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.53333317 0.00004346 0.00005010 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.53101882 0.00044999 0.00086182 0.00000039 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.15585813 0.00536824 0.00404616 0.00002172 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.15512657 -0.00052750 -0.00041649 0.00000022 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.10084717 0.00016929 0.00011516 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.08910254 0.00000440 0.00000156 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -1.06593254 -0.00002967 -0.00001837 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.015 -1.04570886 -0.00007048 -0.00004810 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.015 -1.04280136 -0.00075685 -0.00056481 0.00000043 VJTIM 1 Mu1.0006 In1.017 In1.015 -1.02844354 0.00032422 0.00023209 0.00000008 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.99246397 0.00004742 0.00002518 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.66738716 -0.00000441 -0.00003991 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.66724180 0.00005185 0.00002092 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.65254457 0.00004558 0.00000344 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.63862427 -0.00000844 0.00000052 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.61875535 0.00001479 0.00001445 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.61873093 -0.00017467 -0.00023912 0.00000004 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.60447955 0.00025545 0.00019788 0.00000005 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.59675881 0.00031020 0.00024095 0.00000007 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.59462716 0.00010532 0.00011543 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.58110629 0.00004319 0.00003440 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.54831654 -0.00001682 -0.00001998 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.54600218 0.00060528 0.00090712 0.00000055 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.17084150 -0.00136720 -0.00108949 0.00000149 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.17010994 0.00004398 0.00003538 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.15561924 -0.00081107 -0.00058774 0.00000048 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.14387460 0.00002107 0.00001573 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.016 -1.12070461 0.00008478 0.00005622 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.016 -1.10048092 -0.00023894 -0.00015214 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.016 -1.09757343 -0.00024341 -0.00015295 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.016 -1.08321560 -0.00058061 -0.00043066 0.00000025 VJTIM 1 Mu1.0007 In1.017 In1.016 -1.04723604 -0.00007026 -0.00004815 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.72215923 0.00019016 0.00013180 0.00000003 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.72201387 -0.00018462 -0.00013568 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.70731664 0.00040059 0.00025634 0.00000010 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.69339634 0.00010867 0.00008549 0.00000001 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.67352742 0.00012405 0.00013411 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.67350300 -0.00012091 -0.00012826 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.65925162 0.00064678 0.00023329 0.00000015 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.65153088 0.00021853 0.00020721 0.00000005 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.64939922 -0.00018789 -0.00016899 0.00000003 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.63587836 0.00012547 0.00011412 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.60308861 0.00018853 0.00021706 0.00000004 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.60077425 -0.00025360 -0.00029380 0.00000007 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.22561357 0.00046124 0.00051857 0.00000024 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.22488200 -0.00008672 -0.00016672 0.00000001 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.11133368 0.00000676 0.00000453 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.09958904 0.00000004 -0.00000063 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 -0.07641905 -0.00000054 -0.00000002 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 -0.05619536 0.00014202 0.00004955 0.00000001 VJTIM 1 Mu1.0005 In2.004 In2.003 -0.05328787 -0.00001218 -0.00000283 0.00000000 VJTIM 1 Mu1.0006 In2.004 In2.003 -0.03893004 0.00006760 0.00001530 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 -0.00295048 0.00000466 0.00000008 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.13868640 0.00000482 0.00000268 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.12694176 -0.00000206 -0.00000251 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.10377177 0.00000345 0.00000210 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 -0.08354809 -0.00030750 -0.00014580 0.00000004 VJTIM 1 Mu1.0005 In2.005 In2.003 -0.08064059 0.00004352 0.00001706 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 -0.06628277 -0.00009877 -0.00003455 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 -0.03030320 -0.00000683 -0.00000093 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.29477361 -0.00002540 0.00002053 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.29491897 0.00001120 -0.00001653 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.76032669 -0.00006076 -0.00006333 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.74858205 0.00000441 0.00001823 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.72541206 0.00000289 0.00000445 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.70518837 0.00231707 0.00213716 0.00000495 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.70228088 0.00008701 0.00008604 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.68792305 0.00012981 0.00011763 0.00000002 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.65194349 0.00001663 0.00001744 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.32686668 0.00000861 0.00000501 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.32672132 0.00003236 0.00001252 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.31202408 0.00005079 0.00004203 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.29810379 -0.00000246 -0.00000439 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.27823486 0.00003501 -0.00000622 0.00000000 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.27821045 0.00003549 0.00000967 0.00000000 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.26395906 0.00008158 0.00006882 0.00000001 VJTIM 1 Mu1.0015 In2.005 In2.004 -0.25623833 -0.00009964 -0.00002821 0.00000000 VJTIM 1 Mu1.0016 In2.005 In2.004 -0.25410667 0.00005642 0.00005354 0.00000000 VJTIM 1 Mu1.0017 In2.005 In2.004 -0.24058581 -0.00000420 -0.00000466 0.00000000 VJTIM 1 Mu1.0018 In2.005 In2.004 -0.20779605 -0.00028170 0.00005284 -0.00000001 VJTIM 1 Mu1.0019 In2.005 In2.004 -0.20548170 0.00004520 0.00004621 0.00000000 VJTIM 1 Mu1.0020 In2.005 In2.004 0.16967898 0.00011186 -0.00009181 -0.00000001 VJTIM 1 Mu1.0021 In2.005 In2.004 0.17041055 -0.00005210 0.00011983 -0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.23567512 0.00009132 0.00007938 0.00000001 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.22393048 0.00000537 0.00000503 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.20076048 -0.00000401 -0.00000345 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.18053680 -0.00026404 -0.00025538 0.00000007 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.17762930 -0.00008763 -0.00006666 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.16327148 0.00018896 0.00013087 0.00000002 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.12729191 0.00000042 -0.00000057 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.003 0.19778489 -0.00001032 0.00002464 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.003 0.19793026 -0.00009670 0.00007874 -0.00000001 VJTIM 1 Mu1.0010 In2.006 In2.003 0.21262749 -0.00006485 0.00005854 0.00000000 VJTIM 1 Mu1.0011 In2.006 In2.003 0.22654778 -0.00000524 0.00000649 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.003 0.24641671 0.00017250 -0.00017455 -0.00000003 VJTIM 1 Mu1.0013 In2.006 In2.003 0.24644113 0.00019099 -0.00019388 -0.00000004 VJTIM 1 Mu1.0014 In2.006 In2.003 0.26069251 0.00024323 -0.00023982 -0.00000006 VJTIM 1 Mu1.0015 In2.006 In2.003 0.26841325 0.00059526 -0.00066920 -0.00000040 VJTIM 1 Mu1.0016 In2.006 In2.003 0.27054490 0.00012508 -0.00012897 -0.00000002 VJTIM 1 Mu1.0017 In2.006 In2.003 0.28406577 0.00000425 -0.00001641 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.85731540 -0.00032428 -0.00023289 0.00000008 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.84557077 0.00001211 0.00003035 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.82240077 0.00003890 0.00002817 0.00000000 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0.00003098 -0.00000130 0.00000000 VJTIM 1 Mu1.0017 In2.006 In2.004 -0.33757452 -0.00004203 -0.00005545 0.00000000 VJTIM 1 Mu1.0018 In2.006 In2.004 -0.30478477 0.00127900 0.00112412 0.00000144 VJTIM 1 Mu1.0019 In2.006 In2.004 -0.30247041 0.00065307 0.00079234 0.00000052 VJTIM 1 Mu1.0020 In2.006 In2.004 0.07269027 0.00037650 -0.00016114 -0.00000006 VJTIM 1 Mu1.0021 In2.006 In2.004 0.07342184 -0.00838153 0.00356796 -0.00002990 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.88466813 -0.00001887 -0.00002338 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.87292349 0.00000608 0.00005086 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.84975349 -0.00000784 -0.00000460 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.82952981 0.00379090 0.00322163 0.00001221 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.82662232 0.00009030 0.00007110 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.81226449 0.00033938 0.00031446 0.00000011 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.77628492 0.00002418 0.00002611 0.00000000 VJTIM 1 Mu1.0008 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0.00000000 VJTIM 1 Mu1.0021 In2.006 In2.005 0.04606911 0.00179179 -0.00050603 -0.00000091 VJTIM 1 Mu1.0001 In2.007 In2.003 -0.24992137 0.00004004 0.00003614 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.003 -0.23817673 -0.00001164 -0.00001190 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.003 -0.21500674 -0.00000046 -0.00000056 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.003 -0.19478306 -0.00060918 -0.00055903 0.00000034 VJTIM 1 Mu1.0005 In2.007 In2.003 -0.19187556 -0.00011351 -0.00009708 0.00000001 VJTIM 1 Mu1.0006 In2.007 In2.003 -0.17751774 -0.00024991 -0.00018709 0.00000005 VJTIM 1 Mu1.0007 In2.007 In2.003 -0.14153817 -0.00000788 -0.00000456 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.003 0.18353864 -0.00007573 0.00005418 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.003 0.18368400 0.00006025 -0.00004872 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.003 0.19838123 0.00006854 -0.00004554 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.003 0.21230153 0.00000566 -0.00000627 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.003 0.23217045 -0.00000271 0.00001152 0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.003 0.23219487 0.00011642 -0.00010310 -0.00000001 VJTIM 1 Mu1.0014 In2.007 In2.003 0.24644625 -0.00015618 0.00014623 -0.00000002 VJTIM 1 Mu1.0015 In2.007 In2.003 0.25416699 -0.00060307 0.00060718 -0.00000037 VJTIM 1 Mu1.0016 In2.007 In2.003 0.25629865 -0.00040265 0.00040658 -0.00000016 VJTIM 1 Mu1.0017 In2.007 In2.003 0.26981951 -0.00000207 0.00000323 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.87156166 -0.00028566 -0.00020420 0.00000006 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.85981702 0.00001295 0.00002013 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.83664703 0.00001070 0.00000931 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.81642334 0.00394824 0.00327627 0.00001294 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.81351585 0.00018054 0.00016472 0.00000003 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.79915802 0.00103207 0.00082642 0.00000085 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.76317846 0.00010252 0.00008219 0.00000001 VJTIM 1 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0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.94076478 -0.00469507 -0.00362405 0.00001702 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.93785729 -0.00089718 -0.00065706 0.00000059 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.92349946 0.00017029 0.00008951 0.00000002 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.88751989 0.00000271 0.00000116 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.56244309 0.00034012 0.00035091 0.00000012 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.56229772 0.00026445 0.00036397 0.00000010 VJTIM 1 Mu1.0010 In2.007 In2.006 -0.54760049 0.00048231 0.00048928 0.00000024 VJTIM 1 Mu1.0011 In2.007 In2.006 -0.53368020 0.00005528 0.00005553 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.006 -0.51381127 -0.00005214 -0.00009493 0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.006 -0.51378685 -0.00019484 -0.00023450 0.00000005 VJTIM 1 Mu1.0014 In2.007 In2.006 -0.49953547 -0.00002521 -0.00003061 0.00000000 VJTIM 1 Mu1.0015 In2.007 In2.006 -0.49181473 -0.00007719 -0.00046640 0.00000004 VJTIM 1 Mu1.0016 In2.007 In2.006 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0.00037636 0.00000023 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.91649550 -0.00001125 -0.00000542 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.89332551 -0.00005709 -0.00003811 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.87310182 -0.00055274 -0.00039706 0.00000022 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.87019433 -0.00055607 -0.00039895 0.00000022 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.85583650 -0.00003098 -0.00000716 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.81985693 -0.00003498 -0.00002764 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.49478013 -0.00009127 -0.00012547 0.00000001 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.49463476 0.00010557 0.00013394 0.00000001 VJTIM 1 Mu1.0010 In2.008 In2.004 -0.47993753 -0.00068530 -0.00066468 0.00000046 VJTIM 1 Mu1.0011 In2.008 In2.004 -0.46601724 0.00001213 0.00002265 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.004 -0.44614831 -0.00072322 -0.00083400 0.00000060 VJTIM 1 Mu1.0013 In2.008 In2.004 -0.44612389 0.00076726 0.00088768 0.00000068 VJTIM 1 Mu1.0014 In2.008 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VJTIM 1 Mu1.0006 In2.008 In2.005 -0.88318922 -0.00001814 -0.00002033 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.84720966 0.00000826 0.00000325 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.52213285 0.00015161 0.00011701 0.00000002 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.52198749 -0.00014944 -0.00010963 0.00000002 VJTIM 1 Mu1.0010 In2.008 In2.005 -0.50729026 0.00027582 0.00023822 0.00000007 VJTIM 1 Mu1.0011 In2.008 In2.005 -0.49336996 -0.00000104 -0.00000176 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.005 -0.47350103 0.00017917 0.00018517 0.00000003 VJTIM 1 Mu1.0013 In2.008 In2.005 -0.47347662 -0.00018366 -0.00019467 0.00000004 VJTIM 1 Mu1.0014 In2.008 In2.005 -0.45922523 -0.00007953 -0.00006789 0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.005 -0.45150450 -0.00020496 -0.00024483 0.00000005 VJTIM 1 Mu1.0016 In2.008 In2.005 -0.44937284 0.00018673 0.00020744 0.00000004 VJTIM 1 Mu1.0017 In2.008 In2.005 -0.43585198 0.00000462 0.00000423 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.005 -0.40306222 0.00003530 0.00007559 0.00000000 VJTIM 1 Mu1.0019 In2.008 In2.005 -0.40074787 -0.00006672 -0.00007284 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.005 -0.02558719 0.00033435 0.00005069 0.00000002 VJTIM 1 Mu1.0021 In2.008 In2.005 -0.02485562 -0.00039697 -0.00005856 0.00000002 VJTIM 1 Mu1.0001 In2.008 In2.006 -1.05258157 0.00053367 0.00032732 0.00000017 VJTIM 1 Mu1.0002 In2.008 In2.006 -1.04083694 -0.00001344 -0.00000951 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -1.01766694 -0.00000017 0.00000023 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.99744326 0.00076062 0.00049910 0.00000038 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.99453576 0.00079839 0.00052743 0.00000042 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.98017794 -0.00012778 -0.00008104 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.94419837 -0.00001905 -0.00001164 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.61912156 -0.00047514 -0.00045065 0.00000021 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.61897620 0.00039979 0.00038265 0.00000015 VJTIM 1 Mu1.0010 In2.008 In2.006 -0.60427897 -0.00067547 -0.00061192 0.00000041 VJTIM 1 Mu1.0011 In2.008 In2.006 -0.59035868 -0.00006284 -0.00005207 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.006 -0.57048975 -0.00033756 -0.00038862 0.00000013 VJTIM 1 Mu1.0013 In2.008 In2.006 -0.57046533 0.00031190 0.00036150 0.00000011 VJTIM 1 Mu1.0014 In2.008 In2.006 -0.55621395 0.00011131 0.00010943 0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.006 -0.54849321 -0.00083903 -0.00084853 0.00000071 VJTIM 1 Mu1.0016 In2.008 In2.006 -0.54636156 0.00078711 0.00079555 0.00000063 VJTIM 1 Mu1.0017 In2.008 In2.006 -0.53284069 0.00001133 0.00000958 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.006 -0.50005094 0.00005456 0.00003507 0.00000000 VJTIM 1 Mu1.0019 In2.008 In2.006 -0.49773659 -0.00007429 -0.00007378 0.00000001 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.12257590 -0.00049758 -0.00035813 0.00000018 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.12184434 0.00037232 0.00027266 0.00000010 VJTIM 1 Mu1.0001 In2.008 In2.007 -1.06682783 -0.00045534 -0.00029361 0.00000013 VJTIM 1 Mu1.0002 In2.008 In2.007 -1.05508319 0.00001209 0.00000778 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -1.03191320 -0.00001270 -0.00001119 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.007 -1.01168951 -0.00125294 -0.00082899 0.00000104 VJTIM 1 Mu1.0005 In2.008 In2.007 -1.00878202 -0.00112722 -0.00073661 0.00000083 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.99442419 0.00012533 0.00008000 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.95844463 0.00001027 0.00000534 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.63336782 0.00038802 0.00039718 0.00000015 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.63322246 -0.00028255 -0.00030137 0.00000009 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.61852523 0.00058618 0.00052047 0.00000031 VJTIM 1 Mu1.0011 In2.008 In2.007 -0.60460493 0.00007235 0.00007567 0.00000001 VJTIM 1 Mu1.0012 In2.008 In2.007 -0.58473600 0.00018016 0.00022274 0.00000004 VJTIM 1 Mu1.0013 In2.008 In2.007 -0.58471159 -0.00015415 -0.00020613 0.00000003 VJTIM 1 Mu1.0014 In2.008 In2.007 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VJTIM 1 Mu1.0006 In2.009 In2.003 -0.25183150 -0.00007789 -0.00007248 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.21585193 -0.00000445 -0.00000382 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 0.10922488 -0.00003001 0.00001680 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.10937024 0.00003123 -0.00001957 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.12406747 -0.00002256 0.00000792 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.13798777 -0.00000112 -0.00000255 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.15785669 -0.00003189 0.00001811 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.003 0.15788111 0.00012151 -0.00009292 -0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.003 0.17213249 -0.00009012 0.00007523 -0.00000001 VJTIM 1 Mu1.0015 In2.009 In2.003 0.17985323 -0.00013427 0.00011588 -0.00000002 VJTIM 1 Mu1.0016 In2.009 In2.003 0.18198488 -0.00015959 0.00013015 -0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.003 0.19550575 0.00000019 0.00000534 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.003 0.22829550 0.00003410 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1 Mu1.0004 In2.009 In2.005 -0.91808983 0.00249141 0.00195350 0.00000487 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.91518233 0.00003395 0.00002952 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.90082451 -0.00001642 0.00000524 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.86484494 -0.00000088 0.00000216 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.53976813 -0.00005875 -0.00003579 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.53962277 -0.00001459 -0.00000299 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.52492554 -0.00013392 -0.00009464 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.51100524 0.00000195 0.00000161 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.49113632 0.00001983 -0.00002769 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.49111190 0.00003785 0.00005238 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.47686052 -0.00005644 -0.00006055 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.46913978 -0.00017083 -0.00004681 0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.46700813 -0.00014368 -0.00015414 0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.45348726 0.00000303 0.00000928 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.42069751 -0.00084459 -0.00030508 0.00000026 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.41838315 0.00002478 0.00003505 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.04322247 -0.00018131 -0.00004422 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.04249090 0.00011467 0.00001459 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -1.07021686 -0.00016808 -0.00009938 0.00000002 VJTIM 1 Mu1.0002 In2.009 In2.006 -1.05847222 -0.00000603 -0.00000628 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.006 -1.03530222 -0.00000540 -0.00000467 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.006 -1.01507854 -0.00312838 -0.00229562 0.00000718 VJTIM 1 Mu1.0005 In2.009 In2.006 -1.01217105 -0.00049770 -0.00034240 0.00000017 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.99781322 0.00001581 -0.00001673 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.96183365 0.00000068 -0.00000628 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.63675685 0.00025680 0.00022297 0.00000006 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.63661148 0.00028461 0.00031127 0.00000009 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.62191425 0.00035775 0.00030131 0.00000011 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.60799396 0.00003874 0.00002267 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.58812503 -0.00002803 -0.00022324 0.00000001 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.58810061 -0.00004833 -0.00005157 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.57384923 0.00005591 0.00007367 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.56612849 -0.00012019 -0.00034045 0.00000004 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.56399684 -0.00044838 -0.00043393 0.00000019 VJTIM 1 Mu1.0017 In2.009 In2.006 -0.55047598 0.00000106 -0.00001356 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.006 -0.51768622 -0.00036855 -0.00078051 0.00000029 VJTIM 1 Mu1.0019 In2.009 In2.006 -0.51537187 -0.00013776 -0.00016831 0.00000002 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.14021119 0.00044523 0.00033324 0.00000015 VJTIM 1 Mu1.0021 In2.009 In2.006 -0.13947962 -0.00619222 -0.00430047 0.00002663 VJTIM 1 Mu1.0001 In2.009 In2.007 -1.08446311 0.00005191 0.00003008 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.007 -1.07271848 0.00000640 0.00000408 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 -1.04954848 0.00000214 0.00000287 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.007 -1.02932480 0.00105114 0.00077792 0.00000082 VJTIM 1 Mu1.0005 In2.009 In2.007 -1.02641730 0.00023688 0.00015945 0.00000004 VJTIM 1 Mu1.0006 In2.009 In2.007 -1.01205948 0.00002585 0.00003292 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.97607991 -0.00000017 0.00000520 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.65100310 -0.00003119 -0.00005660 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.65085774 0.00002240 -0.00003002 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.63616051 -0.00019439 -0.00012673 0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.62224021 -0.00002020 -0.00002445 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.007 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Mu1.0004 In2.009 In2.008 -1.08600327 0.00048018 0.00030518 0.00000015 VJTIM 1 Mu1.0005 In2.009 In2.008 -1.08309578 0.00038258 0.00023586 0.00000009 VJTIM 1 Mu1.0006 In2.009 In2.008 -1.06873795 -0.00004678 -0.00002984 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.008 -1.03275839 -0.00000349 -0.00000245 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.70768158 -0.00025550 -0.00018102 0.00000005 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.70753622 0.00020455 0.00013877 0.00000003 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.69283899 -0.00020491 -0.00018506 0.00000004 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.67891869 -0.00002756 -0.00001929 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.65904976 0.00009151 0.00009641 0.00000001 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.65902535 -0.00010845 -0.00009964 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.64477396 0.00003775 0.00003405 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.63705323 -0.00039224 -0.00035797 0.00000014 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.63492157 0.00038412 0.00036226 0.00000014 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.62140071 0.00000328 0.00000198 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.58861095 0.00008425 0.00009180 0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.58629660 -0.00007761 -0.00007297 0.00000001 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.21113592 0.00022184 0.00018164 0.00000004 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.21040435 0.00002895 0.00003761 0.00000000 VJTIM 2 Mu2.0005 In2.001 In1.003 4.18380793 -0.11340932 0.02721007 -0.00308588 VJTIM 2 Mu2.0006 In2.001 In1.003 4.19588055 -0.14056201 0.03363381 -0.00472764 VJTIM 2 Mu2.0001 In2.001 In1.004 4.11035527 -0.11539836 0.02819187 -0.00325330 VJTIM 2 Mu2.0004 In2.001 In1.004 4.18065900 0.13909700 -0.03339669 -0.00464538 VJTIM 2 Mu2.0005 In2.001 In1.004 4.18294901 0.11237391 -0.02696608 -0.00303028 VJTIM 2 Mu2.0022 In2.002 In1.005 4.24897867 0.11376005 -0.02694917 -0.00306574 VJTIM 2 Mu2.0023 In2.002 In1.005 4.24915103 0.14046295 -0.03328437 -0.00467522 VJTIM 2 Mu2.0022 In2.002 In1.006 4.24817807 0.11692529 -0.02771614 -0.00324072 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.07131422 0.00000208 0.00000064 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.05675864 -0.00007182 -0.00001974 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.02178775 -0.00000073 0.00000008 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.00101049 -0.00001786 -0.00000011 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.009 0.00127951 0.00005637 -0.00000043 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.009 0.01335214 0.00038193 -0.00002997 -0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.009 0.04931943 0.00004279 -0.00001329 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.009 0.07158350 0.00005544 -0.00002427 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.10521241 0.00000213 0.00000100 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.09065684 -0.00005862 -0.00002937 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.05568595 -0.00000484 -0.00000098 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.03490869 -0.00006033 -0.00001522 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.03261868 0.00006438 0.00001592 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.02054606 0.00032378 0.00004220 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.010 0.01542123 0.00002284 -0.00000241 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 0.03768531 -0.00004168 0.00000951 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.12451657 0.00000423 0.00000617 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.10996099 0.00001373 0.00000920 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 -0.07499011 -0.00000012 -0.00000016 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 -0.05421285 -0.00027571 -0.00009212 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.011 -0.05192284 -0.00013448 -0.00004136 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.011 -0.03985021 0.00008460 0.00001797 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.011 -0.00388292 0.00001521 0.00000034 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.01838115 -0.00090114 0.00010404 -0.00000009 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.16418009 0.00002858 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Mu2.0001 In2.003 In1.014 -0.24956775 -0.00003451 -0.00004481 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.23501217 0.00009133 0.00007942 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.20004128 0.00000720 0.00000644 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.17926402 0.00057021 0.00051155 0.00000029 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.17697401 0.00029984 0.00025798 0.00000008 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.16490139 0.00017349 0.00011513 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.12893410 -0.00000966 -0.00000837 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 -0.10667003 0.00111726 0.00068423 0.00000076 VJTIM 2 Mu2.0009 In2.003 In1.014 0.19843774 0.00020551 -0.00017507 -0.00000004 VJTIM 2 Mu2.0010 In2.003 In1.014 0.19920356 -0.00008542 0.00009401 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.014 0.21404227 0.00006465 -0.00005442 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.014 0.22800685 0.00000424 -0.00000494 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.014 0.24709400 0.00024593 -0.00023956 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Mu2.0003 In2.003 In1.016 -0.26979672 0.00000095 0.00000327 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.24901946 0.00020547 0.00021906 0.00000005 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.24672945 0.00001358 0.00000195 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.23465683 0.00040613 0.00044505 0.00000018 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.19868954 0.00003632 0.00002749 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.17642546 -0.00010288 -0.00009777 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.016 0.12868231 0.00007888 -0.00005497 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.12944812 0.00000520 -0.00000192 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.14428684 0.00008633 -0.00006774 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.016 0.15825141 0.00000419 0.00000002 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.17733856 0.00011315 -0.00009358 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.016 0.17793506 -0.00002555 0.00002488 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.016 0.19219033 0.00031588 -0.00033532 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Mu2.0001 In2.004 In1.007 -0.10761388 0.00000213 0.00000089 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.09305830 -0.00012508 -0.00005632 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.05808742 -0.00000429 -0.00000197 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.03731016 -0.00000194 -0.00000041 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.03502015 0.00005918 0.00001282 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.02294753 0.00036610 0.00004251 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.007 0.01301977 0.00003667 -0.00000281 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.03528384 0.00011688 -0.00002598 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.12362475 0.00000128 0.00000411 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.10906917 -0.00001546 -0.00000422 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.07409829 -0.00000439 -0.00000169 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.05332103 -0.00015499 -0.00004774 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.05103102 -0.00026543 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In1.009 -0.24418320 -0.00002807 -0.00002481 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.22934449 0.00001943 -0.00003048 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21537991 -0.00004833 -0.00002731 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.19629276 -0.00005270 -0.00004539 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.19569627 0.00006261 0.00004959 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.18144100 0.00040133 0.00023963 0.00000010 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.17451096 0.00007188 0.00008185 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.17145517 0.00008215 0.00009279 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.15775698 -0.00003560 0.00001087 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.12585205 0.00016177 0.00013610 0.00000002 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.12296884 -0.00020165 -0.00016158 0.00000003 VJTIM 2 Mu2.0021 In2.004 In1.009 0.20359008 0.00003601 -0.00003264 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.25218080 -0.00050203 0.00058852 -0.00000030 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In2.004 In1.011 -0.74615686 0.00015200 0.00011537 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.73160128 -0.00000075 -0.00001195 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.69663039 0.00001193 0.00001043 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.67585313 0.00140492 0.00134596 0.00000189 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.67356312 0.00126260 0.00121282 0.00000153 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.66149050 -0.00003102 0.00002556 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.62552321 -0.00005382 -0.00004656 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.60325914 0.00500071 0.00500676 0.00002504 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.29815137 -0.00005851 -0.00004583 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.29738556 0.00005557 0.00003974 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.28254684 0.00002861 0.00002839 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.26858226 0.00002295 0.00002045 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.24949511 -0.00005159 -0.00006510 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.24889862 -0.00004556 -0.00006389 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23464335 -0.00025748 -0.00028963 0.00000007 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.22771331 0.00018399 0.00014525 0.00000003 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.22465752 -0.00017832 -0.00014045 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.21095934 0.00009014 0.00005160 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.17905440 0.00047201 0.00054789 0.00000026 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17617120 0.00051304 0.00056016 0.00000029 VJTIM 2 Mu2.0021 In2.004 In1.011 0.15038773 -0.00033429 0.00031062 -0.00000010 VJTIM 2 Mu2.0022 In2.004 In1.011 0.19897844 -0.00123996 0.00121785 -0.00000151 VJTIM 2 Mu2.0023 In2.004 In1.011 0.19915081 -0.00133605 0.00130375 -0.00000174 VJTIM 2 Mu2.0024 In2.004 In1.011 0.24774030 -0.00641039 0.00746436 -0.00004785 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.78582037 0.00025094 0.00021893 0.00000005 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.77126480 0.00008377 0.00008300 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.73629391 -0.00001610 -0.00001350 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.71551665 0.00068296 0.00064251 0.00000044 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.71322664 -0.00182673 -0.00166576 0.00000304 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.70115402 -0.00026749 -0.00023855 0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.66518673 0.00005993 0.00006104 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.64292265 -0.00882330 -0.00847479 0.00007478 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.33781488 -0.00000180 -0.00000512 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.33704907 0.00002497 0.00001095 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.32221035 0.00007324 0.00006481 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.30824578 0.00000381 0.00000100 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.28915863 -0.00004558 -0.00002508 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.28856213 -0.00004522 -0.00003415 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.27430687 -0.00015598 -0.00014192 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.26737683 -0.00006609 -0.00003867 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.26432104 0.00020563 0.00008959 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.25062285 0.00002237 0.00001572 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.21871792 0.00006930 0.00010159 0.00000001 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.21583471 0.00051337 0.00019159 0.00000010 VJTIM 2 Mu2.0021 In2.004 In1.012 0.11072422 -0.00010465 0.00006876 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.012 0.15931493 -0.00042766 0.00042611 -0.00000018 VJTIM 2 Mu2.0023 In2.004 In1.012 0.15948729 -0.00042148 0.00034355 -0.00000014 VJTIM 2 Mu2.0024 In2.004 In1.012 0.20807678 -0.00091696 0.00098032 -0.00000090 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.83575917 -0.00001044 -0.00000925 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.82120359 0.00015427 0.00017518 0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.78623271 -0.00000709 -0.00000969 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.76545545 0.00015236 0.00011265 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.76316544 -0.00008494 -0.00004687 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.75109281 -0.00196704 -0.00188355 0.00000371 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.71512552 -0.00020933 -0.00017585 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.69286145 0.00033316 0.00031716 0.00000011 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.38775368 0.00002835 -0.00000055 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.38698787 0.00001111 -0.00001461 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.37214915 0.00036960 0.00042895 0.00000016 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.35818458 0.00005377 0.00003548 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.33909742 -0.00013881 -0.00014533 0.00000002 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.33850093 0.00014186 0.00015966 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.32424566 -0.00100028 -0.00079334 0.00000079 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.31731563 -0.00033112 -0.00044086 0.00000015 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31425984 -0.00032910 -0.00044250 0.00000015 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30056165 0.00023696 0.00021370 0.00000005 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.26865672 -0.00133950 -0.00157839 0.00000211 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.26577351 0.00133671 0.00157267 0.00000210 VJTIM 2 Mu2.0021 In2.004 In1.013 0.06078542 -0.00000539 0.00000047 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 0.10937613 0.00133464 -0.00081387 -0.00000109 VJTIM 2 Mu2.0023 In2.004 In1.013 0.10954849 -0.00111067 0.00067346 -0.00000075 VJTIM 2 Mu2.0024 In2.004 In1.013 0.15813799 0.00037895 -0.00032339 -0.00000012 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.87120803 -0.00031050 -0.00021343 0.00000007 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.85665246 -0.00032900 -0.00023956 0.00000008 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.82168157 -0.00005473 -0.00004319 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.80090431 -0.00253212 -0.00219681 0.00000556 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.79861430 -0.00198718 -0.00169898 0.00000338 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.78654168 -0.00063261 -0.00048291 0.00000031 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.75057439 0.00001494 0.00001966 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.72831031 -0.00618832 -0.00569421 0.00003524 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.42320254 0.00002492 -0.00006643 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.42243673 -0.00004958 0.00000217 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.40759801 -0.00007663 -0.00008289 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.39363344 0.00001167 0.00002415 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.37454629 -0.00034345 -0.00045574 0.00000016 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.37394979 -0.00057279 -0.00062624 0.00000036 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.35969453 -0.00029035 -0.00036121 0.00000010 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.35276449 -0.00041841 -0.00015873 0.00000007 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.34970870 0.00030165 0.00023546 0.00000007 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.33601051 0.00003965 0.00003588 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.30410558 -0.00072574 -0.00065867 0.00000048 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.30122237 0.00000549 -0.00021747 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.014 0.02533656 -0.00042126 0.00004278 -0.00000002 VJTIM 2 Mu2.0022 In2.004 In1.014 0.07392727 0.00872640 -0.00374645 -0.00003269 VJTIM 2 Mu2.0023 In2.004 In1.014 0.07409963 -0.00035744 0.00014450 -0.00000005 VJTIM 2 Mu2.0024 In2.004 In1.014 0.12268912 -0.00440084 0.00310572 -0.00001367 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.88619140 0.00068111 0.00050497 0.00000034 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.87163582 0.00039994 0.00029741 0.00000012 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.83666494 0.00000240 0.00000103 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.81588768 0.00326896 0.00269474 0.00000881 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.81359767 -0.00094247 -0.00082290 0.00000078 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.80152505 -0.00135227 -0.00113640 0.00000154 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.76555776 -0.00008419 -0.00006380 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.74329368 -0.00364675 -0.00332776 0.00001214 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.43818591 -0.00005691 -0.00001548 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.43742010 0.00007252 0.00002642 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.42258138 0.00042820 0.00043120 0.00000018 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.40861681 -0.00000604 -0.00001556 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.38952966 0.00033991 0.00038876 0.00000013 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38893316 0.00037615 0.00046909 0.00000018 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.37467789 -0.00026743 -0.00025428 0.00000007 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.36774786 0.00044616 0.00035102 0.00000016 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36469207 -0.00025343 -0.00031283 0.00000008 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.35099388 0.00005660 0.00007862 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31908895 -0.00089271 -0.00113093 0.00000101 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.31620574 -0.00014507 -0.00022474 0.00000003 VJTIM 2 Mu2.0021 In2.004 In1.015 0.01035319 -0.00037606 0.00002746 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.015 0.05894390 -0.00246935 0.00088288 -0.00000218 VJTIM 2 Mu2.0023 In2.004 In1.015 0.05911626 -0.00136220 0.00049054 -0.00000067 VJTIM 2 Mu2.0024 In2.004 In1.015 0.10770576 0.00213819 -0.00124837 -0.00000267 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.94096347 -0.00021500 -0.00015377 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.92640789 0.00029829 0.00028815 0.00000009 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.89143700 0.00000600 0.00000251 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.87065975 -0.00094170 -0.00075424 0.00000071 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.86836974 -0.00003973 -0.00002604 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.85629711 -0.00216577 -0.00195232 0.00000423 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.82032982 -0.00025219 -0.00020125 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.79806575 0.00065275 0.00056450 0.00000037 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.49295798 0.00005816 0.00001312 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.49219217 -0.00000110 -0.00000090 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.47735345 0.00018693 0.00016110 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.46338888 0.00001982 0.00001196 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.44430172 -0.00014563 -0.00014787 0.00000002 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.44370523 -0.00005090 -0.00003329 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.42944996 -0.00061216 -0.00015738 0.00000010 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.42251992 -0.00039530 -0.00036933 0.00000015 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.41946413 -0.00012561 -0.00017198 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.40576595 0.00017297 0.00019332 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.37386102 -0.00061432 -0.00094552 0.00000058 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.37097781 0.00083387 0.00107952 0.00000090 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.04441888 -0.00006021 -0.00000634 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 0.00417183 0.00220570 -0.00005272 -0.00000012 VJTIM 2 Mu2.0023 In2.004 In1.016 0.00434419 -0.00017041 0.00000426 0.00000000 VJTIM 2 Mu2.0024 In2.004 In1.016 0.05293369 0.00222033 -0.00069579 -0.00000154 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.97734150 0.00048864 0.00033946 0.00000017 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.96278593 0.00035514 0.00025661 0.00000009 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.92781504 0.00001225 0.00000545 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.90703778 0.00264095 0.00206808 0.00000546 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.90474777 -0.00033510 -0.00027501 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.89267515 -0.00115322 -0.00093969 0.00000108 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.85670786 -0.00009924 -0.00006593 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.83444378 -0.00152409 -0.00128143 0.00000195 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.52933601 -0.00004316 -0.00001213 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.52857020 0.00007664 0.00001871 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.51373148 0.00041016 0.00034746 0.00000014 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.49976691 0.00001724 0.00000458 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.48067976 0.00011378 0.00006708 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.48008326 0.00023310 0.00023409 0.00000005 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.46582800 -0.00055812 -0.00049602 0.00000028 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.45889796 0.00028243 0.00017073 0.00000005 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.45584217 -0.00025648 -0.00027208 0.00000007 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.44214398 0.00014969 0.00012207 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.41023905 -0.00052304 -0.00029011 0.00000015 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.40735584 0.00005630 0.00006070 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.08079691 0.00008682 0.00001569 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.03220620 -0.00192832 -0.00036222 0.00000070 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.03203384 -0.00133433 -0.00021747 0.00000029 VJTIM 2 Mu2.0024 In2.004 In1.017 0.01655565 -0.00518671 0.00050754 -0.00000263 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.13496661 0.00000057 0.00000032 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.12041103 0.00009427 0.00005736 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.08544014 0.00001059 0.00000464 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.06466288 0.00003416 0.00002149 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.06237287 -0.00001822 -0.00001836 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.05030025 0.00055451 0.00012885 0.00000007 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.01433296 0.00005736 0.00000449 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.00793112 0.00016943 -0.00000840 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.15097747 -0.00002965 -0.00002375 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.13642190 0.00000351 0.00000198 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.10145101 0.00000581 0.00000314 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.08067375 -0.00013190 -0.00004400 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.07838374 0.00012942 0.00007358 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.06631112 0.00012611 0.00002802 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.03034383 0.00002710 0.00000419 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.00807975 -0.00143505 -0.00007224 0.00000010 VJTIM 2 Mu2.0009 In2.005 In1.008 0.29702802 0.00003851 -0.00004082 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.29779383 -0.00001203 0.00001384 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.72030723 0.00002107 0.00001954 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.70575165 -0.00010901 -0.00011342 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.67078076 -0.00004257 -0.00004356 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 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VJTIM 2 Mu2.0017 In2.005 In1.009 -0.19880789 -0.00007622 -0.00008580 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.18510971 0.00000127 -0.00000676 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.15320478 -0.00001917 -0.00000593 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.15032157 0.00000610 0.00000900 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.009 0.17623736 -0.00001134 0.00000996 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.22482807 0.00023929 -0.00024738 -0.00000006 VJTIM 2 Mu2.0023 In2.005 In1.009 0.22500043 -0.00025145 0.00026378 -0.00000007 VJTIM 2 Mu2.0024 In2.005 In1.009 0.27358993 -0.00001368 0.00002042 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.75420542 -0.00000414 -0.00000122 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.73964985 -0.00041037 -0.00027131 0.00000011 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.70467896 -0.00005869 -0.00004568 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.68390170 0.00003627 -0.00003689 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.68161169 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Mu2.0018 In2.005 In1.010 -0.21900790 -0.00001938 -0.00002384 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.18710297 0.00004745 0.00005233 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.18421976 -0.00006266 -0.00006710 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.010 0.14233916 -0.00000165 0.00000071 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.19092988 0.00004732 -0.00004441 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.010 0.19110224 -0.00008774 0.00008599 -0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.010 0.23969173 -0.00003834 0.00004484 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.77350958 -0.00023402 -0.00021158 0.00000005 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.75895400 0.00005420 0.00006064 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.72398312 -0.00000580 -0.00000225 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.70320586 0.00170109 0.00155666 0.00000265 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.70091585 -0.00068988 -0.00065992 0.00000046 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.68884323 -0.00017403 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In1.011 -0.20640713 -0.00046654 -0.00017665 0.00000008 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.20352392 -0.00017153 -0.00020299 0.00000003 VJTIM 2 Mu2.0021 In2.005 In1.011 0.12303501 0.00011747 -0.00008513 -0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.011 0.17162572 0.00043803 -0.00037940 -0.00000017 VJTIM 2 Mu2.0023 In2.005 In1.011 0.17179808 0.00058269 -0.00058030 -0.00000034 VJTIM 2 Mu2.0024 In2.005 In1.011 0.22038758 0.00130819 -0.00143454 -0.00000188 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.81317310 0.00037998 0.00019504 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.79861752 -0.00000350 -0.00000166 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.76364663 0.00000998 0.00000864 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.74286937 0.00100007 0.00078570 0.00000079 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.74057936 0.00123479 0.00098042 0.00000121 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.72850674 -0.00005663 -0.00004998 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.69253945 0.00013724 0.00013222 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.67027538 -0.01398208 -0.01312785 0.00018355 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.36516761 -0.00003156 -0.00002311 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.36440180 0.00002588 0.00002417 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.34956308 -0.00001350 -0.00001216 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.33559850 -0.00000154 -0.00000186 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.31651135 0.00000579 0.00000268 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.31591486 0.00000721 0.00000222 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.30165959 0.00001767 0.00001767 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.29472955 -0.00024425 -0.00022939 0.00000006 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.29167376 0.00027425 0.00026289 0.00000007 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.27797558 -0.00000471 -0.00000379 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.24607064 -0.00007381 -0.00001177 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.24318743 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In2.005 In1.013 -0.41510640 -0.00003714 0.00000508 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.41434059 -0.00002863 0.00001014 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.39950187 -0.00020997 -0.00018717 0.00000004 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.38553730 -0.00002624 -0.00002974 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.36645015 0.00002732 0.00003443 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.36585365 -0.00003464 -0.00004210 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.35159839 0.00018348 0.00015703 0.00000003 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.34466835 0.00026787 0.00034689 0.00000009 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.34161256 0.00027631 0.00033953 0.00000009 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.32791437 -0.00005114 -0.00004960 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.29600944 0.00028904 0.00031133 0.00000009 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.29312623 -0.00029086 -0.00035480 0.00000010 VJTIM 2 Mu2.0021 In2.005 In1.013 0.03343269 -0.00000206 0.00000033 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.013 0.08202341 -0.00026532 0.00012647 -0.00000003 VJTIM 2 Mu2.0023 In2.005 In1.013 0.08219577 0.00017936 -0.00008423 -0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.013 0.13078526 -0.00007617 0.00005661 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.89856076 0.00023813 0.00023954 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.88400518 0.00000775 -0.00000007 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.84903429 0.00002162 0.00001697 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.82825703 -0.00261465 -0.00216077 0.00000565 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.82596702 0.00091941 0.00084266 0.00000077 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.81389440 0.00055591 0.00049521 0.00000028 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.77792711 0.00012952 0.00012135 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.75566304 -0.00872351 -0.00777079 0.00006779 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.45055527 0.00005506 0.00011103 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.44978946 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In2.005 In1.014 0.04674691 0.00022121 -0.00007925 -0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.014 0.09533640 0.00090510 -0.00050962 -0.00000046 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.91354413 -0.00076444 -0.00055025 0.00000042 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.89898855 -0.00001375 0.00001686 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.86401766 0.00000773 0.00000647 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.84324040 0.00337386 0.00287092 0.00000969 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.84095039 0.00058104 0.00056325 0.00000033 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.82887777 -0.00015547 -0.00021705 0.00000003 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.79291048 0.00004217 0.00003464 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.77064641 -0.00548962 -0.00480793 0.00002639 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.46553864 0.00003701 -0.00001120 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.46477282 -0.00000017 0.00004164 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.44993410 -0.00013039 -0.00011426 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.43596953 0.00000017 -0.00000073 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.41688238 -0.00008888 -0.00010740 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.41628588 -0.00008408 -0.00010064 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.40203062 0.00004936 0.00004044 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.39510058 0.00015793 0.00005054 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.39204479 0.00005866 0.00006226 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.37834660 -0.00001284 -0.00001842 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.34644167 0.00032609 0.00027087 0.00000009 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.34355846 0.00004726 0.00006668 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.01699954 0.00030090 0.00002561 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.015 0.03159118 0.00061040 -0.00011716 -0.00000007 VJTIM 2 Mu2.0023 In2.005 In1.015 0.03176354 0.00035449 -0.00006605 -0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.015 0.08035303 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Mu2.0013 In2.005 In1.016 -0.47165445 0.00002094 0.00001490 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.47105795 0.00003293 0.00001162 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.45680269 0.00005408 -0.00003883 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.44987265 0.00013536 0.00025648 0.00000003 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.44681686 0.00011991 0.00015100 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.43311867 -0.00004156 -0.00004671 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.40121374 0.00048996 0.00034873 0.00000017 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.39833053 -0.00024602 -0.00031181 0.00000008 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.07177160 -0.00002284 -0.00000290 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.02318089 -0.00040165 -0.00005315 0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.02300853 -0.00005640 -0.00001181 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.016 0.02558096 -0.00045745 0.00006953 -0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.017 -1.00469423 -0.00051817 -0.00037308 0.00000019 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.99013865 0.00001506 0.00002276 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.95516776 -0.00000490 -0.00000441 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.93439050 0.00301763 0.00237832 0.00000718 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.93210049 0.00023196 0.00019230 0.00000004 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.92002787 -0.00079486 -0.00069729 0.00000055 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.88406058 -0.00004515 -0.00002664 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.86179651 -0.00231922 -0.00187154 0.00000434 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.55668874 0.00000890 -0.00001733 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.55592292 0.00001195 0.00005478 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.54108421 -0.00014606 -0.00009098 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.52711963 -0.00001225 -0.00000335 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.50803248 -0.00005556 0.00001314 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.50743599 -0.00005542 -0.00005120 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.49318072 0.00011600 0.00009747 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.48625068 -0.00001508 -0.00010547 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.48319489 0.00011332 0.00011946 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46949671 -0.00003079 -0.00001837 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.43759177 -0.00062487 -0.00010262 0.00000006 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.43470856 0.00000365 0.00000443 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.10814964 0.00006716 0.00002458 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.05955892 0.00043534 0.00014906 0.00000006 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.05938656 0.00029156 0.00011627 0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.01079707 0.00108269 0.00006830 0.00000007 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.23195532 -0.00000542 -0.00000397 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.21739974 0.00030387 0.00027243 0.00000008 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.18242885 0.00000775 0.00000822 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.16165159 0.00016725 0.00013008 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.15936159 -0.00030041 -0.00023687 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.14728896 -0.00085287 -0.00059107 0.00000050 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.11132167 -0.00005474 -0.00003276 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.08905760 -0.00013191 -0.00006870 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.21605017 -0.00008305 0.00006288 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.007 0.21681598 -0.00005362 0.00003706 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23165470 -0.00028683 0.00023371 -0.00000007 VJTIM 2 Mu2.0012 In2.006 In1.007 0.24561928 -0.00001423 0.00000192 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.007 0.26470643 -0.00033327 0.00033855 -0.00000011 VJTIM 2 Mu2.0014 In2.006 In1.007 0.26530292 0.00025088 -0.00025209 -0.00000006 VJTIM 2 Mu2.0015 In2.006 In1.007 0.27955819 -0.00044376 0.00044056 -0.00000020 VJTIM 2 Mu2.0016 In2.006 In1.007 0.28648823 -0.00006499 0.00005656 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.007 0.28954402 0.00003044 -0.00005006 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.24796619 -0.00002342 -0.00003382 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.23341061 -0.00006789 -0.00006811 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.19843972 -0.00000021 0.00000023 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.17766246 0.00032257 0.00027664 0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.17537245 0.00061953 0.00054406 0.00000034 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.16329983 -0.00026340 -0.00016337 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.12733254 -0.00001650 -0.00000932 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.10506847 0.00102981 0.00062243 0.00000064 VJTIM 2 Mu2.0009 In2.006 In1.008 0.20003930 0.00008885 -0.00009936 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.008 0.20080511 -0.00021363 0.00018455 -0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.008 0.21564383 -0.00005921 0.00001367 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 0.22960841 0.00002061 -0.00002313 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.008 0.24869556 0.00026867 -0.00026644 -0.00000007 VJTIM 2 Mu2.0014 In2.006 In1.008 0.24929205 0.00029062 -0.00028612 -0.00000008 VJTIM 2 Mu2.0015 In2.006 In1.008 0.26354732 -0.00027610 0.00024564 -0.00000007 VJTIM 2 Mu2.0016 In2.006 In1.008 0.27047736 -0.00012942 0.00013759 -0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.008 0.27353315 -0.00044924 0.00050876 -0.00000023 VJTIM 2 Mu2.0018 In2.006 In1.008 0.28723133 -0.00001052 -0.00000009 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.81729594 0.00005158 0.00004043 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.80274037 -0.00108601 -0.00086235 0.00000094 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.76776948 -0.00006022 -0.00006088 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.74699222 -0.00050485 -0.00042583 0.00000021 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.74470221 0.00085428 0.00073241 0.00000063 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.73262959 0.00310299 0.00261632 0.00000812 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.69666230 0.00032446 0.00030730 0.00000010 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.67439822 0.00033555 0.00031844 0.00000011 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.36929045 -0.00005335 -0.00005275 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.36852464 -0.00003530 -0.00003636 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.35368592 -0.00011837 -0.00015464 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.33972135 0.00009152 0.00005211 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.32063420 0.00036774 0.00046028 0.00000017 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.32003770 -0.00032402 -0.00039521 0.00000013 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.30578244 0.00039427 0.00042857 0.00000017 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.29885240 -0.00018196 -0.00017282 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.29579661 -0.00028219 -0.00027565 0.00000008 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.28209842 -0.00006727 -0.00004122 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.25019349 0.00072334 0.00081847 0.00000059 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.24731028 -0.00069498 -0.00080515 0.00000056 VJTIM 2 Mu2.0021 In2.006 In1.009 0.07924865 -0.00003712 0.00002031 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.12783936 0.00001987 0.00000116 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.009 0.12801172 -0.00046889 0.00032174 -0.00000015 VJTIM 2 Mu2.0024 In2.006 In1.009 0.17660121 0.00004479 -0.00005283 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.85119414 0.00003581 0.00002837 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.83663856 -0.00081237 -0.00062538 0.00000051 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.80166767 -0.00005507 -0.00004619 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.78089041 -0.00020664 -0.00020713 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.77860041 0.00019912 0.00021327 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.76652778 0.00174141 0.00152528 0.00000266 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.73056049 0.00019424 0.00018205 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.70829642 -0.00021536 -0.00019183 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.40318865 0.00008653 0.00010380 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.40242284 0.00009153 0.00010991 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.38758412 -0.00024948 -0.00022887 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.37361954 -0.00002000 -0.00003490 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.35453239 0.00032566 0.00040764 0.00000013 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.35393590 -0.00028694 -0.00035276 0.00000010 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.33968063 0.00011842 0.00019507 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.33275059 0.00005702 0.00007645 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.32969480 0.00002477 0.00002323 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.31599662 0.00000628 0.00002419 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.28409168 0.00049192 0.00058372 0.00000029 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.28120848 -0.00048210 -0.00056643 0.00000027 VJTIM 2 Mu2.0021 In2.006 In1.010 0.04535045 0.00001554 -0.00000524 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.010 0.09394116 0.00019059 -0.00010508 -0.00000002 VJTIM 2 Mu2.0023 In2.006 In1.010 0.09411353 -0.00060756 0.00032277 -0.00000020 VJTIM 2 Mu2.0024 In2.006 In1.010 0.14270302 0.00010132 -0.00008267 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.87049830 -0.00042292 -0.00030229 0.00000013 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.85594272 0.00029647 0.00022973 0.00000007 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.82097183 0.00002236 0.00001605 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.80019457 -0.00193110 -0.00165631 0.00000320 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.79790456 -0.00271184 -0.00235205 0.00000638 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.78583194 0.00076880 0.00056247 0.00000043 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.74986465 0.00010533 0.00008966 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.72760057 -0.00529611 -0.00487985 0.00002584 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.42249280 0.00005190 0.00000160 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.42172699 -0.00002066 0.00007958 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.40688827 -0.00014168 -0.00018661 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.39292370 -0.00013640 -0.00013058 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.37383655 -0.00058161 -0.00064286 0.00000037 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.37324005 -0.00039066 -0.00052009 0.00000020 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.35898479 0.00016213 0.00019131 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.35205475 -0.00028815 -0.00023064 0.00000007 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.34899896 0.00045494 0.00021771 0.00000010 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.33530077 0.00002975 -0.00000470 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.30339584 0.00004721 -0.00016151 -0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30051263 -0.00065845 -0.00060275 0.00000040 VJTIM 2 Mu2.0021 In2.006 In1.011 0.02604629 -0.00039523 0.00004284 -0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.011 0.07463701 -0.00005676 0.00001244 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.011 0.07480937 0.00886525 -0.00385817 -0.00003420 VJTIM 2 Mu2.0024 In2.006 In1.011 0.12339886 -0.00462495 0.00326017 -0.00001508 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.91016181 -0.00031125 -0.00029457 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.89560623 -0.00007467 -0.00006676 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.86063535 0.00003978 0.00003171 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.83985809 -0.00070985 -0.00064951 0.00000046 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.83756808 0.00336251 0.00278658 0.00000937 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.82549545 0.00037438 0.00034417 0.00000013 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.78952816 -0.00005983 -0.00005240 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.76726409 0.00890375 0.00786987 0.00007007 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.46215632 -0.00006279 -0.00006642 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.46139051 0.00006847 0.00012443 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.44655179 0.00004780 0.00005289 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.43258722 -0.00002140 -0.00001313 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.41350006 -0.00010188 -0.00010631 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.41290357 -0.00006927 -0.00011161 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.39864830 -0.00000831 0.00000410 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.39171827 0.00000786 -0.00001086 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.38866248 0.00010013 0.00072186 0.00000007 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.37496429 0.00000893 0.00000418 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.34305936 -0.00000529 -0.00004516 0.00000000 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.34017615 0.00022747 -0.00012307 -0.00000003 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.01361722 -0.00013637 -0.00001833 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 0.03497349 -0.00009948 0.00003557 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.012 0.03514585 0.00130322 -0.00027152 -0.00000035 VJTIM 2 Mu2.0024 In2.006 In1.012 0.08373535 -0.00068477 0.00034080 -0.00000023 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.96010061 0.00004101 0.00002769 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.94554503 -0.00054870 -0.00044378 0.00000024 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.91057414 -0.00004108 -0.00002606 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.88979688 0.00074824 0.00058133 0.00000043 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.88750687 -0.00100165 -0.00078647 0.00000079 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.87543425 0.00030448 0.00038963 0.00000012 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.83946696 0.00011813 0.00008491 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.81720289 -0.00038363 -0.00033088 0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.51209512 0.00022750 0.00028913 0.00000007 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.51132931 0.00025225 0.00029220 0.00000007 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.49649059 -0.00091510 -0.00059981 0.00000055 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.48252601 -0.00019234 -0.00015896 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.46343886 0.00021903 0.00024299 0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46284237 -0.00011858 -0.00014029 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.44858710 -0.00053195 -0.00038006 0.00000020 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.44165706 0.00052393 0.00058796 0.00000031 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.43860127 0.00071123 0.00077557 0.00000055 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.42490309 0.00013309 0.00013468 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39299815 -0.00016188 -0.00020195 0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.39011495 0.00020552 0.00030276 0.00000006 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.06355602 -0.00005436 -0.00001513 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.01496531 0.00031247 0.00003308 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.01479294 -0.00085884 -0.00007675 0.00000007 VJTIM 2 Mu2.0024 In2.006 In1.013 0.03379655 0.00020458 -0.00004020 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.99554947 -0.00004252 0.00002604 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.98099389 0.00006872 0.00005046 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.94602301 0.00004532 0.00003627 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.92524575 0.00339204 0.00265933 0.00000902 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.92295574 0.00400700 0.00314065 0.00001258 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.91088311 -0.00025768 -0.00020651 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.87491582 -0.00007335 -0.00006483 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.85265175 0.00668998 0.00562096 0.00003760 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.54754398 -0.00005773 0.00006341 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.54677817 0.00003345 -0.00007114 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.53193945 0.00006042 0.00004807 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.51797488 -0.00001425 -0.00000417 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.49888772 -0.00046838 -0.00047590 0.00000022 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.49829123 -0.00042563 -0.00043902 0.00000019 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.48403596 0.00001722 0.00001326 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.47710593 0.00060184 0.00020861 0.00000013 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47405014 -0.00070585 -0.00027280 0.00000019 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46035195 -0.00000053 -0.00001112 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.42844702 -0.00015539 -0.00047848 0.00000007 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.42556381 -0.00012999 -0.00045897 0.00000006 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.09900488 0.00821585 0.00422195 0.00003469 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.05041417 0.00590635 0.00171945 0.00001016 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.05024181 0.00582904 0.00169673 0.00000989 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.00165231 -0.00302943 -0.00003046 0.00000009 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.01053284 -0.00095094 -0.00069378 0.00000066 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.99597726 0.00019865 0.00009049 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.96100637 0.00001710 0.00001104 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.94022912 -0.00297373 -0.00225254 0.00000670 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.93793911 0.00249073 0.00192945 0.00000481 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.92586648 0.00014117 0.00018468 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.88989919 -0.00002518 -0.00002099 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.86763512 0.00397813 0.00330738 0.00001316 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.56252735 -0.00029635 -0.00033536 0.00000010 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.56176154 0.00033349 0.00044888 0.00000015 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.54692282 0.00042527 0.00049163 0.00000021 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.53295824 0.00004306 0.00004172 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.51387109 -0.00018022 -0.00021397 0.00000004 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.51327460 0.00002070 -0.00002318 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.49901933 -0.00002353 0.00001769 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.49208929 -0.00045414 -0.00040800 0.00000019 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.48903350 -0.00016434 0.00012557 -0.00000002 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.47533532 0.00000954 0.00002585 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.44343039 -0.00016322 -0.00016764 0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.44054718 -0.00021411 -0.00042246 0.00000009 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.11398825 -0.00080057 -0.00052371 0.00000042 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.06539754 -0.00115165 -0.00045974 0.00000053 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.06522517 -0.00167150 -0.00056191 0.00000094 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.01663568 0.00122862 0.00011432 0.00000014 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.06530491 0.00029355 0.00021007 0.00000006 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.05074933 -0.00097445 -0.00073298 0.00000071 VJTIM 2 Mu2.0003 In2.006 In1.016 -1.01577844 -0.00005836 -0.00003657 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.99500118 0.00133473 0.00097045 0.00000130 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.99271117 -0.00063090 -0.00045079 0.00000028 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.98063855 0.00175442 0.00147200 0.00000258 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.94467126 0.00024945 0.00017933 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.92240719 -0.00071857 -0.00056714 0.00000041 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.61729942 0.00030196 0.00029929 0.00000009 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.61653361 0.00010866 0.00005711 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.60169489 -0.00077189 -0.00033953 0.00000026 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.58773031 -0.00014156 -0.00011476 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.56864316 0.00020356 0.00019105 0.00000004 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.56804667 -0.00027136 -0.00030224 0.00000008 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.55379140 -0.00033057 0.00000124 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.54686136 0.00057515 0.00049994 0.00000029 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.54380557 0.00037979 0.00034786 0.00000013 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.53010739 0.00007938 0.00009638 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.49820245 0.00022833 0.00043941 0.00000010 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.49531924 -0.00014669 -0.00016224 0.00000002 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.16876032 0.00087870 0.00070686 0.00000062 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.12016961 0.00114426 0.00073772 0.00000084 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.11999724 -0.00237134 -0.00146758 0.00000348 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.07140775 0.00146104 0.00058606 0.00000086 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.10168294 -0.00067277 -0.00047062 0.00000032 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.08712736 -0.00014525 -0.00012244 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.017 -1.05215647 -0.00000992 -0.00000401 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.017 -1.03137922 -0.00260553 -0.00188417 0.00000491 VJTIM 2 Mu2.0005 In2.006 In1.017 -1.02908921 0.00078614 0.00057010 0.00000045 VJTIM 2 Mu2.0006 In2.006 In1.017 -1.01701658 0.00065750 0.00053717 0.00000035 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.98104929 0.00005412 0.00003559 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.95878522 0.00163367 0.00125901 0.00000206 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.65367745 -0.00011983 -0.00012081 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.65291164 0.00039273 0.00044775 0.00000018 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.63807292 -0.00006022 0.00001275 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.62410835 -0.00008519 -0.00006334 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.60502119 0.00017799 0.00033710 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.60442470 0.00005340 -0.00000899 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.59016943 -0.00028627 -0.00020774 0.00000006 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.58323939 -0.00031795 -0.00021323 0.00000007 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.58018361 0.00030017 0.00039169 0.00000012 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.56648542 0.00008863 0.00005300 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.53458049 -0.00013361 -0.00052005 0.00000007 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.53169728 -0.00005729 -0.00013292 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.20513835 -0.00106332 -0.00094794 0.00000101 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.15654764 -0.00097621 -0.00076713 0.00000075 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.15637528 0.00450216 0.00336782 0.00001516 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.10778578 -0.00350407 -0.00201327 0.00000705 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.24620158 -0.00001407 -0.00001396 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.23164600 0.00022152 0.00018890 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.19667511 0.00002178 0.00002053 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.17589785 0.00003980 0.00002080 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.17360784 -0.00010230 -0.00006697 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.16153522 0.00072699 0.00054106 0.00000039 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.12556793 0.00004611 0.00003088 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 -0.10330385 0.00009814 0.00005981 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.007 0.20180392 0.00002292 -0.00000668 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.20256973 0.00003598 -0.00001927 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21740845 0.00002171 0.00000320 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.007 0.23137302 -0.00000672 0.00001094 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.25046017 -0.00020950 0.00021388 -0.00000004 VJTIM 2 Mu2.0014 In2.007 In1.007 0.25105667 0.00014525 -0.00015157 -0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26531193 0.00019667 -0.00021960 -0.00000004 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27224197 0.00038842 -0.00038181 -0.00000015 VJTIM 2 Mu2.0017 In2.007 In1.007 0.27529776 0.00040244 -0.00039370 -0.00000016 VJTIM 2 Mu2.0018 In2.007 In1.007 0.28899595 -0.00001571 0.00002099 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.26221244 0.00006842 0.00006897 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.24765687 -0.00002480 -0.00003281 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.21268598 0.00000636 0.00000501 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.19190872 -0.00010563 -0.00011600 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.18961871 0.00062047 0.00053477 0.00000033 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.17754609 0.00031486 0.00021846 0.00000007 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.14157880 0.00002128 0.00001352 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 -0.11931472 -0.00076210 -0.00052424 0.00000040 VJTIM 2 Mu2.0009 In2.007 In1.008 0.18579305 0.00016344 -0.00013777 -0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.008 0.18655886 -0.00001806 0.00003024 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.20139758 0.00007680 -0.00005009 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.008 0.21536215 0.00001112 -0.00001184 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.23444930 0.00024764 -0.00023508 -0.00000006 VJTIM 2 Mu2.0014 In2.007 In1.008 0.23504580 0.00015636 -0.00014973 -0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24930106 0.00018720 -0.00018572 -0.00000003 VJTIM 2 Mu2.0016 In2.007 In1.008 0.25623110 0.00034727 -0.00033406 -0.00000012 VJTIM 2 Mu2.0017 In2.007 In1.008 0.25928689 0.00001414 -0.00002339 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27298508 -0.00001249 0.00001442 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.83154220 0.00006190 0.00004887 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.81698662 -0.00091647 -0.00067927 0.00000062 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.78201573 -0.00012190 -0.00011103 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.76123848 -0.00013650 -0.00012425 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.75894847 0.00016803 0.00014852 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.74687584 -0.00258643 -0.00215466 0.00000557 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.71090855 -0.00024873 -0.00023215 0.00000006 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.68864448 -0.00027048 -0.00025415 0.00000007 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.38353671 0.00011385 0.00007974 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.38277090 0.00011126 0.00007877 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.36793218 0.00001442 0.00007283 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.35396761 0.00002373 0.00003568 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.33488045 0.00027737 0.00032299 0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.33428396 -0.00024863 -0.00027981 0.00000007 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.32002869 -0.00021447 -0.00031269 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.31309865 -0.00046429 -0.00053990 0.00000025 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.31004286 -0.00047888 -0.00054208 0.00000026 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.29634468 0.00002409 0.00003948 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.26443975 -0.00101963 -0.00117227 0.00000120 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.26155654 0.00099948 0.00115069 0.00000115 VJTIM 2 Mu2.0021 In2.007 In1.009 0.06500239 -0.00003535 0.00001362 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.11359310 0.00121147 -0.00077137 -0.00000093 VJTIM 2 Mu2.0023 In2.007 In1.009 0.11376547 -0.00128254 0.00083082 -0.00000107 VJTIM 2 Mu2.0024 In2.007 In1.009 0.16235496 0.00013194 -0.00010863 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.86544039 0.00003630 0.00002783 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.85088482 -0.00044355 -0.00035583 0.00000016 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.81591393 -0.00006438 -0.00006234 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.79513667 0.00006336 0.00007685 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.79284666 -0.00016140 -0.00017160 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.78077404 -0.00154679 -0.00135382 0.00000209 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.74480675 -0.00015286 -0.00014476 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.72254267 0.00018756 0.00016406 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.41743490 0.00008366 0.00010292 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.41666909 0.00009128 0.00010769 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.40183037 -0.00012165 -0.00009514 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.38786580 0.00000274 0.00000440 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.36877865 0.00022876 0.00026962 0.00000006 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.36818215 -0.00020295 -0.00023801 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.35392689 -0.00020889 -0.00025716 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.34699685 -0.00031166 -0.00034951 0.00000011 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.34394106 -0.00032695 -0.00036292 0.00000012 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.33024287 0.00003008 0.00003760 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.29833794 -0.00074637 -0.00088590 0.00000066 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.29545473 0.00071066 0.00085070 0.00000060 VJTIM 2 Mu2.0021 In2.007 In1.010 0.03110419 -0.00001725 0.00000279 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 0.07969491 0.00088575 -0.00040868 -0.00000036 VJTIM 2 Mu2.0023 In2.007 In1.010 0.07986727 -0.00097332 0.00045426 -0.00000044 VJTIM 2 Mu2.0024 In2.007 In1.010 0.12845676 0.00011507 -0.00007562 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.88474455 -0.00069664 -0.00052104 0.00000036 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.87018897 0.00027776 0.00021176 0.00000006 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.83521809 -0.00001118 -0.00000654 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.81444083 0.00119509 0.00104368 0.00000125 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.81215082 -0.00279685 -0.00229024 0.00000641 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.80007820 -0.00108747 -0.00082935 0.00000090 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.76411090 -0.00015463 -0.00012493 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.74184683 0.00405837 0.00371080 0.00001506 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.43673906 0.00008886 0.00004898 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.43597325 -0.00006356 -0.00003007 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.42113453 0.00036046 0.00036086 0.00000013 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.40716996 -0.00003906 -0.00005125 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.38808280 -0.00027043 -0.00035050 0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.38748631 -0.00031886 -0.00036095 0.00000012 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.37323104 -0.00022119 -0.00027104 0.00000006 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.36630101 -0.00023493 -0.00030257 0.00000007 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.36324522 0.00043603 0.00038585 0.00000017 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.34954703 0.00006699 0.00007470 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.31764210 0.00018703 0.00032023 0.00000006 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31475889 0.00095159 0.00116992 0.00000111 VJTIM 2 Mu2.0021 In2.007 In1.011 0.01180004 0.00045242 -0.00003499 -0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.011 0.06039075 0.00149016 -0.00054632 -0.00000081 VJTIM 2 Mu2.0023 In2.007 In1.011 0.06056311 0.00156357 -0.00058244 -0.00000091 VJTIM 2 Mu2.0024 In2.007 In1.011 0.10915261 -0.00160985 0.00094164 -0.00000152 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.92440807 -0.00069073 -0.00048521 0.00000034 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.90985249 -0.00004809 -0.00006463 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.87488160 0.00002955 0.00002520 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.85410434 0.00068946 0.00065339 0.00000045 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.85181433 0.00339819 0.00286309 0.00000973 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.83974171 -0.00020575 -0.00014267 0.00000003 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.80377442 0.00006031 0.00005683 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.78151035 -0.00726357 -0.00632100 0.00004591 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.47640258 0.00001113 -0.00002454 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.47563677 -0.00003600 0.00001066 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.46079805 0.00007683 0.00006454 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.44683347 -0.00000929 -0.00001002 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.42774632 -0.00004798 -0.00005270 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.42714983 -0.00008437 -0.00009565 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.41289456 -0.00003409 -0.00003118 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.40596452 -0.00000879 0.00000175 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.40290873 -0.00016827 -0.00011425 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.38921055 0.00001118 0.00001246 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.35730561 0.00005146 0.00007854 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.35442240 0.00028440 0.00024434 0.00000007 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.02786348 0.00033920 0.00004860 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.012 0.02072723 0.00035294 -0.00004320 -0.00000002 VJTIM 2 Mu2.0023 In2.007 In1.012 0.02089960 0.00031888 -0.00004095 -0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.012 0.06948909 -0.00025762 0.00010018 -0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.97434686 0.00003459 0.00001969 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.95979129 -0.00062927 -0.00046308 0.00000029 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.92482040 -0.00007680 -0.00004986 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.90404314 0.00063337 0.00042674 0.00000027 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.90175313 -0.00086322 -0.00060120 0.00000052 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.88968051 -0.00050499 -0.00047522 0.00000024 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.85371322 -0.00009465 -0.00006783 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.83144914 0.00028363 0.00024510 0.00000007 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.52634137 0.00029563 0.00029384 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.52557556 0.00030194 0.00029410 0.00000009 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.51073684 -0.00029444 -0.00034055 0.00000010 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.49677227 -0.00003398 -0.00004580 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.47768512 0.00018915 0.00021007 0.00000004 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.47708862 -0.00013638 -0.00015817 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.46283336 -0.00013742 -0.00005659 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.45590332 0.00055944 0.00062775 0.00000035 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.45284753 0.00060141 0.00067010 0.00000040 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.43914934 0.00003981 0.00003166 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.40724441 -0.00004262 -0.00002689 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40436120 -0.00007487 -0.00012688 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.07780227 -0.00004753 -0.00001621 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.02921156 0.00008868 0.00001376 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.02903920 -0.00035445 -0.00005887 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.013 0.01955029 0.00008188 -0.00000819 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.00979573 0.00080418 0.00058269 0.00000047 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.99524015 0.00035536 0.00021957 0.00000008 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.96026926 0.00003169 0.00002273 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.93949200 -0.00255710 -0.00199231 0.00000509 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.93720199 0.00296960 0.00223908 0.00000665 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.92512937 0.00006769 0.00010279 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.88916208 0.00005011 0.00004427 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.86689801 -0.00516261 -0.00429809 0.00002219 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.56179024 0.00031878 0.00042088 0.00000013 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.56102443 -0.00032514 -0.00035006 0.00000011 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.54618571 0.00045382 0.00045545 0.00000021 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.53222113 0.00003845 0.00003746 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.51313398 -0.00006260 -0.00001949 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51253749 0.00017024 0.00020836 0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.49828222 0.00002136 0.00002084 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.49135218 -0.00009620 0.00025551 -0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.48829639 -0.00053642 -0.00055649 0.00000030 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.47459821 0.00000722 0.00001459 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44269327 0.00026816 0.00053064 0.00000014 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43981006 0.00017435 0.00020870 0.00000004 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.11325114 0.00001426 0.00006383 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.06466043 0.00130656 0.00041898 0.00000055 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.06448806 0.00068340 0.00028012 0.00000019 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.01589857 -0.00097946 -0.00008559 0.00000008 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.02477910 -0.00130669 -0.00092994 0.00000122 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.01022352 -0.00015064 -0.00011030 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.97525263 0.00002376 0.00001728 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.95447537 0.00395109 0.00286641 0.00001133 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.95218536 0.00320102 0.00230574 0.00000738 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.94011274 -0.00030504 -0.00025936 0.00000008 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.90414545 0.00001340 0.00001192 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.88188138 -0.00259534 -0.00218378 0.00000567 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.57677361 -0.00038697 -0.00039262 0.00000015 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.57600779 0.00042052 0.00041738 0.00000018 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.56116907 -0.00003318 -0.00003398 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.54720450 -0.00000731 -0.00001008 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.52811735 -0.00033253 -0.00037911 0.00000013 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.52752085 -0.00038815 -0.00044278 0.00000017 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.51326559 -0.00000387 0.00001014 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.50633555 0.00161751 0.00168722 0.00000273 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50327976 -0.00153855 -0.00163952 0.00000252 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.48958157 -0.00000626 -0.00000690 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.45767664 0.00017357 0.00020073 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.45479343 0.00021735 0.00027736 0.00000006 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.12823451 0.00211284 0.00129362 0.00000273 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.07964379 0.00083501 0.00041123 0.00000034 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.07947143 0.00080559 0.00038335 0.00000031 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.03088194 0.00020737 0.00002038 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.07955116 0.00044381 0.00030834 0.00000014 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.06499558 -0.00079944 -0.00059078 0.00000047 VJTIM 2 Mu2.0003 In2.007 In1.016 -1.03002470 -0.00010787 -0.00007589 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.016 -1.00924744 -0.00085660 -0.00062510 0.00000054 VJTIM 2 Mu2.0005 In2.007 In1.016 -1.00695743 -0.00102992 -0.00070412 0.00000073 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.99488481 -0.00155846 -0.00126522 0.00000197 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.95891752 -0.00019405 -0.00014125 0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.93665344 0.00046368 0.00037366 0.00000017 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.63154567 0.00030901 0.00029432 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.63077986 0.00005881 0.00005200 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.61594114 -0.00014887 -0.00013640 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.60197657 -0.00001149 -0.00001386 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.58288942 0.00014303 0.00014253 0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.58229292 -0.00011256 -0.00012817 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.56803766 -0.00030834 -0.00025783 0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.56110762 -0.00042742 -0.00029220 0.00000012 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.55805183 0.00040154 0.00044481 0.00000018 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.54435364 0.00004169 0.00004030 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.51244871 -0.00051891 -0.00073241 0.00000038 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.50956550 0.00038233 0.00047435 0.00000018 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.18300657 -0.00044198 -0.00033617 0.00000015 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.13441586 0.00063020 0.00045014 0.00000028 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.13424350 -0.00083136 -0.00059506 0.00000049 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.08565401 0.00051207 0.00021563 0.00000011 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.11592920 -0.00104092 -0.00071575 0.00000075 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.10137362 -0.00029781 -0.00020215 0.00000006 VJTIM 2 Mu2.0003 In2.007 In1.017 -1.06640273 -0.00001976 -0.00000895 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.017 -1.04562547 0.00294236 0.00205470 0.00000605 VJTIM 2 Mu2.0005 In2.007 In1.017 -1.04333546 0.00127148 0.00086314 0.00000110 VJTIM 2 Mu2.0006 In2.007 In1.017 -1.03126284 -0.00064341 -0.00049687 0.00000032 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.99529555 -0.00003998 -0.00002645 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.97303148 -0.00111024 -0.00086695 0.00000096 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.66792371 -0.00017849 -0.00017146 0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.66715789 0.00029615 0.00026465 0.00000008 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.65231918 -0.00020585 -0.00013326 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.63835460 -0.00001864 -0.00001886 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61926745 0.00025435 0.00031177 0.00000008 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.61867096 -0.00022537 -0.00024058 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.60441569 -0.00007161 -0.00003149 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.59748565 0.00091959 0.00080953 0.00000074 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.59442986 -0.00081999 -0.00073575 0.00000060 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.58073168 0.00002167 0.00001664 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.54882674 0.00018170 0.00044624 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.54594353 0.00007917 0.00009519 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.21938461 0.00093282 0.00079119 0.00000074 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.17079389 0.00025038 0.00023668 0.00000006 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.17062153 0.00017300 0.00013990 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.12203204 -0.00107685 -0.00058892 0.00000063 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.30288005 -0.00008013 -0.00008416 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.28832447 -0.00000686 -0.00000891 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.25335359 0.00000176 0.00000201 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.23257633 -0.00029889 -0.00026700 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.23028632 -0.00033014 -0.00028978 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.21821370 0.00004943 0.00004391 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.18224641 0.00000065 0.00000047 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 -0.15998233 -0.00005697 -0.00003387 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.14512544 -0.00005265 0.00002323 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.14589125 0.00004156 -0.00001389 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.16072997 0.00000786 -0.00000464 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.17469454 -0.00000884 0.00000814 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.19378169 -0.00054715 0.00046863 -0.00000026 VJTIM 2 Mu2.0014 In2.008 In1.007 0.19437819 -0.00048026 0.00041330 -0.00000020 VJTIM 2 Mu2.0015 In2.008 In1.007 0.20863345 0.00005017 -0.00004485 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.007 0.21556349 -0.00037349 0.00033628 -0.00000013 VJTIM 2 Mu2.0017 In2.008 In1.007 0.21861928 0.00045800 -0.00041321 -0.00000019 VJTIM 2 Mu2.0018 In2.008 In1.007 0.23231747 0.00000141 -0.00000120 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.007 0.26422240 0.00002246 -0.00002463 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.007 0.26710561 -0.00003044 0.00002995 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.31889092 -0.00000715 -0.00000775 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.30433534 -0.00010810 -0.00009433 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.26936446 -0.00000604 -0.00000607 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.24858720 -0.00025262 -0.00022852 0.00000006 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.24629719 0.00014223 0.00011855 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.23422457 0.00003877 0.00003243 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.19825727 0.00000346 0.00000318 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.17599320 -0.00004933 -0.00004327 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.12911457 0.00005847 -0.00004335 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.12988038 0.00008579 -0.00005635 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.008 0.14471910 -0.00004034 0.00003379 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.15868367 0.00000736 -0.00000791 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.17777083 0.00028747 -0.00023365 -0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.008 0.17836732 -0.00043167 0.00034980 -0.00000015 VJTIM 2 Mu2.0015 In2.008 In1.008 0.19262259 0.00002726 -0.00001924 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.008 0.19955262 -0.00033445 0.00028424 -0.00000010 VJTIM 2 Mu2.0017 In2.008 In1.008 0.20260841 -0.00023313 0.00019177 -0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.008 0.21630660 -0.00000556 0.00000637 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.008 0.24821153 -0.00009141 0.00008633 -0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.008 0.25109474 0.00009097 -0.00008073 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.88822068 0.00021965 0.00015646 0.00000003 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.87366510 0.00003258 0.00002678 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.83869421 -0.00000355 -0.00000331 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.81791695 0.00087206 0.00068412 0.00000060 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.81562694 0.00086482 0.00067472 0.00000058 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.80355432 -0.00016808 -0.00013694 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.76758703 -0.00000977 -0.00000849 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.74532296 0.00028420 0.00022720 0.00000006 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.44021519 -0.00021490 -0.00022286 0.00000005 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.43944938 0.00022128 0.00023223 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.42461066 0.00000741 0.00001050 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.41064608 0.00002461 0.00002907 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.39155893 0.00073103 0.00087095 0.00000064 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.39096244 0.00070132 0.00083410 0.00000058 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.37670717 -0.00006083 -0.00007319 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.36977713 0.00092438 0.00102797 0.00000095 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.36672134 -0.00098422 -0.00109223 0.00000107 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.35302316 0.00000118 -0.00000077 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.32111822 -0.00002139 -0.00001497 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.31823502 0.00003134 0.00005097 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.009 0.00832391 0.00026806 -0.00001349 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 0.05691462 -0.00152450 0.00049563 -0.00000076 VJTIM 2 Mu2.0023 In2.008 In1.009 0.05708699 -0.00161768 0.00052777 -0.00000085 VJTIM 2 Mu2.0024 In2.008 In1.009 0.10567648 0.00039131 -0.00023348 -0.00000009 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.92211887 0.00018789 0.00012831 0.00000002 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.90756329 0.00002054 0.00001763 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.87259241 -0.00000631 -0.00000530 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.85181515 0.00013764 0.00011858 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.84952514 0.00015081 0.00012678 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.83745252 -0.00007827 -0.00006580 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.80148523 -0.00000477 -0.00000439 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.77922115 -0.00002150 -0.00003453 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.47411338 0.00008836 0.00006350 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.47334757 -0.00007341 -0.00005196 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.45850885 -0.00001557 -0.00001405 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.44454428 0.00001737 0.00002027 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.42545713 0.00060283 0.00072009 0.00000043 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.42486063 0.00057500 0.00069177 0.00000040 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.41060536 -0.00003920 -0.00005279 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.40367533 0.00020863 0.00021651 0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40061954 -0.00026212 -0.00027427 0.00000007 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.38692135 -0.00000096 -0.00000184 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.35501642 -0.00004788 -0.00005468 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.35213321 -0.00000199 -0.00000005 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.02557428 -0.00073839 -0.00009787 0.00000007 VJTIM 2 Mu2.0022 In2.008 In1.010 0.02301643 -0.00142308 0.00018930 -0.00000027 VJTIM 2 Mu2.0023 In2.008 In1.010 0.02318879 -0.00147743 0.00019786 -0.00000029 VJTIM 2 Mu2.0024 In2.008 In1.010 0.07177829 0.00036112 -0.00014799 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.94142303 0.00002046 0.00001358 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.92686745 0.00057922 0.00035896 0.00000021 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.89189656 0.00006131 0.00004296 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.87111930 0.00065467 0.00047988 0.00000031 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.86882930 -0.00044963 -0.00031253 0.00000014 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.85675667 -0.00014580 -0.00009310 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.82078938 -0.00003876 -0.00002975 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.79852531 0.00022769 0.00019727 0.00000004 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.49341754 -0.00013023 -0.00015132 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.49265173 -0.00011637 -0.00014767 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.47781301 0.00067688 0.00064431 0.00000044 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.46384843 -0.00005098 -0.00006557 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.44476128 -0.00064949 -0.00076888 0.00000050 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.44416479 0.00081436 0.00095414 0.00000078 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.42990952 0.00004364 0.00003347 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.42297948 0.00069440 0.00073005 0.00000051 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.41992369 0.00063078 0.00066823 0.00000042 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.40622551 0.00002306 0.00002970 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.37432058 0.00017483 0.00020292 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.37143737 -0.00016579 -0.00019756 0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.04487844 -0.00001367 -0.00000562 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 0.00371227 -0.00167234 0.00003595 -0.00000006 VJTIM 2 Mu2.0023 In2.008 In1.011 0.00388464 0.00125467 -0.00002826 -0.00000004 VJTIM 2 Mu2.0024 In2.008 In1.011 0.05247413 0.00043464 -0.00013462 -0.00000006 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.98108655 0.00001822 0.00001376 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.96653097 0.00020365 0.00011708 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.93156008 0.00001448 0.00000936 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.91078282 0.00006330 0.00006688 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.90849281 -0.00022636 -0.00018634 0.00000004 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.89642019 -0.00001162 -0.00000824 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.86045290 -0.00000432 -0.00000005 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.83818882 -0.00038142 -0.00031587 0.00000012 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.53308105 -0.00013550 -0.00009265 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.53231524 -0.00017258 -0.00013397 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.51747652 0.00023979 0.00019728 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.50351195 -0.00000596 -0.00000674 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.48442480 -0.00011722 -0.00011878 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48382830 0.00017428 0.00018789 0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.46957304 0.00005494 0.00003704 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.46264300 0.00008169 0.00009514 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.45958721 0.00019242 0.00019357 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.44588902 0.00000819 0.00000825 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41398409 0.00004828 0.00005492 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.41110088 -0.00010827 -0.00007707 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.08454196 -0.00009320 -0.00003827 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.03595124 -0.00031775 -0.00006560 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.03577888 0.00016351 0.00003408 0.00000001 VJTIM 2 Mu2.0024 In2.008 In1.012 0.01281061 0.00007752 -0.00000590 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.03102534 0.00040019 0.00021407 0.00000009 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.01646976 -0.00001559 -0.00000702 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.98149888 -0.00001960 -0.00001331 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.96072162 -0.00155185 -0.00108676 0.00000169 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.95843161 -0.00157791 -0.00110117 0.00000174 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.94635899 0.00007977 0.00005452 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.91039169 -0.00000315 -0.00000302 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.88812762 -0.00043048 -0.00027710 0.00000012 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.58301985 0.00024558 0.00031295 0.00000008 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.58225404 -0.00020210 -0.00027870 0.00000006 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.56741532 -0.00006714 -0.00006798 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.55345075 0.00000634 0.00000605 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.53436359 0.00033144 0.00039060 0.00000013 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.53376710 0.00024488 0.00030198 0.00000007 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.51951183 0.00001134 -0.00000338 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51258180 -0.00177802 -0.00188282 0.00000335 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.50952601 0.00188727 0.00199243 0.00000376 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.49582782 -0.00000335 -0.00000161 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.46392289 -0.00029556 -0.00033251 0.00000010 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.46103968 -0.00029706 -0.00033451 0.00000010 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.13448075 -0.00209259 -0.00139360 0.00000292 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.08589004 -0.00092298 -0.00043986 0.00000041 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.08571768 -0.00104804 -0.00049702 0.00000052 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.03712818 0.00021457 0.00004351 0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.06647421 0.00000988 0.00000380 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.05191863 0.00057828 0.00036078 0.00000021 VJTIM 2 Mu2.0003 In2.008 In1.014 -1.01694774 0.00001990 0.00001285 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.99617048 -0.00106907 -0.00071576 0.00000077 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.99388047 0.00073096 0.00047098 0.00000034 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.98180785 -0.00002046 0.00000114 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.94584056 -0.00002365 -0.00001409 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.92357648 -0.00029179 -0.00023012 0.00000007 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.61846871 -0.00037706 -0.00036897 0.00000014 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.61770290 -0.00044971 -0.00043140 0.00000019 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.60286418 0.00069039 0.00061828 0.00000043 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.58889961 0.00004463 0.00003163 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.56981246 -0.00039045 -0.00043507 0.00000017 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.56921596 0.00036153 0.00040633 0.00000015 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.55496070 0.00007555 0.00006527 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54803066 -0.00099409 -0.00098599 0.00000098 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.54497487 -0.00087758 -0.00089792 0.00000079 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.53127668 -0.00000411 -0.00000131 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.49937175 -0.00007913 -0.00006828 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.49648854 0.00008851 0.00011791 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.16992962 -0.00036605 -0.00028243 0.00000010 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.12133890 -0.00104269 -0.00069141 0.00000072 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.12116654 0.00060235 0.00039964 0.00000024 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.07257705 0.00024301 0.00010132 0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.08145757 0.00005574 0.00003293 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.06690200 0.00039147 0.00025888 0.00000010 VJTIM 2 Mu2.0003 In2.008 In1.015 -1.03193111 0.00000790 0.00000226 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.015 -1.01115385 -0.00098609 -0.00063684 0.00000063 VJTIM 2 Mu2.0005 In2.008 In1.015 -1.00886384 0.00081385 0.00051916 0.00000042 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.99679122 0.00000988 0.00001476 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.96082393 -0.00001504 -0.00000883 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.93855985 -0.00020214 -0.00015467 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.63345208 -0.00018157 -0.00020513 0.00000004 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.63268627 -0.00028987 -0.00031789 0.00000009 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61784755 0.00046990 0.00040246 0.00000019 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.60388298 0.00004774 0.00005165 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.58479583 -0.00016728 -0.00019527 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.58419933 0.00021027 0.00026730 0.00000006 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56994407 0.00006074 0.00004612 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.56301403 -0.00117470 -0.00117875 0.00000138 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.55995824 -0.00095839 -0.00095299 0.00000091 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.54626005 -0.00000523 -0.00000672 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.51435512 -0.00015126 -0.00015638 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.51147191 0.00013388 0.00014697 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.18491298 -0.00022544 -0.00018139 0.00000004 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.13632227 -0.00032495 -0.00025716 0.00000008 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.13614991 0.00035068 0.00025304 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.08756042 -0.00009115 -0.00003734 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.13622964 0.00026205 0.00014515 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.12167406 -0.00003339 -0.00002242 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -1.08670318 -0.00000940 -0.00000699 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.016 -1.06592592 -0.00055413 -0.00037596 0.00000021 VJTIM 2 Mu2.0005 In2.008 In1.016 -1.06363591 -0.00080107 -0.00052636 0.00000042 VJTIM 2 Mu2.0006 In2.008 In1.016 -1.05156328 -0.00003266 -0.00002810 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.016 -1.01559599 -0.00000702 -0.00000499 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.99333192 -0.00016648 -0.00009504 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.68822415 0.00030843 0.00025042 0.00000008 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.68745834 -0.00014488 -0.00013652 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.67261962 -0.00008603 -0.00008559 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.65865505 -0.00000217 0.00000004 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.63956789 0.00041721 0.00046969 0.00000020 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.63897140 0.00046843 0.00052341 0.00000025 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.62471613 -0.00001233 -0.00004128 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.61778610 -0.00063998 -0.00064530 0.00000041 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.61473031 0.00097633 0.00096898 0.00000095 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.60103212 -0.00000109 -0.00000184 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.56912719 -0.00015190 -0.00017617 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.56624398 -0.00020183 -0.00021854 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.23968505 -0.00151688 -0.00141123 0.00000214 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.19109434 -0.00122870 -0.00111745 0.00000137 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.19092198 -0.00098293 -0.00090775 0.00000089 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.14233248 0.00026760 0.00019925 0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.17260767 0.00010929 0.00006215 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.15805210 0.00014833 0.00010655 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.017 -1.12308121 -0.00000465 -0.00000159 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.017 -1.10230395 -0.00036938 -0.00022490 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.017 -1.10001394 0.00009152 0.00004424 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.017 -1.08794132 -0.00002147 -0.00001272 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.017 -1.05197403 -0.00000659 -0.00000427 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -1.02970995 -0.00012424 -0.00008330 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.72460218 -0.00009145 -0.00004467 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.72383637 -0.00025385 -0.00018657 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.70899765 0.00014386 0.00013250 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.69503308 0.00002696 0.00002017 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.67594593 0.00021440 0.00022132 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.67534943 0.00007421 0.00010004 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.66109417 0.00006138 0.00004730 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.65416413 -0.00052391 -0.00050255 0.00000026 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.65110834 -0.00010631 -0.00008870 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.63741015 -0.00001217 -0.00000789 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.60550522 -0.00011550 -0.00010087 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.60262201 0.00001881 0.00001793 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.27606309 -0.00044735 -0.00044042 0.00000020 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.22747237 -0.00015775 -0.00018199 0.00000003 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.22730001 -0.00063874 -0.00062156 0.00000040 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.17871052 0.00046028 0.00037895 0.00000017 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.32051534 -0.00000533 -0.00000567 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.30595976 0.00017934 0.00017505 0.00000003 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.27098887 0.00001511 0.00001733 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.25021161 0.00006645 0.00005866 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.24792160 -0.00009612 -0.00009048 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.23584898 0.00025039 0.00023506 0.00000006 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.19988169 0.00001516 0.00001556 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.17761761 0.00003929 0.00003626 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.12749016 -0.00003200 0.00002014 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.12825597 -0.00002514 0.00001390 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.14309469 0.00000360 0.00000600 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.15705926 0.00000016 -0.00000434 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.17614641 -0.00010541 0.00008198 -0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.007 0.17674291 0.00012470 -0.00009787 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.007 0.19099817 0.00024593 -0.00020990 -0.00000005 VJTIM 2 Mu2.0016 In2.009 In1.007 0.19792821 0.00018698 -0.00015489 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.007 0.20098400 0.00017254 -0.00014229 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.007 0.21468219 0.00001220 -0.00001586 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.007 0.24658712 0.00020399 -0.00021336 -0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.007 0.24947033 -0.00022117 0.00022626 -0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.33652620 0.00003748 0.00003686 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.32197063 -0.00001049 -0.00001977 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.28699974 0.00000336 0.00000348 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.26622248 0.00000191 -0.00001059 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.26393247 0.00046816 0.00049961 0.00000023 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.25185985 0.00009746 0.00008264 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.21589256 0.00000898 0.00000821 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.19362848 -0.00028604 -0.00028351 0.00000008 VJTIM 2 Mu2.0009 In2.009 In1.008 0.11147929 0.00009119 -0.00005844 -0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.008 0.11224510 -0.00005304 0.00003586 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.12708382 -0.00000373 -0.00000847 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.14104839 0.00001241 -0.00001322 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.16013554 0.00011455 -0.00008050 -0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.008 0.16073204 0.00003828 -0.00002438 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.008 0.17498730 0.00009330 -0.00005499 -0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.008 0.18191734 0.00016346 -0.00013086 -0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.008 0.18497313 -0.00007972 0.00005789 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.008 0.19867132 0.00001341 -0.00000849 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.008 0.23057625 -0.00001691 0.00003074 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.23345946 0.00004376 -0.00000443 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.90585596 0.00003951 0.00003027 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.89130038 -0.00081950 -0.00058186 0.00000048 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.85632949 -0.00008950 -0.00007851 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.83555224 -0.00021353 -0.00016979 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.83326223 0.00022366 0.00018159 0.00000004 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.82118960 -0.00097055 -0.00076269 0.00000074 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.78522231 -0.00008995 -0.00008500 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.76295824 -0.00012264 -0.00010666 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.45785047 0.00006517 0.00004947 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.45708466 0.00004806 0.00003144 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.44224594 -0.00007092 -0.00004362 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.42828137 0.00003084 0.00001662 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.40919421 0.00016704 0.00019608 0.00000003 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.40859772 -0.00022305 -0.00025810 0.00000006 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.39434245 -0.00021234 -0.00026025 0.00000006 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.38741241 -0.00041785 -0.00044440 0.00000019 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.38435662 -0.00035627 -0.00036568 0.00000013 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.37065844 0.00005027 0.00001630 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.33875351 -0.00026031 -0.00031278 0.00000008 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.33587030 0.00024261 0.00031269 0.00000008 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.00931137 -0.00001557 -0.00000062 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 0.03927934 0.00074537 -0.00014888 -0.00000011 VJTIM 2 Mu2.0023 In2.009 In1.009 0.03945170 -0.00067706 0.00013405 -0.00000009 VJTIM 2 Mu2.0024 In2.009 In1.009 0.08804120 -0.00011214 0.00006724 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.93975416 0.00002030 0.00001520 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.92519858 -0.00045118 -0.00033466 0.00000015 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.89022769 -0.00005424 -0.00004796 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.86945043 -0.00002055 -0.00001362 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.86716042 -0.00007066 -0.00006240 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.85508780 -0.00060003 -0.00048812 0.00000029 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.81912051 -0.00005661 -0.00005232 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.79685643 0.00008047 0.00006603 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.49174866 0.00007136 0.00007831 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.49098285 0.00008431 0.00008658 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.47614413 -0.00017229 -0.00015054 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.46217956 -0.00001856 -0.00002536 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.44309241 0.00013253 0.00014991 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44249591 -0.00017014 -0.00019673 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.42824065 0.00002312 -0.00007720 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.42131061 -0.00017951 -0.00018638 0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.41825482 -0.00017743 -0.00018489 0.00000003 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.40455663 -0.00002219 -0.00004313 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37265170 -0.00020658 -0.00025649 0.00000005 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36976849 0.00022592 0.00026218 0.00000006 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.04320957 0.00006437 0.00001515 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.010 0.00538115 0.00049204 -0.00001387 -0.00000001 VJTIM 2 Mu2.0023 In2.009 In1.010 0.00555351 -0.00051701 0.00001515 -0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.010 0.05414300 -0.00015876 0.00005162 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.95905831 -0.00052126 -0.00036882 0.00000019 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.94450273 0.00018145 0.00013505 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.90953185 -0.00000725 -0.00000522 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.88875459 0.00035442 0.00029905 0.00000011 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.88646458 -0.00231276 -0.00183094 0.00000423 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.87439196 -0.00042009 -0.00030877 0.00000013 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.83842466 -0.00006660 -0.00005226 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.81616059 0.00166068 0.00141467 0.00000235 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.51105282 0.00008534 0.00003641 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.51028701 -0.00005043 -0.00000304 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.49544829 0.00020735 0.00014898 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.48148372 -0.00006170 -0.00006676 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.46239656 -0.00018523 -0.00018980 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.46180007 -0.00017968 -0.00013518 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.44754480 0.00005300 0.00004423 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44061477 -0.00026008 -0.00026869 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43755898 0.00035078 0.00023430 0.00000008 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42386079 -0.00006804 -0.00005252 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.39195586 0.00016889 0.00023744 0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.38907265 0.00034830 0.00006405 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.06251372 -0.00010879 -0.00001887 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.01392301 0.00133699 0.00009524 0.00000013 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.01375065 0.00254351 0.00020618 0.00000052 VJTIM 2 Mu2.0024 In2.009 In1.011 0.03483885 0.00591271 -0.00121716 -0.00000720 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.99872183 -0.00048554 -0.00034585 0.00000017 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.98416625 -0.00006737 -0.00006613 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.94919536 0.00002896 0.00002270 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.92841810 0.00030373 0.00026101 0.00000008 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.92612809 0.00313271 0.00247430 0.00000775 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.91405547 -0.00001196 0.00000917 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.87808818 0.00003189 0.00002952 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.85582411 -0.00301916 -0.00244484 0.00000738 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.55071634 -0.00000251 -0.00003690 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.54995053 -0.00000358 0.00003707 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.53511181 0.00006840 0.00003698 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.52114723 -0.00001286 -0.00001018 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.50206008 -0.00004295 -0.00003173 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.50146359 -0.00005405 0.00000891 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.48720832 -0.00000623 -0.00001525 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.48027828 -0.00004036 -0.00003684 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.47722249 -0.00001183 0.00013223 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.46352431 -0.00002058 -0.00002054 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.43161937 0.00005467 0.00007035 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.42873616 -0.00080902 -0.00019749 0.00000016 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.10217724 0.00010534 0.00003925 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.05358653 0.00023449 0.00009432 0.00000002 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.05341416 0.00039341 0.00011996 0.00000005 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.00482467 0.00089306 0.00002526 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.04866062 0.00000747 0.00000615 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.03410505 -0.00043363 -0.00033672 0.00000015 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.99913416 -0.00005263 -0.00003482 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.97835690 0.00052357 0.00035085 0.00000018 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.97606689 -0.00057162 -0.00039359 0.00000022 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.96399427 -0.00021696 -0.00017617 0.00000004 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.92802698 -0.00003110 -0.00001636 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.90576290 0.00013568 0.00010662 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.60065513 0.00021582 0.00017978 0.00000004 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.59988932 0.00025081 0.00021082 0.00000005 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.58505060 -0.00041572 -0.00033249 0.00000014 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.57108603 -0.00009816 -0.00008324 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.55199888 0.00007655 0.00007513 0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.55140238 -0.00006154 -0.00007241 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53714712 0.00046030 0.00029646 0.00000014 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53021708 0.00069281 0.00066939 0.00000046 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.52716129 0.00059047 0.00055115 0.00000033 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.51346310 -0.00015793 -0.00013834 0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.48155817 -0.00023153 -0.00028333 0.00000007 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.47867496 0.00022801 0.00024770 0.00000006 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.15211604 0.00014819 0.00010017 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.10352532 0.00001023 0.00004173 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.10335296 -0.00017875 -0.00012792 0.00000002 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.05476347 -0.00023772 -0.00006759 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.08410949 0.00053721 0.00037891 0.00000020 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.06955391 0.00017392 0.00011158 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.014 -1.03458302 0.00003135 0.00002307 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.014 -1.01380576 -0.00080639 -0.00059475 0.00000048 VJTIM 2 Mu2.0005 In2.009 In1.014 -1.01151575 0.00274136 0.00200205 0.00000549 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.99944313 0.00008379 0.00009359 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.96347584 0.00002377 0.00002592 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.94121177 -0.00209149 -0.00162984 0.00000341 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.63610400 0.00032121 0.00037471 0.00000012 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.63533819 -0.00018985 -0.00019012 0.00000004 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.62049947 0.00029047 0.00023470 0.00000007 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.60653489 0.00001586 0.00000396 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.58744774 -0.00015469 -0.00011196 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.58685125 -0.00010839 -0.00025910 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.57259598 -0.00004306 -0.00004962 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56566594 0.00029631 0.00039937 0.00000012 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.56261015 -0.00049067 -0.00035403 0.00000017 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.54891197 -0.00001239 -0.00001618 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.51700703 -0.00001641 0.00005459 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.51412383 0.00026804 0.00075233 0.00000020 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.18756490 0.00129280 0.00110517 0.00000143 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.13897419 -0.00505480 -0.00348500 0.00001762 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.13880182 0.00152357 0.00108152 0.00000165 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.09021233 0.00392658 0.00194129 0.00000762 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.09909286 -0.00105771 -0.00073450 0.00000078 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.08453728 -0.00009584 -0.00007620 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.015 -1.04956639 0.00001763 0.00001101 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.015 -1.02878913 0.00177090 0.00120972 0.00000214 VJTIM 2 Mu2.0005 In2.009 In1.015 -1.02649912 0.00236506 0.00166531 0.00000394 VJTIM 2 Mu2.0006 In2.009 In1.015 -1.01442650 -0.00009572 -0.00006609 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.97845921 0.00000664 0.00000997 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.95619514 -0.00106305 -0.00084132 0.00000089 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.65108737 -0.00027262 -0.00024788 0.00000007 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.65032155 0.00030732 0.00029688 0.00000009 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.63548283 0.00009614 0.00005612 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.62151826 0.00000112 0.00000719 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.60243111 -0.00013215 -0.00014567 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.60183461 0.00020450 0.00027248 0.00000006 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58757935 -0.00000315 -0.00006720 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.58064931 0.00096164 0.00088433 0.00000085 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.57759352 -0.00090989 -0.00078794 0.00000072 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.56389533 -0.00000619 -0.00001271 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.53199040 -0.00009086 -0.00011681 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.52910719 0.00038307 0.00065951 0.00000025 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.20254827 0.00084688 0.00068155 0.00000058 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.15395755 0.00107742 0.00082172 0.00000089 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.15378519 -0.00013543 -0.00009494 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.10519570 -0.00151449 -0.00076072 0.00000115 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.15386492 0.00034496 0.00023425 0.00000008 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.13930935 -0.00068452 -0.00050052 0.00000034 VJTIM 2 Mu2.0003 In2.009 In1.016 -1.10433846 -0.00008327 -0.00005693 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -1.08356120 -0.00026282 -0.00018342 0.00000005 VJTIM 2 Mu2.0005 In2.009 In1.016 -1.08127119 -0.00066006 -0.00043678 0.00000029 VJTIM 2 Mu2.0006 In2.009 In1.016 -1.06919857 -0.00063170 -0.00047740 0.00000030 VJTIM 2 Mu2.0007 In2.009 In1.016 -1.03323128 -0.00007122 -0.00004988 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.016 -1.01096720 0.00020014 0.00015063 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.70585943 0.00027451 0.00022069 0.00000006 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.70509362 0.00008390 0.00004850 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.69025490 -0.00036148 -0.00021714 0.00000008 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.67629033 -0.00008278 -0.00006781 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.65720318 0.00006179 0.00003562 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.65660668 -0.00016415 -0.00022270 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.64235142 0.00061090 0.00020682 0.00000013 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.63542138 0.00003884 0.00007546 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.63236559 0.00035454 0.00031265 0.00000011 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.61866740 -0.00009817 -0.00010117 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.58676247 -0.00023276 -0.00030966 0.00000007 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.58387926 0.00021060 0.00020705 0.00000004 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.25732033 -0.00009212 -0.00005013 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.20872962 -0.00065734 -0.00052906 0.00000035 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.20855726 -0.00054091 -0.00057249 0.00000031 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.15996777 -0.00202588 -0.00150842 0.00000306 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.19024296 -0.00085108 -0.00056545 0.00000048 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.17568738 -0.00023130 -0.00016050 0.00000004 VJTIM 2 Mu2.0003 In2.009 In1.017 -1.14071649 -0.00001440 -0.00000741 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.017 -1.11993923 0.00126991 0.00083636 0.00000106 VJTIM 2 Mu2.0005 In2.009 In1.017 -1.11764922 0.00092847 0.00061591 0.00000057 VJTIM 2 Mu2.0006 In2.009 In1.017 -1.10557660 -0.00024568 -0.00017489 0.00000004 VJTIM 2 Mu2.0007 In2.009 In1.017 -1.06960931 -0.00001348 -0.00000703 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -1.04734524 -0.00045400 -0.00033552 0.00000015 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.74223747 -0.00016168 -0.00013798 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.74147166 0.00030693 0.00025101 0.00000008 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.72663294 -0.00014369 -0.00009880 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.71266836 -0.00004687 -0.00003197 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.69358121 0.00012960 0.00021367 0.00000003 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.69298472 0.00005441 0.00015111 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.67872945 0.00035341 0.00021291 0.00000008 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.67179941 0.00045769 0.00037218 0.00000017 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.66874362 -0.00032460 -0.00024334 0.00000008 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.65504544 -0.00010395 -0.00007442 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.62314050 -0.00003970 0.00005450 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.62025729 0.00010680 0.00021274 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.29369837 0.00063713 0.00053927 0.00000034 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.24510766 0.00090944 0.00093830 0.00000085 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.24493529 0.00105319 0.00102502 0.00000108 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.19634580 0.00479502 0.00402365 0.00001929 ATVX 1 Mu1.0001 Se1.024 -0.46283960 -0.00000328 -0.00000665 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.44128737 0.00000745 0.00001111 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.43511948 0.00000220 0.00000304 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.42372363 -0.00000828 -0.00001164 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.41814630 0.00002381 0.00003319 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.41043178 0.00000004 0.00000056 0.00000000 ATVX 1 Mu1.0007 Se1.024 -0.38726709 -0.00000393 -0.00000535 0.00000000 ATVX 1 Mu1.0008 Se1.024 -0.36611766 -0.00000081 -0.00000115 0.00000000 ATVX 1 Mu1.0009 Se1.024 -0.34615051 -0.00000092 -0.00000141 0.00000000 ATVX 1 Mu1.0010 Se1.024 -0.27130568 0.00000375 0.00000398 0.00000000 ATVX 1 Mu1.0011 Se1.024 -0.24954241 0.00000192 0.00000201 0.00000000 ATVX 1 Mu1.0012 Se1.024 -0.18586978 0.00000240 0.00000206 0.00000000 ATVX 1 Mu1.0013 Se1.024 -0.15825182 0.00001224 0.00001101 0.00000000 ATVX 1 Mu1.0014 Se1.024 -0.15441206 -0.00001184 -0.00000949 0.00000000 ATVX 1 Mu1.0015 Se1.024 -0.14818432 -0.00000405 -0.00000349 0.00000000 ATVX 1 Mu1.0016 Se1.024 -0.13911616 0.00000577 0.00000529 0.00000000 ATVX 1 Mu1.0017 Se1.024 -0.13436042 0.00001983 0.00001562 0.00000000 ATVX 1 Mu1.0018 Se1.024 -0.12976976 -0.00001036 -0.00000735 0.00000000 ATVX 1 Mu1.0019 Se1.024 -0.12423535 -0.00000956 -0.00000761 0.00000000 ATVX 1 Mu1.0020 Se1.024 -0.11995635 -0.00007440 -0.00005330 0.00000000 ATVX 1 Mu1.0021 Se1.024 -0.11753884 -0.00015581 -0.00011282 0.00000002 ATVX 1 Mu1.0022 Se1.024 -0.11475212 -0.00020462 -0.00014347 0.00000003 ATVX 1 Mu1.0023 Se1.024 -0.10977610 0.00001384 0.00000773 0.00000000 ATVX 1 Mu1.0024 Se1.024 -0.10501031 -0.00003006 -0.00002036 0.00000000 ATVX 1 Mu1.0025 Se1.024 -0.10232816 -0.00001078 -0.00000741 0.00000000 ATVX 1 Mu1.0026 Se1.024 -0.09716786 -0.00000472 -0.00000306 0.00000000 ATVX 1 Mu1.0027 Se1.024 -0.08923903 -0.00000036 -0.00000026 0.00000000 ATVX 1 Mu1.0028 Se1.024 -0.08673641 -0.00000541 -0.00000350 0.00000000 ATVX 1 Mu1.0029 Se1.024 -0.07769389 -0.00000207 -0.00000118 0.00000000 ATVX 1 Mu1.0030 Se1.024 -0.07555400 0.00000116 0.00000055 0.00000000 ATVX 1 Mu1.0031 Se1.024 -0.06959206 0.00000469 0.00000202 0.00000000 ATVX 1 Mu1.0032 Se1.024 -0.06878671 -0.00000112 -0.00000030 0.00000000 ATVX 1 Mu1.0033 Se1.024 -0.06810046 -0.00000288 -0.00000144 0.00000000 ATVX 1 Mu1.0034 Se1.024 -0.05579978 0.00000066 0.00000036 0.00000000 ATVX 1 Mu1.0035 Se1.024 -0.05398691 0.00000580 0.00000192 0.00000000 ATVX 1 Mu1.0036 Se1.024 -0.05230464 0.00000289 0.00000062 0.00000000 ATVX 1 Mu1.0037 Se1.024 -0.04930683 -0.00000609 -0.00000194 0.00000000 ATVX 1 Mu1.0038 Se1.024 -0.03936020 -0.00000410 -0.00000102 0.00000000 ATVX 1 Mu1.0039 Se1.024 -0.03158911 -0.00000080 -0.00000027 0.00000000 ATVX 1 Mu1.0040 Se1.024 -0.03147257 0.00000302 0.00000087 0.00000000 ATVX 1 Mu1.0041 Se1.024 -0.03016385 -0.00000668 -0.00000160 0.00000000 ATVX 1 Mu1.0042 Se1.024 -0.03011007 -0.00000041 -0.00000014 0.00000000 ATVX 1 Mu1.0043 Se1.024 -0.02939904 -0.00000043 -0.00000011 0.00000000 ATVX 1 Mu1.0044 Se1.024 -0.02707762 0.00000271 0.00000048 0.00000000 ATVX 1 Mu1.0045 Se1.024 -0.02251426 -0.00000054 -0.00000017 0.00000000 ATVX 1 Mu1.0046 Se1.024 -0.01967152 0.00001135 0.00000145 0.00000000 ATVX 1 Mu1.0047 Se1.024 -0.01770986 -0.00004436 -0.00000536 0.00000000 ATVX 1 Mu1.0048 Se1.024 -0.01728186 0.00000258 0.00000022 0.00000000 ATVX 1 Mu1.0049 Se1.024 -0.01556833 0.00000343 0.00000051 0.00000000 ATVX 1 Mu1.0050 Se1.024 -0.01535319 0.00001107 0.00000115 0.00000000 ATVX 1 Mu1.0051 Se1.024 -0.01453538 0.00001447 0.00000143 0.00000000 ATVX 1 Mu1.0052 Se1.024 -0.01187513 -0.00000449 -0.00000029 0.00000000 ATVX 1 Mu1.0053 Se1.024 0.00174317 -0.00001019 0.00000012 0.00000000 ATVX 1 Mu1.0054 Se1.024 0.00774262 -0.00000949 0.00000048 0.00000000 ATVX 1 Mu1.0055 Se1.024 0.01270643 -0.00000015 0.00000012 0.00000000 ATVX 1 Mu1.0056 Se1.024 0.01679995 0.00000068 -0.00000007 0.00000000 ATVX 1 Mu1.0057 Se1.024 0.01741693 0.00000092 -0.00000007 0.00000000 ATVX 1 Mu1.0058 Se1.024 0.01910736 0.00002368 -0.00000340 0.00000000 ATVX 1 Mu1.0059 Se1.024 0.01995119 0.00001424 -0.00000215 0.00000000 ATVX 1 Mu1.0060 Se1.024 0.02053715 -0.00001019 0.00000157 0.00000000 ATVX 1 Mu1.0061 Se1.024 0.02116338 0.00001179 -0.00000215 0.00000000 ATVX 1 Mu1.0062 Se1.024 0.02144837 0.00004054 -0.00000683 0.00000000 ATVX 1 Mu1.0063 Se1.024 0.02278937 -0.00000254 0.00000079 0.00000000 ATVX 1 Mu1.0064 Se1.024 0.02700449 0.00002512 -0.00000446 0.00000000 ATVX 1 Mu1.0065 Se1.024 0.02978847 -0.00000765 0.00000146 0.00000000 ATVX 1 Mu1.0066 Se1.024 0.03058683 -0.00003948 0.00000802 0.00000000 ATVX 1 Mu1.0067 Se1.024 0.03079909 -0.00000180 -0.00000010 0.00000000 ATVX 1 Mu1.0068 Se1.024 0.03355310 -0.00000391 0.00000003 0.00000000 ATVX 1 Mu1.0069 Se1.024 0.03660670 0.00000036 0.00000010 0.00000000 ATVX 1 Mu1.0070 Se1.024 0.03999688 0.00000537 -0.00000063 0.00000000 ATVX 1 Mu1.0071 Se1.024 0.04045850 -0.00000935 0.00000510 0.00000000 ATVX 1 Mu1.0072 Se1.024 0.04174111 -0.00002388 0.00001250 0.00000000 ATVX 1 Mu1.0073 Se1.024 0.04324217 -0.00000387 -0.00000093 0.00000000 ATVX 1 Mu1.0074 Se1.024 0.04439361 -0.00002037 0.00001103 0.00000000 ATVX 1 Mu1.0075 Se1.024 0.05105439 -0.00000310 0.00000102 0.00000000 ATVX 1 Mu1.0076 Se1.024 0.05453364 0.00000069 -0.00000056 0.00000000 ATVX 1 Mu1.0077 Se1.024 0.05646508 -0.00000471 0.00000242 0.00000000 ATVX 1 Mu1.0078 Se1.024 0.06352263 -0.00000060 0.00000039 0.00000000 ATVX 1 Mu1.0079 Se1.024 0.06466081 -0.00000176 0.00000086 0.00000000 ATVX 1 Mu1.0080 Se1.024 0.06850694 -0.00000479 0.00000245 0.00000000 ATVX 1 Mu1.0081 Se1.024 0.06931058 0.00000740 -0.00000375 0.00000000 ATVX 1 Mu1.0082 Se1.024 0.07009961 0.00000100 -0.00000013 0.00000000 ATVX 1 Mu1.0083 Se1.024 0.07385631 -0.00000179 0.00000077 0.00000000 ATVX 1 Mu1.0084 Se1.024 0.08403264 -0.00000915 0.00000685 0.00000000 ATVX 1 Mu1.0085 Se1.024 0.08788679 -0.00004385 0.00002756 0.00000000 ATVX 1 Mu1.0086 Se1.024 0.08865037 -0.00008474 0.00006544 -0.00000001 ATVX 1 Mu1.0087 Se1.024 0.09073431 0.00002489 -0.00001771 0.00000000 ATVX 1 Mu1.0088 Se1.024 0.09199876 0.00001651 -0.00001046 0.00000000 ATVX 1 Mu1.0089 Se1.024 0.09215688 -0.00004634 0.00003715 0.00000000 ATVX 1 Mu1.0090 Se1.024 0.09476222 -0.00001215 0.00000939 0.00000000 ATVX 1 Mu1.0091 Se1.024 0.10139768 -0.00000079 0.00000079 0.00000000 ATVX 1 Mu1.0092 Se1.024 0.11451990 -0.00000234 0.00000227 0.00000000 ATVX 1 Mu1.0093 Se1.024 0.11567776 -0.00000038 0.00000046 0.00000000 ATVX 1 Mu1.0094 Se1.024 0.11600075 0.00000042 -0.00000046 0.00000000 ATVX 1 Mu1.0095 Se1.024 0.11658155 -0.00000210 0.00000185 0.00000000 ATVX 1 Mu1.0096 Se1.024 0.11719313 0.00000182 -0.00000195 0.00000000 ATVX 1 Mu1.0097 Se1.024 0.12496056 -0.00000610 0.00000424 0.00000000 ATVX 1 Mu1.0098 Se1.024 0.12712304 -0.00000554 0.00000641 0.00000000 ATVX 1 Mu1.0099 Se1.024 0.12788639 -0.00000006 0.00000187 0.00000000 ATVX 1 Mu1.0100 Se1.024 0.13263823 0.00001347 -0.00001093 0.00000000 ATVX 1 Mu1.0101 Se1.024 0.13852567 -0.00001444 0.00001275 0.00000000 ATVX 1 Mu1.0102 Se1.024 0.14034745 -0.00001897 0.00001616 0.00000000 ATVX 1 Mu1.0103 Se1.024 0.15150048 -0.00000077 0.00000003 0.00000000 ATVX 1 Mu1.0104 Se1.024 0.16347742 -0.00000287 0.00000188 0.00000000 ATVX 1 Mu1.0105 Se1.024 0.16815030 0.00000586 -0.00000487 0.00000000 ATVX 1 Mu1.0106 Se1.024 0.17455799 -0.00000261 0.00000210 0.00000000 ATVX 1 Mu1.0107 Se1.024 0.18420068 -0.00000561 0.00000681 0.00000000 ATVX 1 Mu1.0108 Se1.024 0.18901158 0.00000605 -0.00000471 0.00000000 ATVX 1 Mu1.0109 Se1.024 0.19011014 -0.00000569 0.00000729 0.00000000 ATVX 1 Mu1.0110 Se1.024 0.19273091 0.00000623 -0.00000919 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Mu1.0004 Se1.027 In1.015 In1.012 0.28968526 -0.00000234 0.00000415 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.012 0.23100910 -0.00019891 0.00027905 -0.00000006 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.012 0.24560759 -0.00003979 0.00004920 0.00000000 VJAIP 1 Mu1.0003 Se1.028 In1.015 In1.012 0.26122649 -0.00000354 0.00000615 0.00000000 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.012 0.23537895 0.00031014 -0.00039547 -0.00000012 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.012 0.24997744 -0.00036224 0.00046017 -0.00000017 VJAIP 1 Mu1.0003 Se1.029 In1.015 In1.012 0.26559634 -0.00001999 0.00003008 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In1.015 In1.012 0.25444773 -0.00015435 0.00016241 -0.00000003 VJAIP 1 Mu1.0002 Se1.030 In1.015 In1.012 0.26904622 -0.00015324 0.00023711 -0.00000004 VJAIP 1 Mu1.0003 Se1.030 In1.015 In1.012 0.28466512 -0.00003332 0.00004494 0.00000000 VJAIP 1 Mu1.0001 Se1.031 In1.015 In1.012 0.25837051 0.00027467 -0.00037814 -0.00000010 VJAIP 1 Mu1.0002 Se1.031 In1.015 In1.012 0.27296900 0.00000450 -0.00000689 0.00000000 VJAIP 1 Mu1.0003 Se1.031 In1.015 In1.012 0.28858790 0.00000921 -0.00000891 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In1.015 In1.012 0.28726896 0.00007417 -0.00011414 -0.00000001 VJAIP 1 Mu1.0001 Se1.033 In1.015 In1.012 0.28922977 0.00023343 -0.00023656 -0.00000006 VJAIP 1 Mu1.0001 Se1.034 In1.015 In1.012 0.29699750 0.00058373 -0.00081031 -0.00000047 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.013 0.08303053 -0.00048862 0.00025979 -0.00000013 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.013 0.09762903 0.00002447 -0.00001427 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.013 0.11324793 -0.00001073 0.00000728 0.00000000 VJAIP 1 Mu1.0004 Se1.024 In1.015 In1.013 0.15562878 -0.00179555 0.00159254 -0.00000286 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.013 0.11977811 -0.00043206 0.00032800 -0.00000014 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.013 0.13437661 -0.00056115 0.00047987 -0.00000027 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.013 0.14999550 -0.00003210 0.00003486 0.00000000 VJAIP 1 Mu1.0004 Se1.025 In1.015 In1.013 0.19237636 -0.00307336 0.00319670 -0.00000982 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.013 0.12508061 0.00137299 -0.00106161 -0.00000146 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.013 0.13967911 -0.00033662 0.00030098 -0.00000010 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.013 0.15529801 0.00000151 0.00000123 0.00000000 VJAIP 1 Mu1.0004 Se1.026 In1.015 In1.013 0.19767886 0.00331006 -0.00345909 -0.00001145 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.013 0.16714822 0.00066526 -0.00065907 -0.00000044 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.013 0.18174671 -0.00004917 0.00005312 0.00000000 VJAIP 1 Mu1.0003 Se1.027 In1.015 In1.013 0.19736561 0.00001381 -0.00001174 0.00000000 VJAIP 1 Mu1.0004 Se1.027 In1.015 In1.013 0.23974647 0.00216821 -0.00254221 -0.00000551 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.013 0.18107030 -0.00004539 0.00004197 0.00000000 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.013 0.19566879 -0.00047576 0.00052475 -0.00000025 VJAIP 1 Mu1.0003 Se1.028 In1.015 In1.013 0.21128769 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Mu1.0003 Se1.031 In1.015 In1.013 0.23864910 0.00000286 -0.00000701 0.00000000 VJAIP 1 Mu1.0004 Se1.031 In1.015 In1.013 0.28102996 0.00210123 -0.00264006 -0.00000555 VJAIP 1 Mu1.0001 Se1.032 In1.015 In1.013 0.23733016 0.00034022 -0.00044427 -0.00000015 VJAIP 1 Mu1.0002 Se1.032 In1.015 In1.013 0.25192865 0.00011868 -0.00014977 -0.00000002 VJAIP 1 Mu1.0003 Se1.032 In1.015 In1.013 0.26754755 0.00000620 -0.00000791 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In1.015 In1.013 0.23929098 -0.00018707 0.00020299 -0.00000004 VJAIP 1 Mu1.0002 Se1.033 In1.015 In1.013 0.25388947 0.00068045 -0.00090361 -0.00000061 VJAIP 1 Mu1.0003 Se1.033 In1.015 In1.013 0.26950837 0.00002289 -0.00003743 0.00000000 VJAIP 1 Mu1.0001 Se1.034 In1.015 In1.013 0.24705870 0.00046473 -0.00057901 -0.00000027 VJAIP 1 Mu1.0002 Se1.034 In1.015 In1.013 0.26165719 -0.00014666 0.00018673 -0.00000003 VJAIP 1 Mu1.0003 Se1.034 In1.015 In1.013 0.27727609 0.00000953 -0.00000734 0.00000000 VJAIP 1 Mu1.0001 Se1.035 In1.015 In1.013 0.25078123 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Mu1.0004 Se1.025 In1.015 In1.014 0.15692750 0.00362600 -0.00327689 -0.00001188 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.014 0.08963175 -0.00021072 0.00012167 -0.00000003 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.014 0.10423024 -0.00065954 0.00045466 -0.00000030 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.014 0.11984914 0.00000023 0.00000629 0.00000000 VJAIP 1 Mu1.0004 Se1.026 In1.015 In1.014 0.16223000 -0.00040718 0.00040528 -0.00000017 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.014 0.13169936 -0.00016906 0.00013486 -0.00000002 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.014 0.14629785 -0.00064049 0.00057677 -0.00000037 VJAIP 1 Mu1.0003 Se1.027 In1.015 In1.014 0.16191675 -0.00000118 0.00001054 0.00000000 VJAIP 1 Mu1.0004 Se1.027 In1.015 In1.014 0.20429760 -0.00116553 0.00123760 -0.00000144 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.014 0.14562144 -0.00052107 0.00047172 -0.00000025 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.014 0.16021993 0.00028901 -0.00028113 -0.00000008 VJAIP 1 Mu1.0003 Se1.028 In1.015 In1.014 0.17583883 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Mu1.0003 Se1.031 In1.015 In1.014 0.20320024 -0.00002067 0.00003201 0.00000000 VJAIP 1 Mu1.0004 Se1.031 In1.015 In1.014 0.24558109 -0.00096077 0.00116527 -0.00000112 VJAIP 1 Mu1.0001 Se1.032 In1.015 In1.014 0.20188130 -0.00024250 0.00027910 -0.00000007 VJAIP 1 Mu1.0002 Se1.032 In1.015 In1.014 0.21647979 -0.00039013 0.00046393 -0.00000018 VJAIP 1 Mu1.0003 Se1.032 In1.015 In1.014 0.23209869 -0.00000803 0.00001980 0.00000000 VJAIP 1 Mu1.0004 Se1.032 In1.015 In1.014 0.27447954 -0.00114280 0.00142184 -0.00000162 VJAIP 1 Mu1.0001 Se1.033 In1.015 In1.014 0.20384211 -0.00120817 0.00137416 -0.00000166 VJAIP 1 Mu1.0002 Se1.033 In1.015 In1.014 0.21844061 -0.00034204 0.00039008 -0.00000013 VJAIP 1 Mu1.0003 Se1.033 In1.015 In1.014 0.23405951 -0.00003098 0.00004693 0.00000000 VJAIP 1 Mu1.0004 Se1.033 In1.015 In1.014 0.27644036 -0.00328646 0.00418258 -0.00001375 VJAIP 1 Mu1.0001 Se1.034 In1.015 In1.014 0.21160984 -0.00071177 0.00079237 -0.00000056 VJAIP 1 Mu1.0002 Se1.034 In1.015 In1.014 0.22620833 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Mu1.0003 Se1.037 In1.015 In1.014 0.29778162 0.00002447 -0.00003734 0.00000000 VJAIP 1 Mu1.0001 Se1.038 In1.015 In1.014 0.27496753 -0.00149833 0.00192899 -0.00000289 VJAIP 1 Mu1.0002 Se1.038 In1.015 In1.014 0.28956602 -0.00016766 0.00022013 -0.00000004 VJAIP 1 Mu1.0001 Se1.039 In1.015 In1.014 0.29519006 -0.00035579 0.00044418 -0.00000016 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.015 0.03259830 -0.00030084 0.00006479 -0.00000002 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.015 0.04719680 0.00034395 -0.00010929 -0.00000004 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.015 0.06281570 -0.00000725 0.00000152 0.00000000 VJAIP 1 Mu1.0004 Se1.024 In1.015 In1.015 0.10519655 0.00050717 -0.00033227 -0.00000017 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.015 0.06934588 0.00018157 -0.00008851 -0.00000002 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.015 0.08394437 0.00055442 -0.00030828 -0.00000017 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.015 0.09956327 -0.00000305 -0.00000262 0.00000000 VJAIP 1 Mu1.0004 Se1.025 In1.015 In1.015 0.14194413 0.00214985 -0.00180738 -0.00000389 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.015 0.07464838 0.00081003 -0.00040153 -0.00000033 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.015 0.08924687 -0.00055446 0.00032601 -0.00000018 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.015 0.10486577 0.00001524 -0.00000630 0.00000000 VJAIP 1 Mu1.0004 Se1.026 In1.015 In1.015 0.14724663 -0.00032647 0.00027654 -0.00000009 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.015 0.11671599 0.00034472 -0.00025443 -0.00000009 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.015 0.13131448 -0.00046242 0.00037710 -0.00000017 VJAIP 1 Mu1.0003 Se1.027 In1.015 In1.015 0.14693338 0.00001302 -0.00000792 0.00000000 VJAIP 1 Mu1.0004 Se1.027 In1.015 In1.015 0.18931423 -0.00074493 0.00075378 -0.00000056 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.015 0.13063807 0.00055449 -0.00045569 -0.00000025 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.015 0.14523656 -0.00004867 0.00004075 0.00000000 VJAIP 1 Mu1.0003 Se1.028 In1.015 In1.015 0.16085546 0.00001407 -0.00001098 0.00000000 VJAIP 1 Mu1.0004 Se1.028 In1.015 In1.015 0.20323631 0.00090537 -0.00095113 -0.00000086 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.015 0.13500792 0.00109538 -0.00091172 -0.00000100 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.015 0.14960641 -0.00097390 0.00088112 -0.00000086 VJAIP 1 Mu1.0003 Se1.029 In1.015 In1.015 0.16522531 0.00002534 -0.00001482 0.00000000 VJAIP 1 Mu1.0004 Se1.029 In1.015 In1.015 0.20760617 -0.00110743 0.00118798 -0.00000132 VJAIP 1 Mu1.0001 Se1.030 In1.015 In1.015 0.15407670 0.00076729 -0.00077325 -0.00000059 VJAIP 1 Mu1.0002 Se1.030 In1.015 In1.015 0.16867519 -0.00013273 0.00013668 -0.00000002 VJAIP 1 Mu1.0003 Se1.030 In1.015 In1.015 0.18429409 0.00000719 -0.00000669 0.00000000 VJAIP 1 Mu1.0004 Se1.030 In1.015 In1.015 0.22667495 0.00062875 -0.00082888 -0.00000052 VJAIP 1 Mu1.0001 Se1.031 In1.015 In1.015 0.15799948 0.00021196 -0.00019248 -0.00000004 VJAIP 1 Mu1.0002 Se1.031 In1.015 In1.015 0.17259797 -0.00035390 0.00036851 -0.00000013 VJAIP 1 Mu1.0003 Se1.031 In1.015 In1.015 0.18821687 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0.24572293 0.00006434 -0.00007796 -0.00000001 VJAIP 1 Mu1.0003 Se2.018 In2.006 In1.014 0.26134183 -0.00000372 0.00000246 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.014 0.23188013 -0.00007168 0.00006076 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.014 0.24647863 0.00025555 -0.00031758 -0.00000008 VJAIP 1 Mu1.0003 Se2.019 In2.006 In1.014 0.26209753 0.00001358 -0.00002298 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.014 0.28139829 0.00072851 -0.00092350 -0.00000067 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.014 0.29599678 -0.00022143 0.00029456 -0.00000007 VJAIP 1 Mu1.0001 Se2.021 In2.006 In1.014 0.28827539 -0.00055160 0.00070471 -0.00000039 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.08515993 -0.00146160 0.00081760 -0.00000120 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.015 0.09975842 0.00071761 -0.00047310 -0.00000034 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.015 0.11537732 0.00000208 -0.00001271 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.015 0.15775818 -0.00198103 0.00177683 -0.00000352 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.14216041 0.00037327 -0.00035309 -0.00000013 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.015 0.15675890 0.00006934 -0.00006118 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.015 0.17237780 -0.00000410 0.00000865 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.006 In1.015 0.21475865 0.00107258 -0.00124059 -0.00000133 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.015 0.16913547 0.00066085 -0.00065159 -0.00000043 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.015 0.18373396 -0.00017343 0.00017869 -0.00000003 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.015 0.19935286 0.00001664 -0.00001330 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.006 In1.015 0.24173371 0.00118768 -0.00138026 -0.00000164 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.015 0.19991607 -0.00134435 0.00153555 -0.00000206 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.015 0.21451456 0.00069332 -0.00082220 -0.00000057 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.015 0.23013346 0.00000436 -0.00002636 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.006 In1.015 0.27251432 -0.00159887 0.00206507 -0.00000330 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.015 0.21614107 0.00072686 -0.00083128 -0.00000060 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.015 0.23073956 -0.00045502 0.00055077 -0.00000025 VJAIP 1 Mu1.0003 Se2.018 In2.006 In1.015 0.24635846 -0.00000111 0.00000585 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.006 In1.015 0.28873931 0.00058553 -0.00071294 -0.00000042 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.015 0.21689677 0.00057753 -0.00064790 -0.00000037 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.015 0.23149526 -0.00004141 0.00005797 0.00000000 VJAIP 1 Mu1.0003 Se2.019 In2.006 In1.015 0.24711416 0.00000322 -0.00000652 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.006 In1.015 0.28949501 0.00161286 -0.00198386 -0.00000320 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.015 0.26641492 -0.00214185 0.00274537 -0.00000588 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.015 0.28101341 0.00083392 -0.00111270 -0.00000093 VJAIP 1 Mu1.0003 Se2.020 In2.006 In1.015 0.29663231 -0.00000022 -0.00002796 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.006 In1.015 0.27329202 0.00096224 -0.00124624 -0.00000120 VJAIP 1 Mu1.0002 Se2.021 In2.006 In1.015 0.28789051 -0.00041912 0.00055786 -0.00000023 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.03038786 0.00007470 -0.00001237 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.016 0.04498635 0.00063586 -0.00019887 -0.00000013 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.016 0.06060525 0.00005018 -0.00002889 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.016 0.10298611 -0.00014009 0.00010314 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.08738834 -0.00018645 0.00010943 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.016 0.10198683 -0.00002669 0.00003987 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.016 0.11760573 -0.00001875 0.00001899 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.006 In1.016 0.15998659 -0.00061919 0.00057279 -0.00000035 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.016 0.11436340 -0.00009871 0.00006530 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.016 0.12896189 -0.00022519 0.00019565 -0.00000004 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.016 0.14458079 -0.00002288 0.00001995 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.006 In1.016 0.18696165 -0.00026871 0.00027470 -0.00000007 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.016 0.14514400 0.00003254 -0.00002366 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.016 0.15974250 0.00065102 -0.00070207 -0.00000046 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.016 0.17536140 0.00005740 -0.00008571 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.006 In1.016 0.21774225 -0.00027529 0.00032042 -0.00000009 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.016 0.16136900 -0.00007502 0.00005894 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.016 0.17596749 -0.00003851 0.00004517 0.00000000 VJAIP 1 Mu1.0003 Se2.018 In2.006 In1.016 0.19158639 -0.00001105 -0.00000316 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.006 In1.016 0.23396725 0.00005084 -0.00006972 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.016 0.16212470 -0.00016983 0.00015380 -0.00000003 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.016 0.17672319 -0.00025698 0.00027776 -0.00000007 VJAIP 1 Mu1.0003 Se2.019 In2.006 In1.016 0.19234209 -0.00003113 0.00000701 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.006 In1.016 0.23472294 -0.00050564 0.00057459 -0.00000029 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.016 0.21164285 0.00022418 -0.00022845 -0.00000005 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.016 0.22624134 0.00083748 -0.00111512 -0.00000093 VJAIP 1 Mu1.0003 Se2.020 In2.006 In1.016 0.24186024 0.00007870 -0.00010797 -0.00000001 VJAIP 1 Mu1.0004 Se2.020 In2.006 In1.016 0.28424110 0.00036906 -0.00042806 -0.00000016 VJAIP 1 Mu1.0001 Se2.021 In2.006 In1.016 0.21851995 -0.00022366 0.00022883 -0.00000005 VJAIP 1 Mu1.0002 Se2.021 In2.006 In1.016 0.23311845 -0.00027751 0.00041049 -0.00000011 VJAIP 1 Mu1.0003 Se2.021 In2.006 In1.016 0.24873735 -0.00006134 0.00008049 0.00000000 VJAIP 1 Mu1.0004 Se2.021 In2.006 In1.016 0.29111820 -0.00007048 0.00006742 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.006 In1.016 0.25626889 0.00015045 -0.00017822 -0.00000003 VJAIP 1 Mu1.0002 Se2.022 In2.006 In1.016 0.27086738 -0.00043907 0.00059751 -0.00000026 VJAIP 1 Mu1.0003 Se2.022 In2.006 In1.016 0.28648628 -0.00001555 0.00004068 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.006 In1.016 0.25980227 -0.00023975 0.00032043 -0.00000008 VJAIP 1 Mu1.0002 Se2.023 In2.006 In1.016 0.27440077 0.00046083 -0.00064422 -0.00000030 VJAIP 1 Mu1.0003 Se2.023 In2.006 In1.016 0.29001966 0.00001089 -0.00002404 0.00000000 VJAIP 1 Mu1.0001 Se2.024 In2.006 In1.016 0.28981079 0.00005998 -0.00011283 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 -0.00599017 -0.00086408 -0.00003512 0.00000003 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.017 0.00860832 0.00046678 -0.00002838 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.017 0.02422722 0.00001972 -0.00000523 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.017 0.06660807 -0.00076240 0.00032377 -0.00000025 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.05101031 0.00015630 -0.00006493 -0.00000001 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0.12499097 0.00046506 -0.00036018 -0.00000017 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.017 0.13958946 -0.00028693 0.00025377 -0.00000007 VJAIP 1 Mu1.0003 Se2.018 In2.006 In1.017 0.15520836 -0.00000581 0.00000519 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.006 In1.017 0.19758921 0.00031390 -0.00032282 -0.00000010 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.017 0.12574666 0.00033010 -0.00024692 -0.00000008 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.017 0.14034516 -0.00015544 0.00013887 -0.00000002 VJAIP 1 Mu1.0003 Se2.019 In2.006 In1.017 0.15596406 -0.00001425 0.00000387 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.006 In1.017 0.19834491 0.00054562 -0.00055634 -0.00000030 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.017 0.17526482 -0.00125206 0.00128673 -0.00000161 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.017 0.18986331 0.00066691 -0.00075336 -0.00000050 VJAIP 1 Mu1.0003 Se2.020 In2.006 In1.017 0.20548221 0.00003506 -0.00004938 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.006 In1.017 0.24786306 -0.00126934 0.00151321 -0.00000192 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VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.009 0.29436796 0.00000145 -0.00000707 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.010 0.23025237 0.00027903 -0.00036357 -0.00000010 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.010 0.24485087 -0.00053601 0.00066298 -0.00000036 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.010 0.26046977 -0.00005113 0.00006544 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.010 0.28725285 0.00006527 -0.00009392 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.011 0.21094822 0.00008607 -0.00008981 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.011 0.22554671 -0.00045028 0.00053109 -0.00000024 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.011 0.24116561 -0.00005070 0.00006811 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.007 In1.011 0.28354646 -0.00011485 0.00014197 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.011 0.26794870 0.00024049 -0.00029982 -0.00000007 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.011 0.28254719 0.00025407 -0.00032362 -0.00000008 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.011 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0.29377036 -0.00001755 0.00002388 0.00000000 VJAIP 1 Mu1.0001 Se2.027 In2.007 In1.017 0.28421550 -0.00060542 0.00083764 -0.00000051 VJAIP 1 Mu1.0002 Se2.027 In2.007 In1.017 0.29881399 0.00019130 -0.00032389 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.009 0.20747209 0.00027983 -0.00030296 -0.00000008 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.009 0.22207058 -0.00003156 0.00003307 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.009 0.23768948 0.00000939 -0.00000981 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.008 In1.009 0.28007034 -0.00044055 0.00055107 -0.00000024 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.009 0.26447257 -0.00050055 0.00060053 -0.00000030 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.009 0.27907106 0.00003505 -0.00004400 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.009 0.29468996 -0.00001654 0.00001948 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.009 0.29144763 0.00044612 -0.00057238 -0.00000026 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.010 0.17357390 0.00031308 -0.00032643 -0.00000010 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.010 0.18817239 -0.00004673 0.00004908 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.010 0.20379129 0.00000479 -0.00000418 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.008 In1.010 0.24617214 -0.00023148 0.00026601 -0.00000006 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.010 0.23057437 -0.00031497 0.00036240 -0.00000011 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.010 0.24517287 0.00001600 -0.00001872 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.010 0.26079177 -0.00001353 0.00001548 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.010 0.25754944 0.00010327 -0.00012165 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.010 0.27214793 -0.00001429 0.00001895 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.010 0.28776683 -0.00000803 0.00000985 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.010 0.28833004 0.00031080 -0.00042209 -0.00000013 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.011 0.15426974 0.00023295 -0.00020827 -0.00000005 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.011 0.16886823 -0.00036330 0.00035569 -0.00000013 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.011 0.18448713 -0.00004747 0.00005381 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.008 In1.011 0.22686799 0.00023739 -0.00027583 -0.00000007 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.011 0.21127022 -0.00033476 0.00036308 -0.00000012 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.011 0.22586871 0.00056807 -0.00065620 -0.00000037 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.011 0.24148761 0.00007642 -0.00009668 -0.00000001 VJAIP 1 Mu1.0004 Se2.015 In2.008 In1.011 0.28386846 -0.00044037 0.00054756 -0.00000024 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.011 0.23824528 0.00032056 -0.00038218 -0.00000012 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.011 0.25284377 0.00037796 -0.00046323 -0.00000018 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.011 0.26846267 0.00006080 -0.00007835 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.011 0.26902588 0.00026365 -0.00033060 -0.00000009 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.011 0.28362437 -0.00017925 0.00023465 -0.00000004 VJAIP 1 Mu1.0003 Se2.017 In2.008 In1.011 0.29924327 -0.00002077 0.00003481 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.011 0.28525088 0.00020740 -0.00027445 -0.00000006 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.011 0.29984937 0.00015389 -0.00019849 -0.00000003 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.011 0.28600658 0.00083701 -0.00108463 -0.00000091 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 0.11460622 0.00021005 -0.00015286 -0.00000003 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.012 0.12920472 -0.00018566 0.00015801 -0.00000003 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.012 0.14482362 -0.00001584 0.00001852 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.008 In1.012 0.18720447 0.00010962 -0.00010219 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.012 0.17160670 -0.00003614 0.00002450 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.012 0.18620519 0.00019760 -0.00021365 -0.00000004 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.012 0.20182409 0.00002015 -0.00002366 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.008 In1.012 0.24420495 -0.00006158 0.00007281 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.012 0.19858176 0.00004846 -0.00003830 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.012 0.21318026 0.00008051 -0.00009099 -0.00000001 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.012 0.22879915 0.00000772 -0.00001064 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.008 In1.012 0.27118001 0.00005749 -0.00006905 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.012 0.22936237 0.00013784 -0.00017524 -0.00000002 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.012 0.24396086 -0.00011467 0.00015091 -0.00000002 VJAIP 1 Mu1.0003 Se2.017 In2.008 In1.012 0.25957976 -0.00001060 0.00001925 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.012 0.24558736 -0.00002221 0.00003099 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.012 0.26018585 0.00006803 -0.00008875 -0.00000001 VJAIP 1 Mu1.0003 Se2.018 In2.008 In1.012 0.27580475 0.00000711 -0.00000947 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.012 0.24634306 0.00000844 -0.00000541 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.012 0.26094155 0.00009801 -0.00012529 -0.00000001 VJAIP 1 Mu1.0003 Se2.019 In2.008 In1.012 0.27656045 0.00000812 -0.00001135 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.012 0.29586121 0.00026064 -0.00034462 -0.00000009 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.06466743 0.00087325 -0.00037690 -0.00000033 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.013 0.07926592 -0.00006836 0.00003631 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.013 0.09488482 0.00000971 -0.00000503 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.008 In1.013 0.13726567 0.00083567 -0.00067440 -0.00000056 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.12166790 -0.00004028 0.00004790 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.013 0.13626640 -0.00003486 0.00002807 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.013 0.15188530 -0.00000819 0.00000735 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.008 In1.013 0.19426615 -0.00144995 0.00149011 -0.00000216 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.013 0.14864297 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Mu1.0001 Se2.019 In2.008 In1.013 0.19640426 -0.00042335 0.00045554 -0.00000019 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.013 0.21100276 -0.00016564 0.00020207 -0.00000003 VJAIP 1 Mu1.0003 Se2.019 In2.008 In1.013 0.22662165 -0.00002233 0.00002755 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.008 In1.013 0.26900251 -0.00097424 0.00119157 -0.00000116 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.013 0.24592241 0.00106998 -0.00132623 -0.00000142 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.013 0.26052091 -0.00003097 0.00004807 0.00000000 VJAIP 1 Mu1.0003 Se2.020 In2.008 In1.013 0.27613981 0.00002055 -0.00002436 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.008 In1.013 0.25279952 -0.00015499 0.00021345 -0.00000003 VJAIP 1 Mu1.0002 Se2.021 In2.008 In1.013 0.26739801 0.00016777 -0.00022559 -0.00000004 VJAIP 1 Mu1.0003 Se2.021 In2.008 In1.013 0.28301691 0.00000289 -0.00000406 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.008 In1.013 0.29054845 -0.00027390 0.00035486 -0.00000010 VJAIP 1 Mu1.0001 Se2.023 In2.008 In1.013 0.29408184 0.00064577 -0.00082795 -0.00000053 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.014 0.02921856 -0.00010175 0.00001848 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.014 0.04381706 -0.00028551 0.00008444 -0.00000002 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.014 0.05943596 -0.00000485 0.00000424 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.008 In1.014 0.10181681 -0.00052704 0.00033807 -0.00000018 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.014 0.08621904 0.00100183 -0.00055840 -0.00000056 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.014 0.10081753 0.00050815 -0.00032975 -0.00000017 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.014 0.11643643 0.00001233 -0.00001626 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.008 In1.014 0.15881729 0.00051900 -0.00046025 -0.00000024 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.014 0.11319410 0.00063854 -0.00046075 -0.00000029 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.014 0.12779260 0.00040026 -0.00032342 -0.00000013 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.014 0.14341149 0.00002110 -0.00002637 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.008 In1.014 0.18579235 0.00039929 -0.00039439 -0.00000016 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.014 0.14397471 0.00020141 -0.00017607 -0.00000004 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.014 0.15857320 -0.00013220 0.00012553 -0.00000002 VJAIP 1 Mu1.0003 Se2.017 In2.008 In1.014 0.17419210 -0.00000253 0.00000733 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.008 In1.014 0.21657295 -0.00035925 0.00040642 -0.00000015 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.014 0.16019970 0.00076133 -0.00070575 -0.00000054 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.014 0.17479819 0.00014750 -0.00015015 -0.00000002 VJAIP 1 Mu1.0003 Se2.018 In2.008 In1.014 0.19041709 0.00000863 -0.00001407 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.008 In1.014 0.23279795 -0.00042534 0.00048387 -0.00000021 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.014 0.16095540 0.00022491 -0.00021704 -0.00000005 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.014 0.17555389 0.00042570 -0.00043236 -0.00000018 VJAIP 1 Mu1.0003 Se2.019 In2.008 In1.014 0.19117279 0.00002028 -0.00003263 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.008 In1.014 0.23355365 0.00090014 -0.00102730 -0.00000092 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.014 0.21047355 -0.00103084 0.00114327 -0.00000118 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.014 0.22507204 -0.00082502 0.00097066 -0.00000080 VJAIP 1 Mu1.0003 Se2.020 In2.008 In1.014 0.24069094 -0.00002713 0.00005549 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.008 In1.014 0.28307180 -0.00113810 0.00140477 -0.00000160 VJAIP 1 Mu1.0001 Se2.021 In2.008 In1.014 0.21735066 0.00027989 -0.00033134 -0.00000009 VJAIP 1 Mu1.0002 Se2.021 In2.008 In1.014 0.23194915 0.00010313 -0.00014182 -0.00000001 VJAIP 1 Mu1.0003 Se2.021 In2.008 In1.014 0.24756805 0.00001901 -0.00003349 0.00000000 VJAIP 1 Mu1.0004 Se2.021 In2.008 In1.014 0.28994890 -0.00026138 0.00028373 -0.00000007 VJAIP 1 Mu1.0001 Se2.022 In2.008 In1.014 0.25509959 -0.00180994 0.00218226 -0.00000395 VJAIP 1 Mu1.0002 Se2.022 In2.008 In1.014 0.26969808 -0.00004127 0.00004688 0.00000000 VJAIP 1 Mu1.0003 Se2.022 In2.008 In1.014 0.28531698 -0.00000524 0.00000619 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.008 In1.014 0.25863297 0.00054340 -0.00067229 -0.00000037 VJAIP 1 Mu1.0002 Se2.023 In2.008 In1.014 0.27323147 0.00034612 -0.00043798 -0.00000015 VJAIP 1 Mu1.0003 Se2.023 In2.008 In1.014 0.28885037 0.00000439 -0.00001185 0.00000000 VJAIP 1 Mu1.0001 Se2.024 In2.008 In1.014 0.28864149 -0.00027183 0.00037588 -0.00000010 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.015 0.01423519 0.00103624 -0.00010174 -0.00000011 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.015 0.02883369 -0.00037655 0.00007426 -0.00000003 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.015 0.04445259 0.00001177 -0.00000084 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.008 In1.015 0.08683344 -0.00038427 0.00021432 -0.00000008 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.07123567 -0.00066795 0.00031488 -0.00000021 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.015 0.08583417 0.00041478 -0.00023086 -0.00000010 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.015 0.10145307 -0.00000834 0.00000188 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.008 In1.015 0.14383392 0.00090139 -0.00074984 -0.00000068 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.015 0.09821073 -0.00073667 0.00046054 -0.00000034 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.015 0.11280923 0.00037342 -0.00027083 -0.00000010 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.015 0.12842813 -0.00000780 0.00000218 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.008 In1.015 0.17080898 0.00061954 -0.00059880 -0.00000037 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.015 0.12899134 0.00076131 -0.00061917 -0.00000047 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.015 0.14358983 -0.00022273 0.00019562 -0.00000004 VJAIP 1 Mu1.0003 Se2.017 In2.008 In1.015 0.15920873 0.00000536 0.00000311 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.008 In1.015 0.20158958 -0.00007315 0.00007819 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.015 0.14521633 -0.00105648 0.00092231 -0.00000097 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.015 0.15981483 0.00020886 -0.00019906 -0.00000004 VJAIP 1 Mu1.0003 Se2.018 In2.008 In1.015 0.17543372 -0.00001348 0.00001286 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.008 In1.015 0.21781458 -0.00032334 0.00034687 -0.00000011 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.015 0.14597203 -0.00032885 0.00028703 -0.00000009 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.015 0.16057052 0.00027682 -0.00026027 -0.00000007 VJAIP 1 Mu1.0003 Se2.019 In2.008 In1.015 0.17618942 -0.00001371 0.00001398 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.008 In1.015 0.21857028 0.00090641 -0.00100152 -0.00000091 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.015 0.19549018 0.00186339 -0.00200464 -0.00000374 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.015 0.21008868 -0.00084309 0.00094367 -0.00000080 VJAIP 1 Mu1.0003 Se2.020 In2.008 In1.015 0.22570757 0.00002277 -0.00001319 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.008 In1.015 0.26808843 -0.00122061 0.00147629 -0.00000180 VJAIP 1 Mu1.0001 Se2.021 In2.008 In1.015 0.20236729 -0.00064125 0.00073075 -0.00000047 VJAIP 1 Mu1.0002 Se2.021 In2.008 In1.015 0.21696578 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Mu2.0001 Se1.039 In2.005 In1.017 0.29975582 0.00001903 -0.00002445 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.009 0.23954572 0.00048314 -0.00055752 -0.00000027 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.009 0.27629330 0.00021696 -0.00029992 -0.00000007 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.009 0.28159580 -0.00066005 0.00080097 -0.00000053 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.010 0.20564752 -0.00042849 0.00043347 -0.00000019 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.010 0.27595786 -0.00160266 0.00197405 -0.00000316 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.010 0.24239510 -0.00036302 0.00047157 -0.00000017 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.010 0.24769760 0.00005274 -0.00002158 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.010 0.28976521 0.00001682 -0.00001846 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.011 0.18634337 -0.00000188 0.00000816 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.011 0.25665370 0.00029056 -0.00036538 -0.00000011 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.011 0.22309095 0.00012066 -0.00015502 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.011 0.29340128 0.00017827 -0.00029256 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.011 0.22839345 0.00016176 -0.00020217 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.011 0.29870378 -0.00036876 0.00047694 -0.00000018 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.011 0.27046105 0.00012433 -0.00015435 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.011 0.28438313 -0.00042281 0.00051023 -0.00000022 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.011 0.28875298 0.00036407 -0.00048784 -0.00000018 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.012 0.14667985 -0.00005184 0.00004411 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.012 0.21699019 -0.00041085 0.00049482 -0.00000020 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.012 0.18342743 -0.00022858 0.00024532 -0.00000006 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.012 0.25373776 -0.00119250 0.00146500 -0.00000175 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.18872993 0.00013705 -0.00017813 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.012 0.25904027 0.00042979 -0.00054269 -0.00000023 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.23079754 0.00009085 -0.00012395 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.24471962 -0.00010962 0.00015552 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.012 0.24908947 0.00024753 -0.00031980 -0.00000008 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.012 0.26815825 0.00011336 -0.00017147 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.012 0.27208103 0.00016517 -0.00023003 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.09674105 -0.00024232 0.00014641 -0.00000004 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.013 0.16705139 -0.00122605 0.00114084 -0.00000140 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.13348863 -0.00091057 0.00074868 -0.00000068 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.013 0.20379897 -0.00032365 0.00034523 -0.00000011 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.13879113 0.00067048 -0.00055055 -0.00000037 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.013 0.20910147 0.00333740 -0.00366549 -0.00001223 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.18085874 0.00035730 -0.00036391 -0.00000013 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.013 0.25116907 0.00176291 -0.00215551 -0.00000380 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.19478082 -0.00021955 0.00022145 -0.00000005 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.013 0.26509115 0.00022951 -0.00027518 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.013 0.19915067 0.00101716 -0.00109310 -0.00000111 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.013 0.26946101 0.00433470 -0.00538284 -0.00002333 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.013 0.21821945 -0.00019633 0.00021224 -0.00000004 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.013 0.28852979 -0.00014474 0.00018202 -0.00000003 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.013 0.22214223 0.00047738 -0.00053629 -0.00000026 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.013 0.29245256 0.00182836 -0.00234113 -0.00000428 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.013 0.25104068 0.00034755 -0.00043210 -0.00000015 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.013 0.25300150 0.00063966 -0.00081651 -0.00000052 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.013 0.26076922 0.00014907 -0.00018016 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.013 0.26449175 -0.00056318 0.00072596 -0.00000041 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.013 0.29096667 -0.00069483 0.00085835 -0.00000060 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.014 0.06129219 0.00049361 -0.00020983 -0.00000010 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.13160253 -0.00068209 0.00054062 -0.00000037 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.09803977 0.00097848 -0.00061620 -0.00000060 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.014 0.16835010 0.00107113 -0.00098393 -0.00000105 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.014 0.10334227 -0.00066965 0.00047369 -0.00000032 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.014 0.17365260 0.00138522 -0.00135848 -0.00000188 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.014 0.14540988 -0.00070218 0.00062390 -0.00000044 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.014 0.21572021 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Mu2.0002 Se1.033 In2.006 In1.014 0.28786297 -0.00205678 0.00266753 -0.00000549 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.014 0.22532036 -0.00067536 0.00077008 -0.00000052 VJAIP 2 Mu2.0002 Se1.034 In2.006 In1.014 0.29563069 0.00017900 -0.00033959 -0.00000006 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.014 0.22904289 0.00082563 -0.00103391 -0.00000085 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.014 0.29935322 -0.00047199 0.00052458 -0.00000025 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.014 0.25551780 0.00002571 -0.00002131 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.014 0.28127474 0.00050155 -0.00061125 -0.00000031 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.014 0.28867805 -0.00052893 0.00066505 -0.00000035 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.015 0.04630882 0.00013543 -0.00004478 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.015 0.11661916 -0.00100138 0.00071698 -0.00000072 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.015 0.08305640 0.00074982 -0.00040747 -0.00000031 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.15336674 0.00006253 -0.00004919 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.08835890 -0.00011962 0.00007164 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.15866924 0.00213328 -0.00198344 -0.00000423 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.13042651 -0.00019545 0.00015526 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.015 0.20073684 0.00122457 -0.00131577 -0.00000161 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.14434859 0.00033484 -0.00028621 -0.00000010 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.21465892 0.00076934 -0.00083879 -0.00000065 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.14871844 -0.00031877 0.00029582 -0.00000009 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.015 0.21902877 0.00307074 -0.00350242 -0.00001076 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.16778722 0.00025972 -0.00028445 -0.00000007 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.015 0.23809756 0.00077328 -0.00100377 -0.00000078 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.17171000 -0.00017830 0.00019074 -0.00000003 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.015 0.24202033 0.00098816 -0.00119166 -0.00000118 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.20060845 -0.00023406 0.00025084 -0.00000006 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.015 0.27091878 0.00021677 -0.00027140 -0.00000006 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.015 0.20256926 -0.00063817 0.00070987 -0.00000045 VJAIP 2 Mu2.0002 Se1.033 In2.006 In1.015 0.27287960 -0.00097085 0.00125797 -0.00000122 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.015 0.21033699 -0.00009943 0.00012028 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.006 In1.015 0.28064732 0.00145337 -0.00181900 -0.00000264 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.015 0.21405952 0.00033443 -0.00040063 -0.00000013 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.015 0.28436985 -0.00072729 0.00092011 -0.00000067 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.015 0.24053444 0.00000340 -0.00000633 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.015 0.26629138 0.00028104 -0.00032491 -0.00000009 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.015 0.27369468 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0.00063634 -0.00073756 -0.00000047 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.15928745 -0.00037840 0.00036095 -0.00000014 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.016 0.22959779 -0.00085223 0.00098879 -0.00000084 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.016 0.18576237 -0.00019971 0.00017093 -0.00000003 VJAIP 2 Mu2.0002 Se1.036 In2.006 In1.016 0.25607270 -0.00067341 0.00076021 -0.00000051 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.016 0.21151931 0.00011389 -0.00010662 -0.00000001 VJAIP 2 Mu2.0002 Se1.037 In2.006 In1.016 0.28182964 -0.00018964 0.00018484 -0.00000004 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.016 0.21892261 0.00023564 -0.00031178 -0.00000007 VJAIP 2 Mu2.0002 Se1.038 In2.006 In1.016 0.28923295 -0.00088125 0.00110288 -0.00000097 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.016 0.23914514 0.00002908 -0.00003535 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.006 In1.016 0.25902926 0.00006548 -0.00006110 0.00000000 VJAIP 2 Mu2.0001 Se1.041 In2.006 In1.016 0.27361672 -0.00052208 0.00066929 -0.00000035 VJAIP 2 Mu2.0001 Se1.042 In2.006 In1.016 0.28093304 0.00080566 -0.00105465 -0.00000085 VJAIP 2 Mu2.0001 Se1.043 In2.006 In1.016 0.29964607 -0.00027671 0.00035826 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 -0.04484128 -0.00005628 -0.00001480 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.017 0.02546906 -0.00053575 0.00008856 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 -0.00809370 0.00005460 0.00000337 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.017 0.06221663 -0.00021128 0.00007519 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 -0.00279120 0.00013652 0.00000266 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.06751914 0.00109276 -0.00049086 -0.00000054 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.03927641 0.00005320 -0.00001404 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.10958674 0.00077881 -0.00053084 -0.00000041 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.05319849 0.00014608 -0.00005221 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.12350882 0.00060119 -0.00044560 -0.00000027 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.05756834 0.00019242 -0.00007240 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.12787867 0.00176643 -0.00138418 -0.00000245 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.07663712 0.00007772 -0.00005275 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.14694745 0.00027320 -0.00030006 -0.00000008 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.08055990 0.00005808 -0.00002819 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.15087023 0.00053148 -0.00048257 -0.00000026 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.10945835 -0.00001149 0.00000285 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.017 0.17976868 0.00013672 -0.00015340 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.11141916 -0.00012052 0.00008483 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.006 In1.017 0.18172950 -0.00031835 0.00034743 -0.00000011 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.11918689 0.00006852 -0.00005192 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.006 In1.017 0.18949722 0.00103929 -0.00109340 -0.00000114 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.12290942 -0.00007136 0.00004271 0.00000000 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.017 0.19321975 -0.00046097 0.00046379 -0.00000021 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.14938434 -0.00008794 0.00007094 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.006 In1.017 0.21969467 -0.00051588 0.00059259 -0.00000031 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.17514127 0.00000186 0.00002168 0.00000000 VJAIP 2 Mu2.0002 Se1.037 In2.006 In1.017 0.24545161 0.00006159 -0.00001894 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.017 0.18254458 -0.00003010 0.00003577 0.00000000 VJAIP 2 Mu2.0002 Se1.038 In2.006 In1.017 0.25285492 0.00004354 0.00000742 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.017 0.20276711 0.00000449 -0.00000970 0.00000000 VJAIP 2 Mu2.0002 Se1.039 In2.006 In1.017 0.27307744 0.00014024 -0.00018526 -0.00000003 VJAIP 2 Mu2.0001 Se1.040 In2.006 In1.017 0.22265122 0.00008461 -0.00007950 -0.00000001 VJAIP 2 Mu2.0002 Se1.040 In2.006 In1.017 0.29296156 0.00049191 -0.00062184 -0.00000031 VJAIP 2 Mu2.0001 Se1.041 In2.006 In1.017 0.23723869 0.00015531 -0.00019115 -0.00000003 VJAIP 2 Mu2.0001 Se1.042 In2.006 In1.017 0.24455501 -0.00031597 0.00035446 -0.00000011 VJAIP 2 Mu2.0001 Se1.043 In2.006 In1.017 0.26326804 0.00011873 -0.00015043 -0.00000002 VJAIP 2 Mu2.0001 Se1.044 In2.006 In1.017 0.26866543 -0.00017552 0.00022831 -0.00000004 VJAIP 2 Mu2.0001 Se1.045 In2.006 In1.017 0.28751585 0.00016952 -0.00025760 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.009 0.22529946 0.00047854 -0.00054817 -0.00000026 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.009 0.29560980 -0.00123731 0.00154643 -0.00000191 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.009 0.26204704 -0.00001043 0.00006609 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.009 0.26734954 -0.00053199 0.00062421 -0.00000033 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.19140127 -0.00076718 0.00081028 -0.00000062 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.010 0.26171160 0.00083976 -0.00098355 -0.00000083 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.22814885 -0.00000982 -0.00002323 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.010 0.29845918 -0.00017006 0.00022462 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.23345135 0.00073475 -0.00086794 -0.00000064 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.010 0.27551895 0.00025145 -0.00030818 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.010 0.28944103 -0.00004485 0.00004416 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.010 0.29381089 0.00120510 -0.00153016 -0.00000184 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.17209711 -0.00003712 0.00004014 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.011 0.24240745 -0.00036700 0.00044479 -0.00000016 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.20884469 0.00019040 -0.00022342 -0.00000004 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.011 0.27915502 -0.00000731 0.00005438 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.21414719 0.00020003 -0.00024743 -0.00000005 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.011 0.28445752 0.00072500 -0.00094240 -0.00000068 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.011 0.25621480 0.00015031 -0.00019446 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.011 0.27013688 -0.00039791 0.00048276 -0.00000019 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.011 0.27450673 0.00024817 -0.00033000 -0.00000008 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.011 0.29357551 0.00025755 -0.00031535 -0.00000008 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.011 0.29749829 0.00021237 -0.00027471 -0.00000006 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.13243360 0.00005055 -0.00004862 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.20274393 -0.00025663 0.00024746 -0.00000006 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.16918117 -0.00039057 0.00034955 -0.00000014 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.23949151 0.00060091 -0.00072971 -0.00000044 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.17448367 -0.00023933 0.00025969 -0.00000006 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.012 0.24479401 0.00000348 0.00004219 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.21655128 -0.00004495 0.00006626 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.012 0.28686162 -0.00021925 0.00030584 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.23047336 -0.00006003 0.00007403 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.23484321 -0.00006164 0.00010627 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.012 0.25391199 0.00021825 -0.00034365 -0.00000008 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.012 0.25783477 -0.00007962 0.00014130 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.012 0.28673322 -0.00010155 0.00017370 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.012 0.28869404 0.00034829 -0.00036735 -0.00000013 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.012 0.29646176 0.00027373 -0.00034781 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.08249480 -0.00046112 0.00024371 -0.00000011 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.15280513 0.00185168 -0.00161856 -0.00000300 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.11924238 -0.00061485 0.00045471 -0.00000028 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.18955271 0.00003119 0.00000185 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.12454488 0.00115580 -0.00089148 -0.00000103 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.19485521 -0.00436688 0.00454449 -0.00001985 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.16661248 0.00063793 -0.00063040 -0.00000040 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.23692282 -0.00215466 0.00252324 -0.00000544 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.18053456 -0.00028275 0.00028499 -0.00000008 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.013 0.25084490 0.00049489 -0.00060338 -0.00000030 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.18490442 0.00151003 -0.00155699 -0.00000235 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.013 0.25521475 -0.00539441 0.00648455 -0.00003498 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.20397320 -0.00038215 0.00043768 -0.00000017 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.013 0.27428353 0.00096206 -0.00116812 -0.00000112 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.20789597 0.00072644 -0.00080979 -0.00000059 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.013 0.27820631 -0.00213640 0.00266105 -0.00000569 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.013 0.23679442 0.00034959 -0.00044278 -0.00000015 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.013 0.23875524 -0.00008543 0.00013154 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.013 0.24652296 0.00034153 -0.00041953 -0.00000014 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.013 0.25024550 -0.00068153 0.00083026 -0.00000057 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.013 0.27672041 -0.00055460 0.00065190 -0.00000036 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.04704594 -0.00020919 0.00006804 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.11735627 0.00115369 -0.00083129 -0.00000096 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.08379351 0.00107605 -0.00059357 -0.00000064 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.15410385 -0.00118766 0.00102471 -0.00000122 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.08909601 0.00076329 -0.00044817 -0.00000034 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.15940635 -0.00233026 0.00215842 -0.00000503 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.014 0.13116362 0.00020425 -0.00017084 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.014 0.20147396 -0.00138654 0.00149657 -0.00000208 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.014 0.14508570 -0.00020009 0.00020580 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.014 0.21539603 0.00103170 -0.00122353 -0.00000126 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.014 0.14945555 0.00044182 -0.00040580 -0.00000018 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.014 0.21976589 -0.00252150 0.00286711 -0.00000723 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.014 0.16852433 -0.00038139 0.00037168 -0.00000014 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.014 0.23883467 0.00108551 -0.00126174 -0.00000137 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.014 0.17244711 0.00013949 -0.00014948 -0.00000002 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.014 0.24275744 -0.00103746 0.00124964 -0.00000130 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.014 0.20134556 -0.00020467 0.00024154 -0.00000005 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.014 0.27165590 -0.00014074 0.00014421 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.014 0.20330638 -0.00163277 0.00185284 -0.00000303 VJAIP 2 Mu2.0002 Se1.033 In2.007 In1.014 0.27361671 0.00289619 -0.00364010 -0.00001054 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.014 0.21107410 -0.00024763 0.00023973 -0.00000006 VJAIP 2 Mu2.0002 Se1.034 In2.007 In1.014 0.28138443 0.00013712 -0.00008405 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.014 0.21479663 0.00006931 -0.00010127 -0.00000001 VJAIP 2 Mu2.0002 Se1.035 In2.007 In1.014 0.28510697 0.00128875 -0.00154587 -0.00000199 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.014 0.24127155 -0.00025680 0.00031421 -0.00000008 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.014 0.26702849 0.00088174 -0.00111715 -0.00000099 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.014 0.27443179 -0.00171868 0.00221460 -0.00000381 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.014 0.29465432 0.00004534 -0.00005736 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.015 0.03206257 0.00025235 -0.00005423 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.015 0.10237290 0.00128075 -0.00081199 -0.00000104 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.015 0.06881014 0.00059790 -0.00027497 -0.00000016 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.015 0.13912048 0.00008998 -0.00007605 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.07411265 -0.00030867 0.00014741 -0.00000005 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.14442298 -0.00266177 0.00226744 -0.00000604 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.11618025 -0.00037662 0.00027268 -0.00000010 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.18649059 -0.00152465 0.00155410 -0.00000237 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.13010233 0.00037327 -0.00030264 -0.00000011 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.20041267 -0.00041328 0.00042743 -0.00000018 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.13447218 -0.00052302 0.00041806 -0.00000022 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.015 0.20478252 -0.00362471 0.00392663 -0.00001423 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.15354097 0.00044292 -0.00044214 -0.00000020 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.015 0.22385130 -0.00033918 0.00046286 -0.00000016 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.15746374 -0.00017184 0.00015084 -0.00000003 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.015 0.22777408 -0.00101669 0.00118177 -0.00000120 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.015 0.18636219 -0.00019784 0.00020583 -0.00000004 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.015 0.25667253 -0.00027457 0.00033727 -0.00000009 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.015 0.18832301 -0.00032775 0.00036668 -0.00000012 VJAIP 2 Mu2.0002 Se1.033 In2.007 In1.015 0.25863334 0.00123503 -0.00154057 -0.00000190 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.015 0.19609073 -0.00013893 0.00013500 -0.00000002 VJAIP 2 Mu2.0002 Se1.034 In2.007 In1.015 0.26640107 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Mu2.0001 Se1.031 In2.008 In1.014 0.11576863 -0.00043109 0.00032052 -0.00000014 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.014 0.18607897 0.00019586 -0.00020179 -0.00000004 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.014 0.14466708 -0.00034724 0.00030729 -0.00000011 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.014 0.21497742 -0.00010690 0.00012799 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.014 0.14662790 0.00036408 -0.00032094 -0.00000012 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.014 0.21693823 -0.00067519 0.00074828 -0.00000051 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.014 0.15439562 0.00020151 -0.00017718 -0.00000004 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.014 0.22470596 -0.00038679 0.00044187 -0.00000017 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.014 0.15811815 0.00084990 -0.00080015 -0.00000068 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.014 0.22842849 -0.00020048 0.00021160 -0.00000004 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.014 0.18459307 -0.00003914 0.00003842 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.014 0.25490340 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Mu2.0001 Se1.025 In2.008 In1.015 0.01213167 0.00104992 -0.00008778 -0.00000009 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.015 0.08244200 0.00076119 -0.00040401 -0.00000031 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.015 0.01743417 -0.00071437 0.00008424 -0.00000006 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.015 0.08774450 -0.00065066 0.00037361 -0.00000024 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.05950177 -0.00059214 0.00023389 -0.00000014 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.015 0.12981211 -0.00032647 0.00025579 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.07342385 -0.00032148 0.00015511 -0.00000005 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.14373419 -0.00085632 0.00070661 -0.00000061 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.07779371 -0.00143702 0.00073380 -0.00000105 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.015 0.14810404 -0.00131581 0.00115577 -0.00000152 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.09686249 -0.00039258 0.00024022 -0.00000009 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.015 0.16717282 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Mu2.0002 Se1.036 In2.008 In1.015 0.23992004 0.00046295 -0.00058140 -0.00000027 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.19536664 0.00034596 -0.00039040 -0.00000014 VJAIP 2 Mu2.0002 Se1.037 In2.008 In1.015 0.26567698 0.00022424 -0.00028268 -0.00000006 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.015 0.20276995 -0.00096882 0.00106018 -0.00000103 VJAIP 2 Mu2.0002 Se1.038 In2.008 In1.015 0.27308028 -0.00118720 0.00143780 -0.00000171 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.015 0.22299247 -0.00040565 0.00046219 -0.00000019 VJAIP 2 Mu2.0002 Se1.039 In2.008 In1.015 0.29330281 -0.00034735 0.00042185 -0.00000015 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.015 0.24287659 0.00007908 -0.00010160 -0.00000001 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.015 0.25746406 0.00027534 -0.00035970 -0.00000010 VJAIP 2 Mu2.0001 Se1.042 In2.008 In1.015 0.26478037 -0.00032179 0.00039503 -0.00000013 VJAIP 2 Mu2.0001 Se1.043 In2.008 In1.015 0.28349341 0.00011693 -0.00016038 -0.00000002 VJAIP 2 Mu2.0001 Se1.044 In2.008 In1.015 0.28889080 0.00029777 -0.00037544 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.016 -0.07938798 -0.00006819 -0.00003568 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.016 -0.00907764 -0.00005834 -0.00000380 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.016 -0.04264040 -0.00058935 -0.00017252 0.00000010 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.016 0.02766993 0.00015487 -0.00002652 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.016 -0.03733790 -0.00000393 -0.00000159 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.016 0.03297243 0.00011989 -0.00002768 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.016 0.00472971 0.00008815 -0.00000279 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.016 0.07504004 0.00004893 -0.00002398 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.016 0.01865179 0.00003997 -0.00000604 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.016 0.08896212 -0.00036213 0.00020131 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.02302164 0.00025624 -0.00004054 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.016 0.09333197 0.00003122 -0.00002469 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.04209042 0.00022047 -0.00006305 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.016 0.11240075 -0.00020513 0.00013886 -0.00000003 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.04601320 0.00010633 -0.00003393 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.016 0.11632353 0.00007395 -0.00005303 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.07491165 0.00014957 -0.00007513 -0.00000001 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.016 0.14522198 -0.00000176 0.00000556 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.016 0.07687246 0.00057280 -0.00029636 -0.00000017 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.016 0.14718280 -0.00025090 0.00021560 -0.00000005 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.016 0.08464019 0.00019020 -0.00010453 -0.00000002 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.016 0.15495052 -0.00021913 0.00019665 -0.00000004 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.08836272 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Mu2.0001 Se1.041 In2.008 In1.016 0.20269199 -0.00024560 0.00028674 -0.00000007 VJAIP 2 Mu2.0002 Se1.041 In2.008 In1.016 0.27300233 -0.00018643 0.00022841 -0.00000004 VJAIP 2 Mu2.0001 Se1.042 In2.008 In1.016 0.21000831 0.00050523 -0.00056414 -0.00000029 VJAIP 2 Mu2.0002 Se1.042 In2.008 In1.016 0.28031864 0.00024179 -0.00031324 -0.00000008 VJAIP 2 Mu2.0001 Se1.043 In2.008 In1.016 0.22872134 -0.00000655 0.00001237 0.00000000 VJAIP 2 Mu2.0002 Se1.043 In2.008 In1.016 0.29903167 -0.00004503 0.00006499 0.00000000 VJAIP 2 Mu2.0001 Se1.044 In2.008 In1.016 0.23411873 -0.00017574 0.00020957 -0.00000004 VJAIP 2 Mu2.0001 Se1.045 In2.008 In1.016 0.25296915 0.00035605 -0.00043808 -0.00000016 VJAIP 2 Mu2.0001 Se1.046 In2.008 In1.016 0.29126388 -0.00043338 0.00056941 -0.00000025 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 -0.11576601 0.00013417 0.00009757 0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.017 -0.04545568 0.00017996 0.00005510 0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.017 -0.07901843 0.00034579 0.00018124 0.00000006 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.017 -0.00870810 0.00032582 0.00001879 0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.017 -0.07371593 -0.00022817 -0.00011091 0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.017 -0.00340560 -0.00036907 -0.00000871 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.017 -0.03164833 -0.00024302 -0.00005205 0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.017 0.03866201 -0.00018997 0.00004840 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.017 -0.01772625 -0.00035731 -0.00004231 0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.017 0.05258409 -0.00041100 0.00013559 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.017 -0.01335639 -0.00056264 -0.00005110 0.00000003 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.017 0.05695394 -0.00070663 0.00026643 -0.00000019 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.017 0.00571239 -0.00025293 0.00000979 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.017 0.07602272 -0.00027096 0.00013212 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.017 0.00963516 -0.00012730 0.00000850 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.017 0.07994550 -0.00020244 0.00010652 -0.00000002 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.017 0.03853361 -0.00009466 0.00002518 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.017 0.10884395 -0.00002242 0.00001316 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.017 0.04049443 -0.00030035 0.00008272 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.017 0.11080476 -0.00017605 0.00011871 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.017 0.04826215 -0.00054604 0.00017746 -0.00000010 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.017 0.11857249 -0.00046231 0.00032850 -0.00000015 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.017 0.05198469 0.00005667 -0.00002067 0.00000000 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.017 0.12229502 0.00009909 -0.00007336 -0.00000001 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.017 0.07845960 0.00002457 -0.00001180 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.017 0.14876994 0.00031273 -0.00028993 -0.00000009 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.10421654 0.00015434 -0.00010974 -0.00000002 VJAIP 2 Mu2.0002 Se1.037 In2.008 In1.017 0.17452688 0.00007260 -0.00007327 -0.00000001 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.017 0.11161985 -0.00055269 0.00038139 -0.00000021 VJAIP 2 Mu2.0002 Se1.038 In2.008 In1.017 0.18193018 -0.00047645 0.00045873 -0.00000022 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.017 0.13184237 -0.00009648 0.00007793 -0.00000001 VJAIP 2 Mu2.0002 Se1.039 In2.008 In1.017 0.20215271 -0.00012344 0.00012659 -0.00000002 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.15172649 0.00006545 -0.00006044 0.00000000 VJAIP 2 Mu2.0002 Se1.040 In2.008 In1.017 0.22203682 -0.00006179 0.00007759 0.00000000 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.017 0.16631396 -0.00015705 0.00014018 -0.00000002 VJAIP 2 Mu2.0002 Se1.041 In2.008 In1.017 0.23662429 -0.00031093 0.00034998 -0.00000011 VJAIP 2 Mu2.0001 Se1.042 In2.008 In1.017 0.17363027 0.00003700 -0.00004072 0.00000000 VJAIP 2 Mu2.0002 Se1.042 In2.008 In1.017 0.24394061 0.00030742 -0.00036224 -0.00000011 VJAIP 2 Mu2.0001 Se1.043 In2.008 In1.017 0.19234331 0.00011616 -0.00011919 -0.00000001 VJAIP 2 Mu2.0002 Se1.043 In2.008 In1.017 0.26265364 0.00005711 -0.00007697 0.00000000 VJAIP 2 Mu2.0001 Se1.044 In2.008 In1.017 0.19774070 0.00028205 -0.00029637 -0.00000008 VJAIP 2 Mu2.0002 Se1.044 In2.008 In1.017 0.26805103 0.00036194 -0.00044006 -0.00000016 VJAIP 2 Mu2.0001 Se1.045 In2.008 In1.017 0.21659111 -0.00065632 0.00073646 -0.00000048 VJAIP 2 Mu2.0002 Se1.045 In2.008 In1.017 0.28690145 -0.00081535 0.00104437 -0.00000085 VJAIP 2 Mu2.0001 Se1.046 In2.008 In1.017 0.25488585 0.00019812 -0.00024025 -0.00000005 VJAIP 2 Mu2.0001 Se1.047 In2.008 In1.017 0.29104882 -0.00028689 0.00037727 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.15098570 0.00043006 -0.00037542 -0.00000016 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.009 0.22129604 -0.00048846 0.00053283 -0.00000026 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.009 0.18773328 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Mu2.0002 Se1.025 In2.009 In1.010 0.22414542 -0.00009639 0.00010912 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.15913759 0.00042980 -0.00039355 -0.00000017 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.010 0.22944792 -0.00019165 0.00022260 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.010 0.20120519 0.00017888 -0.00019281 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.010 0.27151553 -0.00011298 0.00014043 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.010 0.21512727 -0.00005934 0.00006101 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.010 0.28543761 0.00017355 -0.00020800 -0.00000004 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.010 0.21949713 0.00085844 -0.00094488 -0.00000081 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.010 0.28980746 -0.00041617 0.00050319 -0.00000021 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.010 0.23856591 -0.00006638 0.00007796 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.010 0.24248868 0.00029222 -0.00033834 -0.00000010 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.010 0.27138713 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Mu2.0001 Se1.030 In2.009 In1.016 0.02445514 -0.00019914 0.00003528 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.09476547 0.00026767 -0.00016282 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.02837791 0.00040644 -0.00007915 -0.00000003 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.09868825 -0.00040993 0.00025613 -0.00000010 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.05727636 0.00009182 -0.00004309 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.12758670 -0.00002141 0.00002890 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.05923718 -0.00003323 0.00001529 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.12954752 0.00035764 -0.00028926 -0.00000010 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.06700490 0.00000885 -0.00000040 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.13731524 -0.00003622 0.00002791 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.07072744 -0.00036329 0.00016755 -0.00000006 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.14103777 0.00038418 -0.00031352 -0.00000012 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.09720235 -0.00018695 0.00009377 -0.00000002 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.16751269 0.00027961 -0.00024848 -0.00000007 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.12295929 0.00009591 -0.00008183 -0.00000001 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.016 0.19326963 0.00002702 0.00000429 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.13036260 -0.00014984 0.00011056 -0.00000002 VJAIP 2 Mu2.0002 Se1.038 In2.009 In1.016 0.20067293 0.00059640 -0.00063037 -0.00000038 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.15058512 -0.00028211 0.00025378 -0.00000007 VJAIP 2 Mu2.0002 Se1.039 In2.009 In1.016 0.22089546 0.00026042 -0.00028333 -0.00000007 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.17046924 0.00000608 -0.00000551 0.00000000 VJAIP 2 Mu2.0002 Se1.040 In2.009 In1.016 0.24077957 -0.00005554 0.00006760 0.00000000 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.18505671 -0.00014807 0.00013886 -0.00000002 VJAIP 2 Mu2.0002 Se1.041 In2.009 In1.016 0.25536704 -0.00004130 0.00007851 0.00000000 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.016 0.19237302 0.00023797 -0.00025519 -0.00000006 VJAIP 2 Mu2.0002 Se1.042 In2.009 In1.016 0.26268336 0.00013214 -0.00016213 -0.00000002 VJAIP 2 Mu2.0001 Se1.043 In2.009 In1.016 0.21108606 -0.00015156 0.00014584 -0.00000002 VJAIP 2 Mu2.0002 Se1.043 In2.009 In1.016 0.28139639 0.00015081 -0.00016499 -0.00000002 VJAIP 2 Mu2.0001 Se1.044 In2.009 In1.016 0.21648345 0.00023743 -0.00030683 -0.00000007 VJAIP 2 Mu2.0002 Se1.044 In2.009 In1.016 0.28679378 -0.00019849 0.00028001 -0.00000006 VJAIP 2 Mu2.0001 Se1.045 In2.009 In1.016 0.23533387 0.00040051 -0.00045992 -0.00000018 VJAIP 2 Mu2.0001 Se1.046 In2.009 In1.016 0.27362860 0.00034675 -0.00046331 -0.00000016 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 -0.13340129 0.00001538 0.00001707 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 -0.06309096 0.00017793 0.00006907 0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 -0.09665372 0.00003196 0.00002604 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 -0.02634338 0.00004681 0.00000589 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 -0.09135122 0.00000202 0.00000169 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 -0.02104088 -0.00034622 -0.00004759 0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 -0.04928361 -0.00000656 -0.00000195 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.02102673 -0.00028608 0.00003951 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 -0.03536153 0.00012231 0.00003031 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.03494880 -0.00013460 0.00003116 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 -0.03099168 0.00002954 0.00000589 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.03931866 -0.00054872 0.00013972 -0.00000008 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 -0.01192290 0.00012630 0.00001252 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.05838744 0.00000034 0.00001047 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 -0.00800012 -0.00002747 -0.00000153 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.06231021 -0.00015283 0.00006197 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.02089833 -0.00000289 -0.00000037 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.09120867 -0.00007148 0.00004497 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.02285915 -0.00001445 0.00000338 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.09316948 0.00015345 -0.00009626 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.03062687 0.00008768 -0.00001953 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.10093720 -0.00027168 0.00017649 -0.00000005 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.03434940 0.00000481 -0.00000378 0.00000000 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.10465974 0.00021441 -0.00013391 -0.00000003 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.06082432 -0.00008311 0.00002959 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.13113465 0.00002499 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In2.009 In1.017 0.22630532 0.00019631 -0.00021893 -0.00000004 VJAIP 2 Mu2.0001 Se1.043 In2.009 In1.017 0.17470802 0.00017859 -0.00019465 -0.00000003 VJAIP 2 Mu2.0002 Se1.043 In2.009 In1.017 0.24501836 -0.00004389 0.00007530 0.00000000 VJAIP 2 Mu2.0001 Se1.044 In2.009 In1.017 0.18010541 -0.00015675 0.00016100 -0.00000003 VJAIP 2 Mu2.0002 Se1.044 In2.009 In1.017 0.25041575 0.00010730 -0.00012573 -0.00000001 VJAIP 2 Mu2.0001 Se1.045 In2.009 In1.017 0.19895583 0.00000839 -0.00002477 0.00000000 VJAIP 2 Mu2.0002 Se1.045 In2.009 In1.017 0.26926617 -0.00052474 0.00063896 -0.00000034 VJAIP 2 Mu2.0001 Se1.046 In2.009 In1.017 0.23725056 -0.00017186 0.00022757 -0.00000004 VJAIP 2 Mu2.0001 Se1.047 In2.009 In1.017 0.27341353 0.00007684 -0.00009636 -0.00000001 VJAIP 2 Mu2.0001 Se1.048 In2.009 In1.017 0.28524168 0.00002060 -0.00000669 0.00000000 VJAIP 2 Mu2.0001 Se1.049 In2.009 In1.017 0.29562541 -0.00008105 0.00011322 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.27157227 0.00045478 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Se2.014 In1.014 In1.009 0.27905048 -0.00000250 0.00004687 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.24515229 0.00032568 -0.00044615 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.22584813 0.00016731 -0.00019313 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.011 0.29615846 -0.00001603 0.00001530 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.011 0.28284861 -0.00013081 0.00017053 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.18618461 0.00004732 -0.00005658 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.25649495 -0.00011213 0.00012161 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24318509 -0.00011457 0.00014326 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.27016015 -0.00017088 0.00025013 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.13624582 0.00054684 -0.00046341 -0.00000025 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.20655615 -0.00117180 0.00128234 -0.00000150 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.19324630 0.00006199 -0.00005316 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.013 0.26355663 -0.00077736 0.00094365 -0.00000073 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.22022136 -0.00010443 0.00013705 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.014 In1.013 0.29053169 -0.00010229 0.00014968 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.013 0.25100196 0.00058480 -0.00074916 -0.00000044 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.013 0.26722695 -0.00000711 -0.00000317 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.014 In1.013 0.26798265 -0.00029002 0.00037972 -0.00000011 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.10079695 0.00014355 -0.00009916 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.17110729 -0.00057587 0.00056339 -0.00000032 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.15779743 0.00046028 -0.00044764 -0.00000021 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.22810777 -0.00055305 0.00061827 -0.00000034 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.18477249 0.00030497 -0.00035198 -0.00000011 VJAIP 2 Mu2.0002 Se2.016 In1.014 In1.014 0.25508283 -0.00014925 0.00019849 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.21555310 0.00024636 -0.00028519 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In1.014 In1.014 0.28586343 -0.00074261 0.00095327 -0.00000071 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.23177809 0.00027821 -0.00032145 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In1.014 In1.014 0.23253379 0.00010894 -0.00013234 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.014 In1.014 0.28205194 -0.00027469 0.00036574 -0.00000010 VJAIP 2 Mu2.0001 Se2.021 In1.014 In1.014 0.28892905 0.00022389 -0.00031212 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.009 0.26406711 -0.00020242 0.00028268 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.23016892 0.00028749 -0.00036871 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.010 0.28716940 0.00010386 -0.00014460 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.21086476 -0.00000508 0.00000072 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.011 0.28117510 0.00019225 -0.00025349 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.26786524 0.00012468 -0.00015393 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.011 0.29484030 -0.00009950 0.00013254 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.17120125 -0.00024044 0.00025578 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.24151158 -0.00059578 0.00070517 -0.00000042 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22820172 -0.00011884 0.00015677 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29851206 -0.00007083 0.00007258 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.25517678 -0.00029198 0.00039959 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.012 0.28595739 -0.00016801 0.00023664 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.12126245 -0.00011430 0.00008115 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.19157278 -0.00184638 0.00193118 -0.00000357 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.17826293 -0.00015303 0.00015639 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.24857326 0.00016948 -0.00021511 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.20523799 -0.00015436 0.00018614 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.013 0.27554832 0.00076883 -0.00092845 -0.00000071 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.23601859 -0.00009918 0.00010118 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.013 0.25224359 0.00000376 -0.00000043 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.013 0.25299928 -0.00002076 0.00003691 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.08581359 0.00025829 -0.00015016 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.15612392 -0.00077577 0.00070419 -0.00000055 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.14281406 -0.00021107 0.00017588 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.21312440 -0.00023633 0.00026990 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.16978912 -0.00017322 0.00014568 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.014 0.24009946 0.00023038 -0.00024828 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.20056973 0.00016084 -0.00018349 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In1.015 In1.014 0.27088006 -0.00077591 0.00096828 -0.00000075 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.21679472 -0.00042895 0.00049816 -0.00000021 VJAIP 2 Mu2.0002 Se2.018 In1.015 In1.014 0.28710506 -0.00002897 0.00003865 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.21755042 -0.00008043 0.00009231 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.015 In1.014 0.28786076 0.00027155 -0.00034179 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.26706857 0.00050210 -0.00062877 -0.00000032 VJAIP 2 Mu2.0001 Se2.021 In1.015 In1.014 0.27394568 -0.00022481 0.00027810 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.07083022 -0.00029787 0.00013824 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.14114055 -0.00128303 0.00108662 -0.00000139 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.12783070 0.00018791 -0.00015351 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.19814103 0.00037215 -0.00039919 -0.00000015 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.15480576 0.00031621 -0.00030136 -0.00000010 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.22511609 0.00073913 -0.00081370 -0.00000060 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.18558636 -0.00022942 0.00024071 -0.00000006 VJAIP 2 Mu2.0002 Se2.017 In1.015 In1.015 0.25589669 -0.00110609 0.00136922 -0.00000151 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.20181135 0.00022760 -0.00024265 -0.00000006 VJAIP 2 Mu2.0002 Se2.018 In1.015 In1.015 0.27212169 0.00076079 -0.00093953 -0.00000071 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.20256705 0.00018602 -0.00020300 -0.00000004 VJAIP 2 Mu2.0002 Se2.019 In1.015 In1.015 0.27287739 0.00056509 -0.00070246 -0.00000040 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.25208520 -0.00057863 0.00071345 -0.00000041 VJAIP 2 Mu2.0001 Se2.021 In1.015 In1.015 0.25896231 0.00022574 -0.00030329 -0.00000007 VJAIP 2 Mu2.0001 Se2.022 In1.015 In1.015 0.29671124 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0.00017014 -0.00009305 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.15835233 -0.00044342 0.00039761 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.11501706 -0.00000808 0.00001472 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.18532739 -0.00007380 0.00007788 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.14579766 0.00032510 -0.00030541 -0.00000010 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.014 0.21610799 -0.00053189 0.00062043 -0.00000033 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.16202266 0.00017685 -0.00017271 -0.00000003 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.014 0.23233299 -0.00018833 0.00021782 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.16277835 -0.00008125 0.00008889 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.014 0.23308869 0.00001332 -0.00002141 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.21229651 0.00021096 -0.00027570 -0.00000006 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.014 0.28260684 -0.00022192 0.00031855 -0.00000007 VJAIP 2 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0.00013613 -0.00011790 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.20112463 -0.00047296 0.00053878 -0.00000025 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.14703929 -0.00012782 0.00011104 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.015 0.21734962 0.00004517 -0.00005502 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.14779499 -0.00015245 0.00014203 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.015 0.21810532 -0.00001765 0.00001291 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.19731314 0.00037516 -0.00041965 -0.00000016 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.015 0.26762347 -0.00050432 0.00067176 -0.00000034 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.20419024 -0.00029267 0.00034206 -0.00000010 VJAIP 2 Mu2.0002 Se2.021 In1.016 In1.015 0.27450058 -0.00015134 0.00014899 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.015 0.24193918 0.00023959 -0.00028121 -0.00000007 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.015 0.24547256 -0.00004007 0.00004077 0.00000000 VJAIP 2 Mu2.0001 Se2.024 In1.016 In1.015 0.27548107 0.00001365 -0.00001131 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.016 In1.015 0.29065823 -0.00000909 -0.00000088 0.00000000 VJAIP 2 Mu2.0001 Se2.026 In1.016 In1.015 0.29984754 0.00010479 -0.00013283 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 -0.03871392 0.00007068 0.00001909 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.03159642 -0.00019201 0.00004053 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.01828656 0.00018735 -0.00002359 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.08859689 -0.00020693 0.00011017 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.04526162 0.00009263 -0.00003117 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.11557196 -0.00003812 0.00002802 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.07604222 0.00011101 -0.00005593 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.14635256 -0.00020989 0.00019333 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.09226722 0.00008138 -0.00005019 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.16257755 -0.00006260 0.00005889 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.09302292 0.00013682 -0.00008690 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.016 0.16333325 -0.00006932 0.00006615 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.14254107 -0.00003574 0.00003399 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.016 0.21285140 -0.00011514 0.00014741 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.14941817 0.00010949 -0.00010613 -0.00000001 VJAIP 2 Mu2.0002 Se2.021 In1.016 In1.016 0.21972851 -0.00010039 0.00010185 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.18716711 -0.00013310 0.00014183 -0.00000002 VJAIP 2 Mu2.0002 Se2.022 In1.016 In1.016 0.25747744 0.00027237 -0.00033811 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.19070049 0.00009226 -0.00010294 -0.00000001 VJAIP 2 Mu2.0002 Se2.023 In1.016 In1.016 0.26101083 -0.00029798 0.00038203 -0.00000011 VJAIP 2 Mu2.0001 Se2.024 In1.016 In1.016 0.22070901 -0.00002192 0.00001972 0.00000000 VJAIP 2 Mu2.0002 Se2.024 In1.016 In1.016 0.29101934 0.00009418 -0.00013197 -0.00000001 VJAIP 2 Mu2.0001 Se2.025 In1.016 In1.016 0.23588617 0.00012680 -0.00015405 -0.00000002 VJAIP 2 Mu2.0001 Se2.026 In1.016 In1.016 0.24507547 0.00003243 -0.00004089 0.00000000 VJAIP 2 Mu2.0001 Se2.027 In1.016 In1.016 0.26573801 -0.00012872 0.00018962 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.009 0.17291701 -0.00007642 0.00007770 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.009 0.24322735 0.00023315 -0.00028452 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.009 0.22991749 0.00004736 -0.00004498 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.009 0.25689255 -0.00015518 0.00019484 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.009 0.28767315 -0.00009183 0.00012109 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.13901882 0.00010251 -0.00009270 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.010 0.20932915 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Mu2.0001 Se2.016 In1.017 In1.013 0.11408789 -0.00002244 0.00001640 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.18439822 0.00045582 -0.00045526 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.14486849 -0.00012297 0.00010407 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.013 0.21517882 -0.00056988 0.00067058 -0.00000038 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.16109348 0.00002196 -0.00001893 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.013 0.23140382 0.00042301 -0.00049463 -0.00000021 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.16184918 0.00004588 -0.00003967 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.013 0.23215952 0.00039937 -0.00046911 -0.00000019 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.21136733 -0.00008726 0.00009319 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.013 0.28167767 -0.00118973 0.00152809 -0.00000182 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.013 0.21824444 0.00009806 -0.00011531 -0.00000001 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.013 0.28855477 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Mu2.0001 Se2.018 In1.017 In1.014 0.12564462 -0.00024847 0.00019579 -0.00000005 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.014 0.19595496 0.00002891 -0.00003284 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.12640032 -0.00010307 0.00008322 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.014 0.19671065 0.00013473 -0.00014512 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.17591847 0.00037200 -0.00038411 -0.00000014 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.014 0.24622881 -0.00034662 0.00041810 -0.00000014 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.18279558 -0.00004852 0.00006117 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.014 0.25310591 -0.00017509 0.00019457 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.014 0.22054451 0.00054922 -0.00061517 -0.00000034 VJAIP 2 Mu2.0002 Se2.022 In1.017 In1.014 0.29085485 0.00002833 -0.00004678 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.014 0.22407790 0.00018407 -0.00021715 -0.00000004 VJAIP 2 Mu2.0002 Se2.023 In1.017 In1.014 0.29438823 -0.00062185 0.00078724 -0.00000049 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.014 0.25408641 -0.00004199 0.00004963 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.014 0.26926357 -0.00012418 0.00014480 -0.00000002 VJAIP 2 Mu2.0001 Se2.026 In1.017 In1.014 0.27845288 0.00009510 -0.00012692 -0.00000001 VJAIP 2 Mu2.0001 Se2.027 In1.017 In1.014 0.29911541 0.00001049 -0.00000109 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 -0.02031988 -0.00020434 -0.00002801 0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.04999045 -0.00079406 0.00026550 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.03668059 0.00009808 -0.00002514 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.10699093 0.00014811 -0.00010275 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.06365565 0.00021501 -0.00009221 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.13396599 0.00056118 -0.00043910 -0.00000025 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.09443626 -0.00013863 0.00008448 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.16474659 -0.00062444 0.00061293 -0.00000038 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.11066125 0.00019423 -0.00013286 -0.00000003 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.015 0.18097159 0.00055200 -0.00055384 -0.00000031 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.11141695 0.00012233 -0.00008506 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.015 0.18172729 0.00043582 -0.00044291 -0.00000019 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.16093510 -0.00041168 0.00038615 -0.00000016 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.015 0.23124544 -0.00136371 0.00159465 -0.00000217 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.16781221 0.00004228 -0.00005073 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.015 0.23812254 0.00011095 -0.00018585 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.20556114 -0.00037330 0.00040342 -0.00000015 VJAIP 2 Mu2.0002 Se2.022 In1.017 In1.015 0.27587148 -0.00095515 0.00114949 -0.00000110 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.015 0.20909453 -0.00029436 0.00032737 -0.00000010 VJAIP 2 Mu2.0002 Se2.023 In1.017 In1.015 0.27940486 -0.00120834 0.00149826 -0.00000181 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.015 0.23910304 0.00005188 -0.00006009 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.015 0.25428020 0.00005555 -0.00007179 0.00000000 VJAIP 2 Mu2.0001 Se2.026 In1.017 In1.015 0.26346951 -0.00006805 0.00007890 -0.00000001 VJAIP 2 Mu2.0001 Se2.027 In1.017 In1.015 0.28413205 -0.00007614 0.00011314 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 -0.07509195 0.00001781 0.00000980 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 -0.00478162 -0.00019894 -0.00000636 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 -0.01809147 -0.00007181 -0.00000852 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.05221886 -0.00009759 0.00003206 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.00888359 -0.00007554 0.00000462 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.07919392 0.00008701 -0.00004428 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.03966419 -0.00001867 0.00000433 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.10997452 -0.00014798 0.00011028 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.05588919 -0.00008557 0.00003206 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.12619952 0.00004723 -0.00003816 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.05664488 -0.00007583 0.00002995 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.12695522 0.00004548 -0.00003815 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.10616304 0.00010261 -0.00006963 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.17647337 -0.00022238 0.00023694 -0.00000005 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.11304014 0.00000381 0.00000064 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.016 0.18335048 -0.00017912 0.00015958 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.15078908 0.00022978 -0.00020223 -0.00000005 VJAIP 2 Mu2.0002 Se2.022 In1.017 In1.016 0.22109941 -0.00001593 0.00001420 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.15432246 0.00006709 -0.00006357 0.00000000 VJAIP 2 Mu2.0002 Se2.023 In1.017 In1.016 0.22463279 -0.00049702 0.00057617 -0.00000029 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.016 0.18433097 -0.00000724 0.00000588 0.00000000 VJAIP 2 Mu2.0002 Se2.024 In1.017 In1.016 0.25464131 0.00013851 -0.00017415 -0.00000002 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.016 0.19950813 -0.00002829 0.00002406 0.00000000 VJAIP 2 Mu2.0002 Se2.025 In1.017 In1.016 0.26981847 -0.00004300 0.00006000 0.00000000 VJAIP 2 Mu2.0001 Se2.026 In1.017 In1.016 0.20869744 -0.00000149 0.00000006 0.00000000 VJAIP 2 Mu2.0002 Se2.026 In1.017 In1.016 0.27900778 0.00005961 -0.00007206 0.00000000 VJAIP 2 Mu2.0001 Se2.027 In1.017 In1.016 0.22935998 -0.00001648 0.00002918 0.00000000 VJAIP 2 Mu2.0002 Se2.027 In1.017 In1.016 0.29967031 0.00005082 -0.00007643 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 -0.11146999 -0.00007500 -0.00005316 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 -0.04115965 -0.00027170 -0.00007520 0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 -0.05446951 0.00003714 0.00001438 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.01584083 0.00004283 -0.00000504 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 -0.02749445 0.00009195 0.00001743 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.04281589 0.00017680 -0.00004782 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.00328616 -0.00004227 0.00000097 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.07359649 -0.00021492 0.00010807 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.01951115 0.00008867 -0.00001162 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.08982149 0.00018699 -0.00010629 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.02026685 0.00005947 -0.00000818 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.09057719 0.00015642 -0.00009027 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.06978500 -0.00016408 0.00007570 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.14009534 -0.00045882 0.00038730 -0.00000018 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.07666211 -0.00001348 0.00000359 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.14697244 0.00006666 -0.00007906 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.11441104 -0.00018996 0.00013276 -0.00000003 VJAIP 2 Mu2.0002 Se2.022 In1.017 In1.017 0.18472138 -0.00033528 0.00032233 -0.00000011 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.11794443 -0.00014747 0.00010824 -0.00000002 VJAIP 2 Mu2.0002 Se2.023 In1.017 In1.017 0.18825476 -0.00036574 0.00036905 -0.00000013 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.14795294 0.00003560 -0.00003086 0.00000000 VJAIP 2 Mu2.0002 Se2.024 In1.017 In1.017 0.21826327 0.00011369 -0.00012932 -0.00000001 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.16313010 0.00002776 -0.00002771 0.00000000 VJAIP 2 Mu2.0002 Se2.025 In1.017 In1.017 0.23344043 -0.00006419 0.00008176 -0.00000001 VJAIP 2 Mu2.0001 Se2.026 In1.017 In1.017 0.17231941 -0.00000168 0.00000080 0.00000000 VJAIP 2 Mu2.0002 Se2.026 In1.017 In1.017 0.24262974 -0.00008883 0.00010931 -0.00000001 VJAIP 2 Mu2.0001 Se2.027 In1.017 In1.017 0.19298194 -0.00002947 0.00003762 0.00000000 VJAIP 2 Mu2.0002 Se2.027 In1.017 In1.017 0.26329228 0.00008749 -0.00011806 -0.00000001 VJAIP 2 Mu2.0001 Se2.028 In1.017 In1.017 0.28077395 -0.00001931 0.00002309 0.00000000 VJAIP 2 Mu2.0001 Se2.029 In1.017 In1.017 0.29347293 -0.00011619 0.00015516 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29284788 0.00015048 -0.00028661 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.004 0.22321189 0.00038620 -0.00041653 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.004 0.29352222 0.00075438 -0.00085929 -0.00000065 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.004 0.28021237 -0.00018654 0.00029078 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.19585916 -0.00058341 0.00061780 -0.00000036 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.005 0.26616950 -0.00105507 0.00138479 -0.00000146 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.25285964 0.00016061 -0.00020736 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.005 0.27983470 0.00037197 -0.00055145 -0.00000021 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.09887045 -0.00077177 0.00046583 -0.00000036 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.16918078 -0.00261241 0.00245302 -0.00000641 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.15587093 0.00081453 -0.00080489 -0.00000066 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.22618126 0.00024666 -0.00040921 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.18284599 0.00076039 -0.00080955 -0.00000062 VJAIP 2 Mu2.0002 Se2.016 In2.006 In2.006 0.25315632 0.00074588 -0.00087407 -0.00000065 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.21362659 -0.00060635 0.00072830 -0.00000044 VJAIP 2 Mu2.0002 Se2.017 In2.006 In2.006 0.28393693 -0.00257430 0.00342258 -0.00000881 VJAIP 2 Mu2.0001 Se2.018 In2.006 In2.006 0.22985159 0.00014437 -0.00015374 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In2.006 In2.006 0.23060729 0.00100324 -0.00114015 -0.00000114 VJAIP 2 Mu2.0001 Se2.020 In2.006 In2.006 0.28012544 -0.00176632 0.00227426 -0.00000402 VJAIP 2 Mu2.0001 Se2.021 In2.006 In2.006 0.28700254 0.00063292 -0.00084546 -0.00000054 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.004 0.20896563 -0.00038103 0.00044361 -0.00000017 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.004 0.27927596 -0.00068298 0.00082253 -0.00000056 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.004 0.26596611 -0.00007991 0.00011695 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.004 0.29294117 -0.00040652 0.00053316 -0.00000022 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.18161291 -0.00051070 0.00053741 -0.00000027 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.005 0.25192324 -0.00008566 0.00012965 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.23861339 -0.00013621 0.00019254 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.005 0.26558845 -0.00000078 -0.00003644 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.005 0.29636905 -0.00004232 -0.00002252 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.08462419 -0.00083029 0.00047314 -0.00000039 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.15493453 0.00353337 -0.00313629 -0.00001108 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.14162467 0.00080004 -0.00070111 -0.00000056 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.21193501 0.00031378 -0.00029033 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.16859973 0.00085361 -0.00084321 -0.00000072 VJAIP 2 Mu2.0002 Se2.016 In2.007 In2.006 0.23891007 -0.00049123 0.00042304 -0.00000021 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.19938033 -0.00066502 0.00077059 -0.00000051 VJAIP 2 Mu2.0002 Se2.017 In2.007 In2.006 0.26969067 0.00338104 -0.00434489 -0.00001469 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.006 0.21560533 0.00005754 -0.00005575 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In2.007 In2.006 0.28591567 -0.00104179 0.00128815 -0.00000134 VJAIP 2 Mu2.0001 Se2.019 In2.007 In2.006 0.21636103 0.00098059 -0.00111574 -0.00000109 VJAIP 2 Mu2.0002 Se2.019 In2.007 In2.006 0.28667136 -0.00129183 0.00158015 -0.00000204 VJAIP 2 Mu2.0001 Se2.020 In2.007 In2.006 0.26587918 -0.00183425 0.00234313 -0.00000430 VJAIP 2 Mu2.0001 Se2.021 In2.007 In2.006 0.27275629 0.00016756 -0.00025502 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.07037794 0.00053753 -0.00025534 -0.00000014 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.14068827 -0.00259697 0.00216399 -0.00000562 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.12737842 0.00064590 -0.00052573 -0.00000034 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.19768875 -0.00073045 0.00076380 -0.00000056 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.15435348 0.00064098 -0.00066022 -0.00000042 VJAIP 2 Mu2.0002 Se2.016 In2.007 In2.007 0.22466381 0.00009824 0.00004132 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.18513408 0.00061420 -0.00067954 -0.00000042 VJAIP 2 Mu2.0002 Se2.017 In2.007 In2.007 0.25544441 -0.00249661 0.00311735 -0.00000778 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.007 0.20135907 -0.00009959 0.00010916 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In2.007 In2.007 0.27166941 0.00039185 -0.00049173 -0.00000019 VJAIP 2 Mu2.0001 Se2.019 In2.007 In2.007 0.20211477 0.00008256 -0.00007818 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.007 In2.007 0.27242511 0.00127679 -0.00158383 -0.00000202 VJAIP 2 Mu2.0001 Se2.020 In2.007 In2.007 0.25163292 -0.00008382 0.00011424 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.007 In2.007 0.25851003 -0.00054702 0.00061757 -0.00000034 VJAIP 2 Mu2.0001 Se2.022 In2.007 In2.007 0.29625897 -0.00005588 0.00007296 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.007 In2.007 0.29979235 0.00078346 -0.00100443 -0.00000079 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.15228715 0.00015138 -0.00013432 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.004 0.22259749 -0.00035301 0.00039984 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.20928763 -0.00029305 0.00031467 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.004 0.27959797 0.00047956 -0.00060547 -0.00000029 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.004 0.23626269 0.00029597 -0.00035222 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.004 0.26704329 0.00019172 -0.00023688 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.004 0.28326829 0.00053727 -0.00069031 -0.00000037 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.004 0.28402399 0.00057056 -0.00074308 -0.00000042 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.12493443 -0.00013637 0.00010743 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.19524476 0.00019883 -0.00020202 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.18193491 0.00003245 -0.00001998 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.25224524 -0.00008454 0.00009008 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.20890997 -0.00008124 0.00007917 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.005 0.27922030 0.00000703 0.00000262 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.005 0.23969057 -0.00008290 0.00011141 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.005 0.25591557 -0.00004727 0.00005519 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.005 0.25667127 -0.00003080 0.00003343 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.02794572 -0.00009983 0.00001850 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.09825605 0.00074455 -0.00045597 -0.00000034 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.08494619 0.00100871 -0.00055369 -0.00000056 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.15525653 -0.00050025 0.00044256 -0.00000022 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.11192125 0.00069220 -0.00049381 -0.00000034 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.18223159 -0.00041690 0.00040218 -0.00000017 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.14270186 0.00017971 -0.00015747 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.006 0.21301219 0.00055198 -0.00062778 -0.00000035 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.15892685 -0.00033344 0.00030274 -0.00000010 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.006 0.22923719 -0.00085831 0.00096620 -0.00000083 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.15968255 0.00101002 -0.00094414 -0.00000095 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.006 0.22999289 -0.00015247 0.00016368 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.20920070 -0.00110789 0.00122585 -0.00000136 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.006 0.27951104 0.00133956 -0.00165307 -0.00000221 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.006 0.21607781 -0.00034851 0.00036545 -0.00000013 VJAIP 2 Mu2.0002 Se2.021 In2.008 In2.006 0.28638814 -0.00051915 0.00068163 -0.00000035 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.006 0.25382674 0.00106708 -0.00129444 -0.00000138 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.006 0.25736013 0.00167809 -0.00204960 -0.00000344 VJAIP 2 Mu2.0001 Se2.024 In2.008 In2.006 0.28736864 -0.00048039 0.00063852 -0.00000031 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.01369946 -0.00079594 0.00007557 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.08400979 -0.00076576 0.00040861 -0.00000031 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.07069994 0.00049174 -0.00023002 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.14101027 0.00109582 -0.00090094 -0.00000099 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.09767500 0.00060979 -0.00037943 -0.00000023 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.16798533 0.00078914 -0.00074445 -0.00000059 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.12845560 -0.00061806 0.00049964 -0.00000031 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.007 0.19876594 -0.00033643 0.00036656 -0.00000012 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.14468060 -0.00028372 0.00024686 -0.00000007 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.007 0.21499093 0.00095758 -0.00104385 -0.00000100 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.14543630 0.00102900 -0.00090015 -0.00000093 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.007 0.21574663 0.00038472 -0.00042813 -0.00000016 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.19495445 -0.00148377 0.00159229 -0.00000236 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.007 0.26526478 -0.00180127 0.00217988 -0.00000393 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.20183155 -0.00007554 0.00005448 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In2.008 In2.007 0.27214189 0.00028642 -0.00036733 -0.00000011 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.007 0.23958049 0.00159996 -0.00191803 -0.00000307 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.007 0.24311387 0.00034356 -0.00040982 -0.00000014 VJAIP 2 Mu2.0001 Se2.024 In2.008 In2.007 0.27312238 -0.00003682 0.00005977 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In2.008 In2.007 0.28829954 -0.00053978 0.00070661 -0.00000038 VJAIP 2 Mu2.0001 Se2.026 In2.008 In2.007 0.29748885 0.00074145 -0.00095612 -0.00000071 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 -0.04297902 -0.00082701 -0.00024087 0.00000020 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.02733132 -0.00045012 0.00008336 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.01402146 0.00136843 -0.00012976 -0.00000018 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.08433179 0.00018166 -0.00010573 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.04099652 0.00103381 -0.00028549 -0.00000030 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.11130685 0.00020799 -0.00013988 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.07177712 -0.00037912 0.00018271 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.14208746 -0.00041029 0.00035371 -0.00000015 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.08800212 0.00045795 -0.00026073 -0.00000012 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.15831245 0.00019087 -0.00017302 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.08875782 0.00097503 -0.00055930 -0.00000055 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.008 0.15906815 0.00029476 -0.00027106 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.13827597 -0.00222696 0.00185835 -0.00000414 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.008 0.20858630 -0.00077794 0.00086356 -0.00000067 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.14515307 0.00008036 -0.00009922 -0.00000001 VJAIP 2 Mu2.0002 Se2.021 In2.008 In2.008 0.21546341 0.00028468 -0.00034096 -0.00000010 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.18290201 -0.00040357 0.00039594 -0.00000016 VJAIP 2 Mu2.0002 Se2.022 In2.008 In2.008 0.25321234 0.00001608 -0.00002554 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.18643539 0.00073221 -0.00074762 -0.00000055 VJAIP 2 Mu2.0002 Se2.023 In2.008 In2.008 0.25674573 -0.00016546 0.00018489 -0.00000003 VJAIP 2 Mu2.0001 Se2.024 In2.008 In2.008 0.21644390 -0.00019363 0.00024840 -0.00000005 VJAIP 2 Mu2.0002 Se2.024 In2.008 In2.008 0.28675424 0.00017442 -0.00021634 -0.00000004 VJAIP 2 Mu2.0001 Se2.025 In2.008 In2.008 0.23162107 0.00058296 -0.00068221 -0.00000040 VJAIP 2 Mu2.0001 Se2.026 In2.008 In2.008 0.24081037 0.00005971 -0.00005883 0.00000000 VJAIP 2 Mu2.0001 Se2.027 In2.008 In2.008 0.26147291 -0.00093786 0.00115992 -0.00000109 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.13465187 -0.00009964 0.00009968 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.004 0.20496220 -0.00012929 0.00015271 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.19165235 -0.00013291 0.00015774 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.004 0.26196268 -0.00046328 0.00055645 -0.00000026 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.004 0.21862741 -0.00018121 0.00021263 -0.00000004 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.004 0.28893774 0.00026037 -0.00020084 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.004 0.24940801 -0.00008183 0.00009112 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.004 0.26563301 -0.00011273 0.00014963 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.004 0.26638871 -0.00025888 0.00034338 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.10729915 -0.00045423 0.00030880 -0.00000014 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.17760948 -0.00005217 0.00009693 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.16429963 -0.00000834 0.00001711 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.23460996 0.00051157 -0.00054188 -0.00000028 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.19127469 0.00012794 -0.00018799 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.005 0.26158502 -0.00020235 0.00043706 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.22205529 -0.00015141 0.00011934 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.005 0.29236562 -0.00018857 0.00037623 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.005 0.23828028 0.00018721 -0.00022549 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.005 0.23903598 0.00032397 -0.00039346 -0.00000013 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.005 0.28855413 -0.00054126 0.00068216 -0.00000037 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.005 0.29543124 0.00072640 -0.00093931 -0.00000068 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.01031043 -0.00064798 0.00004482 -0.00000003 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.08062077 0.00098587 -0.00051099 -0.00000050 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.06731091 0.00058765 -0.00027426 -0.00000016 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.13762125 0.00042523 -0.00033939 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.09428597 0.00054289 -0.00034448 -0.00000019 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.16459631 -0.00013149 0.00003291 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.12506657 -0.00052990 0.00043304 -0.00000023 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.006 0.19537691 0.00105004 -0.00117717 -0.00000124 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.14129157 0.00010488 -0.00008478 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.006 0.21160190 -0.00022035 0.00021753 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.14204727 0.00072940 -0.00062525 -0.00000046 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.006 0.21235760 -0.00031805 0.00029953 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.19156542 -0.00137919 0.00148008 -0.00000204 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.006 0.26187576 0.00096950 -0.00118832 -0.00000115 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.19844253 0.00025335 -0.00030783 -0.00000008 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.006 0.26875286 -0.00065028 0.00074556 -0.00000048 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.006 0.23619146 0.00052865 -0.00063873 -0.00000034 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.006 0.23972484 0.00028851 -0.00032468 -0.00000009 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.006 0.26973336 0.00021082 -0.00022671 -0.00000005 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.006 0.28491052 -0.00006694 0.00009201 -0.00000001 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.006 0.29409983 0.00025445 -0.00030533 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 -0.00393582 0.00026537 0.00000724 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.06637451 -0.00105516 0.00046244 -0.00000049 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.05306466 0.00060175 -0.00022284 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.12337499 -0.00069638 0.00052185 -0.00000036 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.08003972 0.00050240 -0.00030466 -0.00000015 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.15035005 0.00008215 0.00002307 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.11082032 0.00036563 -0.00028174 -0.00000010 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.18113065 -0.00108249 0.00114705 -0.00000124 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.12704531 -0.00005299 0.00003778 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.007 0.19735565 0.00007975 -0.00008172 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.12780101 0.00014397 -0.00011481 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.007 0.19811135 0.00063992 -0.00066522 -0.00000043 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.17731916 -0.00033063 0.00034692 -0.00000011 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.007 0.24762950 -0.00093806 0.00112326 -0.00000105 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.18419627 -0.00056039 0.00052402 -0.00000029 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.007 0.25450660 0.00042803 -0.00048958 -0.00000021 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.007 0.22194520 -0.00000430 0.00000843 0.00000000 VJAIP 2 Mu2.0002 Se2.022 In2.009 In2.007 0.29225554 0.00155846 -0.00194676 -0.00000303 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.007 0.22547859 0.00070881 -0.00081221 -0.00000058 VJAIP 2 Mu2.0002 Se2.023 In2.009 In2.007 0.29578892 -0.00112104 0.00138212 -0.00000155 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.007 0.25548710 -0.00056561 0.00066743 -0.00000038 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.007 0.27066426 0.00070475 -0.00093279 -0.00000066 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.007 0.27985357 0.00007898 -0.00012085 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 -0.06061430 -0.00031736 -0.00013173 0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.00969603 -0.00019144 0.00001220 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 -0.00361382 0.00030871 0.00000756 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.06669651 0.00040959 -0.00017254 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.02336124 0.00036686 -0.00005819 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.09367157 0.00028958 -0.00016977 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.05414184 -0.00018729 0.00007002 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.12445217 -0.00002676 0.00002148 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.07036684 -0.00020251 0.00009274 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.14067717 0.00029057 -0.00023434 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.07112253 0.00063275 -0.00029885 -0.00000019 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.14143287 0.00014243 -0.00011896 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.12064069 -0.00076680 0.00057647 -0.00000044 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.19095102 -0.00056362 0.00056966 -0.00000032 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.12751779 -0.00034002 0.00025181 -0.00000009 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.008 0.19782813 -0.00002754 0.00003058 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.16526673 0.00098663 -0.00094974 -0.00000094 VJAIP 2 Mu2.0002 Se2.022 In2.009 In2.008 0.23557706 -0.00052715 0.00058569 -0.00000031 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.16880011 0.00042537 -0.00040765 -0.00000017 VJAIP 2 Mu2.0002 Se2.023 In2.009 In2.008 0.23911044 0.00014152 -0.00015917 -0.00000002 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.008 0.19880862 0.00014226 -0.00014416 -0.00000002 VJAIP 2 Mu2.0002 Se2.024 In2.009 In2.008 0.26911896 -0.00003980 0.00006328 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.008 0.21398578 -0.00017350 0.00020244 -0.00000004 VJAIP 2 Mu2.0002 Se2.025 In2.009 In2.008 0.28429612 0.00036751 -0.00045148 -0.00000017 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.008 0.22317509 0.00044033 -0.00050266 -0.00000022 VJAIP 2 Mu2.0002 Se2.026 In2.009 In2.008 0.29348543 -0.00020884 0.00026206 -0.00000005 VJAIP 2 Mu2.0001 Se2.027 In2.009 In2.008 0.24383763 -0.00027331 0.00032137 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 -0.07824958 0.00005630 0.00003438 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 -0.00793925 -0.00025613 -0.00001437 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 -0.02124910 0.00035057 0.00005193 0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.04906123 -0.00025810 0.00008160 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.00572596 0.00023533 -0.00001104 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.07603629 -0.00000773 0.00002543 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.03650656 0.00017683 -0.00004865 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.10681689 -0.00031404 0.00022515 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.05273155 0.00005709 -0.00002294 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.12304189 -0.00003536 0.00002918 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.05348725 0.00022269 -0.00008466 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.12379759 0.00010675 -0.00007255 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.10300540 -0.00019911 0.00013159 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.17331574 -0.00022891 0.00023039 -0.00000005 VJAIP 2 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0.00000583 -0.00000275 0.00000000 VJAIM 1 Mu1.0004 Se2.021 In2.007 In1.017 0.24049391 -0.00066770 0.00074200 -0.00000050 VJAIM 1 Mu1.0001 Se2.022 In2.007 In1.017 0.20564460 -0.00035765 0.00038925 -0.00000014 VJAIM 1 Mu1.0002 Se2.022 In2.007 In1.017 0.22024309 0.00070703 -0.00082108 -0.00000058 VJAIM 1 Mu1.0003 Se2.022 In2.007 In1.017 0.23586199 -0.00001785 0.00001021 0.00000000 VJAIM 1 Mu1.0004 Se2.022 In2.007 In1.017 0.27824285 -0.00105361 0.00128418 -0.00000135 VJAIM 1 Mu1.0001 Se2.023 In2.007 In1.017 0.20917798 0.00065634 -0.00071370 -0.00000047 VJAIM 1 Mu1.0002 Se2.023 In2.007 In1.017 0.22377648 0.00021066 -0.00023558 -0.00000005 VJAIM 1 Mu1.0003 Se2.023 In2.007 In1.017 0.23939538 -0.00002699 0.00002956 0.00000000 VJAIM 1 Mu1.0004 Se2.023 In2.007 In1.017 0.28177623 -0.00055210 0.00071501 -0.00000039 VJAIM 1 Mu1.0001 Se2.024 In2.007 In1.017 0.23918650 -0.00065093 0.00076664 -0.00000050 VJAIM 1 Mu1.0002 Se2.024 In2.007 In1.017 0.25378499 0.00012261 -0.00016167 -0.00000002 VJAIM 1 Mu1.0003 Se2.024 In2.007 In1.017 0.26940389 0.00000927 -0.00000640 0.00000000 VJAIM 1 Mu1.0001 Se2.025 In2.007 In1.017 0.25436366 0.00082090 -0.00101674 -0.00000083 VJAIM 1 Mu1.0002 Se2.025 In2.007 In1.017 0.26896215 -0.00021238 0.00032310 -0.00000007 VJAIM 1 Mu1.0003 Se2.025 In2.007 In1.017 0.28458105 -0.00003814 0.00004086 0.00000000 VJAIM 1 Mu1.0001 Se2.026 In2.007 In1.017 0.26355296 -0.00006423 0.00007729 0.00000000 VJAIM 1 Mu1.0002 Se2.026 In2.007 In1.017 0.27815146 0.00005083 -0.00005741 0.00000000 VJAIM 1 Mu1.0003 Se2.026 In2.007 In1.017 0.29377036 -0.00001279 0.00000942 0.00000000 VJAIM 1 Mu1.0001 Se2.027 In2.007 In1.017 0.28421550 -0.00095939 0.00128115 -0.00000123 VJAIM 1 Mu1.0002 Se2.027 In2.007 In1.017 0.29881399 0.00013571 -0.00025604 -0.00000003 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.009 0.20747209 -0.00036941 0.00040913 -0.00000015 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.009 0.22207058 0.00000234 -0.00000493 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.009 0.23768948 0.00000565 -0.00000683 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.009 0.28007034 -0.00061382 0.00071987 -0.00000044 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.009 0.26447257 0.00059048 -0.00074085 -0.00000044 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.009 0.27907106 -0.00005542 0.00007081 0.00000000 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.009 0.29468996 -0.00001550 0.00001852 0.00000000 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.009 0.29144763 -0.00083283 0.00104670 -0.00000087 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.010 0.17357390 -0.00017030 0.00018076 -0.00000003 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.010 0.18817239 -0.00000356 -0.00000158 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.010 0.20379129 0.00000733 -0.00000819 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.010 0.24617214 -0.00021649 0.00024074 -0.00000005 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.010 0.23057437 0.00010094 -0.00011611 -0.00000001 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.010 0.24517287 -0.00001951 0.00002361 0.00000000 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.010 0.26079177 -0.00001417 0.00001607 0.00000000 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.010 0.25754944 -0.00047739 0.00058459 -0.00000028 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.010 0.27214793 0.00003286 -0.00004027 0.00000000 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.010 0.28776683 -0.00001302 0.00001497 0.00000000 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.010 0.28833004 -0.00025237 0.00032588 -0.00000008 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.011 0.15426974 -0.00041382 0.00037486 -0.00000016 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.011 0.16886823 -0.00046071 0.00043585 -0.00000020 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.011 0.18448713 -0.00007623 0.00007812 -0.00000001 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.011 0.22686799 0.00041131 -0.00045779 -0.00000019 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.011 0.21127022 0.00066534 -0.00074621 -0.00000050 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.011 0.22586871 0.00072820 -0.00083551 -0.00000061 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.011 0.24148761 0.00011721 -0.00014128 -0.00000002 VJAIM 1 Mu1.0004 Se2.015 In2.008 In1.011 0.28386846 -0.00076570 0.00094535 -0.00000072 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.011 0.23824528 -0.00040608 0.00046645 -0.00000019 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.011 0.25284377 0.00058835 -0.00071580 -0.00000042 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.011 0.26846267 0.00007749 -0.00010079 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.011 0.26902588 -0.00043309 0.00052525 -0.00000023 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.011 0.28362437 -0.00020359 0.00026025 -0.00000005 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.011 0.29924327 -0.00004126 0.00005509 0.00000000 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.011 0.28525088 -0.00065088 0.00081010 -0.00000053 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.011 0.29984937 0.00028722 -0.00036415 -0.00000010 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.011 0.28600658 -0.00091919 0.00114487 -0.00000105 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.11460622 -0.00031530 0.00023942 -0.00000008 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.012 0.12920472 -0.00021714 0.00017846 -0.00000004 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.012 0.14482362 -0.00002544 0.00002324 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.012 0.18720447 0.00027204 -0.00026279 -0.00000007 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.012 0.17160670 0.00001747 -0.00003917 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.012 0.18620519 0.00030730 -0.00033233 -0.00000010 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.012 0.20182409 0.00003086 -0.00003614 0.00000000 VJAIM 1 Mu1.0004 Se2.015 In2.008 In1.012 0.24420495 -0.00020630 0.00023729 -0.00000005 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.012 0.19858176 -0.00027622 0.00028083 -0.00000008 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.012 0.21318026 0.00013994 -0.00015553 -0.00000002 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.012 0.22879915 0.00000878 -0.00001174 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.008 In1.012 0.27118001 0.00004303 -0.00005366 0.00000000 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.012 0.22936237 -0.00017111 0.00021649 -0.00000004 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.012 0.24396086 -0.00012796 0.00015926 -0.00000002 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.012 0.25957976 -0.00001478 0.00001896 0.00000000 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.012 0.24558736 -0.00020335 0.00022068 -0.00000004 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.012 0.26018585 0.00010166 -0.00012408 -0.00000001 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.012 0.27580475 0.00000573 -0.00000774 0.00000000 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.012 0.24634306 0.00003751 -0.00005023 0.00000000 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.012 0.26094155 0.00014174 -0.00017440 -0.00000002 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.012 0.27656045 0.00001198 -0.00001677 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.012 0.29586121 -0.00022804 0.00033242 -0.00000008 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.06466743 -0.00085411 0.00035109 -0.00000030 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.013 0.07926592 0.00006552 -0.00003206 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.013 0.09488482 -0.00000252 0.00000132 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.013 0.13726567 0.00159815 -0.00125674 -0.00000201 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.12166790 -0.00060101 0.00046490 -0.00000028 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.013 0.13626640 -0.00001573 0.00001254 0.00000000 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.013 0.15188530 -0.00001744 0.00001509 0.00000000 VJAIM 1 Mu1.0004 Se2.015 In2.008 In1.013 0.19426615 -0.00218669 0.00223115 -0.00000488 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.013 0.14864297 -0.00010756 0.00011200 -0.00000001 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.013 0.16324146 -0.00003920 0.00003544 0.00000000 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.013 0.17886036 -0.00000886 0.00000922 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.008 In1.013 0.22124121 -0.00159553 0.00178603 -0.00000285 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.013 0.17942357 -0.00090650 0.00091130 -0.00000083 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.013 0.19402206 0.00006385 -0.00006439 0.00000000 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.013 0.20964096 -0.00000561 0.00000498 0.00000000 VJAIM 1 Mu1.0004 Se2.017 In2.008 In1.013 0.25202181 0.00087008 -0.00102767 -0.00000089 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.013 0.19564856 0.00019259 -0.00020229 -0.00000004 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.013 0.21024706 0.00035112 -0.00043862 -0.00000015 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.013 0.22586596 0.00003154 -0.00003888 0.00000000 VJAIM 1 Mu1.0004 Se2.018 In2.008 In1.013 0.26824681 -0.00070829 0.00085215 -0.00000060 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.013 0.19640426 0.00024269 -0.00025153 -0.00000006 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.013 0.21100276 -0.00031239 0.00037486 -0.00000012 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.013 0.22662165 -0.00002801 0.00003509 0.00000000 VJAIM 1 Mu1.0004 Se2.019 In2.008 In1.013 0.26900251 -0.00159405 0.00191947 -0.00000306 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.013 0.24592241 -0.00054329 0.00061960 -0.00000034 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.013 0.26052091 0.00012045 -0.00013774 -0.00000002 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.013 0.27613981 0.00001293 -0.00001765 0.00000000 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.013 0.25279952 0.00020401 -0.00026333 -0.00000005 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.013 0.26739801 0.00023222 -0.00031378 -0.00000007 VJAIM 1 Mu1.0003 Se2.021 In2.008 In1.013 0.28301691 0.00001518 -0.00001998 0.00000000 VJAIM 1 Mu1.0001 Se2.022 In2.008 In1.013 0.29054845 0.00052588 -0.00067996 -0.00000036 VJAIM 1 Mu1.0001 Se2.023 In2.008 In1.013 0.29408184 -0.00127623 0.00165400 -0.00000211 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.014 0.02921856 -0.00085440 0.00016419 -0.00000014 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.014 0.04381706 -0.00044618 0.00012776 -0.00000006 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.014 0.05943596 -0.00000673 0.00000508 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.014 0.10181681 -0.00048476 0.00029192 -0.00000014 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.014 0.08621904 0.00001500 0.00000131 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.014 0.10081753 0.00083169 -0.00053526 -0.00000045 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.014 0.11643643 0.00000596 -0.00001447 0.00000000 VJAIM 1 Mu1.0004 Se2.015 In2.008 In1.014 0.15881729 0.00112970 -0.00100645 -0.00000114 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.014 0.11319410 0.00030092 -0.00020859 -0.00000006 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.014 0.12779260 0.00061015 -0.00049010 -0.00000030 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.014 0.14341149 0.00001492 -0.00002432 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.008 In1.014 0.18579235 0.00081622 -0.00081853 -0.00000067 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.014 0.14397471 -0.00079674 0.00068220 -0.00000054 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.014 0.15857320 -0.00017785 0.00016001 -0.00000003 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.014 0.17419210 -0.00000478 0.00000829 0.00000000 VJAIM 1 Mu1.0004 Se2.017 In2.008 In1.014 0.21657295 -0.00016443 0.00016631 -0.00000003 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.014 0.16019970 0.00003317 -0.00002511 0.00000000 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.014 0.17479819 0.00026442 -0.00026316 -0.00000007 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.014 0.19041709 -0.00000182 -0.00000423 0.00000000 VJAIM 1 Mu1.0004 Se2.018 In2.008 In1.014 0.23279795 -0.00064240 0.00073733 -0.00000047 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.014 0.16095540 0.00038558 -0.00037283 -0.00000014 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.014 0.17555389 0.00054886 -0.00054763 -0.00000030 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.014 0.19117279 0.00001416 -0.00002810 0.00000000 VJAIM 1 Mu1.0004 Se2.019 In2.008 In1.014 0.23355365 0.00131451 -0.00147888 -0.00000194 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.014 0.21047355 -0.00108823 0.00119294 -0.00000130 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.014 0.22507204 -0.00128026 0.00148730 -0.00000190 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.014 0.24069094 -0.00002146 0.00006128 0.00000000 VJAIM 1 Mu1.0004 Se2.020 In2.008 In1.014 0.28307180 -0.00161729 0.00196760 -0.00000318 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.014 0.21735066 0.00004951 -0.00005817 0.00000000 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.014 0.23194915 0.00003951 -0.00004640 0.00000000 VJAIM 1 Mu1.0003 Se2.021 In2.008 In1.014 0.24756805 0.00000247 -0.00000838 0.00000000 VJAIM 1 Mu1.0004 Se2.021 In2.008 In1.014 0.28994890 -0.00035980 0.00044148 -0.00000016 VJAIM 1 Mu1.0001 Se2.022 In2.008 In1.014 0.25509959 0.00087768 -0.00109233 -0.00000096 VJAIM 1 Mu1.0002 Se2.022 In2.008 In1.014 0.26969808 -0.00030237 0.00038340 -0.00000012 VJAIM 1 Mu1.0003 Se2.022 In2.008 In1.014 0.28531698 0.00001299 -0.00000923 0.00000000 VJAIM 1 Mu1.0001 Se2.023 In2.008 In1.014 0.25863297 -0.00069352 0.00084745 -0.00000059 VJAIM 1 Mu1.0002 Se2.023 In2.008 In1.014 0.27323147 0.00050155 -0.00063072 -0.00000032 VJAIM 1 Mu1.0003 Se2.023 In2.008 In1.014 0.28885037 0.00000152 -0.00001628 0.00000000 VJAIM 1 Mu1.0001 Se2.024 In2.008 In1.014 0.28864149 0.00028383 -0.00036548 -0.00000010 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.015 0.01423519 -0.00057985 0.00005504 -0.00000003 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.015 0.02883369 -0.00028891 0.00005462 -0.00000002 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.015 0.04445259 0.00000309 -0.00000005 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.015 0.08683344 -0.00053934 0.00028210 -0.00000015 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.015 0.07123567 -0.00022004 0.00010485 -0.00000002 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.015 0.08583417 0.00056668 -0.00031343 -0.00000018 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.015 0.10145307 -0.00001207 0.00000517 0.00000000 VJAIM 1 Mu1.0004 Se2.015 In2.008 In1.015 0.14383392 0.00118359 -0.00097586 -0.00000116 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.015 0.09821073 0.00028831 -0.00017499 -0.00000005 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.015 0.11280923 0.00042437 -0.00030398 -0.00000013 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.015 0.12842813 -0.00000366 0.00000003 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.008 In1.015 0.17080898 0.00078753 -0.00074453 -0.00000059 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.015 0.12899134 -0.00060572 0.00047892 -0.00000029 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.015 0.14358983 -0.00009918 0.00008118 -0.00000001 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.015 0.15920873 -0.00000139 0.00000128 0.00000000 VJAIM 1 Mu1.0004 Se2.017 In2.008 In1.015 0.20158958 -0.00019743 0.00019467 -0.00000004 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.015 0.14521633 -0.00001335 0.00001748 0.00000000 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.015 0.15981483 0.00020051 -0.00018819 -0.00000004 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.015 0.17543372 -0.00000431 0.00000319 0.00000000 VJAIM 1 Mu1.0004 Se2.018 In2.008 In1.015 0.21781458 -0.00070221 0.00077589 -0.00000054 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.015 0.14597203 0.00043789 -0.00038817 -0.00000017 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.015 0.16057052 0.00037074 -0.00034047 -0.00000013 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.015 0.17618942 -0.00000514 0.00000340 0.00000000 VJAIM 1 Mu1.0004 Se2.019 In2.008 In1.015 0.21857028 0.00135135 -0.00146410 -0.00000198 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.015 0.19549018 -0.00067299 0.00070905 -0.00000048 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.015 0.21008868 -0.00087915 0.00096920 -0.00000085 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.015 0.22570757 0.00001192 -0.00001049 0.00000000 VJAIM 1 Mu1.0004 Se2.020 In2.008 In1.015 0.26808843 -0.00166107 0.00196789 -0.00000327 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.015 0.20236729 0.00031418 -0.00034357 -0.00000011 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.015 0.21696578 -0.00003185 0.00003605 0.00000000 VJAIM 1 Mu1.0003 Se2.021 In2.008 In1.015 0.23258468 0.00000314 -0.00000473 0.00000000 VJAIM 1 Mu1.0004 Se2.021 In2.008 In1.015 0.27496553 -0.00049538 0.00059699 -0.00000030 VJAIM 1 Mu1.0001 Se2.022 In2.008 In1.015 0.24011622 0.00057579 -0.00071454 -0.00000041 VJAIM 1 Mu1.0002 Se2.022 In2.008 In1.015 0.25471472 -0.00023372 0.00029547 -0.00000007 VJAIM 1 Mu1.0003 Se2.022 In2.008 In1.015 0.27033362 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Mu2.0002 Se1.025 In2.006 In1.017 0.06221663 0.00029132 -0.00011171 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.017 -0.00279120 0.00014861 0.00000280 0.00000000 VJAIM 2 Mu2.0002 Se1.026 In2.006 In1.017 0.06751914 -0.00037161 0.00015870 -0.00000006 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.017 0.03927641 0.00021972 -0.00005832 -0.00000001 VJAIM 2 Mu2.0002 Se1.027 In2.006 In1.017 0.10958674 -0.00025094 0.00015909 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.017 0.05319849 -0.00001668 0.00000343 0.00000000 VJAIM 2 Mu2.0002 Se1.028 In2.006 In1.017 0.12350882 -0.00053920 0.00038817 -0.00000021 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.017 0.05756834 0.00033096 -0.00012618 -0.00000004 VJAIM 2 Mu2.0002 Se1.029 In2.006 In1.017 0.12787867 -0.00069431 0.00052795 -0.00000037 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.017 0.07663712 0.00000898 0.00000449 0.00000000 VJAIM 2 Mu2.0002 Se1.030 In2.006 In1.017 0.14694745 -0.00033951 0.00033509 -0.00000011 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.017 0.08055990 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Mu2.0001 Se1.037 In2.006 In1.017 0.17514127 -0.00016268 0.00015449 -0.00000003 VJAIM 2 Mu2.0002 Se1.037 In2.006 In1.017 0.24545161 -0.00012810 0.00013966 -0.00000002 VJAIM 2 Mu2.0001 Se1.038 In2.006 In1.017 0.18254458 0.00009672 -0.00009567 -0.00000001 VJAIM 2 Mu2.0002 Se1.038 In2.006 In1.017 0.25285492 -0.00045213 0.00053812 -0.00000024 VJAIM 2 Mu2.0001 Se1.039 In2.006 In1.017 0.20276711 -0.00000148 -0.00000780 0.00000000 VJAIM 2 Mu2.0002 Se1.039 In2.006 In1.017 0.27307744 -0.00017054 0.00018295 -0.00000003 VJAIM 2 Mu2.0001 Se1.040 In2.006 In1.017 0.22265122 0.00009398 -0.00011459 -0.00000001 VJAIM 2 Mu2.0002 Se1.040 In2.006 In1.017 0.29296156 0.00022734 -0.00029157 -0.00000007 VJAIM 2 Mu2.0001 Se1.041 In2.006 In1.017 0.23723869 -0.00002499 0.00004411 0.00000000 VJAIM 2 Mu2.0001 Se1.042 In2.006 In1.017 0.24455501 0.00019385 -0.00021161 -0.00000004 VJAIM 2 Mu2.0001 Se1.043 In2.006 In1.017 0.26326804 -0.00016319 0.00019968 -0.00000003 VJAIM 2 Mu2.0001 Se1.044 In2.006 In1.017 0.26866543 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Mu2.0001 Se1.028 In2.007 In1.010 0.28944103 0.00002173 -0.00001850 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.010 0.29381089 -0.00091256 0.00114773 -0.00000105 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.011 0.17209711 -0.00007541 0.00007396 -0.00000001 VJAIM 2 Mu2.0002 Se1.024 In2.007 In1.011 0.24240745 -0.00035369 0.00040972 -0.00000014 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.011 0.20884469 -0.00026959 0.00030804 -0.00000008 VJAIM 2 Mu2.0002 Se1.025 In2.007 In1.011 0.27915502 0.00043059 -0.00055703 -0.00000024 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.011 0.21414719 -0.00007162 0.00007872 -0.00000001 VJAIM 2 Mu2.0002 Se1.026 In2.007 In1.011 0.28445752 0.00094865 -0.00118202 -0.00000112 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.011 0.25621480 -0.00008915 0.00009892 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.011 0.27013688 0.00057638 -0.00070840 -0.00000041 VJAIM 2 Mu2.0001 Se1.029 In2.007 In1.011 0.27450673 -0.00006610 0.00007545 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.007 In1.011 0.29357551 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Mu2.0001 Se1.030 In2.007 In1.012 0.25391199 -0.00048583 0.00070351 -0.00000034 VJAIM 2 Mu2.0001 Se1.031 In2.007 In1.012 0.25783477 -0.00013108 0.00015647 -0.00000002 VJAIM 2 Mu2.0001 Se1.032 In2.007 In1.012 0.28673322 0.00017374 -0.00025587 -0.00000004 VJAIM 2 Mu2.0001 Se1.033 In2.007 In1.012 0.28869404 -0.00013785 0.00011289 -0.00000002 VJAIM 2 Mu2.0001 Se1.034 In2.007 In1.012 0.29646176 -0.00049978 0.00064772 -0.00000032 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.013 0.08249480 0.00039972 -0.00020996 -0.00000008 VJAIM 2 Mu2.0002 Se1.024 In2.007 In1.013 0.15280513 0.00008212 -0.00006644 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.013 0.11924238 0.00097620 -0.00071929 -0.00000070 VJAIM 2 Mu2.0002 Se1.025 In2.007 In1.013 0.18955271 -0.00049662 0.00050321 -0.00000025 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.013 0.12454488 -0.00118804 0.00090652 -0.00000108 VJAIM 2 Mu2.0002 Se1.026 In2.007 In1.013 0.19485521 0.00123421 -0.00123923 -0.00000153 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.013 0.16661248 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Mu2.0001 Se1.034 In2.007 In1.013 0.24652296 -0.00047504 0.00059582 -0.00000028 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.013 0.25024550 0.00072534 -0.00089272 -0.00000065 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.013 0.27672041 0.00090643 -0.00113200 -0.00000103 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.014 0.04704594 -0.00051558 0.00016142 -0.00000008 VJAIM 2 Mu2.0002 Se1.024 In2.007 In1.014 0.11735627 -0.00010831 0.00008027 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.014 0.08379351 -0.00124691 0.00067137 -0.00000084 VJAIM 2 Mu2.0002 Se1.025 In2.007 In1.014 0.15410385 0.00143697 -0.00121975 -0.00000175 VJAIM 2 Mu2.0001 Se1.026 In2.007 In1.014 0.08909601 0.00057128 -0.00032569 -0.00000019 VJAIM 2 Mu2.0002 Se1.026 In2.007 In1.014 0.15940635 0.00011377 -0.00011014 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.007 In1.014 0.13116362 0.00075154 -0.00059828 -0.00000045 VJAIM 2 Mu2.0002 Se1.027 In2.007 In1.014 0.20147396 0.00011373 -0.00014133 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.007 In1.014 0.14508570 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Mu2.0001 Se1.034 In2.007 In1.014 0.21107410 0.00064804 -0.00072702 -0.00000047 VJAIM 2 Mu2.0002 Se1.034 In2.007 In1.014 0.28138443 -0.00078177 0.00090358 -0.00000071 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.014 0.21479663 -0.00110141 0.00127638 -0.00000141 VJAIM 2 Mu2.0002 Se1.035 In2.007 In1.014 0.28510697 -0.00006228 0.00003170 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.014 0.24127155 -0.00006735 0.00010228 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.007 In1.014 0.26702849 -0.00063099 0.00079337 -0.00000050 VJAIM 2 Mu2.0001 Se1.038 In2.007 In1.014 0.27443179 0.00066387 -0.00086278 -0.00000057 VJAIM 2 Mu2.0001 Se1.039 In2.007 In1.014 0.29465432 0.00003566 -0.00002858 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.007 In1.015 0.03206257 0.00011232 -0.00002365 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.007 In1.015 0.10237290 -0.00002812 0.00001629 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.007 In1.015 0.06881014 -0.00095786 0.00042816 -0.00000041 VJAIM 2 Mu2.0002 Se1.025 In2.007 In1.015 0.13912048 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Mu2.0001 Se1.037 In2.008 In1.013 0.24579887 -0.00000982 0.00000481 0.00000000 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.013 0.25320218 -0.00059767 0.00069757 -0.00000042 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.013 0.27342471 0.00000735 -0.00001279 0.00000000 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.013 0.29330882 -0.00019156 0.00024629 -0.00000005 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.014 -0.00963254 -0.00062785 -0.00004118 0.00000003 VJAIM 2 Mu2.0002 Se1.024 In2.008 In1.014 0.06067779 -0.00012790 0.00005089 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.014 0.02711504 -0.00104933 0.00019084 -0.00000020 VJAIM 2 Mu2.0002 Se1.025 In2.008 In1.014 0.09742537 0.00059625 -0.00034230 -0.00000020 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.014 0.03241754 0.00069276 -0.00015579 -0.00000011 VJAIM 2 Mu2.0002 Se1.026 In2.008 In1.014 0.10272787 0.00026153 -0.00016587 -0.00000004 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.014 0.07448514 0.00087854 -0.00043279 -0.00000038 VJAIM 2 Mu2.0002 Se1.027 In2.008 In1.014 0.14479548 0.00017321 -0.00015044 -0.00000003 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.014 0.08840722 -0.00014749 0.00009451 -0.00000001 VJAIM 2 Mu2.0002 Se1.028 In2.008 In1.014 0.15871756 -0.00112879 0.00101010 -0.00000114 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.014 0.09277707 0.00153907 -0.00092901 -0.00000143 VJAIM 2 Mu2.0002 Se1.029 In2.008 In1.014 0.16308741 -0.00014905 0.00012591 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.014 0.11184586 -0.00000141 0.00000430 0.00000000 VJAIM 2 Mu2.0002 Se1.030 In2.008 In1.014 0.18215619 -0.00091564 0.00091135 -0.00000083 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.014 0.11576863 0.00067851 -0.00050203 -0.00000034 VJAIM 2 Mu2.0002 Se1.031 In2.008 In1.014 0.18607897 0.00009794 -0.00010188 -0.00000001 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.014 0.14466708 0.00057004 -0.00050117 -0.00000029 VJAIM 2 Mu2.0002 Se1.032 In2.008 In1.014 0.21497742 0.00001154 -0.00001486 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.014 0.14662790 0.00052373 -0.00045493 -0.00000024 VJAIM 2 Mu2.0002 Se1.033 In2.008 In1.014 0.21693823 -0.00093220 0.00100452 -0.00000094 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.014 0.15439562 0.00069701 -0.00064672 -0.00000045 VJAIM 2 Mu2.0002 Se1.034 In2.008 In1.014 0.22470596 -0.00076133 0.00082862 -0.00000063 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.014 0.15811815 -0.00106349 0.00099043 -0.00000105 VJAIM 2 Mu2.0002 Se1.035 In2.008 In1.014 0.22842849 -0.00028638 0.00032125 -0.00000009 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.014 0.18459307 -0.00000279 0.00001611 0.00000000 VJAIM 2 Mu2.0002 Se1.036 In2.008 In1.014 0.25490340 -0.00006344 0.00007526 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.014 0.21035001 -0.00005446 0.00006472 0.00000000 VJAIM 2 Mu2.0002 Se1.037 In2.008 In1.014 0.28066034 0.00075246 -0.00092594 -0.00000070 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.014 0.21775332 0.00051922 -0.00057241 -0.00000030 VJAIM 2 Mu2.0002 Se1.038 In2.008 In1.014 0.28806365 -0.00177156 0.00217201 -0.00000385 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.014 0.23797584 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Mu2.0002 Se1.027 In2.008 In1.015 0.12981211 0.00013169 -0.00010458 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.015 0.07342385 -0.00041632 0.00020116 -0.00000008 VJAIM 2 Mu2.0002 Se1.028 In2.008 In1.015 0.14373419 -0.00126689 0.00104838 -0.00000133 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.015 0.07779371 0.00173757 -0.00088409 -0.00000154 VJAIM 2 Mu2.0002 Se1.029 In2.008 In1.015 0.14810404 -0.00023419 0.00018928 -0.00000004 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.015 0.09686249 -0.00000975 0.00000917 0.00000000 VJAIM 2 Mu2.0002 Se1.030 In2.008 In1.015 0.16717282 -0.00089856 0.00084283 -0.00000076 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.015 0.10078526 0.00062567 -0.00040793 -0.00000026 VJAIM 2 Mu2.0002 Se1.031 In2.008 In1.015 0.17109560 0.00013700 -0.00013464 -0.00000002 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.015 0.12968371 0.00045951 -0.00036696 -0.00000017 VJAIM 2 Mu2.0002 Se1.032 In2.008 In1.015 0.19999405 0.00001242 -0.00001356 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.015 0.13164453 0.00042552 -0.00034328 -0.00000015 VJAIM 2 Mu2.0002 Se1.033 In2.008 In1.015 0.20195487 -0.00098351 0.00101744 -0.00000100 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.015 0.13941225 0.00072119 -0.00060915 -0.00000044 VJAIM 2 Mu2.0002 Se1.034 In2.008 In1.015 0.20972259 -0.00077387 0.00081115 -0.00000063 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.015 0.14313479 -0.00091529 0.00078971 -0.00000072 VJAIM 2 Mu2.0002 Se1.035 In2.008 In1.015 0.21344512 -0.00031630 0.00034312 -0.00000011 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.015 0.16960970 -0.00020728 0.00021611 -0.00000004 VJAIM 2 Mu2.0002 Se1.036 In2.008 In1.015 0.23992004 -0.00012284 0.00014928 -0.00000002 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.015 0.19536664 -0.00012536 0.00014307 -0.00000002 VJAIM 2 Mu2.0002 Se1.037 In2.008 In1.015 0.26567698 0.00068503 -0.00082434 -0.00000056 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.015 0.20276995 0.00000049 0.00000166 0.00000000 VJAIM 2 Mu2.0002 Se1.038 In2.008 In1.015 0.27308028 -0.00191648 0.00230706 -0.00000442 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.015 0.22299247 0.00030962 -0.00034902 -0.00000011 VJAIM 2 Mu2.0002 Se1.039 In2.008 In1.015 0.29330281 -0.00036831 0.00045724 -0.00000017 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.015 0.24287659 0.00016061 -0.00019937 -0.00000003 VJAIM 2 Mu2.0001 Se1.041 In2.008 In1.015 0.25746406 -0.00082793 0.00101006 -0.00000084 VJAIM 2 Mu2.0001 Se1.042 In2.008 In1.015 0.26478037 0.00088401 -0.00109061 -0.00000096 VJAIM 2 Mu2.0001 Se1.043 In2.008 In1.015 0.28349341 -0.00021379 0.00028140 -0.00000006 VJAIM 2 Mu2.0001 Se1.044 In2.008 In1.015 0.28889080 0.00016844 -0.00021202 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.016 -0.07938798 0.00009575 0.00004987 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.008 In1.016 -0.00907764 -0.00000645 -0.00000025 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.016 -0.04264040 0.00041846 0.00011757 0.00000005 VJAIM 2 Mu2.0002 Se1.025 In2.008 In1.016 0.02766993 0.00051057 -0.00008991 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.016 -0.03733790 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Mu2.0001 Se1.032 In2.008 In1.016 0.07491165 -0.00018565 0.00009181 -0.00000002 VJAIM 2 Mu2.0002 Se1.032 In2.008 In1.016 0.14522198 -0.00007273 0.00006375 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.016 0.07687246 -0.00033142 0.00016941 -0.00000006 VJAIM 2 Mu2.0002 Se1.033 In2.008 In1.016 0.14718280 -0.00062698 0.00053756 -0.00000034 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.016 0.08464019 0.00015294 -0.00008019 -0.00000001 VJAIM 2 Mu2.0002 Se1.034 In2.008 In1.016 0.15495052 -0.00043175 0.00038496 -0.00000017 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.016 0.08836272 0.00023581 -0.00013489 -0.00000003 VJAIM 2 Mu2.0002 Se1.035 In2.008 In1.016 0.15867305 -0.00004685 0.00004067 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.016 0.11483763 -0.00002401 0.00001691 0.00000000 VJAIM 2 Mu2.0002 Se1.036 In2.008 In1.016 0.18514797 -0.00007516 0.00007493 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.016 0.14059457 -0.00070964 0.00059050 -0.00000042 VJAIM 2 Mu2.0002 Se1.037 In2.008 In1.016 0.21090491 0.00029467 -0.00032567 -0.00000010 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.016 0.14799788 -0.00028184 0.00024594 -0.00000007 VJAIM 2 Mu2.0002 Se1.038 In2.008 In1.016 0.21830821 -0.00108487 0.00122014 -0.00000132 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.016 0.16822041 0.00009476 -0.00009186 -0.00000001 VJAIM 2 Mu2.0002 Se1.039 In2.008 In1.016 0.23853074 -0.00016471 0.00019750 -0.00000003 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.016 0.18810452 -0.00019089 0.00020032 -0.00000004 VJAIM 2 Mu2.0002 Se1.040 In2.008 In1.016 0.25841486 0.00016060 -0.00019238 -0.00000003 VJAIM 2 Mu2.0001 Se1.041 In2.008 In1.016 0.20269199 0.00066088 -0.00073237 -0.00000048 VJAIM 2 Mu2.0002 Se1.041 In2.008 In1.016 0.27300233 -0.00023437 0.00030425 -0.00000007 VJAIM 2 Mu2.0001 Se1.042 In2.008 In1.016 0.21000831 -0.00112950 0.00127526 -0.00000144 VJAIM 2 Mu2.0002 Se1.042 In2.008 In1.016 0.28031864 0.00016924 -0.00019940 -0.00000003 VJAIM 2 Mu2.0001 Se1.043 In2.008 In1.016 0.22872134 0.00003335 -0.00004647 0.00000000 VJAIM 2 Mu2.0002 Se1.043 In2.008 In1.016 0.29903167 -0.00008048 0.00010747 -0.00000001 VJAIM 2 Mu2.0001 Se1.044 In2.008 In1.016 0.23411873 -0.00013220 0.00015807 -0.00000002 VJAIM 2 Mu2.0001 Se1.045 In2.008 In1.016 0.25296915 -0.00002820 0.00001450 0.00000000 VJAIM 2 Mu2.0001 Se1.046 In2.008 In1.016 0.29126388 -0.00007402 0.00010370 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.017 -0.11576601 -0.00020263 -0.00014673 0.00000003 VJAIM 2 Mu2.0002 Se1.024 In2.008 In1.017 -0.04545568 -0.00003060 -0.00000940 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.017 -0.07901843 -0.00014939 -0.00008016 0.00000001 VJAIM 2 Mu2.0002 Se1.025 In2.008 In1.017 -0.00870810 0.00035565 0.00001942 0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.017 -0.07371593 0.00036158 0.00017442 0.00000006 VJAIM 2 Mu2.0002 Se1.026 In2.008 In1.017 -0.00340560 0.00006826 0.00000156 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.017 -0.03164833 0.00037864 0.00008040 0.00000003 VJAIM 2 Mu2.0002 Se1.027 In2.008 In1.017 0.03866201 0.00006971 -0.00001758 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.017 -0.01772625 0.00003242 0.00000426 0.00000000 VJAIM 2 Mu2.0002 Se1.028 In2.008 In1.017 0.05258409 -0.00051894 0.00017360 -0.00000009 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.017 -0.01335639 0.00062115 0.00005632 0.00000003 VJAIM 2 Mu2.0002 Se1.029 In2.008 In1.017 0.05695394 -0.00012523 0.00004292 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.017 0.00571239 -0.00000078 -0.00000012 0.00000000 VJAIM 2 Mu2.0002 Se1.030 In2.008 In1.017 0.07602272 -0.00040339 0.00019293 -0.00000008 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.017 0.00963516 0.00017571 -0.00001182 0.00000000 VJAIM 2 Mu2.0002 Se1.031 In2.008 In1.017 0.07994550 0.00003203 -0.00001799 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.017 0.03853361 0.00010671 -0.00002860 0.00000000 VJAIM 2 Mu2.0002 Se1.032 In2.008 In1.017 0.10884395 -0.00000804 0.00000503 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.017 0.04049443 0.00000398 -0.00000187 0.00000000 VJAIM 2 Mu2.0002 Se1.033 In2.008 In1.017 0.11080476 -0.00046269 0.00030719 -0.00000014 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.017 0.04826215 0.00043995 -0.00014231 -0.00000006 VJAIM 2 Mu2.0002 Se1.034 In2.008 In1.017 0.11857249 -0.00031868 0.00022174 -0.00000007 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.017 0.05198469 -0.00012147 0.00004467 -0.00000001 VJAIM 2 Mu2.0002 Se1.035 In2.008 In1.017 0.12229502 -0.00012244 0.00009068 -0.00000001 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.017 0.07845960 -0.00004726 0.00002137 0.00000000 VJAIM 2 Mu2.0002 Se1.036 In2.008 In1.017 0.14876994 -0.00002847 0.00002626 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.017 0.10421654 0.00004907 -0.00003087 0.00000000 VJAIM 2 Mu2.0002 Se1.037 In2.008 In1.017 0.17452688 0.00027849 -0.00026929 -0.00000007 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.017 0.11161985 -0.00000258 -0.00000603 0.00000000 VJAIM 2 Mu2.0002 Se1.038 In2.008 In1.017 0.18193018 -0.00086969 0.00084973 -0.00000074 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.017 0.13184237 -0.00004850 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Se1.045 In2.008 In1.017 0.21659111 0.00055437 -0.00061005 -0.00000034 VJAIM 2 Mu2.0002 Se1.045 In2.008 In1.017 0.28690145 -0.00038769 0.00048257 -0.00000019 VJAIM 2 Mu2.0001 Se1.046 In2.008 In1.017 0.25488585 0.00025672 -0.00029863 -0.00000008 VJAIM 2 Mu2.0001 Se1.047 In2.008 In1.017 0.29104882 0.00044010 -0.00057341 -0.00000025 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.009 0.15098570 -0.00066021 0.00057987 -0.00000038 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.009 0.22129604 0.00044794 -0.00048636 -0.00000022 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.009 0.18773328 -0.00015222 0.00014325 -0.00000002 VJAIM 2 Mu2.0002 Se1.025 In2.009 In1.009 0.25804361 0.00069622 -0.00080538 -0.00000056 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.009 0.19303578 0.00079031 -0.00080843 -0.00000064 VJAIM 2 Mu2.0002 Se1.026 In2.009 In1.009 0.26334612 -0.00020783 0.00025006 -0.00000005 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.009 0.23510339 0.00043633 -0.00049977 -0.00000022 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.009 0.24902547 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In2.004 0.20896563 -0.00016654 0.00015436 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.004 0.27927596 -0.00253877 0.00312713 -0.00000794 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.004 0.26596611 -0.00023802 0.00027766 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.004 0.29294117 0.00031068 -0.00038976 -0.00000012 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.18161291 0.00075997 -0.00075671 -0.00000058 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.005 0.25192324 -0.00121301 0.00141106 -0.00000171 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.23861339 0.00016650 -0.00020746 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.005 0.26558845 -0.00020389 0.00028432 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.005 0.29636905 0.00018563 -0.00017723 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.08462419 0.00122093 -0.00065147 -0.00000080 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.15493453 -0.00083974 0.00072925 -0.00000061 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.14162467 -0.00008464 0.00009552 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In2.004 0.15228715 -0.00039481 0.00035243 -0.00000014 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.004 0.22259749 -0.00061493 0.00067538 -0.00000042 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.20928763 0.00062199 -0.00069421 -0.00000043 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.004 0.27959797 0.00086581 -0.00106759 -0.00000092 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.004 0.23626269 -0.00033161 0.00037850 -0.00000013 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.004 0.26704329 -0.00040341 0.00048886 -0.00000020 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.004 0.28326829 -0.00036341 0.00045121 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.004 0.28402399 -0.00095449 0.00118529 -0.00000113 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.12493443 0.00028814 -0.00023505 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.19524476 0.00027929 -0.00028292 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.18193491 -0.00007535 0.00009809 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.25224524 -0.00025601 0.00029107 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In2.006 0.14270186 -0.00067164 0.00057119 -0.00000038 VJAIM 2 Mu2.0002 Se2.017 In2.008 In2.006 0.21301219 0.00024964 -0.00026263 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.15892685 0.00021870 -0.00021361 -0.00000005 VJAIM 2 Mu2.0002 Se2.018 In2.008 In2.006 0.22923719 -0.00114466 0.00128351 -0.00000147 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.15968255 0.00013036 -0.00012226 -0.00000002 VJAIM 2 Mu2.0002 Se2.019 In2.008 In2.006 0.22999289 -0.00024644 0.00026669 -0.00000007 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.20920070 -0.00095889 0.00104871 -0.00000101 VJAIM 2 Mu2.0002 Se2.020 In2.008 In2.006 0.27951104 0.00171681 -0.00208822 -0.00000359 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.006 0.21607781 0.00019898 -0.00023317 -0.00000005 VJAIM 2 Mu2.0002 Se2.021 In2.008 In2.006 0.28638814 -0.00043258 0.00053550 -0.00000023 VJAIM 2 Mu2.0001 Se2.022 In2.008 In2.006 0.25382674 -0.00027773 0.00034744 -0.00000010 VJAIM 2 Mu2.0001 Se2.023 In2.008 In2.006 0.25736013 -0.00094229 0.00116652 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In2.008 In2.007 0.14543630 -0.00028694 0.00024612 -0.00000007 VJAIM 2 Mu2.0002 Se2.019 In2.008 In2.007 0.21574663 0.00024796 -0.00025484 -0.00000006 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.19495445 0.00083914 -0.00088728 -0.00000074 VJAIM 2 Mu2.0002 Se2.020 In2.008 In2.007 0.26526478 -0.00234408 0.00279204 -0.00000654 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.20183155 -0.00049509 0.00055004 -0.00000027 VJAIM 2 Mu2.0002 Se2.021 In2.008 In2.007 0.27214189 0.00055298 -0.00067541 -0.00000037 VJAIM 2 Mu2.0001 Se2.022 In2.008 In2.007 0.23958049 -0.00022265 0.00023469 -0.00000005 VJAIM 2 Mu2.0001 Se2.023 In2.008 In2.007 0.24311387 0.00100920 -0.00121188 -0.00000122 VJAIM 2 Mu2.0001 Se2.024 In2.008 In2.007 0.27312238 -0.00027921 0.00035548 -0.00000010 VJAIM 2 Mu2.0001 Se2.025 In2.008 In2.007 0.28829954 0.00028145 -0.00035279 -0.00000010 VJAIM 2 Mu2.0001 Se2.026 In2.008 In2.007 0.29748885 0.00026818 -0.00036155 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.13465187 0.00005555 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Se2.015 In2.009 In2.005 0.23460996 0.00071453 -0.00080748 -0.00000058 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.19127469 -0.00017569 0.00021042 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.005 0.26158502 0.00042650 -0.00044178 -0.00000019 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.22205529 0.00016773 -0.00015084 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.005 0.29236562 -0.00008343 0.00004607 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.005 0.23828028 -0.00029375 0.00036587 -0.00000011 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.005 0.23903598 -0.00033534 0.00040219 -0.00000013 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.005 0.28855413 0.00063131 -0.00079449 -0.00000050 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.005 0.29543124 -0.00108735 0.00137786 -0.00000150 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.01031043 0.00070098 -0.00004694 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.08062077 -0.00061123 0.00029326 -0.00000018 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.06731091 0.00001479 0.00000573 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.13762125 0.00075581 -0.00061451 -0.00000046 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.09428597 -0.00008134 0.00003810 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.16459631 0.00038241 -0.00040612 -0.00000016 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.12506657 0.00079198 -0.00061882 -0.00000049 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.006 0.19537691 -0.00053080 0.00054246 -0.00000029 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.14129157 -0.00018890 0.00016643 -0.00000003 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.006 0.21160190 0.00050286 -0.00053240 -0.00000027 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.14204727 -0.00026868 0.00023119 -0.00000006 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.006 0.21235760 0.00006310 -0.00004941 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.19156542 0.00078731 -0.00083368 -0.00000066 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.006 0.26187576 -0.00108779 0.00131933 -0.00000144 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.19844253 -0.00112660 0.00119401 -0.00000135 VJAIM 2 Mu2.0002 Se2.021 In2.009 In2.006 0.26875286 0.00077047 -0.00094549 -0.00000073 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.006 0.23619146 -0.00004781 0.00005345 0.00000000 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.006 0.23972484 0.00040609 -0.00047141 -0.00000019 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.006 0.26973336 -0.00036977 0.00044514 -0.00000016 VJAIM 2 Mu2.0001 Se2.025 In2.009 In2.006 0.28491052 0.00047780 -0.00061831 -0.00000030 VJAIM 2 Mu2.0001 Se2.026 In2.009 In2.006 0.29409983 -0.00013333 0.00014852 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 -0.00393582 -0.00036593 -0.00000941 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.06637451 0.00042604 -0.00016901 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.05306466 0.00023894 -0.00008426 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.12337499 -0.00067089 0.00048944 -0.00000033 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.08003972 -0.00012423 0.00006460 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.15035005 0.00001315 0.00001125 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.11082032 -0.00020502 0.00014454 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.18113065 0.00023367 -0.00021582 -0.00000005 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.12704531 0.00018254 -0.00014335 -0.00000003 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.007 0.19735565 -0.00025678 0.00026124 -0.00000007 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.12780101 0.00026557 -0.00020602 -0.00000005 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.007 0.19811135 -0.00016689 0.00016400 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.17731916 -0.00045642 0.00045534 -0.00000021 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.007 0.24762950 0.00062460 -0.00071719 -0.00000045 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.18419627 0.00013981 -0.00013861 -0.00000002 VJAIM 2 Mu2.0002 Se2.021 In2.009 In2.007 0.25450660 -0.00068693 0.00082237 -0.00000056 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.22194520 -0.00001966 0.00002479 0.00000000 VJAIM 2 Mu2.0002 Se2.022 In2.009 In2.007 0.29225554 0.00062551 -0.00078325 -0.00000049 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.007 0.22547859 0.00014122 -0.00017333 -0.00000002 VJAIM 2 Mu2.0002 Se2.023 In2.009 In2.007 0.29578892 0.00001327 -0.00000428 0.00000000 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.007 0.25548710 0.00037218 -0.00045520 -0.00000017 VJAIM 2 Mu2.0001 Se2.025 In2.009 In2.007 0.27066426 -0.00028293 0.00035009 -0.00000010 VJAIM 2 Mu2.0001 Se2.026 In2.009 In2.007 0.27985357 -0.00006962 0.00009047 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 -0.06061430 -0.00013283 -0.00005392 0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.00969603 0.00031900 -0.00001956 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 -0.00361382 -0.00017013 -0.00000406 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.06669651 -0.00053689 0.00022545 -0.00000012 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.02336124 0.00015188 -0.00002375 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.09367157 -0.00036041 0.00020944 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.05414184 -0.00012428 0.00004702 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.12445217 0.00014331 -0.00010384 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.07036684 0.00021642 -0.00010073 -0.00000002 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.14067717 -0.00053457 0.00043039 -0.00000023 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.07112253 0.00014092 -0.00006568 -0.00000001 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.14143287 -0.00008062 0.00006154 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.12064069 -0.00022585 0.00017488 -0.00000004 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.19095102 0.00080752 -0.00080732 -0.00000065 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.12751779 -0.00025064 0.00019130 -0.00000005 VJAIM 2 Mu2.0002 Se2.021 In2.009 In2.008 0.19782813 -0.00020618 0.00021795 -0.00000004 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.16526673 0.00039420 -0.00036194 -0.00000014 VJAIM 2 Mu2.0002 Se2.022 In2.009 In2.008 0.23557706 0.00092305 -0.00104245 -0.00000096 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.16880011 -0.00022426 0.00021995 -0.00000005 VJAIM 2 Mu2.0002 Se2.023 In2.009 In2.008 0.23911044 0.00001657 -0.00002407 0.00000000 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.008 0.19880862 0.00053386 -0.00057474 -0.00000031 VJAIM 2 Mu2.0002 Se2.024 In2.009 In2.008 0.26911896 0.00003305 -0.00003295 0.00000000 VJAIM 2 Mu2.0001 Se2.025 In2.009 In2.008 0.21398578 0.00003119 -0.00004031 0.00000000 VJAIM 2 Mu2.0002 Se2.025 In2.009 In2.008 0.28429612 -0.00049069 0.00059901 -0.00000029 VJAIM 2 Mu2.0001 Se2.026 In2.009 In2.008 0.22317509 -0.00019622 0.00023019 -0.00000005 VJAIM 2 Mu2.0002 Se2.026 In2.009 In2.008 0.29348543 0.00042476 -0.00052052 -0.00000022 VJAIM 2 Mu2.0001 Se2.027 In2.009 In2.008 0.24383763 0.00019060 -0.00023202 -0.00000004 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9969 1.9913 1.9909 1.9906 1.9896 1.9890 1.9888 1.9879 1.9872 1 FE1 1s 0.0362 0.4114 0.0035 0.0023 0.0717 0.0914 -0.0047 -0.0092 -0.0107 -0.0002 2 FE1 1s 0.0639 0.7223 -0.0014 0.0061 0.1367 0.1639 -0.0084 -0.0159 -0.0201 -0.0020 3 FE1 1s 0.0393 0.4848 0.0209 0.0114 0.1340 0.1291 -0.0097 0.0083 -0.0076 0.0078 4 FE1 1s 0.0149 0.0199 0.0511 -0.0220 -0.1495 0.0415 0.0079 -0.1116 -0.0536 -0.0197 5 FE1 1s 0.0243 -0.0258 -0.0146 -0.0050 0.1832 -0.0568 -0.0117 -0.0085 0.0865 0.0679 6 FE1 1s 0.0091 -0.0118 0.0198 -0.0109 0.0458 0.0143 0.0082 -0.0353 0.0209 0.0267 7 FE1 2px 0.0000 -0.0002 0.0056 -0.0625 0.0139 -0.0121 0.0159 0.0079 0.0003 -0.0855 8 FE1 2px 0.0001 -0.0013 0.0367 -0.4100 0.0906 -0.0796 0.1047 0.0520 0.0018 -0.5683 9 FE1 2px 0.0001 -0.0009 0.0206 -0.2137 0.0502 -0.0463 0.0549 0.0323 -0.0247 -0.3163 10 FE1 2px -0.0005 0.0008 0.0009 -0.0243 0.0078 -0.0077 -0.0200 -0.0004 -0.0006 0.0067 11 FE1 2px -0.0009 0.0017 -0.0010 -0.1318 0.0147 0.0115 0.0483 -0.0158 0.1737 0.1252 12 FE1 2pz -0.0007 0.0007 -0.0939 -0.0107 -0.0197 0.0036 -0.0016 0.0076 -0.0001 0.0043 13 FE1 2pz -0.0043 0.0047 -0.6192 -0.0707 -0.1308 0.0242 -0.0105 0.0502 -0.0012 0.0288 14 FE1 2pz -0.0022 -0.0036 -0.3327 -0.0338 -0.0466 0.0273 -0.0064 0.0255 -0.0023 0.0196 15 FE1 2pz -0.0187 0.0394 -0.1016 -0.0207 -0.0699 -0.0982 -0.0068 0.1042 0.0469 -0.0082 16 FE1 2pz -0.0132 0.0423 -0.0724 0.0046 -0.1600 -0.0650 -0.0064 0.0451 -0.0394 -0.0608 17 FE1 3d0 0.0054 -0.0782 0.1244 -0.1825 -0.4695 0.4796 0.0121 -0.3535 -0.1401 -0.0334 18 FE1 3d0 0.0045 -0.0291 0.0566 -0.0762 -0.1864 0.2023 0.0053 -0.1493 -0.0552 -0.0096 19 FE1 3d0 0.0102 -0.0152 0.0289 0.0395 -0.0289 0.0472 -0.0003 -0.0705 -0.0896 -0.0460 20 FE1 3d1+ -0.0004 0.0059 -0.0103 0.0105 0.0344 -0.0305 0.0077 0.0222 0.0531 0.0139 21 FE1 3d1+ -0.0001 0.0024 -0.0044 -0.0105 0.0161 -0.0112 0.0102 0.0071 0.0472 0.0215 22 FE1 3d1+ -0.0002 -0.0048 0.0113 -0.1318 0.0320 0.0289 0.0550 -0.0132 0.1717 0.1347 23 FE1 3d2+ 0.0001 0.0006 -0.0009 0.0039 0.0035 -0.0088 -0.0033 0.0073 -0.0365 -0.0041 24 FE1 3d2+ -0.0002 0.0002 -0.0007 0.0153 -0.0018 -0.0046 -0.0073 0.0043 -0.0372 -0.0166 25 FE1 3d2+ 0.0007 -0.0033 0.0065 0.0475 0.0128 -0.0009 0.0057 0.0158 -0.0712 -0.0393 26 FE1 4f0 -0.0001 0.0003 -0.0022 0.0000 0.0000 -0.0017 0.0001 0.0008 0.0011 0.0012 27 FE1 4f1+ 0.0000 -0.0001 0.0004 0.0026 -0.0003 0.0005 -0.0008 -0.0003 -0.0003 0.0030 28 FE1 4f2+ 0.0000 0.0001 -0.0002 0.0014 -0.0006 0.0001 0.0000 -0.0002 0.0007 -0.0010 29 FE1 4f3+ 0.0000 0.0003 0.0013 0.0000 -0.0007 -0.0010 0.0001 -0.0001 0.0002 0.0003 30 FE2 1s 0.4227 -0.0408 -0.0139 0.0009 0.0141 0.0276 -0.0093 0.0507 0.0036 -0.0043 31 FE2 1s 0.7533 -0.0726 -0.0273 0.0022 0.0289 0.0505 -0.0179 0.0983 0.0079 -0.0084 32 FE2 1s 0.4767 -0.0477 -0.0157 -0.0001 0.0151 0.0522 -0.0146 0.0807 0.0029 -0.0072 33 FE2 1s 0.0361 0.0129 0.0005 -0.0312 -0.0478 -0.0845 0.0056 -0.0311 0.0479 0.0291 34 FE2 1s -0.0357 0.0249 -0.0106 0.0201 -0.1764 0.0341 0.0099 0.0406 -0.0938 -0.0813 35 FE2 1s -0.0029 0.0134 -0.0245 0.0063 -0.0472 -0.0241 -0.0031 0.0173 -0.0167 -0.0227 36 FE2 2px 0.0000 0.0000 0.0004 -0.0089 0.0024 -0.0065 -0.0963 -0.0162 0.0169 -0.0123 37 FE2 2px 0.0001 -0.0001 0.0029 -0.0588 0.0155 -0.0429 -0.6380 -0.1073 0.1124 -0.0816 38 FE2 2px 0.0000 0.0000 0.0014 -0.0291 0.0080 -0.0224 -0.3210 -0.0529 0.0501 -0.0412 39 FE2 2px -0.0001 -0.0003 0.0014 -0.0401 0.0079 -0.0013 -0.0424 -0.0088 0.0391 0.0335 40 FE2 2px 0.0015 -0.0003 -0.0001 0.0209 -0.0026 -0.0075 -0.0782 -0.0128 -0.0149 -0.0336 41 FE2 2pz -0.0011 0.0004 0.0131 -0.0056 -0.0307 0.0260 -0.0151 0.0864 0.0081 0.0028 42 FE2 2pz -0.0066 0.0027 0.0861 -0.0365 -0.2019 0.1712 -0.1002 0.5734 0.0542 0.0186 43 FE2 2pz -0.0006 0.0008 0.0476 -0.0206 -0.1071 0.0852 -0.0490 0.2779 0.0270 0.0114 44 FE2 2pz -0.0299 0.0143 0.0025 -0.0244 -0.0860 0.0186 -0.0120 0.1159 0.0203 -0.0054 45 FE2 2pz -0.0253 0.0108 -0.0056 0.0024 -0.0626 0.0274 -0.0099 0.0704 -0.0217 -0.0280 46 FE2 3d0 0.0011 -0.0063 0.0206 -0.0174 -0.0450 0.0467 0.0022 -0.0397 -0.0135 -0.0013 47 FE2 3d0 0.0010 -0.0006 0.0096 -0.0081 -0.0282 0.0132 0.0014 -0.0169 -0.0059 -0.0025 48 FE2 3d0 -0.0114 0.0084 -0.0165 -0.0291 -0.0416 -0.0015 -0.0011 0.0069 0.0271 0.0102 49 FE2 3d1+ -0.0001 0.0002 -0.0002 -0.0020 0.0016 -0.0012 0.0241 0.0066 -0.0155 0.0069 50 FE2 3d1+ 0.0002 0.0001 -0.0001 -0.0040 0.0011 -0.0001 0.0287 0.0058 -0.0139 0.0087 51 FE2 3d1+ -0.0005 -0.0019 0.0042 -0.0406 0.0124 0.0137 0.0815 0.0112 0.0404 0.0545 52 FE2 3d2+ -0.0001 -0.0001 0.0002 -0.0002 -0.0001 0.0016 0.0158 0.0025 -0.0040 0.0072 53 FE2 3d2+ -0.0001 -0.0002 0.0004 -0.0027 0.0009 0.0021 0.0192 0.0032 -0.0024 0.0089 54 FE2 3d2+ 0.0016 0.0028 -0.0070 0.0601 -0.0188 -0.0150 -0.0107 0.0024 -0.0828 -0.0569 55 FE2 4f0 0.0001 -0.0001 0.0004 -0.0002 -0.0006 0.0008 0.0004 -0.0010 -0.0004 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0001 -0.0002 -0.0005 -0.0002 -0.0002 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0001 -0.0002 -0.0007 -0.0003 -0.0001 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0001 -0.0001 0.0005 0.0001 0.0000 59 H1 1s -0.0001 -0.0005 0.0089 -0.0301 -0.0256 -0.0420 -0.0056 0.0008 -0.0695 0.0520 60 H1 1s 0.0017 -0.0029 -0.0031 -0.0395 0.0013 0.0001 -0.0067 -0.0222 0.0457 0.0427 61 H23 1s -0.0004 0.0006 0.0100 0.0210 -0.0696 -0.0579 0.0145 -0.0183 0.0822 -0.0347 62 H23 1s 0.0039 -0.0029 -0.0132 0.0478 -0.0130 -0.0202 0.0125 -0.0095 -0.0621 -0.0508 63 O1 1s -0.0104 -0.0252 -0.0840 0.1765 0.0742 0.2121 0.0375 -0.0417 0.2328 -0.1851 64 O1 1s 0.0114 0.0269 0.1031 -0.2272 -0.0570 -0.2514 -0.0551 0.0594 -0.2360 0.2496 65 O1 2px -0.0054 -0.0127 -0.0251 0.0226 -0.0043 0.0009 0.0042 -0.0115 -0.0306 0.0277 66 O1 2px -0.0052 -0.0121 -0.0168 0.0352 -0.0133 0.0176 0.0105 -0.0188 -0.0412 -0.0040 67 O1 2px -0.0016 0.0004 0.0071 0.0513 -0.0384 0.0047 0.0094 0.0058 -0.0999 -0.0453 68 O1 2pz -0.0068 0.0096 0.0084 -0.0427 -0.0039 -0.0241 0.0375 -0.0090 -0.0154 0.0106 69 O1 2pz -0.0072 0.0013 0.0209 -0.0257 0.0010 0.0070 0.0435 -0.0061 -0.0267 0.0059 70 O1 2pz 0.0091 -0.0117 0.0280 0.0840 -0.0143 0.0175 -0.0486 -0.0553 -0.1335 -0.0899 71 O1 3d0 0.0002 0.0000 -0.0015 0.0024 0.0028 0.0015 -0.0007 0.0003 0.0038 -0.0033 72 O1 3d1+ 0.0002 -0.0011 -0.0001 0.0015 -0.0022 0.0033 -0.0016 -0.0020 -0.0003 -0.0017 73 O1 3d2+ 0.0003 0.0008 0.0038 -0.0073 -0.0044 -0.0067 -0.0013 0.0007 -0.0095 0.0084 74 O23 1s -0.0204 -0.0497 -0.1384 -0.1657 0.3019 0.2507 -0.0647 0.0225 -0.3030 0.1088 75 O23 1s 0.0234 0.0514 0.1731 0.2335 -0.3090 -0.2952 0.0813 0.0045 0.3321 -0.1429 76 O23 2px 0.0055 0.0120 0.0266 -0.0353 0.0064 -0.0010 -0.0142 0.0116 -0.0081 0.0192 77 O23 2px 0.0051 0.0112 0.0179 0.0120 0.0031 -0.0175 -0.0180 0.0242 -0.0436 -0.0225 78 O23 2px 0.0032 0.0021 -0.0159 0.1634 -0.0014 -0.0324 0.0147 0.0439 -0.2306 -0.1392 79 O23 2py 0.0093 0.0193 0.0429 0.0463 -0.0248 0.0220 0.0066 0.0131 -0.0286 0.0187 80 O23 2py 0.0088 0.0193 0.0262 0.0334 -0.0199 -0.0029 0.0163 0.0259 0.0064 0.0212 81 O23 2py 0.0003 -0.0017 -0.0116 -0.0215 0.0466 -0.0050 0.0063 0.0121 0.0406 0.0383 82 O23 2pz -0.0133 0.0186 0.0101 0.0346 -0.0451 -0.0257 -0.0238 -0.0517 0.0169 -0.0085 83 O23 2pz -0.0149 0.0009 0.0402 0.0139 -0.0217 0.0352 -0.0389 -0.0518 0.0175 0.0041 84 O23 2pz 0.0162 -0.0351 0.0834 -0.0540 0.0445 0.1011 0.0824 -0.1183 0.0408 0.0775 85 O23 3d2- 0.0005 0.0015 0.0056 0.0041 -0.0114 -0.0071 0.0020 -0.0015 0.0103 -0.0048 86 O23 3d1- -0.0005 0.0019 -0.0004 0.0028 0.0027 -0.0049 -0.0018 0.0022 0.0032 0.0005 87 O23 3d0 0.0005 -0.0002 -0.0023 -0.0010 0.0065 0.0024 0.0003 0.0016 -0.0037 0.0030 88 O23 3d1+ -0.0003 0.0011 0.0001 0.0027 0.0014 -0.0031 0.0000 0.0018 -0.0002 -0.0016 89 O23 3d2+ -0.0003 -0.0009 -0.0029 -0.0037 0.0068 0.0039 -0.0015 0.0009 -0.0070 0.0014 90 N12 1s 0.0020 0.0157 -0.0301 -0.0475 -0.0442 -0.0317 0.0132 -0.0088 0.0520 0.0268 91 N12 2px -0.0042 -0.0321 0.0683 0.1146 0.1049 0.0679 -0.0308 0.0248 -0.1276 -0.0674 92 N12 2px -0.0038 -0.0320 0.0654 0.1789 0.0756 0.0678 -0.0451 0.0211 -0.2015 -0.1311 93 N12 2py -0.0072 -0.0559 0.1187 0.2046 0.1796 0.1194 -0.0555 0.0418 -0.2238 -0.1217 94 N12 2py -0.0060 -0.0551 0.1155 0.2058 0.1506 0.1212 -0.0564 0.0302 -0.2469 -0.1351 95 N12 2pz -0.0057 -0.0469 0.0977 0.1626 0.1348 0.1076 -0.0446 0.0263 -0.1857 -0.1002 96 N12 2pz -0.0079 -0.0555 0.1228 0.1869 0.1810 0.1147 -0.0535 0.0414 -0.1997 -0.1048 97 N3 1s 0.0011 0.0081 -0.0167 0.0392 -0.0313 -0.0237 -0.0096 0.0046 -0.0554 -0.0445 98 N3 2px 0.0027 0.0187 -0.0426 0.1011 -0.0882 -0.0558 -0.0249 0.0073 -0.1499 -0.1200 99 N3 2px 0.0015 0.0125 -0.0322 0.1319 -0.0581 -0.0521 -0.0342 0.0214 -0.1764 -0.1391 100 N3 2pz -0.0051 -0.0375 0.0845 -0.2111 0.1586 0.1203 0.0511 -0.0250 0.3010 0.2425 101 N3 2pz -0.0070 -0.0476 0.1075 -0.2659 0.2049 0.1457 0.0674 -0.0262 0.3828 0.3076 102 N45 1s 0.0132 -0.0012 -0.0009 -0.0007 0.0080 -0.0202 -0.0197 -0.0463 0.0060 0.0006 103 N45 2px -0.0286 0.0027 0.0020 0.0020 -0.0206 0.0485 0.0468 0.1106 -0.0145 -0.0020 104 N45 2px -0.0257 0.0025 0.0012 -0.0185 -0.0152 0.0480 0.1156 0.1009 0.0068 0.0292 105 N45 2py -0.0495 0.0047 0.0035 0.0044 -0.0357 0.0839 0.0876 0.1926 -0.0281 -0.0039 106 N45 2py -0.0398 0.0070 -0.0051 0.0172 -0.0418 0.0557 0.0656 0.1463 -0.0435 -0.0186 107 N45 2pz 0.0400 -0.0035 -0.0035 -0.0033 0.0300 -0.0696 -0.0731 -0.1532 0.0237 0.0028 108 N45 2pz 0.0441 -0.0032 -0.0079 -0.0013 0.0163 -0.0727 -0.0717 -0.1903 0.0130 -0.0044 109 N6 1s 0.0065 -0.0006 -0.0007 0.0035 0.0033 -0.0077 0.0320 -0.0151 -0.0090 0.0045 110 N6 2px 0.0279 -0.0025 -0.0032 0.0199 0.0158 -0.0366 0.1563 -0.0710 -0.0471 0.0199 111 N6 2px 0.0231 -0.0031 -0.0003 0.0291 0.0142 -0.0253 0.1668 -0.0462 -0.0593 0.0136 112 N6 2pz 0.0194 -0.0015 -0.0027 0.0148 0.0114 -0.0263 0.1118 -0.0474 -0.0337 0.0138 113 N6 2pz 0.0210 -0.0018 -0.0036 -0.0007 0.0096 -0.0247 0.1219 -0.0628 -0.0186 0.0278 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9864 1.9848 1.9842 1.9736 1.9725 1.9707 1.9679 1.9645 1.0273 1.0074 1 FE1 1s 0.0421 0.0036 0.0001 0.0022 -0.0716 -0.0006 0.0099 -0.0008 0.0007 0.0031 2 FE1 1s 0.0702 -0.0036 0.0004 0.0040 -0.1494 -0.0013 0.0232 -0.0021 0.0015 0.0067 3 FE1 1s 0.0996 0.0414 -0.0005 0.0055 -0.1017 -0.0010 0.0180 -0.0005 0.0023 0.0089 4 FE1 1s 0.0633 -0.0452 0.0014 -0.0129 0.0452 0.0034 -0.1119 0.0041 -0.0084 -0.0270 5 FE1 1s 0.1656 -0.2231 -0.0734 0.0098 -0.1281 0.0025 0.0839 0.0121 0.0186 -0.0214 6 FE1 1s 0.0919 -0.0621 0.0002 0.0047 0.0126 0.0031 -0.0377 0.0056 -0.0009 -0.0070 7 FE1 2px 0.0106 0.0009 -0.0012 0.0115 0.0003 0.0200 0.0014 0.0054 -0.0001 -0.0030 8 FE1 2px 0.0707 0.0063 -0.0085 0.0791 0.0018 0.1381 0.0097 0.0379 -0.0010 -0.0224 9 FE1 2px 0.0414 0.0042 0.0001 0.0299 0.0006 0.0676 0.0046 0.0116 0.0005 -0.0013 10 FE1 2px -0.0016 -0.0008 -0.0484 0.0068 0.0052 -0.0484 -0.0121 -0.0506 0.0246 0.0257 11 FE1 2px -0.0369 -0.0057 0.0462 0.0388 -0.0009 -0.0042 -0.0013 0.0226 -0.0154 -0.0289 12 FE1 2pz 0.0481 0.0145 0.0001 -0.0003 0.0179 -0.0004 0.0054 -0.0003 0.0003 0.0005 13 FE1 2pz 0.3220 0.0980 0.0009 -0.0024 0.1233 -0.0029 0.0371 -0.0023 0.0023 0.0036 14 FE1 2pz 0.2150 0.0558 0.0011 -0.0021 0.0707 -0.0013 0.0064 -0.0006 0.0002 -0.0006 15 FE1 2pz -0.2896 0.0886 -0.0098 0.0171 -0.0426 -0.0047 0.1336 -0.0035 0.0007 0.0175 16 FE1 2pz -0.2805 0.0689 0.0063 -0.0047 -0.0168 -0.0055 0.0629 -0.0095 -0.0015 0.0171 17 FE1 3d0 0.0660 0.0402 -0.0006 -0.0071 -0.0423 -0.0097 -0.0632 0.0004 0.0215 -0.0551 18 FE1 3d0 0.0447 0.0066 -0.0008 -0.0029 -0.0086 -0.0028 -0.0326 0.0009 0.0054 -0.0313 19 FE1 3d0 0.0978 -0.0500 0.0123 -0.0155 0.0091 -0.0031 -0.0628 -0.0075 0.0014 0.0058 20 FE1 3d1+ -0.0104 -0.0042 0.0021 0.0411 0.0025 0.0613 0.0129 -0.0094 0.4624 0.3836 21 FE1 3d1+ -0.0094 -0.0030 0.0061 0.0260 0.0004 0.0298 0.0070 -0.0014 0.1529 0.1248 22 FE1 3d1+ -0.0051 0.0086 0.0703 0.0225 -0.0020 0.0254 0.0124 0.0570 -0.0407 -0.0680 23 FE1 3d2+ 0.0002 -0.0005 0.0019 0.0348 0.0006 -0.0795 -0.0051 -0.0293 0.4041 -0.4481 24 FE1 3d2+ 0.0030 0.0001 -0.0061 0.0267 0.0001 -0.0424 -0.0043 -0.0187 0.1308 -0.1363 25 FE1 3d2+ 0.0317 0.0095 0.0597 -0.0521 0.0005 -0.0191 0.0047 -0.0033 -0.0046 0.0527 26 FE1 4f0 0.0016 0.0009 0.0000 0.0000 0.0026 0.0001 -0.0012 0.0002 -0.0002 -0.0004 27 FE1 4f1+ -0.0003 0.0000 -0.0001 -0.0008 -0.0001 -0.0009 0.0001 0.0022 -0.0007 -0.0004 28 FE1 4f2+ -0.0003 -0.0001 -0.0001 -0.0017 -0.0001 0.0037 0.0002 -0.0004 0.0000 -0.0002 29 FE1 4f3+ 0.0012 0.0008 0.0000 -0.0001 0.0032 0.0001 -0.0023 0.0002 0.0000 -0.0004 30 FE2 1s -0.0438 0.0841 -0.0004 0.0011 -0.0119 0.0034 -0.0577 0.0039 0.0001 0.0018 31 FE2 1s -0.0876 0.1640 -0.0017 0.0025 -0.0265 0.0073 -0.1223 0.0083 0.0007 0.0056 32 FE2 1s -0.0642 0.1519 0.0028 0.0008 -0.0103 0.0054 -0.0975 0.0066 -0.0017 -0.0026 33 FE2 1s -0.0137 -0.1242 -0.0295 0.0084 -0.0092 -0.0159 0.3654 -0.0200 0.0074 0.0003 34 FE2 1s -0.2208 0.2526 0.0793 -0.0093 0.0845 -0.0028 -0.0941 -0.0137 -0.0156 0.0326 35 FE2 1s -0.0895 0.0204 0.0027 -0.0062 -0.0047 -0.0021 0.0337 -0.0050 -0.0008 0.0052 36 FE2 2px 0.0007 0.0001 0.0517 0.0044 0.0002 0.0002 -0.0008 -0.0120 -0.0008 0.0002 37 FE2 2px 0.0044 0.0010 0.3494 0.0303 0.0015 0.0012 -0.0059 -0.0836 -0.0058 0.0015 38 FE2 2px 0.0022 0.0008 0.1862 0.0081 0.0006 0.0009 -0.0025 -0.0254 -0.0085 0.0030 39 FE2 2px -0.0056 0.0007 -0.1114 -0.0210 -0.0041 0.0224 0.0179 0.1389 0.0039 -0.0243 40 FE2 2px 0.0092 -0.0055 -0.1960 0.0123 0.0009 -0.0151 -0.0018 -0.0134 0.0326 -0.0034 41 FE2 2pz 0.0146 -0.0535 0.0004 0.0002 -0.0057 0.0011 -0.0155 0.0010 0.0002 0.0010 42 FE2 2pz 0.0976 -0.3602 0.0025 0.0015 -0.0397 0.0073 -0.1077 0.0067 0.0011 0.0071 43 FE2 2pz 0.0633 -0.2057 0.0006 0.0003 -0.0115 0.0034 -0.0487 0.0033 -0.0006 -0.0040 44 FE2 2pz -0.1687 0.2742 0.0112 0.0127 0.0073 -0.0116 0.2106 -0.0131 -0.0026 0.0151 45 FE2 2pz -0.1192 0.1934 0.0172 -0.0105 0.0223 -0.0011 0.0098 -0.0073 -0.0041 0.0055 46 FE2 3d0 0.0208 0.0058 0.0002 0.0000 0.0365 0.0003 -0.0290 0.0017 0.1365 0.6542 47 FE2 3d0 -0.0066 0.0043 0.0009 -0.0004 0.0193 -0.0001 -0.0013 0.0000 0.0319 0.1517 48 FE2 3d0 -0.0787 0.0373 -0.0204 0.0262 0.0034 -0.0017 -0.0097 0.0041 0.0051 -0.0110 49 FE2 3d1+ -0.0014 0.0004 0.0793 -0.0416 -0.0015 0.0002 0.0062 0.1017 0.6129 -0.0968 50 FE2 3d1+ -0.0017 -0.0002 0.0825 -0.0291 -0.0010 0.0046 0.0033 0.0640 0.1279 -0.0180 51 FE2 3d1+ -0.0031 0.0097 0.1914 -0.0322 -0.0032 0.0201 0.0159 0.0698 -0.0682 -0.0117 52 FE2 3d2+ -0.0006 0.0006 0.0518 0.0277 0.0010 0.0022 0.0029 0.0730 0.1676 -0.1661 53 FE2 3d2+ -0.0006 0.0016 0.0546 0.0221 0.0007 0.0025 0.0022 0.0468 0.0281 -0.0359 54 FE2 3d2+ 0.0001 -0.0147 0.0069 0.0042 0.0009 -0.0051 -0.0052 0.0368 -0.0041 0.0322 55 FE2 4f0 0.0003 -0.0003 0.0008 -0.0001 0.0008 0.0001 -0.0012 0.0002 -0.0002 -0.0008 56 FE2 4f1+ 0.0001 -0.0003 -0.0010 -0.0005 0.0000 -0.0009 -0.0001 0.0007 -0.0008 0.0001 57 FE2 4f2+ 0.0002 -0.0006 -0.0010 0.0010 0.0000 -0.0004 0.0000 0.0015 -0.0002 0.0003 58 FE2 4f3+ -0.0001 0.0004 0.0001 0.0000 -0.0003 0.0000 0.0010 -0.0001 0.0000 0.0001 59 H1 1s 0.0236 0.0171 0.0049 0.0401 -0.1232 0.1760 -0.0371 -0.0686 0.0015 -0.0212 60 H1 1s 0.0009 -0.0212 -0.0475 0.0250 -0.0431 0.0755 -0.0284 -0.0272 0.0024 -0.0426 61 H23 1s 0.0564 0.0336 -0.0049 -0.0301 -0.2508 -0.1683 -0.0894 0.0749 0.0026 0.0365 62 H23 1s 0.0188 -0.0364 0.0546 -0.0266 -0.0890 -0.0711 -0.0522 0.0292 -0.0020 0.0531 63 O1 1s -0.0902 -0.0726 0.0013 -0.0128 -0.0027 0.0483 -0.0015 -0.0334 0.0138 -0.0401 64 O1 1s 0.1316 0.0922 -0.0323 0.0422 0.0310 -0.0919 -0.0069 0.0616 -0.0171 0.0774 65 O1 2px 0.0091 -0.0003 0.0062 0.0842 -0.2581 0.3741 -0.0772 -0.1491 0.0199 -0.0356 66 O1 2px 0.0090 0.0016 0.0221 0.0701 -0.2121 0.3029 -0.0639 -0.1320 0.0177 -0.0507 67 O1 2px 0.0116 0.0222 0.0632 0.0034 -0.0269 0.0563 0.0012 -0.0311 -0.0026 -0.0109 68 O1 2pz -0.0032 0.0055 0.0275 -0.0111 0.1228 -0.1709 -0.3277 -0.3958 0.0324 -0.0007 69 O1 2pz 0.0290 0.0306 0.0572 -0.0234 0.1112 -0.1345 -0.2703 -0.3323 0.0219 0.0142 70 O1 2pz 0.1003 -0.0487 -0.1027 -0.0122 0.0488 -0.0422 -0.1045 -0.0779 0.0282 0.0347 71 O1 3d0 0.0000 -0.0025 -0.0013 -0.0012 0.0046 -0.0077 0.0031 0.0050 0.0019 0.0022 72 O1 3d1+ 0.0000 -0.0022 -0.0018 0.0003 -0.0014 0.0007 0.0007 -0.0001 -0.0005 0.0045 73 O1 3d2+ 0.0039 0.0034 0.0005 0.0035 -0.0066 0.0099 -0.0027 -0.0039 -0.0017 -0.0058 74 O23 1s -0.2275 -0.1510 -0.0041 0.0093 -0.0040 -0.0472 -0.0050 0.0324 -0.0112 0.0530 75 O23 1s 0.3430 0.1921 0.0343 -0.0356 0.0638 0.0915 -0.0114 -0.0565 0.0139 -0.1019 76 O23 2px -0.0114 0.0017 -0.0128 -0.6553 0.2463 0.3309 0.0971 -0.1546 0.0592 -0.0691 77 O23 2px 0.0038 0.0024 -0.0071 -0.5483 0.2036 0.2720 0.0752 -0.1421 0.0681 -0.0659 78 O23 2px 0.0156 -0.0154 0.1547 -0.1688 0.0187 0.0584 0.0167 -0.0345 0.0038 0.0505 79 O23 2py -0.0165 0.0023 0.0143 0.4543 0.4647 0.2221 0.1598 -0.0974 -0.0212 -0.0469 80 O23 2py -0.0167 0.0001 0.0276 0.3829 0.3821 0.1794 0.1304 -0.0782 -0.0295 -0.0658 81 O23 2py -0.0136 -0.0208 -0.0019 0.0872 0.0485 0.0343 0.0039 -0.0146 -0.0099 -0.0369 82 O23 2pz -0.0015 0.0111 -0.0281 0.0016 0.2415 0.2192 -0.5470 0.4499 -0.0349 -0.0482 83 O23 2pz 0.0639 0.0629 -0.0599 0.0130 0.2217 0.1740 -0.4562 0.3774 -0.0209 -0.0577 84 O23 2pz 0.2116 -0.0704 0.1718 -0.0072 0.1020 0.0513 -0.1842 0.0791 -0.0385 -0.0315 85 O23 3d2- 0.0093 0.0062 -0.0005 -0.0009 -0.0111 -0.0092 -0.0053 0.0046 -0.0007 0.0062 86 O23 3d1- 0.0003 0.0037 -0.0024 -0.0005 0.0022 0.0008 -0.0011 0.0003 0.0007 0.0037 87 O23 3d0 -0.0006 -0.0050 0.0013 0.0012 0.0092 0.0070 0.0064 -0.0055 -0.0024 -0.0038 88 O23 3d1+ 0.0010 0.0026 0.0006 0.0017 0.0017 0.0003 -0.0015 0.0002 -0.0026 0.0047 89 O23 3d2+ -0.0050 -0.0035 0.0002 0.0015 0.0070 0.0029 0.0031 -0.0011 -0.0051 -0.0009 90 N12 1s -0.0930 -0.0290 0.0030 0.0079 -0.0116 0.0035 0.0143 0.0035 -0.0024 -0.0039 91 N12 2px 0.2190 0.0682 -0.0053 -0.0177 0.0283 -0.0134 -0.0314 -0.0161 0.0127 0.0160 92 N12 2px 0.2211 0.0656 -0.0118 -0.0270 0.0322 0.0041 -0.0362 -0.0105 0.0155 0.0393 93 N12 2py 0.3812 0.1186 -0.0104 -0.0370 0.0491 -0.0113 -0.0535 -0.0119 0.0066 0.0261 94 N12 2py 0.3631 0.1137 -0.0081 -0.0395 0.0523 -0.0236 -0.0544 -0.0234 0.0187 0.0558 95 N12 2pz 0.3086 0.0963 -0.0083 -0.0235 0.0355 -0.0117 -0.0418 -0.0108 0.0107 0.0190 96 N12 2pz 0.3768 0.1194 -0.0165 -0.0378 0.0671 -0.0093 -0.0736 -0.0223 0.0183 0.0426 97 N3 1s -0.0351 -0.0131 -0.0036 -0.0088 -0.0054 -0.0041 0.0056 -0.0055 0.0028 0.0088 98 N3 2px -0.0920 -0.0346 -0.0081 -0.0260 -0.0139 -0.0097 0.0111 -0.0144 0.0037 0.0205 99 N3 2px -0.0530 -0.0225 -0.0131 -0.0306 -0.0133 -0.0097 0.0100 -0.0184 0.0144 0.0508 100 N3 2pz 0.1759 0.0671 0.0162 0.0492 0.0276 0.0204 -0.0263 0.0292 -0.0162 -0.0573 101 N3 2pz 0.2196 0.0863 0.0274 0.0738 0.0447 0.0251 -0.0415 0.0514 -0.0292 -0.0996 102 N45 1s 0.0342 -0.0863 -0.0698 0.0059 0.0044 -0.0019 -0.0128 -0.0076 0.0100 -0.0037 103 N45 2px -0.0859 0.2147 0.1725 -0.0117 -0.0100 0.0055 0.0339 0.0230 -0.0300 0.0083 104 N45 2px -0.0787 0.1752 0.3238 -0.0271 -0.0103 0.0124 0.0322 0.0146 -0.0671 0.0049 105 N45 2py -0.1485 0.3709 0.3144 -0.0249 -0.0174 0.0066 0.0579 0.0290 -0.0512 0.0176 106 N45 2py -0.1281 0.2690 0.2422 -0.0085 -0.0146 0.0052 0.0437 0.0386 -0.0461 0.0245 107 N45 2pz 0.1182 -0.2983 -0.2589 0.0171 0.0120 -0.0055 -0.0390 -0.0251 0.0428 -0.0187 108 N45 2pz 0.1242 -0.3506 -0.2733 0.0429 0.0243 -0.0103 -0.1132 -0.0309 0.0606 -0.0124 109 N6 1s 0.0162 -0.0420 0.0724 -0.0058 0.0019 0.0029 -0.0051 0.0091 -0.0108 0.0019 110 N6 2px 0.0806 -0.2078 0.3666 -0.0278 0.0088 0.0135 -0.0277 0.0433 -0.0609 0.0139 111 N6 2px 0.0709 -0.1587 0.4092 -0.0296 0.0081 0.0154 -0.0229 0.0456 -0.0835 0.0217 112 N6 2pz 0.0550 -0.1439 0.2633 -0.0173 0.0051 0.0082 -0.0151 0.0287 -0.0453 0.0081 113 N6 2pz 0.0554 -0.1639 0.2744 -0.0213 0.0087 0.0150 -0.0423 0.0422 -0.0589 0.0086 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0021 0.9979 0.9768 0.0304 0.0218 0.0213 0.0200 0.0187 0.0184 0.0122 1 FE1 1s -0.0009 -0.0017 -0.0003 -0.0047 0.0438 0.0965 0.0192 -0.0088 -0.0026 0.1386 2 FE1 1s -0.0018 -0.0027 -0.0004 -0.0059 0.1073 0.2387 0.0504 -0.0360 -0.0057 0.4313 3 FE1 1s -0.0031 -0.0092 -0.0019 -0.0198 0.0714 0.1514 0.0205 0.0356 -0.0067 -0.0594 4 FE1 1s 0.0132 0.0382 0.0094 0.0460 -0.3446 -0.7720 -0.1248 -0.1565 0.0443 -0.9655 5 FE1 1s -0.0019 -0.0163 -0.0225 0.1840 0.4694 0.9457 0.1764 0.2403 -0.1037 -0.2149 6 FE1 1s 0.0015 -0.0025 0.0000 -0.0395 -0.0039 -0.0077 0.0040 -0.0115 -0.0056 -0.0472 7 FE1 2px 0.0003 -0.0036 -0.0001 -0.0002 -0.0058 0.0017 0.0053 -0.0005 -0.0175 -0.0005 8 FE1 2px 0.0017 -0.0262 -0.0009 -0.0019 -0.0465 0.0140 0.0448 -0.0038 -0.1442 -0.0043 9 FE1 2px 0.0013 -0.0014 0.0008 0.0020 0.0098 -0.0133 0.0282 0.0032 0.0352 0.0018 10 FE1 2px -0.0092 0.0437 -0.0326 -0.0066 -0.0260 0.0355 -0.1825 -0.0008 0.2995 0.0257 11 FE1 2px 0.0012 -0.0427 -0.0069 -0.0093 -0.0588 0.0204 0.0460 0.0071 -0.0721 -0.0049 12 FE1 2pz 0.0000 0.0003 0.0002 0.0087 -0.0031 -0.0060 -0.0012 -0.0038 0.0003 -0.0077 13 FE1 2pz 0.0000 0.0022 0.0017 0.0674 -0.0252 -0.0494 -0.0103 -0.0279 0.0023 -0.0683 14 FE1 2pz 0.0006 0.0021 0.0010 -0.0143 -0.0124 -0.0296 -0.0056 0.0177 0.0007 0.0364 15 FE1 2pz -0.0135 -0.0446 -0.0208 0.0426 0.1489 0.3729 0.0448 0.2300 -0.0426 0.1347 16 FE1 2pz -0.0050 -0.0034 -0.0022 0.0244 -0.0393 -0.0658 -0.0174 -0.0071 0.0109 0.1296 17 FE1 3d0 0.0320 0.1056 0.0540 -0.1976 0.1613 0.3088 0.0054 0.3494 -0.0268 -0.3101 18 FE1 3d0 0.0147 0.0429 0.0204 0.1358 -0.1963 -0.3942 -0.0038 -0.4743 0.0403 0.5272 19 FE1 3d0 0.0058 0.0366 0.0151 0.0046 -0.0966 -0.2209 -0.0304 -0.2541 0.0624 0.1196 20 FE1 3d1+ 0.0404 0.4359 0.4638 0.0069 0.0272 -0.0623 0.1105 -0.0085 0.0145 0.0227 21 FE1 3d1+ 0.0156 0.1389 0.1549 -0.0096 0.0107 0.0539 -0.1319 0.0166 -0.0053 -0.0446 22 FE1 3d1+ 0.0025 -0.0909 0.0098 0.0114 -0.0147 -0.0160 0.1227 0.0047 -0.1732 -0.0261 23 FE1 3d2+ -0.0435 -0.5020 0.4082 0.0017 0.0936 -0.0396 -0.0391 -0.0048 0.0354 0.0036 24 FE1 3d2+ -0.0144 -0.1501 0.1228 -0.0021 -0.0687 0.0209 0.0739 0.0067 -0.0438 -0.0003 25 FE1 3d2+ 0.0091 0.0517 0.0316 0.0076 0.0133 0.0152 -0.0753 0.0115 0.0665 -0.0390 26 FE1 4f0 0.0001 0.0001 0.0000 -0.0098 0.0051 0.0104 0.0030 -0.0027 -0.0005 0.0064 27 FE1 4f1+ 0.0002 -0.0006 -0.0003 0.0006 0.0036 -0.0025 0.0037 -0.0001 -0.0055 0.0002 28 FE1 4f2+ -0.0001 -0.0002 -0.0001 0.0000 0.0042 -0.0014 -0.0052 -0.0004 0.0044 -0.0002 29 FE1 4f3+ 0.0001 0.0002 0.0001 -0.0017 0.0012 0.0028 0.0012 -0.0050 0.0003 -0.0004 30 FE2 1s -0.0004 -0.0016 -0.0001 -0.1216 -0.0061 -0.0209 -0.0019 -0.0067 0.0019 0.0535 31 FE2 1s -0.0015 -0.0052 -0.0007 -0.3214 -0.0151 -0.0545 -0.0057 -0.0135 0.0049 0.1570 32 FE2 1s 0.0016 0.0034 0.0026 -0.1172 -0.0146 -0.0361 -0.0013 -0.0314 0.0033 0.0144 33 FE2 1s -0.0078 -0.0280 -0.0201 1.0138 0.1757 0.4585 0.0521 0.2991 -0.0627 -0.4876 34 FE2 1s -0.0026 0.0130 0.0226 -0.3643 -0.4337 -0.8671 -0.1600 -0.2742 0.1048 0.6369 35 FE2 1s -0.0008 0.0015 0.0013 0.0339 0.0027 -0.0039 -0.0051 0.0124 0.0083 0.0210 36 FE2 2px 0.0007 -0.0002 -0.0005 -0.0003 -0.0170 0.0090 -0.0051 0.0007 0.0158 0.0002 37 FE2 2px 0.0054 -0.0012 -0.0040 -0.0020 -0.1357 0.0717 -0.0412 0.0056 0.1277 0.0017 38 FE2 2px 0.0018 -0.0008 0.0059 -0.0005 0.0353 -0.0200 0.0115 -0.0019 -0.0352 -0.0002 39 FE2 2px -0.0055 -0.0262 0.0256 0.0136 0.3657 -0.1863 0.1246 -0.0186 -0.4249 -0.0061 40 FE2 2px -0.0147 0.0154 -0.0307 0.0013 -0.0140 0.0092 -0.0196 -0.0041 -0.0068 0.0006 41 FE2 2pz -0.0003 -0.0009 -0.0003 -0.0149 0.0061 0.0116 0.0016 0.0064 -0.0005 -0.0144 42 FE2 2pz -0.0025 -0.0069 -0.0020 -0.1178 0.0486 0.0931 0.0127 0.0513 -0.0044 -0.1184 43 FE2 2pz 0.0013 0.0027 0.0006 -0.0086 -0.0182 -0.0394 -0.0039 -0.0259 0.0020 0.0857 44 FE2 2pz -0.0081 -0.0243 -0.0071 0.4174 -0.0647 -0.0448 -0.0224 0.0544 -0.0162 0.2275 45 FE2 2pz 0.0005 0.0054 0.0074 -0.0165 -0.0876 -0.2025 -0.0421 -0.0346 0.0370 0.1060 46 FE2 3d0 -0.2225 -0.5558 -0.1229 -0.0011 0.0658 0.1307 0.0162 0.0644 -0.0069 -0.0198 47 FE2 3d0 -0.0511 -0.1278 -0.0272 0.0231 -0.0395 -0.0790 -0.0122 -0.0324 0.0041 0.0003 48 FE2 3d0 -0.0038 -0.0062 -0.0185 0.0258 -0.0867 -0.0697 -0.0087 0.0159 -0.0316 0.0568 49 FE2 3d1+ 0.2795 0.0584 -0.6044 -0.0026 -0.0900 0.0463 -0.0149 0.0028 0.0291 0.0001 50 FE2 3d1+ 0.0671 0.0080 -0.1147 0.0006 0.0817 -0.0437 0.0138 -0.0043 -0.0393 -0.0001 51 FE2 3d1+ 0.0087 -0.0494 0.0733 0.0176 0.1812 -0.0846 0.0644 0.0010 -0.1421 -0.0176 52 FE2 3d2+ -0.8366 0.2186 -0.1689 0.0025 0.0151 0.0001 -0.0240 0.0041 0.1135 0.0026 53 FE2 3d2+ -0.1819 0.0430 -0.0275 -0.0022 -0.0192 0.0031 0.0217 -0.0042 -0.1172 -0.0044 54 FE2 3d2+ 0.0224 0.0235 0.0276 -0.0121 0.0167 -0.0189 0.0050 -0.0144 -0.1278 0.0142 55 FE2 4f0 0.0003 0.0008 0.0004 -0.0003 -0.0034 -0.0075 -0.0008 -0.0043 0.0005 0.0035 56 FE2 4f1+ -0.0003 0.0000 0.0004 -0.0001 0.0017 -0.0009 -0.0012 -0.0003 0.0010 0.0006 57 FE2 4f2+ 0.0009 -0.0001 0.0003 -0.0002 -0.0012 0.0004 0.0003 -0.0003 -0.0056 -0.0001 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0016 0.0010 0.0022 0.0003 0.0003 0.0000 -0.0006 59 H1 1s -0.0035 -0.0293 -0.0188 0.0036 -0.0542 -0.0103 0.3207 -0.1736 0.1446 -0.1249 60 H1 1s -0.0088 -0.0462 -0.0262 -0.0893 -0.0709 0.0357 0.4256 -0.1720 0.1428 -0.0505 61 H23 1s -0.0013 0.0171 0.0167 -0.0006 0.0559 0.0416 -0.2370 -0.4928 -0.0950 -0.2433 62 H23 1s 0.0075 0.0444 0.0300 -0.1720 0.1575 0.1449 -0.3113 -0.5204 -0.0809 -0.0840 63 O1 1s -0.0090 -0.0443 -0.0226 0.1278 0.0434 -0.1510 0.1755 -0.0917 0.0951 -0.3860 64 O1 1s 0.0184 0.0886 0.0300 -0.0526 -0.0001 0.0704 -0.1830 0.0743 -0.0818 -0.0624 65 O1 2px -0.0100 -0.0522 -0.0399 0.2063 0.1280 -0.2608 -0.6695 0.2748 -0.2146 0.0601 66 O1 2px -0.0125 -0.0647 -0.0455 0.0354 -0.0546 0.0084 0.1442 -0.0765 0.0163 -0.0267 67 O1 2px 0.0013 -0.0048 -0.0030 0.0674 -0.0400 -0.0199 0.0074 -0.0366 0.0374 -0.0287 68 O1 2pz -0.0186 0.0731 -0.0784 0.3513 0.3474 0.0479 0.3101 -0.0733 -0.5390 0.1342 69 O1 2pz -0.0131 0.0785 -0.0612 -0.0494 -0.1538 -0.0834 -0.2003 0.0028 0.3176 -0.0414 70 O1 2pz -0.0002 0.0733 -0.0109 -0.1240 -0.1537 -0.2650 -0.1902 -0.1443 0.1826 0.1357 71 O1 3d0 0.0002 0.0030 0.0035 -0.0006 0.0166 0.0214 -0.0151 0.0217 -0.0340 -0.0042 72 O1 3d1+ 0.0007 0.0061 -0.0004 0.0122 -0.0080 -0.0177 -0.0128 -0.0116 0.0060 0.0374 73 O1 3d2+ -0.0004 -0.0067 -0.0017 0.0137 -0.0162 -0.0245 0.0396 -0.0371 0.0180 -0.0267 74 O23 1s 0.0040 0.0336 0.0195 0.2482 -0.1687 -0.1023 -0.1937 -0.2768 -0.0562 -0.7757 75 O23 1s -0.0097 -0.0720 -0.0246 -0.0909 0.0413 0.0108 0.1564 0.2146 0.0576 -0.1028 76 O23 2px -0.0616 -0.0336 0.0765 -0.2323 -0.5393 0.5867 -0.2396 -0.4508 -0.6442 -0.0408 77 O23 2px -0.0535 -0.0330 0.0742 -0.0272 0.4267 -0.2209 0.0950 0.1291 0.4026 0.0204 78 O23 2px 0.0162 0.0421 0.0692 -0.0390 0.2570 -0.0518 -0.0156 0.0452 0.2599 0.0382 79 O23 2py 0.0390 -0.0046 -0.0827 -0.3469 0.8367 0.1886 -0.3218 -0.7115 0.2108 -0.0659 80 O23 2py 0.0309 -0.0296 -0.0891 -0.0613 -0.3049 0.1190 0.0729 0.1609 -0.2437 0.0649 81 O23 2py -0.0081 -0.0404 -0.0355 -0.1080 -0.1067 0.1059 0.0238 0.0503 -0.1055 0.0841 82 O23 2pz 0.0401 -0.0209 0.0979 0.6976 -0.0615 0.6263 -0.1763 -0.1136 0.5202 0.2860 83 O23 2pz 0.0333 -0.0296 0.0821 -0.1006 -0.0603 -0.4023 0.1155 -0.0049 -0.2926 -0.0869 84 O23 2pz 0.0132 -0.0252 0.0515 -0.2413 -0.2704 -0.6427 0.0463 -0.2426 -0.0706 0.1899 85 O23 3d2- 0.0008 0.0069 -0.0010 0.0231 -0.0085 -0.0361 -0.0385 -0.0810 -0.0095 -0.0467 86 O23 3d1- 0.0003 0.0022 -0.0001 -0.0206 0.0313 0.0268 -0.0015 0.0161 0.0020 -0.0634 87 O23 3d0 0.0002 -0.0022 -0.0036 0.0006 0.0125 0.0425 0.0189 0.0527 0.0259 -0.0002 88 O23 3d1+ -0.0002 0.0043 -0.0020 -0.0138 -0.0121 0.0290 -0.0093 0.0090 0.0023 -0.0348 89 O23 3d2+ 0.0004 -0.0011 -0.0050 -0.0126 0.0209 0.0119 0.0083 0.0437 0.0004 0.0316 90 N12 1s -0.0003 -0.0107 -0.0024 0.0071 0.0083 0.0353 0.0072 -0.0022 -0.0150 0.0463 91 N12 2px 0.0012 0.0327 0.0111 -0.0104 -0.0242 -0.0598 -0.0347 0.0108 0.0468 -0.1074 92 N12 2px 0.0015 0.0634 0.0089 -0.0084 -0.0168 -0.0942 -0.0323 -0.0213 0.0401 -0.0314 93 N12 2py 0.0025 0.0536 0.0088 -0.0173 -0.0189 -0.1250 -0.0305 0.0159 0.0504 -0.1821 94 N12 2py 0.0051 0.0912 0.0245 -0.0044 -0.0500 -0.1302 -0.1042 -0.0332 0.0785 -0.0725 95 N12 2pz 0.0030 0.0443 0.0123 -0.0015 -0.0403 -0.1140 -0.0250 -0.0263 0.0362 -0.1051 96 N12 2pz 0.0048 0.0765 0.0135 -0.0477 -0.0242 -0.1430 -0.0896 0.0425 0.0862 -0.1369 97 N3 1s -0.0014 0.0081 0.0012 0.0031 0.0139 0.0107 0.0010 -0.0015 0.0150 0.0264 98 N3 2px -0.0033 0.0205 0.0007 0.0055 0.0255 0.0051 0.0033 -0.0175 0.0377 0.0726 99 N3 2px -0.0022 0.0554 0.0092 -0.0021 0.0392 0.0481 -0.0447 0.0132 0.0457 0.0221 100 N3 2pz 0.0058 -0.0553 -0.0093 -0.0045 -0.0674 -0.0545 0.0103 0.0005 -0.0733 -0.1168 101 N3 2pz 0.0053 -0.1042 -0.0140 -0.0313 -0.1014 -0.0750 0.0725 0.0354 -0.1344 -0.0938 102 N45 1s -0.0028 0.0046 -0.0114 -0.0438 -0.0306 -0.0226 -0.0107 -0.0099 0.0109 0.0585 103 N45 2px 0.0051 -0.0116 0.0336 0.1014 0.0667 0.0441 0.0278 0.0215 -0.0424 -0.1117 104 N45 2px 0.0198 -0.0377 0.0619 0.0664 0.0429 0.0293 0.0100 0.0253 0.0483 -0.0423 105 N45 2py 0.0197 -0.0201 0.0560 0.1759 0.1101 0.0821 0.0344 0.0380 -0.0345 -0.1939 106 N45 2py 0.0186 -0.0120 0.0559 0.0951 0.0449 0.0480 0.0226 0.0270 -0.0805 -0.0590 107 N45 2pz -0.0108 0.0194 -0.0458 -0.1304 -0.0750 -0.0546 -0.0266 -0.0247 0.0340 0.1563 108 N45 2pz -0.0210 0.0240 -0.0699 -0.2021 -0.1784 -0.1207 -0.0408 -0.0565 0.0282 0.0986 109 N6 1s 0.0036 -0.0030 0.0124 -0.0209 0.0104 -0.0244 0.0046 -0.0048 -0.0092 0.0285 110 N6 2px 0.0220 -0.0176 0.0684 -0.0971 0.0460 -0.1029 0.0188 -0.0217 -0.0408 0.1078 111 N6 2px 0.0316 -0.0205 0.0950 -0.0591 0.0226 -0.0581 0.0069 -0.0209 -0.0248 0.0405 112 N6 2pz 0.0146 -0.0099 0.0487 -0.0623 0.0280 -0.0603 0.0119 -0.0123 -0.0285 0.0765 113 N6 2pz 0.0186 -0.0240 0.0614 -0.0873 0.0280 -0.1068 0.0119 -0.0247 -0.0386 0.0415 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0102 0.0090 0.0083 0.0075 0.0067 0.0061 0.0054 0.0054 0.0047 0.0041 1 FE1 1s -0.0060 -0.0036 0.0679 -0.0017 0.0040 0.0016 0.0807 0.1838 0.0057 -0.0361 2 FE1 1s -0.0165 -0.0125 0.2131 -0.0060 0.0145 0.0068 0.2948 0.6715 0.0251 -0.1341 3 FE1 1s -0.0114 0.0063 -0.0211 0.0033 -0.0075 -0.0068 -0.1486 -0.3411 -0.0304 0.0603 4 FE1 1s -0.1434 0.0220 -0.6921 -0.0128 -0.0574 -0.0074 -0.7158 -1.5871 0.0911 0.7024 5 FE1 1s -1.0497 -0.0369 0.9980 0.0467 0.2948 -0.0355 -0.6267 -1.3958 -0.1193 -1.0172 6 FE1 1s -0.0915 0.0002 0.0708 -0.0009 0.0117 -0.0076 -0.0754 -0.1638 -0.0045 -0.0248 7 FE1 2px 0.0002 -0.0490 -0.0006 -0.0156 0.0180 0.0133 0.0456 -0.0221 0.0281 0.0052 8 FE1 2px 0.0021 -0.4359 -0.0061 -0.1408 0.1684 0.1249 0.4295 -0.2085 0.2760 0.0537 9 FE1 2px -0.0033 0.2619 -0.0004 0.0975 -0.1224 -0.1077 -0.4345 0.2107 -0.2870 -0.0603 10 FE1 2px -0.0105 0.6761 0.0433 0.3341 -0.5205 0.1442 -0.2795 0.1447 -0.4637 0.2187 11 FE1 2px -0.0084 0.0663 0.0004 0.1682 0.1395 -0.0036 -0.2090 0.1016 0.1274 0.1604 12 FE1 2pz 0.0302 -0.0012 0.0655 0.0026 0.0057 -0.0017 -0.0111 -0.0184 -0.0004 -0.0052 13 FE1 2pz 0.2646 -0.0107 0.5838 0.0238 0.0527 -0.0157 -0.1047 -0.1729 -0.0042 -0.0571 14 FE1 2pz -0.1671 0.0063 -0.4351 -0.0191 -0.0425 0.0138 0.1064 0.1789 0.0048 0.0373 15 FE1 2pz -0.3832 0.0428 -0.8517 -0.0302 -0.1272 0.0361 0.3098 0.6901 0.0895 0.5409 16 FE1 2pz 0.3003 0.0052 -0.2723 0.0150 -0.0365 0.0132 0.1625 0.3771 0.0373 0.1597 17 FE1 3d0 0.1745 -0.0056 0.0535 0.0362 0.0120 -0.0047 0.0297 0.0983 0.0236 0.0484 18 FE1 3d0 -0.3546 0.0079 -0.1049 -0.0638 -0.0223 0.0036 -0.0634 -0.2254 -0.0631 -0.1419 19 FE1 3d0 0.2539 0.0245 0.2846 -0.0376 -0.1191 -0.0113 -0.0479 -0.2081 -0.1927 -0.2462 20 FE1 3d1+ -0.0372 -0.0648 -0.0285 0.4333 0.2846 -0.1372 -0.0274 0.0214 0.0651 -0.0637 21 FE1 3d1+ 0.0634 0.1058 0.0476 -0.7820 -0.6505 0.2320 0.1182 -0.0664 -0.2457 0.0593 22 FE1 3d1+ -0.0285 -0.1594 -0.0743 -0.0878 0.3062 -0.0235 -0.0790 -0.0021 0.1198 -0.0827 23 FE1 3d2+ -0.0005 -0.1602 0.0197 0.2155 -0.4276 -0.1314 0.1041 -0.0573 0.0625 0.0337 24 FE1 3d2+ -0.0038 0.2090 -0.0360 -0.3282 0.8916 0.2874 -0.2953 0.1544 -0.0546 -0.0278 25 FE1 3d2+ 0.0003 0.2085 -0.0119 -0.0735 0.0330 0.1348 -0.0183 -0.0083 0.1613 0.2144 26 FE1 4f0 -0.0222 -0.0008 -0.0498 -0.0001 -0.0026 0.0000 -0.0114 -0.0345 0.0046 0.0117 27 FE1 4f1+ 0.0023 0.0034 0.0065 0.0158 0.0031 0.0116 0.0148 -0.0066 -0.0422 -0.0246 28 FE1 4f2+ -0.0007 -0.0001 -0.0015 -0.0029 0.0074 0.0071 0.0100 -0.0059 0.0302 0.0335 29 FE1 4f3+ -0.0046 0.0001 0.0001 -0.0006 -0.0005 -0.0005 -0.0035 -0.0064 0.0024 0.0179 30 FE2 1s 0.1250 -0.0007 -0.0325 0.0055 0.0037 0.0041 -0.0357 -0.0790 -0.0093 -0.0348 31 FE2 1s 0.3998 -0.0020 -0.1061 0.0189 0.0117 0.0152 -0.1144 -0.2531 -0.0321 -0.1239 32 FE2 1s -0.0685 -0.0005 0.0267 -0.0068 -0.0009 -0.0090 0.0051 0.0093 0.0088 0.0460 33 FE2 1s -1.3486 0.0027 0.0114 -0.0328 0.0107 -0.0162 0.3664 0.8424 0.1798 0.5002 34 FE2 1s 1.7347 0.0248 -0.7987 -0.0094 -0.2446 0.0638 0.7576 1.6961 0.0453 0.4987 35 FE2 1s 0.0296 -0.0020 -0.0782 -0.0064 -0.0150 0.0026 0.0720 0.1558 0.0043 0.0437 36 FE2 2px -0.0014 -0.0206 0.0003 0.0177 -0.0088 0.0451 -0.0278 0.0121 -0.0091 0.0112 37 FE2 2px -0.0122 -0.1789 0.0022 0.1574 -0.0797 0.4110 -0.2596 0.1131 -0.0860 0.1066 38 FE2 2px 0.0061 0.1128 -0.0011 -0.1011 0.0566 -0.3313 0.2081 -0.0903 0.0750 -0.1107 39 FE2 2px 0.0356 0.1490 -0.0279 -0.3914 0.2324 -0.6318 0.4159 -0.1954 0.1593 -0.0126 40 FE2 2px -0.0086 0.0375 0.0074 -0.0068 -0.0135 -0.0155 0.2115 -0.0992 0.0228 -0.0786 41 FE2 2pz -0.0392 -0.0001 0.0200 -0.0009 0.0016 -0.0021 -0.0130 -0.0299 -0.0028 -0.0106 42 FE2 2pz -0.3338 -0.0014 0.1735 -0.0080 0.0150 -0.0193 -0.1226 -0.2814 -0.0268 -0.1021 43 FE2 2pz 0.1967 -0.0001 -0.1230 0.0055 -0.0078 0.0162 0.0856 0.1978 0.0231 0.0936 44 FE2 2pz 0.5691 0.0163 -0.5474 0.0180 -0.0764 0.0338 0.5343 1.2501 0.1200 0.3990 45 FE2 2pz 0.3101 0.0024 -0.2668 -0.0229 -0.0799 0.0186 0.2393 0.5187 0.0084 0.1658 46 FE2 3d0 0.0646 -0.0005 -0.2016 0.0132 -0.0028 0.0006 -0.0009 -0.0108 0.0099 0.0142 47 FE2 3d0 -0.0961 0.0000 0.3202 -0.0219 0.0023 -0.0040 0.0343 0.1010 -0.0123 0.0044 48 FE2 3d0 -0.1408 0.0238 -0.0849 0.0354 -0.0057 0.0370 0.1640 0.3914 0.0867 0.1328 49 FE2 3d1+ 0.0112 -0.0903 -0.0102 -0.1354 -0.0295 -0.3341 -0.1779 0.0823 0.0769 -0.0899 50 FE2 3d1+ -0.0191 0.1372 0.0204 0.2394 0.0393 0.7009 0.3905 -0.1831 -0.0976 0.1343 51 FE2 3d1+ -0.0060 -0.0730 -0.0381 -0.1151 0.2199 -0.1668 0.0955 -0.0636 0.0412 0.1529 52 FE2 3d2+ 0.0026 -0.1024 -0.0112 -0.0303 0.1007 -0.1497 0.0417 -0.0142 -0.2431 0.2725 53 FE2 3d2+ -0.0088 0.1507 0.0177 0.0743 -0.1557 0.3342 -0.0358 0.0045 0.4802 -0.5557 54 FE2 3d2+ 0.0195 0.1142 0.0363 -0.0915 -0.1736 -0.0564 0.0031 0.0172 0.0549 -0.0682 55 FE2 4f0 -0.0039 0.0000 0.0076 -0.0010 -0.0002 0.0008 -0.0060 -0.0147 -0.0023 -0.0071 56 FE2 4f1+ 0.0001 0.0051 -0.0004 0.0129 0.0041 -0.0049 0.0043 -0.0014 -0.0017 -0.0127 57 FE2 4f2+ -0.0001 0.0076 0.0005 0.0014 -0.0028 -0.0005 0.0028 -0.0014 -0.0016 -0.0011 58 FE2 4f3+ 0.0011 -0.0001 -0.0039 0.0003 -0.0001 0.0001 -0.0004 -0.0008 0.0001 0.0031 59 H1 1s 0.0429 0.1021 0.0571 0.0704 -0.0014 -0.0502 0.0428 -0.0160 -0.0822 -0.0413 60 H1 1s 0.0595 0.0604 0.0150 0.0201 0.0175 -0.0752 0.0392 0.0195 -0.0344 -0.1143 61 H23 1s 0.0731 -0.0969 0.1027 -0.0671 0.0049 0.0449 -0.0540 0.0174 0.1167 0.1933 62 H23 1s 0.1273 -0.0555 0.0419 -0.0312 -0.0464 0.0690 0.0095 0.0572 -0.0184 -0.0079 63 O1 1s 0.1956 0.6397 -0.0242 0.1278 0.0634 0.0644 0.1468 0.0996 0.0754 -0.0152 64 O1 1s 0.0138 0.1379 -0.0591 -0.0625 -0.1852 0.0501 0.2354 0.0730 0.0754 -0.1318 65 O1 2px 0.0277 0.1699 0.0328 0.1952 0.2108 -0.0188 -0.0831 -0.0237 -0.0546 -0.0988 66 O1 2px -0.0150 -0.1641 -0.0403 -0.0606 0.0366 0.1240 -0.0458 0.0406 0.1513 0.2024 67 O1 2px -0.0888 -0.2077 -0.0448 -0.0808 -0.0604 0.0793 -0.0565 -0.0483 -0.0432 0.0399 68 O1 2pz 0.1061 -0.1082 -0.0794 0.0391 -0.1621 0.1229 -0.2053 -0.1045 -0.1190 0.0657 69 O1 2pz -0.1481 0.0538 0.1165 -0.0651 0.0439 -0.1573 0.4702 0.1420 0.1885 -0.1412 70 O1 2pz 0.2556 0.0550 0.1504 -0.1315 -0.0950 -0.2188 0.7343 0.1078 0.1216 -0.1847 71 O1 3d0 -0.0161 0.0684 -0.0800 -0.1152 -0.0226 0.0713 0.0312 0.0719 0.1408 0.0830 72 O1 3d1+ -0.0201 -0.0079 0.0179 0.0147 0.0004 0.0410 0.4529 0.0810 0.1890 -0.0811 73 O1 3d2+ 0.0152 0.0574 0.0531 0.0799 0.0512 -0.0221 -0.0412 -0.0431 -0.1324 -0.1355 74 O23 1s 0.3735 -0.6403 -0.1089 -0.0651 -0.0651 -0.0591 0.0201 0.2884 -0.0700 -0.2291 75 O23 1s -0.0064 -0.1223 -0.1613 0.0802 0.1221 -0.0492 -0.0200 0.3763 -0.1253 -0.1043 76 O23 2px -0.0515 0.3745 -0.0455 0.2259 0.0483 -0.1484 0.1183 0.0206 -0.1320 0.1129 77 O23 2px 0.0100 -0.4111 0.0252 -0.4039 0.2249 0.3533 -0.2371 0.0828 0.2249 -0.1751 78 O23 2px 0.1234 -0.2993 0.0372 -0.3954 -0.0588 0.3021 -0.0520 0.0663 0.0104 -0.2654 79 O23 2py -0.1037 -0.0131 -0.0939 0.0856 0.1977 0.0680 -0.0678 0.1662 0.0230 -0.1631 80 O23 2py 0.0252 0.0463 0.0840 0.1654 -0.0817 -0.0726 0.0484 -0.0829 0.0265 0.3528 81 O23 2py 0.1548 -0.0941 0.0531 0.1213 0.0156 -0.0863 0.0454 0.0919 -0.0843 -0.0871 82 O23 2pz 0.2100 0.1149 -0.1810 -0.0202 0.1601 -0.1074 -0.0196 -0.3801 0.1044 -0.0816 83 O23 2pz -0.3046 -0.0548 0.2351 0.0092 -0.0710 0.1387 -0.0538 0.7398 -0.1959 0.1088 84 O23 2pz 0.4177 -0.0608 0.1936 0.0534 -0.0442 0.2064 -0.2335 0.9519 -0.1767 0.2724 85 O23 3d2- 0.0273 -0.0020 0.0956 0.0560 -0.1010 -0.0777 0.0089 -0.1312 0.1143 0.6215 86 O23 3d1- 0.0355 -0.0124 -0.0263 -0.0227 0.1268 0.0583 0.1882 -0.6078 -0.0356 0.0342 87 O23 3d0 -0.0442 -0.0678 -0.1690 0.1224 0.0088 -0.0689 0.0710 0.1543 -0.1093 0.0630 88 O23 3d1+ 0.0169 0.0064 -0.0075 0.1176 -0.1852 -0.0393 -0.0929 -0.2682 0.3796 -0.2118 89 O23 3d2+ -0.0227 0.1024 -0.0521 0.2634 -0.0740 -0.1636 0.1123 0.0237 -0.1501 0.1101 90 N12 1s 0.0457 -0.0258 0.1163 -0.0034 0.0052 0.0033 0.0420 -0.0020 -0.0544 0.0313 91 N12 2px -0.0659 0.0860 -0.2043 -0.0354 -0.0322 0.0106 -0.0618 -0.0094 0.0906 -0.0290 92 N12 2px 0.0014 -0.0925 -0.0279 -0.0755 -0.3043 0.0282 0.0453 -0.0323 -0.2843 0.1226 93 N12 2py -0.1198 0.0707 -0.3558 0.0163 -0.0844 -0.0158 -0.1234 -0.0078 0.1617 -0.0636 94 N12 2py 0.0002 0.1510 -0.0677 -0.1347 -0.3436 0.0252 0.1672 -0.1166 -0.2686 0.2881 95 N12 2pz -0.1297 0.0796 -0.3219 -0.0178 -0.0550 0.0011 -0.1110 -0.0288 0.1224 -0.0510 96 N12 2pz -0.0687 0.0482 -0.0858 -0.0712 -0.2966 0.0303 0.1572 0.0077 -0.2271 0.2886 97 N3 1s 0.0150 0.0195 0.0466 0.0070 0.0065 -0.0042 -0.0469 0.0168 0.0958 0.0726 98 N3 2px 0.0036 0.0343 0.0671 0.0248 0.0115 -0.0117 -0.0922 0.0287 0.2001 0.1442 99 N3 2px -0.0071 0.0458 0.0528 -0.0735 -0.2345 0.0179 0.1424 -0.0152 -0.3071 -0.2492 100 N3 2pz -0.0536 -0.0974 -0.1900 0.0043 0.0713 0.0092 0.1619 -0.0655 -0.3454 -0.2864 101 N3 2pz -0.0650 -0.0680 -0.0925 0.0976 0.4464 -0.0187 -0.2406 0.1163 0.6775 0.5294 102 N45 1s 0.1253 -0.0150 -0.0468 0.0330 -0.0117 0.0639 -0.0174 0.0185 -0.0043 0.0191 103 N45 2px -0.2272 0.0307 0.0778 -0.0791 0.0165 -0.1580 0.0097 -0.0115 0.0358 -0.0472 104 N45 2px -0.1179 -0.1317 0.0062 0.0049 0.1097 -0.0416 -0.0785 -0.0288 -0.0562 0.1050 105 N45 2py -0.3967 0.0349 0.1349 -0.1204 0.0478 -0.2415 0.0612 -0.0394 -0.0125 -0.0067 106 N45 2py -0.1931 0.0306 0.0658 -0.0617 -0.0607 -0.0990 -0.1340 -0.0268 -0.0247 0.0390 107 N45 2pz 0.3463 -0.0330 -0.1403 0.0978 -0.0276 0.2036 -0.0352 0.0201 -0.0155 0.0344 108 N45 2pz 0.0641 0.0593 0.0280 0.0777 -0.0694 0.1307 0.1030 0.1309 0.0676 -0.0608 109 N6 1s 0.0655 0.0151 -0.0247 -0.0287 0.0115 -0.0607 0.0246 -0.0046 0.0066 -0.0122 110 N6 2px 0.2377 0.0454 -0.0834 -0.1295 0.0501 -0.2733 0.0717 -0.0201 0.0116 -0.0113 111 N6 2px 0.1295 -0.0486 -0.0355 -0.0565 -0.0231 -0.1099 -0.1022 0.1103 -0.0805 0.0737 112 N6 2pz 0.1824 0.0343 -0.0747 -0.0859 0.0277 -0.1971 0.0442 -0.0155 0.0211 -0.0261 113 N6 2pz 0.0418 -0.0409 -0.0110 -0.0451 0.0601 -0.1089 -0.0215 0.0854 -0.0193 0.1168 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0038 0.0037 0.0035 0.0032 0.0030 0.0030 0.0028 0.0027 0.0026 1 FE1 1s 0.0782 0.0375 -0.0421 0.0407 -0.0029 0.0231 -0.0079 -0.0028 -0.0095 0.0913 2 FE1 1s 0.2943 0.1520 -0.2007 0.2178 -0.0113 0.1028 -0.0349 -0.0123 -0.0306 0.3522 3 FE1 1s -0.1529 -0.1275 0.2869 -0.3637 0.0063 -0.1244 0.0388 0.0135 -0.0076 -0.1440 4 FE1 1s -1.2516 -0.0710 -1.0009 0.6537 0.0316 0.7441 -0.1661 0.0137 0.4312 -1.2598 5 FE1 1s 1.7935 0.2828 0.2654 1.2041 0.1171 -0.7952 -0.2305 0.1495 0.8066 0.8988 6 FE1 1s 0.0385 0.0092 -0.0381 0.1673 0.0039 -0.0492 0.0010 0.0025 -0.0079 0.0276 7 FE1 2px 0.0093 -0.0279 -0.0058 -0.0033 -0.0084 0.0009 0.0120 0.0128 0.0000 -0.0021 8 FE1 2px 0.0940 -0.2818 -0.0585 -0.0348 -0.0737 0.0104 0.1316 0.1446 0.0004 -0.0262 9 FE1 2px -0.1104 0.3406 0.0704 0.0426 0.1325 -0.0082 -0.1490 -0.1666 -0.0007 0.0317 10 FE1 2px 0.2495 -0.8238 -0.1686 -0.0556 0.2156 0.0043 -0.0386 0.2933 -0.0440 -0.0335 11 FE1 2px 0.1168 0.0776 0.0244 -0.0140 -0.0092 -0.0156 0.0151 -0.0714 0.0076 -0.0071 12 FE1 2pz 0.0077 -0.0058 0.0389 0.0096 -0.0037 0.0600 -0.0117 0.0000 -0.0009 -0.0147 13 FE1 2pz 0.0860 -0.0586 0.3998 0.1072 -0.0390 0.6338 -0.1238 0.0000 -0.0149 -0.1265 14 FE1 2pz -0.0526 0.0623 -0.4243 -0.0370 0.0457 -0.7568 0.1483 0.0000 0.0160 0.1885 15 FE1 2pz -0.8375 0.0431 -0.4225 -0.6529 0.0010 0.3508 -0.0795 0.0082 -0.0747 0.4332 16 FE1 2pz -0.2497 -0.0507 0.0935 -0.5227 -0.0212 0.2130 0.0194 -0.0254 -0.1560 -0.1659 17 FE1 3d0 -0.0589 0.0179 -0.0331 -0.1336 0.0052 -0.1279 0.0238 -0.0048 -0.0082 -0.0248 18 FE1 3d0 0.1603 -0.0883 0.1824 0.4900 -0.0112 0.3572 -0.0676 0.0166 0.0022 0.1257 19 FE1 3d0 0.2052 -0.1738 0.4563 -0.0518 -0.0178 -0.2820 0.1404 0.0053 -0.1778 -0.2252 20 FE1 3d1+ -0.0076 -0.1769 -0.0509 -0.0161 0.0616 0.0072 0.0379 0.0340 0.0002 -0.0022 21 FE1 3d1+ -0.0833 0.4254 0.0923 0.0511 -0.2382 -0.0139 -0.0812 -0.0906 0.0047 0.0092 22 FE1 3d1+ -0.1914 0.3165 0.0020 0.0515 0.0453 0.0782 0.1680 -0.1569 0.0583 -0.0064 23 FE1 3d2+ 0.0225 0.0609 0.0149 0.0058 0.0050 -0.0012 -0.0297 -0.0532 0.0015 0.0103 24 FE1 3d2+ 0.0172 -0.1749 -0.0210 -0.0307 0.0599 -0.0036 0.0692 0.1394 -0.0092 -0.0338 25 FE1 3d2+ 0.0543 0.0338 -0.0901 0.0662 0.0208 0.0416 0.0429 -0.1604 0.0585 -0.0090 26 FE1 4f0 -0.0254 -0.0346 0.0654 0.1192 0.0119 -0.1730 0.0417 0.0032 -0.1636 0.8434 27 FE1 4f1+ -0.0263 0.0782 0.0257 -0.0010 -0.1204 0.0027 -0.0353 -0.0321 0.0162 -0.0729 28 FE1 4f2+ 0.0371 -0.0598 -0.0119 -0.0073 0.0735 0.0073 0.0263 0.0106 0.0014 -0.0144 29 FE1 4f3+ -0.0323 -0.0199 0.0566 -0.0335 -0.0013 0.0478 -0.0082 0.0026 -0.0484 0.1935 30 FE2 1s 0.0622 0.0279 -0.0682 -0.0001 -0.0092 0.0987 -0.0007 -0.0097 -0.0898 0.0161 31 FE2 1s 0.2252 0.1077 -0.2618 -0.0218 -0.0354 0.3937 -0.0061 -0.0377 -0.3499 0.0569 32 FE2 1s -0.0971 -0.0719 0.1690 0.1016 0.0211 -0.2920 0.0206 0.0208 0.1932 -0.0194 33 FE2 1s -0.7490 -0.0799 0.1367 -0.5289 0.0843 0.0600 -0.2851 0.1344 1.3760 0.1855 34 FE2 1s -0.8780 -0.1191 -0.1240 -1.1126 -0.1611 0.6123 0.3573 -0.2198 -1.5271 -0.7221 35 FE2 1s -0.0747 -0.0150 0.0157 -0.1498 -0.0056 0.0249 0.0106 -0.0041 0.0260 -0.0211 36 FE2 2px 0.0099 -0.0181 -0.0037 -0.0003 0.0079 -0.0042 -0.0254 -0.0032 0.0000 -0.0019 37 FE2 2px 0.0953 -0.1801 -0.0368 -0.0030 0.0801 -0.0434 -0.2627 -0.0338 0.0009 -0.0213 38 FE2 2px -0.0977 0.1776 0.0355 0.0025 -0.1055 0.0505 0.3114 0.0426 0.0016 0.0247 39 FE2 2px -0.0347 0.1857 0.0540 0.0110 -0.0640 0.0858 0.4595 -0.3708 0.0948 0.0150 40 FE2 2px -0.0477 0.0280 0.0056 -0.0048 0.1133 -0.0351 -0.2462 0.0983 -0.0546 -0.0089 41 FE2 2pz 0.0161 0.0025 -0.0058 0.0227 0.0000 0.0100 -0.0067 0.0034 0.0618 0.0120 42 FE2 2pz 0.1553 0.0230 -0.0522 0.2332 0.0007 0.1051 -0.0716 0.0365 0.6684 0.1355 43 FE2 2pz -0.1443 -0.0265 0.0614 -0.2151 -0.0006 -0.1053 0.0770 -0.0408 -0.7787 -0.1325 44 FE2 2pz -0.5590 0.0175 -0.1019 -0.7453 -0.0420 0.2905 0.0434 -0.0630 -0.3826 -0.1299 45 FE2 2pz -0.3062 -0.0364 -0.0916 -0.2919 -0.0286 0.0867 0.0720 -0.0286 -0.1113 -0.1075 46 FE2 3d0 -0.0581 -0.1101 0.2880 0.3722 -0.0015 0.0143 -0.0022 -0.0023 -0.0197 -0.0660 47 FE2 3d0 0.0694 0.2298 -0.5992 -0.9013 0.0011 -0.0331 0.0077 0.0036 0.0583 0.1339 48 FE2 3d0 -0.1296 0.0707 -0.1349 0.0257 0.0395 -0.1024 -0.0552 0.0136 -0.1577 -0.0208 49 FE2 3d1+ -0.0146 -0.1376 -0.0415 -0.0102 -0.0503 0.0055 0.0365 -0.1380 0.0173 -0.0036 50 FE2 3d1+ 0.0057 0.3259 0.1017 0.0201 0.2248 -0.0281 -0.1963 0.3636 -0.0641 0.0064 51 FE2 3d1+ 0.0402 0.0689 -0.0208 0.0202 -0.0366 0.0296 0.0848 -0.4095 0.0655 0.0059 52 FE2 3d2+ 0.1012 0.1242 0.0357 0.0173 -0.0836 0.0149 0.1011 0.1947 0.0020 0.0012 53 FE2 3d2+ -0.2106 -0.2405 -0.0701 -0.0371 0.2461 -0.0432 -0.2974 -0.3990 -0.0174 -0.0040 54 FE2 3d2+ 0.0165 -0.0135 0.0455 -0.0119 -0.0682 0.0059 0.1252 0.3158 -0.0414 0.0017 55 FE2 4f0 0.0055 -0.0106 0.0243 0.0479 -0.0007 0.0188 -0.0025 -0.0014 -0.0067 -0.0292 56 FE2 4f1+ -0.0080 -0.0080 -0.0031 -0.0007 -0.0275 -0.0005 0.0047 -0.0039 0.0027 -0.0020 57 FE2 4f2+ -0.0047 0.0114 0.0014 0.0021 -0.0344 0.0024 0.0191 0.0317 0.0003 -0.0002 58 FE2 4f3+ -0.0042 0.0009 -0.0042 -0.0155 -0.0005 0.0097 -0.0022 0.0012 0.0169 0.0178 59 H1 1s -0.1749 0.1106 0.0699 -0.0069 -0.0549 -0.1532 0.0303 -0.0437 0.0172 -0.0087 60 H1 1s -0.0298 0.1179 0.0246 0.0288 -0.0331 0.0074 0.0109 -0.0138 -0.0651 0.1301 61 H23 1s -0.0596 -0.1745 0.0686 -0.0390 0.0780 -0.2938 0.0473 0.0339 0.0182 -0.0227 62 H23 1s 0.1994 -0.1089 0.0178 0.0356 0.0146 -0.0133 0.0313 0.0083 -0.1158 0.2875 63 O1 1s 0.2406 -0.3221 -0.2208 0.0982 -0.4307 0.1600 0.0439 0.0953 0.0629 0.3196 64 O1 1s 0.0783 -0.0622 -0.0340 0.0290 -0.5713 0.2007 0.0063 0.0850 0.0376 0.5168 65 O1 2px -0.0731 -0.0206 0.0111 0.0156 -0.1185 -0.0462 0.0238 0.0104 0.0043 0.0833 66 O1 2px 0.2546 -0.2128 -0.1480 -0.0256 0.3732 0.1609 -0.0608 0.0734 0.0068 -0.3143 67 O1 2px -0.1514 -0.1749 0.0832 -0.1304 0.0002 0.1075 0.0116 0.0507 0.0656 -0.1397 68 O1 2pz 0.0347 0.0957 -0.1171 -0.0701 -0.0943 -0.0019 0.0108 0.0100 0.0319 -0.0224 69 O1 2pz -0.0642 -0.0427 0.2397 0.1096 0.1394 0.0101 -0.0403 -0.0710 -0.0341 0.1142 70 O1 2pz -0.1468 -0.0651 0.2279 -0.0929 -0.1403 0.0237 0.1165 0.0567 -0.2382 -0.1610 71 O1 3d0 -0.0263 -0.0544 0.0952 -0.2050 0.4890 0.4515 0.2657 0.0814 0.0976 0.1175 72 O1 3d1+ -0.0283 0.1096 0.0242 0.0600 -0.1608 -0.0522 0.0573 -0.1143 0.1511 -0.0814 73 O1 3d2+ -0.4362 0.2541 0.2759 -0.1574 0.1961 -0.0818 0.1755 -0.0354 0.0472 0.0399 74 O23 1s 0.2011 0.4706 -0.1025 0.2170 0.3991 0.3201 -0.1480 -0.0529 0.0587 0.6124 75 O23 1s 0.2792 0.0791 0.0809 0.0068 0.5261 0.4182 -0.1212 -0.0170 -0.0003 0.9473 76 O23 2px 0.0192 0.0327 -0.0292 0.0039 -0.1721 0.0358 -0.0311 0.0624 0.0013 -0.0790 77 O23 2px -0.0575 -0.1234 0.1167 -0.0367 0.3749 -0.1393 0.0843 -0.0594 -0.0332 0.2893 78 O23 2px 0.0738 -0.0198 -0.0989 0.1405 -0.2132 -0.0781 0.1770 0.1248 -0.0225 0.1700 79 O23 2py -0.1084 -0.0150 -0.0662 -0.0339 -0.0416 0.0778 0.0117 -0.0239 0.0088 -0.1568 80 O23 2py 0.2681 -0.3071 0.2246 -0.0370 0.2281 -0.2915 0.0000 0.1224 -0.0796 0.5492 81 O23 2py 0.3252 0.0089 -0.1334 0.1844 0.0938 -0.1820 0.0334 -0.0659 -0.1026 0.2728 82 O23 2pz 0.0115 0.0281 -0.2838 -0.1623 0.1005 0.0016 -0.0113 -0.0115 0.0400 -0.0390 83 O23 2pz 0.0680 -0.1717 0.4890 0.2209 -0.1522 0.0134 0.0340 0.0880 -0.0357 0.1827 84 O23 2pz -0.1577 -0.1719 0.2334 -0.0851 0.0278 0.1192 0.1566 -0.1822 -0.3974 -0.3391 85 O23 3d2- -0.0200 -0.4513 0.2914 -0.3192 0.1428 -0.2080 -0.0651 -0.1249 0.0490 0.0439 86 O23 3d1- -0.0363 0.0572 0.0326 -0.1137 -0.0514 0.0785 -0.1731 -0.6088 -0.2000 0.1491 87 O23 3d0 -0.2269 -0.0416 0.1629 -0.4056 -0.5261 0.6340 -0.4859 -0.0435 0.1159 0.2275 88 O23 3d1+ -0.0915 0.0392 0.0180 -0.0733 -0.2191 0.0992 0.3866 0.8433 -0.1234 0.0382 89 O23 3d2+ 0.3089 0.2150 -0.1610 0.1869 0.6017 0.1616 0.1019 -0.2639 -0.0054 -0.0792 90 N12 1s -0.1298 -0.0728 -0.1083 0.0892 0.0178 0.0285 0.0001 0.0090 0.0018 0.0095 91 N12 2px 0.2130 0.1347 0.1624 -0.1310 -0.0452 -0.0515 -0.0121 -0.0203 0.0031 -0.0365 92 N12 2px -0.4905 -0.1888 -0.3397 0.1744 0.0328 0.1226 -0.0686 0.0628 -0.0298 -0.0300 93 N12 2py 0.3564 0.2302 0.2765 -0.2240 -0.0640 -0.0853 -0.0197 -0.0401 0.0047 -0.0569 94 N12 2py -0.8359 -0.3099 -0.6331 0.3330 0.0835 0.2724 0.0751 0.0320 0.0091 -0.0659 95 N12 2pz 0.3048 0.1977 0.2581 -0.1739 -0.0613 -0.0334 -0.0227 -0.0335 -0.0009 -0.0427 96 N12 2pz -0.6922 -0.2357 -0.7219 0.4443 0.0307 0.3117 -0.0853 0.0692 0.0305 0.0078 97 N3 1s -0.0256 0.0775 -0.0110 0.0425 -0.0137 0.0068 -0.0082 -0.0113 0.0011 0.0044 98 N3 2px -0.0421 0.1293 -0.0138 0.0743 -0.0256 0.0264 -0.0226 -0.0178 -0.0033 0.0132 99 N3 2px 0.1791 -0.2164 0.0689 -0.0637 0.0557 -0.0348 0.0418 0.0315 0.0122 0.0505 100 N3 2pz 0.0843 -0.3090 0.0200 -0.1375 0.0796 -0.0152 0.0489 0.0543 0.0033 -0.0407 101 N3 2pz -0.2885 0.5171 -0.2850 0.3115 -0.0442 0.1613 -0.0700 -0.1413 0.0404 0.0065 102 N45 1s 0.0016 -0.0062 -0.0027 -0.0179 -0.0464 -0.0115 0.0957 -0.0505 0.1895 0.0304 103 N45 2px -0.0090 -0.0146 0.0120 0.0362 0.0644 0.0136 -0.1467 0.0430 -0.2503 -0.0468 104 N45 2px 0.0195 -0.0151 -0.0178 0.0374 -0.1603 -0.0707 0.2326 -0.3376 0.5860 0.0851 105 N45 2py 0.0090 0.0231 0.0319 0.0681 0.0888 0.0324 -0.2117 0.1454 -0.4430 -0.0796 106 N45 2py 0.0236 -0.0390 0.0189 0.0426 -0.2008 -0.1137 0.5064 -0.0474 0.9116 0.1438 107 N45 2pz -0.0028 -0.0164 0.0337 0.0039 -0.0727 -0.0274 0.1682 -0.0826 0.3719 0.0473 108 N45 2pz -0.0677 0.0354 -0.0296 0.0492 0.2087 0.0107 -0.4241 0.3010 -0.9244 -0.1998 109 N6 1s -0.0125 0.0082 0.0007 -0.0098 0.0569 -0.0325 -0.1216 0.0712 0.0627 0.0089 110 N6 2px -0.0227 0.0318 -0.0113 -0.0387 0.1409 -0.0913 -0.3306 0.2054 0.1700 0.0286 111 N6 2px 0.0563 -0.0500 -0.0093 -0.0247 -0.3631 0.2361 0.7862 -0.3707 -0.3709 -0.0535 112 N6 2pz -0.0240 0.0008 0.0161 -0.0009 0.1001 -0.0666 -0.2338 0.1298 0.1377 0.0124 113 N6 2pz 0.0303 -0.0007 -0.0361 0.0370 -0.2349 0.1238 0.5164 -0.3939 -0.2872 -0.0742 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0024 0.0022 0.0021 0.0020 0.0020 0.0020 0.0019 0.0019 1 FE1 1s -0.0698 -0.0141 -0.0135 0.0032 0.0042 0.0000 0.2120 0.0049 0.0217 -0.3208 2 FE1 1s -0.2901 -0.0584 -0.0558 0.0139 0.0169 -0.0198 0.9157 0.0210 0.0959 -1.4205 3 FE1 1s 0.2440 0.0438 0.0405 -0.0103 -0.0096 0.1219 -0.7979 -0.0173 -0.0934 1.3754 4 FE1 1s -0.3438 0.0563 0.0741 -0.0391 -0.0476 -0.8443 -0.3521 -0.0124 0.0396 -0.5199 5 FE1 1s -1.3603 -0.0244 -0.0105 0.0034 -0.1221 0.1318 -0.9499 -0.0371 -0.0659 0.8008 6 FE1 1s -0.0778 -0.0081 -0.0058 0.0012 0.0043 -0.0111 -0.1007 -0.0055 -0.0021 0.0366 7 FE1 2px 0.0011 -0.0339 -0.0194 0.0044 0.0605 0.0006 -0.0004 -0.0017 -0.0006 -0.0008 8 FE1 2px 0.0125 -0.3870 -0.2089 0.0414 0.7159 0.0082 -0.0037 -0.0156 -0.0100 -0.0108 9 FE1 2px -0.0152 0.4832 0.2889 -0.0355 -0.9486 -0.0105 0.0026 0.0292 0.0092 0.0150 10 FE1 2px 0.0228 -0.6117 -0.0932 -0.1153 0.2505 -0.0042 0.0574 -0.2428 0.0584 -0.0059 11 FE1 2px -0.0020 -0.1225 0.0153 -0.0062 0.0118 -0.0057 -0.0021 -0.0183 0.0163 -0.0007 12 FE1 2pz -0.0161 -0.0017 0.0004 -0.0027 0.0032 -0.0312 0.0233 0.0014 0.0010 -0.0142 13 FE1 2pz -0.1789 -0.0205 0.0046 -0.0336 0.0388 -0.3871 0.2736 0.0169 0.0118 -0.1731 14 FE1 2pz 0.2338 0.0273 -0.0047 0.0438 -0.0542 0.5212 -0.4077 -0.0249 -0.0171 0.2541 15 FE1 2pz 0.0263 -0.1072 -0.0741 -0.0014 0.1083 -0.0954 1.3216 0.0628 0.0441 -0.6191 16 FE1 2pz 0.3218 0.0259 0.0156 -0.0031 0.0060 0.0249 0.2801 0.0130 0.0127 -0.1635 17 FE1 3d0 0.0179 0.0012 -0.0008 0.0012 0.0086 -0.0336 0.0476 0.0005 0.0041 -0.0502 18 FE1 3d0 -0.1165 -0.0003 0.0013 0.0013 -0.0351 0.1479 -0.1838 -0.0032 -0.0152 0.1841 19 FE1 3d0 0.0873 0.0042 0.0103 0.0033 0.0472 -0.0048 -0.3825 -0.0242 -0.0060 0.1005 20 FE1 3d1+ -0.0026 0.1093 0.0221 0.0680 -0.0136 -0.0059 0.0158 -0.0036 -0.0042 -0.0106 21 FE1 3d1+ 0.0043 -0.2448 -0.1028 -0.1650 0.1911 0.0160 -0.0452 0.0290 0.0023 0.0220 22 FE1 3d1+ -0.0393 0.2930 -0.0334 0.1797 0.0241 -0.0588 0.0896 0.0526 -0.0378 -0.0959 23 FE1 3d2+ -0.0062 0.1894 0.0567 0.0855 0.0441 -0.0013 0.0066 -0.0113 0.0059 -0.0057 24 FE1 3d2+ 0.0204 -0.5580 -0.1326 -0.2669 -0.2698 0.0035 -0.0172 0.0105 -0.0103 0.0242 25 FE1 3d2+ -0.0207 0.3175 -0.1338 0.1251 -0.1229 -0.0394 0.0405 -0.1408 0.0125 -0.0550 26 FE1 4f0 0.0320 -0.0407 -0.0578 0.0346 -0.0181 -0.3140 -0.0827 -0.0037 0.0014 0.0032 27 FE1 4f1+ -0.0115 -0.2107 -0.4433 0.8025 -0.2584 -0.0025 0.0000 -0.0325 -0.0031 0.0077 28 FE1 4f2+ 0.0044 -0.1429 -0.0185 -0.2577 -0.5929 -0.0163 0.0581 -0.2003 0.0373 -0.0122 29 FE1 4f3+ -0.1372 -0.0176 -0.0152 -0.0001 -0.0091 0.8013 0.2703 0.0062 -0.0071 0.0663 30 FE2 1s 0.3106 0.0069 -0.0039 0.0052 -0.0041 0.0562 -0.0072 -0.0019 -0.0011 -0.0128 31 FE2 1s 1.2725 0.0282 -0.0157 0.0214 -0.0162 0.2379 -0.0290 -0.0081 -0.0043 -0.0582 32 FE2 1s -0.9840 -0.0215 0.0100 -0.0153 0.0089 -0.1981 0.0136 0.0066 0.0033 0.0618 33 FE2 1s -0.8889 -0.0352 0.0228 -0.0175 0.0015 -0.1523 0.2232 0.0124 -0.0075 0.0095 34 FE2 1s 1.8616 0.0334 -0.0052 0.0100 0.1139 0.1768 0.9757 0.0334 0.0653 -0.7566 35 FE2 1s 0.0611 0.0043 0.0012 -0.0022 0.0006 -0.0183 0.1224 0.0073 0.0026 -0.0512 36 FE2 2px 0.0004 0.0266 -0.0705 -0.0289 0.0078 0.0006 -0.0020 0.0182 -0.0023 -0.0001 37 FE2 2px 0.0038 0.2983 -0.7945 -0.3388 0.0885 0.0063 -0.0231 0.2092 -0.0285 -0.0008 38 FE2 2px -0.0056 -0.3527 0.9391 0.4145 -0.1088 -0.0086 0.0311 -0.2832 0.0376 0.0010 39 FE2 2px -0.0336 0.2329 -0.2706 -0.1925 -0.0166 0.0044 -0.0365 0.3967 -0.0568 -0.0042 40 FE2 2px 0.0194 0.0076 -0.0747 -0.0118 -0.0042 0.0017 0.0008 -0.0058 -0.0110 0.0007 41 FE2 2pz 0.0439 -0.0001 0.0007 0.0010 0.0008 0.0164 0.0141 0.0001 0.0012 -0.0136 42 FE2 2pz 0.4908 -0.0015 0.0080 0.0120 0.0079 0.1903 0.1673 0.0009 0.0136 -0.1554 43 FE2 2pz -0.5734 0.0021 -0.0112 -0.0138 -0.0137 -0.2407 -0.2273 -0.0017 -0.0193 0.2183 44 FE2 2pz 0.5142 -0.0150 -0.0144 -0.0041 0.0693 0.1985 0.8327 0.0353 0.0436 -0.4789 45 FE2 2pz 0.3322 -0.0086 -0.0054 0.0013 0.0415 -0.0202 0.3492 0.0151 0.0146 -0.2073 46 FE2 3d0 0.0178 0.0035 0.0062 0.0006 -0.0034 0.0184 0.0008 0.0000 -0.0020 0.0195 47 FE2 3d0 -0.0511 -0.0101 -0.0167 -0.0047 0.0150 -0.0496 0.0541 0.0030 0.0063 -0.0702 48 FE2 3d0 -0.0552 -0.0185 0.0101 0.0120 0.0313 -0.0737 0.3812 0.0113 0.0165 -0.1888 49 FE2 3d1+ -0.0050 0.0284 -0.1571 -0.0413 0.0175 -0.0017 -0.0005 0.0004 -0.0069 -0.0013 50 FE2 3d1+ 0.0203 -0.0796 0.4305 0.1244 -0.0728 0.0058 0.0017 -0.0070 0.0162 0.0049 51 FE2 3d1+ -0.0247 0.0682 -0.0431 0.0164 0.0003 -0.0215 0.0123 0.1538 -0.0282 -0.0344 52 FE2 3d2+ -0.0045 0.1210 -0.0763 -0.0200 -0.0026 0.0012 -0.0015 0.0114 0.0139 0.0014 53 FE2 3d2+ 0.0148 -0.2915 0.2168 0.0610 -0.0080 -0.0042 0.0074 -0.0350 -0.0353 -0.0056 54 FE2 3d2+ 0.0164 0.1363 -0.0848 -0.0382 -0.0052 0.0307 -0.0427 0.0587 0.0025 0.0382 55 FE2 4f0 -0.0312 0.0038 0.0054 -0.0028 -0.0226 0.1913 -0.7005 -0.0552 0.0231 -0.1911 56 FE2 4f1+ -0.0006 0.0210 -0.0969 -0.0473 0.1083 -0.0055 0.0341 -0.6440 0.7149 0.0737 57 FE2 4f2+ -0.0026 0.0575 -0.0717 -0.0423 0.0698 -0.0064 0.0272 -0.6923 -0.6897 -0.0362 58 FE2 4f3+ 0.0114 -0.0012 -0.0009 0.0014 0.0028 -0.1037 0.2621 0.0262 -0.0596 0.7360 59 H1 1s 0.0305 -0.0759 -0.0443 -0.0872 0.0685 0.0128 0.0238 -0.0102 0.0054 -0.0221 60 H1 1s 0.0186 0.0044 -0.0689 0.0932 -0.0201 0.0037 0.0530 -0.0325 0.0215 0.0208 61 H23 1s 0.0517 0.0774 0.0404 0.0918 -0.0656 0.0178 0.0634 0.0122 -0.0004 -0.0498 62 H23 1s 0.0605 -0.0407 0.0279 -0.0784 0.0444 0.0544 0.0290 0.0372 -0.0310 0.0954 63 O1 1s 0.0487 0.2562 -0.2273 0.0510 0.3012 0.1826 -0.0119 0.0477 -0.0226 0.0389 64 O1 1s 0.0313 0.4531 -0.1721 0.1254 0.4583 0.2815 0.0218 0.0944 -0.0532 0.1121 65 O1 2px 0.0687 0.0054 -0.1115 -0.0239 0.0703 0.0491 0.0404 0.0018 -0.0010 -0.0210 66 O1 2px -0.1225 -0.0505 0.2956 0.0391 -0.3060 -0.1572 -0.1430 0.0038 -0.0006 0.0057 67 O1 2px -0.0883 0.0526 0.1876 0.0194 -0.0520 -0.0395 -0.0732 0.0109 -0.0209 0.0417 68 O1 2pz 0.0914 0.0150 -0.0979 -0.0607 -0.0128 -0.0492 0.0376 -0.0361 0.0155 -0.0335 69 O1 2pz -0.1553 0.0805 0.2276 0.1429 0.0938 0.1696 -0.0916 0.1295 -0.0381 0.0943 70 O1 2pz 0.3083 0.0514 -0.1203 -0.0930 -0.0345 0.0663 -0.1379 0.0634 -0.0007 0.0452 71 O1 3d0 0.0428 0.3436 -0.0825 0.1647 -0.0151 -0.0073 -0.1157 -0.0386 0.0183 0.0548 72 O1 3d1+ 0.2931 0.1343 -0.2781 -0.2382 -0.2702 -0.0836 -0.0064 0.0454 -0.0036 0.0499 73 O1 3d2+ 0.1836 -0.0275 -0.1945 -0.0814 0.2195 0.0447 0.0525 0.0322 -0.0037 -0.1009 74 O23 1s 0.1415 -0.3120 0.1760 -0.0073 -0.2786 0.3599 -0.0037 -0.0588 0.0120 0.1066 75 O23 1s 0.1339 -0.5506 0.0823 -0.0667 -0.4016 0.5472 0.0940 -0.0984 0.0239 0.2638 76 O23 2px -0.0731 0.0864 -0.0391 -0.0240 0.1066 -0.0444 -0.0420 0.0313 0.0076 0.0206 77 O23 2px 0.1394 -0.2353 0.0632 0.0183 -0.3596 0.1413 0.1573 -0.0548 -0.0235 -0.0035 78 O23 2px 0.0750 0.3924 0.0379 0.1290 -0.1036 0.0537 0.0628 -0.0408 -0.0211 -0.0282 79 O23 2py -0.1255 -0.0321 -0.0853 -0.0329 0.0215 -0.0969 -0.0551 -0.0173 -0.0077 0.0162 80 O23 2py 0.2428 0.0177 0.2190 0.0885 -0.1323 0.2994 0.2339 0.0521 0.0038 0.0471 81 O23 2py 0.1418 -0.2080 0.1238 -0.0392 -0.0032 0.0855 0.1306 0.0500 -0.0076 -0.0466 82 O23 2pz 0.1912 -0.0072 0.1051 0.0635 0.0110 -0.0973 0.0713 0.0387 -0.0072 -0.0770 83 O23 2pz -0.3128 -0.1066 -0.2495 -0.1413 -0.0823 0.3291 -0.1523 -0.1369 0.0156 0.2154 84 O23 2pz 0.5638 -0.0126 0.1275 0.0972 0.0603 0.0106 -0.0789 -0.0819 0.0101 -0.0972 85 O23 3d2- 0.3245 -0.3846 0.0367 -0.0281 -0.2250 0.0524 0.1138 -0.0162 -0.0104 -0.1810 86 O23 3d1- -0.5410 0.2822 -0.1780 -0.1086 -0.1527 0.1354 0.0182 -0.0183 0.0021 -0.0740 87 O23 3d0 0.1355 -0.3396 0.0868 -0.1567 -0.0159 -0.0039 -0.2736 0.0214 -0.0297 0.1227 88 O23 3d1+ -0.2895 -0.2676 -0.2701 -0.2751 -0.3201 0.0745 -0.0123 0.1228 0.0090 -0.0409 89 O23 3d2+ -0.1578 -0.7541 -0.3012 -0.2457 0.1049 -0.0222 -0.1175 0.0272 -0.0633 0.1303 90 N12 1s -0.0009 0.0110 0.0043 0.0024 -0.0316 0.0201 -0.0314 -0.0011 -0.0016 0.0247 91 N12 2px 0.0055 -0.0545 -0.0271 -0.0196 0.0747 -0.0436 0.0581 -0.0038 0.0056 -0.0631 92 N12 2px -0.0029 -0.1165 0.0904 -0.0337 0.0228 -0.0229 0.0332 0.0257 0.0044 -0.0530 93 N12 2py 0.0055 0.0076 0.0002 0.0060 0.1104 -0.0766 0.1053 -0.0011 0.0107 -0.1113 94 N12 2py -0.0295 0.0506 -0.0685 0.0253 -0.0167 -0.0860 0.1128 -0.0292 0.0062 -0.1517 95 N12 2pz -0.0150 -0.0323 -0.0183 -0.0109 0.0853 -0.0727 0.1148 0.0008 0.0101 -0.1064 96 N12 2pz -0.0189 -0.0938 -0.0211 -0.0188 -0.0248 -0.0359 0.1319 -0.0015 0.0196 -0.0954 97 N3 1s 0.0002 -0.0119 -0.0060 0.0004 0.0243 0.0122 -0.0191 -0.0010 -0.0005 0.0154 98 N3 2px -0.0079 -0.0091 -0.0020 0.0024 0.0511 0.0162 -0.0164 -0.0056 -0.0002 0.0216 99 N3 2px -0.0077 0.0333 0.0135 -0.0010 -0.0098 0.0257 -0.0206 -0.0230 -0.0092 0.0504 100 N3 2pz -0.0039 0.0402 0.0270 -0.0001 -0.1343 -0.0616 0.0810 0.0121 0.0001 -0.0838 101 N3 2pz -0.0199 0.0566 -0.0094 0.0186 0.0175 -0.0125 0.0413 0.0079 -0.0015 -0.0361 102 N45 1s -0.0799 -0.0162 0.0301 0.0037 -0.0030 -0.0092 -0.0029 0.0048 -0.0011 -0.0017 103 N45 2px 0.1025 0.0247 -0.0825 -0.0264 0.0079 0.0161 -0.0050 0.0130 -0.0004 0.0042 104 N45 2px -0.3158 -0.0744 0.0351 -0.0025 -0.0141 -0.0838 -0.0462 0.0350 0.0144 0.0143 105 N45 2py 0.1797 0.0736 -0.1028 -0.0176 0.0091 0.0268 -0.0043 0.0002 -0.0008 0.0056 106 N45 2py -0.5084 0.0150 0.0074 -0.0597 -0.0116 -0.1108 -0.1151 0.0527 -0.0337 0.0612 107 N45 2pz -0.1371 -0.0461 0.0915 0.0165 -0.0111 -0.0054 0.0052 0.0036 -0.0013 -0.0102 108 N45 2pz 0.4143 0.0034 -0.0002 0.0344 0.0151 0.0428 0.1496 -0.0576 0.0112 -0.1133 109 N6 1s -0.0290 0.0099 -0.0243 -0.0041 0.0050 -0.0039 0.0013 -0.0050 0.0008 -0.0014 110 N6 2px -0.0780 0.0586 -0.1158 -0.0283 0.0177 -0.0140 0.0059 0.0055 -0.0011 -0.0053 111 N6 2px 0.2415 0.0085 -0.0134 -0.0554 -0.0160 0.0730 0.0369 0.0787 -0.0090 -0.0187 112 N6 2pz -0.0539 0.0365 -0.0812 -0.0171 0.0155 -0.0022 0.0049 -0.0049 0.0017 -0.0062 113 N6 2pz 0.1479 0.0222 -0.0099 -0.0241 -0.0037 0.0094 0.0689 0.0628 0.0093 -0.0663 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0018 0.0017 0.0016 0.0012 0.0011 0.0008 0.0007 0.0007 0.0006 1 FE1 1s 0.2927 0.0305 -0.0431 0.2447 0.0025 0.0042 -0.0562 0.0031 -0.0947 -0.0155 2 FE1 1s 1.3030 0.1382 -0.1844 1.1141 0.0059 0.0067 -0.3090 0.0145 -0.5152 -0.0756 3 FE1 1s -1.2802 -0.1443 0.1368 -1.1153 0.0256 0.0685 0.5066 -0.0095 0.7095 0.0509 4 FE1 1s 0.7332 0.1226 0.5361 0.5708 -0.2363 -0.5505 -1.9658 0.2375 -0.3062 -0.1512 5 FE1 1s -0.2608 0.1893 1.5811 2.1036 -0.2051 -0.5768 -2.5275 -0.4291 -1.3646 0.5820 6 FE1 1s 0.0016 -0.0116 0.1011 0.1659 0.0378 0.0818 -0.1387 -0.0124 -0.1458 -0.0189 7 FE1 2px 0.0001 -0.0395 -0.0001 0.0037 0.0004 -0.0075 -0.0007 -0.0067 0.0007 0.0035 8 FE1 2px 0.0020 -0.4940 -0.0006 0.0481 -0.0082 -0.1077 -0.0192 -0.1167 0.0119 0.1048 9 FE1 2px -0.0024 0.7030 0.0018 -0.0679 -0.0426 0.1462 0.0439 0.2367 -0.0255 -0.2000 10 FE1 2px -0.0231 -0.8946 -0.0343 0.0356 1.0113 0.6524 -0.2894 0.3725 -0.0158 0.8234 11 FE1 2px 0.0032 -0.0178 0.0040 -0.0056 -0.0065 -0.0969 -0.0303 -0.1043 0.0117 0.2139 12 FE1 2pz 0.0068 -0.0016 0.0242 -0.0379 -0.0014 -0.0020 0.0008 0.0010 0.0050 -0.0006 13 FE1 2pz 0.0820 -0.0215 0.3055 -0.4966 -0.0182 -0.0246 0.0403 0.0233 0.0814 -0.0294 14 FE1 2pz -0.1209 0.0321 -0.4446 0.7632 0.0270 0.0335 -0.0903 -0.0478 -0.2168 0.0591 15 FE1 2pz 0.1979 -0.1180 0.2482 -1.6392 0.1498 0.4467 1.8019 0.1402 1.1619 -0.3275 16 FE1 2pz 0.0344 -0.0056 -0.4157 -0.5773 -0.0478 -0.0721 0.4905 0.1150 0.5622 -0.0882 17 FE1 3d0 0.0349 -0.0148 0.0268 -0.1116 0.0198 0.0476 0.1021 0.0030 0.0077 -0.0146 18 FE1 3d0 -0.0988 0.0564 -0.0641 0.5011 -0.0645 -0.1611 -0.4644 -0.0161 -0.1121 0.0384 19 FE1 3d0 -0.0953 -0.0791 -0.3691 0.2826 0.1744 0.3429 0.2860 -0.0583 -0.2590 0.1177 20 FE1 3d1+ 0.0046 -0.0509 0.0088 -0.0142 0.0500 0.1084 -0.0285 0.0221 0.0050 0.0588 21 FE1 3d1+ -0.0057 0.1188 -0.0197 0.0509 -0.2679 -0.5762 0.1518 -0.2505 -0.0086 -0.2317 22 FE1 3d1+ 0.0705 -0.0095 0.1017 -0.0919 0.0192 0.3140 -0.0911 -0.0320 0.0459 0.5654 23 FE1 3d2+ 0.0039 -0.0933 0.0056 0.0112 -0.1038 -0.1029 0.0243 0.0223 -0.0028 0.0309 24 FE1 3d2+ -0.0196 0.3027 -0.0241 -0.0474 0.4793 0.5273 -0.1261 0.0226 0.0040 -0.0775 25 FE1 3d2+ 0.0580 -0.1491 0.0796 0.0448 -0.1600 -1.5700 0.2106 0.0812 0.0349 1.4910 26 FE1 4f0 -0.0364 -0.0144 0.0577 -0.2154 -0.0166 -0.0294 0.0285 0.0085 0.0776 0.0170 27 FE1 4f1+ -0.0092 -0.0354 -0.0005 -0.0015 -0.0585 0.0198 0.0046 0.0369 -0.0062 -0.0692 28 FE1 4f2+ -0.0097 -0.6677 -0.0009 0.0486 -0.1000 -0.0483 0.0034 -0.0235 0.0033 -0.0473 29 FE1 4f3+ -0.0294 -0.0091 0.2589 -0.3045 -0.0232 -0.0493 -0.0434 -0.0084 -0.0757 0.0202 30 FE2 1s 0.0372 0.0099 0.3014 0.2085 0.0215 0.0503 0.2782 0.0113 0.1968 0.0189 31 FE2 1s 0.1571 0.0418 1.3403 0.9158 0.1015 0.2410 1.4186 0.0616 1.0413 0.0977 32 FE2 1s -0.1270 -0.0327 -1.3281 -0.8344 -0.1135 -0.2760 -1.7455 -0.0924 -1.4124 -0.1124 33 FE2 1s 0.0408 0.0194 1.5040 0.1190 0.0662 0.1978 2.2395 0.2177 2.1149 -0.0994 34 FE2 1s 0.0686 -0.1816 -2.3101 -2.2458 0.1378 0.4108 2.0261 0.2543 1.2307 -0.2460 35 FE2 1s 0.0125 0.0058 -0.0374 -0.1778 -0.0182 -0.0387 0.2090 0.0146 0.0554 -0.0175 36 FE2 2px 0.0000 0.0027 -0.0003 0.0003 -0.0307 0.0117 0.0005 -0.0007 -0.0002 -0.0034 37 FE2 2px -0.0007 0.0295 -0.0045 0.0041 -0.4501 0.1819 0.0105 -0.0312 -0.0053 -0.0414 38 FE2 2px 0.0008 -0.0506 0.0056 -0.0050 0.7012 -0.2953 -0.0180 0.0277 0.0124 0.1005 39 FE2 2px 0.0002 0.2590 0.0115 -0.0172 -1.4288 0.8088 0.0678 0.2280 -0.0696 -0.6055 40 FE2 2px -0.0014 0.0581 -0.0052 -0.0096 0.1174 -0.0049 0.0335 -0.1090 -0.0049 -0.1523 41 FE2 2pz 0.0019 -0.0011 -0.0478 -0.0141 0.0008 0.0023 0.0141 0.0009 0.0121 0.0011 42 FE2 2pz 0.0269 -0.0123 -0.5895 -0.1770 0.0093 0.0280 0.2601 0.0140 0.2040 0.0242 43 FE2 2pz -0.0266 0.0212 0.8238 0.2855 -0.0171 -0.0529 -0.4922 -0.0339 -0.4513 -0.0443 44 FE2 2pz -0.0217 -0.1065 -1.3137 -1.5922 0.0644 0.2694 2.0601 0.2486 2.3628 -0.0862 45 FE2 2pz 0.0160 -0.0542 -0.3525 -0.5955 0.0839 0.1973 0.7833 0.0654 0.1574 -0.1364 46 FE2 3d0 -0.0048 0.0079 -0.0013 0.0967 0.0010 -0.0072 -0.0434 -0.0197 -0.1687 0.0053 47 FE2 3d0 0.0164 -0.0288 0.0394 -0.3731 0.0045 0.0438 0.2346 0.0838 0.7069 -0.0390 48 FE2 3d0 -0.0688 -0.0363 -0.1982 -0.3738 0.0475 0.1223 0.7090 -0.0828 -0.2867 0.0722 49 FE2 3d1+ 0.0011 -0.0155 0.0030 0.0018 0.1843 -0.1287 0.0105 -0.0139 -0.0012 -0.0300 50 FE2 3d1+ -0.0039 0.0646 -0.0114 -0.0090 -0.5648 0.4346 -0.0369 0.0935 -0.0023 0.0962 51 FE2 3d1+ 0.0323 0.1509 0.0540 -0.0346 0.0472 -0.2171 0.0891 0.2954 -0.0402 -0.6966 52 FE2 3d2+ -0.0010 -0.0306 -0.0017 0.0035 0.0877 -0.0388 0.0041 0.0206 -0.0035 0.0041 53 FE2 3d2+ 0.0043 0.0867 0.0064 -0.0140 -0.2582 0.1524 -0.0206 -0.0503 0.0112 -0.0248 54 FE2 3d2+ -0.0325 -0.0016 -0.0566 0.0365 0.0601 -0.1084 0.0774 0.2153 -0.0623 -0.1833 55 FE2 4f0 0.5891 -0.0529 0.0229 -0.2566 0.0075 0.0200 0.0414 -0.0011 -0.0018 -0.0061 56 FE2 4f1+ -0.0047 0.1615 0.0015 -0.0024 -0.0787 0.0407 0.0028 0.0659 -0.0089 -0.0378 57 FE2 4f2+ -0.0056 0.1149 -0.0043 -0.0073 -0.0658 0.0370 0.0028 0.0423 -0.0059 -0.0260 58 FE2 4f3+ 0.6027 -0.0099 -0.0753 0.0168 -0.0003 0.0022 0.0170 0.0019 0.0349 0.0063 59 H1 1s 0.0268 -0.0752 -0.0081 0.0337 -0.0628 -0.0880 0.4507 -0.9017 -0.2316 -0.3200 60 H1 1s -0.0342 0.1493 0.0483 -0.1332 0.1989 0.5560 -0.1012 -0.6257 -0.2645 0.8777 61 H23 1s 0.0557 0.0737 -0.0117 0.0152 0.1067 0.2033 0.7816 0.7679 -0.6983 0.5610 62 H23 1s -0.1135 -0.2021 0.0544 -0.0919 -0.1004 -0.3211 0.5019 0.4542 -0.8174 -0.9930 63 O1 1s 0.0036 -0.1298 -0.0816 0.2461 0.1164 -0.4508 -0.0499 0.0616 -0.1365 -0.4621 64 O1 1s -0.0340 -0.0637 -0.0500 0.2465 -0.0921 -0.6748 0.1012 0.0822 -0.1215 -1.1287 65 O1 2px 0.0304 -0.0225 -0.0029 0.0477 0.1291 0.0663 0.0154 -0.3220 -0.1615 0.1525 66 O1 2px -0.0496 0.0647 -0.0613 -0.0827 -0.1261 0.1698 -0.3289 1.3311 0.5711 -0.2766 67 O1 2px -0.0167 0.0390 -0.0637 0.0006 0.0298 0.4648 0.0569 0.3639 0.1597 -0.4345 68 O1 2pz 0.0246 -0.0462 0.0142 -0.0942 0.2081 -0.1323 -0.0478 -0.1209 -0.1690 0.1328 69 O1 2pz -0.0892 0.1200 -0.0814 0.2164 -0.7119 0.2302 0.3070 0.2617 0.5410 -0.4781 70 O1 2pz -0.0456 0.1402 -0.4558 -0.0340 -0.2901 0.1848 0.5366 -0.2386 -0.0584 -0.5717 71 O1 3d0 -0.0482 -0.0282 -0.0697 0.1100 0.1176 -0.0239 0.0113 -0.3298 -0.1653 -0.0704 72 O1 3d1+ -0.0335 0.1707 0.1962 -0.2617 0.3962 0.0817 -0.1906 0.0674 -0.1387 -0.0129 73 O1 3d2+ 0.0947 -0.1645 -0.0070 0.1434 -0.0118 -0.2523 -0.2604 0.4929 0.0725 0.0120 74 O23 1s -0.0201 0.0759 -0.1852 0.4087 0.0682 0.8138 -0.5567 -0.0327 -0.1899 0.1281 75 O23 1s -0.1180 -0.0600 -0.1401 0.3812 0.4375 1.3894 -0.7430 0.0142 -0.0784 0.4643 76 O23 2px -0.0329 -0.1192 0.0078 -0.0422 0.0186 0.2073 -0.1600 -0.0382 0.2343 -0.1599 77 O23 2px 0.0489 0.3529 0.0489 0.0310 0.0601 -0.3388 0.5713 0.2530 -0.7997 0.5134 78 O23 2px 0.0089 0.0712 0.0732 0.0262 -0.0288 -0.6181 -0.0344 0.3720 -0.1629 0.2163 79 O23 2py -0.0374 0.0401 0.0165 -0.1057 0.0805 -0.1719 -0.1116 -0.2745 0.3790 0.3309 80 O23 2py 0.0240 -0.1605 0.0583 0.1367 0.0510 0.9281 0.5508 1.1052 -1.3440 -0.8499 81 O23 2py -0.0086 0.0265 0.0716 -0.0537 0.0148 0.8003 -0.2612 0.0015 -0.3658 -0.4270 82 O23 2pz 0.0572 0.0486 0.0339 -0.2050 -0.2471 0.0326 -0.0883 0.0534 -0.3949 -0.0985 83 O23 2pz -0.2070 -0.1479 -0.1855 0.4422 0.8509 0.1144 0.4339 -0.0786 1.2361 0.4066 84 O23 2pz 0.0536 -0.2077 -0.7067 -0.1781 0.4079 0.0595 0.6631 0.1773 -0.0730 0.7464 85 O23 3d2- 0.1777 0.4471 0.0027 0.1405 0.0428 0.0578 -0.5350 -0.4147 0.2670 -0.1329 86 O23 3d1- 0.0434 0.0230 -0.3565 0.3829 0.4610 0.1608 0.1929 0.0589 0.2326 0.0587 87 O23 3d0 -0.1044 0.0495 -0.1544 0.2424 -0.1350 -0.0271 0.0586 0.2382 -0.4323 0.2129 88 O23 3d1+ 0.0363 0.4253 -0.1960 0.1988 0.0371 -0.0195 0.1639 0.0474 0.1289 0.0036 89 O23 3d2+ -0.1087 0.3027 -0.0089 -0.1074 0.1490 -0.1476 0.3249 0.1571 -0.1426 0.0346 90 N12 1s -0.0163 0.0289 -0.0110 0.0314 -0.0073 -0.0358 -0.0110 -0.0004 0.0139 0.0171 91 N12 2px 0.0493 -0.0695 0.0356 -0.0491 0.0171 -0.0210 -0.0674 0.0451 0.0054 0.3067 92 N12 2px 0.0271 0.0806 -0.0281 -0.0473 -0.0108 0.1759 0.0740 0.0735 0.0742 -0.3276 93 N12 2py 0.0859 -0.1013 0.0618 -0.0921 0.0092 0.0785 -0.1257 -0.0242 0.0046 -0.1852 94 N12 2py 0.0948 -0.0834 0.0207 -0.0867 0.0302 -0.2184 0.1706 0.0507 0.1655 0.3286 95 N12 2pz 0.0745 -0.0710 0.0497 -0.0945 0.0344 0.0824 0.1249 -0.0463 -0.0267 0.0368 96 N12 2pz 0.0814 0.0079 0.0952 -0.0228 0.0291 -0.0812 -0.0349 0.0548 -0.0410 -0.1636 97 N3 1s -0.0109 -0.0262 -0.0064 0.0189 0.0013 0.0213 -0.0221 -0.0070 0.0122 0.0097 98 N3 2px -0.0206 -0.0660 -0.0169 0.0194 0.0663 0.1752 0.0297 0.0717 -0.0160 -0.1839 99 N3 2px -0.0299 -0.0242 0.0074 0.0657 0.0024 -0.1410 -0.0084 0.0622 -0.1264 0.0513 100 N3 2pz 0.0662 0.1488 0.0416 -0.0767 -0.0555 -0.1335 0.0673 0.0511 -0.0300 -0.0716 101 N3 2pz 0.0381 -0.0112 0.0650 0.0011 -0.0449 0.0795 -0.1284 -0.0256 0.0273 0.0355 102 N45 1s -0.0028 0.0066 0.0442 0.0080 -0.0084 0.0029 0.0306 0.0138 0.0226 -0.0046 103 N45 2px 0.0033 -0.0008 -0.0126 0.0198 -0.0532 0.0479 -0.0146 0.0376 0.0386 -0.0040 104 N45 2px 0.0081 0.0547 0.4041 0.1708 0.0684 -0.0442 0.0652 0.0494 -0.0685 -0.1555 105 N45 2py 0.0064 -0.0138 -0.0205 0.0351 0.0016 -0.0007 -0.0257 -0.0400 0.0660 0.0271 106 N45 2py -0.0301 0.0177 0.6300 0.3398 -0.1716 0.1441 0.1146 0.0794 -0.1833 -0.0042 107 N45 2pz -0.0034 0.0146 -0.0060 -0.0211 -0.0115 0.0042 0.0455 0.1046 0.1987 -0.0727 108 N45 2pz -0.0231 -0.0677 -0.5872 -0.2968 0.1966 -0.0104 0.0290 -0.1031 -0.1945 0.1499 109 N6 1s -0.0012 -0.0085 0.0188 0.0020 0.0163 0.0075 0.0100 -0.0088 0.0148 0.0003 110 N6 2px -0.0022 -0.0198 0.0063 -0.0226 -0.0129 0.0339 0.0016 -0.0220 -0.0423 -0.0054 111 N6 2px -0.0018 0.0235 -0.3781 -0.1731 -0.1557 0.0623 -0.0455 0.1449 0.0538 -0.1326 112 N6 2pz -0.0009 -0.0188 -0.0041 -0.0110 0.0129 -0.0017 0.0195 -0.0745 0.1201 0.0889 113 N6 2pz -0.0017 0.0420 -0.2511 -0.1460 -0.2243 -0.0128 0.0495 0.0324 -0.0960 -0.0338 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.1243 0.0736 0.0847 -0.0149 -0.0310 -0.0068 -0.0257 0.0401 -0.0221 -0.0488 2 FE1 1s 0.7151 0.3999 0.4466 -0.0857 -0.1781 -0.0347 -0.1505 0.2418 -0.1269 -0.2961 3 FE1 1s -1.2044 -0.4981 -0.4344 0.1372 0.2609 0.0494 0.2028 -0.3709 0.1092 0.4270 4 FE1 1s 3.9625 1.1348 -0.0457 -0.4477 -0.9486 0.5506 -1.0670 1.6540 -0.4920 -1.7133 5 FE1 1s -0.3043 -0.0566 1.0137 -0.5204 1.2264 1.5191 1.0018 -1.1012 -0.3898 0.5916 6 FE1 1s -0.0201 0.1430 0.2966 -0.0752 0.0365 0.1963 0.0260 -0.0072 0.2512 0.2293 7 FE1 2px 0.0007 -0.0061 0.0030 0.0043 -0.0014 0.0007 -0.0051 -0.0003 0.0031 -0.0020 8 FE1 2px 0.0195 -0.1745 0.0707 -0.0004 -0.0128 -0.0168 -0.1055 0.0905 -0.0743 0.0885 9 FE1 2px -0.0377 0.2725 -0.1006 0.0170 0.0023 0.0537 0.2194 -0.1562 0.1668 -0.1951 10 FE1 2px -0.0220 1.6364 -1.1254 -0.8761 0.0788 -0.6517 0.1633 -0.2834 -0.9701 0.9058 11 FE1 2px 0.0155 -0.2365 0.0290 -0.3356 -0.0637 -0.0568 0.1996 0.2093 -0.3992 0.2884 12 FE1 2pz 0.0015 -0.0007 -0.0022 -0.0002 0.0001 0.0001 0.0007 -0.0002 0.0004 -0.0006 13 FE1 2pz 0.0381 -0.0127 -0.0814 0.0112 -0.0054 0.0847 -0.0364 0.0109 -0.0604 -0.0394 14 FE1 2pz -0.0020 0.0360 0.1505 -0.0272 0.0087 -0.1444 0.0676 -0.0144 0.1313 0.0765 15 FE1 2pz -2.0763 -0.1440 0.4309 0.2808 0.2106 0.0328 -0.0518 -0.3750 -1.1599 -0.2341 16 FE1 2pz 0.2546 -0.0691 -0.3862 0.1455 -0.2983 -0.5433 -0.2326 0.2533 -0.3609 -0.4014 17 FE1 3d0 -0.0827 0.0004 0.0225 0.0122 -0.0063 -0.0175 -0.0041 0.0011 0.0142 0.0102 18 FE1 3d0 0.2440 0.0332 -0.0096 -0.0511 0.0384 0.1179 0.0038 -0.0142 -0.0638 -0.0125 19 FE1 3d0 0.1908 0.1154 0.3584 -0.1153 0.0145 0.0523 0.1514 0.1509 0.5420 -0.0840 20 FE1 3d1+ -0.0037 0.0688 -0.0379 -0.0681 0.0847 -0.0242 0.0645 -0.0436 -0.0051 -0.0164 21 FE1 3d1+ 0.0134 -0.5846 0.3473 0.4400 -0.3873 0.1692 -0.4440 0.2789 0.0595 0.0628 22 FE1 3d1+ -0.1607 -0.3290 0.3604 -0.2281 0.9368 0.1690 0.6919 0.5013 0.4097 -0.5492 23 FE1 3d2+ -0.0230 -0.0115 0.0293 0.0315 0.0355 0.0099 -0.0572 0.0091 0.0034 0.0091 24 FE1 3d2+ 0.0752 0.3374 -0.2949 -0.2812 -0.1169 -0.0998 0.3686 -0.1192 -0.0390 -0.0359 25 FE1 3d2+ -0.4230 0.5523 0.0920 -0.1807 0.7088 -0.0730 -0.4125 0.3612 -0.0027 -0.0921 26 FE1 4f0 0.1194 -0.0093 -0.0553 -0.0034 -0.0153 -0.0324 -0.0008 0.0153 0.0070 -0.0180 27 FE1 4f1+ 0.0102 0.0073 -0.0175 -0.0237 -0.0064 -0.0113 0.0000 0.0056 -0.0223 0.0253 28 FE1 4f2+ 0.0195 -0.1233 0.0704 0.0956 -0.0184 0.0288 -0.0184 0.0016 0.0242 -0.0188 29 FE1 4f3+ 0.1296 -0.0078 -0.0547 -0.0064 -0.0142 -0.0262 0.0058 0.0100 0.0321 0.0012 30 FE2 1s -0.0043 -0.0611 -0.1000 0.0201 -0.0109 -0.0666 0.0012 0.0022 -0.0455 -0.0467 31 FE2 1s -0.0251 -0.3270 -0.5409 0.1090 -0.0590 -0.3634 0.0048 0.0136 -0.2729 -0.2794 32 FE2 1s 0.0510 0.4216 0.7108 -0.1434 0.0693 0.4411 0.0025 -0.0248 0.4020 0.4024 33 FE2 1s -0.7351 -0.6923 -1.3366 0.3702 -0.2939 -0.6990 -0.3521 0.1690 -1.0627 -0.6716 34 FE2 1s -0.1731 -0.3221 -0.9857 0.4481 -0.6180 -1.3693 -0.2450 0.3351 1.1008 0.3311 35 FE2 1s -0.0455 -0.1267 -0.2788 0.0976 -0.0601 -0.2114 -0.0632 0.0117 -0.2442 -0.2330 36 FE2 2px 0.0003 -0.0039 0.0019 -0.0002 0.0021 0.0001 -0.0015 -0.0012 -0.0009 0.0009 37 FE2 2px -0.0096 -0.0421 0.0229 -0.0073 0.0563 0.0097 -0.0192 0.0604 0.0117 -0.0007 38 FE2 2px 0.0118 0.0928 -0.0449 0.0302 -0.1165 -0.0155 0.0340 -0.1089 -0.0163 -0.0061 39 FE2 2px -0.0227 -0.4499 0.2160 -0.2228 0.3478 0.1582 0.1894 0.3163 0.3728 -0.2999 40 FE2 2px -0.0298 0.0204 0.0368 0.2359 -0.0316 0.1187 0.0730 0.1563 0.2283 -0.1885 41 FE2 2pz 0.0023 -0.0019 -0.0033 0.0004 -0.0001 -0.0010 0.0002 -0.0001 0.0008 0.0009 42 FE2 2pz 0.0425 -0.0464 -0.0729 0.0184 -0.0037 -0.0904 0.0143 0.0056 -0.0529 -0.0714 43 FE2 2pz -0.0826 0.0954 0.1607 -0.0360 0.0046 0.1611 -0.0259 -0.0129 0.1169 0.1561 44 FE2 2pz -0.6369 -0.4165 -0.6767 0.2729 -0.0502 -0.4052 -0.1040 -0.0094 -0.7051 -0.4566 45 FE2 2pz -0.4113 -0.2371 -0.5661 0.2448 -0.1356 -0.2916 -0.1638 0.0618 -0.0764 -0.2314 46 FE2 3d0 -0.0167 -0.0211 -0.0474 0.0063 -0.0038 -0.0112 -0.0018 0.0019 -0.0112 -0.0161 47 FE2 3d0 -0.0361 0.0722 0.1951 -0.0090 0.0209 0.0469 -0.0054 -0.0173 -0.0217 0.0289 48 FE2 3d0 -0.6526 -0.6025 -1.1407 0.1854 0.0422 -0.0696 0.0676 -0.0833 -0.2634 -0.0273 49 FE2 3d1+ -0.0005 -0.0174 0.0135 0.0335 0.0715 -0.0046 -0.0149 0.0256 0.0052 0.0016 50 FE2 3d1+ -0.0025 0.0981 -0.0712 -0.1326 -0.3110 0.0292 0.1491 -0.0835 -0.0137 -0.0241 51 FE2 3d1+ 0.0166 -0.5362 0.3372 0.0294 1.4064 -0.0114 -0.1397 0.0384 0.0206 0.0183 52 FE2 3d2+ -0.0014 -0.0468 0.0149 -0.0864 -0.0673 0.0048 -0.0444 -0.0078 0.0218 -0.0161 53 FE2 3d2+ 0.0070 0.2023 -0.0732 0.3132 0.2483 -0.0182 0.2006 -0.0192 -0.0955 0.0636 54 FE2 3d2+ 0.0138 -0.5354 0.1547 -0.7180 -0.8144 0.0653 -0.4214 0.3374 0.2858 -0.1369 55 FE2 4f0 -0.0629 -0.0190 -0.0235 0.0111 0.0039 0.0013 0.0003 -0.0073 -0.0111 0.0008 56 FE2 4f1+ 0.0032 -0.0127 -0.0010 -0.0248 0.0343 -0.0066 0.0133 0.0121 -0.0037 0.0047 57 FE2 4f2+ 0.0011 -0.0145 -0.0007 -0.0452 0.0169 -0.0064 -0.0091 -0.0143 -0.0110 0.0104 58 FE2 4f3+ 0.0196 -0.0011 -0.0025 -0.0028 0.0030 0.0003 0.0063 -0.0015 0.0066 0.0048 59 H1 1s 0.3912 0.2255 -0.0576 -0.4134 0.3415 0.1646 -0.1984 0.0110 -0.0823 0.1229 60 H1 1s -0.4065 -0.8631 1.4021 0.8229 -0.1582 -0.9074 -0.4392 0.0940 0.0758 0.1376 61 H23 1s 0.8139 -0.0457 0.1961 0.3044 -0.0493 0.6719 0.1894 -0.1658 -0.0005 0.0002 62 H23 1s -1.2956 1.3487 1.1458 -0.6742 -0.0801 -2.0252 1.1372 -0.6522 0.0767 0.1870 63 O1 1s -0.5763 -0.2383 0.1233 0.2645 -0.3714 0.6922 0.2801 0.1086 0.3168 -0.1797 64 O1 1s -1.1666 -0.6144 0.3789 0.6070 -0.7775 1.4994 0.6708 0.2214 0.6847 -0.4925 65 O1 2px -0.0856 -0.1783 0.3793 0.1687 0.0099 -0.1473 -0.1944 0.0535 -0.0159 0.0398 66 O1 2px 0.4986 0.8358 -1.5472 -0.6555 -0.0443 0.2805 0.8195 -0.2428 -0.0075 -0.1907 67 O1 2px 0.3143 0.2877 -0.4241 0.2146 -0.2674 0.0853 0.0566 -0.0190 -0.1440 -0.4084 68 O1 2pz -0.0338 0.1752 -0.2115 0.1368 -0.0864 -0.0595 0.0241 -0.0575 0.2205 -0.0462 69 O1 2pz -0.0162 -0.7558 0.6910 -0.1957 0.2628 0.2413 -0.1657 0.2006 -0.6120 0.0940 70 O1 2pz -0.0121 0.0679 -0.4026 0.6738 -1.0512 -0.2838 -0.0732 -0.3104 2.0069 -0.4638 71 O1 3d0 0.2087 0.0490 0.0087 -0.0293 0.1030 0.0095 -0.0385 -0.0923 0.0119 0.0542 72 O1 3d1+ 0.0718 0.1312 -0.0023 -0.1625 0.0154 0.0017 0.0497 0.0098 -0.0851 0.0542 73 O1 3d2+ -0.2218 -0.1463 0.0126 0.2072 -0.1084 0.0197 -0.0036 -0.0309 0.0117 0.0385 74 O23 1s -1.0001 0.1904 -0.3054 -0.2283 0.4706 0.5829 -0.6370 0.0366 -0.1832 0.5127 75 O23 1s -2.0646 0.5102 -0.5997 -0.4967 1.0681 1.1250 -1.3734 -0.0529 -0.6570 1.1326 76 O23 2px 0.2678 -0.1571 -0.2109 0.3258 0.2129 0.0682 -0.2508 -0.2487 -0.0365 0.0629 77 O23 2px -0.9593 0.5914 0.7583 -0.8467 -0.4889 -0.1837 0.8887 0.5529 0.0932 -0.1429 78 O23 2px -0.2517 0.1991 0.4333 0.5615 0.3200 -0.0326 -0.3412 -1.2812 0.6113 0.0152 79 O23 2py 0.1824 -0.3583 -0.2706 -0.0272 -0.0714 0.3056 -0.1630 0.3194 0.0684 -0.0666 80 O23 2py -0.9108 1.4358 0.8884 -0.1210 0.3641 -0.9042 0.7855 -1.3186 -0.4054 0.4600 81 O23 2py -0.3387 0.1197 0.1796 -0.1320 0.1536 -0.1207 1.1002 -0.3790 0.2231 0.7047 82 O23 2pz 0.0234 -0.3611 -0.1729 -0.0920 0.0059 -0.1400 0.0022 0.0341 0.0825 0.2806 83 O23 2pz -0.2796 1.1108 0.2370 0.1158 0.0397 0.3166 0.1464 -0.2212 -0.3867 -0.8086 84 O23 2pz 0.0072 -0.6598 -0.5857 -0.4385 0.5210 -1.4457 0.3228 0.3233 0.7092 1.9622 85 O23 3d2- -0.3838 -0.0397 -0.1028 -0.0644 -0.0105 -0.0473 0.0536 0.0293 0.0982 -0.0525 86 O23 3d1- -0.0452 -0.0610 -0.2192 -0.1279 -0.0351 -0.1572 0.1273 -0.0321 -0.0548 0.0635 87 O23 3d0 0.3499 0.0223 0.0724 -0.0422 -0.0131 0.1104 0.1198 0.0267 0.0874 0.0352 88 O23 3d1+ -0.0609 -0.0091 -0.0965 0.0012 0.1527 -0.0815 0.0229 -0.0849 -0.0693 0.0702 89 O23 3d2+ 0.2328 -0.0993 0.1601 0.2155 -0.1812 0.1245 0.0576 0.0296 0.1029 -0.1379 90 N12 1s -0.0022 -0.0111 0.0232 -0.0142 0.0100 -0.0002 0.0171 -0.0110 0.0172 0.0080 91 N12 2px 0.0891 0.3294 -0.2373 -0.0895 0.1980 -0.2684 -0.3479 0.0070 -0.0642 0.0133 92 N12 2px 0.1722 0.0595 0.0529 0.1182 -0.1565 -0.1008 -0.5382 -0.0245 -0.3308 0.2437 93 N12 2py 0.3433 -0.2188 -0.1054 0.0778 -0.2403 -0.1870 0.2373 0.0665 -0.0396 -0.1444 94 N12 2py 0.0199 0.2934 0.2051 -0.0875 0.0273 0.0054 -0.0037 0.4459 -0.0323 -0.3639 95 N12 2pz -0.2997 -0.0568 0.1698 -0.0381 0.1753 0.3064 0.1200 -0.1595 0.1158 0.1331 96 N12 2pz -0.1956 0.0829 -0.0674 0.0341 -0.1010 0.1744 -0.2780 -0.2447 -0.0155 0.2984 97 N3 1s 0.0136 0.0081 -0.0021 -0.0040 0.0175 -0.0165 0.0225 -0.0188 -0.0096 0.0063 98 N3 2px -0.0629 0.1735 -0.0721 0.0849 -0.1913 0.0265 -0.2988 0.2740 0.1003 0.1428 99 N3 2px -0.1595 0.1181 -0.2009 0.1141 -0.0618 -0.0316 -0.3097 0.2658 0.0771 0.2517 100 N3 2pz -0.0082 0.0609 -0.0481 0.0563 -0.1122 -0.0076 -0.2057 0.1254 0.0347 0.0934 101 N3 2pz -0.0102 0.0030 -0.0213 -0.0345 0.0718 0.0420 0.1156 0.2718 0.1066 -0.0845 102 N45 1s -0.0201 -0.0251 -0.0068 -0.0007 0.0043 -0.0083 -0.0043 0.0057 0.0045 0.0143 103 N45 2px 0.0754 -0.0960 0.1073 -0.3183 -0.0892 -0.0486 -0.3445 -0.3460 0.5551 -0.2269 104 N45 2px -0.0240 -0.1720 -0.0774 0.0157 0.5246 -0.1101 -0.3202 -0.5055 0.2856 -0.2248 105 N45 2py 0.1101 0.1553 0.0826 0.2047 0.1649 -0.0332 0.2977 0.3902 0.2585 0.3628 106 N45 2py -0.0775 -0.3170 -0.2503 -0.2060 -0.2213 -0.0849 0.0554 0.4874 0.0919 0.1345 107 N45 2pz 0.1247 -0.0235 0.1613 -0.0637 0.2603 -0.1078 -0.0007 0.2181 0.5711 0.1659 108 N45 2pz 0.0840 -0.0283 -0.3043 0.0065 -0.2425 -0.1663 0.1715 0.1885 0.7029 0.3173 109 N6 1s -0.0093 0.0078 -0.0107 0.0053 0.0030 -0.0024 0.0105 0.0005 0.0062 -0.0063 110 N6 2px -0.0619 -0.0230 -0.0850 0.0822 0.1363 -0.0207 0.0214 0.1711 -0.0331 -0.3138 111 N6 2px 0.0742 -0.1228 0.1966 -0.2139 0.0971 -0.0196 -0.1662 0.1550 0.1357 -0.1588 112 N6 2pz 0.0350 0.1208 0.0483 0.0116 -0.2857 0.0517 0.0741 -0.2132 -0.0420 0.3674 113 N6 2pz 0.0296 -0.1181 -0.0414 -0.0240 0.1398 -0.0460 -0.0202 -0.2147 0.0798 0.4310 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 1 FE1 1s -0.0589 -0.1533 -0.0671 -0.0062 0.0039 -0.0065 0.0016 -0.0073 -0.0037 -0.0043 2 FE1 1s -0.3750 -0.9806 -0.4403 -0.0402 0.0304 -0.0470 0.0145 -0.0629 -0.0462 -0.0102 3 FE1 1s 0.6805 1.6501 0.9800 0.0683 -0.0563 0.0940 -0.0560 0.1158 -0.0097 0.0155 4 FE1 1s -2.6152 -7.0163 -2.6895 -0.2134 0.6130 -0.0832 -0.3933 0.8140 0.9579 -0.1801 5 FE1 1s 1.4020 4.3341 -1.3300 -0.9156 1.0457 -4.8637 -9.3985 -3.0070 5.5845 0.3933 6 FE1 1s -0.0666 -0.1064 -0.2568 -0.0503 0.0997 -0.3946 -0.4137 -0.3454 0.9201 0.3428 7 FE1 2px -0.0049 0.0019 0.0008 0.0046 -0.0067 -0.0045 -0.0006 0.0004 0.0012 0.0179 8 FE1 2px 0.0877 -0.0186 -0.0225 -0.0665 0.0392 0.0278 0.0043 -0.0065 0.0009 0.0005 9 FE1 2px -0.1868 0.0436 0.0409 0.1936 -0.1075 -0.1175 -0.0029 0.0491 -0.0086 0.0127 10 FE1 2px 1.4418 -0.4719 -0.0756 -2.5389 0.8179 1.5373 -0.0430 -0.8417 0.2357 0.1995 11 FE1 2px 0.3618 -0.1167 0.0349 -0.5433 -0.0590 -0.1498 0.0910 0.0365 -0.0158 -0.4902 12 FE1 2pz -0.0021 -0.0040 -0.0035 0.0001 0.0035 -0.0022 0.0021 0.0057 0.0371 -0.0323 13 FE1 2pz 0.0304 0.0091 0.1063 -0.0017 -0.0241 0.0234 -0.0318 -0.0012 -0.1181 0.0186 14 FE1 2pz -0.0880 -0.0611 -0.2970 0.0003 0.0549 -0.0701 0.0753 -0.0248 0.3194 -0.0629 15 FE1 2pz 1.5772 2.8631 3.3661 -0.0061 -0.5359 0.5049 -0.5038 0.0394 -3.6415 -0.0144 16 FE1 2pz -0.0496 -0.4873 0.8987 0.1359 -0.2784 1.3063 1.5902 1.2632 -2.1988 -0.2398 17 FE1 3d0 -0.0082 -0.0252 -0.0182 0.0034 0.0032 -0.0150 0.0448 -0.0481 0.0305 0.0126 18 FE1 3d0 0.0924 0.1972 0.1849 -0.0206 -0.0039 0.0845 -0.3037 0.2893 -0.1243 -0.0401 19 FE1 3d0 -0.9156 -1.6909 -1.4846 0.2638 0.3322 -0.9952 2.6555 -2.2876 2.8849 -0.7361 20 FE1 3d1+ -0.0074 -0.0129 0.0078 0.0182 0.0525 0.0240 -0.0048 -0.0028 -0.0089 -0.0102 21 FE1 3d1+ 0.0161 0.0611 -0.0442 0.1308 -0.3486 -0.2406 0.0427 0.0446 0.0416 0.1036 22 FE1 3d1+ -0.7674 0.3723 -0.1402 1.6029 1.9285 -1.5310 0.3414 1.2159 -0.5832 -0.0392 23 FE1 3d2+ 0.0125 -0.0031 -0.0171 0.0652 0.0535 -0.0183 0.0064 0.0097 -0.0091 0.0082 24 FE1 3d2+ -0.0430 -0.0040 0.0915 -0.5063 -0.2633 0.2116 -0.0579 -0.0886 0.0577 -0.0807 25 FE1 3d2+ 0.1422 0.1025 -0.1097 0.6239 3.2549 0.7592 0.1239 -0.4471 -0.3474 0.3449 26 FE1 4f0 -0.0472 -0.0833 -0.1020 -0.0017 -0.0018 0.0141 0.0110 0.0209 -0.0042 0.0008 27 FE1 4f1+ 0.0217 -0.0026 -0.0015 -0.0040 -0.0166 0.0034 0.0004 -0.0084 0.0049 0.0119 28 FE1 4f2+ -0.0049 0.0022 -0.0066 0.0850 -0.0379 -0.0651 0.0052 0.0366 -0.0067 -0.0050 29 FE1 4f3+ -0.0543 -0.0868 -0.1336 -0.0041 0.0020 -0.0089 0.0020 -0.0103 0.0249 0.0047 30 FE2 1s -0.0114 -0.0252 -0.0242 -0.0050 0.0078 -0.0294 -0.0635 -0.0191 -0.0091 0.0020 31 FE2 1s -0.0674 -0.1546 -0.1418 -0.0334 0.0600 -0.2187 -0.4972 -0.1413 -0.0526 -0.0110 32 FE2 1s 0.0810 0.1874 0.1963 0.0486 -0.0749 0.3088 0.7118 0.2189 0.1307 0.0159 33 FE2 1s 0.4363 -0.1634 2.0458 -0.1902 0.2490 0.0548 -3.6506 1.5924 -1.3555 0.4052 34 FE2 1s -0.7904 -1.4652 0.2404 1.0050 -1.5200 4.9683 11.5118 2.0456 -5.4205 -0.3591 35 FE2 1s 0.0582 0.0528 0.2676 0.0593 -0.0847 0.3538 0.2796 0.2858 -0.9036 -0.2067 36 FE2 2px 0.0087 -0.0033 -0.0019 -0.0006 0.0044 -0.0034 0.0028 0.0005 -0.0001 0.0078 37 FE2 2px -0.2457 0.0724 0.0331 0.0207 -0.0462 0.0030 -0.0140 0.0065 0.0006 -0.0037 38 FE2 2px 0.4921 -0.1434 -0.0666 -0.0462 0.1045 -0.0006 0.0310 -0.0165 -0.0004 0.0177 39 FE2 2px -1.9279 0.5828 0.2330 0.5433 -0.5648 -0.3868 -0.1306 0.3176 -0.0666 -0.0308 40 FE2 2px -0.7016 0.2367 0.1010 -0.1932 -0.4037 -0.1006 -0.0104 0.1058 0.0482 0.2453 41 FE2 2pz -0.0002 -0.0003 0.0005 -0.0012 0.0036 -0.0093 -0.0298 0.0001 0.0247 0.0171 42 FE2 2pz -0.0343 -0.0093 -0.1301 0.0100 -0.0313 0.0433 0.1707 -0.0274 -0.0812 -0.0128 43 FE2 2pz 0.0781 0.0232 0.3071 -0.0193 0.0713 -0.0849 -0.3934 0.0899 0.2121 0.0455 44 FE2 2pz 0.3507 0.7620 0.7989 0.0856 -0.4776 1.0697 1.3214 0.6416 -2.6361 -0.0350 45 FE2 2pz -0.0817 -0.1386 0.0372 0.2968 -0.4523 1.2059 2.7763 0.1192 -2.2860 0.0820 46 FE2 3d0 -0.0142 -0.0259 -0.0259 -0.0016 0.0019 -0.0192 -0.0063 -0.0286 -0.0376 -0.0194 47 FE2 3d0 0.1168 0.1989 0.2550 0.0157 -0.0159 0.1392 0.0267 0.2046 0.1505 0.0960 48 FE2 3d0 0.1727 0.6088 -0.2777 -0.1872 -0.2635 -0.8084 -0.6582 -1.6355 -3.0834 -0.2896 49 FE2 3d1+ -0.0542 0.0137 0.0074 -0.0207 0.0116 -0.0176 0.0043 0.0085 -0.0069 0.0060 50 FE2 3d1+ 0.2928 -0.0777 -0.0425 0.1299 -0.0781 0.0591 -0.0179 -0.0237 0.0292 -0.0337 51 FE2 3d1+ -1.9290 0.5228 0.1976 -0.1676 0.5147 -1.2571 0.2851 0.8580 -0.2479 0.1147 52 FE2 3d2+ -0.0185 0.0146 0.0000 0.0621 -0.0147 0.0490 -0.0205 -0.0337 0.0048 0.0011 53 FE2 3d2+ 0.0988 -0.0677 -0.0044 -0.3041 0.0782 -0.2769 0.1124 0.1908 -0.0306 -0.0044 54 FE2 3d2+ -0.3229 0.1569 0.0662 1.2109 -0.9675 1.6105 -0.6166 -1.0636 0.2633 -0.0682 55 FE2 4f0 0.0195 0.0384 0.0310 0.0000 -0.0051 -0.0039 -0.0095 -0.0150 -0.0362 0.0013 56 FE2 4f1+ -0.0176 0.0044 0.0014 0.0168 0.0009 -0.0069 -0.0007 0.0053 -0.0030 0.0014 57 FE2 4f2+ -0.0211 0.0022 0.0037 -0.0128 -0.0086 0.0003 -0.0009 -0.0008 0.0028 -0.0036 58 FE2 4f3+ -0.0052 0.0055 -0.0345 -0.0010 -0.0050 -0.0054 0.0164 -0.0200 -0.0089 -0.0014 59 H1 1s 0.1467 0.2845 0.1614 0.1925 0.2234 0.2913 -0.1457 0.0636 -0.0060 0.3016 60 H1 1s -0.2488 0.7285 0.1850 -0.1768 -0.5370 -0.1898 0.2331 -0.0014 -0.0018 -1.0596 61 H23 1s 0.2744 0.5511 0.3921 -0.1841 -0.2600 0.0156 -0.1928 0.5133 0.0154 -0.0714 62 H23 1s 0.6936 0.9841 0.0670 0.2351 0.2356 0.2155 0.4382 -0.4715 -0.0205 0.6696 63 O1 1s 0.4568 -0.1108 0.6893 0.5564 -0.2460 -0.7696 0.2075 0.3678 -0.0032 -0.0971 64 O1 1s 1.0767 0.0497 1.6575 1.6207 -0.6972 -1.9032 0.4006 1.1394 -0.0925 -0.0539 65 O1 2px 0.0516 0.1710 0.1815 0.0623 0.0206 0.0433 -0.0501 0.0547 -0.0333 0.0195 66 O1 2px -0.3983 -1.1550 -1.1047 -0.6109 -0.0085 -0.0173 0.2585 -0.4453 0.2435 -0.0770 67 O1 2px 0.1351 -1.3760 -0.0628 0.1821 0.0950 -0.4005 -0.2131 0.2672 -0.1037 0.8718 68 O1 2pz -0.0430 -0.0572 0.0493 -0.1031 0.0400 0.1273 -0.0109 0.0209 0.0105 0.0306 69 O1 2pz 0.0132 0.3722 -0.0480 0.5574 -0.2751 -0.6459 0.0549 -0.0289 -0.0623 -0.1340 70 O1 2pz -1.8385 -0.5744 0.1108 0.0025 -1.9169 2.0272 1.8615 -0.1576 1.3694 0.1773 71 O1 3d0 0.0462 0.0244 -0.1201 -0.0345 -0.0360 -0.0251 -0.0153 -0.0338 0.0267 0.0054 72 O1 3d1+ 0.0836 -0.1302 -0.0323 -0.0957 0.0376 0.0090 -0.0298 -0.0434 0.0375 -0.0116 73 O1 3d2+ 0.0300 0.0332 -0.0107 -0.0592 -0.0843 -0.0728 -0.0101 -0.0221 -0.0131 0.0098 74 O23 1s -0.0504 -0.0189 1.6935 -0.4327 0.4885 0.6372 0.0590 -0.4953 0.1628 -0.1895 75 O23 1s 0.1745 0.4705 4.1018 -1.3243 1.1525 1.8862 -0.0562 -0.9973 0.3051 -0.4417 76 O23 2px -0.0686 -0.1907 -0.1866 0.0755 0.0176 0.0843 0.0075 -0.1338 0.0382 -0.0402 77 O23 2px 0.5456 1.1588 1.1631 -0.1624 0.1260 -0.0938 -0.1636 0.5847 -0.2545 0.1994 78 O23 2px 1.1951 0.8456 -0.3925 2.7690 1.6279 1.5039 -0.1116 -0.9993 -0.0271 0.6892 79 O23 2py -0.1772 -0.2180 -0.3100 0.0150 0.0303 -0.1093 0.0980 -0.0825 0.0219 0.0227 80 O23 2py 1.0877 1.5920 2.0227 -0.5192 -0.2509 0.7553 -0.5751 0.4681 -0.2113 -0.0321 81 O23 2py 0.6393 1.9949 -0.0833 -1.3038 -1.4580 -0.9287 0.7104 0.5761 0.2241 0.9215 82 O23 2pz -0.0350 -0.1883 0.0499 0.1322 -0.0311 -0.0093 0.0310 0.1826 0.0072 0.0257 83 O23 2pz 0.3970 0.7821 0.0522 -0.6190 0.2390 0.1732 -0.1119 -0.8217 -0.0335 -0.1301 84 O23 2pz 0.3935 -2.4305 -0.7984 0.8944 1.7967 0.6267 5.3867 1.9662 1.6073 -0.0844 85 O23 3d2- 0.0360 0.0799 -0.0201 0.2128 0.0652 -0.0299 -0.0554 -0.0535 -0.0651 0.0065 86 O23 3d1- 0.1985 0.1196 0.0334 -0.0093 -0.0481 0.1425 0.0294 0.0104 -0.0530 -0.0330 87 O23 3d0 -0.0555 0.1429 -0.2315 0.0133 0.0204 -0.0412 -0.0411 -0.0494 0.0319 -0.0058 88 O23 3d1+ -0.0157 0.0769 0.0393 -0.1236 0.0896 -0.0481 0.0798 0.0662 -0.0499 0.0014 89 O23 3d2+ 0.0625 -0.0418 -0.0164 0.2716 -0.0217 -0.0670 0.0250 0.0701 0.0082 0.0035 90 N12 1s -0.0163 0.0680 -0.0517 0.0099 -0.0065 -0.0786 0.0298 0.0416 0.1907 -0.6336 91 N12 2px 0.0280 0.0595 0.1586 0.4068 -0.5336 -0.4207 0.0674 0.0827 0.0557 -0.0103 92 N12 2px 0.3110 -0.4364 -0.0279 0.0245 -1.1412 -0.4453 0.4135 -0.2626 0.2412 -0.2092 93 N12 2py -0.0176 0.2102 0.2732 -0.1609 0.4050 -0.0218 0.1192 -0.1863 0.0436 -0.0532 94 N12 2py -0.3285 -0.2834 0.0196 -0.0372 1.1323 0.0009 0.6949 -0.6292 0.0448 0.0509 95 N12 2pz -0.0096 -0.2199 -0.4039 -0.0716 -0.1366 0.2877 -0.2762 0.3332 -0.1126 -0.2524 96 N12 2pz 0.1856 -0.1871 -0.1556 -0.4022 -0.4881 0.8895 -0.5683 0.4899 -0.6983 0.6625 97 N3 1s 0.0275 0.0178 -0.0104 -0.0219 0.0017 0.0634 -0.0013 -0.0489 0.0969 -0.5890 98 N3 2px 0.0163 0.2033 -0.2460 -0.0148 0.2008 -0.0632 -0.0213 0.2001 0.0268 -0.2608 99 N3 2px 0.1683 0.3970 -0.0783 -0.1052 0.3731 0.0500 -0.2810 0.2557 -0.1091 0.6430 100 N3 2pz 0.0375 0.0957 -0.1005 -0.0112 0.0854 0.0312 -0.0222 0.0326 0.0543 -0.2444 101 N3 2pz -0.1508 0.1424 -0.0314 0.2282 0.2684 -0.2050 -0.1349 0.7373 -0.6153 0.3666 102 N45 1s 0.0388 0.0149 -0.0318 0.0013 -0.0377 0.0635 0.2202 -0.0223 -0.1396 0.0573 103 N45 2px 0.2348 -0.0607 0.0396 -0.2607 0.1360 -0.2402 0.0776 0.0663 -0.1697 -0.0275 104 N45 2px -0.1818 0.0500 0.0159 -0.6135 0.4347 -0.9334 -0.2052 0.1771 -0.3246 0.0332 105 N45 2py 0.0855 -0.1305 0.1011 0.0383 -0.1329 0.0797 -0.0906 -0.2097 -0.0454 -0.0581 106 N45 2py 0.0694 0.0116 -0.0100 0.4326 -0.4098 0.2673 -0.9862 -0.8586 -0.3770 -0.0187 107 N45 2pz 0.1633 -0.0945 0.1470 -0.1058 -0.0543 -0.0844 -0.2485 -0.2730 -0.2233 -0.1037 108 N45 2pz 0.3569 -0.2720 -0.1107 -0.0867 -0.3231 0.1421 0.2681 -0.5722 -0.7224 -0.0681 109 N6 1s -0.0332 0.0274 -0.0064 0.0091 -0.0210 0.0388 0.1105 0.0085 -0.0588 -0.0503 110 N6 2px 0.2189 0.0139 -0.0704 -0.0775 -0.0742 0.0814 0.0033 0.0312 0.0990 -0.0010 111 N6 2px -0.0757 0.0432 0.0366 0.2079 -0.1854 0.4649 0.3087 0.0823 0.2704 0.0063 112 N6 2pz -0.1578 -0.0201 0.0681 0.0643 0.0954 -0.1715 -0.0640 -0.0352 -0.1715 0.0196 113 N6 2pz -0.5073 0.0001 -0.0130 0.0288 0.1919 -0.3484 0.2259 -0.0429 -0.4378 -0.1219 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0020 -0.0007 -0.0040 0.0032 0.0047 -0.0011 -0.0113 -0.0016 -0.0047 0.0112 2 FE1 1s -0.0052 0.0042 0.0148 -0.0145 0.0456 -0.0205 0.0504 -0.0171 0.0173 -0.0243 3 FE1 1s 0.0145 -0.0102 -0.0125 0.0243 -0.1032 0.0493 -0.1243 0.0425 -0.0454 0.0570 4 FE1 1s 0.1778 -0.0236 -1.6351 0.7675 0.9505 -0.3918 0.3370 -0.4509 0.1720 -1.7409 5 FE1 1s -0.4726 -0.2806 -1.9923 1.1944 -1.4412 0.3471 -0.5183 -0.3995 -0.5980 -3.0033 6 FE1 1s -0.3395 0.1243 0.5758 -0.3174 -0.4425 0.0140 0.4062 -0.0241 0.0412 0.2990 7 FE1 2px 0.0213 -0.0207 0.0042 -0.0061 -0.0018 -0.0329 0.0045 -0.0236 -0.0484 0.0023 8 FE1 2px 0.0004 -0.0070 -0.0012 -0.0018 0.0008 0.0022 0.0005 -0.0023 -0.0147 0.0021 9 FE1 2px 0.0260 -0.0014 0.0114 -0.0070 -0.0060 -0.0593 -0.0016 -0.0359 -0.0303 -0.0034 10 FE1 2px -0.2631 -0.2598 -0.3147 -0.2056 0.1274 0.6075 0.0951 0.4296 0.0381 0.0672 11 FE1 2px -0.8029 0.5152 0.1305 0.2581 -0.1182 0.1080 -0.1546 -0.3788 0.2378 -0.1270 12 FE1 2pz 0.0108 -0.0100 -0.0373 0.0246 0.0217 -0.0056 -0.0336 -0.0222 -0.0009 -0.0266 13 FE1 2pz -0.0005 0.0074 0.0056 0.0002 -0.0074 0.0029 -0.0154 -0.0054 -0.0023 -0.0074 14 FE1 2pz 0.0056 -0.0281 -0.0557 0.0240 0.0484 -0.0133 0.0102 -0.0109 0.0063 -0.0096 15 FE1 2pz 0.2092 0.2447 0.8578 -0.3026 -0.6562 0.1082 -0.1248 0.0508 -0.0280 0.0197 16 FE1 2pz 0.6841 -0.0911 -1.0425 0.6048 0.4960 -0.0609 -0.5637 0.0766 -0.0271 0.1271 17 FE1 3d0 -0.0077 0.0056 0.0041 -0.0003 -0.0011 0.0057 -0.0040 0.0032 0.0005 0.0002 18 FE1 3d0 0.0388 -0.0201 -0.0417 0.0105 -0.0032 -0.0357 0.0405 -0.0233 0.0029 0.0152 19 FE1 3d0 -0.3568 -0.1999 0.5672 -0.0874 0.2832 0.6299 -1.7743 0.4530 -0.2864 -0.0457 20 FE1 3d1+ -0.0161 0.0110 -0.0037 -0.0076 -0.0013 -0.0087 -0.0050 0.0013 -0.0006 -0.0008 21 FE1 3d1+ 0.1119 -0.0899 0.0273 0.0491 0.0083 0.0241 0.0668 -0.0518 -0.0009 0.0118 22 FE1 3d1+ -0.2360 0.2204 -0.0242 -0.3210 -0.0371 -0.7348 0.1556 0.9914 -0.7811 -0.0776 23 FE1 3d2+ 0.0188 -0.0052 0.0052 0.0022 -0.0002 -0.0019 0.0075 -0.0028 -0.0095 0.0011 24 FE1 3d2+ -0.1189 0.0464 -0.0348 -0.0231 -0.0008 0.0280 -0.0825 0.0053 0.0817 -0.0095 25 FE1 3d2+ -0.0669 -0.2087 -0.0104 0.1690 0.0595 0.5837 0.5160 1.6279 -0.2283 -0.0355 26 FE1 4f0 0.0018 -0.0012 -0.0120 0.0043 0.0079 -0.0050 0.0067 -0.0035 0.0002 -0.0073 27 FE1 4f1+ -0.0073 -0.0169 -0.0039 -0.0034 0.0020 0.0088 0.0014 0.0076 -0.0048 -0.0001 28 FE1 4f2+ 0.0044 0.0039 0.0029 -0.0024 -0.0021 -0.0172 -0.0053 -0.0063 -0.0055 -0.0014 29 FE1 4f3+ -0.0043 -0.0014 -0.0030 -0.0011 0.0038 -0.0012 0.0035 0.0012 0.0000 0.0045 30 FE2 1s 0.0010 0.0005 -0.0068 0.0039 0.0108 -0.0022 0.0029 -0.0002 0.0032 0.0156 31 FE2 1s -0.0014 -0.0026 -0.0213 0.0062 -0.0380 0.0057 0.0045 -0.0080 0.0003 -0.0698 32 FE2 1s -0.0025 0.0033 0.0519 -0.0174 0.0705 -0.0083 -0.0102 0.0173 0.0005 0.1513 33 FE2 1s 0.1886 0.0879 -0.9251 0.3530 -0.1433 -0.3766 0.9833 -0.4094 0.1236 -1.2849 34 FE2 1s 0.5792 0.2115 1.2517 -0.6070 2.2794 -0.2167 -0.3135 0.4797 0.3680 2.0405 35 FE2 1s 0.2129 -0.0352 -0.0574 0.0045 0.2718 0.0082 -0.2292 0.0873 0.0224 0.2162 36 FE2 2px 0.0205 -0.0057 0.0055 -0.0057 -0.0023 -0.0150 -0.0054 -0.0053 0.0390 -0.0032 37 FE2 2px -0.0136 -0.0009 0.0012 0.0041 -0.0005 -0.0047 -0.0010 0.0017 0.0045 -0.0013 38 FE2 2px 0.0523 -0.0038 -0.0007 -0.0219 -0.0005 -0.0004 -0.0036 -0.0096 0.0379 0.0002 39 FE2 2px -0.1439 -0.1124 0.0318 0.0421 -0.0170 -0.3346 -0.0939 0.0571 -0.4260 -0.0162 40 FE2 2px 0.4030 -0.1850 -0.2200 -0.6228 0.0204 -0.0467 -0.1658 0.1574 0.5937 0.0067 41 FE2 2pz -0.0114 0.0047 0.0305 -0.0171 -0.0240 -0.0005 0.0340 -0.0063 0.0066 0.0087 42 FE2 2pz 0.0072 -0.0024 -0.0138 0.0048 -0.0019 -0.0008 0.0014 0.0000 -0.0004 0.0077 43 FE2 2pz -0.0280 0.0093 0.0652 -0.0297 -0.0250 0.0007 0.0351 -0.0086 0.0088 -0.0098 44 FE2 2pz 0.3135 0.0661 -0.3350 0.1645 0.1226 -0.1747 0.2424 -0.0635 -0.0072 -0.3229 45 FE2 2pz 0.0942 0.1791 0.4537 -0.3926 0.4733 -0.0814 0.1095 0.1716 0.2956 0.9607 46 FE2 3d0 0.0073 -0.0052 -0.0029 0.0011 0.0177 -0.0029 -0.0004 -0.0016 0.0005 -0.0116 47 FE2 3d0 -0.0320 0.0292 0.0199 -0.0076 -0.0892 0.0140 -0.0055 0.0088 -0.0026 0.1017 48 FE2 3d0 0.2937 -0.0387 0.1999 0.0072 -0.1380 -0.0184 0.3059 -0.1094 -0.0237 -2.0827 49 FE2 3d1+ -0.0020 -0.0129 0.0072 0.0103 -0.0020 -0.0126 -0.0012 0.0047 0.0034 -0.0018 50 FE2 3d1+ 0.0026 0.0605 -0.0435 -0.0657 0.0119 0.0665 -0.0022 -0.0525 -0.0120 0.0111 51 FE2 3d1+ 0.2301 0.0175 0.1906 -0.0300 -0.0910 -0.9380 -0.0327 0.7569 -0.4635 -0.0942 52 FE2 3d2+ 0.0116 -0.0031 0.0057 0.0132 -0.0007 -0.0053 -0.0015 -0.0028 0.0030 -0.0012 53 FE2 3d2+ -0.0512 0.0186 -0.0328 -0.0879 0.0041 0.0099 0.0016 0.0213 -0.0342 0.0022 54 FE2 3d2+ -0.1973 -0.2490 0.0601 0.5604 0.0094 0.4842 -0.0492 -0.6321 0.7489 0.0959 55 FE2 4f0 0.0015 0.0011 -0.0021 0.0004 -0.0012 0.0014 -0.0013 0.0008 -0.0005 0.0016 56 FE2 4f1+ -0.0100 -0.0098 0.0004 0.0010 -0.0015 -0.0036 -0.0053 -0.0043 0.0095 -0.0002 57 FE2 4f2+ 0.0113 0.0112 0.0025 0.0026 -0.0014 -0.0113 -0.0004 0.0047 0.0009 -0.0011 58 FE2 4f3+ -0.0013 -0.0001 0.0136 -0.0055 -0.0044 0.0016 0.0036 0.0001 0.0002 -0.0078 59 H1 1s 0.1248 -0.3614 -0.1680 -0.0065 0.0888 -0.1518 -0.0736 -0.0749 -0.1882 -0.2028 60 H1 1s -0.6704 1.6051 0.9737 0.1155 -0.5325 0.8250 0.3800 0.3254 1.0580 1.4305 61 H23 1s -0.1231 0.3996 -0.3670 0.2583 0.1797 0.0555 0.1649 -0.0166 0.1931 -0.4219 62 H23 1s 0.5167 -1.5815 1.8213 -1.4513 -1.0007 -0.3298 -0.9680 0.2291 -1.1210 2.9759 63 O1 1s 0.1108 0.0078 0.0283 -0.1072 -0.0097 -0.1621 -0.1436 -0.1420 -0.0962 -0.1731 64 O1 1s 0.3701 -0.1915 -0.0480 -0.3275 0.0128 -0.6170 -0.5098 -0.5476 -0.4951 -0.5720 65 O1 2px 0.0056 -0.0146 0.0230 0.0098 -0.0119 0.0037 0.0017 0.0027 0.0026 0.0146 66 O1 2px -0.0510 -0.0471 -0.2125 -0.0558 0.1417 -0.0467 -0.0635 -0.0139 -0.0468 -0.2251 67 O1 2px 0.9665 -1.7373 -1.0389 -0.0594 0.5571 -1.0089 -0.5450 -0.4584 -1.5454 -1.7135 68 O1 2pz 0.0003 -0.0137 0.0152 -0.0296 0.0035 0.0041 0.0011 0.0166 0.0181 -0.0036 69 O1 2pz 0.0196 0.0456 -0.0255 0.1678 -0.0424 -0.0500 -0.0711 -0.1521 -0.1603 0.0178 70 O1 2pz 0.2008 -0.3256 0.6871 -0.4922 0.3682 -0.0273 -0.4912 -0.0681 1.0633 0.8923 71 O1 3d0 0.0231 -0.0054 0.0094 -0.0105 0.0001 -0.0221 -0.0013 -0.0247 0.0032 -0.0074 72 O1 3d1+ -0.0360 0.0116 -0.0137 0.0109 0.0001 0.0180 -0.0045 -0.0090 0.0009 -0.0062 73 O1 3d2+ 0.0159 0.0023 0.0255 0.0002 -0.0159 0.0065 0.0125 -0.0028 -0.0018 0.0193 74 O23 1s -0.0529 -0.0533 0.0736 0.1520 0.0092 0.2682 -0.1431 0.1690 0.0495 -0.3381 75 O23 1s -0.2487 0.1078 -0.1029 0.6318 0.1305 0.8604 -0.3040 0.6017 0.3279 -1.1298 76 O23 2px -0.0020 0.0294 -0.0079 0.0353 0.0089 0.0019 0.0021 -0.0075 -0.0031 -0.0156 77 O23 2px -0.0599 -0.1647 0.0918 -0.2304 -0.1267 0.0136 -0.0760 0.1505 -0.0195 0.2207 78 O23 2px 0.6469 -0.9187 1.1073 -0.1612 -0.3863 0.1434 0.1672 0.4507 -1.1252 1.9680 79 O23 2py 0.0022 -0.0478 -0.0134 0.0032 0.0171 -0.0044 0.0263 0.0013 0.0130 -0.0222 80 O23 2py -0.0012 0.1379 0.1995 -0.1219 -0.2196 0.0357 -0.2168 -0.0056 -0.1034 0.3871 81 O23 2py 0.2913 -1.1923 1.6379 -1.8051 -0.8740 -0.8396 -0.7453 -0.1886 -0.9994 3.1407 82 O23 2pz -0.0237 0.0290 0.0551 -0.0077 0.0049 -0.0124 0.0349 -0.0147 -0.0201 0.0006 83 O23 2pz 0.0738 -0.1189 -0.2692 0.0090 -0.0508 0.1540 -0.3024 0.1989 0.1114 0.0047 84 O23 2pz -0.9340 0.5228 1.6893 -0.7552 0.7779 0.1244 0.3173 0.5008 -0.9045 1.7114 85 O23 3d2- -0.0213 -0.0073 0.0314 -0.0279 -0.0302 -0.0031 0.0070 0.0103 -0.0084 0.0334 86 O23 3d1- -0.0503 -0.0023 0.0126 -0.0049 0.0034 0.0250 -0.0181 -0.0155 0.0134 0.0087 87 O23 3d0 -0.0341 0.0015 0.0064 -0.0036 0.0061 0.0127 0.0331 0.0153 0.0036 -0.0111 88 O23 3d1+ 0.0325 0.0257 0.0208 -0.0060 0.0016 -0.0179 0.0300 0.0167 -0.0303 0.0049 89 O23 3d2+ 0.0113 -0.0153 -0.0164 0.0206 0.0181 -0.0087 0.0068 -0.0083 -0.0174 -0.0161 90 N12 1s 0.6812 -0.7581 0.0004 0.1570 0.0466 0.3934 0.5948 -0.0105 0.1768 -0.0657 91 N12 2px -0.0518 -0.0238 -0.1177 0.0097 0.0269 0.0309 0.1330 0.4985 0.1606 0.0067 92 N12 2px 0.1431 0.1368 0.4079 0.0260 -0.0353 0.0816 -0.3715 -1.4926 -0.3077 0.0329 93 N12 2py 0.2205 0.0711 0.0253 0.0700 -0.0003 -0.1064 0.2967 -0.4703 0.0844 0.0522 94 N12 2py -0.2868 -0.3538 0.2055 -0.2898 0.0172 0.4091 -0.7021 1.5436 -0.2888 -0.0959 95 N12 2pz -0.0258 -0.2967 0.0349 -0.0391 -0.0434 0.2222 -0.3683 0.2467 -0.1647 -0.1121 96 N12 2pz 0.2203 0.4161 0.0775 -0.0764 0.0787 -0.5055 1.5815 -0.7566 0.6142 0.4709 97 N3 1s -0.4191 -0.0740 -0.2369 -0.3144 0.0047 -0.5726 0.1519 0.0290 -0.1031 -0.0420 98 N3 2px 0.1337 0.1889 0.1064 0.1074 -0.0373 0.0405 -0.3298 -0.1074 0.0669 -0.0310 99 N3 2px -0.1078 -0.3556 -0.4024 -0.1565 0.1006 -0.0900 0.8906 0.3797 -0.1838 0.0608 100 N3 2pz 0.0185 0.0380 -0.0104 0.0149 -0.0208 -0.0693 -0.1588 -0.0532 0.0007 -0.0219 101 N3 2pz -0.2142 0.0924 0.1010 -0.2321 0.0016 -0.2370 0.7438 0.1477 -0.0366 0.1119 102 N45 1s 0.0113 -0.2052 -0.1974 0.7339 -1.0552 -0.3865 -0.0035 0.1430 0.0262 -0.0413 103 N45 2px -0.4997 -0.2721 -0.1273 0.2658 0.0049 0.3655 0.0493 -0.2362 -0.2613 0.1730 104 N45 2px 0.7848 0.4314 0.2281 -0.4104 -0.1202 -0.9568 -0.0246 0.7657 0.2151 -0.6539 105 N45 2py 0.3933 0.2180 -0.1619 0.1028 -0.0776 -0.2589 -0.0216 0.2099 -0.1590 0.1747 106 N45 2py -0.5640 -0.4020 0.2203 0.1346 -0.0052 0.5879 0.1019 -0.6979 0.4664 -0.7817 107 N45 2pz 0.1825 0.1554 -0.3111 0.1302 0.3510 0.0115 -0.0129 0.0538 -0.3666 0.3757 108 N45 2pz -0.1288 -0.2632 0.6574 -0.3201 -0.3937 0.1689 0.0582 -0.2494 0.8141 -1.4092 109 N6 1s 0.0705 0.1989 -0.5264 -0.5154 -0.4190 0.4440 0.0221 -0.1606 -0.1238 -0.0410 110 N6 2px 0.0253 0.0687 0.1917 0.0875 0.0426 -0.0245 0.1012 0.0497 -0.2452 -0.0998 111 N6 2px -0.0995 -0.1162 -0.1819 0.0527 -0.0025 -0.0005 -0.2090 -0.1170 0.4630 0.4718 112 N6 2pz -0.0967 -0.1781 -0.1675 0.0544 0.1367 -0.0733 -0.1574 -0.0389 0.3809 0.1827 113 N6 2pz 0.1781 0.2303 0.4577 -0.0288 -0.1663 -0.0727 0.3103 0.1991 -0.9047 -0.7265 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0042 0.0404 0.0198 0.0006 -0.0044 0.0021 0.0050 0.0012 -0.1303 0.3253 2 FE1 1s -0.0017 -0.0490 -0.0026 -0.0007 -0.0313 0.0154 0.0018 0.0170 -0.1104 0.3278 3 FE1 1s -0.0029 0.1814 0.0413 0.0034 0.0487 -0.0258 0.0036 -0.0300 0.0435 -0.1883 4 FE1 1s 0.0688 -1.1439 -0.3106 -0.0646 -0.1388 0.0977 -0.0218 0.0165 -0.0213 -0.1916 5 FE1 1s 0.0992 0.0211 -1.5662 -0.0254 0.5833 0.3171 -0.0709 -0.8611 -8.4360 -1.9814 6 FE1 1s 0.1313 -0.6768 -0.3887 0.1201 -0.1485 0.0996 -0.0644 -0.1234 0.1953 0.7634 7 FE1 2px 0.0382 0.0220 0.0990 -0.2321 0.4185 0.8873 -0.7293 0.0152 0.0475 0.0076 8 FE1 2px 0.0023 0.0071 0.0604 -0.1463 0.2896 0.6155 -0.5141 0.0107 0.0350 0.0061 9 FE1 2px 0.0497 0.0128 -0.0268 0.0578 -0.1744 -0.3712 0.3295 -0.0069 -0.0225 -0.0049 10 FE1 2px -0.6101 0.1169 -0.7816 0.4300 0.0531 0.1143 -0.5063 -0.0120 0.0895 0.0134 11 FE1 2px 0.4980 -1.0310 2.4267 2.5550 0.0217 -0.0493 -0.7407 0.1352 -0.3389 0.0787 12 FE1 2pz -0.0220 0.0114 0.0187 0.0114 1.0802 -0.4941 0.0229 -0.3230 0.1843 0.0635 13 FE1 2pz -0.0112 0.0148 0.0134 0.0073 0.7441 -0.3414 0.0159 -0.2291 0.1373 0.0483 14 FE1 2pz 0.0084 -0.0333 -0.0135 -0.0039 -0.4483 0.2074 -0.0101 0.1459 -0.0995 -0.0334 15 FE1 2pz -0.4686 0.7795 0.2194 0.0207 0.5791 -0.2787 0.0227 -0.0182 0.1724 -0.0230 16 FE1 2pz -0.6022 2.6411 1.5191 0.1508 -0.2227 -0.1598 0.0625 0.3786 2.4280 0.2313 17 FE1 3d0 0.0037 -0.0067 -0.0047 -0.0010 0.0026 -0.0009 0.0000 0.0000 0.0008 -0.0037 18 FE1 3d0 -0.0326 0.0524 0.0295 0.0084 -0.0201 0.0073 -0.0023 -0.0367 -0.0232 0.0293 19 FE1 3d0 0.8854 -0.9608 -0.4026 -0.2077 -0.3819 0.1802 0.0314 0.2186 0.5971 -0.0370 20 FE1 3d1+ -0.0037 -0.0036 0.0030 0.0038 -0.0029 -0.0052 0.0007 0.0003 0.0007 0.0002 21 FE1 3d1+ 0.0880 0.0534 -0.0109 -0.0570 0.0303 0.0522 -0.0010 -0.0028 -0.0107 -0.0033 22 FE1 3d1+ 0.4648 0.1860 -0.0486 -0.1717 0.0026 -0.0434 0.1961 -0.0093 0.0395 -0.0216 23 FE1 3d2+ 0.0040 0.0028 -0.0004 -0.0039 0.0017 0.0026 -0.0013 -0.0001 -0.0007 -0.0002 24 FE1 3d2+ -0.0762 -0.0395 -0.0047 0.0320 -0.0236 -0.0365 0.0103 0.0010 0.0090 0.0028 25 FE1 3d2+ -0.0147 -0.2845 0.6292 0.8313 0.0973 0.0236 -0.3614 0.0334 -0.1588 -0.0051 26 FE1 4f0 0.0011 -0.0030 0.0008 0.0008 0.0067 -0.0033 0.0004 0.0049 0.0021 -0.0027 27 FE1 4f1+ 0.0071 0.0051 -0.0044 -0.0002 -0.0006 -0.0019 0.0004 -0.0001 -0.0007 -0.0004 28 FE1 4f2+ 0.0037 0.0006 0.0011 -0.0015 0.0011 0.0034 0.0005 0.0001 0.0008 0.0000 29 FE1 4f3+ 0.0047 -0.0046 0.0003 0.0006 -0.0005 0.0001 0.0000 0.0021 0.0010 -0.0001 30 FE2 1s -0.0040 0.0215 0.0183 0.0191 -0.0136 0.0005 -0.0066 0.0036 0.1327 -0.9292 31 FE2 1s 0.0004 -0.0087 -0.0037 0.0062 0.0100 -0.0064 -0.0024 0.0316 0.1072 -0.9362 32 FE2 1s -0.0005 0.0351 0.0263 0.0098 -0.0448 0.0170 -0.0034 -0.0516 -0.0369 0.5636 33 FE2 1s -0.3696 -0.0326 -0.1077 0.0193 0.3975 -0.1227 -0.0081 -0.1746 -0.8677 -0.5010 34 FE2 1s -0.0821 0.9507 1.8309 0.1157 -0.5687 -0.3122 0.0778 1.1861 8.0404 0.2052 35 FE2 1s -0.0619 0.3305 0.2881 -0.1832 0.0418 -0.0712 0.0763 0.0852 0.1105 0.9279 36 FE2 2px 0.0093 -0.0025 0.0063 0.2656 0.2826 0.7118 0.9462 -0.0475 0.0351 -0.0002 37 FE2 2px -0.0016 -0.0042 0.0102 0.1571 0.1909 0.4836 0.6566 -0.0330 0.0269 -0.0005 38 FE2 2px 0.0174 0.0079 -0.0186 -0.0448 -0.1065 -0.2750 -0.4030 0.0202 -0.0207 0.0013 39 FE2 2px -0.2224 0.1230 -0.4451 -0.1761 0.0191 0.1324 0.4318 -0.0380 0.1242 -0.0097 40 FE2 2px -0.1617 -0.2303 1.1537 -2.8877 -0.0300 -0.1027 0.9785 -0.0171 -0.1461 -0.0818 41 FE2 2pz -0.0076 -0.0313 -0.0448 -0.0072 0.2920 -0.1132 0.0566 1.2027 0.1007 -0.0167 42 FE2 2pz 0.0024 -0.0228 -0.0276 -0.0049 0.1975 -0.0769 0.0396 0.8433 0.0817 -0.0181 43 FE2 2pz -0.0158 0.0195 0.0122 0.0039 -0.1175 0.0469 -0.0253 -0.5329 -0.0771 0.0248 44 FE2 2pz -0.2627 0.3715 0.1663 0.0508 0.4143 -0.1936 0.0299 0.5408 0.0999 -0.0651 45 FE2 2pz 0.2487 -0.6456 0.4951 -0.1309 -0.3832 -0.1012 0.0448 0.1653 4.1945 0.4816 46 FE2 3d0 -0.0019 -0.0006 0.0014 -0.0007 -0.0005 0.0002 0.0000 -0.0043 -0.0028 0.0054 47 FE2 3d0 0.0096 0.0016 -0.0062 0.0036 0.0245 -0.0110 0.0003 0.0060 0.0138 -0.0151 48 FE2 3d0 -0.6345 1.1823 0.3467 0.0417 0.2684 -0.1308 0.0192 0.1537 -0.2540 -0.3277 49 FE2 3d1+ 0.0007 0.0007 0.0014 -0.0013 0.0015 0.0027 -0.0012 0.0000 -0.0004 -0.0006 50 FE2 3d1+ -0.0149 0.0040 -0.0310 0.0026 -0.0109 -0.0182 0.0041 -0.0004 0.0040 0.0032 51 FE2 3d1+ 0.3351 -0.1122 0.5349 -0.6541 -0.0070 -0.0394 0.4391 -0.0048 -0.0112 -0.0319 52 FE2 3d2+ -0.0034 0.0006 -0.0005 0.0027 0.0005 0.0008 -0.0007 0.0001 -0.0014 -0.0003 53 FE2 3d2+ 0.0263 -0.0012 0.0003 -0.0065 -0.0046 -0.0094 0.0020 -0.0002 0.0074 0.0010 54 FE2 3d2+ -0.4986 -0.0378 0.0909 -0.7999 0.0072 0.0600 0.2597 -0.0135 -0.0437 -0.0100 55 FE2 4f0 -0.0004 0.0027 0.0006 -0.0003 0.0036 -0.0018 0.0003 -0.0001 0.0025 -0.0013 56 FE2 4f1+ 0.0007 0.0024 -0.0054 0.0015 -0.0006 -0.0006 0.0021 -0.0002 0.0006 0.0001 57 FE2 4f2+ 0.0037 0.0007 -0.0038 0.0067 -0.0003 -0.0001 -0.0002 0.0000 0.0009 0.0001 58 FE2 4f3+ -0.0050 0.0082 0.0023 0.0002 0.0011 -0.0005 0.0002 0.0026 -0.0031 0.0002 59 H1 1s -0.1374 -0.1367 -0.1028 0.0625 0.0020 0.0199 -0.0208 -0.0079 0.0037 -0.0226 60 H1 1s 1.0802 0.6157 1.2415 -0.4137 0.0664 0.0323 0.1392 -0.0070 -0.0652 0.2121 61 H23 1s 0.2298 -0.1496 -0.0032 -0.0846 -0.0061 -0.0094 0.0201 -0.0111 -0.0262 -0.0483 62 H23 1s -1.4048 0.9781 -0.6171 0.5676 -0.0943 -0.0924 -0.1398 -0.0954 0.3978 0.4630 63 O1 1s 0.0378 0.1260 -0.1568 -0.0111 -0.0307 0.0153 -0.0190 -0.0257 0.0160 0.0369 64 O1 1s 0.1287 0.2963 -0.6086 -0.0346 -0.0799 -0.0306 0.0153 -0.0859 0.1067 0.0547 65 O1 2px 0.0173 0.0201 0.0139 -0.0007 0.0052 0.0305 -0.0101 -0.0062 -0.0088 0.0021 66 O1 2px -0.2200 -0.2312 -0.1829 0.0703 -0.0546 -0.1153 0.0226 0.0737 0.0567 -0.0246 67 O1 2px -1.2528 0.3152 -2.9717 0.3405 -0.0692 0.0534 -0.1676 -0.0107 0.2034 -0.4288 68 O1 2pz 0.0001 0.0050 -0.0186 0.0153 0.0000 -0.0094 -0.0054 -0.0024 -0.0011 0.0028 69 O1 2pz 0.1136 0.0294 0.0991 -0.0860 0.0032 0.0468 0.0729 0.0361 0.0209 -0.0276 70 O1 2pz -0.4838 -1.0249 -0.3798 -1.4606 -0.1894 0.0712 0.5665 0.0888 0.8086 0.1271 71 O1 3d0 -0.0062 -0.0160 -0.0004 0.0115 -0.0063 -0.0022 -0.0073 0.0001 -0.0043 0.0042 72 O1 3d1+ 0.0024 0.0016 -0.0115 0.0294 -0.0047 -0.0287 0.0003 -0.0129 -0.0031 0.0038 73 O1 3d2+ 0.0036 0.0161 0.0009 -0.0045 -0.0009 0.0223 -0.0164 -0.0030 -0.0056 0.0053 74 O23 1s -0.0964 0.0121 0.1725 -0.0149 -0.0454 0.0202 0.0203 -0.0421 -0.0475 0.0686 75 O23 1s -0.1103 -0.1522 0.5727 -0.0592 -0.0102 0.0751 -0.0039 -0.1277 -0.0905 0.0935 76 O23 2px -0.0072 -0.0071 -0.0202 -0.0114 0.0129 0.0091 0.0036 0.0059 0.0099 -0.0030 77 O23 2px -0.0342 0.0981 0.1774 0.1305 -0.0370 -0.0705 -0.0178 -0.0709 -0.0473 0.0313 78 O23 2px -1.4458 0.9888 -2.8205 0.3553 -0.0366 0.0533 -0.2657 -0.1729 0.6107 0.4433 79 O23 2py 0.0376 -0.0281 0.0118 0.0020 0.0290 0.0169 -0.0125 0.0113 0.0072 -0.0042 80 O23 2py -0.3776 0.2763 -0.1238 0.0513 -0.0867 -0.0881 0.0294 -0.1370 0.0022 0.0546 81 O23 2py -0.7889 0.6631 -1.3664 0.3386 -0.1075 -0.0438 -0.0573 -0.1896 0.7387 0.7814 82 O23 2pz 0.0059 -0.0117 0.0229 -0.0116 0.0084 0.0047 0.0052 -0.0048 0.0008 0.0061 83 O23 2pz -0.0723 0.0720 -0.0994 0.0605 -0.0361 -0.0308 -0.0623 0.0758 0.0284 -0.0553 84 O23 2pz 1.6264 -1.9113 -0.2800 1.2909 -0.2876 0.0742 -0.5740 0.2864 1.5894 0.3517 85 O23 3d2- -0.0078 0.0275 -0.0141 0.0072 -0.0251 -0.0102 0.0114 -0.0060 -0.0096 0.0095 86 O23 3d1- -0.0079 -0.0031 -0.0149 0.0208 -0.0244 -0.0166 -0.0041 0.0238 0.0079 -0.0042 87 O23 3d0 0.0069 -0.0139 -0.0100 -0.0127 -0.0049 0.0083 0.0064 -0.0019 -0.0063 0.0070 88 O23 3d1+ 0.0176 -0.0025 0.0042 0.0194 -0.0122 -0.0091 0.0109 0.0130 0.0033 -0.0035 89 O23 3d2+ 0.0098 0.0112 -0.0384 0.0001 0.0138 0.0016 -0.0113 0.0026 0.0058 -0.0060 90 N12 1s 0.0866 -0.0939 0.1182 0.1357 -0.0753 0.0091 -0.0439 0.0179 0.1369 0.0721 91 N12 2px -0.5175 -0.1912 0.1017 0.1453 0.0185 0.0223 -0.0508 -0.0032 -0.0046 0.0172 92 N12 2px 1.3209 0.5263 -0.6947 -0.6484 -0.0430 -0.0613 0.2065 0.0107 0.1262 -0.0821 93 N12 2py -0.0145 0.0027 -0.0019 -0.0067 0.0023 -0.0092 -0.0068 -0.0116 0.0130 0.0323 94 N12 2py 0.0746 -0.2331 -0.1037 -0.0073 0.0626 0.0409 -0.0285 0.0639 0.0493 -0.1520 95 N12 2pz 0.3754 0.1469 0.0895 0.0179 -0.0134 -0.0036 0.0053 0.0200 0.0954 0.0318 96 N12 2pz -1.1078 -0.5606 -0.5888 -0.1982 0.1693 -0.0027 -0.0316 -0.1443 -0.3744 -0.0823 97 N3 1s -0.0553 0.0904 -0.0443 -0.1070 -0.0410 0.0193 0.0391 0.0053 0.0920 0.0328 98 N3 2px -0.2485 -0.1464 -0.0004 0.0246 -0.0227 0.0320 -0.0275 0.0112 0.0315 -0.0081 99 N3 2px 0.4542 0.5349 -0.1500 -0.1553 0.0381 -0.0303 0.0507 -0.0566 -0.0942 0.0488 100 N3 2pz -0.1540 0.0288 -0.0286 -0.0438 -0.0203 0.0078 0.0105 0.0057 0.0625 0.0183 101 N3 2pz 0.4004 -0.3406 0.2828 0.3009 0.1040 -0.0623 -0.0376 -0.0443 -0.2597 -0.0449 102 N45 1s 0.1068 -0.1796 -0.0087 -0.2021 0.0340 -0.0234 0.0597 0.0272 -0.1825 0.0651 103 N45 2px -0.1945 -0.1577 0.0992 -0.2574 -0.0050 0.0131 0.0892 -0.0090 -0.0072 0.0198 104 N45 2px 0.4919 0.5001 -0.3455 0.9347 0.0118 -0.0570 -0.3143 -0.0308 0.0254 -0.1485 105 N45 2py 0.1732 -0.1479 -0.0001 0.0289 -0.0039 -0.0047 0.0043 -0.0073 -0.0218 0.0375 106 N45 2py -0.6044 0.5419 -0.1002 -0.0322 0.0293 0.0504 -0.0101 -0.0803 0.0130 -0.2657 107 N45 2pz 0.0797 -0.2614 0.0189 -0.0198 -0.0147 -0.0034 0.0178 0.0114 0.1019 0.0058 108 N45 2pz -0.4916 1.0500 0.1429 -0.1057 0.1367 -0.0439 -0.0329 0.0775 -0.6660 -0.0459 109 N6 1s -0.0334 -0.0437 -0.1292 0.1605 0.0299 0.0193 -0.0478 0.0140 -0.0833 0.0337 110 N6 2px -0.0687 0.0210 0.1305 -0.0879 -0.0006 -0.0071 0.0474 0.0054 0.0120 -0.0238 111 N6 2px 0.1551 -0.1016 -0.5269 0.4002 0.0010 0.0491 -0.1606 0.0358 0.0276 0.1669 112 N6 2pz 0.1090 -0.0586 -0.0943 0.0027 -0.0010 0.0091 -0.0164 0.0058 0.0390 0.0061 113 N6 2pz -0.2545 0.4078 0.2073 0.1906 0.0640 -0.0219 0.0387 0.0369 -0.2782 -0.0275 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.6406 -0.3736 0.0109 2 FE1 1s -1.6790 -0.4041 0.0173 3 FE1 1s 1.0588 0.2880 -0.0219 4 FE1 1s -1.2139 -0.5130 0.0518 5 FE1 1s 0.4866 0.4711 -7.8810 6 FE1 1s -0.0920 0.5781 -4.8669 7 FE1 2px -0.0031 0.0014 0.0033 8 FE1 2px -0.0025 0.0010 0.0028 9 FE1 2px 0.0021 -0.0005 -0.0028 10 FE1 2px -0.0094 -0.0106 0.0606 11 FE1 2px 0.0295 0.0440 0.0517 12 FE1 2pz -0.0040 0.0389 -0.0122 13 FE1 2pz 0.0066 0.0363 -0.0099 14 FE1 2pz -0.0296 -0.0444 0.0066 15 FE1 2pz 0.4186 0.3147 0.1077 16 FE1 2pz 0.0768 -0.3187 3.8757 17 FE1 3d0 0.0037 0.0040 -0.0003 18 FE1 3d0 -0.0025 -0.0220 -0.0028 19 FE1 3d0 -0.2246 -0.2356 0.1258 20 FE1 3d1+ -0.0001 0.0002 -0.0001 21 FE1 3d1+ 0.0011 -0.0016 0.0015 22 FE1 3d1+ -0.0001 -0.0112 -0.0191 23 FE1 3d2+ 0.0000 0.0000 -0.0010 24 FE1 3d2+ -0.0005 0.0012 0.0044 25 FE1 3d2+ 0.0038 -0.0047 -0.0177 26 FE1 4f0 -0.0045 0.0019 0.0009 27 FE1 4f1+ 0.0002 -0.0002 0.0006 28 FE1 4f2+ 0.0000 0.0001 -0.0004 29 FE1 4f3+ -0.0061 -0.0022 0.0008 30 FE2 1s -0.4926 1.3489 0.0214 31 FE2 1s -0.4851 1.3839 0.0158 32 FE2 1s 0.2678 -0.8539 0.0022 33 FE2 1s -0.0071 0.7564 -0.6073 34 FE2 1s -0.1087 -1.8814 7.6648 35 FE2 1s 0.1160 0.5846 5.0062 36 FE2 2px 0.0002 0.0000 0.0027 37 FE2 2px 0.0001 -0.0002 0.0023 38 FE2 2px 0.0000 0.0005 -0.0018 39 FE2 2px -0.0058 -0.0094 0.0162 40 FE2 2px 0.0056 -0.0037 -0.1698 41 FE2 2pz -0.0140 -0.0116 0.0149 42 FE2 2pz -0.0171 -0.0012 0.0163 43 FE2 2pz 0.0206 -0.0184 -0.0251 44 FE2 2pz 0.1953 0.2475 0.1495 45 FE2 2pz -0.1382 -0.4152 4.8164 46 FE2 3d0 -0.0064 -0.0087 0.0042 47 FE2 3d0 0.0522 0.0508 -0.0246 48 FE2 3d0 0.0426 0.0686 0.0177 49 FE2 3d1+ 0.0000 -0.0003 -0.0006 50 FE2 3d1+ 0.0000 0.0016 0.0022 51 FE2 3d1+ 0.0019 -0.0092 -0.0401 52 FE2 3d2+ 0.0001 0.0000 -0.0005 53 FE2 3d2+ -0.0006 -0.0003 0.0022 54 FE2 3d2+ 0.0013 0.0079 -0.0382 55 FE2 4f0 0.0038 0.0021 0.0010 56 FE2 4f1+ 0.0000 0.0000 0.0003 57 FE2 4f2+ -0.0001 -0.0001 0.0005 58 FE2 4f3+ -0.0002 0.0014 -0.0017 59 H1 1s -0.0005 -0.0106 -0.0164 60 H1 1s 0.1257 0.0814 0.0802 61 H23 1s 0.0014 -0.0199 -0.0420 62 H23 1s 0.2124 0.1366 0.2941 63 O1 1s 0.0278 -0.0029 -0.0018 64 O1 1s 0.1157 0.0108 -0.0096 65 O1 2px 0.0062 -0.0090 -0.0034 66 O1 2px -0.1186 0.0160 0.0189 67 O1 2px -0.2049 -0.2177 -0.0744 68 O1 2pz 0.0032 -0.0086 -0.0004 69 O1 2pz 0.0171 0.0541 0.0006 70 O1 2pz -0.0747 -0.1838 0.4363 71 O1 3d0 -0.0047 -0.0076 -0.0021 72 O1 3d1+ 0.0029 -0.0103 -0.0033 73 O1 3d2+ 0.0002 -0.0012 -0.0018 74 O23 1s 0.0579 -0.0044 -0.0145 75 O23 1s 0.2404 0.0262 -0.0629 76 O23 2px -0.0061 0.0089 0.0016 77 O23 2px 0.1170 -0.0156 -0.0051 78 O23 2px 0.1420 0.1598 0.2310 79 O23 2py -0.0107 0.0156 0.0039 80 O23 2py 0.1986 -0.0286 -0.0065 81 O23 2py 0.2825 0.3123 0.3890 82 O23 2pz 0.0063 -0.0170 0.0004 83 O23 2pz 0.0317 0.1067 -0.0040 84 O23 2pz -0.1348 -0.3637 1.0780 85 O23 3d2- 0.0003 -0.0014 -0.0049 86 O23 3d1- -0.0049 0.0186 0.0096 87 O23 3d0 -0.0094 -0.0158 -0.0044 88 O23 3d1+ -0.0032 0.0096 0.0055 89 O23 3d2+ -0.0001 0.0008 0.0013 90 N12 1s -0.0059 0.0310 -0.0012 91 N12 2px -0.0048 0.0078 -0.0068 92 N12 2px -0.0452 -0.0665 0.0612 93 N12 2py -0.0056 0.0188 -0.0131 94 N12 2py -0.0830 -0.1268 0.0683 95 N12 2pz -0.0019 0.0159 0.0040 96 N12 2pz -0.0588 -0.0454 -0.1319 97 N3 1s -0.0014 0.0139 0.0022 98 N3 2px 0.0018 -0.0056 -0.0012 99 N3 2px 0.0543 0.0512 -0.0240 100 N3 2pz -0.0018 0.0074 0.0035 101 N3 2pz -0.0208 -0.0195 -0.0772 102 N45 1s 0.0141 0.0825 -0.0122 103 N45 2px -0.0007 0.0178 0.0083 104 N45 2px -0.0217 -0.0482 -0.0149 105 N45 2py -0.0007 0.0287 0.0221 106 N45 2py -0.0359 -0.0671 -0.0723 107 N45 2pz -0.0029 -0.0170 0.0411 108 N45 2pz 0.0400 0.0423 -0.3449 109 N6 1s 0.0064 0.0391 0.0002 110 N6 2px 0.0009 -0.0172 -0.0163 111 N6 2px 0.0178 0.0410 0.0716 112 N6 2pz -0.0012 -0.0057 0.0189 113 N6 2pz 0.0184 0.0117 -0.1538 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9907 1.9891 1.9878 1.9870 1.9847 1.9738 1.9713 1.9706 1.9643 1.0266 1 FE1 2py 0.0679 0.0173 -0.0139 0.0831 0.0010 -0.0121 0.0013 0.0200 -0.0053 -0.0001 2 FE1 2py 0.4452 0.1140 -0.0920 0.5528 0.0071 -0.0830 0.0093 0.1379 -0.0370 -0.0009 3 FE1 2py 0.2332 0.0605 -0.0223 0.3147 -0.0006 -0.0332 0.0047 0.0669 -0.0114 -0.0010 4 FE1 2py 0.0274 -0.0216 0.0012 -0.0069 0.0493 0.0025 -0.0061 -0.0504 0.0559 -0.0234 5 FE1 2py 0.1366 0.0471 -0.1812 -0.1806 -0.0422 -0.0270 0.0013 0.0015 -0.0310 0.0145 6 FE1 3d2- -0.0005 0.0020 -0.0364 -0.0089 0.0011 0.0346 0.0040 0.0799 -0.0297 0.4214 7 FE1 3d2- 0.0126 0.0056 -0.0349 -0.0218 -0.0051 0.0277 0.0020 0.0423 -0.0200 0.1377 8 FE1 3d2- 0.0577 0.0032 -0.0923 -0.0812 0.0397 -0.0620 0.0019 0.0160 0.0043 0.0012 9 FE1 3d1- 0.0021 0.0077 -0.0437 -0.0209 -0.0020 -0.0394 0.0035 0.0618 0.0100 -0.4473 10 FE1 3d1- 0.0158 0.0110 -0.0437 -0.0317 -0.0077 -0.0258 0.0019 0.0304 0.0025 -0.1476 11 FE1 3d1- 0.1052 0.0388 -0.1371 -0.1429 -0.0487 -0.0146 0.0051 0.0302 -0.0664 0.0358 12 FE1 4f3- 0.0002 0.0001 -0.0003 -0.0004 -0.0001 0.0000 0.0034 -0.0001 0.0000 0.0001 13 FE1 4f2- 0.0018 0.0001 0.0008 -0.0005 -0.0001 -0.0017 -0.0001 -0.0036 -0.0004 0.0001 14 FE1 4f1- -0.0026 -0.0009 0.0007 -0.0029 0.0001 0.0007 0.0000 -0.0009 -0.0023 0.0007 15 FE2 2py 0.0105 -0.0961 -0.0163 0.0095 -0.0554 -0.0043 -0.0001 0.0000 0.0123 0.0007 16 FE2 2py 0.0694 -0.6366 -0.1082 0.0632 -0.3735 -0.0298 -0.0008 0.0003 0.0862 0.0052 17 FE2 2py 0.0349 -0.3197 -0.0479 0.0328 -0.1979 -0.0083 0.0002 0.0003 0.0269 0.0082 18 FE2 2py 0.0371 -0.0389 -0.0327 -0.0400 0.0887 0.0184 -0.0008 0.0256 -0.1484 -0.0005 19 FE2 2py -0.0196 -0.0963 0.0102 0.0429 0.2119 -0.0196 -0.0030 -0.0191 0.0159 -0.0306 20 FE2 3d2- 0.0009 -0.0172 -0.0058 0.0063 0.0488 0.0288 -0.0022 -0.0015 0.0705 0.1627 21 FE2 3d2- -0.0014 -0.0180 -0.0044 0.0076 0.0473 0.0226 -0.0016 -0.0022 0.0460 0.0271 22 FE2 3d2- 0.0474 -0.0089 -0.0657 -0.0561 0.0356 0.0153 -0.0021 0.0103 0.0204 -0.0070 23 FE2 3d1- 0.0026 0.0265 0.0162 -0.0054 -0.0746 0.0381 0.0009 0.0003 -0.1035 -0.6299 24 FE2 3d1- 0.0040 0.0305 0.0145 -0.0074 -0.0771 0.0251 0.0016 0.0038 -0.0637 -0.1316 25 FE2 3d1- 0.0307 0.0767 -0.0265 -0.0540 -0.1703 0.0356 -0.0024 0.0247 -0.0854 0.0678 26 FE2 4f3- 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 0.0009 0.0000 0.0000 0.0001 27 FE2 4f2- -0.0003 0.0009 -0.0001 0.0002 -0.0012 0.0010 0.0000 0.0004 0.0014 -0.0002 28 FE2 4f1- 0.0003 -0.0003 0.0004 -0.0001 0.0004 0.0006 0.0000 -0.0009 -0.0008 0.0008 29 H23 1s -0.0502 0.0105 -0.1391 0.0615 0.0070 0.0630 -0.0140 -0.2998 -0.1234 0.0018 30 H23 1s -0.0672 0.0236 0.0821 0.0952 -0.0917 0.0389 -0.0095 -0.1267 -0.0457 0.0082 31 O1 2py 0.0325 -0.0084 -0.0021 -0.0033 0.0078 0.4627 0.3562 0.0843 0.0463 -0.0360 32 O1 2py 0.0047 -0.0140 0.0273 0.0272 0.0108 0.3887 0.3008 0.0696 0.0465 -0.0439 33 O1 2py -0.0771 0.0183 0.1162 0.0986 -0.0869 0.1055 0.0860 0.0156 0.0168 -0.0068 34 O1 3d2- -0.0007 0.0001 -0.0004 -0.0008 0.0000 0.0006 0.0030 0.0013 0.0009 -0.0028 35 O1 3d1- -0.0005 0.0005 0.0012 0.0013 -0.0008 -0.0005 -0.0002 -0.0002 0.0003 0.0015 36 O23 1s 0.3289 -0.0635 0.4821 -0.2186 0.0081 -0.0224 -0.0025 -0.0836 -0.0569 0.0250 37 O23 1s -0.4310 0.0936 -0.5123 0.3156 -0.0604 0.0752 0.0033 0.1579 0.1006 -0.0358 38 O23 2px -0.0488 0.0093 0.0338 -0.0169 -0.0109 -0.4550 0.6351 0.1976 0.1133 0.0142 39 O23 2px -0.0359 0.0194 0.0041 -0.0194 -0.0250 -0.3808 0.5305 0.1594 0.0931 0.0226 40 O23 2px 0.0192 0.0072 -0.0182 -0.0333 -0.0006 -0.0946 0.1460 0.0212 0.0219 0.0103 41 O23 2py -0.0227 -0.0004 0.0482 -0.0329 -0.0032 0.1114 -0.3334 0.6228 0.2433 -0.0464 42 O23 2py -0.0537 0.0078 0.0602 0.0219 -0.0255 0.0920 -0.2817 0.5058 0.2175 -0.0481 43 O23 2py -0.1208 0.0376 0.1968 0.1406 -0.1555 0.0449 -0.0830 0.1023 0.0569 0.0050 44 O23 2pz -0.0740 -0.0600 -0.0307 0.0148 0.0404 -0.0312 0.0325 0.3240 -0.7175 0.0585 45 O23 2pz -0.0448 -0.0780 -0.0391 0.0032 0.0938 -0.0498 0.0281 0.2536 -0.5966 0.0366 46 O23 2pz 0.0965 0.0789 -0.1319 -0.1466 -0.1700 0.0224 0.0106 0.0917 -0.1600 0.0417 47 O23 3d2- -0.0114 0.0020 -0.0171 0.0089 0.0006 0.0054 -0.0044 -0.0128 -0.0056 -0.0039 48 O23 3d1- -0.0036 -0.0024 -0.0004 0.0025 0.0021 -0.0009 0.0005 0.0005 0.0004 0.0017 49 O23 3d0 0.0033 0.0012 0.0072 -0.0045 -0.0021 -0.0015 0.0001 0.0129 0.0091 0.0032 50 O23 3d1+ -0.0019 -0.0019 -0.0021 0.0001 0.0022 0.0005 -0.0007 0.0013 -0.0012 -0.0007 51 O23 3d2+ 0.0057 -0.0009 0.0093 -0.0060 -0.0004 -0.0027 -0.0042 0.0102 0.0043 -0.0010 52 N12 1s 0.0660 0.0167 -0.0872 -0.0843 -0.0060 -0.0131 0.0007 0.0075 -0.0076 0.0049 53 N12 2px -0.1645 -0.0407 0.2181 0.2146 0.0122 0.0357 0.0035 -0.0147 0.0154 -0.0082 54 N12 2px -0.1750 -0.0488 0.2393 0.2327 0.0202 0.0409 -0.0132 -0.0246 0.0229 -0.0215 55 N12 2py -0.2796 -0.0688 0.3745 0.3663 0.0204 0.0581 -0.0064 -0.0314 0.0357 -0.0230 56 N12 2py -0.3608 -0.0903 0.4696 0.4678 0.0314 0.0718 0.0016 -0.0296 0.0424 -0.0415 57 N12 2pz -0.2340 -0.0574 0.3101 0.3046 0.0171 0.0393 -0.0024 -0.0243 0.0236 -0.0210 58 N12 2pz -0.2812 -0.0686 0.3758 0.3691 0.0226 0.0676 -0.0046 -0.0290 0.0590 -0.0346 59 N3 2py 0.0024 0.0007 -0.0013 -0.0024 -0.0003 -0.0017 0.0026 -0.0034 0.0045 -0.0043 60 N3 2py -0.0293 -0.0041 0.0273 0.0329 0.0000 0.0012 -0.0054 0.0088 -0.0009 -0.0019 61 N45 1s 0.0053 -0.0547 -0.0155 0.0038 0.1238 -0.0093 -0.0003 -0.0044 0.0150 -0.0181 62 N45 2px -0.0147 0.1344 0.0400 -0.0070 -0.3131 0.0223 0.0021 0.0089 -0.0316 0.0512 63 N45 2px -0.0285 0.1217 0.0567 0.0116 -0.2860 0.0089 0.0042 0.0060 -0.0343 0.0538 64 N45 2py -0.0251 0.2292 0.0677 -0.0126 -0.5349 0.0362 0.0003 0.0174 -0.0613 0.0894 65 N45 2py -0.0311 0.2936 0.0809 -0.0185 -0.6759 0.0438 -0.0008 0.0240 -0.0653 0.1332 66 N45 2pz 0.0209 -0.1886 -0.0558 0.0101 0.4388 -0.0254 -0.0010 -0.0118 0.0452 -0.0744 67 N45 2pz 0.0025 -0.1933 -0.0345 0.0337 0.4476 -0.0503 0.0009 -0.0275 0.0761 -0.0984 68 N6 2py 0.0002 -0.0021 -0.0008 -0.0002 0.0044 -0.0013 0.0010 0.0008 -0.0030 0.0002 69 N6 2py 0.0094 0.0372 -0.0094 -0.0188 -0.0812 0.0137 0.0008 0.0062 -0.0012 0.0189 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0023 1.0017 0.9774 0.0220 0.0201 0.0185 0.0137 0.0090 0.0076 0.0067 1 FE1 2py -0.0035 0.0029 0.0001 -0.0053 0.0065 -0.0175 -0.0002 -0.0495 -0.0134 0.0184 2 FE1 2py -0.0258 0.0211 0.0007 -0.0427 0.0546 -0.1439 -0.0014 -0.4401 -0.1210 0.1713 3 FE1 2py -0.0017 -0.0004 0.0015 0.0136 0.0263 0.0365 0.0016 0.2663 0.0822 -0.1293 4 FE1 2py 0.0488 -0.0271 -0.0366 -0.0516 -0.2049 0.2995 -0.0028 0.6734 0.2854 -0.4919 5 FE1 2py -0.0529 0.0413 -0.0097 -0.0219 0.0649 -0.0738 0.0005 0.0600 0.1821 0.1623 6 FE1 3d2- 0.4526 -0.4707 -0.4236 -0.0974 0.0480 -0.0400 -0.0021 0.1555 -0.2121 0.4368 7 FE1 3d2- 0.1338 -0.1420 -0.1292 0.0684 -0.0837 0.0474 0.0009 -0.1984 0.3072 -0.9195 8 FE1 3d2- -0.0506 0.0659 -0.0320 -0.0432 0.0774 -0.0751 -0.0042 -0.2208 0.1036 0.0610 9 FE1 3d1- 0.4216 -0.4409 0.4517 0.0526 0.1079 0.0176 0.0031 -0.0529 0.4527 0.2680 10 FE1 3d1- 0.1311 -0.1411 0.1509 -0.0167 -0.1349 -0.0034 -0.0034 0.0914 -0.8281 -0.6439 11 FE1 3d1- -0.0891 0.0702 0.0146 0.0386 0.1428 -0.1765 0.0051 -0.1444 -0.1082 0.2227 12 FE1 4f3- -0.0001 0.0001 0.0000 -0.0001 0.0001 -0.0002 0.0135 0.0000 -0.0003 0.0000 13 FE1 4f2- 0.0000 -0.0002 0.0001 -0.0042 0.0057 -0.0041 0.0001 -0.0008 0.0027 -0.0070 14 FE1 4f1- -0.0009 0.0006 -0.0004 0.0043 0.0040 -0.0054 0.0002 0.0044 0.0150 0.0073 15 FE2 2py -0.0005 -0.0005 -0.0007 -0.0196 -0.0051 0.0152 0.0001 -0.0201 0.0160 -0.0095 16 FE2 2py -0.0035 -0.0039 -0.0048 -0.1568 -0.0411 0.1231 0.0012 -0.1749 0.1420 -0.0854 17 FE2 2py -0.0006 -0.0028 0.0054 0.0401 0.0109 -0.0329 0.0006 0.1102 -0.0897 0.0610 18 FE2 2py -0.0253 0.0280 0.0322 0.4225 0.1322 -0.4228 -0.0151 0.1419 -0.3564 0.2421 19 FE2 2py 0.0246 0.0057 -0.0293 -0.0368 -0.0253 -0.0157 -0.0073 0.0469 -0.0087 -0.0236 20 FE2 3d2- -0.6356 -0.6126 0.1633 -0.0126 0.0285 -0.1096 0.0010 0.1024 0.0192 -0.1108 21 FE2 3d2- -0.1358 -0.1345 0.0260 0.0144 -0.0274 0.1156 -0.0014 -0.1519 -0.0524 0.1753 22 FE2 3d2- -0.0155 0.0418 -0.0223 0.0227 0.0030 0.1064 -0.0062 -0.1032 0.0723 0.1364 23 FE2 3d1- -0.1655 -0.1599 -0.6193 -0.1007 -0.0121 0.0292 -0.0026 -0.0959 -0.1239 -0.0169 24 FE2 3d1- -0.0415 -0.0391 -0.1184 0.0882 0.0109 -0.0409 0.0052 0.1476 0.2169 0.0159 25 FE2 3d1- -0.0466 0.0182 0.0803 0.2404 0.0740 -0.1562 -0.0147 -0.0659 -0.1190 0.1903 26 FE2 4f3- -0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0055 -0.0001 0.0000 0.0000 27 FE2 4f2- 0.0006 0.0008 -0.0003 0.0011 -0.0006 0.0054 0.0001 -0.0077 -0.0010 0.0035 28 FE2 4f1- 0.0002 0.0001 0.0005 0.0017 -0.0014 0.0010 0.0001 0.0054 0.0132 0.0034 29 H23 1s 0.0436 -0.0463 0.0308 0.0587 -0.5078 -0.2479 -0.0062 -0.1800 -0.1244 0.0150 30 H23 1s 0.0755 -0.0893 0.0491 0.1060 -0.6786 -0.2451 -0.0124 -0.1110 -0.0466 -0.0263 31 O1 2py 0.0093 0.0467 0.0628 -0.5489 0.0159 -0.3948 -0.5473 0.1888 0.0822 -0.0350 32 O1 2py 0.0140 0.0336 0.0638 0.3202 -0.0010 0.2797 0.5156 -0.2163 -0.2440 0.1272 33 O1 2py 0.0286 -0.0420 0.0431 0.1468 -0.0332 0.1719 0.3515 -0.1271 -0.2370 -0.0353 34 O1 3d2- -0.0011 0.0016 0.0029 -0.0091 0.0076 0.0028 0.0426 -0.0531 -0.1473 0.0718 35 O1 3d1- 0.0017 -0.0013 -0.0010 -0.0167 -0.0041 0.0013 -0.0075 0.0077 0.0607 -0.1345 36 O23 1s 0.0665 -0.0824 0.0353 -0.1893 -0.3054 -0.1674 -0.0016 -1.1114 -0.1544 -0.0878 37 O23 1s -0.1290 0.1588 -0.0452 0.0772 0.2982 0.1425 -0.0055 -0.2321 0.1562 0.3161 38 O23 2px -0.0446 0.0015 -0.0875 0.6713 -0.5196 0.1622 -0.9132 -0.0152 0.1036 0.1981 39 O23 2px -0.0603 0.0275 -0.0918 -0.3280 0.1188 -0.2421 0.8546 0.0444 0.1585 -0.0497 40 O23 2px -0.0281 0.0418 -0.0358 -0.1783 0.0244 -0.1205 0.5725 -0.0680 0.1266 0.0042 41 O23 2py -0.0581 0.0981 -0.0244 0.0225 -0.8814 -0.5283 0.5265 0.3631 0.3266 0.2757 42 O23 2py -0.0749 0.1158 -0.0308 0.0993 0.2101 0.1590 -0.5002 -0.3701 -0.1910 0.1639 43 O23 2py 0.0040 -0.0113 0.0261 0.0333 0.0020 0.1436 -0.3424 -0.4027 -0.2572 -0.0603 44 O23 2pz -0.1013 0.0195 0.1500 -0.5619 -0.4876 0.8864 -0.0090 0.1874 -0.0447 0.2932 45 O23 2pz -0.1070 0.0434 0.1207 0.1944 0.3127 -0.5054 0.0099 -0.0901 0.0714 -0.0980 46 O23 2pz -0.1008 0.0605 0.0466 0.1824 0.2876 -0.2407 0.0161 -0.0928 0.1136 -0.0080 47 O23 3d2- 0.0091 -0.0087 0.0038 -0.0004 -0.0536 -0.0229 -0.0445 -0.1167 -0.1964 -0.0340 48 O23 3d1- 0.0086 -0.0088 -0.0016 -0.0083 -0.0189 0.0065 0.0072 -0.0066 0.0678 -0.0636 49 O23 3d0 -0.0049 0.0049 -0.0060 -0.0100 0.0263 0.0568 -0.0002 -0.1143 0.2085 0.0262 50 O23 3d1+ 0.0028 -0.0035 0.0004 0.0159 -0.0052 0.0012 -0.0138 -0.0124 -0.0314 0.1190 51 O23 3d2+ -0.0066 0.0069 0.0010 -0.0100 0.0415 0.0175 -0.0705 0.0033 -0.0572 0.1008 52 N12 1s -0.0158 0.0129 -0.0032 -0.0107 0.0046 -0.0231 -0.0002 -0.0393 -0.0102 -0.0076 53 N12 2px 0.0465 -0.0407 0.0061 0.0314 -0.0144 0.0474 0.0184 0.0637 0.0180 -0.0629 54 N12 2px 0.0811 -0.0766 0.0210 0.0192 -0.0869 0.0666 -0.0341 0.1419 -0.1497 -0.3312 55 N12 2py 0.0818 -0.0713 0.0164 0.0369 -0.0420 0.0988 -0.0101 0.1540 -0.0146 -0.0882 56 N12 2py 0.1539 -0.1404 0.0307 0.0358 -0.1278 0.1144 0.0181 0.0596 -0.2478 -0.6468 57 N12 2pz 0.0646 -0.0576 0.0166 0.0185 -0.0236 0.0537 0.0001 0.1251 -0.0239 -0.0622 58 N12 2pz 0.1302 -0.1154 0.0185 0.0384 -0.1383 0.1693 -0.0016 0.0871 -0.1494 -0.5391 59 N3 2py 0.0006 -0.0004 0.0029 -0.0087 -0.0081 0.0078 0.0100 0.0213 -0.0210 0.0100 60 N3 2py 0.0059 -0.0037 -0.0023 0.0065 0.0148 -0.0028 -0.0194 -0.0945 0.0054 -0.0352 61 N45 1s 0.0067 0.0044 -0.0208 -0.0334 -0.0110 0.0156 0.0003 -0.0244 0.0465 -0.0227 62 N45 2px -0.0201 -0.0169 0.0567 0.0687 0.0182 -0.0255 0.0052 0.0320 -0.0994 0.0540 63 N45 2px -0.0110 -0.0265 0.0636 0.0130 0.0103 -0.0567 0.0067 0.0160 -0.0541 -0.0525 64 N45 2py -0.0316 -0.0238 0.1001 0.1244 0.0404 -0.0658 -0.0050 0.0648 -0.1814 0.0826 65 N45 2py -0.0519 -0.0369 0.1454 0.0684 0.0185 -0.0189 -0.0067 -0.1136 -0.0607 0.0262 66 N45 2pz 0.0229 0.0188 -0.0798 -0.0831 -0.0274 0.0483 0.0012 -0.0553 0.1384 -0.0569 67 N45 2pz 0.0486 0.0171 -0.1111 -0.1782 -0.0450 0.0690 0.0089 0.0814 0.0993 -0.1100 68 N6 2py 0.0018 0.0027 0.0007 0.0023 0.0043 -0.0107 0.0033 0.0051 -0.0049 -0.0056 69 N6 2py -0.0159 0.0046 0.0162 0.0218 0.0000 0.0409 -0.0002 -0.0706 0.0151 0.0588 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0060 0.0054 0.0045 0.0041 0.0038 0.0032 0.0032 0.0031 0.0030 0.0028 1 FE1 2py 0.0149 -0.0534 -0.0242 0.0155 -0.0246 0.0007 0.0086 -0.0001 -0.0080 0.0132 2 FE1 2py 0.1399 -0.5036 -0.2392 0.1575 -0.2477 0.0073 0.0769 -0.0002 -0.0915 0.1491 3 FE1 2py -0.1237 0.5104 0.2539 -0.1823 0.3023 -0.0098 -0.1320 0.0015 0.0885 -0.1704 4 FE1 2py 0.1437 0.3571 0.3610 0.3379 -0.8041 -0.0001 -0.2723 0.0053 0.0428 0.2405 5 FE1 2py 0.0065 0.2362 -0.1167 0.2345 0.1289 0.0024 0.0235 -0.0006 -0.0013 -0.0516 6 FE1 3d2- 0.1285 0.1208 0.0322 -0.0454 -0.0660 0.0009 0.0065 -0.0002 -0.0218 0.0526 7 FE1 3d2- -0.2835 -0.3326 0.0332 -0.0016 0.1499 -0.0015 0.0499 -0.0010 0.0584 -0.1297 8 FE1 3d2- -0.1153 0.0186 0.0243 -0.1694 0.0524 0.0010 0.0259 -0.0020 0.0621 0.0794 9 FE1 3d1- -0.1154 0.0266 -0.0980 -0.0337 -0.1740 -0.0016 -0.0552 0.0014 -0.0523 0.0364 10 FE1 3d1- 0.1927 -0.1166 0.3348 -0.0850 0.3699 0.0050 0.2154 -0.0055 0.1290 -0.0885 11 FE1 3d1- -0.0408 0.0611 -0.0036 -0.2251 0.2877 -0.0009 0.0101 0.0011 -0.2066 -0.0911 12 FE1 4f3- -0.0003 0.0007 0.0001 0.0015 0.0002 -0.1546 0.0036 -0.0261 -0.0004 -0.0003 13 FE1 4f2- -0.0081 0.0138 0.0285 -0.0573 0.0419 0.0005 0.0590 -0.0021 0.0367 -0.0069 14 FE1 4f1- 0.0142 -0.0113 0.0398 -0.0402 0.0713 0.0038 0.1044 -0.0030 0.0623 -0.0332 15 FE2 2py 0.0456 0.0329 0.0065 0.0155 -0.0174 -0.0004 -0.0143 0.0001 0.0225 -0.0069 16 FE2 2py 0.4168 0.3077 0.0602 0.1489 -0.1726 -0.0037 -0.1452 0.0014 0.2318 -0.0726 17 FE2 2py -0.3392 -0.2497 -0.0551 -0.1535 0.1690 0.0047 0.1779 -0.0021 -0.2677 0.0899 18 FE2 2py -0.6168 -0.4795 -0.0836 -0.0176 0.2034 0.0038 0.2275 0.0013 -0.5215 -0.3320 19 FE2 2py -0.0282 -0.2338 -0.0243 -0.1050 0.0197 -0.0058 -0.1880 0.0028 0.2491 0.0679 20 FE2 3d2- 0.1470 0.0294 -0.3117 -0.2248 -0.1149 -0.0030 -0.0872 0.0027 0.0499 -0.2125 21 FE2 3d2- -0.3288 -0.0120 0.6139 0.4621 0.2163 0.0091 0.2697 -0.0072 -0.1717 0.4479 22 FE2 3d2- 0.0393 0.0283 0.1249 0.0273 -0.0047 -0.0028 -0.0824 0.0017 0.0797 -0.3020 23 FE2 3d1- -0.3435 0.1767 -0.1205 -0.0539 -0.1418 0.0025 0.0609 -0.0006 -0.0396 -0.1320 24 FE2 3d1- 0.7210 -0.3996 0.1799 0.0617 0.3457 -0.0096 -0.2707 0.0040 0.1781 0.3323 25 FE2 3d1- -0.1825 -0.1001 0.0618 0.1331 0.0569 0.0010 0.0750 0.0018 -0.1137 -0.3690 26 FE2 4f3- 0.0000 0.0005 -0.0001 0.0002 -0.0003 0.0018 -0.0004 -0.0193 -0.0004 -0.0011 27 FE2 4f2- -0.0001 0.0038 -0.0042 0.0058 -0.0084 -0.0008 -0.0337 0.0012 0.0033 -0.0374 28 FE2 4f1- -0.0031 -0.0047 -0.0008 -0.0151 -0.0104 0.0008 0.0238 -0.0009 0.0068 -0.0007 29 H23 1s 0.0799 0.0759 -0.1637 0.2676 -0.1898 -0.0042 -0.1114 0.0006 -0.0110 0.0679 30 H23 1s 0.1174 0.0468 -0.0544 0.2180 -0.1859 -0.0034 -0.0439 0.0019 -0.0181 0.0040 31 O1 2py -0.0843 -0.0792 0.1139 0.0855 0.0066 0.0700 0.0627 0.0455 0.0392 0.0359 32 O1 2py 0.1785 0.1332 -0.1595 -0.1949 0.0335 -0.1225 -0.1001 -0.0817 -0.0784 -0.0527 33 O1 2py 0.1739 0.0219 -0.0587 -0.1213 -0.0394 0.1801 0.1348 0.0789 -0.0430 0.0991 34 O1 3d2- 0.1005 0.0582 -0.0878 -0.2694 0.0025 0.4184 0.3152 0.3680 0.1335 0.1707 35 O1 3d1- -0.0388 0.0906 -0.2280 -0.0745 0.0149 -0.3688 0.1547 0.4284 -0.1474 0.6206 36 O23 1s -0.1214 0.1778 0.1239 -0.2305 0.7054 -0.0207 -0.6858 0.0230 -0.0543 -0.1866 37 O23 1s -0.0813 0.3245 0.0966 0.1198 0.2129 -0.0218 -0.9170 0.0309 -0.1492 -0.1641 38 O23 2px 0.0763 0.1326 -0.0732 -0.1977 -0.0353 0.1186 0.0417 0.0812 -0.0193 -0.0167 39 O23 2px -0.0676 -0.0740 -0.0096 0.5013 -0.1793 -0.2125 -0.2264 -0.1416 0.0223 0.0877 40 O23 2px -0.0778 0.0171 0.0592 0.0829 -0.0582 0.3028 -0.0903 0.1442 -0.0246 -0.0806 41 O23 2py -0.0599 0.0584 0.1056 -0.1509 -0.0542 -0.0638 0.2058 -0.0543 0.0402 0.0410 42 O23 2py 0.2741 0.1553 -0.3427 0.4461 -0.2321 0.1057 -0.6044 0.1011 -0.1135 0.0479 43 O23 2py 0.1899 0.0805 -0.0076 -0.0893 -0.1811 -0.1794 0.1143 -0.0852 -0.1153 0.0715 44 O23 2pz -0.1899 -0.2681 -0.2004 -0.0750 -0.0790 -0.0060 -0.1543 0.0055 -0.0420 -0.0303 45 O23 2pz 0.2379 0.6543 0.2838 0.1957 -0.0623 0.0120 0.2223 -0.0094 0.0500 0.1500 46 O23 2pz 0.3280 1.1102 0.3593 0.2735 -0.0781 -0.0022 -0.2055 0.0032 0.0094 -0.0853 47 O23 3d2- 0.0739 -0.0099 -0.2339 0.4424 -0.4622 -0.4001 0.3734 -0.3908 0.3618 0.1164 48 O23 3d1- 0.0556 -0.5445 -0.3285 -0.1363 0.1827 0.3789 0.3166 -0.4362 -0.1097 0.1470 49 O23 3d0 -0.1122 0.0133 0.2340 -0.1568 -0.0309 0.0197 0.7146 -0.0253 0.7695 -0.1750 50 O23 3d1+ 0.0762 -0.4181 0.0766 0.0153 0.0824 -0.6478 0.0754 0.7403 0.1227 -0.6298 51 O23 3d2+ 0.0738 0.0754 0.0309 -0.5632 0.2665 -0.7175 0.1535 -0.6548 -0.0686 0.1308 52 N12 1s 0.0113 -0.0681 0.1185 -0.0961 -0.1667 -0.0011 -0.0332 0.0009 -0.0201 0.0192 53 N12 2px -0.0268 0.1082 -0.1859 0.1670 0.2858 -0.0033 0.0638 -0.0015 0.0529 -0.0440 54 N12 2px 0.0128 -0.1899 0.3646 -0.2528 -0.4218 -0.1283 -0.0784 0.0582 -0.1339 0.0626 55 N12 2py -0.0275 0.1778 -0.3197 0.3008 0.5003 0.0064 0.1181 -0.0034 0.0960 -0.0745 56 N12 2py 0.0450 -0.2513 0.7067 -0.4822 -0.7169 0.0676 -0.1523 -0.0276 -0.1164 0.1135 57 N12 2pz -0.0158 0.1551 -0.2418 0.2439 0.4274 0.0032 0.1016 -0.0028 0.0756 -0.0638 58 N12 2pz 0.0474 -0.2411 0.5765 -0.3464 -0.6642 -0.0010 -0.0869 0.0018 0.0036 0.1133 59 N3 2py 0.0082 -0.0057 0.0004 0.0065 0.0004 -0.0027 0.0035 0.0001 0.0021 0.0010 60 N3 2py 0.0083 0.0398 0.0390 -0.0180 0.0017 -0.0720 -0.0013 0.0308 0.0598 0.0039 61 N45 1s 0.1070 0.0459 0.0138 0.0331 -0.0135 0.0037 0.1389 -0.0016 -0.1785 -0.0847 62 N45 2px -0.2336 -0.0831 0.0156 -0.0147 0.0318 -0.0034 -0.1770 0.0018 0.2482 0.1486 63 N45 2px -0.0915 0.1108 0.0229 0.0651 -0.0402 0.0089 0.4250 -0.0561 -0.6014 -0.0792 64 N45 2py -0.4236 -0.1193 -0.0293 -0.0585 0.0289 -0.0088 -0.3170 0.0028 0.4383 0.2088 65 N45 2py -0.1432 0.2148 0.1414 0.1708 -0.0801 0.0238 0.7998 0.0200 -1.0273 -0.4448 66 N45 2pz 0.3475 0.0959 0.0461 0.0659 -0.0100 0.0069 0.2682 -0.0027 -0.3688 -0.1599 67 N45 2pz 0.2155 -0.0959 -0.1214 -0.1825 0.0310 -0.0157 -0.5793 0.0062 0.7578 0.4880 68 N6 2py -0.0100 0.0116 -0.0286 -0.0172 -0.0132 0.0005 -0.0082 0.0004 0.0080 -0.0226 69 N6 2py 0.0017 0.0071 0.0494 0.0264 -0.0052 -0.0015 0.0181 -0.0296 0.0219 -0.1469 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0024 0.0024 0.0022 0.0021 0.0020 0.0019 0.0019 0.0019 0.0018 0.0012 1 FE1 2py 0.0352 -0.0078 0.0304 -0.0529 -0.0023 0.0005 -0.0008 0.0001 0.0432 0.0035 2 FE1 2py 0.3980 -0.0762 0.3655 -0.6231 -0.0237 0.0079 -0.0096 0.0012 0.5436 0.0390 3 FE1 2py -0.5022 0.1226 -0.4955 0.8171 0.0403 -0.0062 0.0131 -0.0018 -0.7701 -0.1056 4 FE1 2py 0.6145 0.0520 0.1599 -0.1126 -0.2459 -0.0653 -0.0006 0.0002 0.8353 0.7441 5 FE1 2py 0.1125 0.0488 0.0323 -0.0225 -0.0144 -0.0135 0.0024 -0.0031 0.0409 0.0330 6 FE1 3d2- 0.1968 -0.0046 0.0600 0.0834 0.0100 0.0056 0.0007 0.0000 -0.1052 0.0677 7 FE1 3d2- -0.5714 -0.0151 -0.1035 -0.3771 -0.0072 -0.0091 -0.0041 0.0000 0.3645 -0.2942 8 FE1 3d2- 0.2480 0.2273 0.1591 0.0604 0.1320 0.0051 -0.0029 0.0044 -0.3033 -0.3430 9 FE1 3d1- -0.1076 -0.0098 -0.0724 -0.0173 -0.0021 0.0048 0.0008 -0.0006 0.0432 0.0188 10 FE1 3d1- 0.2522 -0.0228 0.2682 -0.0982 0.0233 -0.0041 -0.0047 0.0021 -0.0704 -0.0908 11 FE1 3d1- -0.2602 -0.1327 -0.1047 -0.1521 0.0595 0.0464 0.0048 -0.0059 0.0697 0.0104 12 FE1 4f3- -0.0018 0.0031 0.0139 -0.0040 0.0130 0.0230 0.9692 -0.1801 0.0081 0.0002 13 FE1 4f2- -0.1845 0.0257 0.1813 -0.6363 0.2061 0.0390 -0.0038 0.0012 -0.6505 0.0723 14 FE1 4f1- 0.3511 -0.3726 -0.7867 -0.2827 0.0108 0.0095 0.0116 -0.0026 -0.0366 -0.0665 15 FE2 2py -0.0075 -0.0739 0.0299 0.0076 0.0180 0.0025 -0.0005 0.0002 -0.0015 -0.0328 16 FE2 2py -0.0844 -0.8341 0.3478 0.0925 0.2067 0.0297 -0.0053 0.0030 -0.0160 -0.4855 17 FE2 2py 0.1007 0.9855 -0.4281 -0.1153 -0.2799 -0.0391 0.0070 -0.0037 0.0339 0.7606 18 FE2 2py -0.1627 -0.3197 0.1797 0.1243 0.3830 0.0564 -0.0063 0.0025 -0.2576 -1.5932 19 FE2 2py 0.0147 -0.0843 0.0125 0.0143 -0.0045 0.0111 -0.0030 0.0029 -0.0602 0.1285 20 FE2 3d2- 0.0966 0.1068 -0.0078 -0.0127 -0.0110 0.0143 0.0004 -0.0005 -0.0276 -0.0922 21 FE2 3d2- -0.2256 -0.2872 0.0356 0.0232 0.0315 -0.0368 -0.0019 0.0018 0.0815 0.2841 22 FE2 3d2- 0.1157 0.0849 0.0049 -0.0453 -0.0487 0.0074 0.0070 -0.0051 0.0383 -0.0389 23 FE2 3d1- 0.0123 -0.1632 0.0470 -0.0003 -0.0002 0.0066 -0.0005 0.0003 0.0204 0.2156 24 FE2 3d1- -0.0308 0.4491 -0.1510 0.0189 -0.0031 -0.0148 0.0019 -0.0011 -0.0861 -0.6801 25 FE2 3d1- -0.0537 -0.0827 0.0312 -0.0292 0.1573 0.0324 0.0008 -0.0019 -0.1073 0.1597 26 FE2 4f3- 0.0004 -0.0014 0.0012 -0.0002 0.0042 -0.0348 -0.1815 -0.9818 -0.0012 -0.0001 27 FE2 4f2- 0.0382 0.0878 -0.0583 0.0436 0.6955 -0.6884 0.0115 0.0250 0.1125 0.0748 28 FE2 4f1- 0.0021 -0.1020 0.0841 -0.0766 -0.6442 -0.7190 0.0293 0.0178 -0.1615 -0.0894 29 H23 1s -0.1412 0.0367 -0.1891 0.0249 0.0260 0.0081 0.0028 -0.0009 -0.1581 0.0585 30 H23 1s -0.0077 0.1006 0.1246 0.0589 0.0478 0.0379 -0.0044 0.0004 0.2948 -0.0890 31 O1 2py -0.0558 -0.0096 0.0189 -0.0248 0.0213 -0.0062 0.0144 -0.0083 0.0539 -0.0614 32 O1 2py 0.1368 0.0026 -0.0369 0.0894 -0.0434 0.0143 -0.0184 0.0114 -0.1747 0.1543 33 O1 2py -0.2363 -0.0716 -0.1027 -0.0142 -0.0364 0.0069 -0.0430 0.0121 -0.0071 0.1303 34 O1 3d2- -0.5042 -0.0045 -0.1439 -0.0656 -0.0060 -0.0325 0.0841 -0.0221 0.2798 -0.0995 35 O1 3d1- 0.2434 -0.0314 0.0578 0.1377 0.0668 -0.0051 -0.0538 -0.0005 -0.1919 -0.0901 36 O23 1s 0.3757 0.4607 -0.2325 0.4808 -0.0828 -0.0319 0.0089 -0.0019 -0.2718 -0.3963 37 O23 1s 0.7676 0.4281 -0.2870 0.7620 -0.1577 -0.0750 0.0122 -0.0019 -0.1643 -0.1434 38 O23 2px 0.0621 -0.0802 0.0415 -0.0210 -0.0192 0.0072 0.0265 -0.0151 -0.0190 0.1546 39 O23 2px -0.1162 0.2307 -0.1647 0.1448 0.0505 -0.0102 -0.0355 0.0214 0.0471 -0.3095 40 O23 2px 0.1363 0.1989 0.0323 0.0642 0.0367 0.0054 -0.0697 0.0214 -0.0744 -0.2064 41 O23 2py -0.0028 -0.1610 0.1093 -0.0834 0.0115 -0.0004 -0.0167 0.0091 0.0700 0.1342 42 O23 2py 0.0733 0.4116 -0.3584 0.4241 -0.0038 0.0108 0.0283 -0.0147 -0.2584 -0.2065 43 O23 2py -0.2488 0.1841 -0.1461 0.0946 0.0012 0.0309 0.0474 -0.0132 -0.1574 -0.1255 44 O23 2pz -0.0231 0.1795 -0.0643 -0.0622 0.0687 0.0236 0.0004 -0.0015 -0.0835 -0.4249 45 O23 2pz 0.2559 -0.3712 0.0864 0.2404 -0.2359 -0.0567 0.0021 0.0027 0.1973 1.3231 46 O23 2pz 0.0254 0.1818 -0.0556 -0.2057 -0.0994 0.0060 0.0140 -0.0148 0.3791 0.6705 47 O23 3d2- -0.3530 0.2532 -0.3633 0.1835 -0.0454 -0.0325 -0.0775 0.0211 -0.1623 -0.1424 48 O23 3d1- 0.0543 -0.4957 0.1024 0.5951 0.1032 0.0007 0.0612 0.0001 -0.4270 0.4790 49 O23 3d0 0.5205 0.2996 0.2608 0.1319 0.0481 0.0374 -0.0040 -0.0001 -0.0418 -0.2132 50 O23 3d1+ -0.2443 -0.2507 -0.0098 0.1828 -0.0215 0.0006 -0.0942 -0.0006 -0.0250 0.3838 51 O23 3d2+ -0.3684 -0.1507 0.0401 -0.1835 0.0147 -0.0254 -0.1510 0.0399 0.4176 -0.0310 52 N12 1s -0.0161 0.0016 -0.0278 0.0394 0.0013 0.0003 0.0005 -0.0001 -0.0466 0.0051 53 N12 2px -0.0123 -0.0007 0.0447 -0.0908 -0.0072 -0.0040 -0.0024 0.0013 0.1071 -0.0029 54 N12 2px -0.0418 -0.0886 -0.0467 0.0009 -0.0286 0.0066 0.0220 -0.0022 0.0919 0.0879 55 N12 2py 0.0431 -0.0114 0.1068 -0.1589 -0.0164 -0.0065 -0.0026 0.0001 0.2030 0.0281 56 N12 2py 0.0264 0.0242 -0.0264 0.0295 -0.0097 0.0060 -0.0087 -0.0008 -0.0233 0.0100 57 N12 2pz 0.0521 -0.0143 0.0834 -0.1076 -0.0101 -0.0060 -0.0021 0.0004 0.1329 0.0298 58 N12 2pz 0.1453 0.0216 -0.0073 0.0612 -0.0182 -0.0230 -0.0012 0.0028 -0.0099 0.0798 59 N3 2py 0.0283 -0.0047 0.0125 -0.0002 -0.0015 0.0002 -0.0007 0.0006 0.0071 0.0106 60 N3 2py 0.0467 0.0869 0.0262 0.0170 0.0212 -0.0016 0.0115 0.0003 -0.0927 -0.0786 61 N45 1s 0.0066 0.0462 -0.0100 0.0005 0.0042 0.0000 -0.0002 -0.0002 -0.0107 -0.0122 62 N45 2px -0.0349 -0.1048 0.0214 -0.0004 0.0037 0.0019 -0.0021 -0.0028 0.0168 0.0022 63 N45 2px -0.0359 -0.0154 0.0272 0.0469 0.0447 0.0198 -0.0091 -0.0329 -0.0201 -0.2291 64 N45 2py -0.0372 -0.1973 0.0541 0.0064 0.0193 0.0038 0.0005 0.0023 0.0204 -0.0657 65 N45 2py 0.0154 0.0130 0.0434 0.0526 0.0899 0.0065 0.0013 0.0218 -0.0513 -0.1684 66 N45 2pz 0.0268 0.1599 -0.0391 0.0044 0.0016 0.0010 0.0004 -0.0002 -0.0292 -0.0130 67 N45 2pz 0.0279 0.0536 -0.0546 -0.0145 -0.0932 0.0046 -0.0009 0.0017 0.0494 0.3107 68 N6 2py 0.0113 -0.0089 0.0086 0.0034 0.0065 -0.0001 -0.0012 -0.0016 -0.0040 -0.0352 69 N6 2py 0.0371 0.0151 -0.0013 -0.0145 0.0064 -0.0157 -0.0004 -0.0212 -0.0081 0.1131 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py 0.0000 0.0049 -0.0002 -0.0077 0.0054 0.0014 0.0022 -0.0023 -0.0003 -0.0018 2 FE1 2py -0.0142 0.0712 0.0085 -0.1181 0.1708 0.0061 0.0863 -0.0922 -0.0102 0.0707 3 FE1 2py 0.0590 -0.1521 0.0071 0.1918 -0.2602 0.0004 -0.1925 0.2086 0.0212 -0.1259 4 FE1 2py -0.8173 -0.4815 -1.1510 1.2380 -1.7585 -1.0062 0.4815 -0.5947 0.0469 0.0712 5 FE1 2py -0.1316 0.0236 0.0402 0.1482 0.2303 -0.1482 -0.0012 -0.0009 0.0152 0.3129 6 FE1 3d2- -0.1017 0.0216 0.0270 0.0355 -0.0428 -0.0766 -0.0231 0.0231 0.0071 0.0202 7 FE1 3d2- 0.5074 0.0153 0.0236 -0.4129 0.4573 0.4168 0.1211 -0.1257 -0.0460 -0.0521 8 FE1 3d2- -0.9200 0.2419 1.4308 -0.1963 -0.2171 -0.9426 -0.4556 0.4671 0.0783 -0.3340 9 FE1 3d1- -0.1537 -0.0429 -0.0334 0.1041 -0.0826 0.0289 -0.0002 0.0105 0.0014 -0.0201 10 FE1 3d1- 0.7082 0.3157 0.2126 -0.7218 0.6726 0.0038 0.0545 -0.1012 -0.0243 0.1203 11 FE1 3d1- -1.0148 -0.1990 0.0640 0.3946 0.5221 1.2762 -0.3458 0.6175 -0.0067 0.4145 12 FE1 4f3- 0.0017 0.0017 -0.0023 0.0026 0.0009 -0.0002 -0.0062 -0.0008 -0.0306 0.0023 13 FE1 4f2- -0.0485 -0.0197 -0.0879 0.1332 -0.0860 -0.0289 0.0218 -0.0189 0.0044 0.0156 14 FE1 4f1- 0.0330 -0.0222 0.0567 0.0272 -0.0279 -0.0316 0.0016 -0.0058 -0.0003 0.0092 15 FE2 2py -0.0021 0.0008 0.0049 -0.0004 0.0027 0.0024 0.0010 -0.0007 -0.0004 -0.0018 16 FE2 2py -0.0402 0.0336 0.0538 0.0128 0.0494 0.0932 0.0160 0.0075 -0.0020 0.0538 17 FE2 2py 0.0664 -0.0343 -0.1325 -0.0396 -0.0944 -0.1732 -0.0308 -0.0145 0.0049 -0.0952 18 FE2 2py -0.2516 -0.1488 0.7210 0.3246 0.4412 0.5598 -0.1721 0.3738 0.0033 0.2254 19 FE2 2py 0.0640 0.1552 0.0068 -0.1070 0.0222 0.1794 -0.0967 0.1836 0.0332 0.1157 20 FE2 3d2- -0.0233 0.0178 -0.0030 -0.0401 -0.0957 0.0723 -0.0167 0.0312 0.0001 0.0104 21 FE2 3d2- 0.1091 -0.0402 0.0052 0.1187 0.3976 -0.2511 0.0837 -0.1379 -0.0055 -0.0014 22 FE2 3d2- -0.4145 0.1131 -0.1231 -0.2016 -0.9726 0.7663 -0.1514 0.2627 0.0065 -0.2706 23 FE2 3d1- 0.0606 0.0147 0.0382 -0.0158 -0.0037 0.0805 0.0200 -0.0069 -0.0052 0.0185 24 FE2 3d1- -0.2087 -0.0896 -0.1463 0.0914 -0.0195 -0.3390 -0.1353 0.0929 0.0295 -0.0431 25 FE2 3d1- 0.0321 -0.3025 1.1249 0.2526 0.1458 1.4566 0.2083 0.0471 -0.0732 -0.0949 26 FE2 4f3- 0.0005 -0.0002 0.0005 -0.0008 -0.0005 0.0006 0.0050 0.0013 0.0256 0.0008 27 FE2 4f2- 0.0051 0.0392 -0.0369 -0.0437 -0.0093 0.0017 -0.0125 0.0117 0.0011 0.0132 28 FE2 4f1- 0.0017 -0.0610 0.0504 0.0347 -0.0065 0.0198 -0.0002 0.0066 -0.0014 0.0122 29 H23 1s -0.1931 -1.5928 -0.4206 -0.6637 0.1780 -0.1733 -0.4439 0.4019 0.0352 -0.0542 30 H23 1s 1.5051 -0.4271 0.3733 2.3668 -1.6233 -0.4914 -0.5342 0.6839 0.1413 -0.3652 31 O1 2py -0.0738 -0.0533 0.1887 -0.1213 -0.2323 0.0026 0.0877 -0.0065 -0.1410 -0.2123 32 O1 2py 0.2100 0.1644 -0.5131 0.2331 0.6911 0.0362 -0.2377 0.0628 0.3497 0.6393 33 O1 2py 0.4957 -0.1695 -0.2984 -0.3617 0.0600 0.1342 0.2211 -0.1325 -0.7393 -0.6021 34 O1 3d2- -0.0424 -0.0506 -0.0048 0.1067 -0.0787 0.0252 0.0702 -0.0863 0.0452 -0.0193 35 O1 3d1- 0.0723 0.0007 0.0061 0.0006 -0.0172 0.1095 -0.0187 -0.0364 -0.0337 -0.0376 36 O23 1s -0.9364 -0.1127 -0.3651 0.3613 -0.5439 0.1035 0.8455 -0.9013 -0.0836 0.0145 37 O23 1s -1.7224 -0.3658 -1.0940 0.8342 -1.3032 0.1153 1.9456 -2.1085 -0.1842 0.0452 38 O23 2px -0.0725 0.2478 -0.2051 -0.1571 0.4063 0.0472 0.1766 0.0258 -0.2159 0.2518 39 O23 2px -0.1393 -1.0772 0.4100 0.8344 -1.6010 -0.3737 -0.5058 0.0443 0.5658 -0.8125 40 O23 2px -0.5785 -0.0267 0.2927 0.4694 -0.4800 -0.3694 -0.1577 0.7336 -1.0322 0.3954 41 O23 2py -0.2840 0.3057 0.0738 -0.5508 0.2344 0.1691 0.1688 -0.3156 0.0754 -0.0398 42 O23 2py 0.2013 -1.5014 -0.4438 2.0082 -1.3806 -0.7571 -0.6423 1.0041 -0.1273 0.0088 43 O23 2py -0.0255 -0.4604 0.1866 -0.2154 -0.7569 -0.1952 -0.3688 0.0877 0.6643 -0.9165 44 O23 2pz -0.0620 -0.1852 0.4378 0.0699 0.2924 0.0572 0.0586 -0.0357 -0.0172 0.0657 45 O23 2pz -0.1588 0.3502 -1.4592 0.1932 -1.2116 -0.4186 -0.1432 0.0665 0.0732 -0.1775 46 O23 2pz -1.0384 -0.8443 0.2237 0.7623 0.1065 0.8490 0.5137 -0.4501 -0.1226 0.6626 47 O23 3d2- -0.4059 0.6756 0.0227 0.3599 -0.1337 0.0503 0.1541 -0.1025 -0.0527 0.0578 48 O23 3d1- -0.2200 -0.1282 0.0276 0.2373 -0.1829 -0.1034 0.0693 -0.0006 0.0330 0.0166 49 O23 3d0 0.0779 -0.5274 -0.1606 -0.0118 0.1219 -0.0414 -0.1143 0.1201 0.0142 0.1329 50 O23 3d1+ -0.2163 -0.0679 0.0050 0.1503 -0.0801 -0.1672 -0.0732 -0.0521 -0.0424 0.0613 51 O23 3d2+ 0.1859 -0.4422 -0.0304 -0.0695 -0.0119 -0.0075 0.0194 0.0021 -0.0877 -0.0389 52 N12 1s 0.0513 -0.0041 -0.0191 0.0062 0.0396 0.0162 0.0123 0.0016 0.0014 0.0030 53 N12 2px -0.1339 0.0194 0.3072 -0.1786 -0.0247 -0.3752 0.3614 0.5839 0.0765 0.1362 54 N12 2px 0.1857 -0.0719 -0.3748 0.0301 0.0141 0.0632 0.5278 0.3250 0.1805 0.3561 55 N12 2py -0.2126 -0.0406 -0.0064 0.0125 -0.2803 -0.1716 -0.1814 -0.4754 -0.0534 0.2322 56 N12 2py 0.3431 -0.0433 -0.2186 -0.1152 -0.0992 -0.0533 0.0486 -0.6272 -0.1431 0.3345 57 N12 2pz -0.2197 0.0368 -0.0561 0.1638 0.2682 0.4521 -0.1468 0.3240 0.0259 -0.4337 58 N12 2pz 0.2788 0.0238 -0.1068 0.0117 0.0066 -0.0884 0.1155 -0.1307 0.0020 -0.5994 59 N3 2py 0.0304 -0.0513 -0.2616 0.0838 -0.1422 0.0654 0.5241 0.0289 0.0099 -0.0569 60 N3 2py 0.0348 0.0108 0.2195 -0.1646 -0.0955 -0.2192 0.3952 0.0195 0.0832 -0.2053 61 N45 1s 0.0196 -0.0122 0.0032 -0.0061 0.0241 -0.0100 0.0039 -0.0078 -0.0055 -0.0102 62 N45 2px -0.0160 0.0400 -0.0361 -0.1176 -0.2085 0.2205 -0.1230 0.2078 -0.6266 0.3740 63 N45 2px 0.0798 -0.0683 0.0186 0.0683 0.2703 -0.2346 -0.0291 0.0038 -0.4911 0.4367 64 N45 2py -0.0548 -0.0060 0.0579 0.0175 -0.0159 0.1156 0.1039 -0.1020 0.3461 0.1283 65 N45 2py 0.0305 -0.1817 0.3703 0.1716 0.2352 0.1598 0.2699 -0.2579 0.2234 -0.0052 66 N45 2pz 0.0186 -0.1528 0.2882 0.0763 -0.0089 0.3758 0.1796 -0.1233 -0.0493 0.3324 67 N45 2pz -0.0143 0.0815 -0.2134 -0.0704 -0.0854 -0.2807 -0.0189 0.0037 0.0247 0.4281 68 N6 2py -0.0137 -0.0316 0.0446 0.1214 0.1816 -0.1767 0.0952 -0.1701 -0.3737 -0.2964 69 N6 2py -0.0545 -0.0206 0.1550 0.0282 -0.1092 0.2435 0.0701 -0.1038 -0.3001 -0.4188 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py -0.0036 -0.0005 0.0052 0.0045 -0.0001 0.0076 0.0250 0.0081 -0.0214 -0.0083 2 FE1 2py 0.1257 0.0182 -0.0825 -0.0689 0.0020 -0.0452 -0.0031 0.0030 -0.0072 0.0023 3 FE1 2py -0.2692 -0.0377 0.1680 0.2027 -0.0311 0.1592 0.0376 0.0019 -0.0055 -0.0150 4 FE1 2py 1.2707 0.1024 -1.1959 -2.6483 0.6582 -1.7022 -0.3450 0.0832 -0.1315 0.4221 5 FE1 2py 0.5667 0.0694 -0.3705 -0.4268 -0.2167 0.2062 -0.6885 -0.3339 0.7940 -0.2270 6 FE1 3d2- -0.0126 -0.0082 0.0223 -0.0646 0.0534 0.0287 -0.0182 -0.0007 0.0092 0.0068 7 FE1 3d2- 0.0513 0.0494 -0.0978 0.5083 -0.3668 -0.0616 0.1283 0.0093 -0.0657 -0.0648 8 FE1 3d2- -0.1037 -0.0767 0.2612 -0.6023 1.9638 3.0901 0.1898 -0.0410 0.1558 0.0965 9 FE1 3d1- -0.0055 -0.0008 -0.0002 0.0180 -0.0184 -0.0591 -0.0155 -0.0073 0.0181 0.0057 10 FE1 3d1- 0.0076 0.0122 0.0010 0.1338 0.0478 0.4255 0.1243 0.0452 -0.1195 -0.0594 11 FE1 3d1- -0.4131 -0.0241 0.4208 1.7632 -2.5661 -0.1845 -0.2633 -0.0439 0.2304 0.0652 12 FE1 4f3- -0.0084 0.0461 0.0019 -0.0027 0.0024 0.0011 -0.0018 -0.0153 -0.0078 0.0015 13 FE1 4f2- 0.0257 -0.0040 0.0034 -0.0874 0.0198 -0.0769 -0.0043 -0.0018 0.0011 0.0012 14 FE1 4f1- 0.0287 0.0048 -0.0133 -0.0015 0.0192 0.0075 -0.0107 0.0095 -0.0154 0.0062 15 FE2 2py 0.0023 0.0005 -0.0093 -0.0006 -0.0066 -0.0011 0.0214 -0.0013 -0.0064 -0.0032 16 FE2 2py -0.0377 -0.0134 0.2463 0.0215 0.0404 0.0328 -0.0134 0.0014 0.0005 -0.0055 17 FE2 2py 0.0624 0.0241 -0.4957 -0.0486 -0.0879 -0.0791 0.0519 -0.0034 -0.0086 0.0189 18 FE2 2py -0.5910 -0.1482 1.8971 0.5829 0.1692 0.7204 -0.1582 0.0924 -0.1086 -0.1287 19 FE2 2py -0.3227 -0.1147 0.6636 -0.2107 0.1412 0.3942 0.4331 0.1270 -0.2737 0.6039 20 FE2 3d2- 0.0349 0.0023 -0.0235 -0.0583 -0.0590 0.0355 -0.0121 0.0008 0.0042 0.0153 21 FE2 3d2- -0.1484 -0.0120 0.1231 0.2811 0.3181 -0.2018 0.0548 -0.0060 -0.0200 -0.0949 22 FE2 3d2- 0.4985 0.0576 -0.4589 -1.0205 -2.1645 0.7353 0.1957 -0.0600 0.1307 0.3803 23 FE2 3d1- -0.0031 -0.0034 0.0509 -0.0164 -0.0266 0.0047 -0.0042 0.0034 -0.0082 -0.0168 24 FE2 3d1- 0.0017 0.0142 -0.2894 0.1109 0.1299 0.0100 0.0097 -0.0126 0.0407 0.1018 25 FE2 3d1- 0.0086 -0.0571 1.8145 -0.0051 -1.4800 0.7051 0.2648 -0.0168 -0.0438 -0.3279 26 FE2 4f3- -0.0028 0.0097 0.0001 -0.0001 0.0009 -0.0001 0.0015 0.0123 0.0065 0.0005 27 FE2 4f2- -0.0130 -0.0014 -0.0230 0.0126 -0.0066 -0.0074 -0.0143 0.0065 -0.0082 0.0059 28 FE2 4f1- 0.0054 0.0004 0.0173 0.0176 -0.0031 0.0040 -0.0119 0.0047 -0.0062 -0.0005 29 H23 1s -0.1624 -0.0124 0.0048 -0.3261 0.0042 0.6529 -0.1255 -0.2799 0.6217 -0.0415 30 H23 1s 0.0888 -0.0386 -0.7493 0.3556 -0.1616 -1.0456 0.6788 1.2740 -2.7591 0.4804 31 O1 2py -0.0072 0.2149 0.0135 0.0146 0.0881 -0.0481 0.0024 0.0030 0.0321 -0.0121 32 O1 2py -0.0557 -0.5811 -0.0590 0.1299 -0.3986 0.0710 -0.0519 0.0218 -0.1179 0.0641 33 O1 2py -0.5669 1.4245 -0.3770 1.5323 0.0728 -1.8292 0.1796 -0.1313 -0.2402 -0.3591 34 O1 3d2- 0.1221 -0.0928 0.0521 -0.1905 0.0315 -0.0177 0.0021 -0.0046 0.0132 0.0021 35 O1 3d1- 0.0288 0.0195 0.0596 -0.0552 -0.1159 0.0154 0.0340 -0.0659 -0.0179 -0.0083 36 O23 1s 0.4933 0.0313 0.7454 -0.9731 0.5647 -1.3849 -0.1925 -0.0351 0.0267 -0.1202 37 O23 1s 1.2346 0.0773 1.6166 -2.8526 1.4247 -3.5821 -0.5975 -0.2792 0.4701 -0.3842 38 O23 2px -0.0699 0.3078 0.0261 0.0147 -0.0873 0.0206 0.0065 0.0471 -0.0245 -0.0051 39 O23 2px 0.3046 -0.8336 -0.0839 -0.5582 0.5266 -0.1424 -0.0239 -0.1148 0.0556 0.0543 40 O23 2px -0.1189 2.1551 0.0080 -1.3348 -0.0480 1.8429 0.2923 0.4631 -1.5366 0.6207 41 O23 2py 0.0547 -0.1653 0.0445 0.0996 0.0251 -0.0832 -0.0028 -0.0141 -0.0208 -0.0313 42 O23 2py -0.0879 0.4191 -0.1810 -0.8383 0.1165 -0.0393 -0.0968 0.0948 -0.0396 0.2289 43 O23 2py -0.0696 -1.2627 -0.9832 1.1438 0.0215 -0.6618 0.9632 1.3859 -2.6763 0.1749 44 O23 2pz 0.3240 0.0635 -0.0323 0.2004 -0.0436 0.1556 -0.0007 -0.0150 0.0310 -0.0397 45 O23 2pz -0.8168 -0.1815 -0.1725 -1.0476 0.2367 -0.9504 -0.0476 0.0580 -0.1018 0.2793 46 O23 2pz 3.0527 0.6085 -2.5639 0.8085 -3.8468 -0.7836 -0.7890 -0.3363 0.7806 -0.3049 47 O23 3d2- 0.0187 0.0895 0.0507 -0.0206 -0.0025 -0.1615 -0.0324 -0.0064 0.0104 0.0217 48 O23 3d1- 0.1795 0.0051 -0.1185 -0.1519 -0.0213 -0.0637 -0.0278 0.0394 0.0600 -0.0074 49 O23 3d0 -0.0540 -0.0136 0.0799 0.0486 -0.0339 -0.0393 -0.0516 0.0008 0.0124 0.0027 50 O23 3d1+ 0.0635 0.0367 -0.1358 -0.0292 0.1267 -0.0494 -0.0825 -0.0882 -0.0385 0.0179 51 O23 3d2+ 0.0757 0.1790 0.0414 -0.2241 0.0391 0.0803 0.0201 -0.0157 0.0011 -0.0053 52 N12 1s -0.0029 -0.0045 0.0348 0.0279 -0.0703 0.0937 0.6499 0.2805 -0.8013 -0.2134 53 N12 2px -0.0911 -0.1670 0.0945 -0.1639 -0.2782 -0.2905 0.1530 -0.6957 -0.2163 -0.0817 54 N12 2px -0.0713 -0.3583 0.1283 -0.0696 -0.7442 -0.9920 -0.1940 1.1574 0.1493 0.1987 55 N12 2py -0.0887 0.0716 0.1248 0.2278 -0.1866 0.2856 0.2558 0.2847 0.2415 -0.1168 56 N12 2py 0.2241 0.2142 -0.1441 -0.0999 -0.2147 -0.0061 -0.2141 -0.3738 -0.5679 0.2051 57 N12 2pz 0.1012 0.0190 -0.1831 -0.1173 0.3897 -0.0084 -0.2749 0.2081 -0.3156 0.1511 58 N12 2pz 0.2393 0.0397 -0.2089 -0.6803 1.0570 -0.1287 0.6308 -0.2126 0.2005 -0.2479 59 N3 2py 0.0408 -0.0863 -0.0297 0.2963 0.1083 0.3935 -0.1631 -0.3349 -0.1750 0.0810 60 N3 2py 0.2490 -0.1416 -0.2039 0.0567 0.5047 0.8192 0.3048 0.4504 0.3858 -0.2038 61 N45 1s 0.0321 0.0043 -0.0554 -0.0071 -0.0079 -0.0050 -0.0953 0.0639 -0.2376 -1.2969 62 N45 2px 0.1566 -0.4059 -0.1319 0.0411 0.2680 -0.0474 0.4513 0.1387 0.2802 -0.1105 63 N45 2px 0.0072 -0.3688 0.0224 0.4441 0.9581 -0.2971 -0.6840 -0.1770 -0.4203 -0.0226 64 N45 2py -0.4602 0.1634 -0.4184 -0.2036 0.0002 0.0613 -0.1215 -0.1608 -0.0743 -0.2844 65 N45 2py -0.4220 0.1360 0.1843 0.0282 0.1369 -0.0161 0.1416 0.2035 0.0979 0.1104 66 N45 2pz -0.4542 -0.0930 -0.3412 -0.1447 0.2174 -0.0259 0.2978 -0.1491 0.2004 -0.0574 67 N45 2pz -0.4716 -0.0847 -0.7893 -0.1612 0.7126 -0.1147 -0.3776 0.2163 -0.2829 0.3589 68 N6 2py -0.2475 -0.2640 -0.1039 -0.1217 -0.2400 0.0562 -0.3994 0.2591 -0.0153 -0.0294 69 N6 2py -0.1107 -0.2244 0.0629 -0.3585 -0.7612 0.2512 0.5917 -0.3658 0.0483 0.0452 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0376 0.0002 0.0303 -0.0231 0.0535 -0.0115 -0.2319 0.9583 -0.7672 2 FE1 2py -0.0013 -0.0002 0.0063 -0.0123 0.0075 -0.0114 -0.1407 0.6643 -0.5403 3 FE1 2py -0.0533 0.0009 0.0287 0.0028 0.0613 0.0248 0.0451 -0.4004 0.3454 4 FE1 2py 0.3789 0.0036 -0.2556 -0.3302 -0.7633 0.5049 0.6675 0.1108 -0.5064 5 FE1 2py 0.0137 -0.0168 0.6034 0.6264 0.6610 -3.0134 2.0209 0.0797 -0.5782 6 FE1 3d2- -0.0047 -0.0001 -0.0039 0.0051 -0.0048 -0.0050 0.0029 -0.0031 0.0022 7 FE1 3d2- 0.0267 0.0012 0.0217 -0.0329 0.0686 0.0447 -0.0322 0.0442 -0.0166 8 FE1 3d2- -0.8406 -0.0333 1.3557 0.4837 -0.2603 0.9366 -0.7443 -0.0990 0.3329 9 FE1 3d1- -0.0071 0.0010 -0.0045 -0.0016 0.0009 -0.0024 0.0031 -0.0058 0.0013 10 FE1 3d1- 0.0258 -0.0074 0.0734 0.0400 0.0197 0.0429 -0.0584 0.0599 -0.0077 11 FE1 3d1- -0.3553 0.0725 -1.0496 -0.6253 1.0797 0.3702 -0.1908 -0.0310 0.1947 12 FE1 4f3- 0.0001 -0.0102 0.0000 -0.0004 -0.0008 -0.0002 -0.0012 0.0000 0.0003 13 FE1 4f2- 0.0146 0.0001 -0.0007 0.0019 -0.0109 -0.0044 0.0020 -0.0035 -0.0007 14 FE1 4f1- 0.0012 0.0001 -0.0038 -0.0039 0.0062 0.0050 0.0004 -0.0018 0.0006 15 FE2 2py -0.0136 -0.0015 -0.0010 0.0361 -0.0148 -0.0172 0.1846 0.7977 0.9410 16 FE2 2py -0.0055 0.0014 -0.0024 -0.0017 -0.0035 -0.0142 0.0993 0.5410 0.6523 17 FE2 2py 0.0003 -0.0053 0.0042 0.0502 -0.0089 0.0148 -0.0066 -0.3060 -0.3990 18 FE2 2py -0.3294 0.0333 -0.1014 -0.5255 0.0759 0.4968 -0.1291 0.1197 0.4292 19 FE2 2py -0.3131 0.0063 -0.3099 0.2452 -0.3062 -0.6585 -3.1308 -0.1588 0.8312 20 FE2 3d2- 0.0029 0.0014 -0.0031 -0.0035 0.0054 0.0012 -0.0031 -0.0010 0.0007 21 FE2 3d2- 0.0050 -0.0069 0.0232 0.0268 -0.0483 -0.0148 0.0067 0.0103 -0.0026 22 FE2 3d2- -0.3471 0.0414 -0.5886 -0.4806 1.0151 0.1323 0.8325 -0.0326 -0.2102 23 FE2 3d1- -0.0086 -0.0014 -0.0065 0.0036 0.0014 -0.0009 0.0009 0.0032 -0.0020 24 FE2 3d1- 0.0393 0.0056 0.0577 -0.0086 -0.0267 0.0318 0.0016 -0.0220 0.0065 25 FE2 3d1- -0.6825 0.0194 -0.8288 -0.4052 0.8384 -0.2724 -0.7779 -0.0372 0.4154 26 FE2 4f3- 0.0007 -0.0235 0.0007 -0.0014 -0.0001 0.0002 -0.0007 0.0000 0.0002 27 FE2 4f2- 0.0056 0.0007 0.0067 -0.0026 -0.0044 -0.0030 -0.0078 0.0001 -0.0001 28 FE2 4f1- -0.0066 -0.0008 0.0007 0.0085 -0.0026 0.0049 0.0015 -0.0009 0.0025 29 H23 1s 0.4405 0.0040 -0.1301 0.3983 0.1124 -0.0588 -0.1560 -0.0263 0.0289 30 H23 1s -2.2785 -0.0002 0.4059 -2.4843 -1.0656 1.3892 1.2686 -0.1738 -0.1954 31 O1 2py 0.0067 0.0012 0.0036 -0.0086 -0.0066 0.0144 -0.0040 -0.0019 0.0057 32 O1 2py -0.0249 0.0285 -0.0697 0.0420 0.0840 -0.1284 0.0231 -0.0002 -0.0152 33 O1 2py 0.5479 -0.3714 -0.2100 -0.5281 -0.5219 0.9516 0.3120 0.0184 -0.1301 34 O1 3d2- 0.0004 0.0198 0.0014 0.0093 -0.0039 -0.0297 -0.0044 0.0024 0.0019 35 O1 3d1- -0.0003 -0.0080 -0.0093 -0.0152 0.0122 -0.0002 0.0027 0.0013 0.0061 36 O23 1s 0.3386 0.0003 -0.1708 0.0141 -0.1191 -0.4092 -0.0489 0.0026 0.0333 37 O23 1s 1.3587 -0.0042 -0.7313 0.3344 -0.4680 -1.4271 -0.1780 0.1238 -0.0321 38 O23 2px -0.0025 -0.0009 -0.0028 0.0195 0.0183 -0.0168 -0.0008 0.0278 -0.0140 39 O23 2px -0.0729 0.0586 0.0468 -0.1823 -0.2344 0.1572 0.0877 -0.1162 0.0374 40 O23 2px -1.7370 -0.6756 0.4395 -1.2073 -0.1429 1.5497 0.6018 -0.0756 -0.0167 41 O23 2py 0.0182 -0.0022 -0.0008 0.0174 0.0182 0.0025 -0.0087 0.0449 -0.0137 42 O23 2py -0.2038 -0.0212 -0.0437 -0.2519 -0.2321 0.0037 0.1923 -0.2037 0.0384 43 O23 2py -1.8624 0.4025 0.2747 -2.9400 -1.3554 4.6261 1.7180 -0.0877 -0.3123 44 O23 2pz 0.0095 0.0037 0.0300 -0.0248 0.0046 -0.0185 -0.0332 0.0149 0.0072 45 O23 2pz 0.0237 -0.0175 -0.3005 0.0905 -0.2099 0.0312 0.1925 -0.0809 -0.1121 46 O23 2pz 0.7650 0.1302 0.0403 -0.7035 2.2243 -0.1925 2.3855 0.0783 -0.8640 47 O23 3d2- -0.0097 -0.0189 -0.0131 -0.0016 0.0000 -0.0208 0.0017 -0.0284 0.0272 48 O23 3d1- 0.0249 0.0103 0.0109 0.0018 0.0100 0.0089 0.0511 -0.0404 0.0073 49 O23 3d0 0.0436 0.0030 -0.0339 -0.0063 0.0144 0.0100 -0.0225 0.0082 0.0111 50 O23 3d1+ 0.0139 -0.0152 0.0161 0.0162 -0.0072 0.0065 0.0250 -0.0248 -0.0027 51 O23 3d2+ 0.0043 -0.0371 0.0114 0.0055 -0.0025 -0.0238 -0.0075 0.0190 -0.0128 52 N12 1s 0.9281 -0.0323 0.0888 0.2522 -0.0641 -0.2840 0.1870 -0.0081 -0.0602 53 N12 2px 0.0277 -0.2955 0.4003 0.1154 -0.0260 0.0646 -0.0270 -0.0064 -0.0034 54 N12 2px 0.0994 0.5901 -1.2631 -0.4383 0.0773 -0.1626 0.0987 0.0550 -0.0483 55 N12 2py 0.0620 0.1595 -0.0645 -0.0572 -0.4715 -0.2070 0.1127 0.0221 -0.0487 56 N12 2py 0.1342 -0.3095 0.0890 0.0806 0.9811 0.9748 -0.4337 -0.0305 0.1174 57 N12 2pz 0.1517 0.0056 -0.2181 0.0704 0.5662 -0.0539 0.0243 0.0054 0.0027 58 N12 2pz -0.0519 -0.0345 0.5834 -0.0894 -1.6672 0.6012 -0.2688 0.0182 -0.0307 59 N3 2py 0.0237 -0.1675 -0.3735 -0.1623 -0.1969 -0.1524 0.0709 0.0169 -0.0201 60 N3 2py -0.0334 0.3207 1.1367 0.4981 0.3984 0.6215 -0.2814 -0.0631 0.0955 61 N45 1s -0.4190 -0.0823 -0.3506 0.2082 0.0479 -0.0771 -0.3110 -0.0425 0.0683 62 N45 2px -0.0899 -0.6512 -0.1810 -0.1304 0.2206 -0.0285 0.0367 -0.0063 0.0060 63 N45 2px 0.2864 1.0724 0.6036 0.3605 -0.7384 0.1495 -0.0258 0.0571 -0.0139 64 N45 2py 0.1318 0.4081 0.1107 -0.3882 0.0625 -0.1406 -0.2185 -0.0041 0.0731 65 N45 2py -0.2749 -0.6961 -0.2631 0.6733 -0.0807 0.5602 0.9499 0.0428 -0.2566 66 N45 2pz 0.1978 0.0684 0.0729 -0.6342 0.2523 -0.1099 -0.0202 -0.0121 0.0246 67 N45 2pz -0.1404 -0.1237 0.1053 1.3891 -0.8270 0.1127 -0.2778 -0.0133 -0.0733 68 N6 2py 0.1840 -0.3555 0.2385 -0.1622 -0.1358 -0.0497 -0.1516 0.0035 0.0365 69 N6 2py -0.4451 0.5979 -0.6994 0.1680 0.5566 0.1576 0.5182 -0.0281 -0.1268 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.0758 2.1896 0.4738 0.9469 1.8369 3.6722 0.0629 0.0315 0.0625 0.0311 2px 2.0684 2.2296 0.0000 0.0000 1.5309 3.6281 0.6184 0.3425 0.5438 1.1275 2pz 2.2519 2.5131 0.0000 0.0000 1.7284 3.4496 1.2403 1.5907 1.1341 0.5773 3d0 1.9469 1.0682 0.0000 0.0000 0.0050 0.0099 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1038 1.2339 0.0000 0.0000 0.0041 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0730 1.0850 0.0000 0.0000 0.0080 0.0092 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0024 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0022 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0022 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0646 2.2150 0.0000 0.0000 1.9224 3.2504 1.8598 -0.0124 1.6806 -0.0200 3d2- 1.0573 1.0828 0.0000 0.0000 0.0035 0.0135 0.0000 0.0000 0.0000 0.0000 3d1- 1.1062 1.2243 0.0000 0.0000 0.0031 0.0077 0.0000 0.0000 0.0000 0.0000 4f3- 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0022 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0024 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.7639 14.8553 0.4738 0.9469 7.0423 14.0472 3.7813 1.9524 3.4209 1.7159 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.15100298 0.00000000 -19.75666495 Total nuclear -0.00113384 0.00000000 15.87369830 Total 0.14986914 0.00000000 -3.88296665 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.05245697 0.00000000 0.82758564 -215.23877730 0.00000000 -462.01693263 Total nuclear 184.04612900 0.00000000 -0.00060993 184.03777158 0.00000000 465.42392875 Total -31.00632797 0.00000000 0.82697571 -31.20100571 0.00000000 3.40699612 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 123.57539799 0.00000000 1.24137846 123.29591751 0.00000000 -246.87131550 Total nuclear -140.68472117 0.00000000 -0.00091489 -140.69725729 0.00000000 281.38197846 Total -17.10932318 0.00000000 1.24046357 -17.40133978 0.00000000 34.51066296 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations13135.9816514.01 Properties 645.80 695.00 Gradients 0.00 0.00 Total time15587.7819905.47 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 38.91 4.00 77.81 2.00 38.91 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 200.79 27.00 174.40 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 17233.0023342245.59 8185.0010766134.55 60 LUSCR2 22974.69 3672.00 797218.11 126.00 21535.78 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 35610.0026698235.02 13105.0011052233.77 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1480.70 0.09 SIGMA1 14163 12.39 0.00 CNTRCT 390 145.22 0.01 SBDIAG 1 5454.57 0.35 PCG 1 346.57 0.02 SIGMA 12 7085.40 0.45 DIADNS 26 365.89 0.02 TRDNS2O 1 205.86 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 15587.79 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Sun Dec 29 06:15:02 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Sun Dec 29 06:15:02 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe52/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe72 Taches=automolcas CurrDir=/home/yannick/calculs/Fe72 WorkDir=/work1/yannick/Fe72/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe72/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe72/molcas/Fe72.returncode --- Start Module: automolcas at Sun Dec 29 00:05:38 CET 2002 Input File: /home/yannick/calculs/Fe72/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link RELAX /work1/yannick/Fe72/molcas/Fe72.Relax Making symbolic link ONEREL /work1/yannick/Fe72/molcas/Fe72.OneRel Making symbolic link COMREL /work1/yannick/Fe72/molcas/Fe72.ComRel Making symbolic link BASINT /work1/yannick/Fe72/molcas/Fe72.BasInt Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link SYMINFO /work1/yannick/Fe72/molcas/Fe72.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe72/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe72/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe72/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe72/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe72/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe72/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe72/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe72/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe72/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe72/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe72/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe72/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Making symbolic link returncode /work1/yannick/Fe72/molcas/Fe72.returncode --- Start Module: seward at Sun Dec 29 00:05:39 CET 2002 Input File: yannick.temp_interpret.30829 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sun Dec 29 2002 at 00:05:39 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.7558903954 H23 -2.4500297442 -4.2435686800 0.7558903954 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.7558903954 O23 -1.4874033256 -2.5760744676 0.7558903954 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.755890 2.593000 0.000000 0.400000 4 H23 -2.450030 -4.243569 0.755890 -1.296500 -2.245600 0.400000 5 H23 -2.450030 4.243569 0.755890 -1.296500 2.245600 0.400000 6 O1 2.974618 0.000000 0.755890 1.574100 0.000000 0.400000 7 O23 -1.487403 -2.576074 0.755890 -0.787100 -1.363200 0.400000 8 O23 -1.487403 2.576074 0.755890 -0.787100 1.363200 0.400000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.160276 5.814293 0.000000 4 H23 5.160270 5.814288 8.487148 0.000000 5 H23 5.160270 5.814288 8.487148 8.487137 0.000000 6 O1 3.386181 4.317844 1.925442 6.887284 6.887284 0.000000 7 O23 3.386207 4.317864 6.887368 1.925406 6.887248 5.152261 8 O23 3.386207 4.317864 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 5.934584 9.211354 5.934638 5.153417 10 N12 4.157378 7.928509 5.934584 5.934638 9.211354 5.153417 11 N3 4.157432 7.928538 9.211420 5.934617 5.934617 7.529059 12 N45 7.928509 4.157378 7.052099 9.968041 7.052144 6.408628 13 N45 7.928509 4.157378 7.052099 7.052144 9.968041 6.408628 14 N6 7.928538 4.157432 9.968102 7.052127 7.052127 8.437982 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.529028 5.153515 0.000000 10 N12 5.153515 7.529028 5.847568 0.000000 11 N3 5.153416 5.153416 5.847684 5.847684 0.000000 12 N45 8.437954 6.408707 9.599808 11.240568 11.240628 0.000000 13 N45 6.408707 8.437954 11.240568 9.599808 11.240628 5.847568 14 N6 6.408627 6.408627 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.730701 3.076792 0.000000 4 H23 2.730698 3.076789 4.491206 0.000000 5 H23 2.730698 3.076789 4.491206 4.491200 0.000000 6 O1 1.791890 2.284905 1.018900 3.644594 3.644594 0.000000 7 O23 1.791904 2.284916 3.644639 1.018881 3.644575 2.726459 8 O23 1.791904 2.284916 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.140447 4.874439 3.140476 2.727071 10 N12 2.199990 4.195587 3.140447 3.140476 4.874439 2.727071 11 N3 2.200019 4.195602 4.874474 3.140465 3.140465 3.984207 12 N45 4.195587 2.199990 3.731810 5.274861 3.731834 3.391300 13 N45 4.195587 2.199990 3.731810 3.731834 5.274861 3.391300 14 N6 4.195602 2.200019 5.274893 3.731825 3.731825 4.465188 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 3.984190 2.727123 0.000000 10 N12 2.727123 3.984190 3.094400 0.000000 11 N3 2.727071 2.727071 3.094461 3.094461 0.000000 12 N45 4.465173 3.391342 5.080000 5.948253 5.948285 0.000000 13 N45 3.391342 4.465173 5.948253 5.080000 5.948285 3.094400 14 N6 3.391300 3.391300 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 376.23885575 au Total Nuclear Potential Energy 376.23885575 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124976077 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 56.20 0.02 ONEEL_ 11 140.29 0.04 M1INT 336 0.19 0.00 DRV2EL 1 2560.09 0.74 SORT2 1 675.13 0.20 - - - - - - - - - - - - - - - - - - - - - - - - Total 3439.01 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40182.00 909722.53 50 TEMP01 338048.00 5282.00 338048.00 174159.00 675802.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357538.00 5718251.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2560.08 k2 3.57 Seward 3439.01 Communication 0.00 Elapsed times: 1 k4 4156.12 k2 3.73 Seward 15739.09 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70831. AO_ShlQ_Proc 70588. AO_ShlQ_Skip 243. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Sun Dec 29 00:31:53 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link RELAX /work1/yannick/Fe72/molcas/Fe72.Relax Making symbolic link EXTRACT /work1/yannick/Fe72/molcas/Fe72.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe72/molcas/Fe72.JobIph Making symbolic link VBWFN /work1/yannick/Fe72/molcas/Fe72.VbWfn Making symbolic link TRAINT /work1/yannick/Fe72/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe72/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe72/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe72/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe72/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe72/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe72/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe72/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe72/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe72/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe72/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe72/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe72/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe72/molcas/Fe72.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe72/molcas/Fe72.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe72/molcas/Fe72.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe72/molcas/Fe72.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe72/molcas/Fe72.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe72/molcas/Fe72.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe72/molcas/Fe72.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe72/molcas/Fe72.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe72/molcas/Fe72.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe72/molcas/Fe72.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe72/molcas/Fe72.GV.off Making symbolic link GV1.off /work1/yannick/Fe72/molcas/Fe72.GV1.off Existing file returncode --- Start Module: rasscf at Sun Dec 29 00:31:57 CET 2002 Input File: yannick.temp_interpret.28433 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sun Dec 29 2002 at 00:31:58 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sun Dec 29 00:05:45 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.75589 4 H23 -2.45003 -4.24357 0.75589 5 O1 2.97462 0.00000 0.75589 6 O23 -1.48740 -2.57607 0.75589 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.75589 12 O23 -1.48740 2.57607 0.75589 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 376.238856 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 216 Number of determinants 222 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 7 1 -303.46957336 0.00E+00 9 113 1 0.61E-01 -0.11E-01 1.03 0.00 SX NO 14.68 2 39 7 1 -303.47071804 -0.11E-02 19 56 1 -0.56E-02 0.48E-02 1.02 1.51 QN YES 7.49 3 1 6 1 -303.47108347 -0.37E-03 9 113 1 -0.88E-02 -0.24E-02 1.02 1.12 QN YES 7.29 4 3 6 1 -303.47111904 -0.36E-04 9 113 1 -0.30E-02 -0.14E-02 1.02 1.56 LS YES 6.87 5 4 6 1 -303.47112647 -0.74E-05 17 72 1 -0.81E-03 -0.33E-02 1.02 1.28 QN YES 6.71 6 5 6 1 -303.47113349 -0.70E-05 9 113 1 0.89E-03 -0.15E-02 1.02 1.45 LS YES 7.30 7 1 6 1 -303.47113429 -0.80E-06 9 113 1 0.12E-02 0.16E-02 1.02 1.03 QN YES 7.56 8 5 5 1 -303.47113548 -0.12E-05 9 113 1 0.32E-03 0.11E-02 1.02 1.68 LS YES 7.76 9 1 5 1 -303.47113576 -0.29E-06 9 113 1 -0.25E-03 0.12E-02 1.02 1.21 QN YES 7.88 10 5 5 1 -303.47113605 -0.29E-06 9 113 1 -0.25E-03 0.63E-03 1.02 1.37 QN YES 7.91 11 5 5 1 -303.47113612 -0.74E-07 16 95 1 -0.43E-04 0.11E-03 1.02 1.27 QN YES 7.89 12 5 4 1 -303.47113614 -0.16E-07 9 113 1 0.27E-04 0.15E-03 1.02 1.36 QN YES 7.90 13 6 4 1 -303.47113614 -0.54E-08 9 113 1 0.21E-04 0.19E-03 1.02 1.30 QN YES 7.75 14 5 4 1 -303.47113615 -0.15E-08 16 95 1 0.69E-05 -0.14E-03 1.02 1.35 QN YES 7.90 15 5 3 1 -303.47113615 -0.45E-09 9 113 1 -0.28E-05 -0.76E-04 1.02 1.31 QN YES 7.75 Convergence after 15 iterations 16 1 3 1 -303.47113615 -0.12E-09 9 113 1 -0.27E-05 -0.76E-04 1.02 1.31 QN YES 7.53 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.471136 conf/sym 111111 2222 Coeff Weight 1 22uuu0 uuuu -0.31490 0.09917 3 u22uu0 uuuu 0.07475 0.00559 15 u2u20u uuuu -0.32674 0.10676 20 220uuu uuuu 0.05356 0.00287 22 u2duuu uuuu 0.17330 0.03003 25 022uuu uuuu -0.05321 0.00283 27 u2uduu uuuu 0.16286 0.02652 38 u2uudu uuuu -0.11540 0.01332 42 u2u02u uuuu 0.34754 0.12078 73 u2uuuu 2uu0 -0.33576 0.11273 77 u2uuuu u20u -0.34760 0.12083 79 u2uuud uuuu 0.15922 0.02535 80 u2uuuu duuu -0.05928 0.00351 84 u2uuuu u02u 0.32728 0.10711 89 u2uuuu 0uu2 0.33597 0.11287 149 u20uu2 uuuu -0.07447 0.00555 152 02uuu2 uuuu -0.31119 0.09684 Natural orbitals and occupation numbers for root 1 sym 1: 1.003183 1.998609 1.000097 0.985968 1.014086 0.998052 sym 2: 0.999857 1.013745 0.986259 1.000143 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 216 Number of determinants 222 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.47113615 RASSCF energy -303.47113615 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.634E-04 Max non-diagonal density matrix element -0.760E-04 Maximum BLB matrix element -0.274E-05 (orbital pair 9, 113 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.47113615 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.9092 -4.4861 -3.3322 -3.3314 -2.9322 -2.9314 -1.5444 -1.5284 -0.9589 -0.9247 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0002 0.4295 -0.0007 -0.0001 0.0007 -0.0029 0.0314 0.0038 -0.0408 -0.0385 2 FE1 1s -0.0004 0.7554 -0.0010 -0.0001 0.0013 -0.0060 0.0670 0.0081 -0.0842 -0.0863 3 FE1 1s -0.0005 0.5156 -0.0018 -0.0003 0.0009 -0.0020 0.0417 0.0050 -0.0780 -0.0488 4 FE1 1s 0.0010 0.0326 0.0039 0.0003 -0.0010 0.0033 -0.0686 -0.0083 0.0441 -0.0406 5 FE1 1s -0.0013 -0.0147 0.0334 0.0071 0.0022 -0.0107 0.0247 0.0077 0.0406 -0.3146 6 FE1 1s 0.0004 0.0005 0.0034 0.0005 0.0001 -0.0020 0.0041 0.0010 0.0314 -0.0881 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1082 -0.0226 0.0011 -0.0087 -0.0005 -0.0005 8 FE1 2px 0.0000 0.0004 0.0001 -0.0005 -0.7158 -0.1494 0.0074 -0.0603 -0.0037 -0.0033 9 FE1 2px 0.0001 0.0001 0.0000 0.0002 -0.3888 -0.0805 0.0030 -0.0234 -0.0021 -0.0022 10 FE1 2px -0.0004 0.0001 0.0007 -0.0040 -0.0065 -0.0014 -0.0019 0.0175 0.0010 0.0058 11 FE1 2px -0.0006 0.0003 0.0002 -0.0003 -0.0005 -0.0004 0.0006 -0.0018 0.0006 0.0044 12 FE1 2pz 0.0000 -0.0005 -0.0006 -0.0001 0.0223 -0.1074 -0.0067 -0.0008 0.0088 0.0048 13 FE1 2pz -0.0002 -0.0033 -0.0037 -0.0006 0.1476 -0.7107 -0.0465 -0.0057 0.0621 0.0341 14 FE1 2pz 0.0001 -0.0015 -0.0027 -0.0004 0.0824 -0.3938 -0.0198 -0.0022 0.0308 0.0031 15 FE1 2pz -0.0019 -0.0087 -0.0066 -0.0003 0.0024 -0.0108 0.0071 0.0002 -0.0519 0.1890 16 FE1 2pz -0.0010 0.0018 -0.0082 -0.0013 -0.0004 0.0041 -0.0085 -0.0024 -0.0356 0.1818 17 FE1 3d0 0.0024 0.0193 0.0004 0.0002 0.0033 -0.0097 0.0104 0.0049 0.0068 -0.0360 18 FE1 3d0 0.0014 0.0134 0.0034 0.0005 0.0017 -0.0040 0.0048 0.0021 0.0126 -0.0257 19 FE1 3d0 0.0013 0.0045 -0.0048 -0.0012 0.0005 -0.0012 -0.0028 -0.0010 0.0245 -0.0844 20 FE1 3d1+ -0.0002 -0.0016 0.0000 -0.0001 -0.0002 0.0013 0.0020 -0.0206 -0.0022 0.0007 21 FE1 3d1+ -0.0001 -0.0010 0.0000 0.0005 0.0002 0.0010 0.0012 -0.0118 -0.0007 0.0001 22 FE1 3d1+ 0.0008 0.0001 -0.0006 0.0004 -0.0005 -0.0005 0.0000 0.0034 -0.0006 -0.0022 23 FE1 3d2+ 0.0000 -0.0002 0.0000 0.0000 0.0023 0.0005 -0.0023 0.0197 0.0015 0.0011 24 FE1 3d2+ -0.0002 0.0000 0.0001 -0.0001 0.0003 -0.0001 -0.0008 0.0103 -0.0004 0.0003 25 FE1 3d2+ 0.0010 -0.0003 -0.0001 -0.0038 -0.0005 0.0005 -0.0007 0.0046 0.0020 -0.0068 26 FE1 4f0 0.0000 -0.0001 -0.0002 0.0000 0.0010 -0.0026 -0.0014 -0.0002 0.0010 0.0015 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0038 0.0014 0.0000 0.0005 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0002 -0.0017 -0.0001 0.0000 29 FE1 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 -0.0017 -0.0002 0.0014 0.0018 30 FE2 1s 0.4368 0.0000 0.0022 0.0003 0.0002 -0.0008 0.0122 0.0015 -0.0542 0.0455 31 FE2 1s 0.7807 -0.0001 0.0038 0.0007 0.0002 -0.0009 0.0259 0.0032 -0.1175 0.0936 32 FE2 1s 0.5030 0.0007 0.0044 0.0004 0.0008 -0.0035 0.0216 0.0027 -0.1056 0.1072 33 FE2 1s 0.0065 -0.0051 -0.0020 0.0005 -0.0017 0.0066 -0.0698 -0.0086 0.2239 -0.1011 34 FE2 1s -0.0026 0.0056 -0.0371 -0.0070 -0.0019 0.0107 -0.0140 -0.0063 -0.1033 0.3426 35 FE2 1s 0.0005 -0.0001 -0.0033 -0.0008 -0.0001 0.0012 -0.0018 -0.0007 -0.0046 0.0568 36 FE2 2px 0.0000 0.0000 0.0176 -0.1115 0.0001 0.0000 0.0003 -0.0022 0.0000 -0.0004 37 FE2 2px 0.0000 0.0000 0.1172 -0.7414 0.0008 0.0002 0.0020 -0.0159 0.0000 -0.0030 38 FE2 2px 0.0000 0.0000 0.0596 -0.3765 0.0004 0.0001 0.0005 -0.0034 0.0002 -0.0015 39 FE2 2px -0.0001 -0.0002 0.0001 0.0029 -0.0002 -0.0002 -0.0036 0.0252 0.0006 0.0053 40 FE2 2px 0.0006 -0.0001 -0.0008 0.0009 0.0000 0.0001 0.0001 -0.0010 0.0005 0.0014 41 FE2 2pz -0.0003 0.0000 0.1114 0.0176 0.0002 -0.0010 0.0030 0.0004 -0.0019 -0.0090 42 FE2 2pz -0.0022 -0.0001 0.7405 0.1172 0.0015 -0.0070 0.0215 0.0026 -0.0136 -0.0647 43 FE2 2pz -0.0022 0.0001 0.3787 0.0599 0.0008 -0.0037 0.0065 0.0009 0.0165 -0.0536 44 FE2 2pz -0.0006 -0.0042 -0.0148 -0.0022 -0.0018 0.0074 -0.0390 -0.0059 -0.0531 0.3022 45 FE2 2pz -0.0001 0.0011 -0.0115 -0.0025 -0.0003 0.0017 -0.0051 -0.0018 -0.0839 0.2221 46 FE2 3d0 0.0002 0.0032 -0.0020 -0.0003 0.0003 -0.0007 -0.0035 -0.0001 0.0234 0.0123 47 FE2 3d0 0.0006 0.0009 -0.0029 -0.0006 -0.0009 0.0040 -0.0052 -0.0006 0.0166 0.0151 48 FE2 3d0 -0.0048 -0.0005 -0.0042 0.0025 0.0003 -0.0011 0.0008 0.0002 -0.0252 0.0691 49 FE2 3d1+ 0.0000 -0.0001 -0.0001 0.0011 0.0000 0.0000 -0.0015 0.0126 0.0032 -0.0022 50 FE2 3d1+ 0.0002 0.0000 -0.0004 0.0016 -0.0006 -0.0001 -0.0013 0.0122 0.0025 -0.0032 51 FE2 3d1+ 0.0005 -0.0002 -0.0007 0.0028 0.0001 0.0000 -0.0009 0.0051 0.0023 -0.0029 52 FE2 3d2+ 0.0000 0.0000 0.0002 -0.0008 0.0000 0.0000 -0.0007 0.0066 0.0010 -0.0016 53 FE2 3d2+ 0.0001 0.0000 -0.0001 -0.0001 -0.0002 -0.0001 -0.0006 0.0062 0.0004 -0.0013 54 FE2 3d2+ -0.0002 0.0001 0.0000 0.0010 0.0003 0.0001 -0.0009 0.0042 0.0059 -0.0088 55 FE2 4f0 0.0001 0.0001 -0.0002 0.0000 0.0000 0.0001 0.0002 0.0000 0.0005 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0005 0.0002 -0.0002 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0005 0.0003 -0.0005 58 FE2 4f3+ 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0003 59 H1 1s 0.0002 0.0006 0.0003 0.0000 0.0004 -0.0002 -0.0726 0.0845 -0.1186 -0.0674 60 H1 1s 0.0003 -0.0003 0.0007 0.0009 0.0015 -0.0010 -0.0049 0.0095 -0.0377 -0.0423 61 H23 1s 0.0002 0.0006 0.0006 0.0001 -0.0002 -0.0005 -0.1120 -0.1067 -0.2146 -0.1184 62 H23 1s 0.0011 -0.0011 0.0020 -0.0013 -0.0004 -0.0027 -0.0080 -0.0111 -0.0628 -0.0816 63 O1 1s -0.0001 -0.0012 0.0005 0.0003 0.0107 -0.0038 0.2923 -0.3282 -0.0058 -0.0214 64 O1 1s 0.0000 -0.0007 0.0043 -0.0010 -0.0072 -0.0007 -0.3461 0.3915 0.0195 0.0362 65 O1 2px 0.0001 -0.0008 -0.0004 0.0005 0.0088 -0.0035 -0.0143 0.0249 -0.2497 -0.1528 66 O1 2px -0.0006 0.0009 -0.0042 0.0003 0.0021 -0.0005 -0.0022 0.0052 -0.2040 -0.1265 67 O1 2px -0.0005 0.0030 -0.0002 -0.0001 0.0001 0.0012 -0.0190 0.0119 -0.0281 -0.0040 68 O1 2pz 0.0000 0.0034 -0.0008 0.0007 -0.0051 -0.0008 -0.0035 0.0048 -0.0330 0.0733 69 O1 2pz 0.0005 0.0034 -0.0028 0.0025 -0.0021 -0.0017 -0.0030 0.0000 -0.0288 0.0692 70 O1 2pz 0.0015 0.0020 -0.0045 0.0013 0.0003 0.0028 -0.0008 -0.0003 0.0329 -0.0548 71 O1 3d0 0.0000 0.0000 0.0004 -0.0004 -0.0001 -0.0008 0.0042 -0.0045 0.0058 0.0009 72 O1 3d1+ 0.0001 -0.0005 0.0010 -0.0007 0.0009 0.0002 0.0020 -0.0017 0.0003 -0.0023 73 O1 3d2+ 0.0001 0.0005 0.0005 -0.0002 -0.0004 0.0006 -0.0121 0.0134 -0.0068 -0.0028 74 O23 1s -0.0001 -0.0030 0.0010 0.0000 -0.0070 -0.0133 0.4547 0.4187 -0.0031 -0.0391 75 O23 1s 0.0003 -0.0001 0.0075 0.0029 0.0074 0.0024 -0.5368 -0.4980 0.0314 0.0566 76 O23 2px 0.0000 0.0011 0.0003 0.0002 0.0006 0.0053 0.0084 0.0179 0.2288 0.1393 77 O23 2px 0.0005 -0.0005 0.0041 -0.0003 -0.0014 0.0001 -0.0003 0.0035 0.1859 0.1136 78 O23 2px 0.0015 -0.0032 0.0010 -0.0038 0.0022 -0.0006 0.0135 0.0111 0.0284 -0.0086 79 O23 2py 0.0000 0.0027 0.0005 0.0007 0.0062 0.0100 0.0174 0.0227 0.3879 0.2340 80 O23 2py 0.0009 0.0000 0.0068 0.0021 0.0034 0.0006 0.0027 0.0043 0.3172 0.1953 81 O23 2py 0.0002 -0.0050 0.0015 0.0005 -0.0001 -0.0027 0.0284 0.0149 0.0352 0.0109 82 O23 2pz 0.0001 0.0070 -0.0012 -0.0009 0.0054 0.0014 -0.0051 -0.0051 -0.0656 0.1375 83 O23 2pz 0.0006 0.0073 -0.0041 -0.0040 0.0036 -0.0019 -0.0047 0.0005 -0.0597 0.1365 84 O23 2pz 0.0040 0.0042 -0.0092 -0.0058 -0.0020 0.0049 0.0006 -0.0022 0.0649 -0.1227 85 O23 3d2- 0.0001 0.0008 0.0007 0.0002 -0.0007 0.0010 -0.0166 -0.0146 -0.0102 -0.0038 86 O23 3d1- -0.0003 0.0009 -0.0013 -0.0011 0.0012 0.0002 -0.0026 -0.0020 -0.0009 0.0039 87 O23 3d0 0.0001 0.0000 0.0005 0.0006 0.0006 -0.0013 0.0067 0.0058 0.0105 0.0007 88 O23 3d1+ -0.0001 0.0005 -0.0008 -0.0002 -0.0003 -0.0001 -0.0018 -0.0014 -0.0007 0.0024 89 O23 3d2+ 0.0000 -0.0005 -0.0004 -0.0005 -0.0014 -0.0009 0.0095 0.0093 0.0065 0.0025 90 N12 1s 0.0000 0.0012 0.0000 -0.0001 -0.0008 -0.0014 -0.0031 -0.0004 0.0076 0.0138 91 N12 2px 0.0000 0.0006 0.0000 0.0000 0.0004 0.0011 0.0043 0.0017 -0.0160 -0.0312 92 N12 2px -0.0001 0.0004 -0.0011 0.0003 0.0022 0.0016 0.0053 -0.0101 -0.0131 -0.0301 93 N12 2py 0.0001 0.0012 0.0000 0.0000 0.0010 0.0019 0.0078 0.0002 -0.0280 -0.0545 94 N12 2py 0.0006 0.0009 -0.0020 -0.0012 0.0006 0.0018 0.0060 0.0037 -0.0203 -0.0486 95 N12 2pz 0.0001 0.0015 0.0000 0.0000 0.0010 0.0011 0.0076 0.0005 -0.0237 -0.0466 96 N12 2pz -0.0001 -0.0002 0.0015 -0.0001 0.0004 0.0043 0.0039 0.0002 -0.0235 -0.0421 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0001 -0.0017 -0.0004 0.0033 0.0061 98 N3 2px 0.0000 -0.0002 0.0000 0.0000 0.0013 -0.0006 -0.0028 -0.0007 0.0084 0.0155 99 N3 2px 0.0000 -0.0021 0.0011 -0.0003 -0.0003 0.0010 0.0002 -0.0018 0.0016 0.0086 100 N3 2pz 0.0001 0.0012 0.0000 0.0000 -0.0011 0.0001 0.0052 0.0017 -0.0157 -0.0294 101 N3 2pz 0.0001 -0.0004 0.0005 0.0004 -0.0031 0.0015 0.0059 0.0031 -0.0181 -0.0295 102 N45 1s 0.0016 0.0001 -0.0018 -0.0015 0.0000 0.0001 -0.0013 -0.0005 0.0459 -0.0820 103 N45 2px 0.0001 -0.0004 0.0011 0.0009 0.0000 0.0001 0.0020 0.0009 -0.1115 0.2030 104 N45 2px -0.0020 -0.0003 0.0023 0.0024 0.0003 -0.0001 0.0033 -0.0037 -0.0880 0.1599 105 N45 2py 0.0001 -0.0006 0.0019 0.0018 -0.0001 0.0002 0.0036 0.0009 -0.1924 0.3501 106 N45 2py -0.0031 -0.0002 0.0035 0.0029 0.0001 -0.0003 0.0041 0.0032 -0.1424 0.2635 107 N45 2pz 0.0001 0.0003 -0.0015 -0.0015 0.0000 -0.0001 -0.0033 -0.0008 0.1561 -0.2817 108 N45 2pz -0.0007 0.0016 -0.0031 -0.0005 0.0001 -0.0004 0.0037 -0.0012 0.1633 -0.3202 109 N6 1s 0.0007 0.0000 -0.0011 0.0010 0.0000 0.0000 -0.0007 0.0002 0.0244 -0.0445 110 N6 2px 0.0000 0.0003 -0.0015 0.0015 0.0000 -0.0001 -0.0022 0.0005 0.1184 -0.2193 111 N6 2px 0.0014 0.0002 -0.0021 0.0013 0.0001 0.0002 -0.0027 -0.0004 0.0936 -0.1769 112 N6 2pz 0.0000 0.0001 -0.0010 0.0010 0.0000 0.0000 -0.0017 0.0002 0.0829 -0.1524 113 N6 2pz -0.0001 0.0006 -0.0019 0.0021 0.0001 -0.0002 0.0010 0.0016 0.0855 -0.1681 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9059 -0.8654 -0.8163 -0.7807 -0.7660 -0.7116 -0.6751 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0032 1.9986 1.0001 1 FE1 1s -0.0029 -0.0020 -0.0379 -0.0015 -0.0005 0.0115 0.0050 0.0041 0.0311 -0.0012 2 FE1 1s -0.0062 -0.0040 -0.0727 -0.0028 -0.0017 0.0107 0.0042 0.0087 0.0637 -0.0023 3 FE1 1s -0.0049 -0.0041 -0.0981 -0.0044 0.0006 0.0691 0.0330 0.0115 0.0551 -0.0040 4 FE1 1s -0.0034 0.0028 0.0921 0.0010 0.0184 0.0407 -0.0330 -0.0373 -0.2093 0.0171 5 FE1 1s 0.0027 -0.0964 -0.0575 0.0260 -0.0180 0.0391 0.1151 -0.0162 0.1701 -0.0053 6 FE1 1s -0.0002 -0.0055 0.0154 0.0036 -0.0067 0.0772 0.0637 -0.0075 -0.0177 0.0013 7 FE1 2px 0.0117 0.0026 -0.0011 0.0033 0.0101 0.0007 -0.0028 -0.0029 -0.0009 0.0000 8 FE1 2px 0.0829 0.0183 -0.0076 0.0238 0.0720 0.0047 -0.0200 -0.0211 -0.0066 -0.0003 9 FE1 2px 0.0380 0.0142 -0.0064 0.0075 0.0380 0.0153 -0.0393 -0.0011 -0.0021 0.0013 10 FE1 2px -0.0168 -0.0640 0.0118 -0.0527 -0.0303 0.0048 0.0022 0.0234 0.0018 -0.0062 11 FE1 2px -0.0137 0.0338 0.0237 0.0223 -0.1011 -0.0953 0.2240 -0.0270 -0.0003 -0.0022 12 FE1 2pz 0.0004 0.0000 -0.0048 -0.0004 0.0006 0.0081 0.0026 0.0004 -0.0007 0.0000 13 FE1 2pz 0.0027 0.0001 -0.0339 -0.0027 0.0041 0.0572 0.0182 0.0030 -0.0060 0.0004 14 FE1 2pz 0.0004 -0.0002 -0.0291 -0.0025 0.0045 0.0761 0.0254 -0.0012 -0.0070 0.0009 15 FE1 2pz 0.0082 -0.0016 0.0027 0.0038 -0.0218 -0.2955 -0.0669 0.0271 0.1486 -0.0178 16 FE1 2pz 0.0030 0.0202 0.0579 -0.0054 0.0094 -0.2610 -0.1603 0.0190 0.0214 -0.0050 17 FE1 3d0 -0.0228 -0.0076 -0.1167 -0.0018 -0.0130 -0.1032 -0.0498 -0.0782 -0.7897 0.0414 18 FE1 3d0 -0.0087 -0.0045 -0.0460 0.0002 -0.0059 -0.0260 -0.0105 -0.0430 -0.3341 0.0189 19 FE1 3d0 -0.0054 0.0141 0.0166 -0.0169 0.0392 0.1025 -0.0683 0.0003 -0.1120 0.0092 20 FE1 3d1+ 0.0668 0.0104 0.0063 0.0058 0.0005 -0.0147 0.0482 0.3529 0.0577 0.0835 21 FE1 3d1+ 0.0323 0.0091 0.0047 0.0052 -0.0110 -0.0201 0.0510 0.1156 0.0256 0.0295 22 FE1 3d1+ -0.0094 0.0643 -0.0110 0.0647 -0.0925 -0.0672 0.2410 -0.0634 -0.0037 -0.0054 23 FE1 3d2+ -0.0439 -0.0055 0.0022 -0.0833 0.0105 0.0041 -0.0177 -0.4178 0.0041 -0.0899 24 FE1 3d2+ -0.0183 -0.0080 0.0003 -0.0553 0.0227 0.0088 -0.0286 -0.1277 -0.0004 -0.0285 25 FE1 3d2+ -0.0362 0.0603 -0.0253 0.0009 0.0053 0.0617 -0.0862 0.0499 0.0087 0.0145 26 FE1 4f0 0.0001 0.0001 0.0017 0.0002 -0.0001 0.0016 0.0015 -0.0004 0.0013 0.0001 27 FE1 4f1+ -0.0015 0.0000 -0.0003 0.0014 0.0013 0.0001 0.0003 -0.0003 0.0000 0.0001 28 FE1 4f2+ 0.0029 0.0003 0.0001 0.0026 -0.0006 0.0001 -0.0015 -0.0002 0.0000 -0.0001 29 FE1 4f3+ 0.0001 0.0001 0.0021 0.0000 0.0002 0.0026 0.0010 -0.0004 -0.0009 0.0001 30 FE2 1s -0.0011 0.0028 0.0156 0.0005 0.0016 0.0120 0.0045 0.0017 -0.0006 -0.0004 31 FE2 1s -0.0023 0.0051 0.0382 0.0012 0.0038 0.0253 0.0100 0.0056 -0.0001 -0.0014 32 FE2 1s -0.0029 0.0096 0.0186 0.0003 0.0030 0.0313 0.0099 -0.0037 -0.0136 0.0020 33 FE2 1s 0.0127 -0.0457 -0.1890 0.0058 -0.0373 -0.2235 -0.0182 0.0077 0.1136 -0.0115 34 FE2 1s -0.0047 0.1063 0.0695 -0.0298 0.0224 -0.0733 -0.1459 0.0290 -0.1303 0.0006 35 FE2 1s 0.0005 0.0067 0.0093 -0.0006 0.0024 -0.0843 -0.0601 0.0056 0.0161 -0.0007 36 FE2 2px 0.0022 0.0094 0.0001 -0.0060 -0.0049 0.0006 -0.0010 0.0002 -0.0002 0.0007 37 FE2 2px 0.0160 0.0679 0.0007 -0.0431 -0.0354 0.0043 -0.0075 0.0015 -0.0014 0.0055 38 FE2 2px -0.0011 0.0465 -0.0002 -0.0093 -0.0107 0.0032 -0.0064 0.0029 -0.0005 0.0019 39 FE2 2px -0.0286 -0.1060 -0.0079 0.1248 0.0709 -0.0341 0.0725 -0.0231 0.0040 -0.0080 40 FE2 2px 0.0204 -0.2040 0.0024 -0.0139 0.0576 0.0124 -0.0355 -0.0033 -0.0010 -0.0144 41 FE2 2pz -0.0001 -0.0001 0.0089 0.0002 0.0005 0.0028 0.0009 0.0011 0.0019 -0.0004 42 FE2 2pz -0.0007 -0.0004 0.0643 0.0016 0.0040 0.0205 0.0066 0.0079 0.0135 -0.0027 43 FE2 2pz 0.0001 -0.0021 0.0357 0.0013 0.0018 0.0127 0.0054 -0.0042 -0.0009 0.0014 44 FE2 2pz 0.0036 0.0199 -0.2061 -0.0090 -0.0238 -0.1757 -0.0366 0.0205 0.0452 -0.0103 45 FE2 2pz -0.0021 0.0283 -0.0412 -0.0038 -0.0025 -0.0496 -0.0542 0.0046 -0.0190 0.0012 46 FE2 3d0 0.0000 0.0007 0.0102 -0.0010 0.0027 0.0235 0.0080 0.6933 -0.1108 -0.2317 47 FE2 3d0 0.0006 0.0015 0.0045 -0.0001 0.0002 -0.0065 -0.0037 0.1620 -0.0445 -0.0537 48 FE2 3d0 0.0069 -0.0166 0.0284 -0.0062 -0.0017 -0.0751 0.0200 -0.0114 -0.0144 -0.0042 49 FE2 3d1+ -0.0616 0.0954 -0.0046 0.0799 0.0316 -0.0034 0.0060 -0.1004 0.0026 0.2770 50 FE2 3d1+ -0.0399 0.0937 -0.0024 0.0515 0.0107 -0.0020 0.0040 -0.0188 0.0005 0.0674 51 FE2 3d1+ -0.0446 0.2019 -0.0178 0.0684 -0.0499 -0.0202 0.0751 -0.0097 0.0038 0.0050 52 FE2 3d2+ -0.0224 0.0677 -0.0024 0.0233 0.0532 -0.0139 0.0333 -0.1485 -0.0009 -0.8268 53 FE2 3d2+ -0.0145 0.0653 -0.0027 0.0115 0.0299 -0.0102 0.0268 -0.0319 -0.0006 -0.1813 54 FE2 3d2+ -0.0127 0.0206 0.0113 -0.0019 0.0840 0.0160 -0.0894 0.0302 -0.0013 0.0270 55 FE2 4f0 -0.0001 0.0009 0.0009 0.0001 0.0000 0.0007 0.0002 -0.0009 -0.0018 0.0003 56 FE2 4f1+ -0.0011 -0.0012 0.0002 0.0004 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0003 57 FE2 4f2+ -0.0004 -0.0010 0.0002 0.0001 0.0016 -0.0003 0.0009 0.0002 0.0000 0.0009 58 FE2 4f3+ 0.0000 0.0001 -0.0010 0.0000 -0.0001 -0.0005 -0.0002 0.0001 0.0004 -0.0001 59 H1 1s 0.1794 0.0262 -0.0008 0.0167 -0.0228 -0.0105 -0.0250 -0.0189 -0.0182 -0.0061 60 H1 1s 0.0830 -0.0467 0.0245 0.0199 -0.0312 -0.0249 0.0578 -0.0394 -0.0147 -0.0134 61 H23 1s -0.1979 -0.0311 0.0132 -0.0150 0.0181 -0.0463 0.0080 0.0347 -0.0179 0.0012 62 H23 1s -0.0904 0.0517 0.0320 -0.0201 0.0368 0.0137 -0.0846 0.0505 -0.0078 0.0122 63 O1 1s 0.0575 -0.0034 0.0007 0.0237 -0.0121 -0.0208 -0.0048 -0.0353 -0.0033 -0.0127 64 O1 1s -0.0940 -0.0325 0.0001 -0.0409 0.0260 0.0457 0.0796 0.0712 0.0217 0.0271 65 O1 2px 0.3867 0.0475 0.0005 0.0409 -0.0449 -0.0299 -0.0427 -0.0309 -0.0199 -0.0143 66 O1 2px 0.3165 0.0576 -0.0065 0.0196 -0.0303 -0.0172 -0.0624 -0.0465 -0.0362 -0.0186 67 O1 2px 0.0560 0.0807 -0.0245 -0.0158 0.0274 0.0241 -0.1090 -0.0110 -0.0301 0.0007 68 O1 2pz -0.0142 -0.0307 0.2757 -0.3253 -0.2793 0.1901 -0.0448 -0.0052 -0.0853 -0.0134 69 O1 2pz -0.0125 0.0116 0.1976 -0.2659 -0.2399 0.1984 -0.0423 0.0078 -0.0919 -0.0080 70 O1 2pz 0.0051 -0.1102 0.0587 -0.0846 0.0579 0.1635 -0.1400 0.0280 -0.0881 0.0060 71 O1 3d0 -0.0082 -0.0023 -0.0008 0.0001 0.0032 0.0004 0.0014 0.0020 0.0031 0.0005 72 O1 3d1+ 0.0011 -0.0021 -0.0010 0.0002 0.0014 -0.0013 -0.0019 0.0039 -0.0034 0.0013 73 O1 3d2+ 0.0103 0.0018 -0.0002 0.0000 -0.0017 0.0000 -0.0001 -0.0052 -0.0030 -0.0009 74 O23 1s -0.0590 0.0003 0.0054 -0.0214 0.0078 -0.0382 -0.0249 0.0486 0.0104 0.0077 75 O23 1s 0.0991 0.0355 -0.0190 0.0343 -0.0106 0.1626 0.0132 -0.0967 0.0126 -0.0182 76 O23 2px 0.1391 -0.0406 -0.0133 0.4842 -0.4451 0.1844 -0.2742 -0.0632 0.0119 -0.0640 77 O23 2px 0.1188 -0.0273 -0.0092 0.3846 -0.3465 0.1811 -0.2860 -0.0628 0.0249 -0.0606 78 O23 2px 0.0024 0.1748 -0.0137 0.0541 0.0146 0.1247 -0.3296 0.0485 0.0381 0.0203 79 O23 2py 0.4117 0.0899 -0.0262 -0.2369 0.2163 0.0059 0.1620 -0.0456 -0.0031 0.0355 80 O23 2py 0.3358 0.0895 -0.0094 -0.1982 0.1696 -0.0081 0.1555 -0.0641 0.0222 0.0277 81 O23 2py 0.0651 0.0054 0.0196 -0.0374 0.0096 -0.0104 0.0883 -0.0330 0.0394 -0.0124 82 O23 2pz 0.0232 0.0602 0.4877 0.3423 0.3369 0.2375 0.1772 -0.0523 -0.1779 0.0376 83 O23 2pz 0.0177 0.0093 0.3462 0.2776 0.2900 0.2633 0.1931 -0.0641 -0.1962 0.0327 84 O23 2pz -0.0142 0.1788 0.0806 0.0637 -0.0224 0.2275 0.1952 -0.0367 -0.1807 0.0130 85 O23 3d2- -0.0105 -0.0018 0.0001 -0.0009 0.0025 -0.0001 0.0020 0.0053 -0.0038 0.0014 86 O23 3d1- 0.0010 -0.0026 0.0016 0.0011 0.0007 0.0027 0.0014 0.0037 0.0060 0.0003 87 O23 3d0 0.0090 0.0021 -0.0022 -0.0006 -0.0030 0.0023 0.0000 -0.0034 0.0043 -0.0002 88 O23 3d1+ 0.0008 0.0011 0.0011 -0.0012 0.0024 0.0030 -0.0005 0.0045 0.0032 0.0004 89 O23 3d2+ 0.0036 0.0008 -0.0002 -0.0005 0.0004 0.0001 -0.0008 -0.0006 0.0019 0.0002 90 N12 1s 0.0026 0.0006 0.0515 0.0134 -0.0346 -0.1218 0.0264 -0.0028 0.0108 -0.0012 91 N12 2px -0.0070 -0.0004 -0.1206 -0.0406 0.0800 0.2877 -0.0705 0.0132 -0.0180 0.0040 92 N12 2px 0.0084 0.0045 -0.1177 -0.0394 0.1394 0.3115 -0.1725 0.0344 -0.0364 0.0071 93 N12 2py -0.0094 0.0012 -0.2107 -0.0519 0.1505 0.5009 -0.1269 0.0214 -0.0335 0.0071 94 N12 2py -0.0159 0.0025 -0.1999 -0.0664 0.1511 0.4828 -0.1593 0.0483 -0.0569 0.0134 95 N12 2pz -0.0075 0.0013 -0.1755 -0.0481 0.1249 0.3989 -0.1041 0.0147 -0.0439 0.0068 96 N12 2pz -0.0045 -0.0081 -0.1876 -0.0520 0.1282 0.5045 -0.0988 0.0362 -0.0357 0.0116 97 N3 1s -0.0002 0.0018 0.0198 -0.0102 0.0317 -0.0224 -0.0898 0.0086 0.0072 -0.0007 98 N3 2px -0.0008 0.0061 0.0530 -0.0251 0.0831 -0.0581 -0.2404 0.0199 0.0072 -0.0015 99 N3 2px 0.0007 0.0026 0.0279 -0.0322 0.1026 -0.0016 -0.2626 0.0487 0.0226 0.0027 100 N3 2pz 0.0011 -0.0127 -0.0996 0.0539 -0.1712 0.1030 0.4804 -0.0555 -0.0353 0.0008 101 N3 2pz -0.0011 -0.0057 -0.1155 0.0679 -0.2021 0.1328 0.6186 -0.0957 -0.0381 -0.0038 102 N45 1s 0.0118 -0.0779 0.0400 -0.0030 0.0119 0.0098 0.0060 -0.0039 -0.0050 -0.0027 103 N45 2px -0.0288 0.1926 -0.0996 0.0085 -0.0249 -0.0272 -0.0135 0.0089 0.0119 0.0049 104 N45 2px -0.0439 0.3449 -0.0840 0.0114 -0.0910 -0.0346 0.0173 0.0061 0.0107 0.0176 105 N45 2py -0.0517 0.3481 -0.1720 0.0084 -0.0547 -0.0443 -0.0297 0.0183 0.0207 0.0192 106 N45 2py -0.0406 0.2736 -0.1171 0.0054 -0.0109 -0.0493 -0.0466 0.0245 0.0150 0.0198 107 N45 2pz 0.0420 -0.2870 0.1332 -0.0052 0.0421 0.0322 0.0210 -0.0193 -0.0108 -0.0105 108 N45 2pz 0.0492 -0.2998 0.2130 -0.0304 0.0619 0.0487 0.0244 -0.0143 -0.0512 -0.0197 109 N6 1s -0.0108 0.0757 0.0172 0.0039 -0.0087 0.0066 -0.0002 0.0018 -0.0021 0.0036 110 N6 2px -0.0543 0.3823 0.0854 0.0159 -0.0429 0.0357 -0.0045 0.0131 -0.0106 0.0222 111 N6 2px -0.0586 0.4297 0.0603 0.0132 -0.0434 0.0427 -0.0157 0.0207 -0.0085 0.0324 112 N6 2pz -0.0383 0.2746 0.0562 0.0078 -0.0309 0.0224 -0.0040 0.0075 -0.0043 0.0148 113 N6 2pz -0.0417 0.2858 0.0867 0.0237 -0.0391 0.0221 0.0208 0.0080 -0.0200 0.0182 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2207 -0.1840 -0.1788 -0.1371 -0.1231 -0.1184 -0.0993 Occ. No. 0.9860 1.0141 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0003 -0.0009 -0.0020 0.0044 0.0051 -0.0138 0.0040 0.0009 -0.0077 0.0013 2 FE1 1s 0.0004 -0.0019 -0.0033 0.0165 0.0106 -0.0278 0.0129 0.0022 -0.0207 0.0028 3 FE1 1s 0.0019 -0.0028 -0.0099 -0.0190 0.0128 -0.0384 -0.0082 0.0013 -0.0001 0.0033 4 FE1 1s -0.0093 0.0102 0.0413 -0.0347 -0.1534 0.4077 -0.0236 -0.1001 0.3150 -0.0431 5 FE1 1s 0.0230 -0.0199 -0.0205 -2.1164 0.5651 -1.7080 -0.0111 -0.0193 1.3879 -0.6614 6 FE1 1s 0.0000 0.0011 -0.0029 -0.0850 -0.0408 0.1667 -1.8407 -0.3790 0.7843 -0.4187 7 FE1 2px 0.0001 0.0002 -0.0038 0.0000 0.0015 0.0006 0.0001 -0.0014 0.0001 0.0020 8 FE1 2px 0.0006 0.0013 -0.0278 0.0003 0.0106 0.0045 0.0004 -0.0105 0.0009 0.0145 9 FE1 2px -0.0010 -0.0005 -0.0014 0.0006 -0.0092 -0.0002 -0.0016 0.0067 0.0052 0.0122 10 FE1 2px 0.0345 -0.0250 0.0455 -0.0051 0.3049 0.0640 0.0213 -0.3106 -0.1271 -0.3021 11 FE1 2px 0.0067 0.0162 -0.0457 -0.0319 0.3822 0.0721 -0.3207 2.0111 0.0773 -1.0387 12 FE1 2pz -0.0002 -0.0003 0.0003 -0.0006 -0.0002 0.0005 0.0019 -0.0001 0.0013 -0.0006 13 FE1 2pz -0.0018 -0.0022 0.0027 -0.0045 -0.0012 0.0035 0.0138 -0.0005 0.0092 -0.0044 14 FE1 2pz -0.0010 -0.0001 0.0024 0.0000 -0.0040 0.0130 -0.0095 -0.0029 0.0012 -0.0015 15 FE1 2pz 0.0209 -0.0020 -0.0476 -0.0965 0.0610 -0.1530 0.1143 0.0655 -0.0066 -0.0243 16 FE1 2pz 0.0021 0.0013 -0.0026 0.5264 -0.0977 0.3264 -0.7307 -0.0280 -0.5762 0.3910 17 FE1 3d0 -0.0515 -0.0165 0.1100 -0.0020 0.0048 -0.0205 0.0362 0.0050 -0.0110 -0.0005 18 FE1 3d0 -0.0198 -0.0031 0.0457 0.0089 -0.0026 -0.0041 0.0149 0.0024 -0.0048 0.0035 19 FE1 3d0 -0.0149 -0.0007 0.0386 0.1747 -0.0563 0.1689 0.0958 -0.0161 -0.0301 -0.0078 20 FE1 3d1+ -0.4618 -0.4622 0.4578 -0.0008 -0.0029 -0.0024 -0.0066 -0.0069 -0.0034 -0.0036 21 FE1 3d1+ -0.1556 -0.1532 0.1465 0.0004 -0.0234 -0.0074 -0.0062 0.0226 0.0028 0.0084 22 FE1 3d1+ -0.0109 0.0424 -0.0960 -0.0077 -0.0596 0.0266 0.0674 -0.2686 0.0689 0.2052 23 FE1 3d2+ -0.4098 -0.4047 -0.5197 -0.0001 0.0206 0.0072 0.0047 -0.0047 -0.0004 -0.0032 24 FE1 3d2+ -0.1242 -0.1314 -0.1562 -0.0010 0.0163 -0.0030 0.0009 -0.0177 -0.0136 -0.0126 25 FE1 3d2+ -0.0319 0.0062 0.0552 0.0040 0.1159 0.1205 0.0051 0.1401 0.1345 0.0910 26 FE1 4f0 0.0001 0.0002 0.0000 0.0002 0.0003 -0.0006 0.0000 0.0001 -0.0013 0.0002 27 FE1 4f1+ 0.0003 0.0007 -0.0006 0.0000 0.0003 0.0001 0.0001 0.0002 0.0001 -0.0001 28 FE1 4f2+ 0.0001 -0.0001 -0.0002 0.0000 0.0001 0.0001 -0.0001 -0.0002 -0.0001 -0.0001 29 FE1 4f3+ -0.0001 0.0000 0.0002 -0.0002 0.0001 -0.0001 0.0003 0.0000 0.0001 0.0000 30 FE2 1s 0.0000 0.0000 -0.0013 0.0253 0.0158 -0.0382 -0.0143 0.0105 -0.0774 0.0039 31 FE2 1s 0.0005 -0.0006 -0.0045 0.0635 0.0362 -0.0875 -0.0313 0.0244 -0.1783 0.0105 32 FE2 1s -0.0027 0.0019 0.0038 0.0322 0.0340 -0.0809 -0.0374 0.0217 -0.1691 0.0014 33 FE2 1s 0.0207 -0.0085 -0.0314 -0.3398 -0.1627 0.3780 0.1736 -0.1434 1.0579 -0.0165 34 FE2 1s -0.0232 0.0165 0.0174 1.6516 -0.3332 1.1303 -0.4826 -0.1171 -0.1584 0.3337 35 FE2 1s -0.0013 0.0006 0.0017 -0.2865 -0.2287 0.6093 1.7165 0.5014 -2.0900 0.6353 36 FE2 2px 0.0006 0.0008 -0.0002 -0.0003 0.0062 0.0016 -0.0004 0.0001 0.0000 0.0011 37 FE2 2px 0.0044 0.0062 -0.0013 -0.0020 0.0455 0.0118 -0.0027 0.0006 -0.0001 0.0079 38 FE2 2px -0.0061 0.0085 -0.0007 -0.0016 0.0060 -0.0011 -0.0036 0.0111 -0.0002 0.0004 39 FE2 2px -0.0277 -0.0040 -0.0281 0.0334 -0.1031 0.0278 0.0761 -0.2174 -0.0064 -0.0652 40 FE2 2px 0.0317 -0.0336 0.0165 -0.0375 -1.4970 -0.5990 0.0408 -0.6690 0.0648 1.4804 41 FE2 2pz 0.0002 -0.0002 -0.0009 -0.0025 0.0009 -0.0029 -0.0008 -0.0002 0.0001 0.0010 42 FE2 2pz 0.0018 -0.0012 -0.0066 -0.0183 0.0069 -0.0216 -0.0056 -0.0012 0.0010 0.0072 43 FE2 2pz -0.0005 0.0006 0.0025 0.0317 0.0017 -0.0097 0.0071 0.0053 -0.0341 0.0077 44 FE2 2pz 0.0071 0.0020 -0.0256 -0.3103 0.0648 -0.0643 -0.1712 -0.0177 0.0996 -0.1209 45 FE2 2pz -0.0075 0.0042 0.0061 1.5888 -0.4841 1.2856 0.5241 0.1270 -0.6444 0.4299 46 FE2 3d0 0.1084 -0.1318 -0.5009 0.0129 -0.0160 0.0378 0.0280 -0.0003 0.0203 -0.0041 47 FE2 3d0 0.0243 -0.0309 -0.1165 -0.0066 -0.0073 0.0106 0.0207 -0.0047 0.0283 0.0008 48 FE2 3d0 0.0188 -0.0046 -0.0063 -0.1266 0.1509 -0.2591 -0.2435 0.1120 -0.3228 -0.0518 49 FE2 3d1+ 0.6063 -0.6132 0.0255 0.0016 -0.0192 -0.0066 0.0028 -0.0251 -0.0071 -0.0131 50 FE2 3d1+ 0.1164 -0.1265 0.0005 -0.0011 0.0135 0.0020 -0.0010 -0.0032 -0.0049 -0.0303 51 FE2 3d1+ -0.0774 0.0705 -0.0505 -0.0203 -0.2919 -0.0988 0.0222 -0.1193 0.0539 0.2900 52 FE2 3d2+ 0.1707 -0.1694 0.2593 0.0004 0.0194 0.0087 -0.0005 0.0155 0.0113 0.0628 53 FE2 3d2+ 0.0277 -0.0276 0.0523 -0.0037 0.0135 0.0017 -0.0017 0.0066 0.0014 -0.0064 54 FE2 3d2+ -0.0287 0.0048 0.0239 0.0254 -0.1910 -0.0631 0.0092 -0.0945 -0.0268 0.1229 55 FE2 4f0 -0.0004 0.0003 0.0007 0.0002 -0.0005 0.0007 0.0006 -0.0002 0.0000 -0.0006 56 FE2 4f1+ -0.0004 0.0008 0.0001 0.0001 0.0002 0.0000 0.0000 -0.0004 -0.0005 -0.0013 57 FE2 4f2+ -0.0003 0.0002 -0.0002 0.0000 0.0007 0.0004 0.0001 0.0007 0.0001 0.0011 58 FE2 4f3+ 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0005 -0.0004 -0.0002 0.0000 -0.0002 59 H1 1s 0.0187 -0.0020 -0.0296 -0.0074 -0.0073 0.0215 0.0045 0.0069 0.0295 -0.0147 60 H1 1s 0.0268 -0.0033 -0.0483 0.0486 -0.0441 -0.0643 0.0023 0.0483 -0.0682 0.1622 61 H23 1s -0.0168 -0.0017 0.0188 -0.0170 -0.0149 0.0367 0.0067 -0.0157 0.0527 -0.0014 62 H23 1s -0.0307 0.0029 0.0467 0.1244 0.0539 -0.0061 0.0598 -0.0299 -0.1509 -0.0843 63 O1 1s 0.0211 -0.0128 -0.0446 -0.0151 -0.0465 0.0433 0.0042 0.0238 0.0464 -0.0293 64 O1 1s -0.0291 0.0169 0.0919 0.0449 0.1515 -0.1094 -0.0041 -0.1160 -0.1553 0.0767 65 O1 2px 0.0381 -0.0195 -0.0518 0.0056 0.0315 -0.0043 0.0178 -0.0575 0.0187 0.0440 66 O1 2px 0.0458 -0.0183 -0.0669 -0.0018 0.0742 0.0059 0.0101 -0.1273 0.0028 0.0191 67 O1 2px 0.0033 0.0023 -0.0045 -0.1234 0.1906 0.2773 -0.0043 -0.3247 0.1768 -0.6424 68 O1 2pz 0.0772 -0.0315 0.0727 -0.0289 -0.0774 0.0293 0.0495 -0.0323 0.0721 -0.0079 69 O1 2pz 0.0644 -0.0232 0.0828 -0.0583 -0.1300 0.0407 0.0411 -0.0125 0.1305 -0.0097 70 O1 2pz 0.0124 -0.0297 0.0779 0.2817 -0.4263 0.0240 0.1823 -0.2662 -0.0662 0.4284 71 O1 3d0 -0.0034 -0.0016 0.0030 0.0002 -0.0031 0.0002 -0.0011 0.0014 0.0002 -0.0023 72 O1 3d1+ 0.0003 0.0007 0.0062 0.0006 0.0017 0.0023 0.0009 -0.0010 0.0021 -0.0017 73 O1 3d2+ 0.0015 0.0018 -0.0067 0.0001 0.0028 -0.0014 0.0004 -0.0021 0.0006 0.0015 74 O23 1s -0.0184 0.0104 0.0352 -0.0302 -0.0127 0.1120 0.0123 -0.0390 0.0862 0.0056 75 O23 1s 0.0240 -0.0142 -0.0775 0.0885 0.0123 -0.3188 -0.0568 0.1587 -0.2726 0.0066 76 O23 2px -0.0741 -0.0591 -0.0316 -0.0039 0.0593 0.0233 -0.0047 -0.1026 -0.0542 -0.0482 77 O23 2px -0.0764 -0.0704 -0.0324 0.0001 0.0491 0.0093 -0.0019 -0.0766 -0.0667 -0.0784 78 O23 2px -0.0709 -0.0036 0.0449 0.2223 0.4203 0.2079 0.2804 -0.4596 -0.1202 0.0496 79 O23 2py 0.0803 0.0208 -0.0101 -0.0068 -0.0121 0.0344 -0.0114 0.0014 -0.0185 0.0680 80 O23 2py 0.0913 0.0293 -0.0367 0.0090 0.0281 0.0522 0.0319 -0.0825 -0.0339 0.0663 81 O23 2py 0.0363 0.0088 -0.0429 0.2497 0.1020 -0.2979 0.1738 0.0100 -0.5846 -0.4534 82 O23 2pz -0.0955 0.0352 -0.0221 -0.0594 0.0124 0.1199 0.0933 0.0122 0.1623 -0.0179 83 O23 2pz -0.0852 0.0240 -0.0315 -0.1159 0.0294 0.1818 0.0895 -0.0287 0.2620 -0.0274 84 O23 2pz -0.0537 0.0418 -0.0247 0.4748 0.3036 0.4257 0.2560 0.1890 -0.1008 -0.3712 85 O23 3d2- 0.0010 0.0006 0.0070 -0.0002 -0.0014 -0.0052 -0.0005 0.0028 0.0009 -0.0016 86 O23 3d1- 0.0000 -0.0006 0.0021 -0.0011 0.0029 -0.0028 -0.0018 0.0003 -0.0051 0.0018 87 O23 3d0 0.0036 0.0021 -0.0024 0.0004 0.0017 0.0035 -0.0014 -0.0020 0.0012 0.0028 88 O23 3d1+ 0.0019 0.0024 0.0043 -0.0008 0.0024 -0.0013 -0.0011 0.0003 -0.0033 -0.0052 89 O23 3d2+ 0.0046 0.0049 -0.0012 0.0001 -0.0021 0.0020 0.0000 0.0011 -0.0006 -0.0010 90 N12 1s 0.0024 0.0024 -0.0112 0.0065 0.0094 -0.0140 0.0225 -0.0022 -0.0058 0.0030 91 N12 2px -0.0109 -0.0128 0.0344 -0.0079 -0.0172 0.0116 0.0072 0.0344 0.0201 -0.0367 92 N12 2px -0.0086 -0.0159 0.0673 0.0022 0.0024 -0.0034 0.0710 -0.0843 -0.0117 -0.1225 93 N12 2py -0.0086 -0.0068 0.0562 -0.0137 -0.0141 0.0266 0.0241 -0.0356 0.0316 0.0154 94 N12 2py -0.0242 -0.0184 0.0967 0.0072 -0.0193 0.0520 0.1435 -0.1353 0.0976 0.0831 95 N12 2pz -0.0121 -0.0107 0.0465 -0.0075 -0.0090 0.0169 -0.0357 -0.0221 0.0063 0.0068 96 N12 2pz -0.0133 -0.0186 0.0810 -0.0097 -0.0169 0.0135 0.0568 -0.0984 0.0238 0.0081 97 N3 1s -0.0012 -0.0030 0.0087 0.0031 -0.0013 -0.0100 0.0063 0.0069 -0.0035 -0.0040 98 N3 2px -0.0007 -0.0040 0.0220 0.0046 -0.0021 -0.0110 -0.0253 0.0017 -0.0112 0.0079 99 N3 2px -0.0090 -0.0148 0.0591 -0.0098 0.0057 -0.0008 -0.0719 -0.1587 -0.0382 0.0643 100 N3 2pz 0.0091 0.0169 -0.0588 -0.0087 0.0024 0.0240 0.0115 0.0128 0.0226 -0.0035 101 N3 2pz 0.0135 0.0304 -0.1108 -0.0217 0.0119 0.0302 0.0598 0.0983 0.0671 -0.0216 102 N45 1s 0.0116 -0.0102 0.0045 0.0546 0.0267 -0.0118 -0.0014 0.0110 -0.0658 0.0041 103 N45 2px -0.0345 0.0306 -0.0115 -0.0252 -0.1624 0.0069 0.0335 -0.0857 0.0448 -0.2138 104 N45 2px -0.0644 0.0688 -0.0384 0.0202 -0.2496 0.0320 0.0936 -0.2004 -0.0101 -0.6806 105 N45 2py -0.0574 0.0524 -0.0204 -0.0464 0.0094 0.1231 0.0419 0.0711 0.1872 0.1314 106 N45 2py -0.0580 0.0476 -0.0119 0.0486 0.0834 0.2504 0.1086 0.2311 0.2766 0.4418 107 N45 2pz 0.0471 -0.0438 0.0189 0.1347 -0.0019 0.0445 0.0758 0.0816 -0.1594 0.1008 108 N45 2pz 0.0726 -0.0616 0.0255 0.1172 0.1051 -0.1237 0.0227 0.2685 -0.5689 0.1864 109 N6 1s -0.0126 0.0110 -0.0030 0.0280 -0.0154 -0.0143 0.0001 0.0048 -0.0325 0.0013 110 N6 2px -0.0701 0.0624 -0.0173 0.0287 -0.0031 -0.0643 -0.0279 0.0449 -0.0871 0.0304 111 N6 2px -0.0983 0.0856 -0.0205 -0.0004 0.0657 -0.0792 -0.0639 0.0903 -0.1218 0.0588 112 N6 2pz -0.0498 0.0463 -0.0097 0.0681 -0.0197 0.0217 0.0464 -0.0280 -0.0942 -0.1090 113 N6 2pz -0.0641 0.0606 -0.0238 0.0613 0.0153 -0.0339 0.0488 -0.0727 -0.2866 -0.2979 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0958 -0.0664 -0.0644 -0.0570 -0.0531 -0.0266 -0.0011 0.0064 0.0261 0.0463 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0042 0.0066 -0.0036 0.0087 -0.0110 0.0076 -0.0009 -0.0059 0.0194 -0.0120 2 FE1 1s -0.0123 0.0159 -0.0060 0.0181 -0.0224 0.0100 -0.0078 -0.0048 0.0337 0.0045 3 FE1 1s 0.0028 0.0073 -0.0162 0.0235 -0.0313 0.0438 0.0239 -0.0479 0.0808 -0.1507 4 FE1 1s 0.5139 0.0104 0.2142 -0.3198 0.2412 -0.6828 -0.6600 0.7093 -0.2535 2.9980 5 FE1 1s -1.1091 4.8086 -1.3569 -0.4083 1.3493 -4.2668 -0.4035 1.6452 -4.1095 -5.0089 6 FE1 1s -2.7911 2.8288 -0.7399 0.9941 -0.3854 -0.6822 -0.0986 0.4575 -1.8006 -0.4860 7 FE1 2px 0.0004 -0.0003 -0.0005 0.0021 0.0022 0.0001 0.0003 -0.0011 -0.0011 0.0003 8 FE1 2px 0.0032 -0.0020 -0.0038 0.0155 0.0157 0.0004 0.0021 -0.0079 -0.0077 0.0019 9 FE1 2px 0.0049 -0.0054 -0.0103 0.0112 0.0062 0.0023 -0.0149 0.0026 -0.0077 -0.0018 10 FE1 2px -0.0165 0.1283 0.2751 -0.4384 -0.3014 0.0290 0.4321 0.1058 -0.0485 0.0139 11 FE1 2px 0.1056 -0.1038 -0.0716 1.1111 0.9821 -0.1883 0.6107 -0.6422 0.2555 0.4307 12 FE1 2pz -0.0025 -0.0004 0.0002 -0.0014 -0.0001 -0.0062 -0.0012 -0.0018 0.0059 0.0050 13 FE1 2pz -0.0182 -0.0032 0.0013 -0.0099 -0.0007 -0.0445 -0.0083 -0.0129 0.0431 0.0368 14 FE1 2pz 0.0092 0.0022 0.0056 -0.0229 0.0195 -0.0472 -0.0102 0.0044 -0.0047 -0.0454 15 FE1 2pz -0.3470 -0.1763 -0.0957 0.0725 -0.0475 0.7879 0.3880 -0.4719 0.3244 0.1095 16 FE1 2pz 2.7028 -1.8983 0.5527 -0.5715 -0.0963 1.3643 0.0938 -0.6698 3.4306 2.2525 17 FE1 3d0 -0.0302 0.0322 -0.0095 0.0200 -0.0138 0.0778 -0.0135 0.0038 0.1033 0.0083 18 FE1 3d0 0.0212 0.0288 -0.0109 0.0258 -0.0294 -0.0052 -0.0217 0.0208 0.0666 0.0104 19 FE1 3d0 -0.3761 -0.2621 0.1791 -0.1039 0.2153 0.0994 -0.0865 0.2099 -0.9702 -0.4884 20 FE1 3d1+ 0.0078 0.0013 -0.0109 -0.0421 -0.0229 0.0064 0.0468 0.0285 -0.0234 0.0032 21 FE1 3d1+ 0.0035 -0.0050 -0.0201 -0.0033 0.0044 0.0016 0.0207 0.0193 -0.0120 0.0010 22 FE1 3d1+ 0.0056 0.0027 0.2038 0.1149 -0.0601 0.0202 -0.1204 0.4273 0.0576 -0.0475 23 FE1 3d2+ -0.0061 -0.0041 -0.0154 0.0154 0.0176 -0.0069 0.0133 -0.0172 0.0130 0.0033 24 FE1 3d2+ -0.0081 0.0080 -0.0184 -0.0388 -0.0095 -0.0025 0.0257 -0.0463 0.0038 0.0020 25 FE1 3d2+ 0.0840 -0.0734 0.4210 0.7814 0.3996 -0.0400 0.0193 0.6465 0.1195 -0.0030 26 FE1 4f0 -0.0006 0.0001 0.0000 -0.0002 0.0010 0.0028 0.0000 0.0006 -0.0017 0.0012 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 -0.0003 -0.0006 0.0002 -0.0009 -0.0002 -0.0001 0.0000 28 FE1 4f2+ 0.0001 0.0000 0.0002 0.0004 0.0002 0.0000 -0.0018 -0.0008 -0.0001 -0.0007 29 FE1 4f3+ 0.0002 0.0003 0.0001 0.0000 -0.0001 0.0009 -0.0006 0.0001 -0.0014 0.0024 30 FE2 1s -0.0326 0.0204 0.0084 -0.0385 0.0661 0.0625 -0.0198 0.0250 0.0179 0.0089 31 FE2 1s -0.0726 0.0428 0.0151 -0.0811 0.1391 0.1183 -0.0430 0.0572 0.0352 0.0224 32 FE2 1s -0.0817 0.0640 0.0370 -0.1196 0.2043 0.2445 -0.0566 0.0585 0.0663 0.0098 33 FE2 1s 0.6624 -0.1303 -0.3268 0.8079 -1.4423 -2.6583 0.1906 -0.1691 -0.4673 0.5998 34 FE2 1s 1.5554 -4.5152 1.7352 -1.4798 1.0471 5.8931 0.4478 -1.8349 5.2390 2.7757 35 FE2 1s 2.2449 -2.8901 0.5499 -0.1450 -0.5591 0.6246 0.1996 -0.4882 1.4714 0.6245 36 FE2 2px -0.0007 -0.0013 -0.0087 -0.0026 0.0025 -0.0012 0.0153 -0.0084 0.0004 0.0016 37 FE2 2px -0.0049 -0.0097 -0.0642 -0.0191 0.0187 -0.0091 0.1131 -0.0624 0.0032 0.0120 38 FE2 2px -0.0022 -0.0012 -0.0120 -0.0011 0.0139 -0.0059 0.0618 -0.0184 0.0040 0.0060 39 FE2 2px 0.0377 0.0479 0.3195 -0.0913 -0.4050 0.1371 -1.3610 0.5157 -0.1033 -0.1594 40 FE2 2px -0.1393 -0.1473 -1.4215 -0.5074 0.1262 -0.0330 -0.1317 -0.9178 -0.1768 -0.0717 41 FE2 2pz -0.0010 -0.0041 -0.0006 0.0043 -0.0044 0.0092 0.0011 0.0003 -0.0026 0.0003 42 FE2 2pz -0.0072 -0.0301 -0.0047 0.0315 -0.0327 0.0680 0.0084 0.0019 -0.0194 0.0020 43 FE2 2pz -0.0035 0.0021 -0.0072 0.0181 -0.0151 -0.0033 -0.0125 0.0254 -0.0269 0.0067 44 FE2 2pz 0.0078 0.1733 0.1351 -0.5450 0.5632 -0.2287 0.0563 -0.3278 0.8591 0.4425 45 FE2 2pz 0.5704 -3.8035 0.8261 0.0620 -0.6592 2.7171 0.4533 -0.9842 1.7019 1.0404 46 FE2 3d0 0.0421 0.0638 -0.0113 0.0115 -0.0051 0.0121 -0.0075 0.0114 0.0011 -0.0083 47 FE2 3d0 0.0206 0.0129 -0.0018 0.0411 -0.0472 0.0085 -0.0172 0.0141 0.0124 0.0680 48 FE2 3d0 -0.4862 -0.3332 -0.0817 -0.7062 0.7468 0.2479 0.6225 -0.7316 0.4004 -0.4691 49 FE2 3d1+ 0.0027 -0.0054 -0.0068 0.0221 0.0206 -0.0019 -0.0048 0.0073 0.0023 0.0033 50 FE2 3d1+ -0.0013 -0.0002 0.0026 -0.0145 -0.0069 -0.0035 0.0461 -0.0150 0.0004 -0.0006 51 FE2 3d1+ -0.0163 0.0212 -0.1916 -0.2238 -0.1873 0.0556 -0.2596 -0.2227 -0.0587 -0.0404 52 FE2 3d2+ -0.0035 0.0020 -0.0179 -0.0087 -0.0012 0.0018 -0.0107 -0.0063 -0.0020 0.0035 53 FE2 3d2+ -0.0009 0.0055 -0.0011 -0.0193 -0.0137 0.0023 0.0174 -0.0101 0.0010 -0.0016 54 FE2 3d2+ -0.0176 -0.0462 0.0279 0.1436 0.1538 -0.0516 -0.0485 -0.0153 -0.0189 -0.0592 55 FE2 4f0 0.0008 0.0013 0.0003 0.0001 0.0001 -0.0010 -0.0003 0.0004 -0.0001 0.0010 56 FE2 4f1+ 0.0001 -0.0003 -0.0024 -0.0003 0.0008 -0.0001 0.0004 -0.0004 0.0001 0.0002 57 FE2 4f2+ -0.0001 0.0002 -0.0016 -0.0007 0.0002 0.0001 0.0006 -0.0002 0.0001 -0.0001 58 FE2 4f3+ 0.0000 -0.0010 0.0006 0.0004 -0.0004 -0.0001 -0.0004 0.0005 -0.0002 0.0013 59 H1 1s -0.0033 -0.0148 0.0050 -0.0474 -0.0219 -0.0503 0.0000 0.0301 -0.0094 0.0431 60 H1 1s 0.0289 -0.0350 -0.1925 0.3878 0.1084 -0.1883 -0.0616 -0.2098 0.0206 0.1766 61 H23 1s -0.0018 -0.0326 0.0114 -0.0048 0.0527 -0.1148 -0.0089 -0.0396 -0.0225 0.0830 62 H23 1s 0.0798 0.0509 0.1077 0.0294 -0.6472 -0.2229 0.0788 0.1288 -0.0697 0.3249 63 O1 1s 0.0061 -0.0077 0.0237 -0.0481 -0.0309 -0.0458 -0.0311 0.0352 0.0067 -0.0150 64 O1 1s -0.0010 0.0428 -0.1038 0.0546 -0.0088 0.1750 0.0987 -0.1270 -0.0350 0.0656 65 O1 2px 0.0367 0.0192 0.0024 0.1456 0.0223 0.0032 -0.0167 -0.0762 0.0179 -0.0690 66 O1 2px 0.0381 0.0458 0.0540 0.1063 0.0364 0.0234 -0.0130 -0.1271 -0.0035 -0.1705 67 O1 2px -0.0323 0.0915 0.6431 -1.9764 -0.8768 -0.2654 -0.0827 1.1878 -0.1622 0.4668 68 O1 2pz 0.0309 0.0406 0.0613 0.0287 -0.0578 0.0054 0.0181 0.0481 0.0052 0.0582 69 O1 2pz 0.0600 0.0328 0.0887 0.0342 -0.0820 0.0551 0.0001 0.1047 -0.0060 0.0463 70 O1 2pz -0.2532 -0.4227 -0.4749 -0.1590 -0.1737 -0.0622 -0.9426 -0.7201 -0.4652 -0.5036 71 O1 3d0 0.0030 0.0014 0.0025 -0.0002 -0.0019 0.0000 -0.0045 0.0021 -0.0031 -0.0023 72 O1 3d1+ 0.0011 0.0002 0.0001 -0.0004 -0.0050 -0.0082 -0.0035 -0.0035 -0.0009 -0.0039 73 O1 3d2+ 0.0011 -0.0012 -0.0023 0.0041 -0.0001 -0.0046 0.0005 -0.0037 -0.0026 0.0078 74 O23 1s 0.0197 -0.0301 -0.0059 -0.0043 0.0602 -0.1093 0.0326 -0.0455 0.0023 0.0040 75 O23 1s 0.0110 0.1107 0.0421 0.1569 -0.1311 0.3798 -0.1241 0.2243 -0.0322 0.0466 76 O23 2px -0.0311 -0.0240 -0.0398 -0.0755 0.0775 -0.0178 -0.0145 -0.1500 -0.0420 0.0941 77 O23 2px -0.0280 -0.0260 -0.0597 -0.0733 0.0644 -0.0408 -0.0075 -0.2564 -0.0502 0.2089 78 O23 2px 0.0669 0.1237 1.1818 0.6835 -1.2413 0.6526 0.0034 2.3493 0.1873 -0.9514 79 O23 2py -0.0548 -0.0413 0.0816 0.0383 0.1871 -0.0325 -0.0849 0.0613 -0.0028 0.1074 80 O23 2py -0.0582 -0.0398 0.1330 0.0668 0.1177 -0.0533 -0.1377 0.0882 0.0253 0.2662 81 O23 2py -0.0884 0.3778 -0.3996 -0.6872 -2.3234 1.0608 0.3867 -0.3888 -0.1367 -1.0606 82 O23 2pz 0.0554 0.0314 -0.0954 0.0595 -0.0690 -0.0028 -0.0129 -0.1001 0.0066 0.0885 83 O23 2pz 0.1003 -0.0028 -0.1225 0.0629 -0.0680 0.0748 0.0223 -0.1860 -0.0324 0.0427 84 O23 2pz -0.4045 -0.4969 1.0966 0.4377 -0.1140 -0.2233 0.7275 0.7471 -0.1979 -0.4962 85 O23 3d2- 0.0018 0.0001 0.0011 -0.0015 -0.0086 -0.0065 -0.0021 -0.0010 -0.0051 0.0104 86 O23 3d1- -0.0017 0.0018 0.0031 -0.0053 0.0034 0.0157 -0.0079 0.0006 -0.0028 0.0041 87 O23 3d0 0.0055 0.0016 -0.0027 0.0014 0.0010 -0.0009 0.0037 0.0018 -0.0054 -0.0018 88 O23 3d1+ -0.0006 -0.0009 -0.0034 -0.0011 0.0048 0.0081 0.0037 0.0006 0.0001 0.0024 89 O23 3d2+ -0.0014 0.0009 0.0004 -0.0037 0.0004 0.0045 -0.0060 -0.0019 0.0024 -0.0067 90 N12 1s -0.0276 0.0076 -0.0024 0.0146 -0.0137 0.0000 0.0000 -0.0066 0.0292 0.0753 91 N12 2px 0.0023 -0.0073 0.0053 -0.0324 -0.0214 -0.0032 -0.1845 -0.0673 -0.0048 -0.1078 92 N12 2px -0.1080 -0.0021 0.0423 -0.3059 -0.1703 0.0673 -0.4574 -0.2486 -0.0661 -0.2852 93 N12 2py 0.0001 -0.0108 0.0125 -0.0250 0.0249 -0.0217 0.1203 0.1037 0.0301 -0.0714 94 N12 2py -0.1498 -0.0995 0.1065 0.0578 0.1355 0.0411 0.3503 0.4251 0.0503 -0.1108 95 N12 2pz 0.0988 -0.0091 0.0134 -0.0498 0.0148 0.0623 -0.0398 -0.0218 -0.2985 -0.0010 96 N12 2pz 0.0437 0.0321 -0.0063 -0.0820 -0.0852 0.1489 -0.0878 -0.1272 -0.7757 0.0090 97 N3 1s -0.0088 0.0028 -0.0038 0.0045 -0.0085 0.0014 -0.0057 -0.0005 0.0122 0.0342 98 N3 2px 0.0366 -0.0015 0.0017 0.0075 0.0107 0.0257 0.0457 0.0661 -0.0996 -0.0011 99 N3 2px 0.1602 0.0433 0.0412 -0.0105 -0.0322 0.0124 0.1451 0.2628 -0.2414 -0.0829 100 N3 2pz 0.0120 -0.0135 0.0005 0.0167 0.0477 0.0051 0.0371 0.0133 -0.1042 -0.0319 101 N3 2pz -0.0343 -0.0053 -0.0122 0.1386 0.1027 0.0065 0.1136 0.0321 -0.2104 -0.0741 102 N45 1s -0.0127 0.0206 -0.0106 -0.0316 0.0270 -0.0489 0.0125 -0.0060 -0.0049 0.0024 103 N45 2px 0.0573 0.0551 0.2212 0.1081 -0.0168 -0.0001 0.0590 -0.1329 -0.0090 -0.0094 104 N45 2px 0.1391 0.1843 0.6546 0.2307 -0.0965 -0.0195 0.1754 -0.4582 -0.0851 -0.1059 105 N45 2py 0.0542 0.0706 0.0429 -0.0084 -0.1108 0.0160 0.0198 -0.0344 -0.0059 -0.0152 106 N45 2py 0.0878 0.1634 0.0428 -0.0070 -0.2085 -0.0444 -0.0411 -0.0019 -0.1074 -0.2080 107 N45 2pz 0.0277 0.3029 0.0454 -0.1089 0.1243 -0.0351 0.0310 -0.0909 0.0038 -0.0252 108 N45 2pz -0.1497 0.9873 0.1576 -0.7319 0.8086 -0.1799 0.5439 -0.7146 0.1672 -0.2641 109 N6 1s -0.0034 0.0113 0.0118 0.0006 0.0150 -0.0217 -0.0357 0.0354 -0.0005 0.0004 110 N6 2px -0.0422 0.0256 0.1930 -0.0221 0.0050 -0.0058 -0.0393 0.0074 -0.0069 0.0019 111 N6 2px -0.0822 0.0786 0.6569 0.0012 -0.0206 0.0401 -0.3758 0.1439 0.0230 0.0900 112 N6 2pz 0.0376 0.0934 -0.1184 -0.0047 0.0809 -0.0071 -0.0497 0.1315 0.0233 -0.0232 113 N6 2pz 0.0138 0.2937 -0.4012 -0.1619 0.4279 -0.0194 -0.2676 0.4103 0.1561 -0.1648 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0610 0.0683 0.0870 0.0925 0.1115 0.1498 0.1851 0.1976 0.2082 0.2202 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0099 -0.0025 0.0150 -0.0165 -0.0275 -0.0085 0.0901 0.0107 -0.0112 0.0055 2 FE1 1s -0.0127 -0.0120 0.0363 -0.0254 -0.0724 -0.0167 0.1573 0.0160 -0.0191 0.0128 3 FE1 1s -0.0601 0.0224 0.0143 -0.0864 -0.0047 -0.0270 0.3929 0.0591 -0.0512 0.0086 4 FE1 1s 0.9204 -0.4920 0.7192 1.3809 -1.6205 -0.3960 -2.6571 -0.7502 0.2163 0.7601 5 FE1 1s 0.3976 1.8869 6.3618 6.7196 2.6996 -4.1443 4.2141 7.4825 -2.3987 -2.7072 6 FE1 1s 0.0992 0.1077 0.7330 0.6511 0.1537 -0.1149 0.1400 0.4372 -0.0646 -0.3274 7 FE1 2px 0.0035 0.0008 0.0005 -0.0012 0.0003 -0.0020 0.0018 -0.0063 0.0040 -0.0103 8 FE1 2px 0.0252 0.0059 0.0038 -0.0085 0.0021 -0.0144 0.0135 -0.0456 0.0293 -0.0748 9 FE1 2px 0.0324 -0.0072 0.0053 -0.0120 -0.0005 0.0025 0.0091 -0.0252 0.0303 -0.0739 10 FE1 2px -0.4949 -0.0100 -0.2519 0.3863 0.0669 -0.2826 -0.0678 -0.1054 -0.7486 1.0720 11 FE1 2px -0.9491 1.4803 0.3336 0.1928 -0.1127 -0.7508 -0.1144 -0.5985 -0.6099 -0.1815 12 FE1 2pz -0.0025 -0.0001 -0.0018 -0.0047 0.0042 0.0011 0.0111 0.0055 -0.0008 -0.0050 13 FE1 2pz -0.0183 -0.0008 -0.0133 -0.0342 0.0307 0.0079 0.0809 0.0400 -0.0062 -0.0363 14 FE1 2pz -0.0071 0.0037 0.0288 0.0003 0.0069 0.0020 0.0811 0.0513 -0.0100 -0.0573 15 FE1 2pz -0.3857 0.1506 -1.0896 -0.5994 1.1814 0.1945 -1.5985 -0.7685 0.2411 0.9111 16 FE1 2pz 0.0136 -0.4961 -2.1309 -1.6447 -0.3165 0.6354 -0.6356 -1.4359 0.3463 0.8379 17 FE1 3d0 0.0204 0.0002 0.0583 0.0522 -0.0637 -0.0342 0.0535 0.0136 -0.0170 0.0379 18 FE1 3d0 0.0362 0.0109 0.0710 0.0788 -0.0404 -0.0080 0.0101 -0.0281 0.0058 0.0503 19 FE1 3d0 0.0529 -0.2042 0.2850 -0.1079 -0.6560 -0.0574 0.0338 1.0674 -0.1681 -1.8172 20 FE1 3d1+ 0.0420 0.0233 -0.0072 -0.0195 0.0118 -0.0198 0.0026 -0.0245 -0.0196 -0.0249 21 FE1 3d1+ 0.0410 0.0365 -0.0127 -0.0195 -0.0049 0.0119 0.0016 0.0203 -0.0114 0.0362 22 FE1 3d1+ -0.3564 -0.4790 0.0953 0.0950 0.1651 -0.0771 -0.1292 0.3841 -0.1452 0.3495 23 FE1 3d2+ 0.0183 0.0328 -0.0016 -0.0007 -0.0097 0.0010 -0.0040 0.0187 0.0086 0.0427 24 FE1 3d2+ 0.0230 0.0472 -0.0101 0.0084 -0.0019 -0.0309 0.0117 -0.0305 0.0415 -0.0110 25 FE1 3d2+ -0.4931 -0.6127 0.1898 -0.0414 0.0955 0.1162 -0.1166 0.1731 -0.2146 -0.2958 26 FE1 4f0 0.0000 0.0001 0.0022 0.0010 -0.0013 -0.0013 0.0005 0.0028 -0.0006 -0.0012 27 FE1 4f1+ -0.0004 -0.0007 0.0019 -0.0015 0.0007 0.0010 -0.0009 0.0009 -0.0008 0.0014 28 FE1 4f2+ 0.0000 -0.0004 -0.0016 0.0012 -0.0001 -0.0011 0.0001 0.0003 0.0018 0.0009 29 FE1 4f3+ -0.0002 -0.0011 0.0004 -0.0001 -0.0018 -0.0008 0.0010 -0.0002 -0.0004 0.0003 30 FE2 1s 0.0175 -0.0067 0.0209 0.0174 -0.0204 0.0095 -0.0084 -0.0100 0.0096 -0.0034 31 FE2 1s 0.0383 -0.0174 0.0506 0.0411 -0.0561 0.0114 -0.0225 -0.0264 0.0222 0.0033 32 FE2 1s 0.0494 -0.0061 0.0380 0.0368 -0.0015 0.0734 -0.0039 -0.0109 0.0250 -0.0600 33 FE2 1s -0.1335 -0.0887 0.1972 0.1276 -0.9861 -1.0589 -0.1075 -0.3988 -0.2082 1.5501 34 FE2 1s -0.8384 -1.6497 -6.4488 -7.4055 -2.0476 4.3410 -2.4048 -6.8194 2.1935 1.9948 35 FE2 1s -0.0624 -0.0705 -0.8457 -0.6053 0.1001 0.3376 -0.2778 -0.5982 0.1457 0.3164 36 FE2 2px 0.0017 -0.0152 0.0066 0.0037 0.0021 0.0023 -0.0002 -0.0074 -0.0113 -0.0023 37 FE2 2px 0.0123 -0.1128 0.0488 0.0271 0.0152 0.0173 -0.0017 -0.0551 -0.0838 -0.0169 38 FE2 2px -0.0080 -0.0561 0.0256 0.0047 0.0135 -0.0014 -0.0040 -0.0217 -0.0457 0.0001 39 FE2 2px 0.3895 1.1792 -0.4687 -0.3871 -0.2504 0.1267 0.0460 0.5218 0.8532 -0.0916 40 FE2 2px 0.6866 -0.2052 -0.2359 0.1619 -0.2240 0.4923 0.0703 0.8794 1.0343 0.5339 41 FE2 2pz 0.0009 -0.0019 0.0069 0.0048 -0.0139 -0.0146 -0.0028 0.0119 -0.0046 -0.0018 42 FE2 2pz 0.0067 -0.0139 0.0512 0.0354 -0.1035 -0.1087 -0.0206 0.0888 -0.0344 -0.0134 43 FE2 2pz 0.0235 -0.0017 0.0686 0.0654 -0.0500 -0.0441 -0.0083 0.0452 -0.0084 -0.0226 44 FE2 2pz -0.3103 -0.0431 -1.4375 -1.3386 0.7925 1.2435 -0.1838 -2.0630 0.5179 1.4086 45 FE2 2pz -0.3809 -0.4184 -2.2590 -2.3668 -0.3950 1.3002 -0.8676 -2.0759 0.6445 0.6186 46 FE2 3d0 0.0194 0.0068 0.0320 0.0378 -0.0136 0.0338 0.0291 -0.0544 0.0077 0.0380 47 FE2 3d0 0.0296 -0.0062 0.0220 0.0279 -0.0554 0.0037 -0.0467 -0.0262 0.0080 0.0198 48 FE2 3d0 -1.0045 0.0595 -1.5456 -1.3983 1.6333 -0.7635 -0.2097 0.8353 -0.2639 0.0881 49 FE2 3d1+ -0.0129 0.0176 -0.0087 0.0114 -0.0198 0.0405 0.0007 -0.0274 -0.0474 -0.0491 50 FE2 3d1+ -0.0031 -0.0676 0.0169 -0.0037 -0.0005 0.0285 -0.0029 -0.0074 -0.0246 -0.0284 51 FE2 3d1+ 0.4309 0.2286 0.0420 -0.0753 0.3334 -1.0157 0.0617 0.5110 1.4357 0.8768 52 FE2 3d2+ 0.0293 0.0069 0.0283 -0.0226 0.0349 -0.0703 -0.0037 -0.0379 -0.0347 0.0527 53 FE2 3d2+ 0.0210 -0.0149 0.0184 -0.0182 0.0324 -0.0526 -0.0001 -0.0040 0.0168 -0.0191 54 FE2 3d2+ -0.3303 -0.1500 -0.5124 0.3779 -0.8046 1.7253 0.0957 0.7210 0.6342 -0.6788 55 FE2 4f0 0.0007 -0.0007 0.0007 0.0004 -0.0014 0.0003 -0.0005 0.0001 0.0008 -0.0008 56 FE2 4f1+ 0.0014 -0.0010 0.0011 -0.0011 0.0008 0.0003 -0.0003 -0.0004 -0.0024 0.0011 57 FE2 4f2+ -0.0002 -0.0008 -0.0001 -0.0002 -0.0006 0.0013 -0.0004 -0.0002 -0.0023 -0.0008 58 FE2 4f3+ 0.0012 -0.0003 0.0017 0.0014 -0.0014 -0.0009 -0.0003 -0.0004 -0.0001 0.0008 59 H1 1s 0.0069 -0.0002 -0.0056 -0.0538 0.0607 0.0297 -0.0623 0.0659 -0.0745 0.0203 60 H1 1s -0.0231 0.1042 -0.1504 -0.2043 0.4550 0.4982 -0.6499 0.9672 -0.9689 0.3212 61 H23 1s -0.0288 0.0024 -0.0877 0.0036 0.0899 -0.0065 -0.0693 0.0027 0.0967 -0.1332 62 H23 1s 0.0624 0.0066 -0.4674 0.0682 0.7983 -0.0083 -0.5943 -0.2494 1.2060 -1.6823 63 O1 1s 0.0045 0.0038 -0.0298 -0.0018 0.0632 0.0385 -0.0419 0.0382 0.0168 0.0455 64 O1 1s 0.1416 -0.1793 0.2138 0.0205 -0.3843 -0.2222 0.1468 -0.5177 -0.0890 -0.3827 65 O1 2px -0.0289 0.0567 -0.0509 0.0388 0.0246 -0.0212 0.0277 -0.1023 0.1419 0.0004 66 O1 2px -0.0803 0.1132 -0.1187 0.0902 -0.0131 -0.1525 0.1431 -0.2368 0.3856 -0.0238 67 O1 2px 0.5031 -0.8178 0.2217 -0.3563 -0.4073 -0.6935 0.3218 -0.9042 0.2382 -0.3927 68 O1 2pz -0.0947 0.0915 -0.0240 0.0321 0.0565 -0.0151 0.0857 0.0015 0.0526 -0.0231 69 O1 2pz -0.2117 0.2102 -0.0557 0.1258 0.1694 -0.0842 0.1415 0.0739 0.1482 -0.0958 70 O1 2pz 1.8359 0.0157 -0.4738 -1.9353 -1.8616 2.2460 -0.0531 -0.3191 1.6576 -0.3708 71 O1 3d0 -0.0021 -0.0010 -0.0011 0.0057 -0.0101 0.0038 -0.0005 -0.0009 0.0053 0.0014 72 O1 3d1+ 0.0055 0.0017 -0.0024 -0.0111 -0.0003 0.0028 0.0079 -0.0028 0.0057 -0.0014 73 O1 3d2+ -0.0015 0.0005 -0.0024 -0.0079 0.0012 0.0049 -0.0084 0.0030 -0.0088 -0.0008 74 O23 1s 0.0038 0.0368 -0.0227 0.0331 0.1114 0.0519 -0.0631 -0.0825 0.0159 -0.0606 75 O23 1s -0.0696 -0.0520 0.0967 -0.0422 -0.8310 -0.2204 0.1080 0.3693 -0.0468 0.7296 76 O23 2px -0.0395 0.0695 -0.0206 0.0960 -0.1144 0.0029 0.0088 -0.0203 -0.0217 -0.1658 77 O23 2px -0.0972 0.1658 -0.1012 0.2420 -0.1638 0.0221 -0.0478 -0.0104 0.0306 -0.2675 78 O23 2px -0.2236 -2.3537 0.3978 -0.5519 0.9345 1.6960 -0.0430 -0.2811 0.3346 -1.8552 79 O23 2py 0.0167 -0.0309 0.0147 0.0126 -0.0411 -0.1564 0.0095 0.0803 0.1487 -0.0264 80 O23 2py 0.0603 0.0145 -0.0160 0.0985 0.0494 -0.3622 -0.0508 -0.0052 0.4351 -0.0270 81 O23 2py 0.6691 1.1334 -0.2371 0.0466 1.2872 -0.1534 -0.0581 -0.8549 0.5505 -0.6270 82 O23 2pz 0.0702 -0.0509 0.0244 0.0065 0.1441 0.0903 0.1442 0.0402 -0.0782 0.0036 83 O23 2pz 0.1675 -0.0736 0.0863 0.0440 0.3865 0.1754 0.2094 0.1811 -0.2346 -0.1194 84 O23 2pz -1.8989 -1.1059 -0.6977 -1.4973 -2.2342 0.2565 -0.4442 -3.5337 -0.3366 0.5438 85 O23 3d2- -0.0032 0.0013 -0.0150 -0.0072 0.0046 -0.0089 -0.0101 0.0026 0.0134 0.0040 86 O23 3d1- 0.0100 0.0032 0.0061 0.0033 0.0062 -0.0130 -0.0120 0.0055 0.0059 -0.0053 87 O23 3d0 0.0073 -0.0008 0.0107 0.0026 -0.0115 -0.0064 -0.0017 -0.0141 -0.0051 0.0139 88 O23 3d1+ 0.0066 -0.0004 -0.0014 0.0084 -0.0039 0.0102 -0.0076 0.0115 -0.0039 -0.0057 89 O23 3d2+ 0.0027 0.0113 0.0032 0.0051 -0.0024 -0.0063 0.0047 0.0083 -0.0012 0.0227 90 N12 1s -0.0005 -0.0028 -0.0167 -0.0293 -0.0004 -0.0196 0.0683 -0.0178 -0.0039 -0.0350 91 N12 2px 0.0088 -0.2113 -0.1447 0.1743 0.0298 -0.0817 -0.0462 -0.0665 -0.0682 -0.0220 92 N12 2px -0.0600 -0.6885 -0.6501 0.7065 0.1047 -0.4656 -0.5162 -0.3902 -0.3836 0.0326 93 N12 2py 0.1303 0.0949 -0.0260 0.0317 -0.0233 0.0095 -0.1101 0.0305 0.0352 -0.0583 94 N12 2py 0.3925 0.1940 -0.1488 0.0510 -0.1701 0.1667 -1.1354 0.4954 0.0307 0.0623 95 N12 2pz -0.1089 -0.0177 0.1147 -0.0676 0.0661 0.0874 -0.0178 -0.0794 0.0867 0.0323 96 N12 2pz -0.3547 -0.0485 0.2802 -0.3941 0.1434 0.6635 -0.4616 -0.8079 0.4350 1.1609 97 N3 1s -0.0069 -0.0144 -0.0125 -0.0095 -0.0033 0.0154 0.0270 0.0360 -0.0045 0.0346 98 N3 2px 0.1050 -0.0345 -0.1679 0.0369 0.0040 -0.0320 0.0805 -0.0259 -0.0209 0.0135 99 N3 2px 0.2745 -0.1609 -0.6047 0.2137 0.0512 -0.0973 0.6847 0.0620 -0.2906 0.5911 100 N3 2pz 0.0405 0.0442 -0.0592 0.0437 0.0075 -0.0039 -0.0227 -0.0631 -0.0421 0.0678 101 N3 2pz 0.0802 0.1248 -0.2386 0.0866 0.0524 -0.1103 -0.2270 -0.6215 0.0474 0.1679 102 N45 1s 0.0196 -0.0144 0.0200 0.0492 0.0350 0.0300 0.0195 0.0129 0.0527 0.0212 103 N45 2px 0.1009 -0.0262 0.0263 -0.1143 0.0420 -0.1136 -0.0177 0.0451 -0.0272 0.0256 104 N45 2px 0.5474 -0.0530 0.3216 -0.6301 0.4478 -1.3107 -0.1496 0.2114 -0.3418 0.2582 105 N45 2py -0.1107 0.0433 -0.1199 -0.0334 -0.0519 -0.0428 -0.0138 0.0922 -0.0004 -0.0215 106 N45 2py -0.6740 0.2940 -0.6046 -0.0997 -0.5351 0.0199 -0.1527 0.8491 -0.4579 -0.6868 107 N45 2pz 0.0364 -0.0319 -0.0371 -0.0662 -0.0543 0.0308 -0.0530 0.0244 -0.0737 -0.0421 108 N45 2pz -0.3191 -0.3074 -0.8058 -0.7389 0.3291 0.1842 -0.1577 0.3462 -0.1184 -0.1137 109 N6 1s -0.0028 0.0315 0.0087 0.0020 0.0234 0.0026 0.0033 -0.0293 -0.0464 -0.0103 110 N6 2px 0.0362 0.0387 0.0191 0.0338 -0.0038 0.0455 0.0116 -0.0095 0.0484 -0.0195 111 N6 2px 0.2096 0.3535 -0.0061 0.1089 -0.0940 0.6752 0.0775 -0.4807 -0.1724 -0.0676 112 N6 2pz -0.0697 -0.0194 -0.0222 -0.0581 0.0104 -0.0735 -0.0192 0.0134 0.0930 -0.0083 113 N6 2pz -0.3638 0.1604 -0.3727 -0.5866 0.4246 -0.5521 -0.0917 0.0039 0.0525 0.1286 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2476 0.2661 0.2804 0.3210 0.4016 0.4473 0.6366 0.6687 0.7278 0.7858 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0143 0.0026 -0.0027 -0.0018 -0.0050 0.0964 0.0358 -0.0043 0.0552 0.0041 2 FE1 1s 0.0425 0.0079 -0.0128 -0.0051 -0.0060 0.1389 0.0942 -0.0121 0.1682 0.0125 3 FE1 1s -0.0167 -0.0028 0.0203 0.0008 -0.0370 0.6013 0.0481 -0.0018 -0.0323 -0.0022 4 FE1 1s 1.7202 -0.1276 0.5453 -0.2512 0.3217 -4.9626 -0.1823 0.0013 0.4431 -0.0014 5 FE1 1s 0.6298 0.0452 4.4170 -1.8114 0.4880 -2.0095 0.9488 -0.2153 0.2378 0.2188 6 FE1 1s -0.3882 0.0009 0.0285 -0.0641 0.0627 -0.2291 -0.3180 -0.0053 0.2616 0.0357 7 FE1 2px 0.0011 -0.0031 0.0052 0.0017 -0.0139 -0.0003 0.0009 0.0017 0.0037 -0.0028 8 FE1 2px 0.0077 -0.0222 0.0379 0.0123 -0.1017 -0.0023 0.0063 0.0126 0.0280 -0.0211 9 FE1 2px 0.0138 -0.0564 0.0294 0.0083 -0.1698 -0.0074 -0.0037 -0.0098 -0.0093 0.0247 10 FE1 2px -0.3409 1.8595 -0.3309 -0.2607 2.7609 0.1281 0.0598 0.4039 0.0033 -0.2537 11 FE1 2px -0.0361 -1.0633 -0.5366 0.4382 0.7328 0.0067 -0.0780 -0.2431 -0.1596 0.2274 12 FE1 2pz -0.0083 0.0020 -0.0055 0.0013 0.0000 -0.0121 -0.0025 -0.0002 0.0224 0.0002 13 FE1 2pz -0.0604 0.0148 -0.0398 0.0092 -0.0001 -0.0881 -0.0182 -0.0018 0.1668 0.0014 14 FE1 2pz -0.0601 0.0183 -0.0712 0.0193 0.0058 -0.1383 -0.0414 0.0066 -0.1094 -0.0053 15 FE1 2pz 1.1793 -0.3298 1.6346 -0.4375 -0.1219 3.4609 1.2925 -0.1554 0.1065 0.1063 16 FE1 2pz 0.2818 -0.0804 -0.2079 0.2528 -0.1438 0.6257 0.2151 0.0523 -0.7398 -0.0906 17 FE1 3d0 -0.0293 -0.0206 0.0995 -0.0279 0.0095 0.0542 -0.0262 0.0038 -0.1512 0.0002 18 FE1 3d0 -0.1310 -0.0336 0.0876 -0.0094 -0.0029 -0.0084 0.0557 -0.0040 0.1564 -0.0043 19 FE1 3d0 0.8344 1.0122 -3.7827 0.8531 -0.1853 -0.8605 -1.0420 0.1961 -0.2681 -0.1847 20 FE1 3d1+ 0.0031 -0.1056 -0.0225 -0.0484 -0.0305 -0.0055 -0.0021 -0.0010 -0.0156 0.1165 21 FE1 3d1+ -0.0062 -0.0723 -0.0483 -0.0908 -0.0350 0.0013 0.0184 0.0282 0.0861 -0.2831 22 FE1 3d1+ 0.0767 0.1627 0.7125 2.6040 -2.0513 -0.0488 -0.0871 -0.2558 -0.0685 0.2089 23 FE1 3d2+ -0.0092 0.0529 -0.0327 -0.0774 0.0213 -0.0041 0.0016 0.0259 -0.0029 0.0182 24 FE1 3d2+ -0.0057 0.0614 -0.0283 -0.1387 0.0293 0.0030 -0.0114 -0.0609 -0.0440 0.0351 25 FE1 3d2+ 0.1890 -0.2686 0.8678 3.3043 1.6407 0.1438 -0.0070 -0.2046 0.1429 0.1853 26 FE1 4f0 -0.0005 0.0007 -0.0007 -0.0002 -0.0006 0.0068 0.0004 0.0001 -0.0027 -0.0001 27 FE1 4f1+ -0.0003 -0.0008 0.0001 0.0019 -0.0014 -0.0001 -0.0002 0.0020 -0.0003 0.0023 28 FE1 4f2+ -0.0001 0.0020 0.0000 0.0011 0.0071 0.0005 0.0001 -0.0002 0.0001 0.0014 29 FE1 4f3+ 0.0020 -0.0001 -0.0003 -0.0010 -0.0006 0.0075 0.0014 -0.0001 0.0020 0.0002 30 FE2 1s -0.0617 -0.0029 -0.0186 0.0117 -0.0014 -0.0092 0.0187 0.0012 -0.0067 -0.0015 31 FE2 1s -0.1351 -0.0111 -0.0267 0.0259 -0.0039 -0.0154 0.1112 -0.0004 -0.0384 -0.0031 32 FE2 1s -0.1862 0.0146 -0.1290 0.0390 -0.0008 -0.0571 -0.2455 0.0189 0.0757 -0.0077 33 FE2 1s 1.2253 -0.6867 3.1976 -0.8828 0.1618 0.2550 2.0659 -0.2582 -0.0188 0.1714 34 FE2 1s -0.5531 0.3123 -5.4902 2.1398 -0.6157 2.5380 -1.3883 0.2809 -0.3191 -0.2806 35 FE2 1s 0.0102 -0.0302 -0.1453 0.1142 -0.0663 0.4740 0.1169 0.0245 -0.3272 -0.0375 36 FE2 2px -0.0018 0.0073 -0.0001 0.0004 0.0095 0.0006 -0.0009 -0.0154 -0.0001 0.0020 37 FE2 2px -0.0134 0.0546 -0.0008 0.0026 0.0711 0.0048 -0.0065 -0.1172 -0.0009 0.0154 38 FE2 2px -0.0038 0.0064 -0.0048 0.0028 0.0345 0.0010 0.0055 0.0888 0.0014 -0.0131 39 FE2 2px 0.1474 -0.0454 0.3037 -0.0185 -1.5581 -0.0756 -0.0532 -0.5831 -0.0432 0.1735 40 FE2 2px 0.0641 -0.4892 -0.1291 -0.1156 -0.4610 -0.0257 0.0363 0.4486 0.0520 -0.3609 41 FE2 2pz -0.0060 -0.0022 0.0166 -0.0064 0.0013 0.0055 -0.0226 0.0010 -0.0015 0.0001 42 FE2 2pz -0.0444 -0.0165 0.1237 -0.0480 0.0098 0.0418 -0.1712 0.0078 -0.0111 0.0005 43 FE2 2pz -0.0947 -0.0054 0.0104 0.0002 0.0015 -0.0606 0.0855 -0.0043 0.0235 -0.0003 44 FE2 2pz 1.5770 -0.2366 0.3547 0.0633 -0.0930 1.6456 0.3503 -0.0509 0.1636 0.0411 45 FE2 2pz -0.2918 0.0697 -1.5964 0.6297 -0.1961 0.9687 0.3134 0.0395 -0.4646 -0.0701 46 FE2 3d0 0.0548 -0.0051 -0.0273 0.0105 -0.0067 0.1616 0.0708 0.0068 -0.2690 -0.0098 47 FE2 3d0 -0.0926 -0.0159 0.0484 -0.0157 0.0053 -0.1176 -0.1298 -0.0138 0.6056 0.0231 48 FE2 3d0 1.6966 -0.0720 1.9134 -0.5596 0.0281 0.6551 1.0379 -0.1463 -0.9103 0.0840 49 FE2 3d1+ 0.0007 0.0310 0.0191 -0.0322 -0.0269 -0.0004 -0.0107 -0.2330 -0.0096 -0.2702 50 FE2 3d1+ 0.0051 0.0056 0.0195 -0.0030 0.0497 0.0002 0.0419 0.7310 0.0168 0.6113 51 FE2 3d1+ 0.0068 -0.4445 -0.1069 1.2805 -1.5089 -0.0493 -0.1175 -1.0753 0.0009 -0.6460 52 FE2 3d2+ -0.0177 0.0326 -0.0363 0.0313 -0.0230 -0.0007 -0.0180 -0.0701 0.0123 0.4209 53 FE2 3d2+ 0.0097 0.0080 0.0406 -0.0026 0.0191 0.0010 0.0460 0.2903 -0.0272 -0.9938 54 FE2 3d2+ 0.2027 -0.5979 0.1138 -1.3109 0.3230 -0.0090 0.0001 -0.2645 0.0081 1.0177 55 FE2 4f0 -0.0022 0.0002 -0.0028 0.0009 0.0000 -0.0055 -0.0032 0.0001 0.0020 -0.0003 56 FE2 4f1+ -0.0001 -0.0004 -0.0011 -0.0007 0.0027 0.0001 0.0001 0.0025 -0.0001 -0.0001 57 FE2 4f2+ 0.0000 0.0002 0.0006 0.0013 0.0007 0.0000 0.0001 0.0027 0.0002 -0.0007 58 FE2 4f3+ -0.0004 -0.0002 0.0007 0.0002 -0.0001 0.0001 0.0011 -0.0002 0.0003 -0.0001 59 H1 1s -0.0660 -0.1042 -0.0820 -0.0012 -0.0437 -0.0236 -0.0246 0.0859 0.0959 0.0311 60 H1 1s -1.0970 -1.8186 -1.0502 0.0434 -0.3870 1.0879 -0.1359 -0.0315 -0.0905 -0.1798 61 H23 1s -0.1275 0.1338 -0.0173 0.0286 0.0322 -0.0272 -0.0505 -0.0836 0.2268 -0.0383 62 H23 1s -2.2734 2.0073 -0.2029 0.2814 0.1481 2.2638 -0.2625 0.1100 -0.2497 0.1364 63 O1 1s -0.0402 -0.0413 -0.0322 0.0030 0.0571 -0.0441 -0.0210 0.0083 -0.0535 0.0112 64 O1 1s 0.4553 0.4505 0.2323 -0.2178 -1.1901 0.1699 0.0503 0.2471 0.0099 0.0155 65 O1 2px 0.0987 0.1758 0.0220 -0.0154 0.0217 -0.2110 0.0107 0.0613 -0.0018 0.0469 66 O1 2px 0.3239 0.6174 -0.0003 -0.0808 0.4020 -0.6279 -0.0658 -0.0277 -0.1029 0.0678 67 O1 2px 1.3699 2.4775 1.1856 -0.7355 -0.5513 -1.0619 0.2667 0.1645 -0.0608 -0.0299 68 O1 2pz 0.0750 -0.0726 -0.0476 -0.0255 -0.1139 0.0481 0.0676 0.0390 0.1044 -0.0089 69 O1 2pz 0.1919 -0.2056 -0.1796 -0.0684 -0.4388 0.1254 0.0490 -0.0490 -0.0272 -0.0010 70 O1 2pz -0.5228 0.0334 -1.8641 -1.1703 -0.1692 -0.0193 -0.8640 0.2799 0.3451 0.0014 71 O1 3d0 0.0104 0.0002 0.0083 0.0105 0.0050 0.0153 0.0062 0.0044 -0.0251 -0.0085 72 O1 3d1+ 0.0045 -0.0002 -0.0005 0.0043 0.0028 0.0018 0.0103 0.0291 0.0165 0.0139 73 O1 3d2+ 0.0017 -0.0066 -0.0085 0.0038 -0.0190 -0.0077 -0.0031 0.0255 0.0288 0.0093 74 O23 1s -0.0893 0.0332 0.0048 0.0213 -0.0517 -0.0962 -0.0425 0.0052 -0.0922 -0.0223 75 O23 1s 0.9107 -0.4089 -0.2712 0.1959 1.1281 0.5005 0.0740 -0.2434 0.0576 -0.0401 76 O23 2px -0.0979 0.0456 0.0995 0.1397 -0.0225 0.2154 0.0021 0.0127 0.0372 -0.2021 77 O23 2px -0.3302 0.1201 0.3111 0.4937 0.0149 0.6609 0.0571 0.0599 0.0329 0.2717 78 O23 2px -1.2333 1.6251 1.0289 0.5332 0.1853 1.1060 -0.2001 -0.0749 0.1578 0.6662 79 O23 2py -0.1897 0.1697 -0.0018 -0.1255 0.0094 0.3637 -0.0221 0.0675 -0.0505 0.1781 80 O23 2py -0.6690 0.5349 0.0746 -0.4452 0.3355 1.1380 0.1056 -0.0829 0.0804 -0.0769 81 O23 2py -2.7681 1.9435 -0.7215 -0.6284 -0.9729 1.7711 -0.3820 0.3373 0.0540 -0.4399 82 O23 2pz 0.1406 0.1107 -0.0415 0.0258 0.1052 0.1156 0.1306 -0.0584 0.1734 0.0296 83 O23 2pz 0.3537 0.3519 -0.1759 0.1262 0.3883 0.3161 0.1148 0.0479 -0.0835 -0.0171 84 O23 2pz -1.7323 0.5247 -4.1890 3.1062 -0.1797 0.0866 -1.9090 0.0609 0.6738 -0.2465 85 O23 3d2- 0.0012 0.0101 -0.0188 -0.0015 0.0292 -0.0092 -0.0085 -0.0186 0.0492 0.0157 86 O23 3d1- -0.0036 -0.0063 0.0124 0.0059 0.0021 -0.0027 -0.0112 0.0377 -0.0215 0.0190 87 O23 3d0 0.0149 -0.0043 -0.0035 -0.0115 -0.0057 0.0281 0.0104 -0.0035 -0.0491 0.0079 88 O23 3d1+ -0.0008 0.0058 0.0089 -0.0137 0.0058 -0.0015 -0.0071 -0.0006 -0.0233 -0.0097 89 O23 3d2+ -0.0041 -0.0078 -0.0075 -0.0054 0.0176 0.0063 0.0033 0.0195 -0.0334 0.0475 90 N12 1s 0.0001 -0.0379 0.0028 0.0007 0.0467 -0.0171 0.0256 0.0057 0.0875 -0.0186 91 N12 2px -0.0022 -0.0415 -0.0868 -0.0469 0.0268 -0.0405 -0.1039 0.0135 -0.3320 -0.0151 92 N12 2px 0.2107 0.0246 -0.9486 -1.4113 -0.5926 0.0699 0.1022 0.1719 0.4164 -0.2696 93 N12 2py 0.0310 0.0096 -0.0485 0.0958 0.0285 -0.0782 -0.2045 -0.0273 -0.6651 0.1010 94 N12 2py 0.6634 0.7102 -0.3195 1.4587 0.3636 0.2279 0.1135 0.0650 0.6484 -0.1825 95 N12 2pz -0.0583 -0.0483 0.0834 -0.0567 0.0665 -0.0470 -0.1017 -0.0623 -0.3947 0.0887 96 N12 2pz -0.7172 -0.0565 1.2817 -1.0760 0.5100 0.0004 0.3842 0.0220 0.8762 -0.0926 97 N3 1s -0.0035 0.0415 0.0007 -0.0051 -0.0442 -0.0134 0.0046 -0.0133 0.0151 0.0256 98 N3 2px -0.0139 -0.0376 0.0575 0.0146 0.0130 0.0323 0.0689 -0.0421 0.1812 0.0791 99 N3 2px -0.4596 0.1861 0.5068 0.3817 0.1454 -0.0513 0.0328 0.1171 -0.0174 -0.2368 100 N3 2pz -0.0494 -0.0112 0.0293 0.0549 -0.0709 -0.0397 -0.0523 0.1161 -0.1817 -0.1656 101 N3 2pz -0.2284 -0.6713 0.8035 0.5740 -0.2972 0.0168 0.1595 -0.2203 0.4038 0.3182 102 N45 1s 0.0158 -0.0213 -0.0087 0.0114 -0.0172 -0.0113 0.0890 -0.0922 -0.0141 0.0117 103 N45 2px 0.0747 -0.0117 0.0912 -0.0051 -0.0526 0.0684 -0.3729 0.0127 0.0422 -0.1150 104 N45 2px -0.0466 0.2392 0.3726 0.4919 -0.3456 -0.1653 0.5301 -0.7176 -0.2125 -0.1963 105 N45 2py 0.1377 -0.0234 0.1593 -0.1206 0.0410 0.1268 -0.6274 0.4899 0.0878 0.0334 106 N45 2py 0.1272 -0.0059 0.8305 -0.9211 0.2074 -0.2770 0.9937 -0.6409 -0.3827 0.4305 107 N45 2pz -0.0553 0.0408 -0.0199 -0.0066 -0.0129 -0.0616 0.3652 -0.3228 -0.1129 0.1003 108 N45 2pz 0.6827 -0.0438 0.5892 -0.5180 0.3234 0.2400 -0.6302 0.6599 -0.0350 0.0047 109 N6 1s 0.0057 0.0199 0.0046 -0.0062 0.0168 -0.0046 0.0534 0.0818 -0.0066 -0.0071 110 N6 2px -0.0664 -0.0149 -0.0651 0.0039 -0.0072 -0.0755 0.4157 0.3678 -0.0471 -0.0088 111 N6 2px -0.0268 0.1410 -0.3455 -0.1294 -0.0510 0.1514 -0.6323 -0.7417 0.1931 0.1967 112 N6 2pz -0.0188 -0.0233 -0.0156 0.0371 -0.0012 -0.0294 0.2059 0.2788 -0.0490 -0.0875 113 N6 2pz 0.3194 0.0542 0.2906 0.2668 -0.3132 0.1098 -0.4057 -0.6327 -0.0280 -0.0011 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8397 0.8828 0.9339 1.0653 1.1578 1.1734 1.1879 1.1994 1.2242 1.2648 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0251 0.0067 0.0021 -0.0016 0.0280 0.0254 -0.0025 -0.0076 -0.0029 0.0385 2 FE1 1s 0.0099 0.0416 0.0091 -0.0058 0.0919 0.0866 -0.0110 -0.0074 -0.0090 0.0927 3 FE1 1s -0.3904 -0.1013 -0.0138 0.0052 -0.0229 -0.0345 0.0125 -0.0634 -0.0021 0.0813 4 FE1 1s 2.1585 0.5432 0.0725 -0.0377 -0.9066 -0.6899 0.0870 0.3087 0.1521 0.1428 5 FE1 1s -0.4064 -0.2747 -0.0546 -0.0845 -2.2055 -2.0988 0.4681 -0.9875 0.2516 -1.0832 6 FE1 1s 0.1515 0.1645 0.0222 0.0232 0.2408 0.1240 0.0516 -0.2114 -0.0162 -0.1399 7 FE1 2px 0.0053 -0.0204 -0.0011 0.0011 -0.0059 0.0077 -0.0003 -0.0034 -0.0057 0.0004 8 FE1 2px 0.0401 -0.1527 -0.0081 0.0084 -0.0447 0.0584 -0.0027 -0.0258 -0.0437 0.0028 9 FE1 2px -0.0159 0.0773 0.0058 -0.0049 0.0287 -0.0338 0.0030 0.0168 0.0387 -0.0044 10 FE1 2px -0.0545 0.0167 0.2255 0.0772 -0.6732 0.5690 -0.9126 -0.2563 -0.7249 0.0348 11 FE1 2px -0.2017 0.7293 0.0703 0.2761 0.0287 -0.0462 0.3565 0.1109 0.1134 0.0173 12 FE1 2pz 0.0109 0.0054 0.0011 -0.0008 -0.0016 0.0015 -0.0011 0.0046 -0.0006 -0.0072 13 FE1 2pz 0.0813 0.0404 0.0080 -0.0063 -0.0117 0.0117 -0.0085 0.0350 -0.0044 -0.0548 14 FE1 2pz 0.0814 -0.0033 -0.0029 0.0038 0.0005 -0.0108 0.0011 0.0074 0.0037 -0.0532 15 FE1 2pz -1.9143 -0.3279 -0.0497 0.0242 0.4901 0.2972 0.0609 -0.6775 -0.0744 0.7234 16 FE1 2pz -0.8221 -0.4467 -0.0593 -0.0120 -0.0608 0.0312 -0.0923 0.1024 -0.0418 0.1871 17 FE1 3d0 0.3449 0.0643 0.0042 0.0053 0.2565 0.2156 -0.0141 -0.1649 -0.0398 0.3422 18 FE1 3d0 -0.5314 -0.1161 -0.0095 -0.0104 -0.6376 -0.5417 0.0437 0.3579 0.0969 -0.8086 19 FE1 3d0 1.4711 -0.0236 0.0024 -0.0289 0.7734 0.8811 -0.2973 0.2465 -0.1986 -0.1052 20 FE1 3d1+ -0.0265 0.0493 0.1222 -0.3558 -0.1398 0.1382 -0.0781 -0.0309 -0.1452 -0.0117 21 FE1 3d1+ 0.1129 -0.3099 -0.2731 0.6950 0.4538 -0.4356 0.2750 0.1114 0.4493 0.0145 22 FE1 3d1+ -0.1646 0.9809 0.4130 -0.8350 -0.0368 0.2276 0.6248 0.1610 0.0701 -0.1617 23 FE1 3d2+ 0.0060 -0.0362 0.0941 -0.4321 0.1285 -0.0748 0.1883 0.0461 0.0632 -0.0157 24 FE1 3d2+ -0.0655 0.2314 -0.1381 0.9732 -0.3995 0.2589 -0.5005 -0.1367 -0.2390 0.0468 25 FE1 3d2+ 0.0885 -0.1559 0.2213 -1.3419 -0.0488 0.2419 0.3422 0.0919 -0.2040 -0.1581 26 FE1 4f0 0.0043 0.0009 0.0002 -0.0002 -0.0076 -0.0063 0.0009 0.0023 0.0010 -0.0065 27 FE1 4f1+ -0.0002 -0.0003 0.0038 0.0004 0.0002 0.0004 -0.0001 0.0001 0.0003 0.0003 28 FE1 4f2+ -0.0002 -0.0005 0.0011 -0.0001 -0.0033 0.0027 -0.0007 -0.0008 -0.0031 0.0005 29 FE1 4f3+ -0.0042 -0.0005 0.0000 0.0001 -0.0024 -0.0027 0.0010 -0.0022 0.0004 0.0041 30 FE2 1s 0.0159 0.0040 0.0015 -0.0008 -0.0071 -0.0003 -0.0057 0.0423 0.0016 -0.0437 31 FE2 1s 0.0418 0.0104 0.0040 -0.0020 -0.0169 0.0034 -0.0187 0.1351 0.0050 -0.1231 32 FE2 1s 0.0418 0.0104 0.0025 -0.0015 -0.0195 -0.0157 0.0030 -0.0116 -0.0012 -0.0651 33 FE2 1s -1.2921 -0.0714 -0.0274 0.0239 -0.5810 -0.6822 0.2744 -0.6255 0.1465 1.1210 34 FE2 1s 0.3190 0.0902 0.0372 0.0464 1.9499 1.8941 -0.3891 0.4921 -0.3118 1.0991 35 FE2 1s -0.1493 -0.1355 -0.0181 -0.0094 -0.0406 0.0486 -0.1038 0.4143 0.0144 0.0824 36 FE2 2px 0.0004 -0.0057 0.0111 -0.0006 -0.0061 0.0066 -0.0019 -0.0019 -0.0001 0.0009 37 FE2 2px 0.0030 -0.0434 0.0851 -0.0044 -0.0470 0.0509 -0.0145 -0.0146 -0.0010 0.0068 38 FE2 2px -0.0030 0.0294 -0.0518 -0.0065 0.0365 -0.0382 0.0140 0.0123 0.0010 -0.0052 39 FE2 2px 0.0034 0.0892 -0.0865 0.0827 0.0040 -0.0019 -0.0648 -0.0182 0.1403 -0.0463 40 FE2 2px 0.0211 0.0005 -0.3712 0.0478 0.2179 -0.2990 0.0636 0.0682 -0.3351 0.0451 41 FE2 2pz 0.0069 0.0005 -0.0001 -0.0001 -0.0057 -0.0057 0.0011 -0.0023 0.0008 -0.0054 42 FE2 2pz 0.0528 0.0040 -0.0007 -0.0010 -0.0445 -0.0442 0.0083 -0.0182 0.0065 -0.0418 43 FE2 2pz -0.0391 -0.0019 0.0013 -0.0003 -0.0085 0.0025 -0.0072 0.0568 0.0016 -0.0481 44 FE2 2pz -0.9839 -0.0646 -0.0080 0.0279 0.4672 0.2660 0.1262 -0.8105 -0.0749 1.2677 45 FE2 2pz 0.1695 0.0177 0.0009 0.0122 0.4717 0.5475 -0.2271 0.8132 -0.0099 0.5776 46 FE2 3d0 0.3537 0.0405 0.0039 -0.0070 -0.1646 -0.1314 0.0156 0.0481 0.0165 -0.2130 47 FE2 3d0 -0.8700 -0.0950 -0.0082 0.0198 0.4651 0.3669 -0.0310 -0.2005 -0.0520 0.6774 48 FE2 3d0 0.1427 -0.1099 -0.0447 -0.0102 -0.2329 -0.3447 0.2011 -0.9456 -0.0181 -0.2420 49 FE2 3d1+ -0.0204 0.1165 -0.3348 -0.1527 -0.0361 0.0510 0.0210 -0.0011 -0.0187 -0.0056 50 FE2 3d1+ 0.0320 -0.2112 0.7140 0.3640 0.0860 -0.1369 -0.0735 0.0004 0.0158 0.0170 51 FE2 3d1+ -0.0443 0.4652 -0.2274 -0.2619 -0.1537 0.3709 0.5290 0.0929 0.1933 -0.1037 52 FE2 3d2+ 0.0358 -0.1080 -0.3020 -0.0312 0.0362 -0.0544 -0.0489 -0.0091 -0.0162 0.0045 53 FE2 3d2+ -0.0954 0.3255 0.6777 0.0745 -0.0915 0.1336 0.1238 0.0260 0.0137 -0.0116 54 FE2 3d2+ 0.1542 -0.8538 -0.5655 0.0472 0.3195 -0.5575 -0.5746 -0.0941 -0.0839 0.1005 55 FE2 4f0 -0.0001 -0.0003 0.0004 0.0000 -0.0072 -0.0057 0.0008 0.0032 0.0012 -0.0138 56 FE2 4f1+ -0.0003 0.0005 0.0016 -0.0021 -0.0005 0.0010 0.0032 0.0006 -0.0027 0.0002 57 FE2 4f2+ 0.0002 0.0002 0.0009 0.0000 0.0027 -0.0032 0.0004 0.0004 -0.0028 -0.0001 58 FE2 4f3+ -0.0006 0.0001 0.0001 -0.0001 -0.0008 0.0004 -0.0003 0.0035 0.0007 0.0019 59 H1 1s 0.0289 0.1806 0.0979 -0.0550 -0.6418 -0.1088 -0.4942 -0.2943 -0.0626 0.3493 60 H1 1s -0.1790 -0.1291 -0.3203 0.2922 1.7107 -0.0738 1.3423 0.7287 0.5103 -0.7532 61 H23 1s 0.1507 -0.0833 -0.0695 0.0010 -0.5439 -0.9015 0.7869 -0.2637 0.1758 0.8329 62 H23 1s -0.4477 -0.1393 0.2767 -0.2088 0.8057 2.3198 -1.9814 0.3565 -0.8315 -1.7841 63 O1 1s -0.0188 0.0164 0.0987 0.0419 -0.0229 0.0510 -0.0692 -0.0023 -0.0584 0.0723 64 O1 1s -0.3040 0.0428 0.1468 0.0282 0.0265 -0.2043 0.0682 -0.0330 0.1924 0.1853 65 O1 2px -0.0210 -0.0010 0.1322 0.0028 0.2722 -0.0535 0.1880 0.1616 0.0840 -0.2216 66 O1 2px 0.2484 0.1561 0.0586 0.0458 -0.6155 0.4182 -0.5406 -0.2773 -0.4468 0.2845 67 O1 2px 0.3049 -0.1614 0.4523 -0.0593 -1.0699 0.1375 -0.9458 -0.6285 -0.1709 0.3427 68 O1 2pz 0.0440 -0.0812 0.2093 0.0074 -0.0111 0.0717 0.0111 0.0728 -0.0667 0.0334 69 O1 2pz -0.2014 -0.0973 -0.0989 -0.0792 0.1908 -0.2677 0.2002 -0.0060 0.2447 -0.0562 70 O1 2pz 0.7707 -0.5135 -0.4518 0.5435 0.7376 0.3750 -0.6966 0.1059 -0.0356 0.1904 71 O1 3d0 -0.0044 -0.0025 0.0141 0.0607 0.0739 0.0170 0.0329 0.0035 0.0085 0.0274 72 O1 3d1+ -0.0242 -0.0195 0.0566 -0.0037 0.0037 0.0041 0.0053 -0.0059 0.0042 -0.0058 73 O1 3d2+ -0.0137 0.0216 0.0302 -0.0097 -0.0829 -0.0348 -0.0636 -0.0335 0.0030 0.0387 74 O23 1s -0.0098 -0.0553 -0.1050 -0.0357 0.0818 -0.0006 0.0496 0.0319 0.0561 0.1487 75 O23 1s -0.5698 -0.2900 -0.1722 -0.0379 -0.3657 -0.0844 -0.0021 -0.1689 -0.1741 0.4462 76 O23 2px 0.0669 -0.1758 -0.0101 0.0877 -0.0102 -0.1925 0.0606 -0.0787 -0.0267 0.2386 77 O23 2px -0.3654 0.2207 0.0533 0.0834 -0.1710 0.2527 -0.1966 0.0357 -0.0716 -0.2875 78 O23 2px -0.0240 -1.2809 0.3391 -1.0135 0.2045 0.7973 -0.8952 0.1179 -0.3359 -0.4800 79 O23 2py -0.0096 0.1291 0.1680 -0.0615 -0.0637 -0.3201 0.3093 -0.0783 0.1676 0.3992 80 O23 2py -0.5411 -0.1538 0.0162 0.0107 -0.3785 0.5942 -0.6130 -0.0629 -0.5384 -0.4538 81 O23 2py -0.5819 0.4390 0.3252 0.5831 0.3564 1.2285 -1.0380 0.4100 -0.1565 -0.7504 82 O23 2pz 0.0213 0.1628 -0.1900 -0.0192 0.0385 0.0060 -0.0616 0.1675 0.0874 0.0364 83 O23 2pz -0.4535 -0.1469 0.0569 0.0913 -0.2881 0.1184 -0.1529 -0.2390 -0.2639 -0.0504 84 O23 2pz 1.1571 1.2562 0.5946 -0.4926 1.1967 1.5073 0.3234 0.7070 -0.2225 0.0669 85 O23 3d2- -0.0177 -0.0055 -0.0055 -0.0607 -0.0885 -0.1049 0.1018 -0.0271 0.0009 0.0850 86 O23 3d1- 0.0541 -0.0411 0.0403 0.0231 -0.0234 0.0147 -0.0127 -0.0003 0.0000 0.0065 87 O23 3d0 -0.0071 -0.0092 -0.0174 -0.0534 0.0832 0.1122 -0.0552 -0.0209 -0.0279 0.0386 88 O23 3d1+ 0.0140 0.0433 0.0433 -0.0509 0.0182 -0.0240 0.0205 0.0140 0.0081 -0.0027 89 O23 3d2+ 0.0041 0.0182 0.0429 -0.1107 0.0540 0.0660 -0.0380 0.0214 -0.0294 -0.0540 90 N12 1s 0.0730 -0.0536 -0.0085 -0.0115 0.0029 0.0008 -0.0050 0.0046 0.0008 -0.0165 91 N12 2px -0.1880 0.0097 0.0014 0.1570 0.1223 -0.1050 -0.0745 -0.0473 -0.0872 0.0650 92 N12 2px 0.3908 -0.3907 -0.0793 0.2136 0.3217 -0.0227 0.0900 0.0577 0.2109 -0.0156 93 N12 2py -0.4188 0.2642 0.0369 -0.0459 0.0173 0.0672 0.1718 -0.1006 0.1050 0.2566 94 N12 2py 0.5597 -0.1991 0.0269 -0.3159 0.2188 0.3560 -0.1362 0.0650 -0.1605 -0.2393 95 N12 2pz -0.2974 0.1723 -0.0071 0.0954 -0.0812 -0.2073 0.0124 0.1292 0.0302 -0.1304 96 N12 2pz 0.4483 -0.2268 -0.0646 0.0463 0.0017 -0.0445 -0.1022 -0.1256 0.0100 0.1629 97 N3 1s 0.0042 0.0949 0.0139 0.0125 0.0015 -0.0007 0.0075 0.0056 0.0019 -0.0082 98 N3 2px 0.0357 0.3209 0.0644 -0.0498 -0.1553 0.0567 -0.0187 0.0405 -0.0270 -0.0025 99 N3 2px -0.0461 -0.3984 -0.0334 -0.1117 -0.0051 -0.2046 0.1174 0.0060 0.1064 -0.0250 100 N3 2pz -0.0517 -0.5755 -0.0515 -0.1234 -0.1994 0.0905 -0.1308 -0.0527 -0.0900 0.0730 101 N3 2pz 0.0422 1.0742 0.1744 0.0150 0.1073 -0.0855 0.3356 0.1008 0.1415 -0.0688 102 N45 1s -0.0138 -0.0260 0.0226 0.0032 -0.0040 0.0035 -0.0012 -0.0013 0.0155 0.0187 103 N45 2px 0.0457 0.0954 -0.0177 -0.0638 0.3440 -0.6175 -0.2916 0.3689 -0.9287 0.1217 104 N45 2px -0.0309 0.0919 0.1433 -0.0170 -0.4786 0.6107 0.4324 -0.2837 0.9368 -0.2144 105 N45 2py 0.0845 0.0740 -0.3451 0.0372 -0.3514 0.4796 0.3572 0.5022 0.1318 0.0735 106 N45 2py 0.0224 -0.4018 -0.0119 -0.0043 0.1153 -0.6238 -0.4766 -0.4589 -0.0289 -0.1443 107 N45 2pz -0.0002 -0.1417 0.1947 0.1525 -0.2352 0.2515 0.2145 0.9251 -0.2850 0.4375 108 N45 2pz 0.1740 0.0203 -0.0981 -0.0079 0.3034 -0.2823 -0.1825 -1.1237 0.0957 -0.5438 109 N6 1s -0.0135 0.0191 -0.0238 -0.0031 0.0027 -0.0068 -0.0010 0.0027 -0.0130 0.0113 110 N6 2px -0.0783 0.1072 -0.3070 0.0190 -0.0409 0.0697 0.3168 -0.1953 -0.4180 -0.0585 111 N6 2px 0.0659 -0.1948 0.0962 -0.0142 0.0992 0.0726 -0.3366 0.1185 0.4379 0.1049 112 N6 2pz -0.0215 0.0845 -0.2127 -0.1755 0.1124 -0.1785 -0.4545 0.3327 0.4108 0.2301 113 N6 2pz 0.1043 0.0094 0.1004 0.0162 -0.0966 0.2530 0.4581 -0.4550 -0.2658 -0.3301 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2699 1.2984 1.3356 1.3561 1.4006 1.4268 1.4835 1.5305 1.7022 2.1285 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0013 0.0023 0.0023 0.0008 -0.0020 0.0073 0.0003 0.0021 -0.0199 -0.0010 2 FE1 1s -0.0113 0.0073 -0.0021 0.0272 -0.0111 0.0172 -0.0005 0.0051 -0.1666 -0.0038 3 FE1 1s 0.0314 0.0027 0.0455 -0.1281 0.0334 0.0689 0.0098 0.0102 0.5551 0.0015 4 FE1 1s -0.0523 -0.1468 -0.2994 0.8093 -0.2110 -0.9061 -0.0944 -0.1457 -4.2286 0.0123 5 FE1 1s 0.2324 -0.2061 -0.2774 0.2456 0.5197 1.4943 0.1305 0.0082 0.8505 0.0262 6 FE1 1s 0.0087 -0.0611 -0.1289 0.2618 0.0550 0.1017 -0.0198 -0.0194 -0.1186 0.0024 7 FE1 2px -0.0252 -0.0192 -0.0003 0.0007 0.0254 -0.0080 -0.0193 0.0262 0.0004 -0.0442 8 FE1 2px -0.1924 -0.1468 -0.0021 0.0053 0.1947 -0.0611 -0.1477 0.2025 0.0031 -0.3487 9 FE1 2px 0.1527 0.1118 -0.0055 -0.0047 -0.1130 0.0312 0.1484 -0.1093 -0.0036 0.4318 10 FE1 2px -0.9574 -0.8569 -0.0288 0.0299 0.4886 -0.1194 0.3559 -0.1932 0.0221 -1.0216 11 FE1 2px -0.3499 -0.0681 0.4901 0.0420 -0.1008 0.0544 -0.3430 0.1469 -0.0216 -0.2239 12 FE1 2pz -0.0035 0.0036 0.0026 -0.0047 -0.0018 0.0085 0.0014 0.0030 0.0187 -0.0003 13 FE1 2pz -0.0263 0.0277 0.0201 -0.0357 -0.0135 0.0649 0.0108 0.0227 0.1459 -0.0022 14 FE1 2pz 0.0099 -0.0179 -0.0225 0.0365 0.0204 -0.0152 -0.0075 -0.0186 -0.1981 0.0026 15 FE1 2pz 0.1475 0.0169 0.1665 -0.4477 0.1521 0.5740 0.0608 0.0873 2.9264 -0.0123 16 FE1 2pz -0.0185 0.1465 0.2792 -0.5442 -0.1885 -0.4802 0.0255 0.0232 0.2836 -0.0050 17 FE1 3d0 0.0151 0.0292 0.0778 -0.1473 -0.0045 0.0023 0.0022 0.0083 0.1126 -0.0004 18 FE1 3d0 -0.0244 -0.0656 -0.1703 0.2958 0.0517 0.1189 0.0050 -0.0109 -0.1945 0.0016 19 FE1 3d0 -0.2068 0.3668 0.4979 -0.9614 -0.0858 0.0739 0.0386 0.0478 -2.0480 0.0000 20 FE1 3d1+ -0.1539 -0.1225 0.0824 0.0009 0.0349 0.0096 -0.2198 -0.2575 0.0067 -0.0219 21 FE1 3d1+ 0.6708 0.5195 -0.1875 0.0349 -0.2000 0.0151 0.5981 0.4196 -0.0147 0.1416 22 FE1 3d1+ 0.5481 -0.1431 0.5863 -0.0577 0.2083 -0.1272 -0.3958 -0.1919 -0.0076 0.1700 23 FE1 3d2+ 0.1812 -0.0255 -0.0330 -0.0209 -0.0012 -0.0263 0.1244 0.2434 -0.0056 0.0110 24 FE1 3d2+ -0.7381 -0.1202 0.1877 0.0738 0.1765 0.0147 -0.2676 -0.4789 0.0140 -0.0925 25 FE1 3d2+ 1.0340 -0.1087 0.8297 0.3074 0.2374 -0.1292 0.8083 -0.3046 0.0092 -0.3230 26 FE1 4f0 -0.0004 -0.0007 -0.0011 0.0025 -0.0008 0.0003 0.0002 0.0008 0.0113 0.0001 27 FE1 4f1+ 0.0029 0.0001 0.0008 0.0018 -0.0051 0.0017 0.0118 -0.0064 0.0001 -0.0002 28 FE1 4f2+ -0.0103 0.0010 0.0053 0.0021 0.0091 -0.0022 -0.0079 -0.0014 0.0005 -0.0097 29 FE1 4f3+ 0.0011 -0.0004 -0.0002 -0.0019 0.0026 0.0063 0.0002 0.0002 0.0106 0.0000 30 FE2 1s -0.0098 0.0023 -0.0080 0.0257 -0.0226 -0.0555 -0.0029 0.0005 0.0145 -0.0008 31 FE2 1s -0.0289 0.0061 -0.0248 0.0799 -0.0703 -0.1773 -0.0100 0.0014 0.0417 -0.0031 32 FE2 1s -0.0089 0.0056 -0.0018 0.0047 -0.0056 0.0055 0.0039 0.0003 0.0093 0.0026 33 FE2 1s 0.2875 -0.2899 -0.2019 0.3190 0.2377 0.2593 -0.0177 -0.0466 1.0633 -0.0026 34 FE2 1s -0.2042 0.3277 0.4994 -0.7453 -0.5177 -1.3283 -0.0809 0.0378 -0.3359 -0.0213 35 FE2 1s -0.0251 0.0431 0.0884 -0.1764 -0.0436 -0.1019 0.0077 0.0139 0.1559 -0.0043 36 FE2 2px -0.0156 -0.0015 -0.0024 0.0003 0.0192 -0.0057 -0.0029 0.0190 0.0007 0.1330 37 FE2 2px -0.1209 -0.0113 -0.0184 0.0020 0.1504 -0.0445 -0.0227 0.1489 0.0056 1.0725 38 FE2 2px 0.0959 -0.0006 0.0316 0.0047 -0.1418 0.0433 0.0784 -0.1888 -0.0053 -1.3273 39 FE2 2px 0.3982 0.1321 -0.0469 -0.0387 -0.0981 0.0108 -0.6238 0.3987 -0.0080 1.2360 40 FE2 2px -0.1841 0.0932 0.0526 0.0626 0.1305 -0.0205 0.0852 -0.0770 0.0059 0.3746 41 FE2 2pz 0.0006 -0.0007 -0.0012 0.0011 0.0027 0.0079 0.0007 0.0000 0.0083 -0.0008 42 FE2 2pz 0.0047 -0.0057 -0.0093 0.0083 0.0210 0.0620 0.0058 -0.0001 0.0661 -0.0064 43 FE2 2pz -0.0157 0.0048 -0.0073 0.0321 -0.0422 -0.1087 -0.0068 0.0007 -0.0213 0.0074 44 FE2 2pz 0.2104 -0.0681 0.1159 -0.3193 0.2186 0.4177 0.0019 0.0048 0.8132 -0.0058 45 FE2 2pz -0.0382 0.0312 0.1160 -0.2009 -0.0271 -0.1384 -0.0266 0.0098 0.0743 -0.0123 46 FE2 3d0 -0.0144 -0.0035 -0.0294 0.0527 -0.0010 0.0211 0.0027 0.0018 -0.0003 0.0002 47 FE2 3d0 0.0516 0.0113 0.1026 -0.1991 0.0253 0.0028 -0.0050 -0.0002 0.1370 -0.0022 48 FE2 3d0 0.1035 -0.0300 -0.0608 0.0906 -0.0239 -0.0472 0.0267 -0.0171 0.0967 0.0165 49 FE2 3d1+ 0.0299 -0.0014 0.0577 0.0284 -0.0033 0.0026 0.0798 -0.0936 0.0009 0.0002 50 FE2 3d1+ -0.1314 0.0083 -0.1645 -0.0820 0.0692 -0.0248 -0.3149 0.3522 -0.0027 -0.0001 51 FE2 3d1+ 0.6190 -0.0418 0.1713 -0.0820 -0.0861 -0.0245 -0.3841 0.0229 -0.0173 0.5629 52 FE2 3d2+ 0.0043 -0.0232 -0.0255 0.0029 -0.0462 0.0127 0.0811 -0.0109 0.0004 -0.0011 53 FE2 3d2+ -0.0647 0.0343 0.0622 -0.0234 0.1672 -0.0500 -0.2780 0.0778 -0.0022 -0.0050 54 FE2 3d2+ -0.0203 0.4409 -0.1798 0.1988 -0.2929 0.1612 0.1504 0.0052 0.0183 0.3123 55 FE2 4f0 -0.0005 -0.0003 -0.0018 0.0026 0.0018 0.0058 0.0001 0.0000 -0.0118 -0.0001 56 FE2 4f1+ -0.0007 -0.0008 0.0030 0.0011 -0.0026 0.0011 0.0081 -0.0130 0.0002 -0.0065 57 FE2 4f2+ -0.0006 -0.0038 -0.0010 -0.0008 -0.0035 0.0006 0.0126 -0.0074 -0.0001 -0.0041 58 FE2 4f3+ -0.0002 -0.0003 -0.0002 0.0016 -0.0022 -0.0061 -0.0002 -0.0001 0.0055 -0.0002 59 H1 1s 0.7725 0.1319 -0.1510 0.0029 -0.0942 -0.0146 0.2529 -0.0154 0.3547 -0.0288 60 H1 1s -1.1319 0.3138 0.4198 -0.2587 -0.3665 0.2854 -0.3937 -0.6023 0.8579 0.2871 61 H23 1s -0.5788 -0.2476 0.1860 -0.0900 0.1232 -0.0636 -0.2556 0.0197 0.7074 0.0227 62 H23 1s 0.6369 0.1488 -0.1878 -0.2065 0.1630 0.1327 0.4859 0.7875 1.7184 -0.2980 63 O1 1s -0.0163 -0.0493 -0.0807 -0.0654 0.0164 -0.0821 0.0375 -0.0213 -0.3129 -0.2289 64 O1 1s 0.4518 0.1946 -0.2286 -0.2143 0.0526 -0.1299 0.1283 0.4648 -0.1801 -0.2438 65 O1 2px 0.0204 0.1731 0.1253 -0.0255 -0.3538 0.1675 0.0016 -0.6034 0.5179 0.0399 66 O1 2px -0.7224 -0.6353 -0.1279 0.0961 0.7290 -0.3335 -0.3641 0.7676 -1.6626 -0.1514 67 O1 2px 0.8797 -0.1127 -0.4892 0.0197 0.0044 -0.1856 0.2462 0.2282 -0.6555 -0.2190 68 O1 2pz -0.2215 -0.2897 0.0224 0.2061 -0.1180 -0.5440 0.6916 -0.1144 0.0361 -0.0201 69 O1 2pz 0.6057 0.5819 -0.1393 -0.3988 0.1320 0.9414 -1.0925 0.4327 -0.0349 0.2319 70 O1 2pz -0.4908 -0.0191 -0.0543 0.2443 -0.4954 -0.4001 0.5032 0.0657 -0.5478 0.6967 71 O1 3d0 -0.0663 0.0113 0.0277 -0.0180 0.0287 -0.0138 -0.0335 0.0334 -0.0142 0.1567 72 O1 3d1+ 0.0068 -0.0088 -0.0112 -0.0106 0.0355 0.0569 -0.1126 0.0901 -0.0254 -0.1705 73 O1 3d2+ 0.1411 0.0443 -0.0117 0.0058 -0.0283 0.0131 0.0424 -0.0442 0.0870 0.1714 74 O23 1s 0.0396 0.0397 0.1117 0.0220 -0.0258 -0.1196 -0.0592 -0.0165 -0.6199 0.2233 75 O23 1s -0.3535 -0.1975 0.3739 -0.0937 -0.0338 -0.0475 -0.1352 -0.4884 -0.3133 0.2323 76 O23 2px 0.0318 -0.5825 -0.6539 -0.3435 -0.7379 0.1715 -0.1664 -0.3408 -0.5172 0.0925 77 O23 2px -0.2636 0.7504 1.1407 0.4668 1.2356 -0.2246 0.1831 0.3664 1.6760 -0.2211 78 O23 2px 1.2865 0.0978 -0.5721 0.0803 -0.5618 0.2835 0.7929 -0.0105 0.6771 -0.2628 79 O23 2py 0.1444 0.4131 0.4690 0.2858 0.1012 -0.0361 0.0604 -0.5825 -0.8762 0.0005 80 O23 2py -0.8377 -0.9624 -0.6298 -0.5856 0.0022 0.1382 -0.4259 0.8888 2.8654 -0.0744 81 O23 2py -0.0136 0.0038 -0.2054 -0.1106 0.3278 0.1237 -0.1378 0.3853 1.1397 -0.1153 82 O23 2pz 0.1047 0.3072 -0.1416 0.3131 -0.4502 -0.9735 -0.7526 0.0810 0.0677 0.0209 83 O23 2pz -0.4171 -0.5965 0.3617 -0.5282 0.8393 1.6955 1.2088 -0.3647 -0.0391 -0.2357 84 O23 2pz 0.1076 0.2681 0.1897 -0.1014 -0.1501 -1.2321 -0.6529 -0.0754 -1.1312 -0.7101 85 O23 3d2- -0.1029 -0.0906 -0.0080 -0.0370 0.0050 0.0077 -0.0643 0.0414 0.1464 0.0277 86 O23 3d1- -0.0144 0.0260 -0.0026 0.0162 -0.0138 -0.1107 -0.1269 0.0490 0.0423 0.0062 87 O23 3d0 0.0668 -0.0012 -0.0019 -0.0337 -0.0275 -0.0059 0.0294 -0.0370 -0.0268 -0.1562 88 O23 3d1+ 0.0128 -0.0403 -0.0038 -0.0233 -0.0462 -0.0629 -0.0122 0.0924 0.0199 -0.3385 89 O23 3d2+ 0.0543 -0.0357 -0.0425 -0.0284 -0.0660 0.0094 -0.0289 -0.0269 -0.0857 0.3889 90 N12 1s 0.0190 0.0205 -0.0049 0.0139 0.0175 0.0177 0.0057 -0.0111 -0.0175 0.0006 91 N12 2px 0.2875 -0.6540 0.7001 0.5556 -0.4212 0.1670 -0.1651 0.3034 0.0787 0.0530 92 N12 2px -0.2438 0.7296 -0.9420 -0.6552 0.3069 -0.0592 -0.0748 -0.1138 -0.2855 -0.0281 93 N12 2py -0.2709 0.2794 -0.6729 0.3848 -0.0365 0.0520 0.1448 0.0550 0.1498 -0.0441 94 N12 2py 0.4935 -0.1312 0.8053 -0.3032 0.2461 0.0007 0.2906 -0.1221 -0.5005 -0.0244 95 N12 2pz 0.1180 -0.0488 0.3269 -0.9993 0.0234 -0.4812 0.0630 0.0133 -0.0178 -0.0044 96 N12 2pz -0.0470 -0.0922 -0.7047 1.2761 -0.0539 0.3408 0.0613 0.0474 0.2959 -0.0424 97 N3 1s -0.0163 -0.0289 -0.0057 -0.0026 0.0014 0.0107 -0.0069 0.0063 -0.0078 -0.0003 98 N3 2px -0.3299 0.2876 0.1750 -0.1227 -0.5278 0.2248 0.1613 0.3638 -0.1242 -0.0132 99 N3 2px 0.5044 -0.0892 -0.1779 0.1805 0.4843 -0.2838 0.1356 -0.2667 0.3162 -0.0328 100 N3 2pz -0.1703 0.3164 0.1697 -0.0428 -0.2454 -0.0051 0.0113 0.0364 -0.0016 0.0039 101 N3 2pz 0.1629 -0.3695 -0.0611 0.3013 0.2794 -0.0374 -0.1715 -0.1335 0.1404 0.0432 102 N45 1s 0.0170 0.0041 0.0007 -0.0022 -0.0022 0.0113 -0.0015 -0.0012 0.0031 -0.0009 103 N45 2px -0.0835 0.1813 -0.0842 0.0552 0.0823 0.0136 0.0238 0.0205 0.0034 0.0278 104 N45 2px 0.1966 -0.3921 0.1282 -0.0729 -0.1105 -0.0779 0.0410 -0.1067 -0.0343 -0.1607 105 N45 2py 0.1095 -0.1279 0.0189 -0.0069 -0.0071 0.0319 0.0201 -0.0133 -0.0002 0.0570 106 N45 2py -0.0477 0.2680 -0.1083 0.1659 -0.1053 -0.0433 0.0176 -0.0081 -0.0302 0.0535 107 N45 2pz 0.2273 0.0094 -0.0389 -0.0174 0.0603 0.1601 -0.0418 0.0359 0.0507 -0.0378 108 N45 2pz -0.4015 0.0444 0.0230 0.1311 -0.1237 -0.4634 0.1383 -0.0709 -0.2082 -0.0794 109 N6 1s -0.0124 -0.0065 0.0006 -0.0032 0.0092 0.0029 0.0021 0.0009 0.0018 0.0009 110 N6 2px 0.0632 0.0107 -0.0046 -0.0110 -0.0011 -0.0291 0.0360 -0.0027 -0.0026 0.0636 111 N6 2px 0.0259 0.0439 0.0227 -0.0066 -0.0744 0.0956 0.0191 -0.0429 0.0268 -0.0427 112 N6 2pz -0.1891 -0.0912 0.0316 -0.0086 0.0729 0.0771 0.0359 -0.0384 0.0300 0.0337 113 N6 2pz 0.3599 0.0706 -0.0418 0.0106 -0.2001 -0.2275 -0.1353 0.0605 -0.1185 0.0987 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.1668 2.1763 2.2143 2.2869 2.3396 2.3750 2.5033 2.5460 2.6774 2.7468 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0367 -0.0016 0.0759 0.0071 0.0004 -0.0010 -0.0041 -0.2600 0.0022 0.0284 2 FE1 1s -0.1834 -0.0071 0.3577 0.0243 0.0017 -0.0038 -0.0158 -1.0437 0.0102 0.1539 3 FE1 1s 0.2944 0.0080 -0.4756 0.0124 -0.0013 0.0017 0.0105 0.8355 -0.0147 -0.3400 4 FE1 1s -1.0484 -0.0150 1.0755 -0.0126 -0.0054 0.0045 0.0066 -0.3698 0.0536 1.6867 5 FE1 1s -3.6459 0.0965 -0.6336 3.3877 -0.1043 -0.0410 0.0079 0.6802 -0.0531 -1.2501 6 FE1 1s -0.4049 0.0094 -0.0136 0.2394 -0.0063 -0.0016 0.0023 0.1092 -0.0005 0.0373 7 FE1 2px -0.0011 -0.0565 -0.0015 -0.0007 -0.0497 0.0337 -0.0148 0.0002 0.0032 -0.0004 8 FE1 2px -0.0088 -0.4470 -0.0121 -0.0053 -0.3964 0.2695 -0.1196 0.0019 0.0262 -0.0028 9 FE1 2px 0.0115 0.5877 0.0159 0.0063 0.5002 -0.3454 0.1148 -0.0018 -0.0416 0.0041 10 FE1 2px -0.0068 -0.1328 -0.0078 -0.0134 -1.0686 0.5584 0.2150 -0.0006 1.2733 -0.0387 11 FE1 2px -0.0012 -0.1035 0.0020 -0.0135 -0.1884 0.0912 0.0281 0.0081 0.2691 -0.0075 12 FE1 2pz 0.0672 0.0002 -0.0687 0.0216 -0.0001 -0.0008 -0.0018 -0.0970 0.0015 0.0462 13 FE1 2pz 0.5314 0.0016 -0.5444 0.1715 -0.0012 -0.0062 -0.0145 -0.7796 0.0123 0.3735 14 FE1 2pz -0.6259 -0.0021 0.6548 -0.1814 0.0009 0.0074 0.0183 0.9839 -0.0164 -0.5096 15 FE1 2pz 1.4065 -0.0091 -0.6523 0.1006 0.0083 -0.0153 -0.0455 -1.8794 -0.0076 -0.4116 16 FE1 2pz 1.0988 -0.0245 0.0341 -0.7845 0.0220 0.0059 -0.0086 -0.4355 0.0084 0.1521 17 FE1 3d0 -0.0249 -0.0008 0.0436 -0.0197 0.0008 -0.0002 -0.0003 -0.0331 0.0031 0.1046 18 FE1 3d0 -0.0217 0.0065 -0.2218 0.1232 -0.0046 -0.0007 0.0000 0.0570 -0.0117 -0.3998 19 FE1 3d0 -0.0025 -0.0209 0.6477 -0.3707 0.0088 0.0105 0.0187 0.7974 0.0099 0.2317 20 FE1 3d1+ 0.0001 0.0102 0.0001 0.0009 0.0618 0.0061 0.0661 -0.0002 -0.0138 0.0001 21 FE1 3d1+ -0.0023 -0.0916 -0.0018 0.0006 -0.0622 -0.0234 -0.1934 0.0017 -0.1245 0.0030 22 FE1 3d1+ 0.0053 -0.1087 0.0007 -0.0091 0.4458 -0.2687 -0.1608 0.0110 -0.6710 0.0220 23 FE1 3d2+ 0.0010 0.0297 0.0003 0.0003 0.0352 -0.0599 0.0922 -0.0011 -0.0090 -0.0004 24 FE1 3d2+ -0.0024 -0.0597 0.0001 -0.0032 -0.2387 0.2321 -0.2799 0.0033 0.1821 -0.0024 25 FE1 3d2+ -0.0001 -0.1076 -0.0058 -0.0105 -0.4533 0.1850 -0.2621 0.0097 0.2749 -0.0076 26 FE1 4f0 0.0025 0.0005 -0.0247 0.0019 -0.0001 -0.0002 0.0000 -0.0027 -0.0007 -0.0245 27 FE1 4f1+ -0.0002 -0.0159 -0.0005 -0.0002 -0.0076 0.0013 -0.0050 -0.0001 0.0191 -0.0001 28 FE1 4f2+ -0.0001 -0.0067 -0.0002 -0.0004 -0.0251 0.0217 -0.0173 -0.0001 -0.0059 0.0005 29 FE1 4f3+ 0.0147 0.0008 -0.0383 0.0064 -0.0001 -0.0001 -0.0002 -0.0050 -0.0011 -0.0372 30 FE2 1s -0.0403 -0.0018 0.1237 0.3916 -0.0066 -0.0062 -0.0057 -0.1837 -0.0004 -0.0476 31 FE2 1s -0.1609 -0.0073 0.4942 1.6203 -0.0275 -0.0261 -0.0244 -0.7888 -0.0012 -0.1910 32 FE2 1s 0.1213 0.0060 -0.3986 -1.5064 0.0261 0.0251 0.0246 0.8228 -0.0002 0.1467 33 FE2 1s -0.0193 0.0090 -0.3254 1.2321 -0.0225 -0.0277 -0.0449 -1.8977 -0.0033 -0.3104 34 FE2 1s 4.0978 -0.0989 0.5161 -3.9677 0.1157 0.0523 0.0122 0.5105 0.0328 0.7244 35 FE2 1s 0.3592 -0.0069 -0.0493 -0.2010 0.0055 0.0012 -0.0022 -0.1439 0.0036 0.0713 36 FE2 2px -0.0009 -0.0724 -0.0012 0.0010 0.0400 0.0067 -0.0238 0.0005 -0.0036 0.0002 37 FE2 2px -0.0074 -0.5853 -0.0098 0.0079 0.3257 0.0549 -0.1951 0.0042 -0.0298 0.0016 38 FE2 2px 0.0085 0.6919 0.0113 -0.0098 -0.4299 -0.0439 0.2822 -0.0062 0.0237 -0.0018 39 FE2 2px -0.0005 -0.2055 -0.0010 0.0138 0.7293 -0.2857 -0.4519 0.0083 -0.1782 0.0084 40 FE2 2px 0.0018 -0.0338 0.0014 -0.0011 0.1711 -0.0620 -0.1193 0.0036 0.0324 -0.0001 41 FE2 2pz 0.1326 -0.0039 0.0607 -0.0467 0.0013 0.0005 0.0003 0.0235 -0.0003 -0.0126 42 FE2 2pz 1.0713 -0.0312 0.4921 -0.3786 0.0109 0.0042 0.0022 0.1936 -0.0022 -0.1045 43 FE2 2pz -1.3356 0.0382 -0.5823 0.5286 -0.0148 -0.0060 -0.0030 -0.2624 0.0018 0.1074 44 FE2 2pz 1.8266 -0.0313 -0.0812 -0.8773 0.0294 0.0036 -0.0187 -0.6054 0.0033 -0.0482 45 FE2 2pz 1.2813 -0.0287 0.0456 -1.0389 0.0297 0.0129 0.0020 -0.0171 0.0128 0.2942 46 FE2 3d0 -0.0089 0.0002 -0.0008 0.0406 -0.0009 -0.0004 0.0000 -0.0057 0.0002 0.0148 47 FE2 3d0 0.0646 -0.0004 -0.0438 -0.1308 0.0031 0.0007 -0.0016 -0.0701 0.0009 -0.0021 48 FE2 3d0 0.6014 -0.0035 -0.1990 0.3432 -0.0028 -0.0090 -0.0170 -0.4620 -0.0021 0.0577 49 FE2 3d1+ -0.0011 -0.0822 -0.0018 0.0010 -0.0433 0.0817 0.0687 -0.0021 -0.0304 0.0006 50 FE2 3d1+ 0.0042 0.3019 0.0071 -0.0036 0.1267 -0.2870 -0.1935 0.0061 0.1023 -0.0021 51 FE2 3d1+ 0.0068 -0.1151 0.0028 -0.0021 0.5217 0.0475 -0.1976 0.0112 -0.1428 0.0076 52 FE2 3d2+ -0.0011 -0.0359 -0.0012 0.0026 0.0111 0.0516 0.0355 -0.0016 -0.0178 0.0003 53 FE2 3d2+ 0.0042 0.1391 0.0048 -0.0081 0.0045 -0.1470 -0.1004 0.0056 0.0671 -0.0010 54 FE2 3d2+ -0.0093 -0.1255 -0.0070 0.0145 -0.2197 -0.0639 -0.0721 -0.0102 0.0789 -0.0047 55 FE2 4f0 -0.0083 0.0005 -0.0018 -0.0010 -0.0002 0.0000 0.0002 0.0104 -0.0002 -0.0085 56 FE2 4f1+ 0.0000 -0.0119 -0.0002 -0.0002 -0.0049 0.0088 0.0085 -0.0002 -0.0107 0.0002 57 FE2 4f2+ -0.0005 -0.0096 -0.0003 0.0005 -0.0013 0.0057 0.0079 -0.0004 -0.0118 0.0003 58 FE2 4f3+ 0.0006 0.0000 0.0031 0.0044 0.0001 0.0000 -0.0001 -0.0063 -0.0002 -0.0029 59 H1 1s -0.1045 -0.2127 0.1488 0.0379 -0.1349 0.1066 -0.0978 -0.1370 -0.6094 -0.4307 60 H1 1s -0.0713 -0.1537 -0.1136 -0.2021 -0.1303 0.0855 -0.1877 0.3147 0.4351 0.1212 61 H23 1s -0.1962 0.2078 0.3131 0.0763 0.1359 -0.1093 0.0859 -0.2705 0.5755 -0.9059 62 H23 1s -0.1366 0.1695 -0.2289 -0.3828 0.1362 -0.0751 0.2125 0.6068 -0.4301 0.2757 63 O1 1s 0.2876 -0.2170 0.0806 0.2671 0.5676 -0.1911 0.4017 -0.4265 -0.7987 -0.3303 64 O1 1s 0.4495 -0.0713 0.0158 0.4405 1.0754 -0.5479 0.6471 -0.8389 -1.5768 -0.6083 65 O1 2px -0.0174 -0.2434 0.0638 0.0245 -0.0415 0.1009 -0.0332 -0.0425 -0.1094 -0.1296 66 O1 2px 0.1124 0.6022 -0.0877 -0.0912 0.1391 -0.1940 0.1427 0.2517 0.6382 0.6156 67 O1 2px 0.0242 0.1790 0.2509 0.1852 0.1703 -0.0954 0.1906 -0.4239 -0.6173 -0.0431 68 O1 2pz 0.0307 -0.0554 0.0571 -0.0215 -0.0902 0.0635 0.0411 0.0322 0.0403 0.0581 69 O1 2pz 0.0431 0.0883 -0.1033 0.0526 0.3520 -0.2325 -0.1012 -0.0553 -0.2200 -0.2301 70 O1 2pz 0.3067 0.0319 0.2567 -0.6679 0.1834 -0.1061 -0.1067 0.4822 0.0475 0.1102 71 O1 3d0 0.1164 0.2796 -0.0746 0.3337 -0.0299 0.4429 0.4075 0.2293 -0.4306 -0.2805 72 O1 3d1+ -0.0465 -0.4660 0.3929 0.1853 -0.1914 0.3428 0.2201 -0.0025 0.1153 0.2843 73 O1 3d2+ 0.1291 0.1929 -0.1779 0.1919 0.0018 0.2419 0.2581 0.2187 0.6036 0.3447 74 O23 1s 0.5875 0.1912 0.1824 0.5041 -0.5694 0.1764 -0.4375 -0.8238 0.7757 -0.7243 75 O23 1s 0.9012 0.0389 0.0437 0.8336 -1.0783 0.5206 -0.7145 -1.6291 1.5342 -1.3448 76 O23 2px 0.0119 -0.1100 -0.0721 -0.0205 0.0331 0.0459 0.0640 0.0407 0.0143 0.1311 77 O23 2px -0.0990 0.2419 0.1068 0.0830 -0.0482 -0.1097 -0.2039 -0.2451 0.0395 -0.6289 78 O23 2px -0.0209 0.2652 -0.2563 -0.1553 -0.2014 -0.0539 0.0811 0.3950 -0.5676 0.0722 79 O23 2py 0.0180 -0.2146 -0.1261 -0.0406 -0.0668 0.0923 -0.0709 0.0737 -0.1218 0.2322 80 O23 2py -0.1652 0.5585 0.1897 0.1558 0.1885 -0.1705 0.2597 -0.4367 0.6550 -1.1104 81 O23 2py -0.0362 0.0820 -0.4331 -0.2990 0.3163 -0.0656 0.2080 0.7117 -0.3886 0.1146 82 O23 2pz 0.0660 0.0495 0.1189 -0.0450 0.0937 -0.0622 -0.0388 0.0696 -0.0364 0.1205 83 O23 2pz 0.0753 -0.0824 -0.2163 0.1048 -0.3603 0.2272 0.0950 -0.1239 0.2032 -0.4801 84 O23 2pz 0.6273 -0.0755 0.5160 -1.4020 -0.1202 0.1453 0.1410 0.9955 -0.0301 0.2270 85 O23 3d2- 0.2154 -0.0003 -0.3136 0.3101 -0.4744 -0.1072 -0.5312 0.3932 -0.6827 0.6452 86 O23 3d1- 0.0622 -0.4501 -0.7093 -0.3285 -0.5175 -0.1204 0.6045 -0.0172 0.0662 -0.5025 87 O23 3d0 0.2122 -0.2762 -0.1750 0.6513 0.0072 -0.4506 -0.3993 0.4945 0.4034 -0.5892 88 O23 3d1+ 0.0340 -0.0972 -0.4090 -0.1642 0.5332 0.9086 -0.6128 0.0087 0.0701 -0.2849 89 O23 3d2+ -0.1133 0.3680 0.1959 -0.2008 -0.7857 0.3085 -0.4324 -0.2234 -0.0241 -0.3582 90 N12 1s -0.0012 0.0008 0.0016 -0.0009 0.0007 -0.0009 0.0014 -0.0115 0.0007 0.0160 91 N12 2px 0.0138 -0.0191 -0.0263 0.0029 0.0270 -0.0468 0.0162 -0.0610 -0.0224 0.0391 92 N12 2px 0.0849 0.1365 0.1065 -0.0508 0.1497 -0.0103 0.1505 -0.0429 -0.1002 0.0410 93 N12 2py 0.0233 -0.0287 -0.0460 0.0042 -0.0492 0.0116 0.0106 -0.1059 0.0333 0.0658 94 N12 2py 0.1440 -0.0695 0.1765 -0.0977 -0.1062 0.0473 -0.1531 -0.0604 0.0986 0.0638 95 N12 2pz 0.0138 -0.0439 0.0110 -0.0257 -0.0408 -0.0221 0.0192 -0.0509 0.0295 0.0968 96 N12 2pz -0.1196 0.0844 -0.1031 0.0213 -0.0508 0.0818 0.0435 -0.0399 0.1176 0.0242 97 N3 1s -0.0006 -0.0009 0.0002 -0.0002 -0.0007 0.0006 -0.0019 -0.0061 0.0000 0.0080 98 N3 2px -0.0160 -0.0420 0.0279 -0.0032 -0.0358 -0.0137 0.0224 0.0654 0.0169 -0.0425 99 N3 2px -0.0825 0.0259 -0.1043 0.0532 -0.0209 0.0349 -0.0568 0.0373 0.0276 -0.0366 100 N3 2pz 0.0080 0.0385 0.0034 -0.0078 0.0362 0.0206 -0.0191 -0.0279 -0.0225 0.0478 101 N3 2pz -0.0588 -0.0728 -0.0495 0.0001 0.0525 -0.0803 -0.0450 -0.0131 -0.1191 0.0199 102 N45 1s -0.0047 -0.0017 -0.0016 0.0100 -0.0003 0.0004 0.0013 -0.0070 -0.0012 0.0008 103 N45 2px -0.0706 -0.0408 -0.0094 0.0386 -0.0199 0.0003 -0.0051 -0.0044 0.0148 -0.0018 104 N45 2px -0.0406 0.1006 -0.0229 0.1891 0.1368 0.0990 0.0822 -0.1160 -0.1096 0.0074 105 N45 2py -0.1214 -0.0354 -0.0152 0.0692 0.0375 0.0231 0.0037 -0.0082 -0.0171 -0.0017 106 N45 2py -0.0821 -0.0740 -0.0492 0.3328 -0.1628 -0.0396 -0.0106 -0.2065 0.0292 0.0035 107 N45 2pz 0.0722 0.0431 0.0123 -0.0801 -0.0060 -0.0059 -0.0091 0.0360 0.0143 0.0063 108 N45 2pz 0.1059 0.0020 -0.0264 0.0571 -0.1177 -0.0358 0.0449 -0.0487 0.0192 0.0331 109 N6 1s -0.0021 0.0015 -0.0005 0.0039 -0.0008 -0.0008 -0.0013 -0.0028 0.0014 0.0003 110 N6 2px 0.0702 -0.0551 0.0078 -0.0399 0.0260 0.0215 0.0006 0.0053 -0.0075 0.0017 111 N6 2px 0.0406 -0.0189 0.0235 -0.1807 -0.0595 0.0244 0.0411 0.1104 -0.0276 -0.0031 112 N6 2pz 0.0339 -0.0458 0.0044 -0.0379 0.0073 0.0075 0.0113 0.0168 -0.0136 0.0035 113 N6 2pz 0.0575 -0.0021 -0.0115 0.0275 0.1232 0.0341 -0.0529 -0.0195 -0.0211 0.0191 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7989 2.9969 3.2651 3.4201 3.4645 4.8770 4.8814 4.8919 4.8963 5.2650 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0025 0.1024 0.6645 -0.0005 0.0316 0.0001 -0.0052 -0.0001 0.0326 0.0092 2 FE1 1s 0.0111 0.5141 2.9147 -0.0053 0.2290 0.0006 -0.0238 -0.0003 0.1621 0.0452 3 FE1 1s -0.0127 -0.7949 -3.1811 0.0196 -0.6553 -0.0007 0.0237 0.0003 -0.2320 -0.0593 4 FE1 1s 0.0239 2.2348 3.8989 -0.1024 3.0901 0.0013 -0.0556 0.0000 0.5584 0.0736 5 FE1 1s -0.0119 0.3626 -0.8145 0.0503 -1.3661 0.0077 -0.1253 -0.0012 0.0865 0.3269 6 FE1 1s -0.0005 0.1553 0.1304 0.0027 -0.0715 0.0007 -0.0096 0.0003 0.0408 0.0376 7 FE1 2px 0.0954 -0.0004 -0.0003 0.0843 0.0029 -0.0008 0.0000 0.0035 0.0000 -0.0001 8 FE1 2px 0.7761 -0.0034 -0.0024 0.7058 0.0241 -0.0069 -0.0004 0.0321 -0.0001 -0.0006 9 FE1 2px -1.0352 0.0044 0.0035 -0.8674 -0.0297 0.0133 0.0006 -0.0516 0.0002 0.0014 10 FE1 2px 1.1828 -0.0013 -0.0065 -1.6113 -0.0624 -0.0509 -0.0012 0.0099 0.0013 -0.0010 11 FE1 2px 0.2006 -0.0012 0.0022 -0.1210 -0.0002 -0.0123 -0.0007 -0.0076 0.0012 0.0017 12 FE1 2pz 0.0004 0.0527 -0.0427 -0.0014 0.0380 0.0000 0.0005 0.0000 -0.0019 -0.0007 13 FE1 2pz 0.0031 0.4320 -0.3549 -0.0115 0.3172 -0.0001 0.0046 0.0000 -0.0170 -0.0090 14 FE1 2pz -0.0039 -0.4668 0.5447 0.0138 -0.3753 0.0002 -0.0082 -0.0001 0.0422 0.0222 15 FE1 2pz -0.0067 -1.4357 -2.2528 0.0474 -1.5115 -0.0013 0.0404 0.0008 -0.4514 -0.1269 16 FE1 2pz 0.0027 -0.2249 -0.1597 -0.0071 0.1809 -0.0018 0.0264 0.0002 -0.0853 -0.1020 17 FE1 3d0 -0.0004 -0.0649 -0.0491 0.0006 -0.0253 -0.0001 0.0057 0.0000 -0.0246 -0.0054 18 FE1 3d0 -0.0002 0.2430 0.1585 0.0061 -0.1402 0.0007 -0.0265 -0.0004 0.0714 0.0215 19 FE1 3d0 0.0053 0.0565 0.9211 -0.0155 0.4873 -0.0009 0.0321 0.0007 0.1734 0.0265 20 FE1 3d1+ 0.0430 -0.0003 -0.0006 -0.0833 -0.0030 -0.0056 -0.0002 0.0012 0.0000 0.0005 21 FE1 3d1+ -0.0968 -0.0008 0.0007 0.7735 0.0278 0.0171 0.0003 0.0262 -0.0002 -0.0021 22 FE1 3d1+ -0.4422 0.0022 0.0060 0.4328 0.0204 0.0276 -0.0015 -0.0027 -0.0001 -0.0017 23 FE1 3d2+ 0.0779 -0.0002 -0.0004 0.0288 0.0008 0.0013 0.0000 -0.0004 0.0000 0.0007 24 FE1 3d2+ -0.3021 0.0014 0.0013 -0.5380 -0.0183 -0.0085 0.0001 -0.0179 0.0002 -0.0023 25 FE1 3d2+ 0.7972 0.0014 -0.0016 -0.4542 -0.0191 -0.0038 -0.0019 0.0469 -0.0005 -0.0014 26 FE1 4f0 -0.0001 -0.0217 0.0040 0.0046 -0.1265 0.0005 -0.0257 -0.0006 -0.0276 -0.7495 27 FE1 4f1+ -0.0131 0.0004 0.0006 0.0168 0.0014 0.0013 -0.0001 0.0250 -0.0001 0.1215 28 FE1 4f2+ -0.0089 0.0004 0.0003 -0.1293 -0.0044 -0.0109 0.0001 -0.0294 0.0003 0.0107 29 FE1 4f3+ -0.0006 -0.0575 -0.0145 0.0042 -0.1129 0.0001 -0.0095 -0.0001 -0.0528 0.6345 30 FE2 1s -0.0001 -0.4664 -0.0384 -0.0113 0.2821 0.0001 0.0121 0.0001 -0.0050 -0.0209 31 FE2 1s -0.0003 -2.0703 -0.1884 -0.0520 1.2989 0.0003 0.0597 0.0004 -0.0252 -0.1029 32 FE2 1s 0.0002 2.2814 0.2791 0.0609 -1.5272 -0.0002 -0.0788 -0.0004 0.0384 0.1352 33 FE2 1s -0.0046 -2.2755 -1.3499 -0.0350 0.7518 0.0013 0.0358 -0.0013 -0.2329 -0.2014 34 FE2 1s 0.0077 -0.2893 0.1606 -0.0309 0.8335 -0.0092 0.1663 0.0026 -0.1259 -0.3078 35 FE2 1s 0.0004 -0.1645 -0.1069 -0.0033 0.0848 -0.0006 0.0098 -0.0004 -0.0435 -0.0318 36 FE2 2px 0.0116 0.0001 0.0001 0.0043 0.0002 0.0002 0.0000 -0.0008 0.0000 0.0000 37 FE2 2px 0.0960 0.0004 0.0005 0.0376 0.0014 0.0019 0.0003 -0.0074 -0.0001 -0.0005 38 FE2 2px -0.1447 -0.0007 -0.0008 -0.0375 -0.0014 -0.0030 -0.0006 0.0182 0.0001 0.0004 39 FE2 2px -0.1133 0.0018 0.0026 0.1444 0.0059 0.0166 0.0018 -0.1014 -0.0001 0.0025 40 FE2 2px -0.0459 0.0014 0.0011 0.0235 0.0013 0.0072 0.0018 0.0142 -0.0017 -0.0013 41 FE2 2pz 0.0001 -0.0316 0.0157 -0.0012 0.0320 -0.0001 0.0015 0.0001 0.0005 -0.0007 42 FE2 2pz 0.0008 -0.2645 0.1342 -0.0104 0.2739 -0.0006 0.0141 0.0007 0.0048 -0.0068 43 FE2 2pz -0.0013 0.4433 -0.1710 0.0193 -0.5069 0.0011 -0.0305 -0.0013 -0.0067 0.0196 44 FE2 2pz -0.0002 -1.6830 -1.0855 -0.0331 0.7336 -0.0037 0.1194 0.0053 -0.2058 -0.1689 45 FE2 2pz 0.0012 -0.2642 -0.0439 -0.0135 0.3604 -0.0028 0.0525 -0.0013 -0.0845 -0.1072 46 FE2 3d0 0.0001 0.0860 0.0453 0.0020 -0.0467 0.0001 -0.0042 -0.0001 0.0083 0.0158 47 FE2 3d0 -0.0009 -0.3444 -0.3046 -0.0043 0.0836 -0.0005 0.0155 0.0004 -0.0528 -0.0558 48 FE2 3d0 0.0013 -0.5665 -0.3720 -0.0102 0.2095 0.0000 0.0752 0.0012 -0.1091 -0.0334 49 FE2 3d1+ -0.0381 -0.0003 0.0000 0.0292 0.0012 -0.0005 -0.0001 0.0086 -0.0003 -0.0002 50 FE2 3d1+ 0.0483 0.0011 0.0001 -0.1048 -0.0041 0.0051 0.0005 -0.0355 0.0010 0.0018 51 FE2 3d1+ -0.0848 0.0014 0.0053 0.1390 0.0094 0.0026 -0.0009 -0.0508 -0.0016 0.0010 52 FE2 3d2+ -0.0101 -0.0002 -0.0002 0.0084 0.0001 0.0001 0.0001 0.0035 -0.0003 -0.0004 53 FE2 3d2+ 0.0110 0.0005 0.0010 -0.0462 -0.0005 -0.0020 -0.0004 -0.0166 0.0008 0.0016 54 FE2 3d2+ 0.1650 -0.0005 -0.0055 -0.0532 -0.0078 0.0083 0.0039 -0.0032 -0.0017 -0.0007 55 FE2 4f0 0.0001 0.0212 0.0436 -0.0009 0.0273 -0.0053 0.2686 -0.0007 -0.9597 -0.0112 56 FE2 4f1+ 0.0044 0.0001 0.0000 0.0174 0.0004 0.7064 0.0195 -0.7068 0.0021 0.0027 57 FE2 4f2+ -0.0058 -0.0002 0.0001 0.0253 0.0010 -0.7075 -0.0072 -0.7053 0.0024 0.0030 58 FE2 4f3+ -0.0002 0.0084 -0.0079 0.0014 -0.0371 -0.0180 0.9622 0.0093 0.2668 -0.0075 59 H1 1s 0.4142 0.1967 -0.0897 -0.2898 0.0699 -0.0053 -0.0075 0.0153 -0.0036 0.0024 60 H1 1s 0.2526 -0.0489 -0.0819 0.1952 -0.2586 -0.0143 0.0031 0.0296 -0.0300 0.0076 61 H23 1s -0.4171 0.3946 -0.1768 0.2817 0.1746 0.0056 -0.0145 -0.0155 -0.0063 0.0030 62 H23 1s -0.2570 -0.0965 -0.1674 -0.1656 -0.5440 0.0140 0.0066 -0.0311 -0.0596 0.0319 63 O1 1s -0.8173 -0.1110 -0.1392 1.2776 -1.0042 0.0190 -0.0330 0.0646 -0.0510 0.0129 64 O1 1s -1.7237 -0.2598 -0.5906 2.5371 -1.8899 0.0535 -0.0609 0.0895 -0.1296 0.0135 65 O1 2px 0.1479 0.0004 0.0081 0.1303 -0.2188 -0.0056 -0.0106 0.0322 -0.0135 0.0066 66 O1 2px -0.4929 -0.0244 0.3638 -0.7729 0.9842 0.0041 0.0412 -0.1001 0.0937 -0.0195 67 O1 2px -0.4335 -0.0310 0.2502 0.1534 0.2718 0.0151 -0.0073 -0.0108 0.0332 -0.0101 68 O1 2pz -0.0271 0.0840 -0.0150 -0.0890 -0.0106 0.0021 -0.0072 0.0230 -0.0082 0.0046 69 O1 2pz 0.0415 -0.3809 -0.0754 0.5207 0.0331 0.0044 0.0223 -0.0557 0.0051 -0.0207 70 O1 2pz -0.1115 0.0516 0.2890 -0.0396 0.1959 -0.0002 0.0126 0.0006 0.0564 -0.0299 71 O1 3d0 0.2237 0.2786 0.0863 -0.1344 0.1264 -0.0032 -0.0033 0.0093 0.0194 0.0025 72 O1 3d1+ -0.4003 0.2650 -0.1036 -0.3405 -0.0409 -0.0015 -0.0063 0.0040 -0.0067 0.0076 73 O1 3d2+ -0.1201 -0.1827 0.1445 0.4786 -0.2299 0.0030 -0.0013 0.0038 -0.0076 0.0013 74 O23 1s 0.8115 -0.2162 -0.2834 -1.1663 -2.1501 -0.0177 -0.0641 -0.0661 -0.1018 0.0269 75 O23 1s 1.7104 -0.5116 -1.1948 -2.3281 -4.0620 -0.0514 -0.1193 -0.0921 -0.2601 0.0242 76 O23 2px 0.1707 -0.0015 -0.0089 -0.0417 0.2210 0.0019 0.0102 0.0136 0.0131 -0.0092 77 O23 2px -0.6129 0.0287 -0.3608 0.0124 -1.0084 0.0033 -0.0401 -0.0320 -0.0924 0.0262 78 O23 2px -0.0102 0.0317 -0.2584 0.0813 -0.2760 0.0199 0.0064 0.0309 -0.0331 0.0124 79 O23 2py 0.0759 -0.0023 -0.0152 0.1465 0.3926 -0.0081 0.0174 0.0300 0.0227 -0.0175 80 O23 2py -0.2322 0.0483 -0.6286 -0.7745 -1.7807 0.0047 -0.0691 -0.1003 -0.1600 0.0512 81 O23 2py -0.5033 0.0531 -0.4333 0.1647 -0.4568 0.0050 0.0106 -0.0326 -0.0553 0.0249 82 O23 2pz 0.0274 0.1682 -0.0293 0.0909 -0.0103 -0.0019 -0.0136 -0.0234 -0.0161 0.0176 83 O23 2pz -0.0439 -0.7610 -0.1541 -0.5261 0.0060 -0.0053 0.0420 0.0570 0.0095 -0.0623 84 O23 2pz 0.1142 0.1031 0.5891 0.0201 0.4103 -0.0033 0.0180 0.0005 0.1182 -0.0543 85 O23 3d2- -0.1982 -0.3138 0.2526 -0.2193 -0.4352 0.0010 -0.0022 0.0007 -0.0131 0.0062 86 O23 3d1- -0.3039 -0.4584 0.1812 -0.2927 0.0403 -0.0023 0.0107 0.0067 0.0115 -0.0196 87 O23 3d0 -0.2241 0.5609 0.1746 0.1218 0.2677 0.0034 -0.0060 -0.0094 0.0392 -0.0039 88 O23 3d1+ -0.2801 -0.2635 0.1060 -0.1848 0.0240 0.0006 0.0061 -0.0028 0.0066 -0.0114 89 O23 3d2+ -0.5835 0.1818 -0.1447 0.5245 0.2663 0.0076 0.0013 0.0093 0.0076 -0.0060 90 N12 1s 0.0018 0.0125 0.0020 0.0020 0.0193 0.0027 0.0023 -0.0058 -0.0369 0.0025 91 N12 2px 0.0090 0.0239 0.0027 0.0414 0.0244 0.0010 0.0001 -0.0012 -0.0055 0.0001 92 N12 2px -0.2755 -0.0423 0.1252 0.2897 0.0546 0.0018 0.0068 -0.0058 0.0163 -0.0054 93 N12 2py 0.0439 0.0414 0.0045 0.0187 0.0403 0.0001 0.0003 0.0007 -0.0094 -0.0010 94 N12 2py 0.2389 -0.0716 0.2160 -0.1696 0.0682 -0.0003 0.0100 0.0160 0.0272 -0.0079 95 N12 2pz 0.0461 0.0420 0.0368 0.0071 0.0731 0.0013 0.0009 0.0003 -0.0035 0.0002 96 N12 2pz 0.0997 0.1461 0.0820 -0.0758 0.0917 -0.0087 -0.0069 0.0019 0.0027 -0.0046 97 N3 1s -0.0021 0.0065 0.0010 -0.0031 0.0091 -0.0024 0.0011 0.0061 -0.0183 -0.0067 98 N3 2px 0.0485 -0.0258 -0.0048 0.0438 -0.0228 0.0004 0.0000 0.0005 0.0042 0.0002 99 N3 2px 0.0636 0.0429 -0.1238 0.0014 -0.0427 0.0013 -0.0066 0.0104 -0.0160 0.0044 100 N3 2pz -0.0406 0.0209 0.0161 -0.0099 0.0345 -0.0015 0.0006 0.0001 -0.0029 -0.0006 101 N3 2pz -0.1023 0.0740 0.0453 0.0696 0.0537 0.0089 -0.0041 -0.0023 0.0017 -0.0017 102 N45 1s -0.0021 0.0062 0.0114 0.0028 -0.0151 0.0016 -0.0172 0.0270 0.0248 0.1656 103 N45 2px 0.0178 0.0078 0.0073 -0.0105 -0.0070 0.0044 -0.0024 0.0071 0.0037 0.0114 104 N45 2px -0.1408 -0.0681 -0.0235 0.0872 0.0222 -0.0160 -0.0008 -0.0152 -0.0121 -0.0092 105 N45 2py -0.0122 0.0131 0.0131 0.0149 -0.0104 -0.0027 -0.0051 0.0051 0.0066 0.0197 106 N45 2py 0.0661 -0.1171 -0.0469 -0.0262 0.0253 0.0122 0.0075 -0.0129 -0.0230 -0.0154 107 N45 2pz 0.0144 -0.0006 -0.0076 -0.0130 0.0224 -0.0029 -0.0013 -0.0039 -0.0085 -0.0143 108 N45 2pz -0.0177 0.0860 0.0319 -0.0080 -0.1040 0.0072 0.0297 0.0218 0.0071 0.0102 109 N6 1s 0.0023 0.0034 0.0057 -0.0021 -0.0079 0.0016 -0.0112 -0.0143 0.0213 0.0835 110 N6 2px -0.0017 -0.0075 -0.0072 0.0069 0.0069 -0.0008 0.0030 0.0074 -0.0044 -0.0115 111 N6 2px -0.0130 0.0663 0.0240 0.0232 -0.0170 0.0010 -0.0028 -0.0162 0.0133 0.0083 112 N6 2pz -0.0147 -0.0005 -0.0040 0.0119 0.0117 0.0024 -0.0004 0.0031 -0.0047 -0.0074 113 N6 2pz 0.0202 0.0436 0.0181 0.0131 -0.0499 -0.0067 0.0138 -0.0181 0.0040 0.0060 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2723 5.3784 5.4032 5.4767 5.5273 5.5753 5.7462 40.0074 40.1004 40.5817 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0016 -0.0004 0.0265 0.0322 -0.0004 0.0134 0.0009 0.0000 -0.0008 0.0030 2 FE1 1s -0.0078 -0.0021 0.1335 0.1978 -0.0021 0.0629 0.0044 0.0000 0.0077 -0.0197 3 FE1 1s 0.0098 0.0038 -0.1885 -0.4377 0.0033 -0.0764 -0.0059 0.0000 -0.0170 0.0302 4 FE1 1s -0.0106 -0.0103 0.3291 1.8709 -0.0065 -0.0431 0.0045 0.0000 -0.0120 0.0400 5 FE1 1s -0.0349 0.0034 -0.4514 -0.6454 0.0192 -0.0300 0.0033 0.0000 -0.7634 -0.2234 6 FE1 1s -0.0050 -0.0005 -0.0034 0.0175 -0.0002 -0.0011 0.0002 0.0000 -0.0772 -0.0275 7 FE1 2px -0.0002 -0.0093 0.0000 0.0000 -0.0001 -0.0001 -0.0016 0.0071 0.0001 0.0323 8 FE1 2px -0.0021 -0.0876 -0.0001 -0.0004 -0.0011 -0.0007 -0.0159 0.0039 0.0001 0.0210 9 FE1 2px 0.0122 0.1125 -0.0001 0.0009 -0.0058 0.0007 0.0247 0.0018 0.0000 -0.0115 10 FE1 2px -0.0142 0.5805 0.0017 0.0060 0.4196 0.0272 -0.1842 -0.1479 0.0000 0.0030 11 FE1 2px -0.0060 0.0422 -0.0011 0.0019 0.1451 -0.0034 0.1292 -0.0281 0.0001 0.0010 12 FE1 2pz 0.0000 -0.0002 -0.0008 0.0048 -0.0003 0.0129 0.0007 0.0000 0.0997 1.2407 13 FE1 2pz 0.0003 -0.0019 -0.0078 0.0467 -0.0026 0.1223 0.0068 0.0000 0.0595 0.8010 14 FE1 2pz -0.0006 0.0029 0.0257 -0.0386 0.0043 -0.2092 -0.0114 0.0000 -0.0250 -0.4350 15 FE1 2pz 0.0114 -0.0005 -0.4052 -1.1789 -0.0060 0.5977 0.0271 0.0000 0.0947 0.3137 16 FE1 2pz 0.0132 0.0017 0.0299 0.0161 -0.0002 -0.0421 -0.0027 0.0000 0.2035 0.0989 17 FE1 3d0 0.0006 -0.0002 -0.0112 -0.0007 -0.0005 0.0219 0.0013 0.0000 0.0000 0.0025 18 FE1 3d0 -0.0020 0.0014 0.0538 -0.0744 0.0026 -0.0962 -0.0055 0.0000 -0.0274 -0.0107 19 FE1 3d0 -0.0009 -0.0002 0.1914 0.4457 -0.0024 -0.1708 -0.0127 0.0000 0.0801 -0.1831 20 FE1 3d1+ 0.0052 0.0247 0.0000 0.0005 0.0079 0.0014 -0.0161 -0.0020 0.0000 -0.0001 21 FE1 3d1+ -0.0189 -0.2149 -0.0003 -0.0028 -0.0598 -0.0118 0.1367 0.0207 0.0000 0.0015 22 FE1 3d1+ -0.0139 -0.1600 -0.0040 0.0021 -0.1877 0.0193 -0.4162 0.0454 0.0001 -0.0012 23 FE1 3d2+ 0.0043 -0.0230 -0.0002 -0.0004 -0.0068 -0.0010 0.0090 0.0005 0.0000 0.0001 24 FE1 3d2+ -0.0136 0.1961 0.0014 0.0023 0.0540 0.0090 -0.0919 -0.0113 0.0000 -0.0013 25 FE1 3d2+ -0.0556 0.1587 -0.0033 0.0021 -0.0074 -0.0187 0.4403 -0.0526 0.0000 0.0016 26 FE1 4f0 0.0929 -0.0041 -0.0934 0.6324 -0.0038 0.0939 0.0124 0.0000 0.0036 0.0026 27 FE1 4f1+ 0.9879 0.0917 -0.0003 -0.0014 0.0116 0.0068 0.0020 -0.0006 0.0000 0.0000 28 FE1 4f2+ 0.0930 -0.9867 -0.0051 -0.0058 -0.0760 -0.0174 -0.0050 0.0016 0.0000 0.0001 29 FE1 4f3+ -0.0768 -0.0066 0.1092 0.7483 -0.0045 0.0862 0.0043 0.0000 0.0017 0.0016 30 FE2 1s 0.0026 -0.0003 -0.0011 0.0248 0.0003 0.0064 0.0005 0.0000 -0.0033 0.0002 31 FE2 1s 0.0127 -0.0012 -0.0139 0.1245 0.0014 0.0345 0.0026 0.0000 0.0294 0.0056 32 FE2 1s -0.0167 0.0016 0.0470 -0.1603 -0.0015 -0.0561 -0.0039 0.0000 -0.0557 -0.0182 33 FE2 1s 0.0241 -0.0007 -0.3015 -0.2887 0.0062 0.2252 0.0139 0.0000 -0.0211 0.2070 34 FE2 1s 0.0344 -0.0021 0.4573 0.4196 -0.0186 0.0051 -0.0051 0.0001 0.8554 0.0970 35 FE2 1s 0.0037 0.0006 -0.0026 -0.0156 -0.0011 0.0017 -0.0005 0.0000 0.0629 0.0408 36 FE2 2px -0.0004 -0.0021 0.0000 0.0000 0.0021 0.0001 -0.0016 1.2428 0.0000 -0.0002 37 FE2 2px -0.0042 -0.0206 -0.0002 0.0001 0.0206 0.0011 -0.0159 0.7927 0.0000 -0.0001 38 FE2 2px 0.0037 0.0317 0.0003 -0.0002 -0.0271 -0.0018 0.0298 -0.4142 0.0000 0.0002 39 FE2 2px 0.0281 -0.1185 0.0020 -0.0001 -0.0968 0.0074 -0.2055 0.2337 0.0000 -0.0020 40 FE2 2px -0.0055 -0.0067 -0.0002 -0.0002 -0.2430 -0.0013 -0.0757 0.0561 0.0000 -0.0007 41 FE2 2pz 0.0001 0.0000 -0.0103 0.0058 -0.0002 0.0006 0.0000 0.0000 1.2417 -0.1021 42 FE2 2pz 0.0007 0.0002 -0.0996 0.0554 -0.0015 0.0057 0.0000 0.0000 0.8047 -0.0707 43 FE2 2pz -0.0021 -0.0001 0.1810 -0.1151 0.0029 -0.0176 -0.0005 0.0000 -0.4465 0.0426 44 FE2 2pz 0.0183 0.0004 -0.6768 -0.1347 -0.0117 0.2838 0.0133 0.0000 0.3844 0.1418 45 FE2 2pz 0.0119 -0.0002 0.1758 0.0909 -0.0037 -0.0187 -0.0031 0.0000 0.2512 0.0687 46 FE2 3d0 -0.0018 0.0001 0.0208 -0.0088 0.0007 -0.0159 -0.0009 0.0000 -0.0049 0.0011 47 FE2 3d0 0.0064 -0.0004 -0.0907 -0.0248 -0.0029 0.0786 0.0041 0.0000 0.0168 0.0131 48 FE2 3d0 0.0041 -0.0011 -0.1548 -0.0732 0.0094 0.0694 0.0050 0.0001 0.0885 0.0934 49 FE2 3d1+ -0.0017 -0.0047 0.0001 0.0000 -0.0070 -0.0005 0.0047 0.0002 0.0000 0.0001 50 FE2 3d1+ 0.0148 0.0175 -0.0007 0.0002 0.0729 0.0035 -0.0302 -0.0047 0.0000 -0.0005 51 FE2 3d1+ 0.0052 -0.0617 -0.0021 0.0005 -0.5527 -0.0037 -0.1429 0.1064 0.0001 -0.0012 52 FE2 3d2+ -0.0026 -0.0040 0.0004 -0.0002 -0.0033 -0.0006 0.0071 0.0004 0.0000 0.0000 53 FE2 3d2+ 0.0116 0.0181 -0.0019 0.0009 0.0408 0.0038 -0.0418 -0.0033 0.0000 -0.0002 54 FE2 3d2+ 0.0046 0.0094 0.0090 -0.0040 -0.2087 -0.0173 0.1915 0.0388 -0.0001 0.0002 55 FE2 4f0 0.0010 -0.0008 -0.0316 -0.0496 0.0063 0.0324 0.0008 0.0000 0.0004 0.0015 56 FE2 4f1+ 0.0157 0.0144 -0.0036 0.0000 -0.0172 0.0006 -0.0072 0.0005 0.0000 0.0000 57 FE2 4f2+ 0.0159 0.0291 -0.0057 0.0001 -0.0149 0.0006 -0.0023 0.0003 0.0000 0.0000 58 FE2 4f3+ 0.0009 -0.0001 -0.0094 0.0349 0.0003 -0.0024 0.0001 0.0000 0.0009 -0.0002 59 H1 1s 0.0023 0.0412 -0.0093 -0.0161 -0.0197 0.0071 0.0352 0.0072 -0.0042 0.0018 60 H1 1s -0.0450 -0.0991 0.0779 -0.1650 -0.0581 0.0573 0.0070 0.0359 -0.0130 -0.0186 61 H23 1s -0.0028 -0.0411 -0.0205 -0.0320 0.0193 0.0191 -0.0335 -0.0072 -0.0084 0.0024 62 H23 1s 0.0373 0.0979 0.1562 -0.3284 0.0527 0.1240 -0.0003 -0.0360 -0.0261 -0.0411 63 O1 1s 0.0030 -0.2699 0.0171 -0.3063 0.0154 -0.0765 -0.0319 -0.0012 -0.0235 -0.0144 64 O1 1s 0.0249 -0.6286 0.0017 -0.6800 0.0335 -0.1150 -0.1230 -0.0025 -0.0635 -0.0015 65 O1 2px -0.0187 -0.0347 0.0107 -0.0841 -0.0154 -0.0044 0.0196 0.0085 -0.0061 -0.0081 66 O1 2px 0.0537 0.2651 -0.0255 0.4874 0.1037 -0.0017 -0.1386 -0.0376 0.0534 0.0163 67 O1 2px 0.0368 -0.0472 -0.0751 0.1616 0.1448 -0.0697 -0.1799 -0.0376 0.0189 0.0105 68 O1 2pz -0.0246 0.0176 0.0151 0.0206 0.0144 0.0229 -0.0031 -0.0038 0.0007 0.0021 69 O1 2pz 0.0640 -0.1640 -0.0803 -0.1073 -0.0963 -0.0723 0.0333 0.0425 0.0165 -0.0143 70 O1 2pz -0.0040 -0.0134 0.1968 0.2081 -0.1629 -0.0282 0.0440 0.0979 0.1009 -0.0750 71 O1 3d0 0.0241 0.0261 0.0105 0.0324 -0.0004 -0.0175 0.0039 -0.0027 0.0000 -0.0014 72 O1 3d1+ -0.0206 0.0901 0.0178 0.0639 0.0144 0.0234 -0.0168 -0.0065 -0.0056 0.0101 73 O1 3d2+ -0.0154 -0.0950 0.0016 -0.0692 -0.0125 -0.0113 0.0154 0.0005 -0.0044 -0.0095 74 O23 1s -0.0053 0.2778 0.0384 -0.6072 -0.0053 -0.1461 0.0158 0.0012 -0.0471 -0.0309 75 O23 1s -0.0243 0.6444 0.0147 -1.3466 -0.0150 -0.2232 0.0949 0.0025 -0.1271 -0.0040 76 O23 2px -0.0012 -0.0276 -0.0104 0.0836 -0.0114 0.0033 -0.0324 0.0070 0.0061 0.0089 77 O23 2px -0.0036 0.1228 0.0254 -0.4829 0.0589 0.0161 0.0647 -0.0268 -0.0534 -0.0207 78 O23 2px -0.0055 -0.0585 0.0764 -0.1661 0.0140 0.0693 0.2213 -0.0769 -0.0191 -0.0123 79 O23 2py -0.0173 -0.0257 -0.0180 0.1450 -0.0126 0.0012 0.0427 0.0058 0.0106 0.0157 80 O23 2py 0.0534 0.2431 0.0444 -0.8372 0.0913 0.0426 -0.2002 -0.0280 -0.0925 -0.0364 81 O23 2py 0.0355 -0.0232 0.1281 -0.2795 0.1481 0.1622 -0.3221 0.0009 -0.0328 -0.0215 82 O23 2pz 0.0213 -0.0192 0.0297 0.0406 -0.0155 0.0434 0.0068 0.0038 0.0013 0.0045 83 O23 2pz -0.0519 0.1698 -0.1587 -0.2096 0.0998 -0.1248 -0.0459 -0.0425 0.0330 -0.0305 84 O23 2pz 0.0124 0.0091 0.3770 0.4246 0.1448 -0.0306 -0.0511 -0.0979 0.2021 -0.1454 85 O23 3d2- 0.0042 0.0810 0.0039 -0.1180 0.0103 -0.0130 -0.0058 -0.0016 -0.0076 -0.0180 86 O23 3d1- -0.0135 0.0671 -0.0290 -0.1090 0.0143 -0.0332 -0.0341 -0.0090 0.0096 -0.0192 87 O23 3d0 -0.0237 -0.0261 0.0208 0.0646 0.0012 -0.0353 -0.0060 0.0027 0.0000 -0.0028 88 O23 3d1+ -0.0101 0.0686 -0.0173 -0.0625 0.0073 -0.0205 0.0170 0.0026 0.0056 -0.0112 89 O23 3d2+ -0.0210 -0.0528 -0.0021 0.0680 -0.0104 0.0064 0.0246 -0.0017 0.0044 0.0105 90 N12 1s 0.0053 0.0095 -0.1105 0.1566 0.0986 -1.2192 0.8052 -0.0023 0.0005 -0.0194 91 N12 2px 0.0000 -0.0124 -0.0089 0.0127 -0.0015 -0.0610 0.0251 0.0028 -0.0002 0.0067 92 N12 2px 0.0270 -0.0929 0.0157 0.0221 0.0342 0.0694 0.0232 -0.0090 0.0218 -0.0037 93 N12 2py -0.0040 -0.0033 -0.0153 0.0218 0.0122 -0.1060 0.0661 -0.0017 -0.0003 0.0116 94 N12 2py -0.0141 0.0660 0.0258 0.0435 -0.0182 0.1247 0.0281 -0.0022 0.0378 -0.0054 95 N12 2pz 0.0006 -0.0040 -0.0064 0.0389 0.0127 -0.0792 0.0443 0.0003 0.0018 0.0073 96 N12 2pz -0.0011 0.0330 0.0046 0.0154 0.0071 0.0822 0.0446 -0.0126 -0.0175 0.0303 97 N3 1s 0.0048 0.0194 -0.0511 0.0838 -0.0602 -0.5415 -0.8996 0.0023 0.0003 -0.0096 98 N3 2px -0.0036 -0.0111 0.0057 -0.0092 0.0027 0.0262 0.0349 0.0000 0.0002 -0.0065 99 N3 2px 0.0013 0.0146 -0.0164 -0.0231 0.0079 -0.0729 0.0249 -0.0064 -0.0218 0.0036 100 N3 2pz 0.0002 0.0061 -0.0051 0.0227 -0.0129 -0.0600 -0.0878 -0.0003 0.0009 0.0035 101 N3 2pz -0.0020 -0.0366 -0.0001 0.0093 -0.0097 0.0438 -0.0362 0.0126 -0.0087 0.0147 102 N45 1s -0.0189 0.0671 -1.1682 0.0080 -0.8712 0.0917 0.0794 -0.0032 0.0174 0.0016 103 N45 2px -0.0010 0.0060 -0.0629 0.0002 -0.0274 0.0031 0.0067 0.0031 -0.0056 -0.0007 104 N45 2px -0.0071 -0.0235 0.0691 -0.0085 -0.0961 -0.0055 -0.0689 -0.0234 -0.0195 0.0109 105 N45 2py -0.0035 0.0022 -0.1103 0.0003 -0.0797 0.0054 0.0016 0.0053 -0.0097 -0.0013 106 N45 2py 0.0086 0.0016 0.1308 -0.0175 0.0608 -0.0167 0.0644 0.0094 -0.0340 0.0196 107 N45 2pz 0.0020 -0.0026 0.0792 0.0015 0.0564 -0.0067 -0.0001 -0.0036 0.0069 0.0001 108 N45 2pz -0.0037 0.0175 -0.0155 0.0154 0.0446 0.0160 0.0170 -0.0209 0.0144 0.0091 109 N6 1s -0.0141 -0.0605 -0.5935 0.0087 0.8541 0.0797 -0.0761 0.0032 0.0087 0.0008 110 N6 2px 0.0009 0.0040 0.0635 -0.0005 -0.0799 -0.0060 0.0046 0.0061 0.0056 0.0007 111 N6 2px -0.0002 -0.0088 -0.0681 0.0085 -0.0091 0.0056 0.0208 -0.0036 0.0195 -0.0111 112 N6 2pz 0.0008 0.0023 0.0407 0.0004 -0.0558 -0.0053 -0.0002 0.0036 0.0035 0.0001 113 N6 2pz 0.0016 -0.0188 -0.0098 0.0084 -0.0400 0.0083 -0.0148 0.0210 0.0072 0.0042 Orbital 111 112 113 Energy 40.6076 55.9852 56.5407 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -0.0001 0.1590 -1.6877 2 FE1 1s 0.0005 0.1406 -1.6365 3 FE1 1s -0.0008 -0.0667 0.9644 4 FE1 1s -0.0010 0.0746 -0.9053 5 FE1 1s 0.0058 0.1291 0.2351 6 FE1 1s 0.0007 -0.0049 -0.0274 7 FE1 2px 1.2462 0.0000 0.0000 8 FE1 2px 0.8097 0.0000 0.0000 9 FE1 2px -0.4432 0.0000 0.0000 10 FE1 2px 0.1153 0.0000 0.0001 11 FE1 2px 0.0421 0.0000 0.0000 12 FE1 2pz -0.0322 0.0008 0.0101 13 FE1 2pz -0.0208 0.0018 0.0177 14 FE1 2pz 0.0113 -0.0059 -0.0373 15 FE1 2pz -0.0081 0.0947 0.3919 16 FE1 2pz -0.0026 -0.0192 0.0151 17 FE1 3d0 -0.0001 0.0031 0.0059 18 FE1 3d0 0.0003 -0.0279 -0.0206 19 FE1 3d0 0.0048 -0.0257 -0.1574 20 FE1 3d1+ -0.0056 0.0000 0.0000 21 FE1 3d1+ 0.0584 0.0000 0.0000 22 FE1 3d1+ -0.0437 0.0000 0.0000 23 FE1 3d2+ 0.0045 0.0000 0.0000 24 FE1 3d2+ -0.0488 0.0000 0.0000 25 FE1 3d2+ 0.0627 0.0000 0.0000 26 FE1 4f0 -0.0001 0.0034 -0.0014 27 FE1 4f1+ -0.0008 0.0000 0.0000 28 FE1 4f2+ 0.0043 0.0000 0.0000 29 FE1 4f3+ 0.0000 0.0006 -0.0040 30 FE2 1s 0.0000 1.6827 0.1661 31 FE2 1s -0.0001 1.6110 0.1743 32 FE2 1s 0.0005 -0.9078 -0.1243 33 FE2 1s -0.0054 0.5472 0.2416 34 FE2 1s -0.0026 -0.3247 -0.0287 35 FE2 1s -0.0011 0.0131 0.0210 36 FE2 2px -0.0074 0.0000 0.0000 37 FE2 2px -0.0056 0.0000 0.0000 38 FE2 2px 0.0067 0.0000 0.0000 39 FE2 2px -0.0760 0.0000 0.0000 40 FE2 2px -0.0267 0.0000 0.0000 41 FE2 2pz 0.0025 0.0128 -0.0027 42 FE2 2pz 0.0017 0.0219 -0.0038 43 FE2 2pz -0.0011 -0.0410 0.0006 44 FE2 2pz -0.0037 0.1685 0.2314 45 FE2 2pz -0.0018 -0.0451 0.0086 46 FE2 3d0 0.0000 -0.0072 -0.0084 47 FE2 3d0 -0.0003 0.0278 0.0559 48 FE2 3d0 -0.0025 0.1227 0.0834 49 FE2 3d1+ 0.0034 0.0000 0.0000 50 FE2 3d1+ -0.0201 0.0000 0.0000 51 FE2 3d1+ -0.0441 0.0000 0.0000 52 FE2 3d2+ 0.0008 0.0000 0.0000 53 FE2 3d2+ -0.0068 0.0000 0.0000 54 FE2 3d2+ 0.0042 0.0000 0.0000 55 FE2 4f0 0.0000 0.0007 0.0031 56 FE2 4f1+ -0.0016 0.0000 0.0000 57 FE2 4f2+ -0.0010 0.0000 0.0000 58 FE2 4f3+ 0.0000 0.0007 -0.0002 59 H1 1s 0.0156 0.0001 0.0037 60 H1 1s 0.0519 -0.0478 0.0372 61 H23 1s -0.0157 0.0002 0.0074 62 H23 1s -0.0503 -0.0956 0.0745 63 O1 1s 0.0280 -0.0273 0.0128 64 O1 1s 0.0144 -0.0572 0.0844 65 O1 2px 0.0232 -0.0086 0.0005 66 O1 2px -0.1194 0.0547 -0.0643 67 O1 2px -0.0494 0.0707 -0.0756 68 O1 2pz -0.0050 -0.0073 -0.0003 69 O1 2pz 0.0263 0.0408 0.0287 70 O1 2pz -0.0598 -0.0654 -0.0450 71 O1 3d0 -0.0014 -0.0052 -0.0065 72 O1 3d1+ -0.0271 -0.0095 0.0006 73 O1 3d2+ 0.0230 -0.0031 -0.0032 74 O23 1s -0.0268 -0.0546 0.0257 75 O23 1s -0.0142 -0.1144 0.1688 76 O23 2px 0.0067 0.0086 -0.0005 77 O23 2px -0.0505 -0.0548 0.0643 78 O23 2px -0.0233 -0.0707 0.0756 79 O23 2py 0.0222 0.0149 -0.0009 80 O23 2py -0.1070 -0.0948 0.1113 81 O23 2py -0.0425 -0.1225 0.1309 82 O23 2pz 0.0048 -0.0146 -0.0007 83 O23 2pz -0.0251 0.0816 0.0574 84 O23 2pz 0.0656 -0.1310 -0.0901 85 O23 3d2- -0.0180 -0.0054 -0.0055 86 O23 3d1- -0.0218 0.0164 -0.0011 87 O23 3d0 0.0015 -0.0104 -0.0130 88 O23 3d1+ -0.0149 0.0095 -0.0006 89 O23 3d2+ 0.0133 0.0031 0.0032 90 N12 1s -0.0012 -0.0010 0.0024 91 N12 2px 0.0026 0.0007 -0.0019 92 N12 2px -0.0118 0.0069 -0.0303 93 N12 2py 0.0057 0.0011 -0.0033 94 N12 2py 0.0172 0.0119 -0.0525 95 N12 2pz 0.0044 0.0010 -0.0052 96 N12 2pz 0.0092 -0.0030 -0.0266 97 N3 1s 0.0020 -0.0005 0.0012 98 N3 2px 0.0067 -0.0007 0.0019 99 N3 2px 0.0087 -0.0069 0.0303 100 N3 2pz -0.0047 0.0005 -0.0026 101 N3 2pz -0.0104 -0.0015 -0.0133 102 N45 1s -0.0011 -0.0018 0.0056 103 N45 2px 0.0012 0.0012 -0.0009 104 N45 2px -0.0112 0.0344 0.0032 105 N45 2py -0.0006 0.0021 -0.0015 106 N45 2py 0.0083 0.0597 0.0055 107 N45 2pz -0.0004 -0.0030 0.0011 108 N45 2pz 0.0079 -0.0155 -0.0069 109 N6 1s 0.0010 -0.0009 0.0028 110 N6 2px 0.0001 -0.0012 0.0009 111 N6 2px 0.0025 -0.0344 -0.0032 112 N6 2pz 0.0004 -0.0015 0.0005 113 N6 2pz -0.0083 -0.0077 -0.0035 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.3314 -2.9329 -1.5258 -0.9042 -0.8761 -0.7798 -0.7657 -0.7089 -0.6918 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.9999 1 FE1 2py -0.0001 0.1105 -0.0088 0.0116 -0.0030 0.0025 -0.0106 0.0001 0.0031 0.0028 2 FE1 2py -0.0005 0.7311 -0.0609 0.0822 -0.0215 0.0176 -0.0753 0.0009 0.0217 0.0205 3 FE1 2py 0.0001 0.3971 -0.0235 0.0372 -0.0159 0.0036 -0.0415 0.0024 0.0457 -0.0007 4 FE1 2py -0.0036 0.0068 0.0172 -0.0157 0.0670 -0.0483 0.0447 -0.0009 0.0046 -0.0257 5 FE1 2py -0.0001 0.0008 -0.0006 -0.0173 -0.0286 0.0450 0.1109 -0.0126 -0.2730 0.0411 6 FE1 3d2- 0.0000 0.0023 -0.0199 0.0436 -0.0075 0.0837 0.0019 -0.0038 -0.0184 -0.4631 7 FE1 3d2- -0.0001 0.0005 -0.0102 0.0171 -0.0073 0.0575 0.0164 -0.0034 -0.0300 -0.1404 8 FE1 3d2- 0.0048 -0.0003 -0.0055 0.0388 0.0404 -0.0111 0.0281 -0.0050 -0.1408 0.0656 9 FE1 3d1- -0.0001 -0.0003 -0.0206 0.0653 -0.0132 0.0062 0.0013 -0.0023 -0.0517 -0.4327 10 FE1 3d1- 0.0006 -0.0005 -0.0119 0.0319 -0.0123 0.0053 0.0134 -0.0025 -0.0589 -0.1393 11 FE1 3d1- -0.0018 0.0005 0.0049 -0.0090 -0.0455 0.0745 0.0594 -0.0093 -0.2199 0.0696 12 FE1 4f3- 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0002 0.0034 -0.0006 0.0001 13 FE1 4f2- 0.0000 0.0006 0.0016 -0.0028 0.0004 -0.0027 -0.0004 0.0001 -0.0013 -0.0002 14 FE1 4f1- 0.0000 -0.0040 0.0005 -0.0015 0.0001 0.0013 -0.0014 0.0000 -0.0005 0.0005 15 FE2 2py -0.1129 -0.0001 -0.0023 0.0018 -0.0096 -0.0054 0.0053 0.0002 0.0014 -0.0006 16 FE2 2py -0.7507 -0.0008 -0.0162 0.0128 -0.0690 -0.0395 0.0386 0.0018 0.0101 -0.0042 17 FE2 2py -0.3811 -0.0004 -0.0034 -0.0034 -0.0458 -0.0082 0.0111 0.0010 0.0076 -0.0029 18 FE2 2py 0.0031 0.0001 0.0259 -0.0271 0.0868 0.1170 -0.0851 -0.0111 -0.0836 0.0281 19 FE2 2py -0.0003 -0.0001 -0.0016 0.0350 0.2238 -0.0288 -0.0594 0.0010 0.0398 0.0060 20 FE2 3d2- 0.0006 0.0000 -0.0066 0.0251 0.0624 -0.0166 0.0561 0.0010 0.0345 -0.6234 21 FE2 3d2- 0.0005 -0.0002 -0.0064 0.0167 0.0567 -0.0084 0.0340 0.0007 0.0266 -0.1378 22 FE2 3d2- -0.0038 0.0001 -0.0025 0.0149 0.0480 0.0227 0.0608 -0.0060 -0.0710 0.0433 23 FE2 3d1- 0.0013 0.0000 0.0129 -0.0663 -0.0864 0.0768 -0.0428 -0.0032 -0.0108 -0.1638 24 FE2 3d1- 0.0015 0.0006 0.0122 -0.0438 -0.0860 0.0486 -0.0187 -0.0013 -0.0073 -0.0407 25 FE2 3d1- 0.0005 -0.0002 0.0066 -0.0554 -0.1812 0.0840 0.0203 -0.0105 -0.0692 0.0181 26 FE2 4f3- 0.0000 0.0000 0.0000 -0.0001 -0.0004 0.0001 0.0001 0.0009 -0.0001 0.0000 27 FE2 4f2- 0.0003 0.0000 -0.0005 0.0003 -0.0012 0.0001 0.0016 0.0000 0.0009 0.0008 28 FE2 4f1- 0.0000 0.0000 0.0005 -0.0012 0.0006 0.0003 -0.0003 0.0000 0.0001 0.0001 29 H23 1s 0.0001 0.0005 -0.1603 -0.3186 0.0667 -0.0329 -0.0320 -0.0014 -0.0382 -0.0447 30 H23 1s -0.0023 0.0020 -0.0184 -0.1507 -0.0819 -0.0401 -0.0538 0.0028 0.1221 -0.0883 31 O1 2py -0.0001 0.0015 0.0028 -0.0502 0.0467 0.3528 0.2578 0.3521 0.1769 0.0456 32 O1 2py -0.0008 0.0016 0.0016 -0.0382 0.0412 0.2842 0.1985 0.2999 0.1918 0.0354 33 O1 2py -0.0010 -0.0011 0.0009 -0.0224 -0.0951 0.0427 -0.0021 0.0932 0.1896 -0.0417 34 O1 3d2- 0.0002 -0.0009 -0.0004 0.0014 -0.0002 0.0008 0.0010 0.0029 0.0000 0.0015 35 O1 3d1- 0.0002 0.0005 0.0001 0.0000 -0.0011 -0.0009 -0.0006 0.0000 0.0014 -0.0013 36 O23 1s -0.0002 0.0166 0.6254 -0.1000 0.0008 -0.0449 -0.0148 0.0048 0.0063 -0.0780 37 O23 1s 0.0034 -0.0126 -0.7447 0.1578 -0.0656 0.0805 0.0280 -0.0038 0.1004 0.1568 38 O23 2px 0.0007 -0.0081 0.0193 0.3864 -0.1032 -0.2369 -0.1841 0.6240 -0.1609 0.0004 39 O23 2px 0.0010 -0.0032 0.0006 0.3141 -0.1004 -0.1972 -0.1424 0.5209 -0.1541 0.0251 40 O23 2px 0.0013 0.0006 0.0104 0.0619 -0.0135 -0.0494 -0.0148 0.1436 -0.0757 0.0411 41 O23 2py 0.0008 -0.0111 0.0412 0.5704 -0.0855 0.2302 0.1791 -0.3608 0.1579 0.0939 42 O23 2py 0.0006 -0.0022 0.0095 0.4673 -0.0959 0.1667 0.1355 -0.3008 0.1854 0.1156 43 O23 2py -0.0023 -0.0011 0.0209 0.0702 -0.1929 -0.0060 -0.0388 -0.0758 0.2681 -0.0118 44 O23 2pz -0.0014 -0.0091 -0.0082 0.0268 -0.0605 0.5135 -0.5734 -0.0182 -0.1864 0.0177 45 O23 2pz -0.0050 -0.0046 0.0004 0.0268 0.0167 0.4092 -0.4888 -0.0140 -0.1817 0.0412 46 O23 2pz -0.0081 0.0014 0.0029 -0.0249 -0.1843 0.1730 0.0275 -0.0116 -0.2289 0.0596 47 O23 3d2- 0.0005 -0.0010 -0.0226 -0.0144 0.0037 0.0006 -0.0018 -0.0039 0.0000 -0.0082 48 O23 3d1- -0.0011 -0.0011 -0.0027 0.0016 0.0024 -0.0008 -0.0024 0.0006 0.0024 -0.0084 49 O23 3d0 0.0008 -0.0005 0.0086 0.0144 -0.0047 0.0004 0.0056 -0.0003 0.0023 0.0048 50 O23 3d1+ -0.0009 -0.0013 -0.0022 0.0011 0.0025 0.0018 -0.0013 -0.0007 -0.0004 -0.0032 51 O23 3d2+ -0.0001 -0.0005 0.0125 0.0108 -0.0025 0.0004 0.0021 -0.0046 0.0003 0.0065 52 N12 1s -0.0001 0.0019 -0.0001 0.0027 0.0006 0.0215 0.0545 -0.0060 -0.1271 0.0126 53 N12 2px 0.0000 -0.0013 -0.0008 -0.0060 -0.0050 -0.0479 -0.1383 0.0201 0.3199 -0.0400 54 N12 2px -0.0016 -0.0010 0.0032 -0.0118 0.0049 -0.0589 -0.1448 0.0058 0.3504 -0.0756 55 N12 2py 0.0000 -0.0020 0.0002 -0.0118 -0.0076 -0.0927 -0.2303 0.0227 0.5486 -0.0699 56 N12 2py -0.0006 -0.0037 -0.0069 -0.0052 -0.0057 -0.1114 -0.2981 0.0377 0.6946 -0.1387 57 N12 2pz 0.0000 -0.0019 -0.0009 -0.0073 -0.0079 -0.0788 -0.2005 0.0214 0.4503 -0.0566 58 N12 2pz 0.0004 -0.0021 -0.0020 -0.0038 -0.0036 -0.0973 -0.2109 0.0254 0.5613 -0.1139 59 N3 2py 0.0000 0.0001 0.0008 -0.0007 0.0005 -0.0045 0.0044 0.0029 -0.0026 -0.0003 60 N3 2py 0.0008 -0.0011 -0.0065 0.0082 -0.0053 -0.0029 -0.0253 -0.0038 0.0448 -0.0036 61 N45 1s -0.0021 0.0000 -0.0006 0.0268 0.1336 -0.0090 -0.0139 0.0003 -0.0041 0.0045 62 N45 2px 0.0014 0.0000 0.0005 -0.0667 -0.3359 0.0175 0.0374 0.0010 0.0140 -0.0174 63 N45 2px 0.0034 0.0000 0.0017 -0.0599 -0.3110 0.0049 0.0101 0.0043 0.0327 -0.0274 64 N45 2py 0.0023 0.0000 0.0012 -0.1143 -0.5748 0.0334 0.0580 -0.0020 0.0206 -0.0247 65 N45 2py 0.0054 -0.0003 -0.0016 -0.1376 -0.7260 0.0361 0.0836 -0.0036 0.0245 -0.0385 66 N45 2pz -0.0022 0.0000 -0.0006 0.0926 0.4714 -0.0207 -0.0490 0.0006 -0.0169 0.0195 67 N45 2pz -0.0016 0.0001 -0.0038 0.1017 0.4788 -0.0670 -0.0576 0.0062 0.0125 0.0180 68 N6 2py 0.0000 0.0000 0.0002 0.0008 0.0043 0.0014 -0.0034 0.0008 -0.0019 0.0027 69 N6 2py -0.0006 -0.0002 -0.0022 -0.0147 -0.0839 0.0130 0.0323 -0.0007 -0.0160 0.0047 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1822 -0.1255 -0.0983 -0.0674 -0.0512 -0.0506 -0.0011 Occ. No. 1.0137 0.9863 1.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0001 -0.0001 -0.0037 -0.0017 0.0012 -0.0021 -0.0019 -0.0014 0.0017 -0.0016 2 FE1 2py -0.0005 -0.0008 -0.0268 -0.0120 0.0088 -0.0153 -0.0139 -0.0104 0.0122 -0.0116 3 FE1 2py -0.0011 -0.0016 -0.0016 0.0069 -0.0074 -0.0092 -0.0134 -0.0035 0.0056 -0.0006 4 FE1 2py -0.0240 0.0383 0.0499 -0.3153 0.3605 0.2684 0.5348 0.2115 -0.2671 0.1304 5 FE1 2py 0.0156 0.0097 -0.0551 -0.1999 -2.1152 1.0202 -0.8138 -0.9167 0.9526 -0.4590 6 FE1 3d2- 0.4207 0.4223 0.4620 0.0223 -0.0042 -0.0038 0.0247 0.0100 -0.0111 0.0154 7 FE1 3d2- 0.1379 0.1299 0.1373 0.0211 -0.0269 -0.0203 -0.0098 -0.0240 0.0270 0.0533 8 FE1 3d2- -0.0001 0.0325 -0.0528 0.0428 0.2846 0.2526 0.1641 0.5968 -0.6573 -0.8339 9 FE1 3d1- -0.4483 -0.4517 0.4285 0.0014 0.0123 0.0089 0.0168 0.0348 -0.0390 0.0134 10 FE1 3d1- -0.1482 -0.1523 0.1340 0.0225 -0.0196 -0.0005 -0.0159 0.0109 -0.0102 -0.0035 11 FE1 3d1- 0.0378 -0.0153 -0.0919 0.0939 0.1446 -0.3098 0.0543 -0.1317 0.1351 0.7212 12 FE1 4f3- 0.0001 0.0000 -0.0001 -0.0001 -0.0002 0.0002 0.0003 -0.0003 -0.0002 0.0007 13 FE1 4f2- 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0001 0.0004 0.0005 -0.0005 0.0013 14 FE1 4f1- 0.0007 0.0003 -0.0009 -0.0003 -0.0003 0.0002 -0.0002 0.0003 -0.0003 -0.0003 15 FE2 2py 0.0007 0.0007 -0.0004 -0.0065 0.0003 0.0006 -0.0075 0.0040 -0.0041 -0.0100 16 FE2 2py 0.0055 0.0054 -0.0033 -0.0480 0.0024 0.0045 -0.0549 0.0292 -0.0304 -0.0736 17 FE2 2py 0.0081 -0.0056 -0.0005 -0.0032 -0.0090 0.0031 -0.0162 0.0068 -0.0059 -0.0228 18 FE2 2py -0.0001 -0.0346 -0.0269 0.0424 0.2080 0.0053 0.4849 -0.0261 0.0178 0.5700 19 FE2 2py -0.0318 0.0303 0.0253 1.5081 0.7411 -1.2153 -1.1826 0.7978 -0.8230 -1.1820 20 FE2 3d2- 0.1643 -0.1645 -0.6233 0.0197 0.0245 0.0623 0.0175 -0.0146 0.0138 -0.0021 21 FE2 3d2- 0.0266 -0.0261 -0.1340 0.0145 0.0100 -0.0096 -0.0093 -0.0033 0.0050 -0.0154 22 FE2 3d2- -0.0075 0.0233 -0.0151 -0.1703 -0.2083 0.0695 0.0308 -0.0100 -0.0159 0.4882 23 FE2 3d1- -0.6290 0.6187 -0.1645 0.0221 0.0253 0.0075 -0.0191 -0.0130 0.0132 -0.0001 24 FE2 3d1- -0.1300 0.1196 -0.0420 -0.0173 0.0143 0.0396 0.0155 0.0097 -0.0108 -0.0269 25 FE2 3d1- 0.0702 -0.0842 -0.0473 0.2896 0.0425 -0.2797 -0.0864 0.1135 -0.1329 0.0833 26 FE2 4f3- 0.0001 -0.0001 -0.0001 -0.0001 0.0000 0.0003 -0.0002 0.0016 0.0019 0.0006 27 FE2 4f2- -0.0002 0.0003 0.0005 0.0008 0.0006 0.0008 0.0017 -0.0015 0.0012 0.0002 28 FE2 4f1- 0.0009 -0.0005 0.0002 -0.0005 0.0004 0.0010 -0.0016 0.0008 -0.0008 -0.0009 29 H23 1s 0.0029 -0.0311 0.0434 0.0041 0.0132 -0.0226 -0.0395 -0.0450 0.0484 -0.0516 30 H23 1s 0.0094 -0.0506 0.0772 -0.1797 0.1471 0.2927 0.7137 0.2744 -0.2864 0.3598 31 O1 2py -0.0358 -0.0606 0.0082 -0.0361 0.0626 0.0495 -0.0103 0.0160 -0.0634 -0.1058 32 O1 2py -0.0450 -0.0654 0.0145 -0.0076 0.0277 0.0681 -0.0359 0.0141 -0.0984 -0.1730 33 O1 2py -0.0065 -0.0442 0.0299 -0.2241 0.1856 -0.2871 0.3723 -0.2433 0.6460 1.1833 34 O1 3d2- -0.0027 -0.0027 -0.0011 -0.0016 0.0012 -0.0011 -0.0021 -0.0007 0.0024 0.0003 35 O1 3d1- 0.0014 0.0010 0.0016 -0.0003 0.0001 0.0034 -0.0028 -0.0017 -0.0013 -0.0005 36 O23 1s 0.0230 -0.0334 0.0658 -0.0467 0.0435 -0.0415 -0.0742 -0.0373 0.0401 -0.0730 37 O23 1s -0.0354 0.0443 -0.1318 0.2067 -0.2273 0.0622 0.1016 -0.0350 0.0267 0.2685 38 O23 2px 0.0144 0.0845 -0.0430 0.0124 -0.0202 -0.0915 -0.0321 -0.1329 0.0802 0.0596 39 O23 2px 0.0229 0.0939 -0.0618 -0.0499 0.0709 -0.0910 0.0482 -0.1794 0.0728 0.1073 40 O23 2px 0.0097 0.0370 -0.0288 -0.1830 0.2416 0.7901 1.0702 1.3967 -0.9984 -0.1809 41 O23 2py -0.0458 0.0236 -0.0576 -0.0610 0.0989 -0.0596 -0.0812 -0.0879 0.1341 -0.1169 42 O23 2py -0.0498 0.0311 -0.0765 -0.1250 0.1914 -0.0226 0.0046 -0.0922 0.1657 -0.1849 43 O23 2py 0.0043 -0.0264 0.0054 -0.6624 0.7443 0.8023 2.6263 1.1214 -1.5162 2.2116 44 O23 2pz 0.0576 -0.1465 -0.0996 -0.1093 -0.0383 0.0259 -0.1148 0.0311 -0.0289 -0.1267 45 O23 2pz 0.0399 -0.1253 -0.1110 -0.1953 0.0280 0.0428 -0.1452 0.0531 -0.0441 -0.2907 46 O23 2pz 0.0455 -0.0492 -0.1039 -0.4197 -0.7170 0.3269 0.5831 -0.7022 0.6516 2.2105 47 O23 3d2- -0.0039 -0.0035 0.0089 0.0024 -0.0017 0.0016 0.0042 0.0012 -0.0027 0.0044 48 O23 3d1- 0.0018 0.0013 0.0084 -0.0040 0.0015 0.0042 0.0020 0.0029 -0.0003 -0.0039 49 O23 3d0 0.0028 0.0059 -0.0047 -0.0050 0.0021 -0.0040 -0.0055 0.0002 0.0000 -0.0013 50 O23 3d1+ -0.0004 -0.0005 0.0028 -0.0020 0.0007 -0.0016 0.0043 -0.0014 -0.0035 -0.0016 51 O23 3d2+ -0.0008 -0.0009 -0.0065 -0.0032 0.0024 -0.0022 -0.0048 -0.0038 0.0017 -0.0019 52 N12 1s 0.0051 0.0032 -0.0162 -0.0071 0.0081 -0.0093 -0.0008 -0.0028 0.0030 -0.0012 53 N12 2px -0.0088 -0.0062 0.0477 0.0025 0.0349 -0.0247 0.0069 0.0074 -0.0073 0.0808 54 N12 2px -0.0220 -0.0212 0.0839 0.0134 0.1092 -0.1438 -0.0198 -0.0964 0.0412 0.4000 55 N12 2py -0.0239 -0.0164 0.0840 0.0146 0.0108 0.0097 0.0330 0.0270 -0.0294 0.0425 56 N12 2py -0.0431 -0.0310 0.1591 -0.0113 0.2631 -0.0345 0.1995 0.1299 -0.1090 0.2339 57 N12 2pz -0.0217 -0.0167 0.0664 0.0028 0.0330 0.0008 0.0330 0.0269 -0.0318 -0.0738 58 N12 2pz -0.0362 -0.0186 0.1344 -0.0273 0.2378 0.0262 0.1754 0.1598 -0.1658 -0.3685 59 N3 2py -0.0043 -0.0028 0.0007 0.0048 -0.0222 0.0227 0.0091 0.0046 -0.0058 -0.0390 60 N3 2py -0.0022 0.0023 0.0061 -0.0118 0.0444 0.0947 0.1135 0.0902 -0.1440 -0.1870 61 N45 1s -0.0184 0.0212 0.0067 -0.0362 0.0012 0.0046 -0.0086 0.0158 -0.0156 -0.0510 62 N45 2px 0.0523 -0.0579 -0.0200 -0.0535 -0.0900 -0.1312 0.0753 0.2760 0.1751 0.0213 63 N45 2px 0.0551 -0.0657 -0.0113 -0.1596 -0.2075 -0.4181 0.2289 0.8660 0.5595 0.0098 64 N45 2py 0.0913 -0.1021 -0.0316 0.0861 -0.0188 0.0022 0.2769 -0.2462 0.0000 -0.0486 65 N45 2py 0.1365 -0.1503 -0.0523 0.0416 -0.0771 -0.0228 0.9203 -0.7780 0.0103 -0.0674 66 N45 2pz -0.0759 0.0814 0.0229 -0.0174 -0.0918 -0.2025 0.1843 0.0068 0.0010 -0.2428 67 N45 2pz -0.1008 0.1152 0.0490 -0.0459 -0.1806 -0.4439 0.6330 0.0665 -0.0355 -1.1689 68 N6 2py 0.0002 -0.0007 0.0017 0.0883 0.0758 0.1280 0.0734 0.0467 0.2154 -0.0402 69 N6 2py 0.0193 -0.0168 -0.0158 0.1580 0.1675 0.3991 0.2639 0.1539 0.6720 -0.0312 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0055 0.0432 0.0467 0.0768 0.0919 0.1010 0.1222 0.2095 0.2228 0.2580 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 0.0008 -0.0003 -0.0012 -0.0021 -0.0015 0.0022 -0.0133 0.0020 0.0028 2 FE1 2py 0.0023 0.0055 -0.0024 -0.0087 -0.0155 -0.0110 0.0163 -0.0970 0.0148 0.0202 3 FE1 2py -0.0111 0.0095 -0.0223 -0.0035 -0.0195 -0.0103 0.0039 -0.0819 0.0151 0.0620 4 FE1 2py 0.2561 -0.1943 0.4610 0.2387 0.4191 0.3406 0.1114 0.9628 -0.7927 -1.9268 5 FE1 2py 0.4947 -0.4348 1.7286 -0.7414 0.6762 0.0466 0.5617 -0.2771 -0.5584 1.1685 6 FE1 3d2- -0.0272 -0.0144 0.0029 0.0394 -0.0137 0.0084 0.0059 -0.0435 -0.0097 0.0663 7 FE1 3d2- -0.0331 -0.0150 -0.0033 0.0445 -0.0216 0.0003 -0.0078 0.0460 -0.0268 0.0845 8 FE1 3d2- 0.0377 0.1768 -0.1026 -0.6461 0.0940 -0.1923 -0.0820 -0.0136 0.2223 -0.7162 9 FE1 3d1- 0.0337 0.0051 0.0146 -0.0278 -0.0227 -0.0269 0.0379 -0.0239 0.0028 0.0956 10 FE1 3d1- 0.0255 0.0152 -0.0079 -0.0418 -0.0190 -0.0334 -0.0212 0.0462 0.0137 0.0535 11 FE1 3d1- -0.2393 -0.2145 0.2232 0.5272 0.1067 0.3377 0.3255 0.6522 -0.1818 0.2215 12 FE1 4f3- 0.0003 -0.0003 0.0007 -0.0006 -0.0005 0.0022 0.0007 -0.0002 -0.0007 0.0000 13 FE1 4f2- 0.0022 0.0001 0.0010 0.0005 -0.0008 -0.0008 0.0003 -0.0005 -0.0026 0.0021 14 FE1 4f1- -0.0009 -0.0003 0.0000 0.0005 -0.0014 -0.0007 0.0007 0.0018 -0.0003 0.0017 15 FE2 2py 0.0153 0.0018 -0.0027 0.0142 -0.0045 0.0050 0.0064 -0.0019 -0.0142 -0.0051 16 FE2 2py 0.1127 0.0136 -0.0199 0.1049 -0.0332 0.0367 0.0476 -0.0143 -0.1056 -0.0382 17 FE2 2py 0.0583 0.0011 -0.0034 0.0555 -0.0205 0.0128 0.0263 0.0013 -0.0431 -0.0033 18 FE2 2py -1.2794 0.0327 -0.1478 -1.2906 0.1285 -0.5590 -0.5661 -0.0800 0.8799 -0.0356 19 FE2 2py -0.0583 0.2811 -0.7252 -0.1606 -0.0064 -0.0190 -0.3355 0.7071 1.3780 0.2474 20 FE2 3d2- 0.0136 0.0018 -0.0175 0.0093 0.0243 0.0091 -0.1040 -0.0360 0.0151 0.0430 21 FE2 3d2- -0.0086 0.0037 -0.0204 -0.0123 0.0098 -0.0074 -0.0691 0.0231 -0.0065 0.0034 22 FE2 3d2- -0.1443 -0.1978 0.7879 -0.0934 -0.1768 0.0538 2.3481 0.4303 -0.4642 -0.5900 23 FE2 3d1- -0.0007 0.0009 0.0005 -0.0128 0.0081 -0.0057 -0.0403 -0.0447 -0.0720 -0.0181 24 FE2 3d1- 0.0472 0.0073 -0.0375 0.0593 -0.0313 0.0019 -0.0270 -0.0288 -0.0336 0.0011 25 FE2 3d1- -0.3486 -0.0435 0.3172 -0.2916 0.1905 0.1839 1.1287 0.7591 1.8077 0.2292 26 FE2 4f3- -0.0001 -0.0002 0.0007 0.0002 0.0005 0.0001 0.0005 0.0002 -0.0003 0.0002 27 FE2 4f2- -0.0005 -0.0003 0.0007 -0.0007 0.0005 -0.0001 0.0008 0.0002 0.0023 -0.0004 28 FE2 4f1- 0.0006 0.0005 -0.0012 0.0004 -0.0018 -0.0009 0.0008 0.0013 -0.0015 0.0002 29 H23 1s -0.0048 -0.0002 0.0070 0.0059 0.0756 0.0577 -0.0136 -0.1691 0.0737 -0.2037 30 H23 1s 0.1211 0.0527 -0.0389 0.1901 0.2004 0.3128 -0.0242 -2.4743 0.7524 -3.4193 31 O1 2py -0.0153 0.0556 0.0742 -0.0246 0.0169 0.0381 -0.0414 -0.0633 -0.0795 0.0585 32 O1 2py -0.0420 0.1455 0.1573 -0.0681 0.0283 0.1232 -0.0989 -0.0599 -0.1384 0.1784 33 O1 2py 0.2448 -0.8542 -1.3319 1.5576 -0.2747 -0.8102 -0.8216 -0.6332 -0.2440 -0.0298 34 O1 3d2- 0.0050 -0.0043 -0.0042 0.0070 -0.0020 -0.0038 -0.0031 -0.0126 -0.0079 0.0019 35 O1 3d1- 0.0054 0.0004 -0.0031 -0.0021 0.0010 0.0048 -0.0086 0.0026 -0.0068 -0.0027 36 O23 1s 0.0508 -0.0025 0.0434 0.0064 0.0012 0.0086 0.0232 -0.1226 -0.0518 -0.0583 37 O23 1s -0.2095 -0.0692 0.0545 -0.1643 0.1350 -0.0512 -0.2606 1.1872 0.5581 0.6870 38 O23 2px -0.0520 0.1410 0.0307 -0.0068 -0.0011 0.0863 0.0144 -0.0317 0.1351 -0.2144 39 O23 2px -0.1082 0.3493 0.1304 -0.0422 -0.0238 0.2722 0.0464 -0.1978 0.3075 -0.7195 40 O23 2px 0.3404 -1.6332 -0.3357 -0.4074 1.0527 -1.5665 1.2630 -0.6188 0.1141 -2.2350 41 O23 2py -0.0318 -0.0862 0.0248 -0.0507 0.1466 0.0309 -0.0106 -0.1847 0.0912 -0.2665 42 O23 2py -0.0339 -0.2222 0.0814 -0.0927 0.4076 0.0866 0.0064 -0.4631 0.2991 -0.9119 43 O23 2py -0.1359 1.2098 -0.7995 1.0571 -1.8178 0.6349 -0.3116 -2.3324 -0.6240 -3.7464 44 O23 2pz 0.0034 0.0633 -0.1718 0.0416 -0.0900 -0.0208 0.0595 0.0730 -0.1075 -0.1286 45 O23 2pz 0.0793 0.1495 -0.3942 0.0849 -0.2686 -0.1090 0.0632 0.1251 -0.3168 -0.3949 46 O23 2pz 0.7990 -1.3223 3.0198 2.0009 1.7470 2.0097 2.2394 0.4399 -2.3805 0.2837 47 O23 3d2- 0.0006 0.0056 -0.0007 0.0037 0.0010 0.0085 0.0001 -0.0154 0.0085 -0.0147 48 O23 3d1- -0.0036 0.0050 -0.0076 -0.0061 -0.0034 -0.0103 -0.0001 -0.0043 0.0073 -0.0021 49 O23 3d0 0.0079 0.0015 0.0030 -0.0005 -0.0074 -0.0035 0.0139 0.0041 -0.0063 -0.0005 50 O23 3d1+ -0.0074 -0.0026 -0.0025 -0.0073 -0.0105 0.0001 0.0088 -0.0055 0.0113 0.0021 51 O23 3d2+ 0.0022 0.0092 0.0030 0.0033 -0.0107 0.0040 -0.0063 -0.0057 -0.0153 0.0112 52 N12 1s 0.0104 0.0025 0.0084 -0.0154 -0.0032 -0.0089 0.0309 -0.0790 0.0061 0.0648 53 N12 2px 0.1581 -0.1066 -0.0600 -0.2369 -0.1223 0.1574 -0.0194 -0.0019 0.0307 0.0090 54 N12 2px 0.4261 -0.2447 -0.1120 -0.7817 -0.5269 0.6923 -0.1702 0.5793 -0.0122 -0.3436 55 N12 2py -0.0498 0.1560 -0.1603 0.0625 0.2387 -0.0030 0.1022 -0.0090 -0.0269 0.0465 56 N12 2py -0.0920 0.3773 -0.4394 0.3339 0.9950 0.0184 0.3173 0.7133 -0.3902 -0.5009 57 N12 2pz -0.1347 -0.0993 0.1180 0.1565 -0.1861 -0.0566 -0.0734 -0.0695 0.0977 0.0068 58 N12 2pz -0.3154 -0.2270 0.1585 0.5362 -0.8007 -0.3272 -0.7414 0.2775 0.2340 -0.9112 59 N3 2py -0.1153 -0.0969 -0.1137 0.0250 -0.0023 0.2135 0.0418 -0.0049 -0.0493 0.0206 60 N3 2py -0.3224 -0.2351 -0.2969 0.0492 0.0189 0.8676 0.1784 -0.1500 -0.2329 0.0715 61 N45 1s 0.0499 0.0119 -0.0186 0.0366 0.0083 0.0294 -0.0085 0.0284 0.0947 0.0259 62 N45 2px -0.0501 0.0524 0.0574 -0.0390 0.0303 0.0738 -0.1194 -0.0271 0.0236 0.0224 63 N45 2px -0.2945 0.2465 -0.0016 -0.3313 0.1484 0.0977 -1.2199 -0.3479 -0.4191 0.0751 64 N45 2py 0.0074 -0.0263 -0.0242 -0.0329 0.0030 -0.0563 0.0216 -0.0047 0.0541 0.0219 65 N45 2py -0.2239 -0.0985 -0.1063 -0.4320 -0.0564 -0.4180 0.0848 -0.0855 -0.5091 -0.2030 66 N45 2pz 0.0822 0.0382 -0.0476 -0.0398 -0.0107 -0.0216 -0.0136 0.0353 -0.1634 -0.0269 67 N45 2pz 0.6882 0.2206 -0.4417 0.2346 -0.0602 0.0475 -0.6254 -0.0424 -0.1706 0.1101 68 N6 2py 0.0194 0.0611 0.0010 -0.0077 -0.0790 0.0118 0.0961 0.0235 -0.0028 0.0005 69 N6 2py 0.0332 0.1993 0.1750 -0.0247 -0.3641 0.0737 1.0383 0.2635 0.0838 -0.1474 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2989 0.4045 0.6686 0.7859 0.8558 0.9334 1.0669 1.1762 1.1863 1.1882 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0035 -0.0139 0.0018 -0.0028 0.0213 0.0016 0.0004 0.0093 0.0039 0.0051 2 FE1 2py -0.0253 -0.1016 0.0131 -0.0207 0.1595 0.0121 0.0030 0.0704 0.0298 0.0388 3 FE1 2py -0.0321 -0.1683 -0.0066 0.0226 -0.0716 -0.0049 -0.0033 -0.0417 -0.0159 -0.0211 4 FE1 2py 0.5387 2.7683 0.3507 -0.2123 -0.1002 0.2049 0.1696 0.1350 0.7217 0.9344 5 FE1 2py 0.1183 0.8626 -0.2453 0.2852 -0.7809 -0.0358 0.3208 0.0615 -0.2421 -0.3191 6 FE1 3d2- -0.0737 -0.0109 -0.0252 -0.0145 -0.0106 -0.1016 0.4573 -0.0242 0.1120 0.1453 7 FE1 3d2- -0.1372 -0.0143 0.0619 -0.0420 0.2269 0.1746 -1.0543 0.0038 -0.3207 -0.4169 8 FE1 3d2- 3.1724 -1.9802 0.1869 -0.2199 -0.3023 -0.2220 1.3934 -0.4374 -0.0405 -0.0597 9 FE1 3d1- 0.0662 -0.0356 -0.0026 0.1185 -0.0956 0.1109 -0.3343 0.1081 0.1076 0.1400 10 FE1 3d1- 0.1111 -0.0400 0.0310 -0.2913 0.4377 -0.2219 0.6180 -0.3145 -0.3422 -0.4436 11 FE1 3d1- -2.8413 -1.8142 -0.1604 0.1653 -0.8180 0.2941 -0.8356 0.5162 -0.1262 -0.1607 12 FE1 4f3- -0.0008 -0.0004 0.0000 0.0000 -0.0006 0.0003 -0.0002 0.0004 -0.0010 0.0010 13 FE1 4f2- 0.0001 -0.0072 0.0003 -0.0015 -0.0002 -0.0008 -0.0007 -0.0022 -0.0009 -0.0012 14 FE1 4f1- -0.0010 -0.0012 0.0020 0.0024 -0.0008 0.0036 0.0009 0.0000 0.0001 0.0002 15 FE2 2py -0.0009 0.0100 -0.0160 0.0031 0.0030 0.0114 -0.0003 0.0059 0.0034 0.0042 16 FE2 2py -0.0065 0.0747 -0.1213 0.0237 0.0230 0.0873 -0.0023 0.0454 0.0266 0.0323 17 FE2 2py 0.0060 0.0358 0.0910 -0.0180 -0.0173 -0.0533 -0.0074 -0.0337 -0.0213 -0.0262 18 FE2 2py -0.2830 -1.6257 -0.5543 0.1491 -0.0581 -0.0991 0.0768 -0.0222 0.0523 0.0750 19 FE2 2py 0.0042 -0.5752 0.4607 -0.4229 0.0663 -0.3439 0.0389 -0.2394 -0.1978 -0.2411 20 FE2 3d2- 0.0009 0.0234 0.0567 -0.4247 -0.1390 0.2933 0.0376 0.0768 0.0015 0.0015 21 FE2 3d2- 0.0227 -0.0254 -0.2665 1.0083 0.3780 -0.6505 -0.0943 -0.1882 -0.0025 -0.0025 22 FE2 3d2- -0.9732 -0.1920 0.3044 -1.0429 -0.7004 0.4712 -0.0139 0.8136 0.0335 0.0376 23 FE2 3d1- 0.0088 -0.0314 -0.2365 -0.2704 -0.0855 -0.3461 -0.1460 0.0604 0.0168 0.0224 24 FE2 3d1- 0.0057 0.0601 0.7380 0.6035 0.1411 0.7370 0.3503 -0.1680 -0.0394 -0.0530 25 FE2 3d1- -1.1833 -1.4854 -1.0194 -0.6663 -0.2887 -0.2739 -0.2593 0.6320 -0.0282 -0.0351 26 FE2 4f3- -0.0004 0.0000 -0.0004 0.0000 -0.0002 0.0000 -0.0002 0.0004 0.0025 -0.0022 27 FE2 4f2- 0.0016 -0.0009 -0.0030 0.0008 -0.0003 -0.0010 0.0003 0.0030 0.0015 0.0022 28 FE2 4f1- 0.0017 0.0027 0.0025 0.0001 -0.0008 0.0016 -0.0020 0.0020 -0.0012 -0.0015 29 H23 1s -0.0693 0.0593 -0.1497 -0.0624 0.2399 -0.1137 0.0224 0.1089 -0.7885 -1.0186 30 H23 1s -0.8017 0.4811 0.0756 0.3068 -0.1933 0.4894 -0.3146 0.1776 2.1930 2.8462 31 O1 2py -0.1172 0.0015 -0.0148 -0.1479 0.1538 -0.0344 0.0413 -0.0216 0.0915 0.0164 32 O1 2py -0.4054 -0.0518 0.0646 0.1502 -0.1307 -0.0014 0.0569 -0.0278 -0.1267 -0.0608 33 O1 2py -0.7678 0.4449 -0.1659 0.4981 0.6646 0.1563 -0.7247 0.0211 0.0573 0.2083 34 O1 3d2- -0.0085 -0.0166 -0.0047 -0.0285 0.0129 -0.0184 0.0733 -0.0087 -0.0035 0.0051 35 O1 3d1- 0.0030 0.0008 -0.0114 -0.0120 -0.0356 0.0061 -0.0331 -0.0098 -0.0198 -0.0125 36 O23 1s -0.0317 -0.0914 -0.0062 -0.0272 0.0622 -0.1653 -0.0775 -0.0071 -0.0896 -0.1138 37 O23 1s 0.0777 2.0583 -0.4634 0.0103 0.1682 -0.2574 -0.0099 0.1575 0.0807 0.1103 38 O23 2px 0.0932 0.0122 0.0679 0.1667 -0.1544 0.1481 -0.0503 -0.0373 -0.1401 -0.3432 39 O23 2px 0.3928 0.3449 -0.0924 -0.0568 -0.0326 0.0280 0.0589 0.2327 0.4420 0.7302 40 O23 2px 0.6396 -1.0329 0.2912 -0.4875 -0.4762 0.2636 0.6250 0.0643 0.5430 0.9422 41 O23 2py -0.0680 0.0029 0.0871 -0.0095 0.0320 0.1854 0.0048 -0.0954 -0.3285 -0.3269 42 O23 2py -0.1315 0.4921 -0.0343 0.1992 -0.3092 0.0454 0.2057 0.3339 0.7751 0.9095 43 O23 2py -0.4374 -0.8084 0.2007 0.1758 0.5032 0.7864 -0.3616 0.1416 1.4538 1.7500 44 O23 2pz -0.0774 0.1852 -0.0763 0.0144 -0.1531 -0.3702 -0.0157 -0.0975 -0.0175 -0.0230 45 O23 2pz -0.1844 0.7379 0.0729 0.0048 -0.0804 0.1326 0.2005 0.2114 0.3283 0.4270 46 O23 2pz -2.2158 0.6128 -0.2063 -0.0836 -1.0221 0.6751 -0.9028 0.8482 -0.1944 -0.2685 47 O23 3d2- -0.0019 0.0172 -0.0413 -0.0277 0.0316 -0.0478 0.0449 0.0271 -0.0781 -0.1105 48 O23 3d1- -0.0038 0.0044 0.0390 0.0122 -0.0038 0.0914 -0.0232 0.0071 0.0008 -0.0119 49 O23 3d0 0.0225 -0.0110 -0.0068 0.0153 0.0019 -0.0264 -0.0988 0.0145 0.0669 0.0865 50 O23 3d1+ -0.0055 0.0016 0.0358 0.0209 0.0386 0.0459 0.0245 0.0152 0.0018 0.0251 51 O23 3d2+ -0.0088 -0.0282 0.0188 -0.0165 -0.0033 0.0070 0.0576 -0.0260 0.0564 0.0567 52 N12 1s 0.0183 0.0817 0.0144 -0.0357 0.1517 -0.0049 -0.0258 -0.0013 0.0064 0.0085 53 N12 2px -0.0832 0.0280 -0.0566 0.1275 -0.4986 0.0109 -0.0255 0.0972 0.0254 -0.1810 54 N12 2px -1.4124 0.5316 0.0859 -0.1858 0.4772 0.0451 -0.3437 0.0893 0.1008 0.2037 55 N12 2py -0.0054 0.0500 -0.0670 0.1411 -0.6534 0.0179 0.1025 -0.0295 -0.1314 -0.0540 56 N12 2py -0.0094 -0.0715 0.2701 -0.5001 1.0982 0.0237 -0.2165 -0.0103 0.0036 -0.0320 57 N12 2pz 0.0594 0.0808 -0.1346 0.1665 -0.5460 -0.0421 0.1818 -0.1459 -0.1132 -0.1408 58 N12 2pz 1.2647 0.5817 0.1552 -0.3146 1.0334 -0.0701 0.0171 -0.1144 0.1765 0.2259 59 N3 2py 0.0713 0.0050 0.0163 -0.0381 0.1036 0.0007 0.0662 -0.0940 0.0751 -0.0083 60 N3 2py 1.2297 -0.4847 0.0638 -0.0890 0.1404 -0.0262 0.1938 -0.0889 -0.1329 -0.1480 61 N45 1s -0.0191 -0.0334 -0.1448 0.0180 0.0290 0.0429 0.0045 0.0123 0.0057 0.0054 62 N45 2px 0.0424 0.0347 0.4627 0.0263 -0.0536 -0.3454 0.0474 0.7210 -0.7727 0.5794 63 N45 2px 0.5186 0.1306 -0.5546 0.4134 0.2573 0.0333 -0.0123 -0.7445 0.6226 -0.3832 64 N45 2py 0.0134 -0.0230 0.5290 -0.0882 -0.1264 -0.4309 -0.0059 0.0957 0.2163 -0.6210 65 N45 2py 0.0782 -0.1857 -1.2753 0.2640 0.2173 0.1737 -0.0237 0.0237 -0.0625 0.5896 66 N45 2pz 0.0100 -0.0207 -0.5156 0.1726 0.1109 0.3668 0.2772 0.7662 -0.1993 -0.2460 67 N45 2pz 0.4768 0.4999 1.0990 -0.0306 -0.0324 -0.1577 -0.0155 -0.8248 0.0938 0.1133 68 N6 2py -0.0317 -0.0366 -0.1319 -0.0648 -0.0186 0.0834 -0.0471 -0.5642 -0.5527 0.2237 69 N6 2py -0.4131 -0.1986 -0.1557 -0.2257 -0.1141 0.0590 0.0005 0.6462 0.4263 -0.1533 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2254 1.2719 1.2750 1.3232 1.3481 1.3545 1.3729 1.4802 1.5202 2.1304 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0044 -0.0123 -0.0316 -0.0032 -0.0078 -0.0064 0.0161 0.0096 0.0345 -0.0423 2 FE1 2py -0.0338 -0.0943 -0.2411 -0.0249 -0.0598 -0.0492 0.1236 0.0736 0.2663 -0.3343 3 FE1 2py 0.0293 0.0730 0.1868 0.0267 0.0404 0.0330 -0.0732 -0.1055 -0.1618 0.4142 4 FE1 2py -0.7292 -0.5056 -1.3099 -0.1863 -0.1598 -0.1594 0.2450 -0.3821 -0.1617 -1.0093 5 FE1 2py 0.1900 -0.0553 -0.1904 -0.3300 -0.2858 -0.1674 -0.0073 0.3225 0.1329 -0.2283 6 FE1 3d2- -0.0527 -0.0607 -0.1477 0.0494 -0.0783 -0.0310 0.0446 0.1723 -0.2222 -0.0100 7 FE1 3d2- 0.1956 0.2692 0.6815 -0.0233 0.3228 0.1666 -0.2168 -0.3425 0.4151 0.0872 8 FE1 3d2- 0.3294 -0.3758 -0.8111 0.5625 0.6258 0.3369 0.1923 0.8251 0.3996 0.3322 9 FE1 3d1- -0.1483 -0.0732 -0.1911 -0.0766 -0.0817 -0.0622 0.0836 0.2498 -0.2119 -0.0236 10 FE1 3d1- 0.4413 0.3140 0.8116 0.2690 0.1939 0.1832 -0.3016 -0.6174 0.2884 0.1456 11 FE1 3d1- -0.0153 0.2254 0.5212 -0.5986 -0.2875 -0.2912 0.2994 0.3024 -0.1044 0.1633 12 FE1 4f3- 0.0000 0.0124 -0.0046 -0.0003 0.0000 0.0012 0.0008 0.0003 0.0000 -0.0005 13 FE1 4f2- 0.0020 0.0031 0.0087 -0.0018 0.0097 0.0044 -0.0072 -0.0067 -0.0009 0.0087 14 FE1 4f1- 0.0003 0.0008 0.0020 -0.0006 0.0004 0.0010 -0.0057 -0.0090 -0.0093 0.0002 15 FE2 2py 0.0011 -0.0056 -0.0152 0.0062 -0.0068 -0.0038 0.0145 -0.0033 0.0211 0.1339 16 FE2 2py 0.0084 -0.0431 -0.1181 0.0479 -0.0531 -0.0296 0.1135 -0.0258 0.1660 1.0802 17 FE2 2py -0.0067 0.0339 0.0916 -0.0536 0.0364 0.0212 -0.1140 -0.0227 -0.2141 -1.3366 18 FE2 2py 0.0931 0.1459 0.4053 -0.0061 0.1137 0.0537 -0.0166 0.5527 0.4955 1.2400 19 FE2 2py -0.3085 -0.0467 -0.1254 0.1130 -0.1483 -0.0507 0.0646 -0.0779 -0.0598 0.3829 20 FE2 3d2- 0.0144 0.0049 0.0108 0.0029 -0.0359 -0.0232 0.0558 0.0670 0.0287 0.0013 21 FE2 3d2- -0.0120 0.0088 0.0263 0.0003 0.0969 0.0730 -0.1998 -0.2202 -0.1408 0.0052 22 FE2 3d2- 0.0457 -0.0374 -0.0959 -0.4813 0.0197 -0.1659 0.3827 0.0132 0.0576 -0.3144 23 FE2 3d1- -0.0194 0.0101 0.0214 -0.0224 -0.0517 -0.0213 -0.0260 -0.0618 -0.1068 0.0019 24 FE2 3d1- 0.0216 -0.0437 -0.1014 0.0824 0.1206 0.0445 0.1323 0.2394 0.4102 -0.0061 25 FE2 3d1- 0.1233 0.2139 0.5563 -0.3101 0.0688 -0.0356 0.0045 0.3247 0.0863 0.5663 26 FE2 4f3- -0.0001 0.0041 -0.0013 0.0001 0.0003 -0.0006 0.0001 0.0003 0.0000 -0.0002 27 FE2 4f2- 0.0032 0.0006 0.0018 0.0025 -0.0031 -0.0012 0.0035 0.0107 0.0096 0.0038 28 FE2 4f1- -0.0024 -0.0002 -0.0008 -0.0015 -0.0019 -0.0007 -0.0028 -0.0054 -0.0146 -0.0062 29 H23 1s 0.3770 -0.3807 -1.0079 -0.2275 -0.2380 -0.1835 0.3265 0.3981 0.0947 0.0339 30 H23 1s -1.4841 0.3038 0.8322 0.2800 0.2223 0.1574 -0.2248 -0.9904 1.1760 -0.4921 31 O1 2py -0.0819 -0.6342 0.0038 -0.1668 0.5992 0.3446 -0.1756 0.1405 -0.0170 0.0465 32 O1 2py 0.1399 0.8967 0.1141 0.2291 -0.9594 -0.5308 0.2669 -0.2668 -0.0582 -0.0900 33 O1 2py -0.1798 -0.3495 0.6660 0.1124 0.2858 0.1005 -0.5136 -0.3319 -0.2132 -0.1028 34 O1 3d2- 0.0167 0.0162 0.0162 0.0308 -0.0456 -0.0224 0.0051 -0.0342 0.0001 -0.2055 35 O1 3d1- 0.0018 0.0071 0.0041 -0.0400 0.0192 0.0301 -0.0023 -0.0333 0.0221 -0.1812 36 O23 1s 0.1160 0.0413 0.0813 -0.0223 -0.1400 -0.0409 -0.0851 0.0895 0.0194 0.3947 37 O23 1s -0.2467 -0.2737 -0.7639 -0.2562 -0.4393 -0.2044 -0.1059 0.4063 -0.7916 0.4235 38 O23 2px 0.1668 -0.7785 0.6841 0.0345 -0.6415 -0.0630 0.0433 0.0211 -0.5624 0.0005 39 O23 2px -0.5103 0.7284 -1.6819 -0.1540 0.8679 0.0325 0.1378 0.3077 0.8907 -0.0707 40 O23 2px -0.1823 -0.9449 0.3593 0.1175 0.1243 -0.1998 0.2253 0.0356 0.4314 -0.0887 41 O23 2py 0.1461 0.5735 -0.0765 -0.1051 0.3900 0.0895 -0.3721 0.3336 -1.0153 0.0897 42 O23 2py -0.6308 -1.1884 -0.9948 -0.0348 -0.8205 -0.3443 0.9015 -0.0223 1.4385 -0.2928 43 O23 2py -0.6751 0.8455 0.7000 0.3491 0.6218 0.5171 -0.5009 -0.6025 0.2900 -0.3808 44 O23 2pz 0.1075 0.1838 0.4892 0.2808 0.0537 0.0640 0.1504 1.2031 0.3597 0.0321 45 O23 2pz -0.3963 -0.4698 -1.2469 -0.5469 -0.3340 -0.2486 -0.1136 -1.8428 -0.9781 -0.3965 46 O23 2pz -0.1683 0.2862 0.6809 -0.2402 -0.0445 -0.2279 0.8608 0.7257 0.0620 -1.2329 47 O23 3d2- 0.0407 -0.0752 -0.1708 -0.0210 -0.0482 -0.0231 0.0632 0.0249 0.0822 -0.3510 48 O23 3d1- 0.0045 -0.0043 0.0032 -0.0141 0.0351 -0.0201 0.0167 0.1245 0.1794 -0.3220 49 O23 3d0 -0.0440 0.0273 0.0750 -0.0035 0.0444 0.0263 -0.0588 -0.0385 -0.0685 -0.2615 50 O23 3d1+ 0.0003 0.0043 -0.0081 0.0206 -0.0343 0.0394 0.0297 0.1075 0.0767 0.0171 51 O23 3d2+ -0.0048 0.0341 0.1280 0.0414 -0.0360 0.0132 -0.0248 -0.0542 -0.0464 -0.0312 52 N12 1s -0.0034 0.0155 0.0379 0.0307 -0.0201 -0.0035 0.0065 -0.0083 -0.0174 0.0010 53 N12 2px 0.1763 -0.2381 -0.1339 0.8283 0.5198 -0.6546 -0.2239 -0.1370 0.0286 -0.0421 54 N12 2px -0.2099 0.3337 0.3432 -0.7141 -0.6494 0.3976 0.1748 -0.3137 -0.1446 -0.0249 55 N12 2py 0.0695 0.0227 -0.2031 -0.1845 -0.3406 0.6040 -0.7267 0.0081 0.3136 0.0054 56 N12 2py 0.0477 0.1036 0.5275 0.3609 0.3184 -0.4336 0.6718 -0.3093 -0.2250 -0.0580 57 N12 2pz -0.0080 0.1032 0.2636 -0.6738 0.4322 -0.1273 0.7472 -0.1719 0.0181 -0.0054 58 N12 2pz -0.0504 -0.1104 -0.2528 0.7647 -0.0795 0.2731 -0.7280 -0.0923 0.0980 -0.0727 59 N3 2py -0.1082 -0.0341 0.1029 -0.4940 -0.0401 -0.6503 -0.4729 0.1388 0.1466 0.0403 60 N3 2py 0.1963 0.0170 -0.1245 0.5508 0.2676 0.6261 0.4209 0.1049 0.0004 -0.0097 61 N45 1s 0.0184 0.0096 0.0245 0.0015 0.0037 0.0041 -0.0109 0.0054 -0.0018 -0.0011 62 N45 2px 0.1034 -0.0914 0.0991 -0.1017 0.0786 -0.0933 -0.0411 -0.0290 -0.0189 0.0580 63 N45 2px -0.0369 0.1483 -0.0271 0.2618 -0.1041 0.1493 -0.0769 0.0456 -0.0122 0.0486 64 N45 2py -0.8330 0.0734 -0.0134 0.0903 -0.0396 0.0610 0.0139 -0.0618 -0.0006 0.0958 65 N45 2py 0.8670 -0.0405 0.1475 -0.1391 0.0787 -0.0380 -0.1411 0.0022 -0.1227 -0.1088 66 N45 2pz -0.6380 0.1093 0.2787 0.0750 0.0543 0.0469 -0.0649 0.0482 0.0705 -0.0617 67 N45 2pz 0.4027 -0.2006 -0.5287 0.0642 -0.1823 -0.0788 0.1129 -0.1947 -0.1326 -0.1585 68 N6 2py -0.4812 -0.0810 -0.0211 0.1709 -0.0232 -0.0468 0.0109 -0.0059 0.0182 -0.0016 69 N6 2py 0.4444 0.0918 0.0073 -0.3334 0.0622 0.0230 0.0313 -0.0382 -0.0540 -0.0984 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.1776 2.2410 2.2922 2.3384 2.3758 2.5025 2.6790 2.7986 3.4211 4.8761 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0574 -0.0014 -0.0004 0.0487 -0.0362 0.0139 0.0042 -0.0954 -0.0842 0.0000 2 FE1 2py -0.4536 -0.0111 -0.0035 0.3889 -0.2894 0.1119 0.0339 -0.7762 -0.7048 0.0004 3 FE1 2py 0.5966 0.0141 0.0044 -0.4907 0.3698 -0.1047 -0.0515 1.0351 0.8664 -0.0008 4 FE1 2py -0.1557 -0.0171 -0.0156 1.0467 -0.5988 -0.2404 1.2868 -1.1700 1.6128 0.0019 5 FE1 2py -0.1064 -0.0037 -0.0028 0.2014 -0.0978 -0.0382 0.2675 -0.1954 0.1218 0.0035 6 FE1 3d2- -0.0297 -0.0019 0.0012 0.0322 -0.0633 0.0913 0.0086 0.0774 0.0288 -0.0001 7 FE1 3d2- 0.0593 0.0073 -0.0015 -0.2257 0.2475 -0.2746 -0.1809 -0.3022 -0.5384 0.0003 8 FE1 3d2- 0.1172 0.0074 0.0069 -0.4676 0.2121 -0.2468 -0.2877 0.7980 -0.4576 -0.0036 9 FE1 3d1- 0.0090 0.0013 0.0011 -0.0611 -0.0016 -0.0666 -0.0136 -0.0427 0.0833 0.0002 10 FE1 3d1- -0.0878 -0.0030 -0.0007 0.0609 0.0152 0.1966 -0.1249 0.0940 -0.7739 -0.0006 11 FE1 3d1- -0.1013 0.0056 0.0050 -0.4136 0.2856 0.1672 -0.6756 0.4354 -0.4313 0.0026 12 FE1 4f3- 0.0002 -0.0268 0.0147 -0.0001 0.0005 -0.0003 -0.0005 0.0002 -0.0005 0.0037 13 FE1 4f2- 0.0066 0.0005 0.0001 -0.0240 0.0231 -0.0169 0.0056 -0.0091 -0.1295 -0.0001 14 FE1 4f1- -0.0159 -0.0003 -0.0001 0.0075 -0.0019 0.0049 0.0191 0.0135 -0.0162 0.0000 15 FE2 2py -0.0697 0.0001 0.0017 -0.0416 -0.0054 0.0240 -0.0035 -0.0116 -0.0043 0.0000 16 FE2 2py -0.5641 0.0004 0.0142 -0.3384 -0.0441 0.1963 -0.0288 -0.0958 -0.0375 -0.0001 17 FE2 2py 0.6657 -0.0012 -0.0180 0.4450 0.0299 -0.2842 0.0221 0.1443 0.0374 0.0002 18 FE2 2py -0.1795 0.0096 0.0188 -0.7331 0.3106 0.4630 -0.1780 0.1117 -0.1443 -0.0011 19 FE2 2py -0.0230 0.0023 0.0051 -0.1837 0.0695 0.1248 0.0313 0.0472 -0.0236 -0.0034 20 FE2 3d2- 0.0365 0.0004 -0.0010 0.0135 0.0505 0.0363 0.0179 -0.0098 0.0085 0.0000 21 FE2 3d2- -0.1413 -0.0020 0.0020 -0.0026 -0.1463 -0.1025 -0.0668 0.0099 -0.0465 -0.0002 22 FE2 3d2- 0.1252 0.0036 0.0038 -0.2076 -0.0476 -0.0756 -0.0837 0.1683 -0.0522 0.0035 23 FE2 3d1- -0.0820 -0.0019 0.0001 0.0403 -0.0823 -0.0700 -0.0309 0.0379 -0.0292 0.0001 24 FE2 3d1- 0.3020 0.0065 -0.0014 -0.1159 0.2888 0.1985 0.1034 -0.0480 0.1047 -0.0005 25 FE2 3d1- -0.0979 0.0057 0.0159 -0.5262 -0.0225 0.1985 -0.1457 0.0870 -0.1380 0.0003 26 FE2 4f3- -0.0001 -0.0008 -0.0006 0.0000 -0.0001 0.0000 0.0001 -0.0002 0.0000 -0.9999 27 FE2 4f2- 0.0096 0.0001 0.0000 -0.0010 0.0055 0.0078 0.0119 -0.0056 0.0252 -0.0051 28 FE2 4f1- -0.0119 -0.0002 0.0000 0.0048 -0.0088 -0.0086 -0.0108 -0.0045 -0.0173 -0.0108 29 H23 1s 0.3661 0.0081 0.0025 -0.2246 0.2029 -0.1628 1.0267 0.7296 -0.4994 -0.0001 30 H23 1s 0.2667 0.0059 -0.0033 -0.2341 0.1579 -0.3237 -0.7504 0.4329 0.3222 -0.0015 31 O1 2py 0.0074 0.0106 0.0027 -0.0380 0.0069 -0.0525 0.0423 -0.0622 0.0627 -0.0038 32 O1 2py -0.0410 -0.0013 -0.0052 0.0862 -0.0033 0.1772 -0.1697 0.2352 -0.2287 0.0068 33 O1 2py 0.1039 -0.1233 0.0267 0.1908 -0.0044 0.0199 -0.1660 -0.1455 0.0075 -0.0020 34 O1 3d2- -0.1981 0.5842 0.0538 -0.5116 0.1546 -0.3675 0.2088 -0.3435 0.1981 -0.0004 35 O1 3d1- 0.0773 -0.0427 0.5952 -0.4237 -0.4679 0.4683 0.0174 0.0515 0.0085 -0.0003 36 O23 1s 0.3701 -0.0100 -0.0081 0.9564 -0.3781 0.6935 1.3916 -1.4025 2.1526 0.0002 37 O23 1s 0.1118 -0.0258 -0.0105 1.8034 -1.0337 1.1074 2.7473 -2.9559 4.2805 0.0013 38 O23 2px -0.2165 0.0128 0.0041 0.0668 -0.0970 0.0724 -0.1269 -0.0762 -0.1596 -0.0061 39 O23 2px 0.5553 0.0136 -0.0054 -0.1913 0.1850 -0.2707 0.6795 0.2341 0.8350 0.0106 40 O23 2px 0.0732 -0.2074 0.0598 -0.3265 0.0938 -0.1791 -0.3909 0.4968 -0.1467 -0.0043 41 O23 2py -0.3614 -0.0143 0.0006 0.0391 -0.1537 0.0185 -0.1355 -0.2565 -0.1526 0.0040 42 O23 2py 0.8844 0.0115 0.0005 -0.1613 0.3110 -0.1118 0.8406 0.8757 0.9913 -0.0073 43 O23 2py 0.3235 0.1266 -0.0372 -0.1647 0.1486 -0.2726 -1.0125 0.5704 -0.2423 0.0002 44 O23 2pz 0.0931 0.0038 0.0021 -0.1521 0.1154 0.0724 -0.0676 -0.0474 -0.1554 0.0002 45 O23 2pz -0.1572 -0.0126 -0.0096 0.5936 -0.4254 -0.1817 0.3731 0.0756 0.9054 -0.0004 46 O23 2pz -0.1034 -0.0051 -0.0090 0.3379 -0.2114 -0.2257 -0.0741 -0.1934 -0.0542 0.0111 47 O23 3d2- -0.3777 -0.5754 -0.0490 -0.2369 0.4361 0.2045 -0.7865 -0.3618 0.8054 0.0006 48 O23 3d1- -0.6528 0.0341 -0.5626 0.0331 -0.7709 -0.0994 0.1648 0.6320 0.5180 0.0006 49 O23 3d0 -0.4877 -0.0046 -0.0078 0.0033 0.7609 0.7146 0.7276 0.3927 -0.2260 -0.0001 50 O23 3d1+ -0.4602 -0.0916 0.9801 0.5517 0.1302 -0.6096 0.0717 0.3049 0.2889 -0.0006 51 O23 3d2+ 0.0102 -0.9898 -0.0705 -0.4877 -0.0670 -0.5466 0.6960 -0.1917 -0.2359 0.0009 52 N12 1s 0.0014 0.0001 0.0000 -0.0012 0.0016 -0.0025 0.0004 -0.0028 -0.0042 0.0000 53 N12 2px -0.0297 -0.0195 0.0588 0.0494 -0.0130 -0.0131 0.0313 -0.0429 -0.0202 0.0005 54 N12 2px -0.0625 0.0540 -0.1139 0.1117 -0.0564 0.1487 0.0998 -0.2378 0.1682 -0.0007 55 N12 2py -0.0526 0.0101 -0.0358 0.0297 0.0311 -0.0307 0.0125 -0.0581 -0.0657 -0.0003 56 N12 2py 0.0682 -0.0319 0.0659 -0.0184 -0.0406 0.0230 0.0085 0.0012 -0.0982 0.0011 57 N12 2pz -0.0740 -0.0013 -0.0025 0.0752 0.0361 -0.0345 0.0462 -0.0776 -0.0165 0.0002 58 N12 2pz 0.1306 -0.0002 0.0006 0.0675 -0.1444 -0.0769 0.2077 -0.1726 0.1238 -0.0020 59 N3 2py 0.0000 -0.0103 0.0352 -0.0268 0.0289 -0.0043 -0.0212 0.0084 -0.0153 0.0003 60 N3 2py 0.0868 0.0351 -0.0645 -0.1072 0.0248 -0.1168 -0.0818 0.2062 -0.1951 -0.0013 61 N45 1s -0.0027 0.0000 0.0001 -0.0015 -0.0009 -0.0018 -0.0020 0.0037 -0.0038 -0.0037 62 N45 2px -0.0358 -0.0109 -0.0086 -0.0416 -0.0218 -0.0038 -0.0176 0.0126 -0.0144 -0.0054 63 N45 2px -0.0804 0.0273 0.0134 0.1550 0.0247 0.0063 0.0331 -0.0686 0.0246 0.0159 64 N45 2py -0.0834 0.0061 0.0075 -0.0284 -0.0265 0.0009 -0.0050 -0.0037 -0.0057 0.0031 65 N45 2py 0.0060 -0.0187 -0.0105 0.0352 -0.0642 -0.0803 -0.0741 0.0633 -0.0596 -0.0093 66 N45 2pz 0.0773 0.0005 -0.0006 0.0138 0.0117 0.0179 0.0240 -0.0249 0.0214 0.0004 67 N45 2pz -0.0020 -0.0024 -0.0069 0.2082 0.0493 -0.0847 0.0359 0.0322 0.0188 -0.0028 68 N6 2py -0.0103 -0.0068 -0.0064 0.0206 0.0055 0.0038 0.0126 -0.0125 0.0096 -0.0032 69 N6 2py 0.0716 0.0192 0.0125 -0.1137 -0.0532 -0.0458 -0.0654 0.0905 -0.0511 0.0107 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.8785 4.8936 5.2687 5.2733 5.3798 5.5262 5.7320 40.0075 40.6071 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0007 0.0036 0.0000 -0.0001 0.0094 -0.0001 0.0016 0.0072 1.2466 2 FE1 2py 0.0062 0.0322 -0.0001 0.0000 0.0884 -0.0014 0.0153 0.0039 0.8100 3 FE1 2py -0.0121 -0.0518 0.0006 -0.0095 -0.1131 -0.0054 -0.0237 0.0018 -0.4434 4 FE1 2py 0.0525 0.0116 0.0015 0.0250 -0.5775 0.4193 0.1844 -0.1479 0.1154 5 FE1 2py 0.0122 -0.0095 -0.0036 0.0087 -0.0416 0.1467 -0.1306 -0.0282 0.0422 6 FE1 3d2- 0.0014 0.0004 -0.0002 0.0050 -0.0229 0.0066 0.0091 -0.0005 -0.0045 7 FE1 3d2- -0.0095 0.0178 -0.0002 -0.0191 0.1957 -0.0532 -0.0923 0.0113 0.0488 8 FE1 3d2- -0.0004 -0.0464 0.0075 -0.0540 0.1565 0.0018 0.4399 0.0527 -0.0628 9 FE1 3d1- 0.0056 0.0013 0.0001 -0.0047 -0.0247 0.0079 0.0159 -0.0020 -0.0056 10 FE1 3d1- -0.0178 0.0259 -0.0008 0.0143 0.2142 -0.0598 -0.1363 0.0207 0.0585 11 FE1 3d1- -0.0299 -0.0045 -0.0050 0.0080 0.1629 -0.1869 0.4185 0.0454 -0.0438 12 FE1 4f3- -0.0002 0.0000 0.9990 0.0445 0.0001 -0.0011 -0.0047 0.0000 0.0000 13 FE1 4f2- -0.0117 0.0289 -0.0048 0.1109 -0.9852 0.0755 -0.0033 -0.0016 -0.0043 14 FE1 4f1- -0.0017 0.0245 0.0442 -0.9926 -0.1095 0.0122 -0.0022 -0.0006 -0.0008 15 FE2 2py -0.0002 -0.0008 0.0000 0.0004 0.0021 0.0021 0.0016 1.2428 -0.0076 16 FE2 2py -0.0018 -0.0073 0.0003 0.0039 0.0203 0.0208 0.0163 0.7927 -0.0056 17 FE2 2py 0.0026 0.0180 -0.0006 -0.0034 -0.0311 -0.0273 -0.0305 -0.4142 0.0067 18 FE2 2py -0.0143 -0.1013 0.0031 -0.0303 0.1162 -0.1020 0.2062 0.2337 -0.0761 19 FE2 2py -0.0091 0.0143 0.0039 0.0068 0.0045 -0.2362 0.0767 0.0562 -0.0268 20 FE2 3d2- 0.0001 -0.0035 0.0000 -0.0025 -0.0039 0.0037 0.0072 -0.0004 -0.0008 21 FE2 3d2- -0.0023 0.0167 -0.0001 0.0111 0.0176 -0.0427 -0.0425 0.0033 0.0068 22 FE2 3d2- 0.0069 0.0013 -0.0043 0.0041 0.0133 0.2129 0.1944 -0.0388 -0.0043 23 FE2 3d1- 0.0002 0.0084 -0.0001 0.0016 0.0047 -0.0072 -0.0048 0.0002 0.0034 24 FE2 3d1- -0.0038 -0.0349 0.0010 -0.0144 -0.0176 0.0742 0.0309 -0.0047 -0.0202 25 FE2 3d1- -0.0054 -0.0533 -0.0015 -0.0068 0.0624 -0.5510 0.1416 0.1065 -0.0442 26 FE2 4f3- 0.0112 0.0042 0.0038 0.0002 0.0002 0.0025 0.0001 0.0000 0.0000 27 FE2 4f2- -0.7242 0.6882 -0.0008 0.0152 0.0294 0.0163 -0.0022 -0.0003 0.0010 28 FE2 4f1- -0.6894 -0.7237 0.0006 -0.0154 -0.0141 -0.0120 0.0079 0.0005 -0.0016 29 H23 1s -0.0086 -0.0274 0.0004 0.0040 0.0710 0.0347 0.0602 -0.0125 -0.0271 30 H23 1s -0.0220 -0.0499 0.0010 -0.0753 -0.1688 0.0939 0.0090 -0.0622 -0.0890 31 O1 2py -0.0032 -0.0019 0.0176 -0.0038 0.0063 -0.0023 0.0284 0.0018 -0.0031 32 O1 2py -0.0008 0.0128 -0.0394 0.0153 0.0091 0.0037 -0.0893 -0.0054 0.0057 33 O1 2py -0.0086 0.0260 0.0255 0.0100 0.0227 -0.0376 -0.2045 -0.0387 0.0007 34 O1 3d2- 0.0041 -0.0048 0.0217 -0.0083 -0.0031 0.0023 0.0103 0.0013 -0.0015 35 O1 3d1- -0.0010 -0.0034 -0.0141 0.0009 -0.0149 -0.0002 -0.0182 0.0039 -0.0011 36 O23 1s 0.0342 -0.1121 0.0015 0.0162 -0.4720 -0.0196 -0.0469 0.0020 -0.0478 37 O23 1s 0.0937 -0.1550 0.0025 0.0657 -1.0979 -0.0440 -0.2001 0.0043 -0.0248 38 O23 2px 0.0072 0.0297 0.0283 0.0200 0.0250 -0.0119 -0.0422 0.0058 0.0226 39 O23 2px -0.0012 -0.0982 -0.0605 -0.0566 -0.2392 0.0884 0.1988 -0.0279 -0.1079 40 O23 2px -0.0024 -0.0318 0.0477 -0.0387 0.0243 0.1487 0.3309 0.0011 -0.0431 41 O23 2py 0.0057 0.0477 -0.0182 0.0225 0.0561 -0.0251 -0.0159 0.0137 0.0330 42 O23 2py -0.0027 -0.1450 0.0410 -0.0575 -0.3964 0.1600 0.1650 -0.0591 -0.1756 43 O23 2py -0.0238 -0.0006 -0.0265 -0.0538 0.0858 0.1853 0.1639 -0.0757 -0.0733 44 O23 2pz 0.0043 -0.0400 0.0014 -0.0413 0.0307 -0.0255 -0.0079 0.0066 0.0085 45 O23 2pz 0.0067 0.0974 -0.0028 0.1098 -0.2854 0.1687 0.0665 -0.0736 -0.0448 46 O23 2pz -0.0006 -0.0033 -0.0137 -0.0139 -0.0109 0.2769 0.0810 -0.1699 0.1071 47 O23 3d2- 0.0068 -0.0081 -0.0199 -0.0252 -0.1450 0.0207 0.0297 -0.0001 -0.0349 48 O23 3d1- 0.0018 0.0044 0.0124 0.0335 -0.1430 0.0219 0.0182 -0.0078 -0.0408 49 O23 3d0 -0.0053 -0.0162 -0.0018 0.0409 0.0458 0.0012 0.0083 0.0046 0.0025 50 O23 3d1+ 0.0022 0.0065 -0.0247 0.0162 -0.0653 0.0130 0.0318 -0.0090 -0.0223 51 O23 3d2+ 0.0009 -0.0009 -0.0366 0.0018 0.0802 -0.0093 -0.0049 0.0016 0.0185 52 N12 1s -0.0043 -0.0109 -0.0070 0.0018 0.0164 0.1349 -1.5050 -0.0040 -0.0030 53 N12 2px 0.0000 0.0006 0.0031 0.0042 0.0050 0.0103 -0.0718 -0.0017 0.0060 54 N12 2px -0.0014 0.0157 -0.0152 0.0131 -0.0679 -0.0128 -0.0218 -0.0022 0.0171 55 N12 2py -0.0011 -0.0004 -0.0024 0.0041 0.0185 0.0093 -0.1114 0.0009 0.0096 56 N12 2py -0.0023 0.0120 0.0080 -0.0097 0.0149 0.0202 -0.0453 -0.0115 0.0078 57 N12 2pz -0.0024 0.0003 -0.0006 -0.0005 0.0091 0.0199 -0.0839 0.0005 0.0080 58 N12 2pz 0.0162 0.0054 0.0045 -0.0017 -0.0641 0.0136 -0.0668 -0.0219 0.0174 59 N3 2py -0.0005 -0.0008 0.0021 -0.0013 0.0052 -0.0043 0.0065 0.0019 -0.0004 60 N3 2py -0.0002 -0.0073 -0.0068 -0.0172 0.0652 0.0216 -0.0039 -0.0039 -0.0109 61 N45 1s -0.0069 0.0278 -0.0020 -0.0042 -0.1077 -1.4892 -0.1438 -0.0056 -0.0018 62 N45 2px 0.0028 0.0045 0.0002 0.0009 -0.0015 -0.0773 -0.0019 0.0053 -0.0006 63 N45 2px -0.0095 -0.0095 -0.0015 -0.0061 -0.0042 0.0478 -0.0651 0.0094 0.0089 64 N45 2py -0.0014 0.0125 -0.0004 0.0007 -0.0075 -0.1136 -0.0089 0.0092 0.0005 65 N45 2py 0.0061 -0.0280 0.0014 0.0007 0.0193 -0.0532 -0.0065 -0.0126 -0.0007 66 N45 2pz 0.0044 -0.0057 -0.0001 -0.0003 0.0042 0.0977 0.0005 -0.0063 -0.0007 67 N45 2pz -0.0105 0.0342 0.0019 0.0054 -0.0329 0.0714 -0.0266 -0.0363 0.0142 68 N6 2py -0.0029 0.0022 0.0004 -0.0004 -0.0024 0.0093 -0.0029 0.0000 0.0008 69 N6 2py 0.0103 -0.0052 -0.0036 0.0054 0.0134 -0.0650 0.0533 -0.0144 -0.0080 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.0689 2.1864 0.4708 0.9410 1.8427 3.6837 0.0629 0.0315 0.0625 0.0311 2px 2.0726 2.2339 0.0000 0.0000 1.5411 3.6448 0.6197 0.3441 0.5446 1.1302 2pz 2.2542 2.5189 0.0000 0.0000 1.7374 3.4674 1.2426 1.5932 1.1374 0.5789 3d0 1.9320 1.0699 0.0000 0.0000 0.0020 0.0038 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0967 1.2328 0.0000 0.0000 0.0009 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0654 1.0804 0.0000 0.0000 0.0049 0.0029 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0689 2.2193 0.0000 0.0000 1.9301 3.2697 1.8644 -0.0126 1.6846 -0.0204 3d2- 1.0504 1.0781 0.0000 0.0000 0.0003 0.0073 0.0000 0.0000 0.0000 0.0000 3d1- 1.0995 1.2230 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.7097 14.8430 0.4708 0.9410 7.0594 14.0815 3.7896 1.9562 3.4291 1.7198 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.15492423 0.00000000 -19.69607749 Total nuclear -0.00113384 0.00000000 15.87369830 Total 0.15379039 0.00000000 -3.82237919 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.80919913 0.00000000 0.82920130 -214.97746271 0.00000000 -461.55537044 Total nuclear 184.04612900 0.00000000 -0.00060993 184.03777158 0.00000000 465.42392875 Total -30.76307014 0.00000000 0.82859137 -30.93969113 0.00000000 3.86855831 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 123.45721744 0.00000000 1.24380195 123.20482208 0.00000000 -246.66203952 Total nuclear -140.68472117 0.00000000 -0.00091489 -140.69725729 0.00000000 281.38197846 Total -17.22750373 0.00000000 1.24288706 -17.49243521 0.00000000 34.71993894 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.79386556 0.01429178 -0.00073909 -0.01139159 -0.00482088 0.81885012 0.00084343 0.00205533 -0.00030634 0.76962949 -0.00221951 -0.00281844 0.00131725 -0.04822693 0.76961281 -0.05267939 -0.01024981 -0.00790499 0.00020500 0.00280513 0.76634586 symmetry species 2 0.77167078 -0.00067610 0.76928269 -0.00039159 -0.04798956 0.76957137 0.04777505 0.00038272 0.00068873 0.77191041 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0004 -0.0004 0.0056 0.0122 0.0053 0.0109 0.0002 0.0001 0.0007 0.0004 2px 0.0029 0.0003 0.0000 0.0000 0.0064 0.0171 0.0040 -0.0017 0.0069 0.0151 2pz -0.0011 -0.0008 0.0000 0.0000 0.0215 0.0429 0.0048 0.0107 0.0141 0.0078 3d0 0.0253 0.8090 0.0000 0.0000 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 3d1+ 0.6880 0.7726 0.0000 0.0000 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 3d2+ 0.6967 0.7979 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0026 0.0003 0.0000 0.0000 0.0095 0.0149 0.0103 0.0002 0.0212 0.0000 3d2- 0.6962 0.7993 0.0000 0.0000 0.0002 0.0009 0.0000 0.0000 0.0000 0.0000 3d1- 0.6919 0.7741 0.0000 0.0000 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 2.8029 3.9522 0.0056 0.0122 0.0439 0.0883 0.0194 0.0093 0.0429 0.0232 Total electronic charge= 7.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.74 0.00 - Input processing : 0.71 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.02 0.00 2) Wave function optimization : 8156.71 1.00 - transformation section : 8024.47 0.98 . AO=>MO integral transformation : 2795.08 0.34 . Fock-matrix generation : 2915.65 0.36 - CI optimization : 67.94 0.01 . construct Hdiag : 0.05 0.00 . construct Hsel : 60.23 0.01 . Davidson diagonalization : 4.83 0.00 .. sigma vector generation : 4.13 0.00 .. HCSCE : 0.03 0.00 .. page_in/page_out : 0.12 0.00 . density matrix generation : 1.51 0.00 - orbital optimization : 64.07 0.01 3) Output section : 4.82 0.00 - Create/update the file RELAX : 0.01 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 4.81 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 8162.27 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 16.00 6294.75 18.00 7081.59 15 JOBIPH 819.90 50.00 632.73 189.00 4459.98 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 723.66 224.00 5229.00 73.00 1704.09 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 68077.0017427472.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 68413.0017442713.01 301.00 13540.39 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Sun Dec 29 01:09:33 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link JOBIPH /work1/yannick/Fe72/molcas/Fe72.JobIph Making symbolic link JOBMIX /work1/yannick/Fe72/molcas/Fe72.JobMix Making symbolic link PT2ORB /work1/yannick/Fe72/molcas/Fe72.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe72/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe72/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe72/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe72/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe72/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe72/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe72/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe72/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe72/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe72/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe72/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe72/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe72/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe72/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe72/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe72/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe72/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe72/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe72/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe72/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe72/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe72/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe72/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe72/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe72/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe72/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe72/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe72/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe72/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe72/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe72/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe72/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe72/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe72/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe72/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe72/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe72/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe72/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe72/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe72/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe72/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe72/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Existing file returncode --- Start Module: caspt2 at Sun Dec 29 01:09:36 CET 2002 Input File: yannick.temp_interpret.3723 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Sun Dec 29 2002 at 01:09:36 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sun Dec 29 00:05:45 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.75589 4 H23 -2.45003 -4.24357 0.75589 5 O1 2.97462 0.00000 0.75589 6 O23 -1.48740 -2.57607 0.75589 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.75589 12 O23 -1.48740 2.57607 0.75589 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 376.238856 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Number of configuration state fnc. 216 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33546467 Approximate needs (provisional guess only): Needed for POLY3: 375460 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.9092 -4.4861 -3.3322 -3.3314 -2.9322 -2.9314 -1.5444 -1.5284 -0.9589 -0.9247 1 FE1 1s -0.0002 0.4295 -0.0007 -0.0001 0.0007 -0.0029 0.0314 0.0038 -0.0408 -0.0385 2 FE1 1s -0.0004 0.7554 -0.0010 -0.0001 0.0013 -0.0060 0.0670 0.0081 -0.0842 -0.0863 3 FE1 1s -0.0005 0.5156 -0.0018 -0.0003 0.0009 -0.0020 0.0417 0.0050 -0.0780 -0.0488 4 FE1 1s 0.0010 0.0326 0.0039 0.0003 -0.0010 0.0033 -0.0686 -0.0083 0.0441 -0.0406 5 FE1 1s -0.0013 -0.0147 0.0334 0.0071 0.0022 -0.0107 0.0247 0.0077 0.0406 -0.3146 6 FE1 1s 0.0004 0.0005 0.0034 0.0005 0.0001 -0.0020 0.0041 0.0010 0.0314 -0.0881 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1082 -0.0226 0.0011 -0.0087 -0.0005 -0.0005 8 FE1 2px 0.0000 0.0004 0.0001 -0.0005 -0.7158 -0.1494 0.0074 -0.0603 -0.0037 -0.0033 9 FE1 2px 0.0001 0.0001 0.0000 0.0002 -0.3888 -0.0805 0.0030 -0.0234 -0.0021 -0.0022 10 FE1 2px -0.0004 0.0001 0.0007 -0.0040 -0.0065 -0.0014 -0.0019 0.0175 0.0010 0.0058 11 FE1 2px -0.0006 0.0003 0.0002 -0.0003 -0.0005 -0.0004 0.0006 -0.0018 0.0006 0.0044 12 FE1 2pz 0.0000 -0.0005 -0.0006 -0.0001 0.0223 -0.1074 -0.0067 -0.0008 0.0088 0.0048 13 FE1 2pz -0.0002 -0.0033 -0.0037 -0.0006 0.1476 -0.7107 -0.0465 -0.0057 0.0621 0.0341 14 FE1 2pz 0.0001 -0.0015 -0.0027 -0.0004 0.0824 -0.3938 -0.0198 -0.0022 0.0308 0.0031 15 FE1 2pz -0.0019 -0.0087 -0.0066 -0.0003 0.0024 -0.0108 0.0071 0.0002 -0.0519 0.1890 16 FE1 2pz -0.0010 0.0018 -0.0082 -0.0013 -0.0004 0.0041 -0.0085 -0.0024 -0.0356 0.1818 17 FE1 3d0 0.0024 0.0193 0.0004 0.0002 0.0033 -0.0097 0.0104 0.0049 0.0068 -0.0360 18 FE1 3d0 0.0014 0.0134 0.0034 0.0005 0.0017 -0.0040 0.0048 0.0021 0.0126 -0.0257 19 FE1 3d0 0.0013 0.0045 -0.0048 -0.0012 0.0005 -0.0012 -0.0028 -0.0010 0.0245 -0.0844 20 FE1 3d1+ -0.0002 -0.0016 0.0000 -0.0001 -0.0002 0.0013 0.0020 -0.0206 -0.0022 0.0007 21 FE1 3d1+ -0.0001 -0.0010 0.0000 0.0005 0.0002 0.0010 0.0012 -0.0118 -0.0007 0.0001 22 FE1 3d1+ 0.0008 0.0001 -0.0006 0.0004 -0.0005 -0.0005 0.0000 0.0034 -0.0006 -0.0022 23 FE1 3d2+ 0.0000 -0.0002 0.0000 0.0000 0.0023 0.0005 -0.0023 0.0197 0.0015 0.0011 24 FE1 3d2+ -0.0002 0.0000 0.0001 -0.0001 0.0003 -0.0001 -0.0008 0.0103 -0.0004 0.0003 25 FE1 3d2+ 0.0010 -0.0003 -0.0001 -0.0038 -0.0005 0.0005 -0.0007 0.0046 0.0020 -0.0068 26 FE1 4f0 0.0000 -0.0001 -0.0002 0.0000 0.0010 -0.0026 -0.0014 -0.0002 0.0010 0.0015 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0038 0.0014 0.0000 0.0005 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0002 -0.0017 -0.0001 0.0000 29 FE1 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 -0.0017 -0.0002 0.0014 0.0018 30 FE2 1s 0.4368 0.0000 0.0022 0.0003 0.0002 -0.0008 0.0122 0.0015 -0.0542 0.0455 31 FE2 1s 0.7807 -0.0001 0.0038 0.0007 0.0002 -0.0009 0.0259 0.0032 -0.1175 0.0936 32 FE2 1s 0.5030 0.0007 0.0044 0.0004 0.0008 -0.0035 0.0216 0.0027 -0.1056 0.1072 33 FE2 1s 0.0065 -0.0051 -0.0020 0.0005 -0.0017 0.0066 -0.0698 -0.0086 0.2239 -0.1011 34 FE2 1s -0.0026 0.0056 -0.0371 -0.0070 -0.0019 0.0107 -0.0140 -0.0063 -0.1033 0.3426 35 FE2 1s 0.0005 -0.0001 -0.0033 -0.0008 -0.0001 0.0012 -0.0018 -0.0007 -0.0046 0.0568 36 FE2 2px 0.0000 0.0000 0.0176 -0.1115 0.0001 0.0000 0.0003 -0.0022 0.0000 -0.0004 37 FE2 2px 0.0000 0.0000 0.1172 -0.7414 0.0008 0.0002 0.0020 -0.0159 0.0000 -0.0030 38 FE2 2px 0.0000 0.0000 0.0596 -0.3765 0.0004 0.0001 0.0005 -0.0034 0.0002 -0.0015 39 FE2 2px -0.0001 -0.0002 0.0001 0.0029 -0.0002 -0.0002 -0.0036 0.0252 0.0006 0.0053 40 FE2 2px 0.0006 -0.0001 -0.0008 0.0009 0.0000 0.0001 0.0001 -0.0010 0.0005 0.0014 41 FE2 2pz -0.0003 0.0000 0.1114 0.0176 0.0002 -0.0010 0.0030 0.0004 -0.0019 -0.0090 42 FE2 2pz -0.0022 -0.0001 0.7405 0.1172 0.0015 -0.0070 0.0215 0.0026 -0.0136 -0.0647 43 FE2 2pz -0.0022 0.0001 0.3787 0.0599 0.0008 -0.0037 0.0065 0.0009 0.0165 -0.0536 44 FE2 2pz -0.0006 -0.0042 -0.0148 -0.0022 -0.0018 0.0074 -0.0390 -0.0059 -0.0531 0.3022 45 FE2 2pz -0.0001 0.0011 -0.0115 -0.0025 -0.0003 0.0017 -0.0051 -0.0018 -0.0839 0.2221 46 FE2 3d0 0.0002 0.0032 -0.0020 -0.0003 0.0003 -0.0007 -0.0035 -0.0001 0.0234 0.0123 47 FE2 3d0 0.0006 0.0009 -0.0029 -0.0006 -0.0009 0.0040 -0.0052 -0.0006 0.0166 0.0151 48 FE2 3d0 -0.0048 -0.0005 -0.0042 0.0025 0.0003 -0.0011 0.0008 0.0002 -0.0252 0.0691 49 FE2 3d1+ 0.0000 -0.0001 -0.0001 0.0011 0.0000 0.0000 -0.0015 0.0126 0.0032 -0.0022 50 FE2 3d1+ 0.0002 0.0000 -0.0004 0.0016 -0.0006 -0.0001 -0.0013 0.0122 0.0025 -0.0032 51 FE2 3d1+ 0.0005 -0.0002 -0.0007 0.0028 0.0001 0.0000 -0.0009 0.0051 0.0023 -0.0029 52 FE2 3d2+ 0.0000 0.0000 0.0002 -0.0008 0.0000 0.0000 -0.0007 0.0066 0.0010 -0.0016 53 FE2 3d2+ 0.0001 0.0000 -0.0001 -0.0001 -0.0002 -0.0001 -0.0006 0.0062 0.0004 -0.0013 54 FE2 3d2+ -0.0002 0.0001 0.0000 0.0010 0.0003 0.0001 -0.0009 0.0042 0.0059 -0.0088 55 FE2 4f0 0.0001 0.0001 -0.0002 0.0000 0.0000 0.0001 0.0002 0.0000 0.0005 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0005 0.0002 -0.0002 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0005 0.0003 -0.0005 58 FE2 4f3+ 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0003 59 H1 1s 0.0002 0.0006 0.0003 0.0000 0.0004 -0.0002 -0.0726 0.0845 -0.1186 -0.0674 60 H1 1s 0.0003 -0.0003 0.0007 0.0009 0.0015 -0.0010 -0.0049 0.0095 -0.0377 -0.0423 61 H23 1s 0.0002 0.0006 0.0006 0.0001 -0.0002 -0.0005 -0.1120 -0.1067 -0.2146 -0.1184 62 H23 1s 0.0011 -0.0011 0.0020 -0.0013 -0.0004 -0.0027 -0.0080 -0.0111 -0.0628 -0.0816 63 O1 1s -0.0001 -0.0012 0.0005 0.0003 0.0107 -0.0038 0.2923 -0.3282 -0.0058 -0.0214 64 O1 1s 0.0000 -0.0007 0.0043 -0.0010 -0.0072 -0.0007 -0.3461 0.3915 0.0195 0.0362 65 O1 2px 0.0001 -0.0008 -0.0004 0.0005 0.0088 -0.0035 -0.0143 0.0249 -0.2497 -0.1528 66 O1 2px -0.0006 0.0009 -0.0042 0.0003 0.0021 -0.0005 -0.0022 0.0052 -0.2040 -0.1265 67 O1 2px -0.0005 0.0030 -0.0002 -0.0001 0.0001 0.0012 -0.0190 0.0119 -0.0281 -0.0040 68 O1 2pz 0.0000 0.0034 -0.0008 0.0007 -0.0051 -0.0008 -0.0035 0.0048 -0.0330 0.0733 69 O1 2pz 0.0005 0.0034 -0.0028 0.0025 -0.0021 -0.0017 -0.0030 0.0000 -0.0288 0.0692 70 O1 2pz 0.0015 0.0020 -0.0045 0.0013 0.0003 0.0028 -0.0008 -0.0003 0.0329 -0.0548 71 O1 3d0 0.0000 0.0000 0.0004 -0.0004 -0.0001 -0.0008 0.0042 -0.0045 0.0058 0.0009 72 O1 3d1+ 0.0001 -0.0005 0.0010 -0.0007 0.0009 0.0002 0.0020 -0.0017 0.0003 -0.0023 73 O1 3d2+ 0.0001 0.0005 0.0005 -0.0002 -0.0004 0.0006 -0.0121 0.0134 -0.0068 -0.0028 74 O23 1s -0.0001 -0.0030 0.0010 0.0000 -0.0070 -0.0133 0.4547 0.4187 -0.0031 -0.0391 75 O23 1s 0.0003 -0.0001 0.0075 0.0029 0.0074 0.0024 -0.5368 -0.4980 0.0314 0.0566 76 O23 2px 0.0000 0.0011 0.0003 0.0002 0.0006 0.0053 0.0084 0.0179 0.2288 0.1393 77 O23 2px 0.0005 -0.0005 0.0041 -0.0003 -0.0014 0.0001 -0.0003 0.0035 0.1859 0.1136 78 O23 2px 0.0015 -0.0032 0.0010 -0.0038 0.0022 -0.0006 0.0135 0.0111 0.0284 -0.0086 79 O23 2py 0.0000 0.0027 0.0005 0.0007 0.0062 0.0100 0.0174 0.0227 0.3879 0.2340 80 O23 2py 0.0009 0.0000 0.0068 0.0021 0.0034 0.0006 0.0027 0.0043 0.3172 0.1953 81 O23 2py 0.0002 -0.0050 0.0015 0.0005 -0.0001 -0.0027 0.0284 0.0149 0.0352 0.0109 82 O23 2pz 0.0001 0.0070 -0.0012 -0.0009 0.0054 0.0014 -0.0051 -0.0051 -0.0656 0.1375 83 O23 2pz 0.0006 0.0073 -0.0041 -0.0040 0.0036 -0.0019 -0.0047 0.0005 -0.0597 0.1365 84 O23 2pz 0.0040 0.0042 -0.0092 -0.0058 -0.0020 0.0049 0.0006 -0.0022 0.0649 -0.1227 85 O23 3d2- 0.0001 0.0008 0.0007 0.0002 -0.0007 0.0010 -0.0166 -0.0146 -0.0102 -0.0038 86 O23 3d1- -0.0003 0.0009 -0.0013 -0.0011 0.0012 0.0002 -0.0026 -0.0020 -0.0009 0.0039 87 O23 3d0 0.0001 0.0000 0.0005 0.0006 0.0006 -0.0013 0.0067 0.0058 0.0105 0.0007 88 O23 3d1+ -0.0001 0.0005 -0.0008 -0.0002 -0.0003 -0.0001 -0.0018 -0.0014 -0.0007 0.0024 89 O23 3d2+ 0.0000 -0.0005 -0.0004 -0.0005 -0.0014 -0.0009 0.0095 0.0093 0.0065 0.0025 90 N12 1s 0.0000 0.0012 0.0000 -0.0001 -0.0008 -0.0014 -0.0031 -0.0004 0.0076 0.0138 91 N12 2px 0.0000 0.0006 0.0000 0.0000 0.0004 0.0011 0.0043 0.0017 -0.0160 -0.0312 92 N12 2px -0.0001 0.0004 -0.0011 0.0003 0.0022 0.0016 0.0053 -0.0101 -0.0131 -0.0301 93 N12 2py 0.0001 0.0012 0.0000 0.0000 0.0010 0.0019 0.0078 0.0002 -0.0280 -0.0545 94 N12 2py 0.0006 0.0009 -0.0020 -0.0012 0.0006 0.0018 0.0060 0.0037 -0.0203 -0.0486 95 N12 2pz 0.0001 0.0015 0.0000 0.0000 0.0010 0.0011 0.0076 0.0005 -0.0237 -0.0466 96 N12 2pz -0.0001 -0.0002 0.0015 -0.0001 0.0004 0.0043 0.0039 0.0002 -0.0235 -0.0421 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0001 -0.0017 -0.0004 0.0033 0.0061 98 N3 2px 0.0000 -0.0002 0.0000 0.0000 0.0013 -0.0006 -0.0028 -0.0007 0.0084 0.0155 99 N3 2px 0.0000 -0.0021 0.0011 -0.0003 -0.0003 0.0010 0.0002 -0.0018 0.0016 0.0086 100 N3 2pz 0.0001 0.0012 0.0000 0.0000 -0.0011 0.0001 0.0052 0.0017 -0.0157 -0.0294 101 N3 2pz 0.0001 -0.0004 0.0005 0.0004 -0.0031 0.0015 0.0059 0.0031 -0.0181 -0.0295 102 N45 1s 0.0016 0.0001 -0.0018 -0.0015 0.0000 0.0001 -0.0013 -0.0005 0.0459 -0.0820 103 N45 2px 0.0001 -0.0004 0.0011 0.0009 0.0000 0.0001 0.0020 0.0009 -0.1115 0.2030 104 N45 2px -0.0020 -0.0003 0.0023 0.0024 0.0003 -0.0001 0.0033 -0.0037 -0.0880 0.1599 105 N45 2py 0.0001 -0.0006 0.0019 0.0018 -0.0001 0.0002 0.0036 0.0009 -0.1924 0.3501 106 N45 2py -0.0031 -0.0002 0.0035 0.0029 0.0001 -0.0003 0.0041 0.0032 -0.1424 0.2635 107 N45 2pz 0.0001 0.0003 -0.0015 -0.0015 0.0000 -0.0001 -0.0033 -0.0008 0.1561 -0.2817 108 N45 2pz -0.0007 0.0016 -0.0031 -0.0005 0.0001 -0.0004 0.0037 -0.0012 0.1633 -0.3202 109 N6 1s 0.0007 0.0000 -0.0011 0.0010 0.0000 0.0000 -0.0007 0.0002 0.0244 -0.0445 110 N6 2px 0.0000 0.0003 -0.0015 0.0015 0.0000 -0.0001 -0.0022 0.0005 0.1184 -0.2193 111 N6 2px 0.0014 0.0002 -0.0021 0.0013 0.0001 0.0002 -0.0027 -0.0004 0.0936 -0.1769 112 N6 2pz 0.0000 0.0001 -0.0010 0.0010 0.0000 0.0000 -0.0017 0.0002 0.0829 -0.1524 113 N6 2pz -0.0001 0.0006 -0.0019 0.0021 0.0001 -0.0002 0.0010 0.0016 0.0855 -0.1681 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9059 -0.8654 -0.8163 -0.7807 -0.7660 -0.7116 -0.6751 -1.2615 -0.6848 -1.2761 1 FE1 1s -0.0029 -0.0020 -0.0379 -0.0015 -0.0005 0.0115 0.0050 0.0016 0.0314 0.0001 2 FE1 1s -0.0062 -0.0040 -0.0727 -0.0028 -0.0017 0.0107 0.0042 0.0031 0.0644 0.0000 3 FE1 1s -0.0049 -0.0041 -0.0981 -0.0044 0.0006 0.0691 0.0330 0.0103 0.0564 0.0008 4 FE1 1s -0.0034 0.0028 0.0921 0.0010 0.0184 0.0407 -0.0330 -0.0374 -0.2138 -0.0017 5 FE1 1s 0.0027 -0.0964 -0.0575 0.0260 -0.0180 0.0391 0.1151 -0.0112 0.1692 0.0068 6 FE1 1s -0.0002 -0.0055 0.0154 0.0036 -0.0067 0.0772 0.0637 -0.0029 -0.0182 0.0009 7 FE1 2px 0.0117 0.0026 -0.0011 0.0033 0.0101 0.0007 -0.0028 0.0000 -0.0010 0.0006 8 FE1 2px 0.0829 0.0183 -0.0076 0.0238 0.0720 0.0047 -0.0200 -0.0004 -0.0074 0.0041 9 FE1 2px 0.0380 0.0142 -0.0064 0.0075 0.0380 0.0153 -0.0393 -0.0003 -0.0022 0.0014 10 FE1 2px -0.0168 -0.0640 0.0118 -0.0527 -0.0303 0.0048 0.0022 0.0022 0.0028 -0.0026 11 FE1 2px -0.0137 0.0338 0.0237 0.0223 -0.1011 -0.0953 0.2240 0.0032 -0.0010 0.0040 12 FE1 2pz 0.0004 0.0000 -0.0048 -0.0004 0.0006 0.0081 0.0026 0.0002 -0.0006 0.0000 13 FE1 2pz 0.0027 0.0001 -0.0339 -0.0027 0.0041 0.0572 0.0182 0.0015 -0.0058 0.0002 14 FE1 2pz 0.0004 -0.0002 -0.0291 -0.0025 0.0045 0.0761 0.0254 -0.0019 -0.0072 0.0000 15 FE1 2pz 0.0082 -0.0016 0.0027 0.0038 -0.0218 -0.2955 -0.0669 0.0394 0.1528 0.0020 16 FE1 2pz 0.0030 0.0202 0.0579 -0.0054 0.0094 -0.2610 -0.1603 0.0153 0.0232 -0.0019 17 FE1 3d0 -0.0228 -0.0076 -0.1167 -0.0018 -0.0130 -0.1032 -0.0498 -0.0559 -0.7981 -0.0017 18 FE1 3d0 -0.0087 -0.0045 -0.0460 0.0002 -0.0059 -0.0260 -0.0105 -0.0315 -0.3386 -0.0007 19 FE1 3d0 -0.0054 0.0141 0.0166 -0.0169 0.0392 0.1025 -0.0683 -0.0137 -0.1133 -0.0033 20 FE1 3d1+ 0.0668 0.0104 0.0063 0.0058 0.0005 -0.0147 0.0482 0.0070 0.0707 0.0135 21 FE1 3d1+ 0.0323 0.0091 0.0047 0.0052 -0.0110 -0.0201 0.0510 0.0027 0.0299 0.0068 22 FE1 3d1+ -0.0094 0.0643 -0.0110 0.0647 -0.0925 -0.0672 0.2410 -0.0017 -0.0061 0.0006 23 FE1 3d2+ -0.0439 -0.0055 0.0022 -0.0833 0.0105 0.0041 -0.0177 0.0003 -0.0083 0.0070 24 FE1 3d2+ -0.0183 -0.0080 0.0003 -0.0553 0.0227 0.0088 -0.0286 0.0003 -0.0041 0.0024 25 FE1 3d2+ -0.0362 0.0603 -0.0253 0.0009 0.0053 0.0617 -0.0862 -0.0012 0.0101 -0.0021 26 FE1 4f0 0.0001 0.0001 0.0017 0.0002 -0.0001 0.0016 0.0015 -0.0005 0.0013 0.0000 27 FE1 4f1+ -0.0015 0.0000 -0.0003 0.0014 0.0013 0.0001 0.0003 0.0000 0.0000 0.0001 28 FE1 4f2+ 0.0029 0.0003 0.0001 0.0026 -0.0006 0.0001 -0.0015 0.0000 -0.0001 -0.0001 29 FE1 4f3+ 0.0001 0.0001 0.0021 0.0000 0.0002 0.0026 0.0010 -0.0004 -0.0009 0.0000 30 FE2 1s -0.0011 0.0028 0.0156 0.0005 0.0016 0.0120 0.0045 0.0022 -0.0004 0.0002 31 FE2 1s -0.0023 0.0051 0.0382 0.0012 0.0038 0.0253 0.0100 0.0072 0.0006 0.0005 32 FE2 1s -0.0029 0.0096 0.0186 0.0003 0.0030 0.0313 0.0099 -0.0047 -0.0141 -0.0003 33 FE2 1s 0.0127 -0.0457 -0.1890 0.0058 -0.0373 -0.2235 -0.0182 0.0184 0.1155 0.0033 34 FE2 1s -0.0047 0.1063 0.0695 -0.0298 0.0224 -0.0733 -0.1459 0.0205 -0.1282 -0.0084 35 FE2 1s 0.0005 0.0067 0.0093 -0.0006 0.0024 -0.0843 -0.0601 0.0017 0.0165 -0.0009 36 FE2 2px 0.0022 0.0094 0.0001 -0.0060 -0.0049 0.0006 -0.0010 0.0000 -0.0002 0.0007 37 FE2 2px 0.0160 0.0679 0.0007 -0.0431 -0.0354 0.0043 -0.0075 0.0001 -0.0013 0.0051 38 FE2 2px -0.0011 0.0465 -0.0002 -0.0093 -0.0107 0.0032 -0.0064 0.0002 -0.0005 -0.0007 39 FE2 2px -0.0286 -0.1060 -0.0079 0.1248 0.0709 -0.0341 0.0725 -0.0031 0.0031 -0.0074 40 FE2 2px 0.0204 -0.2040 0.0024 -0.0139 0.0576 0.0124 -0.0355 0.0011 -0.0008 -0.0046 41 FE2 2pz -0.0001 -0.0001 0.0089 0.0002 0.0005 0.0028 0.0009 0.0013 0.0020 0.0001 42 FE2 2pz -0.0007 -0.0004 0.0643 0.0016 0.0040 0.0205 0.0066 0.0094 0.0145 0.0004 43 FE2 2pz 0.0001 -0.0021 0.0357 0.0013 0.0018 0.0127 0.0054 -0.0050 -0.0014 0.0000 44 FE2 2pz 0.0036 0.0199 -0.2061 -0.0090 -0.0238 -0.1757 -0.0366 0.0285 0.0481 -0.0004 45 FE2 2pz -0.0021 0.0283 -0.0412 -0.0038 -0.0025 -0.0496 -0.0542 0.0003 -0.0189 -0.0022 46 FE2 3d0 0.0000 0.0007 0.0102 -0.0010 0.0027 0.0235 0.0080 0.9087 -0.0206 0.0248 47 FE2 3d0 0.0006 0.0015 0.0045 -0.0001 0.0002 -0.0065 -0.0037 0.2136 -0.0233 0.0059 48 FE2 3d0 0.0069 -0.0166 0.0284 -0.0062 -0.0017 -0.0751 0.0200 0.0001 -0.0148 0.0010 49 FE2 3d1+ -0.0616 0.0954 -0.0046 0.0799 0.0316 -0.0034 0.0060 -0.0125 0.0002 0.4820 50 FE2 3d1+ -0.0399 0.0937 -0.0024 0.0515 0.0107 -0.0020 0.0040 -0.0024 0.0001 0.1086 51 FE2 3d1+ -0.0446 0.2019 -0.0178 0.0684 -0.0499 -0.0202 0.0751 -0.0006 0.0031 -0.0136 52 FE2 3d2+ -0.0224 0.0677 -0.0024 0.0233 0.0532 -0.0139 0.0333 0.0214 -0.0001 -0.7732 53 FE2 3d2+ -0.0145 0.0653 -0.0027 0.0115 0.0299 -0.0102 0.0268 0.0052 -0.0004 -0.1722 54 FE2 3d2+ -0.0127 0.0206 0.0113 -0.0019 0.0840 0.0160 -0.0894 -0.0012 -0.0006 0.0159 55 FE2 4f0 -0.0001 0.0009 0.0009 0.0001 0.0000 0.0007 0.0002 -0.0011 -0.0020 -0.0001 56 FE2 4f1+ -0.0011 -0.0012 0.0002 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0005 57 FE2 4f2+ -0.0004 -0.0010 0.0002 0.0001 0.0016 -0.0003 0.0009 0.0000 0.0000 0.0008 58 FE2 4f3+ 0.0000 0.0001 -0.0010 0.0000 -0.0001 -0.0005 -0.0002 0.0001 0.0005 0.0000 59 H1 1s 0.1794 0.0262 -0.0008 0.0167 -0.0228 -0.0105 -0.0250 0.0075 -0.0183 0.0035 60 H1 1s 0.0830 -0.0467 0.0245 0.0199 -0.0312 -0.0249 0.0578 0.0048 -0.0156 0.0009 61 H23 1s -0.1979 -0.0311 0.0132 -0.0150 0.0181 -0.0463 0.0080 0.0161 -0.0157 -0.0026 62 H23 1s -0.0904 0.0517 0.0320 -0.0201 0.0368 0.0137 -0.0846 0.0067 -0.0057 -0.0011 63 O1 1s 0.0575 -0.0034 0.0007 0.0237 -0.0121 -0.0208 -0.0048 0.0053 -0.0039 0.0020 64 O1 1s -0.0940 -0.0325 0.0001 -0.0409 0.0260 0.0457 0.0796 -0.0110 0.0231 0.0012 65 O1 2px 0.3867 0.0475 0.0005 0.0409 -0.0449 -0.0299 -0.0427 0.0176 -0.0195 0.0073 66 O1 2px 0.3165 0.0576 -0.0065 0.0196 -0.0303 -0.0172 -0.0624 0.0174 -0.0363 0.0066 67 O1 2px 0.0560 0.0807 -0.0245 -0.0158 0.0274 0.0241 -0.1090 -0.0031 -0.0307 0.0007 68 O1 2pz -0.0142 -0.0307 0.2757 -0.3253 -0.2793 0.1901 -0.0448 -0.0180 -0.0867 -0.0091 69 O1 2pz -0.0125 0.0116 0.1976 -0.2659 -0.2399 0.1984 -0.0423 -0.0170 -0.0929 -0.0094 70 O1 2pz 0.0051 -0.1102 0.0587 -0.0846 0.0579 0.1635 -0.1400 -0.0082 -0.0878 -0.0016 71 O1 3d0 -0.0082 -0.0023 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2pz 0.0177 0.0093 0.3462 0.2776 0.2900 0.2633 0.1931 -0.0344 -0.2016 0.0103 84 O23 2pz -0.0142 0.1788 0.0806 0.0637 -0.0224 0.2275 0.1952 -0.0123 -0.1834 -0.0045 85 O23 3d2- -0.0105 -0.0018 0.0001 -0.0009 0.0025 -0.0001 0.0020 0.0003 -0.0036 0.0002 86 O23 3d1- 0.0010 -0.0026 0.0016 0.0011 0.0007 0.0027 0.0014 0.0010 0.0062 0.0003 87 O23 3d0 0.0090 0.0021 -0.0022 -0.0006 -0.0030 0.0023 0.0000 -0.0015 0.0041 0.0003 88 O23 3d1+ 0.0008 0.0011 0.0011 -0.0012 0.0024 0.0030 -0.0005 0.0005 0.0034 -0.0003 89 O23 3d2+ 0.0036 0.0008 -0.0002 -0.0005 0.0004 0.0001 -0.0008 -0.0003 0.0019 0.0002 90 N12 1s 0.0026 0.0006 0.0515 0.0134 -0.0346 -0.1218 0.0264 0.0031 0.0109 0.0012 91 N12 2px -0.0070 -0.0004 -0.1206 -0.0406 0.0800 0.2877 -0.0705 -0.0073 -0.0181 -0.0025 92 N12 2px 0.0084 0.0045 -0.1177 -0.0394 0.1394 0.3115 -0.1725 -0.0073 -0.0359 -0.0043 93 N12 2py -0.0094 0.0012 -0.2107 -0.0519 0.1505 0.5009 -0.1269 -0.0128 -0.0338 -0.0049 94 N12 2py -0.0159 0.0025 -0.1999 -0.0664 0.1511 0.4828 -0.1593 -0.0137 -0.0565 -0.0065 95 N12 2pz -0.0075 0.0013 -0.1755 -0.0481 0.1249 0.3989 -0.1041 -0.0113 -0.0443 -0.0033 96 N12 2pz -0.0045 -0.0081 -0.1876 -0.0520 0.1282 0.5045 -0.0988 -0.0148 -0.0357 -0.0035 97 N3 1s -0.0002 0.0018 0.0198 -0.0102 0.0317 -0.0224 -0.0898 0.0016 0.0076 -0.0015 98 N3 2px -0.0008 0.0061 0.0530 -0.0251 0.0831 -0.0581 -0.2404 0.0035 0.0081 -0.0040 99 N3 2px 0.0007 0.0026 0.0279 -0.0322 0.1026 -0.0016 -0.2626 0.0033 0.0245 -0.0053 100 N3 2pz 0.0011 -0.0127 -0.0996 0.0539 -0.1712 0.1030 0.4804 -0.0086 -0.0379 0.0074 101 N3 2pz -0.0011 -0.0057 -0.1155 0.0679 -0.2021 0.1328 0.6186 -0.0110 -0.0422 0.0095 102 N45 1s 0.0118 -0.0779 0.0400 -0.0030 0.0119 0.0098 0.0060 -0.0014 -0.0052 0.0004 103 N45 2px -0.0288 0.1926 -0.0996 0.0085 -0.0249 -0.0272 -0.0135 0.0023 0.0122 -0.0047 104 N45 2px -0.0439 0.3449 -0.0840 0.0114 -0.0910 -0.0346 0.0173 0.0024 0.0107 -0.0004 105 N45 2py -0.0517 0.3481 -0.1720 0.0084 -0.0547 -0.0443 -0.0297 0.0037 0.0213 0.0027 106 N45 2py -0.0406 0.2736 -0.1171 0.0054 -0.0109 -0.0493 -0.0466 0.0048 0.0159 0.0028 107 N45 2pz 0.0420 -0.2870 0.1332 -0.0052 0.0421 0.0322 0.0210 -0.0094 -0.0119 0.0018 108 N45 2pz 0.0492 -0.2998 0.2130 -0.0304 0.0619 0.0487 0.0244 0.0028 -0.0512 0.0009 109 N6 1s -0.0108 0.0757 0.0172 0.0039 -0.0087 0.0066 -0.0002 -0.0008 -0.0022 -0.0005 110 N6 2px -0.0543 0.3823 0.0854 0.0159 -0.0429 0.0357 -0.0045 -0.0026 -0.0108 -0.0003 111 N6 2px -0.0586 0.4297 0.0603 0.0132 -0.0434 0.0427 -0.0157 -0.0046 -0.0087 0.0005 112 N6 2pz -0.0383 0.2746 0.0562 0.0078 -0.0309 0.0224 -0.0040 -0.0049 -0.0047 -0.0023 113 N6 2pz -0.0417 0.2858 0.0867 0.0237 -0.0391 0.0221 0.0208 0.0000 -0.0201 -0.0014 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8328 -1.2056 -0.7841 -0.2207 -0.1840 -0.1788 -0.1371 -0.1231 -0.1184 -0.0993 1 FE1 1s -0.0003 -0.0001 0.0002 0.0044 0.0051 -0.0138 0.0040 0.0009 -0.0077 0.0013 2 FE1 1s -0.0005 -0.0001 0.0012 0.0165 0.0106 -0.0278 0.0129 0.0022 -0.0207 0.0028 3 FE1 1s -0.0007 -0.0003 -0.0023 -0.0190 0.0128 -0.0384 -0.0082 0.0013 -0.0001 0.0033 4 FE1 1s 0.0026 0.0032 0.0160 -0.0347 -0.1534 0.4077 -0.0236 -0.1001 0.3150 -0.0431 5 FE1 1s -0.0030 -0.0294 -0.0297 -2.1164 0.5651 -1.7080 -0.0111 -0.0193 1.3879 -0.6614 6 FE1 1s -0.0008 0.0002 -0.0063 -0.0850 -0.0408 0.1667 -1.8407 -0.3790 0.7843 -0.4187 7 FE1 2px -0.0009 0.0002 -0.0046 0.0000 0.0015 0.0006 0.0001 -0.0014 0.0001 0.0020 8 FE1 2px -0.0066 0.0014 -0.0339 0.0003 0.0106 0.0045 0.0004 -0.0105 0.0009 0.0145 9 FE1 2px -0.0014 0.0006 -0.0013 0.0006 -0.0092 -0.0002 -0.0016 0.0067 0.0052 0.0122 10 FE1 2px 0.0195 -0.0442 0.0460 -0.0051 0.3049 0.0640 0.0213 -0.3106 -0.1271 -0.3021 11 FE1 2px 0.0036 0.0094 -0.0548 -0.0319 0.3822 0.0721 -0.3207 2.0111 0.0773 -1.0387 12 FE1 2pz -0.0002 0.0000 0.0006 -0.0006 -0.0002 0.0005 0.0019 -0.0001 0.0013 -0.0006 13 FE1 2pz -0.0018 -0.0002 0.0047 -0.0045 -0.0012 0.0035 0.0138 -0.0005 0.0092 -0.0044 14 FE1 2pz -0.0005 0.0001 0.0016 0.0000 -0.0040 0.0130 -0.0095 -0.0029 0.0012 -0.0015 15 FE1 2pz 0.0088 -0.0058 -0.0289 -0.0965 0.0610 -0.1530 0.1143 0.0655 -0.0066 -0.0243 16 FE1 2pz 0.0046 0.0023 0.0075 0.5264 -0.0977 0.3264 -0.7307 -0.0280 -0.5762 0.3910 17 FE1 3d0 -0.0371 -0.0011 0.0701 -0.0020 0.0048 -0.0205 0.0362 0.0050 -0.0110 -0.0005 18 FE1 3d0 -0.0133 -0.0004 0.0225 0.0089 -0.0026 -0.0041 0.0149 0.0024 -0.0048 0.0035 19 FE1 3d0 -0.0040 0.0047 0.0357 0.1747 -0.0563 0.1689 0.0958 -0.0161 -0.0301 -0.0078 20 FE1 3d1+ -0.5030 -0.0216 0.7159 -0.0008 -0.0029 -0.0024 -0.0066 -0.0069 -0.0034 -0.0036 21 FE1 3d1+ -0.1696 -0.0045 0.2331 0.0004 -0.0234 -0.0074 -0.0062 0.0226 0.0028 0.0084 22 FE1 3d1+ -0.0060 0.0400 -0.1162 -0.0077 -0.0596 0.0266 0.0674 -0.2686 0.0689 0.2052 23 FE1 3d2+ -0.7134 -0.0273 -0.5242 -0.0001 0.0206 0.0072 0.0047 -0.0047 -0.0004 -0.0032 24 FE1 3d2+ -0.2219 -0.0150 -0.1573 -0.0010 0.0163 -0.0030 0.0009 -0.0177 -0.0136 -0.0126 25 FE1 3d2+ -0.0017 0.0275 0.0775 0.0040 0.1159 0.1205 0.0051 0.1401 0.1345 0.0910 26 FE1 4f0 0.0001 0.0000 -0.0003 0.0002 0.0003 -0.0006 0.0000 0.0001 -0.0013 0.0002 27 FE1 4f1+ 0.0005 0.0004 -0.0008 0.0000 0.0003 0.0001 0.0001 0.0002 0.0001 -0.0001 28 FE1 4f2+ 0.0000 -0.0001 -0.0003 0.0000 0.0001 0.0001 -0.0001 -0.0002 -0.0001 -0.0001 29 FE1 4f3+ -0.0001 0.0000 0.0000 -0.0002 0.0001 -0.0001 0.0003 0.0000 0.0001 0.0000 30 FE2 1s 0.0000 0.0005 0.0000 0.0253 0.0158 -0.0382 -0.0143 0.0105 -0.0774 0.0039 31 FE2 1s 0.0000 0.0007 -0.0003 0.0635 0.0362 -0.0875 -0.0313 0.0244 -0.1783 0.0105 32 FE2 1s -0.0005 0.0022 0.0014 0.0322 0.0340 -0.0809 -0.0374 0.0217 -0.1691 0.0014 33 FE2 1s 0.0045 -0.0151 -0.0253 -0.3398 -0.1627 0.3780 0.1736 -0.1434 1.0579 -0.0165 34 FE2 1s 0.0018 0.0290 0.0340 1.6516 -0.3332 1.1303 -0.4826 -0.1171 -0.1584 0.3337 35 FE2 1s 0.0005 0.0018 0.0043 -0.2865 -0.2287 0.6093 1.7165 0.5014 -2.0900 0.6353 36 FE2 2px 0.0010 0.0004 -0.0001 -0.0003 0.0062 0.0016 -0.0004 0.0001 0.0000 0.0011 37 FE2 2px 0.0074 0.0032 -0.0011 -0.0020 0.0455 0.0118 -0.0027 0.0006 -0.0001 0.0079 38 FE2 2px 0.0015 0.0109 0.0011 -0.0016 0.0060 -0.0011 -0.0036 0.0111 -0.0002 0.0004 39 FE2 2px -0.0310 0.0137 -0.0311 0.0334 -0.1031 0.0278 0.0761 -0.2174 -0.0064 -0.0652 40 FE2 2px 0.0027 -0.0502 0.0090 -0.0375 -1.4970 -0.5990 0.0408 -0.6690 0.0648 1.4804 41 FE2 2pz 0.0001 0.0000 -0.0002 -0.0025 0.0009 -0.0029 -0.0008 -0.0002 0.0001 0.0010 42 FE2 2pz 0.0005 0.0000 -0.0011 -0.0183 0.0069 -0.0216 -0.0056 -0.0012 0.0010 0.0072 43 FE2 2pz -0.0001 -0.0002 -0.0004 0.0317 0.0017 -0.0097 0.0071 0.0053 -0.0341 0.0077 44 FE2 2pz 0.0047 0.0027 -0.0113 -0.3103 0.0648 -0.0643 -0.1712 -0.0177 0.0996 -0.1209 45 FE2 2pz -0.0008 0.0078 0.0084 1.5888 -0.4841 1.2856 0.5241 0.1270 -0.6444 0.4299 46 FE2 3d0 0.0037 0.0013 -0.0040 0.0129 -0.0160 0.0378 0.0280 -0.0003 0.0203 -0.0041 47 FE2 3d0 0.0003 0.0010 0.0001 -0.0066 -0.0073 0.0106 0.0207 -0.0047 0.0283 0.0008 48 FE2 3d0 0.0077 -0.0171 -0.0142 -0.1266 0.1509 -0.2591 -0.2435 0.1120 -0.3228 -0.0518 49 FE2 3d1+ 0.0331 -0.7729 -0.0049 0.0016 -0.0192 -0.0066 0.0028 -0.0251 -0.0071 -0.0131 50 FE2 3d1+ 0.0003 -0.1505 -0.0008 -0.0011 0.0135 0.0020 -0.0010 -0.0032 -0.0049 -0.0303 51 FE2 3d1+ -0.0195 0.1062 -0.0423 -0.0203 -0.2919 -0.0988 0.0222 -0.1193 0.0539 0.2900 52 FE2 3d2+ 0.0093 -0.4820 0.0017 0.0004 0.0194 0.0087 -0.0005 0.0155 0.0113 0.0628 53 FE2 3d2+ 0.0006 -0.0920 -0.0026 -0.0037 0.0135 0.0017 -0.0017 0.0066 0.0014 -0.0064 54 FE2 3d2+ -0.0082 0.0290 0.0435 0.0254 -0.1910 -0.0631 0.0092 -0.0945 -0.0268 0.1229 55 FE2 4f0 -0.0001 0.0002 0.0001 0.0002 -0.0005 0.0007 0.0006 -0.0002 0.0000 -0.0006 56 FE2 4f1+ 0.0002 0.0008 0.0000 0.0001 0.0002 0.0000 0.0000 -0.0004 -0.0005 -0.0013 57 FE2 4f2+ 0.0000 0.0007 0.0001 0.0000 0.0007 0.0004 0.0001 0.0007 0.0001 0.0011 58 FE2 4f3+ 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0005 -0.0004 -0.0002 0.0000 -0.0002 59 H1 1s 0.0042 -0.0130 -0.0370 -0.0074 -0.0073 0.0215 0.0045 0.0069 0.0295 -0.0147 60 H1 1s 0.0028 -0.0213 -0.0654 0.0486 -0.0441 -0.0643 0.0023 0.0483 -0.0682 0.1622 61 H23 1s -0.0048 0.0130 0.0382 -0.0170 -0.0149 0.0367 0.0067 -0.0157 0.0527 -0.0014 62 H23 1s -0.0044 0.0255 0.0717 0.1244 0.0539 -0.0061 0.0598 -0.0299 -0.1509 -0.0843 63 O1 1s -0.0063 -0.0240 -0.0579 -0.0151 -0.0465 0.0433 0.0042 0.0238 0.0464 -0.0293 64 O1 1s 0.0170 0.0336 0.1174 0.0449 0.1515 -0.1094 -0.0041 -0.1160 -0.1553 0.0767 65 O1 2px 0.0010 -0.0377 -0.0624 0.0056 0.0315 -0.0043 0.0178 -0.0575 0.0187 0.0440 66 O1 2px 0.0023 -0.0430 -0.0849 -0.0018 0.0742 0.0059 0.0101 -0.1273 0.0028 0.0191 67 O1 2px 0.0016 -0.0015 -0.0101 -0.1234 0.1906 0.2773 -0.0043 -0.3247 0.1768 -0.6424 68 O1 2pz 0.0465 -0.0873 0.0449 -0.0289 -0.0774 0.0293 0.0495 -0.0323 0.0721 -0.0079 69 O1 2pz 0.0465 -0.0715 0.0619 -0.0583 -0.1300 0.0407 0.0411 -0.0125 0.1305 -0.0097 70 O1 2pz 0.0074 -0.0352 0.0813 0.2817 -0.4263 0.0240 0.1823 -0.2662 -0.0662 0.4284 71 O1 3d0 -0.0027 0.0010 0.0043 0.0002 -0.0031 0.0002 -0.0011 0.0014 0.0002 -0.0023 72 O1 3d1+ 0.0023 0.0002 0.0071 0.0006 0.0017 0.0023 0.0009 -0.0010 0.0021 -0.0017 73 O1 3d2+ 0.0003 0.0003 -0.0088 0.0001 0.0028 -0.0014 0.0004 -0.0021 0.0006 0.0015 74 O23 1s 0.0069 0.0235 0.0577 -0.0302 -0.0127 0.1120 0.0123 -0.0390 0.0862 0.0056 75 O23 1s -0.0201 -0.0337 -0.1204 0.0885 0.0123 -0.3188 -0.0568 0.1587 -0.2726 0.0066 76 O23 2px -0.1088 -0.0143 -0.0484 -0.0039 0.0593 0.0233 -0.0047 -0.1026 -0.0542 -0.0482 77 O23 2px -0.1179 -0.0197 -0.0464 0.0001 0.0491 0.0093 -0.0019 -0.0766 -0.0667 -0.0784 78 O23 2px -0.0381 0.0483 0.0769 0.2223 0.4203 0.2079 0.2804 -0.4596 -0.1202 0.0496 79 O23 2py 0.0640 -0.0355 -0.0461 -0.0068 -0.0121 0.0344 -0.0114 0.0014 -0.0185 0.0680 80 O23 2py 0.0700 -0.0372 -0.0819 0.0090 0.0281 0.0522 0.0319 -0.0825 -0.0339 0.0663 81 O23 2py 0.0193 -0.0186 -0.0619 0.2497 0.1020 -0.2979 0.1738 0.0100 -0.5846 -0.4534 82 O23 2pz -0.0556 0.0881 -0.0291 -0.0594 0.0124 0.1199 0.0933 0.0122 0.1623 -0.0179 83 O23 2pz -0.0590 0.0722 -0.0435 -0.1159 0.0294 0.1818 0.0895 -0.0287 0.2620 -0.0274 84 O23 2pz -0.0200 0.0639 -0.0331 0.4748 0.3036 0.4257 0.2560 0.1890 -0.1008 -0.3712 85 O23 3d2- 0.0031 -0.0001 0.0084 -0.0002 -0.0014 -0.0052 -0.0005 0.0028 0.0009 -0.0016 86 O23 3d1- 0.0005 0.0000 0.0038 -0.0011 0.0029 -0.0028 -0.0018 0.0003 -0.0051 0.0018 87 O23 3d0 0.0030 -0.0011 -0.0049 0.0004 0.0017 0.0035 -0.0014 -0.0020 0.0012 0.0028 88 O23 3d1+ 0.0043 0.0007 0.0052 -0.0008 0.0024 -0.0013 -0.0011 0.0003 -0.0033 -0.0052 89 O23 3d2+ 0.0062 0.0005 -0.0028 0.0001 -0.0021 0.0020 0.0000 0.0011 -0.0006 -0.0010 90 N12 1s 0.0009 0.0013 -0.0114 0.0065 0.0094 -0.0140 0.0225 -0.0022 -0.0058 0.0030 91 N12 2px -0.0082 -0.0045 0.0388 -0.0079 -0.0172 0.0116 0.0072 0.0344 0.0201 -0.0367 92 N12 2px 0.0002 -0.0091 0.0773 0.0022 0.0024 -0.0034 0.0710 -0.0843 -0.0117 -0.1225 93 N12 2py 0.0024 -0.0033 0.0597 -0.0137 -0.0141 0.0266 0.0241 -0.0356 0.0316 0.0154 94 N12 2py -0.0054 -0.0020 0.1121 0.0072 -0.0193 0.0520 0.1435 -0.1353 0.0976 0.0831 95 N12 2pz -0.0053 -0.0034 0.0497 -0.0075 -0.0090 0.0169 -0.0357 -0.0221 0.0063 0.0068 96 N12 2pz -0.0022 -0.0090 0.0906 -0.0097 -0.0169 0.0135 0.0568 -0.0984 0.0238 0.0081 97 N3 1s -0.0001 -0.0014 0.0121 0.0031 -0.0013 -0.0100 0.0063 0.0069 -0.0035 -0.0040 98 N3 2px 0.0035 -0.0028 0.0289 0.0046 -0.0021 -0.0110 -0.0253 0.0017 -0.0112 0.0079 99 N3 2px 0.0010 -0.0052 0.0776 -0.0098 0.0057 -0.0008 -0.0719 -0.1587 -0.0382 0.0643 100 N3 2pz -0.0004 0.0061 -0.0809 -0.0087 0.0024 0.0240 0.0115 0.0128 0.0226 -0.0035 101 N3 2pz -0.0033 0.0131 -0.1478 -0.0217 0.0119 0.0302 0.0598 0.0983 0.0671 -0.0216 102 N45 1s 0.0018 -0.0165 0.0007 0.0546 0.0267 -0.0118 -0.0014 0.0110 -0.0658 0.0041 103 N45 2px -0.0054 0.0479 -0.0024 -0.0252 -0.1624 0.0069 0.0335 -0.0857 0.0448 -0.2138 104 N45 2px -0.0064 0.1004 -0.0241 0.0202 -0.2496 0.0320 0.0936 -0.2004 -0.0101 -0.6806 105 N45 2py -0.0073 0.0840 -0.0017 -0.0464 0.0094 0.1231 0.0419 0.0711 0.1872 0.1314 106 N45 2py -0.0085 0.0809 0.0095 0.0486 0.0834 0.2504 0.1086 0.2311 0.2766 0.4418 107 N45 2pz 0.0053 -0.0695 0.0012 0.1347 -0.0019 0.0445 0.0758 0.0816 -0.1594 0.1008 108 N45 2pz 0.0137 -0.1003 0.0074 0.1172 0.1051 -0.1237 0.0227 0.2685 -0.5689 0.1864 109 N6 1s -0.0020 0.0173 -0.0004 0.0280 -0.0154 -0.0143 0.0001 0.0048 -0.0325 0.0013 110 N6 2px -0.0100 0.0983 -0.0009 0.0287 -0.0031 -0.0643 -0.0279 0.0449 -0.0871 0.0304 111 N6 2px -0.0142 0.1366 0.0034 -0.0004 0.0657 -0.0792 -0.0639 0.0903 -0.1218 0.0588 112 N6 2pz -0.0057 0.0702 -0.0002 0.0681 -0.0197 0.0217 0.0464 -0.0280 -0.0942 -0.1090 113 N6 2pz -0.0088 0.0925 -0.0099 0.0613 0.0153 -0.0339 0.0488 -0.0727 -0.2866 -0.2979 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0958 -0.0664 -0.0644 -0.0570 -0.0531 -0.0266 -0.0011 0.0064 0.0261 0.0463 1 FE1 1s -0.0042 0.0066 -0.0036 0.0087 -0.0110 0.0076 -0.0009 -0.0059 0.0194 -0.0120 2 FE1 1s -0.0123 0.0159 -0.0060 0.0181 -0.0224 0.0100 -0.0078 -0.0048 0.0337 0.0045 3 FE1 1s 0.0028 0.0073 -0.0162 0.0235 -0.0313 0.0438 0.0239 -0.0479 0.0808 -0.1507 4 FE1 1s 0.5139 0.0104 0.2142 -0.3198 0.2412 -0.6828 -0.6600 0.7093 -0.2535 2.9980 5 FE1 1s -1.1091 4.8086 -1.3569 -0.4083 1.3493 -4.2668 -0.4035 1.6452 -4.1095 -5.0089 6 FE1 1s -2.7911 2.8288 -0.7399 0.9941 -0.3854 -0.6822 -0.0986 0.4575 -1.8006 -0.4860 7 FE1 2px 0.0004 -0.0003 -0.0005 0.0021 0.0022 0.0001 0.0003 -0.0011 -0.0011 0.0003 8 FE1 2px 0.0032 -0.0020 -0.0038 0.0155 0.0157 0.0004 0.0021 -0.0079 -0.0077 0.0019 9 FE1 2px 0.0049 -0.0054 -0.0103 0.0112 0.0062 0.0023 -0.0149 0.0026 -0.0077 -0.0018 10 FE1 2px -0.0165 0.1283 0.2751 -0.4384 -0.3014 0.0290 0.4321 0.1058 -0.0485 0.0139 11 FE1 2px 0.1056 -0.1038 -0.0716 1.1111 0.9821 -0.1883 0.6107 -0.6422 0.2555 0.4307 12 FE1 2pz -0.0025 -0.0004 0.0002 -0.0014 -0.0001 -0.0062 -0.0012 -0.0018 0.0059 0.0050 13 FE1 2pz -0.0182 -0.0032 0.0013 -0.0099 -0.0007 -0.0445 -0.0083 -0.0129 0.0431 0.0368 14 FE1 2pz 0.0092 0.0022 0.0056 -0.0229 0.0195 -0.0472 -0.0102 0.0044 -0.0047 -0.0454 15 FE1 2pz -0.3470 -0.1763 -0.0957 0.0725 -0.0475 0.7879 0.3880 -0.4719 0.3244 0.1095 16 FE1 2pz 2.7028 -1.8983 0.5527 -0.5715 -0.0963 1.3643 0.0938 -0.6698 3.4306 2.2525 17 FE1 3d0 -0.0302 0.0322 -0.0095 0.0200 -0.0138 0.0778 -0.0135 0.0038 0.1033 0.0083 18 FE1 3d0 0.0212 0.0288 -0.0109 0.0258 -0.0294 -0.0052 -0.0217 0.0208 0.0666 0.0104 19 FE1 3d0 -0.3761 -0.2621 0.1791 -0.1039 0.2153 0.0994 -0.0865 0.2099 -0.9702 -0.4884 20 FE1 3d1+ 0.0078 0.0013 -0.0109 -0.0421 -0.0229 0.0064 0.0468 0.0285 -0.0234 0.0032 21 FE1 3d1+ 0.0035 -0.0050 -0.0201 -0.0033 0.0044 0.0016 0.0207 0.0193 -0.0120 0.0010 22 FE1 3d1+ 0.0056 0.0027 0.2038 0.1149 -0.0601 0.0202 -0.1204 0.4273 0.0576 -0.0475 23 FE1 3d2+ -0.0061 -0.0041 -0.0154 0.0154 0.0176 -0.0069 0.0133 -0.0172 0.0130 0.0033 24 FE1 3d2+ -0.0081 0.0080 -0.0184 -0.0388 -0.0095 -0.0025 0.0257 -0.0463 0.0038 0.0020 25 FE1 3d2+ 0.0840 -0.0734 0.4210 0.7814 0.3996 -0.0400 0.0193 0.6465 0.1195 -0.0030 26 FE1 4f0 -0.0006 0.0001 0.0000 -0.0002 0.0010 0.0028 0.0000 0.0006 -0.0017 0.0012 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 -0.0003 -0.0006 0.0002 -0.0009 -0.0002 -0.0001 0.0000 28 FE1 4f2+ 0.0001 0.0000 0.0002 0.0004 0.0002 0.0000 -0.0018 -0.0008 -0.0001 -0.0007 29 FE1 4f3+ 0.0002 0.0003 0.0001 0.0000 -0.0001 0.0009 -0.0006 0.0001 -0.0014 0.0024 30 FE2 1s -0.0326 0.0204 0.0084 -0.0385 0.0661 0.0625 -0.0198 0.0250 0.0179 0.0089 31 FE2 1s -0.0726 0.0428 0.0151 -0.0811 0.1391 0.1183 -0.0430 0.0572 0.0352 0.0224 32 FE2 1s -0.0817 0.0640 0.0370 -0.1196 0.2043 0.2445 -0.0566 0.0585 0.0663 0.0098 33 FE2 1s 0.6624 -0.1303 -0.3268 0.8079 -1.4423 -2.6583 0.1906 -0.1691 -0.4673 0.5998 34 FE2 1s 1.5554 -4.5152 1.7352 -1.4798 1.0471 5.8931 0.4478 -1.8349 5.2390 2.7757 35 FE2 1s 2.2449 -2.8901 0.5499 -0.1450 -0.5591 0.6246 0.1996 -0.4882 1.4714 0.6245 36 FE2 2px -0.0007 -0.0013 -0.0087 -0.0026 0.0025 -0.0012 0.0153 -0.0084 0.0004 0.0016 37 FE2 2px -0.0049 -0.0097 -0.0642 -0.0191 0.0187 -0.0091 0.1131 -0.0624 0.0032 0.0120 38 FE2 2px -0.0022 -0.0012 -0.0120 -0.0011 0.0139 -0.0059 0.0618 -0.0184 0.0040 0.0060 39 FE2 2px 0.0377 0.0479 0.3195 -0.0913 -0.4050 0.1371 -1.3610 0.5157 -0.1033 -0.1594 40 FE2 2px -0.1393 -0.1473 -1.4215 -0.5074 0.1262 -0.0330 -0.1317 -0.9178 -0.1768 -0.0717 41 FE2 2pz -0.0010 -0.0041 -0.0006 0.0043 -0.0044 0.0092 0.0011 0.0003 -0.0026 0.0003 42 FE2 2pz -0.0072 -0.0301 -0.0047 0.0315 -0.0327 0.0680 0.0084 0.0019 -0.0194 0.0020 43 FE2 2pz -0.0035 0.0021 -0.0072 0.0181 -0.0151 -0.0033 -0.0125 0.0254 -0.0269 0.0067 44 FE2 2pz 0.0078 0.1733 0.1351 -0.5450 0.5632 -0.2287 0.0563 -0.3278 0.8591 0.4425 45 FE2 2pz 0.5704 -3.8035 0.8261 0.0620 -0.6592 2.7171 0.4533 -0.9842 1.7019 1.0404 46 FE2 3d0 0.0421 0.0638 -0.0113 0.0115 -0.0051 0.0121 -0.0075 0.0114 0.0011 -0.0083 47 FE2 3d0 0.0206 0.0129 -0.0018 0.0411 -0.0472 0.0085 -0.0172 0.0141 0.0124 0.0680 48 FE2 3d0 -0.4862 -0.3332 -0.0817 -0.7062 0.7468 0.2479 0.6225 -0.7316 0.4004 -0.4691 49 FE2 3d1+ 0.0027 -0.0054 -0.0068 0.0221 0.0206 -0.0019 -0.0048 0.0073 0.0023 0.0033 50 FE2 3d1+ -0.0013 -0.0002 0.0026 -0.0145 -0.0069 -0.0035 0.0461 -0.0150 0.0004 -0.0006 51 FE2 3d1+ -0.0163 0.0212 -0.1916 -0.2238 -0.1873 0.0556 -0.2596 -0.2227 -0.0587 -0.0404 52 FE2 3d2+ -0.0035 0.0020 -0.0179 -0.0087 -0.0012 0.0018 -0.0107 -0.0063 -0.0020 0.0035 53 FE2 3d2+ -0.0009 0.0055 -0.0011 -0.0193 -0.0137 0.0023 0.0174 -0.0101 0.0010 -0.0016 54 FE2 3d2+ -0.0176 -0.0462 0.0279 0.1436 0.1538 -0.0516 -0.0485 -0.0153 -0.0189 -0.0592 55 FE2 4f0 0.0008 0.0013 0.0003 0.0001 0.0001 -0.0010 -0.0003 0.0004 -0.0001 0.0010 56 FE2 4f1+ 0.0001 -0.0003 -0.0024 -0.0003 0.0008 -0.0001 0.0004 -0.0004 0.0001 0.0002 57 FE2 4f2+ -0.0001 0.0002 -0.0016 -0.0007 0.0002 0.0001 0.0006 -0.0002 0.0001 -0.0001 58 FE2 4f3+ 0.0000 -0.0010 0.0006 0.0004 -0.0004 -0.0001 -0.0004 0.0005 -0.0002 0.0013 59 H1 1s -0.0033 -0.0148 0.0050 -0.0474 -0.0219 -0.0503 0.0000 0.0301 -0.0094 0.0431 60 H1 1s 0.0289 -0.0350 -0.1925 0.3878 0.1084 -0.1883 -0.0616 -0.2098 0.0206 0.1766 61 H23 1s -0.0018 -0.0326 0.0114 -0.0048 0.0527 -0.1148 -0.0089 -0.0396 -0.0225 0.0830 62 H23 1s 0.0798 0.0509 0.1077 0.0294 -0.6472 -0.2229 0.0788 0.1288 -0.0697 0.3249 63 O1 1s 0.0061 -0.0077 0.0237 -0.0481 -0.0309 -0.0458 -0.0311 0.0352 0.0067 -0.0150 64 O1 1s -0.0010 0.0428 -0.1038 0.0546 -0.0088 0.1750 0.0987 -0.1270 -0.0350 0.0656 65 O1 2px 0.0367 0.0192 0.0024 0.1456 0.0223 0.0032 -0.0167 -0.0762 0.0179 -0.0690 66 O1 2px 0.0381 0.0458 0.0540 0.1063 0.0364 0.0234 -0.0130 -0.1271 -0.0035 -0.1705 67 O1 2px -0.0323 0.0915 0.6431 -1.9764 -0.8768 -0.2654 -0.0827 1.1878 -0.1622 0.4668 68 O1 2pz 0.0309 0.0406 0.0613 0.0287 -0.0578 0.0054 0.0181 0.0481 0.0052 0.0582 69 O1 2pz 0.0600 0.0328 0.0887 0.0342 -0.0820 0.0551 0.0001 0.1047 -0.0060 0.0463 70 O1 2pz -0.2532 -0.4227 -0.4749 -0.1590 -0.1737 -0.0622 -0.9426 -0.7201 -0.4652 -0.5036 71 O1 3d0 0.0030 0.0014 0.0025 -0.0002 -0.0019 0.0000 -0.0045 0.0021 -0.0031 -0.0023 72 O1 3d1+ 0.0011 0.0002 0.0001 -0.0004 -0.0050 -0.0082 -0.0035 -0.0035 -0.0009 -0.0039 73 O1 3d2+ 0.0011 -0.0012 -0.0023 0.0041 -0.0001 -0.0046 0.0005 -0.0037 -0.0026 0.0078 74 O23 1s 0.0197 -0.0301 -0.0059 -0.0043 0.0602 -0.1093 0.0326 -0.0455 0.0023 0.0040 75 O23 1s 0.0110 0.1107 0.0421 0.1569 -0.1311 0.3798 -0.1241 0.2243 -0.0322 0.0466 76 O23 2px -0.0311 -0.0240 -0.0398 -0.0755 0.0775 -0.0178 -0.0145 -0.1500 -0.0420 0.0941 77 O23 2px -0.0280 -0.0260 -0.0597 -0.0733 0.0644 -0.0408 -0.0075 -0.2564 -0.0502 0.2089 78 O23 2px 0.0669 0.1237 1.1818 0.6835 -1.2413 0.6526 0.0034 2.3493 0.1873 -0.9514 79 O23 2py -0.0548 -0.0413 0.0816 0.0383 0.1871 -0.0325 -0.0849 0.0613 -0.0028 0.1074 80 O23 2py -0.0582 -0.0398 0.1330 0.0668 0.1177 -0.0533 -0.1377 0.0882 0.0253 0.2662 81 O23 2py -0.0884 0.3778 -0.3996 -0.6872 -2.3234 1.0608 0.3867 -0.3888 -0.1367 -1.0606 82 O23 2pz 0.0554 0.0314 -0.0954 0.0595 -0.0690 -0.0028 -0.0129 -0.1001 0.0066 0.0885 83 O23 2pz 0.1003 -0.0028 -0.1225 0.0629 -0.0680 0.0748 0.0223 -0.1860 -0.0324 0.0427 84 O23 2pz -0.4045 -0.4969 1.0966 0.4377 -0.1140 -0.2233 0.7275 0.7471 -0.1979 -0.4962 85 O23 3d2- 0.0018 0.0001 0.0011 -0.0015 -0.0086 -0.0065 -0.0021 -0.0010 -0.0051 0.0104 86 O23 3d1- -0.0017 0.0018 0.0031 -0.0053 0.0034 0.0157 -0.0079 0.0006 -0.0028 0.0041 87 O23 3d0 0.0055 0.0016 -0.0027 0.0014 0.0010 -0.0009 0.0037 0.0018 -0.0054 -0.0018 88 O23 3d1+ -0.0006 -0.0009 -0.0034 -0.0011 0.0048 0.0081 0.0037 0.0006 0.0001 0.0024 89 O23 3d2+ -0.0014 0.0009 0.0004 -0.0037 0.0004 0.0045 -0.0060 -0.0019 0.0024 -0.0067 90 N12 1s -0.0276 0.0076 -0.0024 0.0146 -0.0137 0.0000 0.0000 -0.0066 0.0292 0.0753 91 N12 2px 0.0023 -0.0073 0.0053 -0.0324 -0.0214 -0.0032 -0.1845 -0.0673 -0.0048 -0.1078 92 N12 2px -0.1080 -0.0021 0.0423 -0.3059 -0.1703 0.0673 -0.4574 -0.2486 -0.0661 -0.2852 93 N12 2py 0.0001 -0.0108 0.0125 -0.0250 0.0249 -0.0217 0.1203 0.1037 0.0301 -0.0714 94 N12 2py -0.1498 -0.0995 0.1065 0.0578 0.1355 0.0411 0.3503 0.4251 0.0503 -0.1108 95 N12 2pz 0.0988 -0.0091 0.0134 -0.0498 0.0148 0.0623 -0.0398 -0.0218 -0.2985 -0.0010 96 N12 2pz 0.0437 0.0321 -0.0063 -0.0820 -0.0852 0.1489 -0.0878 -0.1272 -0.7757 0.0090 97 N3 1s -0.0088 0.0028 -0.0038 0.0045 -0.0085 0.0014 -0.0057 -0.0005 0.0122 0.0342 98 N3 2px 0.0366 -0.0015 0.0017 0.0075 0.0107 0.0257 0.0457 0.0661 -0.0996 -0.0011 99 N3 2px 0.1602 0.0433 0.0412 -0.0105 -0.0322 0.0124 0.1451 0.2628 -0.2414 -0.0829 100 N3 2pz 0.0120 -0.0135 0.0005 0.0167 0.0477 0.0051 0.0371 0.0133 -0.1042 -0.0319 101 N3 2pz -0.0343 -0.0053 -0.0122 0.1386 0.1027 0.0065 0.1136 0.0321 -0.2104 -0.0741 102 N45 1s -0.0127 0.0206 -0.0106 -0.0316 0.0270 -0.0489 0.0125 -0.0060 -0.0049 0.0024 103 N45 2px 0.0573 0.0551 0.2212 0.1081 -0.0168 -0.0001 0.0590 -0.1329 -0.0090 -0.0094 104 N45 2px 0.1391 0.1843 0.6546 0.2307 -0.0965 -0.0195 0.1754 -0.4582 -0.0851 -0.1059 105 N45 2py 0.0542 0.0706 0.0429 -0.0084 -0.1108 0.0160 0.0198 -0.0344 -0.0059 -0.0152 106 N45 2py 0.0878 0.1634 0.0428 -0.0070 -0.2085 -0.0444 -0.0411 -0.0019 -0.1074 -0.2080 107 N45 2pz 0.0277 0.3029 0.0454 -0.1089 0.1243 -0.0351 0.0310 -0.0909 0.0038 -0.0252 108 N45 2pz -0.1497 0.9873 0.1576 -0.7319 0.8086 -0.1799 0.5439 -0.7146 0.1672 -0.2641 109 N6 1s -0.0034 0.0113 0.0118 0.0006 0.0150 -0.0217 -0.0357 0.0354 -0.0005 0.0004 110 N6 2px -0.0422 0.0256 0.1930 -0.0221 0.0050 -0.0058 -0.0393 0.0074 -0.0069 0.0019 111 N6 2px -0.0822 0.0786 0.6569 0.0012 -0.0206 0.0401 -0.3758 0.1439 0.0230 0.0900 112 N6 2pz 0.0376 0.0934 -0.1184 -0.0047 0.0809 -0.0071 -0.0497 0.1315 0.0233 -0.0232 113 N6 2pz 0.0138 0.2937 -0.4012 -0.1619 0.4279 -0.0194 -0.2676 0.4103 0.1561 -0.1648 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0610 0.0683 0.0870 0.0925 0.1115 0.1498 0.1851 0.1976 0.2082 0.2202 1 FE1 1s -0.0099 -0.0025 0.0150 -0.0165 -0.0275 -0.0085 0.0901 0.0107 -0.0112 0.0055 2 FE1 1s -0.0127 -0.0120 0.0363 -0.0254 -0.0724 -0.0167 0.1573 0.0160 -0.0191 0.0128 3 FE1 1s -0.0601 0.0224 0.0143 -0.0864 -0.0047 -0.0270 0.3929 0.0591 -0.0512 0.0086 4 FE1 1s 0.9204 -0.4920 0.7192 1.3809 -1.6205 -0.3960 -2.6571 -0.7502 0.2163 0.7601 5 FE1 1s 0.3976 1.8869 6.3618 6.7196 2.6996 -4.1443 4.2141 7.4825 -2.3987 -2.7072 6 FE1 1s 0.0992 0.1077 0.7330 0.6511 0.1537 -0.1149 0.1400 0.4372 -0.0646 -0.3274 7 FE1 2px 0.0035 0.0008 0.0005 -0.0012 0.0003 -0.0020 0.0018 -0.0063 0.0040 -0.0103 8 FE1 2px 0.0252 0.0059 0.0038 -0.0085 0.0021 -0.0144 0.0135 -0.0456 0.0293 -0.0748 9 FE1 2px 0.0324 -0.0072 0.0053 -0.0120 -0.0005 0.0025 0.0091 -0.0252 0.0303 -0.0739 10 FE1 2px -0.4949 -0.0100 -0.2519 0.3863 0.0669 -0.2826 -0.0678 -0.1054 -0.7486 1.0720 11 FE1 2px -0.9491 1.4803 0.3336 0.1928 -0.1127 -0.7508 -0.1144 -0.5985 -0.6099 -0.1815 12 FE1 2pz -0.0025 -0.0001 -0.0018 -0.0047 0.0042 0.0011 0.0111 0.0055 -0.0008 -0.0050 13 FE1 2pz -0.0183 -0.0008 -0.0133 -0.0342 0.0307 0.0079 0.0809 0.0400 -0.0062 -0.0363 14 FE1 2pz -0.0071 0.0037 0.0288 0.0003 0.0069 0.0020 0.0811 0.0513 -0.0100 -0.0573 15 FE1 2pz -0.3857 0.1506 -1.0896 -0.5994 1.1814 0.1945 -1.5985 -0.7685 0.2411 0.9111 16 FE1 2pz 0.0136 -0.4961 -2.1309 -1.6447 -0.3165 0.6354 -0.6356 -1.4359 0.3463 0.8379 17 FE1 3d0 0.0204 0.0002 0.0583 0.0522 -0.0637 -0.0342 0.0535 0.0136 -0.0170 0.0379 18 FE1 3d0 0.0362 0.0109 0.0710 0.0788 -0.0404 -0.0080 0.0101 -0.0281 0.0058 0.0503 19 FE1 3d0 0.0529 -0.2042 0.2850 -0.1079 -0.6560 -0.0574 0.0338 1.0674 -0.1681 -1.8172 20 FE1 3d1+ 0.0420 0.0233 -0.0072 -0.0195 0.0118 -0.0198 0.0026 -0.0245 -0.0196 -0.0249 21 FE1 3d1+ 0.0410 0.0365 -0.0127 -0.0195 -0.0049 0.0119 0.0016 0.0203 -0.0114 0.0362 22 FE1 3d1+ -0.3564 -0.4790 0.0953 0.0950 0.1651 -0.0771 -0.1292 0.3841 -0.1452 0.3495 23 FE1 3d2+ 0.0183 0.0328 -0.0016 -0.0007 -0.0097 0.0010 -0.0040 0.0187 0.0086 0.0427 24 FE1 3d2+ 0.0230 0.0472 -0.0101 0.0084 -0.0019 -0.0309 0.0117 -0.0305 0.0415 -0.0110 25 FE1 3d2+ -0.4931 -0.6127 0.1898 -0.0414 0.0955 0.1162 -0.1166 0.1731 -0.2146 -0.2958 26 FE1 4f0 0.0000 0.0001 0.0022 0.0010 -0.0013 -0.0013 0.0005 0.0028 -0.0006 -0.0012 27 FE1 4f1+ -0.0004 -0.0007 0.0019 -0.0015 0.0007 0.0010 -0.0009 0.0009 -0.0008 0.0014 28 FE1 4f2+ 0.0000 -0.0004 -0.0016 0.0012 -0.0001 -0.0011 0.0001 0.0003 0.0018 0.0009 29 FE1 4f3+ -0.0002 -0.0011 0.0004 -0.0001 -0.0018 -0.0008 0.0010 -0.0002 -0.0004 0.0003 30 FE2 1s 0.0175 -0.0067 0.0209 0.0174 -0.0204 0.0095 -0.0084 -0.0100 0.0096 -0.0034 31 FE2 1s 0.0383 -0.0174 0.0506 0.0411 -0.0561 0.0114 -0.0225 -0.0264 0.0222 0.0033 32 FE2 1s 0.0494 -0.0061 0.0380 0.0368 -0.0015 0.0734 -0.0039 -0.0109 0.0250 -0.0600 33 FE2 1s -0.1335 -0.0887 0.1972 0.1276 -0.9861 -1.0589 -0.1075 -0.3988 -0.2082 1.5501 34 FE2 1s -0.8384 -1.6497 -6.4488 -7.4055 -2.0476 4.3410 -2.4048 -6.8194 2.1935 1.9948 35 FE2 1s -0.0624 -0.0705 -0.8457 -0.6053 0.1001 0.3376 -0.2778 -0.5982 0.1457 0.3164 36 FE2 2px 0.0017 -0.0152 0.0066 0.0037 0.0021 0.0023 -0.0002 -0.0074 -0.0113 -0.0023 37 FE2 2px 0.0123 -0.1128 0.0488 0.0271 0.0152 0.0173 -0.0017 -0.0551 -0.0838 -0.0169 38 FE2 2px -0.0080 -0.0561 0.0256 0.0047 0.0135 -0.0014 -0.0040 -0.0217 -0.0457 0.0001 39 FE2 2px 0.3895 1.1792 -0.4687 -0.3871 -0.2504 0.1267 0.0460 0.5218 0.8532 -0.0916 40 FE2 2px 0.6866 -0.2052 -0.2359 0.1619 -0.2240 0.4923 0.0703 0.8794 1.0343 0.5339 41 FE2 2pz 0.0009 -0.0019 0.0069 0.0048 -0.0139 -0.0146 -0.0028 0.0119 -0.0046 -0.0018 42 FE2 2pz 0.0067 -0.0139 0.0512 0.0354 -0.1035 -0.1087 -0.0206 0.0888 -0.0344 -0.0134 43 FE2 2pz 0.0235 -0.0017 0.0686 0.0654 -0.0500 -0.0441 -0.0083 0.0452 -0.0084 -0.0226 44 FE2 2pz -0.3103 -0.0431 -1.4375 -1.3386 0.7925 1.2435 -0.1838 -2.0630 0.5179 1.4086 45 FE2 2pz -0.3809 -0.4184 -2.2590 -2.3668 -0.3950 1.3002 -0.8676 -2.0759 0.6445 0.6186 46 FE2 3d0 0.0194 0.0068 0.0320 0.0378 -0.0136 0.0338 0.0291 -0.0544 0.0077 0.0380 47 FE2 3d0 0.0296 -0.0062 0.0220 0.0279 -0.0554 0.0037 -0.0467 -0.0262 0.0080 0.0198 48 FE2 3d0 -1.0045 0.0595 -1.5456 -1.3983 1.6333 -0.7635 -0.2097 0.8353 -0.2639 0.0881 49 FE2 3d1+ -0.0129 0.0176 -0.0087 0.0114 -0.0198 0.0405 0.0007 -0.0274 -0.0474 -0.0491 50 FE2 3d1+ -0.0031 -0.0676 0.0169 -0.0037 -0.0005 0.0285 -0.0029 -0.0074 -0.0246 -0.0284 51 FE2 3d1+ 0.4309 0.2286 0.0420 -0.0753 0.3334 -1.0157 0.0617 0.5110 1.4357 0.8768 52 FE2 3d2+ 0.0293 0.0069 0.0283 -0.0226 0.0349 -0.0703 -0.0037 -0.0379 -0.0347 0.0527 53 FE2 3d2+ 0.0210 -0.0149 0.0184 -0.0182 0.0324 -0.0526 -0.0001 -0.0040 0.0168 -0.0191 54 FE2 3d2+ -0.3303 -0.1500 -0.5124 0.3779 -0.8046 1.7253 0.0957 0.7210 0.6342 -0.6788 55 FE2 4f0 0.0007 -0.0007 0.0007 0.0004 -0.0014 0.0003 -0.0005 0.0001 0.0008 -0.0008 56 FE2 4f1+ 0.0014 -0.0010 0.0011 -0.0011 0.0008 0.0003 -0.0003 -0.0004 -0.0024 0.0011 57 FE2 4f2+ -0.0002 -0.0008 -0.0001 -0.0002 -0.0006 0.0013 -0.0004 -0.0002 -0.0023 -0.0008 58 FE2 4f3+ 0.0012 -0.0003 0.0017 0.0014 -0.0014 -0.0009 -0.0003 -0.0004 -0.0001 0.0008 59 H1 1s 0.0069 -0.0002 -0.0056 -0.0538 0.0607 0.0297 -0.0623 0.0659 -0.0745 0.0203 60 H1 1s -0.0231 0.1042 -0.1504 -0.2043 0.4550 0.4982 -0.6499 0.9672 -0.9689 0.3212 61 H23 1s -0.0288 0.0024 -0.0877 0.0036 0.0899 -0.0065 -0.0693 0.0027 0.0967 -0.1332 62 H23 1s 0.0624 0.0066 -0.4674 0.0682 0.7983 -0.0083 -0.5943 -0.2494 1.2060 -1.6823 63 O1 1s 0.0045 0.0038 -0.0298 -0.0018 0.0632 0.0385 -0.0419 0.0382 0.0168 0.0455 64 O1 1s 0.1416 -0.1793 0.2138 0.0205 -0.3843 -0.2222 0.1468 -0.5177 -0.0890 -0.3827 65 O1 2px -0.0289 0.0567 -0.0509 0.0388 0.0246 -0.0212 0.0277 -0.1023 0.1419 0.0004 66 O1 2px -0.0803 0.1132 -0.1187 0.0902 -0.0131 -0.1525 0.1431 -0.2368 0.3856 -0.0238 67 O1 2px 0.5031 -0.8178 0.2217 -0.3563 -0.4073 -0.6935 0.3218 -0.9042 0.2382 -0.3927 68 O1 2pz -0.0947 0.0915 -0.0240 0.0321 0.0565 -0.0151 0.0857 0.0015 0.0526 -0.0231 69 O1 2pz -0.2117 0.2102 -0.0557 0.1258 0.1694 -0.0842 0.1415 0.0739 0.1482 -0.0958 70 O1 2pz 1.8359 0.0157 -0.4738 -1.9353 -1.8616 2.2460 -0.0531 -0.3191 1.6576 -0.3708 71 O1 3d0 -0.0021 -0.0010 -0.0011 0.0057 -0.0101 0.0038 -0.0005 -0.0009 0.0053 0.0014 72 O1 3d1+ 0.0055 0.0017 -0.0024 -0.0111 -0.0003 0.0028 0.0079 -0.0028 0.0057 -0.0014 73 O1 3d2+ -0.0015 0.0005 -0.0024 -0.0079 0.0012 0.0049 -0.0084 0.0030 -0.0088 -0.0008 74 O23 1s 0.0038 0.0368 -0.0227 0.0331 0.1114 0.0519 -0.0631 -0.0825 0.0159 -0.0606 75 O23 1s -0.0696 -0.0520 0.0967 -0.0422 -0.8310 -0.2204 0.1080 0.3693 -0.0468 0.7296 76 O23 2px -0.0395 0.0695 -0.0206 0.0960 -0.1144 0.0029 0.0088 -0.0203 -0.0217 -0.1658 77 O23 2px -0.0972 0.1658 -0.1012 0.2420 -0.1638 0.0221 -0.0478 -0.0104 0.0306 -0.2675 78 O23 2px -0.2236 -2.3537 0.3978 -0.5519 0.9345 1.6960 -0.0430 -0.2811 0.3346 -1.8552 79 O23 2py 0.0167 -0.0309 0.0147 0.0126 -0.0411 -0.1564 0.0095 0.0803 0.1487 -0.0264 80 O23 2py 0.0603 0.0145 -0.0160 0.0985 0.0494 -0.3622 -0.0508 -0.0052 0.4351 -0.0270 81 O23 2py 0.6691 1.1334 -0.2371 0.0466 1.2872 -0.1534 -0.0581 -0.8549 0.5505 -0.6270 82 O23 2pz 0.0702 -0.0509 0.0244 0.0065 0.1441 0.0903 0.1442 0.0402 -0.0782 0.0036 83 O23 2pz 0.1675 -0.0736 0.0863 0.0440 0.3865 0.1754 0.2094 0.1811 -0.2346 -0.1194 84 O23 2pz -1.8989 -1.1059 -0.6977 -1.4973 -2.2342 0.2565 -0.4442 -3.5337 -0.3366 0.5438 85 O23 3d2- -0.0032 0.0013 -0.0150 -0.0072 0.0046 -0.0089 -0.0101 0.0026 0.0134 0.0040 86 O23 3d1- 0.0100 0.0032 0.0061 0.0033 0.0062 -0.0130 -0.0120 0.0055 0.0059 -0.0053 87 O23 3d0 0.0073 -0.0008 0.0107 0.0026 -0.0115 -0.0064 -0.0017 -0.0141 -0.0051 0.0139 88 O23 3d1+ 0.0066 -0.0004 -0.0014 0.0084 -0.0039 0.0102 -0.0076 0.0115 -0.0039 -0.0057 89 O23 3d2+ 0.0027 0.0113 0.0032 0.0051 -0.0024 -0.0063 0.0047 0.0083 -0.0012 0.0227 90 N12 1s -0.0005 -0.0028 -0.0167 -0.0293 -0.0004 -0.0196 0.0683 -0.0178 -0.0039 -0.0350 91 N12 2px 0.0088 -0.2113 -0.1447 0.1743 0.0298 -0.0817 -0.0462 -0.0665 -0.0682 -0.0220 92 N12 2px -0.0600 -0.6885 -0.6501 0.7065 0.1047 -0.4656 -0.5162 -0.3902 -0.3836 0.0326 93 N12 2py 0.1303 0.0949 -0.0260 0.0317 -0.0233 0.0095 -0.1101 0.0305 0.0352 -0.0583 94 N12 2py 0.3925 0.1940 -0.1488 0.0510 -0.1701 0.1667 -1.1354 0.4954 0.0307 0.0623 95 N12 2pz -0.1089 -0.0177 0.1147 -0.0676 0.0661 0.0874 -0.0178 -0.0794 0.0867 0.0323 96 N12 2pz -0.3547 -0.0485 0.2802 -0.3941 0.1434 0.6635 -0.4616 -0.8079 0.4350 1.1609 97 N3 1s -0.0069 -0.0144 -0.0125 -0.0095 -0.0033 0.0154 0.0270 0.0360 -0.0045 0.0346 98 N3 2px 0.1050 -0.0345 -0.1679 0.0369 0.0040 -0.0320 0.0805 -0.0259 -0.0209 0.0135 99 N3 2px 0.2745 -0.1609 -0.6047 0.2137 0.0512 -0.0973 0.6847 0.0620 -0.2906 0.5911 100 N3 2pz 0.0405 0.0442 -0.0592 0.0437 0.0075 -0.0039 -0.0227 -0.0631 -0.0421 0.0678 101 N3 2pz 0.0802 0.1248 -0.2386 0.0866 0.0524 -0.1103 -0.2270 -0.6215 0.0474 0.1679 102 N45 1s 0.0196 -0.0144 0.0200 0.0492 0.0350 0.0300 0.0195 0.0129 0.0527 0.0212 103 N45 2px 0.1009 -0.0262 0.0263 -0.1143 0.0420 -0.1136 -0.0177 0.0451 -0.0272 0.0256 104 N45 2px 0.5474 -0.0530 0.3216 -0.6301 0.4478 -1.3107 -0.1496 0.2114 -0.3418 0.2582 105 N45 2py -0.1107 0.0433 -0.1199 -0.0334 -0.0519 -0.0428 -0.0138 0.0922 -0.0004 -0.0215 106 N45 2py -0.6740 0.2940 -0.6046 -0.0997 -0.5351 0.0199 -0.1527 0.8491 -0.4579 -0.6868 107 N45 2pz 0.0364 -0.0319 -0.0371 -0.0662 -0.0543 0.0308 -0.0530 0.0244 -0.0737 -0.0421 108 N45 2pz -0.3191 -0.3074 -0.8058 -0.7389 0.3291 0.1842 -0.1577 0.3462 -0.1184 -0.1137 109 N6 1s -0.0028 0.0315 0.0087 0.0020 0.0234 0.0026 0.0033 -0.0293 -0.0464 -0.0103 110 N6 2px 0.0362 0.0387 0.0191 0.0338 -0.0038 0.0455 0.0116 -0.0095 0.0484 -0.0195 111 N6 2px 0.2096 0.3535 -0.0061 0.1089 -0.0940 0.6752 0.0775 -0.4807 -0.1724 -0.0676 112 N6 2pz -0.0697 -0.0194 -0.0222 -0.0581 0.0104 -0.0735 -0.0192 0.0134 0.0930 -0.0083 113 N6 2pz -0.3638 0.1604 -0.3727 -0.5866 0.4246 -0.5521 -0.0917 0.0039 0.0525 0.1286 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2476 0.2661 0.2804 0.3210 0.4016 0.4473 0.6366 0.6687 0.7278 0.7858 1 FE1 1s 0.0143 0.0026 -0.0027 -0.0018 -0.0050 0.0964 0.0358 -0.0043 0.0552 0.0041 2 FE1 1s 0.0425 0.0079 -0.0128 -0.0051 -0.0060 0.1389 0.0942 -0.0121 0.1682 0.0125 3 FE1 1s -0.0167 -0.0028 0.0203 0.0008 -0.0370 0.6013 0.0481 -0.0018 -0.0323 -0.0022 4 FE1 1s 1.7202 -0.1276 0.5453 -0.2512 0.3217 -4.9626 -0.1823 0.0013 0.4431 -0.0014 5 FE1 1s 0.6298 0.0452 4.4170 -1.8114 0.4880 -2.0095 0.9488 -0.2153 0.2378 0.2188 6 FE1 1s -0.3882 0.0009 0.0285 -0.0641 0.0627 -0.2291 -0.3180 -0.0053 0.2616 0.0357 7 FE1 2px 0.0011 -0.0031 0.0052 0.0017 -0.0139 -0.0003 0.0009 0.0017 0.0037 -0.0028 8 FE1 2px 0.0077 -0.0222 0.0379 0.0123 -0.1017 -0.0023 0.0063 0.0126 0.0280 -0.0211 9 FE1 2px 0.0138 -0.0564 0.0294 0.0083 -0.1698 -0.0074 -0.0037 -0.0098 -0.0093 0.0247 10 FE1 2px -0.3409 1.8595 -0.3309 -0.2607 2.7609 0.1281 0.0598 0.4039 0.0033 -0.2537 11 FE1 2px -0.0361 -1.0633 -0.5366 0.4382 0.7328 0.0067 -0.0780 -0.2431 -0.1596 0.2274 12 FE1 2pz -0.0083 0.0020 -0.0055 0.0013 0.0000 -0.0121 -0.0025 -0.0002 0.0224 0.0002 13 FE1 2pz -0.0604 0.0148 -0.0398 0.0092 -0.0001 -0.0881 -0.0182 -0.0018 0.1668 0.0014 14 FE1 2pz -0.0601 0.0183 -0.0712 0.0193 0.0058 -0.1383 -0.0414 0.0066 -0.1094 -0.0053 15 FE1 2pz 1.1793 -0.3298 1.6346 -0.4375 -0.1219 3.4609 1.2925 -0.1554 0.1065 0.1063 16 FE1 2pz 0.2818 -0.0804 -0.2079 0.2528 -0.1438 0.6257 0.2151 0.0523 -0.7398 -0.0906 17 FE1 3d0 -0.0293 -0.0206 0.0995 -0.0279 0.0095 0.0542 -0.0262 0.0038 -0.1512 0.0002 18 FE1 3d0 -0.1310 -0.0336 0.0876 -0.0094 -0.0029 -0.0084 0.0557 -0.0040 0.1564 -0.0043 19 FE1 3d0 0.8344 1.0122 -3.7827 0.8531 -0.1853 -0.8605 -1.0420 0.1961 -0.2681 -0.1847 20 FE1 3d1+ 0.0031 -0.1056 -0.0225 -0.0484 -0.0305 -0.0055 -0.0021 -0.0010 -0.0156 0.1165 21 FE1 3d1+ -0.0062 -0.0723 -0.0483 -0.0908 -0.0350 0.0013 0.0184 0.0282 0.0861 -0.2831 22 FE1 3d1+ 0.0767 0.1627 0.7125 2.6040 -2.0513 -0.0488 -0.0871 -0.2558 -0.0685 0.2089 23 FE1 3d2+ -0.0092 0.0529 -0.0327 -0.0774 0.0213 -0.0041 0.0016 0.0259 -0.0029 0.0182 24 FE1 3d2+ -0.0057 0.0614 -0.0283 -0.1387 0.0293 0.0030 -0.0114 -0.0609 -0.0440 0.0351 25 FE1 3d2+ 0.1890 -0.2686 0.8678 3.3043 1.6407 0.1438 -0.0070 -0.2046 0.1429 0.1853 26 FE1 4f0 -0.0005 0.0007 -0.0007 -0.0002 -0.0006 0.0068 0.0004 0.0001 -0.0027 -0.0001 27 FE1 4f1+ -0.0003 -0.0008 0.0001 0.0019 -0.0014 -0.0001 -0.0002 0.0020 -0.0003 0.0023 28 FE1 4f2+ -0.0001 0.0020 0.0000 0.0011 0.0071 0.0005 0.0001 -0.0002 0.0001 0.0014 29 FE1 4f3+ 0.0020 -0.0001 -0.0003 -0.0010 -0.0006 0.0075 0.0014 -0.0001 0.0020 0.0002 30 FE2 1s -0.0617 -0.0029 -0.0186 0.0117 -0.0014 -0.0092 0.0187 0.0012 -0.0067 -0.0015 31 FE2 1s -0.1351 -0.0111 -0.0267 0.0259 -0.0039 -0.0154 0.1112 -0.0004 -0.0384 -0.0031 32 FE2 1s -0.1862 0.0146 -0.1290 0.0390 -0.0008 -0.0571 -0.2455 0.0189 0.0757 -0.0077 33 FE2 1s 1.2253 -0.6867 3.1976 -0.8828 0.1618 0.2550 2.0659 -0.2582 -0.0188 0.1714 34 FE2 1s -0.5531 0.3123 -5.4902 2.1398 -0.6157 2.5380 -1.3883 0.2809 -0.3191 -0.2806 35 FE2 1s 0.0102 -0.0302 -0.1453 0.1142 -0.0663 0.4740 0.1169 0.0245 -0.3272 -0.0375 36 FE2 2px -0.0018 0.0073 -0.0001 0.0004 0.0095 0.0006 -0.0009 -0.0154 -0.0001 0.0020 37 FE2 2px -0.0134 0.0546 -0.0008 0.0026 0.0711 0.0048 -0.0065 -0.1172 -0.0009 0.0154 38 FE2 2px -0.0038 0.0064 -0.0048 0.0028 0.0345 0.0010 0.0055 0.0888 0.0014 -0.0131 39 FE2 2px 0.1474 -0.0454 0.3037 -0.0185 -1.5581 -0.0756 -0.0532 -0.5831 -0.0432 0.1735 40 FE2 2px 0.0641 -0.4892 -0.1291 -0.1156 -0.4610 -0.0257 0.0363 0.4486 0.0520 -0.3609 41 FE2 2pz -0.0060 -0.0022 0.0166 -0.0064 0.0013 0.0055 -0.0226 0.0010 -0.0015 0.0001 42 FE2 2pz -0.0444 -0.0165 0.1237 -0.0480 0.0098 0.0418 -0.1712 0.0078 -0.0111 0.0005 43 FE2 2pz -0.0947 -0.0054 0.0104 0.0002 0.0015 -0.0606 0.0855 -0.0043 0.0235 -0.0003 44 FE2 2pz 1.5770 -0.2366 0.3547 0.0633 -0.0930 1.6456 0.3503 -0.0509 0.1636 0.0411 45 FE2 2pz -0.2918 0.0697 -1.5964 0.6297 -0.1961 0.9687 0.3134 0.0395 -0.4646 -0.0701 46 FE2 3d0 0.0548 -0.0051 -0.0273 0.0105 -0.0067 0.1616 0.0708 0.0068 -0.2690 -0.0098 47 FE2 3d0 -0.0926 -0.0159 0.0484 -0.0157 0.0053 -0.1176 -0.1298 -0.0138 0.6056 0.0231 48 FE2 3d0 1.6966 -0.0720 1.9134 -0.5596 0.0281 0.6551 1.0379 -0.1463 -0.9103 0.0840 49 FE2 3d1+ 0.0007 0.0310 0.0191 -0.0322 -0.0269 -0.0004 -0.0107 -0.2330 -0.0096 -0.2702 50 FE2 3d1+ 0.0051 0.0056 0.0195 -0.0030 0.0497 0.0002 0.0419 0.7310 0.0168 0.6113 51 FE2 3d1+ 0.0068 -0.4445 -0.1069 1.2805 -1.5089 -0.0493 -0.1175 -1.0753 0.0009 -0.6460 52 FE2 3d2+ -0.0177 0.0326 -0.0363 0.0313 -0.0230 -0.0007 -0.0180 -0.0701 0.0123 0.4209 53 FE2 3d2+ 0.0097 0.0080 0.0406 -0.0026 0.0191 0.0010 0.0460 0.2903 -0.0272 -0.9938 54 FE2 3d2+ 0.2027 -0.5979 0.1138 -1.3109 0.3230 -0.0090 0.0001 -0.2645 0.0081 1.0177 55 FE2 4f0 -0.0022 0.0002 -0.0028 0.0009 0.0000 -0.0055 -0.0032 0.0001 0.0020 -0.0003 56 FE2 4f1+ -0.0001 -0.0004 -0.0011 -0.0007 0.0027 0.0001 0.0001 0.0025 -0.0001 -0.0001 57 FE2 4f2+ 0.0000 0.0002 0.0006 0.0013 0.0007 0.0000 0.0001 0.0027 0.0002 -0.0007 58 FE2 4f3+ -0.0004 -0.0002 0.0007 0.0002 -0.0001 0.0001 0.0011 -0.0002 0.0003 -0.0001 59 H1 1s -0.0660 -0.1042 -0.0820 -0.0012 -0.0437 -0.0236 -0.0246 0.0859 0.0959 0.0311 60 H1 1s -1.0970 -1.8186 -1.0502 0.0434 -0.3870 1.0879 -0.1359 -0.0315 -0.0905 -0.1798 61 H23 1s -0.1275 0.1338 -0.0173 0.0286 0.0322 -0.0272 -0.0505 -0.0836 0.2268 -0.0383 62 H23 1s -2.2734 2.0073 -0.2029 0.2814 0.1481 2.2638 -0.2625 0.1100 -0.2497 0.1364 63 O1 1s -0.0402 -0.0413 -0.0322 0.0030 0.0571 -0.0441 -0.0210 0.0083 -0.0535 0.0112 64 O1 1s 0.4553 0.4505 0.2323 -0.2178 -1.1901 0.1699 0.0503 0.2471 0.0099 0.0155 65 O1 2px 0.0987 0.1758 0.0220 -0.0154 0.0217 -0.2110 0.0107 0.0613 -0.0018 0.0469 66 O1 2px 0.3239 0.6174 -0.0003 -0.0808 0.4020 -0.6279 -0.0658 -0.0277 -0.1029 0.0678 67 O1 2px 1.3699 2.4775 1.1856 -0.7355 -0.5513 -1.0619 0.2667 0.1645 -0.0608 -0.0299 68 O1 2pz 0.0750 -0.0726 -0.0476 -0.0255 -0.1139 0.0481 0.0676 0.0390 0.1044 -0.0089 69 O1 2pz 0.1919 -0.2056 -0.1796 -0.0684 -0.4388 0.1254 0.0490 -0.0490 -0.0272 -0.0010 70 O1 2pz -0.5228 0.0334 -1.8641 -1.1703 -0.1692 -0.0193 -0.8640 0.2799 0.3451 0.0014 71 O1 3d0 0.0104 0.0002 0.0083 0.0105 0.0050 0.0153 0.0062 0.0044 -0.0251 -0.0085 72 O1 3d1+ 0.0045 -0.0002 -0.0005 0.0043 0.0028 0.0018 0.0103 0.0291 0.0165 0.0139 73 O1 3d2+ 0.0017 -0.0066 -0.0085 0.0038 -0.0190 -0.0077 -0.0031 0.0255 0.0288 0.0093 74 O23 1s -0.0893 0.0332 0.0048 0.0213 -0.0517 -0.0962 -0.0425 0.0052 -0.0922 -0.0223 75 O23 1s 0.9107 -0.4089 -0.2712 0.1959 1.1281 0.5005 0.0740 -0.2434 0.0576 -0.0401 76 O23 2px -0.0979 0.0456 0.0995 0.1397 -0.0225 0.2154 0.0021 0.0127 0.0372 -0.2021 77 O23 2px -0.3302 0.1201 0.3111 0.4937 0.0149 0.6609 0.0571 0.0599 0.0329 0.2717 78 O23 2px -1.2333 1.6251 1.0289 0.5332 0.1853 1.1060 -0.2001 -0.0749 0.1578 0.6662 79 O23 2py -0.1897 0.1697 -0.0018 -0.1255 0.0094 0.3637 -0.0221 0.0675 -0.0505 0.1781 80 O23 2py -0.6690 0.5349 0.0746 -0.4452 0.3355 1.1380 0.1056 -0.0829 0.0804 -0.0769 81 O23 2py -2.7681 1.9435 -0.7215 -0.6284 -0.9729 1.7711 -0.3820 0.3373 0.0540 -0.4399 82 O23 2pz 0.1406 0.1107 -0.0415 0.0258 0.1052 0.1156 0.1306 -0.0584 0.1734 0.0296 83 O23 2pz 0.3537 0.3519 -0.1759 0.1262 0.3883 0.3161 0.1148 0.0479 -0.0835 -0.0171 84 O23 2pz -1.7323 0.5247 -4.1890 3.1062 -0.1797 0.0866 -1.9090 0.0609 0.6738 -0.2465 85 O23 3d2- 0.0012 0.0101 -0.0188 -0.0015 0.0292 -0.0092 -0.0085 -0.0186 0.0492 0.0157 86 O23 3d1- -0.0036 -0.0063 0.0124 0.0059 0.0021 -0.0027 -0.0112 0.0377 -0.0215 0.0190 87 O23 3d0 0.0149 -0.0043 -0.0035 -0.0115 -0.0057 0.0281 0.0104 -0.0035 -0.0491 0.0079 88 O23 3d1+ -0.0008 0.0058 0.0089 -0.0137 0.0058 -0.0015 -0.0071 -0.0006 -0.0233 -0.0097 89 O23 3d2+ -0.0041 -0.0078 -0.0075 -0.0054 0.0176 0.0063 0.0033 0.0195 -0.0334 0.0475 90 N12 1s 0.0001 -0.0379 0.0028 0.0007 0.0467 -0.0171 0.0256 0.0057 0.0875 -0.0186 91 N12 2px -0.0022 -0.0415 -0.0868 -0.0469 0.0268 -0.0405 -0.1039 0.0135 -0.3320 -0.0151 92 N12 2px 0.2107 0.0246 -0.9486 -1.4113 -0.5926 0.0699 0.1022 0.1719 0.4164 -0.2696 93 N12 2py 0.0310 0.0096 -0.0485 0.0958 0.0285 -0.0782 -0.2045 -0.0273 -0.6651 0.1010 94 N12 2py 0.6634 0.7102 -0.3195 1.4587 0.3636 0.2279 0.1135 0.0650 0.6484 -0.1825 95 N12 2pz -0.0583 -0.0483 0.0834 -0.0567 0.0665 -0.0470 -0.1017 -0.0623 -0.3947 0.0887 96 N12 2pz -0.7172 -0.0565 1.2817 -1.0760 0.5100 0.0004 0.3842 0.0220 0.8762 -0.0926 97 N3 1s -0.0035 0.0415 0.0007 -0.0051 -0.0442 -0.0134 0.0046 -0.0133 0.0151 0.0256 98 N3 2px -0.0139 -0.0376 0.0575 0.0146 0.0130 0.0323 0.0689 -0.0421 0.1812 0.0791 99 N3 2px -0.4596 0.1861 0.5068 0.3817 0.1454 -0.0513 0.0328 0.1171 -0.0174 -0.2368 100 N3 2pz -0.0494 -0.0112 0.0293 0.0549 -0.0709 -0.0397 -0.0523 0.1161 -0.1817 -0.1656 101 N3 2pz -0.2284 -0.6713 0.8035 0.5740 -0.2972 0.0168 0.1595 -0.2203 0.4038 0.3182 102 N45 1s 0.0158 -0.0213 -0.0087 0.0114 -0.0172 -0.0113 0.0890 -0.0922 -0.0141 0.0117 103 N45 2px 0.0747 -0.0117 0.0912 -0.0051 -0.0526 0.0684 -0.3729 0.0127 0.0422 -0.1150 104 N45 2px -0.0466 0.2392 0.3726 0.4919 -0.3456 -0.1653 0.5301 -0.7176 -0.2125 -0.1963 105 N45 2py 0.1377 -0.0234 0.1593 -0.1206 0.0410 0.1268 -0.6274 0.4899 0.0878 0.0334 106 N45 2py 0.1272 -0.0059 0.8305 -0.9211 0.2074 -0.2770 0.9937 -0.6409 -0.3827 0.4305 107 N45 2pz -0.0553 0.0408 -0.0199 -0.0066 -0.0129 -0.0616 0.3652 -0.3228 -0.1129 0.1003 108 N45 2pz 0.6827 -0.0438 0.5892 -0.5180 0.3234 0.2400 -0.6302 0.6599 -0.0350 0.0047 109 N6 1s 0.0057 0.0199 0.0046 -0.0062 0.0168 -0.0046 0.0534 0.0818 -0.0066 -0.0071 110 N6 2px -0.0664 -0.0149 -0.0651 0.0039 -0.0072 -0.0755 0.4157 0.3678 -0.0471 -0.0088 111 N6 2px -0.0268 0.1410 -0.3455 -0.1294 -0.0510 0.1514 -0.6323 -0.7417 0.1931 0.1967 112 N6 2pz -0.0188 -0.0233 -0.0156 0.0371 -0.0012 -0.0294 0.2059 0.2788 -0.0490 -0.0875 113 N6 2pz 0.3194 0.0542 0.2906 0.2668 -0.3132 0.1098 -0.4057 -0.6327 -0.0280 -0.0011 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8397 0.8828 0.9339 1.0653 1.1578 1.1734 1.1879 1.1994 1.2242 1.2648 1 FE1 1s -0.0251 0.0067 0.0021 -0.0016 0.0280 0.0254 -0.0025 -0.0076 -0.0029 0.0385 2 FE1 1s 0.0099 0.0416 0.0091 -0.0058 0.0919 0.0866 -0.0110 -0.0074 -0.0090 0.0927 3 FE1 1s -0.3904 -0.1013 -0.0138 0.0052 -0.0229 -0.0345 0.0125 -0.0634 -0.0021 0.0813 4 FE1 1s 2.1585 0.5432 0.0725 -0.0377 -0.9066 -0.6899 0.0870 0.3087 0.1521 0.1428 5 FE1 1s -0.4064 -0.2747 -0.0546 -0.0845 -2.2055 -2.0988 0.4681 -0.9875 0.2516 -1.0832 6 FE1 1s 0.1515 0.1645 0.0222 0.0232 0.2408 0.1240 0.0516 -0.2114 -0.0162 -0.1399 7 FE1 2px 0.0053 -0.0204 -0.0011 0.0011 -0.0059 0.0077 -0.0003 -0.0034 -0.0057 0.0004 8 FE1 2px 0.0401 -0.1527 -0.0081 0.0084 -0.0447 0.0584 -0.0027 -0.0258 -0.0437 0.0028 9 FE1 2px -0.0159 0.0773 0.0058 -0.0049 0.0287 -0.0338 0.0030 0.0168 0.0387 -0.0044 10 FE1 2px -0.0545 0.0167 0.2255 0.0772 -0.6732 0.5690 -0.9126 -0.2563 -0.7249 0.0348 11 FE1 2px -0.2017 0.7293 0.0703 0.2761 0.0287 -0.0462 0.3565 0.1109 0.1134 0.0173 12 FE1 2pz 0.0109 0.0054 0.0011 -0.0008 -0.0016 0.0015 -0.0011 0.0046 -0.0006 -0.0072 13 FE1 2pz 0.0813 0.0404 0.0080 -0.0063 -0.0117 0.0117 -0.0085 0.0350 -0.0044 -0.0548 14 FE1 2pz 0.0814 -0.0033 -0.0029 0.0038 0.0005 -0.0108 0.0011 0.0074 0.0037 -0.0532 15 FE1 2pz -1.9143 -0.3279 -0.0497 0.0242 0.4901 0.2972 0.0609 -0.6775 -0.0744 0.7234 16 FE1 2pz -0.8221 -0.4467 -0.0593 -0.0120 -0.0608 0.0312 -0.0923 0.1024 -0.0418 0.1871 17 FE1 3d0 0.3449 0.0643 0.0042 0.0053 0.2565 0.2156 -0.0141 -0.1649 -0.0398 0.3422 18 FE1 3d0 -0.5314 -0.1161 -0.0095 -0.0104 -0.6376 -0.5417 0.0437 0.3579 0.0969 -0.8086 19 FE1 3d0 1.4711 -0.0236 0.0024 -0.0289 0.7734 0.8811 -0.2973 0.2465 -0.1986 -0.1052 20 FE1 3d1+ -0.0265 0.0493 0.1222 -0.3558 -0.1398 0.1382 -0.0781 -0.0309 -0.1452 -0.0117 21 FE1 3d1+ 0.1129 -0.3099 -0.2731 0.6950 0.4538 -0.4356 0.2750 0.1114 0.4493 0.0145 22 FE1 3d1+ -0.1646 0.9809 0.4130 -0.8350 -0.0368 0.2276 0.6248 0.1610 0.0701 -0.1617 23 FE1 3d2+ 0.0060 -0.0362 0.0941 -0.4321 0.1285 -0.0748 0.1883 0.0461 0.0632 -0.0157 24 FE1 3d2+ -0.0655 0.2314 -0.1381 0.9732 -0.3995 0.2589 -0.5005 -0.1367 -0.2390 0.0468 25 FE1 3d2+ 0.0885 -0.1559 0.2213 -1.3419 -0.0488 0.2419 0.3422 0.0919 -0.2040 -0.1581 26 FE1 4f0 0.0043 0.0009 0.0002 -0.0002 -0.0076 -0.0063 0.0009 0.0023 0.0010 -0.0065 27 FE1 4f1+ -0.0002 -0.0003 0.0038 0.0004 0.0002 0.0004 -0.0001 0.0001 0.0003 0.0003 28 FE1 4f2+ -0.0002 -0.0005 0.0011 -0.0001 -0.0033 0.0027 -0.0007 -0.0008 -0.0031 0.0005 29 FE1 4f3+ -0.0042 -0.0005 0.0000 0.0001 -0.0024 -0.0027 0.0010 -0.0022 0.0004 0.0041 30 FE2 1s 0.0159 0.0040 0.0015 -0.0008 -0.0071 -0.0003 -0.0057 0.0423 0.0016 -0.0437 31 FE2 1s 0.0418 0.0104 0.0040 -0.0020 -0.0169 0.0034 -0.0187 0.1351 0.0050 -0.1231 32 FE2 1s 0.0418 0.0104 0.0025 -0.0015 -0.0195 -0.0157 0.0030 -0.0116 -0.0012 -0.0651 33 FE2 1s -1.2921 -0.0714 -0.0274 0.0239 -0.5810 -0.6822 0.2744 -0.6255 0.1465 1.1210 34 FE2 1s 0.3190 0.0902 0.0372 0.0464 1.9499 1.8941 -0.3891 0.4921 -0.3118 1.0991 35 FE2 1s -0.1493 -0.1355 -0.0181 -0.0094 -0.0406 0.0486 -0.1038 0.4143 0.0144 0.0824 36 FE2 2px 0.0004 -0.0057 0.0111 -0.0006 -0.0061 0.0066 -0.0019 -0.0019 -0.0001 0.0009 37 FE2 2px 0.0030 -0.0434 0.0851 -0.0044 -0.0470 0.0509 -0.0145 -0.0146 -0.0010 0.0068 38 FE2 2px -0.0030 0.0294 -0.0518 -0.0065 0.0365 -0.0382 0.0140 0.0123 0.0010 -0.0052 39 FE2 2px 0.0034 0.0892 -0.0865 0.0827 0.0040 -0.0019 -0.0648 -0.0182 0.1403 -0.0463 40 FE2 2px 0.0211 0.0005 -0.3712 0.0478 0.2179 -0.2990 0.0636 0.0682 -0.3351 0.0451 41 FE2 2pz 0.0069 0.0005 -0.0001 -0.0001 -0.0057 -0.0057 0.0011 -0.0023 0.0008 -0.0054 42 FE2 2pz 0.0528 0.0040 -0.0007 -0.0010 -0.0445 -0.0442 0.0083 -0.0182 0.0065 -0.0418 43 FE2 2pz -0.0391 -0.0019 0.0013 -0.0003 -0.0085 0.0025 -0.0072 0.0568 0.0016 -0.0481 44 FE2 2pz -0.9839 -0.0646 -0.0080 0.0279 0.4672 0.2660 0.1262 -0.8105 -0.0749 1.2677 45 FE2 2pz 0.1695 0.0177 0.0009 0.0122 0.4717 0.5475 -0.2271 0.8132 -0.0099 0.5776 46 FE2 3d0 0.3537 0.0405 0.0039 -0.0070 -0.1646 -0.1314 0.0156 0.0481 0.0165 -0.2130 47 FE2 3d0 -0.8700 -0.0950 -0.0082 0.0198 0.4651 0.3669 -0.0310 -0.2005 -0.0520 0.6774 48 FE2 3d0 0.1427 -0.1099 -0.0447 -0.0102 -0.2329 -0.3447 0.2011 -0.9456 -0.0181 -0.2420 49 FE2 3d1+ -0.0204 0.1165 -0.3348 -0.1527 -0.0361 0.0510 0.0210 -0.0011 -0.0187 -0.0056 50 FE2 3d1+ 0.0320 -0.2112 0.7140 0.3640 0.0860 -0.1369 -0.0735 0.0004 0.0158 0.0170 51 FE2 3d1+ -0.0443 0.4652 -0.2274 -0.2619 -0.1537 0.3709 0.5290 0.0929 0.1933 -0.1037 52 FE2 3d2+ 0.0358 -0.1080 -0.3020 -0.0312 0.0362 -0.0544 -0.0489 -0.0091 -0.0162 0.0045 53 FE2 3d2+ -0.0954 0.3255 0.6777 0.0745 -0.0915 0.1336 0.1238 0.0260 0.0137 -0.0116 54 FE2 3d2+ 0.1542 -0.8538 -0.5655 0.0472 0.3195 -0.5575 -0.5746 -0.0941 -0.0839 0.1005 55 FE2 4f0 -0.0001 -0.0003 0.0004 0.0000 -0.0072 -0.0057 0.0008 0.0032 0.0012 -0.0138 56 FE2 4f1+ -0.0003 0.0005 0.0016 -0.0021 -0.0005 0.0010 0.0032 0.0006 -0.0027 0.0002 57 FE2 4f2+ 0.0002 0.0002 0.0009 0.0000 0.0027 -0.0032 0.0004 0.0004 -0.0028 -0.0001 58 FE2 4f3+ -0.0006 0.0001 0.0001 -0.0001 -0.0008 0.0004 -0.0003 0.0035 0.0007 0.0019 59 H1 1s 0.0289 0.1806 0.0979 -0.0550 -0.6418 -0.1088 -0.4942 -0.2943 -0.0626 0.3493 60 H1 1s -0.1790 -0.1291 -0.3203 0.2922 1.7107 -0.0738 1.3423 0.7287 0.5103 -0.7532 61 H23 1s 0.1507 -0.0833 -0.0695 0.0010 -0.5439 -0.9015 0.7869 -0.2637 0.1758 0.8329 62 H23 1s -0.4477 -0.1393 0.2767 -0.2088 0.8057 2.3198 -1.9814 0.3565 -0.8315 -1.7841 63 O1 1s -0.0188 0.0164 0.0987 0.0419 -0.0229 0.0510 -0.0692 -0.0023 -0.0584 0.0723 64 O1 1s -0.3040 0.0428 0.1468 0.0282 0.0265 -0.2043 0.0682 -0.0330 0.1924 0.1853 65 O1 2px -0.0210 -0.0010 0.1322 0.0028 0.2722 -0.0535 0.1880 0.1616 0.0840 -0.2216 66 O1 2px 0.2484 0.1561 0.0586 0.0458 -0.6155 0.4182 -0.5406 -0.2773 -0.4468 0.2845 67 O1 2px 0.3049 -0.1614 0.4523 -0.0593 -1.0699 0.1375 -0.9458 -0.6285 -0.1709 0.3427 68 O1 2pz 0.0440 -0.0812 0.2093 0.0074 -0.0111 0.0717 0.0111 0.0728 -0.0667 0.0334 69 O1 2pz -0.2014 -0.0973 -0.0989 -0.0792 0.1908 -0.2677 0.2002 -0.0060 0.2447 -0.0562 70 O1 2pz 0.7707 -0.5135 -0.4518 0.5435 0.7376 0.3750 -0.6966 0.1059 -0.0356 0.1904 71 O1 3d0 -0.0044 -0.0025 0.0141 0.0607 0.0739 0.0170 0.0329 0.0035 0.0085 0.0274 72 O1 3d1+ -0.0242 -0.0195 0.0566 -0.0037 0.0037 0.0041 0.0053 -0.0059 0.0042 -0.0058 73 O1 3d2+ -0.0137 0.0216 0.0302 -0.0097 -0.0829 -0.0348 -0.0636 -0.0335 0.0030 0.0387 74 O23 1s -0.0098 -0.0553 -0.1050 -0.0357 0.0818 -0.0006 0.0496 0.0319 0.0561 0.1487 75 O23 1s -0.5698 -0.2900 -0.1722 -0.0379 -0.3657 -0.0844 -0.0021 -0.1689 -0.1741 0.4462 76 O23 2px 0.0669 -0.1758 -0.0101 0.0877 -0.0102 -0.1925 0.0606 -0.0787 -0.0267 0.2386 77 O23 2px -0.3654 0.2207 0.0533 0.0834 -0.1710 0.2527 -0.1966 0.0357 -0.0716 -0.2875 78 O23 2px -0.0240 -1.2809 0.3391 -1.0135 0.2045 0.7973 -0.8952 0.1179 -0.3359 -0.4800 79 O23 2py -0.0096 0.1291 0.1680 -0.0615 -0.0637 -0.3201 0.3093 -0.0783 0.1676 0.3992 80 O23 2py -0.5411 -0.1538 0.0162 0.0107 -0.3785 0.5942 -0.6130 -0.0629 -0.5384 -0.4538 81 O23 2py -0.5819 0.4390 0.3252 0.5831 0.3564 1.2285 -1.0380 0.4100 -0.1565 -0.7504 82 O23 2pz 0.0213 0.1628 -0.1900 -0.0192 0.0385 0.0060 -0.0616 0.1675 0.0874 0.0364 83 O23 2pz -0.4535 -0.1469 0.0569 0.0913 -0.2881 0.1184 -0.1529 -0.2390 -0.2639 -0.0504 84 O23 2pz 1.1571 1.2562 0.5946 -0.4926 1.1967 1.5073 0.3234 0.7070 -0.2225 0.0669 85 O23 3d2- -0.0177 -0.0055 -0.0055 -0.0607 -0.0885 -0.1049 0.1018 -0.0271 0.0009 0.0850 86 O23 3d1- 0.0541 -0.0411 0.0403 0.0231 -0.0234 0.0147 -0.0127 -0.0003 0.0000 0.0065 87 O23 3d0 -0.0071 -0.0092 -0.0174 -0.0534 0.0832 0.1122 -0.0552 -0.0209 -0.0279 0.0386 88 O23 3d1+ 0.0140 0.0433 0.0433 -0.0509 0.0182 -0.0240 0.0205 0.0140 0.0081 -0.0027 89 O23 3d2+ 0.0041 0.0182 0.0429 -0.1107 0.0540 0.0660 -0.0380 0.0214 -0.0294 -0.0540 90 N12 1s 0.0730 -0.0536 -0.0085 -0.0115 0.0029 0.0008 -0.0050 0.0046 0.0008 -0.0165 91 N12 2px -0.1880 0.0097 0.0014 0.1570 0.1223 -0.1050 -0.0745 -0.0473 -0.0872 0.0650 92 N12 2px 0.3908 -0.3907 -0.0793 0.2136 0.3217 -0.0227 0.0900 0.0577 0.2109 -0.0156 93 N12 2py -0.4188 0.2642 0.0369 -0.0459 0.0173 0.0672 0.1718 -0.1006 0.1050 0.2566 94 N12 2py 0.5597 -0.1991 0.0269 -0.3159 0.2188 0.3560 -0.1362 0.0650 -0.1605 -0.2393 95 N12 2pz -0.2974 0.1723 -0.0071 0.0954 -0.0812 -0.2073 0.0124 0.1292 0.0302 -0.1304 96 N12 2pz 0.4483 -0.2268 -0.0646 0.0463 0.0017 -0.0445 -0.1022 -0.1256 0.0100 0.1629 97 N3 1s 0.0042 0.0949 0.0139 0.0125 0.0015 -0.0007 0.0075 0.0056 0.0019 -0.0082 98 N3 2px 0.0357 0.3209 0.0644 -0.0498 -0.1553 0.0567 -0.0187 0.0405 -0.0270 -0.0025 99 N3 2px -0.0461 -0.3984 -0.0334 -0.1117 -0.0051 -0.2046 0.1174 0.0060 0.1064 -0.0250 100 N3 2pz -0.0517 -0.5755 -0.0515 -0.1234 -0.1994 0.0905 -0.1308 -0.0527 -0.0900 0.0730 101 N3 2pz 0.0422 1.0742 0.1744 0.0150 0.1073 -0.0855 0.3356 0.1008 0.1415 -0.0688 102 N45 1s -0.0138 -0.0260 0.0226 0.0032 -0.0040 0.0035 -0.0012 -0.0013 0.0155 0.0187 103 N45 2px 0.0457 0.0954 -0.0177 -0.0638 0.3440 -0.6175 -0.2916 0.3689 -0.9287 0.1217 104 N45 2px -0.0309 0.0919 0.1433 -0.0170 -0.4786 0.6107 0.4324 -0.2837 0.9368 -0.2144 105 N45 2py 0.0845 0.0740 -0.3451 0.0372 -0.3514 0.4796 0.3572 0.5022 0.1318 0.0735 106 N45 2py 0.0224 -0.4018 -0.0119 -0.0043 0.1153 -0.6238 -0.4766 -0.4589 -0.0289 -0.1443 107 N45 2pz -0.0002 -0.1417 0.1947 0.1525 -0.2352 0.2515 0.2145 0.9251 -0.2850 0.4375 108 N45 2pz 0.1740 0.0203 -0.0981 -0.0079 0.3034 -0.2823 -0.1825 -1.1237 0.0957 -0.5438 109 N6 1s -0.0135 0.0191 -0.0238 -0.0031 0.0027 -0.0068 -0.0010 0.0027 -0.0130 0.0113 110 N6 2px -0.0783 0.1072 -0.3070 0.0190 -0.0409 0.0697 0.3168 -0.1953 -0.4180 -0.0585 111 N6 2px 0.0659 -0.1948 0.0962 -0.0142 0.0992 0.0726 -0.3366 0.1185 0.4379 0.1049 112 N6 2pz -0.0215 0.0845 -0.2127 -0.1755 0.1124 -0.1785 -0.4545 0.3327 0.4108 0.2301 113 N6 2pz 0.1043 0.0094 0.1004 0.0162 -0.0966 0.2530 0.4581 -0.4550 -0.2658 -0.3301 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2699 1.2984 1.3356 1.3561 1.4006 1.4268 1.4835 1.5305 1.7022 2.1285 1 FE1 1s -0.0013 0.0023 0.0023 0.0008 -0.0020 0.0073 0.0003 0.0021 -0.0199 -0.0010 2 FE1 1s -0.0113 0.0073 -0.0021 0.0272 -0.0111 0.0172 -0.0005 0.0051 -0.1666 -0.0038 3 FE1 1s 0.0314 0.0027 0.0455 -0.1281 0.0334 0.0689 0.0098 0.0102 0.5551 0.0015 4 FE1 1s -0.0523 -0.1468 -0.2994 0.8093 -0.2110 -0.9061 -0.0944 -0.1457 -4.2286 0.0123 5 FE1 1s 0.2324 -0.2061 -0.2774 0.2456 0.5197 1.4943 0.1305 0.0082 0.8505 0.0262 6 FE1 1s 0.0087 -0.0611 -0.1289 0.2618 0.0550 0.1017 -0.0198 -0.0194 -0.1186 0.0024 7 FE1 2px -0.0252 -0.0192 -0.0003 0.0007 0.0254 -0.0080 -0.0193 0.0262 0.0004 -0.0442 8 FE1 2px -0.1924 -0.1468 -0.0021 0.0053 0.1947 -0.0611 -0.1477 0.2025 0.0031 -0.3487 9 FE1 2px 0.1527 0.1118 -0.0055 -0.0047 -0.1130 0.0312 0.1484 -0.1093 -0.0036 0.4318 10 FE1 2px -0.9574 -0.8569 -0.0288 0.0299 0.4886 -0.1194 0.3559 -0.1932 0.0221 -1.0216 11 FE1 2px -0.3499 -0.0681 0.4901 0.0420 -0.1008 0.0544 -0.3430 0.1469 -0.0216 -0.2239 12 FE1 2pz -0.0035 0.0036 0.0026 -0.0047 -0.0018 0.0085 0.0014 0.0030 0.0187 -0.0003 13 FE1 2pz -0.0263 0.0277 0.0201 -0.0357 -0.0135 0.0649 0.0108 0.0227 0.1459 -0.0022 14 FE1 2pz 0.0099 -0.0179 -0.0225 0.0365 0.0204 -0.0152 -0.0075 -0.0186 -0.1981 0.0026 15 FE1 2pz 0.1475 0.0169 0.1665 -0.4477 0.1521 0.5740 0.0608 0.0873 2.9264 -0.0123 16 FE1 2pz -0.0185 0.1465 0.2792 -0.5442 -0.1885 -0.4802 0.0255 0.0232 0.2836 -0.0050 17 FE1 3d0 0.0151 0.0292 0.0778 -0.1473 -0.0045 0.0023 0.0022 0.0083 0.1126 -0.0004 18 FE1 3d0 -0.0244 -0.0656 -0.1703 0.2958 0.0517 0.1189 0.0050 -0.0109 -0.1945 0.0016 19 FE1 3d0 -0.2068 0.3668 0.4979 -0.9614 -0.0858 0.0739 0.0386 0.0478 -2.0480 0.0000 20 FE1 3d1+ -0.1539 -0.1225 0.0824 0.0009 0.0349 0.0096 -0.2198 -0.2575 0.0067 -0.0219 21 FE1 3d1+ 0.6708 0.5195 -0.1875 0.0349 -0.2000 0.0151 0.5981 0.4196 -0.0147 0.1416 22 FE1 3d1+ 0.5481 -0.1431 0.5863 -0.0577 0.2083 -0.1272 -0.3958 -0.1919 -0.0076 0.1700 23 FE1 3d2+ 0.1812 -0.0255 -0.0330 -0.0209 -0.0012 -0.0263 0.1244 0.2434 -0.0056 0.0110 24 FE1 3d2+ -0.7381 -0.1202 0.1877 0.0738 0.1765 0.0147 -0.2676 -0.4789 0.0140 -0.0925 25 FE1 3d2+ 1.0340 -0.1087 0.8297 0.3074 0.2374 -0.1292 0.8083 -0.3046 0.0092 -0.3230 26 FE1 4f0 -0.0004 -0.0007 -0.0011 0.0025 -0.0008 0.0003 0.0002 0.0008 0.0113 0.0001 27 FE1 4f1+ 0.0029 0.0001 0.0008 0.0018 -0.0051 0.0017 0.0118 -0.0064 0.0001 -0.0002 28 FE1 4f2+ -0.0103 0.0010 0.0053 0.0021 0.0091 -0.0022 -0.0079 -0.0014 0.0005 -0.0097 29 FE1 4f3+ 0.0011 -0.0004 -0.0002 -0.0019 0.0026 0.0063 0.0002 0.0002 0.0106 0.0000 30 FE2 1s -0.0098 0.0023 -0.0080 0.0257 -0.0226 -0.0555 -0.0029 0.0005 0.0145 -0.0008 31 FE2 1s -0.0289 0.0061 -0.0248 0.0799 -0.0703 -0.1773 -0.0100 0.0014 0.0417 -0.0031 32 FE2 1s -0.0089 0.0056 -0.0018 0.0047 -0.0056 0.0055 0.0039 0.0003 0.0093 0.0026 33 FE2 1s 0.2875 -0.2899 -0.2019 0.3190 0.2377 0.2593 -0.0177 -0.0466 1.0633 -0.0026 34 FE2 1s -0.2042 0.3277 0.4994 -0.7453 -0.5177 -1.3283 -0.0809 0.0378 -0.3359 -0.0213 35 FE2 1s -0.0251 0.0431 0.0884 -0.1764 -0.0436 -0.1019 0.0077 0.0139 0.1559 -0.0043 36 FE2 2px -0.0156 -0.0015 -0.0024 0.0003 0.0192 -0.0057 -0.0029 0.0190 0.0007 0.1330 37 FE2 2px -0.1209 -0.0113 -0.0184 0.0020 0.1504 -0.0445 -0.0227 0.1489 0.0056 1.0725 38 FE2 2px 0.0959 -0.0006 0.0316 0.0047 -0.1418 0.0433 0.0784 -0.1888 -0.0053 -1.3273 39 FE2 2px 0.3982 0.1321 -0.0469 -0.0387 -0.0981 0.0108 -0.6238 0.3987 -0.0080 1.2360 40 FE2 2px -0.1841 0.0932 0.0526 0.0626 0.1305 -0.0205 0.0852 -0.0770 0.0059 0.3746 41 FE2 2pz 0.0006 -0.0007 -0.0012 0.0011 0.0027 0.0079 0.0007 0.0000 0.0083 -0.0008 42 FE2 2pz 0.0047 -0.0057 -0.0093 0.0083 0.0210 0.0620 0.0058 -0.0001 0.0661 -0.0064 43 FE2 2pz -0.0157 0.0048 -0.0073 0.0321 -0.0422 -0.1087 -0.0068 0.0007 -0.0213 0.0074 44 FE2 2pz 0.2104 -0.0681 0.1159 -0.3193 0.2186 0.4177 0.0019 0.0048 0.8132 -0.0058 45 FE2 2pz -0.0382 0.0312 0.1160 -0.2009 -0.0271 -0.1384 -0.0266 0.0098 0.0743 -0.0123 46 FE2 3d0 -0.0144 -0.0035 -0.0294 0.0527 -0.0010 0.0211 0.0027 0.0018 -0.0003 0.0002 47 FE2 3d0 0.0516 0.0113 0.1026 -0.1991 0.0253 0.0028 -0.0050 -0.0002 0.1370 -0.0022 48 FE2 3d0 0.1035 -0.0300 -0.0608 0.0906 -0.0239 -0.0472 0.0267 -0.0171 0.0967 0.0165 49 FE2 3d1+ 0.0299 -0.0014 0.0577 0.0284 -0.0033 0.0026 0.0798 -0.0936 0.0009 0.0002 50 FE2 3d1+ -0.1314 0.0083 -0.1645 -0.0820 0.0692 -0.0248 -0.3149 0.3522 -0.0027 -0.0001 51 FE2 3d1+ 0.6190 -0.0418 0.1713 -0.0820 -0.0861 -0.0245 -0.3841 0.0229 -0.0173 0.5629 52 FE2 3d2+ 0.0043 -0.0232 -0.0255 0.0029 -0.0462 0.0127 0.0811 -0.0109 0.0004 -0.0011 53 FE2 3d2+ -0.0647 0.0343 0.0622 -0.0234 0.1672 -0.0500 -0.2780 0.0778 -0.0022 -0.0050 54 FE2 3d2+ -0.0203 0.4409 -0.1798 0.1988 -0.2929 0.1612 0.1504 0.0052 0.0183 0.3123 55 FE2 4f0 -0.0005 -0.0003 -0.0018 0.0026 0.0018 0.0058 0.0001 0.0000 -0.0118 -0.0001 56 FE2 4f1+ -0.0007 -0.0008 0.0030 0.0011 -0.0026 0.0011 0.0081 -0.0130 0.0002 -0.0065 57 FE2 4f2+ -0.0006 -0.0038 -0.0010 -0.0008 -0.0035 0.0006 0.0126 -0.0074 -0.0001 -0.0041 58 FE2 4f3+ -0.0002 -0.0003 -0.0002 0.0016 -0.0022 -0.0061 -0.0002 -0.0001 0.0055 -0.0002 59 H1 1s 0.7725 0.1319 -0.1510 0.0029 -0.0942 -0.0146 0.2529 -0.0154 0.3547 -0.0288 60 H1 1s -1.1319 0.3138 0.4198 -0.2587 -0.3665 0.2854 -0.3937 -0.6023 0.8579 0.2871 61 H23 1s -0.5788 -0.2476 0.1860 -0.0900 0.1232 -0.0636 -0.2556 0.0197 0.7074 0.0227 62 H23 1s 0.6369 0.1488 -0.1878 -0.2065 0.1630 0.1327 0.4859 0.7875 1.7184 -0.2980 63 O1 1s -0.0163 -0.0493 -0.0807 -0.0654 0.0164 -0.0821 0.0375 -0.0213 -0.3129 -0.2289 64 O1 1s 0.4518 0.1946 -0.2286 -0.2143 0.0526 -0.1299 0.1283 0.4648 -0.1801 -0.2438 65 O1 2px 0.0204 0.1731 0.1253 -0.0255 -0.3538 0.1675 0.0016 -0.6034 0.5179 0.0399 66 O1 2px -0.7224 -0.6353 -0.1279 0.0961 0.7290 -0.3335 -0.3641 0.7676 -1.6626 -0.1514 67 O1 2px 0.8797 -0.1127 -0.4892 0.0197 0.0044 -0.1856 0.2462 0.2282 -0.6555 -0.2190 68 O1 2pz -0.2215 -0.2897 0.0224 0.2061 -0.1180 -0.5440 0.6916 -0.1144 0.0361 -0.0201 69 O1 2pz 0.6057 0.5819 -0.1393 -0.3988 0.1320 0.9414 -1.0925 0.4327 -0.0349 0.2319 70 O1 2pz -0.4908 -0.0191 -0.0543 0.2443 -0.4954 -0.4001 0.5032 0.0657 -0.5478 0.6967 71 O1 3d0 -0.0663 0.0113 0.0277 -0.0180 0.0287 -0.0138 -0.0335 0.0334 -0.0142 0.1567 72 O1 3d1+ 0.0068 -0.0088 -0.0112 -0.0106 0.0355 0.0569 -0.1126 0.0901 -0.0254 -0.1705 73 O1 3d2+ 0.1411 0.0443 -0.0117 0.0058 -0.0283 0.0131 0.0424 -0.0442 0.0870 0.1714 74 O23 1s 0.0396 0.0397 0.1117 0.0220 -0.0258 -0.1196 -0.0592 -0.0165 -0.6199 0.2233 75 O23 1s -0.3535 -0.1975 0.3739 -0.0937 -0.0338 -0.0475 -0.1352 -0.4884 -0.3133 0.2323 76 O23 2px 0.0318 -0.5825 -0.6539 -0.3435 -0.7379 0.1715 -0.1664 -0.3408 -0.5172 0.0925 77 O23 2px -0.2636 0.7504 1.1407 0.4668 1.2356 -0.2246 0.1831 0.3664 1.6760 -0.2211 78 O23 2px 1.2865 0.0978 -0.5721 0.0803 -0.5618 0.2835 0.7929 -0.0105 0.6771 -0.2628 79 O23 2py 0.1444 0.4131 0.4690 0.2858 0.1012 -0.0361 0.0604 -0.5825 -0.8762 0.0005 80 O23 2py -0.8377 -0.9624 -0.6298 -0.5856 0.0022 0.1382 -0.4259 0.8888 2.8654 -0.0744 81 O23 2py -0.0136 0.0038 -0.2054 -0.1106 0.3278 0.1237 -0.1378 0.3853 1.1397 -0.1153 82 O23 2pz 0.1047 0.3072 -0.1416 0.3131 -0.4502 -0.9735 -0.7526 0.0810 0.0677 0.0209 83 O23 2pz -0.4171 -0.5965 0.3617 -0.5282 0.8393 1.6955 1.2088 -0.3647 -0.0391 -0.2357 84 O23 2pz 0.1076 0.2681 0.1897 -0.1014 -0.1501 -1.2321 -0.6529 -0.0754 -1.1312 -0.7101 85 O23 3d2- -0.1029 -0.0906 -0.0080 -0.0370 0.0050 0.0077 -0.0643 0.0414 0.1464 0.0277 86 O23 3d1- -0.0144 0.0260 -0.0026 0.0162 -0.0138 -0.1107 -0.1269 0.0490 0.0423 0.0062 87 O23 3d0 0.0668 -0.0012 -0.0019 -0.0337 -0.0275 -0.0059 0.0294 -0.0370 -0.0268 -0.1562 88 O23 3d1+ 0.0128 -0.0403 -0.0038 -0.0233 -0.0462 -0.0629 -0.0122 0.0924 0.0199 -0.3385 89 O23 3d2+ 0.0543 -0.0357 -0.0425 -0.0284 -0.0660 0.0094 -0.0289 -0.0269 -0.0857 0.3889 90 N12 1s 0.0190 0.0205 -0.0049 0.0139 0.0175 0.0177 0.0057 -0.0111 -0.0175 0.0006 91 N12 2px 0.2875 -0.6540 0.7001 0.5556 -0.4212 0.1670 -0.1651 0.3034 0.0787 0.0530 92 N12 2px -0.2438 0.7296 -0.9420 -0.6552 0.3069 -0.0592 -0.0748 -0.1138 -0.2855 -0.0281 93 N12 2py -0.2709 0.2794 -0.6729 0.3848 -0.0365 0.0520 0.1448 0.0550 0.1498 -0.0441 94 N12 2py 0.4935 -0.1312 0.8053 -0.3032 0.2461 0.0007 0.2906 -0.1221 -0.5005 -0.0244 95 N12 2pz 0.1180 -0.0488 0.3269 -0.9993 0.0234 -0.4812 0.0630 0.0133 -0.0178 -0.0044 96 N12 2pz -0.0470 -0.0922 -0.7047 1.2761 -0.0539 0.3408 0.0613 0.0474 0.2959 -0.0424 97 N3 1s -0.0163 -0.0289 -0.0057 -0.0026 0.0014 0.0107 -0.0069 0.0063 -0.0078 -0.0003 98 N3 2px -0.3299 0.2876 0.1750 -0.1227 -0.5278 0.2248 0.1613 0.3638 -0.1242 -0.0132 99 N3 2px 0.5044 -0.0892 -0.1779 0.1805 0.4843 -0.2838 0.1356 -0.2667 0.3162 -0.0328 100 N3 2pz -0.1703 0.3164 0.1697 -0.0428 -0.2454 -0.0051 0.0113 0.0364 -0.0016 0.0039 101 N3 2pz 0.1629 -0.3695 -0.0611 0.3013 0.2794 -0.0374 -0.1715 -0.1335 0.1404 0.0432 102 N45 1s 0.0170 0.0041 0.0007 -0.0022 -0.0022 0.0113 -0.0015 -0.0012 0.0031 -0.0009 103 N45 2px -0.0835 0.1813 -0.0842 0.0552 0.0823 0.0136 0.0238 0.0205 0.0034 0.0278 104 N45 2px 0.1966 -0.3921 0.1282 -0.0729 -0.1105 -0.0779 0.0410 -0.1067 -0.0343 -0.1607 105 N45 2py 0.1095 -0.1279 0.0189 -0.0069 -0.0071 0.0319 0.0201 -0.0133 -0.0002 0.0570 106 N45 2py -0.0477 0.2680 -0.1083 0.1659 -0.1053 -0.0433 0.0176 -0.0081 -0.0302 0.0535 107 N45 2pz 0.2273 0.0094 -0.0389 -0.0174 0.0603 0.1601 -0.0418 0.0359 0.0507 -0.0378 108 N45 2pz -0.4015 0.0444 0.0230 0.1311 -0.1237 -0.4634 0.1383 -0.0709 -0.2082 -0.0794 109 N6 1s -0.0124 -0.0065 0.0006 -0.0032 0.0092 0.0029 0.0021 0.0009 0.0018 0.0009 110 N6 2px 0.0632 0.0107 -0.0046 -0.0110 -0.0011 -0.0291 0.0360 -0.0027 -0.0026 0.0636 111 N6 2px 0.0259 0.0439 0.0227 -0.0066 -0.0744 0.0956 0.0191 -0.0429 0.0268 -0.0427 112 N6 2pz -0.1891 -0.0912 0.0316 -0.0086 0.0729 0.0771 0.0359 -0.0384 0.0300 0.0337 113 N6 2pz 0.3599 0.0706 -0.0418 0.0106 -0.2001 -0.2275 -0.1353 0.0605 -0.1185 0.0987 Orbital 81 82 83 Energy 2.1668 2.1763 2.2143 1 FE1 1s -0.0367 -0.0016 0.0759 2 FE1 1s -0.1834 -0.0071 0.3577 3 FE1 1s 0.2944 0.0080 -0.4756 4 FE1 1s -1.0484 -0.0150 1.0755 5 FE1 1s -3.6459 0.0965 -0.6336 6 FE1 1s -0.4049 0.0094 -0.0136 7 FE1 2px -0.0011 -0.0565 -0.0015 8 FE1 2px -0.0088 -0.4470 -0.0121 9 FE1 2px 0.0115 0.5877 0.0159 10 FE1 2px -0.0068 -0.1328 -0.0078 11 FE1 2px -0.0012 -0.1035 0.0020 12 FE1 2pz 0.0672 0.0002 -0.0687 13 FE1 2pz 0.5314 0.0016 -0.5444 14 FE1 2pz -0.6259 -0.0021 0.6548 15 FE1 2pz 1.4065 -0.0091 -0.6523 16 FE1 2pz 1.0988 -0.0245 0.0341 17 FE1 3d0 -0.0249 -0.0008 0.0436 18 FE1 3d0 -0.0217 0.0065 -0.2218 19 FE1 3d0 -0.0025 -0.0209 0.6477 20 FE1 3d1+ 0.0001 0.0102 0.0001 21 FE1 3d1+ -0.0023 -0.0916 -0.0018 22 FE1 3d1+ 0.0053 -0.1087 0.0007 23 FE1 3d2+ 0.0010 0.0297 0.0003 24 FE1 3d2+ -0.0024 -0.0597 0.0001 25 FE1 3d2+ -0.0001 -0.1076 -0.0058 26 FE1 4f0 0.0025 0.0005 -0.0247 27 FE1 4f1+ -0.0002 -0.0159 -0.0005 28 FE1 4f2+ -0.0001 -0.0067 -0.0002 29 FE1 4f3+ 0.0147 0.0008 -0.0383 30 FE2 1s -0.0403 -0.0018 0.1237 31 FE2 1s -0.1609 -0.0073 0.4942 32 FE2 1s 0.1213 0.0060 -0.3986 33 FE2 1s -0.0193 0.0090 -0.3254 34 FE2 1s 4.0978 -0.0989 0.5161 35 FE2 1s 0.3592 -0.0069 -0.0493 36 FE2 2px -0.0009 -0.0724 -0.0012 37 FE2 2px -0.0074 -0.5853 -0.0098 38 FE2 2px 0.0085 0.6919 0.0113 39 FE2 2px -0.0005 -0.2055 -0.0010 40 FE2 2px 0.0018 -0.0338 0.0014 41 FE2 2pz 0.1326 -0.0039 0.0607 42 FE2 2pz 1.0713 -0.0312 0.4921 43 FE2 2pz -1.3356 0.0382 -0.5823 44 FE2 2pz 1.8266 -0.0313 -0.0812 45 FE2 2pz 1.2813 -0.0287 0.0456 46 FE2 3d0 -0.0089 0.0002 -0.0008 47 FE2 3d0 0.0646 -0.0004 -0.0438 48 FE2 3d0 0.6014 -0.0035 -0.1990 49 FE2 3d1+ -0.0011 -0.0822 -0.0018 50 FE2 3d1+ 0.0042 0.3019 0.0071 51 FE2 3d1+ 0.0068 -0.1151 0.0028 52 FE2 3d2+ -0.0011 -0.0359 -0.0012 53 FE2 3d2+ 0.0042 0.1391 0.0048 54 FE2 3d2+ -0.0093 -0.1255 -0.0070 55 FE2 4f0 -0.0083 0.0005 -0.0018 56 FE2 4f1+ 0.0000 -0.0119 -0.0002 57 FE2 4f2+ -0.0005 -0.0096 -0.0003 58 FE2 4f3+ 0.0006 0.0000 0.0031 59 H1 1s -0.1045 -0.2127 0.1488 60 H1 1s -0.0713 -0.1537 -0.1136 61 H23 1s -0.1962 0.2078 0.3131 62 H23 1s -0.1366 0.1695 -0.2289 63 O1 1s 0.2876 -0.2170 0.0806 64 O1 1s 0.4495 -0.0713 0.0158 65 O1 2px -0.0174 -0.2434 0.0638 66 O1 2px 0.1124 0.6022 -0.0877 67 O1 2px 0.0242 0.1790 0.2509 68 O1 2pz 0.0307 -0.0554 0.0571 69 O1 2pz 0.0431 0.0883 -0.1033 70 O1 2pz 0.3067 0.0319 0.2567 71 O1 3d0 0.1164 0.2796 -0.0746 72 O1 3d1+ -0.0465 -0.4660 0.3929 73 O1 3d2+ 0.1291 0.1929 -0.1779 74 O23 1s 0.5875 0.1912 0.1824 75 O23 1s 0.9012 0.0389 0.0437 76 O23 2px 0.0119 -0.1100 -0.0721 77 O23 2px -0.0990 0.2419 0.1068 78 O23 2px -0.0209 0.2652 -0.2563 79 O23 2py 0.0180 -0.2146 -0.1261 80 O23 2py -0.1652 0.5585 0.1897 81 O23 2py -0.0362 0.0820 -0.4331 82 O23 2pz 0.0660 0.0495 0.1189 83 O23 2pz 0.0753 -0.0824 -0.2163 84 O23 2pz 0.6273 -0.0755 0.5160 85 O23 3d2- 0.2154 -0.0003 -0.3136 86 O23 3d1- 0.0622 -0.4501 -0.7093 87 O23 3d0 0.2122 -0.2762 -0.1750 88 O23 3d1+ 0.0340 -0.0972 -0.4090 89 O23 3d2+ -0.1133 0.3680 0.1959 90 N12 1s -0.0012 0.0008 0.0016 91 N12 2px 0.0138 -0.0191 -0.0263 92 N12 2px 0.0849 0.1365 0.1065 93 N12 2py 0.0233 -0.0287 -0.0460 94 N12 2py 0.1440 -0.0695 0.1765 95 N12 2pz 0.0138 -0.0439 0.0110 96 N12 2pz -0.1196 0.0844 -0.1031 97 N3 1s -0.0006 -0.0009 0.0002 98 N3 2px -0.0160 -0.0420 0.0279 99 N3 2px -0.0825 0.0259 -0.1043 100 N3 2pz 0.0080 0.0385 0.0034 101 N3 2pz -0.0588 -0.0728 -0.0495 102 N45 1s -0.0047 -0.0017 -0.0016 103 N45 2px -0.0706 -0.0408 -0.0094 104 N45 2px -0.0406 0.1006 -0.0229 105 N45 2py -0.1214 -0.0354 -0.0152 106 N45 2py -0.0821 -0.0740 -0.0492 107 N45 2pz 0.0722 0.0431 0.0123 108 N45 2pz 0.1059 0.0020 -0.0264 109 N6 1s -0.0021 0.0015 -0.0005 110 N6 2px 0.0702 -0.0551 0.0078 111 N6 2px 0.0406 -0.0189 0.0235 112 N6 2pz 0.0339 -0.0458 0.0044 113 N6 2pz 0.0575 -0.0021 -0.0115 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.3314 -2.9329 -1.5258 -0.9042 -0.8761 -0.7798 -0.7657 -0.7089 -0.6918 -0.7835 1 FE1 2py -0.0001 0.1105 -0.0088 0.0116 -0.0030 0.0025 -0.0106 0.0001 0.0031 -0.0044 2 FE1 2py -0.0005 0.7311 -0.0609 0.0822 -0.0215 0.0176 -0.0753 0.0009 0.0217 -0.0325 3 FE1 2py 0.0001 0.3971 -0.0235 0.0372 -0.0159 0.0036 -0.0415 0.0024 0.0457 -0.0002 4 FE1 2py -0.0036 0.0068 0.0172 -0.0157 0.0670 -0.0483 0.0447 -0.0009 0.0046 0.0499 5 FE1 2py -0.0001 0.0008 -0.0006 -0.0173 -0.0286 0.0450 0.1109 -0.0126 -0.2730 -0.0703 6 FE1 3d2- 0.0000 0.0023 -0.0199 0.0436 -0.0075 0.0837 0.0019 -0.0038 -0.0184 0.5135 7 FE1 3d2- -0.0001 0.0005 -0.0102 0.0171 -0.0073 0.0575 0.0164 -0.0034 -0.0300 0.1520 8 FE1 3d2- 0.0048 -0.0003 -0.0055 0.0388 0.0404 -0.0111 0.0281 -0.0050 -0.1408 -0.0868 9 FE1 3d1- -0.0001 -0.0003 -0.0206 0.0653 -0.0132 0.0062 0.0013 -0.0023 -0.0517 0.7297 10 FE1 3d1- 0.0006 -0.0005 -0.0119 0.0319 -0.0123 0.0053 0.0134 -0.0025 -0.0589 0.2338 11 FE1 3d1- -0.0018 0.0005 0.0049 -0.0090 -0.0455 0.0745 0.0594 -0.0093 -0.2199 -0.1148 12 FE1 4f3- 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0002 0.0034 -0.0006 -0.0001 13 FE1 4f2- 0.0000 0.0006 0.0016 -0.0028 0.0004 -0.0027 -0.0004 0.0001 -0.0013 0.0002 14 FE1 4f1- 0.0000 -0.0040 0.0005 -0.0015 0.0001 0.0013 -0.0014 0.0000 -0.0005 -0.0011 15 FE2 2py -0.1129 -0.0001 -0.0023 0.0018 -0.0096 -0.0054 0.0053 0.0002 0.0014 -0.0001 16 FE2 2py -0.7507 -0.0008 -0.0162 0.0128 -0.0690 -0.0395 0.0386 0.0018 0.0101 -0.0010 17 FE2 2py -0.3811 -0.0004 -0.0034 -0.0034 -0.0458 -0.0082 0.0111 0.0010 0.0076 0.0013 18 FE2 2py 0.0031 0.0001 0.0259 -0.0271 0.0868 0.1170 -0.0851 -0.0111 -0.0836 -0.0327 19 FE2 2py -0.0003 -0.0001 -0.0016 0.0350 0.2238 -0.0288 -0.0594 0.0010 0.0398 0.0133 20 FE2 3d2- 0.0006 0.0000 -0.0066 0.0251 0.0624 -0.0166 0.0561 0.0010 0.0345 -0.0003 21 FE2 3d2- 0.0005 -0.0002 -0.0064 0.0167 0.0567 -0.0084 0.0340 0.0007 0.0266 0.0024 22 FE2 3d2- -0.0038 0.0001 -0.0025 0.0149 0.0480 0.0227 0.0608 -0.0060 -0.0710 -0.0428 23 FE2 3d1- 0.0013 0.0000 0.0129 -0.0663 -0.0864 0.0768 -0.0428 -0.0032 -0.0108 -0.0050 24 FE2 3d1- 0.0015 0.0006 0.0122 -0.0438 -0.0860 0.0486 -0.0187 -0.0013 -0.0073 -0.0006 25 FE2 3d1- 0.0005 -0.0002 0.0066 -0.0554 -0.1812 0.0840 0.0203 -0.0105 -0.0692 -0.0425 26 FE2 4f3- 0.0000 0.0000 0.0000 -0.0001 -0.0004 0.0001 0.0001 0.0009 -0.0001 0.0000 27 FE2 4f2- 0.0003 0.0000 -0.0005 0.0003 -0.0012 0.0001 0.0016 0.0000 0.0009 -0.0002 28 FE2 4f1- 0.0000 0.0000 0.0005 -0.0012 0.0006 0.0003 -0.0003 0.0000 0.0001 0.0000 29 H23 1s 0.0001 0.0005 -0.1603 -0.3186 0.0667 -0.0329 -0.0320 -0.0014 -0.0382 0.0652 30 H23 1s -0.0023 0.0020 -0.0184 -0.1507 -0.0819 -0.0401 -0.0538 0.0028 0.1221 0.1208 31 O1 2py -0.0001 0.0015 0.0028 -0.0502 0.0467 0.3528 0.2578 0.3521 0.1769 -0.0112 32 O1 2py -0.0008 0.0016 0.0016 -0.0382 0.0412 0.2842 0.1985 0.2999 0.1918 0.0022 33 O1 2py -0.0010 -0.0011 0.0009 -0.0224 -0.0951 0.0427 -0.0021 0.0932 0.1896 0.0572 34 O1 3d2- 0.0002 -0.0009 -0.0004 0.0014 -0.0002 0.0008 0.0010 0.0029 0.0000 -0.0010 35 O1 3d1- 0.0002 0.0005 0.0001 0.0000 -0.0011 -0.0009 -0.0006 0.0000 0.0014 0.0016 36 O23 1s -0.0002 0.0166 0.6254 -0.1000 0.0008 -0.0449 -0.0148 0.0048 0.0063 0.1012 37 O23 1s 0.0034 -0.0126 -0.7447 0.1578 -0.0656 0.0805 0.0280 -0.0038 0.1004 -0.2011 38 O23 2px 0.0007 -0.0081 0.0193 0.3864 -0.1032 -0.2369 -0.1841 0.6240 -0.1609 -0.0451 39 O23 2px 0.0010 -0.0032 0.0006 0.3141 -0.1004 -0.1972 -0.1424 0.5209 -0.1541 -0.0779 40 O23 2px 0.0013 0.0006 0.0104 0.0619 -0.0135 -0.0494 -0.0148 0.1436 -0.0757 -0.0554 41 O23 2py 0.0008 -0.0111 0.0412 0.5704 -0.0855 0.2302 0.1791 -0.3608 0.1579 -0.1017 42 O23 2py 0.0006 -0.0022 0.0095 0.4673 -0.0959 0.1667 0.1355 -0.3008 0.1854 -0.1303 43 O23 2py -0.0023 -0.0011 0.0209 0.0702 -0.1929 -0.0060 -0.0388 -0.0758 0.2681 0.0154 44 O23 2pz -0.0014 -0.0091 -0.0082 0.0268 -0.0605 0.5135 -0.5734 -0.0182 -0.1864 -0.0670 45 O23 2pz -0.0050 -0.0046 0.0004 0.0268 0.0167 0.4092 -0.4888 -0.0140 -0.1817 -0.0918 46 O23 2pz -0.0081 0.0014 0.0029 -0.0249 -0.1843 0.1730 0.0275 -0.0116 -0.2289 -0.1121 47 O23 3d2- 0.0005 -0.0010 -0.0226 -0.0144 0.0037 0.0006 -0.0018 -0.0039 0.0000 0.0129 48 O23 3d1- -0.0011 -0.0011 -0.0027 0.0016 0.0024 -0.0008 -0.0024 0.0006 0.0024 0.0111 49 O23 3d0 0.0008 -0.0005 0.0086 0.0144 -0.0047 0.0004 0.0056 -0.0003 0.0023 -0.0079 50 O23 3d1+ -0.0009 -0.0013 -0.0022 0.0011 0.0025 0.0018 -0.0013 -0.0007 -0.0004 0.0043 51 O23 3d2+ -0.0001 -0.0005 0.0125 0.0108 -0.0025 0.0004 0.0021 -0.0046 0.0003 -0.0087 52 N12 1s -0.0001 0.0019 -0.0001 0.0027 0.0006 0.0215 0.0545 -0.0060 -0.1271 -0.0211 53 N12 2px 0.0000 -0.0013 -0.0008 -0.0060 -0.0050 -0.0479 -0.1383 0.0201 0.3199 0.0628 54 N12 2px -0.0016 -0.0010 0.0032 -0.0118 0.0049 -0.0589 -0.1448 0.0058 0.3504 0.1167 55 N12 2py 0.0000 -0.0020 0.0002 -0.0118 -0.0076 -0.0927 -0.2303 0.0227 0.5486 0.1124 56 N12 2py -0.0006 -0.0037 -0.0069 -0.0052 -0.0057 -0.1114 -0.2981 0.0377 0.6946 0.2168 57 N12 2pz 0.0000 -0.0019 -0.0009 -0.0073 -0.0079 -0.0788 -0.2005 0.0214 0.4503 0.0907 58 N12 2pz 0.0004 -0.0021 -0.0020 -0.0038 -0.0036 -0.0973 -0.2109 0.0254 0.5613 0.1797 59 N3 2py 0.0000 0.0001 0.0008 -0.0007 0.0005 -0.0045 0.0044 0.0029 -0.0026 0.0017 60 N3 2py 0.0008 -0.0011 -0.0065 0.0082 -0.0053 -0.0029 -0.0253 -0.0038 0.0448 0.0067 61 N45 1s -0.0021 0.0000 -0.0006 0.0268 0.1336 -0.0090 -0.0139 0.0003 -0.0041 0.0009 62 N45 2px 0.0014 0.0000 0.0005 -0.0667 -0.3359 0.0175 0.0374 0.0010 0.0140 -0.0006 63 N45 2px 0.0034 0.0000 0.0017 -0.0599 -0.3110 0.0049 0.0101 0.0043 0.0327 0.0132 64 N45 2py 0.0023 0.0000 0.0012 -0.1143 -0.5748 0.0334 0.0580 -0.0020 0.0206 -0.0024 65 N45 2py 0.0054 -0.0003 -0.0016 -0.1376 -0.7260 0.0361 0.0836 -0.0036 0.0245 -0.0063 66 N45 2pz -0.0022 0.0000 -0.0006 0.0926 0.4714 -0.0207 -0.0490 0.0006 -0.0169 0.0009 67 N45 2pz -0.0016 0.0001 -0.0038 0.1017 0.4788 -0.0670 -0.0576 0.0062 0.0125 0.0184 68 N6 2py 0.0000 0.0000 0.0002 0.0008 0.0043 0.0014 -0.0034 0.0008 -0.0019 -0.0006 69 N6 2py -0.0006 -0.0002 -0.0022 -0.0147 -0.0839 0.0130 0.0323 -0.0007 -0.0160 -0.0144 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.2081 -0.8324 -1.2764 -0.1822 -0.1255 -0.0983 -0.0674 -0.0512 -0.0506 -0.0011 1 FE1 2py -0.0002 -0.0011 -0.0006 -0.0017 0.0012 -0.0021 -0.0019 -0.0014 0.0017 -0.0016 2 FE1 2py -0.0013 -0.0080 -0.0042 -0.0120 0.0088 -0.0153 -0.0139 -0.0104 0.0122 -0.0116 3 FE1 2py -0.0008 -0.0020 -0.0015 0.0069 -0.0074 -0.0092 -0.0134 -0.0035 0.0056 -0.0006 4 FE1 2py 0.0465 0.0231 0.0038 -0.3153 0.3605 0.2684 0.5348 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0.0000 -0.0031 0.0000 -0.0032 0.0024 -0.0022 -0.0048 -0.0038 0.0017 -0.0019 52 N12 1s -0.0022 0.0014 -0.0019 -0.0071 0.0081 -0.0093 -0.0008 -0.0028 0.0030 -0.0012 53 N12 2px 0.0036 0.0029 0.0045 0.0025 0.0349 -0.0247 0.0069 0.0074 -0.0073 0.0808 54 N12 2px 0.0031 -0.0060 0.0049 0.0134 0.1092 -0.1438 -0.0198 -0.0964 0.0412 0.4000 55 N12 2py 0.0087 -0.0047 0.0075 0.0146 0.0108 0.0097 0.0330 0.0270 -0.0294 0.0425 56 N12 2py 0.0138 -0.0063 0.0104 -0.0113 0.2631 -0.0345 0.1995 0.1299 -0.1090 0.2339 57 N12 2pz 0.0062 -0.0080 0.0052 0.0028 0.0330 0.0008 0.0330 0.0269 -0.0318 -0.0738 58 N12 2pz 0.0171 -0.0002 0.0097 -0.0273 0.2378 0.0262 0.1754 0.1598 -0.1658 -0.3685 59 N3 2py 0.0012 -0.0047 -0.0002 0.0048 -0.0222 0.0227 0.0091 0.0046 -0.0058 -0.0390 60 N3 2py 0.0036 0.0017 0.0008 -0.0118 0.0444 0.0947 0.1135 0.0902 -0.1440 -0.1870 61 N45 1s 0.0290 0.0034 -0.0005 -0.0362 0.0012 0.0046 -0.0086 0.0158 -0.0156 -0.0510 62 N45 2px -0.0820 -0.0077 -0.0029 -0.0535 -0.0900 -0.1312 0.0753 0.2760 0.1751 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39 O23 2px -0.1082 0.3493 0.1304 -0.0422 -0.0238 0.2722 0.0464 -0.1978 0.3075 -0.7195 40 O23 2px 0.3404 -1.6332 -0.3357 -0.4074 1.0527 -1.5665 1.2630 -0.6188 0.1141 -2.2350 41 O23 2py -0.0318 -0.0862 0.0248 -0.0507 0.1466 0.0309 -0.0106 -0.1847 0.0912 -0.2665 42 O23 2py -0.0339 -0.2222 0.0814 -0.0927 0.4076 0.0866 0.0064 -0.4631 0.2991 -0.9119 43 O23 2py -0.1359 1.2098 -0.7995 1.0571 -1.8178 0.6349 -0.3116 -2.3324 -0.6240 -3.7464 44 O23 2pz 0.0034 0.0633 -0.1718 0.0416 -0.0900 -0.0208 0.0595 0.0730 -0.1075 -0.1286 45 O23 2pz 0.0793 0.1495 -0.3942 0.0849 -0.2686 -0.1090 0.0632 0.1251 -0.3168 -0.3949 46 O23 2pz 0.7990 -1.3223 3.0198 2.0009 1.7470 2.0097 2.2394 0.4399 -2.3805 0.2837 47 O23 3d2- 0.0006 0.0056 -0.0007 0.0037 0.0010 0.0085 0.0001 -0.0154 0.0085 -0.0147 48 O23 3d1- -0.0036 0.0050 -0.0076 -0.0061 -0.0034 -0.0103 -0.0001 -0.0043 0.0073 -0.0021 49 O23 3d0 0.0079 0.0015 0.0030 -0.0005 -0.0074 -0.0035 0.0139 0.0041 -0.0063 -0.0005 50 O23 3d1+ -0.0074 -0.0026 -0.0025 -0.0073 -0.0105 0.0001 0.0088 -0.0055 0.0113 0.0021 51 O23 3d2+ 0.0022 0.0092 0.0030 0.0033 -0.0107 0.0040 -0.0063 -0.0057 -0.0153 0.0112 52 N12 1s 0.0104 0.0025 0.0084 -0.0154 -0.0032 -0.0089 0.0309 -0.0790 0.0061 0.0648 53 N12 2px 0.1581 -0.1066 -0.0600 -0.2369 -0.1223 0.1574 -0.0194 -0.0019 0.0307 0.0090 54 N12 2px 0.4261 -0.2447 -0.1120 -0.7817 -0.5269 0.6923 -0.1702 0.5793 -0.0122 -0.3436 55 N12 2py -0.0498 0.1560 -0.1603 0.0625 0.2387 -0.0030 0.1022 -0.0090 -0.0269 0.0465 56 N12 2py -0.0920 0.3773 -0.4394 0.3339 0.9950 0.0184 0.3173 0.7133 -0.3902 -0.5009 57 N12 2pz -0.1347 -0.0993 0.1180 0.1565 -0.1861 -0.0566 -0.0734 -0.0695 0.0977 0.0068 58 N12 2pz -0.3154 -0.2270 0.1585 0.5362 -0.8007 -0.3272 -0.7414 0.2775 0.2340 -0.9112 59 N3 2py -0.1153 -0.0969 -0.1137 0.0250 -0.0023 0.2135 0.0418 -0.0049 -0.0493 0.0206 60 N3 2py -0.3224 -0.2351 -0.2969 0.0492 0.0189 0.8676 0.1784 -0.1500 -0.2329 0.0715 61 N45 1s 0.0499 0.0119 -0.0186 0.0366 0.0083 0.0294 -0.0085 0.0284 0.0947 0.0259 62 N45 2px -0.0501 0.0524 0.0574 -0.0390 0.0303 0.0738 -0.1194 -0.0271 0.0236 0.0224 63 N45 2px -0.2945 0.2465 -0.0016 -0.3313 0.1484 0.0977 -1.2199 -0.3479 -0.4191 0.0751 64 N45 2py 0.0074 -0.0263 -0.0242 -0.0329 0.0030 -0.0563 0.0216 -0.0047 0.0541 0.0219 65 N45 2py -0.2239 -0.0985 -0.1063 -0.4320 -0.0564 -0.4180 0.0848 -0.0855 -0.5091 -0.2030 66 N45 2pz 0.0822 0.0382 -0.0476 -0.0398 -0.0107 -0.0216 -0.0136 0.0353 -0.1634 -0.0269 67 N45 2pz 0.6882 0.2206 -0.4417 0.2346 -0.0602 0.0475 -0.6254 -0.0424 -0.1706 0.1101 68 N6 2py 0.0194 0.0611 0.0010 -0.0077 -0.0790 0.0118 0.0961 0.0235 -0.0028 0.0005 69 N6 2py 0.0332 0.1993 0.1750 -0.0247 -0.3641 0.0737 1.0383 0.2635 0.0838 -0.1474 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2989 0.4045 0.6686 0.7859 0.8558 0.9334 1.0669 1.1762 1.1863 1.1882 1 FE1 2py -0.0035 -0.0139 0.0018 -0.0028 0.0213 0.0016 0.0004 0.0093 0.0039 0.0051 2 FE1 2py -0.0253 -0.1016 0.0131 -0.0207 0.1595 0.0121 0.0030 0.0704 0.0298 0.0388 3 FE1 2py -0.0321 -0.1683 -0.0066 0.0226 -0.0716 -0.0049 -0.0033 -0.0417 -0.0159 -0.0211 4 FE1 2py 0.5387 2.7683 0.3507 -0.2123 -0.1002 0.2049 0.1696 0.1350 0.7217 0.9344 5 FE1 2py 0.1183 0.8626 -0.2453 0.2852 -0.7809 -0.0358 0.3208 0.0615 -0.2421 -0.3191 6 FE1 3d2- -0.0737 -0.0109 -0.0252 -0.0145 -0.0106 -0.1016 0.4573 -0.0242 0.1120 0.1453 7 FE1 3d2- -0.1372 -0.0143 0.0619 -0.0420 0.2269 0.1746 -1.0543 0.0038 -0.3207 -0.4169 8 FE1 3d2- 3.1724 -1.9802 0.1869 -0.2199 -0.3023 -0.2220 1.3934 -0.4374 -0.0405 -0.0597 9 FE1 3d1- 0.0662 -0.0356 -0.0026 0.1185 -0.0956 0.1109 -0.3343 0.1081 0.1076 0.1400 10 FE1 3d1- 0.1111 -0.0400 0.0310 -0.2913 0.4377 -0.2219 0.6180 -0.3145 -0.3422 -0.4436 11 FE1 3d1- -2.8413 -1.8142 -0.1604 0.1653 -0.8180 0.2941 -0.8356 0.5162 -0.1262 -0.1607 12 FE1 4f3- -0.0008 -0.0004 0.0000 0.0000 -0.0006 0.0003 -0.0002 0.0004 -0.0010 0.0010 13 FE1 4f2- 0.0001 -0.0072 0.0003 -0.0015 -0.0002 -0.0008 -0.0007 -0.0022 -0.0009 -0.0012 14 FE1 4f1- -0.0010 -0.0012 0.0020 0.0024 -0.0008 0.0036 0.0009 0.0000 0.0001 0.0002 15 FE2 2py -0.0009 0.0100 -0.0160 0.0031 0.0030 0.0114 -0.0003 0.0059 0.0034 0.0042 16 FE2 2py -0.0065 0.0747 -0.1213 0.0237 0.0230 0.0873 -0.0023 0.0454 0.0266 0.0323 17 FE2 2py 0.0060 0.0358 0.0910 -0.0180 -0.0173 -0.0533 -0.0074 -0.0337 -0.0213 -0.0262 18 FE2 2py -0.2830 -1.6257 -0.5543 0.1491 -0.0581 -0.0991 0.0768 -0.0222 0.0523 0.0750 19 FE2 2py 0.0042 -0.5752 0.4607 -0.4229 0.0663 -0.3439 0.0389 -0.2394 -0.1978 -0.2411 20 FE2 3d2- 0.0009 0.0234 0.0567 -0.4247 -0.1390 0.2933 0.0376 0.0768 0.0015 0.0015 21 FE2 3d2- 0.0227 -0.0254 -0.2665 1.0083 0.3780 -0.6505 -0.0943 -0.1882 -0.0025 -0.0025 22 FE2 3d2- -0.9732 -0.1920 0.3044 -1.0429 -0.7004 0.4712 -0.0139 0.8136 0.0335 0.0376 23 FE2 3d1- 0.0088 -0.0314 -0.2365 -0.2704 -0.0855 -0.3461 -0.1460 0.0604 0.0168 0.0224 24 FE2 3d1- 0.0057 0.0601 0.7380 0.6035 0.1411 0.7370 0.3503 -0.1680 -0.0394 -0.0530 25 FE2 3d1- -1.1833 -1.4854 -1.0194 -0.6663 -0.2887 -0.2739 -0.2593 0.6320 -0.0282 -0.0351 26 FE2 4f3- -0.0004 0.0000 -0.0004 0.0000 -0.0002 0.0000 -0.0002 0.0004 0.0025 -0.0022 27 FE2 4f2- 0.0016 -0.0009 -0.0030 0.0008 -0.0003 -0.0010 0.0003 0.0030 0.0015 0.0022 28 FE2 4f1- 0.0017 0.0027 0.0025 0.0001 -0.0008 0.0016 -0.0020 0.0020 -0.0012 -0.0015 29 H23 1s -0.0693 0.0593 -0.1497 -0.0624 0.2399 -0.1137 0.0224 0.1089 -0.7885 -1.0186 30 H23 1s -0.8017 0.4811 0.0756 0.3068 -0.1933 0.4894 -0.3146 0.1776 2.1930 2.8462 31 O1 2py -0.1172 0.0015 -0.0148 -0.1479 0.1538 -0.0344 0.0413 -0.0216 0.0915 0.0164 32 O1 2py -0.4054 -0.0518 0.0646 0.1502 -0.1307 -0.0014 0.0569 -0.0278 -0.1267 -0.0608 33 O1 2py -0.7678 0.4449 -0.1659 0.4981 0.6646 0.1563 -0.7247 0.0211 0.0573 0.2083 34 O1 3d2- -0.0085 -0.0166 -0.0047 -0.0285 0.0129 -0.0184 0.0733 -0.0087 -0.0035 0.0051 35 O1 3d1- 0.0030 0.0008 -0.0114 -0.0120 -0.0356 0.0061 -0.0331 -0.0098 -0.0198 -0.0125 36 O23 1s -0.0317 -0.0914 -0.0062 -0.0272 0.0622 -0.1653 -0.0775 -0.0071 -0.0896 -0.1138 37 O23 1s 0.0777 2.0583 -0.4634 0.0103 0.1682 -0.2574 -0.0099 0.1575 0.0807 0.1103 38 O23 2px 0.0932 0.0122 0.0679 0.1667 -0.1544 0.1481 -0.0503 -0.0373 -0.1401 -0.3432 39 O23 2px 0.3928 0.3449 -0.0924 -0.0568 -0.0326 0.0280 0.0589 0.2327 0.4420 0.7302 40 O23 2px 0.6396 -1.0329 0.2912 -0.4875 -0.4762 0.2636 0.6250 0.0643 0.5430 0.9422 41 O23 2py -0.0680 0.0029 0.0871 -0.0095 0.0320 0.1854 0.0048 -0.0954 -0.3285 -0.3269 42 O23 2py -0.1315 0.4921 -0.0343 0.1992 -0.3092 0.0454 0.2057 0.3339 0.7751 0.9095 43 O23 2py -0.4374 -0.8084 0.2007 0.1758 0.5032 0.7864 -0.3616 0.1416 1.4538 1.7500 44 O23 2pz -0.0774 0.1852 -0.0763 0.0144 -0.1531 -0.3702 -0.0157 -0.0975 -0.0175 -0.0230 45 O23 2pz -0.1844 0.7379 0.0729 0.0048 -0.0804 0.1326 0.2005 0.2114 0.3283 0.4270 46 O23 2pz -2.2158 0.6128 -0.2063 -0.0836 -1.0221 0.6751 -0.9028 0.8482 -0.1944 -0.2685 47 O23 3d2- -0.0019 0.0172 -0.0413 -0.0277 0.0316 -0.0478 0.0449 0.0271 -0.0781 -0.1105 48 O23 3d1- -0.0038 0.0044 0.0390 0.0122 -0.0038 0.0914 -0.0232 0.0071 0.0008 -0.0119 49 O23 3d0 0.0225 -0.0110 -0.0068 0.0153 0.0019 -0.0264 -0.0988 0.0145 0.0669 0.0865 50 O23 3d1+ -0.0055 0.0016 0.0358 0.0209 0.0386 0.0459 0.0245 0.0152 0.0018 0.0251 51 O23 3d2+ -0.0088 -0.0282 0.0188 -0.0165 -0.0033 0.0070 0.0576 -0.0260 0.0564 0.0567 52 N12 1s 0.0183 0.0817 0.0144 -0.0357 0.1517 -0.0049 -0.0258 -0.0013 0.0064 0.0085 53 N12 2px -0.0832 0.0280 -0.0566 0.1275 -0.4986 0.0109 -0.0255 0.0972 0.0254 -0.1810 54 N12 2px -1.4124 0.5316 0.0859 -0.1858 0.4772 0.0451 -0.3437 0.0893 0.1008 0.2037 55 N12 2py -0.0054 0.0500 -0.0670 0.1411 -0.6534 0.0179 0.1025 -0.0295 -0.1314 -0.0540 56 N12 2py -0.0094 -0.0715 0.2701 -0.5001 1.0982 0.0237 -0.2165 -0.0103 0.0036 -0.0320 57 N12 2pz 0.0594 0.0808 -0.1346 0.1665 -0.5460 -0.0421 0.1818 -0.1459 -0.1132 -0.1408 58 N12 2pz 1.2647 0.5817 0.1552 -0.3146 1.0334 -0.0701 0.0171 -0.1144 0.1765 0.2259 59 N3 2py 0.0713 0.0050 0.0163 -0.0381 0.1036 0.0007 0.0662 -0.0940 0.0751 -0.0083 60 N3 2py 1.2297 -0.4847 0.0638 -0.0890 0.1404 -0.0262 0.1938 -0.0889 -0.1329 -0.1480 61 N45 1s -0.0191 -0.0334 -0.1448 0.0180 0.0290 0.0429 0.0045 0.0123 0.0057 0.0054 62 N45 2px 0.0424 0.0347 0.4627 0.0263 -0.0536 -0.3454 0.0474 0.7210 -0.7727 0.5794 63 N45 2px 0.5186 0.1306 -0.5546 0.4134 0.2573 0.0333 -0.0123 -0.7445 0.6226 -0.3832 64 N45 2py 0.0134 -0.0230 0.5290 -0.0882 -0.1264 -0.4309 -0.0059 0.0957 0.2163 -0.6210 65 N45 2py 0.0782 -0.1857 -1.2753 0.2640 0.2173 0.1737 -0.0237 0.0237 -0.0625 0.5896 66 N45 2pz 0.0100 -0.0207 -0.5156 0.1726 0.1109 0.3668 0.2772 0.7662 -0.1993 -0.2460 67 N45 2pz 0.4768 0.4999 1.0990 -0.0306 -0.0324 -0.1577 -0.0155 -0.8248 0.0938 0.1133 68 N6 2py -0.0317 -0.0366 -0.1319 -0.0648 -0.0186 0.0834 -0.0471 -0.5642 -0.5527 0.2237 69 N6 2py -0.4131 -0.1986 -0.1557 -0.2257 -0.1141 0.0590 0.0005 0.6462 0.4263 -0.1533 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2254 1.2719 1.2750 1.3232 1.3481 1.3545 1.3729 1.4802 1.5202 2.1304 1 FE1 2py -0.0044 -0.0123 -0.0316 -0.0032 -0.0078 -0.0064 0.0161 0.0096 0.0345 -0.0423 2 FE1 2py -0.0338 -0.0943 -0.2411 -0.0249 -0.0598 -0.0492 0.1236 0.0736 0.2663 -0.3343 3 FE1 2py 0.0293 0.0730 0.1868 0.0267 0.0404 0.0330 -0.0732 -0.1055 -0.1618 0.4142 4 FE1 2py -0.7292 -0.5056 -1.3099 -0.1863 -0.1598 -0.1594 0.2450 -0.3821 -0.1617 -1.0093 5 FE1 2py 0.1900 -0.0553 -0.1904 -0.3300 -0.2858 -0.1674 -0.0073 0.3225 0.1329 -0.2283 6 FE1 3d2- -0.0527 -0.0607 -0.1477 0.0494 -0.0783 -0.0310 0.0446 0.1723 -0.2222 -0.0100 7 FE1 3d2- 0.1956 0.2692 0.6815 -0.0233 0.3228 0.1666 -0.2168 -0.3425 0.4151 0.0872 8 FE1 3d2- 0.3294 -0.3758 -0.8111 0.5625 0.6258 0.3369 0.1923 0.8251 0.3996 0.3322 9 FE1 3d1- -0.1483 -0.0732 -0.1911 -0.0766 -0.0817 -0.0622 0.0836 0.2498 -0.2119 -0.0236 10 FE1 3d1- 0.4413 0.3140 0.8116 0.2690 0.1939 0.1832 -0.3016 -0.6174 0.2884 0.1456 11 FE1 3d1- -0.0153 0.2254 0.5212 -0.5986 -0.2875 -0.2912 0.2994 0.3024 -0.1044 0.1633 12 FE1 4f3- 0.0000 0.0124 -0.0046 -0.0003 0.0000 0.0012 0.0008 0.0003 0.0000 -0.0005 13 FE1 4f2- 0.0020 0.0031 0.0087 -0.0018 0.0097 0.0044 -0.0072 -0.0067 -0.0009 0.0087 14 FE1 4f1- 0.0003 0.0008 0.0020 -0.0006 0.0004 0.0010 -0.0057 -0.0090 -0.0093 0.0002 15 FE2 2py 0.0011 -0.0056 -0.0152 0.0062 -0.0068 -0.0038 0.0145 -0.0033 0.0211 0.1339 16 FE2 2py 0.0084 -0.0431 -0.1181 0.0479 -0.0531 -0.0296 0.1135 -0.0258 0.1660 1.0802 17 FE2 2py -0.0067 0.0339 0.0916 -0.0536 0.0364 0.0212 -0.1140 -0.0227 -0.2141 -1.3366 18 FE2 2py 0.0931 0.1459 0.4053 -0.0061 0.1137 0.0537 -0.0166 0.5527 0.4955 1.2400 19 FE2 2py -0.3085 -0.0467 -0.1254 0.1130 -0.1483 -0.0507 0.0646 -0.0779 -0.0598 0.3829 20 FE2 3d2- 0.0144 0.0049 0.0108 0.0029 -0.0359 -0.0232 0.0558 0.0670 0.0287 0.0013 21 FE2 3d2- -0.0120 0.0088 0.0263 0.0003 0.0969 0.0730 -0.1998 -0.2202 -0.1408 0.0052 22 FE2 3d2- 0.0457 -0.0374 -0.0959 -0.4813 0.0197 -0.1659 0.3827 0.0132 0.0576 -0.3144 23 FE2 3d1- -0.0194 0.0101 0.0214 -0.0224 -0.0517 -0.0213 -0.0260 -0.0618 -0.1068 0.0019 24 FE2 3d1- 0.0216 -0.0437 -0.1014 0.0824 0.1206 0.0445 0.1323 0.2394 0.4102 -0.0061 25 FE2 3d1- 0.1233 0.2139 0.5563 -0.3101 0.0688 -0.0356 0.0045 0.3247 0.0863 0.5663 26 FE2 4f3- -0.0001 0.0041 -0.0013 0.0001 0.0003 -0.0006 0.0001 0.0003 0.0000 -0.0002 27 FE2 4f2- 0.0032 0.0006 0.0018 0.0025 -0.0031 -0.0012 0.0035 0.0107 0.0096 0.0038 28 FE2 4f1- -0.0024 -0.0002 -0.0008 -0.0015 -0.0019 -0.0007 -0.0028 -0.0054 -0.0146 -0.0062 29 H23 1s 0.3770 -0.3807 -1.0079 -0.2275 -0.2380 -0.1835 0.3265 0.3981 0.0947 0.0339 30 H23 1s -1.4841 0.3038 0.8322 0.2800 0.2223 0.1574 -0.2248 -0.9904 1.1760 -0.4921 31 O1 2py -0.0819 -0.6342 0.0038 -0.1668 0.5992 0.3446 -0.1756 0.1405 -0.0170 0.0465 32 O1 2py 0.1399 0.8967 0.1141 0.2291 -0.9594 -0.5308 0.2669 -0.2668 -0.0582 -0.0900 33 O1 2py -0.1798 -0.3495 0.6660 0.1124 0.2858 0.1005 -0.5136 -0.3319 -0.2132 -0.1028 34 O1 3d2- 0.0167 0.0162 0.0162 0.0308 -0.0456 -0.0224 0.0051 -0.0342 0.0001 -0.2055 35 O1 3d1- 0.0018 0.0071 0.0041 -0.0400 0.0192 0.0301 -0.0023 -0.0333 0.0221 -0.1812 36 O23 1s 0.1160 0.0413 0.0813 -0.0223 -0.1400 -0.0409 -0.0851 0.0895 0.0194 0.3947 37 O23 1s -0.2467 -0.2737 -0.7639 -0.2562 -0.4393 -0.2044 -0.1059 0.4063 -0.7916 0.4235 38 O23 2px 0.1668 -0.7785 0.6841 0.0345 -0.6415 -0.0630 0.0433 0.0211 -0.5624 0.0005 39 O23 2px -0.5103 0.7284 -1.6819 -0.1540 0.8679 0.0325 0.1378 0.3077 0.8907 -0.0707 40 O23 2px -0.1823 -0.9449 0.3593 0.1175 0.1243 -0.1998 0.2253 0.0356 0.4314 -0.0887 41 O23 2py 0.1461 0.5735 -0.0765 -0.1051 0.3900 0.0895 -0.3721 0.3336 -1.0153 0.0897 42 O23 2py -0.6308 -1.1884 -0.9948 -0.0348 -0.8205 -0.3443 0.9015 -0.0223 1.4385 -0.2928 43 O23 2py -0.6751 0.8455 0.7000 0.3491 0.6218 0.5171 -0.5009 -0.6025 0.2900 -0.3808 44 O23 2pz 0.1075 0.1838 0.4892 0.2808 0.0537 0.0640 0.1504 1.2031 0.3597 0.0321 45 O23 2pz -0.3963 -0.4698 -1.2469 -0.5469 -0.3340 -0.2486 -0.1136 -1.8428 -0.9781 -0.3965 46 O23 2pz -0.1683 0.2862 0.6809 -0.2402 -0.0445 -0.2279 0.8608 0.7257 0.0620 -1.2329 47 O23 3d2- 0.0407 -0.0752 -0.1708 -0.0210 -0.0482 -0.0231 0.0632 0.0249 0.0822 -0.3510 48 O23 3d1- 0.0045 -0.0043 0.0032 -0.0141 0.0351 -0.0201 0.0167 0.1245 0.1794 -0.3220 49 O23 3d0 -0.0440 0.0273 0.0750 -0.0035 0.0444 0.0263 -0.0588 -0.0385 -0.0685 -0.2615 50 O23 3d1+ 0.0003 0.0043 -0.0081 0.0206 -0.0343 0.0394 0.0297 0.1075 0.0767 0.0171 51 O23 3d2+ -0.0048 0.0341 0.1280 0.0414 -0.0360 0.0132 -0.0248 -0.0542 -0.0464 -0.0312 52 N12 1s -0.0034 0.0155 0.0379 0.0307 -0.0201 -0.0035 0.0065 -0.0083 -0.0174 0.0010 53 N12 2px 0.1763 -0.2381 -0.1339 0.8283 0.5198 -0.6546 -0.2239 -0.1370 0.0286 -0.0421 54 N12 2px -0.2099 0.3337 0.3432 -0.7141 -0.6494 0.3976 0.1748 -0.3137 -0.1446 -0.0249 55 N12 2py 0.0695 0.0227 -0.2031 -0.1845 -0.3406 0.6040 -0.7267 0.0081 0.3136 0.0054 56 N12 2py 0.0477 0.1036 0.5275 0.3609 0.3184 -0.4336 0.6718 -0.3093 -0.2250 -0.0580 57 N12 2pz -0.0080 0.1032 0.2636 -0.6738 0.4322 -0.1273 0.7472 -0.1719 0.0181 -0.0054 58 N12 2pz -0.0504 -0.1104 -0.2528 0.7647 -0.0795 0.2731 -0.7280 -0.0923 0.0980 -0.0727 59 N3 2py -0.1082 -0.0341 0.1029 -0.4940 -0.0401 -0.6503 -0.4729 0.1388 0.1466 0.0403 60 N3 2py 0.1963 0.0170 -0.1245 0.5508 0.2676 0.6261 0.4209 0.1049 0.0004 -0.0097 61 N45 1s 0.0184 0.0096 0.0245 0.0015 0.0037 0.0041 -0.0109 0.0054 -0.0018 -0.0011 62 N45 2px 0.1034 -0.0914 0.0991 -0.1017 0.0786 -0.0933 -0.0411 -0.0290 -0.0189 0.0580 63 N45 2px -0.0369 0.1483 -0.0271 0.2618 -0.1041 0.1493 -0.0769 0.0456 -0.0122 0.0486 64 N45 2py -0.8330 0.0734 -0.0134 0.0903 -0.0396 0.0610 0.0139 -0.0618 -0.0006 0.0958 65 N45 2py 0.8670 -0.0405 0.1475 -0.1391 0.0787 -0.0380 -0.1411 0.0022 -0.1227 -0.1088 66 N45 2pz -0.6380 0.1093 0.2787 0.0750 0.0543 0.0469 -0.0649 0.0482 0.0705 -0.0617 67 N45 2pz 0.4027 -0.2006 -0.5287 0.0642 -0.1823 -0.0788 0.1129 -0.1947 -0.1326 -0.1585 68 N6 2py -0.4812 -0.0810 -0.0211 0.1709 -0.0232 -0.0468 0.0109 -0.0059 0.0182 -0.0016 69 N6 2py 0.4444 0.0918 0.0073 -0.3334 0.0622 0.0230 0.0313 -0.0382 -0.0540 -0.0984 Orbital 51 52 Energy 2.1776 2.2410 1 FE1 2py -0.0574 -0.0014 2 FE1 2py -0.4536 -0.0111 3 FE1 2py 0.5966 0.0141 4 FE1 2py -0.1557 -0.0171 5 FE1 2py -0.1064 -0.0037 6 FE1 3d2- -0.0297 -0.0019 7 FE1 3d2- 0.0593 0.0073 8 FE1 3d2- 0.1172 0.0074 9 FE1 3d1- 0.0090 0.0013 10 FE1 3d1- -0.0878 -0.0030 11 FE1 3d1- -0.1013 0.0056 12 FE1 4f3- 0.0002 -0.0268 13 FE1 4f2- 0.0066 0.0005 14 FE1 4f1- -0.0159 -0.0003 15 FE2 2py -0.0697 0.0001 16 FE2 2py -0.5641 0.0004 17 FE2 2py 0.6657 -0.0012 18 FE2 2py -0.1795 0.0096 19 FE2 2py -0.0230 0.0023 20 FE2 3d2- 0.0365 0.0004 21 FE2 3d2- -0.1413 -0.0020 22 FE2 3d2- 0.1252 0.0036 23 FE2 3d1- -0.0820 -0.0019 24 FE2 3d1- 0.3020 0.0065 25 FE2 3d1- -0.0979 0.0057 26 FE2 4f3- -0.0001 -0.0008 27 FE2 4f2- 0.0096 0.0001 28 FE2 4f1- -0.0119 -0.0002 29 H23 1s 0.3661 0.0081 30 H23 1s 0.2667 0.0059 31 O1 2py 0.0074 0.0106 32 O1 2py -0.0410 -0.0013 33 O1 2py 0.1039 -0.1233 34 O1 3d2- -0.1981 0.5842 35 O1 3d1- 0.0773 -0.0427 36 O23 1s 0.3701 -0.0100 37 O23 1s 0.1118 -0.0258 38 O23 2px -0.2165 0.0128 39 O23 2px 0.5553 0.0136 40 O23 2px 0.0732 -0.2074 41 O23 2py -0.3614 -0.0143 42 O23 2py 0.8844 0.0115 43 O23 2py 0.3235 0.1266 44 O23 2pz 0.0931 0.0038 45 O23 2pz -0.1572 -0.0126 46 O23 2pz -0.1034 -0.0051 47 O23 3d2- -0.3777 -0.5754 48 O23 3d1- -0.6528 0.0341 49 O23 3d0 -0.4877 -0.0046 50 O23 3d1+ -0.4602 -0.0916 51 O23 3d2+ 0.0102 -0.9898 52 N12 1s 0.0014 0.0001 53 N12 2px -0.0297 -0.0195 54 N12 2px -0.0625 0.0540 55 N12 2py -0.0526 0.0101 56 N12 2py 0.0682 -0.0319 57 N12 2pz -0.0740 -0.0013 58 N12 2pz 0.1306 -0.0002 59 N3 2py 0.0000 -0.0103 60 N3 2py 0.0868 0.0351 61 N45 1s -0.0027 0.0000 62 N45 2px -0.0358 -0.0109 63 N45 2px -0.0804 0.0273 64 N45 2py -0.0834 0.0061 65 N45 2py 0.0060 -0.0187 66 N45 2pz 0.0773 0.0005 67 N45 2pz -0.0020 -0.0024 68 N6 2py -0.0103 -0.0068 69 N6 2py 0.0716 0.0192 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 27 u2uduu uuuu 0.540274 0.291896 38 u2uudu uuuu 0.195855 0.038359 79 u2uuud uuuu 0.445747 0.198690 80 u2uuuu duuu -0.363806 0.132355 81 u2uuuu uduu -0.310797 0.096595 83 u2uuuu uudu -0.355065 0.126071 86 u2uuuu uuud -0.316093 0.099915 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.11 19.24 Integral section 0.00 0.00 Orbital transfm. 0.20 0.58 3-part. density 5.14 5.66 Integral section 1.23 5.94 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 473 484 Cond nr: .99E+10 .10E+11 CPU sec: 1765.6 1838.8 3604.4 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .34E+06 .51E+06 CPU sec: 0.1 0.1 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .12E+06 .19E+04 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 504 496 Cond nr: .16E+11 .87E+10 CPU sec: 1862.7 1801.6 3664.4 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .12E+07 .89E+06 CPU sec: 3.0 2.2 5.2 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .71E+03 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .71E+03 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .54E+06 .41E+06 CPU sec: 0.1 0.1 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.8 1.5 CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 3631.6 3642.8 7274.4 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916883 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.001724-0.051049-0.008606-0.190779-0.138178-0.107158-0.198374-0.776595-1.469015 0.014061 2 0.001700-0.051300-0.008732-0.190398-0.138548-0.107518-0.198559-0.776977-1.470333 0.004321 3 0.001692-0.051259-0.008731-0.190448-0.138457-0.107517-0.198534-0.776861-1.470115 0.000994 4 0.001694-0.051249-0.008732-0.190477-0.138469-0.107531-0.198531-0.776866-1.470160 0.000362 5 0.001693-0.051244-0.008732-0.190487-0.138463-0.107533-0.198528-0.776855-1.470148 0.000063 6 0.001693-0.051244-0.008732-0.190485-0.138462-0.107532-0.198527-0.776855-1.470144 0.000014 7 0.001693-0.051244-0.008732-0.190485-0.138462-0.107532-0.198527-0.776855-1.470144 0.000003 8 0.001693-0.051244-0.008732-0.190485-0.138462-0.107532-0.198527-0.776855-1.470144 0.000004 9 0.001693-0.051244-0.008732-0.190485-0.138462-0.107532-0.198527-0.776855-1.470144 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00083847 0.00085460 0.00169307 VJTIP -0.00000222 0.00000275 0.00000052 VJTIM -0.01514395 -0.03610095 -0.05124490 ATVX -0.00647728 -0.00225451 -0.00873179 AIVX -0.10964550 -0.08083912 -0.19048462 VJAIP -0.04078269 -0.03451507 -0.07529776 VJAIM -0.03395844 -0.02920628 -0.06316472 BVATP -0.01600592 -0.00558622 -0.02159213 BVATM -0.03406710 -0.05187264 -0.08593975 BJATP -0.06015153 -0.03174463 -0.09189617 BJATM -0.07042472 -0.03620644 -0.10663116 BJAIP -0.31717543 -0.18730740 -0.50448283 BJAIM -0.12666114 -0.14571098 -0.27237211 Summed: -0.82965746 -0.64048689 -1.47014435 Reference energy: -303.4711361471 E2 (Non-variational): -1.4701443533 Shift correction: -0.0296793160 E2 (Variational): -1.4998236692 Total energy: -304.9709598163 Residual norm: 0.0000000700 Reference weight: 0.72470 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1162636715 One Inactive Excited: -0.3873188833 Two Inactive Excited: -0.9665617985 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.73187772 0.00000057 0.00000025 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.71579808 0.00000142 0.00000175 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.68725131 -0.00000137 -0.00000222 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.68237293 0.00000064 0.00000031 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.67027375 0.00000074 0.00000035 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.65910755 0.00000130 0.00000148 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.64286982 0.00000385 0.00000588 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.63100685 0.00000145 0.00000177 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.61884413 0.00000413 0.00000446 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.60171814 -0.00000676 -0.00000869 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.60085310 -0.00000329 -0.00000300 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.54021722 -0.00000090 -0.00000076 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.45830581 0.00000058 0.00000079 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.44771074 -0.00000299 -0.00000375 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.43668107 0.00000024 -0.00000002 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.39432570 -0.00000059 -0.00000088 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.39260782 0.00000128 -0.00000040 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.38786876 0.00000061 -0.00000071 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.38602620 0.00000080 -0.00000028 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.38049568 -0.00000199 -0.00000513 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.37826151 -0.00000190 -0.00000447 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.37444806 0.00000074 -0.00000149 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.34938885 0.00000026 0.00000033 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.34897957 0.00000386 0.00000585 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.34857732 0.00000405 0.00000666 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.34806588 0.00000239 0.00000393 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.33113153 0.00003971 0.00004853 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.32879690 0.00002749 0.00003400 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.32624067 0.00000621 0.00000738 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.30110341 0.00000340 0.00000482 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.30095871 0.00001227 0.00001352 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.30094250 0.00005912 0.00007341 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.30092955 -0.00002780 -0.00003339 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.30034533 0.00000085 0.00000056 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.30002024 -0.00000261 -0.00000461 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.29875182 0.00000000 0.00000038 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.29860576 0.00000222 0.00000267 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.29822586 0.00000111 0.00000066 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.29593005 0.00000266 0.00000312 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.29353424 0.00000408 0.00000547 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.29078571 0.00000292 0.00000392 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.29035420 0.00000229 0.00000322 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.28963869 0.00000303 0.00000438 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.28583135 0.00000414 0.00000581 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.28144056 0.00000370 0.00000581 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.28119994 0.00000142 0.00000205 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.27910989 0.00000435 0.00000556 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.27789673 0.00000060 0.00000235 0.00000000 VJTU 1 Mu1.0049 In1.007 -0.27503190 -0.00000175 -0.00000279 0.00000000 VJTU 1 Mu1.0050 In1.007 -0.26757650 -0.00000052 0.00000064 0.00000000 VJTU 1 Mu1.0051 In1.007 -0.26332605 -0.00000073 -0.00000038 0.00000000 VJTU 1 Mu1.0052 In1.007 -0.25258413 -0.00000626 -0.00000837 0.00000000 VJTU 1 Mu1.0053 In1.007 -0.25097830 0.00000069 -0.00000067 0.00000000 VJTU 1 Mu1.0054 In1.007 -0.24975971 -0.00000525 -0.00000609 0.00000000 VJTU 1 Mu1.0055 In1.007 -0.24829175 0.00002915 0.00003200 0.00000000 VJTU 1 Mu1.0056 In1.007 -0.24781048 -0.00000480 -0.00000505 0.00000000 VJTU 1 Mu1.0057 In1.007 -0.24690758 -0.00000316 -0.00000666 0.00000000 VJTU 1 Mu1.0058 In1.007 -0.24680409 -0.00000557 -0.00000911 0.00000000 VJTU 1 Mu1.0059 In1.007 -0.24614633 0.00000087 0.00000225 0.00000000 VJTU 1 Mu1.0060 In1.007 -0.24513446 -0.00000028 0.00000102 0.00000000 VJTU 1 Mu1.0061 In1.007 -0.24480301 -0.00000061 -0.00000107 0.00000000 VJTU 1 Mu1.0062 In1.007 -0.24339459 0.00000291 0.00000361 0.00000000 VJTU 1 Mu1.0063 In1.007 -0.24221113 -0.00000674 -0.00000890 0.00000000 VJTU 1 Mu1.0064 In1.007 -0.24124237 -0.00000511 -0.00000778 0.00000000 VJTU 1 Mu1.0065 In1.007 -0.24047120 0.00000456 0.00000556 0.00000000 VJTU 1 Mu1.0066 In1.007 -0.23860642 -0.00000529 -0.00000598 0.00000000 VJTU 1 Mu1.0067 In1.007 -0.23504088 -0.00000190 -0.00000476 0.00000000 VJTU 1 Mu1.0068 In1.007 -0.23371992 -0.00000051 -0.00000184 0.00000000 VJTU 1 Mu1.0069 In1.007 -0.23296361 -0.00000444 -0.00000477 0.00000000 VJTU 1 Mu1.0070 In1.007 -0.23250403 0.00000472 0.00000595 0.00000000 VJTU 1 Mu1.0071 In1.007 -0.23231412 -0.00000137 -0.00000300 0.00000000 VJTU 1 Mu1.0072 In1.007 -0.23085959 0.00000430 0.00000761 0.00000000 VJTU 1 Mu1.0073 In1.007 -0.23044228 -0.00021758 -0.00022485 0.00000005 VJTU 1 Mu1.0074 In1.007 -0.23044016 -0.00002637 -0.00003007 0.00000000 VJTU 1 Mu1.0075 In1.007 -0.23038660 -0.00004591 -0.00004896 0.00000000 VJTU 1 Mu1.0076 In1.007 -0.23034246 -0.00001985 -0.00001972 0.00000000 VJTU 1 Mu1.0077 In1.007 -0.22971139 -0.00001214 -0.00001083 0.00000000 VJTU 1 Mu1.0078 In1.007 -0.22724155 -0.00000270 -0.00000288 0.00000000 VJTU 1 Mu1.0079 In1.007 -0.22660542 0.00000192 0.00000200 0.00000000 VJTU 1 Mu1.0080 In1.007 -0.22347565 0.00000120 0.00000172 0.00000000 VJTU 1 Mu1.0081 In1.007 -0.21796677 -0.00000122 -0.00000020 0.00000000 VJTU 1 Mu1.0082 In1.007 -0.21556822 0.00000333 0.00000294 0.00000000 VJTU 1 Mu1.0083 In1.007 -0.20655174 0.00000501 0.00000440 0.00000000 VJTU 1 Mu1.0084 In1.007 -0.20259969 -0.00000942 -0.00000792 0.00000000 VJTU 1 Mu1.0085 In1.007 -0.20164910 0.00001140 0.00001054 0.00000000 VJTU 1 Mu1.0086 In1.007 -0.20123691 0.00000843 0.00000842 0.00000000 VJTU 1 Mu1.0087 In1.007 -0.19209657 -0.00000251 -0.00000263 0.00000000 VJTU 1 Mu1.0088 In1.007 -0.18614545 0.00001227 0.00001407 0.00000000 VJTU 1 Mu1.0089 In1.007 -0.18396843 -0.00000733 -0.00000588 0.00000000 VJTU 1 Mu1.0090 In1.007 -0.18246599 -0.00000328 -0.00000516 0.00000000 VJTU 1 Mu1.0091 In1.007 -0.18142947 0.00000677 0.00000670 0.00000000 VJTU 1 Mu1.0092 In1.007 -0.18066476 -0.00000125 -0.00000121 0.00000000 VJTU 1 Mu1.0093 In1.007 -0.17895936 0.00000175 -0.00000100 0.00000000 VJTU 1 Mu1.0094 In1.007 -0.17765073 -0.00000862 -0.00000831 0.00000000 VJTU 1 Mu1.0095 In1.007 -0.17575264 0.00000436 0.00000437 0.00000000 VJTU 1 Mu1.0096 In1.007 -0.17017281 0.00000004 0.00000024 0.00000000 VJTU 1 Mu1.0097 In1.007 -0.16864594 0.00000036 0.00000050 0.00000000 VJTU 1 Mu1.0098 In1.007 -0.16240570 -0.00001244 -0.00001120 0.00000000 VJTU 1 Mu1.0099 In1.007 -0.15365086 -0.00003874 -0.00003863 0.00000000 VJTU 1 Mu1.0100 In1.007 -0.15294567 -0.00003815 -0.00003749 0.00000000 VJTU 1 Mu1.0101 In1.007 -0.14955317 -0.00000652 -0.00000727 0.00000000 VJTU 1 Mu1.0102 In1.007 -0.14865367 0.00000889 0.00001020 0.00000000 VJTU 1 Mu1.0103 In1.007 -0.14747467 -0.00000638 -0.00000938 0.00000000 VJTU 1 Mu1.0104 In1.007 -0.14585590 -0.00001140 -0.00001397 0.00000000 VJTU 1 Mu1.0105 In1.007 -0.14346087 -0.00000296 -0.00000490 0.00000000 VJTU 1 Mu1.0106 In1.007 -0.13428588 0.00000972 0.00002733 0.00000000 VJTU 1 Mu1.0107 In1.007 -0.13114063 -0.00002392 -0.00003904 0.00000000 VJTU 1 Mu1.0108 In1.007 -0.12874026 -0.00000827 -0.00000467 0.00000000 VJTU 1 Mu1.0109 In1.007 -0.12216350 -0.00000239 -0.00000174 0.00000000 VJTU 1 Mu1.0110 In1.007 -0.11821907 -0.00000029 -0.00000066 0.00000000 VJTU 1 Mu1.0111 In1.007 -0.10021292 0.00001168 0.00001100 0.00000000 VJTU 1 Mu1.0112 In1.007 -0.09954563 0.00002194 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0.00000700 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 -0.13183778 -0.00000015 0.00000003 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 -0.11462255 -0.00003909 -0.00003779 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 -0.08199424 -0.00000611 -0.00000385 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 -0.01366783 -0.00003100 -0.00000366 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.05641137 0.00007947 -0.00002748 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.007 0.25983793 -0.00000185 0.00001786 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.007 0.27791336 -0.00000586 0.00001004 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.008 -0.23741074 -0.00000248 0.00001020 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.008 -0.22571877 0.00000258 -0.00000174 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.008 -0.18692541 0.00000509 -0.00000956 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.008 -0.17453230 0.00000067 0.00000424 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.008 -0.14783810 -0.00000053 0.00000582 0.00000000 VJTIP 2 Mu2.0006 In2.004 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VJTIP 2 Mu2.0008 In2.004 In1.009 -0.59921528 0.00001857 0.00007026 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.009 -0.52913608 -0.00011355 -0.00012421 0.00000001 VJTIP 2 Mu2.0010 In2.004 In1.009 -0.32570952 0.00000938 0.00001403 0.00000000 VJTIP 2 Mu2.0011 In2.004 In1.009 -0.30763409 0.00000629 -0.00000316 0.00000000 VJTIP 2 Mu2.0012 In2.004 In1.009 -0.23976619 -0.00001215 -0.00001676 0.00000000 VJTIP 2 Mu2.0013 In2.004 In1.009 -0.23896788 0.00005992 0.00009038 0.00000001 VJTIP 2 Mu2.0014 In2.004 In1.009 -0.22346335 0.00003901 0.00008052 0.00000000 VJTIP 2 Mu2.0015 In2.004 In1.009 -0.20627069 -0.00014401 -0.00015528 0.00000002 VJTIP 2 Mu2.0016 In2.004 In1.009 -0.19525739 -0.00006053 -0.00006716 0.00000000 VJTIP 2 Mu2.0017 In2.004 In1.009 -0.19247444 0.00010683 0.00012672 0.00000001 VJTIP 2 Mu2.0018 In2.004 In1.009 -0.17725367 0.00003128 0.00003681 0.00000000 VJTIP 2 Mu2.0019 In2.004 In1.009 -0.17447826 -0.00049860 -0.00044448 0.00000022 VJTIP 2 Mu2.0020 In2.004 In1.009 -0.16875087 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0.00020301 -0.00017451 -0.00000004 VJTIP 2 Mu2.0014 In2.008 In1.008 0.15084285 -0.00009067 0.00008121 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.008 0.16803551 -0.00021222 0.00022032 -0.00000005 VJTIP 2 Mu2.0016 In2.008 In1.008 0.17904882 -0.00052278 0.00056433 -0.00000030 VJTIP 2 Mu2.0017 In2.008 In1.008 0.18183177 0.00053999 -0.00058787 -0.00000032 VJTIP 2 Mu2.0018 In2.008 In1.008 0.19705254 0.00022806 -0.00026368 -0.00000006 VJTIP 2 Mu2.0019 In2.008 In1.008 0.19982795 -0.00005498 0.00006144 0.00000000 VJTIP 2 Mu2.0020 In2.008 In1.008 0.20555533 0.00048500 -0.00058603 -0.00000028 VJTIP 2 Mu2.0021 In2.008 In1.008 0.21692577 0.00000190 0.00000082 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.008 0.25097733 0.00002242 -0.00003453 0.00000000 VJTIP 2 Mu2.0023 In2.008 In1.008 0.25387947 0.00003386 -0.00003334 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.009 -1.00219880 0.00000081 0.00000047 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.99050683 -0.00003517 -0.00002744 0.00000000 VJTIP 2 Mu2.0003 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In1.010 -0.97351879 0.00000101 0.00000020 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.94682458 -0.00000454 -0.00000384 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.92960936 0.00000208 0.00000403 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 -0.89698105 0.00000777 0.00000796 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 -0.82865463 -0.00000025 -0.00000002 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 -0.75857544 0.00001206 0.00001395 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.010 -0.55514888 0.00000452 0.00000703 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.010 -0.53707345 0.00002657 0.00002978 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.010 -0.46920554 -0.00023547 -0.00030485 0.00000007 VJTIP 2 Mu2.0013 In2.008 In1.010 -0.46840723 -0.00009234 -0.00012063 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.010 -0.45290271 0.00000067 0.00000006 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.010 -0.43571005 -0.00010608 -0.00013113 0.00000001 VJTIP 2 Mu2.0016 In2.008 In1.010 -0.42469674 0.00056653 0.00072407 0.00000041 VJTIP 2 Mu2.0017 In2.008 In1.010 -0.42191379 0.00034806 0.00044653 0.00000016 VJTIP 2 Mu2.0018 In2.008 In1.010 -0.40669302 -0.00015511 -0.00018146 0.00000003 VJTIP 2 Mu2.0019 In2.008 In1.010 -0.40391761 0.00002835 0.00003915 0.00000000 VJTIP 2 Mu2.0020 In2.008 In1.010 -0.39819023 0.00004138 0.00005048 0.00000000 VJTIP 2 Mu2.0021 In2.008 In1.010 -0.38681979 -0.00001590 -0.00001670 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.010 -0.35276823 -0.00015234 -0.00020168 0.00000003 VJTIP 2 Mu2.0023 In2.008 In1.010 -0.34986609 -0.00003842 -0.00005325 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.010 -0.29718300 0.00001083 0.00001646 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -1.05515100 -0.00002069 -0.00001915 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -1.04345903 -0.00000595 -0.00000466 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -1.00466567 0.00003398 0.00003300 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.99227256 -0.00006198 -0.00005824 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.96557836 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0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.95630475 0.00000809 0.00000816 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 -0.88797834 0.00001198 0.00001389 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 -0.81789914 0.00000182 -0.00000995 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.012 -0.61447258 -0.00000507 -0.00002256 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.012 -0.59639715 -0.00000145 -0.00002700 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 -0.52852925 0.00000041 -0.00001178 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 -0.52773094 -0.00008095 -0.00006016 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.012 -0.51222641 0.00016349 0.00025164 0.00000004 VJTIP 2 Mu2.0015 In2.008 In1.012 -0.49503375 0.00004239 0.00003589 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.012 -0.48402045 0.00009848 0.00012605 0.00000001 VJTIP 2 Mu2.0017 In2.008 In1.012 -0.48123750 -0.00008528 -0.00010143 0.00000001 VJTIP 2 Mu2.0018 In2.008 In1.012 -0.46601672 0.00003114 0.00006261 0.00000000 VJTIP 2 Mu2.0019 In2.008 In1.012 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0.00000474 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 -0.69577620 -0.00002164 -0.00003599 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 -0.62790829 0.00030608 0.00041503 0.00000013 VJTIP 2 Mu2.0013 In2.008 In1.015 -0.62710998 -0.00117453 -0.00158887 0.00000187 VJTIP 2 Mu2.0014 In2.008 In1.015 -0.61160545 0.00037971 0.00052444 0.00000020 VJTIP 2 Mu2.0015 In2.008 In1.015 -0.59441280 0.00014517 0.00019258 0.00000003 VJTIP 2 Mu2.0016 In2.008 In1.015 -0.58339949 0.00021020 0.00027474 0.00000006 VJTIP 2 Mu2.0017 In2.008 In1.015 -0.58061654 -0.00024092 -0.00032166 0.00000008 VJTIP 2 Mu2.0018 In2.008 In1.015 -0.56539577 0.00036667 0.00050157 0.00000018 VJTIP 2 Mu2.0019 In2.008 In1.015 -0.56262036 0.00020623 0.00028710 0.00000006 VJTIP 2 Mu2.0020 In2.008 In1.015 -0.55689298 0.00124383 0.00172494 0.00000215 VJTIP 2 Mu2.0021 In2.008 In1.015 -0.54552253 -0.00001470 -0.00003164 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.015 -0.51147098 0.00014159 0.00022136 0.00000003 VJTIP 2 Mu2.0023 In2.008 In1.015 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0.00011373 0.00000001 VJTIM 1 Mu1.0008 In1.011 In1.010 -0.27856160 -0.00002083 0.00000031 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 -0.27848809 0.00001466 -0.00000323 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.010 -0.25752370 -0.00018435 -0.00014631 0.00000003 VJTIM 1 Mu1.0011 In1.011 In1.010 -0.24149408 0.00000981 0.00000825 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.010 -0.22953919 -0.00001760 -0.00004019 0.00000000 VJTIM 1 Mu1.0013 In1.011 In1.010 -0.22926942 -0.00000049 -0.00003083 0.00000000 VJTIM 1 Mu1.0014 In1.011 In1.010 -0.20952011 0.00010823 0.00009345 0.00000001 VJTIM 1 Mu1.0015 In1.011 In1.010 -0.20885000 0.00003106 0.00004746 0.00000000 VJTIM 1 Mu1.0016 In1.011 In1.010 -0.20737713 -0.00010765 -0.00008963 0.00000001 VJTIM 1 Mu1.0017 In1.011 In1.010 -0.18132345 0.00007128 0.00007293 0.00000001 VJTIM 1 Mu1.0018 In1.011 In1.010 -0.16031924 -0.00021773 -0.00019336 0.00000004 VJTIM 1 Mu1.0019 In1.011 In1.010 -0.15837699 0.00021997 0.00018656 0.00000004 VJTIM 1 Mu1.0020 In1.011 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0.00002018 0.00001915 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 -0.28485960 -0.00001737 -0.00001977 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.009 -0.26389521 0.00005019 0.00006652 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.009 -0.24786558 -0.00004723 -0.00004181 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.009 -0.23591069 0.00003438 0.00000675 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.009 -0.23564092 0.00002898 0.00000372 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.009 -0.21589161 -0.00010028 -0.00011715 0.00000001 VJTIM 1 Mu1.0015 In1.012 In1.009 -0.21522151 -0.00019814 -0.00016331 0.00000003 VJTIM 1 Mu1.0016 In1.012 In1.009 -0.21374864 0.00009827 0.00009670 0.00000001 VJTIM 1 Mu1.0017 In1.012 In1.009 -0.18769496 -0.00000642 -0.00000089 0.00000000 VJTIM 1 Mu1.0018 In1.012 In1.009 -0.16669074 0.00006731 0.00006306 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.009 -0.16474850 0.00009242 0.00006620 0.00000001 VJTIM 1 Mu1.0020 In1.012 In1.009 0.20700397 0.00018148 -0.00017907 -0.00000003 VJTIM 1 Mu1.0021 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1 Mu1.0006 In1.013 In1.011 -0.73811246 -0.00200596 -0.00195278 0.00000392 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.70672205 -0.00017910 -0.00014947 0.00000003 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.38698878 0.00002804 0.00000153 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.38691527 -0.00003449 -0.00000610 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.36595088 0.00048471 0.00054996 0.00000027 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.34992125 0.00003011 0.00000880 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.33796637 0.00015087 0.00017173 0.00000003 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.33769660 0.00015875 0.00017214 0.00000003 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.31794729 -0.00038586 -0.00051525 0.00000020 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.31727718 -0.00136359 -0.00110245 0.00000150 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.31580431 0.00032482 0.00046116 0.00000015 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.28975063 -0.00023904 -0.00021052 0.00000005 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.26874642 0.00157875 0.00184758 0.00000292 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.26680417 -0.00156556 -0.00179266 0.00000281 VJTIM 1 Mu1.0020 In1.013 In1.011 0.10494829 0.00120763 -0.00070737 -0.00000085 VJTIM 1 Mu1.0021 In1.013 In1.011 0.10592377 0.00130311 -0.00077167 -0.00000101 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.84961840 -0.00027910 -0.00015341 0.00000004 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.81709338 0.00001247 0.00000211 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.80224673 0.00002608 0.00012109 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.80017838 -0.00000917 0.00000341 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.79938381 -0.00000930 0.00009392 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.77868239 0.00088355 0.00125075 0.00000111 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.74729198 0.00006175 0.00004443 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.42755872 0.00004078 -0.00000542 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.42748520 -0.00003349 0.00000934 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.012 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Mu1.0002 In1.014 In1.007 -0.17354011 0.00000854 0.00000820 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.15869345 0.00020917 0.00016303 0.00000003 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.15662510 0.00002223 0.00001674 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.15583053 0.00020903 0.00015697 0.00000003 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.13512912 0.00097952 0.00062848 0.00000062 VJTIM 1 Mu1.0007 In1.014 In1.007 -0.10373870 0.00004168 0.00002440 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.21599456 0.00010857 -0.00008514 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.007 0.21606808 -0.00008575 0.00006128 -0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.007 0.23703246 0.00032402 -0.00026216 -0.00000008 VJTIM 1 Mu1.0011 In1.014 In1.007 0.25306209 0.00002123 -0.00000919 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.26501698 -0.00033511 0.00033651 -0.00000011 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26528675 -0.00028573 0.00028887 -0.00000008 VJTIM 1 Mu1.0014 In1.014 In1.007 0.28503606 0.00008224 -0.00006988 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Mu1.0007 In1.014 In1.009 -0.68928615 -0.00026526 -0.00026059 0.00000007 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.36955289 0.00007692 0.00006148 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.36947937 -0.00007092 -0.00006558 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.34851499 0.00014152 0.00022600 0.00000003 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.33248536 -0.00009617 -0.00006177 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.32053047 0.00036925 0.00045057 0.00000017 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.32026070 0.00035053 0.00042801 0.00000015 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.30051139 0.00020794 0.00020723 0.00000004 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.29984128 -0.00053999 -0.00057051 0.00000031 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.29836841 -0.00024294 -0.00027449 0.00000007 VJTIM 1 Mu1.0017 In1.014 In1.009 -0.27231474 -0.00006626 -0.00004408 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.009 -0.25131052 0.00093774 0.00107491 0.00000101 VJTIM 1 Mu1.0019 In1.014 In1.009 -0.24936828 -0.00097150 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In1.010 -0.36668379 0.00001747 0.00002714 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.35472890 0.00031690 0.00038896 0.00000012 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.35445913 0.00030401 0.00037526 0.00000011 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.33470982 -0.00009975 -0.00012100 0.00000001 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.33403971 -0.00014305 -0.00022831 0.00000003 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.33256684 0.00006521 0.00009318 0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.30651316 0.00000839 0.00002119 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.28550895 0.00062112 0.00074207 0.00000046 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.28356670 -0.00061285 -0.00075088 0.00000046 VJTIM 1 Mu1.0020 In1.014 In1.010 0.08818576 0.00001017 -0.00000678 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.010 0.08916124 -0.00017778 0.00008933 -0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.84456477 0.00027349 0.00018232 0.00000005 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.81203976 -0.00002704 -0.00002110 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.79719311 -0.00036965 -0.00028437 0.00000011 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.79512475 -0.00005262 -0.00003581 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.79433018 0.00003165 -0.00002872 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.77362877 0.00079057 0.00068184 0.00000054 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.74223835 0.00004604 0.00004908 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.42250509 0.00013849 0.00018998 0.00000003 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.42243157 0.00005493 0.00005863 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.40146719 0.00043229 0.00048785 0.00000021 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.38543756 0.00008186 0.00005281 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.37348267 -0.00011224 -0.00029603 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.37321290 0.00040906 0.00051025 0.00000021 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.35346359 0.00004533 -0.00000692 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.35279348 0.00052063 0.00064647 0.00000034 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.35132061 -0.00001132 0.00014435 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.32526694 0.00009327 0.00010149 0.00000001 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.30426272 0.00095325 0.00115580 0.00000110 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.30232048 0.00137921 0.00123598 0.00000170 VJTIM 1 Mu1.0020 In1.014 In1.011 0.06943199 -0.00844283 0.00341973 -0.00002887 VJTIM 1 Mu1.0021 In1.014 In1.011 0.07040747 -0.00039416 0.00016092 -0.00000006 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.88513470 0.00000256 -0.00000160 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.85260969 0.00001677 0.00001666 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.83776304 0.00011290 0.00008620 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.83569468 0.00041271 0.00037125 0.00000015 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.83490012 0.00359256 0.00303278 0.00001090 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.81419870 0.00004810 0.00006700 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.012 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Mu1.0020 In1.014 In1.012 0.02886206 -0.00126201 0.00022525 -0.00000028 VJTIM 1 Mu1.0021 In1.014 In1.012 0.02983753 -0.00012798 0.00002318 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.93423817 0.00048401 0.00041426 0.00000020 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.90171316 -0.00001640 -0.00000792 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.88686651 0.00067167 0.00052567 0.00000035 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.88479816 0.00010897 0.00008745 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.88400359 0.00052885 0.00041239 0.00000022 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.86330217 -0.00043303 -0.00054893 0.00000024 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.83191176 -0.00010781 -0.00007103 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.51217849 -0.00026702 -0.00032222 0.00000009 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.51210498 0.00023670 0.00029009 0.00000007 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.49114059 0.00114285 0.00076124 0.00000087 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.47511096 0.00018801 0.00014823 0.00000003 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.46315608 0.00011295 0.00016024 0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.46288631 0.00012420 0.00015047 0.00000002 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.44313700 -0.00063283 -0.00072100 0.00000046 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.44246689 0.00068604 0.00050010 0.00000034 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.44099402 0.00067743 0.00082038 0.00000056 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.41494034 0.00013058 0.00012688 0.00000002 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.39393613 -0.00020369 -0.00028775 0.00000006 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.39199388 0.00023014 0.00032891 0.00000008 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.02024142 -0.00002154 -0.00000967 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.01926594 -0.00035794 -0.00004527 0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.22082438 0.00024997 0.00020905 0.00000005 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.18829937 -0.00001040 -0.00000995 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.17345272 -0.00001775 0.00000069 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.17138436 -0.00000900 -0.00000410 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.17058980 0.00004040 0.00005160 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.14988838 0.00071239 0.00049668 0.00000035 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.11849797 0.00003000 0.00001995 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.20123530 0.00002836 -0.00001035 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.20130881 -0.00003168 0.00001272 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.22227320 0.00001537 0.00001018 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.23830283 0.00000378 -0.00000153 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.25025771 0.00022910 -0.00023108 -0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25052749 0.00019969 -0.00020715 -0.00000004 VJTIM 1 Mu1.0014 In1.015 In1.007 0.27027679 0.00041709 -0.00040390 -0.00000017 VJTIM 1 Mu1.0015 In1.015 In1.007 0.27094690 0.00026814 -0.00029811 -0.00000008 VJTIM 1 Mu1.0016 In1.015 In1.007 0.27241977 -0.00042457 0.00041585 -0.00000018 VJTIM 1 Mu1.0017 In1.015 In1.007 0.29847345 0.00002232 -0.00002841 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.23682470 0.00006955 0.00004483 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.20429969 -0.00000574 -0.00000569 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.18945304 -0.00012678 -0.00010627 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.18738468 -0.00007576 -0.00006621 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.18659011 -0.00064749 -0.00058033 0.00000038 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.16588870 -0.00010470 -0.00007348 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.13449828 -0.00000097 -0.00000181 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.18523498 -0.00004454 0.00003543 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.18530849 0.00007246 -0.00005282 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.20627288 -0.00005124 0.00002949 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.22230251 -0.00000427 0.00000394 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.23425740 0.00001706 -0.00002550 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.008 0.23452717 0.00017229 -0.00015823 -0.00000003 VJTIM 1 Mu1.0014 In1.015 In1.008 0.25427648 0.00047431 -0.00047701 -0.00000023 VJTIM 1 Mu1.0015 In1.015 In1.008 0.25494659 -0.00008396 0.00004327 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.008 0.25641945 0.00051437 -0.00051308 -0.00000026 VJTIM 1 Mu1.0017 In1.015 In1.008 0.28247313 0.00000441 -0.00000637 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.80637183 -0.00099764 -0.00073987 0.00000074 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.77384682 0.00008288 0.00007897 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.75900017 0.00004711 0.00004152 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.75693181 0.00001985 0.00001754 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.75613725 -0.00015193 -0.00012764 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.73543583 -0.00230922 -0.00192301 0.00000444 VJTIM 1 Mu1.0007 In1.015 In1.009 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VJTIM 1 Mu1.0020 In1.015 In1.009 0.10762492 0.00116461 -0.00071388 -0.00000083 VJTIM 1 Mu1.0021 In1.015 In1.009 0.10860040 0.00128357 -0.00079127 -0.00000102 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.84057026 -0.00049420 -0.00040045 0.00000020 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.80804525 0.00004045 0.00004091 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.79319860 -0.00008859 -0.00010305 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.79113024 0.00001205 0.00000562 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.79033567 -0.00002173 -0.00005357 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.76963426 -0.00137130 -0.00121448 0.00000167 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.73824384 -0.00010186 -0.00009880 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.41851058 0.00010916 0.00012868 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.41843707 -0.00009780 -0.00012465 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.39747268 -0.00016509 -0.00013710 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.38144305 -0.00002742 -0.00003080 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.36948816 -0.00030332 -0.00034967 0.00000011 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.36921839 -0.00026585 -0.00031158 0.00000008 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.34946908 -0.00036120 -0.00039888 0.00000014 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.34879897 -0.00030938 -0.00037735 0.00000012 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.34732610 0.00031191 0.00033453 0.00000010 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.32127243 -0.00004082 -0.00005106 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.30026821 0.00080600 0.00096593 0.00000078 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.29832597 -0.00072895 -0.00086590 0.00000063 VJTIM 1 Mu1.0020 In1.015 In1.010 0.07342650 0.00079464 -0.00034569 -0.00000027 VJTIM 1 Mu1.0021 In1.015 In1.010 0.07440198 0.00090841 -0.00039622 -0.00000036 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.85932403 -0.00028343 -0.00017077 0.00000005 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.82679902 0.00004162 0.00003308 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.81195237 0.00017033 0.00015491 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.80988401 0.00042304 0.00035642 0.00000015 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.80908945 0.00373416 0.00311697 0.00001164 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.78838803 0.00054471 0.00041029 0.00000022 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.75699762 0.00006181 0.00005606 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.43726435 -0.00009545 -0.00013923 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.43719084 -0.00006185 -0.00009097 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.41622645 -0.00038979 -0.00040068 0.00000016 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.40019682 0.00001663 0.00002402 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.38824194 0.00030852 0.00031679 0.00000010 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.38797216 -0.00034704 -0.00039254 0.00000014 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.36822286 -0.00052453 -0.00065429 0.00000034 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.36755275 -0.00002690 0.00009890 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.36607988 -0.00010325 -0.00032850 0.00000003 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.34002620 0.00000095 0.00001809 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.31902199 0.00121586 0.00146894 0.00000179 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.31707974 0.00153523 0.00181353 0.00000278 VJTIM 1 Mu1.0020 In1.015 In1.011 0.05467273 0.00052910 -0.00016981 -0.00000009 VJTIM 1 Mu1.0021 In1.015 In1.011 0.05564820 0.00113918 -0.00036873 -0.00000042 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.89989396 -0.00004108 0.00000615 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.86736895 -0.00001948 -0.00001850 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.85252230 -0.00007241 -0.00004678 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.85045395 -0.00036825 -0.00030619 0.00000011 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.84965938 -0.00310585 -0.00253210 0.00000786 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.82895796 0.00042308 0.00039072 0.00000017 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.79756755 0.00001690 0.00001142 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.47783428 0.00001389 0.00002725 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.47776077 -0.00010615 -0.00007729 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.45679638 -0.00010967 -0.00010393 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.44076676 0.00000419 0.00000723 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.42881187 0.00007285 0.00008262 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.42854210 -0.00006847 -0.00007765 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.40879279 -0.00021723 -0.00026441 0.00000006 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.40812268 -0.00001982 -0.00000302 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.40664981 -0.00042022 -0.00032472 0.00000014 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.38059613 -0.00000121 0.00000193 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.35959192 0.00020637 0.00026046 0.00000005 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.35764967 0.00037491 0.00029020 0.00000011 VJTIM 1 Mu1.0020 In1.015 In1.012 0.01410279 0.00010384 -0.00000939 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.012 0.01507827 0.00017444 -0.00001543 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.94899744 -0.00066668 -0.00052225 0.00000035 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.91647243 0.00005168 0.00003117 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.90162578 -0.00070044 -0.00047565 0.00000033 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.89955742 -0.00010862 -0.00007012 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.89876285 -0.00057883 -0.00037140 0.00000021 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.87806144 -0.00042375 -0.00041909 0.00000018 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.84667102 -0.00007542 -0.00005158 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.52693776 0.00038805 0.00038169 0.00000015 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.52686424 -0.00035595 -0.00034835 0.00000012 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.50589986 -0.00044115 -0.00047066 0.00000021 VJTIM 1 Mu1.0011 In1.015 In1.013 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VJTIM 1 Mu1.0003 In1.015 In1.014 -0.93714208 -0.00093505 -0.00067729 0.00000063 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.93507372 -0.00059730 -0.00046790 0.00000028 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.93427916 -0.00460613 -0.00355301 0.00001637 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.91357774 0.00051006 0.00039994 0.00000020 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.88218733 0.00003161 0.00002550 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.56245406 -0.00014478 -0.00024529 0.00000004 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.56238055 -0.00037883 -0.00039729 0.00000015 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.54141616 -0.00069519 -0.00063088 0.00000044 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.52538653 -0.00006417 -0.00006271 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.51343165 0.00008370 0.00012310 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.51316187 -0.00028994 -0.00033901 0.00000010 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.49341257 0.00087664 0.00094060 0.00000082 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.49274246 -0.00012104 -0.00007082 0.00000001 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.49126959 -0.00002341 0.00039493 -0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.46521591 -0.00000795 -0.00000144 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.44421170 0.00008512 0.00011008 0.00000001 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.44226945 0.00004437 -0.00016193 -0.00000001 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.07051698 -0.00101503 -0.00031527 0.00000032 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.06954151 0.00040077 0.00017491 0.00000007 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.27517723 -0.00007736 -0.00006877 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.24265222 0.00000317 0.00000388 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.22780557 0.00008131 0.00007208 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.22573722 0.00000285 0.00000240 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.22494265 -0.00006858 -0.00006702 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.20424123 -0.00016526 -0.00015040 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.17285082 -0.00001092 -0.00000960 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.14688245 0.00003647 -0.00002809 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.14695596 0.00002541 -0.00002082 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.16792035 0.00000054 -0.00000266 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.18394997 -0.00000455 0.00000517 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.19590486 0.00000442 0.00000920 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.007 0.19617463 -0.00008566 0.00005809 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.21592394 0.00008997 -0.00006914 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.007 0.21659405 -0.00019803 0.00019989 -0.00000004 VJTIM 1 Mu1.0016 In1.016 In1.007 0.21806692 0.00030965 -0.00026358 -0.00000008 VJTIM 1 Mu1.0017 In1.016 In1.007 0.24412060 -0.00000461 0.00000574 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.007 0.26512481 -0.00041725 0.00045669 -0.00000019 VJTIM 1 Mu1.0019 In1.016 In1.007 0.26706706 -0.00073528 0.00080097 -0.00000059 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.29117755 -0.00002706 -0.00005004 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.25865254 0.00000558 0.00000343 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.24380589 0.00006080 0.00005226 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.24173753 0.00002011 0.00001843 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.24094297 0.00020566 0.00021003 0.00000004 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.22024155 0.00048614 0.00051352 0.00000025 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.18885114 0.00002879 0.00002005 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.13088213 0.00006741 -0.00004734 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.13095564 -0.00006774 0.00004548 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.15192003 0.00007360 -0.00006426 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.16794966 0.00000568 -0.00000281 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.17990454 -0.00013551 0.00011747 -0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.008 0.18017432 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In1.016 In1.009 -0.75839827 0.00004474 0.00004218 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.43866501 -0.00005037 -0.00006851 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.43859149 -0.00000063 -0.00003328 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.41762711 0.00003568 0.00002481 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.40159748 -0.00000022 0.00000832 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.38964259 0.00006930 0.00007008 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.38937282 0.00013857 0.00015991 0.00000002 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.36962351 -0.00003478 -0.00006385 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.36895340 0.00014198 0.00015167 0.00000002 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.36748053 -0.00041425 -0.00046988 0.00000019 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.34142685 0.00002801 0.00001869 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.32042264 0.00083000 0.00108336 0.00000090 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.31848039 0.00119034 0.00151480 0.00000180 VJTIM 1 Mu1.0020 In1.016 In1.009 0.05327207 -0.00079561 0.00022892 -0.00000018 VJTIM 1 Mu1.0021 In1.016 In1.009 0.05424755 0.00016441 -0.00006133 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.89492311 0.00019330 0.00014402 0.00000003 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.86239810 -0.00001541 -0.00001432 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.84755145 -0.00009848 -0.00007601 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.84548309 -0.00000427 -0.00000212 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.84468853 0.00008212 0.00006392 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.82398711 0.00018404 0.00014531 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.79259670 0.00001606 0.00001657 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.47286343 -0.00002075 -0.00005194 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.47278992 0.00006207 0.00003507 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.45182553 0.00010222 0.00009689 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.010 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Mu1.0003 In1.016 In1.011 -0.86630522 -0.00025581 -0.00020581 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.86423687 -0.00013010 -0.00010102 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.86344230 -0.00126919 -0.00102689 0.00000130 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.84274088 -0.00236890 -0.00214904 0.00000509 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.81135047 -0.00021196 -0.00016380 0.00000003 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.49161720 0.00008596 0.00007017 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.49154369 -0.00002196 0.00000746 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.47057931 0.00061575 0.00054570 0.00000034 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.45454968 0.00001064 -0.00001263 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.44259479 0.00004106 0.00006188 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.44232502 0.00018798 0.00022340 0.00000004 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.42257571 -0.00012409 -0.00016105 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.42190560 -0.00109399 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Mu1.0020 In1.016 In1.012 -0.04025006 -0.00006387 -0.00001498 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.03927458 -0.00003129 -0.00001022 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.00335029 0.00020150 0.00016538 0.00000003 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.97082528 -0.00001696 -0.00001023 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.95597863 0.00029055 0.00019481 0.00000006 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.95391027 0.00003259 0.00001327 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.95311571 0.00006877 0.00004252 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.93241429 -0.00004756 -0.00004158 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.90102387 -0.00000172 -0.00000403 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.58129061 -0.00014746 -0.00010174 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.58121710 0.00010907 0.00011770 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.56025271 0.00026580 0.00021519 0.00000006 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.54422308 0.00005339 0.00004563 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.53226820 0.00010282 0.00012970 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.53199842 -0.00002733 -0.00004325 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.51224911 0.00003304 0.00000529 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.51157901 -0.00019609 -0.00013742 0.00000003 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.51010614 0.00067800 0.00062909 0.00000043 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.48405246 -0.00004615 -0.00003745 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.46304824 -0.00068304 -0.00090013 0.00000061 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.46110600 -0.00051316 -0.00067853 0.00000035 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.08935353 0.00023277 0.00011859 0.00000003 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.08837806 -0.00019938 -0.00012862 0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.03886660 -0.00075622 -0.00060532 0.00000046 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.00634158 0.00005172 0.00003353 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.99149493 0.00004354 0.00003576 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.98942658 0.00011402 0.00009061 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.98863201 0.00119570 0.00090493 0.00000108 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.96793059 0.00191221 0.00167188 0.00000320 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.93654018 0.00019582 0.00013747 0.00000003 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.61680691 0.00034389 0.00034480 0.00000012 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.61673340 -0.00011639 -0.00010973 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.59576902 -0.00068210 -0.00022909 0.00000016 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.57973939 -0.00010816 -0.00008349 0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.56778450 -0.00022751 -0.00036891 0.00000008 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.56751473 -0.00018158 -0.00023283 0.00000004 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.54776542 0.00022950 0.00024234 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.54709531 -0.00051506 -0.00014795 0.00000008 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.54562244 -0.00052234 -0.00066610 0.00000035 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.51956876 -0.00009077 -0.00008431 0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.49856455 -0.00030046 -0.00037802 0.00000011 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.49662230 -0.00003404 -0.00016606 0.00000001 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.12486984 -0.00217919 -0.00140395 0.00000306 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.12389436 0.00013963 0.00008076 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.05362586 0.00097196 0.00073686 0.00000072 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.02110085 -0.00007116 -0.00004650 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -1.00625420 0.00048580 0.00032760 0.00000016 VJTIM 1 Mu1.0004 In1.016 In1.015 -1.00418584 0.00010093 0.00006705 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.015 -1.00339127 0.00075854 0.00053536 0.00000041 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.98268986 0.00139925 0.00116623 0.00000163 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.95129944 0.00012416 0.00009009 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.63156618 -0.00026787 -0.00021092 0.00000006 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.63149267 0.00024555 0.00023204 0.00000006 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.61052828 0.00046061 0.00033302 0.00000015 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.59449865 0.00006088 0.00006411 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.58254376 0.00036632 0.00043322 0.00000016 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.58227399 0.00029123 0.00032681 0.00000010 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.56252468 -0.00019770 -0.00024619 0.00000005 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.56185457 0.00038764 0.00030207 0.00000012 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.56038171 0.00000144 0.00004298 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.53432803 0.00005131 0.00005109 0.00000000 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.51332381 -0.00046868 -0.00057892 0.00000027 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.51138157 0.00014363 0.00007864 0.00000001 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.13962910 0.00005617 -0.00001844 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.13865362 -0.00069343 -0.00053141 0.00000037 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.31173462 0.00019607 0.00019323 0.00000004 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.27920961 -0.00000991 -0.00001169 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.26436296 -0.00002541 -0.00001890 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.26229460 -0.00000724 -0.00000489 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.26150003 -0.00001585 -0.00000237 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.24079862 0.00022768 0.00021079 0.00000005 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.20940820 0.00000701 0.00000875 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.11032506 -0.00002169 0.00001026 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.11039858 0.00003575 -0.00001981 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.13136296 0.00000923 -0.00000107 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.14739259 0.00000478 -0.00000690 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.15934748 0.00013857 -0.00009539 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.007 0.15961725 0.00010144 -0.00007764 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.007 0.17936656 0.00022123 -0.00016854 -0.00000004 VJTIM 1 Mu1.0015 In1.017 In1.007 0.18003667 0.00026713 -0.00021241 -0.00000006 VJTIM 1 Mu1.0016 In1.017 In1.007 0.18150954 -0.00012260 0.00009776 -0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.007 0.20756321 -0.00000453 0.00000786 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.22856743 -0.00033736 0.00034061 -0.00000011 VJTIM 1 Mu1.0019 In1.017 In1.007 0.23050967 0.00001495 -0.00001351 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.32773494 0.00004290 0.00002262 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.29520993 -0.00000452 -0.00000613 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.28036327 -0.00006509 -0.00006691 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.27829492 -0.00005530 -0.00006114 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.27750035 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In1.008 0.21256711 -0.00030048 0.00028902 -0.00000009 VJTIM 1 Mu1.0019 In1.017 In1.008 0.21450936 0.00008008 -0.00004456 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.89728207 -0.00086210 -0.00060454 0.00000052 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.86475706 0.00006588 0.00005874 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.84991041 0.00008066 0.00006127 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.84784205 0.00002188 0.00001837 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.84704748 0.00004036 0.00002758 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.82634607 -0.00084549 -0.00065572 0.00000055 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.79495565 -0.00005459 -0.00005357 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.47522239 0.00003253 0.00001704 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.47514888 -0.00006049 -0.00005256 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.45418449 -0.00006050 -0.00004374 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.43815486 0.00001092 0.00000018 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.42619997 -0.00025899 -0.00028242 0.00000007 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.42593020 -0.00020505 -0.00023152 0.00000005 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.40618089 -0.00046499 -0.00049785 0.00000023 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.40551078 -0.00028386 -0.00031821 0.00000009 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.40403792 0.00030324 0.00031111 0.00000009 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.37798424 -0.00004791 -0.00002597 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.35698002 0.00053651 0.00068799 0.00000037 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.35503778 0.00005126 0.00011077 0.00000001 VJTIM 1 Mu1.0020 In1.017 In1.009 0.01671469 0.00039039 -0.00002935 -0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.009 0.01769016 0.00073514 -0.00006652 -0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.93148050 -0.00046953 -0.00034725 0.00000016 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.89895548 0.00004002 0.00003589 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.88410883 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Mu1.0016 In1.017 In1.010 -0.43823634 0.00010493 0.00009067 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.41218266 0.00001568 0.00002728 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.39117845 0.00034991 0.00044701 0.00000016 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.38923620 0.00006408 0.00005587 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.01748374 0.00031339 0.00002853 0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.01650826 0.00046975 0.00004085 0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.95023427 -0.00008239 -0.00001393 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.91770926 0.00002426 0.00001964 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.90286261 0.00011238 0.00008942 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.90079425 0.00029146 0.00023110 0.00000007 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.89999968 0.00245523 0.00193838 0.00000476 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.87929827 -0.00043654 -0.00039824 0.00000017 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.84790785 -0.00002642 -0.00001066 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.52817459 -0.00007002 -0.00007985 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.52810108 -0.00006159 -0.00005932 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.50713669 -0.00023430 -0.00020232 0.00000005 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.49110706 0.00000261 0.00000770 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.47915217 0.00013043 0.00013086 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.47888240 -0.00019380 -0.00022223 0.00000004 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45913309 -0.00039231 -0.00041893 0.00000016 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.45846298 -0.00015184 0.00006916 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.45699012 -0.00001329 -0.00011338 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.43093644 -0.00005804 -0.00005412 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.40993222 0.00054580 0.00069227 0.00000038 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.40798998 0.00008630 -0.00030656 -0.00000003 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.03623751 0.00078404 0.00018389 0.00000014 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.03526203 0.00090972 0.00017927 0.00000016 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.99080420 -0.00001375 0.00001131 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.95827919 -0.00002030 -0.00001804 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.94343254 -0.00004374 -0.00002318 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.94136418 -0.00035302 -0.00027475 0.00000010 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.94056962 -0.00297437 -0.00227372 0.00000676 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.91986820 0.00091598 0.00078609 0.00000072 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.88847779 0.00005174 0.00002579 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.56874452 0.00003711 0.00004785 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.56867101 -0.00007561 -0.00003782 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.54770662 -0.00009856 -0.00008203 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.53167699 0.00001167 0.00000639 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.51972211 0.00000114 -0.00002618 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.51945233 -0.00003704 -0.00004212 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.49970303 -0.00013046 -0.00014990 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.49903292 0.00006332 0.00007566 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.49756005 -0.00011043 0.00001986 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.47150637 -0.00000011 -0.00000620 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.45050215 0.00007815 0.00010165 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.44855991 -0.00096390 -0.00036685 0.00000035 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.07680744 0.00006533 0.00001344 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.07583197 0.00013054 0.00005340 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.03990768 -0.00042720 -0.00035244 0.00000015 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.00738266 0.00003845 0.00002477 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.99253601 -0.00039757 -0.00026666 0.00000011 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.99046766 -0.00006370 -0.00004329 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.98967309 -0.00034550 -0.00021625 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.96897167 -0.00017169 -0.00015315 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.93758126 -0.00003141 -0.00001703 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.61784799 0.00025725 0.00022218 0.00000006 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.61777448 -0.00024165 -0.00019409 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.59681010 -0.00045592 -0.00037414 0.00000017 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58078047 -0.00009354 -0.00008114 0.00000001 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.56882558 -0.00007348 -0.00007807 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.56855581 -0.00009062 -0.00010214 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.54880650 0.00078244 0.00072916 0.00000057 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.54813639 0.00052866 0.00032644 0.00000017 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.54666352 -0.00051399 -0.00049328 0.00000025 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.52060984 0.00013280 0.00011411 0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.49960563 -0.00005004 -0.00008053 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.49766338 -0.00042087 -0.00055933 0.00000024 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.12591092 0.00003340 0.00007871 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.12493544 -0.00007950 -0.00001585 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.07542398 -0.00042371 -0.00028952 0.00000012 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.04289897 -0.00001176 -0.00001313 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.014 -1.02805232 -0.00048143 -0.00032595 0.00000016 VJTIM 1 Mu1.0004 In1.017 In1.014 -1.02598396 -0.00039708 -0.00030167 0.00000012 VJTIM 1 Mu1.0005 In1.017 In1.014 -1.02518939 -0.00319037 -0.00231477 0.00000738 VJTIM 1 Mu1.0006 In1.017 In1.014 -1.00448798 0.00071402 0.00055254 0.00000039 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.97309756 0.00007364 0.00004132 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.65336430 -0.00020787 -0.00026610 0.00000006 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.65329079 -0.00030590 -0.00026472 0.00000008 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.63232640 -0.00081774 -0.00059206 0.00000048 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.61629677 -0.00012525 -0.00008176 0.00000001 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.60434188 0.00001884 0.00020621 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.60407211 -0.00014870 -0.00016647 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.58432280 0.00064082 0.00060593 0.00000039 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.58365269 -0.00024294 -0.00009207 0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.58217983 -0.00001370 0.00019584 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.55612615 -0.00007067 -0.00007268 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.53512193 0.00003064 0.00003765 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.53317969 0.00059670 0.00102845 0.00000061 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.16142722 0.00542186 0.00419750 0.00002276 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.16045174 0.00053063 0.00043092 0.00000023 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.09018324 0.00018445 0.00012935 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.05765823 -0.00002192 -0.00001379 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -1.04281158 -0.00006630 -0.00004509 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.015 -1.04074323 -0.00009893 -0.00007127 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.015 -1.03994866 -0.00076470 -0.00056630 0.00000043 VJTIM 1 Mu1.0006 In1.017 In1.015 -1.01924724 0.00036154 0.00027368 0.00000010 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.98785683 0.00004118 0.00002147 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.66812356 -0.00000125 -0.00004190 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.66805005 0.00005850 0.00002237 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.64708566 -0.00006911 -0.00001983 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.63105603 0.00000437 -0.00000122 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.61910115 -0.00020383 -0.00027163 0.00000006 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.61883138 -0.00001894 -0.00002004 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.59908207 0.00036307 0.00027986 0.00000010 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.59841196 0.00032325 0.00025372 0.00000008 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.59693909 0.00011979 0.00013460 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.57088541 0.00004158 0.00003294 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.54988120 -0.00002183 -0.00002428 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.54793895 0.00066684 0.00101073 0.00000067 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.17618649 -0.00133638 -0.00108146 0.00000145 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.17521101 -0.00004106 -0.00003433 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.14453610 -0.00083180 -0.00061846 0.00000051 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.11201109 0.00007047 0.00004566 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.016 -1.09716443 -0.00023562 -0.00015160 0.00000004 VJTIM 1 Mu1.0004 In1.017 In1.016 -1.09509608 -0.00003366 -0.00002096 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.016 -1.09430151 -0.00023188 -0.00014650 0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.016 -1.07360009 -0.00061524 -0.00047224 0.00000029 VJTIM 1 Mu1.0007 In1.017 In1.016 -1.04220968 -0.00005131 -0.00003436 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.72247642 0.00021574 0.00015000 0.00000003 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.72240290 -0.00021577 -0.00015824 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.70143852 -0.00052718 -0.00034006 0.00000018 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.68540889 -0.00010837 -0.00008466 0.00000001 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.67345400 -0.00013935 -0.00014471 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.67318423 -0.00014651 -0.00015691 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.65343492 0.00026717 0.00024479 0.00000007 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.65276481 0.00083994 0.00034045 0.00000029 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.65129194 -0.00023092 -0.00020812 0.00000005 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.62523826 0.00012008 0.00010323 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.60423405 0.00021186 0.00024282 0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.60229180 -0.00027188 -0.00031902 0.00000009 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.23053934 0.00047893 0.00054094 0.00000026 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.22956386 0.00010177 0.00018366 0.00000002 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.10124644 0.00000747 0.00000451 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.06872143 -0.00000005 0.00000009 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 -0.05387478 0.00014190 0.00004731 0.00000001 VJTIM 1 Mu1.0004 In2.004 In2.003 -0.05180642 0.00000615 0.00000191 0.00000000 VJTIM 1 Mu1.0005 In2.004 In2.003 -0.05101185 -0.00001177 -0.00000268 0.00000000 VJTIM 1 Mu1.0006 In2.004 In2.003 -0.03031044 0.00006948 0.00001232 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.00107998 0.00000284 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In2.004 -0.70157931 0.00016467 0.00014557 0.00000002 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.70078474 0.00007460 0.00007516 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.68008332 0.00012877 0.00011817 0.00000002 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.64869291 0.00001243 0.00001226 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.32895965 0.00000950 0.00000482 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.32888613 0.00006031 0.00004462 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.30792175 -0.00005995 -0.00005040 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.29189212 0.00000238 0.00000474 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.27993723 0.00004092 0.00001123 0.00000000 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.27966746 -0.00003903 0.00000559 0.00000000 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.25991815 -0.00011667 -0.00003388 0.00000000 VJTIM 1 Mu1.0015 In2.005 In2.004 -0.25924804 0.00009629 0.00008104 0.00000001 VJTIM 1 Mu1.0016 In2.005 In2.004 -0.25777517 0.00006729 0.00006358 0.00000000 VJTIM 1 Mu1.0017 In2.005 In2.004 -0.23172149 -0.00000257 -0.00000375 0.00000000 VJTIM 1 Mu1.0018 In2.005 In2.004 -0.21071728 -0.00031904 0.00007984 -0.00000003 VJTIM 1 Mu1.0019 In2.005 In2.004 -0.20877503 0.00005544 0.00005631 0.00000000 VJTIM 1 Mu1.0020 In2.005 In2.004 0.16297743 0.00011337 -0.00009316 -0.00000001 VJTIM 1 Mu1.0021 In2.005 In2.004 0.16395291 0.00007741 -0.00010352 -0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.22562127 0.00009793 0.00008354 0.00000001 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.19309626 -0.00000151 -0.00000162 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.17824961 -0.00025406 -0.00024613 0.00000006 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.17618125 -0.00002678 -0.00002204 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.17538668 -0.00008735 -0.00006583 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.15468527 0.00020912 0.00014011 0.00000003 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.12329485 -0.00000274 -0.00000178 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.003 0.19643841 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0.00000000 VJTIM 1 Mu1.0017 In2.006 In2.004 -0.32797932 -0.00004398 -0.00005624 0.00000000 VJTIM 1 Mu1.0018 In2.006 In2.004 -0.30697510 0.00127726 0.00110093 0.00000141 VJTIM 1 Mu1.0019 In2.006 In2.004 -0.30503286 0.00074476 0.00090196 0.00000067 VJTIM 1 Mu1.0020 In2.006 In2.004 0.06671961 0.00039985 -0.00015695 -0.00000006 VJTIM 1 Mu1.0021 In2.006 In2.004 0.06769508 0.00847656 -0.00334827 -0.00002838 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.87539416 -0.00002435 -0.00002598 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.84286915 -0.00000811 -0.00000303 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.82802250 0.00378199 0.00320716 0.00001213 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.82595414 0.00026226 0.00019887 0.00000005 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.82515957 0.00007066 0.00005656 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.80445816 0.00034760 0.00032472 0.00000011 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.77306774 0.00001538 0.00001584 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.45333448 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0.00002444 0.00005591 0.00000000 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.43921506 0.00008907 0.00012314 0.00000001 VJTIM 1 Mu1.0010 In2.007 In2.004 -0.41825067 -0.00047370 -0.00047825 0.00000023 VJTIM 1 Mu1.0011 In2.007 In2.004 -0.40222104 0.00001076 0.00001732 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.004 -0.39026616 -0.00026623 -0.00029749 0.00000008 VJTIM 1 Mu1.0013 In2.007 In2.004 -0.38999639 0.00031624 0.00031182 0.00000010 VJTIM 1 Mu1.0014 In2.007 In2.004 -0.37024708 0.00016473 0.00039992 0.00000007 VJTIM 1 Mu1.0015 In2.007 In2.004 -0.36957697 0.00025855 0.00030919 0.00000008 VJTIM 1 Mu1.0016 In2.007 In2.004 -0.36810410 0.00047506 0.00059695 0.00000028 VJTIM 1 Mu1.0017 In2.007 In2.004 -0.34205042 0.00004022 0.00005380 0.00000000 VJTIM 1 Mu1.0018 In2.007 In2.004 -0.32104621 -0.00182355 -0.00211397 0.00000385 VJTIM 1 Mu1.0019 In2.007 In2.004 -0.31910396 -0.00108327 -0.00129992 0.00000141 VJTIM 1 Mu1.0020 In2.007 In2.004 0.05264850 0.00096808 -0.00029557 -0.00000029 VJTIM 1 Mu1.0021 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0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.005 -0.41811339 -0.00009354 -0.00010322 0.00000001 VJTIM 1 Mu1.0014 In2.007 In2.005 -0.39836408 -0.00043558 -0.00044234 0.00000019 VJTIM 1 Mu1.0015 In2.007 In2.005 -0.39769397 -0.00004311 -0.00004484 0.00000000 VJTIM 1 Mu1.0016 In2.007 In2.005 -0.39622110 -0.00024872 -0.00030290 0.00000008 VJTIM 1 Mu1.0017 In2.007 In2.005 -0.37016743 -0.00000707 -0.00001045 0.00000000 VJTIM 1 Mu1.0018 In2.007 In2.005 -0.34916321 0.00049193 0.00047473 0.00000023 VJTIM 1 Mu1.0019 In2.007 In2.005 -0.34722097 0.00022416 0.00028226 0.00000006 VJTIM 1 Mu1.0020 In2.007 In2.005 0.02453150 -0.00018257 0.00002628 0.00000000 VJTIM 1 Mu1.0021 In2.007 In2.005 0.02550698 0.00010996 -0.00001633 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.98572308 -0.00032879 -0.00019692 0.00000006 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.95319807 -0.00000900 -0.00000998 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.93835142 -0.00464743 -0.00358350 0.00001665 VJTIM 1 Mu1.0004 In2.007 In2.006 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VJTIM 1 Mu1.0017 In2.007 In2.006 -0.46642525 0.00000260 0.00001051 0.00000000 VJTIM 1 Mu1.0018 In2.007 In2.006 -0.44542104 -0.00004655 0.00016669 -0.00000001 VJTIM 1 Mu1.0019 In2.007 In2.006 -0.44347879 -0.00011746 -0.00014819 0.00000002 VJTIM 1 Mu1.0020 In2.007 In2.006 -0.07172633 0.00029924 0.00014235 0.00000004 VJTIM 1 Mu1.0021 In2.007 In2.006 -0.07075085 -0.00113334 -0.00036817 0.00000042 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.29648736 -0.00012491 -0.00011102 0.00000001 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.26396235 0.00000348 0.00000365 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.24911570 0.00020602 0.00018386 0.00000004 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.24704735 0.00003825 0.00003410 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.003 -0.24625278 0.00020198 0.00017798 0.00000004 VJTIM 1 Mu1.0006 In2.008 In2.003 -0.22555136 -0.00000690 -0.00000611 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.003 -0.19416095 0.00000348 0.00000325 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.003 0.12557232 0.00009185 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1 Mu1.0015 In2.008 In2.004 -0.42637196 0.00017772 0.00019389 0.00000003 VJTIM 1 Mu1.0016 In2.008 In2.004 -0.42489909 -0.00072324 -0.00075588 0.00000055 VJTIM 1 Mu1.0017 In2.008 In2.004 -0.39884541 0.00000261 0.00000143 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.004 -0.37784120 -0.00021053 -0.00019497 0.00000004 VJTIM 1 Mu1.0019 In2.008 In2.004 -0.37589896 0.00014373 0.00014683 0.00000002 VJTIM 1 Mu1.0020 In2.008 In2.004 -0.00414649 -0.00162822 -0.00003877 0.00000006 VJTIM 1 Mu1.0021 In2.008 In2.004 -0.00317101 -0.00187932 -0.00003441 0.00000006 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.94626025 -0.00021271 -0.00012630 0.00000003 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.91373524 0.00001472 0.00000934 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.89888859 0.00001404 0.00001505 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.89682023 0.00001674 0.00001382 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.89602567 0.00012471 0.00010677 0.00000001 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.87532425 -0.00002952 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VJTIM 1 Mu1.0011 In2.008 In2.006 -0.58339087 0.00006568 0.00005734 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.006 -0.57143598 0.00035075 0.00040403 0.00000014 VJTIM 1 Mu1.0013 In2.008 In2.006 -0.57116621 0.00038659 0.00044334 0.00000017 VJTIM 1 Mu1.0014 In2.008 In2.006 -0.55141690 -0.00093020 -0.00093702 0.00000087 VJTIM 1 Mu1.0015 In2.008 In2.006 -0.55074679 0.00015653 0.00015399 0.00000002 VJTIM 1 Mu1.0016 In2.008 In2.006 -0.54927392 0.00090919 0.00091446 0.00000083 VJTIM 1 Mu1.0017 In2.008 In2.006 -0.52322025 0.00001276 0.00001175 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.006 -0.50221603 0.00007913 0.00006166 0.00000000 VJTIM 1 Mu1.0019 In2.008 In2.006 -0.50027379 -0.00010326 -0.00010664 0.00000001 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.12852132 -0.00050204 -0.00037332 0.00000019 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.12754584 -0.00035953 -0.00027379 0.00000010 VJTIM 1 Mu1.0001 In2.008 In2.007 -1.05658918 -0.00051786 -0.00033783 0.00000017 VJTIM 1 Mu1.0002 In2.008 In2.007 -1.02406417 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Mu1.0015 In2.008 In2.007 -0.56481789 -0.00013902 -0.00013399 0.00000002 VJTIM 1 Mu1.0016 In2.008 In2.007 -0.56334503 -0.00134010 -0.00133376 0.00000179 VJTIM 1 Mu1.0017 In2.008 In2.007 -0.53729135 -0.00001036 -0.00001164 0.00000000 VJTIM 1 Mu1.0018 In2.008 In2.007 -0.51628713 -0.00016264 -0.00013479 0.00000002 VJTIM 1 Mu1.0019 In2.008 In2.007 -0.51434489 0.00018554 0.00018542 0.00000003 VJTIM 1 Mu1.0020 In2.008 In2.007 -0.14259242 0.00024378 0.00022482 0.00000005 VJTIM 1 Mu1.0021 In2.008 In2.007 -0.14161694 0.00033918 0.00028390 0.00000010 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.31360205 0.00003303 0.00003104 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.003 -0.28107704 -0.00000181 -0.00000167 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.26623039 -0.00044058 -0.00048643 0.00000021 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.26416204 -0.00003906 -0.00004273 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.26336747 -0.00007593 -0.00007396 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.24266605 -0.00008441 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0.22864224 0.00016629 -0.00016490 -0.00000003 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.93525794 -0.00024846 -0.00016669 0.00000004 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.90273293 0.00001399 0.00001012 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.88788628 0.00269911 0.00214136 0.00000578 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.88581792 0.00020397 0.00016097 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.88502335 0.00018517 0.00014728 0.00000003 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.86432194 0.00041208 0.00032058 0.00000013 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.83293152 0.00003628 0.00002890 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.51319826 0.00003250 0.00004519 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.51312474 0.00008409 0.00009357 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.004 -0.49216036 -0.00042036 -0.00035969 0.00000015 VJTIM 1 Mu1.0011 In2.009 In2.004 -0.47613073 0.00000487 0.00001552 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.004 -0.46417584 -0.00024518 -0.00028383 0.00000007 VJTIM 1 Mu1.0013 In2.009 In2.004 -0.46390607 0.00007074 0.00004181 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.004 -0.44415676 0.00008858 0.00024755 0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.004 -0.44348665 0.00017955 0.00022666 0.00000004 VJTIM 1 Mu1.0016 In2.009 In2.004 -0.44201378 0.00035910 0.00037903 0.00000014 VJTIM 1 Mu1.0017 In2.009 In2.004 -0.41596011 0.00000723 0.00000207 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.004 -0.39495589 -0.00049801 -0.00012249 0.00000006 VJTIM 1 Mu1.0019 In2.009 In2.004 -0.39301365 -0.00028964 -0.00035596 0.00000010 VJTIM 1 Mu1.0020 In2.009 In2.004 -0.02126118 0.00081900 0.00009922 0.00000008 VJTIM 1 Mu1.0021 In2.009 In2.004 -0.02028570 0.00079717 0.00011048 0.00000009 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.96337494 -0.00000951 -0.00002674 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.93084993 -0.00000236 -0.00000064 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.91600328 0.00251532 0.00196788 0.00000495 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.91393493 0.00017208 0.00013377 0.00000002 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.91314036 0.00002051 0.00002000 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.89243894 -0.00001304 0.00000555 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.86104853 0.00000076 0.00000335 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.54131526 -0.00006745 -0.00003979 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.54124175 0.00000919 0.00003007 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.52027736 0.00014913 0.00010448 0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.50424773 0.00000018 -0.00000001 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.49229285 0.00004113 0.00005686 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.49202308 -0.00001871 0.00002894 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.47227377 -0.00021763 -0.00007872 0.00000002 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.47160366 -0.00006051 -0.00006753 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.47013079 -0.00015700 -0.00017080 0.00000003 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.44407711 0.00000057 0.00000489 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.42307290 -0.00096411 -0.00035496 0.00000034 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.42113065 0.00002237 0.00003306 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.04937819 -0.00017530 -0.00004883 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.04840271 -0.00010354 -0.00002103 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -1.05963277 -0.00019519 -0.00011739 0.00000002 VJTIM 1 Mu1.0002 In2.009 In2.006 -1.02710776 -0.00000323 -0.00000311 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.006 -1.01226111 -0.00312770 -0.00228989 0.00000716 VJTIM 1 Mu1.0004 In2.009 In2.006 -1.01019275 -0.00026984 -0.00019748 0.00000005 VJTIM 1 Mu1.0005 In2.009 In2.006 -1.00939818 -0.00046456 -0.00031963 0.00000015 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.98869677 0.00001198 -0.00001702 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.95730635 0.00000150 -0.00000342 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.63757309 0.00029662 0.00025537 0.00000008 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.63749957 0.00030624 0.00033208 0.00000010 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.61653519 -0.00044158 -0.00036926 0.00000016 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.60050556 -0.00004037 -0.00002660 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.58855067 -0.00005621 -0.00006221 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.58828090 0.00007905 0.00030053 0.00000002 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.56853159 -0.00012594 -0.00038301 0.00000005 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.56786148 0.00006669 0.00008608 0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.56638861 -0.00051226 -0.00048961 0.00000025 VJTIM 1 Mu1.0017 In2.009 In2.006 -0.54033494 0.00000012 -0.00001191 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.006 -0.51933072 -0.00051809 -0.00094474 0.00000049 VJTIM 1 Mu1.0019 In2.009 In2.006 -0.51738848 -0.00014127 -0.00017429 0.00000002 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.14563601 0.00045996 0.00035433 0.00000016 VJTIM 1 Mu1.0021 In2.009 In2.006 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Mu1.0013 In2.009 In2.007 -0.60235200 0.00031347 0.00038071 0.00000012 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.58260269 0.00016076 0.00019134 0.00000003 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.58193258 -0.00007076 -0.00009081 0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.58045972 0.00042765 0.00035973 0.00000015 VJTIM 1 Mu1.0017 In2.009 In2.007 -0.55440604 -0.00000299 -0.00000024 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.007 -0.53340182 0.00066535 0.00109840 0.00000073 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.53145958 0.00015548 0.00018913 0.00000003 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.15970711 -0.00024152 -0.00019879 0.00000005 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.15873163 0.00063323 0.00046438 0.00000029 VJTIM 1 Mu1.0001 In2.009 In2.008 -1.13049886 0.00018759 0.00012919 0.00000002 VJTIM 1 Mu1.0002 In2.009 In2.008 -1.09797385 0.00000564 0.00000233 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -1.08312720 0.00047104 0.00030151 0.00000014 VJTIM 1 Mu1.0004 In2.009 In2.008 -1.08105885 0.00007610 0.00004826 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.008 -1.08026428 0.00036707 0.00022809 0.00000008 VJTIM 1 Mu1.0006 In2.009 In2.008 -1.05956286 -0.00004423 -0.00002742 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.008 -1.02817245 -0.00000375 -0.00000255 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.70843918 -0.00029183 -0.00020561 0.00000006 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.70836567 0.00023885 0.00016173 0.00000004 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.68740128 0.00026271 0.00023313 0.00000006 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.67137166 0.00003029 0.00002301 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.65941677 -0.00011865 -0.00010878 0.00000001 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.65914700 -0.00010506 -0.00011042 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.63939769 -0.00044325 -0.00040433 0.00000018 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.63872758 0.00005573 0.00004995 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.63725471 0.00045286 0.00042683 0.00000019 VJTIM 1 Mu1.0017 In2.009 In2.008 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0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.01232184 0.00033538 0.00002616 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.010 0.01913700 -0.00001363 0.00000183 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 0.03801314 -0.00004475 0.00001038 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.12061766 0.00000043 0.00000329 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.09979816 0.00001370 0.00000811 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 -0.06714413 0.00000061 0.00000031 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 -0.05178518 0.00028174 0.00009012 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.011 -0.04957323 -0.00014032 -0.00004170 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.011 -0.03107562 0.00008662 0.00001492 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.011 0.00038323 -0.00001042 0.00000002 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.01925937 -0.00087845 0.00010679 -0.00000009 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.16118759 0.00002724 0.00002259 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.14036809 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In2.003 In1.013 -0.13924664 -0.00001042 -0.00002591 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.12074902 0.00050562 0.00031576 0.00000016 VJTIM 2 Mu2.0007 In2.003 In1.013 -0.08929017 -0.00002003 -0.00000607 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.013 -0.07041404 -0.00006685 -0.00002909 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.013 0.23258405 -0.00013052 0.00012176 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.013 0.23329113 -0.00013229 0.00012269 -0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.013 0.25432771 -0.00012100 0.00009295 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.013 0.27034632 0.00000393 0.00000151 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.013 0.28160831 0.00012371 -0.00011881 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28251239 -0.00013082 0.00012132 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.24580737 -0.00002625 -0.00003581 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.22498787 0.00009593 0.00008153 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.19233384 -0.00000423 -0.00000389 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.17697489 -0.00057660 -0.00051395 0.00000030 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.17476294 0.00031607 0.00026939 0.00000009 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.15626533 0.00020141 0.00013174 0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.12480648 0.00000888 0.00000637 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 -0.10593034 0.00107940 0.00066147 0.00000071 VJTIM 2 Mu2.0009 In2.003 In1.014 0.19706774 -0.00023320 0.00019954 -0.00000005 VJTIM 2 Mu2.0010 In2.003 In1.014 0.19777483 0.00008833 -0.00009754 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.014 0.21881140 -0.00007322 0.00006390 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.014 0.23483002 0.00000465 -0.00000504 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.014 0.24609201 0.00028645 -0.00028093 -0.00000008 VJTIM 2 Mu2.0014 In2.003 In1.014 0.24699609 0.00029292 -0.00029536 -0.00000009 VJTIM 2 Mu2.0015 In2.003 In1.014 0.26601756 -0.00053183 0.00060372 -0.00000032 VJTIM 2 Mu2.0016 In2.003 In1.014 0.26769000 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In2.003 In1.015 0.20405214 -0.00009180 0.00006551 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.015 0.22007075 0.00000692 -0.00000588 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.015 0.23133274 -0.00018304 0.00017132 -0.00000003 VJTIM 2 Mu2.0014 In2.003 In1.015 0.23223682 -0.00035188 0.00033646 -0.00000012 VJTIM 2 Mu2.0015 In2.003 In1.015 0.25125830 0.00002391 -0.00002025 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.015 0.25293074 -0.00027047 0.00028015 -0.00000008 VJTIM 2 Mu2.0017 In2.003 In1.015 0.25417818 -0.00032778 0.00031266 -0.00000010 VJTIM 2 Mu2.0018 In2.003 In1.015 0.28082268 -0.00001620 0.00002055 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.31491949 0.00001728 0.00001780 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.29409999 0.00000715 -0.00002159 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.26144596 0.00000224 -0.00000011 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.24608701 -0.00020778 -0.00022101 0.00000005 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.24387506 0.00001555 0.00000360 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.22537744 0.00042275 0.00046416 0.00000020 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.19391860 -0.00002562 -0.00001705 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.016 -0.17504246 -0.00011424 -0.00010720 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.016 0.12795563 -0.00008898 0.00006183 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.016 0.12866271 -0.00000777 0.00000342 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.14969929 -0.00009700 0.00007879 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.016 0.16571790 0.00000752 -0.00000298 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.17697989 0.00012843 -0.00010619 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.016 0.17788397 -0.00003016 0.00002756 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.016 0.19690544 -0.00024712 0.00020947 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.016 0.19857789 -0.00041166 0.00045725 -0.00000019 VJTIM 2 Mu2.0017 In2.003 In1.016 0.19982533 -0.00011439 0.00009833 -0.00000001 VJTIM 2 Mu2.0018 In2.003 In1.016 0.22646983 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In2.003 In1.017 0.11314190 -0.00002234 0.00002394 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.017 0.12916051 0.00000545 -0.00000539 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.14042251 0.00002491 -0.00002171 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.14132658 -0.00018088 0.00012081 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.017 0.16034806 0.00007746 -0.00005201 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.017 0.16202050 -0.00034743 0.00030227 -0.00000011 VJTIM 2 Mu2.0017 In2.003 In1.017 0.16326794 -0.00017935 0.00013251 -0.00000002 VJTIM 2 Mu2.0018 In2.003 In1.017 0.18991244 -0.00004185 0.00005103 0.00000000 VJTIM 2 Mu2.0019 In2.003 In1.017 0.20937303 0.00002240 -0.00006567 0.00000000 VJTIM 2 Mu2.0020 In2.003 In1.017 0.21248817 0.00009794 -0.00008558 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.10377389 0.00000266 0.00000113 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.08295439 -0.00013234 -0.00005310 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.05030036 0.00000441 0.00000166 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.03494142 0.00000053 0.00000023 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.03272946 0.00005900 0.00001207 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.01423185 0.00036674 0.00002619 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.007 0.01722700 -0.00002455 0.00000252 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.03610314 0.00011264 -0.00002572 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.11977421 -0.00000208 0.00000161 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.09895471 -0.00001668 -0.00000483 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.06630068 0.00000353 0.00000123 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.05094173 0.00016117 0.00004802 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.04872978 -0.00027283 -0.00008191 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.03023217 -0.00005152 -0.00001433 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.008 0.00122668 -0.00000683 0.00000005 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.008 0.02010282 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In2.004 In1.009 -0.19742197 -0.00005749 -0.00005081 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.19651789 0.00007015 0.00005664 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.17749641 -0.00007571 -0.00008729 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.17582397 -0.00050778 -0.00027551 0.00000014 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.17457653 -0.00009177 -0.00010564 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.14793203 -0.00003964 0.00000375 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.12847145 0.00017256 0.00014880 0.00000003 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.12535630 0.00021268 0.00017615 0.00000004 VJTIM 2 Mu2.0021 In2.004 In1.009 0.19707545 0.00003256 -0.00002870 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.24619393 0.00048901 -0.00056864 -0.00000028 VJTIM 2 Mu2.0023 In2.004 In1.009 0.24639478 -0.00051070 0.00058845 -0.00000030 VJTIM 2 Mu2.0024 In2.004 In1.009 0.29551309 0.00009986 -0.00012715 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.72351977 -0.00001432 -0.00001309 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.70270027 0.00033221 0.00028702 0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.67004624 -0.00001931 -0.00002103 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.65468729 -0.00012482 -0.00011953 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.65247534 -0.00012348 -0.00012495 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.63397773 -0.00134452 -0.00123615 0.00000166 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.60251888 0.00011889 0.00011850 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.58364274 0.00022698 0.00022005 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.28064466 -0.00001077 0.00000543 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.27993757 -0.00000622 0.00000994 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.25890099 -0.00018496 -0.00014450 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.24288238 -0.00001045 -0.00001006 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.23162039 0.00000160 -0.00002846 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.23071631 0.00002197 0.00004787 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.21169484 0.00009461 0.00008353 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.21002240 0.00002896 0.00004518 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.20877495 0.00011464 0.00009404 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.18213045 0.00006804 0.00007138 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.16266987 -0.00025067 -0.00021786 0.00000005 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.15955473 -0.00016640 -0.00015791 0.00000003 VJTIM 2 Mu2.0021 In2.004 In1.010 0.16287702 0.00001040 -0.00000820 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.21199550 -0.00014454 0.00010585 -0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.010 0.21219636 0.00026696 -0.00023223 -0.00000006 VJTIM 2 Mu2.0024 In2.004 In1.010 0.26131466 0.00021247 -0.00024388 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.74227355 0.00017355 0.00013475 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.72145404 0.00000084 -0.00000814 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.68880001 -0.00001048 -0.00000902 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.67344107 -0.00140523 -0.00134387 0.00000189 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.67122911 0.00127483 0.00122195 0.00000156 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.65273150 -0.00003417 0.00000840 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.62127265 0.00003897 0.00003414 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.60239651 0.00476512 0.00476164 0.00002269 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.29939843 0.00008038 0.00006713 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.29869135 -0.00007666 -0.00006083 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.27765477 -0.00003902 -0.00003905 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.26163616 0.00001688 0.00001420 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.25037417 -0.00008826 -0.00011149 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.24947009 -0.00008568 -0.00011079 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23044861 -0.00025450 -0.00022018 0.00000006 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.22877617 0.00029997 0.00031401 0.00000009 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.22752873 0.00024519 0.00021358 0.00000005 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.20088423 0.00007026 0.00004123 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18142365 0.00058381 0.00066582 0.00000039 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17830850 -0.00062060 -0.00067330 0.00000042 VJTIM 2 Mu2.0021 In2.004 In1.011 0.14412325 -0.00031208 0.00028005 -0.00000009 VJTIM 2 Mu2.0022 In2.004 In1.011 0.19324173 -0.00138667 0.00134843 -0.00000187 VJTIM 2 Mu2.0023 In2.004 In1.011 0.19344258 -0.00125969 0.00123391 -0.00000155 VJTIM 2 Mu2.0024 In2.004 In1.011 0.24256089 -0.00647382 0.00741607 -0.00004801 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.78284348 0.00024260 0.00021262 0.00000005 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.76202397 0.00009448 0.00009377 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.72936995 0.00001380 0.00001181 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.71401100 -0.00062595 -0.00059026 0.00000037 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.71179905 -0.00189505 -0.00172499 0.00000327 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.69330143 -0.00030432 -0.00027837 0.00000008 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.66184258 -0.00003707 -0.00003868 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.64296644 -0.00859285 -0.00824625 0.00007086 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.33996836 -0.00001802 -0.00001961 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.33926128 -0.00003289 -0.00001920 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.31822470 -0.00009169 -0.00008198 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.30220609 0.00000279 -0.00000069 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.29094410 -0.00005771 -0.00003621 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.29004002 -0.00005827 -0.00004528 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.27101855 0.00015833 0.00014515 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.26934610 0.00019039 0.00016983 0.00000003 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.26809866 -0.00031853 -0.00020494 0.00000007 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.24145416 0.00002125 0.00001435 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.22199358 0.00009217 0.00012676 0.00000001 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.21887843 -0.00059730 -0.00021098 0.00000013 VJTIM 2 Mu2.0021 In2.004 In1.012 0.10355332 -0.00010139 0.00006374 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.012 0.15267180 -0.00042987 0.00034665 -0.00000015 VJTIM 2 Mu2.0023 In2.004 In1.012 0.15287265 -0.00044892 0.00040288 -0.00000018 VJTIM 2 Mu2.0024 In2.004 In1.012 0.20199096 -0.00087966 0.00091746 -0.00000081 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.83194695 -0.00000924 -0.00000871 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.81112745 0.00016941 0.00020219 0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.77847342 -0.00000677 -0.00000215 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.76311447 -0.00016021 -0.00012051 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.76090252 -0.00007797 -0.00004292 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.74240491 -0.00200137 -0.00197358 0.00000395 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.71094606 0.00015792 0.00012717 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.69206992 0.00036142 0.00034436 0.00000012 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.38907184 -0.00003484 -0.00000290 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.38836475 -0.00001447 0.00001513 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.36732817 -0.00048539 -0.00055277 0.00000027 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.35130956 0.00004181 0.00002067 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.34004757 -0.00015756 -0.00016403 0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.33914349 0.00016233 0.00018280 0.00000003 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.32012202 0.00036594 0.00048558 0.00000018 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.31844958 0.00133314 0.00106552 0.00000142 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31720213 0.00036962 0.00049767 0.00000018 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.29055763 0.00023040 0.00020229 0.00000005 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.27109705 -0.00150298 -0.00177330 0.00000267 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.26798191 -0.00149348 -0.00176543 0.00000264 VJTIM 2 Mu2.0021 In2.004 In1.013 0.05444984 -0.00000018 -0.00000103 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 0.10356832 -0.00109914 0.00063537 -0.00000070 VJTIM 2 Mu2.0023 In2.004 In1.013 0.10376918 0.00133927 -0.00078059 -0.00000105 VJTIM 2 Mu2.0024 In2.004 In1.013 0.15288748 0.00036132 -0.00029853 -0.00000011 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.86746326 -0.00034352 -0.00023995 0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.84664375 -0.00031696 -0.00023120 0.00000007 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.81398972 0.00004036 0.00003325 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.79863078 0.00251841 0.00217999 0.00000549 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.79641882 -0.00201080 -0.00171546 0.00000345 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.77792121 -0.00070728 -0.00055590 0.00000039 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.74646236 -0.00000773 -0.00001006 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.72758622 -0.00591394 -0.00541845 0.00003204 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.42458814 -0.00003190 0.00007682 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.42388106 0.00008449 0.00003294 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.40284448 0.00007999 0.00008357 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.38682587 0.00000664 0.00001765 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.37556388 -0.00040814 -0.00054155 0.00000022 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.37465980 -0.00062164 -0.00067354 0.00000042 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.35563832 0.00051311 0.00024490 0.00000013 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.35396588 0.00034765 0.00043086 0.00000015 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.35271844 -0.00039518 -0.00034331 0.00000014 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.32607394 0.00003360 0.00003311 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.30661336 -0.00080477 -0.00072990 0.00000059 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.30349821 0.00015441 0.00040752 0.00000006 VJTIM 2 Mu2.0021 In2.004 In1.014 0.01893354 -0.00046729 0.00004081 -0.00000002 VJTIM 2 Mu2.0022 In2.004 In1.014 0.06805202 -0.00015890 0.00006208 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.014 0.06825287 0.00880949 -0.00350611 -0.00003089 VJTIM 2 Mu2.0024 In2.004 In1.014 0.11737118 -0.00452467 0.00305617 -0.00001383 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.88222252 0.00070142 0.00052106 0.00000037 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.86140302 0.00040964 0.00030897 0.00000013 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.82874899 -0.00000441 -0.00000348 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.81339004 -0.00316004 -0.00260376 0.00000823 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.81117809 -0.00099914 -0.00087108 0.00000087 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.79268047 -0.00138903 -0.00118355 0.00000164 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.76122163 0.00006208 0.00004769 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.74234549 -0.00363521 -0.00331350 0.00001205 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.43934741 0.00006237 0.00001270 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.43864032 -0.00011756 -0.00007313 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.41760374 -0.00050782 -0.00051098 0.00000026 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.40158513 -0.00000820 -0.00001788 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.39032314 0.00038420 0.00043842 0.00000017 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38941906 0.00041573 0.00051031 0.00000021 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.37039759 -0.00048429 -0.00038115 0.00000018 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.36872515 0.00037581 0.00036932 0.00000014 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36747770 0.00024771 0.00030674 0.00000008 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34083320 0.00005905 0.00007611 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.32137262 -0.00099665 -0.00126046 0.00000126 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.31825747 0.00010716 0.00020038 0.00000002 VJTIM 2 Mu2.0021 In2.004 In1.015 0.00417427 -0.00035491 0.00001031 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 0.05329275 -0.00144134 0.00046920 -0.00000068 VJTIM 2 Mu2.0023 In2.004 In1.015 0.05349361 -0.00236184 0.00076620 -0.00000181 VJTIM 2 Mu2.0024 In2.004 In1.015 0.10261191 0.00215208 -0.00119783 -0.00000258 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.93657537 -0.00022813 -0.00016382 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.91575587 0.00031364 0.00031409 0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.88310184 -0.00001843 -0.00001232 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.86774289 0.00093521 0.00074698 0.00000070 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.86553094 -0.00002640 -0.00001619 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.84703333 -0.00216605 -0.00200465 0.00000434 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.81557448 0.00018475 0.00013911 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.79669834 0.00068748 0.00059812 0.00000041 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.49370026 -0.00006824 -0.00001470 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.49299318 0.00001062 0.00001258 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.47195660 -0.00026014 -0.00023087 0.00000006 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.45593798 0.00000878 -0.00000394 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.44467599 -0.00016187 -0.00016044 0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.44377191 -0.00005061 -0.00002856 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.42475044 0.00044357 0.00041084 0.00000018 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.42307800 0.00085500 0.00032092 0.00000027 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.42183055 0.00014615 0.00019964 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.39518605 0.00017158 0.00017959 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.37572547 -0.00071159 -0.00107704 0.00000077 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.37261033 -0.00090462 -0.00118961 0.00000108 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.05017858 -0.00007295 -0.00001199 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.00106010 -0.00011244 -0.00000064 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.00085924 0.00227505 0.00001120 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.016 0.04825906 0.00221900 -0.00063277 -0.00000140 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.97313276 0.00051156 0.00035645 0.00000018 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.95231325 0.00037743 0.00028031 0.00000011 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.91965923 -0.00001459 -0.00000834 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.90430028 -0.00258715 -0.00202411 0.00000524 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.90208833 -0.00036578 -0.00030057 0.00000011 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.88359071 -0.00122132 -0.00101980 0.00000125 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.85213186 0.00007886 0.00005186 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.83325572 -0.00154449 -0.00130140 0.00000201 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.53025764 0.00004545 0.00000698 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.52955056 -0.00011349 -0.00005195 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.50851398 -0.00050079 -0.00042433 0.00000021 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.49249537 0.00001125 -0.00000283 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.48123338 0.00011363 0.00005523 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.48032930 0.00024268 0.00023778 0.00000006 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.46130782 -0.00030744 -0.00018059 0.00000006 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.45963538 0.00070836 0.00061668 0.00000044 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.45838794 0.00026943 0.00028562 0.00000008 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.43174344 0.00013064 0.00010904 0.00000001 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.41228286 -0.00055883 -0.00031717 0.00000018 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.40916771 -0.00013002 -0.00012784 0.00000002 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.08673596 0.00011226 0.00003161 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.03761748 -0.00141920 -0.00027800 0.00000039 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.03741663 -0.00197413 -0.00042978 0.00000085 VJTIM 2 Mu2.0024 In2.004 In1.017 0.01170168 -0.00520234 0.00035855 -0.00000187 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.13189090 0.00000055 0.00000033 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.11107140 0.00009596 0.00005452 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.07841737 -0.00000499 -0.00000203 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.06305842 -0.00003603 -0.00002157 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.06084647 -0.00001708 -0.00001750 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.04234886 0.00056237 0.00010926 0.00000006 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.01089001 -0.00004148 -0.00000254 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.00798613 0.00016895 -0.00000849 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.14789122 -0.00002831 -0.00002226 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.12707171 -0.00000001 0.00000039 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 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0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.18767173 0.00007311 0.00007814 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.010 0.13476002 -0.00000057 0.00000003 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.18387850 -0.00008568 0.00008338 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.010 0.18407935 0.00004835 -0.00004725 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.010 0.23319766 -0.00003542 0.00004028 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.77039055 -0.00022616 -0.00020504 0.00000005 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.74957105 0.00005616 0.00006164 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.71691702 0.00000561 0.00000322 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.70155807 -0.00175481 -0.00160275 0.00000281 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.69934612 -0.00063560 -0.00060955 0.00000039 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.68084851 -0.00018538 -0.00011813 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.64938966 0.00006054 0.00005406 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.63051352 0.00723730 0.00700392 0.00005069 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.32751544 -0.00003672 -0.00002506 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.32680835 -0.00001356 -0.00001759 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.30577177 -0.00003843 -0.00002591 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.28975316 -0.00001170 -0.00001401 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.27849117 0.00006259 0.00005819 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.27758709 0.00006230 0.00004005 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.25856562 -0.00029026 -0.00018533 0.00000005 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.25689318 0.00004421 0.00002147 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.25564573 0.00010169 0.00008357 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.22900123 -0.00001632 -0.00001289 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.20954065 -0.00054539 -0.00019440 0.00000011 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.20642551 0.00020699 0.00024089 0.00000005 VJTIM 2 Mu2.0021 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0.00003893 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.36737829 -0.00003781 -0.00003706 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.34634171 0.00001337 0.00001128 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.33032310 -0.00000098 -0.00000125 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.31906110 0.00000814 0.00000496 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.31815702 0.00000973 0.00000426 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.29913555 0.00041356 0.00043129 0.00000018 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.29746311 -0.00002569 -0.00002469 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.29621566 -0.00043806 -0.00045913 0.00000020 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.26957116 -0.00000431 -0.00000342 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.25011058 -0.00007967 -0.00000777 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.24699544 0.00013405 0.00003303 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.012 0.07543631 0.00003037 -0.00001184 0.00000000 VJTIM 2 Mu2.0022 In2.005 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0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.39544518 0.00024061 0.00020068 0.00000005 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.37942657 -0.00003335 -0.00004202 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.36816458 0.00002906 0.00003723 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.36726050 -0.00003774 -0.00004614 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.34823903 -0.00030425 -0.00038683 0.00000012 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.34656658 -0.00023233 -0.00019796 0.00000005 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.34531914 -0.00030631 -0.00037460 0.00000011 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.31867464 -0.00004710 -0.00004475 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.29921406 0.00031023 0.00033362 0.00000010 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.29609891 0.00031176 0.00038083 0.00000012 VJTIM 2 Mu2.0021 In2.005 In1.013 0.02633284 -0.00000356 0.00000051 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.013 0.07545132 0.00016554 -0.00007107 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.013 0.07565217 -0.00025159 0.00010977 -0.00000003 VJTIM 2 Mu2.0024 In2.005 In1.013 0.12477048 -0.00006858 0.00004853 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.89558026 0.00023102 0.00023323 0.00000005 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.87476076 -0.00000389 -0.00000694 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.84210673 -0.00001721 -0.00001255 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.82674778 0.00267753 0.00221000 0.00000592 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.82453583 0.00085738 0.00078593 0.00000067 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.80603822 0.00051148 0.00045636 0.00000023 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.77457937 -0.00008789 -0.00008093 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.75570323 -0.00864703 -0.00768071 0.00006642 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.45270515 -0.00005848 -0.00011414 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.45199806 0.00009323 0.00010931 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.43096148 -0.00009652 -0.00009531 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.41494287 0.00000815 0.00000928 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.40368088 0.00008124 0.00012819 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.40277680 0.00014021 0.00014502 0.00000002 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.38375533 -0.00004856 -0.00065551 0.00000003 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.38208289 -0.00005006 -0.00006233 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.38083544 -0.00004598 -0.00005322 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.35419094 -0.00000761 -0.00000788 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.33473036 -0.00022465 0.00015821 -0.00000004 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.33161522 -0.00004384 -0.00010424 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.00918347 0.00025108 0.00001521 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.014 0.03993501 0.00019621 -0.00005622 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.014 0.04013587 -0.00170042 0.00040467 -0.00000069 VJTIM 2 Mu2.0024 In2.005 In1.014 0.08925417 0.00088188 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In2.005 In1.015 -0.41844015 -0.00009824 -0.00011825 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.41753607 -0.00008493 -0.00009970 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.39851459 -0.00013624 -0.00000882 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.39684215 -0.00006448 -0.00005711 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.39559471 -0.00012531 -0.00014657 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.36895021 -0.00001261 -0.00001627 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.34948963 0.00035247 0.00028011 0.00000010 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.34637448 -0.00004297 -0.00006555 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.02394273 0.00029436 0.00003719 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.015 0.02517575 0.00035678 -0.00005441 -0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.015 0.02537660 0.00056267 -0.00008709 -0.00000005 VJTIM 2 Mu2.0024 In2.005 In1.015 0.07449491 -0.00043731 0.00018228 -0.00000008 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.96469238 0.00020992 0.00015229 0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.94387287 0.00001230 -0.00002431 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.91121885 0.00001317 0.00001597 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.89585990 0.00118771 0.00091237 0.00000108 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.89364795 -0.00017957 -0.00020271 0.00000004 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.87515033 -0.00235938 -0.00222495 0.00000525 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.84369149 0.00019255 0.00014160 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.82481535 0.00108617 0.00090535 0.00000098 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.52181726 0.00003730 -0.00002506 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.52111018 0.00004496 0.00002816 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.50007360 0.00005865 0.00000652 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.48405499 -0.00004830 -0.00005145 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.47279300 0.00001905 0.00001364 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.47188892 0.00003492 0.00000984 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.45286745 -0.00015167 -0.00028790 0.00000004 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.45119500 -0.00008157 0.00002328 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.44994756 -0.00012439 -0.00015530 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.42330306 -0.00003756 -0.00003934 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.40384248 0.00055881 0.00039824 0.00000022 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.40072733 0.00026485 0.00033973 0.00000009 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.07829559 -0.00001894 -0.00000471 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.02917710 -0.00007134 -0.00001608 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.02897625 -0.00039090 -0.00006374 0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.016 0.02014205 -0.00043352 0.00005180 -0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.017 -1.00124976 -0.00050119 -0.00036122 0.00000018 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.98043026 0.00001745 0.00002441 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.94777623 0.00000432 0.00000361 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.93241729 -0.00303924 -0.00239207 0.00000727 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.93020533 0.00022469 0.00018512 0.00000004 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.91170772 -0.00090376 -0.00080785 0.00000073 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.88024887 0.00004107 0.00002302 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.86137273 -0.00237966 -0.00192884 0.00000459 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.55837465 -0.00000870 0.00002084 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.55766757 -0.00004340 -0.00009892 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.53663099 0.00015821 0.00009339 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.52061237 -0.00001907 -0.00001192 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.50935038 -0.00005448 0.00001933 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.50844630 -0.00005307 -0.00004652 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.48942483 0.00001912 0.00012887 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.48775239 -0.00013788 -0.00011551 0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.48650494 -0.00015368 -0.00016752 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.45986044 -0.00002528 -0.00001678 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.44039986 -0.00072382 -0.00013068 0.00000009 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.43728472 0.00000807 0.00000491 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.11485297 0.00005999 0.00002829 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.06573449 0.00030442 0.00012244 0.00000004 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.06553363 0.00042490 0.00015923 0.00000007 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.01641533 0.00103022 0.00009858 0.00000010 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.22814873 -0.00000608 -0.00000450 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.20732922 0.00031837 0.00027586 0.00000009 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.17467519 -0.00000789 -0.00000776 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.15931625 -0.00016650 -0.00012706 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.15710429 -0.00030223 -0.00023457 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.13860668 -0.00088046 -0.00057855 0.00000051 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.10714783 0.00003204 0.00001922 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.08827169 -0.00012169 -0.00006347 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.21472639 0.00008739 -0.00006616 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.007 0.21543347 0.00005536 -0.00003799 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23647005 0.00032357 -0.00026243 -0.00000008 VJTIM 2 Mu2.0012 In2.006 In1.007 0.25248866 -0.00002262 0.00001050 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.007 0.26375065 -0.00038031 0.00038944 -0.00000015 VJTIM 2 Mu2.0014 In2.006 In1.007 0.26465473 0.00028533 -0.00028984 -0.00000008 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28367621 0.00006874 -0.00006022 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.28534865 0.00053368 -0.00053639 -0.00000029 VJTIM 2 Mu2.0017 In2.006 In1.007 0.28659609 -0.00004880 0.00007031 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.24414904 -0.00001460 -0.00002462 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.22332954 -0.00007059 -0.00006761 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.19067551 -0.00000217 -0.00000212 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.17531657 -0.00033504 -0.00028389 0.00000010 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.17310461 0.00062360 0.00054426 0.00000034 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.15460700 -0.00028876 -0.00017829 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.12314815 0.00000912 0.00000571 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.10427201 0.00099128 0.00059894 0.00000059 VJTIM 2 Mu2.0009 In2.006 In1.008 0.19872607 -0.00009423 0.00010478 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.008 0.19943315 0.00024313 -0.00021062 -0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.008 0.22046973 0.00006605 -0.00002076 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 0.23648834 0.00001117 -0.00001453 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.008 0.24775034 0.00029494 -0.00029669 -0.00000009 VJTIM 2 Mu2.0014 In2.006 In1.008 0.24865442 0.00033760 -0.00033458 -0.00000011 VJTIM 2 Mu2.0015 In2.006 In1.008 0.26767589 0.00011786 -0.00012336 -0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.008 0.26934833 0.00033979 -0.00031620 -0.00000011 VJTIM 2 Mu2.0017 In2.006 In1.008 0.27059577 0.00052002 -0.00059312 -0.00000031 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29724028 0.00000004 -0.00000959 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.81369618 0.00005200 0.00004033 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.79287667 -0.00110600 -0.00087111 0.00000096 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.76022265 0.00006127 0.00006219 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.74486370 0.00050354 0.00042328 0.00000021 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.74265175 0.00084036 0.00071751 0.00000060 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.72415413 0.00309025 0.00258957 0.00000800 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.69269528 -0.00022523 -0.00022003 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.67381914 0.00029624 0.00028029 0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.37082106 0.00007014 0.00007109 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.37011398 0.00004490 0.00004630 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.34907740 0.00013642 0.00021799 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.33305879 0.00010098 0.00006683 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.32179680 0.00042288 0.00052600 0.00000022 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.32089272 -0.00037419 -0.00045386 0.00000017 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.30187124 0.00020844 0.00020069 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.30019880 -0.00051877 -0.00053682 0.00000028 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.29895136 0.00033915 0.00033416 0.00000011 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.27230686 -0.00006714 -0.00004581 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.25284628 0.00083008 0.00094121 0.00000078 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.24973113 0.00078952 0.00091670 0.00000072 VJTIM 2 Mu2.0021 In2.006 In1.009 0.07270062 -0.00002419 0.00001195 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.12181910 -0.00046653 0.00030673 -0.00000014 VJTIM 2 Mu2.0023 In2.006 In1.009 0.12201995 0.00004956 -0.00001915 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.009 0.17113826 0.00004287 -0.00004938 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.84789460 0.00003459 0.00002720 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.82707510 -0.00081064 -0.00062797 0.00000051 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.79442107 0.00005146 0.00004437 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.77906213 0.00020122 0.00020240 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.77685017 0.00018251 0.00019839 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.75835256 0.00168976 0.00148439 0.00000251 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.72689371 -0.00013695 -0.00013041 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.70801757 -0.00022673 -0.00020265 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.40501949 -0.00009524 -0.00011407 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.40431241 -0.00010363 -0.00012407 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.38327583 0.00034011 0.00033684 0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.36725721 -0.00001323 -0.00002234 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.35599522 0.00036603 0.00045462 0.00000017 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.35509114 -0.00032343 -0.00039450 0.00000013 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.33606967 -0.00006243 -0.00008227 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.33439723 -0.00013555 -0.00021584 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.33314978 -0.00003401 -0.00003159 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.30650528 0.00000550 0.00001760 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.28704470 0.00055752 0.00066162 0.00000037 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.28392956 0.00053814 0.00063155 0.00000034 VJTIM 2 Mu2.0021 In2.006 In1.010 0.03850219 0.00001796 -0.00000479 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.010 0.08762067 -0.00060325 0.00029984 -0.00000018 VJTIM 2 Mu2.0023 In2.006 In1.010 0.08782153 0.00021452 -0.00010967 -0.00000002 VJTIM 2 Mu2.0024 In2.006 In1.010 0.13693983 0.00010471 -0.00008173 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.86664838 -0.00045462 -0.00032663 0.00000015 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.84582887 0.00028487 0.00021840 0.00000006 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.81317484 -0.00001269 -0.00001034 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.79781590 0.00192871 0.00164896 0.00000318 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.79560395 -0.00269188 -0.00232802 0.00000627 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.77710633 0.00080038 0.00060628 0.00000049 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.74564748 -0.00007619 -0.00006515 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.72677134 -0.00505368 -0.00463551 0.00002343 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.42377326 -0.00009279 -0.00004214 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.42306618 0.00001927 -0.00009731 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.40202960 0.00017858 0.00021635 0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.38601099 -0.00009931 -0.00009899 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.37474900 -0.00062867 -0.00069110 0.00000043 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.37384492 -0.00046413 -0.00061414 0.00000029 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.35482344 0.00038055 0.00032943 0.00000013 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.35315100 -0.00023654 -0.00029353 0.00000007 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.35190356 -0.00054171 -0.00029526 0.00000016 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.32525906 0.00000986 -0.00001713 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.30579848 -0.00010891 -0.00034786 0.00000004 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30268333 0.00072178 0.00065751 0.00000047 VJTIM 2 Mu2.0021 In2.006 In1.011 0.01974842 -0.00045263 0.00004265 -0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.011 0.06886690 0.00895529 -0.00360264 -0.00003226 VJTIM 2 Mu2.0023 In2.006 In1.011 0.06906775 -0.00028393 0.00011079 -0.00000003 VJTIM 2 Mu2.0024 In2.006 In1.011 0.11818606 -0.00473418 0.00319985 -0.00001515 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.90721831 -0.00030077 -0.00028522 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.88639880 -0.00009667 -0.00008270 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.85374478 -0.00003327 -0.00002558 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.83838583 0.00065606 0.00060093 0.00000039 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.83617388 0.00341316 0.00282321 0.00000964 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.81767626 0.00041927 0.00038817 0.00000016 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.78621742 0.00003855 0.00003465 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.76734128 0.00873817 0.00769866 0.00006727 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.46434319 0.00010464 0.00011680 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.46363611 -0.00007400 -0.00013015 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.44259953 -0.00004769 -0.00005631 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.42658092 -0.00001289 -0.00000384 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.41531893 -0.00010466 -0.00010701 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.41441485 -0.00008223 -0.00012851 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.39539338 -0.00009484 -0.00009401 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.39372093 0.00001010 -0.00001281 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.39247349 -0.00001581 -0.00069859 0.00000001 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.36582899 0.00000692 0.00000166 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.34636841 -0.00003358 -0.00007973 0.00000000 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.34325326 -0.00025847 0.00015533 -0.00000004 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.02082152 -0.00016896 -0.00002619 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 0.02829697 0.00125146 -0.00021075 -0.00000026 VJTIM 2 Mu2.0023 In2.006 In1.012 0.02849782 -0.00015002 0.00003288 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.012 0.07761612 -0.00066838 0.00030910 -0.00000021 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.95632178 0.00004006 0.00002732 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.93550228 -0.00058914 -0.00049184 0.00000029 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.90284825 0.00003741 0.00002262 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.88748930 -0.00072639 -0.00055994 0.00000041 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.88527735 -0.00101276 -0.00078997 0.00000080 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.86677974 0.00025664 0.00039596 0.00000010 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.83532089 -0.00010726 -0.00007307 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.81644475 -0.00039845 -0.00034328 0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.51344667 -0.00026843 -0.00033595 0.00000009 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.51273958 -0.00029859 -0.00034229 0.00000010 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.49170301 0.00118982 0.00080495 0.00000096 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.47568439 -0.00018711 -0.00014551 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.46442240 0.00024635 0.00027209 0.00000007 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46351832 -0.00013797 -0.00016002 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.44449685 -0.00059793 -0.00067621 0.00000040 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.44282441 0.00070056 0.00050670 0.00000035 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44157696 -0.00084554 -0.00091658 0.00000077 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.41493246 0.00013008 0.00012652 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39547188 -0.00016269 -0.00020523 0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.39235674 -0.00021551 -0.00032220 0.00000007 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.06992499 -0.00009086 -0.00003169 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.02080651 -0.00084373 -0.00010586 0.00000009 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.02060565 0.00031437 0.00004532 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.013 0.02851265 0.00020014 -0.00003300 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.99183809 0.00000088 0.00005913 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.97101858 0.00004842 0.00003359 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.93836455 -0.00003522 -0.00002795 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.92300561 -0.00338192 -0.00263939 0.00000893 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.92079366 0.00399727 0.00311901 0.00001247 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.90229604 -0.00022397 -0.00017619 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.87083719 0.00004729 0.00004159 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.85196105 0.00638629 0.00533293 0.00003406 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.54896297 0.00005588 -0.00007717 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.54825589 -0.00002921 0.00008556 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.52721931 -0.00009201 -0.00008619 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.51120070 -0.00000322 0.00000478 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.49993871 -0.00049908 -0.00049948 0.00000025 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.49903463 -0.00045183 -0.00045825 0.00000021 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.48001315 -0.00062768 -0.00021486 0.00000013 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.47834071 -0.00002986 -0.00003633 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47709327 0.00072755 0.00027699 0.00000020 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.45044877 -0.00000544 -0.00001408 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.43098819 -0.00029058 -0.00065825 0.00000019 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.42787304 0.00026004 0.00063392 0.00000016 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.10544129 0.00824571 0.00450635 0.00003716 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.05632281 0.00607963 0.00197600 0.00001201 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.05612196 0.00585912 0.00189208 0.00001109 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.00700365 -0.00314660 -0.00013335 0.00000042 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.00659735 -0.00096493 -0.00070296 0.00000068 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.98577785 0.00022832 0.00010970 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.95312382 -0.00001257 -0.00000768 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.93776487 0.00286223 0.00216525 0.00000620 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.93555292 0.00255136 0.00197308 0.00000503 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.91705531 0.00014605 0.00019475 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.88559646 0.00001446 0.00001306 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.86672032 0.00395745 0.00328048 0.00001298 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.56372224 0.00036880 0.00041233 0.00000015 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.56301515 -0.00035470 -0.00047720 0.00000017 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.54197857 -0.00050852 -0.00058619 0.00000030 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.52595996 0.00004373 0.00004849 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.51469797 -0.00022343 -0.00025993 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.51379389 0.00000343 -0.00005027 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.49477242 0.00045472 0.00040152 0.00000018 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.49309998 0.00003736 -0.00000995 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.49185253 0.00027160 -0.00004899 -0.00000001 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.46520803 0.00001071 0.00002126 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.44574745 -0.00016102 -0.00017125 0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.44263231 0.00022832 0.00046855 0.00000011 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.12020056 -0.00068111 -0.00047057 0.00000032 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.07108208 -0.00166313 -0.00060519 0.00000101 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.07088122 -0.00104851 -0.00045296 0.00000047 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.02176292 0.00123857 0.00014939 0.00000019 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.06095020 0.00030592 0.00021853 0.00000007 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.04013070 -0.00102310 -0.00078338 0.00000080 VJTIM 2 Mu2.0003 In2.006 In1.016 -1.00747667 0.00005676 0.00003507 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.99211773 -0.00132750 -0.00096154 0.00000128 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.98990577 -0.00064771 -0.00046351 0.00000030 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.97140816 0.00171687 0.00148499 0.00000255 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.93994931 -0.00019183 -0.00013181 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.92107317 -0.00075010 -0.00059435 0.00000045 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.61807509 -0.00035561 -0.00035038 0.00000012 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.61736801 -0.00012682 -0.00006677 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.59633143 0.00104249 0.00052846 0.00000055 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.58031282 -0.00013583 -0.00009863 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.56905082 0.00022267 0.00020792 0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.56814675 -0.00030333 -0.00033336 0.00000010 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.54912527 -0.00063606 -0.00055452 0.00000035 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.54745283 0.00044996 0.00005344 0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.54620539 -0.00048003 -0.00043404 0.00000021 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.51956088 0.00008313 0.00008894 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.50010030 0.00029880 0.00052574 0.00000016 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.49698516 0.00019800 0.00020843 0.00000004 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.17455341 0.00089963 0.00074152 0.00000067 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.12543493 -0.00234056 -0.00150476 0.00000352 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.12523408 0.00124277 0.00082378 0.00000102 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.07611577 0.00147991 0.00062803 0.00000093 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.09750759 -0.00069366 -0.00048319 0.00000034 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.07668808 -0.00015999 -0.00014024 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.017 -1.04403406 0.00001242 0.00000606 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.017 -1.02867511 0.00255958 0.00184483 0.00000472 VJTIM 2 Mu2.0005 In2.006 In1.017 -1.02646316 0.00081286 0.00059207 0.00000048 VJTIM 2 Mu2.0006 In2.006 In1.017 -1.00796554 0.00071087 0.00059228 0.00000042 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.97650669 -0.00004895 -0.00003083 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.95763056 0.00166159 0.00128112 0.00000213 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.65463247 0.00015162 0.00015346 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.65392539 -0.00044663 -0.00050289 0.00000022 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.63288881 0.00008903 -0.00000822 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.61687020 -0.00006126 -0.00004328 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.60560821 0.00022883 0.00040495 0.00000009 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.60470413 0.00003318 -0.00003946 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.58568266 0.00032701 0.00020718 0.00000007 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.58401021 0.00035046 0.00024136 0.00000008 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.58276277 -0.00029442 -0.00040279 0.00000012 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.55611827 0.00007455 0.00004624 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.53665769 -0.00021570 -0.00062794 0.00000014 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.53354254 0.00004100 0.00013437 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.21111079 -0.00110516 -0.00100435 0.00000111 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.16199231 0.00446970 0.00343784 0.00001537 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.16179146 -0.00112619 -0.00089953 0.00000101 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.11267315 -0.00354983 -0.00211179 0.00000750 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.24221983 -0.00001443 -0.00001411 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.22140032 0.00022323 0.00018391 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.18874629 -0.00001256 -0.00001187 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.17338735 -0.00003542 -0.00001807 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.17117540 -0.00009271 -0.00005972 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.15267778 0.00077442 0.00055091 0.00000043 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.12121893 -0.00002953 -0.00001975 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 -0.10234279 0.00009670 0.00005870 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.007 0.20065529 -0.00002825 0.00000962 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.20136237 -0.00004264 0.00002348 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.22239895 -0.00002094 -0.00000903 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.007 0.23841756 -0.00000141 0.00000655 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.24967955 -0.00023204 0.00023752 -0.00000006 VJTIM 2 Mu2.0014 In2.007 In1.007 0.25058363 0.00016084 -0.00016875 -0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26960511 -0.00042800 0.00041949 -0.00000018 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27127755 -0.00025711 0.00028869 -0.00000007 VJTIM 2 Mu2.0017 In2.007 In1.007 0.27252499 -0.00045277 0.00044199 -0.00000020 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29916949 -0.00002034 0.00002662 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.25822015 0.00007346 0.00007391 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.23740064 -0.00002353 -0.00002878 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.20474661 -0.00000472 -0.00000376 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.18938767 0.00011967 0.00012762 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.18717571 0.00061305 0.00052472 0.00000032 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.16867810 0.00034684 0.00023725 0.00000008 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.13721925 -0.00001204 -0.00000814 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 -0.11834311 -0.00078666 -0.00053759 0.00000042 VJTIM 2 Mu2.0009 In2.007 In1.008 0.18465497 -0.00017311 0.00014469 -0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.008 0.18536205 0.00001547 -0.00003029 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.20639863 -0.00008976 0.00005973 -0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.008 0.22241724 0.00001108 -0.00001084 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.23367924 0.00027606 -0.00026415 -0.00000007 VJTIM 2 Mu2.0014 In2.007 In1.008 0.23458331 0.00017378 -0.00016641 -0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.008 0.25360479 -0.00039451 0.00037810 -0.00000015 VJTIM 2 Mu2.0016 In2.007 In1.008 0.25527723 -0.00023650 0.00023621 -0.00000006 VJTIM 2 Mu2.0017 In2.007 In1.008 0.25652467 -0.00001745 0.00002627 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.28316917 -0.00001507 0.00001813 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.82776728 0.00005977 0.00004693 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.80694777 -0.00088497 -0.00065010 0.00000058 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.77429375 0.00008369 0.00007881 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.75893480 0.00012914 0.00011703 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.75672285 0.00014213 0.00012592 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.73822523 -0.00267392 -0.00222345 0.00000595 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.70676638 0.00018253 0.00017492 0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.68789025 -0.00024981 -0.00023478 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.38489216 -0.00012642 -0.00008818 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.38418508 -0.00012579 -0.00008859 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.36314850 -0.00005570 -0.00012661 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.34712989 0.00000472 0.00001678 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.33586790 0.00031293 0.00036172 0.00000011 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.33496382 -0.00028109 -0.00031509 0.00000009 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.31594235 0.00051485 0.00060038 0.00000031 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.31426990 0.00029269 0.00042238 0.00000012 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.31302246 0.00053514 0.00060788 0.00000033 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.28637796 0.00003119 0.00004614 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.26691738 -0.00115076 -0.00132548 0.00000153 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.26380223 -0.00112823 -0.00130139 0.00000147 VJTIM 2 Mu2.0021 In2.007 In1.009 0.05862952 -0.00002958 0.00001021 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.10774800 -0.00127985 0.00079386 -0.00000102 VJTIM 2 Mu2.0023 In2.007 In1.009 0.10794885 0.00127500 -0.00078120 -0.00000100 VJTIM 2 Mu2.0024 In2.007 In1.009 0.15706716 0.00012566 -0.00010129 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.86196570 0.00003391 0.00002588 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.84114620 -0.00041908 -0.00033666 0.00000014 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.80849217 0.00004256 0.00004269 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.79313323 -0.00006951 -0.00008184 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.79092127 -0.00017236 -0.00018066 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.77242366 -0.00156526 -0.00137808 0.00000216 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.74096481 0.00011055 0.00010626 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.72208867 0.00020172 0.00017766 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.41909059 -0.00009350 -0.00011634 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.41838351 -0.00010262 -0.00012176 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.39734693 0.00012308 0.00009163 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.38132832 -0.00001018 -0.00000968 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.37006632 0.00025112 0.00029453 0.00000007 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.36916225 -0.00022337 -0.00026127 0.00000006 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.35014077 0.00033314 0.00037163 0.00000012 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.34846833 0.00027641 0.00033893 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.34722089 0.00035839 0.00039685 0.00000014 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.32057639 0.00003364 0.00004076 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.30111580 -0.00081885 -0.00097300 0.00000080 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.29800066 -0.00077767 -0.00093188 0.00000072 VJTIM 2 Mu2.0021 In2.007 In1.010 0.02443109 -0.00001496 0.00000191 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 0.07354957 -0.00094523 0.00041003 -0.00000039 VJTIM 2 Mu2.0023 In2.007 In1.010 0.07375042 0.00090421 -0.00038988 -0.00000035 VJTIM 2 Mu2.0024 In2.007 In1.010 0.12286873 0.00010962 -0.00006950 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.88071948 -0.00070416 -0.00052670 0.00000037 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.85989997 0.00027453 0.00020608 0.00000006 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.82724595 0.00000750 0.00000384 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.81188700 -0.00125086 -0.00108950 0.00000136 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.80967505 -0.00269580 -0.00220748 0.00000595 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.79117743 -0.00111556 -0.00087150 0.00000097 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.75971858 0.00011157 0.00009179 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.74084244 0.00406147 0.00370705 0.00001506 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.43784436 -0.00013511 -0.00009663 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.43713728 0.00006791 0.00002796 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.41610070 -0.00041916 -0.00041870 0.00000018 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.40008209 -0.00002912 -0.00003937 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.38882010 -0.00029785 -0.00037932 0.00000011 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.38791602 -0.00035731 -0.00040219 0.00000014 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.36889455 0.00023301 0.00029813 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.36722210 0.00029420 0.00035880 0.00000011 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.36597466 -0.00046669 -0.00041030 0.00000019 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.33933016 0.00006033 0.00006945 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.31986958 0.00017542 0.00033120 0.00000006 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31675443 -0.00105268 -0.00129211 0.00000136 VJTIM 2 Mu2.0021 In2.007 In1.011 0.00567732 0.00043103 -0.00001599 -0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.011 0.05479580 0.00150356 -0.00050641 -0.00000076 VJTIM 2 Mu2.0023 In2.007 In1.011 0.05499665 0.00146072 -0.00048988 -0.00000072 VJTIM 2 Mu2.0024 In2.007 In1.011 0.10411496 -0.00160753 0.00089604 -0.00000144 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.92128941 -0.00066703 -0.00046774 0.00000031 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.90046991 -0.00006078 -0.00007797 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.86781588 -0.00002331 -0.00001952 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.85245693 -0.00066935 -0.00063519 0.00000043 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.85024498 0.00334451 0.00281930 0.00000943 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.83174736 -0.00024510 -0.00018266 0.00000004 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.80028852 -0.00004364 -0.00004280 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.78141238 -0.00735718 -0.00640040 0.00004709 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.47841430 0.00001800 0.00006882 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.47770721 0.00003747 -0.00001603 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.45667063 -0.00008071 -0.00006675 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.44065202 -0.00000699 -0.00000820 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.42939003 -0.00004811 -0.00005117 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.42848595 -0.00009375 -0.00010557 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.40946448 0.00008452 0.00009728 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.40779204 0.00004515 0.00004199 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.40654459 0.00013045 0.00006319 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.37990009 0.00001058 0.00001126 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.36043951 0.00005428 0.00008568 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.35732436 -0.00030910 -0.00025782 0.00000008 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.03489262 0.00033762 0.00006258 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.012 0.01422587 0.00030522 -0.00002680 -0.00000001 VJTIM 2 Mu2.0023 In2.007 In1.012 0.01442672 0.00033758 -0.00002961 -0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.012 0.06354502 -0.00024779 0.00008833 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.97039288 0.00003066 0.00001733 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.94957338 -0.00063074 -0.00048480 0.00000031 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.91691935 0.00005985 0.00003709 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.90156041 -0.00061400 -0.00041499 0.00000025 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.89934845 -0.00085010 -0.00059467 0.00000051 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.88085084 -0.00051002 -0.00051981 0.00000027 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.84939199 0.00008125 0.00005486 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.83051585 0.00031426 0.00027165 0.00000009 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.52751777 -0.00033435 -0.00032924 0.00000011 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.52681069 -0.00034605 -0.00033529 0.00000012 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.50577411 0.00034398 0.00040469 0.00000014 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.48975550 -0.00003799 -0.00005246 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.47849350 0.00021117 0.00023366 0.00000005 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.47758942 -0.00015541 -0.00017851 0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.45856795 -0.00062474 -0.00069689 0.00000044 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.45689551 0.00017797 0.00007587 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.45564806 -0.00068909 -0.00076570 0.00000053 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.42900356 0.00003629 0.00002759 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.40954298 -0.00002593 -0.00000293 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40642784 0.00009720 0.00015801 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.08399609 -0.00004921 -0.00001858 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.03487761 -0.00033645 -0.00006702 0.00000002 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.03467676 0.00008777 0.00001599 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.013 0.01444155 0.00007821 -0.00000578 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.00590919 0.00081593 0.00059030 0.00000048 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.98508968 0.00037666 0.00023410 0.00000009 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.95243566 -0.00002362 -0.00001602 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.93707671 0.00262254 0.00203903 0.00000535 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.93486476 0.00285621 0.00215031 0.00000614 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.91636714 0.00004200 0.00008109 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.88490829 -0.00003472 -0.00003044 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.86603215 -0.00515763 -0.00427988 0.00002207 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.56303407 -0.00033762 -0.00044458 0.00000015 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.56232699 0.00039054 0.00041600 0.00000016 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.54129041 -0.00055311 -0.00055523 0.00000031 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.52527180 0.00004412 0.00004495 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.51400981 -0.00005157 0.00000066 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51310573 0.00021023 0.00025135 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.49408426 0.00017421 -0.00021209 -0.00000004 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.49241181 -0.00002605 -0.00002064 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49116437 0.00056096 0.00057264 0.00000032 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.46451987 0.00000419 0.00001043 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44505929 0.00029981 0.00060320 0.00000018 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.44194414 -0.00018053 -0.00022643 0.00000004 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.11951239 -0.00011153 -0.00001795 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.07039391 0.00063252 0.00027939 0.00000018 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.07019306 0.00123078 0.00042105 0.00000052 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.02107475 -0.00097610 -0.00011186 0.00000011 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.02066845 -0.00126926 -0.00090549 0.00000115 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.99984895 -0.00016757 -0.00012467 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.96719492 -0.00001686 -0.00001273 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.95183597 -0.00391846 -0.00284828 0.00001116 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.94962402 0.00315718 0.00227892 0.00000719 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.93112641 -0.00032515 -0.00028151 0.00000009 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.89966756 -0.00000969 -0.00000950 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.88079142 -0.00282598 -0.00237067 0.00000670 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.57779334 0.00045316 0.00045912 0.00000021 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.57708625 -0.00049388 -0.00049038 0.00000024 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.55604967 0.00004578 0.00004828 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.54003106 -0.00001046 -0.00001316 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.52876907 -0.00037678 -0.00042752 0.00000016 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.52786499 -0.00043893 -0.00049797 0.00000022 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.50884352 -0.00179362 -0.00186759 0.00000335 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.50717108 0.00002519 0.00000916 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50592363 0.00166221 0.00176974 0.00000294 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.47927913 -0.00000215 -0.00000312 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.45981855 0.00018519 0.00021053 0.00000004 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.45670341 -0.00023523 -0.00029762 0.00000007 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.13427166 0.00216832 0.00139358 0.00000302 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.08515318 0.00087221 0.00044310 0.00000039 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.08495232 0.00085821 0.00044900 0.00000039 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.03583402 0.00018418 0.00001807 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.07502131 0.00044386 0.00030842 0.00000014 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.05420180 -0.00078530 -0.00059692 0.00000047 VJTIM 2 Mu2.0003 In2.007 In1.016 -1.02154777 0.00007736 0.00005283 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.016 -1.00618883 0.00089178 0.00065055 0.00000058 VJTIM 2 Mu2.0005 In2.007 In1.016 -1.00397687 -0.00103163 -0.00071027 0.00000073 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.98547926 -0.00159634 -0.00133451 0.00000213 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.95402041 0.00015090 0.00010497 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.93514427 0.00053980 0.00043480 0.00000023 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.63214619 -0.00035595 -0.00033718 0.00000012 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.63143911 -0.00005744 -0.00004832 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.61040253 0.00014701 0.00013868 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.59438392 -0.00002044 -0.00002457 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.58312193 0.00016164 0.00016152 0.00000003 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.58221785 -0.00012113 -0.00013739 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.56319637 0.00048654 0.00033112 0.00000016 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.56152393 0.00039640 0.00033859 0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.56027649 -0.00045279 -0.00050329 0.00000023 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.53363199 0.00004466 0.00004258 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.51417141 -0.00057602 -0.00081068 0.00000047 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.51105626 -0.00041764 -0.00051755 0.00000022 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.18862451 -0.00047638 -0.00037728 0.00000018 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.13950603 -0.00080045 -0.00059132 0.00000047 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.13930518 0.00064763 0.00047675 0.00000031 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.09018687 0.00050134 0.00021961 0.00000011 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.11157869 -0.00102669 -0.00070544 0.00000072 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.09075919 -0.00032797 -0.00023078 0.00000008 VJTIM 2 Mu2.0003 In2.007 In1.017 -1.05810516 0.00001722 0.00000737 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.017 -1.04274621 -0.00296327 -0.00207184 0.00000614 VJTIM 2 Mu2.0005 In2.007 In1.017 -1.04053426 0.00125733 0.00085963 0.00000108 VJTIM 2 Mu2.0006 In2.007 In1.017 -1.02203664 -0.00072261 -0.00056742 0.00000041 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.99057780 0.00003324 0.00002157 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.97170166 -0.00123451 -0.00096105 0.00000119 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.66870357 0.00021153 0.00020460 0.00000004 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.66799649 -0.00035561 -0.00032006 0.00000011 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.64695991 0.00025077 0.00016864 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.63094130 -0.00002435 -0.00002413 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61967931 0.00028292 0.00034323 0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.61877523 -0.00026417 -0.00027902 0.00000007 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.59975376 -0.00103574 -0.00090661 0.00000094 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.59808131 0.00010057 0.00004949 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.59683387 0.00089009 0.00079403 0.00000071 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.57018937 0.00001962 0.00001525 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.55072879 0.00021300 0.00051245 0.00000011 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.54761364 -0.00009060 -0.00010468 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.22518190 0.00098056 0.00085689 0.00000084 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.17606341 0.00012284 0.00009287 0.00000001 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.17586256 0.00025875 0.00025285 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.12674426 -0.00105618 -0.00058964 0.00000062 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.29901482 -0.00008185 -0.00008519 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.27819532 -0.00000878 -0.00001102 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.24554129 -0.00000100 -0.00000127 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.23018234 0.00029285 0.00025960 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.22797039 -0.00032450 -0.00028275 0.00000009 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.20947278 0.00005360 0.00004645 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.17801393 -0.00000003 -0.00000005 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 -0.15913779 -0.00002386 -0.00001034 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.14386029 0.00004849 -0.00001791 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.14456738 -0.00003739 0.00000878 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.16560396 -0.00000810 0.00000436 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.18162257 -0.00000477 0.00000489 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.19288456 -0.00061990 0.00053058 -0.00000033 VJTIM 2 Mu2.0014 In2.008 In1.007 0.19378864 -0.00054242 0.00046725 -0.00000025 VJTIM 2 Mu2.0015 In2.008 In1.007 0.21281011 0.00043315 -0.00038738 -0.00000017 VJTIM 2 Mu2.0016 In2.008 In1.007 0.21448255 -0.00006662 0.00006052 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.007 0.21573000 -0.00052089 0.00046671 -0.00000024 VJTIM 2 Mu2.0018 In2.008 In1.007 0.24237450 -0.00000075 0.00000086 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.007 0.26183508 -0.00000661 0.00000511 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.007 0.26495022 0.00006392 -0.00006387 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.31501514 -0.00000828 -0.00000891 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.29419563 -0.00011269 -0.00009746 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.26154161 0.00000392 0.00000431 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.24618266 0.00025177 0.00022663 0.00000006 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.24397071 0.00014143 0.00011838 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.22547309 0.00003946 0.00003246 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.19401425 -0.00000191 -0.00000176 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.17513811 -0.00004533 -0.00004009 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.12785998 -0.00006298 0.00004619 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.12856706 -0.00009247 0.00006031 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.14960364 0.00004833 -0.00004053 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.16562225 0.00000606 -0.00000680 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.17688424 0.00032455 -0.00026338 -0.00000009 VJTIM 2 Mu2.0014 In2.008 In1.008 0.17778832 -0.00049120 0.00039845 -0.00000020 VJTIM 2 Mu2.0015 In2.008 In1.008 0.19680979 0.00037688 -0.00031660 -0.00000012 VJTIM 2 Mu2.0016 In2.008 In1.008 0.19848224 -0.00003540 0.00002657 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.19972968 0.00026545 -0.00021708 -0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.008 0.22637418 -0.00000431 0.00000524 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.008 0.24583476 -0.00009134 0.00008456 -0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.008 0.24894991 -0.00008172 0.00006938 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.88456227 0.00022328 0.00015914 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.86374277 0.00003994 0.00003282 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.83108874 0.00000217 0.00000207 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.81572979 -0.00085162 -0.00066940 0.00000057 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.81351784 0.00084260 0.00065886 0.00000056 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.79502023 -0.00017700 -0.00014425 0.00000003 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.76356138 0.00000667 0.00000602 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.74468524 0.00020500 0.00015646 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.44168716 0.00026317 0.00027519 0.00000007 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.44098007 -0.00026320 -0.00027760 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.41994350 -0.00001675 -0.00002239 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.40392488 0.00001499 0.00001830 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.39266289 0.00083270 0.00098955 0.00000082 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.39175881 0.00080159 0.00095140 0.00000076 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.37273734 -0.00105550 -0.00117173 0.00000124 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.37106490 0.00008925 0.00010342 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.36981745 0.00110087 0.00121949 0.00000134 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.34317295 0.00000433 0.00000325 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.32371237 0.00002463 0.00003901 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.32059723 -0.00008280 -0.00011195 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.009 0.00183452 0.00030865 -0.00000344 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 0.05095300 -0.00168714 0.00049391 -0.00000083 VJTIM 2 Mu2.0023 In2.008 In1.009 0.05115386 -0.00151666 0.00044571 -0.00000068 VJTIM 2 Mu2.0024 In2.008 In1.009 0.10027216 0.00041595 -0.00023675 -0.00000010 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.91876070 0.00018826 0.00012817 0.00000002 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.89794119 0.00002587 0.00002215 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.86528717 0.00000419 0.00000354 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.84992822 -0.00011835 -0.00010308 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.84771627 0.00013163 0.00011127 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.82921865 -0.00008038 -0.00006769 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.79775981 0.00000368 0.00000347 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.77888367 -0.00004226 -0.00005121 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.47588558 -0.00009261 -0.00006296 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.47517850 0.00007779 0.00005296 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.45414192 0.00001287 0.00000955 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.43812331 0.00001043 0.00001244 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.42686132 0.00067171 0.00080000 0.00000054 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.42595724 0.00064022 0.00076814 0.00000049 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.40693577 -0.00023444 -0.00024023 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.40526332 0.00004984 0.00006536 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40401588 0.00028979 0.00030005 0.00000009 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.37737138 0.00000066 0.00000038 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.35791080 -0.00001443 -0.00001605 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.35479565 -0.00003600 -0.00004392 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.03236391 -0.00072994 -0.00012179 0.00000009 VJTIM 2 Mu2.0022 In2.008 In1.010 0.01675458 -0.00151189 0.00014659 -0.00000022 VJTIM 2 Mu2.0023 In2.008 In1.010 0.01695543 -0.00138421 0.00013592 -0.00000019 VJTIM 2 Mu2.0024 In2.008 In1.010 0.06607373 0.00037406 -0.00014154 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.93751447 0.00002072 0.00001430 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.91669497 0.00057207 0.00035773 0.00000020 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.88404094 -0.00004911 -0.00003579 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.86868199 -0.00065011 -0.00047739 0.00000031 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.86647004 -0.00044598 -0.00031200 0.00000014 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.84797243 -0.00012303 -0.00007921 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.81651358 0.00002814 0.00002124 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.79763744 0.00022330 0.00019271 0.00000004 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.49463936 0.00013877 0.00016032 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.49393227 0.00012767 0.00016089 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.47289569 -0.00077194 -0.00073291 0.00000057 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.45687708 -0.00003316 -0.00004757 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.44561509 -0.00074076 -0.00087342 0.00000065 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.44471101 0.00092350 0.00107931 0.00000100 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.42568954 -0.00077919 -0.00081256 0.00000063 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.42401710 -0.00004644 -0.00003199 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.42276965 -0.00071667 -0.00075484 0.00000054 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.39612515 0.00001664 0.00002257 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.37666457 0.00016615 0.00019078 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.37354943 0.00014399 0.00017167 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.05111768 -0.00001610 -0.00000677 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.00199920 0.00124349 0.00001441 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.00179834 -0.00171459 -0.00001786 0.00000003 VJTIM 2 Mu2.0024 In2.008 In1.011 0.04731996 0.00045069 -0.00012573 -0.00000006 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.97808440 0.00001711 0.00001298 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.95726490 0.00020256 0.00011841 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.92461087 -0.00001063 -0.00000606 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.90925193 -0.00006455 -0.00006606 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.90703997 -0.00022312 -0.00018247 0.00000004 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.88854236 -0.00000500 -0.00000507 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.85708351 0.00000353 0.00000070 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.83820737 -0.00038242 -0.00031632 0.00000012 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.53520929 0.00014969 0.00009826 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.53450221 0.00019558 0.00014723 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.51346563 -0.00027263 -0.00022413 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.49744702 -0.00000040 0.00000013 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.48618502 -0.00012928 -0.00012984 0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48528095 0.00019290 0.00020722 0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.46625947 -0.00008418 -0.00009878 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.46458703 -0.00006386 -0.00004243 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.46333959 -0.00021537 -0.00021847 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.43669509 0.00000494 0.00000483 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41723450 0.00004961 0.00005627 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.41411936 0.00011532 0.00007665 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.09168761 -0.00009406 -0.00004309 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.04256913 0.00015091 0.00003748 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.04236828 -0.00031265 -0.00007617 0.00000002 VJTIM 2 Mu2.0024 In2.008 In1.012 0.00675003 0.00007752 -0.00000310 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.02718788 0.00039173 0.00020984 0.00000008 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.00636837 -0.00000863 -0.00000239 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.97371435 0.00001420 0.00000966 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.95835540 0.00152748 0.00107019 0.00000163 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.95614345 -0.00155779 -0.00108753 0.00000169 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.93764583 0.00008570 0.00005828 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.90618698 0.00000520 0.00000426 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.88731085 -0.00027746 -0.00015773 0.00000004 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.58431276 -0.00028979 -0.00036783 0.00000011 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.58360568 0.00023745 0.00032540 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.56256910 0.00007107 0.00007286 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.54655049 0.00000601 0.00000543 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.53528850 0.00037072 0.00043607 0.00000016 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.53438442 0.00027491 0.00033766 0.00000009 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.51536295 0.00199443 0.00210602 0.00000420 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51369050 -0.00003996 -0.00002166 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.51244306 -0.00208763 -0.00219655 0.00000459 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48579856 -0.00000608 -0.00000436 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.46633798 -0.00031808 -0.00035556 0.00000011 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.46322283 0.00032502 0.00036376 0.00000012 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.14079108 -0.00214521 -0.00148491 0.00000319 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.09167260 -0.00108490 -0.00054630 0.00000059 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.09147175 -0.00091055 -0.00045824 0.00000042 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.04235344 0.00022400 0.00005159 0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.06270418 0.00001031 0.00000412 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.04188468 0.00062174 0.00039156 0.00000024 VJTIM 2 Mu2.0003 In2.008 In1.014 -1.00923065 -0.00001165 -0.00000657 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.99387170 0.00104608 0.00070087 0.00000073 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.99165975 0.00070709 0.00045556 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.97316214 0.00000466 0.00001849 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.94170329 0.00002150 0.00001369 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.92282715 -0.00028541 -0.00022422 0.00000006 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.61982907 0.00042862 0.00041263 0.00000018 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.61912198 0.00051939 0.00049231 0.00000026 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.59808540 -0.00083952 -0.00075259 0.00000063 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.58206679 0.00005352 0.00004340 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.57080480 -0.00043982 -0.00048805 0.00000021 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.56990072 0.00040656 0.00045498 0.00000018 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.55087925 0.00112212 0.00110847 0.00000124 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54920681 -0.00009507 -0.00008151 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.54795936 0.00101694 0.00103268 0.00000105 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.52131486 -0.00000466 -0.00000276 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.50185428 -0.00011564 -0.00010652 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.49873914 -0.00013229 -0.00016940 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.17630739 -0.00036766 -0.00029436 0.00000011 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.12718891 0.00057277 0.00039590 0.00000023 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.12698805 -0.00107010 -0.00073613 0.00000079 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.07786975 0.00025682 0.00011369 0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.07746345 0.00005454 0.00003211 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.05664394 0.00043682 0.00029179 0.00000013 VJTIM 2 Mu2.0003 In2.008 In1.015 -1.02398991 -0.00000315 0.00000132 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.015 -1.00863097 0.00097205 0.00062825 0.00000061 VJTIM 2 Mu2.0005 In2.008 In1.015 -1.00641902 0.00080640 0.00051470 0.00000042 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.98792140 0.00002833 0.00002813 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.95646255 0.00001519 0.00000991 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.93758641 -0.00019669 -0.00015038 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.63458833 0.00021616 0.00024160 0.00000005 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.63388125 0.00034054 0.00037115 0.00000013 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61284467 -0.00059192 -0.00051430 0.00000030 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.59682606 0.00005256 0.00005565 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.58556407 -0.00019140 -0.00022324 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.58465999 0.00024459 0.00030917 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56563851 0.00133347 0.00133428 0.00000178 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.56396607 -0.00007912 -0.00006141 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.56271863 0.00112504 0.00111461 0.00000125 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.53607413 -0.00000507 -0.00000618 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.51661355 -0.00019015 -0.00019679 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.51349840 -0.00017052 -0.00018860 0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.19106665 -0.00022814 -0.00018863 0.00000004 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.14194817 0.00034423 0.00025708 0.00000009 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.14174732 -0.00034625 -0.00028143 0.00000010 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.09262901 -0.00009236 -0.00003939 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.13181630 0.00026159 0.00014388 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.11099680 -0.00003519 -0.00002267 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -1.07834277 0.00000558 0.00000427 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.016 -1.06298382 0.00055211 0.00037555 0.00000021 VJTIM 2 Mu2.0005 In2.008 In1.016 -1.06077187 -0.00079318 -0.00052369 0.00000042 VJTIM 2 Mu2.0006 In2.008 In1.016 -1.04227425 -0.00003412 -0.00003080 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.016 -1.01081541 0.00000601 0.00000412 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.99193927 -0.00010020 -0.00004677 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.68894118 -0.00035131 -0.00028541 0.00000010 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.68823410 0.00015988 0.00015219 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.66719752 0.00010112 0.00009866 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.65117891 -0.00000500 -0.00000326 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.63991692 0.00047303 0.00053031 0.00000025 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.63901284 0.00053209 0.00059158 0.00000031 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.61999137 0.00070818 0.00071429 0.00000051 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.61831892 0.00000186 0.00003743 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.61707148 -0.00108093 -0.00107225 0.00000116 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.59042698 -0.00000222 -0.00000207 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.57096640 -0.00014952 -0.00017270 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.56785125 0.00020266 0.00021742 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.24541951 -0.00154455 -0.00145400 0.00000225 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.19630102 -0.00103175 -0.00096875 0.00000100 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.19610017 -0.00123193 -0.00113667 0.00000140 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.14698187 0.00027774 0.00021199 0.00000006 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.16837368 0.00011000 0.00006220 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.14755418 0.00016892 0.00011862 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.017 -1.11490015 0.00000494 0.00000221 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.017 -1.09954121 0.00036687 0.00022572 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.017 -1.09732925 0.00007791 0.00003679 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.017 -1.07883164 -0.00001844 -0.00001025 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.017 -1.04737279 0.00000701 0.00000451 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -1.02849665 -0.00011168 -0.00007413 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.72549857 0.00010333 0.00004938 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.72479149 0.00029553 0.00021617 0.00000006 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.70375491 -0.00018479 -0.00016610 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.68773630 0.00002615 0.00002029 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.67647430 0.00024550 0.00025336 0.00000006 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.67557022 0.00009143 0.00012021 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.65654875 0.00060121 0.00057708 0.00000035 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.65487631 -0.00007991 -0.00006090 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.65362886 0.00012830 0.00010773 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.62698436 -0.00001083 -0.00000729 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.60752378 -0.00012163 -0.00010387 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.60440864 -0.00002321 -0.00002444 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.28197689 -0.00046678 -0.00046300 0.00000022 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.23285841 -0.00065890 -0.00065053 0.00000043 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.23265756 -0.00014806 -0.00017524 0.00000003 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.18353925 0.00047786 0.00039999 0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.31612951 -0.00000565 -0.00000597 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.29531001 0.00018482 0.00017686 0.00000003 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.26265598 -0.00001022 -0.00001193 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.24729703 -0.00006688 -0.00005899 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.24508508 -0.00009466 -0.00008891 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.22658747 0.00026914 0.00024628 0.00000007 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.19512862 -0.00000989 -0.00001078 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.17625248 0.00003861 0.00003566 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.12674560 0.00003505 -0.00002158 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.12745269 0.00002704 -0.00001425 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.14848927 -0.00000152 -0.00000650 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16450788 0.00000147 -0.00000454 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.17576987 -0.00011821 0.00009189 -0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.007 0.17667395 0.00014381 -0.00011277 -0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.007 0.19569542 -0.00021019 0.00017367 -0.00000004 VJTIM 2 Mu2.0016 In2.009 In1.007 0.19736786 -0.00028996 0.00024901 -0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.007 0.19861531 -0.00019437 0.00015984 -0.00000003 VJTIM 2 Mu2.0018 In2.009 In1.007 0.22525981 0.00000480 -0.00000801 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.007 0.24472039 0.00022324 -0.00023080 -0.00000005 VJTIM 2 Mu2.0020 In2.009 In1.007 0.24783553 0.00024196 -0.00024497 -0.00000006 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.33212983 0.00004282 0.00004299 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.31131033 -0.00000889 -0.00001668 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.27865630 -0.00000275 -0.00000297 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.26329735 0.00000162 0.00001481 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.26108540 0.00047130 0.00050201 0.00000024 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.24258778 0.00010680 0.00009092 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.21112894 -0.00000561 -0.00000571 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.19225280 -0.00030391 -0.00029890 0.00000009 VJTIM 2 Mu2.0009 In2.009 In1.008 0.11074529 -0.00009668 0.00006212 -0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.008 0.11145237 0.00006103 -0.00004059 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13248895 0.00000395 0.00001138 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.14850756 0.00000970 -0.00001138 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.15976955 0.00012332 -0.00008882 -0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.008 0.16067363 0.00003916 -0.00002510 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.008 0.17969510 -0.00019108 0.00015171 -0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.008 0.18136755 -0.00011405 0.00007565 -0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.008 0.18261499 0.00009010 -0.00006723 -0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.008 0.20925949 0.00000722 -0.00000322 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.008 0.22872007 0.00000600 0.00000500 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.23183522 -0.00005581 0.00000364 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.90167696 0.00003847 0.00002925 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.88085746 -0.00081763 -0.00057599 0.00000047 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.84820343 0.00006623 0.00006026 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.83284449 0.00021341 0.00017012 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.83063253 0.00021077 0.00017130 0.00000004 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.81213492 -0.00101630 -0.00079783 0.00000081 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.78067607 0.00006795 0.00006672 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.76179993 -0.00011375 -0.00009922 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.45880185 -0.00007253 -0.00005390 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.45809477 -0.00005296 -0.00003314 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.43705819 0.00006059 0.00004107 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.42103957 0.00002155 0.00000986 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.40977758 0.00019046 0.00022373 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.40887350 -0.00025877 -0.00029940 0.00000008 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.38985203 0.00047437 0.00050501 0.00000024 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.38817959 0.00028783 0.00030879 0.00000009 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.38693214 0.00040507 0.00041613 0.00000017 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.36028764 0.00005081 0.00002538 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.34082706 -0.00028765 -0.00034957 0.00000010 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.33771192 -0.00026451 -0.00034512 0.00000009 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.01528017 -0.00001376 -0.00000086 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 0.03383831 -0.00067340 0.00011497 -0.00000008 VJTIM 2 Mu2.0023 In2.009 In1.009 0.03403917 0.00077917 -0.00013513 -0.00000011 VJTIM 2 Mu2.0024 In2.009 In1.009 0.08315747 -0.00010412 0.00005961 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.93587539 0.00001858 0.00001390 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.91505588 -0.00044055 -0.00032744 0.00000014 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.88240186 0.00004091 0.00003717 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.86704291 0.00001696 0.00001087 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.86483096 -0.00007839 -0.00006846 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.84633334 -0.00061589 -0.00050524 0.00000031 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.81487450 0.00004045 0.00003852 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.79599836 0.00008791 0.00007292 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.49300027 -0.00008129 -0.00008987 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.49229319 -0.00009643 -0.00009922 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.47125661 0.00020978 0.00018813 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.45523800 -0.00002507 -0.00003047 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.44397601 0.00014712 0.00016655 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44307193 -0.00019212 -0.00022242 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.42405046 0.00019167 0.00019880 0.00000004 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.42237801 -0.00004010 0.00006025 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42113057 0.00019201 0.00020016 0.00000004 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.39448607 -0.00001887 -0.00003241 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37502549 -0.00022139 -0.00027803 0.00000006 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.37191034 -0.00024300 -0.00028226 0.00000007 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.04947860 0.00006542 0.00001738 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.00036011 -0.00050590 -0.00000097 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.00015926 0.00050825 0.00000043 0.00000000 VJTIM 2 Mu2.0024 In2.009 In1.010 0.04895904 -0.00015703 0.00004615 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.95462916 -0.00053919 -0.00038197 0.00000021 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.93380966 0.00017895 0.00013135 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.90115563 0.00000663 0.00000462 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.88579668 -0.00038392 -0.00032335 0.00000012 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.88358473 -0.00227298 -0.00179819 0.00000409 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.86508712 -0.00042639 -0.00032058 0.00000014 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.83362827 0.00004764 0.00003782 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.81475213 0.00170185 0.00145398 0.00000247 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.51175405 -0.00012315 -0.00007085 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.51104696 0.00005143 -0.00000582 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.49001039 -0.00023427 -0.00016855 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.47399177 -0.00004613 -0.00005260 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.46272978 -0.00018752 -0.00018376 0.00000003 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.46182570 -0.00018413 -0.00012977 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.44280423 0.00027773 0.00028240 0.00000008 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44113179 -0.00005177 -0.00002831 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43988434 -0.00037897 -0.00024717 0.00000009 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.41323984 -0.00004651 -0.00003671 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.39377926 0.00012231 0.00021421 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.39066412 -0.00034924 -0.00004566 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.06823237 -0.00014269 -0.00003538 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.01911389 0.00264535 0.00029606 0.00000078 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.01891303 0.00133809 0.00013213 0.00000018 VJTIM 2 Mu2.0024 In2.009 In1.011 0.03020527 0.00592836 -0.00105541 -0.00000626 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.99519909 -0.00047141 -0.00033592 0.00000016 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.97437959 -0.00008242 -0.00007888 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.94172556 -0.00002348 -0.00001796 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.92636662 -0.00029944 -0.00025783 0.00000008 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.92415466 0.00314655 0.00248079 0.00000781 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.90565705 -0.00002673 -0.00000556 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.87419820 -0.00002417 -0.00002317 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.85532206 -0.00310413 -0.00252604 0.00000784 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.55232398 0.00003361 0.00008077 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.55161690 0.00000150 -0.00004412 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.53058032 -0.00007170 -0.00003756 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.51456171 -0.00000903 -0.00000677 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.50329971 -0.00004211 -0.00002755 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.50239564 -0.00005217 0.00001466 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.48337416 0.00007759 0.00008564 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.48170172 -0.00000146 0.00001383 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.48045428 0.00000400 -0.00016696 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.45380978 -0.00001760 -0.00001556 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.43434919 0.00005269 0.00007305 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.43123405 0.00092917 0.00023759 0.00000022 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.10880230 0.00009827 0.00004520 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.05968382 0.00039410 0.00013401 0.00000005 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.05948297 0.00023922 0.00009485 0.00000002 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.01036466 0.00085473 0.00005196 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.04430257 0.00000490 0.00000476 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.02348306 -0.00044398 -0.00035970 0.00000016 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.99082904 0.00004534 0.00002930 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.97547009 -0.00051472 -0.00034761 0.00000018 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.97325814 -0.00057308 -0.00039833 0.00000023 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.95476052 -0.00023450 -0.00021008 0.00000005 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.92330167 0.00002394 0.00001098 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.90442554 0.00014595 0.00011544 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.60142745 -0.00024688 -0.00020514 0.00000005 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.60072037 -0.00029156 -0.00024580 0.00000007 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.57968379 0.00053799 0.00042982 0.00000023 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.56366518 -0.00010029 -0.00008508 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.55240319 0.00008751 0.00008573 0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.55149911 -0.00007101 -0.00008303 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53247764 -0.00078947 -0.00075821 0.00000060 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53080519 -0.00062508 -0.00040853 0.00000026 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.52955775 -0.00068754 -0.00063863 0.00000044 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50291325 -0.00014508 -0.00012388 0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.48345267 -0.00024749 -0.00030379 0.00000008 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.48033752 -0.00025265 -0.00026903 0.00000007 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.15790578 0.00014161 0.00009797 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.10878729 -0.00018213 -0.00013631 0.00000002 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.10858644 0.00005220 0.00007066 0.00000000 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.05946813 -0.00022583 -0.00006952 0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.07981887 0.00055905 0.00039304 0.00000022 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.05899937 0.00017553 0.00011108 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.014 -1.02634534 -0.00002425 -0.00001738 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.014 -1.01098639 0.00083806 0.00062016 0.00000052 VJTIM 2 Mu2.0005 In2.009 In1.014 -1.00877444 0.00271432 0.00197567 0.00000536 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.99027683 0.00007736 0.00008560 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.95881798 -0.00001685 -0.00001815 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.93994184 -0.00214723 -0.00167575 0.00000360 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.63694376 -0.00036325 -0.00042061 0.00000015 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.63623667 0.00022692 0.00022670 0.00000005 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.61520010 -0.00035423 -0.00028436 0.00000010 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.59918148 0.00002291 0.00001251 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.58791949 -0.00015206 -0.00009906 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.58701541 -0.00014631 -0.00031558 0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.56799394 -0.00028423 -0.00040532 0.00000012 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56632150 0.00007151 0.00008031 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.56507405 0.00051556 0.00035675 0.00000018 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53842955 -0.00000263 -0.00000588 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.51896897 -0.00005414 0.00003773 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.51585383 -0.00038210 -0.00090285 0.00000034 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.19342208 0.00134240 0.00117033 0.00000157 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.14430360 0.00144788 0.00105759 0.00000153 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.14410274 -0.00508034 -0.00361000 0.00001834 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.09498444 0.00398365 0.00205655 0.00000819 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.09457814 -0.00105118 -0.00072957 0.00000077 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.07375863 -0.00010396 -0.00008229 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.015 -1.04110461 -0.00001331 -0.00000808 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.015 -1.02574566 -0.00177268 -0.00122009 0.00000216 VJTIM 2 Mu2.0005 In2.009 In1.015 -1.02353371 0.00238182 0.00168073 0.00000400 VJTIM 2 Mu2.0006 In2.009 In1.015 -1.00503609 -0.00010203 -0.00007739 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.97357724 -0.00000362 -0.00000739 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.95470110 -0.00120010 -0.00094759 0.00000114 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.65170302 0.00032841 0.00030137 0.00000010 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.65099594 -0.00036236 -0.00035097 0.00000013 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.62995936 -0.00011147 -0.00006917 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.61394075 -0.00000072 0.00000444 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.60267876 -0.00015967 -0.00017401 0.00000003 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.60177468 0.00022837 0.00030131 0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58275320 -0.00108693 -0.00099411 0.00000108 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.58108076 0.00000439 0.00008151 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.57983332 0.00099972 0.00085742 0.00000086 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.55318882 -0.00000675 -0.00000886 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.53372824 -0.00009404 -0.00012783 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.53061309 -0.00042760 -0.00074103 0.00000032 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.20818134 0.00089506 0.00074600 0.00000067 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.15906286 -0.00010477 -0.00007000 0.00000001 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.15886201 0.00103222 0.00079937 0.00000083 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.10974370 -0.00150565 -0.00077874 0.00000117 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.14893099 0.00035217 0.00023872 0.00000008 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.12811149 -0.00068987 -0.00051837 0.00000036 VJTIM 2 Mu2.0003 In2.009 In1.016 -1.09545746 0.00006691 0.00004485 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -1.08009851 0.00028233 0.00019743 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.016 -1.07788656 -0.00067017 -0.00044831 0.00000030 VJTIM 2 Mu2.0006 In2.009 In1.016 -1.05938894 -0.00066627 -0.00052015 0.00000035 VJTIM 2 Mu2.0007 In2.009 In1.016 -1.02793010 0.00005197 0.00003576 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.016 -1.00905396 0.00023515 0.00017748 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.70605588 -0.00032124 -0.00025925 0.00000008 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.70534879 -0.00009257 -0.00005084 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.68431221 0.00047163 0.00028835 0.00000014 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.66829360 -0.00008877 -0.00007175 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.65703161 0.00006652 0.00003623 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.65612753 -0.00019915 -0.00026500 0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.63710606 -0.00005115 -0.00008981 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.63543362 -0.00080293 -0.00031884 0.00000026 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.63418617 -0.00040818 -0.00036008 0.00000015 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.60754167 -0.00010047 -0.00009353 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.58808109 -0.00024556 -0.00033501 0.00000008 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.58496594 -0.00025495 -0.00024025 0.00000006 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.26253420 -0.00009729 -0.00005656 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.21341571 -0.00057787 -0.00061236 0.00000035 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.21321486 -0.00065575 -0.00052846 0.00000035 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.16409656 -0.00202256 -0.00153329 0.00000310 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.18548837 -0.00085750 -0.00056787 0.00000049 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.16466887 -0.00025667 -0.00018275 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.017 -1.13201484 0.00001436 0.00000767 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.017 -1.11665590 -0.00128902 -0.00085518 0.00000110 VJTIM 2 Mu2.0005 In2.009 In1.017 -1.11444394 0.00093831 0.00062663 0.00000059 VJTIM 2 Mu2.0006 In2.009 In1.017 -1.09594633 -0.00028303 -0.00020768 0.00000006 VJTIM 2 Mu2.0007 In2.009 In1.017 -1.06448748 0.00001056 0.00000518 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -1.04561134 -0.00051783 -0.00038243 0.00000020 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.74261326 0.00019356 0.00016818 0.00000003 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.74190618 -0.00036441 -0.00030029 0.00000011 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.72086960 0.00018716 0.00012738 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.70485099 -0.00004581 -0.00003204 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.69358899 0.00016293 0.00025722 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.69268492 0.00007724 0.00018430 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.67366344 -0.00052046 -0.00042135 0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.67199100 -0.00043468 -0.00025709 0.00000011 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.67074356 0.00034528 0.00025498 0.00000009 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.64409906 -0.00008516 -0.00006123 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.62463847 -0.00007634 0.00004248 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.62152333 -0.00009733 -0.00022628 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.29909158 0.00064006 0.00055009 0.00000035 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.24997310 0.00110820 0.00108315 0.00000120 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.24977225 0.00095068 0.00098476 0.00000094 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.20065394 0.00478720 0.00406514 0.00001946 ATVX 1 Mu1.0001 Se1.024 -0.48575949 0.00000016 0.00000166 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.47203986 0.00000096 0.00000194 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.44368413 -0.00002017 -0.00002844 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.43440493 0.00000059 0.00000068 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.42219634 -0.00000184 -0.00000264 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.41808737 -0.00000111 -0.00000140 0.00000000 ATVX 1 Mu1.0007 Se1.024 -0.40472317 0.00000267 0.00000359 0.00000000 ATVX 1 Mu1.0008 Se1.024 -0.36873717 -0.00000024 -0.00000009 0.00000000 ATVX 1 Mu1.0009 Se1.024 -0.36291386 -0.00000053 -0.00000084 0.00000000 ATVX 1 Mu1.0010 Se1.024 -0.35601952 -0.00000154 -0.00000228 0.00000000 ATVX 1 Mu1.0011 Se1.024 -0.30158271 0.00000109 0.00000126 0.00000000 ATVX 1 Mu1.0012 Se1.024 -0.29008540 -0.00000192 -0.00000194 0.00000000 ATVX 1 Mu1.0013 Se1.024 -0.28369391 -0.00000585 -0.00000645 0.00000000 ATVX 1 Mu1.0014 Se1.024 -0.27267650 -0.00000233 -0.00000250 0.00000000 ATVX 1 Mu1.0015 Se1.024 -0.25329390 -0.00000032 -0.00000040 0.00000000 ATVX 1 Mu1.0016 Se1.024 -0.16809912 -0.00000042 -0.00000049 0.00000000 ATVX 1 Mu1.0017 Se1.024 -0.15839730 0.00000244 0.00000191 0.00000000 ATVX 1 Mu1.0018 Se1.024 -0.15383956 0.00000042 0.00000069 0.00000000 ATVX 1 Mu1.0019 Se1.024 -0.14452926 0.00000247 0.00000215 0.00000000 ATVX 1 Mu1.0020 Se1.024 -0.12974526 0.00000130 0.00000106 0.00000000 ATVX 1 Mu1.0021 Se1.024 -0.12458531 -0.00001305 -0.00000957 0.00000000 ATVX 1 Mu1.0022 Se1.024 -0.12426426 -0.00000627 -0.00000402 0.00000000 ATVX 1 Mu1.0023 Se1.024 -0.12065810 0.00000391 0.00000269 0.00000000 ATVX 1 Mu1.0024 Se1.024 -0.11799780 -0.00000527 -0.00000405 0.00000000 ATVX 1 Mu1.0025 Se1.024 -0.10511124 -0.00028242 -0.00018782 0.00000005 ATVX 1 Mu1.0026 Se1.024 -0.10490498 0.00011444 0.00007460 0.00000001 ATVX 1 Mu1.0027 Se1.024 -0.10365563 0.00002554 0.00001784 0.00000000 ATVX 1 Mu1.0028 Se1.024 -0.10145908 -0.00001475 -0.00000983 0.00000000 ATVX 1 Mu1.0029 Se1.024 -0.09093267 0.00000015 0.00000022 0.00000000 ATVX 1 Mu1.0030 Se1.024 -0.08546173 0.00000622 0.00000367 0.00000000 ATVX 1 Mu1.0031 Se1.024 -0.07886321 0.00000082 0.00000019 0.00000000 ATVX 1 Mu1.0032 Se1.024 -0.07022212 0.00000130 0.00000055 0.00000000 ATVX 1 Mu1.0033 Se1.024 -0.05899125 -0.00000069 -0.00000029 0.00000000 ATVX 1 Mu1.0034 Se1.024 -0.05795132 0.00000019 0.00000026 0.00000000 ATVX 1 Mu1.0035 Se1.024 -0.05633065 -0.00000034 0.00000002 0.00000000 ATVX 1 Mu1.0036 Se1.024 -0.05235133 0.00000174 0.00000080 0.00000000 ATVX 1 Mu1.0037 Se1.024 -0.04941370 0.00000653 0.00000188 0.00000000 ATVX 1 Mu1.0038 Se1.024 -0.04229719 0.00000092 0.00000027 0.00000000 ATVX 1 Mu1.0039 Se1.024 -0.03975172 0.00000138 0.00000031 0.00000000 ATVX 1 Mu1.0040 Se1.024 -0.03634614 0.00000035 0.00000011 0.00000000 ATVX 1 Mu1.0041 Se1.024 -0.03364962 -0.00000194 -0.00000053 0.00000000 ATVX 1 Mu1.0042 Se1.024 -0.02626571 -0.00000548 -0.00000104 0.00000000 ATVX 1 Mu1.0043 Se1.024 -0.02405419 0.00000206 0.00000050 0.00000000 ATVX 1 Mu1.0044 Se1.024 -0.02262701 0.00000287 0.00000049 0.00000000 ATVX 1 Mu1.0045 Se1.024 -0.02206979 -0.00000302 -0.00000057 0.00000000 ATVX 1 Mu1.0046 Se1.024 -0.02167456 -0.00000495 -0.00000080 0.00000000 ATVX 1 Mu1.0047 Se1.024 -0.02084487 -0.00000135 -0.00000025 0.00000000 ATVX 1 Mu1.0048 Se1.024 -0.00914406 -0.00000198 -0.00000016 0.00000000 ATVX 1 Mu1.0049 Se1.024 -0.00719806 0.00002039 0.00000101 0.00000000 ATVX 1 Mu1.0050 Se1.024 -0.00593494 0.00004046 0.00000167 0.00000000 ATVX 1 Mu1.0051 Se1.024 -0.00582065 0.00004692 0.00000186 0.00000000 ATVX 1 Mu1.0052 Se1.024 -0.00486565 -0.00001449 -0.00000048 0.00000000 ATVX 1 Mu1.0053 Se1.024 -0.00400554 -0.00001619 -0.00000047 0.00000000 ATVX 1 Mu1.0054 Se1.024 -0.00211562 -0.00000351 -0.00000005 0.00000000 ATVX 1 Mu1.0055 Se1.024 0.00046524 0.00000063 0.00000000 0.00000000 ATVX 1 Mu1.0056 Se1.024 0.00218510 -0.00000449 0.00000007 0.00000000 ATVX 1 Mu1.0057 Se1.024 0.00289169 -0.00000071 0.00000002 0.00000000 ATVX 1 Mu1.0058 Se1.024 0.00615317 -0.00000658 0.00000030 0.00000000 ATVX 1 Mu1.0059 Se1.024 0.00881531 0.00000724 -0.00000046 0.00000000 ATVX 1 Mu1.0060 Se1.024 0.01050080 0.00000106 -0.00000007 0.00000000 ATVX 1 Mu1.0061 Se1.024 0.01541293 -0.00000246 0.00000032 0.00000000 ATVX 1 Mu1.0062 Se1.024 0.01931007 0.00000042 -0.00000003 0.00000000 ATVX 1 Mu1.0063 Se1.024 0.02531774 0.00000369 -0.00000074 0.00000000 ATVX 1 Mu1.0064 Se1.024 0.02688872 -0.00000600 0.00000105 0.00000000 ATVX 1 Mu1.0065 Se1.024 0.02760603 0.00000882 -0.00000178 0.00000000 ATVX 1 Mu1.0066 Se1.024 0.02783969 0.00002341 -0.00000521 0.00000000 ATVX 1 Mu1.0067 Se1.024 0.02892495 -0.00001417 0.00000330 0.00000000 ATVX 1 Mu1.0068 Se1.024 0.02903781 0.00001853 -0.00000432 0.00000000 ATVX 1 Mu1.0069 Se1.024 0.03293160 -0.00000422 0.00000094 0.00000000 ATVX 1 Mu1.0070 Se1.024 0.03476372 0.00000060 -0.00000019 0.00000000 ATVX 1 Mu1.0071 Se1.024 0.04144247 0.00003800 -0.00001034 0.00000000 ATVX 1 Mu1.0072 Se1.024 0.04217768 -0.00000952 0.00000329 0.00000000 ATVX 1 Mu1.0073 Se1.024 0.04282786 0.00001807 -0.00000485 0.00000000 ATVX 1 Mu1.0074 Se1.024 0.04337106 0.00004406 -0.00001188 0.00000000 ATVX 1 Mu1.0075 Se1.024 0.04409968 0.00000987 -0.00000370 0.00000000 ATVX 1 Mu1.0076 Se1.024 0.04641011 -0.00001430 0.00000552 0.00000000 ATVX 1 Mu1.0077 Se1.024 0.04679879 -0.00001725 0.00001043 0.00000000 ATVX 1 Mu1.0078 Se1.024 0.04703158 -0.00000492 0.00000075 0.00000000 ATVX 1 Mu1.0079 Se1.024 0.04922570 -0.00002470 0.00001043 0.00000000 ATVX 1 Mu1.0080 Se1.024 0.04988765 -0.00000013 0.00000284 0.00000000 ATVX 1 Mu1.0081 Se1.024 0.05023158 -0.00001250 0.00000804 0.00000000 ATVX 1 Mu1.0082 Se1.024 0.05183987 0.00000728 -0.00000323 0.00000000 ATVX 1 Mu1.0083 Se1.024 0.05599280 0.00000325 -0.00000166 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Mu2.0002 Se1.030 In2.004 In1.017 0.27248233 0.00015310 -0.00028312 -0.00000004 VJAIP 2 Mu2.0001 Se1.031 In2.004 In1.017 0.20714237 -0.00015496 0.00017294 -0.00000003 VJAIP 2 Mu2.0002 Se1.031 In2.004 In1.017 0.27599762 0.00048285 -0.00061817 -0.00000030 VJAIP 2 Mu2.0001 Se1.032 In2.004 In1.017 0.23647658 -0.00004779 0.00006470 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.004 In1.017 0.23850149 0.00006591 -0.00008234 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.004 In1.017 0.24593394 -0.00010532 0.00012577 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.004 In1.017 0.24975766 0.00029588 -0.00035252 -0.00000010 VJAIP 2 Mu2.0001 Se1.036 In2.004 In1.017 0.27628901 0.00015947 -0.00019519 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.011 0.28495362 0.00002904 -0.00003171 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.24438369 -0.00010837 0.00013299 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.28104020 -0.00035704 0.00051099 -0.00000018 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.28622846 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Mu2.0001 Se1.026 In2.005 In1.014 0.20160868 -0.00005262 0.00009592 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.014 0.27046393 0.00045681 -0.00056680 -0.00000026 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.24339176 -0.00007593 0.00010291 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25739348 -0.00006412 0.00009419 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.014 0.26210025 -0.00021984 0.00030543 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.014 0.28117957 0.00005590 -0.00006509 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.014 0.28469486 -0.00016583 0.00023406 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.14500465 0.00005008 -0.00004908 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.21385990 0.00052342 -0.00055840 -0.00000029 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.18166116 0.00018827 -0.00018928 -0.00000004 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.015 0.25051641 0.00054453 -0.00070123 -0.00000038 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.18684942 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Mu2.0002 Se1.025 In2.005 In1.016 0.19616356 0.00019781 -0.00018641 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.13249656 0.00016928 -0.00014811 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.20135181 0.00038722 -0.00044095 -0.00000017 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.17427964 0.00012115 -0.00012574 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.016 0.24313489 -0.00018660 0.00019213 -0.00000004 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.18828136 -0.00001349 0.00000206 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.016 0.25713661 0.00006461 -0.00007648 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.19298813 0.00025505 -0.00029469 -0.00000008 VJAIP 2 Mu2.0002 Se1.029 In2.005 In1.016 0.26184338 -0.00000618 0.00006199 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.016 0.21206745 0.00001343 -0.00001679 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.005 In1.016 0.28092270 0.00013201 -0.00007643 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.016 0.21558275 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Mu2.0001 Se1.035 In2.006 In1.013 0.26656864 -0.00056959 0.00073089 -0.00000042 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.013 0.29309999 -0.00070771 0.00087490 -0.00000062 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.014 0.06350609 0.00048606 -0.00021348 -0.00000010 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.13236134 0.00067359 -0.00053668 -0.00000036 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.10016260 0.00098024 -0.00062314 -0.00000061 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.014 0.16901785 -0.00100721 0.00090816 -0.00000091 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.014 0.10535086 -0.00063881 0.00046082 -0.00000029 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.014 0.17420611 -0.00135631 0.00132588 -0.00000180 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.014 0.14713393 -0.00069767 0.00062690 -0.00000044 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.014 0.21598918 -0.00087357 0.00098739 -0.00000086 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.014 0.16113566 0.00002865 -0.00000603 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.014 0.22999091 0.00034041 -0.00047213 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.014 0.16584242 -0.00132252 0.00133072 -0.00000176 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.014 0.23469767 -0.00145147 0.00171005 -0.00000248 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.014 0.18492175 0.00000548 -0.00001421 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.014 0.25377700 0.00038629 -0.00046141 -0.00000018 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.014 0.18843704 -0.00056619 0.00061116 -0.00000035 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.014 0.25729229 -0.00055080 0.00068795 -0.00000038 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.014 0.21777125 -0.00046701 0.00054489 -0.00000025 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.014 0.28662650 -0.00011941 0.00012378 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.014 0.21979616 -0.00062606 0.00072096 -0.00000045 VJAIP 2 Mu2.0002 Se1.033 In2.006 In1.014 0.28865141 0.00199445 -0.00257952 -0.00000514 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.014 0.22722861 -0.00064849 0.00074874 -0.00000049 VJAIP 2 Mu2.0002 Se1.034 In2.006 In1.014 0.29608386 -0.00018198 0.00032456 -0.00000006 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.014 0.23105233 0.00084474 -0.00105006 -0.00000089 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.014 0.29990758 0.00047773 -0.00056590 -0.00000027 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.014 0.25758368 0.00002418 -0.00001881 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.014 0.28313622 0.00048442 -0.00058760 -0.00000028 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.014 0.29062753 -0.00055844 0.00069578 -0.00000039 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.015 0.04874682 0.00014126 -0.00004891 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.015 0.11760207 0.00098363 -0.00070949 -0.00000070 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.015 0.08540334 0.00076063 -0.00042355 -0.00000032 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.15425858 -0.00004007 0.00003442 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.09059159 -0.00011737 0.00007161 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.15944684 -0.00208430 0.00194730 -0.00000406 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.13237467 -0.00020557 0.00016471 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.015 0.20122992 -0.00121681 0.00131076 -0.00000159 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.14637639 0.00033026 -0.00028585 -0.00000009 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.21523164 -0.00074150 0.00081312 -0.00000060 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.15108316 -0.00033290 0.00031015 -0.00000010 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.015 0.21993841 -0.00300275 0.00343448 -0.00001031 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.17016248 0.00026563 -0.00029433 -0.00000008 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.015 0.23901773 -0.00078566 0.00102016 -0.00000080 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.015 0.17367778 -0.00018639 0.00019906 -0.00000004 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.015 0.24253303 -0.00098121 0.00118268 -0.00000116 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.015 0.20301199 -0.00022685 0.00024378 -0.00000006 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.015 0.27186724 -0.00027335 0.00034163 -0.00000009 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.015 0.20503689 -0.00064926 0.00072530 -0.00000047 VJAIP 2 Mu2.0002 Se1.033 In2.006 In1.015 0.27389214 0.00095557 -0.00124445 -0.00000119 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.015 0.21246935 -0.00009897 0.00011521 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.006 In1.015 0.28132460 -0.00139500 0.00176014 -0.00000246 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.015 0.21629307 0.00034768 -0.00041756 -0.00000015 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.015 0.28514832 0.00077077 -0.00096783 -0.00000075 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.015 0.24282442 0.00000195 -0.00000553 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.015 0.26837695 0.00027343 -0.00031328 -0.00000009 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.015 0.27586826 -0.00037052 0.00047234 -0.00000018 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.015 0.29552049 -0.00009931 0.00011526 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 -0.00560603 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Mu2.0001 Se1.030 In2.006 In1.016 0.11580963 -0.00009197 0.00006937 -0.00000001 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.016 0.18466488 0.00027589 -0.00030787 -0.00000008 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.016 0.11932492 0.00018403 -0.00014230 -0.00000003 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.016 0.18818017 -0.00066814 0.00073149 -0.00000049 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.016 0.14865913 0.00017997 -0.00018059 -0.00000003 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.016 0.21751438 -0.00021053 0.00030742 -0.00000006 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.016 0.15068404 0.00037369 -0.00035912 -0.00000013 VJAIP 2 Mu2.0002 Se1.033 In2.006 In1.016 0.21953929 0.00060029 -0.00069782 -0.00000042 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.15811649 0.00004258 -0.00004529 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.006 In1.016 0.22697174 -0.00058622 0.00069228 -0.00000041 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.16194021 -0.00038569 0.00036681 -0.00000014 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.016 0.23079546 0.00084324 -0.00097498 -0.00000082 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.016 0.18847157 -0.00021134 0.00018522 -0.00000004 VJAIP 2 Mu2.0002 Se1.036 In2.006 In1.016 0.25732682 0.00068157 -0.00077344 -0.00000053 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.016 0.21402410 0.00012903 -0.00012190 -0.00000002 VJAIP 2 Mu2.0002 Se1.037 In2.006 In1.016 0.28287935 0.00022899 -0.00024838 -0.00000006 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.016 0.22151541 0.00022015 -0.00028826 -0.00000006 VJAIP 2 Mu2.0002 Se1.038 In2.006 In1.016 0.29037066 0.00086177 -0.00109249 -0.00000094 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.016 0.24116764 0.00003122 -0.00003927 0.00000000 VJAIP 2 Mu2.0001 Se1.040 In2.006 In1.016 0.26133929 0.00007431 -0.00006587 0.00000000 VJAIP 2 Mu2.0001 Se1.041 In2.006 In1.016 0.27604467 -0.00051813 0.00067064 -0.00000035 VJAIP 2 Mu2.0001 Se1.042 In2.006 In1.016 0.28341897 0.00081538 -0.00106929 -0.00000087 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.017 -0.04216342 -0.00005755 -0.00001433 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.017 0.02669183 0.00053082 -0.00009203 -0.00000005 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.017 -0.00550690 0.00004854 0.00000189 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.017 0.06334835 0.00021903 -0.00008392 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.017 -0.00031865 0.00013875 0.00000031 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.017 0.06853660 -0.00107685 0.00048901 -0.00000053 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.017 0.04146443 0.00005623 -0.00001538 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.017 0.11031968 -0.00078010 0.00053297 -0.00000042 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.017 0.05546616 0.00014823 -0.00005523 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.12432141 -0.00059811 0.00044547 -0.00000027 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.06017292 0.00019696 -0.00007779 -0.00000002 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.12902817 -0.00174456 0.00137577 -0.00000240 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.07925224 0.00008042 -0.00005605 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.14810749 -0.00028038 0.00030689 -0.00000009 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.08276754 0.00005885 -0.00003053 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.15162279 -0.00052894 0.00048661 -0.00000026 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.11210175 -0.00000553 -0.00000233 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.017 0.18095700 -0.00016254 0.00018569 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.11412666 -0.00011722 0.00008435 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.006 In1.017 0.18298191 0.00031714 -0.00035134 -0.00000011 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.12155911 0.00006739 -0.00004480 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.006 In1.017 0.19041436 -0.00100855 0.00103634 -0.00000105 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.12538283 -0.00007798 0.00005448 0.00000000 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.017 0.19423808 0.00049783 -0.00052571 -0.00000026 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.15191418 -0.00009427 0.00007702 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.006 In1.017 0.22076943 0.00052866 -0.00059623 -0.00000032 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.17746672 0.00000050 0.00001702 0.00000000 VJAIP 2 Mu2.0002 Se1.037 In2.006 In1.017 0.24632197 -0.00006293 0.00004723 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.017 0.18495802 -0.00002757 0.00002330 0.00000000 VJAIP 2 Mu2.0002 Se1.038 In2.006 In1.017 0.25381327 -0.00002694 0.00000563 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.017 0.20461026 0.00000508 -0.00000676 0.00000000 VJAIP 2 Mu2.0002 Se1.039 In2.006 In1.017 0.27346551 -0.00013780 0.00016763 -0.00000002 VJAIP 2 Mu2.0001 Se1.040 In2.006 In1.017 0.22478190 0.00008383 -0.00007646 -0.00000001 VJAIP 2 Mu2.0002 Se1.040 In2.006 In1.017 0.29363715 -0.00048369 0.00060730 -0.00000029 VJAIP 2 Mu2.0001 Se1.041 In2.006 In1.017 0.23948728 0.00014403 -0.00018647 -0.00000003 VJAIP 2 Mu2.0001 Se1.042 In2.006 In1.017 0.24686158 -0.00031142 0.00034764 -0.00000011 VJAIP 2 Mu2.0001 Se1.043 In2.006 In1.017 0.26550524 0.00013144 -0.00016522 -0.00000002 VJAIP 2 Mu2.0001 Se1.044 In2.006 In1.017 0.27106691 -0.00017318 0.00023230 -0.00000004 VJAIP 2 Mu2.0001 Se1.045 In2.006 In1.017 0.28999195 0.00017508 -0.00027349 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.009 0.22757690 0.00045752 -0.00052647 -0.00000024 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.009 0.29643215 0.00123699 -0.00154774 -0.00000191 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.009 0.26423341 -0.00001036 0.00006555 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.009 0.26942166 -0.00050011 0.00058605 -0.00000029 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.19337847 -0.00076646 0.00081499 -0.00000062 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.010 0.26223372 -0.00088101 0.00103460 -0.00000091 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.010 0.23003498 -0.00001142 -0.00002299 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.010 0.29889023 0.00015228 -0.00019920 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.010 0.23522324 0.00073566 -0.00087484 -0.00000064 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.010 0.27700632 0.00026037 -0.00031909 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.010 0.29100804 -0.00004036 0.00003906 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.010 0.29571481 0.00121343 -0.00154485 -0.00000187 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.17462470 -0.00003840 0.00004169 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.011 0.24347995 0.00036492 -0.00044201 -0.00000016 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.21128121 0.00018892 -0.00021649 -0.00000004 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.011 0.28013646 0.00001566 -0.00005666 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.011 0.21646946 0.00019944 -0.00024507 -0.00000005 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.011 0.28532471 -0.00071027 0.00092627 -0.00000066 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.011 0.25825254 0.00014987 -0.00019099 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.011 0.27225427 -0.00038978 0.00047417 -0.00000018 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.011 0.27696103 0.00024788 -0.00032893 -0.00000008 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.011 0.29604035 0.00025442 -0.00031401 -0.00000008 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.011 0.29955565 0.00020564 -0.00027011 -0.00000006 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.13405476 0.00005014 -0.00004874 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.20291001 0.00025116 -0.00024209 -0.00000006 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.17071128 -0.00038751 0.00034968 -0.00000014 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.23956653 -0.00061277 0.00074386 -0.00000046 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.17589953 -0.00024383 0.00026540 -0.00000006 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.012 0.24475478 -0.00000898 -0.00003422 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.012 0.21768261 -0.00004623 0.00006843 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.012 0.28653786 0.00021769 -0.00030246 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.012 0.23168433 -0.00005842 0.00007201 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.012 0.23639110 -0.00006431 0.00010936 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.012 0.25547042 0.00021101 -0.00033454 -0.00000007 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.012 0.25898572 -0.00008581 0.00014935 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.012 0.28831993 -0.00011011 0.00018361 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.012 0.29034484 0.00034629 -0.00036594 -0.00000013 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.012 0.29777729 0.00026734 -0.00033967 -0.00000009 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.013 0.08495129 -0.00045030 0.00024505 -0.00000011 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.013 0.15380654 -0.00184888 0.00162625 -0.00000301 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.12160780 -0.00060540 0.00045596 -0.00000028 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.19046305 -0.00008767 0.00006740 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.12679606 0.00111906 -0.00088013 -0.00000098 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.19565131 0.00433956 -0.00453897 -0.00001970 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.16857914 0.00063165 -0.00062964 -0.00000040 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.23743439 0.00217252 -0.00254418 -0.00000553 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.18258086 -0.00026218 0.00026657 -0.00000007 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.013 0.25143611 -0.00044295 0.00054202 -0.00000024 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.18728763 0.00147492 -0.00153815 -0.00000227 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.013 0.25614288 0.00539430 -0.00650816 -0.00003511 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.20636695 -0.00036530 0.00042289 -0.00000015 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.013 0.27522220 -0.00091398 0.00110819 -0.00000101 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.013 0.20988224 0.00071952 -0.00081072 -0.00000058 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.013 0.27873749 0.00218041 -0.00273143 -0.00000596 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.013 0.23921645 0.00035917 -0.00045633 -0.00000016 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.013 0.24124136 -0.00008437 0.00013021 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.013 0.24867381 0.00031865 -0.00039546 -0.00000013 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.013 0.25249754 -0.00067416 0.00082340 -0.00000056 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.013 0.27902889 -0.00054047 0.00063959 -0.00000035 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.04943499 -0.00021545 0.00007341 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.11829024 -0.00114386 0.00082977 -0.00000095 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.08609150 0.00104173 -0.00058446 -0.00000061 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.15494675 0.00120208 -0.00102794 -0.00000124 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.09127975 0.00077247 -0.00046185 -0.00000036 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.16013500 0.00232260 -0.00215354 -0.00000500 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.014 0.13306283 0.00021690 -0.00018068 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.014 0.20191808 0.00138342 -0.00149213 -0.00000206 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.014 0.14706456 -0.00019069 0.00019705 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.014 0.21591981 -0.00099502 0.00118165 -0.00000118 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.014 0.15177132 0.00046051 -0.00042671 -0.00000020 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.014 0.22062657 0.00250455 -0.00285590 -0.00000715 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.014 0.17085064 -0.00038196 0.00037622 -0.00000014 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.014 0.23970589 -0.00108296 0.00125992 -0.00000136 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.014 0.17436594 0.00015222 -0.00016502 -0.00000003 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.014 0.24322119 0.00105831 -0.00128261 -0.00000136 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.014 0.20370015 -0.00015534 0.00018673 -0.00000003 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.014 0.27255540 0.00022557 -0.00025330 -0.00000006 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.014 0.20572506 -0.00161515 0.00184231 -0.00000298 VJAIP 2 Mu2.0002 Se1.033 In2.007 In1.014 0.27458031 -0.00293922 0.00369301 -0.00001085 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.014 0.21315751 -0.00023465 0.00023718 -0.00000006 VJAIP 2 Mu2.0002 Se1.034 In2.007 In1.014 0.28201276 -0.00018548 0.00015357 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.014 0.21698123 0.00006575 -0.00008845 -0.00000001 VJAIP 2 Mu2.0002 Se1.035 In2.007 In1.014 0.28583648 -0.00125674 0.00152600 -0.00000192 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.014 0.24351258 -0.00024919 0.00030335 -0.00000008 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.014 0.26906512 0.00079146 -0.00100128 -0.00000079 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.014 0.27655642 -0.00172517 0.00222306 -0.00000384 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.014 0.29620866 0.00004092 -0.00004483 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.015 0.03467572 0.00024610 -0.00005702 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.015 0.10353097 -0.00127074 0.00081390 -0.00000103 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.015 0.07133223 0.00059310 -0.00028288 -0.00000017 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.015 0.14018748 -0.00007606 0.00006266 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.07652049 -0.00029052 0.00014190 -0.00000004 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.14537574 0.00263506 -0.00226022 -0.00000596 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.11830357 -0.00037038 0.00027192 -0.00000010 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.18715882 0.00152430 -0.00155700 -0.00000237 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.13230529 0.00035652 -0.00029407 -0.00000010 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.20116054 0.00044559 -0.00046558 -0.00000021 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.13701206 -0.00051220 0.00041365 -0.00000021 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.015 0.20586731 0.00359091 -0.00390637 -0.00001403 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.15609138 0.00043088 -0.00043729 -0.00000019 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.015 0.22494663 0.00037397 -0.00050991 -0.00000019 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.15960667 -0.00017509 0.00015483 -0.00000003 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.015 0.22846192 0.00101933 -0.00118641 -0.00000121 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.015 0.18894089 -0.00019317 0.00020251 -0.00000004 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.015 0.25779614 0.00033007 -0.00040331 -0.00000013 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.015 0.19096579 -0.00033387 0.00037819 -0.00000013 VJAIP 2 Mu2.0002 Se1.033 In2.007 In1.015 0.25982104 -0.00126849 0.00158656 -0.00000201 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.015 0.19839824 -0.00012681 0.00011936 -0.00000002 VJAIP 2 Mu2.0002 Se1.034 In2.007 In1.015 0.26725349 0.00119858 -0.00148933 -0.00000179 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.015 0.20222197 0.00045147 -0.00049508 -0.00000022 VJAIP 2 Mu2.0002 Se1.035 In2.007 In1.015 0.27107722 -0.00124570 0.00152749 -0.00000190 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.015 0.22875332 0.00003742 -0.00005357 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.007 In1.015 0.29760857 -0.00063823 0.00085058 -0.00000054 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.015 0.25430585 0.00025195 -0.00028312 -0.00000007 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.015 0.26179716 0.00004619 -0.00006195 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.015 0.28144939 -0.00013625 0.00018418 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.016 -0.01967713 -0.00038745 -0.00005035 0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.016 0.04917812 -0.00079343 0.00024652 -0.00000020 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.016 0.01697938 -0.00023145 0.00002649 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.016 0.08583463 0.00009463 -0.00005392 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.016 0.02216764 0.00066078 -0.00010012 -0.00000007 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.016 0.09102289 0.00150046 -0.00087336 -0.00000131 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.016 0.06395072 0.00058325 -0.00025234 -0.00000015 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.016 0.13280597 0.00110197 -0.00088452 -0.00000097 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.016 0.07795244 -0.00030960 0.00016090 -0.00000005 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.016 0.14680769 -0.00026924 0.00023590 -0.00000006 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.016 0.08265921 0.00096742 -0.00051927 -0.00000050 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.016 0.15151446 0.00202661 -0.00179520 -0.00000364 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.016 0.10173853 -0.00027762 0.00019328 -0.00000005 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.016 0.17059378 -0.00058904 0.00058353 -0.00000034 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.016 0.10525382 0.00037127 -0.00025840 -0.00000010 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.016 0.17410907 0.00069707 -0.00071482 -0.00000050 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.016 0.13458803 0.00023092 -0.00021370 -0.00000005 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.016 0.20344328 0.00022935 -0.00029472 -0.00000007 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.016 0.13661294 -0.00028616 0.00025104 -0.00000007 VJAIP 2 Mu2.0002 Se1.033 In2.007 In1.016 0.20546819 -0.00104351 0.00116335 -0.00000121 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.016 0.14404539 0.00024586 -0.00021607 -0.00000005 VJAIP 2 Mu2.0002 Se1.034 In2.007 In1.016 0.21290064 0.00051247 -0.00058088 -0.00000030 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.016 0.14786911 -0.00059517 0.00052300 -0.00000031 VJAIP 2 Mu2.0002 Se1.035 In2.007 In1.016 0.21672436 -0.00111583 0.00123634 -0.00000138 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.016 0.17440047 -0.00024404 0.00020816 -0.00000005 VJAIP 2 Mu2.0002 Se1.036 In2.007 In1.016 0.24325572 -0.00075470 0.00086832 -0.00000066 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.016 0.19995300 0.00031191 -0.00035346 -0.00000011 VJAIP 2 Mu2.0002 Se1.037 In2.007 In1.016 0.26880825 -0.00019943 0.00019096 -0.00000004 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.016 0.20744431 -0.00045677 0.00051465 -0.00000024 VJAIP 2 Mu2.0002 Se1.038 In2.007 In1.016 0.27629956 -0.00166755 0.00209958 -0.00000350 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.016 0.22709654 0.00006987 -0.00008898 -0.00000001 VJAIP 2 Mu2.0002 Se1.039 In2.007 In1.016 0.29595179 0.00007277 -0.00010420 -0.00000001 VJAIP 2 Mu2.0001 Se1.040 In2.007 In1.016 0.24726819 0.00053080 -0.00065790 -0.00000035 VJAIP 2 Mu2.0001 Se1.041 In2.007 In1.016 0.26197357 -0.00022596 0.00026680 -0.00000006 VJAIP 2 Mu2.0001 Se1.042 In2.007 In1.016 0.26934786 0.00039192 -0.00048841 -0.00000019 VJAIP 2 Mu2.0001 Se1.043 In2.007 In1.016 0.28799152 -0.00003595 0.00000611 0.00000000 VJAIP 2 Mu2.0001 Se1.044 In2.007 In1.016 0.29355319 0.00015281 -0.00025093 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.017 -0.05623452 0.00005592 0.00002213 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.017 0.01262073 -0.00061633 0.00005029 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.017 -0.01957800 0.00001746 0.00000344 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.017 0.04927725 -0.00024905 0.00007514 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.017 -0.01438975 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Mu2.0001 Se1.032 In2.007 In1.017 0.09803065 -0.00003426 0.00001612 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.017 0.16688590 0.00018185 -0.00019167 -0.00000003 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.017 0.10005556 0.00004718 -0.00001943 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.007 In1.017 0.16891081 -0.00041256 0.00041841 -0.00000017 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.017 0.10748801 0.00004117 -0.00002789 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.007 In1.017 0.17634326 0.00098526 -0.00096822 -0.00000095 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.017 0.11131173 0.00007790 -0.00005468 0.00000000 VJAIP 2 Mu2.0002 Se1.035 In2.007 In1.017 0.18016698 -0.00055716 0.00055715 -0.00000031 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.017 0.13784308 -0.00000796 -0.00000224 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.007 In1.017 0.20669833 -0.00030147 0.00031147 -0.00000009 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.017 0.16339562 0.00000289 0.00000695 0.00000000 VJAIP 2 Mu2.0002 Se1.037 In2.007 In1.017 0.23225087 0.00016965 -0.00017183 -0.00000003 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.017 0.17088692 0.00024879 -0.00024487 -0.00000006 VJAIP 2 Mu2.0002 Se1.038 In2.007 In1.017 0.23974217 -0.00010367 0.00013024 -0.00000001 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.017 0.19053916 -0.00002514 0.00002341 0.00000000 VJAIP 2 Mu2.0002 Se1.039 In2.007 In1.017 0.25939441 0.00019982 -0.00023966 -0.00000005 VJAIP 2 Mu2.0001 Se1.040 In2.007 In1.017 0.21071080 0.00006202 -0.00007863 0.00000000 VJAIP 2 Mu2.0002 Se1.040 In2.007 In1.017 0.27956605 0.00022853 -0.00028250 -0.00000006 VJAIP 2 Mu2.0001 Se1.041 In2.007 In1.017 0.22541618 0.00015183 -0.00021011 -0.00000003 VJAIP 2 Mu2.0002 Se1.041 In2.007 In1.017 0.29427143 0.00046341 -0.00064811 -0.00000030 VJAIP 2 Mu2.0001 Se1.042 In2.007 In1.017 0.23279048 -0.00033692 0.00040019 -0.00000013 VJAIP 2 Mu2.0001 Se1.043 In2.007 In1.017 0.25143414 0.00024595 -0.00033505 -0.00000008 VJAIP 2 Mu2.0001 Se1.044 In2.007 In1.017 0.25699580 -0.00012208 0.00015258 -0.00000002 VJAIP 2 Mu2.0001 Se1.045 In2.007 In1.017 0.27592085 -0.00012600 0.00014124 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.009 0.17078190 -0.00001995 0.00001865 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.009 0.23963715 0.00006529 -0.00007575 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.009 0.20743841 -0.00030187 0.00032672 -0.00000010 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.009 0.27629366 0.00040289 -0.00049407 -0.00000020 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.009 0.21262667 -0.00009015 0.00010224 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.009 0.28148192 -0.00007841 0.00009195 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.009 0.25440975 -0.00007084 0.00008708 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.009 0.26841147 0.00060608 -0.00073876 -0.00000045 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.009 0.27311824 0.00006687 -0.00007610 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.009 0.29219756 -0.00030306 0.00038814 -0.00000012 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.009 0.29571285 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Mu2.0001 Se1.031 In2.008 In1.010 0.26151443 -0.00002523 0.00002700 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.010 0.29084864 0.00005046 -0.00006686 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.010 0.29287355 0.00003213 -0.00005722 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.011 0.11782970 -0.00003905 0.00003152 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.011 0.18668495 -0.00002101 0.00002179 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.011 0.15448621 0.00008246 -0.00006634 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.011 0.22334146 0.00027576 -0.00031362 -0.00000009 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.011 0.15967447 0.00016324 -0.00016245 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.011 0.22852972 0.00004671 -0.00005639 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.011 0.20145755 0.00020199 -0.00022632 -0.00000005 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.011 0.27031280 0.00000033 0.00000092 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.011 0.21545927 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0.00012165 -0.00014758 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.012 0.20219072 -0.00001366 0.00003448 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.012 0.27104597 0.00004104 -0.00005724 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.012 0.23152493 -0.00008292 0.00010456 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.012 0.23354984 -0.00006789 0.00008674 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.012 0.24098229 0.00003355 -0.00002230 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.012 0.24480601 -0.00004696 0.00002554 0.00000000 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.012 0.27133737 -0.00005487 0.00004424 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.012 0.29688990 0.00007649 -0.00010716 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.013 0.02815630 -0.00000673 0.00000140 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.013 0.09701155 -0.00003403 0.00001966 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.013 0.06481281 -0.00078382 0.00033872 -0.00000027 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.013 0.13366806 -0.00071282 0.00055607 -0.00000040 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.013 0.07000106 -0.00023825 0.00010904 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.013 0.13885631 0.00008484 -0.00006970 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.013 0.11178414 0.00004582 -0.00003138 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.013 0.18063939 0.00005151 -0.00005166 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.013 0.12578587 -0.00003548 0.00001354 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.013 0.19464112 0.00112539 -0.00115373 -0.00000130 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.013 0.13049263 0.00001579 -0.00001868 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.013 0.19934788 0.00059844 -0.00062623 -0.00000037 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.013 0.14957195 -0.00000998 0.00000437 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.013 0.21842720 0.00080687 -0.00089329 -0.00000072 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.013 0.15308725 0.00001782 -0.00001891 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.013 0.22194250 0.00004464 -0.00005187 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.013 0.18242146 0.00017748 -0.00018252 -0.00000003 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.013 0.25127671 0.00003516 -0.00004506 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.013 0.18444637 0.00091106 -0.00094653 -0.00000086 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.013 0.25330162 0.00079028 -0.00093964 -0.00000074 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.013 0.19187882 0.00016805 -0.00017988 -0.00000003 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.013 0.26073407 0.00090709 -0.00108853 -0.00000099 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.013 0.19570254 -0.00016727 0.00018647 -0.00000003 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.013 0.26455779 0.00013924 -0.00016311 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.013 0.22223389 0.00007506 -0.00008754 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.013 0.29108914 -0.00007021 0.00008802 -0.00000001 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.013 0.24778643 -0.00009942 0.00013812 -0.00000001 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.013 0.25527773 0.00089495 -0.00111918 -0.00000100 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.013 0.27492997 0.00007904 -0.00009784 -0.00000001 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.013 0.29510161 0.00006028 -0.00007282 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.014 -0.00736001 0.00041489 0.00002096 0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.014 0.06149524 0.00016608 -0.00006858 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.014 0.02929650 0.00015661 -0.00003427 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.014 0.09815175 -0.00039510 0.00023917 -0.00000009 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.014 0.03448476 -0.00046576 0.00011118 -0.00000005 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.014 0.10334001 -0.00042251 0.00028685 -0.00000012 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.014 0.07626784 -0.00059014 0.00029934 -0.00000018 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.014 0.14512309 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Mu2.0002 Se1.033 In2.008 In1.014 0.21778531 0.00067997 -0.00075026 -0.00000051 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.014 0.15636251 0.00023188 -0.00020199 -0.00000005 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.014 0.22521776 0.00039026 -0.00044051 -0.00000017 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.014 0.16018624 0.00082632 -0.00078519 -0.00000065 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.014 0.22904149 0.00021980 -0.00023291 -0.00000005 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.014 0.18671759 -0.00004306 0.00004382 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.014 0.25557284 0.00049311 -0.00063747 -0.00000031 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.014 0.21227012 -0.00038975 0.00045055 -0.00000018 VJAIP 2 Mu2.0002 Se1.037 In2.008 In1.014 0.28112537 -0.00031281 0.00041112 -0.00000013 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.014 0.21976143 0.00103563 -0.00117420 -0.00000122 VJAIP 2 Mu2.0002 Se1.038 In2.008 In1.014 0.28861668 0.00118124 -0.00146599 -0.00000173 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.014 0.23941366 0.00030879 -0.00035742 -0.00000011 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.014 0.25958531 -0.00092610 0.00112933 -0.00000105 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.014 0.27429069 0.00088238 -0.00111141 -0.00000098 VJAIP 2 Mu2.0001 Se1.042 In2.008 In1.014 0.28166499 -0.00097935 0.00127082 -0.00000124 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.015 -0.02211927 0.00044652 0.00006681 0.00000003 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.015 0.04673598 -0.00030161 0.00009479 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.015 0.01453724 0.00104503 -0.00010418 -0.00000011 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.015 0.08339249 -0.00071349 0.00037934 -0.00000027 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.015 0.01972550 -0.00069858 0.00009328 -0.00000007 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.015 0.08858075 0.00059930 -0.00034850 -0.00000021 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.015 0.06150857 -0.00059777 0.00024382 -0.00000015 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.015 0.13036382 0.00029899 -0.00023560 -0.00000007 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.015 0.07551030 -0.00031402 0.00015498 -0.00000005 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.015 0.14436555 0.00083703 -0.00069195 -0.00000058 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.015 0.08021706 -0.00142385 0.00074754 -0.00000106 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.015 0.14907231 0.00122537 -0.00108149 -0.00000133 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.015 0.09929639 -0.00039470 0.00024611 -0.00000010 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.015 0.16815164 0.00062815 -0.00059609 -0.00000037 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.015 0.10281168 -0.00043659 0.00029006 -0.00000013 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.015 0.17166693 0.00033662 -0.00033225 -0.00000011 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.015 0.13214589 -0.00034525 0.00028196 -0.00000010 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.015 0.20100114 0.00007126 -0.00007059 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.015 0.13417080 -0.00077815 0.00064286 -0.00000050 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.015 0.20302605 0.00048970 -0.00052045 -0.00000025 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.015 0.14160325 -0.00089245 0.00076103 -0.00000068 VJAIP 2 Mu2.0002 Se1.034 In2.008 In1.015 0.21045850 0.00086668 -0.00093543 -0.00000081 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.015 0.14542697 0.00060457 -0.00053430 -0.00000032 VJAIP 2 Mu2.0002 Se1.035 In2.008 In1.015 0.21428222 -0.00016975 0.00018756 -0.00000003 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.015 0.17195832 0.00013526 -0.00013643 -0.00000002 VJAIP 2 Mu2.0002 Se1.036 In2.008 In1.015 0.24081357 -0.00045176 0.00056800 -0.00000026 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.015 0.19751086 0.00029873 -0.00033699 -0.00000010 VJAIP 2 Mu2.0002 Se1.037 In2.008 In1.015 0.26636611 -0.00016302 0.00020210 -0.00000003 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.015 0.20500217 -0.00095693 0.00105088 -0.00000101 VJAIP 2 Mu2.0002 Se1.038 In2.008 In1.015 0.27385742 0.00114291 -0.00138044 -0.00000158 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.015 0.22465440 -0.00039904 0.00045783 -0.00000018 VJAIP 2 Mu2.0002 Se1.039 In2.008 In1.015 0.29350965 0.00032472 -0.00039583 -0.00000013 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.015 0.24482605 0.00006616 -0.00008614 -0.00000001 VJAIP 2 Mu2.0001 Se1.041 In2.008 In1.015 0.25953143 0.00028068 -0.00035943 -0.00000010 VJAIP 2 Mu2.0001 Se1.042 In2.008 In1.015 0.26690572 -0.00033218 0.00041817 -0.00000014 VJAIP 2 Mu2.0001 Se1.043 In2.008 In1.015 0.28554938 0.00010751 -0.00015058 -0.00000002 VJAIP 2 Mu2.0001 Se1.044 In2.008 In1.015 0.29111105 0.00028118 -0.00035604 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.016 -0.07647213 -0.00006909 -0.00003489 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.016 -0.00761688 0.00005504 0.00000301 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.016 -0.03981561 -0.00059082 -0.00016057 0.00000009 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.016 0.02903964 -0.00017507 0.00003145 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.016 -0.03462736 -0.00000723 -0.00000205 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.016 0.03422789 -0.00012067 0.00002878 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.016 0.00715572 0.00009068 -0.00000437 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.016 0.07601097 -0.00004457 0.00002216 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.016 0.02115744 0.00004169 -0.00000695 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.016 0.09001269 0.00035125 -0.00019666 -0.00000007 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.02586421 0.00025988 -0.00004598 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.016 0.09471946 -0.00002648 0.00002236 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.04494353 0.00022631 -0.00006882 -0.00000002 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.016 0.11379878 0.00021018 -0.00014301 -0.00000003 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.04845883 0.00010600 -0.00003522 0.00000000 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.016 0.11731408 -0.00007188 0.00005170 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.07779304 0.00013883 -0.00007201 -0.00000001 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In1.014 0.17177875 0.00056737 -0.00055707 -0.00000032 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.15961336 0.00045860 -0.00044891 -0.00000021 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.22846861 0.00056368 -0.00063235 -0.00000036 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.18686962 0.00030914 -0.00035726 -0.00000011 VJAIP 2 Mu2.0002 Se2.016 In1.014 In1.014 0.25572487 0.00016418 -0.00021535 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.21772248 0.00024356 -0.00028114 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In1.014 In1.014 0.28657773 0.00073827 -0.00094848 -0.00000070 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.23397899 0.00029663 -0.00034353 -0.00000010 VJAIP 2 Mu2.0001 Se2.019 In1.014 In1.014 0.23459037 -0.00002824 0.00003601 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.014 In1.014 0.28406487 -0.00027182 0.00036353 -0.00000010 VJAIP 2 Mu2.0001 Se2.021 In1.014 In1.014 0.29067755 0.00023869 -0.00033065 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.009 0.26630614 -0.00019478 0.00027330 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In1.012 0.28758300 -0.00016636 0.00023386 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.12368054 -0.00010882 0.00007786 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.19253578 0.00181713 -0.00189897 -0.00000345 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.18037040 -0.00014831 0.00015272 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.24922565 -0.00015593 0.00019720 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.20762666 -0.00015652 0.00019024 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.013 0.27648191 -0.00075480 0.00090798 -0.00000069 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.23847952 -0.00009311 0.00009330 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.013 0.25473603 -0.00000025 0.00000665 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.013 0.25534741 0.00002181 -0.00003641 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.08816423 0.00026130 -0.00015438 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.15701948 0.00077152 -0.00069950 -0.00000054 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.14485409 -0.00020278 0.00017012 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.21370934 0.00023923 -0.00027517 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.17211035 -0.00017346 0.00014569 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.014 0.24096560 -0.00022613 0.00024384 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.20296322 0.00016345 -0.00018561 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In1.015 In1.014 0.27181847 0.00077057 -0.00095697 -0.00000074 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.21921972 -0.00043197 0.00050262 -0.00000022 VJAIP 2 Mu2.0002 Se2.018 In1.015 In1.014 0.28807497 -0.00005414 0.00006874 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.21983111 -0.00003183 0.00003997 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.015 In1.014 0.28868636 0.00027572 -0.00035404 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.26930561 0.00049130 -0.00061376 -0.00000030 VJAIP 2 Mu2.0001 Se2.021 In1.015 In1.014 0.27591829 -0.00024048 0.00029543 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.07340497 -0.00029150 0.00013883 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.14226022 0.00125858 -0.00106827 -0.00000134 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.13009483 0.00017935 -0.00014824 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.19895008 -0.00034418 0.00036891 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.15735109 0.00031276 -0.00030101 -0.00000009 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.22620634 -0.00072147 0.00079280 -0.00000057 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.18820395 -0.00022415 0.00023575 -0.00000005 VJAIP 2 Mu2.0002 Se2.017 In1.015 In1.015 0.25705920 0.00108536 -0.00134244 -0.00000146 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.20446046 0.00026019 -0.00027951 -0.00000007 VJAIP 2 Mu2.0002 Se2.018 In1.015 In1.015 0.27331571 -0.00086068 0.00106438 -0.00000092 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.20507185 -0.00012135 0.00013376 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In1.010 0.26170098 0.00015611 -0.00020710 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.010 0.29255385 0.00011240 -0.00016334 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.15900109 0.00006494 -0.00006074 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.011 0.22785634 -0.00002216 0.00003593 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.21569095 -0.00008347 0.00009228 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.011 0.28454620 -0.00031660 0.00040156 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.011 0.24294721 0.00006168 -0.00007572 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.011 0.27380007 0.00005440 -0.00006752 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.011 0.29005658 0.00013217 -0.00017377 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.011 0.29066797 -0.00013125 0.00017463 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.11843116 -0.00001387 0.00001513 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.18728641 0.00031482 -0.00033428 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.17512102 0.00005737 -0.00007148 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.24397627 -0.00003092 0.00003054 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.20237728 0.00011837 -0.00014704 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.012 0.27123253 0.00005013 -0.00004712 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.23323014 -0.00008578 0.00012137 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.24948665 0.00001482 -0.00002115 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.012 0.25009804 -0.00001915 0.00003122 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.012 0.29957253 -0.00007141 0.00012110 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.06932768 0.00016290 -0.00007452 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.13818293 0.00062675 -0.00052032 -0.00000033 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.12601754 0.00015736 -0.00013443 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.19487279 0.00051533 -0.00052254 -0.00000027 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.15327381 0.00012407 -0.00012878 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.013 0.22212906 0.00006061 -0.00006003 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.18412667 0.00011726 -0.00011477 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.013 0.25298192 0.00055679 -0.00072308 -0.00000040 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.20038317 -0.00001637 0.00001196 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.013 0.26923842 0.00006599 -0.00007401 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.20099456 -0.00000146 0.00001028 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.013 0.26984981 0.00000353 -0.00001237 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.013 0.25046906 -0.00000306 0.00002429 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.013 0.25708174 0.00014992 -0.00021270 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.013 0.29472962 -0.00015028 0.00020031 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In1.014 0.16547826 0.00012650 -0.00013687 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.014 0.23433351 0.00006963 -0.00008962 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.21495276 0.00020325 -0.00026523 -0.00000005 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.014 0.28380801 0.00022013 -0.00031209 -0.00000007 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.22156544 0.00002881 -0.00000179 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.016 In1.014 0.29042069 0.00011481 -0.00010653 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.014 0.25921331 -0.00061675 0.00077917 -0.00000048 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.014 0.26271895 0.00040688 -0.00052623 -0.00000021 VJAIP 2 Mu2.0001 Se2.024 In1.016 In1.014 0.29283733 -0.00019520 0.00026945 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.01905211 0.00014934 -0.00002010 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.08790736 0.00050000 -0.00028342 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.07574198 -0.00017665 0.00009003 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.14459723 0.00022609 -0.00018799 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.10299824 -0.00019381 0.00013253 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.17185349 -0.00011954 0.00011470 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.13385110 0.00013964 -0.00012329 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.20270635 0.00047395 -0.00053624 -0.00000025 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.15010760 -0.00016441 0.00014705 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.015 0.21896285 -0.00003993 0.00005440 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.15071899 0.00011708 -0.00011231 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.015 0.21957424 -0.00002476 0.00001820 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.20019349 0.00036860 -0.00041599 -0.00000015 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.015 0.26904874 0.00050532 -0.00066507 -0.00000034 VJAIP 2 Mu2.0001 Se2.021 In1.016 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-0.00000037 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.005 0.26613907 0.00105378 -0.00142843 -0.00000151 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.25397368 0.00015380 -0.00019709 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.005 0.28122994 0.00037414 -0.00055530 -0.00000021 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.10102599 -0.00078484 0.00047530 -0.00000037 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.16988124 0.00250679 -0.00233253 -0.00000585 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.15771585 0.00081426 -0.00080879 -0.00000066 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.22657110 -0.00020469 0.00035323 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.18497211 0.00077822 -0.00083214 -0.00000065 VJAIP 2 Mu2.0002 Se2.016 In2.006 In2.006 0.25382736 -0.00070553 0.00083014 -0.00000059 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.21582498 -0.00061506 0.00073088 -0.00000045 VJAIP 2 Mu2.0002 Se2.017 In2.006 In2.006 0.28468023 0.00248376 -0.00326984 -0.00000812 VJAIP 2 Mu2.0001 Se2.018 In2.006 In2.006 0.23208148 0.00040351 -0.00045715 -0.00000018 VJAIP 2 Mu2.0001 Se2.019 In2.006 In2.006 0.23269287 -0.00094626 0.00109069 -0.00000103 VJAIP 2 Mu2.0001 Se2.020 In2.006 In2.006 0.28216737 -0.00175937 0.00226237 -0.00000398 VJAIP 2 Mu2.0001 Se2.021 In2.006 In2.006 0.28878005 0.00071429 -0.00093447 -0.00000067 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.004 0.21132972 -0.00038794 0.00044924 -0.00000017 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.004 0.28018497 0.00067308 -0.00082797 -0.00000056 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.004 0.26801958 -0.00007452 0.00010909 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.004 0.29527584 -0.00040469 0.00053495 -0.00000022 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.18321271 -0.00050608 0.00053580 -0.00000027 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.005 0.25206796 0.00006580 -0.00011531 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.23990258 -0.00013611 0.00019244 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.005 0.26715884 -0.00000939 -0.00002391 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.005 0.29801170 -0.00003955 -0.00002465 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.08695489 -0.00079630 0.00046006 -0.00000037 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.15581014 -0.00352108 0.00312546 -0.00001100 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.14364475 0.00077589 -0.00068732 -0.00000053 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.21250000 -0.00026765 0.00024595 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.17090101 0.00085490 -0.00085395 -0.00000073 VJAIP 2 Mu2.0002 Se2.016 In2.007 In2.006 0.23975626 0.00051407 -0.00045301 -0.00000023 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.20175388 -0.00063040 0.00072649 -0.00000046 VJAIP 2 Mu2.0002 Se2.017 In2.007 In2.006 0.27060913 -0.00335588 0.00430617 -0.00001445 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.006 0.21801038 0.00029675 -0.00033848 -0.00000010 VJAIP 2 Mu2.0002 Se2.018 In2.007 In2.006 0.28686563 0.00137352 -0.00170959 -0.00000235 VJAIP 2 Mu2.0001 Se2.019 In2.007 In2.006 0.21862177 -0.00091348 0.00105735 -0.00000097 VJAIP 2 Mu2.0002 Se2.019 In2.007 In2.006 0.28747702 -0.00103173 0.00127256 -0.00000131 VJAIP 2 Mu2.0001 Se2.020 In2.007 In2.006 0.26809627 -0.00177217 0.00226851 -0.00000402 VJAIP 2 Mu2.0001 Se2.021 In2.007 In2.006 0.27470895 0.00021375 -0.00030438 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.07288379 0.00054250 -0.00026804 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.14173904 0.00261993 -0.00219580 -0.00000575 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.12957365 0.00062167 -0.00051517 -0.00000032 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.19842890 0.00075613 -0.00079978 -0.00000060 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.15682991 0.00062655 -0.00065510 -0.00000041 VJAIP 2 Mu2.0002 Se2.016 In2.007 In2.007 0.22568516 -0.00007735 -0.00007604 0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.18768277 0.00061515 -0.00069052 -0.00000042 VJAIP 2 Mu2.0002 Se2.017 In2.007 In2.007 0.25653802 0.00251642 -0.00315510 -0.00000794 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.007 0.20393928 -0.00008562 0.00009709 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In2.007 In2.007 0.27279453 -0.00073921 0.00091592 -0.00000068 VJAIP 2 Mu2.0001 Se2.019 In2.007 In2.007 0.20455067 -0.00008165 0.00007926 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.007 In2.007 0.27340592 0.00114592 -0.00141331 -0.00000162 VJAIP 2 Mu2.0001 Se2.020 In2.007 In2.007 0.25402517 -0.00007680 0.00010255 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.007 In2.007 0.26063785 -0.00052994 0.00060257 -0.00000032 VJAIP 2 Mu2.0001 Se2.022 In2.007 In2.007 0.29828572 -0.00006621 0.00009181 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.15453473 0.00015003 -0.00013258 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.004 0.22338998 0.00036180 -0.00040683 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.21122459 -0.00028755 0.00031062 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.004 0.28007984 -0.00048774 0.00061385 -0.00000030 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.004 0.23848085 0.00029654 -0.00035309 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.004 0.26933371 0.00019828 -0.00024201 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.004 0.28559022 0.00066423 -0.00085265 -0.00000057 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.004 0.28620161 -0.00040769 0.00052703 -0.00000021 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.12641772 -0.00013252 0.00010500 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.19527297 -0.00020581 0.00021144 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.18310758 0.00002987 -0.00001757 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.25196283 0.00008242 -0.00008535 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.21036384 -0.00007578 0.00007337 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.005 0.27921909 -0.00001503 0.00000796 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.005 0.24121671 -0.00007989 0.00010716 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.005 0.25747321 -0.00004892 0.00005587 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.005 0.25808460 0.00000855 -0.00000554 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.03015990 -0.00011096 0.00002173 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.09901514 -0.00073583 0.00045063 -0.00000033 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.08684976 0.00100188 -0.00055991 -0.00000056 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.15570501 0.00051936 -0.00045919 -0.00000024 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.11410602 0.00070535 -0.00050910 -0.00000036 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.18296127 0.00043599 -0.00041963 -0.00000018 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.14495888 0.00017465 -0.00015536 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.006 0.21381413 -0.00053604 0.00060736 -0.00000033 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.16121539 -0.00006838 0.00006238 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.006 0.23007064 0.00085180 -0.00096041 -0.00000082 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.16182677 -0.00106382 0.00099851 -0.00000106 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.006 0.23068202 0.00002714 -0.00004265 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.21130127 -0.00113149 0.00125546 -0.00000142 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.006 0.28015652 -0.00133413 0.00164045 -0.00000219 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.006 0.21791395 -0.00029635 0.00031638 -0.00000009 VJAIP 2 Mu2.0002 Se2.021 In2.008 In2.006 0.28676920 0.00054882 -0.00071217 -0.00000039 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.006 0.25556183 0.00106913 -0.00130513 -0.00000140 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.006 0.25906747 0.00166612 -0.00204312 -0.00000340 VJAIP 2 Mu2.0001 Se2.024 In2.008 In2.006 0.28918584 -0.00048656 0.00063803 -0.00000031 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.01608879 -0.00078688 0.00008715 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.08494404 0.00073431 -0.00039168 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.07277866 0.00046824 -0.00022418 -0.00000010 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.14163391 -0.00105427 0.00086785 -0.00000091 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.10003492 0.00060160 -0.00038102 -0.00000023 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.16889017 -0.00076461 0.00072151 -0.00000055 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.13088778 -0.00060841 0.00049644 -0.00000030 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.007 0.19974303 0.00031205 -0.00033558 -0.00000010 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.14714429 -0.00000687 0.00000807 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.007 0.21599953 -0.00101847 0.00111866 -0.00000114 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.14775567 -0.00104992 0.00093000 -0.00000098 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.007 0.21661092 0.00007903 -0.00008947 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.19723017 -0.00145302 0.00156484 -0.00000227 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.007 0.26608542 0.00171618 -0.00207123 -0.00000355 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.20384285 -0.00001168 -0.00000682 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In2.008 In2.007 0.27269810 -0.00036384 0.00045399 -0.00000017 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.007 0.24149073 0.00156898 -0.00189138 -0.00000297 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.007 0.24499636 0.00032236 -0.00038869 -0.00000013 VJAIP 2 Mu2.0001 Se2.024 In2.008 In2.007 0.27511474 -0.00003792 0.00005027 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In2.008 In2.007 0.29020812 -0.00054561 0.00071821 -0.00000039 VJAIP 2 Mu2.0001 Se2.026 In2.008 In2.007 0.29933887 0.00072881 -0.00094763 -0.00000069 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 -0.04070620 -0.00082380 -0.00022556 0.00000019 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.02814905 0.00040698 -0.00007764 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.01598366 0.00134528 -0.00014499 -0.00000020 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.08483891 -0.00011543 0.00007001 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.04323992 0.00103962 -0.00030148 -0.00000031 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.11209517 -0.00016074 0.00010753 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.07409279 -0.00037246 0.00018278 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.14294804 0.00038690 -0.00033610 -0.00000013 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.09034929 0.00068793 -0.00039944 -0.00000027 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.15920454 -0.00022966 0.00020727 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.09096068 -0.00081953 0.00047867 -0.00000039 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.008 0.15981593 0.00019823 -0.00018053 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.14043518 -0.00220557 0.00185739 -0.00000410 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.008 0.20929043 0.00065599 -0.00073172 -0.00000048 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.14704786 0.00017200 -0.00017089 -0.00000003 VJAIP 2 Mu2.0002 Se2.021 In2.008 In2.008 0.21590311 -0.00030832 0.00036381 -0.00000011 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.18469574 -0.00039414 0.00039353 -0.00000016 VJAIP 2 Mu2.0002 Se2.022 In2.008 In2.008 0.25355099 -0.00003486 0.00004571 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.18820137 0.00071805 -0.00073648 -0.00000053 VJAIP 2 Mu2.0002 Se2.023 In2.008 In2.008 0.25705662 0.00019781 -0.00022555 -0.00000004 VJAIP 2 Mu2.0001 Se2.024 In2.008 In2.008 0.21831975 -0.00018706 0.00022636 -0.00000004 VJAIP 2 Mu2.0002 Se2.024 In2.008 In2.008 0.28717500 -0.00018228 0.00023063 -0.00000004 VJAIP 2 Mu2.0001 Se2.025 In2.008 In2.008 0.23341313 0.00057443 -0.00067410 -0.00000039 VJAIP 2 Mu2.0001 Se2.026 In2.008 In2.008 0.24254388 0.00006024 -0.00006594 0.00000000 VJAIP 2 Mu2.0001 Se2.027 In2.008 In2.008 0.26367583 -0.00092859 0.00115619 -0.00000107 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.13742004 -0.00009880 0.00009516 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.004 0.20627529 0.00012565 -0.00014106 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.19410990 -0.00013327 0.00015702 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.004 0.26296515 0.00046457 -0.00055677 -0.00000026 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.004 0.22136616 -0.00018582 0.00021916 -0.00000004 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.004 0.29022141 -0.00026030 0.00020752 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.004 0.25221902 -0.00008745 0.00008853 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.004 0.26847553 -0.00017962 0.00022163 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.004 0.26908692 0.00022324 -0.00027804 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.10930303 -0.00045750 0.00031699 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.17815828 0.00004235 -0.00006124 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.16599289 -0.00000834 0.00001785 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.23484814 -0.00050861 0.00054970 -0.00000028 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.19324915 0.00012717 -0.00018651 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.005 0.26210440 0.00019601 -0.00042397 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.22410202 -0.00015072 0.00012337 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.005 0.29295727 0.00018678 -0.00032310 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.005 0.24035852 0.00026526 -0.00031366 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.005 0.24096991 -0.00026716 0.00031765 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.005 0.29044441 -0.00051553 0.00065338 -0.00000034 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.005 0.29705709 0.00074650 -0.00095916 -0.00000072 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.01304520 -0.00064534 0.00005598 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.08190045 -0.00098657 0.00050959 -0.00000050 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.06973507 0.00058799 -0.00028196 -0.00000017 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.13859032 -0.00040397 0.00031952 -0.00000013 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.09699133 0.00055291 -0.00035874 -0.00000020 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.16584658 0.00014768 -0.00005406 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.12784419 -0.00052258 0.00043396 -0.00000023 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.006 0.19669944 -0.00104614 0.00115312 -0.00000121 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.14410070 0.00029153 -0.00024282 -0.00000007 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.006 0.21295595 0.00030566 -0.00033792 -0.00000010 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.14471208 -0.00068180 0.00058823 -0.00000040 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.006 0.21356733 -0.00027677 0.00030413 -0.00000008 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.19418658 -0.00136745 0.00148186 -0.00000203 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.006 0.26304183 -0.00096832 0.00117094 -0.00000113 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.20079926 0.00030168 -0.00034597 -0.00000010 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.006 0.26965451 0.00068417 -0.00079962 -0.00000055 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.006 0.23844714 0.00052847 -0.00063465 -0.00000034 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.006 0.24195277 0.00028794 -0.00032283 -0.00000009 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.006 0.27207115 0.00020114 -0.00023933 -0.00000005 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.006 0.28716453 -0.00006348 0.00008621 -0.00000001 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.006 0.29629528 0.00025546 -0.00031735 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 -0.00102590 0.00027426 0.00000195 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.06782935 0.00105355 -0.00046821 -0.00000049 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.05566397 0.00058669 -0.00022731 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.12451922 0.00072329 -0.00054801 -0.00000040 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.08292023 0.00050137 -0.00031415 -0.00000016 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.15177548 -0.00006133 -0.00004519 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.11377309 0.00037266 -0.00029174 -0.00000011 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.18262834 0.00107922 -0.00114209 -0.00000123 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.13002959 -0.00002244 0.00001897 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.007 0.19888484 -0.00025086 0.00027691 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.13064098 -0.00013754 0.00010489 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.007 0.19949623 0.00059848 -0.00064279 -0.00000038 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.18011548 -0.00033413 0.00035696 -0.00000012 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.007 0.24897073 0.00089251 -0.00105703 -0.00000094 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.18672816 -0.00054850 0.00052395 -0.00000029 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.007 0.25558341 -0.00046582 0.00054046 -0.00000025 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.007 0.22437604 -0.00001359 0.00002454 0.00000000 VJAIP 2 Mu2.0002 Se2.022 In2.009 In2.007 0.29323129 -0.00154678 0.00193896 -0.00000300 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.007 0.22788167 0.00070218 -0.00081220 -0.00000057 VJAIP 2 Mu2.0002 Se2.023 In2.009 In2.007 0.29673692 0.00114276 -0.00141254 -0.00000161 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.007 0.25800005 -0.00056359 0.00065471 -0.00000037 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.007 0.27309343 0.00070439 -0.00094305 -0.00000066 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.007 0.28222418 0.00007285 -0.00012285 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 -0.05782089 -0.00031433 -0.00012364 0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.01103436 0.00017466 -0.00001237 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 -0.00113103 0.00030076 0.00000229 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.06772422 -0.00038548 0.00016448 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.02612523 0.00036736 -0.00006486 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.09498048 -0.00027248 0.00016127 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.05697810 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Mu2.0001 Se2.023 In2.009 In2.008 0.17108668 0.00042445 -0.00041185 -0.00000017 VJAIP 2 Mu2.0002 Se2.023 In2.009 In2.008 0.23994193 -0.00011797 0.00012987 -0.00000002 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.008 0.20120506 0.00013487 -0.00014368 -0.00000002 VJAIP 2 Mu2.0002 Se2.024 In2.009 In2.008 0.27006031 0.00004400 -0.00006365 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.008 0.21629844 -0.00018057 0.00021141 -0.00000004 VJAIP 2 Mu2.0002 Se2.025 In2.009 In2.008 0.28515369 -0.00036894 0.00045270 -0.00000017 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.008 0.22542919 0.00044583 -0.00051561 -0.00000023 VJAIP 2 Mu2.0002 Se2.026 In2.009 In2.008 0.29428444 0.00022216 -0.00028188 -0.00000006 VJAIP 2 Mu2.0001 Se2.027 In2.009 In2.008 0.24656114 -0.00027026 0.00032188 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 -0.07493558 0.00005549 0.00002957 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 -0.00608033 0.00025711 0.00001076 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 -0.01824572 0.00035230 0.00004455 0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.05060953 0.00026637 -0.00008622 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.00901054 0.00023680 -0.00001731 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.07786579 0.00002467 -0.00003477 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.03986341 0.00017799 -0.00005062 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.10871866 0.00031890 -0.00022498 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.05611991 0.00010993 -0.00003977 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.12497516 0.00001030 -0.00000095 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.05673130 -0.00019653 0.00007234 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.12558655 0.00010458 -0.00008552 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.10620580 -0.00020802 0.00014645 -0.00000003 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.17506105 0.00020953 -0.00020179 -0.00000004 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.11281848 -0.00022847 0.00014300 -0.00000003 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.009 0.18167373 -0.00014007 0.00013570 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.15046635 0.00008737 -0.00007405 -0.00000001 VJAIP 2 Mu2.0002 Se2.022 In2.009 In2.009 0.21932160 -0.00042535 0.00046775 -0.00000020 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.15397199 0.00012111 -0.00010622 -0.00000001 VJAIP 2 Mu2.0002 Se2.023 In2.009 In2.009 0.22282724 0.00012124 -0.00012850 -0.00000002 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.18409037 -0.00014693 0.00013605 -0.00000002 VJAIP 2 Mu2.0002 Se2.024 In2.009 In2.009 0.25294562 -0.00032859 0.00036955 -0.00000012 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.19918375 0.00031933 -0.00036753 -0.00000012 VJAIP 2 Mu2.0002 Se2.025 In2.009 In2.009 0.26803900 0.00043630 -0.00055479 -0.00000024 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.009 0.20831450 0.00008616 -0.00010705 -0.00000001 VJAIP 2 Mu2.0002 Se2.026 In2.009 In2.009 0.27716975 -0.00005048 0.00004877 0.00000000 VJAIP 2 Mu2.0001 Se2.027 In2.009 In2.009 0.22944645 -0.00034913 0.00048296 -0.00000017 VJAIP 2 Mu2.0002 Se2.027 In2.009 In2.009 0.29830170 -0.00026297 0.00041716 -0.00000011 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.010 0.29333470 0.00009605 -0.00009553 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.011 0.27458093 -0.00002339 0.00002758 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.012 In1.011 0.29542215 0.00001118 -0.00001733 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.009 0.27842965 0.00001500 -0.00001970 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.009 0.29927088 0.00043080 -0.00064344 -0.00000028 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.010 0.24423123 0.00000931 -0.00000956 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.010 0.26507245 -0.00003141 0.00018305 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.010 0.27923840 -0.00002134 0.00001104 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.010 0.28088774 0.00010300 -0.00014411 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.010 0.28607600 0.00000263 -0.00000907 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.011 0.22547745 -0.00018937 0.00021759 -0.00000004 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.011 0.24631868 0.00001732 -0.00002178 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.011 0.26048463 -0.00000171 0.00000237 0.00000000 VJAIM 1 Mu1.0004 Se1.024 In1.013 In1.011 0.29654383 0.00052411 -0.00065670 -0.00000034 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.011 0.26213397 -0.00029096 0.00036222 -0.00000011 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.011 0.28297519 -0.00034711 0.00042214 -0.00000015 VJAIM 1 Mu1.0003 Se1.025 In1.013 In1.011 0.29714114 -0.00005942 0.00008086 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.011 0.26732222 0.00071626 -0.00088347 -0.00000063 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.011 0.28816344 -0.00007961 0.00007548 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.18490752 -0.00017834 0.00018990 -0.00000003 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.012 0.20574874 0.00001384 -0.00001507 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.012 0.21991469 0.00000011 -0.00000040 0.00000000 VJAIM 1 Mu1.0004 Se1.024 In1.013 In1.012 0.25597390 0.00024129 -0.00031186 -0.00000008 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.012 0.22156403 -0.00001744 -0.00000946 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.012 0.24240526 -0.00029939 0.00042960 -0.00000013 VJAIM 1 Mu1.0003 Se1.025 In1.013 In1.012 0.25657121 -0.00004038 0.00004011 0.00000000 VJAIM 1 Mu1.0004 Se1.025 In1.013 In1.012 0.29263041 0.00042662 -0.00050181 -0.00000021 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.012 0.22675229 0.00004338 0.00000969 0.00000000 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.012 0.24759351 -0.00012728 0.00017106 -0.00000002 VJAIM 1 Mu1.0003 Se1.026 In1.013 In1.012 0.26175946 -0.00001146 0.00001091 0.00000000 VJAIM 1 Mu1.0004 Se1.026 In1.013 In1.012 0.29781867 0.00030723 -0.00041877 -0.00000013 VJAIM 1 Mu1.0001 Se1.027 In1.013 In1.012 0.26853537 -0.00005695 0.00011452 -0.00000001 VJAIM 1 Mu1.0002 Se1.027 In1.013 In1.012 0.28937659 0.00003230 -0.00005405 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.013 In1.012 0.28253709 -0.00012007 0.00016608 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.013 In1.012 0.28724386 0.00034136 -0.00040495 -0.00000014 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.009 0.24291335 0.00053969 -0.00063451 -0.00000034 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.009 0.26375457 0.00000282 -0.00000240 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.009 0.27792052 -0.00001305 0.00001663 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.009 0.27956986 0.00040905 -0.00049255 -0.00000020 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.009 0.28475812 -0.00046385 0.00058591 -0.00000027 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.010 0.20871492 -0.00080526 0.00086542 -0.00000070 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.010 0.22955615 0.00006050 -0.00006458 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.010 0.24372209 0.00000438 -0.00000643 0.00000000 VJAIM 1 Mu1.0004 Se1.024 In1.014 In1.010 0.27978130 0.00218516 -0.00265643 -0.00000580 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.010 0.24537144 -0.00018868 0.00020917 -0.00000004 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.010 0.26621266 -0.00038578 0.00039638 -0.00000015 VJAIM 1 Mu1.0003 Se1.025 In1.014 In1.010 0.28037861 -0.00003674 0.00002846 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.010 0.25055969 0.00054273 -0.00069746 -0.00000038 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.010 0.27140091 -0.00010849 0.00010975 -0.00000001 VJAIM 1 Mu1.0003 Se1.026 In1.014 In1.010 0.28556686 -0.00000617 0.00000353 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.010 0.29234277 0.00030941 -0.00041432 -0.00000013 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.011 0.18996115 0.00005936 -0.00006732 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.011 0.21080237 0.00036841 -0.00041533 -0.00000015 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.011 0.22496832 0.00004301 -0.00005164 0.00000000 VJAIM 1 Mu1.0004 Se1.024 In1.014 In1.011 0.26102753 -0.00032068 0.00038497 -0.00000012 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.011 0.22661766 0.00054747 -0.00063160 -0.00000035 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.011 0.24745888 0.00018924 -0.00024043 -0.00000005 VJAIM 1 Mu1.0003 Se1.025 In1.014 In1.011 0.26162483 0.00004420 -0.00005293 0.00000000 VJAIM 1 Mu1.0004 Se1.025 In1.014 In1.011 0.29768404 -0.00252454 0.00318271 -0.00000803 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.011 0.23180592 0.00007726 -0.00008415 -0.00000001 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.011 0.25264714 -0.00052384 0.00065057 -0.00000034 VJAIM 1 Mu1.0003 Se1.026 In1.014 In1.011 0.26681309 -0.00005256 0.00007297 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.011 0.27358900 -0.00016436 0.00020813 -0.00000003 VJAIM 1 Mu1.0002 Se1.027 In1.014 In1.011 0.29443022 -0.00070330 0.00091153 -0.00000064 VJAIM 1 Mu1.0001 Se1.028 In1.014 In1.011 0.28759072 0.00012244 -0.00016344 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.014 In1.011 0.29229749 -0.00057179 0.00075355 -0.00000043 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.14939122 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VJAIM 1 Mu1.0001 Se2.024 In2.007 In1.017 0.24157669 -0.00065700 0.00077522 -0.00000051 VJAIM 1 Mu1.0002 Se2.024 In2.007 In1.017 0.26241791 0.00013798 -0.00018662 -0.00000003 VJAIM 1 Mu1.0003 Se2.024 In2.007 In1.017 0.27658386 0.00000813 -0.00000593 0.00000000 VJAIM 1 Mu1.0001 Se2.025 In2.007 In1.017 0.25667007 0.00082686 -0.00102453 -0.00000085 VJAIM 1 Mu1.0002 Se2.025 In2.007 In1.017 0.27751129 -0.00023190 0.00035892 -0.00000008 VJAIM 1 Mu1.0003 Se2.025 In2.007 In1.017 0.29167724 -0.00003203 0.00003410 0.00000000 VJAIM 1 Mu1.0001 Se2.026 In2.007 In1.017 0.26580082 -0.00006576 0.00008017 -0.00000001 VJAIM 1 Mu1.0002 Se2.026 In2.007 In1.017 0.28664204 0.00006071 -0.00006619 0.00000000 VJAIM 1 Mu1.0001 Se2.027 In2.007 In1.017 0.28693277 -0.00097138 0.00129612 -0.00000126 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.009 0.20956716 -0.00037027 0.00041110 -0.00000015 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.009 0.23040838 0.00000092 -0.00000357 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.009 0.24457433 0.00000387 -0.00000498 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.009 0.28063354 -0.00063346 0.00074392 -0.00000047 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.009 0.26625702 0.00058997 -0.00074195 -0.00000044 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.009 0.28709824 -0.00005410 0.00007018 0.00000000 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.009 0.29351328 -0.00083401 0.00104955 -0.00000088 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.010 0.17536873 -0.00016528 0.00017584 -0.00000003 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.010 0.19620995 -0.00000691 0.00000178 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.010 0.21037590 0.00000542 -0.00000631 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.010 0.24643511 -0.00021548 0.00024001 -0.00000005 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.010 0.23205859 0.00008952 -0.00010278 -0.00000001 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.010 0.25289982 -0.00001480 0.00001863 0.00000000 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.010 0.26706577 -0.00001017 0.00001161 0.00000000 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.010 0.25931485 -0.00046580 0.00057219 -0.00000027 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.010 0.28015608 0.00004012 -0.00004899 0.00000000 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.010 0.29432203 -0.00000994 0.00001147 0.00000000 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.010 0.29016772 -0.00025506 0.00032812 -0.00000008 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.011 0.15661496 -0.00041366 0.00037747 -0.00000016 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.011 0.17745618 -0.00045830 0.00044709 -0.00000020 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.011 0.19162213 -0.00006364 0.00006754 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.011 0.22768134 0.00039062 -0.00043364 -0.00000017 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.011 0.21330482 0.00066260 -0.00074667 -0.00000049 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.011 0.23414604 0.00071581 -0.00083297 -0.00000060 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.011 0.24831199 0.00009629 -0.00011942 -0.00000001 VJAIM 1 Mu1.0004 Se2.015 In2.008 In1.011 0.28437120 -0.00072411 0.00089316 -0.00000065 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.011 0.24056108 -0.00039661 0.00045709 -0.00000018 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.011 0.26140230 0.00059903 -0.00073499 -0.00000044 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.011 0.27556825 0.00006473 -0.00008673 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.011 0.27141394 -0.00044200 0.00053501 -0.00000024 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.011 0.29225517 -0.00019544 0.00025065 -0.00000005 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.011 0.28767045 -0.00085725 0.00106576 -0.00000091 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.011 0.28828184 0.00070262 -0.00087494 -0.00000061 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.11604503 -0.00030966 0.00023742 -0.00000007 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.012 0.13688625 -0.00021772 0.00018679 -0.00000004 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.012 0.15105220 -0.00001999 0.00001828 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.012 0.18711140 0.00025563 -0.00024574 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In1.012 0.24710052 -0.00017983 0.00019133 -0.00000003 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.012 0.26794174 0.00013732 -0.00016938 -0.00000002 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.012 0.28210769 0.00000600 -0.00000774 0.00000000 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.012 0.24771191 -0.00009598 0.00011421 -0.00000001 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.012 0.26855313 -0.00011188 0.00013841 -0.00000002 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.012 0.28271908 -0.00000757 0.00000991 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.012 0.29718640 -0.00022843 0.00033190 -0.00000008 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.06694155 -0.00084185 0.00035712 -0.00000030 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.013 0.08778277 0.00006725 -0.00003595 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.013 0.10194872 -0.00000453 0.00000261 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.013 0.13800793 0.00153684 -0.00121087 -0.00000186 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.12363141 -0.00059574 0.00046696 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In1.013 0.19799704 0.00025543 -0.00026986 -0.00000007 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.013 0.21883827 0.00027173 -0.00035283 -0.00000010 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.013 0.23300422 0.00002010 -0.00002406 0.00000000 VJAIM 1 Mu1.0004 Se2.018 In2.008 In1.013 0.26906342 -0.00106427 0.00128032 -0.00000136 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.013 0.19860843 -0.00019326 0.00020160 -0.00000004 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.013 0.21944965 0.00040602 -0.00050370 -0.00000020 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.013 0.23361560 0.00002555 -0.00003229 0.00000000 VJAIM 1 Mu1.0004 Se2.019 In2.008 In1.013 0.26967481 0.00133847 -0.00161199 -0.00000216 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.013 0.24808293 -0.00052307 0.00059565 -0.00000031 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.013 0.26892415 0.00012409 -0.00014331 -0.00000002 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.013 0.28309010 0.00000543 -0.00000870 0.00000000 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.013 0.25469561 0.00022269 -0.00028543 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In1.014 0.15918149 0.00109614 -0.00097638 -0.00000107 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.014 0.11537137 0.00029773 -0.00020822 -0.00000006 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.014 0.13621259 0.00066214 -0.00055449 -0.00000037 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.014 0.15037854 0.00000297 -0.00001323 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.008 In1.014 0.18643775 0.00082092 -0.00082359 -0.00000068 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.014 0.14622423 -0.00078531 0.00067868 -0.00000053 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.014 0.16706546 -0.00019102 0.00017662 -0.00000003 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.014 0.18123141 -0.00000025 0.00000358 0.00000000 VJAIM 1 Mu1.0004 Se2.017 In2.008 In1.014 0.21729061 -0.00018843 0.00019085 -0.00000004 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.014 0.16248074 0.00014107 -0.00012786 -0.00000002 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.014 0.18332196 0.00043240 -0.00043929 -0.00000019 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.014 0.19748791 -0.00000439 -0.00000381 0.00000000 VJAIM 1 Mu1.0004 Se2.018 In2.008 In1.014 0.23354712 -0.00028265 0.00032771 -0.00000009 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.014 0.16309213 -0.00036598 0.00035925 -0.00000013 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.014 0.18393335 -0.00049036 0.00049902 -0.00000024 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.014 0.19809930 -0.00000388 0.00001420 0.00000000 VJAIM 1 Mu1.0004 Se2.019 In2.008 In1.014 0.23415851 -0.00142334 0.00160135 -0.00000228 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.014 0.21256663 -0.00106987 0.00117274 -0.00000125 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.014 0.23340785 -0.00137798 0.00161379 -0.00000222 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.014 0.24757380 0.00000365 0.00002675 0.00000000 VJAIM 1 Mu1.0004 Se2.020 In2.008 In1.014 0.28363300 -0.00163365 0.00198371 -0.00000324 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.014 0.21917931 0.00008890 -0.00009994 -0.00000001 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.014 0.24002053 0.00009964 -0.00011550 -0.00000001 VJAIM 1 Mu1.0003 Se2.021 In2.008 In1.014 0.25418648 0.00000212 -0.00000919 0.00000000 VJAIM 1 Mu1.0004 Se2.021 In2.008 In1.014 0.29024569 -0.00028159 0.00034509 -0.00000010 VJAIM 1 Mu1.0001 Se2.022 In2.008 In1.014 0.25682718 0.00086676 -0.00108826 -0.00000094 VJAIM 1 Mu1.0002 Se2.022 In2.008 In1.014 0.27766841 -0.00033726 0.00042847 -0.00000014 VJAIM 1 Mu1.0003 Se2.022 In2.008 In1.014 0.29183436 0.00001372 -0.00001143 0.00000000 VJAIM 1 Mu1.0001 Se2.023 In2.008 In1.014 0.26033282 -0.00068381 0.00083486 -0.00000057 VJAIM 1 Mu1.0002 Se2.023 In2.008 In1.014 0.28117404 0.00053281 -0.00066968 -0.00000036 VJAIM 1 Mu1.0003 Se2.023 In2.008 In1.014 0.29533999 -0.00000706 -0.00000324 0.00000000 VJAIM 1 Mu1.0001 Se2.024 In2.008 In1.014 0.29045120 0.00028491 -0.00036818 -0.00000010 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.015 0.01666598 -0.00057936 0.00006422 -0.00000004 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.015 0.03750721 -0.00032579 0.00007932 -0.00000003 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.015 0.05167316 0.00000890 -0.00000214 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.015 0.08773236 -0.00056939 0.00030086 -0.00000017 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.015 0.07335584 -0.00022438 0.00010985 -0.00000002 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.015 0.09419707 0.00062874 -0.00037639 -0.00000024 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.015 0.10836302 -0.00002105 0.00001198 0.00000000 VJAIM 1 Mu1.0004 Se2.015 In2.008 In1.015 0.14442222 0.00116649 -0.00096525 -0.00000113 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.015 0.10061211 0.00028562 -0.00017713 -0.00000005 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.015 0.12145333 0.00047847 -0.00036294 -0.00000017 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.015 0.13561928 -0.00001115 0.00000665 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.008 In1.015 0.17167849 0.00081342 -0.00077176 -0.00000063 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.015 0.13146497 -0.00060261 0.00048272 -0.00000029 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.015 0.15230619 -0.00010959 0.00009349 -0.00000001 VJAIM 1 Mu1.0003 Se2.017 In2.008 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Se1.034 In2.008 In1.016 0.08725040 0.00015517 -0.00008324 -0.00000001 VJAIM 2 Mu2.0002 Se1.034 In2.008 In1.016 0.15610565 0.00043014 -0.00038424 -0.00000017 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.016 0.09107412 0.00022922 -0.00013427 -0.00000003 VJAIM 2 Mu2.0002 Se1.035 In2.008 In1.016 0.15992937 0.00003799 -0.00003292 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.016 0.11760547 -0.00002345 0.00001617 0.00000000 VJAIM 2 Mu2.0002 Se1.036 In2.008 In1.016 0.18646072 0.00007263 -0.00007190 -0.00000001 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.016 0.14315801 -0.00072138 0.00060860 -0.00000044 VJAIM 2 Mu2.0002 Se1.037 In2.008 In1.016 0.21201326 -0.00027864 0.00030653 -0.00000009 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.016 0.15064931 -0.00024400 0.00021433 -0.00000005 VJAIM 2 Mu2.0002 Se1.038 In2.008 In1.016 0.21950456 0.00106352 -0.00119558 -0.00000127 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.016 0.17030155 0.00009161 -0.00008898 -0.00000001 VJAIM 2 Mu2.0002 Se1.039 In2.008 In1.016 0.23915680 0.00016743 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In2.006 0.08695489 0.00121282 -0.00066396 -0.00000081 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.15581014 0.00084252 -0.00074894 -0.00000063 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.14364475 -0.00008255 0.00009719 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.21250000 -0.00079300 0.00091003 -0.00000072 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.17090101 -0.00006225 0.00005143 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In2.007 In2.006 0.23975626 -0.00107410 0.00133611 -0.00000144 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.20175388 0.00114460 -0.00128280 -0.00000147 VJAIM 2 Mu2.0002 Se2.017 In2.007 In2.006 0.27060913 0.00091500 -0.00114910 -0.00000105 VJAIM 2 Mu2.0001 Se2.018 In2.007 In2.006 0.21801038 -0.00054046 0.00060289 -0.00000033 VJAIM 2 Mu2.0002 Se2.018 In2.007 In2.006 0.28686563 -0.00071257 0.00087602 -0.00000062 VJAIM 2 Mu2.0001 Se2.019 In2.007 In2.006 0.21862177 0.00047250 -0.00052570 -0.00000025 VJAIM 2 Mu2.0002 Se2.019 In2.007 In2.006 0.28747702 -0.00043178 0.00053997 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In2.008 In2.005 0.19527297 -0.00026010 0.00026115 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.18310758 -0.00007229 0.00009504 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.25196283 0.00024859 -0.00028198 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.21036384 0.00025372 -0.00027018 -0.00000007 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.005 0.27921909 -0.00004766 0.00006007 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.005 0.24121671 0.00016164 -0.00020697 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.005 0.25747321 -0.00008721 0.00010612 -0.00000001 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.005 0.25808460 -0.00019536 0.00021474 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.03015990 -0.00073516 0.00014604 -0.00000011 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.09901514 -0.00062871 0.00037095 -0.00000023 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.08684976 0.00008038 -0.00003494 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.15570501 0.00107908 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Se2.021 In2.008 In2.006 0.28676920 0.00049654 -0.00060654 -0.00000030 VJAIM 2 Mu2.0001 Se2.022 In2.008 In2.006 0.25556183 -0.00027267 0.00034940 -0.00000010 VJAIM 2 Mu2.0001 Se2.023 In2.008 In2.006 0.25906747 -0.00092330 0.00114925 -0.00000106 VJAIM 2 Mu2.0001 Se2.024 In2.008 In2.006 0.28918584 0.00026484 -0.00034796 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.01608879 0.00067878 -0.00007285 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.08494404 0.00093199 -0.00048185 -0.00000045 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.07277866 0.00018562 -0.00009002 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.14163391 -0.00152486 0.00124700 -0.00000190 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.10003492 -0.00035492 0.00022071 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.16889017 -0.00109901 0.00103531 -0.00000114 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.13088778 0.00068002 -0.00054591 -0.00000037 VJAIM 2 Mu2.0002 Se2.017 In2.008 In2.007 0.19974303 0.00041954 -0.00043007 -0.00000018 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.14714429 -0.00050647 0.00045019 -0.00000023 VJAIM 2 Mu2.0002 Se2.018 In2.008 In2.007 0.21599953 -0.00155676 0.00168088 -0.00000262 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.14775567 0.00016756 -0.00014336 -0.00000002 VJAIM 2 Mu2.0002 Se2.019 In2.008 In2.007 0.21661092 -0.00014466 0.00016911 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.19723017 0.00081451 -0.00086632 -0.00000071 VJAIM 2 Mu2.0002 Se2.020 In2.008 In2.007 0.26608542 0.00234600 -0.00279814 -0.00000656 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.20384285 -0.00052422 0.00058345 -0.00000031 VJAIM 2 Mu2.0002 Se2.021 In2.008 In2.007 0.27269810 -0.00066168 0.00080207 -0.00000053 VJAIM 2 Mu2.0001 Se2.022 In2.008 In2.007 0.24149073 -0.00021881 0.00023415 -0.00000005 VJAIM 2 Mu2.0001 Se2.023 In2.008 In2.007 0.24499636 0.00101178 -0.00121731 -0.00000123 VJAIM 2 Mu2.0001 Se2.024 In2.008 In2.007 0.27511474 -0.00028308 0.00036198 -0.00000010 VJAIM 2 Mu2.0001 Se2.025 In2.008 In2.007 0.29020812 0.00028302 -0.00035588 -0.00000010 VJAIM 2 Mu2.0001 Se2.026 In2.008 In2.007 0.29933887 0.00026775 -0.00035957 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.13742004 0.00005032 -0.00005412 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.004 0.20627529 0.00067612 -0.00073785 -0.00000050 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.19410990 -0.00017497 0.00017107 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.004 0.26296515 -0.00002908 0.00001430 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.004 0.22136616 0.00013772 -0.00014099 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.004 0.29022141 0.00050279 -0.00068202 -0.00000034 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.004 0.25221902 -0.00004669 0.00006865 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.004 0.26847553 0.00022633 -0.00028872 -0.00000007 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.004 0.26908692 -0.00029329 0.00037459 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.10930303 0.00062272 -0.00042056 -0.00000026 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.17815828 0.00075061 -0.00071649 -0.00000054 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.16599289 0.00015476 -0.00014970 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.23484814 -0.00070847 0.00079811 -0.00000057 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.19324915 -0.00017523 0.00021055 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.005 0.26210440 -0.00043131 0.00044438 -0.00000019 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.22410202 0.00016433 -0.00014741 -0.00000002 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.005 0.29295727 0.00009239 -0.00007900 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.005 0.24035852 -0.00036877 0.00045329 -0.00000017 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.005 0.24096991 0.00024670 -0.00028984 -0.00000007 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.005 0.29044441 0.00058472 -0.00073541 -0.00000043 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.005 0.29705709 -0.00110467 0.00139459 -0.00000154 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.01304520 0.00069942 -0.00005977 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.08190045 0.00061824 -0.00030100 -0.00000019 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.06973507 0.00002389 0.00000203 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.13859032 -0.00075280 0.00061676 -0.00000046 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.09699133 -0.00008351 0.00003991 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.16584658 -0.00038587 0.00041415 -0.00000016 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.12784419 0.00079350 -0.00063615 -0.00000050 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.006 0.19669944 0.00054124 -0.00055194 -0.00000030 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.14410070 -0.00025534 0.00021784 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.006 0.21295595 -0.00050930 0.00055540 -0.00000028 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.14471208 0.00021472 -0.00017718 -0.00000004 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.006 0.21356733 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Mu2.0001 Se2.015 In2.009 In2.007 0.05566397 0.00023797 -0.00008874 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.12451922 0.00068040 -0.00050051 -0.00000034 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.08292023 -0.00012232 0.00006450 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.15177548 -0.00000388 -0.00002149 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.11377309 -0.00021663 0.00015070 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.18262834 -0.00024057 0.00021560 -0.00000005 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.13002959 0.00025005 -0.00020494 -0.00000005 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.007 0.19888484 0.00030516 -0.00032805 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.13064098 -0.00021486 0.00017572 -0.00000004 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.007 0.19949623 -0.00009858 0.00011420 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.18011548 -0.00046166 0.00045987 -0.00000021 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.007 0.24897073 -0.00061860 0.00070195 -0.00000043 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.18672816 0.00017288 -0.00017590 -0.00000003 VJAIM 2 Mu2.0002 Se2.021 In2.009 In2.007 0.25558341 0.00071953 -0.00087536 -0.00000063 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.22437604 -0.00001573 0.00002209 0.00000000 VJAIM 2 Mu2.0002 Se2.022 In2.009 In2.007 0.29323129 -0.00064193 0.00080098 -0.00000051 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.007 0.22788167 0.00013095 -0.00016832 -0.00000002 VJAIM 2 Mu2.0002 Se2.023 In2.009 In2.007 0.29673692 -0.00001461 0.00000473 0.00000000 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.007 0.25800005 0.00037616 -0.00045709 -0.00000017 VJAIM 2 Mu2.0001 Se2.025 In2.009 In2.007 0.27309343 -0.00029065 0.00036332 -0.00000011 VJAIM 2 Mu2.0001 Se2.026 In2.009 In2.007 0.28222418 -0.00006668 0.00009218 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 -0.05782089 -0.00013332 -0.00005183 0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.01103436 -0.00032016 0.00002232 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 -0.00113103 -0.00017045 -0.00000127 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.06772422 0.00051654 -0.00022000 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.02612523 0.00015147 -0.00002643 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.09498048 0.00036669 -0.00021590 -0.00000008 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.05697810 -0.00012234 0.00004870 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.12583335 -0.00014503 0.00010612 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.07323460 0.00024776 -0.00011845 -0.00000003 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.14208985 0.00053940 -0.00043774 -0.00000024 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.07384599 -0.00008053 0.00003887 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.14270124 0.00005392 -0.00004694 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.12332049 -0.00023507 0.00018463 -0.00000004 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.19217574 -0.00079749 0.00080133 -0.00000064 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.12993317 -0.00023956 0.00018654 -0.00000004 VJAIM 2 Mu2.0002 Se2.021 In2.009 In2.008 0.19878842 0.00022192 -0.00023396 -0.00000005 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.16758104 0.00039062 -0.00036599 -0.00000014 VJAIM 2 Mu2.0002 Se2.022 In2.009 In2.008 0.23643629 -0.00088380 0.00100192 -0.00000089 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.17108668 -0.00022328 0.00021987 -0.00000005 VJAIM 2 Mu2.0002 Se2.023 In2.009 In2.008 0.23994193 -0.00002941 0.00003886 0.00000000 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.008 0.20120506 0.00053190 -0.00057651 -0.00000031 VJAIM 2 Mu2.0002 Se2.024 In2.009 In2.008 0.27006031 -0.00000609 -0.00000117 0.00000000 VJAIM 2 Mu2.0001 Se2.025 In2.009 In2.008 0.21629844 0.00003123 -0.00003986 0.00000000 VJAIM 2 Mu2.0002 Se2.025 In2.009 In2.008 0.28515369 0.00048383 -0.00059140 -0.00000029 VJAIM 2 Mu2.0001 Se2.026 In2.009 In2.008 0.22542919 -0.00019543 0.00022769 -0.00000004 VJAIM 2 Mu2.0002 Se2.026 In2.009 In2.008 0.29428444 -0.00042328 0.00052027 -0.00000022 VJAIM 2 Mu2.0001 Se2.027 In2.009 In2.008 0.24656114 0.00018978 -0.00023059 -0.00000004 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9969 1.9913 1.9908 1.9905 1.9895 1.9890 1.9888 1.9879 1.9872 1 FE1 1s 0.0423 0.4109 0.0038 -0.0038 0.0798 0.0830 -0.0044 -0.0135 -0.0104 -0.0003 2 FE1 1s 0.0746 0.7213 -0.0006 -0.0056 0.1514 0.1483 -0.0080 -0.0233 -0.0195 -0.0021 3 FE1 1s 0.0464 0.4840 0.0225 -0.0020 0.1447 0.1155 -0.0090 0.0041 -0.0072 0.0074 4 FE1 1s 0.0147 0.0203 0.0444 -0.0020 -0.1441 0.0425 0.0068 -0.1206 -0.0512 -0.0196 5 FE1 1s 0.0244 -0.0263 -0.0097 -0.0280 0.1776 -0.0747 -0.0135 0.0101 0.0862 0.0682 6 FE1 1s 0.0089 -0.0118 0.0197 -0.0159 0.0465 0.0060 0.0074 -0.0326 0.0213 0.0269 7 FE1 2px 0.0000 -0.0002 0.0039 -0.0645 0.0046 -0.0098 0.0164 0.0072 0.0026 -0.0854 8 FE1 2px 0.0000 -0.0012 0.0259 -0.4227 0.0300 -0.0643 0.1080 0.0474 0.0172 -0.5681 9 FE1 2px 0.0000 -0.0008 0.0151 -0.2210 0.0179 -0.0379 0.0567 0.0300 -0.0162 -0.3167 10 FE1 2px -0.0005 0.0008 0.0005 -0.0257 0.0039 -0.0070 -0.0200 0.0002 -0.0005 0.0070 11 FE1 2px -0.0009 0.0020 -0.0055 -0.1308 0.0008 0.0126 0.0481 -0.0171 0.1710 0.1304 12 FE1 2pz -0.0007 0.0008 -0.0947 -0.0052 -0.0181 0.0035 -0.0015 0.0084 0.0000 0.0040 13 FE1 2pz -0.0043 0.0052 -0.6241 -0.0341 -0.1204 0.0235 -0.0097 0.0555 0.0001 0.0271 14 FE1 2pz -0.0023 -0.0033 -0.3348 -0.0165 -0.0392 0.0236 -0.0060 0.0290 -0.0014 0.0183 15 FE1 2pz -0.0179 0.0394 -0.1010 -0.0134 -0.0827 -0.0775 -0.0054 0.1048 0.0438 -0.0066 16 FE1 2pz -0.0127 0.0423 -0.0741 0.0233 -0.1643 -0.0426 -0.0053 0.0384 -0.0406 -0.0603 17 FE1 3d0 0.0019 -0.0765 0.0954 -0.1089 -0.4331 0.4871 0.0118 -0.4157 -0.1325 -0.0271 18 FE1 3d0 0.0031 -0.0284 0.0446 -0.0466 -0.1710 0.2040 0.0051 -0.1746 -0.0519 -0.0070 19 FE1 3d0 0.0098 -0.0153 0.0279 0.0437 -0.0178 0.0407 -0.0011 -0.0745 -0.0870 -0.0478 20 FE1 3d1+ -0.0001 0.0055 -0.0080 0.0051 0.0301 -0.0293 0.0077 0.0249 0.0519 0.0145 21 FE1 3d1+ 0.0000 0.0023 -0.0039 -0.0127 0.0129 -0.0107 0.0102 0.0082 0.0465 0.0227 22 FE1 3d1+ -0.0003 -0.0045 0.0069 -0.1327 0.0193 0.0277 0.0550 -0.0147 0.1690 0.1397 23 FE1 3d2+ 0.0001 0.0004 -0.0002 0.0026 0.0018 -0.0073 -0.0032 0.0069 -0.0369 -0.0052 24 FE1 3d2+ -0.0002 0.0000 0.0000 0.0149 -0.0010 -0.0039 -0.0073 0.0041 -0.0371 -0.0177 25 FE1 3d2+ 0.0007 -0.0034 0.0087 0.0447 0.0173 -0.0022 0.0061 0.0163 -0.0703 -0.0417 26 FE1 4f0 0.0000 0.0003 -0.0022 0.0000 -0.0001 -0.0018 0.0001 0.0010 0.0011 0.0011 27 FE1 4f1+ 0.0000 -0.0001 0.0005 0.0026 0.0001 0.0004 -0.0008 -0.0003 -0.0004 0.0029 28 FE1 4f2+ 0.0000 0.0001 -0.0002 0.0015 -0.0004 0.0001 0.0000 -0.0002 0.0007 -0.0009 29 FE1 4f3+ 0.0000 0.0003 0.0013 0.0001 -0.0007 -0.0010 0.0001 0.0000 0.0002 0.0003 30 FE2 1s 0.4220 -0.0471 -0.0131 -0.0006 0.0141 0.0318 -0.0081 0.0477 0.0028 -0.0042 31 FE2 1s 0.7521 -0.0839 -0.0258 -0.0010 0.0287 0.0585 -0.0156 0.0926 0.0063 -0.0082 32 FE2 1s 0.4760 -0.0548 -0.0150 -0.0014 0.0160 0.0588 -0.0126 0.0750 0.0018 -0.0070 33 FE2 1s 0.0363 0.0124 -0.0006 -0.0269 -0.0579 -0.0802 0.0044 -0.0257 0.0473 0.0303 34 FE2 1s -0.0356 0.0254 -0.0138 0.0416 -0.1716 0.0551 0.0121 0.0230 -0.0940 -0.0818 35 FE2 1s -0.0028 0.0133 -0.0247 0.0116 -0.0484 -0.0170 -0.0027 0.0156 -0.0170 -0.0227 36 FE2 2px 0.0000 0.0000 0.0003 -0.0095 0.0008 -0.0067 -0.0965 -0.0138 0.0172 -0.0121 37 FE2 2px 0.0001 -0.0002 0.0018 -0.0625 0.0055 -0.0445 -0.6396 -0.0917 0.1146 -0.0805 38 FE2 2px 0.0000 0.0000 0.0009 -0.0311 0.0029 -0.0231 -0.3218 -0.0450 0.0512 -0.0408 39 FE2 2px -0.0001 -0.0002 0.0002 -0.0406 0.0033 -0.0013 -0.0426 -0.0075 0.0384 0.0349 40 FE2 2px 0.0015 -0.0004 0.0006 0.0204 -0.0007 -0.0082 -0.0787 -0.0107 -0.0141 -0.0338 41 FE2 2pz -0.0011 0.0005 0.0128 -0.0025 -0.0322 0.0363 -0.0132 0.0830 0.0073 0.0024 42 FE2 2pz -0.0068 0.0035 0.0838 -0.0163 -0.2120 0.2397 -0.0872 0.5510 0.0491 0.0159 43 FE2 2pz -0.0007 0.0012 0.0461 -0.0098 -0.1121 0.1192 -0.0427 0.2669 0.0246 0.0100 44 FE2 2pz -0.0297 0.0147 0.0010 -0.0150 -0.0915 0.0391 -0.0090 0.1057 0.0183 -0.0042 45 FE2 2pz -0.0253 0.0111 -0.0065 0.0098 -0.0622 0.0401 -0.0078 0.0621 -0.0225 -0.0280 46 FE2 3d0 0.0007 -0.0085 0.0209 -0.0133 -0.0522 0.0591 0.0024 -0.0566 -0.0159 -0.0012 47 FE2 3d0 0.0009 -0.0013 0.0094 -0.0053 -0.0313 0.0191 0.0015 -0.0236 -0.0068 -0.0024 48 FE2 3d0 -0.0114 0.0085 -0.0181 -0.0235 -0.0452 0.0051 -0.0008 0.0033 0.0262 0.0116 49 FE2 3d1+ 0.0000 0.0002 -0.0002 -0.0023 0.0011 -0.0009 0.0242 0.0061 -0.0155 0.0065 50 FE2 3d1+ 0.0002 0.0001 -0.0002 -0.0041 0.0005 0.0002 0.0288 0.0051 -0.0140 0.0082 51 FE2 3d1+ -0.0005 -0.0018 0.0029 -0.0408 0.0086 0.0138 0.0820 0.0092 0.0392 0.0553 52 FE2 3d2+ -0.0001 -0.0001 0.0002 -0.0001 0.0000 0.0017 0.0159 0.0021 -0.0041 0.0070 53 FE2 3d2+ -0.0001 -0.0002 0.0003 -0.0026 0.0007 0.0022 0.0193 0.0027 -0.0026 0.0087 54 FE2 3d2+ 0.0016 0.0027 -0.0051 0.0611 -0.0128 -0.0146 -0.0108 0.0029 -0.0817 -0.0594 55 FE2 4f0 0.0001 -0.0001 0.0004 -0.0001 -0.0005 0.0008 0.0004 -0.0011 -0.0004 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0004 0.0001 -0.0002 -0.0005 -0.0001 -0.0002 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0003 0.0001 -0.0002 -0.0007 -0.0003 -0.0001 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0005 0.0001 0.0000 59 H1 1s -0.0002 -0.0005 0.0078 -0.0281 -0.0327 -0.0396 -0.0057 0.0028 -0.0707 0.0501 60 H1 1s 0.0016 -0.0028 -0.0046 -0.0388 -0.0024 -0.0010 -0.0071 -0.0216 0.0449 0.0444 61 H23 1s -0.0005 0.0006 0.0098 0.0279 -0.0719 -0.0549 0.0140 -0.0159 0.0835 -0.0333 62 H23 1s 0.0038 -0.0032 -0.0116 0.0486 -0.0088 -0.0211 0.0123 -0.0088 -0.0609 -0.0529 63 O1 1s -0.0108 -0.0252 -0.0798 0.1749 0.1160 0.1963 0.0371 -0.0531 0.2367 -0.1772 64 O1 1s 0.0118 0.0269 0.0983 -0.2290 -0.1091 -0.2345 -0.0546 0.0752 -0.2412 0.2409 65 O1 2px -0.0057 -0.0126 -0.0247 0.0240 -0.0005 -0.0019 0.0038 -0.0109 -0.0315 0.0272 66 O1 2px -0.0055 -0.0121 -0.0165 0.0378 -0.0065 0.0147 0.0102 -0.0204 -0.0412 -0.0048 67 O1 2px -0.0017 0.0004 0.0078 0.0552 -0.0319 0.0064 0.0098 0.0033 -0.0990 -0.0481 68 O1 2pz -0.0067 0.0098 0.0069 -0.0423 -0.0099 -0.0234 0.0375 -0.0085 -0.0153 0.0100 69 O1 2pz -0.0073 0.0016 0.0196 -0.0256 -0.0007 0.0060 0.0437 -0.0076 -0.0262 0.0049 70 O1 2pz 0.0088 -0.0119 0.0295 0.0846 -0.0013 0.0107 -0.0495 -0.0554 -0.1304 -0.0935 71 O1 3d0 0.0002 0.0000 -0.0014 0.0021 0.0032 0.0012 -0.0007 0.0004 0.0038 -0.0032 72 O1 3d1+ 0.0002 -0.0011 -0.0001 0.0019 -0.0016 0.0032 -0.0017 -0.0023 -0.0002 -0.0017 73 O1 3d2+ 0.0003 0.0008 0.0035 -0.0070 -0.0059 -0.0061 -0.0013 0.0010 -0.0096 0.0081 74 O23 1s -0.0212 -0.0498 -0.1398 -0.1926 0.3017 0.2367 -0.0630 0.0078 -0.3065 0.1044 75 O23 1s 0.0243 0.0516 0.1773 0.2586 -0.3052 -0.2830 0.0796 0.0256 0.3367 -0.1394 76 O23 2px 0.0057 0.0121 0.0256 -0.0365 0.0019 0.0011 -0.0135 0.0121 -0.0085 0.0189 77 O23 2px 0.0054 0.0112 0.0188 0.0102 0.0025 -0.0156 -0.0173 0.0263 -0.0432 -0.0242 78 O23 2px 0.0033 0.0017 -0.0094 0.1602 0.0139 -0.0330 0.0154 0.0461 -0.2281 -0.1467 79 O23 2py 0.0096 0.0195 0.0434 0.0484 -0.0166 0.0232 0.0065 0.0118 -0.0297 0.0184 80 O23 2py 0.0091 0.0195 0.0269 0.0350 -0.0154 -0.0008 0.0163 0.0270 0.0052 0.0213 81 O23 2py 0.0004 -0.0016 -0.0111 -0.0267 0.0436 -0.0074 0.0062 0.0150 0.0394 0.0392 82 O23 2pz -0.0132 0.0192 0.0093 0.0403 -0.0380 -0.0295 -0.0254 -0.0479 0.0171 -0.0078 83 O23 2pz -0.0152 0.0016 0.0384 0.0176 -0.0131 0.0289 -0.0399 -0.0518 0.0182 0.0050 84 O23 2pz 0.0154 -0.0350 0.0793 -0.0560 0.0501 0.0839 0.0809 -0.1230 0.0420 0.0790 85 O23 3d2- 0.0005 0.0015 0.0056 0.0051 -0.0115 -0.0065 0.0020 -0.0012 0.0105 -0.0046 86 O23 3d1- -0.0004 0.0019 -0.0001 0.0023 0.0025 -0.0050 -0.0018 0.0028 0.0031 0.0005 87 O23 3d0 0.0005 -0.0002 -0.0022 -0.0017 0.0066 0.0020 0.0003 0.0017 -0.0037 0.0029 88 O23 3d1+ -0.0002 0.0011 0.0003 0.0024 0.0014 -0.0032 0.0000 0.0022 -0.0002 -0.0017 89 O23 3d2+ -0.0003 -0.0009 -0.0029 -0.0044 0.0067 0.0036 -0.0015 0.0008 -0.0070 0.0013 90 N12 1s 0.0022 0.0157 -0.0323 -0.0414 -0.0512 -0.0257 0.0129 -0.0094 0.0508 0.0289 91 N12 2px -0.0046 -0.0321 0.0737 0.0997 0.1210 0.0542 -0.0302 0.0267 -0.1249 -0.0725 92 N12 2px -0.0043 -0.0321 0.0723 0.1667 0.0996 0.0545 -0.0445 0.0220 -0.1974 -0.1382 93 N12 2py -0.0080 -0.0560 0.1282 0.1792 0.2084 0.0956 -0.0544 0.0451 -0.2190 -0.1307 94 N12 2py -0.0067 -0.0551 0.1242 0.1839 0.1802 0.0991 -0.0554 0.0315 -0.2416 -0.1442 95 N12 2pz -0.0064 -0.0469 0.1047 0.1437 0.1590 0.0885 -0.0438 0.0274 -0.1816 -0.1074 96 N12 2pz -0.0086 -0.0554 0.1317 0.1612 0.2072 0.0912 -0.0524 0.0450 -0.1952 -0.1131 97 N3 1s 0.0012 0.0080 -0.0156 0.0420 -0.0284 -0.0208 -0.0096 0.0048 -0.0548 -0.0460 98 N3 2px 0.0029 0.0184 -0.0402 0.1095 -0.0800 -0.0483 -0.0250 0.0070 -0.1482 -0.1238 99 N3 2px 0.0017 0.0121 -0.0279 0.1358 -0.0469 -0.0471 -0.0341 0.0227 -0.1742 -0.1441 100 N3 2pz -0.0056 -0.0369 0.0786 -0.2253 0.1425 0.1059 0.0512 -0.0260 0.2976 0.2504 101 N3 2pz -0.0077 -0.0467 0.1003 -0.2845 0.1837 0.1275 0.0675 -0.0267 0.3781 0.3174 102 N45 1s 0.0132 -0.0014 -0.0010 -0.0017 0.0077 -0.0248 -0.0209 -0.0428 0.0065 0.0008 103 N45 2px -0.0286 0.0031 0.0021 0.0046 -0.0199 0.0596 0.0497 0.1021 -0.0158 -0.0025 104 N45 2px -0.0257 0.0029 0.0005 -0.0157 -0.0164 0.0578 0.1184 0.0919 0.0049 0.0290 105 N45 2py -0.0496 0.0054 0.0037 0.0089 -0.0345 0.1031 0.0927 0.1777 -0.0305 -0.0049 106 N45 2py -0.0399 0.0076 -0.0047 0.0221 -0.0397 0.0717 0.0694 0.1348 -0.0452 -0.0199 107 N45 2pz 0.0401 -0.0040 -0.0037 -0.0070 0.0290 -0.0852 -0.0771 -0.1408 0.0256 0.0037 108 N45 2pz 0.0442 -0.0039 -0.0086 -0.0030 0.0165 -0.0899 -0.0766 -0.1783 0.0153 -0.0035 109 N6 1s 0.0065 -0.0007 -0.0006 0.0033 0.0037 -0.0098 0.0316 -0.0144 -0.0089 0.0041 110 N6 2px 0.0279 -0.0029 -0.0027 0.0186 0.0182 -0.0465 0.1547 -0.0678 -0.0464 0.0177 111 N6 2px 0.0231 -0.0035 0.0006 0.0279 0.0178 -0.0334 0.1659 -0.0447 -0.0587 0.0109 112 N6 2pz 0.0194 -0.0018 -0.0023 0.0138 0.0131 -0.0331 0.1107 -0.0451 -0.0332 0.0123 113 N6 2pz 0.0211 -0.0021 -0.0040 -0.0009 0.0103 -0.0322 0.1206 -0.0609 -0.0184 0.0268 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9864 1.9848 1.9842 1.9736 1.9725 1.9707 1.9680 1.9645 1.0158 1.0051 1 FE1 1s 0.0438 0.0040 0.0000 0.0026 -0.0719 -0.0012 0.0103 -0.0009 0.0009 -0.0038 2 FE1 1s 0.0732 -0.0028 0.0003 0.0048 -0.1501 -0.0026 0.0240 -0.0022 0.0019 -0.0083 3 FE1 1s 0.1016 0.0420 -0.0007 0.0061 -0.1020 -0.0019 0.0184 -0.0006 0.0025 -0.0101 4 FE1 1s 0.0655 -0.0457 0.0014 -0.0134 0.0467 0.0036 -0.1120 0.0043 -0.0096 0.0341 5 FE1 1s 0.1636 -0.2226 -0.0729 0.0106 -0.1279 0.0013 0.0867 0.0117 0.0192 0.0179 6 FE1 1s 0.0924 -0.0623 0.0003 0.0046 0.0125 0.0031 -0.0374 0.0056 -0.0010 0.0072 7 FE1 2px 0.0098 0.0009 -0.0015 0.0115 0.0001 0.0201 0.0013 0.0056 -0.0001 0.0028 8 FE1 2px 0.0653 0.0061 -0.0099 0.0789 0.0009 0.1389 0.0087 0.0387 -0.0010 0.0208 9 FE1 2px 0.0384 0.0041 -0.0006 0.0297 0.0001 0.0678 0.0041 0.0120 0.0006 0.0012 10 FE1 2px -0.0017 -0.0009 -0.0485 0.0065 0.0056 -0.0486 -0.0119 -0.0510 0.0243 -0.0234 11 FE1 2px -0.0363 -0.0056 0.0465 0.0390 -0.0005 -0.0041 -0.0015 0.0227 -0.0154 0.0262 12 FE1 2pz 0.0481 0.0146 0.0001 -0.0004 0.0180 -0.0002 0.0053 -0.0003 0.0003 -0.0005 13 FE1 2pz 0.3220 0.0981 0.0005 -0.0030 0.1242 -0.0015 0.0363 -0.0023 0.0022 -0.0034 14 FE1 2pz 0.2150 0.0557 0.0008 -0.0024 0.0709 -0.0005 0.0060 -0.0005 0.0002 0.0009 15 FE1 2pz -0.2937 0.0889 -0.0097 0.0175 -0.0428 -0.0044 0.1330 -0.0036 0.0015 -0.0237 16 FE1 2pz -0.2818 0.0691 0.0063 -0.0046 -0.0166 -0.0053 0.0624 -0.0095 -0.0014 -0.0181 17 FE1 3d0 0.0854 0.0420 -0.0012 -0.0070 -0.0405 -0.0079 -0.0637 0.0011 0.0160 0.0810 18 FE1 3d0 0.0526 0.0074 -0.0011 -0.0030 -0.0080 -0.0021 -0.0327 0.0012 0.0035 0.0400 19 FE1 3d0 0.1003 -0.0502 0.0122 -0.0156 0.0091 -0.0032 -0.0626 -0.0074 0.0009 -0.0018 20 FE1 3d1+ -0.0115 -0.0042 0.0023 0.0410 0.0020 0.0616 0.0120 -0.0090 0.4630 -0.3509 21 FE1 3d1+ -0.0098 -0.0030 0.0063 0.0260 0.0003 0.0300 0.0065 -0.0013 0.1521 -0.1137 22 FE1 3d1+ -0.0042 0.0087 0.0707 0.0228 -0.0019 0.0255 0.0120 0.0572 -0.0408 0.0622 23 FE1 3d2+ 0.0004 -0.0004 0.0018 0.0354 0.0014 -0.0796 -0.0049 -0.0298 0.4055 0.4165 24 FE1 3d2+ 0.0030 0.0002 -0.0062 0.0270 0.0006 -0.0425 -0.0042 -0.0190 0.1304 0.1262 25 FE1 3d2+ 0.0316 0.0096 0.0596 -0.0518 0.0004 -0.0196 0.0049 -0.0036 -0.0051 -0.0485 26 FE1 4f0 0.0015 0.0009 0.0000 0.0000 0.0026 0.0001 -0.0012 0.0002 -0.0002 0.0005 27 FE1 4f1+ -0.0003 0.0000 -0.0001 -0.0008 -0.0001 -0.0009 0.0001 0.0022 -0.0007 0.0003 28 FE1 4f2+ -0.0003 -0.0001 -0.0001 -0.0017 -0.0001 0.0037 0.0002 -0.0004 0.0000 0.0002 29 FE1 4f3+ 0.0012 0.0008 0.0000 -0.0001 0.0032 0.0001 -0.0023 0.0002 0.0000 0.0004 30 FE2 1s -0.0439 0.0845 -0.0006 0.0010 -0.0123 0.0029 -0.0578 0.0039 0.0000 -0.0017 31 FE2 1s -0.0878 0.1646 -0.0020 0.0024 -0.0275 0.0061 -0.1223 0.0083 0.0006 -0.0056 32 FE2 1s -0.0641 0.1525 0.0026 0.0007 -0.0110 0.0045 -0.0975 0.0066 -0.0018 0.0033 33 FE2 1s -0.0155 -0.1235 -0.0292 0.0090 -0.0076 -0.0135 0.3639 -0.0199 0.0081 -0.0053 34 FE2 1s -0.2190 0.2519 0.0788 -0.0099 0.0837 -0.0024 -0.0964 -0.0133 -0.0160 -0.0303 35 FE2 1s -0.0900 0.0205 0.0027 -0.0062 -0.0047 -0.0020 0.0335 -0.0050 -0.0007 -0.0054 36 FE2 2px 0.0006 0.0003 0.0518 0.0045 0.0002 0.0002 -0.0008 -0.0120 -0.0008 -0.0002 37 FE2 2px 0.0042 0.0018 0.3497 0.0308 0.0016 0.0016 -0.0059 -0.0836 -0.0062 -0.0014 38 FE2 2px 0.0021 0.0012 0.1865 0.0084 0.0007 0.0010 -0.0025 -0.0255 -0.0083 -0.0028 39 FE2 2px -0.0056 0.0005 -0.1108 -0.0212 -0.0044 0.0220 0.0178 0.1385 0.0042 0.0227 40 FE2 2px 0.0089 -0.0059 -0.1961 0.0119 0.0011 -0.0147 -0.0017 -0.0136 0.0325 0.0034 41 FE2 2pz 0.0139 -0.0530 0.0005 0.0002 -0.0059 0.0009 -0.0155 0.0010 0.0002 -0.0010 42 FE2 2pz 0.0935 -0.3573 0.0033 0.0016 -0.0406 0.0060 -0.1077 0.0066 0.0011 -0.0077 43 FE2 2pz 0.0613 -0.2044 0.0010 0.0003 -0.0119 0.0028 -0.0487 0.0032 -0.0006 0.0042 44 FE2 2pz -0.1690 0.2748 0.0107 0.0129 0.0078 -0.0099 0.2088 -0.0130 -0.0022 -0.0187 45 FE2 2pz -0.1191 0.1938 0.0168 -0.0106 0.0220 -0.0008 0.0089 -0.0072 -0.0041 -0.0050 46 FE2 3d0 0.0259 0.0074 0.0000 -0.0001 0.0379 0.0011 -0.0356 0.0021 0.1324 -0.6953 47 FE2 3d0 -0.0047 0.0049 0.0009 -0.0005 0.0198 0.0003 -0.0041 0.0001 0.0308 -0.1616 48 FE2 3d0 -0.0786 0.0376 -0.0205 0.0261 0.0033 -0.0015 -0.0106 0.0041 0.0049 0.0100 49 FE2 3d1+ -0.0014 0.0006 0.0790 -0.0406 -0.0018 -0.0008 0.0062 0.1008 0.6134 0.1009 50 FE2 3d1+ -0.0016 0.0000 0.0824 -0.0285 -0.0012 0.0040 0.0033 0.0636 0.1268 0.0191 51 FE2 3d1+ -0.0026 0.0102 0.1916 -0.0316 -0.0035 0.0197 0.0158 0.0700 -0.0680 0.0098 52 FE2 3d2+ -0.0005 0.0007 0.0516 0.0283 0.0011 0.0020 0.0028 0.0729 0.1689 0.1476 53 FE2 3d2+ -0.0005 0.0017 0.0544 0.0223 0.0008 0.0024 0.0022 0.0467 0.0282 0.0316 54 FE2 3d2+ -0.0002 -0.0147 0.0068 0.0039 0.0009 -0.0054 -0.0051 0.0367 -0.0039 -0.0294 55 FE2 4f0 0.0004 -0.0004 0.0008 -0.0001 0.0008 0.0001 -0.0012 0.0002 -0.0002 0.0009 56 FE2 4f1+ 0.0001 -0.0003 -0.0010 -0.0005 0.0000 -0.0009 -0.0001 0.0007 -0.0008 -0.0001 57 FE2 4f2+ 0.0002 -0.0006 -0.0010 0.0010 0.0000 -0.0004 0.0000 0.0015 -0.0002 -0.0002 58 FE2 4f3+ -0.0001 0.0004 0.0001 0.0000 -0.0003 0.0000 0.0010 -0.0001 0.0000 -0.0001 59 H1 1s 0.0238 0.0168 0.0051 0.0399 -0.1246 0.1750 -0.0379 -0.0678 0.0014 0.0190 60 H1 1s 0.0013 -0.0215 -0.0473 0.0248 -0.0436 0.0752 -0.0288 -0.0269 0.0025 0.0388 61 H23 1s 0.0553 0.0332 -0.0052 -0.0282 -0.2494 -0.1714 -0.0876 0.0741 0.0024 -0.0350 62 H23 1s 0.0187 -0.0365 0.0545 -0.0258 -0.0887 -0.0726 -0.0514 0.0289 -0.0022 -0.0493 63 O1 1s -0.0889 -0.0716 0.0011 -0.0126 -0.0035 0.0486 -0.0017 -0.0333 0.0137 0.0365 64 O1 1s 0.1296 0.0910 -0.0320 0.0420 0.0323 -0.0919 -0.0065 0.0613 -0.0170 -0.0705 65 O1 2px 0.0097 -0.0005 0.0063 0.0840 -0.2613 0.3722 -0.0787 -0.1475 0.0196 0.0317 66 O1 2px 0.0099 0.0015 0.0221 0.0700 -0.2147 0.3014 -0.0652 -0.1306 0.0173 0.0458 67 O1 2px 0.0120 0.0224 0.0629 0.0034 -0.0272 0.0561 0.0009 -0.0308 -0.0028 0.0108 68 O1 2pz -0.0035 0.0052 0.0275 -0.0111 0.1230 -0.1700 -0.3268 -0.3968 0.0315 0.0056 69 O1 2pz 0.0295 0.0305 0.0571 -0.0233 0.1113 -0.1337 -0.2697 -0.3331 0.0211 -0.0087 70 O1 2pz 0.1015 -0.0494 -0.1029 -0.0128 0.0487 -0.0416 -0.1044 -0.0782 0.0280 -0.0288 71 O1 3d0 -0.0001 -0.0025 -0.0013 -0.0012 0.0047 -0.0077 0.0031 0.0049 0.0019 -0.0020 72 O1 3d1+ 0.0001 -0.0022 -0.0018 0.0003 -0.0015 0.0008 0.0007 -0.0001 -0.0006 -0.0040 73 O1 3d2+ 0.0039 0.0034 0.0005 0.0034 -0.0067 0.0098 -0.0028 -0.0039 -0.0017 0.0054 74 O23 1s -0.2204 -0.1491 -0.0032 0.0091 -0.0046 -0.0478 -0.0044 0.0322 -0.0112 -0.0506 75 O23 1s 0.3336 0.1898 0.0332 -0.0358 0.0636 0.0923 -0.0122 -0.0562 0.0141 0.0965 76 O23 2px -0.0116 0.0017 -0.0107 -0.6577 0.2402 0.3317 0.0949 -0.1532 0.0603 0.0653 77 O23 2px 0.0029 0.0024 -0.0055 -0.5503 0.1984 0.2725 0.0736 -0.1409 0.0687 0.0620 78 O23 2px 0.0145 -0.0152 0.1548 -0.1688 0.0169 0.0576 0.0171 -0.0342 0.0037 -0.0469 79 O23 2py -0.0167 0.0025 0.0133 0.4512 0.4656 0.2297 0.1560 -0.0960 -0.0217 0.0471 80 O23 2py -0.0178 0.0002 0.0267 0.3804 0.3828 0.1857 0.1275 -0.0770 -0.0296 0.0636 81 O23 2py -0.0141 -0.0209 -0.0019 0.0869 0.0483 0.0351 0.0039 -0.0144 -0.0095 0.0328 82 O23 2pz -0.0026 0.0100 -0.0280 -0.0019 0.2369 0.2156 -0.5494 0.4511 -0.0353 0.0538 83 O23 2pz 0.0645 0.0622 -0.0600 0.0100 0.2180 0.1715 -0.4584 0.3784 -0.0214 0.0617 84 O23 2pz 0.2158 -0.0709 0.1719 -0.0079 0.1009 0.0507 -0.1854 0.0798 -0.0393 0.0333 85 O23 3d2- 0.0091 0.0061 -0.0005 -0.0008 -0.0110 -0.0093 -0.0052 0.0046 -0.0007 -0.0056 86 O23 3d1- 0.0001 0.0037 -0.0024 -0.0004 0.0022 0.0009 -0.0011 0.0003 0.0007 -0.0037 87 O23 3d0 -0.0006 -0.0050 0.0013 0.0012 0.0092 0.0072 0.0063 -0.0054 -0.0024 0.0035 88 O23 3d1+ 0.0009 0.0026 0.0006 0.0016 0.0018 0.0003 -0.0015 0.0002 -0.0026 -0.0045 89 O23 3d2+ -0.0049 -0.0035 0.0002 0.0014 0.0069 0.0029 0.0031 -0.0011 -0.0051 0.0008 90 N12 1s -0.0934 -0.0290 0.0032 0.0079 -0.0114 0.0036 0.0142 0.0035 -0.0024 0.0029 91 N12 2px 0.2197 0.0682 -0.0058 -0.0178 0.0281 -0.0134 -0.0313 -0.0162 0.0126 -0.0133 92 N12 2px 0.2217 0.0656 -0.0126 -0.0273 0.0317 0.0040 -0.0362 -0.0104 0.0154 -0.0343 93 N12 2py 0.3825 0.1187 -0.0114 -0.0373 0.0484 -0.0114 -0.0534 -0.0120 0.0066 -0.0216 94 N12 2py 0.3645 0.1137 -0.0091 -0.0398 0.0519 -0.0237 -0.0543 -0.0235 0.0183 -0.0481 95 N12 2pz 0.3100 0.0964 -0.0091 -0.0237 0.0351 -0.0117 -0.0417 -0.0108 0.0106 -0.0150 96 N12 2pz 0.3776 0.1193 -0.0174 -0.0383 0.0663 -0.0093 -0.0736 -0.0223 0.0181 -0.0363 97 N3 1s -0.0356 -0.0131 -0.0036 -0.0088 -0.0054 -0.0042 0.0057 -0.0055 0.0029 -0.0084 98 N3 2px -0.0931 -0.0346 -0.0083 -0.0260 -0.0139 -0.0100 0.0115 -0.0145 0.0038 -0.0195 99 N3 2px -0.0543 -0.0225 -0.0133 -0.0306 -0.0135 -0.0101 0.0104 -0.0186 0.0145 -0.0475 100 N3 2pz 0.1784 0.0671 0.0165 0.0491 0.0277 0.0210 -0.0269 0.0294 -0.0164 0.0545 101 N3 2pz 0.2224 0.0863 0.0278 0.0736 0.0449 0.0258 -0.0424 0.0515 -0.0294 0.0934 102 N45 1s 0.0342 -0.0868 -0.0696 0.0057 0.0045 -0.0018 -0.0128 -0.0077 0.0100 0.0038 103 N45 2px -0.0857 0.2159 0.1721 -0.0113 -0.0102 0.0053 0.0337 0.0231 -0.0298 -0.0085 104 N45 2px -0.0782 0.1767 0.3236 -0.0262 -0.0106 0.0121 0.0320 0.0149 -0.0669 -0.0058 105 N45 2py -0.1482 0.3729 0.3137 -0.0241 -0.0178 0.0063 0.0577 0.0292 -0.0510 -0.0176 106 N45 2py -0.1280 0.2708 0.2418 -0.0080 -0.0149 0.0049 0.0434 0.0387 -0.0458 -0.0239 107 N45 2pz 0.1178 -0.3000 -0.2584 0.0164 0.0122 -0.0052 -0.0386 -0.0253 0.0426 0.0190 108 N45 2pz 0.1243 -0.3527 -0.2729 0.0420 0.0246 -0.0102 -0.1131 -0.0311 0.0600 0.0128 109 N6 1s 0.0163 -0.0420 0.0725 -0.0056 0.0019 0.0027 -0.0051 0.0092 -0.0108 -0.0017 110 N6 2px 0.0812 -0.2077 0.3670 -0.0270 0.0086 0.0127 -0.0275 0.0435 -0.0608 -0.0129 111 N6 2px 0.0715 -0.1586 0.4097 -0.0289 0.0078 0.0146 -0.0227 0.0459 -0.0830 -0.0201 112 N6 2pz 0.0554 -0.1439 0.2635 -0.0167 0.0050 0.0077 -0.0149 0.0289 -0.0452 -0.0073 113 N6 2pz 0.0561 -0.1640 0.2749 -0.0208 0.0084 0.0143 -0.0423 0.0425 -0.0587 -0.0081 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0021 1.0000 0.9881 0.0303 0.0218 0.0215 0.0200 0.0187 0.0183 0.0122 1 FE1 1s -0.0011 -0.0018 -0.0003 -0.0050 0.0740 0.0720 0.0173 -0.0188 -0.0022 0.1416 2 FE1 1s -0.0021 -0.0031 -0.0003 -0.0067 0.1808 0.1770 0.0455 -0.0620 -0.0051 0.4396 3 FE1 1s -0.0035 -0.0088 -0.0017 -0.0204 0.1232 0.1162 0.0184 0.0230 -0.0053 -0.0574 4 FE1 1s 0.0158 0.0382 0.0086 0.0495 -0.6007 -0.5913 -0.1135 -0.0756 0.0374 -1.0023 5 FE1 1s -0.0043 -0.0187 -0.0227 0.1774 0.7973 0.7228 0.1639 0.1581 -0.0954 -0.1872 6 FE1 1s 0.0012 -0.0028 0.0000 -0.0397 -0.0065 -0.0058 0.0039 -0.0103 -0.0059 -0.0474 7 FE1 2px -0.0001 -0.0038 -0.0001 -0.0002 -0.0046 0.0039 0.0052 -0.0002 -0.0175 -0.0005 8 FE1 2px -0.0006 -0.0276 -0.0008 -0.0019 -0.0374 0.0312 0.0439 -0.0013 -0.1445 -0.0046 9 FE1 2px 0.0012 -0.0015 0.0009 0.0019 0.0045 -0.0157 0.0288 0.0028 0.0351 0.0018 10 FE1 2px -0.0056 0.0450 -0.0333 -0.0066 -0.0136 0.0384 -0.1815 -0.0053 0.3017 0.0258 11 FE1 2px -0.0027 -0.0445 -0.0067 -0.0094 -0.0462 0.0416 0.0468 0.0083 -0.0721 -0.0050 12 FE1 2pz 0.0000 0.0003 0.0002 0.0087 -0.0053 -0.0047 -0.0011 -0.0034 0.0002 -0.0071 13 FE1 2pz 0.0003 0.0024 0.0017 0.0680 -0.0430 -0.0381 -0.0094 -0.0251 0.0017 -0.0629 14 FE1 2pz 0.0008 0.0021 0.0009 -0.0144 -0.0210 -0.0217 -0.0051 0.0211 0.0008 0.0324 15 FE1 2pz -0.0164 -0.0442 -0.0200 0.0410 0.2826 0.3001 0.0407 0.1996 -0.0367 0.1331 16 FE1 2pz -0.0047 -0.0024 -0.0020 0.0247 -0.0605 -0.0470 -0.0164 -0.0002 0.0104 0.1244 17 FE1 3d0 0.0422 0.1114 0.0519 -0.1999 0.2824 0.2471 0.0046 0.3262 -0.0190 -0.3012 18 FE1 3d0 0.0178 0.0432 0.0192 0.1388 -0.3504 -0.3182 -0.0033 -0.4430 0.0297 0.5125 19 FE1 3d0 0.0087 0.0372 0.0146 0.0064 -0.1858 -0.1852 -0.0301 -0.2402 0.0572 0.1194 20 FE1 3d1+ 0.0845 0.4592 0.4621 0.0063 0.0046 -0.0674 0.1123 -0.0056 0.0141 0.0198 21 FE1 3d1+ 0.0295 0.1458 0.1543 -0.0088 0.0270 0.0452 -0.1354 0.0120 -0.0050 -0.0395 22 FE1 3d1+ -0.0059 -0.0945 0.0104 0.0112 -0.0177 -0.0060 0.1222 0.0082 -0.1743 -0.0271 23 FE1 3d2+ -0.0919 -0.5209 0.4095 0.0015 0.0732 -0.0728 -0.0383 -0.0045 0.0360 0.0029 24 FE1 3d2+ -0.0289 -0.1553 0.1231 -0.0020 -0.0574 0.0475 0.0740 0.0065 -0.0452 0.0007 25 FE1 3d2+ 0.0144 0.0543 0.0314 0.0076 0.0172 0.0092 -0.0758 0.0097 0.0669 -0.0381 26 FE1 4f0 0.0001 0.0001 0.0000 -0.0100 0.0087 0.0079 0.0027 -0.0033 -0.0005 0.0054 27 FE1 4f1+ 0.0001 -0.0006 -0.0003 0.0005 0.0025 -0.0036 0.0038 0.0000 -0.0055 0.0003 28 FE1 4f2+ -0.0001 -0.0002 -0.0001 0.0000 0.0033 -0.0030 -0.0052 -0.0004 0.0044 -0.0003 29 FE1 4f3+ 0.0001 0.0002 0.0001 -0.0018 0.0018 0.0019 0.0010 -0.0052 0.0002 -0.0005 30 FE2 1s -0.0004 -0.0013 0.0000 -0.1217 -0.0140 -0.0178 -0.0019 -0.0052 0.0017 0.0525 31 FE2 1s -0.0015 -0.0044 -0.0006 -0.3218 -0.0357 -0.0465 -0.0054 -0.0094 0.0044 0.1542 32 FE2 1s 0.0019 0.0034 0.0026 -0.1168 -0.0288 -0.0301 -0.0012 -0.0286 0.0026 0.0132 33 FE2 1s -0.0104 -0.0291 -0.0198 1.0125 0.3493 0.3794 0.0495 0.2643 -0.0557 -0.4770 34 FE2 1s -0.0002 0.0159 0.0229 -0.3594 -0.7384 -0.6655 -0.1494 -0.2025 0.0964 0.6177 35 FE2 1s -0.0006 0.0016 0.0013 0.0343 0.0009 -0.0047 -0.0049 0.0117 0.0087 0.0215 36 FE2 2px 0.0007 -0.0002 -0.0006 -0.0002 -0.0126 0.0145 -0.0051 0.0004 0.0159 0.0001 37 FE2 2px 0.0054 -0.0015 -0.0041 -0.0019 -0.1005 0.1158 -0.0407 0.0033 0.1289 0.0013 38 FE2 2px 0.0018 -0.0007 0.0061 -0.0005 0.0257 -0.0316 0.0114 -0.0012 -0.0358 -0.0001 39 FE2 2px -0.0081 -0.0270 0.0258 0.0133 0.2734 -0.3044 0.1226 -0.0112 -0.4276 -0.0055 40 FE2 2px -0.0139 0.0156 -0.0308 0.0014 -0.0102 0.0130 -0.0200 -0.0042 -0.0067 0.0009 41 FE2 2pz -0.0004 -0.0009 -0.0002 -0.0150 0.0100 0.0087 0.0014 0.0051 -0.0004 -0.0136 42 FE2 2pz -0.0027 -0.0064 -0.0018 -0.1184 0.0798 0.0696 0.0116 0.0413 -0.0029 -0.1120 43 FE2 2pz 0.0014 0.0024 0.0005 -0.0084 -0.0318 -0.0305 -0.0036 -0.0213 0.0013 0.0816 44 FE2 2pz -0.0096 -0.0238 -0.0066 0.4173 -0.0715 -0.0137 -0.0206 0.0629 -0.0157 0.2200 45 FE2 2pz 0.0011 0.0057 0.0075 -0.0151 -0.1589 -0.1595 -0.0391 -0.0190 0.0357 0.1017 46 FE2 3d0 -0.2310 -0.4979 -0.1082 -0.0045 0.1206 0.1080 0.0146 0.0627 -0.0057 -0.0282 47 FE2 3d0 -0.0533 -0.1152 -0.0241 0.0270 -0.0802 -0.0722 -0.0110 -0.0406 0.0041 0.0179 48 FE2 3d0 -0.0048 -0.0070 -0.0188 0.0262 -0.1074 -0.0342 -0.0069 0.0215 -0.0318 0.0568 49 FE2 3d1+ 0.2772 0.0256 -0.6066 -0.0024 -0.0675 0.0764 -0.0155 0.0019 0.0291 0.0000 50 FE2 3d1+ 0.0666 0.0009 -0.1171 0.0005 0.0610 -0.0713 0.0144 -0.0031 -0.0393 0.0001 51 FE2 3d1+ 0.0053 -0.0496 0.0739 0.0174 0.1383 -0.1430 0.0640 0.0030 -0.1432 -0.0177 52 FE2 3d2+ -0.8270 0.2605 -0.1715 0.0025 0.0138 -0.0062 -0.0230 0.0021 0.1144 0.0023 53 FE2 3d2+ -0.1804 0.0525 -0.0284 -0.0022 -0.0165 0.0106 0.0205 -0.0023 -0.1186 -0.0041 54 FE2 3d2+ 0.0250 0.0243 0.0278 -0.0121 0.0084 -0.0241 0.0036 -0.0118 -0.1278 0.0149 55 FE2 4f0 0.0003 0.0007 0.0004 -0.0001 -0.0062 -0.0060 -0.0008 -0.0037 0.0004 0.0034 56 FE2 4f1+ -0.0003 0.0001 0.0004 -0.0002 0.0012 -0.0014 -0.0012 -0.0003 0.0011 0.0006 57 FE2 4f2+ 0.0009 -0.0002 0.0003 -0.0002 -0.0010 0.0008 0.0003 -0.0002 -0.0056 -0.0001 58 FE2 4f3+ -0.0001 -0.0001 0.0000 0.0016 0.0017 0.0017 0.0003 0.0001 0.0000 -0.0007 59 H1 1s -0.0061 -0.0303 -0.0187 0.0035 -0.0593 0.0056 0.3201 -0.1763 0.1392 -0.1266 60 H1 1s -0.0133 -0.0481 -0.0261 -0.0899 -0.0586 0.0543 0.4241 -0.1798 0.1375 -0.0514 61 H23 1s 0.0012 0.0195 0.0168 -0.0004 0.0424 -0.0070 -0.2445 -0.4881 -0.1023 -0.2478 62 H23 1s 0.0123 0.0470 0.0300 -0.1728 0.1695 0.0468 -0.3217 -0.5270 -0.0878 -0.0868 63 O1 1s -0.0134 -0.0463 -0.0226 0.1278 -0.0135 -0.1551 0.1777 -0.0816 0.0909 -0.3885 64 O1 1s 0.0271 0.0921 0.0302 -0.0524 0.0289 0.0680 -0.1838 0.0741 -0.0796 -0.0608 65 O1 2px -0.0147 -0.0540 -0.0395 0.2073 0.0337 -0.2812 -0.6632 0.3005 -0.2064 0.0603 66 O1 2px -0.0186 -0.0671 -0.0453 0.0358 -0.0507 0.0253 0.1438 -0.0776 0.0138 -0.0277 67 O1 2px 0.0007 -0.0051 -0.0032 0.0675 -0.0457 -0.0050 0.0069 -0.0336 0.0365 -0.0324 68 O1 2pz -0.0135 0.0745 -0.0790 0.3497 0.3417 -0.0807 0.3039 -0.0824 -0.5411 0.1347 69 O1 2pz -0.0070 0.0804 -0.0618 -0.0484 -0.1750 -0.0238 -0.1967 0.0110 0.3177 -0.0415 70 O1 2pz 0.0061 0.0754 -0.0112 -0.1220 -0.2493 -0.2009 -0.1867 -0.1234 0.1792 0.1339 71 O1 3d0 0.0005 0.0032 0.0035 -0.0007 0.0242 0.0148 -0.0157 0.0206 -0.0336 -0.0044 72 O1 3d1+ 0.0013 0.0064 -0.0005 0.0123 -0.0144 -0.0142 -0.0127 -0.0102 0.0057 0.0373 73 O1 3d2+ -0.0010 -0.0070 -0.0017 0.0138 -0.0250 -0.0179 0.0400 -0.0352 0.0169 -0.0274 74 O23 1s 0.0082 0.0365 0.0198 0.2485 -0.2000 -0.0404 -0.1940 -0.2497 -0.0609 -0.7835 75 O23 1s -0.0182 -0.0772 -0.0250 -0.0914 0.0566 0.0096 0.1592 0.2114 0.0612 -0.1014 76 O23 2px -0.0664 -0.0330 0.0762 -0.2328 -0.3108 0.7192 -0.2550 -0.4573 -0.6483 -0.0432 77 O23 2px -0.0580 -0.0327 0.0738 -0.0278 0.3211 -0.3548 0.0997 0.1221 0.4027 0.0224 78 O23 2px 0.0208 0.0446 0.0691 -0.0392 0.2201 -0.1408 -0.0158 0.0350 0.2605 0.0426 79 O23 2py 0.0368 -0.0110 -0.0830 -0.3487 0.8047 -0.1737 -0.3364 -0.7452 0.2018 -0.0696 80 O23 2py 0.0261 -0.0367 -0.0893 -0.0621 -0.2287 0.2331 0.0738 0.1657 -0.2406 0.0659 81 O23 2py -0.0122 -0.0425 -0.0353 -0.1082 -0.0573 0.1404 0.0229 0.0468 -0.1039 0.0881 82 O23 2pz 0.0385 -0.0226 0.0978 0.6955 0.1622 0.5938 -0.1828 -0.1626 0.5217 0.2862 83 O23 2pz 0.0305 -0.0318 0.0819 -0.0990 -0.1988 -0.3468 0.1200 0.0295 -0.2951 -0.0867 84 O23 2pz 0.0112 -0.0258 0.0514 -0.2378 -0.4985 -0.5092 0.0529 -0.1917 -0.0779 0.1854 85 O23 3d2- 0.0015 0.0071 -0.0010 0.0233 -0.0244 -0.0340 -0.0388 -0.0766 -0.0109 -0.0481 86 O23 3d1- 0.0005 0.0023 -0.0001 -0.0209 0.0394 0.0139 -0.0020 0.0133 0.0024 -0.0634 87 O23 3d0 -0.0001 -0.0025 -0.0036 0.0005 0.0298 0.0376 0.0190 0.0491 0.0271 -0.0014 88 O23 3d1+ 0.0003 0.0046 -0.0020 -0.0139 -0.0003 0.0316 -0.0097 0.0076 0.0027 -0.0350 89 O23 3d2+ 0.0003 -0.0012 -0.0050 -0.0128 0.0257 0.0051 0.0088 0.0418 0.0015 0.0317 90 N12 1s -0.0013 -0.0111 -0.0024 0.0071 0.0199 0.0292 0.0065 -0.0057 -0.0148 0.0481 91 N12 2px 0.0041 0.0340 0.0109 -0.0102 -0.0431 -0.0454 -0.0335 0.0171 0.0467 -0.1102 92 N12 2px 0.0073 0.0660 0.0085 -0.0077 -0.0518 -0.0835 -0.0314 -0.0144 0.0398 -0.0340 93 N12 2py 0.0072 0.0556 0.0084 -0.0171 -0.0602 -0.1069 -0.0281 0.0280 0.0501 -0.1876 94 N12 2py 0.0135 0.0948 0.0239 -0.0033 -0.0971 -0.1063 -0.1032 -0.0222 0.0778 -0.0770 95 N12 2pz 0.0068 0.0459 0.0120 -0.0012 -0.0787 -0.0911 -0.0234 -0.0147 0.0351 -0.1110 96 N12 2pz 0.0117 0.0793 0.0130 -0.0475 -0.0714 -0.1215 -0.0870 0.0558 0.0866 -0.1424 97 N3 1s -0.0006 0.0087 0.0012 0.0031 0.0163 0.0044 0.0008 -0.0034 0.0151 0.0271 98 N3 2px -0.0013 0.0218 0.0006 0.0054 0.0240 -0.0062 0.0030 -0.0202 0.0375 0.0730 99 N3 2px 0.0032 0.0583 0.0090 -0.0025 0.0544 0.0304 -0.0457 0.0081 0.0464 0.0243 100 N3 2pz 0.0002 -0.0587 -0.0091 -0.0044 -0.0805 -0.0240 0.0114 0.0097 -0.0737 -0.1201 101 N3 2pz -0.0049 -0.1097 -0.0135 -0.0314 -0.1172 -0.0275 0.0746 0.0476 -0.1349 -0.0983 102 N45 1s -0.0026 0.0044 -0.0114 -0.0436 -0.0370 -0.0102 -0.0103 -0.0070 0.0106 0.0563 103 N45 2px 0.0047 -0.0111 0.0338 0.1010 0.0793 0.0180 0.0269 0.0163 -0.0420 -0.1079 104 N45 2px 0.0176 -0.0379 0.0624 0.0665 0.0515 0.0131 0.0103 0.0207 0.0488 -0.0416 105 N45 2py 0.0190 -0.0197 0.0562 0.1751 0.1343 0.0380 0.0332 0.0285 -0.0335 -0.1873 106 N45 2py 0.0188 -0.0112 0.0564 0.0954 0.0609 0.0297 0.0216 0.0224 -0.0799 -0.0567 107 N45 2pz -0.0102 0.0185 -0.0461 -0.1301 -0.0896 -0.0236 -0.0257 -0.0170 0.0334 0.1496 108 N45 2pz -0.0199 0.0241 -0.0706 -0.2015 -0.2142 -0.0514 -0.0389 -0.0438 0.0268 0.0971 109 N6 1s 0.0035 -0.0030 0.0124 -0.0208 0.0007 -0.0264 0.0047 -0.0031 -0.0095 0.0275 110 N6 2px 0.0216 -0.0171 0.0686 -0.0967 0.0044 -0.1128 0.0193 -0.0153 -0.0418 0.1045 111 N6 2px 0.0313 -0.0198 0.0957 -0.0592 -0.0011 -0.0628 0.0069 -0.0167 -0.0254 0.0393 112 N6 2pz 0.0144 -0.0095 0.0488 -0.0622 0.0042 -0.0659 0.0121 -0.0079 -0.0292 0.0735 113 N6 2pz 0.0176 -0.0236 0.0620 -0.0871 -0.0147 -0.1107 0.0126 -0.0182 -0.0398 0.0408 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0102 0.0090 0.0083 0.0076 0.0068 0.0060 0.0055 0.0054 0.0047 0.0041 1 FE1 1s -0.0078 -0.0039 0.0674 -0.0017 -0.0041 0.0018 0.0811 0.1829 0.0053 0.0357 2 FE1 1s -0.0217 -0.0137 0.2110 -0.0061 -0.0146 0.0074 0.2960 0.6678 0.0236 0.1324 3 FE1 1s -0.0130 0.0064 -0.0189 0.0031 0.0073 -0.0073 -0.1486 -0.3370 -0.0291 -0.0593 4 FE1 1s -0.1215 0.0261 -0.7140 -0.0112 0.0600 -0.0082 -0.7248 -1.5974 0.0893 -0.7002 5 FE1 1s -1.0776 -0.0420 1.0042 0.0381 -0.2914 -0.0267 -0.6358 -1.4025 -0.1118 1.0137 6 FE1 1s -0.0918 0.0000 0.0690 -0.0016 -0.0119 -0.0072 -0.0771 -0.1662 -0.0044 0.0247 7 FE1 2px 0.0003 -0.0492 -0.0009 -0.0157 -0.0170 0.0143 0.0455 -0.0222 0.0280 -0.0050 8 FE1 2px 0.0027 -0.4371 -0.0083 -0.1418 -0.1587 0.1341 0.4278 -0.2091 0.2750 -0.0517 9 FE1 2px -0.0035 0.2635 0.0010 0.0967 0.1145 -0.1157 -0.4324 0.2110 -0.2856 0.0583 10 FE1 2px -0.0117 0.6766 0.0458 0.3464 0.5161 0.1263 -0.2859 0.1488 -0.4667 -0.2038 11 FE1 2px -0.0089 0.0637 0.0016 0.1682 -0.1433 -0.0048 -0.2089 0.1031 0.1260 -0.1637 12 FE1 2pz 0.0291 -0.0015 0.0659 0.0022 -0.0056 -0.0014 -0.0113 -0.0187 -0.0004 0.0046 13 FE1 2pz 0.2544 -0.0129 0.5874 0.0198 -0.0517 -0.0136 -0.1060 -0.1754 -0.0040 0.0508 14 FE1 2pz -0.1593 0.0079 -0.4365 -0.0159 0.0417 0.0121 0.1073 0.1806 0.0047 -0.0311 15 FE1 2pz -0.3816 0.0463 -0.8560 -0.0234 0.1252 0.0317 0.3168 0.6977 0.0844 -0.5357 16 FE1 2pz 0.3065 0.0060 -0.2694 0.0176 0.0361 0.0116 0.1667 0.3826 0.0364 -0.1591 17 FE1 3d0 0.1646 -0.0054 0.0718 0.0328 -0.0122 -0.0046 0.0299 0.0983 0.0223 -0.0474 18 FE1 3d0 -0.3351 0.0080 -0.1386 -0.0588 0.0231 0.0040 -0.0650 -0.2272 -0.0604 0.1387 19 FE1 3d0 0.2556 0.0251 0.2856 -0.0385 0.1193 -0.0134 -0.0524 -0.2123 -0.1905 0.2480 20 FE1 3d1+ -0.0354 -0.0713 -0.0277 0.4292 -0.2881 -0.1356 -0.0298 0.0223 0.0691 0.0663 21 FE1 3d1+ 0.0602 0.1189 0.0465 -0.7754 0.6575 0.2279 0.1221 -0.0685 -0.2538 -0.0631 22 FE1 3d1+ -0.0269 -0.1583 -0.0761 -0.0952 -0.3064 -0.0174 -0.0777 -0.0024 0.1212 0.0777 23 FE1 3d2+ -0.0005 -0.1596 0.0198 0.2147 0.4254 -0.1418 0.1024 -0.0566 0.0603 -0.0352 24 FE1 3d2+ -0.0037 0.2076 -0.0365 -0.3290 -0.8881 0.3088 -0.2928 0.1539 -0.0501 0.0305 25 FE1 3d2+ 0.0000 0.2107 -0.0107 -0.0730 -0.0302 0.1359 -0.0179 -0.0083 0.1562 -0.2162 26 FE1 4f0 -0.0208 -0.0006 -0.0498 0.0002 0.0025 -0.0001 -0.0117 -0.0344 0.0044 -0.0112 27 FE1 4f1+ 0.0020 0.0027 0.0062 0.0160 -0.0035 0.0110 0.0143 -0.0065 -0.0418 0.0246 28 FE1 4f2+ -0.0007 -0.0002 -0.0015 -0.0025 -0.0068 0.0075 0.0102 -0.0059 0.0299 -0.0327 29 FE1 4f3+ -0.0045 0.0000 0.0001 -0.0006 0.0005 -0.0005 -0.0036 -0.0067 0.0022 -0.0178 30 FE2 1s 0.1265 -0.0006 -0.0308 0.0056 -0.0036 0.0041 -0.0361 -0.0790 -0.0091 0.0356 31 FE2 1s 0.4041 -0.0016 -0.1002 0.0188 -0.0113 0.0152 -0.1158 -0.2531 -0.0314 0.1271 32 FE2 1s -0.0672 -0.0006 0.0240 -0.0065 0.0007 -0.0090 0.0050 0.0089 0.0089 -0.0479 33 FE2 1s -1.3712 0.0016 -0.0037 -0.0320 -0.0116 -0.0156 0.3739 0.8460 0.1766 -0.5055 34 FE2 1s 1.7658 0.0290 -0.7843 -0.0018 0.2418 0.0558 0.7686 1.7072 0.0395 -0.4934 35 FE2 1s 0.0296 -0.0018 -0.0778 -0.0058 0.0148 0.0021 0.0735 0.1578 0.0040 -0.0434 36 FE2 2px -0.0014 -0.0209 0.0001 0.0179 0.0098 0.0444 -0.0284 0.0125 -0.0094 -0.0110 37 FE2 2px -0.0120 -0.1814 0.0012 0.1591 0.0886 0.4047 -0.2657 0.1167 -0.0883 -0.1042 38 FE2 2px 0.0060 0.1148 -0.0004 -0.1030 -0.0637 -0.3269 0.2128 -0.0931 0.0771 0.1081 39 FE2 2px 0.0359 0.1532 -0.0271 -0.3983 -0.2462 -0.6184 0.4268 -0.2020 0.1611 0.0106 40 FE2 2px -0.0088 0.0361 0.0073 -0.0035 0.0160 -0.0120 0.2118 -0.1003 0.0239 0.0794 41 FE2 2pz -0.0399 -0.0002 0.0195 -0.0012 -0.0016 -0.0020 -0.0133 -0.0301 -0.0028 0.0106 42 FE2 2pz -0.3397 -0.0020 0.1684 -0.0102 -0.0146 -0.0184 -0.1247 -0.2837 -0.0261 0.1024 43 FE2 2pz 0.2011 0.0003 -0.1200 0.0071 0.0077 0.0156 0.0870 0.1993 0.0225 -0.0939 44 FE2 2pz 0.5761 0.0181 -0.5361 0.0228 0.0741 0.0304 0.5443 1.2598 0.1156 -0.3986 45 FE2 2pz 0.3146 0.0038 -0.2637 -0.0205 0.0789 0.0161 0.2426 0.5222 0.0067 -0.1639 46 FE2 3d0 0.0739 0.0005 -0.2022 0.0131 0.0034 0.0008 -0.0019 -0.0132 0.0097 -0.0171 47 FE2 3d0 -0.1155 -0.0016 0.3257 -0.0223 -0.0038 -0.0047 0.0371 0.1064 -0.0124 0.0024 48 FE2 3d0 -0.1453 0.0232 -0.0871 0.0389 0.0054 0.0361 0.1678 0.3950 0.0856 -0.1345 49 FE2 3d1+ 0.0116 -0.0866 -0.0103 -0.1454 0.0226 -0.3343 -0.1766 0.0826 0.0809 0.0895 50 FE2 3d1+ -0.0197 0.1307 0.0205 0.2604 -0.0230 0.7026 0.3883 -0.1840 -0.1046 -0.1347 51 FE2 3d1+ -0.0055 -0.0727 -0.0385 -0.1229 -0.2247 -0.1598 0.0990 -0.0657 0.0395 -0.1510 52 FE2 3d2+ 0.0028 -0.1041 -0.0118 -0.0323 -0.1061 -0.1482 0.0456 -0.0164 -0.2498 -0.2707 53 FE2 3d2+ -0.0091 0.1532 0.0187 0.0790 0.1680 0.3328 -0.0435 0.0087 0.4943 0.5534 54 FE2 3d2+ 0.0191 0.1170 0.0365 -0.0905 0.1720 -0.0589 0.0038 0.0171 0.0545 0.0627 55 FE2 4f0 -0.0034 0.0000 0.0073 -0.0010 0.0003 0.0008 -0.0061 -0.0146 -0.0022 0.0068 56 FE2 4f1+ 0.0001 0.0048 -0.0003 0.0131 -0.0041 -0.0045 0.0038 -0.0012 -0.0018 0.0128 57 FE2 4f2+ -0.0001 0.0075 0.0005 0.0015 0.0028 -0.0005 0.0027 -0.0014 -0.0017 0.0009 58 FE2 4f3+ 0.0011 -0.0001 -0.0037 0.0003 0.0001 0.0000 -0.0005 -0.0008 0.0001 -0.0029 59 H1 1s 0.0422 0.1013 0.0574 0.0696 0.0000 -0.0508 0.0418 -0.0159 -0.0807 0.0420 60 H1 1s 0.0592 0.0607 0.0175 0.0209 -0.0200 -0.0753 0.0379 0.0189 -0.0342 0.1143 61 H23 1s 0.0722 -0.0966 0.1016 -0.0664 -0.0034 0.0456 -0.0523 0.0172 0.1143 -0.1953 62 H23 1s 0.1276 -0.0553 0.0464 -0.0324 0.0484 0.0684 0.0092 0.0553 -0.0188 0.0098 63 O1 1s 0.1939 0.6363 -0.0085 0.1338 -0.0683 0.0665 0.1464 0.1007 0.0723 0.0168 64 O1 1s 0.0128 0.1370 -0.0530 -0.0599 0.1843 0.0488 0.2353 0.0736 0.0723 0.1284 65 O1 2px 0.0274 0.1654 0.0352 0.1961 -0.2144 -0.0175 -0.0859 -0.0235 -0.0526 0.1000 66 O1 2px -0.0137 -0.1629 -0.0422 -0.0597 -0.0323 0.1262 -0.0425 0.0409 0.1502 -0.2018 67 O1 2px -0.0874 -0.2065 -0.0501 -0.0819 0.0653 0.0785 -0.0556 -0.0487 -0.0422 -0.0399 68 O1 2pz 0.1064 -0.1082 -0.0794 0.0384 0.1636 0.1161 -0.2080 -0.1021 -0.1218 -0.0646 69 O1 2pz -0.1475 0.0542 0.1128 -0.0625 -0.0437 -0.1505 0.4734 0.1382 0.1916 0.1381 70 O1 2pz 0.2596 0.0537 0.1500 -0.1278 0.0932 -0.2128 0.7382 0.1034 0.1248 0.1833 71 O1 3d0 -0.0152 0.0705 -0.0783 -0.1113 0.0236 0.0735 0.0338 0.0714 0.1386 -0.0868 72 O1 3d1+ -0.0198 -0.0097 0.0156 0.0175 0.0020 0.0437 0.4499 0.0790 0.1881 0.0788 73 O1 3d2+ 0.0148 0.0562 0.0517 0.0786 -0.0515 -0.0226 -0.0431 -0.0426 -0.1283 0.1339 74 O23 1s 0.3731 -0.6353 -0.0859 -0.0749 0.0694 -0.0613 0.0221 0.2905 -0.0682 0.2308 75 O23 1s -0.0064 -0.1196 -0.1497 0.0764 -0.1224 -0.0494 -0.0185 0.3786 -0.1231 0.1107 76 O23 2px -0.0510 0.3690 -0.0453 0.2346 -0.0558 -0.1502 0.1205 0.0197 -0.1358 -0.1118 77 O23 2px 0.0094 -0.4040 0.0238 -0.4122 -0.2121 0.3630 -0.2387 0.0839 0.2316 0.1731 78 O23 2px 0.1236 -0.2932 0.0390 -0.4016 0.0699 0.3031 -0.0535 0.0668 0.0111 0.2631 79 O23 2py -0.1019 -0.0145 -0.0967 0.0827 -0.1974 0.0701 -0.0702 0.1693 0.0273 0.1634 80 O23 2py 0.0239 0.0432 0.0867 0.1707 0.0783 -0.0755 0.0509 -0.0860 0.0210 -0.3506 81 O23 2py 0.1544 -0.0963 0.0601 0.1207 -0.0163 -0.0864 0.0474 0.0906 -0.0849 0.0919 82 O23 2pz 0.2109 0.1154 -0.1782 -0.0167 -0.1620 -0.1020 -0.0182 -0.3798 0.1083 0.0854 83 O23 2pz -0.3032 -0.0560 0.2249 0.0054 0.0711 0.1333 -0.0547 0.7390 -0.2002 -0.1139 84 O23 2pz 0.4268 -0.0594 0.1907 0.0489 0.0450 0.1981 -0.2348 0.9543 -0.1822 -0.2726 85 O23 3d2- 0.0267 -0.0029 0.0929 0.0561 0.0977 -0.0808 0.0100 -0.1316 0.1072 -0.6161 86 O23 3d1- 0.0350 -0.0139 -0.0224 -0.0208 -0.1224 0.0651 0.1854 -0.6041 -0.0354 -0.0249 87 O23 3d0 -0.0417 -0.0690 -0.1661 0.1190 -0.0103 -0.0717 0.0694 0.1553 -0.1083 -0.0568 88 O23 3d1+ 0.0166 0.0061 -0.0050 0.1161 0.1830 -0.0458 -0.0952 -0.2642 0.3799 0.1987 89 O23 3d2+ -0.0222 0.0996 -0.0494 0.2604 0.0678 -0.1700 0.1100 0.0241 -0.1519 -0.1024 90 N12 1s 0.0434 -0.0263 0.1159 -0.0038 -0.0048 0.0038 0.0408 -0.0032 -0.0539 -0.0290 91 N12 2px -0.0619 0.0873 -0.2029 -0.0336 0.0312 0.0099 -0.0595 -0.0074 0.0893 0.0253 92 N12 2px 0.0019 -0.0900 -0.0332 -0.0734 0.3058 0.0219 0.0416 -0.0342 -0.2838 -0.1142 93 N12 2py -0.1125 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-0.0575 -0.1023 105 N45 2py -0.3994 0.0356 0.1292 -0.1218 -0.0517 -0.2365 0.0640 -0.0428 -0.0118 0.0066 106 N45 2py -0.2006 0.0327 0.0649 -0.0666 0.0562 -0.1033 -0.1337 -0.0269 -0.0256 -0.0416 107 N45 2pz 0.3499 -0.0336 -0.1352 0.0995 0.0310 0.1998 -0.0375 0.0221 -0.0167 -0.0345 108 N45 2pz 0.0679 0.0581 0.0255 0.0863 0.0744 0.1310 0.1027 0.1315 0.0689 0.0590 109 N6 1s 0.0659 0.0155 -0.0236 -0.0283 -0.0125 -0.0594 0.0256 -0.0049 0.0072 0.0122 110 N6 2px 0.2389 0.0471 -0.0796 -0.1290 -0.0549 -0.2684 0.0759 -0.0213 0.0132 0.0113 111 N6 2px 0.1343 -0.0468 -0.0354 -0.0645 0.0173 -0.1141 -0.1019 0.1109 -0.0828 -0.0731 112 N6 2pz 0.1840 0.0357 -0.0716 -0.0858 -0.0311 -0.1938 0.0470 -0.0164 0.0226 0.0259 113 N6 2pz 0.0442 -0.0402 -0.0125 -0.0518 -0.0650 -0.1096 -0.0199 0.0851 -0.0215 -0.1159 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0038 0.0038 0.0036 0.0032 0.0030 0.0030 0.0028 0.0027 0.0026 1 FE1 1s -0.0788 -0.0450 -0.0159 0.0495 0.0030 0.0224 -0.0092 -0.0028 0.0044 0.0923 2 FE1 1s -0.2969 -0.1896 -0.0841 0.2578 0.0113 0.1003 -0.0404 -0.0121 0.0106 0.3564 3 FE1 1s 0.1555 0.1893 0.1520 -0.4148 -0.0059 -0.1239 0.0456 0.0133 0.0189 -0.1479 4 FE1 1s 1.2464 -0.3009 -0.8487 0.8002 -0.0319 0.7415 -0.2022 0.0161 -0.3968 -1.2780 5 FE1 1s -1.7806 0.0423 0.5641 1.1734 -0.1334 -0.8153 -0.1959 0.1517 -0.8609 0.8827 6 FE1 1s -0.0375 -0.0045 -0.0062 0.1714 -0.0046 -0.0480 0.0031 0.0023 0.0059 0.0292 7 FE1 2px -0.0088 0.0230 -0.0173 -0.0032 0.0088 0.0014 0.0117 0.0125 0.0000 -0.0021 8 FE1 2px -0.0889 0.2320 -0.1758 -0.0336 0.0783 0.0169 0.1289 0.1417 0.0002 -0.0256 9 FE1 2px 0.1045 -0.2804 0.2120 0.0411 -0.1384 -0.0152 -0.1450 -0.1634 0.0000 0.0310 10 FE1 2px -0.2321 0.6799 -0.5072 -0.0597 -0.2165 0.0050 -0.0340 0.2881 0.0456 -0.0297 11 FE1 2px -0.1191 -0.0570 0.0532 -0.0128 0.0092 -0.0146 0.0158 -0.0738 -0.0079 -0.0074 12 FE1 2pz -0.0062 0.0223 0.0338 0.0018 0.0038 0.0595 -0.0147 0.0001 0.0003 -0.0143 13 FE1 2pz -0.0707 0.2286 0.3475 0.0259 0.0396 0.6281 -0.1561 0.0012 0.0073 -0.1228 14 FE1 2pz 0.0380 -0.2320 -0.3563 0.0509 -0.0466 -0.7493 0.1867 -0.0015 -0.0074 0.1852 15 FE1 2pz 0.8135 -0.3243 -0.4831 -0.5989 0.0017 0.3391 -0.0951 0.0079 0.0514 0.4352 16 FE1 2pz 0.2456 0.0199 -0.0143 -0.5351 0.0244 0.2126 0.0103 -0.0258 0.1667 -0.1654 17 FE1 3d0 0.0536 -0.0525 -0.0481 -0.1311 -0.0049 -0.1286 0.0308 -0.0052 0.0097 -0.0253 18 FE1 3d0 -0.1433 0.2248 0.2095 0.4573 0.0102 0.3602 -0.0874 0.0178 -0.0099 0.1310 19 FE1 3d0 -0.1929 0.3432 0.3311 -0.1343 0.0192 -0.2709 0.1543 0.0052 0.1910 -0.2168 20 FE1 3d1+ 0.0110 0.1371 -0.1209 -0.0134 -0.0608 0.0100 0.0386 0.0353 0.0002 -0.0022 21 FE1 3d1+ 0.0750 -0.3436 0.2654 0.0489 0.2371 -0.0204 -0.0856 -0.0932 -0.0060 0.0090 22 FE1 3d1+ 0.1838 -0.2872 0.1425 0.0621 -0.0405 0.0860 0.1654 -0.1527 -0.0597 -0.0079 23 FE1 3d2+ -0.0241 -0.0475 0.0393 0.0054 -0.0056 -0.0026 -0.0286 -0.0516 -0.0018 0.0098 24 FE1 3d2+ -0.0126 0.1463 -0.0951 -0.0324 -0.0585 0.0006 0.0695 0.1336 0.0101 -0.0321 25 FE1 3d2+ -0.0572 -0.0569 -0.0596 0.0818 -0.0191 0.0435 0.0418 -0.1593 -0.0588 -0.0105 26 FE1 4f0 0.0261 0.0636 0.0532 0.0953 -0.0123 -0.1664 0.0486 0.0026 0.1381 0.8498 27 FE1 4f1+ 0.0256 -0.0596 0.0552 -0.0017 0.1201 -0.0006 -0.0367 -0.0342 -0.0140 -0.0683 28 FE1 4f2+ -0.0359 0.0496 -0.0369 -0.0073 -0.0723 0.0091 0.0279 0.0087 -0.0012 -0.0130 29 FE1 4f3+ 0.0326 0.0348 0.0356 -0.0466 0.0016 0.0469 -0.0106 0.0026 0.0395 0.1978 30 FE2 1s -0.0646 -0.0511 -0.0478 0.0148 0.0101 0.0993 -0.0055 -0.0101 0.0915 0.0170 31 FE2 1s -0.2348 -0.1991 -0.1861 0.0364 0.0388 0.3958 -0.0251 -0.0393 0.3569 0.0601 32 FE2 1s 0.1041 0.1412 0.1318 0.0614 -0.0233 -0.2908 0.0343 0.0218 -0.1983 -0.0187 33 FE2 1s 0.7509 0.0469 -0.0007 -0.5590 -0.0914 0.0202 -0.2866 0.1406 -1.4046 0.1390 34 FE2 1s 0.8608 -0.0969 -0.3393 -1.0880 0.1799 0.6482 0.3313 -0.2262 1.5885 -0.6817 35 FE2 1s 0.0734 0.0014 -0.0146 -0.1510 0.0063 0.0242 0.0095 -0.0037 -0.0245 -0.0229 36 FE2 2px -0.0095 0.0153 -0.0111 -0.0004 -0.0082 -0.0052 -0.0246 -0.0038 0.0000 -0.0019 37 FE2 2px -0.0919 0.1522 -0.1106 -0.0037 -0.0836 -0.0542 -0.2546 -0.0398 -0.0003 -0.0213 38 FE2 2px 0.0943 -0.1509 0.1087 0.0034 0.1100 0.0633 0.3020 0.0497 -0.0023 0.0248 39 FE2 2px 0.0314 -0.1451 0.1269 0.0091 0.0765 0.1071 0.4557 -0.3662 -0.0989 0.0123 40 FE2 2px 0.0474 -0.0252 0.0157 -0.0053 -0.1187 -0.0454 -0.2418 0.0952 0.0564 -0.0075 41 FE2 2pz -0.0160 -0.0017 -0.0007 0.0238 -0.0002 0.0093 -0.0072 0.0036 -0.0611 0.0101 42 FE2 2pz -0.1543 -0.0125 -0.0024 0.2423 -0.0021 0.0983 -0.0771 0.0391 -0.6604 0.1144 43 FE2 2pz 0.1439 0.0227 0.0130 -0.2257 0.0021 -0.0975 0.0824 -0.0437 0.7685 -0.1081 44 FE2 2pz 0.5453 -0.1652 -0.2086 -0.7317 0.0479 0.2929 0.0311 -0.0652 0.3941 -0.1203 45 FE2 2pz 0.3005 -0.0489 -0.1475 -0.2780 0.0322 0.0908 0.0685 -0.0286 0.1207 -0.1050 46 FE2 3d0 0.0711 0.2551 0.2608 0.3088 -0.0001 0.0199 -0.0044 -0.0021 0.0223 -0.0559 47 FE2 3d0 -0.0991 -0.5492 -0.5632 -0.7705 0.0027 -0.0466 0.0128 0.0033 -0.0643 0.1110 48 FE2 3d0 0.1258 -0.1235 -0.0946 0.0465 -0.0423 -0.1017 -0.0502 0.0119 0.1548 -0.0098 49 FE2 3d1+ 0.0162 0.1056 -0.0951 -0.0080 0.0518 0.0071 0.0354 -0.1353 -0.0179 -0.0038 50 FE2 3d1+ -0.0099 -0.2513 0.2288 0.0140 -0.2317 -0.0362 -0.1904 0.3568 0.0662 0.0073 51 FE2 3d1+ -0.0412 -0.0652 0.0105 0.0263 0.0395 0.0336 0.0839 -0.4094 -0.0685 0.0039 52 FE2 3d2+ -0.1023 -0.0907 0.0839 0.0162 0.0834 0.0177 0.0938 0.1933 -0.0010 0.0010 53 FE2 3d2+ 0.2131 0.1741 -0.1639 -0.0350 -0.2483 -0.0524 -0.2797 -0.3978 0.0156 -0.0032 54 FE2 3d2+ -0.0175 0.0285 0.0355 -0.0195 0.0699 0.0110 0.1215 0.3191 0.0434 0.0027 55 FE2 4f0 -0.0042 0.0245 0.0235 0.0410 0.0007 0.0204 -0.0037 -0.0014 0.0088 -0.0306 56 FE2 4f1+ 0.0081 0.0057 -0.0061 -0.0004 0.0283 -0.0006 0.0033 -0.0031 -0.0026 -0.0021 57 FE2 4f2+ 0.0044 -0.0096 0.0063 0.0024 0.0348 0.0027 0.0171 0.0316 -0.0002 -0.0002 58 FE2 4f3+ 0.0039 -0.0043 -0.0055 -0.0144 0.0006 0.0091 -0.0027 0.0012 -0.0174 0.0168 59 H1 1s 0.1746 -0.0750 0.1080 -0.0120 0.0555 -0.1519 0.0370 -0.0453 -0.0152 -0.0089 60 H1 1s 0.0271 -0.0971 0.0741 0.0262 0.0338 0.0084 0.0100 -0.0131 0.0603 0.1339 61 H23 1s 0.0643 0.1823 -0.0174 -0.0526 -0.0802 -0.2913 0.0630 0.0348 -0.0129 -0.0220 62 H23 1s -0.1981 0.1115 -0.0274 0.0246 -0.0140 -0.0103 0.0317 0.0073 0.1063 0.2929 63 O1 1s -0.2397 0.2156 -0.3205 0.1193 0.4347 0.1571 0.0236 0.1015 -0.0744 0.3175 64 O1 1s -0.0819 0.0420 -0.0542 0.0260 0.5746 0.1931 -0.0199 0.0945 -0.0566 0.5149 65 O1 2px 0.0738 0.0220 0.0035 0.0127 0.1197 -0.0460 0.0230 0.0110 -0.0056 0.0841 66 O1 2px -0.2512 0.1385 -0.2230 -0.0067 -0.3758 0.1616 -0.0596 0.0714 0.0015 -0.3174 67 O1 2px 0.1570 0.1720 -0.0189 -0.1533 -0.0003 0.1061 0.0054 0.0541 -0.0633 -0.1424 68 O1 2pz -0.0414 -0.1413 -0.0757 -0.0451 0.0956 -0.0037 0.0092 0.0094 -0.0300 -0.0256 69 O1 2pz 0.0733 0.1472 0.2142 0.0649 -0.1417 0.0115 -0.0373 -0.0689 0.0282 0.1183 70 O1 2pz 0.1524 0.1391 0.1646 -0.1303 0.1455 0.0325 0.1141 0.0570 0.2517 -0.1533 71 O1 3d0 0.0233 0.0597 0.0312 -0.2277 -0.4792 0.4637 0.2540 0.0879 -0.1052 0.1127 72 O1 3d1+ 0.0292 -0.0785 0.0791 0.0679 0.1649 -0.0495 0.0576 -0.1143 -0.1439 -0.0877 73 O1 3d2+ 0.4334 -0.1470 0.3307 -0.1926 -0.1902 -0.0735 0.1855 -0.0362 -0.0455 0.0387 74 O23 1s -0.2146 -0.4487 0.1333 0.2415 -0.4016 0.3149 -0.1530 -0.0577 -0.0826 0.6127 75 O23 1s -0.2822 -0.0411 0.1004 -0.0172 -0.5269 0.4138 -0.1274 -0.0245 -0.0377 0.9518 76 O23 2px -0.0195 -0.0383 -0.0125 0.0107 0.1714 0.0326 -0.0385 0.0624 0.0004 -0.0802 77 O23 2px 0.0599 0.1480 0.0476 -0.0629 -0.3741 -0.1322 0.1020 -0.0602 0.0256 0.2944 78 O23 2px -0.0766 -0.0081 -0.0725 0.1571 0.2161 -0.0719 0.1744 0.1326 0.0207 0.1705 79 O23 2py 0.1082 -0.0199 -0.0678 -0.0224 0.0437 0.0785 0.0078 -0.0231 -0.0065 -0.1582 80 O23 2py -0.2596 0.3707 0.0610 -0.0879 -0.2331 -0.2908 0.0179 0.1199 0.0677 0.5564 81 O23 2py -0.3270 -0.0340 -0.0861 0.2097 -0.0946 -0.1775 0.0438 -0.0681 0.0972 0.2772 82 O23 2pz -0.0218 -0.1619 -0.2657 -0.1107 -0.1008 -0.0005 -0.0085 -0.0108 -0.0359 -0.0449 83 O23 2pz -0.0475 0.3867 0.3994 0.1292 0.1530 0.0172 0.0276 0.0864 0.0252 0.1920 84 O23 2pz 0.1672 0.2411 0.1235 -0.1258 -0.0235 0.1355 0.1530 -0.1844 0.4225 -0.3254 85 O23 3d2- 0.0317 0.4978 0.0190 -0.3802 -0.1451 -0.2120 -0.0480 -0.1344 -0.0449 0.0439 86 O23 3d1- 0.0335 -0.0556 0.0274 -0.1307 0.0515 0.0685 -0.1735 -0.6098 0.1822 0.1590 87 O23 3d0 0.2238 0.0509 0.0654 -0.4391 0.5201 0.6009 -0.5265 -0.0479 -0.1302 0.2190 88 O23 3d1+ 0.0828 -0.0468 0.0248 -0.0796 0.2304 0.1137 0.3737 0.8433 0.1192 0.0448 89 O23 3d2+ -0.3106 -0.2267 -0.0303 0.2201 -0.5924 0.1765 0.1142 -0.2812 -0.0003 -0.0773 90 N12 1s 0.1316 0.0281 -0.1170 0.1019 -0.0179 0.0296 -0.0010 0.0094 -0.0019 0.0101 91 N12 2px -0.2169 -0.0638 0.1869 -0.1485 0.0452 -0.0538 -0.0103 -0.0215 -0.0021 -0.0378 92 N12 2px 0.4920 0.0355 -0.3690 0.2131 -0.0342 0.1221 -0.0738 0.0629 0.0304 -0.0274 93 N12 2py -0.3633 -0.1102 0.3189 -0.2538 0.0636 -0.0892 -0.0167 -0.0406 -0.0029 -0.0592 94 N12 2py 0.8362 0.0315 -0.6679 0.4079 -0.0800 0.2804 0.0639 0.0353 -0.0084 -0.0624 95 N12 2pz -0.3099 -0.0842 0.2944 -0.2046 0.0612 -0.0368 -0.0222 -0.0346 0.0011 -0.0434 96 N12 2pz 0.6914 -0.0536 -0.6971 0.5394 -0.0310 0.3113 -0.1001 0.0697 -0.0327 0.0107 97 N3 1s 0.0238 -0.0706 0.0284 0.0470 0.0138 0.0067 -0.0090 -0.0118 -0.0012 0.0046 98 N3 2px 0.0388 -0.1159 0.0516 0.0803 0.0255 0.0258 -0.0247 -0.0183 0.0025 0.0140 99 N3 2px -0.1721 0.2230 -0.0341 -0.0817 -0.0553 -0.0338 0.0453 0.0339 -0.0140 0.0501 100 N3 2pz -0.0770 0.2750 -0.1292 -0.1513 -0.0793 -0.0134 0.0519 0.0562 -0.0020 -0.0413 101 N3 2pz 0.2716 -0.5594 -0.0003 0.3737 0.0440 0.1598 -0.0800 -0.1438 -0.0421 0.0064 102 N45 1s -0.0018 0.0019 -0.0087 -0.0180 0.0488 -0.0098 0.0953 -0.0484 -0.1922 0.0245 103 N45 2px 0.0100 0.0226 0.0115 0.0339 -0.0681 0.0107 -0.1463 0.0405 0.2548 -0.0388 104 N45 2px -0.0176 0.0124 -0.0196 0.0397 0.1665 -0.0683 0.2323 -0.3326 -0.5973 0.0677 105 N45 2py -0.0079 0.0020 0.0502 0.0641 -0.0952 0.0290 -0.2130 0.1405 0.4510 -0.0655 106 N45 2py -0.0220 0.0476 0.0055 0.0381 0.2113 -0.1037 0.5061 -0.0359 -0.9276 0.1163 107 N45 2pz 0.0036 0.0268 0.0209 -0.0048 0.0771 -0.0246 0.1686 -0.0790 -0.3778 0.0369 108 N45 2pz 0.0665 -0.0410 -0.0033 0.0550 -0.2200 0.0046 -0.4203 0.2914 0.9397 -0.1686 109 N6 1s 0.0122 -0.0091 0.0022 -0.0100 -0.0604 -0.0390 -0.1190 0.0702 -0.0628 0.0067 110 N6 2px 0.0211 -0.0397 -0.0038 -0.0364 -0.1514 -0.1098 -0.3254 0.2032 -0.1706 0.0223 111 N6 2px -0.0560 0.0421 -0.0320 -0.0236 0.3857 0.2773 0.7672 -0.3644 0.3737 -0.0408 112 N6 2pz 0.0240 0.0035 0.0134 -0.0051 -0.1075 -0.0795 -0.2297 0.1286 -0.1381 0.0081 113 N6 2pz -0.0302 -0.0071 -0.0281 0.0439 0.2497 0.1522 0.5064 -0.3907 0.2885 -0.0629 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0024 0.0022 0.0021 0.0020 0.0020 0.0020 0.0019 0.0019 1 FE1 1s -0.0670 -0.0129 -0.0129 0.0035 0.0050 -0.0060 0.2102 0.0035 0.0200 0.3260 2 FE1 1s -0.2783 -0.0535 -0.0533 0.0151 0.0202 -0.0453 0.9070 0.0149 0.0885 1.4438 3 FE1 1s 0.2360 0.0397 0.0386 -0.0115 -0.0120 0.1423 -0.7854 -0.0117 -0.0863 -1.3996 4 FE1 1s -0.3560 0.0614 0.0719 -0.0374 -0.0536 -0.8168 -0.3887 -0.0122 0.0376 0.5417 5 FE1 1s -1.3626 -0.0044 -0.0062 -0.0016 -0.1226 0.1698 -0.9523 -0.0311 -0.0624 -0.8082 6 FE1 1s -0.0794 -0.0070 -0.0056 0.0009 0.0040 -0.0074 -0.1021 -0.0051 -0.0020 -0.0364 7 FE1 2px 0.0005 -0.0342 -0.0192 0.0041 0.0604 0.0005 -0.0005 -0.0018 -0.0007 0.0008 8 FE1 2px 0.0059 -0.3898 -0.2072 0.0384 0.7155 0.0068 -0.0054 -0.0166 -0.0104 0.0112 9 FE1 2px -0.0069 0.4869 0.2871 -0.0322 -0.9479 -0.0085 0.0049 0.0309 0.0103 -0.0155 10 FE1 2px 0.0129 -0.6179 -0.0916 -0.1102 0.2492 -0.0084 0.0562 -0.2474 0.0482 0.0069 11 FE1 2px -0.0040 -0.1215 0.0173 -0.0054 0.0114 -0.0055 -0.0023 -0.0195 0.0159 0.0009 12 FE1 2pz -0.0167 -0.0014 0.0004 -0.0025 0.0031 -0.0320 0.0225 0.0013 0.0009 0.0144 13 FE1 2pz -0.1863 -0.0169 0.0047 -0.0319 0.0375 -0.3962 0.2637 0.0153 0.0110 0.1756 14 FE1 2pz 0.2423 0.0228 -0.0047 0.0414 -0.0526 0.5347 -0.3940 -0.0226 -0.0161 -0.2571 15 FE1 2pz 0.0357 -0.1069 -0.0720 0.0027 0.1115 -0.1466 1.3243 0.0559 0.0409 0.6171 16 FE1 2pz 0.3248 0.0211 0.0146 -0.0020 0.0064 0.0141 0.2836 0.0115 0.0121 0.1641 17 FE1 3d0 0.0196 0.0002 -0.0012 0.0010 0.0088 -0.0355 0.0458 0.0001 0.0037 0.0506 18 FE1 3d0 -0.1228 0.0032 0.0025 0.0012 -0.0357 0.1551 -0.1773 -0.0019 -0.0140 -0.1847 19 FE1 3d0 0.0834 0.0019 0.0090 0.0018 0.0466 0.0078 -0.3844 -0.0224 -0.0057 -0.1010 20 FE1 3d1+ -0.0008 0.1089 0.0223 0.0670 -0.0122 -0.0064 0.0154 -0.0034 -0.0044 0.0106 21 FE1 3d1+ 0.0003 -0.2447 -0.1037 -0.1644 0.1879 0.0175 -0.0448 0.0288 0.0035 -0.0221 22 FE1 3d1+ -0.0344 0.2956 -0.0322 0.1793 0.0270 -0.0612 0.0872 0.0542 -0.0361 0.0969 23 FE1 3d2+ -0.0033 0.1898 0.0557 0.0835 0.0452 -0.0016 0.0062 -0.0115 0.0054 0.0057 24 FE1 3d2+ 0.0117 -0.5604 -0.1301 -0.2603 -0.2736 0.0044 -0.0154 0.0110 -0.0097 -0.0243 25 FE1 3d2+ -0.0153 0.3160 -0.1352 0.1281 -0.1209 -0.0398 0.0376 -0.1413 0.0055 0.0565 26 FE1 4f0 0.0283 -0.0393 -0.0542 0.0323 -0.0164 -0.3136 -0.0972 -0.0027 0.0011 -0.0035 27 FE1 4f1+ -0.0148 -0.2117 -0.4267 0.8145 -0.2498 -0.0046 -0.0012 -0.0284 -0.0056 -0.0080 28 FE1 4f2+ 0.0024 -0.1439 -0.0199 -0.2458 -0.5965 -0.0185 0.0586 -0.2032 0.0283 0.0132 29 FE1 4f3+ -0.1325 -0.0154 -0.0151 0.0028 -0.0077 0.7912 0.2989 0.0044 -0.0067 -0.0691 30 FE2 1s 0.3084 0.0023 -0.0043 0.0053 -0.0038 0.0549 -0.0088 -0.0019 -0.0013 0.0126 31 FE2 1s 1.2638 0.0093 -0.0172 0.0215 -0.0149 0.2325 -0.0360 -0.0082 -0.0053 0.0575 32 FE2 1s -0.9792 -0.0066 0.0114 -0.0156 0.0079 -0.1936 0.0196 0.0068 0.0043 -0.0607 33 FE2 1s -0.8631 -0.0216 0.0242 -0.0163 0.0008 -0.1547 0.2186 0.0116 -0.0078 -0.0110 34 FE2 1s 1.8570 0.0055 -0.0100 0.0142 0.1163 0.1329 0.9904 0.0275 0.0620 0.7592 35 FE2 1s 0.0629 0.0035 0.0011 -0.0018 0.0008 -0.0227 0.1227 0.0067 0.0024 0.0511 36 FE2 2px 0.0006 0.0257 -0.0711 -0.0279 0.0072 0.0006 -0.0018 0.0183 -0.0017 0.0001 37 FE2 2px 0.0066 0.2889 -0.8011 -0.3277 0.0815 0.0073 -0.0211 0.2102 -0.0210 0.0006 38 FE2 2px -0.0088 -0.3422 0.9469 0.4014 -0.1004 -0.0099 0.0284 -0.2845 0.0269 -0.0008 39 FE2 2px -0.0300 0.2408 -0.2680 -0.1871 -0.0197 0.0063 -0.0332 0.3976 -0.0384 0.0034 40 FE2 2px 0.0189 0.0036 -0.0783 -0.0124 -0.0046 0.0016 0.0007 -0.0043 -0.0119 -0.0008 41 FE2 2pz 0.0451 -0.0007 0.0007 0.0011 0.0009 0.0156 0.0145 0.0000 0.0011 0.0136 42 FE2 2pz 0.5027 -0.0076 0.0076 0.0125 0.0089 0.1817 0.1717 -0.0002 0.0128 0.1557 43 FE2 2pz -0.5880 0.0093 -0.0105 -0.0145 -0.0149 -0.2295 -0.2340 -0.0002 -0.0181 -0.2187 44 FE2 2pz 0.5195 -0.0232 -0.0158 -0.0010 0.0715 0.1636 0.8490 0.0305 0.0415 0.4771 45 FE2 2pz 0.3348 -0.0134 -0.0062 0.0026 0.0422 -0.0349 0.3511 0.0132 0.0136 0.2069 46 FE2 3d0 0.0111 0.0035 0.0061 0.0009 -0.0038 0.0173 0.0018 0.0000 -0.0017 -0.0183 47 FE2 3d0 -0.0350 -0.0101 -0.0165 -0.0051 0.0159 -0.0490 0.0516 0.0028 0.0057 0.0676 48 FE2 3d0 -0.0605 -0.0183 0.0105 0.0127 0.0321 -0.0907 0.3853 0.0096 0.0151 0.1856 49 FE2 3d1+ -0.0047 0.0302 -0.1561 -0.0378 0.0168 -0.0018 -0.0003 0.0004 -0.0070 0.0014 50 FE2 3d1+ 0.0194 -0.0838 0.4284 0.1153 -0.0707 0.0059 0.0014 -0.0069 0.0164 -0.0052 51 FE2 3d1+ -0.0234 0.0733 -0.0403 0.0168 0.0006 -0.0212 0.0121 0.1557 -0.0220 0.0345 52 FE2 3d2+ -0.0027 0.1171 -0.0785 -0.0197 -0.0033 0.0012 -0.0014 0.0106 0.0137 -0.0014 53 FE2 3d2+ 0.0104 -0.2834 0.2217 0.0595 -0.0062 -0.0044 0.0070 -0.0328 -0.0353 0.0056 54 FE2 3d2+ 0.0180 0.1317 -0.0884 -0.0385 -0.0064 0.0318 -0.0411 0.0588 0.0047 -0.0389 55 FE2 4f0 -0.0370 0.0047 0.0051 -0.0026 -0.0245 0.2185 -0.6984 -0.0532 0.0221 0.2133 56 FE2 4f1+ -0.0003 0.0205 -0.1002 -0.0450 0.1065 -0.0074 0.0316 -0.6766 0.6844 -0.0690 57 FE2 4f2+ -0.0018 0.0559 -0.0719 -0.0400 0.0683 -0.0072 0.0222 -0.6599 -0.7213 0.0344 58 FE2 4f3+ 0.0123 -0.0013 -0.0008 0.0013 0.0030 -0.1102 0.2440 0.0246 -0.0551 -0.7222 59 H1 1s 0.0305 -0.0770 -0.0456 -0.0866 0.0674 0.0120 0.0240 -0.0109 0.0048 0.0228 60 H1 1s 0.0189 0.0053 -0.0672 0.0946 -0.0185 0.0002 0.0532 -0.0335 0.0201 -0.0222 61 H23 1s 0.0555 0.0768 0.0414 0.0913 -0.0640 0.0156 0.0638 0.0125 -0.0002 0.0508 62 H23 1s 0.0610 -0.0420 0.0277 -0.0802 0.0443 0.0504 0.0308 0.0380 -0.0291 -0.0995 63 O1 1s 0.0545 0.2536 -0.2294 0.0485 0.3016 0.1813 -0.0077 0.0486 -0.0212 -0.0399 64 O1 1s 0.0413 0.4521 -0.1750 0.1182 0.4599 0.2779 0.0292 0.0966 -0.0498 -0.1149 65 O1 2px 0.0697 0.0037 -0.1120 -0.0229 0.0704 0.0468 0.0412 0.0016 -0.0013 0.0213 66 O1 2px -0.1264 -0.0483 0.2970 0.0378 -0.3063 -0.1492 -0.1460 0.0051 0.0006 -0.0052 67 O1 2px -0.0877 0.0560 0.1885 0.0172 -0.0515 -0.0362 -0.0735 0.0121 -0.0197 -0.0413 68 O1 2pz 0.0920 0.0116 -0.0994 -0.0585 -0.0139 -0.0508 0.0354 -0.0369 0.0132 0.0339 69 O1 2pz -0.1535 0.0877 0.2298 0.1363 0.0964 0.1729 -0.0846 0.1316 -0.0308 -0.0964 70 O1 2pz 0.3074 0.0456 -0.1240 -0.0919 -0.0367 0.0701 -0.1348 0.0643 0.0024 -0.0449 71 O1 3d0 0.0507 0.3429 -0.0848 0.1639 -0.0133 -0.0031 -0.1167 -0.0387 0.0166 -0.0556 72 O1 3d1+ 0.2954 0.1279 -0.2837 -0.2312 -0.2740 -0.0841 -0.0099 0.0454 -0.0022 -0.0508 73 O1 3d2+ 0.1860 -0.0320 -0.1977 -0.0808 0.2188 0.0423 0.0517 0.0316 -0.0032 0.1027 74 O23 1s 0.1413 -0.3105 0.1808 -0.0064 -0.2762 0.3572 0.0069 -0.0594 0.0110 -0.1080 75 O23 1s 0.1322 -0.5494 0.0899 -0.0613 -0.3988 0.5383 0.1121 -0.1007 0.0218 -0.2678 76 O23 2px -0.0730 0.0866 -0.0409 -0.0243 0.1059 -0.0424 -0.0427 0.0307 0.0090 -0.0208 77 O23 2px 0.1396 -0.2360 0.0675 0.0203 -0.3579 0.1339 0.1612 -0.0535 -0.0260 0.0029 78 O23 2px 0.0832 0.3912 0.0364 0.1270 -0.1006 0.0513 0.0629 -0.0397 -0.0236 0.0272 79 O23 2py -0.1280 -0.0310 -0.0855 -0.0313 0.0205 -0.0934 -0.0571 -0.0166 -0.0085 -0.0165 80 O23 2py 0.2496 0.0150 0.2211 0.0852 -0.1286 0.2861 0.2422 0.0507 0.0064 -0.0489 81 O23 2py 0.1402 -0.2067 0.1272 -0.0406 -0.0019 0.0793 0.1326 0.0497 -0.0055 0.0446 82 O23 2pz 0.1920 -0.0080 0.1063 0.0615 0.0125 -0.1003 0.0671 0.0388 -0.0057 0.0773 83 O23 2pz -0.3136 -0.1066 -0.2507 -0.1352 -0.0847 0.3340 -0.1387 -0.1374 0.0102 -0.2182 84 O23 2pz 0.5614 -0.0197 0.1280 0.0961 0.0623 0.0123 -0.0796 -0.0822 0.0070 0.1015 85 O23 3d2- 0.3243 -0.3898 0.0402 -0.0272 -0.2247 0.0488 0.1128 -0.0152 -0.0118 0.1843 86 O23 3d1- -0.5385 0.2928 -0.1800 -0.1043 -0.1537 0.1371 0.0277 -0.0182 0.0009 0.0756 87 O23 3d0 0.1358 -0.3400 0.0899 -0.1575 -0.0184 0.0068 -0.2739 0.0239 -0.0273 -0.1243 88 O23 3d1+ -0.2941 -0.2737 -0.2744 -0.2707 -0.3240 0.0775 -0.0057 0.1231 0.0131 0.0416 89 O23 3d2+ -0.1734 -0.7555 -0.3007 -0.2423 0.1007 -0.0174 -0.1162 0.0303 -0.0614 -0.1326 90 N12 1s -0.0011 0.0110 0.0044 0.0024 -0.0316 0.0214 -0.0308 -0.0008 -0.0015 -0.0249 91 N12 2px 0.0052 -0.0548 -0.0272 -0.0192 0.0743 -0.0455 0.0562 -0.0045 0.0050 0.0640 92 N12 2px -0.0059 -0.1154 0.0909 -0.0350 0.0223 -0.0236 0.0326 0.0256 0.0053 0.0537 93 N12 2py 0.0065 0.0076 -0.0001 0.0056 0.1105 -0.0800 0.1020 -0.0022 0.0100 0.1127 94 N12 2py -0.0305 0.0503 -0.0687 0.0273 -0.0165 -0.0887 0.1093 -0.0296 0.0037 0.1540 95 N12 2pz -0.0151 -0.0321 -0.0185 -0.0106 0.0852 -0.0767 0.1121 -0.0003 0.0094 0.1075 96 N12 2pz -0.0221 -0.0936 -0.0205 -0.0172 -0.0253 -0.0399 0.1312 -0.0027 0.0188 0.0974 97 N3 1s -0.0002 -0.0118 -0.0059 0.0003 0.0243 0.0129 -0.0187 -0.0010 -0.0004 -0.0154 98 N3 2px -0.0085 -0.0088 -0.0021 0.0022 0.0510 0.0164 -0.0158 -0.0056 -0.0003 -0.0218 99 N3 2px -0.0066 0.0332 0.0131 -0.0013 -0.0095 0.0259 -0.0196 -0.0224 -0.0101 -0.0513 100 N3 2pz -0.0027 0.0402 0.0271 0.0004 -0.1340 -0.0636 0.0790 0.0123 -0.0001 0.0846 101 N3 2pz -0.0202 0.0582 -0.0090 0.0188 0.0175 -0.0133 0.0410 0.0076 -0.0012 0.0374 102 N45 1s -0.0768 -0.0133 0.0315 0.0038 -0.0028 -0.0085 -0.0030 0.0047 -0.0008 0.0016 103 N45 2px 0.0987 0.0213 -0.0845 -0.0256 0.0074 0.0156 -0.0047 0.0130 0.0002 -0.0040 104 N45 2px -0.3087 -0.0628 0.0403 -0.0011 -0.0140 -0.0800 -0.0492 0.0339 0.0164 -0.0144 105 N45 2py 0.1735 0.0667 -0.1063 -0.0172 0.0085 0.0258 -0.0041 0.0005 -0.0012 -0.0053 106 N45 2py -0.4951 0.0282 0.0124 -0.0578 -0.0128 -0.1036 -0.1188 0.0533 -0.0307 -0.0626 107 N45 2pz -0.1323 -0.0412 0.0940 0.0160 -0.0107 -0.0048 0.0054 0.0035 -0.0009 0.0104 108 N45 2pz 0.3985 -0.0110 -0.0062 0.0324 0.0157 0.0336 0.1534 -0.0572 0.0074 0.1133 109 N6 1s -0.0275 0.0089 -0.0255 -0.0042 0.0048 -0.0037 0.0012 -0.0048 0.0005 0.0014 110 N6 2px -0.0738 0.0556 -0.1190 -0.0277 0.0169 -0.0137 0.0057 0.0058 -0.0013 0.0051 111 N6 2px 0.2351 0.0127 -0.0083 -0.0521 -0.0160 0.0698 0.0410 0.0773 -0.0050 0.0190 112 N6 2pz -0.0511 0.0347 -0.0834 -0.0165 0.0150 -0.0020 0.0049 -0.0048 0.0012 0.0064 113 N6 2pz 0.1419 0.0268 -0.0053 -0.0216 -0.0036 0.0055 0.0714 0.0611 0.0122 0.0664 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0018 0.0017 0.0016 0.0012 0.0011 0.0008 0.0007 0.0007 0.0006 1 FE1 1s 0.2865 -0.0317 0.0359 0.2468 -0.0024 0.0046 -0.0575 -0.0020 0.0905 0.0180 2 FE1 1s 1.2756 -0.1439 0.1519 1.1233 -0.0061 0.0085 -0.3158 -0.0137 0.4915 0.0896 3 FE1 1s -1.2537 0.1501 -0.1054 -1.1237 -0.0236 0.0672 0.5161 0.0289 -0.6714 -0.0724 4 FE1 1s 0.7230 -0.1269 -0.5460 0.5629 0.2227 -0.5552 -1.9820 0.2559 0.2114 0.2152 5 FE1 1s -0.2521 -0.1917 -1.6272 2.0613 0.1876 -0.5738 -2.5366 -0.5287 1.3600 -0.5882 6 FE1 1s 0.0014 0.0112 -0.1058 0.1624 -0.0356 0.0825 -0.1452 -0.0211 0.1440 0.0191 7 FE1 2px 0.0001 0.0394 0.0000 0.0038 -0.0006 -0.0074 -0.0007 -0.0067 -0.0011 -0.0034 8 FE1 2px 0.0025 0.4939 -0.0009 0.0490 0.0054 -0.1074 -0.0201 -0.1174 -0.0201 -0.1025 9 FE1 2px -0.0031 -0.7031 0.0002 -0.0691 0.0462 0.1444 0.0456 0.2373 0.0425 0.1956 10 FE1 2px -0.0214 0.8940 0.0325 0.0367 -0.9924 0.6809 -0.2862 0.3639 0.0374 -0.8447 11 FE1 2px 0.0031 0.0178 -0.0036 -0.0056 0.0040 -0.0935 -0.0306 -0.1063 -0.0192 -0.2148 12 FE1 2pz 0.0070 0.0016 -0.0232 -0.0383 0.0014 -0.0021 0.0009 0.0014 -0.0050 0.0006 13 FE1 2pz 0.0843 0.0216 -0.2932 -0.5023 0.0178 -0.0256 0.0420 0.0296 -0.0819 0.0295 14 FE1 2pz -0.1239 -0.0323 0.4258 0.7712 -0.0265 0.0353 -0.0935 -0.0637 0.2147 -0.0583 15 FE1 2pz 0.1998 0.1193 -0.2116 -1.6404 -0.1375 0.4471 1.8217 0.2071 -1.1019 0.2988 16 FE1 2pz 0.0333 0.0066 0.4307 -0.5650 0.0464 -0.0745 0.5003 0.1543 -0.5567 0.0918 17 FE1 3d0 0.0342 0.0149 -0.0249 -0.1128 -0.0184 0.0473 0.1014 0.0027 -0.0049 0.0134 18 FE1 3d0 -0.0965 -0.0571 0.0545 0.5033 0.0598 -0.1598 -0.4614 -0.0206 0.1016 -0.0348 19 FE1 3d0 -0.0992 0.0796 0.3593 0.2876 -0.1650 0.3456 0.2668 -0.0751 0.2440 -0.1136 20 FE1 3d1+ 0.0047 0.0506 -0.0083 -0.0138 -0.0477 0.1089 -0.0280 0.0228 -0.0039 -0.0597 21 FE1 3d1+ -0.0061 -0.1179 0.0185 0.0502 0.2551 -0.5819 0.1487 -0.2526 -0.0061 0.2397 22 FE1 3d1+ 0.0701 0.0090 -0.0991 -0.0926 -0.0155 0.3128 -0.0891 -0.0309 -0.0462 -0.5628 23 FE1 3d2+ 0.0039 0.0923 -0.0056 0.0116 0.0994 -0.1063 0.0245 0.0212 0.0051 -0.0305 24 FE1 3d2+ -0.0194 -0.3008 0.0244 -0.0486 -0.4609 0.5427 -0.1260 0.0267 -0.0060 0.0721 25 FE1 3d2+ 0.0574 0.1472 -0.0790 0.0455 0.1153 -1.5747 0.2117 0.0626 -0.0226 -1.4972 26 FE1 4f0 -0.0352 0.0139 -0.0534 -0.2179 0.0163 -0.0306 0.0277 0.0145 -0.0803 -0.0154 27 FE1 4f1+ -0.0093 0.0319 0.0013 -0.0004 0.0593 0.0180 0.0049 0.0373 0.0089 0.0687 28 FE1 4f2+ -0.0087 0.6683 -0.0007 0.0500 0.0979 -0.0512 0.0032 -0.0230 -0.0049 0.0492 29 FE1 4f3+ -0.0260 0.0108 -0.2521 -0.3107 0.0220 -0.0500 -0.0441 -0.0133 0.0716 -0.0185 30 FE2 1s 0.0372 -0.0101 -0.3071 0.1998 -0.0204 0.0507 0.2804 0.0236 -0.1939 -0.0188 31 FE2 1s 0.1572 -0.0427 -1.3651 0.8768 -0.0963 0.2431 1.4300 0.1265 -1.0251 -0.0970 32 FE2 1s -0.1274 0.0336 1.3499 -0.7958 0.1074 -0.2779 -1.7594 -0.1815 1.3897 0.1120 33 FE2 1s 0.0485 -0.0204 -1.4996 0.0789 -0.0625 0.1983 2.2737 0.3495 -2.0506 0.0905 34 FE2 1s 0.0578 0.1857 2.3575 -2.1838 -0.1235 0.4060 2.0273 0.3385 -1.2247 0.2394 35 FE2 1s 0.0128 -0.0056 0.0423 -0.1758 0.0170 -0.0391 0.2152 0.0166 -0.0531 0.0164 36 FE2 2px 0.0000 -0.0025 0.0003 0.0003 0.0312 0.0110 0.0005 -0.0006 0.0002 0.0035 37 FE2 2px -0.0007 -0.0272 0.0040 0.0039 0.4574 0.1715 0.0106 -0.0295 0.0038 0.0420 38 FE2 2px 0.0008 0.0475 -0.0049 -0.0045 -0.7118 -0.2786 -0.0183 0.0248 -0.0117 -0.1015 39 FE2 2px 0.0002 -0.2540 -0.0120 -0.0184 1.4508 0.7712 0.0702 0.2355 0.0897 0.6063 40 FE2 2px -0.0016 -0.0587 0.0055 -0.0096 -0.1173 -0.0034 0.0331 -0.1063 -0.0023 0.1549 41 FE2 2pz 0.0016 0.0012 0.0483 -0.0131 -0.0007 0.0023 0.0142 0.0017 -0.0120 -0.0010 42 FE2 2pz 0.0236 0.0132 0.5955 -0.1651 -0.0083 0.0279 0.2608 0.0274 -0.2035 -0.0234 43 FE2 2pz -0.0219 -0.0224 -0.8326 0.2681 0.0154 -0.0526 -0.4937 -0.0639 0.4490 0.0429 44 FE2 2pz -0.0265 0.1096 1.3497 -1.5578 -0.0562 0.2672 2.0778 0.4051 -2.3176 0.0771 45 FE2 2pz 0.0146 0.0550 0.3660 -0.5858 -0.0788 0.1977 0.7911 0.0719 -0.1453 0.1290 46 FE2 3d0 -0.0038 -0.0080 0.0009 0.0950 -0.0017 -0.0056 -0.0403 -0.0322 0.1680 -0.0055 47 FE2 3d0 0.0145 0.0294 -0.0351 -0.3703 -0.0019 0.0395 0.2272 0.1351 -0.7005 0.0385 48 FE2 3d0 -0.0702 0.0363 0.2068 -0.3676 -0.0446 0.1262 0.7296 -0.1158 0.3084 -0.0839 49 FE2 3d1+ 0.0011 0.0162 -0.0030 0.0017 -0.1867 -0.1234 0.0102 -0.0141 0.0003 0.0305 50 FE2 3d1+ -0.0040 -0.0663 0.0117 -0.0089 0.5736 0.4189 -0.0360 0.0934 0.0084 -0.0992 51 FE2 3d1+ 0.0319 -0.1506 -0.0529 -0.0355 -0.0534 -0.2189 0.0923 0.3019 0.0649 0.7012 52 FE2 3d2+ -0.0011 0.0302 0.0017 0.0037 -0.0885 -0.0370 0.0043 0.0200 0.0051 -0.0046 53 FE2 3d2+ 0.0043 -0.0859 -0.0062 -0.0144 0.2617 0.1470 -0.0209 -0.0482 -0.0155 0.0258 54 FE2 3d2+ -0.0325 0.0011 0.0555 0.0373 -0.0631 -0.1086 0.0781 0.2119 0.0799 0.1807 55 FE2 4f0 0.5737 0.0525 -0.0129 -0.2577 -0.0071 0.0202 0.0426 -0.0021 0.0048 0.0051 56 FE2 4f1+ -0.0042 -0.1627 -0.0015 -0.0028 0.0795 0.0383 0.0033 0.0660 0.0139 0.0376 57 FE2 4f2+ -0.0067 -0.1152 0.0047 -0.0075 0.0670 0.0353 0.0031 0.0422 0.0090 0.0254 58 FE2 4f3+ 0.6257 0.0098 0.0768 0.0182 0.0005 0.0022 0.0168 0.0044 -0.0353 -0.0060 59 H1 1s 0.0266 0.0752 0.0071 0.0340 0.0605 -0.0881 0.4434 -0.9121 0.1503 0.3337 60 H1 1s -0.0336 -0.1482 -0.0462 -0.1352 -0.1843 0.5636 -0.1111 -0.6534 0.2318 -0.8664 61 H23 1s 0.0549 -0.0741 0.0113 0.0156 -0.1015 0.2044 0.7815 0.7090 0.7221 -0.5573 62 H23 1s -0.1114 0.2021 -0.0541 -0.0945 0.0912 -0.3273 0.4939 0.3946 0.8828 0.9647 63 O1 1s 0.0031 0.1287 0.0753 0.2476 -0.1284 -0.4478 -0.0469 0.0506 0.1538 0.4539 64 O1 1s -0.0328 0.0621 0.0437 0.2465 0.0730 -0.6781 0.1076 0.0725 0.1539 1.1146 65 O1 2px 0.0301 0.0230 0.0015 0.0473 -0.1270 0.0700 0.0125 -0.3350 0.1404 -0.1471 66 O1 2px -0.0503 -0.0659 0.0639 -0.0799 0.1304 0.1649 -0.3179 1.3780 -0.4860 0.2567 67 O1 2px -0.0163 -0.0383 0.0641 0.0008 -0.0169 0.4622 0.0633 0.3806 -0.1363 0.4370 68 O1 2pz 0.0243 0.0458 -0.0121 -0.0941 -0.2107 -0.1262 -0.0483 -0.1346 0.1606 -0.1337 69 O1 2pz -0.0887 -0.1191 0.0766 0.2171 0.7148 0.2093 0.3087 0.3044 -0.5181 0.4822 70 O1 2pz -0.0474 -0.1393 0.4549 -0.0250 0.2992 0.1757 0.5278 -0.2361 0.0407 0.5740 71 O1 3d0 -0.0486 0.0271 0.0663 0.1130 -0.1190 -0.0205 0.0070 -0.3393 0.1339 0.0766 72 O1 3d1+ -0.0313 -0.1695 -0.1900 -0.2684 -0.3939 0.0921 -0.1915 0.0588 0.1402 0.0114 73 O1 3d2+ 0.0930 0.1648 0.0035 0.1439 0.0054 -0.2539 -0.2557 0.4954 -0.0276 -0.0194 74 O23 1s -0.0201 -0.0754 0.1731 0.4102 -0.0472 0.8173 -0.5480 -0.0451 0.2059 -0.1444 75 O23 1s -0.1133 0.0615 0.1278 0.3798 -0.4007 1.4036 -0.7246 0.0060 0.1173 -0.4999 76 O23 2px -0.0323 0.1198 -0.0067 -0.0417 -0.0134 0.2066 -0.1591 -0.0166 -0.2422 0.1666 77 O23 2px 0.0493 -0.3534 -0.0500 0.0278 -0.0680 -0.3345 0.5701 0.1801 0.8343 -0.5373 78 O23 2px 0.0084 -0.0721 -0.0741 0.0262 0.0091 -0.6253 -0.0370 0.3534 0.1904 -0.2193 79 O23 2py -0.0371 -0.0396 -0.0135 -0.1049 -0.0836 -0.1696 -0.1118 -0.2485 -0.4027 -0.3250 80 O23 2py 0.0268 0.1596 -0.0634 0.1317 -0.0304 0.9277 0.5542 1.0086 1.4382 0.8196 81 O23 2py -0.0087 -0.0250 -0.0725 -0.0545 0.0098 0.7984 -0.2676 -0.0189 0.3659 0.4150 82 O23 2pz 0.0563 -0.0480 -0.0293 -0.2048 0.2472 0.0252 -0.0871 0.0247 0.4007 0.0973 83 O23 2pz -0.2047 0.1472 0.1753 0.4437 -0.8452 0.1391 0.4332 0.0068 -1.2410 -0.4101 84 O23 2pz 0.0496 0.2082 0.7094 -0.1607 -0.4094 0.0666 0.6533 0.1577 0.0828 -0.7530 85 O23 3d2- 0.1741 -0.4479 -0.0061 0.1396 -0.0408 0.0616 -0.5342 -0.3919 -0.2837 0.1306 86 O23 3d1- 0.0397 -0.0237 0.3471 0.3934 -0.4576 0.1731 0.1955 0.0731 -0.2259 -0.0620 87 O23 3d0 -0.1051 -0.0490 0.1464 0.2476 0.1354 -0.0304 0.0555 0.2058 0.4371 -0.2111 88 O23 3d1+ 0.0335 -0.4254 0.1912 0.2037 -0.0361 -0.0177 0.1655 0.0552 -0.1229 -0.0056 89 O23 3d2+ -0.1072 -0.3012 0.0114 -0.1086 -0.1512 -0.1437 0.3234 0.1444 0.1463 -0.0313 90 N12 1s -0.0162 -0.0290 0.0107 0.0317 0.0063 -0.0360 -0.0112 0.0004 -0.0138 -0.0169 91 N12 2px 0.0487 0.0695 -0.0347 -0.0494 -0.0175 -0.0205 -0.0665 0.0437 -0.0056 -0.3065 92 N12 2px 0.0263 -0.0804 0.0288 -0.0466 0.0162 0.1749 0.0719 0.0827 -0.0751 0.3311 93 N12 2py 0.0849 0.1010 -0.0601 -0.0924 -0.0072 0.0785 -0.1257 -0.0201 -0.0129 0.1899 94 N12 2py 0.0933 0.0826 -0.0185 -0.0851 -0.0359 -0.2186 0.1673 0.0607 -0.1682 -0.3278 95 N12 2pz 0.0736 0.0710 -0.0477 -0.0951 -0.0323 0.0831 0.1242 -0.0505 0.0300 -0.0400 96 N12 2pz 0.0816 -0.0084 -0.0932 -0.0241 -0.0308 -0.0803 -0.0319 0.0511 0.0507 0.1599 97 N3 1s -0.0107 0.0263 0.0061 0.0190 -0.0007 0.0215 -0.0221 -0.0060 -0.0131 -0.0098 98 N3 2px -0.0202 0.0659 0.0165 0.0195 -0.0619 0.1766 0.0300 0.0721 0.0229 0.1817 99 N3 2px -0.0293 0.0241 -0.0083 0.0648 -0.0064 -0.1415 -0.0059 0.0500 0.1384 -0.0551 100 N3 2pz 0.0650 -0.1489 -0.0397 -0.0772 0.0522 -0.1353 0.0672 0.0487 0.0344 0.0706 101 N3 2pz 0.0386 0.0109 -0.0641 0.0007 0.0464 0.0787 -0.1260 -0.0222 -0.0298 -0.0351 102 N45 1s -0.0027 -0.0064 -0.0435 0.0065 0.0083 0.0024 0.0308 0.0152 -0.0208 0.0044 103 N45 2px 0.0034 0.0009 0.0113 0.0202 0.0541 0.0464 -0.0155 0.0403 -0.0379 0.0050 104 N45 2px 0.0092 -0.0543 -0.4063 0.1603 -0.0706 -0.0430 0.0678 0.0436 0.0753 0.1569 105 N45 2py 0.0065 0.0136 0.0182 0.0359 -0.0008 -0.0001 -0.0278 -0.0340 -0.0722 -0.0253 106 N45 2py -0.0282 -0.0169 -0.6354 0.3227 0.1754 0.1401 0.1186 0.0645 0.1962 0.0005 107 N45 2pz -0.0033 -0.0144 0.0074 -0.0214 0.0111 0.0031 0.0445 0.1201 -0.1925 0.0742 108 N45 2pz -0.0259 0.0666 0.5902 -0.2803 -0.1964 -0.0044 0.0285 -0.1197 0.1849 -0.1506 109 N6 1s -0.0012 0.0083 -0.0184 0.0014 -0.0158 0.0081 0.0100 -0.0079 -0.0153 -0.0005 110 N6 2px -0.0022 0.0197 -0.0049 -0.0228 0.0140 0.0340 0.0026 -0.0256 0.0425 0.0046 111 N6 2px -0.0027 -0.0207 0.3802 -0.1636 0.1569 0.0577 -0.0468 0.1514 -0.0461 0.1332 112 N6 2pz -0.0009 0.0186 0.0048 -0.0111 -0.0120 -0.0010 0.0180 -0.0663 -0.1265 -0.0879 113 N6 2pz -0.0030 -0.0402 0.2524 -0.1388 0.2245 -0.0184 0.0499 0.0261 0.0982 0.0344 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.1345 -0.0746 0.0744 0.0122 0.0318 0.0093 -0.0265 -0.0419 0.0283 0.0528 2 FE1 1s -0.7689 -0.4013 0.3879 0.0715 0.1824 0.0488 -0.1549 -0.2528 0.1651 0.3215 3 FE1 1s 1.2651 0.4719 -0.3479 -0.1216 -0.2661 -0.0692 0.2086 0.3860 -0.1702 -0.4744 4 FE1 1s -3.9971 -0.9212 -0.2876 0.4349 0.9682 -0.4901 -1.0893 -1.7188 0.7371 1.9050 5 FE1 1s 0.2621 -0.0108 1.0086 0.4921 -1.2295 -1.4663 1.0178 1.1349 0.2644 -0.7366 6 FE1 1s -0.0071 -0.1689 0.2877 0.0686 -0.0377 -0.1896 0.0296 0.0126 -0.2553 -0.2128 7 FE1 2px -0.0005 0.0058 0.0033 -0.0044 0.0014 -0.0007 -0.0050 0.0003 -0.0031 0.0021 8 FE1 2px -0.0152 0.1697 0.0840 -0.0020 0.0132 0.0167 -0.1049 -0.0927 0.0689 -0.0928 9 FE1 2px 0.0310 -0.2664 -0.1214 -0.0135 -0.0030 -0.0535 0.2183 0.1608 -0.1558 0.2042 10 FE1 2px -0.0189 -1.5204 -1.2355 0.9157 -0.0737 0.6534 0.1607 0.2754 0.9528 -0.9440 11 FE1 2px -0.0085 0.2386 0.0577 0.3332 0.0681 0.0587 0.1975 -0.2131 0.3855 -0.3038 12 FE1 2pz -0.0012 0.0010 -0.0021 0.0003 -0.0001 -0.0001 0.0007 0.0001 -0.0002 0.0007 13 FE1 2pz -0.0319 0.0207 -0.0806 -0.0090 0.0058 -0.0853 -0.0368 -0.0126 0.0610 0.0356 14 FE1 2pz -0.0118 -0.0473 0.1454 0.0231 -0.0097 0.1461 0.0685 0.0177 -0.1312 -0.0669 15 FE1 2pz 2.0795 -0.0059 0.5309 -0.2873 -0.2038 -0.0509 -0.0560 0.3664 1.0810 0.0794 16 FE1 2pz -0.2087 0.1178 -0.3977 -0.1394 0.3028 0.5403 -0.2377 -0.2670 0.3802 0.3934 17 FE1 3d0 0.0801 -0.0075 0.0263 -0.0122 0.0061 0.0162 -0.0040 -0.0010 -0.0139 -0.0088 18 FE1 3d0 -0.2430 -0.0167 -0.0239 0.0497 -0.0377 -0.1134 0.0037 0.0140 0.0588 0.0035 19 FE1 3d0 -0.2435 -0.1483 0.3602 0.1100 -0.0204 -0.0572 0.1513 -0.1453 -0.4852 0.1674 20 FE1 3d1+ 0.0014 -0.0644 -0.0410 0.0698 -0.0844 0.0245 0.0637 0.0441 0.0076 0.0175 21 FE1 3d1+ 0.0022 0.5473 0.3808 -0.4536 0.3858 -0.1709 -0.4396 -0.2823 -0.0736 -0.0672 22 FE1 3d1+ 0.1537 0.2916 0.4068 0.2229 -0.9418 -0.1656 0.6906 -0.4845 -0.4008 0.5715 23 FE1 3d2+ 0.0217 0.0074 0.0306 -0.0317 -0.0357 -0.0099 -0.0568 -0.0092 -0.0042 -0.0093 24 FE1 3d2+ -0.0774 -0.3043 -0.3186 0.2883 0.1176 0.1000 0.3665 0.1205 0.0457 0.0378 25 FE1 3d2+ 0.3679 -0.5757 0.0777 0.1883 -0.7114 0.0764 -0.4091 -0.3639 0.0017 0.0801 26 FE1 4f0 -0.1146 0.0206 -0.0593 0.0043 0.0154 0.0331 -0.0010 -0.0158 -0.0040 0.0213 27 FE1 4f1+ -0.0086 -0.0051 -0.0181 0.0246 0.0065 0.0113 0.0004 -0.0058 0.0210 -0.0264 28 FE1 4f2+ -0.0155 0.1170 0.0765 -0.0982 0.0181 -0.0289 -0.0184 -0.0014 -0.0239 0.0195 29 FE1 4f3+ -0.1280 0.0194 -0.0596 0.0074 0.0140 0.0265 0.0058 -0.0098 -0.0293 0.0035 30 FE2 1s 0.0188 0.0696 -0.0947 -0.0181 0.0116 0.0661 0.0001 -0.0036 0.0478 0.0453 31 FE2 1s 0.1022 0.3722 -0.5120 -0.0984 0.0630 0.3604 -0.0012 -0.0222 0.2863 0.2709 32 FE2 1s -0.1520 -0.4791 0.6710 0.1290 -0.0746 -0.4375 0.0103 0.0368 -0.4199 -0.3883 33 FE2 1s 0.9146 0.7660 -1.2534 -0.3411 0.3095 0.6893 -0.3695 -0.2031 1.0794 0.6183 34 FE2 1s 0.2223 0.3707 -0.9363 -0.4173 0.6055 1.3076 -0.2417 -0.3249 -1.0767 -0.2343 35 FE2 1s 0.0668 0.1460 -0.2679 -0.0907 0.0611 0.2026 -0.0671 -0.0173 0.2491 0.2174 36 FE2 2px -0.0001 0.0037 0.0022 0.0002 -0.0021 -0.0001 -0.0015 0.0012 0.0009 -0.0010 37 FE2 2px 0.0111 0.0386 0.0270 0.0072 -0.0578 -0.0097 -0.0179 -0.0627 -0.0142 0.0015 38 FE2 2px -0.0156 -0.0866 -0.0540 -0.0300 0.1190 0.0156 0.0317 0.1133 0.0213 0.0045 39 FE2 2px 0.0418 0.4236 0.2607 0.2186 -0.3538 -0.1590 0.1952 -0.3216 -0.3768 0.3215 40 FE2 2px 0.0286 -0.0294 0.0303 -0.2380 0.0274 -0.1199 0.0750 -0.1539 -0.2284 0.2007 41 FE2 2pz -0.0018 0.0023 -0.0032 -0.0003 0.0001 0.0011 0.0002 0.0001 -0.0009 -0.0009 42 FE2 2pz -0.0320 0.0548 -0.0703 -0.0171 0.0040 0.0898 0.0135 -0.0068 0.0560 0.0696 43 FE2 2pz 0.0590 -0.1131 0.1544 0.0330 -0.0054 -0.1601 -0.0243 0.0155 -0.1233 -0.1517 44 FE2 2pz 0.7495 0.4367 -0.6085 -0.2570 0.0558 0.3923 -0.1098 -0.0043 0.6937 0.3942 45 FE2 2pz 0.4394 0.2499 -0.5229 -0.2263 0.1335 0.2631 -0.1679 -0.0662 0.0869 0.2294 46 FE2 3d0 0.0171 0.0235 -0.0449 -0.0051 0.0038 0.0097 -0.0025 -0.0026 0.0124 0.0164 47 FE2 3d0 0.0381 -0.0875 0.1906 0.0038 -0.0206 -0.0409 -0.0031 0.0190 0.0146 -0.0371 48 FE2 3d0 0.7295 0.6524 -1.0583 -0.1529 -0.0418 0.0411 0.0620 0.0767 0.2443 -0.0042 49 FE2 3d1+ 0.0012 0.0158 0.0137 -0.0334 -0.0714 0.0045 -0.0145 -0.0263 -0.0057 -0.0013 50 FE2 3d1+ -0.0010 -0.0902 -0.0745 0.1332 0.3112 -0.0287 0.1475 0.0876 0.0167 0.0239 51 FE2 3d1+ 0.0073 0.5032 0.3789 -0.0333 -1.4114 0.0112 -0.1378 -0.0481 -0.0287 -0.0090 52 FE2 3d2+ 0.0026 0.0451 0.0212 0.0854 0.0679 -0.0049 -0.0439 0.0076 -0.0217 0.0163 53 FE2 3d2+ -0.0115 -0.1940 -0.0986 -0.3089 -0.2508 0.0190 0.1986 0.0202 0.0966 -0.0642 54 FE2 3d2+ 0.0025 0.5173 0.2166 0.7081 0.8201 -0.0675 -0.4125 -0.3433 -0.2957 0.1406 55 FE2 4f0 0.0656 0.0176 -0.0196 -0.0103 -0.0039 -0.0026 0.0002 0.0073 0.0100 -0.0027 56 FE2 4f1+ -0.0019 0.0132 0.0005 0.0252 -0.0344 0.0067 0.0133 -0.0122 0.0033 -0.0046 57 FE2 4f2+ -0.0001 0.0148 0.0016 0.0453 -0.0166 0.0064 -0.0092 0.0140 0.0108 -0.0106 58 FE2 4f3+ -0.0186 0.0025 -0.0030 0.0028 -0.0031 0.0000 0.0065 0.0017 -0.0069 -0.0046 59 H1 1s -0.4103 -0.2025 -0.0766 0.4198 -0.3404 -0.1596 -0.1937 -0.0100 0.0660 -0.1379 60 H1 1s 0.3686 0.7294 1.4528 -0.8727 0.1527 0.9077 -0.4402 -0.1003 -0.1032 -0.1585 61 H23 1s -0.8529 0.0695 0.1694 -0.3150 0.0468 -0.6642 0.1917 0.1717 -0.0146 -0.0211 62 H23 1s 1.1660 -1.4935 1.0742 0.6531 0.0834 2.0301 1.1397 0.6811 -0.0996 -0.2060 63 O1 1s 0.5761 0.1847 0.1662 -0.2659 0.3716 -0.7020 0.2794 -0.0966 -0.3105 0.1950 64 O1 1s 1.1732 0.4938 0.4745 -0.6141 0.7780 -1.5177 0.6699 -0.1912 -0.6777 0.5163 65 O1 2px 0.0704 0.1420 0.3893 -0.1809 -0.0104 0.1483 -0.1939 -0.0553 0.0070 -0.0478 66 O1 2px -0.4438 -0.6747 -1.6080 0.7026 0.0467 -0.2824 0.8135 0.2452 0.0606 0.2364 67 O1 2px -0.2901 -0.2392 -0.4658 -0.2039 0.2723 -0.0823 0.0486 0.0135 0.1961 0.4414 68 O1 2pz 0.0282 -0.1599 -0.2290 -0.1308 0.0842 0.0556 0.0238 0.0601 -0.2139 0.0582 69 O1 2pz 0.0436 0.6951 0.7614 0.1761 -0.2578 -0.2325 -0.1638 -0.2090 0.5871 -0.1334 70 O1 2pz 0.0188 -0.0553 -0.4231 -0.6693 1.0379 0.2593 -0.0674 0.3249 -1.9541 0.5853 71 O1 3d0 -0.2167 -0.0391 -0.0031 0.0294 -0.1031 -0.0078 -0.0381 0.0937 -0.0135 -0.0550 72 O1 3d1+ -0.0820 -0.1250 -0.0125 0.1633 -0.0141 0.0002 0.0493 -0.0106 0.0870 -0.0543 73 O1 3d2+ 0.2349 0.1336 0.0249 -0.2087 0.1079 -0.0228 -0.0038 0.0307 -0.0134 -0.0389 74 O23 1s 0.9824 -0.2261 -0.2604 0.2476 -0.4720 -0.6013 -0.6369 -0.0523 0.1649 -0.5208 75 O23 1s 2.0268 -0.5813 -0.5156 0.5350 -1.0696 -1.1592 -1.3720 0.0166 0.6027 -1.1820 76 O23 2px -0.2379 0.1874 -0.2179 -0.3202 -0.2137 -0.0694 -0.2525 0.2430 0.0447 -0.0606 77 O23 2px 0.8531 -0.6991 0.7717 0.8277 0.4902 0.1873 0.8943 -0.5309 -0.1331 0.1156 78 O23 2px 0.2120 -0.2469 0.4058 -0.5684 -0.3235 0.0306 -0.3368 1.2997 -0.6126 -0.0342 79 O23 2py -0.1482 0.3859 -0.2407 0.0320 0.0705 -0.3082 -0.1623 -0.3220 -0.0653 0.0771 80 O23 2py 0.7730 -1.5396 0.7905 0.1069 -0.3613 0.9107 0.7842 1.3320 0.3649 -0.5292 81 O23 2py 0.3104 -0.1486 0.1787 0.1287 -0.1629 0.1137 1.1089 0.4158 -0.3003 -0.7376 82 O23 2pz -0.0059 0.3753 -0.1440 0.0970 -0.0064 0.1321 0.0026 -0.0332 -0.0890 -0.2681 83 O23 2pz 0.2375 -1.1383 0.1622 -0.1221 -0.0372 -0.2982 0.1433 0.2200 0.4015 0.7578 84 O23 2pz 0.0172 0.7070 -0.5072 0.4655 -0.5294 1.4101 0.3254 -0.2999 -0.7200 -1.8463 85 O23 3d2- 0.4018 0.0296 -0.0862 0.0686 0.0101 0.0435 0.0531 -0.0269 -0.0975 0.0554 86 O23 3d1- 0.0645 0.0789 -0.2082 0.1334 0.0365 0.1545 0.1270 0.0338 0.0484 -0.0704 87 O23 3d0 -0.3702 -0.0100 0.0589 0.0393 0.0111 -0.1072 0.1223 -0.0229 -0.0933 -0.0349 88 O23 3d1+ 0.0698 0.0149 -0.0922 0.0021 -0.1534 0.0801 0.0221 0.0844 0.0663 -0.0749 89 O23 3d2+ -0.2410 0.0949 0.1550 -0.2225 0.1808 -0.1223 0.0579 -0.0269 -0.0978 0.1411 90 N12 1s 0.0024 0.0094 0.0241 0.0132 -0.0102 0.0008 0.0175 0.0122 -0.0197 -0.0090 91 N12 2px -0.0971 -0.3007 -0.2670 0.0966 -0.1975 0.2683 -0.3495 -0.0078 0.0602 -0.0188 92 N12 2px -0.1740 -0.0577 0.0375 -0.1209 0.1596 0.1001 -0.5399 0.0176 0.3262 -0.2515 93 N12 2py -0.3196 0.2473 -0.1092 -0.0779 0.2394 0.1865 0.2375 -0.0662 0.0402 0.1389 94 N12 2py -0.0516 -0.3112 0.1894 0.0852 -0.0292 -0.0032 -0.0026 -0.4500 0.0500 0.3709 95 N12 2pz 0.2886 0.0238 0.1933 0.0349 -0.1749 -0.3060 0.1196 0.1617 -0.1125 -0.1217 96 N12 2pz 0.1971 -0.0886 -0.0675 -0.0324 0.1034 -0.1743 -0.2773 0.2400 0.0111 -0.2975 97 N3 1s -0.0131 -0.0063 -0.0035 0.0041 -0.0176 0.0168 0.0224 0.0190 0.0094 -0.0076 98 N3 2px 0.0595 -0.1717 -0.0866 -0.0804 0.1895 -0.0277 -0.2926 -0.2724 -0.1200 -0.1496 99 N3 2px 0.1631 -0.1085 -0.2105 -0.1057 0.0587 0.0296 -0.3025 -0.2632 -0.1059 -0.2642 100 N3 2pz 0.0076 -0.0580 -0.0547 -0.0540 0.1114 0.0067 -0.2024 -0.1255 -0.0456 -0.0981 101 N3 2pz 0.0131 -0.0004 -0.0202 0.0360 -0.0727 -0.0410 0.1165 -0.2683 -0.1115 0.0877 102 N45 1s 0.0224 0.0246 -0.0037 0.0010 -0.0043 0.0081 -0.0044 -0.0055 -0.0052 -0.0144 103 N45 2px -0.0748 0.0926 0.1198 0.3110 0.0933 0.0504 -0.3486 0.3569 -0.5376 0.2472 104 N45 2px 0.0404 0.1769 -0.0627 -0.0155 -0.5228 0.1070 -0.3290 0.5117 -0.2662 0.2378 105 N45 2py -0.1178 -0.1536 0.0573 -0.2044 -0.1681 0.0390 0.3037 -0.3828 -0.2769 -0.3443 106 N45 2py 0.1030 0.3319 -0.2159 0.2139 0.2229 0.0809 0.0605 -0.4898 -0.1095 -0.1322 107 N45 2pz -0.1205 0.0207 0.1566 0.0592 -0.2596 0.1154 0.0025 -0.2054 -0.5795 -0.1382 108 N45 2pz -0.0777 0.0569 -0.3052 0.0009 0.2406 0.1594 0.1750 -0.1724 -0.7133 -0.2801 109 N6 1s 0.0098 -0.0076 -0.0110 -0.0052 -0.0030 0.0022 0.0107 -0.0003 -0.0063 0.0065 110 N6 2px 0.0654 0.0256 -0.0817 -0.0785 -0.1358 0.0177 0.0190 -0.1695 0.0423 0.3102 111 N6 2px -0.0761 0.1105 0.2085 0.2088 -0.0953 0.0215 -0.1651 -0.1537 -0.1329 0.1629 112 N6 2pz -0.0405 -0.1212 0.0358 -0.0148 0.2846 -0.0477 0.0766 0.2107 0.0312 -0.3674 113 N6 2pz -0.0241 0.1220 -0.0316 0.0258 -0.1428 0.0432 -0.0180 0.2118 -0.0922 -0.4217 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 1 FE1 1s 0.0531 0.1509 0.0711 -0.0058 -0.0040 0.0058 -0.0027 0.0074 -0.0033 0.0041 2 FE1 1s 0.3379 0.9645 0.4664 -0.0373 -0.0312 0.0422 -0.0218 0.0629 -0.0425 0.0101 3 FE1 1s -0.6169 -1.6232 -1.0245 0.0635 0.0574 -0.0827 0.0693 -0.1155 -0.0160 -0.0148 4 FE1 1s 2.3599 6.9198 2.8969 -0.1984 -0.6261 0.0924 0.3835 -0.8392 0.9855 0.0673 5 FE1 1s -1.2842 -4.3223 1.2505 -0.9893 -1.3600 5.6647 9.0292 2.8920 5.3945 -0.3828 6 FE1 1s 0.0627 0.1175 0.2602 -0.0532 -0.1189 0.4247 0.3861 0.3313 0.9001 -0.2870 7 FE1 2px 0.0050 -0.0018 -0.0008 0.0045 0.0066 0.0049 0.0003 -0.0004 0.0014 -0.0191 8 FE1 2px -0.0882 0.0158 0.0222 -0.0650 -0.0382 -0.0298 -0.0027 0.0067 0.0007 -0.0004 9 FE1 2px 0.1876 -0.0379 -0.0403 0.1903 0.1036 0.1220 -0.0057 -0.0492 -0.0084 -0.0140 10 FE1 2px -1.4630 0.4410 0.0715 -2.5162 -0.7727 -1.5694 0.1728 0.8372 0.2377 -0.1873 11 FE1 2px -0.3677 0.1085 -0.0345 -0.5388 0.0609 0.1396 -0.1025 -0.0330 -0.0147 0.5210 12 FE1 2pz 0.0019 0.0039 0.0038 0.0001 -0.0036 0.0019 -0.0020 -0.0059 0.0374 0.0300 13 FE1 2pz -0.0295 -0.0102 -0.1067 -0.0015 0.0245 -0.0199 0.0325 0.0023 -0.1185 -0.0177 14 FE1 2pz 0.0840 0.0622 0.2988 -0.0001 -0.0561 0.0615 -0.0779 0.0223 0.3202 0.0588 15 FE1 2pz -1.4634 -2.8518 -3.4524 -0.0081 0.5491 -0.4410 0.5074 -0.0030 -3.6479 0.0478 16 FE1 2pz 0.0399 0.4703 -0.8804 0.1465 0.3420 -1.4272 -1.4730 -1.2413 -2.1261 0.0950 17 FE1 3d0 0.0074 0.0252 0.0185 0.0038 -0.0027 0.0104 -0.0467 0.0485 0.0313 -0.0116 18 FE1 3d0 -0.0851 -0.1953 -0.1888 -0.0228 0.0007 -0.0543 0.3111 -0.2910 -0.1321 0.0360 19 FE1 3d0 0.8483 1.6743 1.5203 0.2770 -0.3190 0.7305 -2.7097 2.2856 2.9410 0.7821 20 FE1 3d1+ 0.0076 0.0132 -0.0077 0.0183 -0.0520 -0.0252 0.0062 0.0028 -0.0091 0.0106 21 FE1 3d1+ -0.0150 -0.0636 0.0442 0.1308 0.3415 0.2479 -0.0588 -0.0445 0.0433 -0.1084 22 FE1 3d1+ 0.7842 -0.3599 0.1388 1.5872 -1.9671 1.4451 -0.5193 -1.2040 -0.6017 0.0554 23 FE1 3d2+ -0.0116 0.0021 0.0170 0.0659 -0.0543 0.0163 -0.0087 -0.0097 -0.0094 -0.0088 24 FE1 3d2+ 0.0376 0.0096 -0.0912 -0.5082 0.2699 -0.1995 0.0797 0.0876 0.0584 0.0856 25 FE1 3d2+ -0.1204 -0.1205 0.1047 0.6291 -3.2270 -0.8696 -0.0949 0.4506 -0.3524 -0.3336 26 FE1 4f0 0.0439 0.0818 0.1047 -0.0014 0.0025 -0.0151 -0.0101 -0.0209 -0.0038 -0.0017 27 FE1 4f1+ -0.0219 0.0020 0.0014 -0.0038 0.0166 -0.0029 0.0003 0.0083 0.0051 -0.0116 28 FE1 4f2+ 0.0055 -0.0025 0.0066 0.0849 0.0356 0.0659 -0.0107 -0.0364 -0.0069 0.0048 29 FE1 4f3+ 0.0507 0.0859 0.1359 -0.0039 -0.0021 0.0084 -0.0030 0.0101 0.0248 -0.0044 30 FE2 1s 0.0103 0.0234 0.0255 -0.0055 -0.0098 0.0351 0.0609 0.0191 -0.0093 -0.0026 31 FE2 1s 0.0605 0.1433 0.1498 -0.0362 -0.0746 0.2609 0.4732 0.1409 -0.0559 0.0127 32 FE2 1s -0.0719 -0.1698 -0.2071 0.0521 0.0953 -0.3688 -0.6759 -0.2188 0.1350 -0.0171 33 FE2 1s -0.4232 0.1656 -2.0221 -0.2055 -0.3087 0.2691 3.6108 -1.6101 -1.4080 -0.4472 34 FE2 1s 0.7582 1.4702 -0.2420 1.0782 1.8721 -5.9349 -11.0839 -1.9126 -5.1931 0.2794 35 FE2 1s -0.0564 -0.0648 -0.2710 0.0627 0.1017 -0.3753 -0.2648 -0.2717 -0.8902 0.1903 36 FE2 2px -0.0086 0.0029 0.0019 -0.0005 -0.0045 0.0029 -0.0032 -0.0005 -0.0001 -0.0086 37 FE2 2px 0.2479 -0.0650 -0.0322 0.0185 0.0466 0.0005 0.0149 -0.0068 0.0007 0.0044 38 FE2 2px -0.4956 0.1280 0.0648 -0.0414 -0.1054 -0.0073 -0.0323 0.0173 -0.0007 -0.0200 39 FE2 2px 1.9385 -0.5229 -0.2266 0.5187 0.5564 0.4246 0.1000 -0.3198 -0.0688 0.0377 40 FE2 2px 0.6957 -0.2116 -0.0972 -0.2034 0.4038 0.1179 0.0016 -0.1076 0.0530 -0.2699 41 FE2 2pz 0.0002 0.0005 -0.0004 -0.0013 -0.0043 0.0116 0.0283 -0.0004 0.0236 -0.0144 42 FE2 2pz 0.0325 0.0037 0.1306 0.0112 0.0361 -0.0582 -0.1682 0.0297 -0.0774 0.0104 43 FE2 2pz -0.0737 -0.0104 -0.3084 -0.0218 -0.0815 0.1186 0.3873 -0.0958 0.2022 -0.0370 44 FE2 2pz -0.3221 -0.7851 -0.8187 0.0949 0.5361 -1.1663 -1.2468 -0.6047 -2.5995 -0.0215 45 FE2 2pz 0.0770 0.1211 -0.0483 0.3163 0.5403 -1.4368 -2.6842 -0.0723 -2.2260 -0.0820 46 FE2 3d0 0.0133 0.0257 0.0263 -0.0015 -0.0023 0.0196 0.0025 0.0306 -0.0373 0.0188 47 FE2 3d0 -0.1092 -0.1992 -0.2584 0.0154 0.0191 -0.1392 -0.0073 -0.2102 0.1486 -0.0926 48 FE2 3d0 -0.1524 -0.6013 0.2510 -0.1901 0.2389 0.8638 0.5477 1.6735 -3.0686 0.2669 49 FE2 3d1+ 0.0543 -0.0119 -0.0072 -0.0222 -0.0112 0.0169 -0.0064 -0.0083 -0.0069 -0.0059 50 FE2 3d1+ -0.2941 0.0674 0.0414 0.1356 0.0766 -0.0552 0.0255 0.0231 0.0291 0.0336 51 FE2 3d1+ 1.9344 -0.4562 -0.1888 -0.1958 -0.5380 1.2176 -0.4193 -0.8518 -0.2544 -0.1227 52 FE2 3d2+ 0.0201 -0.0147 -0.0004 0.0619 0.0160 -0.0464 0.0257 0.0335 0.0050 -0.0017 53 FE2 3d2+ -0.1058 0.0678 0.0057 -0.3030 -0.0855 0.2619 -0.1416 -0.1887 -0.0322 0.0077 54 FE2 3d2+ 0.3416 -0.1578 -0.0690 1.2109 1.0068 -1.5124 0.7920 1.0502 0.2751 0.0673 55 FE2 4f0 -0.0182 -0.0384 -0.0325 -0.0001 0.0050 0.0050 0.0087 0.0156 -0.0363 -0.0014 56 FE2 4f1+ 0.0178 -0.0039 -0.0013 0.0165 -0.0009 0.0072 0.0000 -0.0054 -0.0031 -0.0011 57 FE2 4f2+ 0.0211 -0.0013 -0.0035 -0.0130 0.0087 0.0001 0.0010 0.0007 0.0029 0.0030 58 FE2 4f3+ 0.0051 -0.0057 0.0344 -0.0009 0.0052 0.0041 -0.0168 0.0205 -0.0086 0.0020 59 H1 1s -0.1316 -0.2862 -0.1670 0.1912 -0.2160 -0.2808 0.1755 -0.0662 -0.0086 -0.3179 60 H1 1s 0.2693 -0.7123 -0.2050 -0.1773 0.5346 0.1807 -0.2577 0.0063 -0.0052 1.1470 61 H23 1s -0.2591 -0.5476 -0.4001 -0.1870 0.2534 0.0149 0.2043 -0.5163 0.0095 0.0589 62 H23 1s -0.6600 -0.9911 -0.1164 0.2377 -0.2157 -0.2700 -0.4417 0.4779 -0.0336 -0.5824 63 O1 1s -0.4541 0.1154 -0.6919 0.5568 0.2225 0.7574 -0.2743 -0.3658 -0.0021 0.0920 64 O1 1s -1.0595 -0.0425 -1.6687 1.6192 0.6372 1.8898 -0.5634 -1.1346 -0.0934 0.0305 65 O1 2px -0.0429 -0.1695 -0.1862 0.0621 -0.0200 -0.0390 0.0532 -0.0550 -0.0349 -0.0186 66 O1 2px 0.3445 1.1433 1.1350 -0.6078 0.0129 -0.0106 -0.2580 0.4459 0.2544 0.0680 67 O1 2px -0.1750 1.3502 0.0978 0.1867 -0.1150 0.4146 0.1791 -0.2704 -0.0960 -0.9765 68 O1 2pz 0.0426 0.0644 -0.0484 -0.1030 -0.0364 -0.1285 0.0204 -0.0214 0.0095 -0.0282 69 O1 2pz -0.0041 -0.3889 0.0420 0.5546 0.2565 0.6527 -0.1044 0.0314 -0.0584 0.1249 70 O1 2pz 1.8164 0.6497 -0.0891 0.0030 2.0104 -2.1269 -1.6439 0.1523 1.4076 -0.1533 71 O1 3d0 -0.0458 -0.0258 0.1187 -0.0343 0.0350 0.0272 0.0146 0.0336 0.0259 -0.0061 72 O1 3d1+ -0.0882 0.1266 0.0342 -0.0948 -0.0377 -0.0083 0.0308 0.0426 0.0369 0.0129 73 O1 3d2+ -0.0298 -0.0313 0.0090 -0.0593 0.0819 0.0756 0.0037 0.0227 -0.0138 -0.0085 74 O23 1s 0.0677 0.0675 -1.6949 -0.4318 -0.4666 -0.6583 -0.0023 0.4897 0.1728 0.1904 75 O23 1s -0.1196 -0.3687 -4.1147 -1.3228 -1.0936 -1.9150 0.2281 0.9829 0.3258 0.4370 76 O23 2px 0.0661 0.1894 0.1915 0.0773 -0.0155 -0.0865 0.0021 0.1341 0.0404 0.0386 77 O23 2px -0.5132 -1.1475 -1.1945 -0.1692 -0.1302 0.1093 0.1463 -0.5855 -0.2683 -0.1842 78 O23 2px -1.1183 -0.8833 0.3458 2.7832 -1.5928 -1.5374 0.2410 0.9982 -0.0428 -0.6494 79 O23 2py 0.1676 0.2144 0.3181 0.0154 -0.0314 0.0995 -0.1076 0.0835 0.0250 -0.0253 80 O23 2py -1.0232 -1.5627 -2.0737 -0.5224 0.2619 -0.6933 0.6424 -0.4733 -0.2304 0.0523 81 O23 2py -0.6007 -1.9652 0.0210 -1.3098 1.4451 0.9036 -0.7937 -0.5662 0.1951 -0.8230 82 O23 2pz 0.0335 0.2008 -0.0473 0.1330 0.0318 0.0073 -0.0350 -0.1834 0.0052 -0.0208 83 O23 2pz -0.3848 -0.8221 -0.0683 -0.6201 -0.2369 -0.1712 0.1368 0.8238 -0.0249 0.1124 84 O23 2pz -0.4426 2.4470 0.8258 0.9393 -1.6888 -1.1735 -5.3626 -1.9374 1.6416 0.2209 85 O23 3d2- -0.0308 -0.0795 0.0160 0.2123 -0.0669 0.0331 0.0508 0.0545 -0.0674 -0.0026 86 O23 3d1- -0.1931 -0.1226 -0.0387 -0.0079 0.0531 -0.1434 -0.0173 -0.0090 -0.0529 0.0360 87 O23 3d0 0.0575 -0.1428 0.2284 0.0120 -0.0222 0.0448 0.0389 0.0489 0.0294 0.0086 88 O23 3d1+ 0.0179 -0.0732 -0.0409 -0.1244 -0.0892 0.0376 -0.0872 -0.0646 -0.0498 -0.0021 89 O23 3d2+ -0.0625 0.0357 0.0176 0.2715 0.0191 0.0664 -0.0293 -0.0703 0.0090 -0.0057 90 N12 1s 0.0177 -0.0681 0.0511 0.0093 0.0052 0.0768 -0.0354 -0.0418 0.1925 0.5951 91 N12 2px -0.0243 -0.0602 -0.1603 0.4056 0.5203 0.4320 -0.0938 -0.0834 0.0579 0.0086 92 N12 2px -0.3282 0.4205 0.0328 0.0321 1.1318 0.4390 -0.4387 0.2652 0.2522 0.2168 93 N12 2py 0.0246 -0.2083 -0.2770 -0.1626 -0.4038 -0.0005 -0.1217 0.1855 0.0480 0.0358 94 N12 2py 0.3173 0.2729 -0.0128 -0.0338 -1.1183 -0.1035 -0.7130 0.6367 0.0549 -0.0110 95 N12 2pz 0.0020 0.2209 0.4086 -0.0701 0.1423 -0.2598 0.2929 -0.3317 -0.1216 0.2620 96 N12 2pz -0.1900 0.1908 0.1583 -0.3986 0.5064 -0.8200 0.6435 -0.4909 -0.7124 -0.6696 97 N3 1s -0.0271 -0.0188 0.0100 -0.0216 -0.0008 -0.0630 0.0079 0.0485 0.0994 0.5927 98 N3 2px -0.0136 -0.2050 0.2429 -0.0159 -0.2029 0.0590 0.0072 -0.1982 0.0231 0.2588 99 N3 2px -0.1555 -0.3943 0.0714 -0.1076 -0.3777 -0.0331 0.2841 -0.2599 -0.1166 -0.6518 100 N3 2pz -0.0357 -0.0973 0.0991 -0.0113 -0.0852 -0.0317 0.0224 -0.0325 0.0545 0.2408 101 N3 2pz 0.1544 -0.1368 0.0300 0.2241 -0.2747 0.2109 0.0989 -0.7312 -0.6316 -0.3440 102 N45 1s -0.0382 -0.0164 0.0312 0.0024 0.0425 -0.0816 -0.2099 0.0227 -0.1317 -0.0832 103 N45 2px -0.2317 0.0644 -0.0403 -0.2591 -0.1439 0.2211 -0.1024 -0.0605 -0.1704 0.0445 104 N45 2px 0.1782 -0.0323 -0.0144 -0.6217 -0.4640 0.9326 0.1016 -0.1727 -0.3326 -0.0574 105 N45 2py -0.0902 0.1501 -0.0987 0.0391 0.1330 -0.0646 0.0991 0.2068 -0.0407 0.0294 106 N45 2py -0.0636 -0.0063 0.0070 0.4308 0.4038 -0.1665 1.0139 0.8559 -0.3813 0.0519 107 N45 2pz -0.1646 0.1172 -0.1446 -0.1058 0.0465 0.1064 0.2374 0.2730 -0.2203 0.0812 108 N45 2pz -0.3614 0.2914 0.1050 -0.0792 0.3336 -0.1596 -0.2589 0.5859 -0.7119 0.0937 109 N6 1s 0.0335 -0.0265 0.0062 0.0094 0.0244 -0.0473 -0.1048 -0.0084 -0.0547 0.0386 110 N6 2px -0.2249 -0.0329 0.0684 -0.0740 0.0749 -0.0796 0.0053 -0.0317 0.0970 0.0072 111 N6 2px 0.0756 -0.0480 -0.0366 0.2086 0.2041 -0.4823 -0.2559 -0.0854 0.2762 -0.0107 112 N6 2pz 0.1649 0.0382 -0.0659 0.0609 -0.0998 0.1733 0.0450 0.0366 -0.1701 -0.0255 113 N6 2pz 0.5142 0.0325 0.0133 0.0237 -0.1954 0.3209 -0.2677 0.0518 -0.4362 0.1305 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0022 -0.0007 0.0040 0.0015 0.0045 -0.0010 -0.0116 -0.0015 0.0049 0.0103 2 FE1 1s -0.0044 0.0045 -0.0142 -0.0081 0.0457 -0.0223 0.0513 -0.0168 -0.0171 -0.0246 3 FE1 1s 0.0132 -0.0111 0.0114 0.0178 -0.1021 0.0519 -0.1255 0.0409 0.0444 0.0556 4 FE1 1s 0.2040 -0.0044 1.8290 0.1700 0.8649 -0.3251 0.2715 -0.4336 -0.1571 -1.7114 5 FE1 1s -0.5024 -0.2716 1.9287 0.4169 -1.4876 0.5189 -0.6687 -0.3617 0.6347 -2.8496 6 FE1 1s -0.3615 0.1219 -0.6776 -0.1069 -0.4100 -0.0011 0.4258 -0.0230 -0.0342 0.3260 7 FE1 2px 0.0206 -0.0210 -0.0054 -0.0053 -0.0026 -0.0320 0.0053 -0.0228 0.0487 0.0055 8 FE1 2px 0.0000 -0.0071 0.0002 -0.0019 0.0009 0.0026 0.0007 -0.0021 0.0147 0.0021 9 FE1 2px 0.0263 -0.0017 -0.0109 -0.0046 -0.0074 -0.0590 -0.0006 -0.0354 0.0309 0.0012 10 FE1 2px -0.2828 -0.2454 0.1922 -0.2794 0.1420 0.6278 0.0877 0.4371 -0.0438 0.0078 11 FE1 2px -0.7676 0.5090 0.0047 0.2890 -0.1193 0.0786 -0.1450 -0.4272 -0.2125 -0.0883 12 FE1 2pz 0.0122 -0.0102 0.0412 0.0101 0.0192 -0.0041 -0.0352 -0.0219 0.0015 -0.0274 13 FE1 2pz -0.0012 0.0074 -0.0074 0.0020 -0.0071 0.0029 -0.0156 -0.0056 0.0023 -0.0082 14 FE1 2pz 0.0079 -0.0280 0.0621 0.0035 0.0449 -0.0116 0.0086 -0.0097 -0.0054 -0.0079 15 FE1 2pz 0.2153 0.2325 -0.8608 0.0124 -0.6117 0.0729 -0.0870 0.0217 0.0018 -0.0351 16 FE1 2pz 0.7134 -0.0802 1.3577 0.2334 0.4420 -0.0350 -0.5669 0.0551 -0.0058 0.0074 17 FE1 3d0 -0.0086 0.0056 -0.0065 0.0011 -0.0008 0.0056 -0.0042 0.0033 -0.0004 0.0007 18 FE1 3d0 0.0424 -0.0203 0.0518 -0.0044 -0.0051 -0.0331 0.0395 -0.0225 -0.0031 0.0126 19 FE1 3d0 -0.3511 -0.2118 -0.6701 0.1029 0.3235 0.5689 -1.7578 0.4226 0.2952 0.0102 20 FE1 3d1+ -0.0148 0.0110 0.0018 -0.0093 -0.0015 -0.0089 -0.0051 0.0012 0.0006 -0.0013 21 FE1 3d1+ 0.1021 -0.0905 -0.0129 0.0599 0.0085 0.0256 0.0677 -0.0490 0.0024 0.0210 22 FE1 3d1+ -0.2169 0.2197 -0.0669 -0.3403 -0.0548 -0.7266 0.1463 0.9913 0.7799 -0.0625 23 FE1 3d2+ 0.0179 -0.0054 -0.0043 0.0044 -0.0002 -0.0016 0.0079 -0.0026 0.0096 0.0014 24 FE1 3d2+ -0.1124 0.0479 0.0257 -0.0360 -0.0002 0.0261 -0.0836 0.0032 -0.0825 -0.0157 25 FE1 3d2+ -0.0984 -0.2030 0.0265 0.1835 0.0719 0.5833 0.4882 1.6237 0.2185 -0.0660 26 FE1 4f0 0.0019 -0.0010 0.0133 0.0000 0.0071 -0.0045 0.0063 -0.0033 0.0000 -0.0072 27 FE1 4f1+ -0.0082 -0.0166 0.0017 -0.0044 0.0022 0.0091 0.0013 0.0079 0.0049 0.0004 28 FE1 4f2+ 0.0047 0.0037 -0.0027 -0.0017 -0.0025 -0.0170 -0.0050 -0.0065 0.0057 -0.0010 29 FE1 4f3+ -0.0046 -0.0013 0.0017 -0.0021 0.0037 -0.0010 0.0033 0.0015 0.0002 0.0049 30 FE2 1s 0.0010 0.0006 0.0087 0.0015 0.0103 -0.0023 0.0030 -0.0003 -0.0033 0.0143 31 FE2 1s -0.0008 -0.0025 0.0159 -0.0016 -0.0378 0.0086 0.0023 -0.0078 -0.0004 -0.0690 32 FE2 1s -0.0038 0.0029 -0.0449 0.0016 0.0707 -0.0143 -0.0056 0.0169 -0.0004 0.1487 33 FE2 1s 0.1898 0.0993 0.9981 0.0197 -0.1870 -0.3048 0.9361 -0.3891 -0.1232 -1.2801 34 FE2 1s 0.6060 0.2111 -1.0135 -0.1099 2.2801 -0.3860 -0.1776 0.4240 -0.4143 1.8834 35 FE2 1s 0.2262 -0.0370 0.0783 -0.0120 0.2680 0.0020 -0.2312 0.0871 -0.0279 0.1920 36 FE2 2px 0.0199 -0.0062 -0.0069 -0.0033 -0.0023 -0.0142 -0.0045 -0.0054 -0.0377 -0.0020 37 FE2 2px -0.0132 -0.0006 0.0008 0.0037 -0.0007 -0.0051 -0.0011 0.0017 -0.0044 -0.0013 38 FE2 2px 0.0507 -0.0049 -0.0080 -0.0190 0.0001 0.0016 -0.0023 -0.0099 -0.0366 0.0020 39 FE2 2px -0.1388 -0.1090 -0.0038 0.0298 -0.0272 -0.3379 -0.0951 0.0615 0.4180 -0.0394 40 FE2 2px 0.4150 -0.1837 -0.0275 -0.6765 0.0275 -0.0330 -0.1709 0.1699 -0.6148 0.0032 41 FE2 2pz -0.0126 0.0045 -0.0356 -0.0058 -0.0219 -0.0009 0.0348 -0.0056 -0.0065 0.0095 42 FE2 2pz 0.0081 -0.0021 0.0171 0.0000 -0.0025 -0.0002 0.0012 0.0003 0.0006 0.0080 43 FE2 2pz -0.0312 0.0083 -0.0780 -0.0063 -0.0211 -0.0012 0.0365 -0.0087 -0.0093 -0.0093 44 FE2 2pz 0.3289 0.0716 0.4566 0.0498 0.0964 -0.1615 0.2409 -0.0684 -0.0030 -0.3551 45 FE2 2pz 0.1002 0.1810 -0.4896 -0.2099 0.4760 -0.1240 0.1449 0.1673 -0.3002 0.9341 46 FE2 3d0 0.0083 -0.0053 0.0047 0.0002 0.0175 -0.0032 -0.0004 -0.0016 -0.0007 -0.0118 47 FE2 3d0 -0.0368 0.0297 -0.0303 -0.0014 -0.0876 0.0159 -0.0057 0.0099 0.0037 0.1020 48 FE2 3d0 0.3121 -0.0415 -0.0800 0.0912 -0.1336 -0.0320 0.3350 -0.1522 -0.0214 -2.1341 49 FE2 3d1+ -0.0025 -0.0131 -0.0028 0.0115 -0.0024 -0.0131 -0.0013 0.0047 -0.0034 -0.0017 50 FE2 3d1+ 0.0052 0.0612 0.0169 -0.0733 0.0142 0.0695 -0.0013 -0.0523 0.0121 0.0103 51 FE2 3d1+ 0.2400 0.0100 -0.1762 -0.0001 -0.1144 -0.9411 -0.0377 0.7554 0.4619 -0.0810 52 FE2 3d2+ 0.0114 -0.0033 -0.0007 0.0143 -0.0010 -0.0058 -0.0015 -0.0028 -0.0031 -0.0014 53 FE2 3d2+ -0.0502 0.0194 0.0003 -0.0938 0.0055 0.0134 0.0024 0.0212 0.0346 0.0034 54 FE2 3d2+ -0.2026 -0.2439 0.1369 0.5493 0.0134 0.4542 -0.0586 -0.6262 -0.7636 0.0762 55 FE2 4f0 0.0016 0.0011 0.0021 -0.0003 -0.0013 0.0015 -0.0014 0.0009 0.0005 0.0016 56 FE2 4f1+ -0.0100 -0.0098 0.0002 0.0004 -0.0016 -0.0038 -0.0053 -0.0044 -0.0095 0.0000 57 FE2 4f2+ 0.0118 0.0110 -0.0013 0.0031 -0.0018 -0.0113 -0.0004 0.0047 -0.0008 -0.0008 58 FE2 4f3+ -0.0014 -0.0002 -0.0140 -0.0005 -0.0039 0.0009 0.0044 -0.0003 -0.0006 -0.0083 59 H1 1s 0.1101 -0.3605 0.1473 -0.0688 0.0789 -0.1359 -0.0744 -0.0724 0.1895 -0.2127 60 H1 1s -0.6145 1.5969 -0.8533 0.4609 -0.4781 0.7360 0.3820 0.3149 -1.0572 1.5152 61 H23 1s -0.1118 0.4064 0.4359 0.1239 0.1613 0.0634 0.1426 -0.0135 -0.1896 -0.3925 62 H23 1s 0.4477 -1.6111 -2.2465 -0.7766 -0.9028 -0.3576 -0.8596 0.2279 1.1099 2.8001 63 O1 1s 0.1149 0.0038 -0.0513 -0.0936 -0.0102 -0.1587 -0.1347 -0.1470 0.0966 -0.1695 64 O1 1s 0.3739 -0.2016 -0.0430 -0.3395 0.0029 -0.5950 -0.4850 -0.5577 0.4995 -0.5587 65 O1 2px 0.0043 -0.0156 -0.0196 0.0168 -0.0111 0.0026 0.0017 0.0027 -0.0023 0.0162 66 O1 2px -0.0450 -0.0414 0.1845 -0.1260 0.1335 -0.0367 -0.0655 -0.0140 0.0453 -0.2435 67 O1 2px 0.9077 -1.7313 0.9432 -0.4298 0.4964 -0.9053 -0.5421 -0.4391 1.5401 -1.8165 68 O1 2pz -0.0017 -0.0134 -0.0270 -0.0223 0.0048 0.0042 0.0023 0.0166 -0.0182 -0.0035 69 O1 2pz 0.0268 0.0433 0.0904 0.1461 -0.0486 -0.0519 -0.0744 -0.1525 0.1621 0.0275 70 O1 2pz 0.1848 -0.3281 -0.8443 -0.2452 0.3959 -0.0772 -0.4591 -0.0586 -1.0721 0.8582 71 O1 3d0 0.0229 -0.0060 -0.0123 -0.0070 -0.0001 -0.0218 -0.0001 -0.0248 -0.0026 -0.0072 72 O1 3d1+ -0.0355 0.0119 0.0162 0.0058 0.0002 0.0180 -0.0054 -0.0092 -0.0004 -0.0057 73 O1 3d2+ 0.0146 0.0020 -0.0252 0.0097 -0.0148 0.0061 0.0133 -0.0024 0.0019 0.0198 74 O23 1s -0.0477 -0.0543 -0.0165 0.1737 0.0177 0.2528 -0.1449 0.1572 -0.0594 -0.3489 75 O23 1s -0.2343 0.1118 0.2995 0.5809 0.1414 0.8272 -0.3305 0.5730 -0.3513 -1.1419 76 O23 2px -0.0004 0.0294 0.0219 0.0311 0.0077 0.0010 0.0013 -0.0075 0.0029 -0.0161 77 O23 2px -0.0680 -0.1654 -0.1767 -0.1903 -0.1158 0.0163 -0.0703 0.1482 0.0190 0.2126 78 O23 2px 0.5592 -0.9313 -1.1415 0.2382 -0.3353 0.1283 0.2064 0.4868 1.1073 1.8138 79 O23 2py 0.0008 -0.0478 0.0146 -0.0016 0.0160 -0.0038 0.0262 0.0016 -0.0122 -0.0189 80 O23 2py 0.0008 0.1354 -0.2361 -0.0493 -0.2048 0.0311 -0.2083 -0.0076 0.0981 0.3502 81 O23 2py 0.2285 -1.2165 -2.1951 -1.1900 -0.7938 -0.8493 -0.6357 -0.1712 1.0122 3.0353 82 O23 2pz -0.0250 0.0283 -0.0557 0.0108 0.0061 -0.0158 0.0364 -0.0150 0.0199 0.0016 83 O23 2pz 0.0808 -0.1155 0.2481 -0.0799 -0.0527 0.1694 -0.3117 0.1974 -0.1116 -0.0064 84 O23 2pz -0.9587 0.5065 -1.8702 -0.1303 0.8350 0.0088 0.3824 0.4943 0.9438 1.8076 85 O23 3d2- -0.0216 -0.0078 -0.0397 -0.0166 -0.0285 -0.0040 0.0080 0.0103 0.0079 0.0327 86 O23 3d1- -0.0491 -0.0020 -0.0121 -0.0005 0.0045 0.0228 -0.0171 -0.0163 -0.0134 0.0078 87 O23 3d0 -0.0340 0.0021 -0.0079 -0.0012 0.0063 0.0116 0.0328 0.0156 -0.0041 -0.0099 88 O23 3d1+ 0.0326 0.0251 -0.0205 0.0022 0.0015 -0.0183 0.0308 0.0165 0.0305 0.0055 89 O23 3d2+ 0.0100 -0.0152 0.0241 0.0145 0.0168 -0.0079 0.0063 -0.0078 0.0176 -0.0153 90 N12 1s 0.6914 -0.7665 0.0918 0.1811 0.0541 0.3984 0.5947 -0.0033 -0.1775 -0.0556 91 N12 2px -0.0539 -0.0195 0.1194 -0.0268 0.0236 0.0369 0.1232 0.4982 -0.1683 -0.0433 92 N12 2px 0.1478 0.1258 -0.3803 0.1625 -0.0196 0.0568 -0.3414 -1.4883 0.3277 0.1659 93 N12 2py 0.2258 0.0671 0.0262 0.0786 -0.0066 -0.1046 0.3027 -0.4654 -0.0817 0.0607 94 N12 2py -0.3024 -0.3503 -0.3623 -0.2052 0.0474 0.3927 -0.7094 1.5272 0.2772 -0.1231 95 N12 2pz -0.0198 -0.2987 -0.0637 -0.0237 -0.0310 0.2170 -0.3686 0.2388 0.1655 -0.0900 96 N12 2pz 0.1990 0.4212 -0.0483 -0.0389 0.0590 -0.4903 1.5863 -0.7194 -0.6154 0.4132 97 N3 1s -0.3724 -0.0676 0.1889 -0.4031 -0.0159 -0.5633 0.1554 0.0297 0.1026 -0.0496 98 N3 2px 0.1453 0.1814 -0.0707 0.1371 -0.0331 0.0304 -0.3281 -0.1165 -0.0700 -0.0520 99 N3 2px -0.1362 -0.3391 0.3309 -0.2798 0.0843 -0.0541 0.8759 0.4078 0.1889 0.0991 100 N3 2pz 0.0322 0.0356 0.0260 0.0061 -0.0227 -0.0715 -0.1576 -0.0573 -0.0034 -0.0364 101 N3 2pz -0.2235 0.0961 -0.1632 -0.1869 -0.0011 -0.2335 0.7445 0.1576 0.0468 0.1505 102 N45 1s 0.0064 -0.2057 0.3993 0.5944 -1.0918 -0.3516 -0.0358 0.1528 -0.0203 -0.0271 103 N45 2px -0.5111 -0.2645 0.2077 0.2092 0.0061 0.3624 0.0382 -0.2282 0.2567 0.1593 104 N45 2px 0.8005 0.4172 -0.3325 -0.3184 -0.1324 -0.9416 -0.0064 0.7450 -0.2055 -0.6237 105 N45 2py 0.4050 0.2142 0.1783 0.0393 -0.0941 -0.2420 -0.0342 0.2173 0.1690 0.1861 106 N45 2py -0.5773 -0.3949 -0.1316 0.2105 0.0194 0.5567 0.1199 -0.7147 -0.4940 -0.8143 107 N45 2pz 0.1926 0.1569 0.3388 0.0245 0.3375 0.0208 -0.0304 0.0676 0.3767 0.3791 108 N45 2pz -0.1342 -0.2674 -0.6708 -0.0744 -0.3580 0.1342 0.1083 -0.2925 -0.8524 -1.4400 109 N6 1s 0.0833 0.2068 0.2781 -0.6462 -0.4094 0.4998 0.0177 -0.1556 0.1274 -0.0427 110 N6 2px 0.0203 0.0658 -0.1447 0.1502 0.0459 -0.0376 0.1061 0.0474 0.2402 -0.1094 111 N6 2px -0.0984 -0.1124 0.1764 -0.0191 -0.0104 0.0082 -0.2175 -0.1092 -0.4486 0.4903 112 N6 2pz -0.0935 -0.1752 0.1817 -0.0147 0.1277 -0.0717 -0.1659 -0.0354 -0.3745 0.1975 113 N6 2pz 0.1766 0.2222 -0.4108 0.1403 -0.1533 -0.0896 0.3339 0.1811 0.8843 -0.7626 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0053 -0.0375 0.0142 0.0016 -0.0010 0.0017 0.0053 0.0007 0.1330 0.1115 2 FE1 1s 0.0022 0.0509 -0.0023 0.0012 -0.0298 0.0150 0.0021 0.0165 0.1113 0.1078 3 FE1 1s -0.0131 -0.1837 0.0329 -0.0010 0.0505 -0.0255 0.0035 -0.0297 -0.0416 -0.0475 4 FE1 1s 0.2897 1.2399 -0.2993 0.0656 -0.1403 0.0965 -0.0205 0.0135 0.0313 -0.3679 5 FE1 1s 0.4672 0.3619 -1.7856 0.0615 0.7385 0.3039 -0.0525 -0.8113 8.6164 -1.6533 6 FE1 1s 0.1122 0.6599 -0.3175 -0.1610 -0.1679 0.0991 -0.0670 -0.1082 -0.1662 0.8521 7 FE1 2px 0.0364 -0.0245 0.0884 0.2219 0.4053 0.8923 -0.7350 0.0149 -0.0507 0.0076 8 FE1 2px 0.0017 -0.0079 0.0540 0.1384 0.2804 0.6189 -0.5178 0.0104 -0.0373 0.0061 9 FE1 2px 0.0487 -0.0140 -0.0249 -0.0517 -0.1687 -0.3731 0.3312 -0.0067 0.0237 -0.0048 10 FE1 2px -0.6036 -0.0633 -0.7745 -0.4639 0.0440 0.1133 -0.5003 -0.0131 -0.0940 0.0107 11 FE1 2px 0.5131 0.8665 2.5545 -2.5035 0.0608 -0.0494 -0.6822 0.1271 0.3721 0.0675 12 FE1 2pz -0.0176 -0.0027 0.0065 -0.0042 1.0851 -0.4822 0.0199 -0.3151 -0.2013 0.0707 13 FE1 2pz -0.0103 -0.0112 0.0060 -0.0026 0.7469 -0.3332 0.0139 -0.2235 -0.1498 0.0558 14 FE1 2pz 0.0113 0.0354 -0.0102 0.0013 -0.4494 0.2024 -0.0088 0.1422 0.1081 -0.0440 15 FE1 2pz -0.5127 -0.8319 0.2014 -0.0102 0.5816 -0.2724 0.0214 -0.0129 -0.1855 0.0628 16 FE1 2pz -0.6794 -2.7227 1.3986 -0.0820 -0.2156 -0.1608 0.0678 0.3490 -2.4164 0.0866 17 FE1 3d0 0.0039 0.0071 -0.0045 0.0009 0.0025 -0.0008 0.0000 0.0001 -0.0009 -0.0027 18 FE1 3d0 -0.0341 -0.0509 0.0257 -0.0064 -0.0183 0.0069 -0.0017 -0.0369 0.0256 0.0255 19 FE1 3d0 0.8811 0.9037 -0.3115 0.1663 -0.4185 0.1794 0.0225 0.2164 -0.6302 -0.0890 20 FE1 3d1+ -0.0038 0.0033 0.0034 -0.0036 -0.0028 -0.0052 0.0009 0.0003 -0.0006 0.0002 21 FE1 3d1+ 0.0861 -0.0526 -0.0174 0.0577 0.0299 0.0527 -0.0022 -0.0028 0.0106 -0.0034 22 FE1 3d1+ 0.4485 -0.2012 -0.0442 0.1695 0.0008 -0.0435 0.1911 -0.0081 -0.0420 -0.0205 23 FE1 3d2+ 0.0037 -0.0028 -0.0007 0.0038 0.0017 0.0027 -0.0015 0.0000 0.0007 -0.0002 24 FE1 3d2+ -0.0729 0.0408 -0.0016 -0.0325 -0.0234 -0.0369 0.0110 0.0009 -0.0090 0.0027 25 FE1 3d2+ -0.0136 0.2425 0.6830 -0.8281 0.1074 0.0233 -0.3453 0.0315 0.1674 -0.0083 26 FE1 4f0 0.0021 0.0036 0.0005 -0.0006 0.0067 -0.0032 0.0004 0.0049 -0.0022 -0.0030 27 FE1 4f1+ 0.0069 -0.0050 -0.0047 0.0002 -0.0006 -0.0019 0.0004 -0.0001 0.0007 -0.0004 28 FE1 4f2+ 0.0036 -0.0009 0.0010 0.0014 0.0010 0.0034 0.0005 0.0001 -0.0009 0.0001 29 FE1 4f3+ 0.0045 0.0047 0.0004 -0.0006 -0.0005 0.0001 0.0000 0.0020 -0.0010 -0.0010 30 FE2 1s -0.0057 -0.0220 0.0178 -0.0185 -0.0140 0.0004 -0.0063 0.0023 -0.1267 -0.7935 31 FE2 1s 0.0078 0.0118 -0.0049 -0.0052 0.0097 -0.0061 -0.0023 0.0310 -0.1011 -0.7934 32 FE2 1s -0.0166 -0.0417 0.0286 -0.0112 -0.0449 0.0164 -0.0033 -0.0522 0.0329 0.4705 33 FE2 1s -0.2182 0.1307 -0.1645 0.0057 0.4250 -0.1210 -0.0033 -0.1666 0.8990 -0.3746 34 FE2 1s -0.3756 -1.2920 1.9611 -0.1175 -0.6900 -0.3022 0.0647 1.1217 -8.1571 -0.2651 35 FE2 1s -0.0934 -0.3568 0.2704 0.1999 0.0365 -0.0696 0.0742 0.0793 -0.1888 0.9714 36 FE2 2px 0.0096 0.0014 0.0077 -0.2457 0.2790 0.7147 0.9505 -0.0452 -0.0387 0.0001 37 FE2 2px -0.0014 0.0035 0.0108 -0.1426 0.1883 0.4855 0.6591 -0.0314 -0.0295 -0.0002 38 FE2 2px 0.0175 -0.0077 -0.0185 0.0347 -0.1048 -0.2760 -0.4036 0.0192 0.0224 0.0011 39 FE2 2px -0.2258 -0.0972 -0.4553 0.1777 0.0113 0.1323 0.4276 -0.0364 -0.1315 -0.0092 40 FE2 2px -0.1569 0.2125 1.0731 2.9274 -0.0273 -0.0999 0.9206 -0.0113 0.1455 -0.0703 41 FE2 2pz -0.0076 0.0327 -0.0427 0.0058 0.2826 -0.1077 0.0525 1.2047 -0.1103 -0.0239 42 FE2 2pz 0.0021 0.0229 -0.0256 0.0038 0.1906 -0.0731 0.0367 0.8444 -0.0892 -0.0234 43 FE2 2pz -0.0148 -0.0179 0.0099 -0.0028 -0.1125 0.0445 -0.0233 -0.5330 0.0834 0.0275 44 FE2 2pz -0.2427 -0.3748 0.1447 -0.0387 0.4156 -0.1884 0.0290 0.5407 -0.1124 -0.0222 45 FE2 2pz 0.1440 0.5039 0.6104 0.1112 -0.4599 -0.0962 0.0349 0.1382 -4.2787 0.3127 46 FE2 3d0 -0.0007 0.0008 0.0012 0.0009 -0.0004 0.0002 0.0000 -0.0043 0.0029 0.0037 47 FE2 3d0 0.0002 -0.0030 -0.0050 -0.0046 0.0239 -0.0106 0.0001 0.0063 -0.0152 -0.0032 48 FE2 3d0 -0.4818 -1.1780 0.2679 -0.0046 0.2931 -0.1300 0.0234 0.1546 0.2875 -0.3138 49 FE2 3d1+ 0.0008 -0.0008 0.0013 0.0013 0.0015 0.0027 -0.0012 0.0000 0.0004 -0.0007 50 FE2 3d1+ -0.0155 -0.0020 -0.0310 -0.0030 -0.0111 -0.0184 0.0043 -0.0005 -0.0044 0.0034 51 FE2 3d1+ 0.3259 0.0763 0.5291 0.6708 -0.0046 -0.0382 0.4254 -0.0031 0.0108 -0.0299 52 FE2 3d2+ -0.0032 -0.0005 -0.0007 -0.0027 0.0006 0.0008 -0.0006 0.0001 0.0015 -0.0003 53 FE2 3d2+ 0.0252 0.0000 0.0016 0.0060 -0.0048 -0.0094 0.0018 -0.0002 -0.0077 0.0010 54 FE2 3d2+ -0.4847 0.0657 0.0563 0.8143 0.0061 0.0602 0.2450 -0.0120 0.0437 -0.0063 55 FE2 4f0 -0.0007 -0.0028 0.0005 0.0004 0.0037 -0.0018 0.0003 0.0000 -0.0025 -0.0007 56 FE2 4f1+ 0.0009 -0.0021 -0.0055 -0.0016 -0.0006 -0.0007 0.0021 -0.0002 -0.0006 0.0001 57 FE2 4f2+ 0.0037 -0.0007 -0.0036 -0.0069 -0.0003 -0.0001 -0.0001 -0.0001 -0.0009 0.0001 58 FE2 4f3+ -0.0048 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-0.1464 -0.0426 -0.0595 -0.1866 -0.7977 0.8393 82 O23 2pz 0.0052 0.0099 0.0233 0.0128 0.0085 0.0048 0.0051 -0.0048 -0.0007 0.0046 83 O23 2pz -0.0705 -0.0652 -0.0999 -0.0680 -0.0371 -0.0313 -0.0621 0.0753 -0.0284 -0.0394 84 O23 2pz 1.4547 1.7552 -0.0441 -1.3598 -0.3508 0.0770 -0.5559 0.2767 -1.6694 0.2668 85 O23 3d2- -0.0119 -0.0280 -0.0143 -0.0074 -0.0247 -0.0106 0.0116 -0.0060 0.0102 0.0093 86 O23 3d1- -0.0086 0.0025 -0.0132 -0.0217 -0.0248 -0.0168 -0.0037 0.0236 -0.0084 -0.0028 87 O23 3d0 0.0086 0.0151 -0.0096 0.0125 -0.0050 0.0082 0.0062 -0.0018 0.0065 0.0041 88 O23 3d1+ 0.0160 0.0007 0.0056 -0.0194 -0.0123 -0.0092 0.0112 0.0129 -0.0035 -0.0028 89 O23 3d2+ 0.0112 -0.0089 -0.0396 -0.0011 0.0133 0.0018 -0.0114 0.0026 -0.0064 -0.0057 90 N12 1s 0.0959 0.0849 0.1269 -0.1316 -0.0762 0.0086 -0.0404 0.0167 -0.1345 0.0702 91 N12 2px -0.5092 0.1990 0.1133 -0.1480 0.0198 0.0222 -0.0486 -0.0035 0.0063 0.0167 92 N12 2px 1.2957 -0.5295 -0.7331 0.6452 -0.0559 -0.0605 0.1946 0.0125 -0.1409 -0.0886 93 N12 2py -0.0153 0.0036 -0.0079 0.0098 0.0031 -0.0090 -0.0062 -0.0116 -0.0116 0.0328 94 N12 2py 0.0697 0.2043 -0.0629 -0.0134 0.0522 0.0417 -0.0326 0.0649 -0.0641 -0.1675 95 N12 2pz 0.3726 -0.1714 0.0926 -0.0158 -0.0145 -0.0036 0.0057 0.0198 -0.0958 0.0311 96 N12 2pz -1.1054 0.6500 -0.5979 0.1842 0.1683 -0.0013 -0.0360 -0.1406 0.3670 -0.0760 97 N3 1s -0.0526 -0.0841 -0.0504 0.1051 -0.0426 0.0189 0.0364 0.0050 -0.0908 0.0323 98 N3 2px -0.2437 0.1468 0.0087 -0.0276 -0.0247 0.0320 -0.0272 0.0112 -0.0329 -0.0081 99 N3 2px 0.4460 -0.5114 -0.1898 0.1614 0.0442 -0.0310 0.0480 -0.0566 0.1024 0.0572 100 N3 2pz -0.1529 -0.0255 -0.0308 0.0424 -0.0216 0.0077 0.0094 0.0056 -0.0625 0.0176 101 N3 2pz 0.3949 0.3191 0.3086 -0.2937 0.1109 -0.0614 -0.0305 -0.0431 0.2597 -0.0422 102 N45 1s 0.1206 0.1944 -0.0140 0.2045 0.0350 -0.0228 0.0559 0.0293 0.1789 0.0810 103 N45 2px -0.2050 0.1622 0.0978 0.2675 -0.0062 0.0130 0.0854 -0.0086 0.0045 0.0226 104 N45 2px 0.5307 -0.5071 -0.3398 -0.9591 0.0180 -0.0576 -0.2981 -0.0324 -0.0118 -0.1574 105 N45 2py 0.1587 0.1458 0.0083 -0.0321 -0.0048 -0.0045 0.0045 -0.0072 0.0180 0.0415 106 N45 2py -0.5318 -0.5117 -0.1430 0.0480 0.0371 0.0490 -0.0079 -0.0808 0.0096 -0.2759 107 N45 2pz 0.0504 0.2612 0.0323 0.0199 -0.0181 -0.0032 0.0174 0.0105 -0.1069 0.0019 108 N45 2pz -0.3867 -1.0449 0.0736 0.1209 0.1579 -0.0443 -0.0334 0.0816 0.6895 -0.0283 109 N6 1s -0.0258 0.0553 -0.1260 -0.1637 0.0301 0.0193 -0.0446 0.0145 0.0818 0.0405 110 N6 2px -0.0668 -0.0292 0.1278 0.0948 0.0005 -0.0071 0.0463 0.0055 -0.0098 -0.0261 111 N6 2px 0.1289 0.1228 -0.5071 -0.4248 -0.0074 0.0490 -0.1548 0.0355 -0.0419 0.1720 112 N6 2pz 0.1031 0.0664 -0.0919 -0.0093 -0.0030 0.0093 -0.0172 0.0054 -0.0415 0.0049 113 N6 2pz -0.2222 -0.4267 0.1921 -0.1712 0.0747 -0.0223 0.0447 0.0384 0.2892 -0.0215 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.6745 -0.3471 0.0041 2 FE1 1s -1.7136 -0.3755 0.0102 3 FE1 1s 1.0794 0.2665 -0.0173 4 FE1 1s -1.2004 -0.4344 0.0533 5 FE1 1s 0.7422 0.8138 -7.7914 6 FE1 1s -0.1355 0.5201 -4.8669 7 FE1 2px -0.0038 0.0007 0.0030 8 FE1 2px -0.0031 0.0004 0.0025 9 FE1 2px 0.0026 -0.0001 -0.0025 10 FE1 2px -0.0113 -0.0119 0.0590 11 FE1 2px 0.0214 0.0229 0.0674 12 FE1 2pz -0.0092 0.0325 -0.0141 13 FE1 2pz 0.0028 0.0311 -0.0112 14 FE1 2pz -0.0273 -0.0398 0.0074 15 FE1 2pz 0.4268 0.2992 0.1072 16 FE1 2pz 0.0207 -0.4117 3.8621 17 FE1 3d0 0.0042 0.0043 -0.0003 18 FE1 3d0 -0.0061 -0.0256 -0.0021 19 FE1 3d0 -0.2246 -0.2194 0.1039 20 FE1 3d1+ -0.0001 0.0001 -0.0001 21 FE1 3d1+ 0.0014 -0.0012 0.0017 22 FE1 3d1+ 0.0021 -0.0072 -0.0208 23 FE1 3d2+ 0.0000 0.0000 -0.0010 24 FE1 3d2+ -0.0008 0.0008 0.0042 25 FE1 3d2+ 0.0041 -0.0057 -0.0137 26 FE1 4f0 -0.0041 0.0024 0.0010 27 FE1 4f1+ 0.0002 -0.0002 0.0006 28 FE1 4f2+ 0.0000 0.0001 -0.0004 29 FE1 4f3+ -0.0061 -0.0020 0.0009 30 FE2 1s -0.3592 1.4725 0.0256 31 FE2 1s -0.3499 1.5085 0.0205 32 FE2 1s 0.1858 -0.9287 -0.0012 33 FE2 1s 0.0675 0.8247 -0.5858 34 FE2 1s -0.2199 -2.0099 7.5670 35 FE2 1s 0.0143 0.4180 5.0148 36 FE2 2px 0.0002 0.0001 0.0023 37 FE2 2px 0.0001 0.0000 0.0019 38 FE2 2px -0.0001 0.0002 -0.0015 39 FE2 2px -0.0050 -0.0068 0.0133 40 FE2 2px 0.0145 0.0120 -0.1744 41 FE2 2pz -0.0128 -0.0108 0.0155 42 FE2 2pz -0.0155 0.0000 0.0168 43 FE2 2pz 0.0178 -0.0205 -0.0256 44 FE2 2pz 0.2058 0.2403 0.1576 45 FE2 2pz -0.2210 -0.5281 4.7655 46 FE2 3d0 -0.0071 -0.0091 0.0043 47 FE2 3d0 0.0548 0.0503 -0.0245 48 FE2 3d0 0.0782 0.1062 0.0204 49 FE2 3d1+ 0.0000 -0.0002 -0.0006 50 FE2 3d1+ -0.0003 0.0012 0.0021 51 FE2 3d1+ 0.0051 -0.0039 -0.0415 52 FE2 3d2+ 0.0002 0.0000 -0.0005 53 FE2 3d2+ -0.0007 -0.0004 0.0021 54 FE2 3d2+ 0.0025 0.0103 -0.0389 55 FE2 4f0 0.0040 0.0021 0.0010 56 FE2 4f1+ 0.0000 0.0000 0.0003 57 FE2 4f2+ -0.0001 -0.0001 0.0005 58 FE2 4f3+ -0.0002 0.0014 -0.0017 59 H1 1s 0.0016 -0.0077 -0.0159 60 H1 1s 0.1042 0.0476 0.0798 61 H23 1s 0.0061 -0.0137 -0.0410 62 H23 1s 0.1652 0.0669 0.2866 63 O1 1s 0.0239 -0.0083 -0.0026 64 O1 1s 0.1101 -0.0001 -0.0120 65 O1 2px 0.0057 -0.0095 -0.0033 66 O1 2px -0.1149 0.0237 0.0182 67 O1 2px -0.1637 -0.1495 -0.0799 68 O1 2pz 0.0027 -0.0089 -0.0005 69 O1 2pz 0.0211 0.0559 0.0009 70 O1 2pz -0.0935 -0.1965 0.4170 71 O1 3d0 -0.0052 -0.0079 -0.0021 72 O1 3d1+ 0.0023 -0.0107 -0.0033 73 O1 3d2+ -0.0004 -0.0019 -0.0018 74 O23 1s 0.0506 -0.0151 -0.0152 75 O23 1s 0.2305 0.0048 -0.0636 76 O23 2px -0.0055 0.0095 0.0015 77 O23 2px 0.1126 -0.0245 -0.0040 78 O23 2px 0.0990 0.0993 0.2194 79 O23 2py -0.0098 0.0164 0.0040 80 O23 2py 0.1910 -0.0430 -0.0072 81 O23 2py 0.2067 0.1987 0.3780 82 O23 2pz 0.0053 -0.0178 0.0004 83 O23 2pz 0.0398 0.1108 -0.0040 84 O23 2pz -0.1830 -0.4129 1.0520 85 O23 3d2- -0.0007 -0.0025 -0.0050 86 O23 3d1- -0.0040 0.0188 0.0096 87 O23 3d0 -0.0104 -0.0160 -0.0047 88 O23 3d1+ -0.0026 0.0099 0.0055 89 O23 3d2+ 0.0005 0.0015 0.0014 90 N12 1s -0.0127 0.0201 -0.0016 91 N12 2px -0.0065 0.0055 -0.0061 92 N12 2px -0.0377 -0.0516 0.0547 93 N12 2py -0.0085 0.0144 -0.0121 94 N12 2py -0.0694 -0.1004 0.0605 95 N12 2pz -0.0049 0.0110 0.0023 96 N12 2pz -0.0497 -0.0253 -0.1255 97 N3 1s -0.0047 0.0092 0.0014 98 N3 2px 0.0027 -0.0044 -0.0023 99 N3 2px 0.0496 0.0413 -0.0198 100 N3 2pz -0.0036 0.0047 0.0026 101 N3 2pz -0.0156 -0.0103 -0.0723 102 N45 1s 0.0096 0.0747 -0.0086 103 N45 2px -0.0023 0.0154 0.0088 104 N45 2px -0.0071 -0.0289 -0.0163 105 N45 2py -0.0039 0.0239 0.0234 106 N45 2py -0.0097 -0.0313 -0.0758 107 N45 2pz -0.0042 -0.0183 0.0414 108 N45 2pz 0.0477 0.0510 -0.3405 109 N6 1s 0.0039 0.0348 0.0023 110 N6 2px 0.0030 -0.0142 -0.0171 111 N6 2px 0.0012 0.0183 0.0737 112 N6 2pz -0.0021 -0.0066 0.0192 113 N6 2pz 0.0225 0.0160 -0.1517 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9907 1.9891 1.9879 1.9870 1.9847 1.9738 1.9714 1.9706 1.9644 1.0155 1 FE1 2py 0.0681 0.0177 -0.0162 0.0824 0.0013 -0.0121 0.0013 0.0201 -0.0054 -0.0001 2 FE1 2py 0.4468 0.1168 -0.1072 0.5482 0.0091 -0.0830 0.0090 0.1385 -0.0379 -0.0008 3 FE1 2py 0.2342 0.0620 -0.0309 0.3127 0.0005 -0.0331 0.0045 0.0670 -0.0118 -0.0011 4 FE1 2py 0.0278 -0.0216 0.0011 -0.0074 0.0494 0.0027 -0.0059 -0.0505 0.0563 -0.0232 5 FE1 2py 0.1350 0.0467 -0.1772 -0.1857 -0.0429 -0.0271 0.0014 0.0015 -0.0310 0.0147 6 FE1 3d2- -0.0008 0.0020 -0.0362 -0.0098 0.0010 0.0351 0.0038 0.0800 -0.0304 0.4216 7 FE1 3d2- 0.0123 0.0056 -0.0345 -0.0228 -0.0052 0.0280 0.0019 0.0424 -0.0203 0.1369 8 FE1 3d2- 0.0569 0.0030 -0.0904 -0.0838 0.0395 -0.0618 0.0019 0.0165 0.0041 0.0009 9 FE1 3d1- 0.0018 0.0076 -0.0433 -0.0221 -0.0022 -0.0394 0.0034 0.0621 0.0096 -0.4490 10 FE1 3d1- 0.0156 0.0110 -0.0431 -0.0330 -0.0079 -0.0259 0.0018 0.0306 0.0024 -0.1472 11 FE1 3d1- 0.1039 0.0386 -0.1339 -0.1467 -0.0494 -0.0149 0.0051 0.0300 -0.0666 0.0362 12 FE1 4f3- 0.0002 0.0001 -0.0003 -0.0004 -0.0001 0.0000 0.0034 -0.0001 0.0000 0.0001 13 FE1 4f2- 0.0018 0.0001 0.0008 -0.0005 -0.0001 -0.0017 -0.0001 -0.0037 -0.0004 0.0001 14 FE1 4f1- -0.0026 -0.0009 0.0008 -0.0029 0.0001 0.0007 0.0000 -0.0009 -0.0023 0.0007 15 FE2 2py 0.0108 -0.0960 -0.0165 0.0095 -0.0554 -0.0044 -0.0001 0.0001 0.0123 0.0008 16 FE2 2py 0.0709 -0.6361 -0.1093 0.0636 -0.3735 -0.0303 -0.0008 0.0007 0.0862 0.0056 17 FE2 2py 0.0356 -0.3194 -0.0485 0.0333 -0.1980 -0.0085 0.0002 0.0004 0.0270 0.0080 18 FE2 2py 0.0369 -0.0389 -0.0317 -0.0411 0.0880 0.0184 -0.0009 0.0249 -0.1481 -0.0007 19 FE2 2py -0.0189 -0.0963 0.0093 0.0427 0.2121 -0.0192 -0.0029 -0.0187 0.0161 -0.0307 20 FE2 3d2- 0.0008 -0.0171 -0.0058 0.0061 0.0485 0.0294 -0.0023 -0.0013 0.0704 0.1639 21 FE2 3d2- -0.0014 -0.0179 -0.0045 0.0074 0.0471 0.0228 -0.0016 -0.0021 0.0459 0.0271 22 FE2 3d2- 0.0470 -0.0091 -0.0644 -0.0581 0.0354 0.0151 -0.0021 0.0104 0.0202 -0.0067 23 FE2 3d1- 0.0026 0.0264 0.0161 -0.0050 -0.0744 0.0371 0.0009 -0.0008 -0.1026 -0.6293 24 FE2 3d1- 0.0039 0.0305 0.0146 -0.0069 -0.0770 0.0245 0.0015 0.0032 -0.0633 -0.1303 25 FE2 3d1- 0.0300 0.0767 -0.0253 -0.0543 -0.1707 0.0350 -0.0025 0.0241 -0.0856 0.0675 26 FE2 4f3- 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 0.0009 0.0000 0.0000 0.0001 27 FE2 4f2- -0.0003 0.0009 -0.0001 0.0002 -0.0012 0.0010 0.0000 0.0004 0.0014 -0.0002 28 FE2 4f1- 0.0003 -0.0003 0.0004 -0.0001 0.0004 0.0006 0.0000 -0.0009 -0.0008 0.0009 29 H23 1s -0.0505 0.0104 -0.1408 0.0583 0.0074 0.0619 -0.0131 -0.3004 -0.1218 0.0017 30 H23 1s -0.0667 0.0238 0.0798 0.0980 -0.0912 0.0383 -0.0091 -0.1271 -0.0452 0.0081 31 O1 2py 0.0324 -0.0080 -0.0023 -0.0033 0.0065 0.4633 0.3555 0.0842 0.0458 -0.0366 32 O1 2py 0.0050 -0.0136 0.0265 0.0280 0.0098 0.3892 0.3002 0.0695 0.0461 -0.0442 33 O1 2py -0.0764 0.0187 0.1139 0.1020 -0.0868 0.1054 0.0858 0.0154 0.0166 -0.0067 34 O1 3d2- -0.0007 0.0001 -0.0004 -0.0008 0.0000 0.0006 0.0030 0.0013 0.0009 -0.0028 35 O1 3d1- -0.0005 0.0005 0.0012 0.0013 -0.0008 -0.0005 -0.0001 -0.0002 0.0003 0.0015 36 O23 1s 0.3300 -0.0626 0.4860 -0.2078 0.0070 -0.0221 -0.0022 -0.0844 -0.0565 0.0247 37 O23 1s -0.4319 0.0927 -0.5182 0.3045 -0.0590 0.0750 0.0028 0.1585 0.0999 -0.0354 38 O23 2px -0.0488 0.0088 0.0349 -0.0161 -0.0099 -0.4537 0.6349 0.2014 0.1127 0.0150 39 O23 2px -0.0360 0.0189 0.0052 -0.0193 -0.0241 -0.3798 0.5304 0.1626 0.0926 0.0232 40 O23 2px 0.0189 0.0071 -0.0173 -0.0338 -0.0005 -0.0944 0.1460 0.0221 0.0218 0.0102 41 O23 2py -0.0228 -0.0004 0.0498 -0.0318 -0.0041 0.1130 -0.3354 0.6227 0.2398 -0.0463 42 O23 2py -0.0535 0.0079 0.0605 0.0237 -0.0259 0.0932 -0.2834 0.5058 0.2145 -0.0478 43 O23 2py -0.1199 0.0380 0.1939 0.1465 -0.1550 0.0447 -0.0834 0.1019 0.0562 0.0051 44 O23 2pz -0.0738 -0.0605 -0.0300 0.0140 0.0404 -0.0301 0.0319 0.3201 -0.7195 0.0577 45 O23 2pz -0.0446 -0.0785 -0.0385 0.0021 0.0938 -0.0487 0.0276 0.2505 -0.5982 0.0361 46 O23 2pz 0.0952 0.0786 -0.1286 -0.1501 -0.1706 0.0222 0.0104 0.0902 -0.1609 0.0422 47 O23 3d2- -0.0114 0.0019 -0.0173 0.0085 0.0006 0.0053 -0.0043 -0.0129 -0.0056 -0.0039 48 O23 3d1- -0.0036 -0.0024 -0.0004 0.0025 0.0021 -0.0009 0.0005 0.0006 0.0005 0.0017 49 O23 3d0 0.0033 0.0012 0.0073 -0.0043 -0.0021 -0.0014 0.0000 0.0130 0.0089 0.0032 50 O23 3d1+ -0.0019 -0.0020 -0.0021 0.0001 0.0022 0.0004 -0.0006 0.0014 -0.0012 -0.0006 51 O23 3d2+ 0.0057 -0.0009 0.0095 -0.0058 -0.0004 -0.0027 -0.0042 0.0102 0.0043 -0.0009 52 N12 1s 0.0653 0.0166 -0.0853 -0.0868 -0.0063 -0.0131 0.0007 0.0076 -0.0077 0.0050 53 N12 2px -0.1627 -0.0402 0.2133 0.2208 0.0131 0.0357 0.0035 -0.0149 0.0155 -0.0085 54 N12 2px -0.1729 -0.0483 0.2340 0.2392 0.0211 0.0409 -0.0131 -0.0249 0.0231 -0.0216 55 N12 2py -0.2764 -0.0681 0.3663 0.3768 0.0220 0.0581 -0.0064 -0.0318 0.0358 -0.0234 56 N12 2py -0.3567 -0.0894 0.4590 0.4808 0.0334 0.0719 0.0015 -0.0300 0.0425 -0.0420 57 N12 2pz -0.2313 -0.0568 0.3033 0.3133 0.0184 0.0393 -0.0024 -0.0246 0.0237 -0.0213 58 N12 2pz -0.2779 -0.0678 0.3673 0.3794 0.0241 0.0677 -0.0047 -0.0292 0.0591 -0.0350 59 N3 2py 0.0024 0.0007 -0.0013 -0.0024 -0.0003 -0.0017 0.0026 -0.0033 0.0045 -0.0042 60 N3 2py -0.0290 -0.0041 0.0266 0.0337 0.0002 0.0013 -0.0054 0.0088 -0.0010 -0.0020 61 N45 1s 0.0056 -0.0548 -0.0156 0.0030 0.1238 -0.0090 -0.0003 -0.0042 0.0150 -0.0180 62 N45 2px -0.0153 0.1346 0.0400 -0.0051 -0.3131 0.0216 0.0021 0.0084 -0.0318 0.0510 63 N45 2px -0.0289 0.1219 0.0564 0.0139 -0.2861 0.0084 0.0042 0.0056 -0.0345 0.0533 64 N45 2py -0.0260 0.2295 0.0678 -0.0094 -0.5350 0.0349 0.0003 0.0165 -0.0617 0.0890 65 N45 2py -0.0324 0.2940 0.0812 -0.0145 -0.6761 0.0424 -0.0009 0.0229 -0.0659 0.1323 66 N45 2pz 0.0217 -0.1889 -0.0559 0.0074 0.4389 -0.0244 -0.0009 -0.0111 0.0455 -0.0741 67 N45 2pz 0.0036 -0.1936 -0.0352 0.0316 0.4480 -0.0493 0.0010 -0.0266 0.0766 -0.0978 68 N6 2py 0.0002 -0.0021 -0.0008 -0.0002 0.0044 -0.0013 0.0010 0.0008 -0.0030 0.0002 69 N6 2py 0.0091 0.0372 -0.0090 -0.0188 -0.0813 0.0134 0.0008 0.0061 -0.0013 0.0189 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0021 1.0018 0.9884 0.0220 0.0200 0.0184 0.0136 0.0090 0.0077 0.0068 1 FE1 2py -0.0035 0.0029 0.0001 -0.0054 0.0064 -0.0175 -0.0002 -0.0497 -0.0136 0.0174 2 FE1 2py -0.0256 0.0214 0.0006 -0.0430 0.0538 -0.1443 -0.0015 -0.4416 -0.1221 0.1617 3 FE1 2py -0.0016 -0.0004 0.0016 0.0136 0.0266 0.0365 0.0016 0.2682 0.0815 -0.1215 4 FE1 2py 0.0481 -0.0278 -0.0370 -0.0503 -0.2042 0.3018 -0.0025 0.6750 0.2982 -0.4888 5 FE1 2py -0.0521 0.0422 -0.0098 -0.0219 0.0658 -0.0739 0.0005 0.0570 0.1828 0.1668 6 FE1 3d2- 0.4443 -0.4805 -0.4220 -0.0991 0.0472 -0.0409 -0.0022 0.1548 -0.2122 0.4342 7 FE1 3d2- 0.1308 -0.1444 -0.1287 0.0712 -0.0838 0.0490 0.0011 -0.1968 0.3099 -0.9153 8 FE1 3d2- -0.0494 0.0665 -0.0319 -0.0426 0.0779 -0.0751 -0.0042 -0.2234 0.1022 0.0620 9 FE1 3d1- 0.4125 -0.4481 0.4521 0.0536 0.1091 0.0178 0.0032 -0.0591 0.4480 0.2721 10 FE1 3d1- 0.1279 -0.1427 0.1510 -0.0177 -0.1378 -0.0040 -0.0036 0.1041 -0.8203 -0.6516 11 FE1 3d1- -0.0875 0.0718 0.0147 0.0373 0.1421 -0.1776 0.0050 -0.1430 -0.1157 0.2242 12 FE1 4f3- -0.0001 0.0001 0.0000 -0.0001 0.0001 -0.0003 0.0135 0.0000 -0.0003 0.0000 13 FE1 4f2- 0.0000 -0.0002 0.0001 -0.0042 0.0058 -0.0041 0.0001 -0.0007 0.0023 -0.0064 14 FE1 4f1- -0.0009 0.0006 -0.0003 0.0043 0.0040 -0.0054 0.0002 0.0037 0.0153 0.0076 15 FE2 2py -0.0005 -0.0005 -0.0007 -0.0196 -0.0051 0.0153 0.0001 -0.0204 0.0163 -0.0104 16 FE2 2py -0.0035 -0.0039 -0.0050 -0.1568 -0.0408 0.1240 0.0013 -0.1770 0.1447 -0.0934 17 FE2 2py -0.0006 -0.0027 0.0056 0.0403 0.0108 -0.0334 0.0006 0.1119 -0.0924 0.0675 18 FE2 2py -0.0248 0.0286 0.0322 0.4217 0.1309 -0.4249 -0.0154 0.1451 -0.3652 0.2542 19 FE2 2py 0.0246 0.0052 -0.0292 -0.0366 -0.0257 -0.0156 -0.0073 0.0458 -0.0059 -0.0258 20 FE2 3d2- -0.6467 -0.5997 0.1654 -0.0128 0.0278 -0.1105 0.0010 0.1043 0.0215 -0.1154 21 FE2 3d2- -0.1385 -0.1319 0.0268 0.0147 -0.0265 0.1169 -0.0014 -0.1548 -0.0576 0.1858 22 FE2 3d2- -0.0147 0.0419 -0.0226 0.0223 0.0041 0.1062 -0.0062 -0.1057 0.0713 0.1360 23 FE2 3d1- -0.1700 -0.1584 -0.6190 -0.1014 -0.0126 0.0291 -0.0026 -0.0928 -0.1342 -0.0103 24 FE2 3d1- -0.0426 -0.0387 -0.1203 0.0893 0.0114 -0.0407 0.0053 0.1423 0.2385 0.0001 25 FE2 3d1- -0.0461 0.0192 0.0805 0.2393 0.0738 -0.1573 -0.0149 -0.0658 -0.1276 0.1959 26 FE2 4f3- -0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0055 -0.0001 0.0000 0.0000 27 FE2 4f2- 0.0006 0.0008 -0.0003 0.0011 -0.0006 0.0054 0.0001 -0.0076 -0.0012 0.0034 28 FE2 4f1- 0.0002 0.0001 0.0005 0.0017 -0.0015 0.0011 0.0002 0.0051 0.0134 0.0034 29 H23 1s 0.0427 -0.0468 0.0309 0.0596 -0.5092 -0.2454 -0.0063 -0.1789 -0.1231 0.0123 30 H23 1s 0.0736 -0.0901 0.0493 0.1071 -0.6801 -0.2424 -0.0124 -0.1111 -0.0488 -0.0301 31 O1 2py 0.0103 0.0469 0.0625 -0.5487 0.0129 -0.3943 -0.5474 0.1868 0.0873 -0.0319 32 O1 2py 0.0147 0.0335 0.0635 0.3193 0.0007 0.2788 0.5156 -0.2123 -0.2497 0.1209 33 O1 2py 0.0278 -0.0423 0.0431 0.1461 -0.0329 0.1715 0.3514 -0.1236 -0.2394 -0.0409 34 O1 3d2- -0.0010 0.0016 0.0029 -0.0093 0.0075 0.0026 0.0427 -0.0515 -0.1458 0.0677 35 O1 3d1- 0.0017 -0.0013 -0.0010 -0.0166 -0.0042 0.0014 -0.0075 0.0080 0.0597 -0.1319 36 O23 1s 0.0651 -0.0836 0.0358 -0.1889 -0.3070 -0.1650 -0.0016 -1.1051 -0.1665 -0.0962 37 O23 1s -0.1259 0.1609 -0.0463 0.0761 0.2993 0.1423 -0.0055 -0.2295 0.1502 0.3147 38 O23 2px -0.0448 0.0020 -0.0873 0.6720 -0.5172 0.1647 -0.9131 -0.0169 0.1003 0.1983 39 O23 2px -0.0599 0.0283 -0.0918 -0.3275 0.1176 -0.2422 0.8545 0.0418 0.1634 -0.0475 40 O23 2px -0.0272 0.0420 -0.0359 -0.1778 0.0236 -0.1204 0.5725 -0.0698 0.1267 0.0046 41 O23 2py -0.0565 0.0993 -0.0247 0.0245 -0.8829 -0.5238 0.5265 0.3562 0.3302 0.2829 42 O23 2py -0.0728 0.1171 -0.0312 0.0982 0.2112 0.1577 -0.5002 -0.3666 -0.1929 0.1541 43 O23 2py 0.0041 -0.0115 0.0260 0.0326 0.0009 0.1435 -0.3424 -0.3991 -0.2624 -0.0709 44 O23 2pz -0.1011 0.0219 0.1499 -0.5605 -0.4842 0.8882 -0.0087 0.1876 -0.0430 0.2957 45 O23 2pz -0.1061 0.0458 0.1205 0.1931 0.3108 -0.5061 0.0097 -0.0909 0.0671 -0.0977 46 O23 2pz -0.0991 0.0621 0.0461 0.1804 0.2867 -0.2409 0.0160 -0.0898 0.1088 -0.0085 47 O23 3d2- 0.0089 -0.0089 0.0038 -0.0004 -0.0540 -0.0228 -0.0445 -0.1145 -0.1934 -0.0368 48 O23 3d1- 0.0084 -0.0089 -0.0017 -0.0081 -0.0191 0.0064 0.0072 -0.0089 0.0705 -0.0658 49 O23 3d0 -0.0049 0.0050 -0.0059 -0.0101 0.0268 0.0570 -0.0002 -0.1173 0.2022 0.0284 50 O23 3d1+ 0.0028 -0.0035 0.0004 0.0159 -0.0052 0.0011 -0.0139 -0.0141 -0.0287 0.1147 51 O23 3d2+ -0.0064 0.0070 0.0010 -0.0101 0.0417 0.0172 -0.0706 0.0039 -0.0572 0.0976 52 N12 1s -0.0156 0.0132 -0.0032 -0.0107 0.0045 -0.0231 -0.0002 -0.0394 -0.0098 -0.0080 53 N12 2px 0.0458 -0.0416 0.0061 0.0316 -0.0143 0.0475 0.0185 0.0642 0.0181 -0.0614 54 N12 2px 0.0796 -0.0778 0.0210 0.0195 -0.0875 0.0669 -0.0339 0.1464 -0.1463 -0.3317 55 N12 2py 0.0805 -0.0728 0.0164 0.0371 -0.0418 0.0990 -0.0101 0.1551 -0.0137 -0.0859 56 N12 2py 0.1511 -0.1429 0.0308 0.0363 -0.1289 0.1152 0.0180 0.0668 -0.2417 -0.6496 57 N12 2pz 0.0636 -0.0588 0.0166 0.0184 -0.0236 0.0537 0.0002 0.1261 -0.0233 -0.0605 58 N12 2pz 0.1278 -0.1174 0.0186 0.0390 -0.1386 0.1702 -0.0015 0.0917 -0.1427 -0.5419 59 N3 2py 0.0006 -0.0004 0.0029 -0.0088 -0.0082 0.0078 0.0100 0.0214 -0.0207 0.0099 60 N3 2py 0.0059 -0.0038 -0.0023 0.0065 0.0148 -0.0027 -0.0193 -0.0948 0.0054 -0.0360 61 N45 1s 0.0067 0.0042 -0.0208 -0.0333 -0.0110 0.0157 0.0003 -0.0248 0.0464 -0.0239 62 N45 2px -0.0204 -0.0163 0.0566 0.0685 0.0182 -0.0257 0.0051 0.0329 -0.1000 0.0572 63 N45 2px -0.0114 -0.0260 0.0639 0.0132 0.0098 -0.0567 0.0065 0.0181 -0.0593 -0.0483 64 N45 2py -0.0318 -0.0228 0.1000 0.1239 0.0402 -0.0662 -0.0051 0.0665 -0.1830 0.0883 65 N45 2py -0.0523 -0.0354 0.1461 0.0680 0.0184 -0.0190 -0.0068 -0.1126 -0.0733 0.0342 66 N45 2pz 0.0231 0.0181 -0.0797 -0.0827 -0.0273 0.0487 0.0013 -0.0569 0.1399 -0.0617 67 N45 2pz 0.0487 0.0159 -0.1116 -0.1776 -0.0450 0.0697 0.0090 0.0804 0.1119 -0.1189 68 N6 2py 0.0018 0.0027 0.0007 0.0023 0.0042 -0.0107 0.0033 0.0052 -0.0051 -0.0054 69 N6 2py -0.0158 0.0049 0.0162 0.0215 0.0004 0.0409 -0.0002 -0.0720 0.0133 0.0592 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0054 0.0045 0.0041 0.0038 0.0032 0.0032 0.0031 0.0030 0.0028 1 FE1 2py 0.0160 0.0531 0.0242 0.0155 -0.0248 0.0008 -0.0090 -0.0001 -0.0076 -0.0129 2 FE1 2py 0.1502 0.5009 0.2387 0.1568 -0.2504 0.0079 -0.0820 -0.0003 -0.0882 -0.1460 3 FE1 2py -0.1330 -0.5073 -0.2526 -0.1816 0.3055 -0.0107 0.1376 0.0015 0.0828 0.1669 4 FE1 2py 0.1268 -0.3629 -0.3657 0.3213 -0.8099 -0.0018 0.2736 0.0048 0.0319 -0.2352 5 FE1 2py 0.0046 -0.2368 0.1119 0.2399 0.1276 0.0025 -0.0232 -0.0005 -0.0006 0.0538 6 FE1 3d2- 0.1383 -0.1193 -0.0305 -0.0468 -0.0651 0.0009 -0.0070 -0.0003 -0.0209 -0.0510 7 FE1 3d2- -0.3034 0.3310 -0.0350 -0.0004 0.1481 -0.0011 -0.0479 -0.0008 0.0595 0.1242 8 FE1 3d2- -0.1146 -0.0176 -0.0199 -0.1698 0.0554 0.0010 -0.0234 -0.0018 0.0630 -0.0781 9 FE1 3d1- -0.1154 -0.0290 0.1018 -0.0348 -0.1725 -0.0018 0.0532 0.0012 -0.0543 -0.0378 10 FE1 3d1- 0.1915 0.1209 -0.3398 -0.0858 0.3674 0.0061 -0.2110 -0.0049 0.1371 0.0911 11 FE1 3d1- -0.0369 -0.0603 0.0060 -0.2214 0.2913 -0.0005 -0.0178 0.0007 -0.2055 0.0877 12 FE1 4f3- -0.0003 -0.0007 -0.0001 0.0015 0.0003 -0.1544 -0.0046 -0.0276 -0.0003 0.0004 13 FE1 4f2- -0.0085 -0.0140 -0.0280 -0.0570 0.0428 0.0009 -0.0572 -0.0019 0.0393 0.0050 14 FE1 4f1- 0.0137 0.0111 -0.0389 -0.0407 0.0703 0.0041 -0.1034 -0.0028 0.0655 0.0357 15 FE2 2py 0.0448 -0.0338 -0.0069 0.0152 -0.0177 -0.0005 0.0147 0.0001 0.0216 0.0073 16 FE2 2py 0.4095 -0.3154 -0.0640 0.1466 -0.1756 -0.0048 0.1497 0.0014 0.2228 0.0771 17 FE2 2py -0.3340 0.2558 0.0586 -0.1512 0.1724 0.0060 -0.1834 -0.0021 -0.2572 -0.0952 18 FE2 2py -0.6030 0.4929 0.0862 -0.0157 0.2018 0.0059 -0.2478 0.0010 -0.5132 0.3295 19 FE2 2py -0.0239 0.2342 0.0274 -0.1057 0.0200 -0.0071 0.1964 0.0028 0.2418 -0.0659 20 FE2 3d2- 0.1454 -0.0350 0.3189 -0.2197 -0.1101 -0.0035 0.0860 0.0026 0.0437 0.2100 21 FE2 3d2- -0.3271 0.0230 -0.6294 0.4529 0.2068 0.0106 -0.2700 -0.0069 -0.1550 -0.4440 22 FE2 3d2- 0.0407 -0.0287 -0.1235 0.0209 -0.0071 -0.0034 0.0846 0.0017 0.0763 0.3048 23 FE2 3d1- -0.3439 -0.1750 0.1235 -0.0521 -0.1402 0.0028 -0.0626 -0.0006 -0.0365 0.1296 24 FE2 3d1- 0.7235 0.3964 -0.1848 0.0599 0.3441 -0.0113 0.2781 0.0039 0.1657 -0.3270 25 FE2 3d1- -0.1765 0.1043 -0.0633 0.1300 0.0529 0.0015 -0.0791 0.0019 -0.1105 0.3695 26 FE2 4f3- 0.0000 -0.0005 0.0001 0.0002 -0.0003 0.0021 0.0004 -0.0193 -0.0003 0.0010 27 FE2 4f2- 0.0000 -0.0037 0.0043 0.0056 -0.0084 -0.0010 0.0336 0.0012 0.0012 0.0370 28 FE2 4f1- -0.0027 0.0041 0.0009 -0.0153 -0.0104 0.0009 -0.0240 -0.0009 0.0086 0.0002 29 H23 1s 0.0813 -0.0748 0.1575 0.2702 -0.1903 -0.0049 0.1126 0.0004 -0.0147 -0.0701 30 H23 1s 0.1174 -0.0458 0.0520 0.2177 -0.1878 -0.0036 0.0435 0.0018 -0.0198 -0.0028 31 O1 2py -0.0856 0.0816 -0.1167 0.0833 0.0046 0.0700 -0.0601 0.0463 0.0423 -0.0355 32 O1 2py 0.1836 -0.1360 0.1644 -0.1909 0.0377 -0.1223 0.0954 -0.0830 -0.0832 0.0522 33 O1 2py 0.1745 -0.0241 0.0597 -0.1185 -0.0370 0.1806 -0.1351 0.0802 -0.0376 -0.1030 34 O1 3d2- 0.1047 -0.0580 0.0906 -0.2635 0.0091 0.4166 -0.3035 0.3722 0.1487 -0.1811 35 O1 3d1- -0.0443 -0.0918 0.2258 -0.0639 0.0201 -0.3714 -0.1621 0.4252 -0.1417 -0.6200 36 O23 1s -0.1245 -0.1753 -0.1180 -0.2293 0.7080 -0.0245 0.6854 0.0220 -0.0847 0.1944 37 O23 1s -0.0808 -0.3229 -0.0932 0.1141 0.2110 -0.0268 0.9125 0.0294 -0.1896 0.1769 38 O23 2px 0.0774 -0.1369 0.0784 -0.1967 -0.0323 0.1184 -0.0430 0.0822 -0.0180 0.0159 39 O23 2px -0.0695 0.0784 0.0003 0.4989 -0.1846 -0.2129 0.2284 -0.1435 0.0137 -0.0857 40 O23 2px -0.0786 -0.0145 -0.0598 0.0794 -0.0590 0.3019 0.0918 0.1461 -0.0276 0.0820 41 O23 2py -0.0602 -0.0605 -0.1029 -0.1538 -0.0534 -0.0625 -0.2054 -0.0545 0.0489 -0.0415 42 O23 2py 0.2805 -0.1540 0.3374 0.4503 -0.2326 0.1018 0.6029 0.1010 -0.1386 -0.0460 43 O23 2py 0.1903 -0.0799 0.0080 -0.0901 -0.1776 -0.1784 -0.1181 -0.0864 -0.1097 -0.0768 44 O23 2pz -0.1785 0.2725 0.2063 -0.0742 -0.0768 -0.0069 0.1540 0.0052 -0.0477 0.0288 45 O23 2pz 0.2256 -0.6592 -0.2927 0.1931 -0.0657 0.0131 -0.2221 -0.0091 0.0595 -0.1459 46 O23 2pz 0.3121 -1.1175 -0.3701 0.2683 -0.0797 -0.0036 0.2097 0.0030 0.0031 0.0864 47 O23 3d2- 0.0774 0.0121 0.2243 0.4436 -0.4641 -0.3956 -0.3565 -0.3931 0.3785 -0.1224 48 O23 3d1- 0.0579 0.5382 0.3298 -0.1284 0.1832 0.3846 -0.3242 -0.4329 -0.0968 -0.1452 49 O23 3d0 -0.1169 -0.0160 -0.2273 -0.1664 -0.0336 0.0224 -0.6850 -0.0229 0.7941 0.1829 50 O23 3d1+ 0.0839 0.4160 -0.0734 0.0073 0.0765 -0.6535 -0.0754 0.7352 0.1222 0.6300 51 O23 3d2+ 0.0767 -0.0762 -0.0222 -0.5572 0.2756 -0.7109 -0.1597 -0.6607 -0.0604 -0.1389 52 N12 1s 0.0116 0.0670 -0.1143 -0.1015 -0.1666 -0.0013 0.0329 0.0008 -0.0216 -0.0200 53 N12 2px -0.0287 -0.1063 0.1785 0.1760 0.2855 -0.0030 -0.0623 -0.0014 0.0557 0.0447 54 N12 2px 0.0093 0.1876 -0.3562 -0.2665 -0.4219 -0.1294 0.0731 0.0569 -0.1376 -0.0655 55 N12 2py -0.0297 -0.1742 0.3067 0.3164 0.4994 0.0070 -0.1156 -0.0030 0.1010 0.0765 56 N12 2py 0.0362 0.2466 -0.6909 -0.5075 -0.7168 0.0673 0.1493 -0.0276 -0.1231 -0.1171 57 N12 2pz -0.0177 -0.1520 0.2310 0.2563 0.4265 0.0037 -0.0998 -0.0025 0.0798 0.0659 58 N12 2pz 0.0397 0.2366 -0.5637 -0.3688 -0.6652 -0.0016 0.0872 0.0016 -0.0010 -0.1142 59 N3 2py 0.0087 0.0058 -0.0005 0.0065 0.0002 -0.0027 -0.0036 0.0001 0.0023 -0.0006 60 N3 2py 0.0070 -0.0401 -0.0384 -0.0189 0.0017 -0.0726 0.0035 0.0304 0.0595 -0.0032 61 N45 1s 0.1043 -0.0477 -0.0150 0.0328 -0.0141 0.0048 -0.1460 -0.0016 -0.1733 0.0835 62 N45 2px -0.2287 0.0874 -0.0145 -0.0148 0.0321 -0.0049 0.1883 0.0019 0.2427 -0.1468 63 N45 2px -0.0964 -0.1099 -0.0257 0.0662 -0.0410 0.0125 -0.4480 -0.0563 -0.5846 0.0746 64 N45 2py -0.4149 0.1262 0.0322 -0.0577 0.0302 -0.0113 0.3363 0.0029 0.4283 -0.2063 65 N45 2py -0.1501 -0.2136 -0.1464 0.1675 -0.0844 0.0295 -0.8398 0.0198 -0.9953 0.4381 66 N45 2pz 0.3407 -0.1012 -0.0491 0.0649 -0.0116 0.0090 -0.2841 -0.0028 -0.3599 0.1580 67 N45 2pz 0.2174 0.0925 0.1255 -0.1787 0.0356 -0.0200 0.6092 0.0062 0.7351 -0.4838 68 N6 2py -0.0100 -0.0118 0.0291 -0.0167 -0.0128 0.0004 0.0082 0.0004 0.0077 0.0224 69 N6 2py 0.0027 -0.0071 -0.0494 0.0238 -0.0066 -0.0012 -0.0178 -0.0295 0.0230 0.1477 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0024 0.0024 0.0022 0.0021 0.0020 0.0019 0.0019 0.0019 0.0018 0.0012 1 FE1 2py 0.0359 0.0071 0.0285 -0.0537 -0.0024 0.0005 -0.0007 0.0001 0.0432 -0.0035 2 FE1 2py 0.4049 0.0685 0.3444 -0.6326 -0.0242 0.0082 -0.0090 0.0011 0.5429 -0.0389 3 FE1 2py -0.5119 -0.1133 -0.4675 0.8303 0.0411 -0.0071 0.0124 -0.0016 -0.7695 0.1052 4 FE1 2py 0.6180 -0.0702 0.1528 -0.1180 -0.2499 -0.0552 -0.0007 0.0000 0.8351 -0.7388 5 FE1 2py 0.1101 -0.0528 0.0304 -0.0233 -0.0154 -0.0132 0.0024 -0.0031 0.0406 -0.0320 6 FE1 3d2- 0.1968 -0.0011 0.0600 0.0819 0.0102 0.0052 0.0007 0.0000 -0.1043 -0.0655 7 FE1 3d2- -0.5713 0.0327 -0.1079 -0.3748 -0.0077 -0.0091 -0.0042 0.0001 0.3629 0.2867 8 FE1 3d2- 0.2402 -0.2334 0.1601 0.0566 0.1325 -0.0011 -0.0023 0.0043 -0.3019 0.3521 9 FE1 3d1- -0.1070 0.0120 -0.0712 -0.0156 -0.0020 0.0048 0.0007 -0.0005 0.0433 -0.0192 10 FE1 3d1- 0.2538 0.0188 0.2614 -0.1046 0.0233 -0.0049 -0.0042 0.0020 -0.0709 0.0912 11 FE1 3d1- -0.2574 0.1394 -0.1083 -0.1503 0.0614 0.0436 0.0048 -0.0058 0.0703 -0.0132 12 FE1 4f3- -0.0012 -0.0022 0.0108 -0.0053 0.0125 0.0190 0.9705 -0.1739 0.0074 -0.0002 13 FE1 4f2- -0.1823 -0.0164 0.1652 -0.6406 0.2084 0.0295 -0.0037 0.0013 -0.6512 -0.0714 14 FE1 4f1- 0.3551 0.3487 -0.8033 -0.2601 0.0124 0.0097 0.0085 -0.0020 -0.0355 0.0667 15 FE2 2py -0.0049 0.0744 0.0289 0.0068 0.0181 0.0018 -0.0004 0.0002 -0.0015 0.0330 16 FE2 2py -0.0544 0.8394 0.3373 0.0833 0.2084 0.0222 -0.0044 0.0028 -0.0148 0.4888 17 FE2 2py 0.0658 -0.9919 -0.4156 -0.1039 -0.2820 -0.0284 0.0058 -0.0035 0.0320 -0.7647 18 FE2 2py -0.1621 0.3231 0.1758 0.1182 0.3841 0.0385 -0.0051 0.0025 -0.2537 1.5960 19 FE2 2py 0.0211 0.0865 0.0130 0.0147 -0.0029 0.0120 -0.0030 0.0029 -0.0608 -0.1288 20 FE2 3d2- 0.0896 -0.1098 -0.0081 -0.0130 -0.0102 0.0141 0.0005 -0.0005 -0.0271 0.0922 21 FE2 3d2- -0.2093 0.2942 0.0352 0.0233 0.0294 -0.0367 -0.0019 0.0018 0.0804 -0.2841 22 FE2 3d2- 0.1098 -0.0890 0.0031 -0.0463 -0.0486 0.0090 0.0070 -0.0051 0.0392 0.0398 23 FE2 3d1- 0.0144 0.1625 0.0435 -0.0023 0.0000 0.0067 -0.0004 0.0003 0.0211 -0.2149 24 FE2 3d1- -0.0382 -0.4476 -0.1412 0.0245 -0.0034 -0.0151 0.0017 -0.0010 -0.0876 0.6786 25 FE2 3d1- -0.0551 0.0838 0.0288 -0.0304 0.1595 0.0259 0.0011 -0.0019 -0.1072 -0.1621 26 FE2 4f3- 0.0004 0.0014 0.0012 -0.0003 0.0032 -0.0337 -0.1754 -0.9830 -0.0011 0.0002 27 FE2 4f2- 0.0343 -0.0885 -0.0554 0.0456 0.6624 -0.7206 0.0098 0.0249 0.1126 -0.0751 28 FE2 4f1- 0.0064 0.1051 0.0794 -0.0785 -0.6770 -0.6878 0.0256 0.0172 -0.1628 0.0891 29 H23 1s -0.1438 -0.0352 -0.1866 0.0299 0.0266 0.0070 0.0024 -0.0008 -0.1575 -0.0587 30 H23 1s -0.0088 -0.0995 0.1293 0.0561 0.0498 0.0358 -0.0035 0.0003 0.2925 0.0819 31 O1 2py -0.0550 0.0117 0.0186 -0.0254 0.0208 -0.0072 0.0146 -0.0082 0.0540 0.0610 32 O1 2py 0.1357 -0.0074 -0.0357 0.0906 -0.0424 0.0164 -0.0188 0.0113 -0.1747 -0.1533 33 O1 2py -0.2335 0.0781 -0.1010 -0.0114 -0.0360 0.0090 -0.0432 0.0118 -0.0077 -0.1357 34 O1 3d2- -0.5058 0.0174 -0.1420 -0.0626 -0.0079 -0.0325 0.0842 -0.0216 0.2796 0.0984 35 O1 3d1- 0.2498 0.0254 0.0603 0.1374 0.0668 -0.0072 -0.0536 -0.0009 -0.1919 0.0909 36 O23 1s 0.3566 -0.4762 -0.2174 0.4857 -0.0846 -0.0295 0.0083 -0.0019 -0.2693 0.4002 37 O23 1s 0.7488 -0.4580 -0.2683 0.7674 -0.1619 -0.0695 0.0113 -0.0019 -0.1602 0.1520 38 O23 2px 0.0649 0.0788 0.0391 -0.0224 -0.0188 0.0081 0.0266 -0.0149 -0.0187 -0.1532 39 O23 2px -0.1236 -0.2296 -0.1556 0.1494 0.0499 -0.0128 -0.0357 0.0213 0.0467 0.3071 40 O23 2px 0.1279 -0.2040 0.0350 0.0629 0.0371 0.0036 -0.0693 0.0209 -0.0730 0.2126 41 O23 2py 0.0034 0.1625 0.1047 -0.0867 0.0114 -0.0006 -0.0166 0.0090 0.0709 -0.1328 42 O23 2py 0.0583 -0.4192 -0.3408 0.4344 -0.0030 0.0102 0.0280 -0.0144 -0.2594 0.2052 43 O23 2py -0.2569 -0.1792 -0.1383 0.0977 0.0025 0.0305 0.0473 -0.0128 -0.1562 0.1239 44 O23 2pz -0.0314 -0.1796 -0.0633 -0.0609 0.0695 0.0197 0.0005 -0.0014 -0.0825 0.4233 45 O23 2pz 0.2727 0.3639 0.0856 0.2385 -0.2382 -0.0446 0.0015 0.0025 0.1960 -1.3165 46 O23 2pz 0.0202 -0.1848 -0.0585 -0.2061 -0.0999 0.0096 0.0139 -0.0147 0.3795 -0.6770 47 O23 3d2- -0.3650 -0.2497 -0.3519 0.1934 -0.0466 -0.0305 -0.0785 0.0207 -0.1625 0.1437 48 O23 3d1- 0.0730 0.4974 0.1116 0.5932 0.1036 -0.0023 0.0613 0.0005 -0.4266 -0.4777 49 O23 3d0 0.5104 -0.3164 0.2628 0.1251 0.0502 0.0347 -0.0031 -0.0002 -0.0411 0.2144 50 O23 3d1+ -0.2412 0.2584 -0.0067 0.1823 -0.0213 0.0022 -0.0941 -0.0014 -0.0246 -0.3838 51 O23 3d2+ -0.3640 0.1628 0.0370 -0.1853 0.0133 -0.0255 -0.1512 0.0389 0.4177 0.0291 52 N12 1s -0.0163 -0.0015 -0.0265 0.0403 0.0015 0.0004 0.0004 -0.0001 -0.0467 -0.0053 53 N12 2px -0.0120 0.0018 0.0421 -0.0921 -0.0075 -0.0039 -0.0023 0.0012 0.1069 0.0033 54 N12 2px -0.0384 0.0893 -0.0472 0.0020 -0.0283 0.0080 0.0218 -0.0020 0.0914 -0.0895 55 N12 2py 0.0441 0.0116 0.1015 -0.1620 -0.0170 -0.0061 -0.0024 0.0001 0.2029 -0.0275 56 N12 2py 0.0260 -0.0254 -0.0254 0.0302 -0.0090 0.0067 -0.0086 -0.0009 -0.0237 -0.0114 57 N12 2pz 0.0531 0.0139 0.0795 -0.1099 -0.0107 -0.0057 -0.0019 0.0004 0.1329 -0.0292 58 N12 2pz 0.1452 -0.0261 -0.0066 0.0616 -0.0190 -0.0220 -0.0014 0.0028 -0.0100 -0.0792 59 N3 2py 0.0286 0.0040 0.0122 -0.0005 -0.0015 0.0003 -0.0007 0.0006 0.0072 -0.0107 60 N3 2py 0.0438 -0.0879 0.0271 0.0164 0.0213 -0.0026 0.0115 0.0004 -0.0925 0.0791 61 N45 1s 0.0029 -0.0476 -0.0100 0.0005 0.0039 -0.0004 -0.0002 -0.0002 -0.0104 0.0116 62 N45 2px -0.0284 0.1073 0.0209 -0.0006 0.0040 0.0021 -0.0020 -0.0028 0.0166 -0.0014 63 N45 2px -0.0411 0.0137 0.0265 0.0453 0.0445 0.0175 -0.0086 -0.0330 -0.0187 0.2296 64 N45 2py -0.0263 0.2012 0.0528 0.0055 0.0198 0.0033 0.0006 0.0023 0.0204 0.0662 65 N45 2py 0.0019 -0.0188 0.0408 0.0495 0.0882 0.0016 0.0015 0.0218 -0.0486 0.1673 66 N45 2pz 0.0180 -0.1629 -0.0377 0.0051 0.0013 0.0005 0.0003 -0.0002 -0.0290 0.0113 67 N45 2pz 0.0377 -0.0503 -0.0508 -0.0114 -0.0914 0.0096 -0.0011 0.0017 0.0473 -0.3107 68 N6 2py 0.0112 0.0087 0.0084 0.0031 0.0065 -0.0005 -0.0012 -0.0016 -0.0039 0.0348 69 N6 2py 0.0353 -0.0163 -0.0020 -0.0146 0.0057 -0.0160 -0.0004 -0.0212 -0.0080 -0.1140 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py 0.0000 -0.0050 0.0002 0.0073 0.0057 0.0014 0.0022 0.0023 0.0003 -0.0018 2 FE1 2py -0.0147 -0.0718 -0.0092 0.1068 0.1776 0.0059 0.0866 0.0929 0.0103 0.0735 3 FE1 2py 0.0597 0.1533 -0.0056 -0.1744 -0.2711 0.0012 -0.1930 -0.2098 -0.0215 -0.1318 4 FE1 2py -0.8222 0.4820 1.1541 -1.1250 -1.8232 -1.0261 0.4799 0.5967 -0.0468 0.0925 5 FE1 2py -0.1344 -0.0229 -0.0409 -0.1592 0.2231 -0.1548 0.0000 0.0026 -0.0152 0.3194 6 FE1 3d2- -0.1024 -0.0209 -0.0266 -0.0315 -0.0448 -0.0768 -0.0232 -0.0233 -0.0071 0.0203 7 FE1 3d2- 0.5108 -0.0189 -0.0258 0.3787 0.4802 0.4193 0.1220 0.1276 0.0463 -0.0524 8 FE1 3d2- -0.9192 -0.2333 -1.4284 0.2282 -0.2089 -0.9397 -0.4573 -0.4712 -0.0793 -0.3362 9 FE1 3d1- -0.1531 0.0440 0.0334 -0.0994 -0.0880 0.0281 -0.0004 -0.0104 -0.0014 -0.0205 10 FE1 3d1- 0.7076 -0.3207 -0.2134 0.6805 0.7109 0.0097 0.0556 0.1015 0.0247 0.1220 11 FE1 3d1- -1.0123 0.2054 -0.0672 -0.4397 0.5015 1.2805 -0.3439 -0.6164 0.0062 0.3950 12 FE1 4f3- 0.0017 -0.0017 0.0023 -0.0026 0.0007 -0.0003 -0.0062 0.0006 0.0306 0.0023 13 FE1 4f2- -0.0492 0.0200 0.0881 -0.1275 -0.0933 -0.0301 0.0215 0.0188 -0.0044 0.0161 14 FE1 4f1- 0.0337 0.0227 -0.0567 -0.0254 -0.0293 -0.0320 0.0015 0.0056 0.0002 0.0097 15 FE2 2py -0.0021 -0.0007 -0.0050 0.0002 0.0027 0.0024 0.0010 0.0007 0.0004 -0.0018 16 FE2 2py -0.0389 -0.0316 -0.0541 -0.0175 0.0482 0.0950 0.0157 -0.0083 0.0021 0.0549 17 FE2 2py 0.0642 0.0308 0.1332 0.0483 -0.0912 -0.1762 -0.0302 0.0158 -0.0050 -0.0973 18 FE2 2py -0.2446 0.1594 -0.7221 -0.3568 0.4200 0.5688 -0.1745 -0.3794 -0.0038 0.2232 19 FE2 2py 0.0650 -0.1548 -0.0071 0.1047 0.0265 0.1855 -0.0969 -0.1848 -0.0332 0.1093 20 FE2 3d2- -0.0233 -0.0176 0.0026 0.0450 -0.0930 0.0729 -0.0162 -0.0307 -0.0001 0.0102 21 FE2 3d2- 0.1088 0.0393 -0.0039 -0.1398 0.3892 -0.2532 0.0820 0.1362 0.0054 -0.0006 22 FE2 3d2- -0.4151 -0.1127 0.1200 0.2519 -0.9565 0.7696 -0.1468 -0.2559 -0.0061 -0.2768 23 FE2 3d1- 0.0598 -0.0152 -0.0382 0.0150 -0.0028 0.0804 0.0199 0.0069 0.0052 0.0190 24 FE2 3d1- -0.2064 0.0910 0.1468 -0.0857 -0.0243 -0.3393 -0.1348 -0.0928 -0.0296 -0.0461 25 FE2 3d1- 0.0368 0.3099 -1.1271 -0.2768 0.1307 1.4622 0.2057 -0.0479 0.0734 -0.0946 26 FE2 4f3- 0.0005 0.0002 -0.0005 0.0009 -0.0005 0.0006 0.0050 -0.0012 -0.0256 0.0007 27 FE2 4f2- 0.0048 -0.0396 0.0368 0.0441 -0.0068 0.0021 -0.0123 -0.0117 -0.0011 0.0130 28 FE2 4f1- 0.0026 0.0618 -0.0508 -0.0345 -0.0084 0.0197 -0.0003 -0.0067 0.0014 0.0123 29 H23 1s -0.1891 1.5897 0.4281 0.6621 0.2187 -0.1645 -0.4402 -0.4012 -0.0352 -0.0582 30 H23 1s 1.5099 0.4286 -0.3671 -2.2647 -1.7577 -0.5156 -0.5413 -0.6890 -0.1438 -0.3791 31 O1 2py -0.0728 0.0542 -0.1891 0.1348 -0.2250 0.0031 0.0880 0.0064 0.1409 -0.2107 32 O1 2py 0.2075 -0.1670 0.5137 -0.2741 0.6766 0.0359 -0.2378 -0.0625 -0.3495 0.6331 33 O1 2py 0.4969 0.1643 0.2980 0.3531 0.0810 0.1345 0.2224 0.1316 0.7393 -0.6021 34 O1 3d2- -0.0415 0.0513 0.0046 -0.1026 -0.0845 0.0239 0.0697 0.0865 -0.0451 -0.0171 35 O1 3d1- 0.0724 -0.0006 -0.0063 -0.0007 -0.0171 0.1100 -0.0186 0.0369 0.0340 -0.0374 36 O23 1s -0.9356 0.1191 0.3621 -0.3349 -0.5637 0.1003 0.8429 0.9015 0.0848 0.0362 37 O23 1s -1.7236 0.3768 1.0892 -0.7687 -1.3476 0.1062 1.9399 2.1092 0.1869 0.0992 38 O23 2px -0.0737 -0.2491 0.2040 0.1312 0.4143 0.0489 0.1778 -0.0259 0.2158 0.2513 39 O23 2px -0.1355 1.0830 -0.4045 -0.7300 -1.6444 -0.3817 -0.5098 -0.0449 -0.5659 -0.8098 40 O23 2px -0.5758 0.0313 -0.2907 -0.4338 -0.5074 -0.3714 -0.1557 -0.7379 1.0309 0.3866 41 O23 2py -0.2839 -0.3061 -0.0764 0.5334 0.2648 0.1732 0.1692 0.3171 -0.0746 -0.0355 42 O23 2py 0.2024 1.5059 0.4543 -1.9106 -1.4897 -0.7723 -0.6441 -1.0090 0.1250 -0.0029 43 O23 2py -0.0174 0.4587 -0.1831 0.2635 -0.7454 -0.1939 -0.3707 -0.0859 -0.6647 -0.9249 44 O23 2pz -0.0593 0.1874 -0.4383 -0.0878 0.2889 0.0545 0.0583 0.0362 0.0172 0.0694 45 O23 2pz -0.1674 -0.3555 1.4616 -0.1159 -1.2223 -0.4164 -0.1431 -0.0677 -0.0732 -0.1871 46 O23 2pz -1.0398 0.8468 -0.2277 -0.7845 0.0747 0.8227 0.5191 0.4632 0.1231 0.6840 47 O23 3d2- -0.4089 -0.6723 -0.0261 -0.3547 -0.1545 0.0471 0.1531 0.1022 0.0527 0.0586 48 O23 3d1- -0.2228 0.1292 -0.0267 -0.2248 -0.1953 -0.1068 0.0691 0.0008 -0.0333 0.0189 49 O23 3d0 0.0803 0.5273 0.1628 0.0059 0.1230 -0.0397 -0.1137 -0.1206 -0.0143 0.1322 50 O23 3d1+ -0.2181 0.0684 -0.0042 -0.1433 -0.0882 -0.1701 -0.0738 0.0514 0.0426 0.0627 51 O23 3d2+ 0.1887 0.4411 0.0321 0.0710 -0.0074 -0.0073 0.0197 -0.0021 0.0878 -0.0371 52 N12 1s 0.0517 0.0038 0.0190 -0.0086 0.0387 0.0162 0.0121 -0.0016 -0.0014 0.0024 53 N12 2px -0.1336 -0.0181 -0.3065 0.1821 -0.0140 -0.3710 0.3621 -0.5849 -0.0785 0.1343 54 N12 2px 0.1859 0.0705 0.3747 -0.0365 0.0131 0.0665 0.5290 -0.3247 -0.1817 0.3541 55 N12 2py -0.2123 0.0414 0.0063 0.0050 -0.2812 -0.1719 -0.1829 0.4727 0.0545 0.2314 56 N12 2py 0.3436 0.0406 0.2183 0.1184 -0.0932 -0.0542 0.0477 0.6265 0.1445 0.3384 57 N12 2pz -0.2200 -0.0363 0.0553 -0.1807 0.2588 0.4499 -0.1455 -0.3205 -0.0262 -0.4337 58 N12 2pz 0.2778 -0.0268 0.1077 -0.0086 0.0050 -0.0917 0.1149 0.1329 -0.0019 -0.5916 59 N3 2py 0.0304 0.0504 0.2610 -0.0770 -0.1469 0.0643 0.5242 -0.0267 -0.0106 -0.0581 60 N3 2py 0.0350 -0.0111 -0.2195 0.1733 -0.0865 -0.2201 0.3954 -0.0177 -0.0838 -0.2033 61 N45 1s 0.0198 0.0124 -0.0036 0.0045 0.0245 -0.0100 0.0043 0.0083 0.0055 -0.0095 62 N45 2px -0.0164 -0.0398 0.0361 0.1260 -0.2009 0.2223 -0.1208 -0.2091 0.6265 0.3748 63 N45 2px 0.0802 0.0694 -0.0178 -0.0842 0.2656 -0.2363 -0.0291 -0.0074 0.4907 0.4424 64 N45 2py -0.0549 0.0062 -0.0578 -0.0168 -0.0169 0.1137 0.1038 0.1045 -0.3460 0.1185 65 N45 2py 0.0316 0.1835 -0.3707 -0.1861 0.2246 0.1566 0.2681 0.2592 -0.2232 -0.0102 66 N45 2pz 0.0195 0.1542 -0.2882 -0.0793 -0.0132 0.3733 0.1796 0.1251 0.0495 0.3225 67 N45 2pz -0.0162 -0.0836 0.2150 0.0791 -0.0816 -0.2835 -0.0182 -0.0031 -0.0248 0.4177 68 N6 2py -0.0135 0.0315 -0.0447 -0.1285 0.1739 -0.1794 0.0945 0.1702 0.3738 -0.3018 69 N6 2py -0.0543 0.0204 -0.1560 -0.0217 -0.1106 0.2433 0.0702 0.1056 0.3003 -0.4260 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0037 0.0005 0.0051 -0.0044 -0.0004 0.0077 0.0252 0.0088 -0.0219 -0.0073 2 FE1 2py -0.1257 -0.0169 -0.0818 0.0674 0.0034 -0.0455 -0.0034 0.0030 -0.0072 0.0022 3 FE1 2py 0.2693 0.0348 0.1663 -0.1996 -0.0359 0.1590 0.0383 0.0028 -0.0061 -0.0136 4 FE1 2py -1.2830 -0.0903 -1.2016 2.6293 0.7082 -1.6919 -0.3490 0.0721 -0.1196 0.4129 5 FE1 2py -0.5650 -0.0632 -0.3703 0.4231 -0.2139 0.2042 -0.6809 -0.3370 0.7661 -0.2338 6 FE1 3d2- 0.0130 0.0081 0.0211 0.0655 0.0530 0.0304 -0.0177 -0.0011 0.0090 0.0073 7 FE1 3d2- -0.0525 -0.0489 -0.0909 -0.5113 -0.3662 -0.0723 0.1248 0.0122 -0.0654 -0.0675 8 FE1 3d2- 0.1072 0.0752 0.2374 0.6099 1.8753 3.1443 0.2056 -0.0362 0.1468 0.1242 9 FE1 3d1- 0.0051 0.0008 0.0003 -0.0181 -0.0168 -0.0599 -0.0149 -0.0075 0.0178 0.0063 10 FE1 3d1- -0.0046 -0.0118 0.0011 -0.1339 0.0354 0.4272 0.1204 0.0479 -0.1189 -0.0624 11 FE1 3d1- 0.4249 0.0216 0.4286 -1.7549 -2.5650 -0.2520 -0.2592 -0.0496 0.2290 0.0807 12 FE1 4f3- 0.0079 -0.0462 0.0019 0.0027 0.0023 0.0012 -0.0014 -0.0153 -0.0078 0.0015 13 FE1 4f2- -0.0255 0.0043 0.0028 0.0874 0.0222 -0.0761 -0.0041 -0.0019 0.0013 0.0009 14 FE1 4f1- -0.0287 -0.0045 -0.0132 0.0013 0.0189 0.0079 -0.0109 0.0092 -0.0153 0.0063 15 FE2 2py -0.0024 -0.0005 -0.0091 0.0005 -0.0066 -0.0013 0.0211 -0.0007 -0.0067 -0.0034 16 FE2 2py 0.0404 0.0133 0.2458 -0.0191 0.0392 0.0348 -0.0131 0.0011 0.0005 -0.0051 17 FE2 2py -0.0675 -0.0241 -0.4940 0.0435 -0.0852 -0.0838 0.0509 -0.0021 -0.0090 0.0174 18 FE2 2py 0.6104 0.1445 1.8866 -0.5586 0.1460 0.7350 -0.1547 0.0878 -0.1069 -0.1121 19 FE2 2py 0.3319 0.1120 0.6468 0.2200 0.1265 0.4037 0.4621 0.1327 -0.2756 0.6234 20 FE2 3d2- -0.0351 -0.0020 -0.0249 0.0580 -0.0602 0.0336 -0.0121 0.0005 0.0043 0.0154 21 FE2 3d2- 0.1501 0.0109 0.1292 -0.2797 0.3241 -0.1915 0.0550 -0.0047 -0.0203 -0.0956 22 FE2 3d2- -0.5073 -0.0539 -0.4758 1.0177 -2.1844 0.6696 0.1951 -0.0553 0.1270 0.3795 23 FE2 3d1- 0.0035 0.0034 0.0506 0.0179 -0.0264 0.0047 -0.0044 0.0035 -0.0084 -0.0164 24 FE2 3d1- -0.0036 -0.0145 -0.2882 -0.1167 0.1282 0.0109 0.0105 -0.0130 0.0416 0.1001 25 FE2 3d1- 0.0044 0.0589 1.8004 0.0313 -1.5002 0.6752 0.2759 -0.0094 -0.0526 -0.3064 26 FE2 4f3- 0.0027 -0.0098 0.0001 0.0001 0.0009 -0.0001 0.0013 0.0123 0.0065 0.0005 27 FE2 4f2- 0.0129 0.0012 -0.0229 -0.0128 -0.0064 -0.0078 -0.0145 0.0062 -0.0082 0.0060 28 FE2 4f1- -0.0050 -0.0003 0.0174 -0.0174 -0.0032 0.0042 -0.0119 0.0045 -0.0064 0.0000 29 H23 1s 0.1596 0.0096 -0.0069 0.3268 -0.0151 0.6504 -0.1259 -0.2845 0.6265 -0.0560 30 H23 1s -0.0920 0.0399 -0.7413 -0.3609 -0.1328 -1.0482 0.6730 1.2919 -2.7692 0.5476 31 O1 2py 0.0009 -0.2154 0.0157 -0.0149 0.0900 -0.0466 0.0019 0.0029 0.0325 -0.0125 32 O1 2py 0.0738 0.5817 -0.0638 -0.1292 -0.4020 0.0628 -0.0506 0.0214 -0.1195 0.0664 33 O1 2py 0.5348 -1.4317 -0.3428 -1.5410 0.1234 -1.8329 0.1612 -0.1312 -0.2259 -0.3794 34 O1 3d2- -0.1210 0.0941 0.0505 0.1907 0.0322 -0.0167 0.0028 -0.0045 0.0131 0.0022 35 O1 3d1- -0.0294 -0.0195 0.0585 0.0561 -0.1163 0.0124 0.0350 -0.0653 -0.0181 -0.0090 36 O23 1s -0.4928 -0.0255 0.7487 0.9769 0.6054 -1.3659 -0.1896 -0.0393 0.0285 -0.1257 37 O23 1s -1.2369 -0.0635 1.6208 2.8602 1.5315 -3.5359 -0.5933 -0.2936 0.4796 -0.4149 38 O23 2px 0.0711 -0.3079 0.0256 -0.0146 -0.0884 0.0190 0.0058 0.0478 -0.0253 -0.0047 39 O23 2px -0.3107 0.8347 -0.0873 0.5580 0.5324 -0.1307 -0.0205 -0.1170 0.0582 0.0555 40 O23 2px 0.1083 -2.1551 -0.0223 1.3379 -0.1034 1.8418 0.3038 0.4706 -1.5474 0.6742 41 O23 2py -0.0538 0.1658 0.0495 -0.1002 0.0280 -0.0831 -0.0031 -0.0138 -0.0215 -0.0317 42 O23 2py 0.0829 -0.4202 -0.1999 0.8397 0.1169 -0.0355 -0.0922 0.0914 -0.0383 0.2365 43 O23 2py 0.0661 1.2603 -0.9582 -1.1565 0.0343 -0.6723 0.9252 1.4031 -2.6609 0.2252 44 O23 2pz -0.3224 -0.0595 -0.0302 -0.2011 -0.0488 0.1554 -0.0006 -0.0147 0.0303 -0.0397 45 O23 2pz 0.8095 0.1710 -0.1804 1.0464 0.2663 -0.9476 -0.0453 0.0550 -0.0980 0.2784 46 O23 2pz -3.0625 -0.5751 -2.5274 -0.8407 -3.8235 -0.8995 -0.8179 -0.3453 0.7741 -0.3364 47 O23 3d2- -0.0182 -0.0890 0.0519 0.0207 0.0021 -0.1612 -0.0308 -0.0071 0.0099 0.0229 48 O23 3d1- -0.1806 -0.0030 -0.1181 0.1512 -0.0191 -0.0645 -0.0293 0.0390 0.0601 -0.0081 49 O23 3d0 0.0564 0.0133 0.0789 -0.0477 -0.0333 -0.0397 -0.0519 -0.0006 0.0133 0.0022 50 O23 3d1+ -0.0638 -0.0363 -0.1344 0.0279 0.1284 -0.0462 -0.0806 -0.0900 -0.0387 0.0183 51 O23 3d2+ -0.0780 -0.1784 0.0385 0.2243 0.0370 0.0814 0.0204 -0.0154 0.0010 -0.0058 52 N12 1s 0.0039 0.0046 0.0348 -0.0277 -0.0726 0.0932 0.6235 0.2941 -0.7922 -0.2508 53 N12 2px 0.0959 0.1668 0.0928 0.1655 -0.2708 -0.2970 0.1657 -0.6916 -0.2203 -0.0853 54 N12 2px 0.0803 0.3589 0.1302 0.0698 -0.7173 -1.0118 -0.2155 1.1504 0.1593 0.2008 55 N12 2py 0.0936 -0.0718 0.1258 -0.2259 -0.1961 0.2821 0.2456 0.2901 0.2430 -0.1229 56 N12 2py -0.2211 -0.2114 -0.1431 0.0966 -0.2177 -0.0136 -0.2054 -0.3801 -0.5632 0.2069 57 N12 2pz -0.1105 -0.0193 -0.1834 0.1150 0.3928 0.0004 -0.2780 0.2022 -0.3135 0.1506 58 N12 2pz -0.2517 -0.0389 -0.2109 0.6763 1.0613 -0.1021 0.6289 -0.2014 0.2048 -0.2541 59 N3 2py -0.0402 0.0866 -0.0275 -0.2963 0.0973 0.3964 -0.1572 -0.3393 -0.1732 0.0802 60 N3 2py -0.2499 0.1440 -0.2043 -0.0586 0.4809 0.8317 0.2935 0.4584 0.3827 -0.2039 61 N45 1s -0.0328 -0.0040 -0.0543 0.0067 -0.0085 -0.0064 -0.1057 0.0680 -0.2467 -1.2782 62 N45 2px -0.1474 0.4081 -0.1369 -0.0434 0.2658 -0.0382 0.4499 0.1466 0.2775 -0.1150 63 N45 2px 0.0033 0.3700 0.0285 -0.4449 0.9669 -0.2693 -0.6821 -0.1892 -0.4148 -0.0180 64 N45 2py 0.4576 -0.1691 -0.4236 0.1982 -0.0010 0.0565 -0.1273 -0.1614 -0.0733 -0.2885 65 N45 2py 0.4218 -0.1405 0.1815 -0.0239 0.1378 -0.0098 0.1429 0.2047 0.0965 0.1168 66 N45 2pz 0.4584 0.0878 -0.3495 0.1399 0.2165 -0.0222 0.2939 -0.1436 0.2024 -0.0723 67 N45 2pz 0.4739 0.0791 -0.7958 0.1513 0.7164 -0.0980 -0.3676 0.2077 -0.2831 0.3769 68 N6 2py 0.2454 0.2607 -0.1020 0.1211 -0.2380 0.0458 -0.4106 0.2503 -0.0133 -0.0280 69 N6 2py 0.1077 0.2223 0.0564 0.3613 -0.7684 0.2302 0.6035 -0.3522 0.0443 0.0450 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0369 -0.0003 0.0302 -0.0236 0.0522 0.0067 -0.2182 0.9643 -0.7638 2 FE1 2py 0.0008 0.0001 0.0063 -0.0125 0.0071 0.0094 -0.1308 0.6685 -0.5377 3 FE1 2py 0.0532 -0.0010 0.0284 0.0023 0.0603 -0.0264 0.0386 -0.4029 0.3433 4 FE1 2py -0.3974 -0.0047 -0.2651 -0.3290 -0.7608 -0.4724 0.6890 0.1104 -0.4983 5 FE1 2py 0.0238 0.0227 0.6901 0.6256 0.7106 3.0368 1.9624 0.0780 -0.5411 6 FE1 3d2- 0.0052 0.0001 -0.0039 0.0052 -0.0048 0.0050 0.0026 -0.0031 0.0022 7 FE1 3d2- -0.0286 -0.0012 0.0217 -0.0331 0.0671 -0.0459 -0.0308 0.0445 -0.0170 8 FE1 3d2- 0.8316 0.0315 1.3243 0.4776 -0.2845 -0.9883 -0.7372 -0.0982 0.3216 9 FE1 3d1- 0.0077 -0.0010 -0.0045 -0.0017 0.0009 0.0025 0.0028 -0.0058 0.0013 10 FE1 3d1- -0.0286 0.0075 0.0719 0.0396 0.0181 -0.0470 -0.0573 0.0602 -0.0082 11 FE1 3d1- 0.3627 -0.0747 -1.0425 -0.6337 1.0767 -0.3572 -0.1829 -0.0319 0.1898 12 FE1 4f3- -0.0001 0.0102 0.0000 -0.0004 -0.0008 0.0001 -0.0012 0.0000 0.0003 13 FE1 4f2- -0.0143 0.0000 -0.0007 0.0022 -0.0107 0.0047 0.0018 -0.0035 -0.0006 14 FE1 4f1- -0.0015 -0.0001 -0.0040 -0.0040 0.0061 -0.0051 0.0005 -0.0018 0.0006 15 FE2 2py 0.0128 0.0014 -0.0008 0.0350 -0.0144 0.0177 0.1747 0.7908 0.9488 16 FE2 2py 0.0059 -0.0014 -0.0024 -0.0018 -0.0035 0.0142 0.0917 0.5362 0.6573 17 FE2 2py -0.0025 0.0052 0.0046 0.0492 -0.0084 -0.0140 -0.0005 -0.3031 -0.4013 18 FE2 2py 0.3323 -0.0353 -0.1128 -0.5251 0.0645 -0.5003 -0.1306 0.1164 0.4274 19 FE2 2py 0.3056 -0.0073 -0.3334 0.2567 -0.3155 0.6032 -3.1432 -0.1510 0.7865 20 FE2 3d2- -0.0032 -0.0015 -0.0031 -0.0035 0.0054 -0.0011 -0.0031 -0.0010 0.0006 21 FE2 3d2- -0.0023 0.0070 0.0227 0.0276 -0.0482 0.0141 0.0062 0.0103 -0.0024 22 FE2 3d2- 0.3233 -0.0439 -0.5687 -0.5003 1.0183 -0.1128 0.8421 -0.0339 -0.2001 23 FE2 3d1- 0.0092 0.0014 -0.0066 0.0035 0.0015 0.0009 0.0011 0.0032 -0.0020 24 FE2 3d1- -0.0428 -0.0055 0.0571 -0.0084 -0.0271 -0.0320 0.0016 -0.0222 0.0064 25 FE2 3d1- 0.6950 -0.0221 -0.8205 -0.4127 0.8358 0.2616 -0.7846 -0.0362 0.4037 26 FE2 4f3- -0.0006 0.0235 0.0006 -0.0014 -0.0002 -0.0002 -0.0007 0.0000 0.0002 27 FE2 4f2- -0.0056 -0.0007 0.0065 -0.0025 -0.0045 0.0028 -0.0079 0.0001 -0.0002 28 FE2 4f1- 0.0068 0.0007 0.0005 0.0086 -0.0026 -0.0049 0.0015 -0.0009 0.0025 29 H23 1s -0.4240 -0.0016 -0.1285 0.4024 0.1191 0.0613 -0.1584 -0.0261 0.0271 30 H23 1s 2.1715 -0.0146 0.3784 -2.5102 -1.1107 -1.3825 1.3061 -0.1772 -0.1850 31 O1 2py -0.0062 -0.0012 0.0033 -0.0084 -0.0070 -0.0145 -0.0039 -0.0019 0.0056 32 O1 2py 0.0238 -0.0285 -0.0663 0.0416 0.0865 0.1298 0.0215 -0.0001 -0.0147 33 O1 2py -0.5495 0.3708 -0.2291 -0.5219 -0.5336 -0.9314 0.3316 0.0167 -0.1282 34 O1 3d2- -0.0001 -0.0198 0.0019 0.0094 -0.0033 0.0297 -0.0050 0.0024 0.0019 35 O1 3d1- -0.0002 0.0079 -0.0089 -0.0153 0.0120 0.0004 0.0027 0.0013 0.0061 36 O23 1s -0.3241 0.0012 -0.1653 0.0210 -0.1114 0.4160 -0.0596 0.0023 0.0338 37 O23 1s -1.3069 0.0102 -0.7110 0.3584 -0.4368 1.4552 -0.2083 0.1237 -0.0301 38 O23 2px 0.0028 0.0010 -0.0024 0.0191 0.0186 0.0166 -0.0010 0.0279 -0.0138 39 O23 2px 0.0681 -0.0594 0.0425 -0.1817 -0.2372 -0.1543 0.0902 -0.1170 0.0374 40 O23 2px 1.6660 0.6644 0.4101 -1.2358 -0.1785 -1.5630 0.6342 -0.0778 -0.0132 41 O23 2py -0.0168 0.0023 -0.0008 0.0172 0.0181 -0.0030 -0.0086 0.0450 -0.0135 42 O23 2py 0.1935 0.0199 -0.0444 -0.2524 -0.2324 0.0032 0.1929 -0.2048 0.0393 43 O23 2py 1.7379 -0.4198 0.1886 -2.9730 -1.4368 -4.6031 1.8159 -0.0951 -0.3019 44 O23 2pz -0.0071 -0.0036 0.0305 -0.0244 0.0042 0.0173 -0.0345 0.0150 0.0070 45 O23 2pz -0.0350 0.0169 -0.3027 0.0896 -0.2051 -0.0187 0.2006 -0.0808 -0.1110 46 O23 2pz -0.7411 -0.1261 0.1003 -0.7206 2.2401 0.2341 2.3751 0.0742 -0.8273 47 O23 3d2- 0.0105 0.0189 -0.0127 -0.0014 0.0006 0.0215 0.0007 -0.0286 0.0271 48 O23 3d1- -0.0237 -0.0101 0.0116 0.0015 0.0104 -0.0080 0.0509 -0.0407 0.0077 49 O23 3d0 -0.0422 -0.0028 -0.0341 -0.0054 0.0147 -0.0092 -0.0226 0.0082 0.0109 50 O23 3d1+ -0.0133 0.0151 0.0159 0.0162 -0.0067 -0.0062 0.0249 -0.0250 -0.0025 51 O23 3d2+ -0.0045 0.0371 0.0117 0.0054 -0.0023 0.0233 -0.0078 0.0191 -0.0128 52 N12 1s -0.9419 0.0349 0.0894 0.2551 -0.0603 0.2825 0.1784 -0.0083 -0.0564 53 N12 2px -0.0276 0.2949 0.3985 0.1163 -0.0298 -0.0728 -0.0281 -0.0062 -0.0035 54 N12 2px -0.1039 -0.5894 -1.2568 -0.4388 0.0878 0.1935 0.1052 0.0546 -0.0482 55 N12 2py -0.0621 -0.1587 -0.0622 -0.0536 -0.4684 0.2158 0.1124 0.0221 -0.0469 56 N12 2py -0.1418 0.3079 0.0715 0.0727 0.9674 -0.9958 -0.4231 -0.0303 0.1100 57 N12 2pz -0.1543 -0.0053 -0.2152 0.0661 0.5695 0.0508 0.0206 0.0053 0.0036 58 N12 2pz 0.0446 0.0335 0.5573 -0.0782 -1.6811 -0.6002 -0.2507 0.0189 -0.0364 59 N3 2py -0.0255 0.1660 -0.3716 -0.1617 -0.1928 0.1631 0.0717 0.0168 -0.0193 60 N3 2py 0.0373 -0.3177 1.1244 0.4959 0.3840 -0.6568 -0.2816 -0.0627 0.0920 61 N45 1s 0.4647 0.0815 -0.3520 0.2091 0.0481 0.0710 -0.3129 -0.0415 0.0637 62 N45 2px 0.0913 0.6513 -0.1773 -0.1357 0.2209 0.0293 0.0375 -0.0062 0.0063 63 N45 2px -0.2804 -1.0716 0.5906 0.3748 -0.7399 -0.1530 -0.0284 0.0565 -0.0131 64 N45 2py -0.1238 -0.4081 0.1133 -0.3846 0.0589 0.1350 -0.2273 -0.0040 0.0710 65 N45 2py 0.2684 0.6955 -0.2678 0.6637 -0.0744 -0.5396 0.9725 0.0410 -0.2454 66 N45 2pz -0.2019 -0.0683 0.0798 -0.6351 0.2483 0.1081 -0.0277 -0.0124 0.0250 67 N45 2pz 0.1391 0.1243 0.0870 1.3942 -0.8190 -0.1161 -0.2631 -0.0111 -0.0785 68 N6 2py -0.1775 0.3566 0.2357 -0.1571 -0.1389 0.0450 -0.1575 0.0035 0.0352 69 N6 2py 0.4307 -0.6006 -0.6888 0.1530 0.5630 -0.1420 0.5334 -0.0285 -0.1217 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.0774 2.1877 0.4738 0.9470 1.8368 3.6718 0.0629 0.0315 0.0625 0.0311 2px 2.0692 2.2288 0.0000 0.0000 1.5310 3.6281 0.6181 0.3427 0.5441 1.1281 2pz 2.2541 2.5116 0.0000 0.0000 1.7285 3.4500 1.2394 1.5895 1.1345 0.5775 3d0 1.9405 1.0769 0.0000 0.0000 0.0050 0.0099 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1037 1.2324 0.0000 0.0000 0.0041 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0734 1.0846 0.0000 0.0000 0.0079 0.0092 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0022 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0022 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0654 2.2142 0.0000 0.0000 1.9224 3.2503 1.8590 -0.0124 1.6814 -0.0200 3d2- 1.0577 1.0825 0.0000 0.0000 0.0035 0.0135 0.0000 0.0000 0.0000 0.0000 3d1- 1.1069 1.2228 0.0000 0.0000 0.0031 0.0077 0.0000 0.0000 0.0000 0.0000 4f3- 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0022 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.7642 14.8554 0.4738 0.9470 7.0423 14.0472 3.7794 1.9513 3.4225 1.7167 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.15129684 0.00000000 -19.72142146 Total nuclear -0.00113384 0.00000000 15.87369830 Total 0.15016300 0.00000000 -3.84772316 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.05225402 0.00000000 0.82563001 -215.24017253 0.00000000 -462.01014825 Total nuclear 184.04612900 0.00000000 -0.00060993 184.03777158 0.00000000 465.42392875 Total -31.00612503 0.00000000 0.82502009 -31.20240095 0.00000000 3.41378050 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 123.57290637 0.00000000 1.23844502 123.29102860 0.00000000 -246.86393497 Total nuclear -140.68472117 0.00000000 -0.00091489 -140.69725729 0.00000000 281.38197846 Total -17.11181480 0.00000000 1.23753013 -17.40622869 0.00000000 34.51804349 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations17408.7228779.24 Properties 929.29 1021.35 Gradients 0.00 0.00 Total time20300.7639451.40 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 3.38 4.00 6.75 2.00 3.38 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 183.02 27.00 156.64 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 17230.0023342077.03 8182.0010765965.98 60 LUSCR2 22974.69 3672.00 787947.17 126.00 21366.88 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 35607.0026688706.69 13102.0011051860.77 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1759.12 0.09 SIGMA1 14163 1.31 0.00 CNTRCT 390 3.15 0.00 SBDIAG 1 7573.72 0.37 PCG 1 442.40 0.02 SIGMA 12 9090.08 0.45 DIADNS 26 560.90 0.03 TRDNS2O 1 275.53 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 20300.76 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Sun Dec 29 02:15:22 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Sun Dec 29 02:15:23 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe72/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe92 Taches=automolcas CurrDir=/home/yannick/calculs/Fe92 WorkDir=/work1/yannick/Fe92/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe92/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: automolcas at Fri Dec 27 23:01:56 CET 2002 Input File: /home/yannick/calculs/Fe92/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link ONEREL /work1/yannick/Fe92/molcas/Fe92.OneRel Making symbolic link COMREL /work1/yannick/Fe92/molcas/Fe92.ComRel Making symbolic link BASINT /work1/yannick/Fe92/molcas/Fe92.BasInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link SYMINFO /work1/yannick/Fe92/molcas/Fe92.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe92/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe92/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe92/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe92/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe92/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe92/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe92/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe92/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe92/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe92/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe92/molcas/purge.AMFI_INT Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: seward at Fri Dec 27 23:01:56 CET 2002 Input File: yannick.temp_interpret.26217 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Fri Dec 27 2002 at 23:01:56 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.7558903954 H23 -2.4500297442 -4.2435686800 0.7558903954 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.7558903954 O23 -1.4874033256 -2.5760744676 0.7558903954 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.755890 2.593000 0.000000 0.400000 4 H23 -2.450030 -4.243569 0.755890 -1.296500 -2.245600 0.400000 5 H23 -2.450030 4.243569 0.755890 -1.296500 2.245600 0.400000 6 O1 2.974618 0.000000 0.755890 1.574100 0.000000 0.400000 7 O23 -1.487403 -2.576074 0.755890 -0.787100 -1.363200 0.400000 8 O23 -1.487403 2.576074 0.755890 -0.787100 1.363200 0.400000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.160276 5.814293 0.000000 4 H23 5.160270 5.814288 8.487148 0.000000 5 H23 5.160270 5.814288 8.487148 8.487137 0.000000 6 O1 3.386181 4.317844 1.925442 6.887284 6.887284 0.000000 7 O23 3.386207 4.317864 6.887368 1.925406 6.887248 5.152261 8 O23 3.386207 4.317864 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 5.934584 9.211354 5.934638 5.153417 10 N12 4.157378 7.928509 5.934584 5.934638 9.211354 5.153417 11 N3 4.157432 7.928538 9.211420 5.934617 5.934617 7.529059 12 N45 7.928509 4.157378 7.052099 9.968041 7.052144 6.408628 13 N45 7.928509 4.157378 7.052099 7.052144 9.968041 6.408628 14 N6 7.928538 4.157432 9.968102 7.052127 7.052127 8.437982 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.529028 5.153515 0.000000 10 N12 5.153515 7.529028 5.847568 0.000000 11 N3 5.153416 5.153416 5.847684 5.847684 0.000000 12 N45 8.437954 6.408707 9.599808 11.240568 11.240628 0.000000 13 N45 6.408707 8.437954 11.240568 9.599808 11.240628 5.847568 14 N6 6.408627 6.408627 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.730701 3.076792 0.000000 4 H23 2.730698 3.076789 4.491206 0.000000 5 H23 2.730698 3.076789 4.491206 4.491200 0.000000 6 O1 1.791890 2.284905 1.018900 3.644594 3.644594 0.000000 7 O23 1.791904 2.284916 3.644639 1.018881 3.644575 2.726459 8 O23 1.791904 2.284916 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.140447 4.874439 3.140476 2.727071 10 N12 2.199990 4.195587 3.140447 3.140476 4.874439 2.727071 11 N3 2.200019 4.195602 4.874474 3.140465 3.140465 3.984207 12 N45 4.195587 2.199990 3.731810 5.274861 3.731834 3.391300 13 N45 4.195587 2.199990 3.731810 3.731834 5.274861 3.391300 14 N6 4.195602 2.200019 5.274893 3.731825 3.731825 4.465188 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 3.984190 2.727123 0.000000 10 N12 2.727123 3.984190 3.094400 0.000000 11 N3 2.727071 2.727071 3.094461 3.094461 0.000000 12 N45 4.465173 3.391342 5.080000 5.948253 5.948285 0.000000 13 N45 3.391342 4.465173 5.948253 5.080000 5.948285 3.094400 14 N6 3.391300 3.391300 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 376.23885575 au Total Nuclear Potential Energy 376.23885575 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124976077 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 55.49 0.02 ONEEL_ 11 127.75 0.05 M1INT 336 0.19 0.00 DRV2EL 1 1968.78 0.72 SORT2 1 580.62 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2738.34 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40182.00 909722.53 50 TEMP01 338048.00 5282.00 338048.00 174159.00 675802.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357538.00 5718251.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 1968.76 k2 2.89 Seward 2738.34 Communication 0.00 Elapsed times: 1 k4 2868.26 k2 2.97 Seward 7867.04 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70831. AO_ShlQ_Proc 70588. AO_ShlQ_Skip 243. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Fri Dec 27 23:15:04 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link EXTRACT /work1/yannick/Fe92/molcas/Fe92.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link VBWFN /work1/yannick/Fe92/molcas/Fe92.VbWfn Making symbolic link TRAINT /work1/yannick/Fe92/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe92/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe92/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe92/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe92/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe92/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe92/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe92/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe92/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe92/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe92/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe92/molcas/Fe92.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe92/molcas/Fe92.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe92/molcas/Fe92.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe92/molcas/Fe92.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe92/molcas/Fe92.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe92/molcas/Fe92.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe92/molcas/Fe92.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe92/molcas/Fe92.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe92/molcas/Fe92.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe92/molcas/Fe92.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe92/molcas/Fe92.GV.off Making symbolic link GV1.off /work1/yannick/Fe92/molcas/Fe92.GV1.off Existing file returncode --- Start Module: rasscf at Fri Dec 27 23:15:05 CET 2002 Input File: yannick.temp_interpret.10378 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Fri Dec 27 2002 at 23:15:05 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Fri Dec 27 23:02:03 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.75589 4 H23 -2.45003 -4.24357 0.75589 5 O1 2.97462 0.00000 0.75589 6 O23 -1.48740 -2.57607 0.75589 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.75589 12 O23 -1.48740 2.57607 0.75589 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 376.238856 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 6 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 9 1 -303.47089587 0.00E+00 9 113 1 0.62E-01 -0.34E-01 0.98 0.00 SX NO 10.57 2 1 8 1 -303.47200561 -0.11E-02 19 56 1 -0.57E-02 -0.24E-01 0.98 1.69 LS YES 5.42 3 1 9 1 -303.47222601 -0.22E-03 9 113 1 -0.40E-01 0.10E-01 0.98 1.00 QN YES 5.42 4 1 8 1 -303.47236168 -0.14E-03 9 113 1 -0.84E-02 0.64E-02 0.98 1.61 LS YES 5.42 5 1 7 1 -303.47238573 -0.24E-04 9 113 1 0.11E-01 0.12E-01 0.98 1.03 QN YES 5.42 6 1 7 1 -303.47240651 -0.21E-04 9 113 1 0.51E-02 0.83E-02 0.98 1.72 LS YES 5.41 7 1 7 1 -303.47241032 -0.38E-05 2 93 1 -0.80E-03 -0.33E-02 0.98 0.91 QN YES 5.41 8 1 7 1 -303.47241410 -0.38E-05 9 113 1 -0.97E-03 -0.18E-02 0.98 1.53 LS YES 5.41 9 1 7 1 -303.47241481 -0.71E-06 9 113 1 -0.19E-02 0.36E-02 0.98 1.19 QN YES 5.41 10 1 6 1 -303.47241588 -0.11E-05 9 113 1 -0.55E-03 0.23E-02 0.98 1.65 LS YES 5.40 11 1 6 1 -303.47241608 -0.21E-06 9 113 1 0.32E-03 0.13E-02 0.98 1.03 QN YES 5.40 12 1 6 1 -303.47241630 -0.22E-06 9 113 1 0.26E-03 0.11E-02 0.98 1.83 LS YES 5.41 13 1 6 1 -303.47241636 -0.62E-07 9 113 1 0.20E-03 -0.72E-03 0.98 1.07 QN YES 5.41 14 1 6 1 -303.47241642 -0.55E-07 11 18 1 -0.41E-04 -0.53E-03 0.99 1.73 LS YES 5.40 15 1 6 1 -303.47241643 -0.17E-07 9 113 1 -0.15E-03 -0.56E-03 0.99 1.27 QN YES 5.41 16 1 5 1 -303.47241646 -0.26E-07 9 113 1 -0.10E-03 -0.74E-03 0.99 1.75 QN YES 5.40 17 1 5 1 -303.47241648 -0.19E-07 11 21 1 -0.20E-04 -0.44E-03 0.99 1.31 QN YES 5.41 18 1 5 1 -303.47241648 -0.68E-08 9 113 1 0.34E-04 -0.57E-03 1.00 1.89 QN YES 5.40 19 1 4 1 -303.47241649 -0.61E-08 9 113 1 0.25E-04 0.16E-03 1.00 1.17 QN YES 5.41 20 1 4 1 -303.47241649 -0.16E-08 6 104 1 0.15E-04 0.14E-03 1.00 1.74 QN YES 5.41 21 1 4 1 -303.47241649 -0.97E-09 9 113 1 -0.93E-05 -0.37E-04 1.00 1.03 QN YES 5.41 Convergence after 21 iterations 22 1 4 1 -303.47241649 -0.23E-09 6 104 1 0.63E-05 -0.37E-04 1.00 1.03 QN YES 5.40 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.472416 conf/sym 111111 2222 Coeff Weight 2 u2uuuu uuuu -1.00000 1.00000 Natural orbitals and occupation numbers for root 1 sym 1: 1.000000 2.000000 1.000000 1.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 1.000000 1.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.47241649 RASSCF energy -303.47241649 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.275E-04 Max non-diagonal density matrix element -0.370E-04 Maximum BLB matrix element 0.630E-05 (orbital pair 6, 104 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.47241649 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.9061 -4.4939 -3.3291 -3.3283 -2.9358 -2.9354 -1.5446 -1.5204 -0.9594 -0.9241 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0000 0.4303 -0.0007 -0.0003 -0.0028 0.0002 0.0315 0.0032 -0.0429 -0.0372 2 FE1 1s 0.0001 0.7571 -0.0010 -0.0004 -0.0059 0.0002 0.0673 0.0066 -0.0889 -0.0838 3 FE1 1s -0.0002 0.5167 -0.0018 -0.0008 -0.0023 0.0003 0.0419 0.0035 -0.0818 -0.0464 4 FE1 1s 0.0013 0.0273 0.0054 0.0026 0.0053 0.0021 -0.0700 0.0073 0.0516 -0.0364 5 FE1 1s -0.0015 -0.0104 0.0298 0.0126 -0.0128 -0.0014 0.0254 -0.0054 0.0223 -0.3187 6 FE1 1s 0.0004 0.0001 0.0033 0.0013 -0.0018 0.0000 0.0040 0.0020 0.0285 -0.0892 7 FE1 2px 0.0000 0.0001 0.0002 0.0001 -0.0072 -0.1102 0.0011 -0.0083 -0.0016 -0.0002 8 FE1 2px 0.0003 0.0007 0.0011 0.0005 -0.0479 -0.7291 0.0079 -0.0573 -0.0113 -0.0017 9 FE1 2px 0.0002 0.0003 0.0004 0.0007 -0.0254 -0.3956 0.0032 -0.0219 -0.0058 -0.0015 10 FE1 2px -0.0005 0.0000 0.0013 -0.0039 -0.0003 -0.0069 -0.0021 0.0152 0.0045 0.0053 11 FE1 2px -0.0006 0.0002 0.0002 -0.0003 -0.0003 -0.0007 0.0006 -0.0026 0.0020 0.0043 12 FE1 2pz 0.0000 -0.0005 -0.0006 -0.0002 -0.1095 0.0071 -0.0067 -0.0005 0.0089 0.0045 13 FE1 2pz -0.0001 -0.0029 -0.0039 -0.0016 -0.7246 0.0470 -0.0466 -0.0036 0.0628 0.0321 14 FE1 2pz 0.0002 -0.0013 -0.0027 -0.0011 -0.4011 0.0267 -0.0198 -0.0008 0.0304 0.0020 15 FE1 2pz -0.0021 -0.0052 -0.0076 -0.0028 -0.0121 -0.0011 0.0080 -0.0116 -0.0492 0.1884 16 FE1 2pz -0.0011 0.0022 -0.0078 -0.0031 0.0041 -0.0002 -0.0084 -0.0044 -0.0277 0.1831 17 FE1 3d0 0.0036 0.0005 0.0059 0.0062 -0.0029 0.0130 0.0069 0.0762 0.0294 -0.0155 18 FE1 3d0 0.0019 0.0054 0.0057 0.0037 -0.0012 0.0058 0.0033 0.0323 0.0216 -0.0175 19 FE1 3d0 0.0015 0.0018 -0.0035 -0.0014 -0.0003 0.0018 -0.0034 0.0081 0.0253 -0.0831 20 FE1 3d1+ -0.0002 -0.0001 -0.0002 -0.0004 0.0007 -0.0005 0.0025 -0.0235 -0.0096 0.0004 21 FE1 3d1+ -0.0001 -0.0003 -0.0002 0.0003 0.0007 0.0001 0.0014 -0.0130 -0.0043 0.0000 22 FE1 3d1+ 0.0008 0.0001 -0.0006 0.0004 -0.0004 -0.0004 0.0000 0.0047 -0.0016 -0.0020 23 FE1 3d2+ -0.0001 -0.0004 -0.0002 -0.0004 0.0003 0.0018 -0.0026 0.0162 0.0074 0.0001 24 FE1 3d2+ -0.0003 -0.0002 0.0000 -0.0002 0.0000 -0.0001 -0.0009 0.0086 0.0027 -0.0001 25 FE1 3d2+ 0.0010 -0.0001 0.0006 -0.0038 0.0004 -0.0004 -0.0007 0.0041 0.0031 -0.0075 26 FE1 4f0 0.0000 -0.0001 -0.0002 -0.0001 -0.0027 0.0006 -0.0014 -0.0004 0.0010 0.0014 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0008 0.0039 0.0000 0.0005 0.0001 -0.0001 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 -0.0015 -0.0004 0.0000 29 FE1 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 -0.0017 -0.0002 0.0015 0.0018 30 FE2 1s 0.4367 -0.0003 0.0020 0.0008 -0.0008 0.0000 0.0121 0.0010 -0.0516 0.0473 31 FE2 1s 0.7805 -0.0006 0.0035 0.0014 -0.0008 -0.0001 0.0258 0.0018 -0.1121 0.0975 32 FE2 1s 0.5030 0.0001 0.0043 0.0014 -0.0034 0.0004 0.0214 0.0028 -0.0998 0.1112 33 FE2 1s 0.0067 -0.0022 -0.0026 -0.0004 0.0057 -0.0015 -0.0688 -0.0119 0.2103 -0.1088 34 FE2 1s -0.0025 0.0023 -0.0338 -0.0136 0.0123 0.0011 -0.0144 0.0030 -0.0842 0.3471 35 FE2 1s 0.0005 0.0002 -0.0031 -0.0016 0.0011 -0.0001 -0.0017 -0.0017 -0.0027 0.0569 36 FE2 2px 0.0000 0.0000 0.0405 -0.1054 0.0000 0.0001 0.0003 -0.0022 -0.0002 -0.0004 37 FE2 2px 0.0001 0.0001 0.2690 -0.7006 0.0002 0.0005 0.0021 -0.0155 -0.0015 -0.0027 38 FE2 2px 0.0000 0.0001 0.1367 -0.3560 0.0001 0.0003 0.0005 -0.0032 -0.0002 -0.0015 39 FE2 2px -0.0001 -0.0001 -0.0005 0.0027 -0.0002 -0.0003 -0.0038 0.0250 0.0021 0.0048 40 FE2 2px 0.0005 -0.0002 -0.0010 0.0007 0.0001 -0.0002 0.0001 -0.0021 0.0015 0.0015 41 FE2 2pz -0.0004 0.0000 0.1052 0.0404 -0.0012 0.0001 0.0030 0.0001 -0.0022 -0.0090 42 FE2 2pz -0.0023 -0.0001 0.6995 0.2686 -0.0078 0.0008 0.0215 0.0004 -0.0155 -0.0649 43 FE2 2pz -0.0023 -0.0001 0.3580 0.1374 -0.0040 0.0006 0.0065 0.0005 0.0148 -0.0545 44 FE2 2pz -0.0005 -0.0030 -0.0140 -0.0052 0.0072 -0.0007 -0.0385 -0.0054 -0.0461 0.3040 45 FE2 2pz -0.0001 0.0006 -0.0105 -0.0047 0.0020 0.0003 -0.0051 0.0003 -0.0750 0.2256 46 FE2 3d0 0.0005 0.0000 -0.0011 0.0003 0.0005 0.0021 -0.0041 0.0119 0.0278 0.0150 47 FE2 3d0 0.0007 -0.0003 -0.0023 -0.0008 0.0046 0.0005 -0.0053 0.0042 0.0185 0.0160 48 FE2 3d0 -0.0048 -0.0009 -0.0046 0.0016 -0.0009 0.0002 0.0008 0.0007 -0.0218 0.0705 49 FE2 3d1+ 0.0000 0.0000 -0.0003 0.0009 0.0000 0.0000 -0.0016 0.0125 0.0057 -0.0032 50 FE2 3d1+ 0.0002 0.0000 -0.0007 0.0015 -0.0001 -0.0006 -0.0014 0.0124 0.0037 -0.0038 51 FE2 3d1+ 0.0006 0.0000 -0.0012 0.0026 -0.0002 0.0002 -0.0009 0.0063 0.0019 -0.0034 52 FE2 3d2+ 0.0000 0.0000 0.0003 -0.0007 0.0000 -0.0003 -0.0007 0.0062 0.0021 -0.0020 53 FE2 3d2+ 0.0001 0.0000 -0.0001 -0.0001 0.0000 -0.0003 -0.0006 0.0060 0.0010 -0.0014 54 FE2 3d2+ -0.0002 0.0001 -0.0002 0.0010 0.0001 0.0002 -0.0010 0.0037 0.0068 -0.0093 55 FE2 4f0 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0002 0.0002 0.0005 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0005 0.0003 -0.0002 57 FE2 4f2+ 0.0000 0.0000 0.0001 -0.0003 0.0000 0.0000 -0.0001 0.0005 0.0003 -0.0005 58 FE2 4f3+ 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0003 59 H1 1s 0.0005 0.0006 0.0007 0.0005 -0.0004 0.0014 -0.0733 0.0914 -0.1372 -0.0592 60 H1 1s 0.0004 -0.0005 0.0007 0.0012 -0.0012 0.0019 -0.0050 0.0129 -0.0456 -0.0393 61 H23 1s 0.0001 -0.0001 0.0004 0.0000 0.0000 -0.0008 -0.1112 -0.1132 -0.1983 -0.1128 62 H23 1s 0.0009 -0.0015 0.0021 -0.0010 -0.0024 -0.0011 -0.0080 -0.0140 -0.0570 -0.0806 63 O1 1s 0.0002 -0.0008 0.0009 0.0009 -0.0057 0.0114 0.2949 -0.3212 -0.0110 -0.0199 64 O1 1s -0.0005 -0.0009 0.0035 -0.0010 0.0007 -0.0094 -0.3492 0.3797 0.0286 0.0328 65 O1 2px 0.0006 -0.0003 0.0004 0.0014 -0.0052 0.0106 -0.0143 0.0399 -0.2900 -0.1359 66 O1 2px 0.0000 0.0008 -0.0032 0.0005 -0.0011 0.0043 -0.0022 0.0194 -0.2365 -0.1122 67 O1 2px -0.0003 0.0024 0.0002 0.0003 0.0014 0.0011 -0.0192 0.0171 -0.0334 -0.0009 68 O1 2pz -0.0003 0.0006 -0.0010 0.0003 0.0013 -0.0059 -0.0041 -0.0005 -0.0170 0.0737 69 O1 2pz 0.0002 0.0007 -0.0031 0.0019 -0.0001 -0.0025 -0.0036 -0.0015 -0.0158 0.0702 70 O1 2pz 0.0015 -0.0002 -0.0041 0.0007 0.0036 0.0014 -0.0011 0.0040 0.0358 -0.0553 71 O1 3d0 0.0000 0.0000 0.0004 -0.0003 -0.0008 -0.0003 0.0043 -0.0050 0.0065 0.0004 72 O1 3d1+ 0.0001 -0.0006 0.0011 -0.0004 0.0001 0.0009 0.0020 -0.0014 0.0002 -0.0022 73 O1 3d2+ 0.0001 0.0004 0.0005 0.0000 0.0006 -0.0003 -0.0122 0.0138 -0.0078 -0.0022 74 O23 1s -0.0004 -0.0033 0.0003 -0.0005 -0.0117 -0.0104 0.4512 0.4174 -0.0001 -0.0396 75 O23 1s 0.0007 0.0010 0.0072 0.0051 0.0005 0.0095 -0.5326 -0.4972 0.0233 0.0555 76 O23 2px 0.0009 0.0029 0.0015 0.0016 0.0040 0.0045 0.0085 0.0378 0.2045 0.1334 77 O23 2px 0.0012 0.0014 0.0049 0.0015 -0.0008 0.0011 -0.0001 0.0186 0.1651 0.1084 78 O23 2px 0.0016 -0.0019 0.0018 -0.0035 -0.0015 0.0023 0.0136 0.0125 0.0215 -0.0105 79 O23 2py 0.0002 0.0028 0.0006 0.0011 0.0089 0.0082 0.0171 0.0298 0.3641 0.2247 80 O23 2py 0.0010 0.0007 0.0062 0.0035 -0.0002 0.0035 0.0027 0.0074 0.2975 0.1870 81 O23 2py 0.0001 -0.0040 0.0010 0.0005 -0.0029 -0.0011 0.0284 0.0118 0.0299 0.0090 82 O23 2pz 0.0002 0.0026 -0.0001 -0.0002 0.0024 0.0070 -0.0058 0.0020 -0.0563 0.1405 83 O23 2pz 0.0008 0.0025 -0.0020 -0.0036 -0.0005 0.0052 -0.0056 0.0108 -0.0501 0.1404 84 O23 2pz 0.0043 -0.0001 -0.0065 -0.0062 0.0067 0.0012 -0.0001 0.0126 0.0637 -0.1230 85 O23 3d2- 0.0001 0.0007 0.0007 0.0004 0.0011 -0.0005 -0.0165 -0.0148 -0.0092 -0.0035 86 O23 3d1- -0.0003 0.0010 -0.0011 -0.0014 -0.0001 0.0012 -0.0026 -0.0026 -0.0009 0.0038 87 O23 3d0 0.0001 0.0001 0.0004 0.0006 -0.0014 0.0004 0.0066 0.0058 0.0094 0.0004 88 O23 3d1+ -0.0001 0.0006 -0.0008 -0.0004 -0.0001 -0.0003 -0.0018 -0.0017 -0.0007 0.0024 89 O23 3d2+ 0.0000 -0.0004 -0.0003 -0.0005 -0.0007 -0.0015 0.0094 0.0093 0.0062 0.0022 90 N12 1s -0.0001 0.0014 -0.0001 -0.0002 -0.0013 -0.0013 -0.0030 -0.0018 0.0085 0.0134 91 N12 2px 0.0001 0.0003 0.0002 0.0002 0.0011 0.0010 0.0043 0.0041 -0.0180 -0.0307 92 N12 2px 0.0000 -0.0003 -0.0007 0.0005 0.0014 0.0032 0.0053 -0.0054 -0.0159 -0.0290 93 N12 2py 0.0002 0.0006 0.0004 0.0004 0.0018 0.0021 0.0078 0.0049 -0.0321 -0.0535 94 N12 2py 0.0008 -0.0002 -0.0012 -0.0011 0.0021 0.0020 0.0058 0.0100 -0.0224 -0.0473 95 N12 2pz 0.0003 0.0007 0.0004 0.0005 0.0012 0.0020 0.0075 0.0058 -0.0265 -0.0452 96 N12 2pz 0.0001 -0.0008 0.0018 0.0006 0.0043 0.0018 0.0039 0.0046 -0.0271 -0.0412 97 N3 1s 0.0000 0.0005 -0.0001 0.0000 -0.0003 0.0008 -0.0016 -0.0013 0.0039 0.0058 98 N3 2px 0.0000 -0.0001 -0.0001 -0.0001 -0.0007 0.0010 -0.0028 -0.0019 0.0102 0.0151 99 N3 2px 0.0000 -0.0015 0.0010 -0.0002 0.0008 -0.0005 0.0003 -0.0040 0.0021 0.0080 100 N3 2pz 0.0002 0.0005 0.0003 0.0003 0.0005 -0.0004 0.0051 0.0058 -0.0185 -0.0281 101 N3 2pz 0.0002 -0.0012 0.0007 0.0009 0.0022 -0.0022 0.0058 0.0073 -0.0211 -0.0282 102 N45 1s 0.0015 -0.0001 -0.0014 -0.0018 0.0002 -0.0001 -0.0013 -0.0008 0.0431 -0.0838 103 N45 2px 0.0001 0.0001 0.0009 0.0012 -0.0001 0.0001 0.0021 0.0018 -0.1047 0.2073 104 N45 2px -0.0019 0.0002 0.0018 0.0029 -0.0004 0.0006 0.0034 -0.0019 -0.0835 0.1634 105 N45 2py 0.0002 0.0001 0.0016 0.0022 -0.0002 0.0002 0.0036 0.0025 -0.1806 0.3575 106 N45 2py -0.0031 0.0002 0.0029 0.0037 -0.0006 0.0002 0.0041 0.0042 -0.1334 0.2693 107 N45 2pz 0.0000 -0.0001 -0.0012 -0.0019 0.0001 -0.0003 -0.0033 -0.0025 0.1464 -0.2878 108 N45 2pz -0.0008 0.0000 -0.0029 -0.0011 0.0003 0.0000 0.0035 -0.0016 0.1547 -0.3264 109 N6 1s 0.0008 0.0000 -0.0013 0.0008 0.0000 0.0000 -0.0007 0.0005 0.0228 -0.0456 110 N6 2px 0.0000 0.0001 -0.0017 0.0012 0.0000 0.0003 -0.0022 0.0018 0.1108 -0.2245 111 N6 2px 0.0015 0.0001 -0.0022 0.0010 0.0002 0.0004 -0.0027 0.0011 0.0872 -0.1815 112 N6 2pz 0.0000 0.0001 -0.0012 0.0009 0.0000 0.0001 -0.0017 0.0008 0.0775 -0.1562 113 N6 2pz -0.0001 0.0001 -0.0021 0.0018 0.0000 0.0003 0.0009 0.0032 0.0803 -0.1720 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8958 -0.8640 -0.8045 -0.7745 -0.7637 -0.7114 -0.6739 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 2.0000 1.0000 1 FE1 1s -0.0088 -0.0037 -0.0359 0.0136 -0.0104 0.0074 0.0031 -0.0004 0.0139 -0.0038 2 FE1 1s -0.0171 -0.0073 -0.0687 0.0255 -0.0200 0.0031 -0.0007 -0.0007 0.0313 -0.0080 3 FE1 1s -0.0172 -0.0080 -0.0951 0.0411 -0.0298 0.0566 0.0313 -0.0013 0.0265 -0.0106 4 FE1 1s -0.0228 -0.0006 0.1007 -0.0628 0.0658 0.0587 -0.0080 0.0071 -0.1789 0.0405 5 FE1 1s 0.0372 -0.0911 -0.0619 0.0813 -0.0726 0.0124 0.0986 -0.0062 0.1462 0.0125 6 FE1 1s 0.0061 -0.0042 0.0121 0.0050 -0.0128 0.0709 0.0705 -0.0006 -0.0132 0.0046 7 FE1 2px 0.0109 0.0028 -0.0020 0.0072 0.0080 0.0003 -0.0029 -0.0009 -0.0068 0.0009 8 FE1 2px 0.0769 0.0195 -0.0140 0.0510 0.0568 0.0021 -0.0202 -0.0067 -0.0470 0.0063 9 FE1 2px 0.0347 0.0147 -0.0106 0.0236 0.0305 0.0168 -0.0381 -0.0003 -0.0230 0.0013 10 FE1 2px -0.0087 -0.0633 -0.0035 -0.0597 -0.0124 0.0116 0.0046 0.0130 0.0212 0.0083 11 FE1 2px -0.0135 0.0337 0.0369 -0.0261 -0.0939 -0.1186 0.2136 -0.0013 0.0087 -0.0029 12 FE1 2pz 0.0002 -0.0001 -0.0049 0.0022 -0.0011 0.0075 0.0031 -0.0001 -0.0020 0.0000 13 FE1 2pz 0.0011 -0.0009 -0.0343 0.0156 -0.0075 0.0529 0.0220 -0.0006 -0.0149 0.0000 14 FE1 2pz -0.0011 -0.0011 -0.0303 0.0167 -0.0084 0.0710 0.0306 0.0000 -0.0122 0.0020 15 FE1 2pz 0.0196 0.0015 0.0063 -0.0119 -0.0103 -0.2918 -0.1019 -0.0003 0.1359 -0.0379 16 FE1 2pz 0.0003 0.0209 0.0618 -0.0530 0.0526 -0.2369 -0.1773 0.0025 0.0251 -0.0164 17 FE1 3d0 -0.2011 -0.0506 -0.0240 -0.1650 0.1140 -0.0728 0.0082 -0.0111 -0.7400 0.1197 18 FE1 3d0 -0.0819 -0.0222 -0.0080 -0.0672 0.0456 -0.0145 0.0152 -0.0036 -0.3126 0.0538 19 FE1 3d0 -0.0181 0.0113 0.0125 -0.0207 0.0541 0.1162 -0.0482 0.0019 -0.1015 0.0144 20 FE1 3d1+ 0.0755 0.0148 -0.0063 0.0190 -0.0122 -0.0250 0.0410 -0.2715 0.0336 0.1405 21 FE1 3d1+ 0.0360 0.0111 0.0002 0.0059 -0.0162 -0.0280 0.0465 -0.0908 0.0151 0.0463 22 FE1 3d1+ -0.0185 0.0622 0.0189 0.0270 -0.1067 -0.1002 0.2300 -0.0143 -0.0091 -0.0084 23 FE1 3d2+ -0.0355 -0.0049 -0.0273 -0.0701 0.0333 0.0182 -0.0140 -0.6095 0.0323 0.2898 24 FE1 3d2+ -0.0135 -0.0075 -0.0212 -0.0407 0.0367 0.0199 -0.0253 -0.1887 0.0161 0.0921 25 FE1 3d2+ -0.0394 0.0586 -0.0212 0.0147 -0.0038 0.0668 -0.0821 0.0128 0.0037 -0.0175 26 FE1 4f0 0.0008 0.0003 0.0013 0.0002 -0.0004 0.0015 0.0016 0.0001 0.0015 0.0002 27 FE1 4f1+ -0.0015 0.0000 0.0004 0.0017 0.0008 0.0001 0.0003 0.0004 0.0003 -0.0003 28 FE1 4f2+ 0.0025 0.0003 0.0009 0.0021 -0.0013 -0.0003 -0.0017 -0.0001 -0.0016 0.0001 29 FE1 4f3+ 0.0005 0.0003 0.0018 -0.0003 0.0004 0.0027 0.0013 -0.0001 -0.0004 0.0004 30 FE2 1s -0.0034 0.0030 0.0148 -0.0042 0.0044 0.0132 0.0067 0.0000 0.0048 -0.0013 31 FE2 1s -0.0060 0.0058 0.0358 -0.0098 0.0103 0.0282 0.0146 0.0000 0.0117 -0.0045 32 FE2 1s -0.0115 0.0089 0.0186 -0.0066 0.0072 0.0331 0.0152 0.0003 -0.0040 0.0036 33 FE2 1s 0.0144 -0.0498 -0.1690 0.0526 -0.0707 -0.2414 -0.0554 -0.0020 0.0655 -0.0153 34 FE2 1s -0.0369 0.1020 0.0697 -0.0848 0.0794 -0.0426 -0.1337 0.0040 -0.1077 -0.0228 35 FE2 1s 0.0002 0.0069 0.0113 -0.0117 0.0130 -0.0771 -0.0668 0.0005 0.0142 -0.0043 36 FE2 2px 0.0020 0.0095 -0.0023 -0.0065 -0.0032 0.0009 -0.0009 0.0013 -0.0011 -0.0002 37 FE2 2px 0.0143 0.0684 -0.0170 -0.0473 -0.0229 0.0064 -0.0069 0.0094 -0.0077 -0.0018 38 FE2 2px -0.0028 0.0465 -0.0042 -0.0110 -0.0080 0.0037 -0.0062 0.0022 -0.0040 -0.0059 39 FE2 2px -0.0291 -0.1073 0.0405 0.1294 0.0343 -0.0485 0.0670 -0.0303 0.0016 0.0046 40 FE2 2px 0.0308 -0.2023 -0.0038 0.0059 0.0589 0.0216 -0.0322 -0.0070 0.0088 0.0190 41 FE2 2pz 0.0018 0.0005 0.0077 -0.0016 0.0015 0.0033 0.0013 0.0000 0.0041 -0.0010 42 FE2 2pz 0.0131 0.0036 0.0559 -0.0114 0.0111 0.0241 0.0098 -0.0002 0.0289 -0.0072 43 FE2 2pz 0.0085 0.0000 0.0316 -0.0070 0.0063 0.0146 0.0077 0.0002 0.0076 0.0036 44 FE2 2pz -0.0375 0.0088 -0.1810 0.0319 -0.0448 -0.1864 -0.0617 -0.0001 0.0122 -0.0267 45 FE2 2pz -0.0254 0.0236 -0.0309 -0.0066 0.0034 -0.0451 -0.0568 0.0003 -0.0221 -0.0036 46 FE2 3d0 -0.0231 -0.0044 0.0211 -0.0310 0.0254 0.0306 0.0229 -0.0405 -0.1275 -0.5901 47 FE2 3d0 -0.0087 -0.0005 0.0096 -0.0144 0.0110 -0.0028 0.0011 -0.0096 -0.0509 -0.1381 48 FE2 3d0 0.0047 -0.0165 0.0275 -0.0268 0.0158 -0.0715 0.0171 0.0021 -0.0059 0.0074 49 FE2 3d1+ -0.0666 0.0919 0.0272 0.0774 0.0092 -0.0103 0.0045 0.2104 -0.0007 0.5797 50 FE2 3d1+ -0.0449 0.0914 0.0181 0.0468 -0.0031 -0.0072 0.0028 0.0477 -0.0034 0.1213 51 FE2 3d1+ -0.0583 0.1986 0.0122 0.0476 -0.0687 -0.0387 0.0687 -0.0135 -0.0106 -0.0461 52 FE2 3d2+ -0.0240 0.0666 0.0012 0.0381 0.0435 -0.0165 0.0329 -0.5492 0.0026 -0.1544 53 FE2 3d2+ -0.0166 0.0646 -0.0020 0.0208 0.0243 -0.0124 0.0261 -0.1214 0.0014 -0.0414 54 FE2 3d2+ -0.0095 0.0212 0.0041 0.0223 0.0825 0.0294 -0.0852 0.0140 0.0031 -0.0046 55 FE2 4f0 -0.0003 0.0009 0.0009 -0.0005 0.0004 0.0008 0.0004 0.0000 -0.0016 0.0008 56 FE2 4f1+ -0.0010 -0.0012 0.0004 0.0003 0.0003 0.0001 0.0000 0.0000 0.0003 -0.0007 57 FE2 4f2+ -0.0002 -0.0009 0.0002 0.0006 0.0015 -0.0003 0.0009 0.0006 0.0003 0.0001 58 FE2 4f3+ -0.0001 0.0000 -0.0009 0.0003 -0.0003 -0.0006 -0.0003 0.0000 0.0002 -0.0001 59 H1 1s 0.1534 0.0269 -0.0072 0.0042 -0.0242 -0.0188 -0.0268 -0.0022 -0.0610 0.0047 60 H1 1s 0.0775 -0.0451 0.0264 -0.0036 -0.0285 -0.0342 0.0559 -0.0100 -0.0297 0.0109 61 H23 1s -0.2063 -0.0382 0.0327 -0.0368 0.0439 -0.0315 0.0125 0.0011 0.0262 -0.0171 62 H23 1s -0.0886 0.0504 0.0290 -0.0233 0.0534 0.0317 -0.0776 0.0094 0.0146 -0.0187 63 O1 1s 0.0533 -0.0028 0.0043 0.0151 -0.0171 -0.0273 -0.0084 -0.0155 -0.0560 0.0140 64 O1 1s -0.0779 -0.0317 -0.0115 -0.0159 0.0270 0.0497 0.0843 0.0354 0.1001 -0.0215 65 O1 2px 0.3368 0.0501 -0.0148 0.0183 -0.0526 -0.0503 -0.0491 -0.0102 -0.1288 0.0137 66 O1 2px 0.2706 0.0586 -0.0227 0.0031 -0.0312 -0.0297 -0.0651 -0.0133 -0.1262 0.0181 67 O1 2px 0.0379 0.0788 -0.0337 -0.0022 0.0298 0.0323 -0.1047 0.0005 -0.0498 0.0056 68 O1 2pz 0.0349 -0.0159 0.1524 -0.4558 -0.1266 0.2413 -0.0064 0.0244 0.0181 0.0375 69 O1 2pz 0.0178 0.0215 0.1005 -0.3680 -0.1204 0.2378 -0.0072 0.0288 -0.0132 0.0290 70 O1 2pz 0.0159 -0.1074 0.0227 -0.0748 0.0896 0.1947 -0.1127 0.0113 -0.0582 0.0218 71 O1 3d0 -0.0066 -0.0022 -0.0004 0.0020 0.0023 0.0006 0.0013 -0.0014 0.0047 0.0003 72 O1 3d1+ 0.0003 -0.0023 -0.0006 0.0000 0.0019 -0.0010 -0.0017 0.0029 -0.0038 -0.0007 73 O1 3d2+ 0.0084 0.0018 -0.0007 -0.0010 -0.0013 -0.0004 0.0000 -0.0009 -0.0042 0.0005 74 O23 1s -0.0572 -0.0008 0.0066 -0.0256 0.0217 -0.0275 -0.0252 0.0146 0.0662 -0.0260 75 O23 1s 0.1024 0.0390 -0.0264 0.0634 -0.0503 0.1440 0.0184 -0.0358 -0.0690 0.0437 76 O23 2px 0.1079 -0.0442 0.2093 0.2833 -0.5583 0.1173 -0.2874 -0.1276 -0.1679 0.0280 77 O23 2px 0.0971 -0.0291 0.1650 0.2326 -0.4406 0.1325 -0.2947 -0.1313 -0.1262 0.0348 78 O23 2px -0.0036 0.1747 0.0036 0.0680 -0.0111 0.1403 -0.3238 -0.0100 -0.0078 -0.0139 79 O23 2py 0.4436 0.1081 -0.1992 -0.0737 0.2213 0.0064 0.1612 0.0645 -0.0264 0.0384 80 O23 2py 0.3686 0.1060 -0.1564 -0.0647 0.1737 -0.0095 0.1518 0.0620 0.0041 0.0358 81 O23 2py 0.0805 0.0109 -0.0127 -0.0179 0.0093 -0.0165 0.0838 0.0030 0.0401 0.0020 82 O23 2pz 0.0617 0.0779 0.5403 0.2602 0.3124 0.2413 0.2260 -0.0240 -0.1239 0.0267 83 O23 2pz 0.0351 0.0198 0.3948 0.2300 0.2593 0.2608 0.2407 -0.0303 -0.1492 0.0359 84 O23 2pz -0.0299 0.1766 0.0972 0.0206 -0.0263 0.2099 0.2269 -0.0115 -0.1666 0.0010 85 O23 3d2- -0.0113 -0.0023 0.0011 -0.0015 0.0037 0.0007 0.0026 0.0036 -0.0019 -0.0013 86 O23 3d1- 0.0026 -0.0022 0.0011 0.0024 -0.0007 0.0023 0.0011 0.0010 0.0054 -0.0015 87 O23 3d0 0.0099 0.0025 -0.0036 0.0012 -0.0046 0.0014 -0.0005 0.0016 0.0020 0.0005 88 O23 3d1+ 0.0018 0.0014 -0.0002 0.0006 0.0018 0.0032 -0.0005 0.0038 0.0032 -0.0028 89 O23 3d2+ 0.0043 0.0010 -0.0010 0.0006 -0.0002 0.0000 -0.0011 0.0045 0.0019 -0.0021 90 N12 1s 0.0085 0.0025 0.0570 -0.0271 -0.0160 -0.1217 0.0171 -0.0002 0.0154 -0.0029 91 N12 2px -0.0190 -0.0044 -0.1374 0.0569 0.0376 0.2890 -0.0489 -0.0024 -0.0283 0.0084 92 N12 2px -0.0069 0.0002 -0.1379 0.0734 0.0971 0.3240 -0.1456 0.0076 -0.0528 0.0064 93 N12 2py -0.0319 -0.0062 -0.2335 0.1188 0.0714 0.5018 -0.0894 0.0076 -0.0557 0.0073 94 N12 2py -0.0407 -0.0054 -0.2249 0.0943 0.0850 0.4902 -0.1197 0.0085 -0.0725 0.0082 95 N12 2pz -0.0298 -0.0057 -0.1944 0.0888 0.0650 0.4008 -0.0727 0.0014 -0.0598 0.0110 96 N12 2pz -0.0228 -0.0141 -0.2114 0.1054 0.0537 0.5032 -0.0606 0.0087 -0.0539 0.0120 97 N3 1s 0.0038 0.0029 0.0134 -0.0081 0.0405 -0.0101 -0.0896 0.0003 0.0085 -0.0024 98 N3 2px 0.0072 0.0086 0.0380 -0.0231 0.1082 -0.0252 -0.2389 0.0036 0.0114 -0.0064 99 N3 2px 0.0094 0.0051 0.0080 -0.0056 0.1157 0.0315 -0.2582 0.0074 0.0218 -0.0089 100 N3 2pz -0.0186 -0.0185 -0.0658 0.0394 -0.2158 0.0381 0.4779 -0.0055 -0.0415 0.0143 101 N3 2pz -0.0223 -0.0121 -0.0764 0.0540 -0.2593 0.0511 0.6154 -0.0145 -0.0424 0.0186 102 N45 1s 0.0260 -0.0748 0.0338 -0.0092 0.0182 0.0132 0.0088 -0.0007 0.0022 0.0085 103 N45 2px -0.0639 0.1848 -0.0840 0.0252 -0.0410 -0.0357 -0.0207 -0.0004 -0.0057 -0.0249 104 N45 2px -0.0818 0.3371 -0.0669 0.0018 -0.1015 -0.0496 0.0081 0.0061 -0.0130 -0.0455 105 N45 2py -0.1128 0.3347 -0.1466 0.0342 -0.0801 -0.0586 -0.0418 0.0081 -0.0101 -0.0392 106 N45 2py -0.0851 0.2642 -0.1015 0.0289 -0.0271 -0.0550 -0.0557 0.0081 -0.0054 -0.0382 107 N45 2pz 0.0916 -0.2762 0.1138 -0.0244 0.0607 0.0430 0.0297 -0.0043 0.0129 0.0383 108 N45 2pz 0.1085 -0.2860 0.1761 -0.0695 0.1053 0.0707 0.0424 -0.0026 -0.0080 0.0441 109 N6 1s -0.0089 0.0763 0.0159 -0.0035 -0.0070 0.0064 0.0006 0.0008 -0.0030 -0.0067 110 N6 2px -0.0449 0.3853 0.0775 -0.0198 -0.0336 0.0351 -0.0001 0.0070 -0.0149 -0.0391 111 N6 2px -0.0573 0.4313 0.0534 -0.0140 -0.0386 0.0412 -0.0118 0.0103 -0.0171 -0.0539 112 N6 2pz -0.0319 0.2766 0.0494 -0.0153 -0.0245 0.0220 -0.0015 0.0049 -0.0075 -0.0277 113 N6 2pz -0.0341 0.2887 0.0847 -0.0165 -0.0286 0.0203 0.0251 0.0047 -0.0196 -0.0378 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.2201 -0.1836 -0.1786 -0.1372 -0.1231 -0.1179 -0.0988 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0006 -0.0042 0.0016 0.0044 0.0053 0.0138 0.0039 0.0008 -0.0078 -0.0012 2 FE1 1s -0.0019 -0.0083 0.0038 0.0166 0.0110 0.0278 0.0126 0.0020 -0.0211 -0.0024 3 FE1 1s 0.0006 -0.0132 0.0023 -0.0188 0.0134 0.0384 -0.0086 0.0013 -0.0005 -0.0034 4 FE1 1s -0.0085 0.0523 -0.0056 -0.0365 -0.1583 -0.4055 -0.0229 -0.0969 0.3183 0.0298 5 FE1 1s 0.0303 -0.0239 0.0018 -2.1153 0.5914 1.7121 -0.0290 -0.0065 1.4099 0.6915 6 FE1 1s 0.0039 0.0019 -0.0059 -0.0842 -0.0459 -0.1755 -1.8218 -0.3694 0.8111 0.5001 7 FE1 2px 0.0026 -0.0014 -0.0036 0.0000 0.0015 -0.0006 0.0001 -0.0015 0.0001 -0.0020 8 FE1 2px 0.0189 -0.0100 -0.0263 0.0003 0.0106 -0.0047 0.0004 -0.0106 0.0009 -0.0146 9 FE1 2px -0.0004 -0.0009 -0.0018 0.0006 -0.0093 0.0004 -0.0016 0.0066 0.0050 -0.0124 10 FE1 2px 0.0006 0.0045 0.0649 -0.0049 0.3049 -0.0684 0.0207 -0.3092 -0.1232 0.3086 11 FE1 2px 0.0339 -0.0122 -0.0429 -0.0319 0.3791 -0.0770 -0.3222 2.0289 0.0637 1.0034 12 FE1 2pz -0.0005 -0.0001 0.0004 -0.0006 -0.0002 -0.0005 0.0019 -0.0001 0.0013 0.0007 13 FE1 2pz -0.0038 -0.0003 0.0030 -0.0045 -0.0012 -0.0034 0.0141 -0.0004 0.0093 0.0049 14 FE1 2pz -0.0013 0.0022 0.0002 0.0000 -0.0042 -0.0131 -0.0094 -0.0029 0.0014 0.0013 15 FE1 2pz 0.0245 -0.0477 -0.0013 -0.0954 0.0631 0.1535 0.1162 0.0660 -0.0081 0.0326 16 FE1 2pz -0.0041 -0.0088 0.0085 0.5270 -0.1042 -0.3318 -0.7443 -0.0359 -0.5902 -0.4647 17 FE1 3d0 -0.0526 0.1189 0.0009 -0.0017 0.0048 0.0199 0.0367 0.0048 -0.0106 0.0014 18 FE1 3d0 -0.0164 0.0534 -0.0052 0.0090 -0.0027 0.0038 0.0148 0.0023 -0.0048 -0.0041 19 FE1 3d0 -0.0266 0.0282 0.0142 0.1743 -0.0589 -0.1696 0.1001 -0.0161 -0.0279 0.0180 20 FE1 3d1+ -0.7117 -0.0332 0.4104 -0.0009 -0.0026 0.0025 -0.0067 -0.0068 -0.0034 0.0034 21 FE1 3d1+ -0.2353 -0.0137 0.1297 0.0003 -0.0232 0.0078 -0.0063 0.0227 0.0025 -0.0089 22 FE1 3d1+ 0.0571 -0.0143 -0.1068 -0.0077 -0.0595 -0.0256 0.0681 -0.2705 0.0705 -0.2025 23 FE1 3d2+ 0.0617 -0.3349 -0.4625 -0.0001 0.0204 -0.0074 0.0047 -0.0043 -0.0003 0.0033 24 FE1 3d2+ 0.0180 -0.1039 -0.1353 -0.0010 0.0162 0.0028 0.0008 -0.0176 -0.0134 0.0132 25 FE1 3d2+ -0.0678 0.0230 0.0340 0.0040 0.1147 -0.1218 0.0056 0.1419 0.1334 -0.1000 26 FE1 4f0 0.0002 0.0002 -0.0002 0.0002 0.0003 0.0006 0.0000 0.0001 -0.0013 -0.0002 27 FE1 4f1+ 0.0005 0.0000 -0.0007 0.0000 0.0003 -0.0001 0.0001 0.0002 0.0001 0.0001 28 FE1 4f2+ 0.0003 -0.0001 -0.0001 0.0000 0.0001 -0.0001 -0.0001 -0.0002 -0.0001 0.0001 29 FE1 4f3+ 0.0000 0.0003 -0.0001 -0.0002 0.0001 0.0001 0.0003 0.0000 0.0000 0.0000 30 FE2 1s -0.0002 -0.0013 0.0000 0.0252 0.0161 0.0374 -0.0146 0.0096 -0.0769 -0.0028 31 FE2 1s -0.0002 -0.0049 0.0005 0.0634 0.0369 0.0858 -0.0319 0.0223 -0.1771 -0.0080 32 FE2 1s -0.0021 0.0056 -0.0020 0.0323 0.0347 0.0794 -0.0380 0.0198 -0.1678 0.0013 33 FE2 1s 0.0250 -0.0336 0.0012 -0.3395 -0.1644 -0.3673 0.1739 -0.1312 1.0467 -0.0034 34 FE2 1s -0.0337 0.0147 0.0047 1.6540 -0.3531 -1.1400 -0.4696 -0.1185 -0.1636 -0.3800 35 FE2 1s -0.0036 -0.0009 0.0029 -0.2913 -0.2338 -0.5990 1.7034 0.4786 -2.1193 -0.6977 36 FE2 2px 0.0002 0.0000 -0.0003 -0.0003 0.0062 -0.0017 -0.0004 0.0001 0.0000 -0.0011 37 FE2 2px 0.0013 0.0003 -0.0026 -0.0020 0.0452 -0.0123 -0.0027 0.0007 -0.0001 -0.0078 38 FE2 2px -0.0056 0.0035 -0.0061 -0.0016 0.0060 0.0010 -0.0036 0.0111 -0.0003 -0.0006 39 FE2 2px 0.0025 -0.0068 -0.0345 0.0332 -0.1017 -0.0267 0.0763 -0.2170 -0.0048 0.0686 40 FE2 2px 0.0217 -0.0074 0.0409 -0.0378 -1.4915 0.6192 0.0416 -0.6903 0.0645 -1.4619 41 FE2 2pz 0.0001 -0.0011 0.0002 -0.0025 0.0010 0.0029 -0.0008 -0.0002 0.0001 -0.0010 42 FE2 2pz 0.0009 -0.0081 0.0015 -0.0181 0.0072 0.0215 -0.0058 -0.0012 0.0006 -0.0071 43 FE2 2pz 0.0002 0.0035 -0.0011 0.0316 0.0017 0.0095 0.0070 0.0049 -0.0343 -0.0076 44 FE2 2pz 0.0082 -0.0258 -0.0011 -0.3100 0.0657 0.0633 -0.1709 -0.0165 0.1043 0.1208 45 FE2 2pz -0.0095 0.0056 0.0001 1.5872 -0.5035 -1.2849 0.5392 0.1217 -0.6615 -0.4484 46 FE2 3d0 0.0091 -0.6553 0.1587 0.0128 -0.0164 -0.0372 0.0283 -0.0001 0.0201 0.0028 47 FE2 3d0 0.0014 -0.1532 0.0367 -0.0066 -0.0073 -0.0102 0.0209 -0.0044 0.0280 -0.0014 48 FE2 3d0 0.0222 -0.0041 0.0026 -0.1253 0.1523 0.2536 -0.2417 0.1089 -0.3193 0.0650 49 FE2 3d1+ 0.2942 -0.4279 0.4256 0.0016 -0.0190 0.0067 0.0028 -0.0249 -0.0068 0.0133 50 FE2 3d1+ 0.0527 -0.0928 0.0796 -0.0010 0.0134 -0.0022 -0.0010 -0.0030 -0.0047 0.0304 51 FE2 3d1+ -0.0306 0.0180 -0.1001 -0.0204 -0.2912 0.1031 0.0225 -0.1237 0.0534 -0.2865 52 FE2 3d2+ 0.4422 0.2942 0.4721 0.0004 0.0192 -0.0089 -0.0005 0.0149 0.0110 -0.0629 53 FE2 3d2+ 0.0925 0.0682 0.0932 -0.0037 0.0135 -0.0019 -0.0018 0.0067 0.0014 0.0061 54 FE2 3d2+ -0.0526 0.0054 0.0054 0.0253 -0.1900 0.0653 0.0094 -0.0962 -0.0262 -0.1213 55 FE2 4f0 -0.0002 0.0010 -0.0003 0.0002 -0.0005 -0.0007 0.0006 -0.0002 0.0000 0.0006 56 FE2 4f1+ -0.0001 0.0006 -0.0003 0.0001 0.0002 0.0000 0.0000 -0.0004 -0.0005 0.0013 57 FE2 4f2+ -0.0007 -0.0002 -0.0005 0.0000 0.0007 -0.0004 0.0001 0.0007 0.0001 -0.0011 58 FE2 4f3+ 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0005 -0.0004 -0.0002 0.0000 0.0002 59 H1 1s 0.0337 -0.0150 -0.0155 -0.0074 -0.0076 -0.0213 0.0048 0.0073 0.0295 0.0147 60 H1 1s 0.0573 -0.0201 -0.0292 0.0487 -0.0433 0.0648 0.0016 0.0470 -0.0702 -0.1639 61 H23 1s -0.0341 0.0006 0.0192 -0.0170 -0.0153 -0.0364 0.0073 -0.0151 0.0530 0.0014 62 H23 1s -0.0640 0.0154 0.0317 0.1244 0.0541 0.0056 0.0588 -0.0309 -0.1530 0.0837 63 O1 1s 0.0495 -0.0240 -0.0238 -0.0152 -0.0471 -0.0426 0.0047 0.0244 0.0465 0.0289 64 O1 1s -0.0920 0.0423 0.0581 0.0453 0.1531 0.1072 -0.0060 -0.1179 -0.1553 -0.0747 65 O1 2px 0.0620 -0.0361 -0.0161 0.0058 0.0319 0.0041 0.0175 -0.0575 0.0185 -0.0447 66 O1 2px 0.0812 -0.0394 -0.0278 -0.0016 0.0745 -0.0069 0.0096 -0.1272 0.0036 -0.0189 67 O1 2px 0.0086 0.0027 -0.0071 -0.1238 0.1871 -0.2800 -0.0015 -0.3204 0.1849 0.6515 68 O1 2pz 0.0371 0.0293 0.0916 -0.0289 -0.0772 -0.0276 0.0499 -0.0319 0.0719 0.0071 69 O1 2pz 0.0174 0.0361 0.0926 -0.0583 -0.1299 -0.0381 0.0415 -0.0118 0.1300 0.0076 70 O1 2pz -0.0335 0.0245 0.0749 0.2813 -0.4270 -0.0192 0.1864 -0.2711 -0.0660 -0.4152 71 O1 3d0 -0.0047 0.0007 0.0018 0.0002 -0.0031 -0.0002 -0.0011 0.0014 0.0003 0.0023 72 O1 3d1+ -0.0039 0.0028 0.0048 0.0006 0.0016 -0.0023 0.0009 -0.0009 0.0021 0.0017 73 O1 3d2+ 0.0061 -0.0015 -0.0061 0.0001 0.0028 0.0014 0.0003 -0.0021 0.0006 -0.0015 74 O23 1s -0.0487 0.0112 0.0275 -0.0305 -0.0140 -0.1116 0.0133 -0.0381 0.0870 -0.0061 75 O23 1s 0.0917 -0.0219 -0.0659 0.0891 0.0160 0.3181 -0.0605 0.1557 -0.2758 -0.0080 76 O23 2px 0.0077 -0.0053 -0.0332 -0.0040 0.0592 -0.0245 -0.0046 -0.1022 -0.0526 0.0507 77 O23 2px 0.0035 -0.0126 -0.0304 0.0001 0.0492 -0.0102 -0.0019 -0.0759 -0.0653 0.0808 78 O23 2px -0.0955 0.0150 0.0138 0.2226 0.4194 -0.2128 0.2803 -0.4615 -0.1200 -0.0492 79 O23 2py 0.0678 0.0037 -0.0109 -0.0070 -0.0126 -0.0347 -0.0106 0.0005 -0.0177 -0.0667 80 O23 2py 0.0963 -0.0029 -0.0313 0.0088 0.0276 -0.0528 0.0327 -0.0835 -0.0325 -0.0639 81 O23 2py 0.0599 -0.0150 -0.0243 0.2503 0.1053 0.2975 0.1694 0.0066 -0.5912 0.4644 82 O23 2pz -0.0498 0.0360 -0.1036 -0.0593 0.0112 -0.1183 0.0940 0.0145 0.1614 0.0156 83 O23 2pz -0.0330 0.0276 -0.1036 -0.1157 0.0275 -0.1801 0.0905 -0.0251 0.2612 0.0239 84 O23 2pz -0.0151 0.0297 -0.0765 0.4744 0.2983 -0.4311 0.2633 0.1937 -0.1013 0.3766 85 O23 3d2- -0.0044 0.0026 0.0062 -0.0001 -0.0014 0.0052 -0.0005 0.0028 0.0008 0.0015 86 O23 3d1- -0.0025 -0.0005 0.0030 -0.0011 0.0029 0.0027 -0.0018 0.0002 -0.0051 -0.0017 87 O23 3d0 0.0051 0.0002 -0.0022 0.0004 0.0017 -0.0035 -0.0014 -0.0020 0.0012 -0.0029 88 O23 3d1+ -0.0020 0.0021 0.0042 -0.0008 0.0024 0.0012 -0.0011 0.0004 -0.0033 0.0052 89 O23 3d2+ 0.0043 0.0014 -0.0012 0.0001 -0.0021 -0.0019 0.0000 0.0011 -0.0006 0.0011 90 N12 1s 0.0073 -0.0057 -0.0077 0.0065 0.0097 0.0141 0.0226 -0.0023 -0.0059 -0.0022 91 N12 2px -0.0274 0.0128 0.0262 -0.0079 -0.0174 -0.0113 0.0073 0.0352 0.0199 0.0365 92 N12 2px -0.0473 0.0244 0.0564 0.0022 0.0025 0.0034 0.0717 -0.0830 -0.0102 0.1287 93 N12 2py -0.0372 0.0273 0.0404 -0.0137 -0.0144 -0.0264 0.0244 -0.0357 0.0321 -0.0153 94 N12 2py -0.0766 0.0393 0.0725 0.0072 -0.0196 -0.0515 0.1456 -0.1356 0.0993 -0.0786 95 N12 2pz -0.0338 0.0218 0.0319 -0.0075 -0.0093 -0.0171 -0.0365 -0.0222 0.0062 -0.0093 96 N12 2pz -0.0579 0.0317 0.0633 -0.0097 -0.0167 -0.0131 0.0563 -0.0983 0.0242 -0.0076 97 N3 1s -0.0075 0.0010 0.0100 0.0031 -0.0012 0.0101 0.0063 0.0069 -0.0036 0.0042 98 N3 2px -0.0162 0.0051 0.0239 0.0046 -0.0020 0.0109 -0.0257 0.0015 -0.0114 -0.0090 99 N3 2px -0.0496 0.0131 0.0585 -0.0098 0.0059 0.0003 -0.0734 -0.1600 -0.0374 -0.0665 100 N3 2pz 0.0514 -0.0095 -0.0634 -0.0087 0.0021 -0.0240 0.0116 0.0131 0.0225 0.0027 101 N3 2pz 0.0920 -0.0211 -0.1145 -0.0217 0.0115 -0.0299 0.0602 0.0993 0.0665 0.0202 102 N45 1s 0.0087 -0.0019 0.0112 0.0544 0.0266 0.0112 -0.0017 0.0103 -0.0657 -0.0036 103 N45 2px -0.0242 0.0090 -0.0326 -0.0252 -0.1614 -0.0045 0.0335 -0.0830 0.0459 0.2127 104 N45 2px -0.0377 0.0143 -0.0832 0.0200 -0.2473 -0.0286 0.0930 -0.1929 -0.0070 0.6786 105 N45 2py -0.0458 0.0111 -0.0572 -0.0463 0.0079 -0.1219 0.0427 0.0710 0.1854 -0.1343 106 N45 2py -0.0527 0.0119 -0.0479 0.0486 0.0798 -0.2492 0.1097 0.2279 0.2714 -0.4477 107 N45 2pz 0.0366 -0.0076 0.0454 0.1338 -0.0029 -0.0444 0.0749 0.0780 -0.1595 -0.1016 108 N45 2pz 0.0531 -0.0156 0.0726 0.1160 0.1050 0.1211 0.0195 0.2574 -0.5660 -0.1823 109 N6 1s -0.0093 0.0044 -0.0123 0.0280 -0.0152 0.0143 0.0000 0.0044 -0.0324 -0.0011 110 N6 2px -0.0538 0.0230 -0.0684 0.0287 -0.0024 0.0636 -0.0281 0.0432 -0.0872 -0.0294 111 N6 2px -0.0789 0.0323 -0.0924 -0.0005 0.0670 0.0770 -0.0640 0.0875 -0.1215 -0.0572 112 N6 2pz -0.0377 0.0200 -0.0484 0.0676 -0.0197 -0.0215 0.0458 -0.0273 -0.0932 0.1086 113 N6 2pz -0.0439 0.0197 -0.0703 0.0606 0.0163 0.0330 0.0467 -0.0712 -0.2825 0.2996 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0959 -0.0659 -0.0638 -0.0569 -0.0529 -0.0263 -0.0011 0.0066 0.0254 0.0460 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0045 0.0070 -0.0034 0.0080 -0.0113 -0.0075 -0.0013 -0.0060 -0.0195 -0.0121 2 FE1 1s 0.0128 0.0167 -0.0055 0.0167 -0.0230 -0.0096 -0.0082 -0.0047 -0.0340 0.0041 3 FE1 1s -0.0023 0.0087 -0.0162 0.0218 -0.0324 -0.0435 0.0207 -0.0498 -0.0804 -0.1501 4 FE1 1s -0.5160 -0.0036 0.2161 -0.3062 0.2542 0.6876 -0.6135 0.7480 0.2425 2.9836 5 FE1 1s 1.1139 4.8097 -1.1512 -0.4377 1.5082 4.2319 -0.2923 1.6811 4.1119 -5.0311 6 FE1 1s 2.8111 2.8516 -0.6281 0.9208 -0.3623 0.6745 -0.0676 0.4731 1.8068 -0.4885 7 FE1 2px -0.0004 -0.0003 -0.0005 0.0022 0.0021 -0.0001 0.0002 -0.0011 0.0011 0.0002 8 FE1 2px -0.0028 -0.0019 -0.0039 0.0162 0.0149 -0.0005 0.0016 -0.0078 0.0077 0.0017 9 FE1 2px -0.0045 -0.0049 -0.0105 0.0114 0.0055 -0.0022 -0.0146 0.0037 0.0077 -0.0019 10 FE1 2px 0.0075 0.1162 0.2803 -0.4517 -0.2773 -0.0302 0.4357 0.0769 0.0474 0.0157 11 FE1 2px -0.1292 -0.0971 -0.0690 1.1570 0.9286 0.1832 0.5805 -0.6854 -0.2553 0.4367 12 FE1 2pz 0.0025 -0.0005 0.0002 -0.0014 0.0000 0.0062 -0.0012 -0.0018 -0.0059 0.0051 13 FE1 2pz 0.0179 -0.0034 0.0012 -0.0100 -0.0001 0.0448 -0.0090 -0.0129 -0.0430 0.0369 14 FE1 2pz -0.0093 0.0013 0.0059 -0.0221 0.0209 0.0470 -0.0098 0.0049 0.0048 -0.0453 15 FE1 2pz 0.3434 -0.1714 -0.1035 0.0751 -0.0575 -0.7934 0.3575 -0.4941 -0.3202 0.1172 16 FE1 2pz -2.6940 -1.9056 0.4709 -0.5294 -0.1341 -1.3430 0.0476 -0.6914 -3.4398 2.2547 17 FE1 3d0 0.0295 0.0340 -0.0086 0.0190 -0.0149 -0.0774 -0.0136 0.0044 -0.1037 0.0074 18 FE1 3d0 -0.0211 0.0306 -0.0101 0.0241 -0.0303 0.0060 -0.0203 0.0218 -0.0665 0.0095 19 FE1 3d0 0.3697 -0.2766 0.1721 -0.0920 0.2178 -0.1051 -0.0749 0.2206 0.9693 -0.4881 20 FE1 3d1+ -0.0077 0.0014 -0.0107 -0.0431 -0.0207 -0.0065 0.0487 0.0258 0.0230 0.0031 21 FE1 3d1+ -0.0031 -0.0045 -0.0201 -0.0030 0.0047 -0.0016 0.0221 0.0181 0.0117 0.0009 22 FE1 3d1+ -0.0009 -0.0026 0.2041 0.1134 -0.0681 -0.0186 -0.1003 0.4319 -0.0594 -0.0460 23 FE1 3d2+ 0.0060 -0.0035 -0.0154 0.0160 0.0168 0.0067 0.0126 -0.0179 -0.0130 0.0032 24 FE1 3d2+ 0.0077 0.0083 -0.0180 -0.0395 -0.0073 0.0023 0.0233 -0.0476 -0.0035 0.0018 25 FE1 3d2+ -0.0816 -0.0835 0.4215 0.8021 0.3547 0.0406 0.0491 0.6419 -0.1227 -0.0010 26 FE1 4f0 0.0006 0.0001 0.0000 -0.0001 0.0010 -0.0028 0.0000 0.0006 0.0017 0.0012 27 FE1 4f1+ 0.0001 0.0000 -0.0002 -0.0003 -0.0006 -0.0002 -0.0010 -0.0002 0.0001 0.0000 28 FE1 4f2+ -0.0001 0.0000 0.0002 0.0004 0.0002 0.0000 -0.0019 -0.0007 0.0001 -0.0007 29 FE1 4f3+ -0.0002 0.0003 0.0001 0.0000 -0.0001 -0.0009 -0.0006 0.0002 0.0014 0.0025 30 FE2 1s 0.0328 0.0183 0.0098 -0.0357 0.0681 -0.0628 -0.0187 0.0262 -0.0185 0.0087 31 FE2 1s 0.0731 0.0385 0.0181 -0.0752 0.1434 -0.1188 -0.0402 0.0598 -0.0366 0.0218 32 FE2 1s 0.0815 0.0573 0.0412 -0.1107 0.2101 -0.2459 -0.0542 0.0622 -0.0684 0.0093 33 FE2 1s -0.6530 -0.0805 -0.3423 0.7358 -1.4665 2.6693 0.1907 -0.1837 0.4800 0.5980 34 FE2 1s -1.5902 -4.6016 1.5564 -1.3250 0.9601 -5.8756 0.3150 -1.8776 -5.2510 2.8061 35 FE2 1s -2.2463 -2.8767 0.4300 -0.1233 -0.6143 -0.6120 0.1685 -0.5072 -1.4732 0.6266 36 FE2 2px 0.0007 -0.0011 -0.0087 -0.0025 0.0027 0.0012 0.0146 -0.0093 -0.0004 0.0015 37 FE2 2px 0.0051 -0.0078 -0.0643 -0.0181 0.0200 0.0085 0.1082 -0.0687 -0.0028 0.0112 38 FE2 2px 0.0022 -0.0010 -0.0119 -0.0005 0.0142 0.0057 0.0603 -0.0221 -0.0040 0.0058 39 FE2 2px -0.0402 0.0404 0.3171 -0.1111 -0.4039 -0.1306 -1.3160 0.5972 0.1010 -0.1546 40 FE2 2px 0.1796 -0.1049 -1.4279 -0.5031 0.1581 0.0311 -0.1878 -0.9015 0.1820 -0.0773 41 FE2 2pz 0.0010 -0.0039 -0.0008 0.0041 -0.0047 -0.0091 0.0011 0.0002 0.0025 0.0002 42 FE2 2pz 0.0074 -0.0289 -0.0061 0.0302 -0.0348 -0.0676 0.0083 0.0016 0.0187 0.0016 43 FE2 2pz 0.0040 0.0029 -0.0072 0.0171 -0.0156 0.0035 -0.0109 0.0262 0.0267 0.0061 44 FE2 2pz -0.0121 0.1499 0.1457 -0.5155 0.5876 0.2232 0.0367 -0.3351 -0.8537 0.4516 45 FE2 2pz -0.5867 -3.8080 0.6695 0.0975 -0.7575 -2.7060 0.3868 -1.0162 -1.7045 1.0525 46 FE2 3d0 -0.0421 0.0652 -0.0091 0.0108 -0.0050 -0.0127 -0.0070 0.0120 -0.0018 -0.0087 47 FE2 3d0 -0.0205 0.0151 -0.0018 0.0389 -0.0493 -0.0082 -0.0164 0.0151 -0.0130 0.0673 48 FE2 3d0 0.4802 -0.3539 -0.0870 -0.6647 0.7777 -0.2632 0.5736 -0.7691 -0.3968 -0.4504 49 FE2 3d1+ -0.0031 -0.0052 -0.0069 0.0233 0.0195 0.0019 -0.0044 0.0075 -0.0023 0.0033 50 FE2 3d1+ 0.0004 -0.0004 0.0027 -0.0145 -0.0060 0.0034 0.0445 -0.0176 -0.0002 -0.0008 51 FE2 3d1+ 0.0241 0.0278 -0.1929 -0.2335 -0.1749 -0.0545 -0.2691 -0.2048 0.0599 -0.0418 52 FE2 3d2+ 0.0053 0.0026 -0.0179 -0.0091 -0.0008 -0.0018 -0.0110 -0.0055 0.0021 0.0034 53 FE2 3d2+ 0.0008 0.0055 -0.0010 -0.0201 -0.0126 -0.0024 0.0167 -0.0110 -0.0009 -0.0017 54 FE2 3d2+ 0.0207 -0.0482 0.0261 0.1521 0.1463 0.0513 -0.0516 -0.0127 0.0194 -0.0582 55 FE2 4f0 -0.0008 0.0013 0.0003 0.0001 0.0001 0.0010 -0.0003 0.0004 0.0001 0.0010 56 FE2 4f1+ -0.0001 -0.0003 -0.0024 -0.0002 0.0008 0.0001 0.0003 -0.0004 -0.0001 0.0001 57 FE2 4f2+ 0.0001 0.0002 -0.0016 -0.0007 0.0002 -0.0001 0.0006 -0.0002 -0.0001 -0.0001 58 FE2 4f3+ 0.0000 -0.0010 0.0005 0.0004 -0.0005 0.0001 -0.0004 0.0005 0.0002 0.0013 59 H1 1s 0.0025 -0.0153 0.0044 -0.0482 -0.0197 0.0502 0.0022 0.0300 0.0094 0.0434 60 H1 1s -0.0221 -0.0231 -0.1946 0.3918 0.0909 0.1892 -0.0728 -0.2052 -0.0179 0.1780 61 H23 1s 0.0012 -0.0340 0.0104 -0.0017 0.0527 0.1142 -0.0111 -0.0392 0.0230 0.0836 62 H23 1s -0.0794 0.0588 0.1059 -0.0020 -0.6466 0.2278 0.0885 0.1232 0.0729 0.3250 63 O1 1s -0.0074 -0.0087 0.0234 -0.0493 -0.0290 0.0460 -0.0286 0.0369 -0.0064 -0.0148 64 O1 1s 0.0046 0.0475 -0.1029 0.0531 -0.0098 -0.1750 0.0895 -0.1316 0.0344 0.0627 65 O1 2px -0.0351 0.0211 0.0025 0.1464 0.0153 -0.0030 -0.0212 -0.0753 -0.0171 -0.0688 66 O1 2px -0.0375 0.0447 0.0552 0.1078 0.0317 -0.0239 -0.0207 -0.1265 0.0046 -0.1698 67 O1 2px 0.0080 0.0506 0.6480 -2.0150 -0.7817 0.2661 -0.0108 1.1917 0.1546 0.4647 68 O1 2pz -0.0317 0.0400 0.0621 0.0262 -0.0592 -0.0052 0.0216 0.0460 -0.0055 0.0591 69 O1 2pz -0.0612 0.0318 0.0889 0.0311 -0.0844 -0.0550 0.0076 0.1027 0.0053 0.0484 70 O1 2pz 0.2619 -0.4072 -0.4960 -0.1658 -0.1705 0.0671 -0.9748 -0.6486 0.4736 -0.5092 71 O1 3d0 -0.0030 0.0014 0.0025 -0.0003 -0.0019 0.0001 -0.0044 0.0023 0.0031 -0.0023 72 O1 3d1+ -0.0012 0.0003 0.0001 -0.0006 -0.0050 0.0082 -0.0037 -0.0033 0.0010 -0.0040 73 O1 3d2+ -0.0011 -0.0010 -0.0024 0.0041 -0.0003 0.0046 0.0003 -0.0037 0.0026 0.0078 74 O23 1s -0.0204 -0.0309 -0.0070 -0.0007 0.0600 0.1088 0.0302 -0.0478 -0.0014 0.0041 75 O23 1s -0.0074 0.1139 0.0463 0.1480 -0.1377 -0.3777 -0.1119 0.2324 0.0284 0.0458 76 O23 2px 0.0294 -0.0251 -0.0404 -0.0714 0.0817 0.0168 -0.0230 -0.1490 0.0422 0.0939 77 O23 2px 0.0257 -0.0260 -0.0606 -0.0696 0.0690 0.0399 -0.0218 -0.2562 0.0510 0.2086 78 O23 2px -0.0652 0.1098 1.1819 0.6254 -1.2877 -0.6398 0.1228 2.3458 -0.1937 -0.9515 79 O23 2py 0.0560 -0.0471 0.0812 0.0476 0.1839 0.0319 -0.0814 0.0660 0.0018 0.1072 80 O23 2py 0.0594 -0.0459 0.1320 0.0728 0.1127 0.0536 -0.1321 0.0955 -0.0264 0.2654 81 O23 2py 0.0820 0.4214 -0.4000 -0.8037 -2.2793 -1.0497 0.3754 -0.4072 0.1437 -1.0632 82 O23 2pz -0.0567 0.0378 -0.0953 0.0562 -0.0720 0.0030 -0.0190 -0.0985 -0.0057 0.0877 83 O23 2pz -0.1029 0.0048 -0.1241 0.0607 -0.0727 -0.0758 0.0105 -0.1854 0.0337 0.0413 84 O23 2pz 0.3886 -0.5317 1.0817 0.4408 -0.1474 0.2273 0.7614 0.6931 0.2011 -0.4841 85 O23 3d2- -0.0018 0.0002 0.0011 -0.0019 -0.0085 0.0066 -0.0021 -0.0008 0.0052 0.0105 86 O23 3d1- 0.0018 0.0015 0.0032 -0.0052 0.0036 -0.0158 -0.0079 0.0012 0.0027 0.0041 87 O23 3d0 -0.0054 0.0017 -0.0027 0.0015 0.0010 0.0009 0.0039 0.0016 0.0054 -0.0019 88 O23 3d1+ 0.0004 -0.0009 -0.0034 -0.0009 0.0049 -0.0082 0.0037 0.0004 -0.0001 0.0023 89 O23 3d2+ 0.0013 0.0008 0.0004 -0.0037 0.0006 -0.0045 -0.0060 -0.0015 -0.0024 -0.0067 90 N12 1s 0.0278 0.0080 -0.0023 0.0138 -0.0143 0.0003 -0.0003 -0.0068 -0.0294 0.0753 91 N12 2px -0.0037 -0.0078 0.0051 -0.0333 -0.0203 0.0034 -0.1899 -0.0555 0.0061 -0.1087 92 N12 2px 0.1028 -0.0065 0.0419 -0.3134 -0.1558 -0.0674 -0.4763 -0.2192 0.0704 -0.2879 93 N12 2py -0.0004 -0.0121 0.0123 -0.0234 0.0262 0.0213 0.1273 0.0967 -0.0302 -0.0724 94 N12 2py 0.1489 -0.1061 0.1040 0.0664 0.1307 -0.0428 0.3767 0.4051 -0.0517 -0.1137 95 N12 2pz -0.0995 -0.0100 0.0130 -0.0486 0.0167 -0.0637 -0.0415 -0.0182 0.2985 0.0009 96 N12 2pz -0.0457 0.0329 -0.0059 -0.0861 -0.0805 -0.1516 -0.0962 -0.1190 0.7766 0.0154 97 N3 1s 0.0088 0.0031 -0.0037 0.0041 -0.0086 -0.0012 -0.0058 -0.0003 -0.0123 0.0343 98 N3 2px -0.0363 -0.0014 0.0016 0.0082 0.0102 -0.0262 0.0497 0.0645 0.0990 -0.0013 99 N3 2px -0.1578 0.0427 0.0426 -0.0115 -0.0309 -0.0128 0.1598 0.2567 0.2392 -0.0835 100 N3 2pz -0.0128 -0.0140 0.0002 0.0192 0.0468 -0.0060 0.0384 0.0120 0.1044 -0.0318 101 N3 2pz 0.0325 -0.0043 -0.0120 0.1432 0.0964 -0.0082 0.1168 0.0272 0.2113 -0.0736 102 N45 1s 0.0132 0.0201 -0.0095 -0.0309 0.0296 0.0484 0.0121 -0.0067 0.0051 0.0020 103 N45 2px -0.0637 0.0487 0.2223 0.1081 -0.0224 0.0000 0.0510 -0.1358 0.0098 -0.0099 104 N45 2px -0.1588 0.1652 0.6593 0.2271 -0.1074 0.0186 0.1491 -0.4654 0.0873 -0.1076 105 N45 2py -0.0511 0.0711 0.0444 -0.0147 -0.1105 -0.0153 0.0181 -0.0362 0.0062 -0.0140 106 N45 2py -0.0761 0.1665 0.0472 -0.0209 -0.2061 0.0455 -0.0399 -0.0018 0.1073 -0.2006 107 N45 2pz -0.0240 0.2980 0.0577 -0.1075 0.1348 0.0339 0.0250 -0.0921 -0.0035 -0.0254 108 N45 2pz 0.1571 0.9577 0.2017 -0.7072 0.8637 0.1686 0.4957 -0.7455 -0.1635 -0.2583 109 N6 1s 0.0036 0.0107 0.0124 0.0010 0.0153 0.0217 -0.0333 0.0373 0.0003 0.0006 110 N6 2px 0.0433 0.0177 0.1941 -0.0223 0.0056 0.0054 -0.0383 0.0093 0.0069 0.0017 111 N6 2px 0.0840 0.0534 0.6594 -0.0005 -0.0247 -0.0393 -0.3633 0.1649 -0.0233 0.0890 112 N6 2pz -0.0402 0.0968 -0.1138 -0.0021 0.0836 0.0072 -0.0421 0.1342 -0.0242 -0.0224 113 N6 2pz -0.0209 0.2997 -0.3852 -0.1456 0.4439 0.0176 -0.2428 0.4254 -0.1587 -0.1576 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0609 0.0683 0.0868 0.0927 0.1117 0.1502 0.1841 0.1976 0.2085 0.2199 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0102 0.0022 0.0158 -0.0161 0.0276 -0.0090 -0.0902 0.0096 0.0106 0.0056 2 FE1 1s -0.0134 0.0113 0.0376 -0.0242 0.0728 -0.0177 -0.1577 0.0143 0.0181 0.0128 3 FE1 1s -0.0611 -0.0234 0.0179 -0.0870 0.0046 -0.0288 -0.3933 0.0538 0.0480 0.0093 4 FE1 1s 0.9256 0.4973 0.6553 1.4310 1.6351 -0.3836 2.6821 -0.7085 -0.1785 0.7484 5 FE1 1s 0.2778 -1.9523 5.9047 7.1147 -2.6474 -4.1163 -4.3642 7.4355 2.1916 -2.7183 6 FE1 1s 0.0832 -0.1168 0.6926 0.6951 -0.1474 -0.1144 -0.1534 0.4352 0.0519 -0.3263 7 FE1 2px 0.0035 -0.0008 0.0007 -0.0011 -0.0003 -0.0020 -0.0018 -0.0064 -0.0041 -0.0102 8 FE1 2px 0.0254 -0.0056 0.0047 -0.0082 -0.0022 -0.0148 -0.0128 -0.0470 -0.0296 -0.0743 9 FE1 2px 0.0323 0.0074 0.0068 -0.0117 0.0004 0.0021 -0.0087 -0.0266 -0.0305 -0.0735 10 FE1 2px -0.4944 0.0104 -0.2868 0.3728 -0.0618 -0.2769 0.0673 -0.0716 0.7559 1.0749 11 FE1 2px -0.9294 -1.4880 0.2845 0.2191 0.1141 -0.7566 0.1221 -0.5860 0.6235 -0.1958 12 FE1 2pz -0.0025 0.0001 -0.0016 -0.0048 -0.0043 0.0011 -0.0113 0.0053 0.0006 -0.0050 13 FE1 2pz -0.0180 0.0007 -0.0114 -0.0349 -0.0312 0.0078 -0.0821 0.0387 0.0045 -0.0360 14 FE1 2pz -0.0078 -0.0043 0.0284 0.0018 -0.0071 0.0017 -0.0821 0.0502 0.0079 -0.0570 15 FE1 2pz -0.3632 -0.1387 -1.0554 -0.6515 -1.1853 0.2010 1.6176 -0.7537 -0.2087 0.9091 16 FE1 2pz 0.0609 0.5256 -2.0166 -1.7695 0.3027 0.6343 0.6711 -1.4312 -0.3060 0.8396 17 FE1 3d0 0.0199 -0.0006 0.0554 0.0556 0.0647 -0.0339 -0.0538 0.0123 0.0167 0.0386 18 FE1 3d0 0.0353 -0.0113 0.0662 0.0829 0.0411 -0.0075 -0.0096 -0.0293 -0.0049 0.0517 19 FE1 3d0 0.0417 0.1976 0.2961 -0.0969 0.6539 -0.0648 -0.0582 1.0895 0.1317 -1.8385 20 FE1 3d1+ 0.0421 -0.0222 -0.0055 -0.0196 -0.0121 -0.0205 -0.0023 -0.0245 0.0198 -0.0254 21 FE1 3d1+ 0.0410 -0.0355 -0.0110 -0.0201 0.0046 0.0118 -0.0019 0.0205 0.0118 0.0360 22 FE1 3d1+ -0.3664 0.4726 0.0888 0.1022 -0.1625 -0.0708 0.1240 0.3908 0.1447 0.3429 23 FE1 3d2+ 0.0187 -0.0322 -0.0015 -0.0008 0.0095 0.0011 0.0039 0.0193 -0.0087 0.0432 24 FE1 3d2+ 0.0238 -0.0461 -0.0108 0.0079 0.0018 -0.0312 -0.0110 -0.0309 -0.0417 -0.0098 25 FE1 3d2+ -0.5055 0.6029 0.1912 -0.0298 -0.0943 0.1176 0.1121 0.1757 0.2080 -0.3044 26 FE1 4f0 0.0000 -0.0001 0.0022 0.0012 0.0014 -0.0013 -0.0006 0.0028 0.0005 -0.0012 27 FE1 4f1+ -0.0004 0.0006 0.0020 -0.0014 -0.0007 0.0010 0.0009 0.0010 0.0009 0.0013 28 FE1 4f2+ 0.0001 0.0004 -0.0016 0.0011 0.0001 -0.0011 -0.0001 0.0003 -0.0019 0.0009 29 FE1 4f3+ -0.0002 0.0011 0.0004 0.0000 0.0018 -0.0008 -0.0010 -0.0002 0.0004 0.0003 30 FE2 1s 0.0171 0.0066 0.0201 0.0184 0.0205 0.0096 0.0084 -0.0101 -0.0094 -0.0030 31 FE2 1s 0.0373 0.0171 0.0486 0.0436 0.0564 0.0116 0.0225 -0.0265 -0.0214 0.0042 32 FE2 1s 0.0489 0.0060 0.0368 0.0388 0.0017 0.0736 0.0030 -0.0117 -0.0255 -0.0592 33 FE2 1s -0.1330 0.0865 0.1836 0.1377 0.9898 -1.0558 0.1307 -0.3977 0.2316 1.5524 34 FE2 1s -0.7300 1.7083 -5.9630 -7.8153 1.9871 4.3061 2.5403 -6.7970 -2.0177 2.0051 35 FE2 1s -0.0436 0.0818 -0.8060 -0.6534 -0.1054 0.3366 0.2910 -0.5960 -0.1290 0.3174 36 FE2 2px 0.0014 0.0153 0.0065 0.0041 -0.0020 0.0023 0.0002 -0.0072 0.0113 -0.0023 37 FE2 2px 0.0101 0.1134 0.0484 0.0301 -0.0148 0.0169 0.0017 -0.0534 0.0843 -0.0174 38 FE2 2px -0.0092 0.0565 0.0258 0.0065 -0.0134 -0.0015 0.0040 -0.0209 0.0463 -0.0004 39 FE2 2px 0.4122 -1.1820 -0.4489 -0.4180 0.2453 0.1298 -0.0483 0.5039 -0.8637 -0.0829 40 FE2 2px 0.6899 0.2175 -0.2294 0.1408 0.2238 0.4989 -0.0773 0.8581 -1.0393 0.5406 41 FE2 2pz 0.0008 0.0018 0.0066 0.0051 0.0140 -0.0145 0.0026 0.0120 0.0044 -0.0018 42 FE2 2pz 0.0058 0.0134 0.0487 0.0378 0.1036 -0.1078 0.0194 0.0895 0.0325 -0.0135 43 FE2 2pz 0.0223 0.0012 0.0648 0.0694 0.0507 -0.0439 0.0073 0.0456 0.0074 -0.0223 44 FE2 2pz -0.2841 0.0567 -1.3523 -1.4201 -0.7998 1.2359 0.2279 -2.0721 -0.4613 1.4114 45 FE2 2pz -0.3399 0.4404 -2.1060 -2.5061 0.3763 1.2895 0.9084 -2.0660 -0.5898 0.6216 46 FE2 3d0 0.0191 -0.0069 0.0305 0.0401 0.0149 0.0331 -0.0282 -0.0548 -0.0062 0.0382 47 FE2 3d0 0.0299 0.0062 0.0212 0.0295 0.0561 0.0041 0.0465 -0.0264 -0.0071 0.0209 48 FE2 3d0 -0.9790 -0.0495 -1.4729 -1.4759 -1.6508 -0.7557 0.2074 0.8370 0.2458 0.0803 49 FE2 3d1+ -0.0125 -0.0175 -0.0097 0.0106 0.0199 0.0404 -0.0009 -0.0270 0.0470 -0.0495 50 FE2 3d1+ -0.0043 0.0677 0.0178 -0.0027 0.0007 0.0286 0.0027 -0.0074 0.0244 -0.0291 51 FE2 3d1+ 0.4329 -0.2251 0.0495 -0.0670 -0.3338 -1.0112 -0.0536 0.4935 -1.4287 0.8929 52 FE2 3d2+ 0.0289 -0.0070 0.0297 -0.0202 -0.0350 -0.0705 0.0045 -0.0363 0.0362 0.0526 53 FE2 3d2+ 0.0207 0.0150 0.0200 -0.0166 -0.0328 -0.0531 0.0005 -0.0045 -0.0169 -0.0180 54 FE2 3d2+ -0.3222 0.1518 -0.5313 0.3294 0.8055 1.7290 -0.1112 0.6917 -0.6569 -0.6814 55 FE2 4f0 0.0007 0.0007 0.0007 0.0004 0.0014 0.0003 0.0005 0.0001 -0.0008 -0.0008 56 FE2 4f1+ 0.0014 0.0010 0.0012 -0.0010 -0.0008 0.0003 0.0003 -0.0003 0.0024 0.0011 57 FE2 4f2+ -0.0002 0.0008 -0.0001 -0.0002 0.0006 0.0013 0.0004 -0.0001 0.0023 -0.0009 58 FE2 4f3+ 0.0012 0.0003 0.0016 0.0014 0.0014 -0.0009 0.0003 -0.0004 0.0001 0.0008 59 H1 1s 0.0070 0.0004 -0.0020 -0.0531 -0.0615 0.0300 0.0605 0.0676 0.0748 0.0183 60 H1 1s -0.0184 -0.1028 -0.1374 -0.2085 -0.4611 0.5038 0.6224 0.9860 0.9703 0.2917 61 H23 1s -0.0266 -0.0017 -0.0879 -0.0006 -0.0905 -0.0060 0.0687 0.0024 -0.0988 -0.1307 62 H23 1s 0.0710 -0.0005 -0.4671 0.0478 -0.8024 -0.0062 0.5878 -0.2561 -1.2279 -1.6438 63 O1 1s 0.0046 -0.0038 -0.0295 -0.0031 -0.0635 0.0391 0.0411 0.0384 -0.0164 0.0453 64 O1 1s 0.1375 0.1800 0.2158 0.0311 0.3868 -0.2267 -0.1375 -0.5171 0.0908 -0.3801 65 O1 2px -0.0273 -0.0565 -0.0544 0.0357 -0.0241 -0.0214 -0.0247 -0.1041 -0.1408 0.0035 66 O1 2px -0.0770 -0.1129 -0.1273 0.0821 0.0145 -0.1533 -0.1350 -0.2411 -0.3856 -0.0148 67 O1 2px 0.4872 0.8185 0.2603 -0.3405 0.4086 -0.6991 -0.2978 -0.9027 -0.2423 -0.3698 68 O1 2pz -0.0929 -0.0921 -0.0281 0.0313 -0.0557 -0.0156 -0.0854 -0.0013 -0.0529 -0.0231 69 O1 2pz -0.2081 -0.2117 -0.0684 0.1241 -0.1675 -0.0849 -0.1419 0.0683 -0.1501 -0.0963 70 O1 2pz 1.8445 -0.0025 -0.3164 -1.9899 1.8406 2.2343 0.0623 -0.3499 -1.6504 -0.3551 71 O1 3d0 -0.0022 0.0009 -0.0015 0.0055 0.0102 0.0038 0.0005 -0.0010 -0.0054 0.0014 72 O1 3d1+ 0.0056 -0.0017 -0.0016 -0.0113 0.0001 0.0027 -0.0078 -0.0030 -0.0057 -0.0013 73 O1 3d2+ -0.0014 -0.0004 -0.0018 -0.0080 -0.0013 0.0050 0.0082 0.0033 0.0089 -0.0010 74 O23 1s 0.0047 -0.0360 -0.0250 0.0327 -0.1116 0.0520 0.0633 -0.0823 -0.0149 -0.0597 75 O23 1s -0.0717 0.0483 0.0978 -0.0430 0.8340 -0.2202 -0.1058 0.3741 0.0511 0.7191 76 O23 2px -0.0366 -0.0690 -0.0281 0.0936 0.1150 0.0030 -0.0097 -0.0206 0.0193 -0.1652 77 O23 2px -0.0904 -0.1643 -0.1197 0.2341 0.1655 0.0237 0.0453 -0.0110 -0.0352 -0.2650 78 O23 2px -0.2768 2.3370 0.4630 -0.5305 -0.9384 1.6907 0.0307 -0.3015 -0.3628 -1.8341 79 O23 2py 0.0167 0.0304 0.0143 0.0135 0.0410 -0.1557 -0.0102 0.0789 -0.1509 -0.0222 80 O23 2py 0.0625 -0.0143 -0.0217 0.0991 -0.0489 -0.3606 0.0516 -0.0083 -0.4377 -0.0127 81 O23 2py 0.6768 -1.1221 -0.2442 0.0420 -1.2895 -0.1556 0.0588 -0.8529 -0.5490 -0.5887 82 O23 2pz 0.0700 0.0520 0.0265 0.0092 -0.1429 0.0895 -0.1458 0.0396 0.0763 0.0029 83 O23 2pz 0.1657 0.0758 0.0884 0.0524 -0.3843 0.1744 -0.2152 0.1832 0.2275 -0.1225 84 O23 2pz -1.9120 1.0859 -0.6302 -1.5612 2.2256 0.2316 0.4990 -3.4872 0.4200 0.5369 85 O23 3d2- -0.0029 -0.0012 -0.0146 -0.0080 -0.0047 -0.0088 0.0102 0.0027 -0.0134 0.0042 86 O23 3d1- 0.0100 -0.0032 0.0060 0.0038 -0.0062 -0.0130 0.0119 0.0055 -0.0061 -0.0052 87 O23 3d0 0.0071 0.0008 0.0106 0.0031 0.0116 -0.0064 0.0020 -0.0138 0.0056 0.0137 88 O23 3d1+ 0.0066 0.0006 -0.0017 0.0083 0.0039 0.0104 0.0073 0.0116 0.0036 -0.0058 89 O23 3d2+ 0.0028 -0.0113 0.0027 0.0052 0.0025 -0.0062 -0.0048 0.0084 0.0013 0.0226 90 N12 1s 0.0003 0.0031 -0.0148 -0.0302 0.0002 -0.0202 -0.0680 -0.0191 0.0034 -0.0349 91 N12 2px 0.0088 0.2120 -0.1535 0.1648 -0.0284 -0.0810 0.0470 -0.0640 0.0692 -0.0231 92 N12 2px -0.0572 0.6929 -0.6884 0.6661 -0.0991 -0.4631 0.5201 -0.3688 0.3943 0.0252 93 N12 2py 0.1307 -0.0923 -0.0267 0.0303 0.0229 0.0103 0.1101 0.0319 -0.0359 -0.0585 94 N12 2py 0.3936 -0.1858 -0.1458 0.0437 0.1686 0.1749 1.1282 0.5214 -0.0328 0.0530 95 N12 2pz -0.1109 0.0144 0.1177 -0.0601 -0.0660 0.0866 0.0195 -0.0818 -0.0847 0.0342 96 N12 2pz -0.3600 0.0384 0.3004 -0.3768 -0.1447 0.6637 0.4776 -0.8148 -0.4053 1.1769 97 N3 1s -0.0068 0.0145 -0.0117 -0.0103 0.0033 0.0157 -0.0275 0.0359 0.0041 0.0347 98 N3 2px 0.1068 0.0381 -0.1677 0.0263 -0.0036 -0.0318 -0.0805 -0.0266 0.0209 0.0139 99 N3 2px 0.2787 0.1725 -0.6113 0.1742 -0.0487 -0.0941 -0.6868 0.0593 0.2906 0.5950 100 N3 2pz 0.0417 -0.0427 -0.0619 0.0402 -0.0072 -0.0036 0.0235 -0.0620 0.0442 0.0675 101 N3 2pz 0.0855 -0.1201 -0.2450 0.0728 -0.0519 -0.1100 0.2374 -0.6240 -0.0322 0.1697 102 N45 1s 0.0190 0.0147 0.0177 0.0505 -0.0345 0.0301 -0.0195 0.0115 -0.0527 0.0217 103 N45 2px 0.1008 0.0273 0.0350 -0.1117 -0.0431 -0.1134 0.0178 0.0460 0.0267 0.0252 104 N45 2px 0.5428 0.0558 0.3653 -0.6000 -0.4541 -1.3102 0.1512 0.2277 0.3419 0.2590 105 N45 2py -0.1079 -0.0432 -0.1199 -0.0411 0.0513 -0.0419 0.0131 0.0917 -0.0020 -0.0221 106 N45 2py -0.6599 -0.2970 -0.6115 -0.1426 0.5303 0.0254 0.1364 0.8528 0.4306 -0.6953 107 N45 2pz 0.0369 0.0329 -0.0321 -0.0689 0.0532 0.0311 0.0520 0.0266 0.0728 -0.0431 108 N45 2pz -0.3083 0.3167 -0.7591 -0.7867 -0.3392 0.1880 0.1551 0.3455 0.1092 -0.1192 109 N6 1s -0.0026 -0.0320 0.0081 0.0029 -0.0234 0.0024 -0.0032 -0.0286 0.0467 -0.0106 110 N6 2px 0.0366 -0.0387 0.0172 0.0348 0.0041 0.0453 -0.0118 -0.0105 -0.0484 -0.0187 111 N6 2px 0.2155 -0.3542 -0.0121 0.1062 0.0963 0.6723 -0.0751 -0.4804 0.1793 -0.0695 112 N6 2pz -0.0702 0.0183 -0.0195 -0.0591 -0.0110 -0.0735 0.0200 0.0124 -0.0931 -0.0071 113 N6 2pz -0.3583 -0.1636 -0.3443 -0.6030 -0.4309 -0.5516 0.0971 0.0065 -0.0511 0.1293 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2477 0.2657 0.2803 0.3207 0.4011 0.4469 0.6373 0.6696 0.7275 0.7871 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0146 0.0025 -0.0025 -0.0019 -0.0050 0.0966 -0.0360 -0.0043 0.0547 -0.0043 2 FE1 1s 0.0431 0.0078 -0.0122 -0.0052 -0.0060 0.1396 -0.0950 -0.0121 0.1677 -0.0130 3 FE1 1s -0.0154 -0.0032 0.0208 0.0006 -0.0370 0.6008 -0.0469 -0.0016 -0.0369 0.0022 4 FE1 1s 1.7075 -0.1332 0.5432 -0.2530 0.3229 -4.9626 0.1755 0.0000 0.4696 0.0011 5 FE1 1s 0.5965 -0.0046 4.4791 -1.8498 0.4943 -2.0135 -0.9465 -0.2143 0.2344 -0.2166 6 FE1 1s -0.3907 0.0008 0.0306 -0.0650 0.0631 -0.2297 0.3164 -0.0059 0.2644 -0.0368 7 FE1 2px 0.0010 -0.0030 0.0052 0.0016 -0.0140 -0.0003 -0.0009 0.0017 0.0038 0.0030 8 FE1 2px 0.0072 -0.0219 0.0380 0.0120 -0.1019 -0.0023 -0.0064 0.0127 0.0281 0.0222 9 FE1 2px 0.0133 -0.0561 0.0291 0.0078 -0.1694 -0.0074 0.0038 -0.0099 -0.0095 -0.0252 10 FE1 2px -0.3321 1.8591 -0.3236 -0.2542 2.7598 0.1287 -0.0593 0.4047 0.0030 0.2508 11 FE1 2px -0.0355 -1.0532 -0.5403 0.4429 0.7332 0.0066 0.0783 -0.2440 -0.1605 -0.2325 12 FE1 2pz -0.0082 0.0021 -0.0055 0.0013 0.0000 -0.0121 0.0023 -0.0003 0.0226 -0.0002 13 FE1 2pz -0.0601 0.0151 -0.0397 0.0094 -0.0001 -0.0881 0.0172 -0.0019 0.1680 -0.0018 14 FE1 2pz -0.0596 0.0189 -0.0705 0.0195 0.0058 -0.1385 0.0416 0.0066 -0.1088 0.0056 15 FE1 2pz 1.1748 -0.3431 1.6260 -0.4442 -0.1218 3.4677 -1.2878 -0.1535 0.0806 -0.1071 16 FE1 2pz 0.2888 -0.0768 -0.2209 0.2574 -0.1449 0.6280 -0.2112 0.0533 -0.7482 0.0929 17 FE1 3d0 -0.0294 -0.0217 0.0989 -0.0283 0.0095 0.0548 0.0270 0.0040 -0.1504 0.0002 18 FE1 3d0 -0.1306 -0.0342 0.0862 -0.0095 -0.0030 -0.0069 -0.0570 -0.0039 0.1531 0.0038 19 FE1 3d0 0.8407 1.0415 -3.7546 0.8660 -0.1871 -0.8664 1.0398 0.1950 -0.2513 0.1870 20 FE1 3d1+ 0.0028 -0.1050 -0.0233 -0.0481 -0.0304 -0.0058 0.0022 -0.0007 -0.0157 -0.1180 21 FE1 3d1+ -0.0061 -0.0716 -0.0494 -0.0901 -0.0342 0.0012 -0.0188 0.0294 0.0873 0.2871 22 FE1 3d1+ 0.0775 0.1547 0.7291 2.5968 -2.0544 -0.0490 0.0869 -0.2583 -0.0691 -0.2179 23 FE1 3d2+ -0.0088 0.0524 -0.0329 -0.0771 0.0214 -0.0041 -0.0016 0.0263 -0.0030 -0.0187 24 FE1 3d2+ -0.0055 0.0612 -0.0285 -0.1378 0.0294 0.0030 0.0116 -0.0611 -0.0443 -0.0360 25 FE1 3d2+ 0.1858 -0.2726 0.8850 3.3000 1.6375 0.1443 0.0059 -0.2039 0.1429 -0.1865 26 FE1 4f0 -0.0006 0.0007 -0.0006 -0.0002 -0.0006 0.0068 -0.0004 0.0001 -0.0027 0.0001 27 FE1 4f1+ -0.0002 -0.0008 0.0001 0.0019 -0.0014 -0.0001 0.0002 0.0020 -0.0003 -0.0023 28 FE1 4f2+ -0.0001 0.0020 0.0001 0.0011 0.0071 0.0005 -0.0001 -0.0002 0.0001 -0.0014 29 FE1 4f3+ 0.0020 -0.0001 -0.0003 -0.0010 -0.0006 0.0075 -0.0014 -0.0001 0.0020 -0.0002 30 FE2 1s -0.0617 -0.0026 -0.0189 0.0119 -0.0014 -0.0092 -0.0187 0.0012 -0.0067 0.0015 31 FE2 1s -0.1351 -0.0107 -0.0275 0.0262 -0.0039 -0.0154 -0.1112 -0.0003 -0.0385 0.0031 32 FE2 1s -0.1866 0.0159 -0.1301 0.0400 -0.0009 -0.0575 0.2449 0.0186 0.0773 0.0075 33 FE2 1s 1.2187 -0.7151 3.1917 -0.8982 0.1640 0.2603 -2.0621 -0.2561 -0.0392 -0.1723 34 FE2 1s -0.5114 0.3698 -5.5416 2.1817 -0.6228 2.5394 1.3861 0.2798 -0.3163 0.2793 35 FE2 1s 0.0132 -0.0281 -0.1506 0.1163 -0.0668 0.4744 -0.1150 0.0249 -0.3293 0.0385 36 FE2 2px -0.0018 0.0074 -0.0001 0.0004 0.0095 0.0006 0.0008 -0.0154 -0.0001 -0.0020 37 FE2 2px -0.0134 0.0553 -0.0005 0.0027 0.0712 0.0048 0.0064 -0.1172 -0.0010 -0.0150 38 FE2 2px -0.0038 0.0068 -0.0047 0.0029 0.0348 0.0011 -0.0055 0.0887 0.0014 0.0127 39 FE2 2px 0.1458 -0.0539 0.3045 -0.0231 -1.5594 -0.0760 0.0529 -0.5835 -0.0433 -0.1720 40 FE2 2px 0.0667 -0.5000 -0.1342 -0.1152 -0.4621 -0.0258 -0.0361 0.4495 0.0527 0.3606 41 FE2 2pz -0.0061 -0.0024 0.0166 -0.0065 0.0013 0.0055 0.0226 0.0010 -0.0013 -0.0001 42 FE2 2pz -0.0457 -0.0176 0.1236 -0.0486 0.0099 0.0413 0.1713 0.0077 -0.0098 -0.0004 43 FE2 2pz -0.0953 -0.0055 0.0107 0.0001 0.0016 -0.0604 -0.0854 -0.0043 0.0229 0.0002 44 FE2 2pz 1.5893 -0.2387 0.3403 0.0657 -0.0938 1.6503 -0.3498 -0.0504 0.1501 -0.0424 45 FE2 2pz -0.2799 0.0867 -1.6120 0.6417 -0.1981 0.9691 -0.3117 0.0399 -0.4664 0.0706 46 FE2 3d0 0.0551 -0.0051 -0.0268 0.0105 -0.0067 0.1614 -0.0693 0.0070 -0.2678 0.0106 47 FE2 3d0 -0.0928 -0.0162 0.0475 -0.0157 0.0053 -0.1148 0.1267 -0.0141 0.5985 -0.0249 48 FE2 3d0 1.6906 -0.0902 1.9240 -0.5720 0.0294 0.6546 -1.0306 -0.1447 -0.9149 -0.0809 49 FE2 3d1+ 0.0004 0.0315 0.0193 -0.0321 -0.0266 -0.0004 0.0105 -0.2325 -0.0093 0.2702 50 FE2 3d1+ 0.0049 0.0061 0.0200 -0.0031 0.0491 0.0002 -0.0413 0.7292 0.0162 -0.6111 51 FE2 3d1+ 0.0121 -0.4554 -0.1061 1.2814 -1.5122 -0.0496 0.1163 -1.0744 0.0019 0.6432 52 FE2 3d2+ -0.0172 0.0329 -0.0360 0.0316 -0.0231 -0.0007 0.0178 -0.0705 0.0120 -0.4200 53 FE2 3d2+ 0.0093 0.0082 0.0405 -0.0025 0.0188 0.0010 -0.0454 0.2912 -0.0265 0.9900 54 FE2 3d2+ 0.1976 -0.6047 0.1055 -1.3143 0.3252 -0.0090 -0.0004 -0.2645 0.0072 -1.0080 55 FE2 4f0 -0.0021 0.0002 -0.0028 0.0010 0.0000 -0.0055 0.0032 0.0001 0.0021 0.0003 56 FE2 4f1+ -0.0001 -0.0003 -0.0011 -0.0007 0.0027 0.0001 -0.0001 0.0025 -0.0001 0.0001 57 FE2 4f2+ 0.0000 0.0002 0.0006 0.0012 0.0007 0.0000 -0.0001 0.0027 0.0002 0.0007 58 FE2 4f3+ -0.0004 -0.0002 0.0007 0.0002 -0.0001 0.0001 -0.0011 -0.0002 0.0003 0.0001 59 H1 1s -0.0657 -0.1038 -0.0827 -0.0008 -0.0436 -0.0235 0.0242 0.0858 0.0964 -0.0327 60 H1 1s -1.0934 -1.8143 -1.0628 0.0485 -0.3873 1.0880 0.1366 -0.0311 -0.0922 0.1811 61 H23 1s -0.1279 0.1344 -0.0166 0.0286 0.0320 -0.0270 0.0494 -0.0838 0.2281 0.0390 62 H23 1s -2.2788 2.0181 -0.1983 0.2830 0.1469 2.2647 0.2647 0.1097 -0.2546 -0.1369 63 O1 1s -0.0398 -0.0416 -0.0329 0.0033 0.0569 -0.0441 0.0212 0.0082 -0.0534 -0.0114 64 O1 1s 0.4520 0.4545 0.2364 -0.2210 -1.1890 0.1699 -0.0496 0.2463 0.0072 -0.0163 65 O1 2px 0.0990 0.1757 0.0228 -0.0154 0.0218 -0.2109 -0.0109 0.0610 -0.0018 -0.0472 66 O1 2px 0.3248 0.6168 0.0035 -0.0803 0.4013 -0.6284 0.0656 -0.0284 -0.1002 -0.0687 67 O1 2px 1.3641 2.4755 1.2028 -0.7433 -0.5497 -1.0622 -0.2663 0.1641 -0.0585 0.0311 68 O1 2pz 0.0756 -0.0723 -0.0477 -0.0256 -0.1143 0.0485 -0.0680 0.0388 0.1041 0.0093 69 O1 2pz 0.1928 -0.2048 -0.1797 -0.0685 -0.4388 0.1259 -0.0489 -0.0489 -0.0292 0.0018 70 O1 2pz -0.5172 0.0425 -1.8825 -1.1602 -0.1695 -0.0213 0.8606 0.2798 0.3537 0.0050 71 O1 3d0 0.0103 0.0001 0.0084 0.0104 0.0049 0.0153 -0.0060 0.0044 -0.0252 0.0086 72 O1 3d1+ 0.0046 -0.0002 -0.0005 0.0043 0.0028 0.0019 -0.0104 0.0291 0.0162 -0.0139 73 O1 3d2+ 0.0017 -0.0065 -0.0085 0.0038 -0.0190 -0.0077 0.0029 0.0255 0.0288 -0.0096 74 O23 1s -0.0893 0.0342 0.0043 0.0214 -0.0516 -0.0961 0.0427 0.0053 -0.0919 0.0228 75 O23 1s 0.9139 -0.4147 -0.2696 0.1985 1.1270 0.5011 -0.0737 -0.2421 0.0519 0.0408 76 O23 2px -0.0992 0.0460 0.1006 0.1391 -0.0226 0.2154 -0.0019 0.0131 0.0374 0.2037 77 O23 2px -0.3325 0.1196 0.3137 0.4922 0.0144 0.6616 -0.0566 0.0594 0.0292 -0.2746 78 O23 2px -1.2440 1.6292 1.0370 0.5255 0.1862 1.1068 0.1997 -0.0750 0.1550 -0.6574 79 O23 2py -0.1900 0.1691 -0.0020 -0.1254 0.0095 0.3636 0.0229 0.0670 -0.0512 -0.1794 80 O23 2py -0.6696 0.5336 0.0718 -0.4443 0.3348 1.1393 -0.1048 -0.0829 0.0746 0.0767 81 O23 2py -2.7648 1.9590 -0.7278 -0.6218 -0.9737 1.7717 0.3826 0.3363 0.0502 0.4345 82 O23 2pz 0.1420 0.1107 -0.0398 0.0259 0.1056 0.1165 -0.1315 -0.0582 0.1723 -0.0307 83 O23 2pz 0.3559 0.3530 -0.1698 0.1267 0.3881 0.3175 -0.1143 0.0483 -0.0880 0.0168 84 O23 2pz -1.7072 0.5740 -4.1957 3.1337 -0.1847 0.0831 1.9009 0.0570 0.6905 0.2352 85 O23 3d2- 0.0013 0.0101 -0.0187 -0.0014 0.0291 -0.0091 0.0082 -0.0187 0.0492 -0.0158 86 O23 3d1- -0.0039 -0.0064 0.0124 0.0058 0.0020 -0.0028 0.0114 0.0377 -0.0211 -0.0188 87 O23 3d0 0.0150 -0.0043 -0.0036 -0.0114 -0.0057 0.0281 -0.0101 -0.0035 -0.0493 -0.0078 88 O23 3d1+ -0.0010 0.0058 0.0090 -0.0137 0.0058 -0.0015 0.0072 -0.0007 -0.0231 0.0094 89 O23 3d2+ -0.0040 -0.0080 -0.0076 -0.0053 0.0176 0.0062 -0.0031 0.0195 -0.0334 -0.0477 90 N12 1s 0.0001 -0.0376 0.0026 0.0007 0.0467 -0.0171 -0.0260 0.0058 0.0879 0.0190 91 N12 2px -0.0022 -0.0400 -0.0874 -0.0464 0.0269 -0.0407 0.1054 0.0136 -0.3328 0.0153 92 N12 2px 0.2119 0.0346 -0.9544 -1.4071 -0.5911 0.0703 -0.1041 0.1723 0.4189 0.2728 93 N12 2py 0.0307 0.0102 -0.0479 0.0961 0.0284 -0.0786 0.2074 -0.0277 -0.6671 -0.1027 94 N12 2py 0.6629 0.7091 -0.3034 1.4588 0.3611 0.2288 -0.1169 0.0655 0.6520 0.1830 95 N12 2pz -0.0584 -0.0488 0.0816 -0.0567 0.0668 -0.0472 0.1034 -0.0626 -0.3962 -0.0897 96 N12 2pz -0.7179 -0.0684 1.2618 -1.0778 0.5113 0.0028 -0.3875 0.0229 0.8777 0.0945 97 N3 1s -0.0032 0.0411 0.0010 -0.0052 -0.0441 -0.0134 -0.0046 -0.0135 0.0152 -0.0262 98 N3 2px -0.0139 -0.0377 0.0573 0.0144 0.0130 0.0325 -0.0698 -0.0424 0.1813 -0.0815 99 N3 2px -0.4559 0.1812 0.5073 0.3801 0.1448 -0.0514 -0.0323 0.1179 -0.0179 0.2390 100 N3 2pz -0.0491 -0.0113 0.0289 0.0549 -0.0712 -0.0397 0.0532 0.1168 -0.1820 0.1692 101 N3 2pz -0.2315 -0.6736 0.7975 0.5710 -0.2973 0.0181 -0.1613 -0.2220 0.4036 -0.3258 102 N45 1s 0.0160 -0.0217 -0.0088 0.0115 -0.0173 -0.0111 -0.0891 -0.0921 -0.0147 -0.0113 103 N45 2px 0.0742 -0.0125 0.0915 -0.0057 -0.0525 0.0680 0.3729 0.0127 0.0445 0.1146 104 N45 2px -0.0475 0.2369 0.3802 0.4899 -0.3461 -0.1653 -0.5293 -0.7171 -0.2147 0.1959 105 N45 2py 0.1366 -0.0250 0.1593 -0.1214 0.0410 0.1260 0.6278 0.4896 0.0916 -0.0348 106 N45 2py 0.1183 -0.0124 0.8355 -0.9291 0.2098 -0.2768 -0.9915 -0.6400 -0.3875 -0.4247 107 N45 2pz -0.0556 0.0412 -0.0193 -0.0067 -0.0128 -0.0612 -0.3652 -0.3228 -0.1149 -0.0988 108 N45 2pz 0.6798 -0.0492 0.5905 -0.5216 0.3241 0.2389 0.6317 0.6595 -0.0310 -0.0050 109 N6 1s 0.0057 0.0202 0.0048 -0.0063 0.0168 -0.0045 -0.0533 0.0818 -0.0070 0.0068 110 N6 2px -0.0661 -0.0145 -0.0654 0.0043 -0.0074 -0.0750 -0.4154 0.3685 -0.0494 0.0075 111 N6 2px -0.0248 0.1461 -0.3488 -0.1275 -0.0506 0.1513 0.6302 -0.7426 0.1954 -0.1940 112 N6 2pz -0.0189 -0.0234 -0.0157 0.0372 -0.0013 -0.0293 -0.2056 0.2794 -0.0499 0.0867 113 N6 2pz 0.3195 0.0516 0.2937 0.2652 -0.3136 0.1092 0.4056 -0.6331 -0.0258 0.0019 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8398 0.8823 0.9353 1.0636 1.1575 1.1734 1.1881 1.2000 1.2248 1.2647 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0252 -0.0067 0.0020 0.0016 0.0284 0.0255 -0.0021 -0.0077 0.0029 -0.0386 2 FE1 1s -0.0090 -0.0415 0.0089 0.0059 0.0931 0.0866 -0.0095 -0.0076 0.0087 -0.0931 3 FE1 1s 0.3887 0.1013 -0.0133 -0.0051 -0.0226 -0.0336 0.0108 -0.0647 0.0022 -0.0805 4 FE1 1s -2.1445 -0.5423 0.0697 0.0359 -0.9161 -0.6898 0.0826 0.3038 -0.1483 -0.1453 5 FE1 1s 0.4230 0.2799 -0.0535 0.0818 -2.2230 -2.0858 0.4178 -1.0021 -0.2473 1.0866 6 FE1 1s -0.1497 -0.1642 0.0213 -0.0229 0.2422 0.1210 0.0495 -0.2103 0.0152 0.1426 7 FE1 2px -0.0053 0.0204 -0.0010 -0.0011 -0.0059 0.0079 -0.0001 -0.0034 0.0059 -0.0005 8 FE1 2px -0.0399 0.1528 -0.0075 -0.0082 -0.0450 0.0604 -0.0008 -0.0257 0.0448 -0.0042 9 FE1 2px 0.0159 -0.0776 0.0052 0.0047 0.0293 -0.0356 0.0022 0.0170 -0.0398 0.0056 10 FE1 2px 0.0543 -0.0181 0.2275 -0.0779 -0.6868 0.6207 -0.8934 -0.2441 0.7177 -0.0407 11 FE1 2px 0.2003 -0.7282 0.0652 -0.2752 0.0321 -0.0580 0.3563 0.1056 -0.1046 -0.0219 12 FE1 2pz -0.0107 -0.0054 0.0010 0.0008 -0.0016 0.0016 -0.0010 0.0047 0.0006 0.0071 13 FE1 2pz -0.0798 -0.0404 0.0078 0.0062 -0.0117 0.0119 -0.0076 0.0356 0.0044 0.0541 14 FE1 2pz -0.0815 0.0034 -0.0029 -0.0038 0.0000 -0.0114 0.0009 0.0078 -0.0037 0.0535 15 FE1 2pz 1.9043 0.3277 -0.0481 -0.0229 0.4998 0.3015 0.0546 -0.6841 0.0721 -0.7190 16 FE1 2pz 0.8148 0.4457 -0.0569 0.0122 -0.0601 0.0363 -0.0897 0.1026 0.0415 -0.1897 17 FE1 3d0 -0.3490 -0.0650 0.0040 -0.0049 0.2576 0.2145 -0.0127 -0.1655 0.0384 -0.3386 18 FE1 3d0 0.5360 0.1170 -0.0090 0.0097 -0.6428 -0.5407 0.0394 0.3595 -0.0938 0.8031 19 FE1 3d0 -1.4744 0.0214 0.0030 0.0296 0.7746 0.8799 -0.2777 0.2587 0.1939 0.1050 20 FE1 3d1+ 0.0262 -0.0484 0.1245 0.3546 -0.1403 0.1438 -0.0748 -0.0295 0.1440 0.0106 21 FE1 3d1+ -0.1112 0.3086 -0.2750 -0.6950 0.4574 -0.4566 0.2630 0.1069 -0.4478 -0.0099 22 FE1 3d1+ 0.1633 -0.9811 0.4118 0.8376 -0.0226 0.1997 0.6315 0.1564 -0.0676 0.1679 23 FE1 3d2+ -0.0062 0.0362 0.0971 0.4311 0.1315 -0.0855 0.1837 0.0435 -0.0622 0.0174 24 FE1 3d2+ 0.0653 -0.2308 -0.1437 -0.9737 -0.4082 0.2895 -0.4878 -0.1299 0.2379 -0.0537 25 FE1 3d2+ -0.0889 0.1581 0.2306 1.3445 -0.0374 0.2233 0.3459 0.0903 0.1983 0.1701 26 FE1 4f0 -0.0043 -0.0009 0.0002 0.0002 -0.0077 -0.0063 0.0008 0.0023 -0.0009 0.0065 27 FE1 4f1+ 0.0002 0.0003 0.0038 -0.0004 0.0002 0.0004 -0.0001 0.0001 -0.0003 -0.0002 28 FE1 4f2+ 0.0002 0.0005 0.0011 0.0001 -0.0033 0.0028 -0.0007 -0.0008 0.0031 -0.0006 29 FE1 4f3+ 0.0042 0.0005 0.0000 -0.0001 -0.0024 -0.0027 0.0010 -0.0022 -0.0004 -0.0041 30 FE2 1s -0.0159 -0.0040 0.0014 0.0007 -0.0073 -0.0006 -0.0051 0.0427 -0.0015 0.0431 31 FE2 1s -0.0417 -0.0104 0.0039 0.0020 -0.0172 0.0027 -0.0166 0.1361 -0.0046 0.1212 32 FE2 1s -0.0410 -0.0104 0.0025 0.0015 -0.0200 -0.0157 0.0025 -0.0107 0.0011 0.0657 33 FE2 1s 1.2907 0.0730 -0.0274 -0.0242 -0.5792 -0.6767 0.2540 -0.6447 -0.1436 -1.1171 34 FE2 1s -0.3366 -0.0956 0.0372 -0.0436 1.9655 1.8861 -0.3494 0.5043 0.3062 -1.0987 35 FE2 1s 0.1463 0.1349 -0.0174 0.0092 -0.0408 0.0493 -0.0961 0.4155 -0.0134 -0.0862 36 FE2 2px -0.0004 0.0057 0.0111 0.0005 -0.0060 0.0068 -0.0016 -0.0018 0.0001 -0.0010 37 FE2 2px -0.0031 0.0432 0.0851 0.0040 -0.0468 0.0523 -0.0122 -0.0140 0.0009 -0.0078 38 FE2 2px 0.0030 -0.0292 -0.0516 0.0068 0.0363 -0.0393 0.0121 0.0118 -0.0008 0.0060 39 FE2 2px -0.0038 -0.0880 -0.0895 -0.0826 0.0053 -0.0029 -0.0633 -0.0157 -0.1439 0.0504 40 FE2 2px -0.0200 -0.0014 -0.3707 -0.0461 0.2135 -0.3002 0.0480 0.0625 0.3400 -0.0477 41 FE2 2pz -0.0069 -0.0005 -0.0001 0.0001 -0.0058 -0.0057 0.0009 -0.0023 -0.0008 0.0054 42 FE2 2pz -0.0527 -0.0040 -0.0007 0.0009 -0.0449 -0.0439 0.0072 -0.0182 -0.0064 0.0420 43 FE2 2pz 0.0395 0.0019 0.0013 0.0003 -0.0088 0.0021 -0.0062 0.0572 -0.0014 0.0475 44 FE2 2pz 0.9765 0.0639 -0.0077 -0.0267 0.4762 0.2686 0.1180 -0.8215 0.0728 -1.2595 45 FE2 2pz -0.1774 -0.0196 0.0009 -0.0117 0.4759 0.5439 -0.2044 0.8162 0.0107 -0.5825 46 FE2 3d0 -0.3567 -0.0410 0.0037 0.0066 -0.1666 -0.1316 0.0142 0.0488 -0.0160 0.2125 47 FE2 3d0 0.8712 0.0953 -0.0077 -0.0189 0.4716 0.3678 -0.0280 -0.2038 0.0506 -0.6758 48 FE2 3d0 -0.1493 0.1103 -0.0442 0.0101 -0.2351 -0.3413 0.1801 -0.9485 0.0158 0.2501 49 FE2 3d1+ 0.0209 -0.1166 -0.3348 0.1545 -0.0354 0.0506 0.0225 -0.0010 0.0182 0.0061 50 FE2 3d1+ -0.0331 0.2112 0.7127 -0.3690 0.0833 -0.1347 -0.0779 0.0000 -0.0145 -0.0187 51 FE2 3d1+ 0.0454 -0.4678 -0.2288 0.2674 -0.1388 0.3483 0.5455 0.0914 -0.1944 0.1109 52 FE2 3d2+ -0.0366 0.1126 -0.3020 0.0318 0.0350 -0.0531 -0.0517 -0.0091 0.0161 -0.0045 53 FE2 3d2+ 0.0972 -0.3358 0.6768 -0.0757 -0.0888 0.1308 0.1301 0.0256 -0.0129 0.0110 54 FE2 3d2+ -0.1560 0.8635 -0.5629 -0.0502 0.3046 -0.5391 -0.5991 -0.0925 0.0810 -0.1025 55 FE2 4f0 0.0002 0.0003 0.0004 0.0000 -0.0072 -0.0057 0.0007 0.0033 -0.0012 0.0137 56 FE2 4f1+ 0.0003 -0.0005 0.0016 0.0021 -0.0005 0.0009 0.0032 0.0006 0.0027 -0.0002 57 FE2 4f2+ -0.0002 -0.0002 0.0009 -0.0001 0.0026 -0.0032 0.0002 0.0004 0.0029 0.0001 58 FE2 4f3+ 0.0006 -0.0001 0.0001 0.0001 -0.0008 0.0004 -0.0003 0.0035 -0.0007 -0.0020 59 H1 1s -0.0277 -0.1806 0.0975 0.0530 -0.6470 -0.0848 -0.4914 -0.2905 0.0491 -0.3400 60 H1 1s 0.1764 0.1283 -0.3213 -0.2885 1.7256 -0.1433 1.3259 0.7160 -0.4789 0.7358 61 H23 1s -0.1478 0.0837 -0.0694 0.0000 -0.5437 -0.9163 0.7615 -0.2880 -0.1585 -0.8388 62 H23 1s 0.4399 0.1384 0.2789 0.2076 0.8031 2.3732 -1.9161 0.4128 0.7914 1.7924 63 O1 1s 0.0184 -0.0169 0.0986 -0.0424 -0.0235 0.0541 -0.0673 -0.0017 0.0574 -0.0721 64 O1 1s 0.3037 -0.0442 0.1458 -0.0294 0.0290 -0.2102 0.0637 -0.0355 -0.1948 -0.1812 65 O1 2px 0.0211 0.0004 0.1323 -0.0036 0.2740 -0.0649 0.1839 0.1603 -0.0801 0.2199 66 O1 2px -0.2487 -0.1556 0.0573 -0.0454 -0.6229 0.4520 -0.5243 -0.2709 0.4414 -0.2874 67 O1 2px -0.3033 0.1592 0.4532 0.0551 -1.0791 0.1838 -0.9326 -0.6161 0.1469 -0.3289 68 O1 2pz -0.0434 0.0801 0.2099 -0.0083 -0.0109 0.0713 0.0143 0.0729 0.0681 -0.0354 69 O1 2pz 0.2007 0.0974 -0.0994 0.0798 0.1939 -0.2800 0.1903 -0.0096 -0.2454 0.0608 70 O1 2pz -0.7703 0.5145 -0.4520 -0.5451 0.7291 0.3917 -0.6907 0.1172 0.0322 -0.1946 71 O1 3d0 0.0041 0.0023 0.0139 -0.0606 0.0743 0.0154 0.0327 0.0030 -0.0074 -0.0280 72 O1 3d1+ 0.0242 0.0193 0.0568 0.0034 0.0039 0.0040 0.0053 -0.0060 -0.0041 0.0059 73 O1 3d2+ 0.0140 -0.0217 0.0302 0.0093 -0.0835 -0.0320 -0.0639 -0.0331 -0.0049 -0.0372 74 O23 1s 0.0091 0.0556 -0.1047 0.0362 0.0829 -0.0037 0.0492 0.0305 -0.0551 -0.1485 75 O23 1s 0.5686 0.2914 -0.1699 0.0390 -0.3682 -0.0731 -0.0047 -0.1746 0.1777 -0.4495 76 O23 2px -0.0663 0.1740 -0.0092 -0.0876 -0.0116 -0.1931 0.0533 -0.0831 0.0295 -0.2365 77 O23 2px 0.3642 -0.2184 0.0518 -0.0842 -0.1716 0.2632 -0.1861 0.0417 0.0683 0.2822 78 O23 2px 0.0212 1.2843 0.3505 1.0106 0.2057 0.8169 -0.8733 0.1400 0.3095 0.4941 79 O23 2py 0.0086 -0.1287 0.1675 0.0601 -0.0623 -0.3300 0.2989 -0.0872 -0.1635 -0.3982 80 O23 2py 0.5404 0.1531 0.0167 -0.0093 -0.3840 0.6273 -0.5928 -0.0500 0.5335 0.4469 81 O23 2py 0.5798 -0.4447 0.3201 -0.5847 0.3551 1.2571 -0.9950 0.4388 0.1405 0.7490 82 O23 2pz -0.0204 -0.1613 -0.1910 0.0200 0.0373 0.0048 -0.0591 0.1689 -0.0883 -0.0374 83 O23 2pz 0.4516 0.1464 0.0586 -0.0915 -0.2898 0.1340 -0.1503 -0.2383 0.2644 0.0488 84 O23 2pz -1.1572 -1.2607 0.5913 0.4962 1.2154 1.4741 0.3616 0.7147 0.2211 -0.0644 85 O23 3d2- 0.0182 0.0057 -0.0053 0.0608 -0.0884 -0.1065 0.0988 -0.0302 0.0015 -0.0861 86 O23 3d1- -0.0543 0.0410 0.0405 -0.0234 -0.0237 0.0153 -0.0117 0.0001 -0.0002 -0.0065 87 O23 3d0 0.0063 0.0093 -0.0171 0.0534 0.0838 0.1131 -0.0532 -0.0196 0.0262 -0.0373 88 O23 3d1+ -0.0141 -0.0436 0.0434 0.0507 0.0181 -0.0254 0.0194 0.0136 -0.0077 0.0029 89 O23 3d2+ -0.0046 -0.0180 0.0433 0.1102 0.0543 0.0660 -0.0370 0.0228 0.0282 0.0547 90 N12 1s -0.0722 0.0536 -0.0081 0.0115 0.0028 0.0007 -0.0049 0.0048 -0.0010 0.0166 91 N12 2px 0.1856 -0.0100 0.0010 -0.1567 0.1210 -0.1036 -0.0814 -0.0484 0.0892 -0.0600 92 N12 2px -0.3880 0.3886 -0.0792 -0.2145 0.3222 -0.0299 0.0890 0.0575 -0.2107 0.0111 93 N12 2py 0.4138 -0.2641 0.0356 0.0457 0.0206 0.0629 0.1743 -0.1039 -0.1046 -0.2593 94 N12 2py -0.5568 0.1985 0.0305 0.3173 0.2216 0.3551 -0.1294 0.0712 0.1556 0.2459 95 N12 2pz 0.2946 -0.1718 -0.0085 -0.0952 -0.0825 -0.2085 0.0083 0.1288 -0.0281 0.1300 96 N12 2pz -0.4415 0.2271 -0.0635 -0.0471 -0.0006 -0.0396 -0.1039 -0.1262 -0.0122 -0.1621 97 N3 1s -0.0040 -0.0948 0.0133 -0.0125 0.0015 -0.0010 0.0075 0.0055 -0.0016 0.0081 98 N3 2px -0.0344 -0.3206 0.0630 0.0493 -0.1559 0.0598 -0.0143 0.0414 0.0271 -0.0027 99 N3 2px 0.0471 0.3974 -0.0305 0.1120 -0.0034 -0.2117 0.1117 0.0036 -0.1074 0.0306 100 N3 2pz 0.0504 0.5744 -0.0478 0.1231 -0.2010 0.0992 -0.1267 -0.0509 0.0874 -0.0756 101 N3 2pz -0.0396 -1.0726 0.1685 -0.0142 0.1121 -0.1013 0.3332 0.0964 -0.1365 0.0713 102 N45 1s 0.0136 0.0261 0.0226 -0.0033 -0.0037 0.0035 -0.0008 -0.0014 -0.0156 -0.0186 103 N45 2px -0.0449 -0.0960 -0.0178 0.0629 0.3295 -0.6066 -0.3216 0.3616 0.9332 -0.1257 104 N45 2px 0.0304 -0.0935 0.1429 0.0188 -0.4616 0.5944 0.4647 -0.2772 -0.9398 0.2195 105 N45 2py -0.0836 -0.0724 -0.3449 -0.0333 -0.3395 0.4650 0.3865 0.5021 -0.1305 -0.0751 106 N45 2py -0.0246 0.4051 -0.0112 0.0003 0.1003 -0.6040 -0.5053 -0.4569 0.0256 0.1449 107 N45 2pz -0.0009 0.1414 0.1944 -0.1518 -0.2278 0.2404 0.2366 0.9197 0.2883 -0.4415 108 N45 2pz -0.1743 -0.0199 -0.0976 0.0063 0.2939 -0.2694 -0.2107 -1.1185 -0.0985 0.5479 109 N6 1s 0.0134 -0.0191 -0.0238 0.0032 0.0026 -0.0066 -0.0013 0.0024 0.0132 -0.0115 110 N6 2px 0.0778 -0.1060 -0.3069 -0.0158 -0.0369 0.0640 0.3132 -0.2004 0.4190 0.0616 111 N6 2px -0.0656 0.1960 0.0962 0.0119 0.0972 0.0786 -0.3296 0.1249 -0.4408 -0.1062 112 N6 2pz 0.0212 -0.0843 -0.2120 0.1744 0.1052 -0.1691 -0.4542 0.3370 -0.4101 -0.2358 113 N6 2pz -0.1046 -0.0094 0.0998 -0.0139 -0.0878 0.2416 0.4593 -0.4567 0.2626 0.3388 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2693 1.2978 1.3349 1.3553 1.4001 1.4266 1.4830 1.5296 1.7020 2.1298 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0008 -0.0023 -0.0023 0.0008 -0.0021 0.0073 -0.0004 -0.0021 -0.0198 -0.0011 2 FE1 1s -0.0101 -0.0071 0.0023 0.0272 -0.0111 0.0170 0.0004 -0.0052 -0.1665 -0.0041 3 FE1 1s 0.0323 -0.0027 -0.0464 -0.1277 0.0330 0.0694 -0.0098 -0.0098 0.5551 0.0019 4 FE1 1s -0.0510 0.1488 0.3059 0.8046 -0.2038 -0.9085 0.0953 0.1433 -4.2289 0.0109 5 FE1 1s 0.2187 0.2023 0.2808 0.2459 0.5079 1.5003 -0.1314 -0.0066 0.8516 0.0244 6 FE1 1s 0.0071 0.0607 0.1314 0.2612 0.0539 0.1013 0.0198 0.0191 -0.1187 0.0022 7 FE1 2px -0.0251 0.0194 0.0005 0.0006 0.0255 -0.0078 0.0189 -0.0266 0.0004 -0.0455 8 FE1 2px -0.1915 0.1483 0.0036 0.0046 0.1954 -0.0598 0.1448 -0.2053 0.0032 -0.3598 9 FE1 2px 0.1526 -0.1132 0.0045 -0.0043 -0.1139 0.0307 -0.1469 0.1122 -0.0036 0.4467 10 FE1 2px -0.9449 0.8596 0.0387 0.0261 0.4891 -0.1169 -0.3600 0.1913 0.0221 -1.0232 11 FE1 2px -0.3517 0.0737 -0.4909 0.0458 -0.0986 0.0533 0.3412 -0.1504 -0.0216 -0.2261 12 FE1 2pz -0.0035 -0.0037 -0.0027 -0.0046 -0.0018 0.0085 -0.0014 -0.0029 0.0188 -0.0002 13 FE1 2pz -0.0270 -0.0279 -0.0206 -0.0354 -0.0140 0.0650 -0.0110 -0.0226 0.1467 -0.0016 14 FE1 2pz 0.0093 0.0179 0.0230 0.0365 0.0205 -0.0154 0.0077 0.0185 -0.1990 0.0019 15 FE1 2pz 0.1562 -0.0168 -0.1701 -0.4462 0.1476 0.5762 -0.0615 -0.0857 2.9276 -0.0109 16 FE1 2pz -0.0161 -0.1464 -0.2847 -0.5435 -0.1845 -0.4803 -0.0253 -0.0229 0.2838 -0.0043 17 FE1 3d0 0.0192 -0.0285 -0.0786 -0.1461 -0.0044 0.0024 -0.0023 -0.0083 0.1123 -0.0005 18 FE1 3d0 -0.0343 0.0639 0.1723 0.2941 0.0505 0.1194 -0.0049 0.0109 -0.1938 0.0017 19 FE1 3d0 -0.2072 -0.3669 -0.5062 -0.9555 -0.0856 0.0747 -0.0394 -0.0485 -2.0490 -0.0005 20 FE1 3d1+ -0.1520 0.1231 -0.0811 0.0012 0.0357 0.0097 0.2208 0.2544 0.0066 -0.0215 21 FE1 3d1+ 0.6638 -0.5224 0.1833 0.0348 -0.2017 0.0139 -0.5977 -0.4115 -0.0144 0.1385 22 FE1 3d1+ 0.5467 0.1448 -0.5867 -0.0538 0.2112 -0.1252 0.3974 0.1891 -0.0078 0.1671 23 FE1 3d2+ 0.1796 0.0241 0.0328 -0.0212 -0.0019 -0.0259 -0.1260 -0.2414 -0.0055 0.0119 24 FE1 3d2+ -0.7329 0.1251 -0.1851 0.0746 0.1787 0.0150 0.2692 0.4739 0.0139 -0.0934 25 FE1 3d2+ 1.0347 0.1089 -0.8249 0.3125 0.2392 -0.1281 -0.8058 0.3126 0.0091 -0.3264 26 FE1 4f0 -0.0005 0.0007 0.0011 0.0025 -0.0008 0.0003 -0.0002 -0.0008 0.0114 0.0001 27 FE1 4f1+ 0.0029 -0.0001 -0.0008 0.0018 -0.0051 0.0016 -0.0117 0.0065 0.0001 -0.0006 28 FE1 4f2+ -0.0103 -0.0008 -0.0052 0.0021 0.0092 -0.0021 0.0079 0.0012 0.0004 -0.0098 29 FE1 4f3+ 0.0011 0.0004 0.0002 -0.0019 0.0026 0.0063 -0.0002 -0.0002 0.0107 0.0000 30 FE2 1s -0.0102 -0.0023 0.0081 0.0255 -0.0221 -0.0556 0.0029 -0.0005 0.0144 -0.0009 31 FE2 1s -0.0301 -0.0062 0.0250 0.0789 -0.0686 -0.1772 0.0101 -0.0014 0.0415 -0.0034 32 FE2 1s -0.0098 -0.0058 0.0019 0.0051 -0.0060 0.0046 -0.0039 -0.0002 0.0095 0.0027 33 FE2 1s 0.2999 0.2920 0.2056 0.3159 0.2361 0.2621 0.0179 0.0469 1.0640 -0.0024 34 FE2 1s -0.1901 -0.3246 -0.5070 -0.7431 -0.5072 -1.3339 0.0815 -0.0386 -0.3375 -0.0191 35 FE2 1s -0.0243 -0.0427 -0.0901 -0.1760 -0.0426 -0.1017 -0.0076 -0.0138 0.1561 -0.0040 36 FE2 2px -0.0154 0.0015 0.0024 0.0002 0.0192 -0.0055 0.0026 -0.0190 0.0007 0.1312 37 FE2 2px -0.1198 0.0119 0.0189 0.0016 0.1499 -0.0433 0.0204 -0.1490 0.0057 1.0578 38 FE2 2px 0.0948 0.0002 -0.0319 0.0052 -0.1411 0.0420 -0.0758 0.1892 -0.0054 -1.3096 39 FE2 2px 0.3973 -0.1333 0.0443 -0.0381 -0.0988 0.0109 0.6206 -0.4029 -0.0080 1.2295 40 FE2 2px -0.1835 -0.0931 -0.0519 0.0632 0.1307 -0.0197 -0.0851 0.0782 0.0059 0.3733 41 FE2 2pz 0.0005 0.0007 0.0012 0.0011 0.0026 0.0079 -0.0007 0.0000 0.0083 -0.0007 42 FE2 2pz 0.0041 0.0055 0.0094 0.0084 0.0204 0.0620 -0.0058 0.0002 0.0658 -0.0059 43 FE2 2pz -0.0161 -0.0047 0.0074 0.0318 -0.0413 -0.1088 0.0069 -0.0007 -0.0208 0.0068 44 FE2 2pz 0.2252 0.0699 -0.1175 -0.3182 0.2155 0.4196 -0.0022 -0.0045 0.8130 -0.0045 45 FE2 2pz -0.0317 -0.0292 -0.1174 -0.1999 -0.0256 -0.1387 0.0267 -0.0101 0.0742 -0.0115 46 FE2 3d0 -0.0169 0.0030 0.0297 0.0525 -0.0013 0.0211 -0.0028 -0.0019 0.0000 0.0002 47 FE2 3d0 0.0596 -0.0099 -0.1041 -0.1987 0.0256 0.0030 0.0051 0.0003 0.1367 -0.0021 48 FE2 3d0 0.1010 0.0283 0.0614 0.0896 -0.0241 -0.0472 -0.0266 0.0175 0.0970 0.0171 49 FE2 3d1+ 0.0303 0.0014 -0.0575 0.0289 -0.0032 0.0025 -0.0791 0.0945 0.0009 -0.0018 50 FE2 3d1+ -0.1322 -0.0083 0.1641 -0.0834 0.0691 -0.0240 0.3116 -0.3559 -0.0027 0.0076 51 FE2 3d1+ 0.6188 0.0412 -0.1739 -0.0804 -0.0857 -0.0244 0.3849 -0.0246 -0.0174 0.5589 52 FE2 3d2+ 0.0043 0.0227 0.0257 0.0027 -0.0467 0.0125 -0.0810 0.0118 0.0004 -0.0021 53 FE2 3d2+ -0.0647 -0.0329 -0.0627 -0.0230 0.1687 -0.0488 0.2771 -0.0808 -0.0022 -0.0013 54 FE2 3d2+ -0.0228 -0.4428 0.1789 0.1995 -0.2943 0.1586 -0.1494 -0.0031 0.0184 0.3089 55 FE2 4f0 -0.0007 0.0003 0.0018 0.0026 0.0017 0.0058 -0.0001 0.0000 -0.0118 -0.0001 56 FE2 4f1+ -0.0007 0.0008 -0.0030 0.0012 -0.0026 0.0011 -0.0080 0.0131 0.0002 -0.0068 57 FE2 4f2+ -0.0006 0.0037 0.0010 -0.0008 -0.0035 0.0005 -0.0125 0.0075 -0.0001 -0.0043 58 FE2 4f3+ -0.0002 0.0003 0.0002 0.0016 -0.0021 -0.0061 0.0002 0.0001 0.0054 -0.0002 59 H1 1s 0.7792 -0.1355 0.1511 0.0021 -0.0946 -0.0151 -0.2515 0.0178 0.3546 -0.0348 60 H1 1s -1.1547 -0.3079 -0.4282 -0.2534 -0.3652 0.2822 0.4020 0.6015 0.8578 0.2822 61 H23 1s -0.5722 0.2538 -0.1862 -0.0897 0.1248 -0.0621 0.2544 -0.0216 0.7071 0.0282 62 H23 1s 0.6317 -0.1609 0.1901 -0.2066 0.1573 0.1328 -0.4954 -0.7851 1.7187 -0.2929 63 O1 1s -0.0143 0.0486 0.0809 -0.0665 0.0166 -0.0814 -0.0372 0.0212 -0.3129 -0.2333 64 O1 1s 0.4525 -0.1979 0.2256 -0.2162 0.0517 -0.1277 -0.1308 -0.4628 -0.1797 -0.2441 65 O1 2px 0.0143 -0.1735 -0.1280 -0.0234 -0.3533 0.1646 0.0062 0.6047 0.5178 0.0331 66 O1 2px -0.7087 0.6387 0.1360 0.0922 0.7295 -0.3282 0.3502 -0.7751 -1.6625 -0.1342 67 O1 2px 0.8918 0.1060 0.4921 0.0149 0.0032 -0.1847 -0.2485 -0.2274 -0.6556 -0.2139 68 O1 2pz -0.2180 0.2899 -0.0183 0.2037 -0.1157 -0.5455 -0.6912 0.1207 0.0360 -0.0214 69 O1 2pz 0.5978 -0.5839 0.1309 -0.3951 0.1270 0.9439 1.0909 -0.4418 -0.0346 0.2335 70 O1 2pz -0.4872 0.0198 0.0564 0.2435 -0.4948 -0.4052 -0.5043 -0.0603 -0.5485 0.6972 71 O1 3d0 -0.0662 -0.0107 -0.0279 -0.0178 0.0290 -0.0136 0.0331 -0.0337 -0.0142 0.1634 72 O1 3d1+ 0.0065 0.0089 0.0112 -0.0106 0.0353 0.0572 0.1118 -0.0914 -0.0255 -0.1811 73 O1 3d2+ 0.1416 -0.0450 0.0115 0.0058 -0.0284 0.0130 -0.0417 0.0447 0.0871 0.1760 74 O23 1s 0.0402 -0.0384 -0.1121 0.0225 -0.0241 -0.1192 0.0591 0.0161 -0.6198 0.2282 75 O23 1s -0.3469 0.2020 -0.3734 -0.0922 -0.0306 -0.0467 0.1379 0.4862 -0.3131 0.2334 76 O23 2px 0.0350 0.5769 0.6523 -0.3489 -0.7415 0.1676 0.1716 0.3403 -0.5174 0.0892 77 O23 2px -0.2658 -0.7401 -1.1373 0.4755 1.2414 -0.2178 -0.1906 -0.3667 1.6762 -0.2138 78 O23 2px 1.2869 -0.1114 0.5735 0.0777 -0.5684 0.2791 -0.7902 0.0190 0.6773 -0.2566 79 O23 2py 0.1444 -0.4084 -0.4694 0.2901 0.1051 -0.0363 -0.0540 0.5834 -0.8764 -0.0054 80 O23 2py -0.8309 0.9576 0.6321 -0.5924 -0.0039 0.1398 0.4134 -0.8942 2.8657 -0.0589 81 O23 2py -0.0159 -0.0066 0.2066 -0.1116 0.3254 0.1252 0.1329 -0.3881 1.1399 -0.1125 82 O23 2pz 0.1024 -0.3059 0.1399 0.3112 -0.4408 -0.9777 0.7538 -0.0873 0.0673 0.0221 83 O23 2pz -0.4112 0.5962 -0.3579 -0.5241 0.8241 1.7031 -1.2099 0.3741 -0.0386 -0.2371 84 O23 2pz 0.1084 -0.2658 -0.1923 -0.1008 -0.1379 -1.2352 0.6549 0.0682 -1.1329 -0.7106 85 O23 3d2- -0.1019 0.0911 0.0081 -0.0374 0.0049 0.0080 0.0636 -0.0420 0.1465 0.0282 86 O23 3d1- -0.0145 -0.0256 0.0025 0.0160 -0.0127 -0.1109 0.1265 -0.0505 0.0425 -0.0030 87 O23 3d0 0.0676 0.0007 0.0018 -0.0336 -0.0276 -0.0059 -0.0291 0.0372 -0.0269 -0.1625 88 O23 3d1+ 0.0125 0.0401 0.0036 -0.0235 -0.0458 -0.0632 0.0117 -0.0923 0.0201 -0.3424 89 O23 3d2+ 0.0540 0.0347 0.0424 -0.0286 -0.0663 0.0090 0.0292 0.0267 -0.0858 0.3980 90 N12 1s 0.0187 -0.0205 0.0049 0.0140 0.0173 0.0178 -0.0056 0.0111 -0.0175 0.0007 91 N12 2px 0.2900 0.6577 -0.6935 0.5598 -0.4214 0.1628 0.1614 -0.3040 0.0788 0.0525 92 N12 2px -0.2492 -0.7348 0.9334 -0.6606 0.3059 -0.0555 0.0780 0.1128 -0.2855 -0.0244 93 N12 2py -0.2692 -0.2807 0.6737 0.3805 -0.0382 0.0505 -0.1444 -0.0536 0.1498 -0.0447 94 N12 2py 0.4931 0.1324 -0.8053 -0.2978 0.2471 0.0032 -0.2907 0.1245 -0.5007 -0.0263 95 N12 2pz 0.1162 0.0475 -0.3340 -0.9985 0.0269 -0.4779 -0.0628 -0.0129 -0.0177 -0.0054 96 N12 2pz -0.0451 0.0920 0.7150 1.2719 -0.0577 0.3368 -0.0617 -0.0465 0.2960 -0.0405 97 N3 1s -0.0163 0.0289 0.0058 -0.0026 0.0013 0.0108 0.0068 -0.0064 -0.0078 -0.0004 98 N3 2px -0.3295 -0.2875 -0.1788 -0.1195 -0.5292 0.2208 -0.1640 -0.3619 -0.1240 -0.0143 99 N3 2px 0.5028 0.0883 0.1810 0.1775 0.4859 -0.2804 -0.1330 0.2681 0.3162 -0.0325 100 N3 2pz -0.1688 -0.3157 -0.1721 -0.0405 -0.2444 -0.0069 -0.0115 -0.0363 -0.0016 0.0048 101 N3 2pz 0.1614 0.3707 0.0654 0.2997 0.2797 -0.0360 0.1723 0.1320 0.1404 0.0414 102 N45 1s 0.0171 -0.0041 -0.0007 -0.0022 -0.0023 0.0113 0.0015 0.0012 0.0031 -0.0010 103 N45 2px -0.0806 -0.1843 0.0857 0.0554 0.0827 0.0141 -0.0244 -0.0206 0.0035 0.0267 104 N45 2px 0.1938 0.3944 -0.1289 -0.0736 -0.1106 -0.0781 -0.0396 0.1076 -0.0342 -0.1583 105 N45 2py 0.1127 0.1289 -0.0188 -0.0070 -0.0076 0.0322 -0.0201 0.0137 -0.0002 0.0559 106 N45 2py -0.0524 -0.2694 0.1083 0.1657 -0.1047 -0.0444 -0.0171 0.0083 -0.0300 0.0516 107 N45 2pz 0.2352 -0.0095 0.0393 -0.0170 0.0594 0.1610 0.0417 -0.0364 0.0508 -0.0366 108 N45 2pz -0.4097 -0.0444 -0.0223 0.1298 -0.1206 -0.4653 -0.1380 0.0718 -0.2083 -0.0790 109 N6 1s -0.0123 0.0065 -0.0006 -0.0032 0.0092 0.0030 -0.0021 -0.0009 0.0018 0.0010 110 N6 2px 0.0657 -0.0123 0.0048 -0.0111 -0.0013 -0.0292 -0.0362 0.0031 -0.0027 0.0623 111 N6 2px 0.0241 -0.0426 -0.0236 -0.0059 -0.0749 0.0950 -0.0182 0.0433 0.0267 -0.0431 112 N6 2pz -0.1900 0.0938 -0.0312 -0.0084 0.0726 0.0779 -0.0359 0.0388 0.0300 0.0326 113 N6 2pz 0.3593 -0.0739 0.0408 0.0101 -0.1989 -0.2290 0.1356 -0.0613 -0.1186 0.0983 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.1680 2.1764 2.2141 2.2879 2.3394 2.3748 2.5031 2.5445 2.6772 2.7463 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0383 0.0013 0.0745 -0.0075 -0.0005 -0.0011 -0.0042 -0.2612 0.0022 0.0278 2 FE1 1s 0.1913 0.0056 0.3512 -0.0266 -0.0019 -0.0041 -0.0164 -1.0495 0.0103 0.1515 3 FE1 1s -0.3063 -0.0057 -0.4661 -0.0083 0.0015 0.0020 0.0110 0.8438 -0.0149 -0.3387 4 FE1 1s 1.0760 0.0071 1.0426 -0.0015 0.0053 0.0040 0.0060 -0.3927 0.0546 1.6900 5 FE1 1s 3.5999 -0.1239 -0.7424 -3.4124 0.1060 -0.0425 0.0080 0.6730 -0.0536 -1.2469 6 FE1 1s 0.4025 -0.0125 -0.0254 -0.2425 0.0064 -0.0017 0.0023 0.1074 -0.0005 0.0379 7 FE1 2px 0.0015 0.0557 -0.0016 0.0007 0.0498 0.0334 -0.0147 0.0002 0.0032 -0.0004 8 FE1 2px 0.0116 0.4403 -0.0123 0.0055 0.3980 0.2672 -0.1184 0.0019 0.0260 -0.0032 9 FE1 2px -0.0152 -0.5797 0.0163 -0.0064 -0.5024 -0.3426 0.1134 -0.0019 -0.0414 0.0046 10 FE1 2px 0.0065 0.1128 -0.0077 0.0138 1.0731 0.5508 0.2188 -0.0010 1.2728 -0.0399 11 FE1 2px 0.0020 0.0989 0.0021 0.0135 0.1890 0.0898 0.0287 0.0080 0.2691 -0.0077 12 FE1 2pz -0.0696 0.0003 -0.0670 -0.0208 0.0001 -0.0008 -0.0019 -0.0969 0.0015 0.0459 13 FE1 2pz -0.5509 0.0025 -0.5309 -0.1657 0.0012 -0.0062 -0.0149 -0.7787 0.0123 0.3712 14 FE1 2pz 0.6496 -0.0027 0.6392 0.1745 -0.0009 0.0074 0.0188 0.9830 -0.0165 -0.5068 15 FE1 2pz -1.4304 0.0198 -0.6152 -0.0841 -0.0085 -0.0153 -0.0463 -1.8657 -0.0081 -0.4196 16 FE1 2pz -1.0921 0.0329 0.0662 0.7929 -0.0224 0.0062 -0.0087 -0.4318 0.0084 0.1503 17 FE1 3d0 0.0260 0.0006 0.0427 0.0195 -0.0009 -0.0002 -0.0003 -0.0332 0.0032 0.1044 18 FE1 3d0 0.0146 -0.0066 -0.2221 -0.1232 0.0047 -0.0007 0.0000 0.0574 -0.0119 -0.3994 19 FE1 3d0 0.0274 0.0208 0.6488 0.3679 -0.0089 0.0107 0.0191 0.7943 0.0101 0.2343 20 FE1 3d1+ -0.0003 -0.0109 0.0001 -0.0009 -0.0617 0.0063 0.0659 -0.0002 -0.0138 0.0001 21 FE1 3d1+ 0.0032 0.0954 -0.0019 -0.0005 0.0620 -0.0231 -0.1935 0.0019 -0.1245 0.0031 22 FE1 3d1+ -0.0042 0.1108 0.0007 0.0090 -0.4481 -0.2658 -0.1622 0.0111 -0.6708 0.0226 23 FE1 3d2+ -0.0012 -0.0294 0.0003 -0.0003 -0.0356 -0.0597 0.0918 -0.0011 -0.0089 -0.0004 24 FE1 3d2+ 0.0028 0.0578 0.0001 0.0032 0.2399 0.2302 -0.2787 0.0033 0.1819 -0.0024 25 FE1 3d2+ 0.0006 0.1024 -0.0057 0.0108 0.4560 0.1831 -0.2608 0.0098 0.2747 -0.0081 26 FE1 4f0 -0.0032 -0.0004 -0.0246 -0.0018 0.0001 -0.0002 0.0000 -0.0025 -0.0007 -0.0246 27 FE1 4f1+ 0.0003 0.0159 -0.0005 0.0002 0.0076 0.0013 -0.0050 -0.0001 0.0191 -0.0001 28 FE1 4f2+ 0.0001 0.0065 -0.0002 0.0004 0.0253 0.0216 -0.0173 -0.0001 -0.0059 0.0006 29 FE1 4f3+ -0.0158 -0.0007 -0.0379 -0.0062 0.0001 -0.0001 -0.0002 -0.0047 -0.0012 -0.0374 30 FE2 1s 0.0407 0.0015 0.1210 -0.3915 0.0067 -0.0064 -0.0059 -0.1832 -0.0004 -0.0483 31 FE2 1s 0.1621 0.0061 0.4831 -1.6195 0.0279 -0.0268 -0.0249 -0.7865 -0.0013 -0.1938 32 FE2 1s -0.1206 -0.0051 -0.3885 1.5043 -0.0265 0.0258 0.0252 0.8195 -0.0002 0.1496 33 FE2 1s -0.0044 -0.0091 -0.3335 -1.2254 0.0226 -0.0283 -0.0459 -1.8903 -0.0036 -0.3166 34 FE2 1s -4.0465 0.1299 0.6419 3.9949 -0.1174 0.0544 0.0129 0.5225 0.0331 0.7239 35 FE2 1s -0.3591 0.0095 -0.0390 0.2040 -0.0056 0.0013 -0.0022 -0.1424 0.0036 0.0707 36 FE2 2px 0.0016 0.0754 -0.0013 -0.0010 -0.0403 0.0071 -0.0240 0.0005 -0.0036 0.0002 37 FE2 2px 0.0130 0.6100 -0.0104 -0.0081 -0.3282 0.0581 -0.1965 0.0044 -0.0299 0.0015 38 FE2 2px -0.0153 -0.7223 0.0121 0.0101 0.4328 -0.0481 0.2841 -0.0065 0.0237 -0.0018 39 FE2 2px 0.0035 0.2322 -0.0014 -0.0140 -0.7325 -0.2795 -0.4546 0.0087 -0.1779 0.0086 40 FE2 2px -0.0010 0.0421 0.0013 0.0010 -0.1719 -0.0604 -0.1199 0.0037 0.0324 -0.0001 41 FE2 2pz -0.1303 0.0049 0.0647 0.0475 -0.0014 0.0005 0.0003 0.0239 -0.0003 -0.0126 42 FE2 2pz -1.0529 0.0395 0.5239 0.3855 -0.0111 0.0045 0.0023 0.1968 -0.0022 -0.1046 43 FE2 2pz 1.3127 -0.0485 -0.6219 -0.5374 0.0151 -0.0063 -0.0033 -0.2666 0.0019 0.1074 44 FE2 2pz -1.8216 0.0453 -0.0293 0.8945 -0.0299 0.0041 -0.0188 -0.5936 0.0032 -0.0515 45 FE2 2pz -1.2707 0.0383 0.0841 1.0483 -0.0302 0.0134 0.0021 -0.0129 0.0129 0.2935 46 FE2 3d0 0.0085 -0.0003 -0.0010 -0.0409 0.0009 -0.0004 0.0000 -0.0061 0.0002 0.0150 47 FE2 3d0 -0.0647 0.0008 -0.0421 0.1322 -0.0032 0.0008 -0.0016 -0.0682 0.0009 -0.0026 48 FE2 3d0 -0.6108 0.0086 -0.1841 -0.3369 0.0028 -0.0090 -0.0172 -0.4589 -0.0021 0.0559 49 FE2 3d1+ 0.0017 0.0824 -0.0019 -0.0010 0.0435 0.0815 0.0689 -0.0022 -0.0304 0.0007 50 FE2 3d1+ -0.0064 -0.3026 0.0073 0.0036 -0.1275 -0.2861 -0.1942 0.0063 0.1025 -0.0022 51 FE2 3d1+ -0.0050 0.1267 0.0028 0.0019 -0.5220 0.0517 -0.1989 0.0114 -0.1426 0.0077 52 FE2 3d2+ 0.0013 0.0359 -0.0013 -0.0026 -0.0109 0.0517 0.0356 -0.0017 -0.0179 0.0003 53 FE2 3d2+ -0.0051 -0.1393 0.0050 0.0081 -0.0049 -0.1470 -0.1007 0.0057 0.0672 -0.0010 54 FE2 3d2+ 0.0103 0.1339 -0.0074 -0.0144 0.2190 -0.0648 -0.0721 -0.0102 0.0789 -0.0049 55 FE2 4f0 0.0082 -0.0006 -0.0020 0.0010 0.0002 0.0000 0.0002 0.0103 -0.0002 -0.0084 56 FE2 4f1+ 0.0000 0.0117 -0.0002 0.0002 0.0049 0.0088 0.0085 -0.0002 -0.0107 0.0002 57 FE2 4f2+ 0.0006 0.0095 -0.0003 -0.0005 0.0012 0.0056 0.0079 -0.0004 -0.0118 0.0003 58 FE2 4f3+ -0.0005 0.0000 0.0031 -0.0044 -0.0001 0.0000 -0.0001 -0.0062 -0.0002 -0.0029 59 H1 1s 0.1098 0.2119 0.1456 -0.0389 0.1354 0.1060 -0.0975 -0.1366 -0.6097 -0.4308 60 H1 1s 0.0723 0.1607 -0.1139 0.2015 0.1310 0.0857 -0.1875 0.3153 0.4352 0.1214 61 H23 1s 0.2023 -0.2094 0.3073 -0.0785 -0.1365 -0.1089 0.0854 -0.2698 0.5751 -0.9063 62 H23 1s 0.1333 -0.1784 -0.2292 0.3815 -0.1370 -0.0749 0.2128 0.6078 -0.4299 0.2773 63 O1 1s -0.2868 0.2113 0.0874 -0.2652 -0.5706 -0.1889 0.4003 -0.4247 -0.7988 -0.3316 64 O1 1s -0.4543 0.0642 0.0263 -0.4368 -1.0814 -0.5433 0.6440 -0.8346 -1.5770 -0.6107 65 O1 2px 0.0211 0.2445 0.0635 -0.0247 0.0419 0.1009 -0.0331 -0.0421 -0.1095 -0.1300 66 O1 2px -0.1189 -0.6062 -0.0850 0.0919 -0.1399 -0.1942 0.1426 0.2491 0.6387 0.6169 67 O1 2px -0.0214 -0.1850 0.2498 -0.1853 -0.1711 -0.0953 0.1900 -0.4251 -0.6173 -0.0435 68 O1 2pz -0.0285 0.0556 0.0581 0.0212 0.0903 0.0629 0.0414 0.0317 0.0402 0.0582 69 O1 2pz -0.0464 -0.0837 -0.1024 -0.0511 -0.3529 -0.2299 -0.1026 -0.0529 -0.2197 -0.2304 70 O1 2pz -0.2916 -0.0135 0.2675 0.6684 -0.1850 -0.1040 -0.1073 0.4824 0.0476 0.1114 71 O1 3d0 -0.1222 -0.2746 -0.0715 -0.3332 0.0332 0.4424 0.4080 0.2292 -0.4307 -0.2796 72 O1 3d1+ 0.0593 0.4617 0.3908 -0.1872 0.1913 0.3405 0.2210 -0.0051 0.1152 0.2847 73 O1 3d2+ -0.1363 -0.1874 -0.1741 -0.1906 0.0002 0.2419 0.2583 0.2184 0.6038 0.3446 74 O23 1s -0.5889 -0.1787 0.1967 -0.4992 0.5725 0.1738 -0.4368 -0.8197 0.7752 -0.7293 75 O23 1s -0.9099 -0.0214 0.0652 -0.8248 1.0844 0.5154 -0.7126 -1.6202 1.5331 -1.3543 76 O23 2px -0.0128 0.1122 -0.0720 0.0207 -0.0330 0.0462 0.0640 0.0403 0.0144 0.1313 77 O23 2px 0.0988 -0.2481 0.1048 -0.0838 0.0478 -0.1107 -0.2038 -0.2426 0.0391 -0.6299 78 O23 2px 0.0135 -0.2706 -0.2550 0.1555 0.2022 -0.0550 0.0816 0.3961 -0.5676 0.0734 79 O23 2py -0.0198 0.2151 -0.1260 0.0411 0.0672 0.0921 -0.0707 0.0730 -0.1218 0.2328 80 O23 2py 0.1642 -0.5627 0.1864 -0.1572 -0.1891 -0.1703 0.2591 -0.4327 0.6546 -1.1129 81 O23 2py 0.0273 -0.0868 -0.4309 0.2988 -0.3176 -0.0643 0.2080 0.7135 -0.3885 0.1167 82 O23 2pz -0.0626 -0.0488 0.1210 0.0445 -0.0938 -0.0615 -0.0391 0.0687 -0.0362 0.1208 83 O23 2pz -0.0812 0.0787 -0.2145 -0.1015 0.3612 0.2246 0.0964 -0.1197 0.2026 -0.4809 84 O23 2pz -0.5979 0.0639 0.5386 1.4033 0.1211 0.1443 0.1424 0.9956 -0.0299 0.2296 85 O23 3d2- -0.2256 0.0039 -0.3072 -0.3075 0.4743 -0.1097 -0.5305 0.3933 -0.6824 0.6459 86 O23 3d1- -0.0757 0.4518 -0.7064 0.3317 0.5138 -0.1247 0.6052 -0.0136 0.0657 -0.5027 87 O23 3d0 -0.2185 0.2739 -0.1697 -0.6500 -0.0099 -0.4503 -0.3995 0.4952 0.4032 -0.5878 88 O23 3d1+ -0.0436 0.0874 -0.4073 0.1655 -0.5268 0.9124 -0.6120 0.0112 0.0699 -0.2850 89 O23 3d2+ 0.1175 -0.3569 0.1927 0.1998 0.7886 0.3041 -0.4313 -0.2233 -0.0244 -0.3581 90 N12 1s 0.0012 -0.0008 0.0015 0.0009 -0.0007 -0.0009 0.0014 -0.0115 0.0007 0.0160 91 N12 2px -0.0147 0.0203 -0.0260 -0.0028 -0.0274 -0.0465 0.0160 -0.0611 -0.0224 0.0389 92 N12 2px -0.0825 -0.1371 0.1088 0.0511 -0.1498 -0.0098 0.1502 -0.0431 -0.1001 0.0411 93 N12 2py -0.0249 0.0281 -0.0455 -0.0039 0.0492 0.0113 0.0107 -0.1061 0.0333 0.0655 94 N12 2py -0.1375 0.0706 0.1803 0.0985 0.1068 0.0470 -0.1528 -0.0605 0.0985 0.0635 95 N12 2pz -0.0132 0.0441 0.0112 0.0257 0.0405 -0.0224 0.0192 -0.0513 0.0296 0.0966 96 N12 2pz 0.1153 -0.0860 -0.1063 -0.0221 0.0517 0.0814 0.0437 -0.0406 0.1176 0.0242 97 N3 1s 0.0007 0.0009 0.0001 0.0002 0.0007 0.0006 -0.0019 -0.0061 0.0000 0.0080 98 N3 2px 0.0175 0.0417 0.0276 0.0030 0.0357 -0.0138 0.0225 0.0655 0.0168 -0.0423 99 N3 2px 0.0787 -0.0270 -0.1065 -0.0537 0.0215 0.0349 -0.0567 0.0374 0.0276 -0.0366 100 N3 2pz -0.0082 -0.0385 0.0036 0.0078 -0.0360 0.0208 -0.0191 -0.0281 -0.0225 0.0478 101 N3 2pz 0.0578 0.0731 -0.0511 -0.0005 -0.0533 -0.0799 -0.0453 -0.0134 -0.1191 0.0200 102 N45 1s 0.0046 0.0016 -0.0018 -0.0100 0.0003 0.0004 0.0013 -0.0071 -0.0012 0.0008 103 N45 2px 0.0703 0.0410 -0.0115 -0.0391 0.0198 0.0002 -0.0051 -0.0046 0.0148 -0.0018 104 N45 2px 0.0370 -0.1053 -0.0248 -0.1893 -0.1359 0.0995 0.0822 -0.1162 -0.1096 0.0072 105 N45 2py 0.1207 0.0357 -0.0188 -0.0701 -0.0375 0.0234 0.0036 -0.0085 -0.0171 -0.0016 106 N45 2py 0.0780 0.0753 -0.0530 -0.3328 0.1626 -0.0407 -0.0106 -0.2068 0.0291 0.0029 107 N45 2pz -0.0714 -0.0434 0.0146 0.0805 0.0062 -0.0059 -0.0091 0.0362 0.0143 0.0064 108 N45 2pz -0.1076 -0.0027 -0.0237 -0.0565 0.1174 -0.0367 0.0451 -0.0490 0.0191 0.0329 109 N6 1s 0.0020 -0.0015 -0.0006 -0.0039 0.0008 -0.0008 -0.0013 -0.0029 0.0014 0.0003 110 N6 2px -0.0690 0.0571 0.0099 0.0403 -0.0261 0.0217 0.0005 0.0055 -0.0076 0.0017 111 N6 2px -0.0380 0.0185 0.0254 0.1808 0.0595 0.0240 0.0414 0.1105 -0.0276 -0.0028 112 N6 2pz -0.0330 0.0469 0.0055 0.0382 -0.0075 0.0076 0.0114 0.0169 -0.0136 0.0036 113 N6 2pz -0.0581 0.0045 -0.0101 -0.0273 -0.1229 0.0351 -0.0532 -0.0196 -0.0211 0.0190 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7979 2.9975 3.2626 3.4190 3.4645 4.8799 4.8841 4.8948 4.8992 5.2616 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0026 0.1021 0.6641 -0.0006 0.0315 0.0001 -0.0051 -0.0001 0.0325 0.0093 2 FE1 1s 0.0113 0.5132 2.9130 -0.0056 0.2287 0.0006 -0.0235 -0.0004 0.1615 0.0459 3 FE1 1s -0.0130 -0.7956 -3.1797 0.0199 -0.6543 -0.0007 0.0233 0.0004 -0.2311 -0.0602 4 FE1 1s 0.0247 2.2424 3.8973 -0.1021 3.0848 0.0013 -0.0551 -0.0003 0.5563 0.0751 5 FE1 1s -0.0127 0.3596 -0.8151 0.0501 -1.3653 0.0079 -0.1247 -0.0012 0.0869 0.3253 6 FE1 1s -0.0005 0.1554 0.1304 0.0027 -0.0717 0.0007 -0.0095 0.0003 0.0408 0.0377 7 FE1 2px 0.0953 -0.0004 -0.0003 0.0841 0.0029 -0.0008 0.0000 0.0035 0.0000 -0.0001 8 FE1 2px 0.7755 -0.0033 -0.0024 0.7042 0.0240 -0.0070 -0.0004 0.0320 -0.0001 -0.0006 9 FE1 2px -1.0347 0.0043 0.0034 -0.8655 -0.0295 0.0134 0.0006 -0.0514 0.0001 0.0014 10 FE1 2px 1.1780 -0.0010 -0.0069 -1.6131 -0.0621 -0.0507 -0.0013 0.0102 0.0013 -0.0009 11 FE1 2px 0.2000 -0.0012 0.0022 -0.1214 -0.0002 -0.0123 -0.0007 -0.0076 0.0012 0.0018 12 FE1 2pz 0.0004 0.0524 -0.0428 -0.0014 0.0378 0.0000 0.0005 0.0000 -0.0019 -0.0008 13 FE1 2pz 0.0034 0.4300 -0.3555 -0.0113 0.3155 -0.0001 0.0045 0.0000 -0.0170 -0.0091 14 FE1 2pz -0.0042 -0.4643 0.5455 0.0135 -0.3733 0.0002 -0.0081 -0.0001 0.0421 0.0224 15 FE1 2pz -0.0066 -1.4449 -2.2539 0.0472 -1.5089 -0.0013 0.0399 0.0010 -0.4499 -0.1290 16 FE1 2pz 0.0028 -0.2253 -0.1598 -0.0070 0.1809 -0.0018 0.0262 0.0002 -0.0852 -0.1020 17 FE1 3d0 -0.0003 -0.0649 -0.0491 0.0006 -0.0254 -0.0001 0.0057 0.0000 -0.0246 -0.0054 18 FE1 3d0 -0.0004 0.2430 0.1588 0.0060 -0.1404 0.0007 -0.0264 -0.0004 0.0715 0.0218 19 FE1 3d0 0.0053 0.0601 0.9219 -0.0156 0.4875 -0.0010 0.0322 0.0006 0.1728 0.0274 20 FE1 3d1+ 0.0429 -0.0003 -0.0007 -0.0833 -0.0030 -0.0056 -0.0002 0.0011 0.0000 0.0005 21 FE1 3d1+ -0.0954 -0.0009 0.0008 0.7735 0.0277 0.0170 0.0003 0.0260 -0.0002 -0.0022 22 FE1 3d1+ -0.4410 0.0021 0.0061 0.4335 0.0203 0.0275 -0.0015 -0.0027 0.0000 -0.0017 23 FE1 3d2+ 0.0780 -0.0002 -0.0005 0.0287 0.0008 0.0013 0.0000 -0.0004 0.0000 0.0007 24 FE1 3d2+ -0.3034 0.0015 0.0012 -0.5377 -0.0182 -0.0085 0.0001 -0.0178 0.0002 -0.0023 25 FE1 3d2+ 0.7957 0.0015 -0.0017 -0.4552 -0.0191 -0.0039 -0.0019 0.0469 -0.0005 -0.0014 26 FE1 4f0 -0.0001 -0.0220 0.0040 0.0046 -0.1268 0.0005 -0.0260 -0.0006 -0.0277 -0.7501 27 FE1 4f1+ -0.0131 0.0004 0.0006 0.0169 0.0014 0.0013 -0.0001 0.0253 -0.0001 0.1204 28 FE1 4f2+ -0.0091 0.0004 0.0003 -0.1296 -0.0044 -0.0110 0.0001 -0.0298 0.0003 0.0104 29 FE1 4f3+ -0.0006 -0.0578 -0.0144 0.0042 -0.1130 0.0001 -0.0096 -0.0001 -0.0534 0.6349 30 FE2 1s 0.0000 -0.4667 -0.0386 -0.0113 0.2833 0.0001 0.0121 0.0001 -0.0050 -0.0209 31 FE2 1s 0.0000 -2.0711 -0.1894 -0.0520 1.3041 0.0003 0.0595 0.0004 -0.0253 -0.1033 32 FE2 1s 0.0000 2.2816 0.2802 0.0609 -1.5326 -0.0001 -0.0785 -0.0004 0.0386 0.1358 33 FE2 1s -0.0043 -2.2793 -1.3519 -0.0349 0.7564 0.0013 0.0353 -0.0011 -0.2324 -0.2032 34 FE2 1s 0.0080 -0.2845 0.1625 -0.0307 0.8329 -0.0094 0.1657 0.0026 -0.1261 -0.3061 35 FE2 1s 0.0004 -0.1646 -0.1069 -0.0033 0.0849 -0.0007 0.0097 -0.0004 -0.0435 -0.0318 36 FE2 2px 0.0117 0.0001 0.0001 0.0043 0.0002 0.0002 0.0000 -0.0008 0.0000 0.0000 37 FE2 2px 0.0967 0.0004 0.0005 0.0376 0.0014 0.0019 0.0003 -0.0074 -0.0001 -0.0005 38 FE2 2px -0.1457 -0.0007 -0.0008 -0.0375 -0.0014 -0.0030 -0.0006 0.0182 0.0001 0.0004 39 FE2 2px -0.1114 0.0018 0.0026 0.1448 0.0059 0.0168 0.0018 -0.1014 -0.0001 0.0025 40 FE2 2px -0.0455 0.0014 0.0011 0.0236 0.0013 0.0071 0.0018 0.0143 -0.0017 -0.0013 41 FE2 2pz 0.0001 -0.0315 0.0158 -0.0012 0.0321 -0.0001 0.0015 0.0001 0.0005 -0.0008 42 FE2 2pz 0.0008 -0.2637 0.1347 -0.0105 0.2748 -0.0006 0.0140 0.0007 0.0048 -0.0073 43 FE2 2pz -0.0013 0.4417 -0.1717 0.0193 -0.5082 0.0011 -0.0304 -0.0013 -0.0066 0.0205 44 FE2 2pz 0.0000 -1.6828 -1.0857 -0.0330 0.7366 -0.0038 0.1188 0.0054 -0.2054 -0.1724 45 FE2 2pz 0.0014 -0.2631 -0.0434 -0.0134 0.3605 -0.0029 0.0522 -0.0013 -0.0845 -0.1065 46 FE2 3d0 0.0002 0.0859 0.0451 0.0020 -0.0469 0.0001 -0.0041 -0.0001 0.0083 0.0159 47 FE2 3d0 -0.0008 -0.3444 -0.3048 -0.0042 0.0841 -0.0005 0.0153 0.0004 -0.0527 -0.0564 48 FE2 3d0 0.0014 -0.5677 -0.3723 -0.0102 0.2106 -0.0001 0.0750 0.0013 -0.1091 -0.0343 49 FE2 3d1+ -0.0382 -0.0003 0.0000 0.0293 0.0012 -0.0005 -0.0001 0.0086 -0.0003 -0.0002 50 FE2 3d1+ 0.0486 0.0012 0.0001 -0.1048 -0.0040 0.0052 0.0005 -0.0354 0.0010 0.0017 51 FE2 3d1+ -0.0838 0.0014 0.0053 0.1393 0.0094 0.0026 -0.0009 -0.0508 -0.0016 0.0010 52 FE2 3d2+ -0.0101 -0.0002 -0.0002 0.0085 0.0001 0.0001 0.0001 0.0035 -0.0003 -0.0004 53 FE2 3d2+ 0.0111 0.0006 0.0010 -0.0462 -0.0005 -0.0020 -0.0004 -0.0166 0.0008 0.0016 54 FE2 3d2+ 0.1650 -0.0005 -0.0056 -0.0534 -0.0078 0.0083 0.0039 -0.0032 -0.0018 -0.0007 55 FE2 4f0 0.0001 0.0213 0.0434 -0.0009 0.0273 -0.0055 0.2668 -0.0002 -0.9602 -0.0118 56 FE2 4f1+ 0.0044 0.0001 0.0000 0.0173 0.0004 0.7077 0.0205 -0.7055 0.0018 0.0027 57 FE2 4f2+ -0.0058 -0.0002 0.0001 0.0252 0.0010 -0.7062 -0.0082 -0.7066 0.0020 0.0030 58 FE2 4f3+ -0.0002 0.0083 -0.0079 0.0014 -0.0370 -0.0195 0.9626 0.0091 0.2650 -0.0077 59 H1 1s 0.4134 0.1968 -0.0901 -0.2904 0.0697 -0.0053 -0.0075 0.0153 -0.0036 0.0023 60 H1 1s 0.2530 -0.0488 -0.0814 0.1948 -0.2585 -0.0144 0.0031 0.0295 -0.0299 0.0080 61 H23 1s -0.4170 0.3948 -0.1774 0.2824 0.1742 0.0056 -0.0145 -0.0155 -0.0063 0.0029 62 H23 1s -0.2572 -0.0964 -0.1665 -0.1653 -0.5437 0.0141 0.0066 -0.0310 -0.0594 0.0326 63 O1 1s -0.8153 -0.1149 -0.1389 1.2785 -1.0039 0.0188 -0.0329 0.0644 -0.0506 0.0131 64 O1 1s -1.7193 -0.2673 -0.5901 2.5392 -1.8895 0.0533 -0.0607 0.0891 -0.1288 0.0135 65 O1 2px 0.1480 -0.0003 0.0082 0.1301 -0.2187 -0.0057 -0.0106 0.0321 -0.0133 0.0067 66 O1 2px -0.4936 -0.0214 0.3637 -0.7721 0.9840 0.0043 0.0411 -0.0999 0.0932 -0.0198 67 O1 2px -0.4331 -0.0314 0.2498 0.1541 0.2719 0.0151 -0.0073 -0.0108 0.0331 -0.0105 68 O1 2pz -0.0274 0.0840 -0.0150 -0.0890 -0.0108 0.0021 -0.0072 0.0230 -0.0082 0.0047 69 O1 2pz 0.0430 -0.3809 -0.0753 0.5206 0.0341 0.0044 0.0223 -0.0557 0.0051 -0.0212 70 O1 2pz -0.1107 0.0537 0.2896 -0.0392 0.1958 -0.0002 0.0126 0.0006 0.0562 -0.0291 71 O1 3d0 0.2234 0.2793 0.0863 -0.1346 0.1260 -0.0032 -0.0032 0.0093 0.0194 0.0026 72 O1 3d1+ -0.4016 0.2645 -0.1039 -0.3402 -0.0415 -0.0015 -0.0063 0.0040 -0.0067 0.0077 73 O1 3d2+ -0.1192 -0.1832 0.1451 0.4787 -0.2296 0.0030 -0.0013 0.0038 -0.0076 0.0014 74 O23 1s 0.8092 -0.2234 -0.2835 -1.1680 -2.1489 -0.0174 -0.0639 -0.0659 -0.1012 0.0273 75 O23 1s 1.7053 -0.5252 -1.1952 -2.3312 -4.0597 -0.0508 -0.1192 -0.0916 -0.2587 0.0247 76 O23 2px 0.1708 -0.0008 -0.0090 -0.0418 0.2209 0.0019 0.0102 0.0136 0.0130 -0.0093 77 O23 2px -0.6134 0.0258 -0.3608 0.0129 -1.0079 0.0034 -0.0401 -0.0319 -0.0919 0.0264 78 O23 2px -0.0101 0.0319 -0.2580 0.0814 -0.2762 0.0198 0.0064 0.0309 -0.0330 0.0127 79 O23 2py 0.0761 -0.0012 -0.0153 0.1465 0.3923 -0.0082 0.0174 0.0299 0.0225 -0.0176 80 O23 2py -0.2338 0.0433 -0.6288 -0.7745 -1.7798 0.0050 -0.0690 -0.0999 -0.1592 0.0515 81 O23 2py -0.5029 0.0535 -0.4324 0.1653 -0.4570 0.0050 0.0106 -0.0325 -0.0550 0.0255 82 O23 2pz 0.0278 0.1681 -0.0293 0.0909 -0.0108 -0.0018 -0.0136 -0.0234 -0.0161 0.0177 83 O23 2pz -0.0456 -0.7608 -0.1540 -0.5261 0.0083 -0.0054 0.0420 0.0570 0.0097 -0.0630 84 O23 2pz 0.1134 0.1075 0.5904 0.0197 0.4099 -0.0034 0.0181 0.0004 0.1178 -0.0526 85 O23 3d2- -0.1986 -0.3147 0.2535 -0.2194 -0.4346 0.0010 -0.0022 0.0008 -0.0131 0.0062 86 O23 3d1- -0.3053 -0.4575 0.1816 -0.2926 0.0416 -0.0023 0.0108 0.0068 0.0115 -0.0197 87 O23 3d0 -0.2243 0.5621 0.1749 0.1221 0.2670 0.0034 -0.0059 -0.0094 0.0391 -0.0037 88 O23 3d1+ -0.2810 -0.2630 0.1062 -0.1847 0.0247 0.0006 0.0061 -0.0028 0.0066 -0.0114 89 O23 3d2+ -0.5836 0.1822 -0.1451 0.5252 0.2659 0.0076 0.0013 0.0092 0.0075 -0.0060 90 N12 1s 0.0018 0.0125 0.0020 0.0020 0.0192 0.0027 0.0023 -0.0058 -0.0372 0.0021 91 N12 2px 0.0091 0.0238 0.0027 0.0414 0.0243 0.0010 0.0001 -0.0012 -0.0055 0.0001 92 N12 2px -0.2748 -0.0423 0.1253 0.2901 0.0547 0.0017 0.0068 -0.0059 0.0163 -0.0054 93 N12 2py 0.0439 0.0412 0.0044 0.0187 0.0401 0.0001 0.0002 0.0007 -0.0094 -0.0010 94 N12 2py 0.2385 -0.0714 0.2159 -0.1699 0.0684 -0.0003 0.0100 0.0160 0.0272 -0.0078 95 N12 2pz 0.0461 0.0420 0.0368 0.0070 0.0729 0.0013 0.0009 0.0003 -0.0036 0.0002 96 N12 2pz 0.0996 0.1462 0.0819 -0.0759 0.0913 -0.0087 -0.0070 0.0019 0.0027 -0.0046 97 N3 1s -0.0021 0.0065 0.0009 -0.0031 0.0091 -0.0024 0.0010 0.0062 -0.0184 -0.0069 98 N3 2px 0.0485 -0.0257 -0.0047 0.0437 -0.0227 0.0004 0.0000 0.0005 0.0042 0.0003 99 N3 2px 0.0635 0.0429 -0.1239 0.0013 -0.0428 0.0013 -0.0066 0.0104 -0.0159 0.0043 100 N3 2pz -0.0406 0.0209 0.0160 -0.0098 0.0344 -0.0015 0.0006 0.0001 -0.0030 -0.0006 101 N3 2pz -0.1021 0.0741 0.0453 0.0697 0.0535 0.0089 -0.0041 -0.0023 0.0017 -0.0017 102 N45 1s -0.0021 0.0062 0.0113 0.0028 -0.0151 0.0016 -0.0171 0.0271 0.0249 0.1604 103 N45 2px 0.0178 0.0078 0.0073 -0.0105 -0.0070 0.0044 -0.0023 0.0071 0.0037 0.0111 104 N45 2px -0.1407 -0.0685 -0.0236 0.0874 0.0223 -0.0160 -0.0009 -0.0153 -0.0121 -0.0089 105 N45 2py -0.0122 0.0130 0.0131 0.0149 -0.0104 -0.0027 -0.0050 0.0051 0.0066 0.0192 106 N45 2py 0.0660 -0.1178 -0.0472 -0.0264 0.0255 0.0123 0.0075 -0.0129 -0.0230 -0.0148 107 N45 2pz 0.0144 -0.0004 -0.0075 -0.0131 0.0224 -0.0029 -0.0014 -0.0039 -0.0085 -0.0140 108 N45 2pz -0.0178 0.0856 0.0320 -0.0080 -0.1043 0.0071 0.0297 0.0218 0.0070 0.0102 109 N6 1s 0.0023 0.0034 0.0056 -0.0021 -0.0079 0.0017 -0.0112 -0.0144 0.0213 0.0808 110 N6 2px -0.0017 -0.0075 -0.0072 0.0069 0.0069 -0.0008 0.0030 0.0074 -0.0044 -0.0112 111 N6 2px -0.0130 0.0666 0.0241 0.0232 -0.0172 0.0010 -0.0028 -0.0162 0.0133 0.0080 112 N6 2pz -0.0147 -0.0004 -0.0040 0.0119 0.0117 0.0024 -0.0004 0.0031 -0.0047 -0.0072 113 N6 2pz 0.0205 0.0433 0.0181 0.0131 -0.0500 -0.0067 0.0138 -0.0181 0.0039 0.0060 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2687 5.3748 5.4042 5.4734 5.5283 5.5743 5.7452 40.0107 40.1038 40.5764 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0016 -0.0003 -0.0265 0.0322 -0.0004 0.0133 0.0009 0.0000 -0.0008 0.0030 2 FE1 1s -0.0078 -0.0017 -0.1335 0.1980 -0.0021 0.0620 0.0043 0.0000 0.0077 -0.0197 3 FE1 1s 0.0098 0.0031 0.1887 -0.4382 0.0032 -0.0747 -0.0059 0.0000 -0.0170 0.0303 4 FE1 1s -0.0106 -0.0080 -0.3309 1.8722 -0.0061 -0.0491 0.0043 0.0000 -0.0119 0.0400 5 FE1 1s -0.0343 0.0023 0.4534 -0.6456 0.0191 -0.0274 0.0033 -0.0001 -0.7637 -0.2223 6 FE1 1s -0.0050 -0.0005 0.0036 0.0176 -0.0002 -0.0011 0.0002 0.0000 -0.0773 -0.0274 7 FE1 2px -0.0002 -0.0094 0.0000 0.0000 -0.0001 -0.0001 -0.0016 0.0072 0.0001 0.0272 8 FE1 2px -0.0021 -0.0877 0.0000 -0.0003 -0.0009 -0.0007 -0.0159 0.0040 0.0001 0.0177 9 FE1 2px 0.0122 0.1126 0.0002 0.0008 -0.0061 0.0007 0.0246 0.0018 0.0000 -0.0097 10 FE1 2px -0.0145 0.5821 -0.0012 0.0053 0.4180 0.0274 -0.1845 -0.1479 0.0000 0.0025 11 FE1 2px -0.0060 0.0426 0.0011 0.0018 0.1451 -0.0032 0.1291 -0.0281 0.0001 0.0009 12 FE1 2pz 0.0000 -0.0002 0.0008 0.0048 -0.0003 0.0129 0.0007 0.0000 0.1015 1.2407 13 FE1 2pz 0.0003 -0.0018 0.0075 0.0472 -0.0027 0.1221 0.0068 0.0000 0.0607 0.8010 14 FE1 2pz -0.0006 0.0028 -0.0253 -0.0393 0.0045 -0.2090 -0.0113 0.0000 -0.0257 -0.4350 15 FE1 2pz 0.0115 -0.0019 0.4052 -1.1778 -0.0068 0.6017 0.0271 0.0000 0.0952 0.3136 16 FE1 2pz 0.0130 0.0018 -0.0303 0.0159 -0.0001 -0.0423 -0.0027 0.0000 0.2037 0.0986 17 FE1 3d0 0.0006 -0.0002 0.0111 -0.0006 -0.0005 0.0219 0.0013 0.0000 0.0000 0.0025 18 FE1 3d0 -0.0021 0.0013 -0.0535 -0.0748 0.0026 -0.0961 -0.0055 0.0000 -0.0274 -0.0107 19 FE1 3d0 -0.0009 0.0004 -0.1916 0.4455 -0.0021 -0.1724 -0.0127 0.0000 0.0799 -0.1833 20 FE1 3d1+ 0.0052 0.0248 0.0001 0.0005 0.0078 0.0014 -0.0161 -0.0020 0.0000 -0.0001 21 FE1 3d1+ -0.0189 -0.2152 0.0001 -0.0025 -0.0592 -0.0117 0.1368 0.0207 0.0000 0.0013 22 FE1 3d1+ -0.0138 -0.1606 0.0038 0.0024 -0.1877 0.0191 -0.4161 0.0454 0.0001 -0.0010 23 FE1 3d2+ 0.0043 -0.0230 0.0002 -0.0004 -0.0067 -0.0010 0.0090 0.0005 0.0000 0.0001 24 FE1 3d2+ -0.0137 0.1964 -0.0012 0.0021 0.0534 0.0090 -0.0919 -0.0113 0.0000 -0.0011 25 FE1 3d2+ -0.0557 0.1589 0.0035 0.0019 -0.0073 -0.0187 0.4404 -0.0526 0.0000 0.0014 26 FE1 4f0 0.0922 -0.0033 0.0891 0.6326 -0.0037 0.0920 0.0123 0.0000 0.0037 0.0025 27 FE1 4f1+ 0.9880 0.0922 0.0002 -0.0015 0.0113 0.0067 0.0020 -0.0006 0.0000 0.0000 28 FE1 4f2+ 0.0935 -0.9868 0.0043 -0.0048 -0.0737 -0.0171 -0.0049 0.0016 0.0000 0.0001 29 FE1 4f3+ -0.0760 -0.0058 -0.1073 0.7484 -0.0045 0.0840 0.0043 0.0000 0.0018 0.0016 30 FE2 1s 0.0026 -0.0002 0.0010 0.0249 0.0003 0.0063 0.0005 0.0000 -0.0033 0.0002 31 FE2 1s 0.0127 -0.0011 0.0133 0.1249 0.0014 0.0341 0.0026 0.0000 0.0294 0.0055 32 FE2 1s -0.0166 0.0014 -0.0461 -0.1609 -0.0015 -0.0557 -0.0039 0.0000 -0.0558 -0.0181 33 FE2 1s 0.0241 -0.0012 0.3005 -0.2878 0.0060 0.2265 0.0139 0.0000 -0.0207 0.2071 34 FE2 1s 0.0337 -0.0013 -0.4589 0.4195 -0.0185 0.0033 -0.0051 0.0001 0.8555 0.0958 35 FE2 1s 0.0037 0.0006 0.0025 -0.0157 -0.0011 0.0018 -0.0005 0.0000 0.0630 0.0408 36 FE2 2px -0.0004 -0.0021 0.0000 0.0000 0.0021 0.0001 -0.0016 1.2428 0.0000 -0.0002 37 FE2 2px -0.0041 -0.0206 0.0002 0.0001 0.0207 0.0011 -0.0159 0.7927 0.0000 -0.0001 38 FE2 2px 0.0037 0.0317 -0.0002 -0.0002 -0.0272 -0.0019 0.0299 -0.4142 0.0000 0.0001 39 FE2 2px 0.0282 -0.1188 -0.0021 0.0000 -0.0967 0.0073 -0.2054 0.2336 0.0000 -0.0017 40 FE2 2px -0.0055 -0.0073 0.0002 -0.0001 -0.2430 -0.0016 -0.0756 0.0561 0.0000 -0.0006 41 FE2 2pz 0.0001 0.0000 0.0103 0.0058 -0.0002 0.0006 0.0000 0.0000 1.2416 -0.1040 42 FE2 2pz 0.0008 0.0001 0.0995 0.0556 -0.0015 0.0057 0.0000 0.0000 0.8045 -0.0719 43 FE2 2pz -0.0022 -0.0001 -0.1808 -0.1156 0.0029 -0.0175 -0.0005 0.0000 -0.4465 0.0433 44 FE2 2pz 0.0185 -0.0003 0.6759 -0.1330 -0.0120 0.2850 0.0133 0.0000 0.3846 0.1413 45 FE2 2pz 0.0117 0.0000 -0.1763 0.0907 -0.0037 -0.0192 -0.0031 0.0000 0.2513 0.0683 46 FE2 3d0 -0.0018 0.0001 -0.0207 -0.0089 0.0007 -0.0159 -0.0009 0.0000 -0.0049 0.0011 47 FE2 3d0 0.0064 -0.0004 0.0904 -0.0244 -0.0030 0.0788 0.0041 0.0000 0.0169 0.0131 48 FE2 3d0 0.0041 -0.0013 0.1546 -0.0729 0.0093 0.0698 0.0050 0.0001 0.0887 0.0933 49 FE2 3d1+ -0.0017 -0.0047 -0.0001 0.0000 -0.0070 -0.0005 0.0047 0.0002 0.0000 0.0001 50 FE2 3d1+ 0.0148 0.0177 0.0007 0.0002 0.0728 0.0036 -0.0303 -0.0047 0.0000 -0.0004 51 FE2 3d1+ 0.0053 -0.0630 0.0021 0.0007 -0.5526 -0.0043 -0.1424 0.1064 0.0001 -0.0010 52 FE2 3d2+ -0.0026 -0.0040 -0.0004 -0.0002 -0.0033 -0.0006 0.0071 0.0004 0.0000 0.0000 53 FE2 3d2+ 0.0116 0.0182 0.0019 0.0008 0.0407 0.0038 -0.0419 -0.0033 0.0000 -0.0002 54 FE2 3d2+ 0.0046 0.0089 -0.0090 -0.0040 -0.2085 -0.0175 0.1917 0.0388 -0.0001 0.0002 55 FE2 4f0 0.0010 -0.0009 0.0316 -0.0500 0.0062 0.0328 0.0008 0.0000 0.0004 0.0015 56 FE2 4f1+ 0.0158 0.0146 0.0036 0.0000 -0.0173 0.0006 -0.0073 0.0005 0.0000 0.0000 57 FE2 4f2+ 0.0161 0.0295 0.0058 0.0001 -0.0150 0.0006 -0.0023 0.0003 0.0000 0.0000 58 FE2 4f3+ 0.0010 0.0000 0.0093 0.0353 0.0003 -0.0025 0.0001 0.0000 0.0009 -0.0002 59 H1 1s 0.0023 0.0412 0.0093 -0.0161 -0.0198 0.0071 0.0352 0.0072 -0.0042 0.0018 60 H1 1s -0.0450 -0.0994 -0.0778 -0.1650 -0.0580 0.0577 0.0071 0.0359 -0.0130 -0.0188 61 H23 1s -0.0028 -0.0411 0.0205 -0.0319 0.0193 0.0193 -0.0335 -0.0072 -0.0084 0.0025 62 H23 1s 0.0372 0.0980 -0.1558 -0.3286 0.0523 0.1249 -0.0003 -0.0360 -0.0261 -0.0409 63 O1 1s 0.0030 -0.2706 -0.0168 -0.3067 0.0160 -0.0755 -0.0319 -0.0012 -0.0235 -0.0144 64 O1 1s 0.0251 -0.6301 -0.0013 -0.6806 0.0348 -0.1128 -0.1230 -0.0025 -0.0635 -0.0014 65 O1 2px -0.0187 -0.0349 -0.0106 -0.0842 -0.0153 -0.0042 0.0196 0.0085 -0.0061 -0.0082 66 O1 2px 0.0537 0.2661 0.0250 0.4877 0.1031 -0.0031 -0.1388 -0.0376 0.0534 0.0167 67 O1 2px 0.0369 -0.0468 0.0749 0.1616 0.1449 -0.0700 -0.1801 -0.0376 0.0189 0.0107 68 O1 2pz -0.0246 0.0176 -0.0151 0.0206 0.0143 0.0229 -0.0031 -0.0038 0.0007 0.0021 69 O1 2pz 0.0642 -0.1645 0.0803 -0.1073 -0.0958 -0.0720 0.0334 0.0425 0.0165 -0.0144 70 O1 2pz -0.0042 -0.0134 -0.1971 0.2081 -0.1627 -0.0293 0.0441 0.0979 0.1007 -0.0749 71 O1 3d0 0.0241 0.0262 -0.0105 0.0323 -0.0004 -0.0176 0.0039 -0.0027 0.0000 -0.0014 72 O1 3d1+ -0.0206 0.0903 -0.0178 0.0639 0.0142 0.0232 -0.0168 -0.0065 -0.0056 0.0102 73 O1 3d2+ -0.0154 -0.0952 -0.0016 -0.0692 -0.0123 -0.0111 0.0154 0.0005 -0.0044 -0.0096 74 O23 1s -0.0055 0.2775 -0.0372 -0.6088 -0.0058 -0.1445 0.0159 0.0012 -0.0471 -0.0307 75 O23 1s -0.0247 0.6436 -0.0122 -1.3496 -0.0164 -0.2195 0.0951 0.0025 -0.1271 -0.0037 76 O23 2px -0.0011 -0.0276 0.0103 0.0837 -0.0114 0.0031 -0.0324 0.0070 0.0061 0.0089 77 O23 2px -0.0036 0.1225 -0.0246 -0.4836 0.0585 0.0175 0.0647 -0.0268 -0.0534 -0.0204 78 O23 2px -0.0055 -0.0586 -0.0763 -0.1660 0.0142 0.0698 0.2214 -0.0769 -0.0191 -0.0122 79 O23 2py -0.0173 -0.0256 0.0177 0.1453 -0.0124 0.0008 0.0427 0.0058 0.0106 0.0156 80 O23 2py 0.0533 0.2428 -0.0430 -0.8383 0.0904 0.0450 -0.2003 -0.0280 -0.0926 -0.0358 81 O23 2py 0.0355 -0.0230 -0.1279 -0.2795 0.1476 0.1630 -0.3222 0.0009 -0.0329 -0.0213 82 O23 2pz 0.0213 -0.0192 -0.0298 0.0407 -0.0155 0.0432 0.0068 0.0038 0.0013 0.0045 83 O23 2pz -0.0520 0.1698 0.1590 -0.2100 0.0995 -0.1239 -0.0460 -0.0425 0.0330 -0.0305 84 O23 2pz 0.0122 0.0103 -0.3776 0.4244 0.1448 -0.0321 -0.0512 -0.0979 0.2018 -0.1460 85 O23 3d2- 0.0042 0.0810 -0.0037 -0.1183 0.0101 -0.0127 -0.0058 -0.0016 -0.0076 -0.0180 86 O23 3d1- -0.0135 0.0671 0.0291 -0.1092 0.0142 -0.0329 -0.0341 -0.0090 0.0096 -0.0192 87 O23 3d0 -0.0238 -0.0260 -0.0208 0.0646 0.0013 -0.0355 -0.0060 0.0027 0.0000 -0.0028 88 O23 3d1+ -0.0102 0.0686 0.0174 -0.0627 0.0071 -0.0203 0.0170 0.0026 0.0056 -0.0111 89 O23 3d2+ -0.0210 -0.0528 0.0019 0.0682 -0.0103 0.0062 0.0246 -0.0017 0.0044 0.0104 90 N12 1s 0.0053 0.0094 0.1118 0.1531 0.1006 -1.2193 0.8053 -0.0023 0.0005 -0.0194 91 N12 2px 0.0000 -0.0124 0.0089 0.0126 -0.0013 -0.0610 0.0251 0.0028 -0.0002 0.0067 92 N12 2px 0.0270 -0.0928 -0.0159 0.0224 0.0344 0.0694 0.0231 -0.0090 0.0218 -0.0037 93 N12 2py -0.0040 -0.0033 0.0154 0.0216 0.0124 -0.1060 0.0661 -0.0017 -0.0003 0.0116 94 N12 2py -0.0142 0.0661 -0.0259 0.0438 -0.0184 0.1245 0.0281 -0.0021 0.0378 -0.0056 95 N12 2pz 0.0006 -0.0039 0.0064 0.0387 0.0129 -0.0793 0.0443 0.0003 0.0019 0.0073 96 N12 2pz -0.0011 0.0331 -0.0047 0.0157 0.0069 0.0822 0.0446 -0.0126 -0.0175 0.0303 97 N3 1s 0.0048 0.0191 0.0517 0.0821 -0.0604 -0.5419 -0.8995 0.0023 0.0003 -0.0096 98 N3 2px -0.0036 -0.0111 -0.0057 -0.0091 0.0027 0.0263 0.0349 0.0000 0.0002 -0.0065 99 N3 2px 0.0012 0.0146 0.0166 -0.0233 0.0080 -0.0728 0.0249 -0.0064 -0.0218 0.0036 100 N3 2pz 0.0002 0.0061 0.0052 0.0225 -0.0129 -0.0601 -0.0878 -0.0003 0.0009 0.0035 101 N3 2pz -0.0019 -0.0366 0.0000 0.0095 -0.0097 0.0437 -0.0362 0.0126 -0.0087 0.0148 102 N45 1s -0.0180 0.0640 1.1689 0.0099 -0.8713 0.0921 0.0801 -0.0032 0.0174 0.0016 103 N45 2px -0.0010 0.0059 0.0629 0.0002 -0.0274 0.0032 0.0067 0.0031 -0.0056 -0.0007 104 N45 2px -0.0072 -0.0237 -0.0691 -0.0086 -0.0961 -0.0056 -0.0688 -0.0234 -0.0195 0.0109 105 N45 2py -0.0034 0.0019 0.1104 0.0005 -0.0797 0.0054 0.0016 0.0053 -0.0097 -0.0013 106 N45 2py 0.0085 0.0018 -0.1308 -0.0177 0.0609 -0.0168 0.0643 0.0094 -0.0339 0.0196 107 N45 2pz 0.0019 -0.0024 -0.0793 0.0014 0.0564 -0.0068 -0.0002 -0.0036 0.0069 0.0001 108 N45 2pz -0.0037 0.0176 0.0155 0.0154 0.0445 0.0160 0.0169 -0.0209 0.0144 0.0090 109 N6 1s -0.0135 -0.0590 0.5937 0.0095 0.8541 0.0814 -0.0768 0.0032 0.0087 0.0008 110 N6 2px 0.0009 0.0039 -0.0635 -0.0005 -0.0799 -0.0062 0.0047 0.0061 0.0056 0.0007 111 N6 2px -0.0002 -0.0089 0.0681 0.0086 -0.0090 0.0056 0.0208 -0.0036 0.0195 -0.0111 112 N6 2pz 0.0008 0.0022 -0.0407 0.0003 -0.0558 -0.0054 -0.0001 0.0036 0.0035 0.0001 113 N6 2pz 0.0016 -0.0189 0.0098 0.0085 -0.0400 0.0082 -0.0147 0.0210 0.0072 0.0042 Orbital 111 112 113 Energy 40.6027 55.9885 56.5357 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0000 0.1615 -1.6874 2 FE1 1s 0.0004 0.1430 -1.6363 3 FE1 1s -0.0007 -0.0681 0.9643 4 FE1 1s -0.0009 0.0759 -0.9052 5 FE1 1s 0.0048 0.1288 0.2353 6 FE1 1s 0.0006 -0.0048 -0.0274 7 FE1 2px 1.2463 0.0000 0.0000 8 FE1 2px 0.8098 0.0000 0.0000 9 FE1 2px -0.4433 0.0000 0.0000 10 FE1 2px 0.1153 0.0000 0.0001 11 FE1 2px 0.0421 0.0000 0.0000 12 FE1 2pz -0.0271 0.0008 0.0101 13 FE1 2pz -0.0175 0.0018 0.0177 14 FE1 2pz 0.0095 -0.0058 -0.0373 15 FE1 2pz -0.0068 0.0941 0.3921 16 FE1 2pz -0.0022 -0.0192 0.0151 17 FE1 3d0 -0.0001 0.0031 0.0059 18 FE1 3d0 0.0002 -0.0279 -0.0207 19 FE1 3d0 0.0040 -0.0255 -0.1574 20 FE1 3d1+ -0.0056 0.0000 0.0000 21 FE1 3d1+ 0.0584 0.0000 0.0000 22 FE1 3d1+ -0.0437 0.0000 0.0000 23 FE1 3d2+ 0.0045 0.0000 0.0000 24 FE1 3d2+ -0.0488 0.0000 0.0000 25 FE1 3d2+ 0.0627 0.0000 0.0000 26 FE1 4f0 -0.0001 0.0034 -0.0014 27 FE1 4f1+ -0.0008 0.0000 0.0000 28 FE1 4f2+ 0.0043 0.0000 0.0000 29 FE1 4f3+ 0.0000 0.0006 -0.0040 30 FE2 1s 0.0000 1.6824 0.1686 31 FE2 1s -0.0001 1.6108 0.1767 32 FE2 1s 0.0004 -0.9076 -0.1256 33 FE2 1s -0.0045 0.5468 0.2424 34 FE2 1s -0.0021 -0.3246 -0.0291 35 FE2 1s -0.0009 0.0130 0.0211 36 FE2 2px -0.0075 0.0000 0.0000 37 FE2 2px -0.0056 0.0000 0.0000 38 FE2 2px 0.0067 0.0000 0.0000 39 FE2 2px -0.0760 0.0000 0.0000 40 FE2 2px -0.0267 0.0000 0.0000 41 FE2 2pz 0.0021 0.0128 -0.0027 42 FE2 2pz 0.0015 0.0219 -0.0038 43 FE2 2pz -0.0009 -0.0410 0.0005 44 FE2 2pz -0.0031 0.1681 0.2316 45 FE2 2pz -0.0015 -0.0451 0.0085 46 FE2 3d0 0.0000 -0.0071 -0.0084 47 FE2 3d0 -0.0003 0.0277 0.0559 48 FE2 3d0 -0.0021 0.1226 0.0836 49 FE2 3d1+ 0.0034 0.0000 0.0000 50 FE2 3d1+ -0.0201 0.0000 0.0000 51 FE2 3d1+ -0.0441 0.0000 0.0000 52 FE2 3d2+ 0.0008 0.0000 0.0000 53 FE2 3d2+ -0.0068 0.0000 0.0000 54 FE2 3d2+ 0.0042 0.0000 0.0000 55 FE2 4f0 0.0000 0.0006 0.0031 56 FE2 4f1+ -0.0016 0.0000 0.0000 57 FE2 4f2+ -0.0010 0.0000 0.0000 58 FE2 4f3+ 0.0000 0.0007 -0.0002 59 H1 1s 0.0156 0.0001 0.0037 60 H1 1s 0.0518 -0.0479 0.0372 61 H23 1s -0.0157 0.0002 0.0074 62 H23 1s -0.0505 -0.0957 0.0744 63 O1 1s 0.0280 -0.0273 0.0128 64 O1 1s 0.0144 -0.0573 0.0843 65 O1 2px 0.0232 -0.0086 0.0005 66 O1 2px -0.1193 0.0548 -0.0642 67 O1 2px -0.0493 0.0709 -0.0755 68 O1 2pz -0.0049 -0.0073 -0.0004 69 O1 2pz 0.0262 0.0408 0.0287 70 O1 2pz -0.0602 -0.0653 -0.0451 71 O1 3d0 -0.0014 -0.0052 -0.0065 72 O1 3d1+ -0.0271 -0.0095 0.0006 73 O1 3d2+ 0.0230 -0.0031 -0.0032 74 O23 1s -0.0270 -0.0547 0.0256 75 O23 1s -0.0143 -0.1147 0.1687 76 O23 2px 0.0067 0.0086 -0.0005 77 O23 2px -0.0506 -0.0549 0.0642 78 O23 2px -0.0233 -0.0708 0.0755 79 O23 2py 0.0222 0.0149 -0.0009 80 O23 2py -0.1071 -0.0950 0.1112 81 O23 2py -0.0426 -0.1227 0.1307 82 O23 2pz 0.0048 -0.0146 -0.0007 83 O23 2pz -0.0252 0.0815 0.0575 84 O23 2pz 0.0650 -0.1308 -0.0903 85 O23 3d2- -0.0181 -0.0053 -0.0055 86 O23 3d1- -0.0219 0.0164 -0.0011 87 O23 3d0 0.0015 -0.0104 -0.0130 88 O23 3d1+ -0.0149 0.0095 -0.0006 89 O23 3d2+ 0.0134 0.0031 0.0032 90 N12 1s -0.0013 -0.0010 0.0024 91 N12 2px 0.0026 0.0007 -0.0019 92 N12 2px -0.0118 0.0069 -0.0303 93 N12 2py 0.0057 0.0012 -0.0032 94 N12 2py 0.0172 0.0120 -0.0525 95 N12 2pz 0.0045 0.0010 -0.0052 96 N12 2pz 0.0094 -0.0029 -0.0266 97 N3 1s 0.0019 -0.0005 0.0012 98 N3 2px 0.0067 -0.0007 0.0019 99 N3 2px 0.0087 -0.0069 0.0303 100 N3 2pz -0.0047 0.0005 -0.0026 101 N3 2pz -0.0103 -0.0015 -0.0133 102 N45 1s -0.0011 -0.0018 0.0056 103 N45 2px 0.0012 0.0012 -0.0009 104 N45 2px -0.0112 0.0344 0.0032 105 N45 2py -0.0006 0.0021 -0.0015 106 N45 2py 0.0084 0.0597 0.0056 107 N45 2pz -0.0004 -0.0030 0.0011 108 N45 2pz 0.0079 -0.0155 -0.0069 109 N6 1s 0.0010 -0.0009 0.0028 110 N6 2px 0.0001 -0.0012 0.0009 111 N6 2px 0.0024 -0.0344 -0.0032 112 N6 2pz 0.0004 -0.0015 0.0005 113 N6 2pz -0.0083 -0.0077 -0.0035 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.3284 -2.9367 -1.5259 -0.9043 -0.8749 -0.7799 -0.7660 -0.7090 -0.6927 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1 FE1 2py -0.0001 0.1106 -0.0088 0.0117 -0.0029 0.0023 0.0107 0.0001 0.0030 0.0031 2 FE1 2py -0.0005 0.7314 -0.0609 0.0826 -0.0203 0.0162 0.0757 0.0009 0.0215 0.0225 3 FE1 2py 0.0001 0.3969 -0.0234 0.0373 -0.0153 0.0028 0.0416 0.0025 0.0455 -0.0004 4 FE1 2py -0.0036 0.0067 0.0174 -0.0172 0.0671 -0.0477 -0.0460 -0.0009 0.0044 -0.0036 5 FE1 2py -0.0001 0.0008 -0.0006 -0.0169 -0.0287 0.0474 -0.1114 -0.0133 -0.2725 0.0455 6 FE1 3d2- 0.0002 0.0024 -0.0200 0.0442 -0.0067 0.0846 -0.0005 -0.0039 -0.0183 -0.3982 7 FE1 3d2- 0.0000 0.0005 -0.0103 0.0176 -0.0069 0.0583 -0.0156 -0.0035 -0.0299 -0.1218 8 FE1 3d2- 0.0048 -0.0002 -0.0055 0.0383 0.0409 -0.0103 -0.0287 -0.0053 -0.1405 0.0788 9 FE1 3d1- -0.0002 -0.0003 -0.0208 0.0660 -0.0125 0.0060 -0.0015 -0.0024 -0.0521 -0.5036 10 FE1 3d1- 0.0006 -0.0005 -0.0120 0.0323 -0.0120 0.0055 -0.0138 -0.0027 -0.0592 -0.1625 11 FE1 3d1- -0.0018 0.0005 0.0049 -0.0081 -0.0456 0.0757 -0.0592 -0.0099 -0.2196 0.0541 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0002 0.0034 -0.0006 0.0001 13 FE1 4f2- 0.0000 0.0006 0.0016 -0.0028 0.0003 -0.0027 0.0003 0.0001 -0.0014 -0.0003 14 FE1 4f1- 0.0000 -0.0040 0.0005 -0.0015 0.0001 0.0013 0.0014 -0.0001 -0.0005 0.0005 15 FE2 2py -0.1129 -0.0001 -0.0023 0.0019 -0.0095 -0.0053 -0.0054 0.0002 0.0014 -0.0001 16 FE2 2py -0.7506 -0.0008 -0.0161 0.0136 -0.0688 -0.0386 -0.0391 0.0018 0.0103 -0.0009 17 FE2 2py -0.3812 -0.0004 -0.0035 -0.0028 -0.0460 -0.0079 -0.0112 0.0010 0.0077 -0.0079 18 FE2 2py 0.0030 0.0001 0.0257 -0.0275 0.0860 0.1150 0.0863 -0.0114 -0.0836 0.0090 19 FE2 2py -0.0003 0.0000 -0.0016 0.0320 0.2242 -0.0305 0.0591 0.0011 0.0395 0.0238 20 FE2 3d2- 0.0006 -0.0002 -0.0065 0.0235 0.0625 -0.0155 -0.0563 0.0011 0.0352 -0.3350 21 FE2 3d2- 0.0005 -0.0002 -0.0063 0.0156 0.0567 -0.0079 -0.0339 0.0008 0.0269 -0.0661 22 FE2 3d2- -0.0038 0.0001 -0.0025 0.0143 0.0483 0.0235 -0.0605 -0.0061 -0.0709 0.0489 23 FE2 3d1- 0.0012 0.0000 0.0128 -0.0642 -0.0865 0.0749 0.0435 -0.0032 -0.0112 0.5399 24 FE2 3d1- 0.0015 0.0006 0.0121 -0.0421 -0.0861 0.0479 0.0193 -0.0013 -0.0075 0.1063 25 FE2 3d1- 0.0005 -0.0002 0.0065 -0.0525 -0.1820 0.0848 -0.0191 -0.0107 -0.0689 -0.0452 26 FE2 4f3- 0.0000 0.0000 0.0000 -0.0001 -0.0004 0.0001 -0.0001 0.0009 -0.0001 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0005 0.0003 -0.0012 0.0001 -0.0016 0.0000 0.0009 0.0005 28 FE2 4f1- 0.0001 0.0000 0.0005 -0.0012 0.0006 0.0003 0.0003 0.0000 0.0001 -0.0006 29 H23 1s 0.0001 0.0005 -0.1603 -0.3195 0.0620 -0.0327 0.0315 -0.0015 -0.0385 -0.0624 30 H23 1s -0.0023 0.0020 -0.0184 -0.1496 -0.0841 -0.0404 0.0540 0.0032 0.1219 -0.1157 31 O1 2py -0.0001 0.0015 0.0028 -0.0504 0.0469 0.3567 -0.2509 0.3525 0.1777 0.0077 32 O1 2py -0.0009 0.0016 0.0016 -0.0384 0.0414 0.2872 -0.1928 0.3004 0.1924 -0.0002 33 O1 2py -0.0010 -0.0011 0.0009 -0.0211 -0.0954 0.0426 0.0037 0.0936 0.1894 -0.0592 34 O1 3d2- 0.0002 -0.0009 -0.0004 0.0014 -0.0001 0.0008 -0.0009 0.0029 0.0000 0.0009 35 O1 3d1- 0.0002 0.0005 0.0001 0.0000 -0.0011 -0.0009 0.0006 0.0000 0.0014 -0.0014 36 O23 1s -0.0002 0.0166 0.6254 -0.0999 -0.0009 -0.0444 0.0146 0.0048 0.0060 -0.1014 37 O23 1s 0.0034 -0.0126 -0.7446 0.1584 -0.0628 0.0796 -0.0270 -0.0034 0.1010 0.1866 38 O23 2px 0.0007 -0.0081 0.0192 0.3875 -0.0983 -0.2401 0.1792 0.6236 -0.1636 0.0561 39 O23 2px 0.0010 -0.0032 0.0006 0.3152 -0.0964 -0.1996 0.1384 0.5206 -0.1562 0.0804 40 O23 2px 0.0013 0.0007 0.0104 0.0620 -0.0127 -0.0496 0.0138 0.1433 -0.0761 0.0530 41 O23 2py 0.0008 -0.0110 0.0411 0.5720 -0.0767 0.2315 -0.1751 -0.3603 0.1603 0.1126 42 O23 2py 0.0006 -0.0022 0.0094 0.4688 -0.0887 0.1675 -0.1322 -0.3003 0.1875 0.1387 43 O23 2py -0.0022 -0.0011 0.0209 0.0728 -0.1918 -0.0068 0.0401 -0.0750 0.2684 -0.0261 44 O23 2pz -0.0014 -0.0091 -0.0084 0.0289 -0.0591 0.5047 0.5810 -0.0190 -0.1882 -0.0551 45 O23 2pz -0.0050 -0.0046 0.0002 0.0276 0.0179 0.4017 0.4947 -0.0147 -0.1833 -0.0175 46 O23 2pz -0.0081 0.0013 0.0030 -0.0227 -0.1839 0.1741 -0.0256 -0.0123 -0.2288 0.0304 47 O23 3d2- 0.0005 -0.0010 -0.0226 -0.0145 0.0034 0.0006 0.0018 -0.0039 0.0000 -0.0088 48 O23 3d1- -0.0011 -0.0011 -0.0028 0.0017 0.0024 -0.0008 0.0024 0.0005 0.0024 -0.0084 49 O23 3d0 0.0008 -0.0005 0.0086 0.0145 -0.0045 0.0005 -0.0055 -0.0003 0.0023 0.0069 50 O23 3d1+ -0.0009 -0.0013 -0.0022 0.0011 0.0025 0.0017 0.0014 -0.0006 -0.0004 -0.0032 51 O23 3d2+ -0.0001 -0.0005 0.0125 0.0108 -0.0024 0.0004 -0.0021 -0.0046 0.0003 0.0063 52 N12 1s -0.0001 0.0019 -0.0001 0.0027 0.0006 0.0225 -0.0548 -0.0064 -0.1268 0.0136 53 N12 2px 0.0000 -0.0013 -0.0008 -0.0060 -0.0052 -0.0506 0.1390 0.0209 0.3191 -0.0427 54 N12 2px -0.0016 -0.0010 0.0032 -0.0120 0.0047 -0.0618 0.1453 0.0068 0.3493 -0.0815 55 N12 2py 0.0000 -0.0020 0.0002 -0.0119 -0.0079 -0.0972 0.2313 0.0241 0.5473 -0.0747 56 N12 2py -0.0006 -0.0037 -0.0070 -0.0053 -0.0059 -0.1172 0.2993 0.0394 0.6926 -0.1459 57 N12 2pz 0.0000 -0.0019 -0.0009 -0.0074 -0.0082 -0.0827 0.2013 0.0225 0.4491 -0.0608 58 N12 2pz 0.0004 -0.0021 -0.0020 -0.0040 -0.0038 -0.1014 0.2117 0.0269 0.5597 -0.1170 59 N3 2py 0.0000 0.0001 0.0008 -0.0007 0.0005 -0.0044 -0.0045 0.0029 -0.0026 -0.0004 60 N3 2py 0.0008 -0.0010 -0.0065 0.0082 -0.0052 -0.0033 0.0255 -0.0036 0.0448 -0.0023 61 N45 1s -0.0021 0.0000 -0.0006 0.0249 0.1340 -0.0096 0.0137 0.0003 -0.0042 0.0193 62 N45 2px 0.0014 0.0000 0.0005 -0.0620 -0.3368 0.0192 -0.0370 0.0010 0.0143 -0.0561 63 N45 2px 0.0034 0.0000 0.0017 -0.0557 -0.3121 0.0062 -0.0099 0.0044 0.0330 -0.0712 64 N45 2py 0.0023 0.0000 0.0011 -0.1063 -0.5764 0.0361 -0.0573 -0.0020 0.0212 -0.0961 65 N45 2py 0.0054 -0.0003 -0.0016 -0.1276 -0.7283 0.0398 -0.0827 -0.0035 0.0253 -0.1421 66 N45 2pz -0.0022 0.0000 -0.0006 0.0860 0.4728 -0.0229 0.0485 0.0006 -0.0173 0.0785 67 N45 2pz -0.0015 0.0001 -0.0038 0.0950 0.4805 -0.0695 0.0565 0.0063 0.0119 0.0969 68 N6 2py 0.0000 0.0000 0.0002 0.0007 0.0043 0.0014 0.0034 0.0007 -0.0019 0.0007 69 N6 2py -0.0006 -0.0002 -0.0022 -0.0135 -0.0841 0.0138 -0.0320 -0.0008 -0.0158 -0.0082 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1818 -0.1256 -0.0979 -0.0669 -0.0508 -0.0500 -0.0009 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0005 -0.0003 -0.0034 -0.0017 0.0012 -0.0021 -0.0020 -0.0019 0.0010 0.0016 2 FE1 2py -0.0035 -0.0019 -0.0250 -0.0120 0.0089 -0.0153 -0.0142 -0.0141 0.0070 0.0114 3 FE1 2py -0.0023 -0.0006 -0.0011 0.0070 -0.0074 -0.0093 -0.0134 -0.0050 0.0036 0.0012 4 FE1 2py 0.0041 0.0128 0.0708 -0.3164 0.3582 0.2752 0.5398 0.2887 -0.1568 -0.1445 5 FE1 2py 0.0071 0.0103 -0.0536 -0.1957 -2.1325 0.9864 -0.8344 -1.2054 0.5072 0.4280 6 FE1 3d2- 0.3899 0.5249 0.4450 0.0223 -0.0037 -0.0037 0.0248 0.0130 -0.0060 -0.0133 7 FE1 3d2- 0.1237 0.1646 0.1286 0.0211 -0.0266 -0.0208 -0.0104 -0.0326 0.0153 -0.0508 8 FE1 3d2- 0.0139 0.0051 -0.0406 0.0423 0.2836 0.2612 0.1745 0.8050 -0.3673 0.8288 9 FE1 3d1- -0.4276 -0.3936 0.4306 0.0012 0.0122 0.0091 0.0177 0.0469 -0.0219 -0.0155 10 FE1 3d1- -0.1428 -0.1311 0.1335 0.0225 -0.0197 -0.0008 -0.0156 0.0142 -0.0051 0.0017 11 FE1 3d1- 0.0129 -0.0001 -0.1088 0.0938 0.1484 -0.3090 0.0535 -0.1757 0.0728 -0.7017 12 FE1 4f3- 0.0000 0.0000 -0.0001 -0.0001 -0.0002 0.0002 0.0003 -0.0002 -0.0003 -0.0007 13 FE1 4f2- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0004 0.0006 -0.0003 -0.0014 14 FE1 4f1- 0.0004 0.0005 -0.0010 -0.0003 -0.0003 0.0002 -0.0002 0.0004 -0.0002 0.0004 15 FE2 2py 0.0003 0.0013 -0.0002 -0.0065 0.0003 0.0006 -0.0074 0.0054 -0.0023 0.0089 16 FE2 2py 0.0020 0.0095 -0.0015 -0.0478 0.0021 0.0045 -0.0543 0.0396 -0.0167 0.0656 17 FE2 2py 0.0025 0.0008 -0.0059 -0.0032 -0.0091 0.0030 -0.0162 0.0089 -0.0028 0.0189 18 FE2 2py -0.0079 -0.0288 -0.0419 0.0404 0.2087 0.0100 0.4847 -0.0370 0.0085 -0.4821 19 FE2 2py -0.0001 -0.0041 0.0448 1.5096 0.7603 -1.2012 -1.1656 1.0770 -0.4504 1.1783 20 FE2 3d2- -0.5203 0.5054 -0.4387 0.0196 0.0238 0.0626 0.0169 -0.0194 0.0072 0.0012 21 FE2 3d2- -0.1181 0.1134 -0.0856 0.0145 0.0102 -0.0091 -0.0095 -0.0050 0.0033 0.0159 22 FE2 3d2- 0.0142 -0.0046 -0.0083 -0.1697 -0.2091 0.0663 0.0336 -0.0029 -0.0189 -0.4749 23 FE2 3d1- -0.4475 0.3196 0.4883 0.0220 0.0252 0.0078 -0.0195 -0.0170 0.0070 0.0002 24 FE2 3d1- -0.1000 0.0693 0.0937 -0.0172 0.0139 0.0398 0.0155 0.0126 -0.0057 0.0236 25 FE2 3d1- 0.0146 -0.0227 -0.1085 0.2903 0.0473 -0.2783 -0.0830 0.1587 -0.0787 -0.0589 26 FE2 4f3- 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0003 -0.0002 0.0008 0.0024 -0.0006 27 FE2 4f2- 0.0006 -0.0005 0.0004 0.0008 0.0006 0.0008 0.0016 -0.0018 0.0005 -0.0001 28 FE2 4f1- 0.0007 -0.0001 -0.0005 -0.0005 0.0004 0.0010 -0.0016 0.0011 -0.0004 0.0008 29 H23 1s -0.0064 -0.0114 0.0279 0.0040 0.0133 -0.0227 -0.0407 -0.0600 0.0265 0.0518 30 H23 1s -0.0115 -0.0107 0.0518 -0.1803 0.1457 0.2966 0.7205 0.3525 -0.1488 -0.3652 31 O1 2py -0.0139 -0.0816 -0.0157 -0.0363 0.0618 0.0505 -0.0099 0.0396 -0.0520 0.1066 32 O1 2py -0.0233 -0.0849 -0.0064 -0.0077 0.0268 0.0689 -0.0352 0.0518 -0.0854 0.1752 33 O1 2py -0.0209 -0.0203 0.0158 -0.2250 0.1877 -0.2886 0.3659 -0.4832 0.5029 -1.1964 34 O1 3d2- -0.0023 -0.0032 -0.0011 -0.0016 0.0012 -0.0011 -0.0021 -0.0015 0.0019 -0.0007 35 O1 3d1- 0.0013 0.0013 0.0013 -0.0003 0.0000 0.0034 -0.0028 -0.0010 -0.0018 0.0002 36 O23 1s 0.0013 0.0043 0.0425 -0.0469 0.0436 -0.0413 -0.0754 -0.0490 0.0216 0.0696 37 O23 1s -0.0005 -0.0200 -0.0993 0.2074 -0.2272 0.0595 0.1023 -0.0442 0.0114 -0.2539 38 O23 2px 0.0105 0.0774 -0.0013 0.0124 -0.0193 -0.0923 -0.0342 -0.1530 0.0206 -0.0561 39 O23 2px 0.0216 0.0803 -0.0209 -0.0503 0.0719 -0.0906 0.0457 -0.1943 -0.0044 -0.1000 40 O23 2px 0.0216 0.0167 -0.0194 -0.1834 0.2375 0.8017 1.0950 1.6601 -0.3539 0.1631 41 O23 2py -0.0082 -0.0312 -0.0347 -0.0614 0.0988 -0.0589 -0.0843 -0.1323 0.0880 0.1192 42 O23 2py -0.0075 -0.0323 -0.0487 -0.1258 0.1909 -0.0206 0.0007 -0.1504 0.1163 0.1881 43 O23 2py -0.0064 -0.0115 -0.0063 -0.6647 0.7422 0.8203 2.6606 1.5846 -0.9317 -2.1982 44 O23 2pz -0.0346 -0.0505 -0.1678 -0.1088 -0.0394 0.0255 -0.1139 0.0421 -0.0153 0.1248 45 O23 2pz -0.0355 -0.0513 -0.1645 -0.1949 0.0263 0.0433 -0.1442 0.0688 -0.0207 0.2821 46 O23 2pz 0.0000 -0.0098 -0.1329 -0.4183 -0.7211 0.3116 0.5749 -0.9169 0.3283 -2.2438 47 O23 3d2- -0.0033 -0.0026 0.0088 0.0024 -0.0017 0.0015 0.0043 0.0021 -0.0020 -0.0044 48 O23 3d1- 0.0015 0.0031 0.0080 -0.0040 0.0015 0.0043 0.0020 0.0028 0.0009 0.0042 49 O23 3d0 0.0034 0.0041 -0.0034 -0.0050 0.0021 -0.0040 -0.0056 0.0003 0.0000 0.0008 50 O23 3d1+ -0.0006 0.0002 0.0029 -0.0020 0.0008 -0.0016 0.0043 0.0000 -0.0038 0.0021 51 O23 3d2+ -0.0007 -0.0021 -0.0064 -0.0032 0.0024 -0.0022 -0.0049 -0.0040 0.0000 0.0018 52 N12 1s 0.0028 0.0031 -0.0161 -0.0071 0.0082 -0.0092 -0.0009 -0.0037 0.0017 0.0005 53 N12 2px -0.0044 -0.0032 0.0465 0.0025 0.0354 -0.0244 0.0070 0.0095 -0.0036 -0.0913 54 N12 2px -0.0171 -0.0121 0.0810 0.0131 0.1111 -0.1435 -0.0211 -0.1050 -0.0002 -0.4280 55 N12 2py -0.0147 -0.0128 0.0831 0.0146 0.0107 0.0101 0.0338 0.0358 -0.0161 -0.0400 56 N12 2py -0.0291 -0.0198 0.1573 -0.0118 0.2638 -0.0299 0.2023 0.1583 -0.0468 -0.2292 57 N12 2pz -0.0151 -0.0129 0.0657 0.0027 0.0330 0.0017 0.0336 0.0366 -0.0183 0.0837 58 N12 2pz -0.0210 -0.0134 0.1353 -0.0281 0.2377 0.0312 0.1782 0.2090 -0.0878 0.3913 59 N3 2py -0.0034 -0.0035 0.0013 0.0049 -0.0225 0.0227 0.0094 0.0064 -0.0034 0.0466 60 N3 2py 0.0001 0.0004 0.0075 -0.0119 0.0434 0.0968 0.1159 0.1377 -0.0960 0.2082 61 N45 1s -0.0024 0.0024 0.0215 -0.0361 0.0010 0.0046 -0.0085 0.0207 -0.0081 0.0473 62 N45 2px 0.0046 -0.0024 -0.0596 -0.0532 -0.0881 -0.1320 0.0767 0.1839 0.2697 -0.0173 63 N45 2px 0.0037 -0.0047 -0.0556 -0.1588 -0.2020 -0.4195 0.2328 0.5732 0.8560 0.0107 64 N45 2py 0.0121 -0.0093 -0.1035 0.0856 -0.0182 0.0022 0.2740 -0.2302 -0.0952 0.0488 65 N45 2py 0.0150 -0.0102 -0.1572 0.0401 -0.0756 -0.0227 0.9118 -0.7317 -0.2915 0.0844 66 N45 2pz -0.0129 0.0071 0.0824 -0.0168 -0.0887 -0.2029 0.1842 0.0039 0.0044 0.2368 67 N45 2pz -0.0101 0.0123 0.1282 -0.0446 -0.1732 -0.4441 0.6321 0.0672 -0.0027 1.1201 68 N6 2py 0.0020 -0.0025 0.0001 0.0877 0.0743 0.1287 0.0707 -0.0437 0.2169 0.0386 69 N6 2py 0.0041 -0.0007 -0.0290 0.1565 0.1628 0.4005 0.2564 -0.1293 0.6803 0.0289 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0055 0.0429 0.0464 0.0767 0.0916 0.1007 0.1225 0.2091 0.2233 0.2577 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0004 0.0008 -0.0003 -0.0012 -0.0021 -0.0015 0.0023 0.0134 -0.0018 -0.0027 2 FE1 2py 0.0031 0.0055 -0.0024 -0.0087 -0.0155 -0.0111 0.0168 0.0975 -0.0133 -0.0196 3 FE1 2py -0.0110 0.0095 -0.0221 -0.0036 -0.0197 -0.0105 0.0044 0.0823 -0.0134 -0.0614 4 FE1 2py 0.2456 -0.1965 0.4574 0.2385 0.4239 0.3472 0.1003 -0.9879 0.7654 1.9244 5 FE1 2py 0.5363 -0.4386 1.7168 -0.7418 0.6938 0.0507 0.5603 0.2763 0.5657 -1.1633 6 FE1 3d2- -0.0285 -0.0145 0.0031 0.0387 -0.0137 0.0085 0.0062 0.0439 0.0110 -0.0657 7 FE1 3d2- -0.0369 -0.0152 -0.0029 0.0437 -0.0217 0.0003 -0.0076 -0.0459 0.0270 -0.0843 8 FE1 3d2- 0.1016 0.1804 -0.1051 -0.6412 0.0952 -0.1959 -0.0837 0.0129 -0.2248 0.7152 9 FE1 3d1- 0.0329 0.0050 0.0146 -0.0275 -0.0220 -0.0267 0.0385 0.0243 -0.0024 -0.0953 10 FE1 3d1- 0.0259 0.0151 -0.0077 -0.0410 -0.0189 -0.0335 -0.0209 -0.0460 -0.0140 -0.0533 11 FE1 3d1- -0.2927 -0.2182 0.2242 0.5219 0.1089 0.3423 0.3207 -0.6526 0.1766 -0.2252 12 FE1 4f3- 0.0002 -0.0003 0.0006 -0.0006 -0.0004 0.0022 0.0007 0.0002 0.0007 0.0000 13 FE1 4f2- 0.0021 0.0001 0.0010 0.0005 -0.0008 -0.0008 0.0003 0.0005 0.0026 -0.0021 14 FE1 4f1- -0.0009 -0.0003 0.0000 0.0005 -0.0014 -0.0007 0.0007 -0.0018 0.0003 -0.0017 15 FE2 2py 0.0157 0.0018 -0.0027 0.0142 -0.0045 0.0051 0.0065 0.0017 0.0141 0.0052 16 FE2 2py 0.1162 0.0136 -0.0202 0.1052 -0.0334 0.0380 0.0481 0.0124 0.1054 0.0388 17 FE2 2py 0.0595 0.0010 -0.0036 0.0560 -0.0206 0.0135 0.0268 -0.0020 0.0432 0.0037 18 FE2 2py -1.3027 0.0347 -0.1429 -1.2938 0.1289 -0.5756 -0.5700 0.0941 -0.8773 0.0302 19 FE2 2py 0.0183 0.2875 -0.7273 -0.1561 -0.0146 -0.0239 -0.3384 -0.6860 -1.3845 -0.2589 20 FE2 3d2- 0.0137 0.0020 -0.0175 0.0097 0.0231 0.0088 -0.1040 0.0367 -0.0145 -0.0429 21 FE2 3d2- -0.0075 0.0039 -0.0204 -0.0120 0.0092 -0.0078 -0.0699 -0.0226 0.0062 -0.0040 22 FE2 3d2- -0.1751 -0.2037 0.7859 -0.1037 -0.1463 0.0646 2.3477 -0.4481 0.4557 0.5945 23 FE2 3d1- -0.0007 0.0009 0.0004 -0.0124 0.0077 -0.0058 -0.0402 0.0438 0.0726 0.0187 24 FE2 3d1- 0.0483 0.0074 -0.0374 0.0596 -0.0320 0.0023 -0.0268 0.0288 0.0344 -0.0006 25 FE2 3d1- -0.3511 -0.0448 0.3147 -0.2974 0.2030 0.1850 1.1227 -0.7355 -1.8158 -0.2412 26 FE2 4f3- -0.0002 -0.0002 0.0007 0.0002 0.0005 0.0001 0.0005 -0.0002 0.0003 -0.0002 27 FE2 4f2- -0.0005 -0.0003 0.0007 -0.0007 0.0005 -0.0001 0.0008 -0.0001 -0.0023 0.0004 28 FE2 4f1- 0.0007 0.0005 -0.0012 0.0004 -0.0017 -0.0009 0.0008 -0.0013 0.0015 -0.0002 29 H23 1s -0.0016 0.0002 0.0063 0.0056 0.0751 0.0577 -0.0146 0.1689 -0.0727 0.2044 30 H23 1s 0.0956 0.0521 -0.0393 0.1888 0.1967 0.3133 -0.0280 2.4614 -0.7360 3.4321 31 O1 2py -0.0078 0.0554 0.0739 -0.0249 0.0165 0.0384 -0.0414 0.0626 0.0805 -0.0578 32 O1 2py -0.0294 0.1447 0.1567 -0.0694 0.0272 0.1237 -0.0994 0.0594 0.1402 -0.1776 33 O1 2py 0.1483 -0.8482 -1.3228 1.5694 -0.2902 -0.8111 -0.8120 0.6324 0.2538 0.0334 34 O1 3d2- 0.0049 -0.0043 -0.0042 0.0070 -0.0021 -0.0038 -0.0030 0.0125 0.0081 -0.0017 35 O1 3d1- 0.0054 0.0004 -0.0032 -0.0020 0.0009 0.0047 -0.0087 -0.0027 0.0067 0.0027 36 O23 1s 0.0555 -0.0025 0.0427 0.0065 0.0014 0.0090 0.0236 0.1214 0.0533 0.0595 37 O23 1s -0.2258 -0.0697 0.0556 -0.1647 0.1342 -0.0541 -0.2642 -1.1748 -0.5738 -0.6986 38 O23 2px -0.0560 0.1404 0.0314 -0.0081 -0.0019 0.0866 0.0137 0.0321 -0.1356 0.2140 39 O23 2px -0.1149 0.3471 0.1316 -0.0463 -0.0255 0.2731 0.0448 0.1972 -0.3091 0.7193 40 O23 2px 0.3600 -1.6183 -0.3449 -0.3865 1.0800 -1.5683 1.2540 0.6015 -0.1160 2.2413 41 O23 2py -0.0237 -0.0852 0.0230 -0.0504 0.1469 0.0304 -0.0122 0.1842 -0.0899 0.2672 42 O23 2py -0.0210 -0.2199 0.0772 -0.0919 0.4088 0.0856 0.0012 0.4613 -0.2984 0.9131 43 O23 2py -0.2918 1.1944 -0.7758 1.0435 -1.8355 0.6396 -0.2977 2.2986 0.6396 3.7649 44 O23 2pz 0.0107 0.0642 -0.1715 0.0419 -0.0903 -0.0206 0.0598 -0.0760 0.1055 0.1286 45 O23 2pz 0.0962 0.1514 -0.3933 0.0861 -0.2697 -0.1089 0.0650 -0.1331 0.3124 0.3956 46 O23 2pz 0.6366 -1.3416 3.0061 1.9845 1.7773 2.0475 2.2202 -0.4740 2.3714 -0.2716 47 O23 3d2- 0.0003 0.0055 -0.0007 0.0037 0.0010 0.0086 0.0001 0.0155 -0.0085 0.0148 48 O23 3d1- -0.0033 0.0050 -0.0075 -0.0061 -0.0034 -0.0103 0.0000 0.0044 -0.0073 0.0021 49 O23 3d0 0.0080 0.0015 0.0030 -0.0005 -0.0073 -0.0035 0.0140 -0.0042 0.0063 0.0005 50 O23 3d1+ -0.0073 -0.0026 -0.0025 -0.0074 -0.0103 0.0000 0.0089 0.0056 -0.0112 -0.0021 51 O23 3d2+ 0.0023 0.0091 0.0030 0.0033 -0.0108 0.0040 -0.0062 0.0056 0.0155 -0.0110 52 N12 1s 0.0106 0.0025 0.0083 -0.0154 -0.0028 -0.0089 0.0314 0.0794 -0.0048 -0.0642 53 N12 2px 0.1535 -0.1082 -0.0617 -0.2372 -0.1213 0.1549 -0.0194 0.0021 -0.0307 -0.0090 54 N12 2px 0.4013 -0.2520 -0.1169 -0.7856 -0.5246 0.6836 -0.1724 -0.5821 0.0025 0.3396 55 N12 2py -0.0535 0.1581 -0.1600 0.0637 0.2382 -0.0016 0.0995 0.0084 0.0268 -0.0459 56 N12 2py -0.1115 0.3845 -0.4391 0.3391 0.9940 0.0248 0.3031 -0.7226 0.3766 0.4988 57 N12 2pz -0.1302 -0.1004 0.1192 0.1549 -0.1867 -0.0564 -0.0706 0.0707 -0.0966 -0.0068 58 N12 2pz -0.2924 -0.2299 0.1644 0.5336 -0.8082 -0.3282 -0.7322 -0.2790 -0.2419 0.9073 59 N3 2py -0.1135 -0.0970 -0.1148 0.0227 -0.0022 0.2129 0.0410 0.0044 0.0492 -0.0202 60 N3 2py -0.3116 -0.2361 -0.3011 0.0410 0.0192 0.8662 0.1757 0.1475 0.2342 -0.0690 61 N45 1s 0.0529 0.0120 -0.0189 0.0370 0.0077 0.0297 -0.0087 -0.0268 -0.0949 -0.0266 62 N45 2px -0.0509 0.0522 0.0578 -0.0398 0.0290 0.0736 -0.1198 0.0279 -0.0233 -0.0226 63 N45 2px -0.2914 0.2477 0.0012 -0.3315 0.1359 0.0921 -1.2217 0.3463 0.4235 -0.0734 64 N45 2py 0.0114 -0.0258 -0.0245 -0.0325 0.0036 -0.0568 0.0218 0.0054 -0.0540 -0.0221 65 N45 2py -0.2141 -0.0967 -0.1065 -0.4317 -0.0513 -0.4227 0.0855 0.0766 0.5090 0.2057 66 N45 2pz 0.0984 0.0392 -0.0484 -0.0391 -0.0107 -0.0216 -0.0137 -0.0377 0.1628 0.0274 67 N45 2pz 0.7627 0.2256 -0.4451 0.2416 -0.0709 0.0479 -0.6239 0.0419 0.1717 -0.1099 68 N6 2py 0.0219 0.0610 0.0012 -0.0084 -0.0784 0.0122 0.0967 -0.0239 0.0025 -0.0005 69 N6 2py 0.0350 0.1975 0.1756 -0.0303 -0.3540 0.0785 1.0407 -0.2666 -0.0877 0.1472 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2984 0.4040 0.6695 0.7872 0.8552 0.9348 1.0651 1.1770 1.1865 1.1886 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0035 -0.0140 0.0018 -0.0030 -0.0213 0.0016 -0.0004 0.0095 0.0053 0.0037 2 FE1 2py -0.0253 -0.1019 0.0132 -0.0222 -0.1594 0.0122 -0.0027 0.0724 0.0406 0.0283 3 FE1 2py -0.0318 -0.1679 -0.0067 0.0231 0.0718 -0.0051 0.0031 -0.0432 -0.0222 -0.0158 4 FE1 2py 0.5361 2.7676 0.3514 -0.2087 0.1014 0.2064 -0.1700 0.1612 0.9837 0.6794 5 FE1 2py 0.1171 0.8639 -0.2462 0.2922 0.7779 -0.0381 -0.3202 0.0571 -0.3295 -0.2314 6 FE1 3d2- -0.0736 -0.0110 -0.0256 -0.0152 0.0107 -0.1046 -0.4563 -0.0186 0.1523 0.1053 7 FE1 3d2- -0.1364 -0.0144 0.0621 -0.0436 -0.2259 0.1797 1.0545 -0.0119 -0.4373 -0.3031 8 FE1 3d2- 3.1728 -1.9783 0.1860 -0.2187 0.3051 -0.2315 -1.3962 -0.4296 -0.0534 -0.0432 9 FE1 3d1- 0.0661 -0.0355 -0.0023 0.1205 0.0942 0.1134 0.3332 0.1103 0.1468 0.1020 10 FE1 3d1- 0.1107 -0.0391 0.0323 -0.2971 -0.4348 -0.2249 -0.6182 -0.3249 -0.4670 -0.3234 11 FE1 3d1- -2.8393 -1.8167 -0.1627 0.1747 0.8165 0.2974 0.8379 0.5068 -0.1757 -0.1185 12 FE1 4f3- -0.0008 -0.0004 0.0000 0.0000 0.0006 0.0003 0.0002 0.0004 -0.0007 0.0013 13 FE1 4f2- 0.0001 -0.0072 0.0003 -0.0015 0.0003 -0.0008 0.0007 -0.0022 -0.0013 -0.0009 14 FE1 4f1- -0.0010 -0.0013 0.0020 0.0024 0.0008 0.0036 -0.0009 0.0000 0.0001 0.0001 15 FE2 2py -0.0009 0.0100 -0.0160 0.0031 -0.0031 0.0114 0.0003 0.0060 0.0045 0.0029 16 FE2 2py -0.0066 0.0747 -0.1213 0.0233 -0.0233 0.0871 0.0019 0.0464 0.0347 0.0225 17 FE2 2py 0.0059 0.0361 0.0909 -0.0176 0.0175 -0.0529 0.0076 -0.0345 -0.0278 -0.0182 18 FE2 2py -0.2810 -1.6276 -0.5546 0.1478 0.0566 -0.1015 -0.0766 -0.0231 0.0701 0.0537 19 FE2 2py 0.0041 -0.5769 0.4617 -0.4227 -0.0622 -0.3436 -0.0374 -0.2422 -0.2545 -0.1647 20 FE2 3d2- 0.0009 0.0235 0.0572 -0.4234 0.1435 0.2934 -0.0383 0.0771 0.0008 0.0003 21 FE2 3d2- 0.0228 -0.0251 -0.2675 1.0036 -0.3885 -0.6502 0.0957 -0.1892 -0.0011 -0.0004 22 FE2 3d2- -0.9746 -0.1933 0.3047 -1.0332 0.7107 0.4716 0.0165 0.8142 0.0332 0.0196 23 FE2 3d1- 0.0086 -0.0310 -0.2360 -0.2703 0.0877 -0.3457 0.1478 0.0605 0.0225 0.0162 24 FE2 3d1- 0.0054 0.0595 0.7362 0.6031 -0.1459 0.7350 -0.3553 -0.1677 -0.0522 -0.0378 25 FE2 3d1- -1.1833 -1.4885 -1.0183 -0.6641 0.2941 -0.2734 0.2646 0.6271 -0.0485 -0.0317 26 FE2 4f3- -0.0004 0.0000 -0.0004 0.0000 0.0002 0.0000 0.0002 0.0004 0.0017 -0.0029 27 FE2 4f2- 0.0016 -0.0009 -0.0030 0.0008 0.0003 -0.0010 -0.0002 0.0030 0.0020 0.0016 28 FE2 4f1- 0.0017 0.0027 0.0025 0.0001 0.0008 0.0016 0.0020 0.0020 -0.0015 -0.0010 29 H23 1s -0.0693 0.0590 -0.1497 -0.0651 -0.2391 -0.1141 -0.0196 0.0933 -1.0621 -0.7313 30 H23 1s -0.8030 0.4801 0.0748 0.3098 0.1899 0.4915 0.3107 0.2288 2.9641 2.0514 31 O1 2py -0.1173 0.0015 -0.0145 -0.1497 -0.1522 -0.0343 -0.0410 -0.0198 0.0939 -0.0121 32 O1 2py -0.4054 -0.0518 0.0644 0.1518 0.1288 -0.0016 -0.0575 -0.0307 -0.1415 -0.0196 33 O1 2py -0.7666 0.4455 -0.1658 0.4912 -0.6692 0.1608 0.7240 0.0190 0.1185 0.1799 34 O1 3d2- -0.0085 -0.0165 -0.0047 -0.0287 -0.0126 -0.0188 -0.0731 -0.0084 -0.0020 0.0058 35 O1 3d1- 0.0030 0.0008 -0.0115 -0.0117 0.0357 0.0062 0.0330 -0.0104 -0.0226 -0.0057 36 O23 1s -0.0317 -0.0911 -0.0060 -0.0279 -0.0620 -0.1651 0.0783 -0.0099 -0.1211 -0.0820 37 O23 1s 0.0763 2.0570 -0.4618 0.0088 -0.1696 -0.2560 0.0121 0.1640 0.1163 0.0849 38 O23 2px 0.0932 0.0122 0.0673 0.1686 0.1529 0.1482 0.0490 -0.0440 -0.2382 -0.2865 39 O23 2px 0.3924 0.3442 -0.0927 -0.0564 0.0332 0.0274 -0.0575 0.2510 0.6480 0.5674 40 O23 2px 0.6386 -1.0334 0.2906 -0.4819 0.4811 0.2596 -0.6273 0.0831 0.8055 0.7310 41 O23 2py -0.0681 0.0030 0.0868 -0.0096 -0.0313 0.1856 -0.0062 -0.1034 -0.4130 -0.2110 42 O23 2py -0.1324 0.4909 -0.0352 0.2029 0.3065 0.0439 -0.2045 0.3597 1.0233 0.6357 43 O23 2py -0.4366 -0.8076 0.1997 0.1717 -0.5043 0.7885 0.3562 0.1707 1.9170 1.2265 44 O23 2pz -0.0775 0.1859 -0.0761 0.0158 0.1525 -0.3707 0.0173 -0.0992 -0.0242 -0.0170 45 O23 2pz -0.1851 0.7379 0.0730 0.0065 0.0802 0.1340 -0.2011 0.2252 0.4479 0.3110 46 O23 2pz -2.2170 0.6132 -0.2081 -0.0706 1.0225 0.6795 0.9059 0.8378 -0.2753 -0.2013 47 O23 3d2- -0.0019 0.0172 -0.0413 -0.0281 -0.0314 -0.0481 -0.0442 0.0260 -0.1081 -0.0816 48 O23 3d1- -0.0038 0.0043 0.0389 0.0124 0.0037 0.0916 0.0226 0.0068 -0.0030 -0.0117 49 O23 3d0 0.0225 -0.0109 -0.0068 0.0153 -0.0021 -0.0260 0.0986 0.0155 0.0901 0.0621 50 O23 3d1+ -0.0055 0.0015 0.0358 0.0207 -0.0388 0.0459 -0.0248 0.0157 0.0091 0.0233 51 O23 3d2+ -0.0088 -0.0281 0.0188 -0.0165 0.0035 0.0067 -0.0578 -0.0250 0.0708 0.0367 52 N12 1s 0.0183 0.0817 0.0146 -0.0371 -0.1513 -0.0046 0.0258 -0.0013 0.0087 0.0062 53 N12 2px -0.0833 0.0279 -0.0572 0.1321 0.4975 0.0104 0.0251 0.0963 -0.0329 -0.1835 54 N12 2px -1.4125 0.5299 0.0868 -0.1894 -0.4758 0.0483 0.3449 0.0894 0.1576 0.1650 55 N12 2py -0.0055 0.0501 -0.0677 0.1470 0.6520 0.0170 -0.1029 -0.0310 -0.1426 -0.0112 56 N12 2py -0.0092 -0.0720 0.2718 -0.5097 -1.0934 0.0258 0.2168 -0.0130 -0.0078 -0.0336 57 N12 2pz 0.0593 0.0811 -0.1353 0.1713 0.5442 -0.0437 -0.1814 -0.1496 -0.1501 -0.0994 58 N12 2pz 1.2643 0.5824 0.1572 -0.3247 -1.0303 -0.0689 -0.0181 -0.1081 0.2393 0.1630 59 N3 2py 0.0714 0.0051 0.0164 -0.0391 -0.1032 0.0007 -0.0660 -0.0938 0.0716 -0.0299 60 N3 2py 1.2298 -0.4835 0.0639 -0.0908 -0.1392 -0.0278 -0.1947 -0.0904 -0.1731 -0.1010 61 N45 1s -0.0191 -0.0334 -0.1449 0.0174 -0.0293 0.0428 -0.0047 0.0122 0.0065 0.0031 62 N45 2px 0.0423 0.0346 0.4630 0.0278 0.0534 -0.3449 -0.0430 0.7195 -0.5704 0.7801 63 N45 2px 0.5197 0.1319 -0.5550 0.4089 -0.2615 0.0325 0.0084 -0.7423 0.4861 -0.5480 64 N45 2py 0.0134 -0.0232 0.5296 -0.0861 0.1273 -0.4300 0.0099 0.0931 0.0256 -0.6509 65 N45 2py 0.0790 -0.1849 -1.2757 0.2596 -0.2205 0.1727 0.0213 0.0266 0.1090 0.5725 66 N45 2pz 0.0101 -0.0204 -0.5164 0.1708 -0.1129 0.3652 -0.2750 0.7626 -0.2684 -0.1752 67 N45 2pz 0.4764 0.5003 1.0991 -0.0288 0.0334 -0.1568 0.0118 -0.8207 0.1317 0.0837 68 N6 2py -0.0317 -0.0365 -0.1318 -0.0650 0.0192 0.0833 0.0452 -0.5658 -0.4453 0.3896 69 N6 2py -0.4137 -0.1993 -0.1556 -0.2241 0.1161 0.0591 0.0017 0.6468 0.3456 -0.2842 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2260 1.2717 1.2745 1.3224 1.3477 1.3538 1.3721 1.4796 1.5195 2.1317 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0045 -0.0141 -0.0308 -0.0034 -0.0074 0.0066 0.0161 0.0091 -0.0348 -0.0437 2 FE1 2py -0.0345 -0.1076 -0.2355 -0.0263 -0.0568 0.0502 0.1236 0.0698 -0.2684 -0.3450 3 FE1 2py 0.0302 0.0836 0.1831 0.0277 0.0385 -0.0338 -0.0736 -0.1032 0.1643 0.4286 4 FE1 2py -0.7208 -0.5749 -1.2732 -0.1888 -0.1470 0.1603 0.2453 -0.3873 0.1608 -1.0110 5 FE1 2py 0.1809 -0.0672 -0.1905 -0.3334 -0.2802 0.1755 -0.0052 0.3204 -0.1364 -0.2304 6 FE1 3d2- -0.0519 -0.0688 -0.1439 0.0482 -0.0771 0.0332 0.0455 0.1734 0.2197 -0.0109 7 FE1 3d2- 0.1946 0.3064 0.6649 -0.0192 0.3150 -0.1745 -0.2193 -0.3429 -0.4095 0.0880 8 FE1 3d2- 0.3226 -0.4226 -0.7923 0.5619 0.6150 -0.3530 0.1891 0.8216 -0.4081 0.3355 9 FE1 3d1- -0.1468 -0.0832 -0.1857 -0.0771 -0.0786 0.0638 0.0842 0.2503 0.2086 -0.0233 10 FE1 3d1- 0.4388 0.3570 0.7894 0.2717 0.1837 -0.1865 -0.3023 -0.6153 -0.2804 0.1427 11 FE1 3d1- -0.0161 0.2551 0.5092 -0.5999 -0.2771 0.2979 0.3010 0.3034 0.1022 0.1605 12 FE1 4f3- 0.0000 0.0122 -0.0053 -0.0003 0.0000 -0.0011 0.0008 0.0003 0.0000 -0.0005 13 FE1 4f2- 0.0021 0.0036 0.0085 -0.0017 0.0096 -0.0047 -0.0073 -0.0067 0.0010 0.0089 14 FE1 4f1- 0.0003 0.0009 0.0019 -0.0006 0.0004 -0.0010 -0.0057 -0.0089 0.0094 -0.0002 15 FE2 2py 0.0011 -0.0064 -0.0148 0.0060 -0.0065 0.0039 0.0145 -0.0036 -0.0211 0.1322 16 FE2 2py 0.0086 -0.0494 -0.1150 0.0469 -0.0511 0.0305 0.1131 -0.0280 -0.1655 1.0663 17 FE2 2py -0.0069 0.0387 0.0890 -0.0526 0.0348 -0.0217 -0.1133 -0.0202 0.2138 -1.3199 18 FE2 2py 0.0965 0.1686 0.3974 -0.0057 0.1104 -0.0562 -0.0186 0.5490 -0.4992 1.2341 19 FE2 2py -0.3140 -0.0539 -0.1232 0.1129 -0.1468 0.0545 0.0654 -0.0778 0.0610 0.3818 20 FE2 3d2- 0.0145 0.0055 0.0105 0.0024 -0.0351 0.0242 0.0562 0.0667 -0.0295 0.0023 21 FE2 3d2- -0.0117 0.0104 0.0260 0.0018 0.0942 -0.0755 -0.2009 -0.2186 0.1435 0.0017 22 FE2 3d2- 0.0454 -0.0410 -0.0905 -0.4836 0.0290 0.1634 0.3825 0.0115 -0.0584 -0.3112 23 FE2 3d1- -0.0188 0.0114 0.0212 -0.0224 -0.0512 0.0227 -0.0257 -0.0609 0.1077 -0.0001 24 FE2 3d1- 0.0200 -0.0498 -0.0998 0.0823 0.1199 -0.0480 0.1315 0.2355 -0.4133 0.0012 25 FE2 3d1- 0.1261 0.2460 0.5460 -0.3099 0.0690 0.0340 0.0034 0.3252 -0.0878 0.5626 26 FE2 4f3- -0.0001 0.0040 -0.0015 0.0001 0.0004 0.0006 0.0001 0.0003 0.0000 -0.0002 27 FE2 4f2- 0.0033 0.0007 0.0017 0.0024 -0.0031 0.0013 0.0035 0.0106 -0.0097 0.0040 28 FE2 4f1- -0.0025 -0.0003 -0.0008 -0.0014 -0.0019 0.0007 -0.0028 -0.0053 0.0146 -0.0065 29 H23 1s 0.3509 -0.4397 -0.9924 -0.2334 -0.2295 0.1893 0.3283 0.3952 -0.0980 0.0435 30 H23 1s -1.4229 0.3612 0.8385 0.2880 0.2209 -0.1667 -0.2319 -1.0055 -1.1698 -0.4842 31 O1 2py -0.0820 -0.6318 0.0417 -0.1637 0.5892 -0.3619 -0.1798 0.1415 0.0162 0.0465 32 O1 2py 0.1399 0.8998 0.0597 0.2243 -0.9443 0.5582 0.2738 -0.2672 0.0600 -0.0907 33 O1 2py -0.1717 -0.3108 0.6877 0.1171 0.2790 -0.1077 -0.5153 -0.3280 0.2175 -0.1006 34 O1 3d2- 0.0168 0.0169 0.0151 0.0304 -0.0451 0.0238 0.0055 -0.0342 0.0002 -0.2105 35 O1 3d1- 0.0015 0.0074 0.0037 -0.0397 0.0185 -0.0306 -0.0026 -0.0333 -0.0216 -0.1808 36 O23 1s 0.1141 0.0449 0.0769 -0.0232 -0.1399 0.0455 -0.0840 0.0891 -0.0196 0.4029 37 O23 1s -0.2515 -0.3164 -0.7491 -0.2602 -0.4315 0.2164 -0.1021 0.4097 0.7866 0.4252 38 O23 2px 0.1624 -0.7407 0.7218 0.0313 -0.6422 0.0804 0.0487 0.0272 0.5623 -0.0052 39 O23 2px -0.5041 0.6368 -1.7107 -0.1516 0.8743 -0.0577 0.1297 0.2947 -0.8951 -0.0558 40 O23 2px -0.1673 -0.9213 0.4172 0.1166 0.1312 0.1942 0.2242 0.0299 -0.4335 -0.0863 41 O23 2py 0.1394 0.5666 -0.1112 -0.1016 0.3842 -0.0974 -0.3720 0.3464 1.0134 0.0799 42 O23 2py -0.6215 -1.2381 -0.9199 -0.0440 -0.7998 0.3605 0.9021 -0.0459 -1.4424 -0.2685 43 O23 2py -0.6323 0.8905 0.6673 0.3590 0.6054 -0.5338 -0.5076 -0.6042 -0.2850 -0.3724 44 O23 2pz 0.1091 0.2088 0.4740 0.2807 0.0474 -0.0633 0.1513 1.2013 -0.3713 0.0342 45 O23 2pz -0.3961 -0.5348 -1.2109 -0.5490 -0.3171 0.2533 -0.1131 -1.8389 0.9945 -0.3991 46 O23 2pz -0.1688 0.3236 0.6632 -0.2409 -0.0363 0.2280 0.8633 0.7258 -0.0715 -1.2340 47 O23 3d2- 0.0375 -0.0850 -0.1672 -0.0221 -0.0468 0.0242 0.0634 0.0237 -0.0826 -0.3598 48 O23 3d1- 0.0044 -0.0043 0.0031 -0.0141 0.0356 0.0191 0.0165 0.1230 -0.1809 -0.3369 49 O23 3d0 -0.0417 0.0318 0.0742 -0.0027 0.0433 -0.0274 -0.0591 -0.0378 0.0689 -0.2726 50 O23 3d1+ 0.0006 0.0038 -0.0086 0.0203 -0.0353 -0.0383 0.0298 0.1067 -0.0781 0.0080 51 O23 3d2+ -0.0029 0.0413 0.1261 0.0416 -0.0368 -0.0120 -0.0245 -0.0535 0.0469 -0.0314 52 N12 1s -0.0029 0.0176 0.0368 0.0307 -0.0202 0.0041 0.0067 -0.0080 0.0175 0.0011 53 N12 2px 0.1762 -0.2473 -0.1211 0.8288 0.5329 0.6418 -0.2236 -0.1364 -0.0274 -0.0427 54 N12 2px -0.2059 0.3548 0.3260 -0.7149 -0.6559 -0.3815 0.1758 -0.3132 0.1478 -0.0267 55 N12 2py 0.0670 0.0119 -0.2047 -0.1846 -0.3597 -0.5924 -0.7272 0.0053 -0.3125 0.0042 56 N12 2py 0.0513 0.1319 0.5205 0.3622 0.3311 0.4234 0.6725 -0.3057 0.2274 -0.0565 57 N12 2pz -0.0118 0.1185 0.2589 -0.6721 0.4418 0.1119 0.7445 -0.1716 -0.0169 -0.0071 58 N12 2pz -0.0447 -0.1249 -0.2467 0.7656 -0.0931 -0.2678 -0.7278 -0.0930 -0.0968 -0.0696 59 N3 2py -0.1093 -0.0283 0.1056 -0.4944 -0.0224 0.6514 -0.4718 0.1366 -0.1471 0.0402 60 N3 2py 0.1945 0.0091 -0.1277 0.5520 0.2493 -0.6330 0.4191 0.1064 -0.0019 -0.0074 61 N45 1s 0.0187 0.0110 0.0239 0.0016 0.0034 -0.0041 -0.0109 0.0055 0.0018 -0.0012 62 N45 2px 0.1049 -0.0863 0.1070 -0.1022 0.0820 0.0920 -0.0419 -0.0288 0.0194 0.0571 63 N45 2px -0.0364 0.1465 -0.0386 0.2626 -0.1105 -0.1462 -0.0760 0.0461 0.0117 0.0468 64 N45 2py -0.8378 0.0750 -0.0149 0.0925 -0.0415 -0.0608 0.0137 -0.0623 0.0012 0.0937 65 N45 2py 0.8735 -0.0339 0.1478 -0.1407 0.0792 0.0369 -0.1412 0.0042 0.1231 -0.1086 66 N45 2pz -0.6391 0.1269 0.2769 0.0772 0.0520 -0.0483 -0.0657 0.0479 -0.0711 -0.0599 67 N45 2pz 0.3999 -0.2322 -0.5218 0.0615 -0.1784 0.0833 0.1147 -0.1947 0.1338 -0.1580 68 N6 2py -0.4843 -0.0833 -0.0166 0.1729 -0.0223 0.0480 0.0113 -0.0064 -0.0184 -0.0018 69 N6 2py 0.4467 0.0936 0.0033 -0.3352 0.0631 -0.0255 0.0306 -0.0376 0.0546 -0.0968 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.1777 2.2408 2.2921 2.3382 2.3756 2.5024 2.6789 2.7977 3.4201 4.8788 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0566 -0.0014 -0.0004 0.0489 -0.0360 0.0137 0.0042 -0.0953 -0.0840 0.0000 2 FE1 2py -0.4476 -0.0112 -0.0035 0.3905 -0.2874 0.1106 0.0339 -0.7757 -0.7033 0.0004 3 FE1 2py 0.5894 0.0144 0.0045 -0.4928 0.3675 -0.1030 -0.0515 1.0346 0.8646 -0.0007 4 FE1 2py -0.1367 -0.0174 -0.0161 1.0511 -0.5919 -0.2445 1.2865 -1.1653 1.6144 0.0019 5 FE1 2py -0.1019 -0.0037 -0.0029 0.2021 -0.0965 -0.0389 0.2675 -0.1948 0.1221 0.0035 6 FE1 3d2- -0.0294 -0.0019 0.0012 0.0325 -0.0631 0.0909 0.0085 0.0774 0.0287 -0.0001 7 FE1 3d2- 0.0576 0.0074 -0.0015 -0.2268 0.2460 -0.2735 -0.1807 -0.3033 -0.5381 0.0003 8 FE1 3d2- 0.1122 0.0075 0.0071 -0.4703 0.2105 -0.2453 -0.2876 0.7965 -0.4586 -0.0036 9 FE1 3d1- 0.0097 0.0014 0.0011 -0.0610 -0.0017 -0.0664 -0.0136 -0.0426 0.0832 0.0002 10 FE1 3d1- -0.0916 -0.0030 -0.0006 0.0607 0.0148 0.1967 -0.1250 0.0927 -0.7739 -0.0006 11 FE1 3d1- -0.1031 0.0057 0.0051 -0.4158 0.2831 0.1688 -0.6755 0.4342 -0.4319 0.0026 12 FE1 4f3- 0.0002 -0.0268 0.0147 -0.0001 0.0005 -0.0003 -0.0005 0.0002 -0.0004 0.0038 13 FE1 4f2- 0.0065 0.0005 0.0001 -0.0241 0.0229 -0.0168 0.0056 -0.0092 -0.1298 -0.0001 14 FE1 4f1- -0.0159 -0.0003 -0.0001 0.0075 -0.0018 0.0049 0.0191 0.0135 -0.0162 0.0000 15 FE2 2py -0.0727 0.0001 0.0018 -0.0419 -0.0057 0.0242 -0.0035 -0.0116 -0.0043 0.0000 16 FE2 2py -0.5881 0.0005 0.0146 -0.3412 -0.0472 0.1978 -0.0288 -0.0965 -0.0375 -0.0001 17 FE2 2py 0.6952 -0.0012 -0.0185 0.4483 0.0340 -0.2861 0.0221 0.1452 0.0374 0.0002 18 FE2 2py -0.2053 0.0098 0.0193 -0.7365 0.3048 0.4659 -0.1777 0.1098 -0.1446 -0.0010 19 FE2 2py -0.0311 0.0023 0.0053 -0.1846 0.0679 0.1255 0.0313 0.0467 -0.0238 -0.0034 20 FE2 3d2- 0.0365 0.0004 -0.0010 0.0134 0.0506 0.0364 0.0179 -0.0098 0.0086 0.0000 21 FE2 3d2- -0.1416 -0.0021 0.0021 -0.0023 -0.1463 -0.1028 -0.0670 0.0100 -0.0465 -0.0002 22 FE2 3d2- 0.1334 0.0037 0.0039 -0.2070 -0.0482 -0.0756 -0.0837 0.1683 -0.0524 0.0035 23 FE2 3d1- -0.0823 -0.0019 0.0002 0.0405 -0.0820 -0.0703 -0.0310 0.0381 -0.0293 0.0001 24 FE2 3d1- 0.3028 0.0065 -0.0014 -0.1166 0.2880 0.1993 0.1036 -0.0483 0.1048 -0.0005 25 FE2 3d1- -0.1091 0.0058 0.0162 -0.5267 -0.0264 0.1999 -0.1456 0.0860 -0.1383 0.0003 26 FE2 4f3- -0.0001 -0.0008 -0.0006 0.0000 -0.0001 0.0000 0.0001 -0.0002 0.0000 -1.0000 27 FE2 4f2- 0.0095 0.0001 0.0000 -0.0010 0.0055 0.0078 0.0119 -0.0055 0.0252 -0.0051 28 FE2 4f1- -0.0118 -0.0002 0.0000 0.0048 -0.0088 -0.0086 -0.0108 -0.0045 -0.0173 -0.0106 29 H23 1s 0.3664 0.0083 0.0025 -0.2256 0.2022 -0.1620 1.0267 0.7289 -0.5003 -0.0001 30 H23 1s 0.2794 0.0060 -0.0033 -0.2352 0.1582 -0.3234 -0.7505 0.4334 0.3216 -0.0015 31 O1 2py 0.0065 0.0106 0.0027 -0.0380 0.0068 -0.0524 0.0424 -0.0622 0.0627 -0.0038 32 O1 2py -0.0391 -0.0013 -0.0053 0.0863 -0.0028 0.1770 -0.1698 0.2350 -0.2290 0.0068 33 O1 2py 0.1053 -0.1234 0.0265 0.1916 -0.0036 0.0196 -0.1660 -0.1454 0.0076 -0.0020 34 O1 3d2- -0.1918 0.5843 0.0547 -0.5129 0.1522 -0.3668 0.2089 -0.3435 0.1984 -0.0004 35 O1 3d1- 0.0829 -0.0435 0.5953 -0.4197 -0.4709 0.4680 0.0174 0.0514 0.0085 -0.0003 36 O23 1s 0.3568 -0.0103 -0.0083 0.9614 -0.3751 0.6912 1.3918 -1.3990 2.1545 0.0002 37 O23 1s 0.0940 -0.0263 -0.0109 1.8131 -1.0274 1.1021 2.7474 -2.9481 4.2842 0.0013 38 O23 2px -0.2169 0.0127 0.0041 0.0671 -0.0969 0.0722 -0.1269 -0.0764 -0.1595 -0.0061 39 O23 2px 0.5582 0.0139 -0.0055 -0.1919 0.1848 -0.2702 0.6797 0.2352 0.8347 0.0107 40 O23 2px 0.0771 -0.2075 0.0596 -0.3278 0.0930 -0.1784 -0.3910 0.4963 -0.1473 -0.0043 41 O23 2py -0.3638 -0.0144 0.0007 0.0395 -0.1538 0.0183 -0.1356 -0.2568 -0.1524 0.0040 42 O23 2py 0.8928 0.0117 0.0005 -0.1621 0.3118 -0.1114 0.8407 0.8772 0.9902 -0.0073 43 O23 2py 0.3333 0.1268 -0.0371 -0.1652 0.1488 -0.2721 -1.0126 0.5698 -0.2431 0.0002 44 O23 2pz 0.0930 0.0038 0.0021 -0.1523 0.1144 0.0729 -0.0675 -0.0481 -0.1553 0.0002 45 O23 2pz -0.1501 -0.0128 -0.0098 0.5953 -0.4213 -0.1843 0.3724 0.0782 0.9053 -0.0004 46 O23 2pz -0.0763 -0.0052 -0.0093 0.3404 -0.2081 -0.2273 -0.0740 -0.1920 -0.0536 0.0111 47 O23 3d2- -0.3683 -0.5753 -0.0498 -0.2401 0.4349 0.2051 -0.7863 -0.3610 0.8059 0.0006 48 O23 3d1- -0.6450 0.0348 -0.5624 0.0348 -0.7696 -0.1009 0.1643 0.6341 0.5177 0.0006 49 O23 3d0 -0.4813 -0.0047 -0.0079 -0.0014 0.7601 0.7156 0.7276 0.3925 -0.2263 -0.0001 50 O23 3d1+ -0.4618 -0.0932 0.9798 0.5484 0.1350 -0.6103 0.0714 0.3061 0.2887 -0.0006 51 O23 3d2+ 0.0122 -0.9895 -0.0718 -0.4879 -0.0692 -0.5462 0.6961 -0.1922 -0.2358 0.0009 52 N12 1s 0.0013 0.0001 0.0000 -0.0012 0.0016 -0.0025 0.0004 -0.0028 -0.0042 0.0000 53 N12 2px -0.0290 -0.0196 0.0587 0.0495 -0.0127 -0.0133 0.0313 -0.0429 -0.0201 0.0005 54 N12 2px -0.0626 0.0542 -0.1138 0.1123 -0.0563 0.1483 0.0997 -0.2373 0.1684 -0.0007 55 N12 2py -0.0528 0.0101 -0.0358 0.0294 0.0312 -0.0307 0.0125 -0.0581 -0.0656 -0.0003 56 N12 2py 0.0694 -0.0320 0.0658 -0.0177 -0.0408 0.0229 0.0084 0.0010 -0.0983 0.0011 57 N12 2pz -0.0741 -0.0013 -0.0026 0.0748 0.0365 -0.0345 0.0461 -0.0776 -0.0164 0.0002 58 N12 2pz 0.1317 -0.0002 0.0005 0.0688 -0.1440 -0.0774 0.2077 -0.1723 0.1240 -0.0020 59 N3 2py -0.0008 -0.0103 0.0352 -0.0270 0.0288 -0.0042 -0.0212 0.0083 -0.0153 0.0003 60 N3 2py 0.0875 0.0352 -0.0644 -0.1075 0.0245 -0.1165 -0.0818 0.2058 -0.1954 -0.0013 61 N45 1s -0.0027 0.0000 0.0001 -0.0015 -0.0009 -0.0018 -0.0020 0.0037 -0.0038 -0.0038 62 N45 2px -0.0369 -0.0109 -0.0086 -0.0417 -0.0221 -0.0037 -0.0176 0.0125 -0.0144 -0.0054 63 N45 2px -0.0822 0.0272 0.0134 0.1547 0.0255 0.0061 0.0331 -0.0685 0.0247 0.0159 64 N45 2py -0.0855 0.0061 0.0075 -0.0286 -0.0267 0.0010 -0.0050 -0.0037 -0.0057 0.0031 65 N45 2py 0.0083 -0.0187 -0.0106 0.0356 -0.0638 -0.0805 -0.0741 0.0633 -0.0596 -0.0093 66 N45 2pz 0.0787 0.0005 -0.0007 0.0142 0.0118 0.0179 0.0241 -0.0248 0.0214 0.0004 67 N45 2pz 0.0010 -0.0024 -0.0070 0.2079 0.0509 -0.0851 0.0358 0.0325 0.0188 -0.0029 68 N6 2py -0.0103 -0.0068 -0.0064 0.0206 0.0056 0.0038 0.0126 -0.0125 0.0096 -0.0032 69 N6 2py 0.0743 0.0192 0.0126 -0.1132 -0.0537 -0.0457 -0.0655 0.0904 -0.0513 0.0107 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.8814 4.8965 5.2652 5.2697 5.3762 5.5272 5.7310 40.0107 40.6024 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0007 0.0035 0.0000 0.0000 0.0094 -0.0001 0.0015 0.0073 1.2466 2 FE1 2py 0.0062 0.0320 0.0000 0.0001 0.0885 -0.0012 0.0153 0.0040 0.8100 3 FE1 2py -0.0122 -0.0516 0.0005 -0.0095 -0.1132 -0.0057 -0.0237 0.0018 -0.4434 4 FE1 2py 0.0524 0.0119 0.0009 0.0249 -0.5791 0.4177 0.1848 -0.1479 0.1154 5 FE1 2py 0.0122 -0.0095 -0.0037 0.0087 -0.0421 0.1467 -0.1304 -0.0282 0.0422 6 FE1 3d2- 0.0014 0.0004 -0.0002 0.0050 -0.0229 0.0065 0.0091 -0.0005 -0.0045 7 FE1 3d2- -0.0094 0.0177 0.0000 -0.0190 0.1960 -0.0527 -0.0923 0.0113 0.0488 8 FE1 3d2- -0.0005 -0.0464 0.0078 -0.0540 0.1566 0.0017 0.4399 0.0527 -0.0628 9 FE1 3d1- 0.0056 0.0012 0.0001 -0.0046 -0.0248 0.0078 0.0159 -0.0021 -0.0056 10 FE1 3d1- -0.0177 0.0257 -0.0006 0.0143 0.2146 -0.0592 -0.1363 0.0207 0.0585 11 FE1 3d1- -0.0299 -0.0046 -0.0049 0.0081 0.1636 -0.1870 0.4183 0.0454 -0.0438 12 FE1 4f3- -0.0002 0.0000 0.9989 0.0468 -0.0007 -0.0010 -0.0047 0.0000 0.0000 13 FE1 4f2- -0.0117 0.0293 -0.0059 0.1108 -0.9853 0.0732 -0.0033 -0.0016 -0.0043 14 FE1 4f1- -0.0018 0.0248 0.0465 -0.9925 -0.1094 0.0119 -0.0022 -0.0006 -0.0008 15 FE2 2py -0.0002 -0.0008 0.0000 0.0004 0.0021 0.0021 0.0017 1.2428 -0.0077 16 FE2 2py -0.0018 -0.0073 0.0003 0.0039 0.0203 0.0208 0.0163 0.7927 -0.0057 17 FE2 2py 0.0026 0.0180 -0.0006 -0.0034 -0.0311 -0.0274 -0.0305 -0.4142 0.0067 18 FE2 2py -0.0144 -0.1013 0.0033 -0.0303 0.1165 -0.1019 0.2062 0.2337 -0.0761 19 FE2 2py -0.0090 0.0143 0.0039 0.0069 0.0051 -0.2362 0.0765 0.0562 -0.0268 20 FE2 3d2- 0.0001 -0.0035 0.0000 -0.0025 -0.0039 0.0037 0.0072 -0.0004 -0.0008 21 FE2 3d2- -0.0022 0.0167 -0.0001 0.0111 0.0178 -0.0427 -0.0425 0.0033 0.0068 22 FE2 3d2- 0.0069 0.0013 -0.0044 0.0041 0.0128 0.2127 0.1947 -0.0388 -0.0043 23 FE2 3d1- 0.0002 0.0084 -0.0001 0.0016 0.0047 -0.0072 -0.0048 0.0002 0.0034 24 FE2 3d1- -0.0038 -0.0348 0.0010 -0.0144 -0.0178 0.0741 0.0310 -0.0047 -0.0202 25 FE2 3d1- -0.0055 -0.0533 -0.0015 -0.0068 0.0638 -0.5509 0.1412 0.1065 -0.0443 26 FE2 4f3- 0.0110 0.0040 0.0038 0.0002 0.0002 0.0025 0.0001 0.0000 0.0000 27 FE2 4f2- -0.7230 0.6894 -0.0008 0.0155 0.0297 0.0164 -0.0022 -0.0003 0.0010 28 FE2 4f1- -0.6907 -0.7225 0.0007 -0.0156 -0.0143 -0.0120 0.0079 0.0005 -0.0016 29 H23 1s -0.0087 -0.0274 0.0004 0.0041 0.0710 0.0348 0.0603 -0.0125 -0.0271 30 H23 1s -0.0221 -0.0497 0.0010 -0.0754 -0.1691 0.0934 0.0091 -0.0622 -0.0890 31 O1 2py -0.0032 -0.0019 0.0176 -0.0037 0.0063 -0.0023 0.0284 0.0018 -0.0031 32 O1 2py -0.0008 0.0128 -0.0395 0.0152 0.0091 0.0038 -0.0894 -0.0054 0.0057 33 O1 2py -0.0086 0.0260 0.0255 0.0100 0.0228 -0.0374 -0.2045 -0.0387 0.0007 34 O1 3d2- 0.0041 -0.0048 0.0217 -0.0082 -0.0031 0.0023 0.0103 0.0013 -0.0015 35 O1 3d1- -0.0010 -0.0034 -0.0141 0.0008 -0.0149 -0.0002 -0.0182 0.0039 -0.0011 36 O23 1s 0.0339 -0.1117 0.0010 0.0161 -0.4727 -0.0206 -0.0469 0.0020 -0.0478 37 O23 1s 0.0931 -0.1543 0.0014 0.0655 -1.0993 -0.0463 -0.2002 0.0043 -0.0248 38 O23 2px 0.0073 0.0296 0.0283 0.0201 0.0251 -0.0118 -0.0422 0.0058 0.0226 39 O23 2px -0.0014 -0.0979 -0.0607 -0.0569 -0.2397 0.0876 0.1989 -0.0279 -0.1079 40 O23 2px -0.0024 -0.0317 0.0478 -0.0386 0.0239 0.1484 0.3311 0.0011 -0.0431 41 O23 2py 0.0058 0.0476 -0.0182 0.0225 0.0562 -0.0249 -0.0160 0.0137 0.0330 42 O23 2py -0.0031 -0.1446 0.0408 -0.0576 -0.3972 0.1589 0.1651 -0.0591 -0.1756 43 O23 2py -0.0238 -0.0006 -0.0263 -0.0538 0.0855 0.1853 0.1641 -0.0757 -0.0733 44 O23 2pz 0.0042 -0.0400 0.0015 -0.0413 0.0308 -0.0254 -0.0080 0.0066 0.0085 45 O23 2pz 0.0068 0.0975 -0.0034 0.1099 -0.2861 0.1679 0.0667 -0.0736 -0.0448 46 O23 2pz -0.0006 -0.0033 -0.0137 -0.0139 -0.0116 0.2768 0.0812 -0.1699 0.1071 47 O23 3d2- 0.0067 -0.0079 -0.0200 -0.0253 -0.1452 0.0203 0.0297 -0.0002 -0.0349 48 O23 3d1- 0.0018 0.0045 0.0122 0.0335 -0.1432 0.0215 0.0183 -0.0078 -0.0409 49 O23 3d0 -0.0053 -0.0162 -0.0019 0.0409 0.0459 0.0013 0.0083 0.0046 0.0025 50 O23 3d1+ 0.0022 0.0065 -0.0248 0.0161 -0.0654 0.0128 0.0318 -0.0090 -0.0223 51 O23 3d2+ 0.0009 -0.0010 -0.0366 0.0017 0.0803 -0.0091 -0.0049 0.0016 0.0185 52 N12 1s -0.0043 -0.0109 -0.0070 0.0018 0.0161 0.1364 -1.5049 -0.0040 -0.0030 53 N12 2px 0.0000 0.0006 0.0031 0.0042 0.0050 0.0104 -0.0718 -0.0017 0.0060 54 N12 2px -0.0014 0.0157 -0.0153 0.0131 -0.0679 -0.0129 -0.0218 -0.0022 0.0171 55 N12 2py -0.0011 -0.0005 -0.0024 0.0041 0.0185 0.0095 -0.1114 0.0009 0.0096 56 N12 2py -0.0023 0.0120 0.0080 -0.0097 0.0149 0.0203 -0.0453 -0.0115 0.0078 57 N12 2pz -0.0024 0.0003 -0.0006 -0.0005 0.0091 0.0200 -0.0838 0.0005 0.0080 58 N12 2pz 0.0162 0.0054 0.0045 -0.0017 -0.0642 0.0135 -0.0668 -0.0218 0.0174 59 N3 2py -0.0005 -0.0008 0.0021 -0.0013 0.0052 -0.0043 0.0065 0.0019 -0.0004 60 N3 2py -0.0002 -0.0073 -0.0067 -0.0172 0.0652 0.0217 -0.0039 -0.0039 -0.0109 61 N45 1s -0.0069 0.0279 -0.0020 -0.0041 -0.1041 -1.4893 -0.1452 -0.0056 -0.0018 62 N45 2px 0.0028 0.0045 0.0002 0.0009 -0.0013 -0.0773 -0.0019 0.0053 -0.0006 63 N45 2px -0.0095 -0.0095 -0.0015 -0.0061 -0.0043 0.0478 -0.0651 0.0094 0.0089 64 N45 2py -0.0014 0.0125 -0.0004 0.0007 -0.0072 -0.1136 -0.0090 0.0092 0.0005 65 N45 2py 0.0060 -0.0280 0.0014 0.0007 0.0195 -0.0531 -0.0066 -0.0126 -0.0007 66 N45 2pz 0.0044 -0.0058 -0.0001 -0.0004 0.0040 0.0977 0.0006 -0.0063 -0.0007 67 N45 2pz -0.0104 0.0342 0.0019 0.0054 -0.0331 0.0713 -0.0265 -0.0363 0.0142 68 N6 2py -0.0029 0.0022 0.0004 -0.0004 -0.0025 0.0093 -0.0029 0.0000 0.0008 69 N6 2py 0.0103 -0.0052 -0.0036 0.0054 0.0136 -0.0650 0.0532 -0.0144 -0.0080 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.0709 2.1835 0.4707 0.9410 1.8425 3.6833 0.0629 0.0315 0.0625 0.0311 2px 2.0736 2.2325 0.0000 0.0000 1.5412 3.6447 0.6194 0.3444 0.5451 1.1311 2pz 2.2572 2.5165 0.0000 0.0000 1.7376 3.4680 1.2413 1.5916 1.1382 0.5793 3d0 1.9219 1.0829 0.0000 0.0000 0.0020 0.0038 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0970 1.2308 0.0000 0.0000 0.0009 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0662 1.0800 0.0000 0.0000 0.0049 0.0029 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0699 2.2180 0.0000 0.0000 1.9301 3.2696 1.8635 -0.0126 1.6858 -0.0204 3d2- 1.0512 1.0777 0.0000 0.0000 0.0003 0.0073 0.0000 0.0000 0.0000 0.0000 3d1- 1.1006 1.2210 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.7096 14.8430 0.4707 0.9410 7.0595 14.0815 3.7871 1.9549 3.4317 1.7211 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.15557617 0.00000000 -19.64415563 Total nuclear -0.00113384 0.00000000 15.87369830 Total 0.15444233 0.00000000 -3.77045733 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.80596358 0.00000000 0.82819339 -214.97364121 0.00000000 -461.55437565 Total nuclear 184.04612900 0.00000000 -0.00060993 184.03777158 0.00000000 465.42392875 Total -30.75983459 0.00000000 0.82758346 -30.93586963 0.00000000 3.86955310 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 123.45804485 0.00000000 1.24229009 123.20652841 0.00000000 -246.66457325 Total nuclear -140.68472117 0.00000000 -0.00091489 -140.69725729 0.00000000 281.38197846 Total -17.22667632 0.00000000 1.24137520 -17.49072888 0.00000000 34.71740520 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0006 -0.0005 0.0076 0.0164 0.0072 0.0148 0.0003 0.0001 0.0008 0.0004 2px 0.0039 0.0006 0.0000 0.0000 0.0084 0.0228 0.0055 -0.0023 0.0084 0.0183 2pz -0.0014 -0.0011 0.0000 0.0000 0.0274 0.0546 0.0067 0.0148 0.0170 0.0094 3d0 0.0362 0.9615 0.0000 0.0000 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 3d1+ 0.9545 0.9460 0.0000 0.0000 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 3d2+ 0.9621 0.9735 0.0000 0.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0035 0.0005 0.0000 0.0000 0.0127 0.0197 0.0143 0.0002 0.0257 0.0000 3d2- 0.9614 0.9752 0.0000 0.0000 0.0002 0.0012 0.0000 0.0000 0.0000 0.0000 3d1- 0.9588 0.9477 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 3.8796 4.8036 0.0076 0.0164 0.0575 0.1154 0.0269 0.0129 0.0520 0.0281 Total electronic charge= 9.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.71 0.00 - Input processing : 0.71 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.00 0.00 2) Wave function optimization : 7770.11 1.00 - transformation section : 7687.12 0.99 . AO=>MO integral transformation : 2942.64 0.38 . Fock-matrix generation : 2774.26 0.36 - CI optimization : 1.87 0.00 . construct Hdiag : 0.02 0.00 . construct Hsel : 0.09 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.00 0.00 . density matrix generation : 0.44 0.00 - orbital optimization : 80.79 0.01 3) Output section : 4.31 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 4.31 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 7775.13 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 22.00 8655.28 24.00 9442.12 15 JOBIPH 818.26 39.00 571.51 243.00 5904.10 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 1003.78 440.00 10271.25 103.00 2404.41 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 90769.0023236624.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 91316.0023259206.57 391.00 18045.36 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Fri Dec 27 23:38:55 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link JOBMIX /work1/yannick/Fe92/molcas/Fe92.JobMix Making symbolic link PT2ORB /work1/yannick/Fe92/molcas/Fe92.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe92/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe92/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe92/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe92/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe92/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe92/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe92/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe92/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe92/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe92/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe92/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe92/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe92/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe92/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe92/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe92/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe92/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe92/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe92/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe92/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe92/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe92/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe92/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe92/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe92/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe92/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe92/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe92/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe92/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe92/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe92/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe92/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe92/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe92/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe92/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe92/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe92/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe92/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe92/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe92/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Fri Dec 27 23:38:56 CET 2002 Input File: yannick.temp_interpret.7601 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Fri Dec 27 2002 at 23:38:56 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Fri Dec 27 23:02:03 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.75589 4 H23 -2.45003 -4.24357 0.75589 5 O1 2.97462 0.00000 0.75589 6 O23 -1.48740 -2.57607 0.75589 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.75589 12 O23 -1.48740 2.57607 0.75589 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 376.238856 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Number of configuration state fnc. 6 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33552986 Approximate needs (provisional guess only): Needed for POLY3: 338400 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.9061 -4.4939 -3.3291 -3.3283 -2.9358 -2.9354 -1.5446 -1.5204 -0.9594 -0.9241 1 FE1 1s 0.0000 0.4303 -0.0007 -0.0003 -0.0028 0.0002 0.0315 0.0032 -0.0429 -0.0372 2 FE1 1s 0.0001 0.7571 -0.0010 -0.0004 -0.0059 0.0002 0.0673 0.0066 -0.0889 -0.0838 3 FE1 1s -0.0002 0.5167 -0.0018 -0.0008 -0.0023 0.0003 0.0419 0.0035 -0.0818 -0.0464 4 FE1 1s 0.0013 0.0273 0.0054 0.0026 0.0053 0.0021 -0.0700 0.0073 0.0516 -0.0364 5 FE1 1s -0.0015 -0.0104 0.0298 0.0126 -0.0128 -0.0014 0.0254 -0.0054 0.0223 -0.3187 6 FE1 1s 0.0004 0.0001 0.0033 0.0013 -0.0018 0.0000 0.0040 0.0020 0.0285 -0.0892 7 FE1 2px 0.0000 0.0001 0.0002 0.0001 -0.0072 -0.1102 0.0011 -0.0083 -0.0016 -0.0002 8 FE1 2px 0.0003 0.0007 0.0011 0.0005 -0.0479 -0.7291 0.0079 -0.0573 -0.0113 -0.0017 9 FE1 2px 0.0002 0.0003 0.0004 0.0007 -0.0254 -0.3956 0.0032 -0.0219 -0.0058 -0.0015 10 FE1 2px -0.0005 0.0000 0.0013 -0.0039 -0.0003 -0.0069 -0.0021 0.0152 0.0045 0.0053 11 FE1 2px -0.0006 0.0002 0.0002 -0.0003 -0.0003 -0.0007 0.0006 -0.0026 0.0020 0.0043 12 FE1 2pz 0.0000 -0.0005 -0.0006 -0.0002 -0.1095 0.0071 -0.0067 -0.0005 0.0089 0.0045 13 FE1 2pz -0.0001 -0.0029 -0.0039 -0.0016 -0.7246 0.0470 -0.0466 -0.0036 0.0628 0.0321 14 FE1 2pz 0.0002 -0.0013 -0.0027 -0.0011 -0.4011 0.0266 -0.0198 -0.0008 0.0304 0.0020 15 FE1 2pz -0.0021 -0.0052 -0.0076 -0.0028 -0.0121 -0.0011 0.0080 -0.0116 -0.0492 0.1884 16 FE1 2pz -0.0011 0.0022 -0.0078 -0.0031 0.0041 -0.0002 -0.0084 -0.0044 -0.0277 0.1831 17 FE1 3d0 0.0036 0.0005 0.0059 0.0062 -0.0029 0.0130 0.0069 0.0762 0.0294 -0.0155 18 FE1 3d0 0.0019 0.0054 0.0057 0.0037 -0.0012 0.0058 0.0033 0.0323 0.0216 -0.0175 19 FE1 3d0 0.0015 0.0018 -0.0035 -0.0014 -0.0003 0.0018 -0.0034 0.0081 0.0253 -0.0831 20 FE1 3d1+ -0.0002 -0.0001 -0.0002 -0.0004 0.0007 -0.0005 0.0025 -0.0235 -0.0096 0.0004 21 FE1 3d1+ -0.0001 -0.0003 -0.0002 0.0003 0.0007 0.0001 0.0014 -0.0130 -0.0043 0.0000 22 FE1 3d1+ 0.0008 0.0001 -0.0006 0.0004 -0.0004 -0.0004 0.0000 0.0047 -0.0016 -0.0020 23 FE1 3d2+ -0.0001 -0.0004 -0.0002 -0.0004 0.0003 0.0018 -0.0026 0.0162 0.0074 0.0001 24 FE1 3d2+ -0.0003 -0.0002 0.0000 -0.0002 0.0000 -0.0001 -0.0009 0.0086 0.0027 -0.0001 25 FE1 3d2+ 0.0010 -0.0001 0.0006 -0.0038 0.0004 -0.0004 -0.0007 0.0041 0.0031 -0.0075 26 FE1 4f0 0.0000 -0.0001 -0.0002 -0.0001 -0.0027 0.0006 -0.0014 -0.0004 0.0010 0.0014 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0008 0.0039 0.0000 0.0005 0.0001 -0.0001 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 -0.0015 -0.0004 0.0000 29 FE1 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0004 0.0000 -0.0017 -0.0002 0.0015 0.0018 30 FE2 1s 0.4367 -0.0003 0.0020 0.0008 -0.0008 0.0000 0.0121 0.0010 -0.0516 0.0473 31 FE2 1s 0.7805 -0.0006 0.0035 0.0014 -0.0008 -0.0001 0.0258 0.0018 -0.1121 0.0975 32 FE2 1s 0.5030 0.0001 0.0043 0.0014 -0.0034 0.0004 0.0214 0.0028 -0.0998 0.1112 33 FE2 1s 0.0067 -0.0022 -0.0026 -0.0004 0.0057 -0.0015 -0.0688 -0.0119 0.2103 -0.1088 34 FE2 1s -0.0025 0.0023 -0.0338 -0.0136 0.0123 0.0011 -0.0144 0.0030 -0.0842 0.3471 35 FE2 1s 0.0005 0.0002 -0.0031 -0.0016 0.0011 -0.0001 -0.0017 -0.0017 -0.0027 0.0569 36 FE2 2px 0.0000 0.0000 0.0405 -0.1054 0.0000 0.0001 0.0003 -0.0022 -0.0002 -0.0004 37 FE2 2px 0.0001 0.0001 0.2690 -0.7006 0.0002 0.0005 0.0021 -0.0155 -0.0015 -0.0027 38 FE2 2px 0.0000 0.0001 0.1367 -0.3560 0.0001 0.0003 0.0005 -0.0032 -0.0002 -0.0015 39 FE2 2px -0.0001 -0.0001 -0.0005 0.0027 -0.0002 -0.0003 -0.0038 0.0250 0.0021 0.0048 40 FE2 2px 0.0005 -0.0002 -0.0010 0.0007 0.0001 -0.0002 0.0001 -0.0021 0.0015 0.0015 41 FE2 2pz -0.0004 0.0000 0.1052 0.0404 -0.0012 0.0001 0.0030 0.0001 -0.0022 -0.0090 42 FE2 2pz -0.0023 -0.0001 0.6995 0.2686 -0.0078 0.0008 0.0215 0.0004 -0.0155 -0.0649 43 FE2 2pz -0.0023 -0.0001 0.3580 0.1374 -0.0040 0.0006 0.0065 0.0005 0.0148 -0.0545 44 FE2 2pz -0.0005 -0.0030 -0.0140 -0.0052 0.0072 -0.0007 -0.0385 -0.0054 -0.0461 0.3040 45 FE2 2pz -0.0001 0.0006 -0.0105 -0.0047 0.0020 0.0003 -0.0051 0.0003 -0.0750 0.2256 46 FE2 3d0 0.0005 0.0000 -0.0011 0.0003 0.0005 0.0021 -0.0041 0.0119 0.0278 0.0150 47 FE2 3d0 0.0007 -0.0003 -0.0023 -0.0008 0.0046 0.0005 -0.0053 0.0042 0.0185 0.0160 48 FE2 3d0 -0.0048 -0.0009 -0.0046 0.0016 -0.0009 0.0002 0.0008 0.0007 -0.0218 0.0705 49 FE2 3d1+ 0.0000 0.0000 -0.0003 0.0009 0.0000 0.0000 -0.0016 0.0125 0.0057 -0.0032 50 FE2 3d1+ 0.0002 0.0000 -0.0007 0.0015 -0.0001 -0.0006 -0.0014 0.0124 0.0037 -0.0038 51 FE2 3d1+ 0.0006 0.0000 -0.0012 0.0026 -0.0002 0.0002 -0.0009 0.0063 0.0019 -0.0034 52 FE2 3d2+ 0.0000 0.0000 0.0003 -0.0007 0.0000 -0.0003 -0.0007 0.0062 0.0021 -0.0020 53 FE2 3d2+ 0.0001 0.0000 -0.0001 -0.0001 0.0000 -0.0003 -0.0006 0.0060 0.0010 -0.0014 54 FE2 3d2+ -0.0002 0.0001 -0.0002 0.0010 0.0001 0.0002 -0.0010 0.0037 0.0068 -0.0093 55 FE2 4f0 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0002 0.0002 0.0005 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0005 0.0003 -0.0002 57 FE2 4f2+ 0.0000 0.0000 0.0001 -0.0003 0.0000 0.0000 -0.0001 0.0005 0.0003 -0.0005 58 FE2 4f3+ 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0003 59 H1 1s 0.0005 0.0006 0.0007 0.0005 -0.0004 0.0014 -0.0733 0.0914 -0.1372 -0.0592 60 H1 1s 0.0004 -0.0005 0.0007 0.0012 -0.0012 0.0019 -0.0050 0.0129 -0.0456 -0.0393 61 H23 1s 0.0001 -0.0001 0.0004 0.0000 0.0000 -0.0008 -0.1112 -0.1132 -0.1983 -0.1128 62 H23 1s 0.0009 -0.0015 0.0021 -0.0010 -0.0024 -0.0011 -0.0080 -0.0140 -0.0570 -0.0806 63 O1 1s 0.0002 -0.0008 0.0009 0.0009 -0.0057 0.0114 0.2949 -0.3212 -0.0110 -0.0199 64 O1 1s -0.0005 -0.0009 0.0035 -0.0010 0.0007 -0.0094 -0.3492 0.3797 0.0286 0.0328 65 O1 2px 0.0006 -0.0003 0.0004 0.0014 -0.0052 0.0106 -0.0143 0.0399 -0.2900 -0.1359 66 O1 2px 0.0000 0.0008 -0.0032 0.0005 -0.0011 0.0043 -0.0022 0.0194 -0.2365 -0.1122 67 O1 2px -0.0003 0.0024 0.0002 0.0003 0.0014 0.0011 -0.0192 0.0171 -0.0334 -0.0009 68 O1 2pz -0.0003 0.0006 -0.0010 0.0003 0.0013 -0.0059 -0.0041 -0.0005 -0.0170 0.0737 69 O1 2pz 0.0002 0.0007 -0.0031 0.0019 -0.0001 -0.0025 -0.0036 -0.0015 -0.0158 0.0702 70 O1 2pz 0.0015 -0.0002 -0.0041 0.0007 0.0036 0.0014 -0.0011 0.0040 0.0358 -0.0553 71 O1 3d0 0.0000 0.0000 0.0004 -0.0003 -0.0008 -0.0003 0.0043 -0.0050 0.0065 0.0004 72 O1 3d1+ 0.0001 -0.0006 0.0011 -0.0004 0.0001 0.0009 0.0020 -0.0014 0.0002 -0.0022 73 O1 3d2+ 0.0001 0.0004 0.0005 0.0000 0.0006 -0.0003 -0.0122 0.0138 -0.0078 -0.0022 74 O23 1s -0.0004 -0.0033 0.0003 -0.0005 -0.0117 -0.0104 0.4512 0.4174 -0.0001 -0.0396 75 O23 1s 0.0007 0.0010 0.0072 0.0051 0.0005 0.0095 -0.5326 -0.4972 0.0233 0.0555 76 O23 2px 0.0009 0.0029 0.0015 0.0016 0.0040 0.0045 0.0085 0.0378 0.2045 0.1334 77 O23 2px 0.0012 0.0014 0.0049 0.0015 -0.0008 0.0011 -0.0001 0.0186 0.1651 0.1084 78 O23 2px 0.0016 -0.0019 0.0018 -0.0035 -0.0015 0.0023 0.0136 0.0125 0.0215 -0.0105 79 O23 2py 0.0002 0.0028 0.0006 0.0011 0.0089 0.0082 0.0171 0.0298 0.3641 0.2247 80 O23 2py 0.0010 0.0007 0.0062 0.0035 -0.0002 0.0035 0.0027 0.0074 0.2975 0.1870 81 O23 2py 0.0001 -0.0040 0.0010 0.0005 -0.0029 -0.0011 0.0284 0.0118 0.0299 0.0090 82 O23 2pz 0.0002 0.0026 -0.0001 -0.0002 0.0024 0.0070 -0.0058 0.0020 -0.0563 0.1405 83 O23 2pz 0.0008 0.0025 -0.0020 -0.0036 -0.0005 0.0052 -0.0056 0.0108 -0.0501 0.1404 84 O23 2pz 0.0043 -0.0001 -0.0065 -0.0062 0.0067 0.0012 -0.0001 0.0126 0.0637 -0.1230 85 O23 3d2- 0.0001 0.0007 0.0007 0.0004 0.0011 -0.0005 -0.0165 -0.0148 -0.0092 -0.0035 86 O23 3d1- -0.0003 0.0010 -0.0011 -0.0014 -0.0001 0.0012 -0.0026 -0.0026 -0.0009 0.0038 87 O23 3d0 0.0001 0.0001 0.0004 0.0006 -0.0014 0.0004 0.0066 0.0058 0.0094 0.0004 88 O23 3d1+ -0.0001 0.0006 -0.0008 -0.0004 -0.0001 -0.0003 -0.0018 -0.0017 -0.0007 0.0024 89 O23 3d2+ 0.0000 -0.0004 -0.0003 -0.0005 -0.0007 -0.0015 0.0094 0.0093 0.0062 0.0022 90 N12 1s -0.0001 0.0014 -0.0001 -0.0002 -0.0013 -0.0013 -0.0030 -0.0018 0.0085 0.0134 91 N12 2px 0.0001 0.0003 0.0002 0.0002 0.0011 0.0010 0.0043 0.0041 -0.0180 -0.0307 92 N12 2px 0.0000 -0.0003 -0.0007 0.0005 0.0014 0.0032 0.0053 -0.0054 -0.0159 -0.0290 93 N12 2py 0.0002 0.0006 0.0004 0.0004 0.0018 0.0021 0.0078 0.0049 -0.0321 -0.0535 94 N12 2py 0.0008 -0.0002 -0.0012 -0.0011 0.0021 0.0020 0.0058 0.0100 -0.0224 -0.0473 95 N12 2pz 0.0003 0.0007 0.0004 0.0005 0.0012 0.0020 0.0075 0.0058 -0.0265 -0.0452 96 N12 2pz 0.0001 -0.0008 0.0018 0.0006 0.0043 0.0018 0.0039 0.0046 -0.0271 -0.0412 97 N3 1s 0.0000 0.0005 -0.0001 0.0000 -0.0003 0.0008 -0.0016 -0.0013 0.0039 0.0058 98 N3 2px 0.0000 -0.0001 -0.0001 -0.0001 -0.0007 0.0010 -0.0028 -0.0019 0.0102 0.0151 99 N3 2px 0.0000 -0.0015 0.0010 -0.0002 0.0008 -0.0005 0.0003 -0.0040 0.0021 0.0080 100 N3 2pz 0.0002 0.0005 0.0003 0.0003 0.0005 -0.0004 0.0051 0.0058 -0.0185 -0.0281 101 N3 2pz 0.0002 -0.0012 0.0007 0.0009 0.0022 -0.0022 0.0058 0.0073 -0.0211 -0.0282 102 N45 1s 0.0015 -0.0001 -0.0014 -0.0018 0.0002 -0.0001 -0.0013 -0.0008 0.0431 -0.0838 103 N45 2px 0.0001 0.0001 0.0009 0.0012 -0.0001 0.0001 0.0021 0.0018 -0.1047 0.2073 104 N45 2px -0.0019 0.0002 0.0018 0.0029 -0.0004 0.0006 0.0034 -0.0019 -0.0835 0.1634 105 N45 2py 0.0002 0.0001 0.0016 0.0022 -0.0002 0.0002 0.0036 0.0025 -0.1806 0.3575 106 N45 2py -0.0031 0.0002 0.0029 0.0037 -0.0006 0.0002 0.0041 0.0042 -0.1334 0.2693 107 N45 2pz 0.0000 -0.0001 -0.0012 -0.0019 0.0001 -0.0003 -0.0033 -0.0025 0.1464 -0.2878 108 N45 2pz -0.0008 0.0000 -0.0029 -0.0011 0.0003 0.0000 0.0035 -0.0016 0.1547 -0.3264 109 N6 1s 0.0008 0.0000 -0.0013 0.0008 0.0000 0.0000 -0.0007 0.0005 0.0228 -0.0456 110 N6 2px 0.0000 0.0001 -0.0017 0.0012 0.0000 0.0003 -0.0022 0.0018 0.1108 -0.2245 111 N6 2px 0.0015 0.0001 -0.0022 0.0010 0.0002 0.0004 -0.0027 0.0011 0.0872 -0.1815 112 N6 2pz 0.0000 0.0001 -0.0012 0.0009 0.0000 0.0001 -0.0017 0.0008 0.0775 -0.1562 113 N6 2pz -0.0001 0.0001 -0.0021 0.0018 0.0000 0.0003 0.0009 0.0032 0.0803 -0.1720 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8958 -0.8640 -0.8045 -0.7745 -0.7637 -0.7114 -0.6739 -0.8377 -0.7224 -1.2484 1 FE1 1s -0.0088 -0.0037 -0.0359 0.0136 -0.0104 0.0074 0.0031 -0.0014 0.0140 -0.0043 2 FE1 1s -0.0171 -0.0073 -0.0687 0.0255 -0.0200 0.0031 -0.0007 -0.0031 0.0318 -0.0086 3 FE1 1s -0.0172 -0.0080 -0.0951 0.0411 -0.0298 0.0566 0.0313 -0.0030 0.0267 -0.0141 4 FE1 1s -0.0228 -0.0006 0.1007 -0.0628 0.0658 0.0587 -0.0080 0.0181 -0.1740 0.0465 5 FE1 1s 0.0372 -0.0911 -0.0619 0.0813 -0.0726 0.0124 0.0986 -0.0151 0.1330 0.0059 6 FE1 1s 0.0061 -0.0042 0.0121 0.0050 -0.0128 0.0709 0.0705 0.0002 -0.0150 0.0040 7 FE1 2px 0.0109 0.0028 -0.0020 0.0072 0.0080 0.0003 -0.0029 -0.0005 -0.0078 -0.0005 8 FE1 2px 0.0769 0.0195 -0.0140 0.0510 0.0568 0.0021 -0.0202 -0.0035 -0.0548 -0.0036 9 FE1 2px 0.0347 0.0147 -0.0106 0.0236 0.0305 0.0168 -0.0381 0.0004 -0.0224 -0.0019 10 FE1 2px -0.0087 -0.0633 -0.0035 -0.0597 -0.0124 0.0116 0.0046 0.0191 0.0344 -0.0005 11 FE1 2px -0.0135 0.0337 0.0369 -0.0261 -0.0939 -0.1186 0.2136 0.0016 -0.0062 -0.0021 12 FE1 2pz 0.0002 -0.0001 -0.0049 0.0022 -0.0011 0.0075 0.0031 -0.0001 -0.0017 -0.0004 13 FE1 2pz 0.0011 -0.0009 -0.0343 0.0156 -0.0075 0.0529 0.0220 -0.0004 -0.0131 -0.0024 14 FE1 2pz -0.0011 -0.0011 -0.0303 0.0167 -0.0084 0.0710 0.0306 0.0005 -0.0116 0.0016 15 FE1 2pz 0.0196 0.0015 0.0063 -0.0119 -0.0103 -0.2918 -0.1019 -0.0035 0.1293 -0.0446 16 FE1 2pz 0.0003 0.0209 0.0618 -0.0530 0.0526 -0.2369 -0.1773 0.0025 0.0283 -0.0159 17 FE1 3d0 -0.2011 -0.0506 -0.0240 -0.1650 0.1140 -0.0728 0.0082 0.0265 -0.7104 0.0844 18 FE1 3d0 -0.0819 -0.0222 -0.0080 -0.0672 0.0456 -0.0145 0.0152 0.0133 -0.3025 0.0411 19 FE1 3d0 -0.0181 0.0113 0.0125 -0.0207 0.0541 0.1162 -0.0482 0.0052 -0.0907 0.0165 20 FE1 3d1+ 0.0755 0.0148 -0.0063 0.0190 -0.0122 -0.0250 0.0410 -0.4877 0.1951 -0.0114 21 FE1 3d1+ 0.0360 0.0111 0.0002 0.0059 -0.0162 -0.0280 0.0465 -0.1643 0.0669 -0.0043 22 FE1 3d1+ -0.0185 0.0622 0.0189 0.0270 -0.1067 -0.1002 0.2300 -0.0077 -0.0413 0.0017 23 FE1 3d2+ -0.0355 -0.0049 -0.0273 -0.0701 0.0333 0.0182 -0.0140 -0.7262 -0.1643 0.0065 24 FE1 3d2+ -0.0135 -0.0075 -0.0212 -0.0407 0.0367 0.0199 -0.0253 -0.2252 -0.0435 0.0027 25 FE1 3d2+ -0.0394 0.0586 -0.0212 0.0147 -0.0038 0.0668 -0.0821 0.0004 0.0247 0.0004 26 FE1 4f0 0.0008 0.0003 0.0013 0.0002 -0.0004 0.0015 0.0016 0.0000 0.0014 0.0005 27 FE1 4f1+ -0.0015 0.0000 0.0004 0.0017 0.0008 0.0001 0.0003 0.0005 0.0001 0.0000 28 FE1 4f2+ 0.0025 0.0003 0.0009 0.0021 -0.0013 -0.0003 -0.0017 0.0001 -0.0016 -0.0002 29 FE1 4f3+ 0.0005 0.0003 0.0018 -0.0003 0.0004 0.0027 0.0013 -0.0001 -0.0005 0.0004 30 FE2 1s -0.0034 0.0030 0.0148 -0.0042 0.0044 0.0132 0.0067 -0.0004 0.0047 -0.0013 31 FE2 1s -0.0060 0.0058 0.0358 -0.0098 0.0103 0.0282 0.0146 -0.0010 0.0117 -0.0053 32 FE2 1s -0.0115 0.0089 0.0186 -0.0066 0.0072 0.0331 0.0152 -0.0001 -0.0042 0.0064 33 FE2 1s 0.0144 -0.0498 -0.1690 0.0526 -0.0707 -0.2414 -0.0554 -0.0016 0.0600 -0.0277 34 FE2 1s -0.0369 0.1020 0.0697 -0.0848 0.0794 -0.0426 -0.1337 0.0107 -0.0935 -0.0165 35 FE2 1s 0.0002 0.0069 0.0113 -0.0117 0.0130 -0.0771 -0.0668 -0.0006 0.0152 -0.0024 36 FE2 2px 0.0020 0.0095 -0.0023 -0.0065 -0.0032 0.0009 -0.0009 0.0012 -0.0010 -0.0001 37 FE2 2px 0.0143 0.0684 -0.0170 -0.0473 -0.0229 0.0064 -0.0069 0.0085 -0.0070 -0.0007 38 FE2 2px -0.0028 0.0465 -0.0042 -0.0110 -0.0080 0.0037 -0.0062 0.0016 -0.0034 -0.0005 39 FE2 2px -0.0291 -0.1073 0.0405 0.1294 0.0343 -0.0485 0.0670 -0.0320 -0.0096 0.0029 40 FE2 2px 0.0308 -0.2023 -0.0038 0.0059 0.0589 0.0216 -0.0322 0.0020 0.0111 -0.0002 41 FE2 2pz 0.0018 0.0005 0.0077 -0.0016 0.0015 0.0033 0.0013 -0.0003 0.0040 -0.0010 42 FE2 2pz 0.0131 0.0036 0.0559 -0.0114 0.0111 0.0241 0.0098 -0.0020 0.0285 -0.0078 43 FE2 2pz 0.0085 0.0000 0.0316 -0.0070 0.0063 0.0146 0.0077 -0.0007 0.0066 0.0060 44 FE2 2pz -0.0375 0.0088 -0.1810 0.0319 -0.0448 -0.1864 -0.0617 0.0030 0.0129 -0.0347 45 FE2 2pz -0.0254 0.0236 -0.0309 -0.0066 0.0034 -0.0451 -0.0568 0.0011 -0.0191 -0.0007 46 FE2 3d0 -0.0231 -0.0044 0.0211 -0.0310 0.0254 0.0306 0.0229 0.0032 -0.0306 -0.9050 47 FE2 3d0 -0.0087 -0.0005 0.0096 -0.0144 0.0110 -0.0028 0.0011 0.0020 -0.0272 -0.2138 48 FE2 3d0 0.0047 -0.0165 0.0275 -0.0268 0.0158 -0.0715 0.0171 0.0080 -0.0092 0.0007 49 FE2 3d1+ -0.0666 0.0919 0.0272 0.0774 0.0092 -0.0103 0.0045 0.0288 0.0008 0.0129 50 FE2 3d1+ -0.0449 0.0914 0.0181 0.0468 -0.0031 -0.0072 0.0028 0.0025 -0.0032 0.0022 51 FE2 3d1+ -0.0583 0.1986 0.0122 0.0476 -0.0687 -0.0387 0.0687 -0.0196 -0.0230 -0.0007 52 FE2 3d2+ -0.0240 0.0666 0.0012 0.0381 0.0435 -0.0165 0.0329 0.0082 0.0008 -0.0264 53 FE2 3d2+ -0.0166 0.0646 -0.0020 0.0208 0.0243 -0.0124 0.0261 0.0009 0.0001 -0.0061 54 FE2 3d2+ -0.0095 0.0212 0.0041 0.0223 0.0825 0.0294 -0.0852 -0.0076 0.0143 0.0018 55 FE2 4f0 -0.0003 0.0009 0.0009 -0.0005 0.0004 0.0008 0.0004 0.0001 -0.0016 0.0011 56 FE2 4f1+ -0.0010 -0.0012 0.0004 0.0003 0.0003 0.0001 0.0000 0.0003 0.0003 0.0000 57 FE2 4f2+ -0.0002 -0.0009 0.0002 0.0006 0.0015 -0.0003 0.0009 -0.0001 0.0004 0.0001 58 FE2 4f3+ -0.0001 0.0000 -0.0009 0.0003 -0.0003 -0.0006 -0.0003 0.0000 0.0002 -0.0002 59 H1 1s 0.1534 0.0269 -0.0072 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-0.0066 -0.0022 -0.0004 0.0020 0.0023 0.0006 0.0013 -0.0029 0.0054 0.0008 72 O1 3d1+ 0.0003 -0.0023 -0.0006 0.0000 0.0019 -0.0010 -0.0017 0.0028 -0.0016 0.0005 73 O1 3d2+ 0.0084 0.0018 -0.0007 -0.0010 -0.0013 -0.0004 0.0000 0.0004 -0.0064 -0.0002 74 O23 1s -0.0572 -0.0008 0.0066 -0.0256 0.0217 -0.0275 -0.0252 0.0027 0.0809 -0.0059 75 O23 1s 0.1024 0.0390 -0.0264 0.0634 -0.0503 0.1440 0.0184 -0.0169 -0.1025 0.0151 76 O23 2px 0.1079 -0.0442 0.2093 0.2833 -0.5583 0.1173 -0.2874 -0.0966 -0.1828 -0.0053 77 O23 2px 0.0971 -0.0291 0.1650 0.2326 -0.4406 0.1325 -0.2947 -0.1085 -0.1429 -0.0022 78 O23 2px -0.0036 0.1747 0.0036 0.0680 -0.0111 0.1403 -0.3238 -0.0350 0.0114 -0.0014 79 O23 2py 0.4436 0.1081 -0.1992 -0.0737 0.2213 0.0064 0.1612 0.0653 -0.0366 0.0307 80 O23 2py 0.3686 0.1060 -0.1564 -0.0647 0.1737 -0.0095 0.1518 0.0679 -0.0165 0.0309 81 O23 2py 0.0805 0.0109 -0.0127 -0.0179 0.0093 -0.0165 0.0838 0.0143 0.0235 -0.0011 82 O23 2pz 0.0617 0.0779 0.5403 0.2602 0.3124 0.2413 0.2260 -0.0460 -0.1374 0.0487 83 O23 2pz 0.0351 0.0198 0.3948 0.2300 0.2593 0.2608 0.2407 -0.0474 -0.1657 0.0456 84 O23 2pz -0.0299 0.1766 0.0972 0.0206 -0.0263 0.2099 0.2269 -0.0068 -0.1739 0.0177 85 O23 3d2- -0.0113 -0.0023 0.0011 -0.0015 0.0037 0.0007 0.0026 0.0035 0.0006 -0.0001 86 O23 3d1- 0.0026 -0.0022 0.0011 0.0024 -0.0007 0.0023 0.0011 0.0002 0.0065 -0.0012 87 O23 3d0 0.0099 0.0025 -0.0036 0.0012 -0.0046 0.0014 -0.0005 0.0027 0.0007 0.0012 88 O23 3d1+ 0.0018 0.0014 -0.0002 0.0006 0.0018 0.0032 -0.0005 0.0042 0.0049 -0.0006 89 O23 3d2+ 0.0043 0.0010 -0.0010 0.0006 -0.0002 0.0000 -0.0011 0.0060 0.0015 0.0002 90 N12 1s 0.0085 0.0025 0.0570 -0.0271 -0.0160 -0.1217 0.0171 -0.0006 0.0122 -0.0029 91 N12 2px -0.0190 -0.0044 -0.1374 0.0569 0.0376 0.2890 -0.0489 -0.0049 -0.0181 0.0069 92 N12 2px -0.0069 0.0002 -0.1379 0.0734 0.0971 0.3240 -0.1456 0.0063 -0.0306 0.0064 93 N12 2py -0.0319 -0.0062 -0.2335 0.1188 0.0714 0.5018 -0.0894 0.0083 -0.0385 0.0116 94 N12 2py -0.0407 -0.0054 -0.2249 0.0943 0.0850 0.4902 -0.1197 0.0033 -0.0413 0.0134 95 N12 2pz -0.0298 -0.0057 -0.1944 0.0888 0.0650 0.4008 -0.0727 0.0008 -0.0458 0.0108 96 N12 2pz -0.0228 -0.0141 -0.2114 0.1054 0.0537 0.5032 -0.0606 0.0044 -0.0289 0.0141 97 N3 1s 0.0038 0.0029 0.0134 -0.0081 0.0405 -0.0101 -0.0896 -0.0005 0.0118 -0.0017 98 N3 2px 0.0072 0.0086 0.0380 -0.0231 0.1082 -0.0252 -0.2389 0.0032 0.0196 -0.0035 99 N3 2px 0.0094 0.0051 0.0080 -0.0056 0.1157 0.0315 -0.2582 0.0011 0.0429 -0.0042 100 N3 2pz -0.0186 -0.0185 -0.0658 0.0394 -0.2158 0.0381 0.4779 0.0011 -0.0634 0.0092 101 N3 2pz -0.0223 -0.0121 -0.0764 0.0540 -0.2593 0.0511 0.6154 -0.0032 -0.0831 0.0123 102 N45 1s 0.0260 -0.0748 0.0338 -0.0092 0.0182 0.0132 0.0088 0.0016 0.0021 0.0023 103 N45 2px -0.0639 0.1848 -0.0840 0.0252 -0.0410 -0.0357 -0.0207 -0.0049 -0.0060 -0.0044 104 N45 2px -0.0818 0.3371 -0.0669 0.0018 -0.1015 -0.0496 0.0082 -0.0059 -0.0189 -0.0050 105 N45 2py -0.1128 0.3347 -0.1466 0.0342 -0.0801 -0.0586 -0.0418 -0.0063 -0.0097 -0.0074 106 N45 2py -0.0851 0.2642 -0.1015 0.0289 -0.0271 -0.0550 -0.0557 -0.0080 -0.0023 -0.0073 107 N45 2pz 0.0916 -0.2762 0.1138 -0.0244 0.0607 0.0430 0.0297 0.0042 0.0117 0.0122 108 N45 2pz 0.1085 -0.2860 0.1761 -0.0695 0.1053 0.0707 0.0424 0.0147 -0.0054 0.0028 109 N6 1s -0.0089 0.0763 0.0159 -0.0035 -0.0070 0.0064 0.0006 -0.0017 -0.0032 0.0008 110 N6 2px -0.0449 0.3853 0.0775 -0.0198 -0.0336 0.0351 -0.0001 -0.0084 -0.0155 0.0027 111 N6 2px -0.0573 0.4313 0.0534 -0.0140 -0.0386 0.0412 -0.0118 -0.0129 -0.0169 0.0043 112 N6 2pz -0.0319 0.2766 0.0494 -0.0153 -0.0245 0.0220 -0.0015 -0.0049 -0.0081 0.0049 113 N6 2pz -0.0341 0.2887 0.0847 -0.0165 -0.0286 0.0203 0.0251 -0.0075 -0.0224 0.0008 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.7935 -1.2730 -1.2034 -0.2201 -0.1836 -0.1786 -0.1372 -0.1231 -0.1179 -0.0988 1 FE1 1s -0.0031 -0.0001 0.0000 0.0044 0.0053 0.0138 0.0039 0.0008 -0.0078 -0.0012 2 FE1 1s -0.0064 0.0000 0.0000 0.0166 0.0110 0.0278 0.0126 0.0020 -0.0211 -0.0024 3 FE1 1s -0.0088 -0.0008 0.0002 -0.0188 0.0134 0.0384 -0.0086 0.0013 -0.0005 -0.0034 4 FE1 1s 0.0614 0.0012 -0.0030 -0.0365 -0.1583 -0.4055 -0.0229 -0.0969 0.3183 0.0298 5 FE1 1s -0.0649 -0.0062 0.0293 -2.1153 0.5914 1.7121 -0.0290 -0.0065 1.4099 0.6915 6 FE1 1s -0.0026 -0.0009 -0.0002 -0.0842 -0.0459 -0.1755 -1.8218 -0.3694 0.8111 0.5001 7 FE1 2px -0.0026 -0.0007 -0.0002 0.0000 0.0015 -0.0006 0.0001 -0.0015 0.0001 -0.0020 8 FE1 2px -0.0198 -0.0047 -0.0016 0.0003 0.0106 -0.0047 0.0004 -0.0106 0.0009 -0.0146 9 FE1 2px 0.0051 -0.0015 -0.0006 0.0006 -0.0093 0.0004 -0.0016 0.0066 0.0050 -0.0124 10 FE1 2px 0.0373 0.0028 0.0445 -0.0049 0.3049 -0.0684 0.0207 -0.3092 -0.1232 0.3086 11 FE1 2px -0.0555 -0.0040 -0.0093 -0.0319 0.3791 -0.0770 -0.3222 2.0289 0.0637 1.0034 12 FE1 2pz 0.0011 0.0000 0.0000 -0.0006 -0.0002 -0.0005 0.0019 -0.0001 0.0013 0.0007 13 FE1 2pz 0.0084 -0.0003 0.0002 -0.0045 -0.0012 -0.0034 0.0141 -0.0004 0.0093 0.0049 14 FE1 2pz 0.0048 0.0000 -0.0001 0.0000 -0.0042 -0.0131 -0.0094 -0.0029 0.0014 0.0013 15 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0.0006 0.0000 0.0001 -0.0013 -0.0002 27 FE1 4f1+ -0.0008 -0.0001 -0.0004 0.0000 0.0003 -0.0001 0.0001 0.0002 0.0001 0.0001 28 FE1 4f2+ 0.0001 0.0001 0.0002 0.0000 0.0001 -0.0001 -0.0001 -0.0002 -0.0001 0.0001 29 FE1 4f3+ 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0001 0.0003 0.0000 0.0000 0.0000 30 FE2 1s -0.0014 -0.0001 -0.0004 0.0252 0.0161 0.0374 -0.0146 0.0096 -0.0769 -0.0028 31 FE2 1s -0.0037 -0.0005 -0.0007 0.0634 0.0369 0.0858 -0.0319 0.0223 -0.1771 -0.0080 32 FE2 1s 0.0023 0.0003 -0.0021 0.0323 0.0347 0.0794 -0.0380 0.0198 -0.1678 0.0013 33 FE2 1s -0.0409 -0.0033 0.0148 -0.3395 -0.1644 -0.3673 0.1739 -0.1312 1.0467 -0.0034 34 FE2 1s 0.0590 0.0079 -0.0290 1.6540 -0.3531 -1.1400 -0.4696 -0.1185 -0.1636 -0.3800 35 FE2 1s 0.0004 0.0009 -0.0018 -0.2913 -0.2338 -0.5990 1.7034 0.4786 -2.1193 -0.6977 36 FE2 2px 0.0001 -0.0007 -0.0005 -0.0003 0.0062 -0.0017 -0.0004 0.0001 0.0000 -0.0011 37 FE2 2px 0.0006 -0.0051 -0.0033 -0.0020 0.0452 -0.0123 -0.0027 0.0007 -0.0001 -0.0078 38 FE2 2px 0.0021 0.0007 -0.0109 -0.0016 0.0060 0.0010 -0.0036 0.0111 -0.0003 -0.0006 39 FE2 2px -0.0287 0.0073 -0.0135 0.0332 -0.1017 -0.0267 0.0763 -0.2170 -0.0048 0.0686 40 FE2 2px 0.0062 0.0046 0.0500 -0.0378 -1.4915 0.6192 0.0416 -0.6903 0.0645 -1.4619 41 FE2 2pz -0.0013 0.0000 0.0000 -0.0025 0.0010 0.0029 -0.0008 -0.0002 0.0001 -0.0010 42 FE2 2pz -0.0090 -0.0003 0.0000 -0.0181 0.0072 0.0215 -0.0058 -0.0012 0.0006 -0.0071 43 FE2 2pz -0.0022 0.0000 0.0002 0.0316 0.0017 0.0095 0.0070 0.0049 -0.0343 -0.0076 44 FE2 2pz -0.0145 0.0002 -0.0028 -0.3100 0.0657 0.0633 -0.1709 -0.0165 0.1043 0.1208 45 FE2 2pz 0.0138 0.0021 -0.0078 1.5872 -0.5035 -1.2849 0.5392 0.1217 -0.6615 -0.4484 46 FE2 3d0 0.0015 -0.0298 -0.0034 0.0128 -0.0164 -0.0372 0.0283 -0.0001 0.0201 0.0028 47 FE2 3d0 0.0063 -0.0072 -0.0015 -0.0066 -0.0073 -0.0102 0.0209 -0.0044 0.0280 -0.0014 48 FE2 3d0 -0.0127 -0.0011 0.0172 -0.1253 0.1523 0.2536 -0.2417 0.1089 -0.3193 0.0650 49 FE2 3d1+ -0.0052 -0.4826 0.7727 0.0016 -0.0190 0.0067 0.0028 -0.0249 -0.0068 0.0133 50 FE2 3d1+ -0.0005 -0.1090 0.1510 -0.0010 0.0134 -0.0022 -0.0010 -0.0030 -0.0047 0.0304 51 FE2 3d1+ -0.0369 0.0135 -0.1060 -0.0204 -0.2912 0.1031 0.0225 -0.1237 0.0534 -0.2865 52 FE2 3d2+ 0.0017 0.7724 0.4827 0.0004 0.0192 -0.0089 -0.0005 0.0149 0.0110 -0.0629 53 FE2 3d2+ -0.0026 0.1724 0.0924 -0.0037 0.0135 -0.0019 -0.0018 0.0067 0.0014 0.0061 54 FE2 3d2+ 0.0413 -0.0157 -0.0290 0.0253 -0.1900 0.0653 0.0094 -0.0962 -0.0262 -0.1213 55 FE2 4f0 0.0006 0.0001 -0.0002 0.0002 -0.0005 -0.0007 0.0006 -0.0002 0.0000 0.0006 56 FE2 4f1+ -0.0001 0.0005 -0.0008 0.0001 0.0002 0.0000 0.0000 -0.0004 -0.0005 0.0013 57 FE2 4f2+ 0.0001 -0.0008 -0.0007 0.0000 0.0007 -0.0004 0.0001 0.0007 0.0001 -0.0011 58 FE2 4f3+ -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0005 -0.0004 -0.0002 0.0000 0.0002 59 H1 1s -0.0198 -0.0040 0.0129 -0.0074 -0.0076 -0.0213 0.0048 0.0073 0.0295 0.0147 60 H1 1s -0.0551 -0.0012 0.0213 0.0487 -0.0433 0.0648 0.0016 0.0470 -0.0702 -0.1639 61 H23 1s 0.0290 0.0028 -0.0130 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0.0599 -0.0418 52 FE2 3d2+ 0.0053 0.0026 -0.0179 -0.0091 -0.0008 -0.0018 -0.0110 -0.0055 0.0021 0.0034 53 FE2 3d2+ 0.0008 0.0055 -0.0010 -0.0201 -0.0126 -0.0024 0.0167 -0.0110 -0.0009 -0.0017 54 FE2 3d2+ 0.0207 -0.0482 0.0261 0.1521 0.1463 0.0513 -0.0516 -0.0127 0.0194 -0.0582 55 FE2 4f0 -0.0008 0.0013 0.0003 0.0001 0.0001 0.0010 -0.0003 0.0004 0.0001 0.0010 56 FE2 4f1+ -0.0001 -0.0003 -0.0024 -0.0002 0.0008 0.0001 0.0003 -0.0004 -0.0001 0.0001 57 FE2 4f2+ 0.0001 0.0002 -0.0016 -0.0007 0.0002 -0.0001 0.0006 -0.0002 -0.0001 -0.0001 58 FE2 4f3+ 0.0000 -0.0010 0.0005 0.0004 -0.0005 0.0001 -0.0004 0.0005 0.0002 0.0013 59 H1 1s 0.0025 -0.0153 0.0044 -0.0482 -0.0197 0.0502 0.0022 0.0300 0.0094 0.0434 60 H1 1s -0.0221 -0.0231 -0.1946 0.3918 0.0909 0.1892 -0.0728 -0.2052 -0.0179 0.1780 61 H23 1s 0.0012 -0.0340 0.0104 -0.0017 0.0527 0.1142 -0.0111 -0.0392 0.0230 0.0836 62 H23 1s -0.0794 0.0588 0.1059 -0.0020 -0.6466 0.2278 0.0885 0.1232 0.0729 0.3250 63 O1 1s -0.0074 -0.0087 0.0234 -0.0493 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0.1139 0.0463 0.1480 -0.1377 -0.3777 -0.1119 0.2324 0.0284 0.0458 76 O23 2px 0.0294 -0.0251 -0.0404 -0.0714 0.0817 0.0168 -0.0230 -0.1490 0.0422 0.0939 77 O23 2px 0.0257 -0.0260 -0.0606 -0.0696 0.0690 0.0399 -0.0218 -0.2562 0.0510 0.2086 78 O23 2px -0.0652 0.1098 1.1819 0.6254 -1.2877 -0.6398 0.1228 2.3458 -0.1937 -0.9515 79 O23 2py 0.0560 -0.0471 0.0812 0.0476 0.1839 0.0319 -0.0814 0.0660 0.0018 0.1072 80 O23 2py 0.0594 -0.0459 0.1320 0.0728 0.1127 0.0536 -0.1321 0.0955 -0.0264 0.2654 81 O23 2py 0.0820 0.4214 -0.4000 -0.8037 -2.2793 -1.0497 0.3754 -0.4072 0.1437 -1.0632 82 O23 2pz -0.0567 0.0378 -0.0953 0.0562 -0.0720 0.0030 -0.0190 -0.0985 -0.0057 0.0877 83 O23 2pz -0.1029 0.0048 -0.1241 0.0607 -0.0727 -0.0758 0.0105 -0.1854 0.0337 0.0413 84 O23 2pz 0.3886 -0.5317 1.0817 0.4408 -0.1474 0.2273 0.7614 0.6931 0.2011 -0.4841 85 O23 3d2- -0.0018 0.0002 0.0011 -0.0019 -0.0085 0.0066 -0.0021 -0.0008 0.0052 0.0105 86 O23 3d1- 0.0018 0.0015 0.0032 -0.0052 0.0036 -0.0158 -0.0079 0.0012 0.0027 0.0041 87 O23 3d0 -0.0054 0.0017 -0.0027 0.0015 0.0010 0.0009 0.0039 0.0016 0.0054 -0.0019 88 O23 3d1+ 0.0004 -0.0009 -0.0034 -0.0009 0.0049 -0.0082 0.0037 0.0004 -0.0001 0.0023 89 O23 3d2+ 0.0013 0.0008 0.0004 -0.0037 0.0006 -0.0045 -0.0060 -0.0015 -0.0024 -0.0067 90 N12 1s 0.0278 0.0080 -0.0023 0.0138 -0.0143 0.0003 -0.0003 -0.0068 -0.0294 0.0753 91 N12 2px -0.0037 -0.0078 0.0051 -0.0333 -0.0203 0.0034 -0.1899 -0.0555 0.0061 -0.1087 92 N12 2px 0.1028 -0.0065 0.0419 -0.3134 -0.1558 -0.0674 -0.4763 -0.2192 0.0704 -0.2879 93 N12 2py -0.0004 -0.0121 0.0123 -0.0234 0.0262 0.0213 0.1273 0.0967 -0.0302 -0.0724 94 N12 2py 0.1489 -0.1061 0.1040 0.0664 0.1307 -0.0428 0.3767 0.4051 -0.0517 -0.1137 95 N12 2pz -0.0995 -0.0100 0.0130 -0.0486 0.0167 -0.0637 -0.0415 -0.0182 0.2985 0.0009 96 N12 2pz -0.0457 0.0329 -0.0059 -0.0861 -0.0805 -0.1516 -0.0962 -0.1190 0.7766 0.0154 97 N3 1s 0.0088 0.0031 -0.0037 0.0041 -0.0086 -0.0012 -0.0058 -0.0003 -0.0123 0.0343 98 N3 2px -0.0363 -0.0014 0.0016 0.0082 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0.0433 0.0177 0.1941 -0.0223 0.0056 0.0054 -0.0383 0.0093 0.0069 0.0017 111 N6 2px 0.0840 0.0534 0.6594 -0.0005 -0.0247 -0.0393 -0.3633 0.1649 -0.0233 0.0890 112 N6 2pz -0.0402 0.0968 -0.1138 -0.0021 0.0836 0.0072 -0.0421 0.1342 -0.0242 -0.0224 113 N6 2pz -0.0209 0.2997 -0.3852 -0.1456 0.4439 0.0176 -0.2428 0.4254 -0.1587 -0.1576 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0609 0.0683 0.0868 0.0927 0.1117 0.1502 0.1841 0.1976 0.2085 0.2199 1 FE1 1s -0.0102 0.0022 0.0158 -0.0161 0.0276 -0.0090 -0.0902 0.0096 0.0106 0.0056 2 FE1 1s -0.0134 0.0113 0.0376 -0.0242 0.0728 -0.0177 -0.1577 0.0143 0.0181 0.0128 3 FE1 1s -0.0611 -0.0234 0.0179 -0.0870 0.0046 -0.0288 -0.3933 0.0538 0.0480 0.0093 4 FE1 1s 0.9256 0.4973 0.6553 1.4310 1.6351 -0.3836 2.6821 -0.7085 -0.1785 0.7484 5 FE1 1s 0.2779 -1.9523 5.9047 7.1147 -2.6474 -4.1163 -4.3642 7.4355 2.1916 -2.7183 6 FE1 1s 0.0832 -0.1168 0.6926 0.6951 -0.1474 -0.1144 -0.1534 0.4352 0.0519 -0.3263 7 FE1 2px 0.0035 -0.0008 0.0007 -0.0011 -0.0003 -0.0020 -0.0018 -0.0064 -0.0041 -0.0102 8 FE1 2px 0.0254 -0.0056 0.0047 -0.0082 -0.0022 -0.0148 -0.0128 -0.0470 -0.0296 -0.0743 9 FE1 2px 0.0323 0.0074 0.0068 -0.0117 0.0004 0.0021 -0.0087 -0.0266 -0.0305 -0.0735 10 FE1 2px -0.4944 0.0104 -0.2868 0.3728 -0.0618 -0.2769 0.0673 -0.0716 0.7559 1.0749 11 FE1 2px -0.9294 -1.4880 0.2845 0.2191 0.1141 -0.7566 0.1221 -0.5860 0.6235 -0.1958 12 FE1 2pz -0.0025 0.0001 -0.0016 -0.0048 -0.0043 0.0011 -0.0113 0.0053 0.0006 -0.0050 13 FE1 2pz -0.0180 0.0007 -0.0114 -0.0349 -0.0312 0.0078 -0.0821 0.0387 0.0045 -0.0360 14 FE1 2pz -0.0078 -0.0043 0.0284 0.0018 -0.0071 0.0017 -0.0821 0.0502 0.0079 -0.0570 15 FE1 2pz -0.3632 -0.1387 -1.0554 -0.6515 -1.1853 0.2010 1.6176 -0.7537 -0.2087 0.9091 16 FE1 2pz 0.0609 0.5256 -2.0166 -1.7695 0.3027 0.6343 0.6711 -1.4312 -0.3060 0.8396 17 FE1 3d0 0.0199 -0.0006 0.0554 0.0556 0.0647 -0.0339 -0.0538 0.0123 0.0167 0.0386 18 FE1 3d0 0.0353 -0.0113 0.0662 0.0829 0.0411 -0.0075 -0.0096 -0.0293 -0.0049 0.0517 19 FE1 3d0 0.0417 0.1976 0.2961 -0.0969 0.6539 -0.0648 -0.0582 1.0896 0.1317 -1.8385 20 FE1 3d1+ 0.0421 -0.0222 -0.0055 -0.0196 -0.0121 -0.0205 -0.0023 -0.0245 0.0198 -0.0254 21 FE1 3d1+ 0.0410 -0.0355 -0.0110 -0.0201 0.0046 0.0118 -0.0019 0.0205 0.0118 0.0360 22 FE1 3d1+ -0.3664 0.4726 0.0888 0.1022 -0.1625 -0.0708 0.1240 0.3908 0.1447 0.3429 23 FE1 3d2+ 0.0187 -0.0322 -0.0015 -0.0008 0.0095 0.0011 0.0039 0.0193 -0.0087 0.0432 24 FE1 3d2+ 0.0238 -0.0461 -0.0108 0.0079 0.0018 -0.0312 -0.0110 -0.0309 -0.0417 -0.0098 25 FE1 3d2+ -0.5055 0.6029 0.1912 -0.0298 -0.0943 0.1176 0.1121 0.1757 0.2080 -0.3044 26 FE1 4f0 0.0000 -0.0001 0.0022 0.0012 0.0014 -0.0013 -0.0006 0.0028 0.0005 -0.0012 27 FE1 4f1+ -0.0004 0.0006 0.0020 -0.0014 -0.0007 0.0010 0.0009 0.0010 0.0009 0.0013 28 FE1 4f2+ 0.0001 0.0004 -0.0016 0.0011 0.0001 -0.0011 -0.0001 0.0003 -0.0019 0.0009 29 FE1 4f3+ -0.0002 0.0011 0.0004 0.0000 0.0018 -0.0008 -0.0010 -0.0002 0.0004 0.0003 30 FE2 1s 0.0171 0.0066 0.0201 0.0184 0.0205 0.0096 0.0084 -0.0101 -0.0094 -0.0030 31 FE2 1s 0.0373 0.0171 0.0486 0.0436 0.0564 0.0116 0.0225 -0.0265 -0.0214 0.0042 32 FE2 1s 0.0489 0.0060 0.0368 0.0388 0.0017 0.0736 0.0030 -0.0117 -0.0255 -0.0592 33 FE2 1s -0.1330 0.0865 0.1836 0.1377 0.9898 -1.0558 0.1307 -0.3977 0.2316 1.5524 34 FE2 1s -0.7300 1.7083 -5.9630 -7.8153 1.9871 4.3061 2.5403 -6.7970 -2.0177 2.0050 35 FE2 1s -0.0436 0.0818 -0.8060 -0.6534 -0.1054 0.3366 0.2910 -0.5960 -0.1290 0.3174 36 FE2 2px 0.0014 0.0153 0.0065 0.0041 -0.0020 0.0023 0.0002 -0.0072 0.0113 -0.0023 37 FE2 2px 0.0101 0.1134 0.0484 0.0301 -0.0148 0.0169 0.0017 -0.0534 0.0843 -0.0174 38 FE2 2px -0.0092 0.0565 0.0258 0.0065 -0.0134 -0.0015 0.0040 -0.0209 0.0463 -0.0004 39 FE2 2px 0.4122 -1.1820 -0.4489 -0.4180 0.2453 0.1298 -0.0483 0.5039 -0.8637 -0.0829 40 FE2 2px 0.6899 0.2175 -0.2294 0.1408 0.2238 0.4989 -0.0773 0.8581 -1.0392 0.5406 41 FE2 2pz 0.0008 0.0018 0.0066 0.0051 0.0140 -0.0145 0.0026 0.0120 0.0044 -0.0018 42 FE2 2pz 0.0058 0.0134 0.0487 0.0378 0.1036 -0.1078 0.0194 0.0895 0.0325 -0.0135 43 FE2 2pz 0.0223 0.0012 0.0648 0.0694 0.0507 -0.0439 0.0073 0.0456 0.0074 -0.0223 44 FE2 2pz -0.2841 0.0567 -1.3523 -1.4201 -0.7998 1.2359 0.2279 -2.0721 -0.4613 1.4114 45 FE2 2pz -0.3399 0.4404 -2.1060 -2.5061 0.3763 1.2895 0.9084 -2.0660 -0.5898 0.6216 46 FE2 3d0 0.0191 -0.0069 0.0305 0.0401 0.0149 0.0331 -0.0282 -0.0548 -0.0062 0.0382 47 FE2 3d0 0.0299 0.0062 0.0212 0.0295 0.0561 0.0041 0.0465 -0.0264 -0.0071 0.0209 48 FE2 3d0 -0.9790 -0.0495 -1.4729 -1.4759 -1.6508 -0.7557 0.2074 0.8370 0.2458 0.0803 49 FE2 3d1+ -0.0125 -0.0175 -0.0097 0.0106 0.0199 0.0404 -0.0009 -0.0270 0.0470 -0.0495 50 FE2 3d1+ -0.0043 0.0677 0.0178 -0.0027 0.0007 0.0286 0.0027 -0.0074 0.0244 -0.0291 51 FE2 3d1+ 0.4329 -0.2251 0.0495 -0.0670 -0.3338 -1.0112 -0.0536 0.4935 -1.4287 0.8929 52 FE2 3d2+ 0.0289 -0.0070 0.0297 -0.0202 -0.0350 -0.0705 0.0045 -0.0363 0.0362 0.0526 53 FE2 3d2+ 0.0207 0.0150 0.0200 -0.0166 -0.0328 -0.0531 0.0005 -0.0045 -0.0169 -0.0180 54 FE2 3d2+ -0.3222 0.1518 -0.5313 0.3294 0.8055 1.7290 -0.1112 0.6917 -0.6569 -0.6814 55 FE2 4f0 0.0007 0.0007 0.0007 0.0004 0.0014 0.0003 0.0005 0.0001 -0.0008 -0.0008 56 FE2 4f1+ 0.0014 0.0010 0.0012 -0.0010 -0.0008 0.0003 0.0003 -0.0003 0.0024 0.0011 57 FE2 4f2+ -0.0002 0.0008 -0.0001 -0.0002 0.0006 0.0013 0.0004 -0.0001 0.0023 -0.0009 58 FE2 4f3+ 0.0012 0.0003 0.0016 0.0014 0.0014 -0.0009 0.0003 -0.0004 0.0001 0.0008 59 H1 1s 0.0070 0.0004 -0.0020 -0.0531 -0.0615 0.0300 0.0605 0.0676 0.0748 0.0183 60 H1 1s -0.0184 -0.1028 -0.1374 -0.2085 -0.4611 0.5038 0.6224 0.9860 0.9703 0.2917 61 H23 1s -0.0266 -0.0017 -0.0879 -0.0006 -0.0905 -0.0060 0.0687 0.0024 -0.0988 -0.1307 62 H23 1s 0.0710 -0.0005 -0.4671 0.0478 -0.8024 -0.0062 0.5878 -0.2561 -1.2279 -1.6438 63 O1 1s 0.0046 -0.0038 -0.0295 -0.0031 -0.0635 0.0391 0.0411 0.0384 -0.0164 0.0453 64 O1 1s 0.1375 0.1800 0.2158 0.0311 0.3868 -0.2267 -0.1375 -0.5171 0.0908 -0.3801 65 O1 2px -0.0273 -0.0565 -0.0544 0.0357 -0.0241 -0.0214 -0.0247 -0.1041 -0.1408 0.0035 66 O1 2px -0.0770 -0.1129 -0.1273 0.0821 0.0145 -0.1533 -0.1350 -0.2411 -0.3856 -0.0148 67 O1 2px 0.4872 0.8185 0.2603 -0.3405 0.4086 -0.6991 -0.2978 -0.9027 -0.2423 -0.3698 68 O1 2pz -0.0929 -0.0921 -0.0281 0.0313 -0.0557 -0.0156 -0.0854 -0.0013 -0.0529 -0.0231 69 O1 2pz -0.2081 -0.2117 -0.0684 0.1241 -0.1675 -0.0849 -0.1419 0.0683 -0.1501 -0.0963 70 O1 2pz 1.8445 -0.0025 -0.3164 -1.9899 1.8406 2.2343 0.0623 -0.3499 -1.6504 -0.3551 71 O1 3d0 -0.0022 0.0009 -0.0015 0.0055 0.0102 0.0038 0.0005 -0.0010 -0.0054 0.0014 72 O1 3d1+ 0.0056 -0.0017 -0.0016 -0.0113 0.0001 0.0027 -0.0078 -0.0030 -0.0057 -0.0013 73 O1 3d2+ -0.0014 -0.0004 -0.0018 -0.0080 -0.0013 0.0050 0.0082 0.0033 0.0089 -0.0010 74 O23 1s 0.0047 -0.0360 -0.0250 0.0327 -0.1116 0.0520 0.0633 -0.0823 -0.0149 -0.0597 75 O23 1s -0.0717 0.0483 0.0978 -0.0430 0.8340 -0.2202 -0.1058 0.3741 0.0511 0.7191 76 O23 2px -0.0366 -0.0690 -0.0281 0.0936 0.1150 0.0030 -0.0097 -0.0206 0.0193 -0.1652 77 O23 2px -0.0904 -0.1643 -0.1197 0.2341 0.1655 0.0237 0.0453 -0.0110 -0.0352 -0.2650 78 O23 2px -0.2768 2.3370 0.4630 -0.5305 -0.9384 1.6907 0.0307 -0.3015 -0.3628 -1.8341 79 O23 2py 0.0167 0.0304 0.0143 0.0135 0.0410 -0.1557 -0.0102 0.0789 -0.1509 -0.0222 80 O23 2py 0.0625 -0.0143 -0.0217 0.0991 -0.0489 -0.3606 0.0516 -0.0083 -0.4377 -0.0127 81 O23 2py 0.6768 -1.1221 -0.2442 0.0420 -1.2895 -0.1556 0.0588 -0.8529 -0.5490 -0.5887 82 O23 2pz 0.0700 0.0520 0.0265 0.0092 -0.1429 0.0895 -0.1458 0.0396 0.0763 0.0029 83 O23 2pz 0.1657 0.0758 0.0884 0.0524 -0.3843 0.1744 -0.2152 0.1832 0.2275 -0.1225 84 O23 2pz -1.9120 1.0859 -0.6302 -1.5612 2.2256 0.2316 0.4990 -3.4872 0.4200 0.5369 85 O23 3d2- -0.0029 -0.0012 -0.0146 -0.0080 -0.0047 -0.0088 0.0102 0.0027 -0.0134 0.0042 86 O23 3d1- 0.0100 -0.0032 0.0060 0.0038 -0.0062 -0.0130 0.0119 0.0055 -0.0061 -0.0052 87 O23 3d0 0.0071 0.0008 0.0106 0.0031 0.0116 -0.0064 0.0020 -0.0138 0.0056 0.0137 88 O23 3d1+ 0.0066 0.0006 -0.0017 0.0083 0.0039 0.0104 0.0073 0.0116 0.0036 -0.0058 89 O23 3d2+ 0.0028 -0.0113 0.0027 0.0052 0.0025 -0.0062 -0.0048 0.0084 0.0013 0.0226 90 N12 1s 0.0003 0.0031 -0.0148 -0.0302 0.0002 -0.0202 -0.0680 -0.0191 0.0034 -0.0349 91 N12 2px 0.0088 0.2120 -0.1535 0.1648 -0.0284 -0.0810 0.0470 -0.0640 0.0692 -0.0231 92 N12 2px -0.0572 0.6929 -0.6884 0.6661 -0.0991 -0.4631 0.5201 -0.3688 0.3943 0.0252 93 N12 2py 0.1307 -0.0923 -0.0267 0.0303 0.0229 0.0103 0.1101 0.0319 -0.0359 -0.0585 94 N12 2py 0.3936 -0.1858 -0.1458 0.0437 0.1686 0.1749 1.1282 0.5214 -0.0328 0.0530 95 N12 2pz -0.1109 0.0144 0.1177 -0.0601 -0.0660 0.0866 0.0195 -0.0818 -0.0847 0.0342 96 N12 2pz -0.3600 0.0384 0.3004 -0.3768 -0.1447 0.6637 0.4776 -0.8148 -0.4053 1.1769 97 N3 1s -0.0068 0.0145 -0.0117 -0.0103 0.0033 0.0157 -0.0275 0.0359 0.0041 0.0347 98 N3 2px 0.1068 0.0381 -0.1677 0.0263 -0.0036 -0.0318 -0.0805 -0.0266 0.0209 0.0139 99 N3 2px 0.2787 0.1725 -0.6113 0.1742 -0.0487 -0.0941 -0.6868 0.0593 0.2906 0.5950 100 N3 2pz 0.0417 -0.0427 -0.0619 0.0402 -0.0072 -0.0036 0.0235 -0.0620 0.0442 0.0675 101 N3 2pz 0.0855 -0.1201 -0.2450 0.0728 -0.0519 -0.1100 0.2374 -0.6240 -0.0322 0.1697 102 N45 1s 0.0190 0.0147 0.0177 0.0505 -0.0345 0.0301 -0.0195 0.0115 -0.0527 0.0217 103 N45 2px 0.1008 0.0273 0.0350 -0.1117 -0.0431 -0.1134 0.0178 0.0460 0.0267 0.0252 104 N45 2px 0.5428 0.0558 0.3653 -0.6000 -0.4541 -1.3102 0.1512 0.2277 0.3419 0.2590 105 N45 2py -0.1079 -0.0432 -0.1199 -0.0411 0.0513 -0.0419 0.0131 0.0917 -0.0020 -0.0221 106 N45 2py -0.6599 -0.2970 -0.6115 -0.1426 0.5303 0.0254 0.1364 0.8528 0.4306 -0.6953 107 N45 2pz 0.0369 0.0329 -0.0321 -0.0689 0.0532 0.0311 0.0520 0.0266 0.0728 -0.0431 108 N45 2pz -0.3083 0.3167 -0.7591 -0.7867 -0.3392 0.1880 0.1551 0.3455 0.1092 -0.1192 109 N6 1s -0.0026 -0.0320 0.0081 0.0029 -0.0234 0.0024 -0.0032 -0.0286 0.0467 -0.0106 110 N6 2px 0.0366 -0.0387 0.0172 0.0348 0.0041 0.0453 -0.0118 -0.0105 -0.0484 -0.0187 111 N6 2px 0.2155 -0.3542 -0.0121 0.1062 0.0963 0.6723 -0.0751 -0.4804 0.1793 -0.0695 112 N6 2pz -0.0702 0.0183 -0.0195 -0.0591 -0.0110 -0.0735 0.0200 0.0124 -0.0931 -0.0071 113 N6 2pz -0.3583 -0.1636 -0.3443 -0.6030 -0.4309 -0.5516 0.0971 0.0065 -0.0511 0.1293 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2477 0.2657 0.2803 0.3207 0.4011 0.4469 0.6373 0.6696 0.7275 0.7871 1 FE1 1s 0.0146 0.0025 -0.0025 -0.0019 -0.0050 0.0966 -0.0360 -0.0043 0.0547 -0.0043 2 FE1 1s 0.0431 0.0078 -0.0122 -0.0052 -0.0060 0.1396 -0.0950 -0.0121 0.1677 -0.0130 3 FE1 1s -0.0154 -0.0032 0.0208 0.0006 -0.0370 0.6008 -0.0469 -0.0016 -0.0369 0.0022 4 FE1 1s 1.7075 -0.1332 0.5432 -0.2530 0.3229 -4.9626 0.1755 0.0000 0.4696 0.0011 5 FE1 1s 0.5965 -0.0046 4.4791 -1.8498 0.4943 -2.0135 -0.9465 -0.2143 0.2344 -0.2166 6 FE1 1s -0.3907 0.0008 0.0306 -0.0650 0.0631 -0.2297 0.3164 -0.0059 0.2644 -0.0368 7 FE1 2px 0.0010 -0.0030 0.0052 0.0016 -0.0140 -0.0003 -0.0009 0.0017 0.0038 0.0030 8 FE1 2px 0.0072 -0.0219 0.0380 0.0120 -0.1019 -0.0023 -0.0064 0.0127 0.0281 0.0222 9 FE1 2px 0.0133 -0.0561 0.0291 0.0078 -0.1694 -0.0074 0.0038 -0.0099 -0.0095 -0.0252 10 FE1 2px -0.3321 1.8591 -0.3236 -0.2542 2.7598 0.1287 -0.0593 0.4047 0.0030 0.2508 11 FE1 2px -0.0355 -1.0532 -0.5403 0.4429 0.7332 0.0066 0.0783 -0.2440 -0.1605 -0.2325 12 FE1 2pz -0.0082 0.0021 -0.0055 0.0013 0.0000 -0.0121 0.0023 -0.0003 0.0226 -0.0002 13 FE1 2pz -0.0601 0.0151 -0.0397 0.0094 -0.0001 -0.0881 0.0172 -0.0019 0.1680 -0.0018 14 FE1 2pz -0.0596 0.0189 -0.0705 0.0195 0.0058 -0.1385 0.0416 0.0066 -0.1088 0.0056 15 FE1 2pz 1.1748 -0.3431 1.6260 -0.4442 -0.1218 3.4677 -1.2878 -0.1535 0.0806 -0.1071 16 FE1 2pz 0.2888 -0.0768 -0.2209 0.2574 -0.1449 0.6280 -0.2112 0.0533 -0.7482 0.0929 17 FE1 3d0 -0.0294 -0.0217 0.0989 -0.0283 0.0095 0.0548 0.0270 0.0040 -0.1504 0.0002 18 FE1 3d0 -0.1306 -0.0342 0.0862 -0.0095 -0.0030 -0.0069 -0.0570 -0.0039 0.1531 0.0038 19 FE1 3d0 0.8407 1.0415 -3.7546 0.8660 -0.1871 -0.8664 1.0398 0.1950 -0.2513 0.1870 20 FE1 3d1+ 0.0028 -0.1050 -0.0233 -0.0481 -0.0304 -0.0058 0.0022 -0.0007 -0.0157 -0.1180 21 FE1 3d1+ -0.0061 -0.0716 -0.0494 -0.0901 -0.0342 0.0012 -0.0188 0.0294 0.0873 0.2871 22 FE1 3d1+ 0.0775 0.1547 0.7291 2.5968 -2.0544 -0.0490 0.0869 -0.2583 -0.0691 -0.2179 23 FE1 3d2+ -0.0088 0.0524 -0.0329 -0.0771 0.0214 -0.0041 -0.0016 0.0263 -0.0030 -0.0187 24 FE1 3d2+ -0.0055 0.0612 -0.0285 -0.1378 0.0294 0.0030 0.0116 -0.0611 -0.0443 -0.0360 25 FE1 3d2+ 0.1858 -0.2726 0.8850 3.3000 1.6375 0.1443 0.0059 -0.2039 0.1429 -0.1865 26 FE1 4f0 -0.0006 0.0007 -0.0006 -0.0002 -0.0006 0.0068 -0.0004 0.0001 -0.0027 0.0001 27 FE1 4f1+ -0.0002 -0.0008 0.0001 0.0019 -0.0014 -0.0001 0.0002 0.0020 -0.0003 -0.0023 28 FE1 4f2+ -0.0001 0.0020 0.0001 0.0011 0.0071 0.0005 -0.0001 -0.0002 0.0001 -0.0014 29 FE1 4f3+ 0.0020 -0.0001 -0.0003 -0.0010 -0.0006 0.0075 -0.0014 -0.0001 0.0020 -0.0002 30 FE2 1s -0.0617 -0.0026 -0.0189 0.0119 -0.0014 -0.0092 -0.0187 0.0012 -0.0067 0.0015 31 FE2 1s -0.1351 -0.0107 -0.0275 0.0262 -0.0039 -0.0154 -0.1112 -0.0003 -0.0385 0.0031 32 FE2 1s -0.1866 0.0159 -0.1301 0.0400 -0.0009 -0.0575 0.2449 0.0186 0.0773 0.0075 33 FE2 1s 1.2187 -0.7151 3.1917 -0.8982 0.1640 0.2603 -2.0621 -0.2561 -0.0392 -0.1723 34 FE2 1s -0.5114 0.3698 -5.5416 2.1817 -0.6228 2.5394 1.3861 0.2798 -0.3163 0.2793 35 FE2 1s 0.0132 -0.0281 -0.1506 0.1163 -0.0668 0.4744 -0.1150 0.0249 -0.3293 0.0385 36 FE2 2px -0.0018 0.0074 -0.0001 0.0004 0.0095 0.0006 0.0008 -0.0154 -0.0001 -0.0020 37 FE2 2px -0.0134 0.0553 -0.0005 0.0027 0.0712 0.0048 0.0064 -0.1172 -0.0010 -0.0150 38 FE2 2px -0.0038 0.0068 -0.0047 0.0029 0.0348 0.0011 -0.0055 0.0887 0.0014 0.0127 39 FE2 2px 0.1458 -0.0539 0.3045 -0.0231 -1.5594 -0.0760 0.0529 -0.5835 -0.0433 -0.1720 40 FE2 2px 0.0667 -0.5000 -0.1342 -0.1152 -0.4621 -0.0258 -0.0361 0.4495 0.0527 0.3606 41 FE2 2pz -0.0061 -0.0024 0.0166 -0.0065 0.0013 0.0055 0.0226 0.0010 -0.0013 -0.0001 42 FE2 2pz -0.0457 -0.0176 0.1236 -0.0486 0.0099 0.0413 0.1713 0.0077 -0.0098 -0.0004 43 FE2 2pz -0.0953 -0.0055 0.0107 0.0001 0.0016 -0.0604 -0.0854 -0.0043 0.0229 0.0002 44 FE2 2pz 1.5893 -0.2387 0.3403 0.0657 -0.0938 1.6503 -0.3498 -0.0504 0.1501 -0.0424 45 FE2 2pz -0.2799 0.0867 -1.6120 0.6417 -0.1981 0.9691 -0.3117 0.0399 -0.4664 0.0706 46 FE2 3d0 0.0551 -0.0051 -0.0268 0.0105 -0.0067 0.1614 -0.0693 0.0070 -0.2678 0.0106 47 FE2 3d0 -0.0928 -0.0162 0.0475 -0.0157 0.0053 -0.1148 0.1267 -0.0141 0.5985 -0.0249 48 FE2 3d0 1.6906 -0.0902 1.9240 -0.5720 0.0294 0.6546 -1.0306 -0.1447 -0.9149 -0.0809 49 FE2 3d1+ 0.0004 0.0315 0.0193 -0.0321 -0.0266 -0.0004 0.0105 -0.2325 -0.0093 0.2702 50 FE2 3d1+ 0.0049 0.0061 0.0200 -0.0031 0.0491 0.0002 -0.0413 0.7292 0.0162 -0.6111 51 FE2 3d1+ 0.0121 -0.4554 -0.1061 1.2814 -1.5122 -0.0496 0.1163 -1.0744 0.0019 0.6432 52 FE2 3d2+ -0.0172 0.0329 -0.0360 0.0316 -0.0231 -0.0007 0.0178 -0.0705 0.0120 -0.4200 53 FE2 3d2+ 0.0093 0.0082 0.0405 -0.0025 0.0188 0.0010 -0.0454 0.2912 -0.0265 0.9900 54 FE2 3d2+ 0.1976 -0.6047 0.1055 -1.3143 0.3252 -0.0090 -0.0004 -0.2645 0.0072 -1.0080 55 FE2 4f0 -0.0021 0.0002 -0.0028 0.0010 0.0000 -0.0055 0.0032 0.0001 0.0021 0.0003 56 FE2 4f1+ -0.0001 -0.0003 -0.0011 -0.0007 0.0027 0.0001 -0.0001 0.0025 -0.0001 0.0001 57 FE2 4f2+ 0.0000 0.0002 0.0006 0.0012 0.0007 0.0000 -0.0001 0.0027 0.0002 0.0007 58 FE2 4f3+ -0.0004 -0.0002 0.0007 0.0002 -0.0001 0.0001 -0.0011 -0.0002 0.0003 0.0001 59 H1 1s -0.0657 -0.1038 -0.0827 -0.0008 -0.0436 -0.0235 0.0242 0.0858 0.0964 -0.0327 60 H1 1s -1.0934 -1.8143 -1.0628 0.0485 -0.3873 1.0880 0.1366 -0.0311 -0.0922 0.1811 61 H23 1s -0.1279 0.1344 -0.0166 0.0286 0.0320 -0.0270 0.0494 -0.0838 0.2281 0.0390 62 H23 1s -2.2788 2.0181 -0.1983 0.2830 0.1469 2.2647 0.2647 0.1097 -0.2546 -0.1369 63 O1 1s -0.0398 -0.0416 -0.0329 0.0033 0.0569 -0.0441 0.0212 0.0082 -0.0534 -0.0114 64 O1 1s 0.4520 0.4545 0.2364 -0.2210 -1.1890 0.1699 -0.0496 0.2463 0.0072 -0.0163 65 O1 2px 0.0990 0.1757 0.0228 -0.0154 0.0218 -0.2109 -0.0109 0.0610 -0.0018 -0.0472 66 O1 2px 0.3248 0.6168 0.0035 -0.0803 0.4013 -0.6284 0.0656 -0.0284 -0.1002 -0.0687 67 O1 2px 1.3641 2.4755 1.2028 -0.7433 -0.5497 -1.0622 -0.2663 0.1641 -0.0585 0.0311 68 O1 2pz 0.0756 -0.0723 -0.0477 -0.0256 -0.1143 0.0485 -0.0680 0.0388 0.1041 0.0093 69 O1 2pz 0.1928 -0.2048 -0.1797 -0.0685 -0.4388 0.1259 -0.0489 -0.0489 -0.0292 0.0018 70 O1 2pz -0.5172 0.0425 -1.8825 -1.1602 -0.1695 -0.0213 0.8606 0.2798 0.3537 0.0050 71 O1 3d0 0.0103 0.0001 0.0084 0.0104 0.0049 0.0153 -0.0060 0.0044 -0.0252 0.0086 72 O1 3d1+ 0.0046 -0.0002 -0.0005 0.0043 0.0028 0.0019 -0.0104 0.0291 0.0162 -0.0139 73 O1 3d2+ 0.0017 -0.0065 -0.0085 0.0038 -0.0190 -0.0077 0.0029 0.0255 0.0288 -0.0096 74 O23 1s -0.0893 0.0342 0.0043 0.0214 -0.0516 -0.0961 0.0427 0.0053 -0.0919 0.0228 75 O23 1s 0.9139 -0.4147 -0.2696 0.1985 1.1270 0.5011 -0.0737 -0.2421 0.0519 0.0408 76 O23 2px -0.0992 0.0460 0.1006 0.1391 -0.0226 0.2154 -0.0019 0.0131 0.0374 0.2037 77 O23 2px -0.3325 0.1196 0.3137 0.4922 0.0144 0.6616 -0.0566 0.0594 0.0292 -0.2746 78 O23 2px -1.2440 1.6292 1.0370 0.5255 0.1862 1.1068 0.1997 -0.0750 0.1550 -0.6574 79 O23 2py -0.1900 0.1691 -0.0020 -0.1254 0.0095 0.3636 0.0229 0.0670 -0.0512 -0.1794 80 O23 2py -0.6696 0.5336 0.0718 -0.4443 0.3348 1.1393 -0.1048 -0.0829 0.0746 0.0767 81 O23 2py -2.7648 1.9590 -0.7278 -0.6218 -0.9737 1.7717 0.3826 0.3363 0.0502 0.4345 82 O23 2pz 0.1420 0.1107 -0.0398 0.0259 0.1056 0.1165 -0.1315 -0.0582 0.1723 -0.0307 83 O23 2pz 0.3559 0.3530 -0.1698 0.1267 0.3881 0.3175 -0.1143 0.0483 -0.0880 0.0168 84 O23 2pz -1.7072 0.5740 -4.1957 3.1337 -0.1847 0.0831 1.9009 0.0570 0.6905 0.2352 85 O23 3d2- 0.0013 0.0101 -0.0187 -0.0014 0.0291 -0.0091 0.0082 -0.0187 0.0492 -0.0158 86 O23 3d1- -0.0039 -0.0064 0.0124 0.0058 0.0020 -0.0028 0.0114 0.0377 -0.0211 -0.0188 87 O23 3d0 0.0150 -0.0043 -0.0036 -0.0114 -0.0057 0.0281 -0.0101 -0.0035 -0.0493 -0.0078 88 O23 3d1+ -0.0010 0.0058 0.0090 -0.0137 0.0058 -0.0015 0.0072 -0.0007 -0.0231 0.0094 89 O23 3d2+ -0.0040 -0.0080 -0.0076 -0.0053 0.0176 0.0062 -0.0031 0.0195 -0.0334 -0.0477 90 N12 1s 0.0001 -0.0376 0.0026 0.0007 0.0467 -0.0171 -0.0260 0.0058 0.0879 0.0190 91 N12 2px -0.0022 -0.0400 -0.0874 -0.0464 0.0269 -0.0407 0.1054 0.0136 -0.3328 0.0153 92 N12 2px 0.2119 0.0346 -0.9544 -1.4071 -0.5911 0.0703 -0.1041 0.1723 0.4189 0.2728 93 N12 2py 0.0307 0.0102 -0.0479 0.0961 0.0284 -0.0786 0.2074 -0.0277 -0.6671 -0.1027 94 N12 2py 0.6629 0.7091 -0.3034 1.4588 0.3611 0.2288 -0.1169 0.0655 0.6520 0.1830 95 N12 2pz -0.0584 -0.0488 0.0816 -0.0567 0.0668 -0.0472 0.1034 -0.0626 -0.3962 -0.0897 96 N12 2pz -0.7179 -0.0684 1.2618 -1.0778 0.5113 0.0028 -0.3875 0.0229 0.8777 0.0945 97 N3 1s -0.0032 0.0411 0.0010 -0.0052 -0.0441 -0.0134 -0.0046 -0.0135 0.0152 -0.0262 98 N3 2px -0.0139 -0.0377 0.0573 0.0144 0.0130 0.0325 -0.0698 -0.0424 0.1813 -0.0815 99 N3 2px -0.4559 0.1812 0.5073 0.3801 0.1448 -0.0514 -0.0323 0.1179 -0.0179 0.2390 100 N3 2pz -0.0491 -0.0113 0.0289 0.0549 -0.0712 -0.0397 0.0532 0.1168 -0.1820 0.1692 101 N3 2pz -0.2315 -0.6736 0.7975 0.5710 -0.2973 0.0181 -0.1613 -0.2220 0.4036 -0.3258 102 N45 1s 0.0160 -0.0217 -0.0088 0.0115 -0.0173 -0.0111 -0.0891 -0.0921 -0.0147 -0.0113 103 N45 2px 0.0742 -0.0125 0.0915 -0.0057 -0.0525 0.0680 0.3729 0.0127 0.0445 0.1146 104 N45 2px -0.0475 0.2369 0.3802 0.4899 -0.3461 -0.1653 -0.5293 -0.7171 -0.2147 0.1959 105 N45 2py 0.1366 -0.0250 0.1593 -0.1214 0.0410 0.1260 0.6278 0.4896 0.0916 -0.0348 106 N45 2py 0.1183 -0.0124 0.8355 -0.9291 0.2098 -0.2768 -0.9915 -0.6400 -0.3875 -0.4247 107 N45 2pz -0.0556 0.0412 -0.0193 -0.0067 -0.0128 -0.0612 -0.3652 -0.3228 -0.1149 -0.0988 108 N45 2pz 0.6798 -0.0492 0.5905 -0.5216 0.3241 0.2389 0.6317 0.6595 -0.0310 -0.0050 109 N6 1s 0.0057 0.0202 0.0048 -0.0063 0.0168 -0.0045 -0.0533 0.0818 -0.0070 0.0068 110 N6 2px -0.0661 -0.0145 -0.0654 0.0043 -0.0074 -0.0750 -0.4154 0.3685 -0.0494 0.0075 111 N6 2px -0.0248 0.1461 -0.3488 -0.1275 -0.0506 0.1513 0.6302 -0.7426 0.1954 -0.1940 112 N6 2pz -0.0189 -0.0234 -0.0157 0.0372 -0.0013 -0.0293 -0.2056 0.2794 -0.0499 0.0867 113 N6 2pz 0.3195 0.0516 0.2937 0.2652 -0.3136 0.1092 0.4056 -0.6331 -0.0258 0.0019 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8398 0.8823 0.9353 1.0636 1.1575 1.1734 1.1881 1.2000 1.2248 1.2647 1 FE1 1s 0.0252 -0.0067 0.0020 0.0016 0.0284 0.0255 -0.0021 -0.0077 0.0029 -0.0386 2 FE1 1s -0.0090 -0.0415 0.0089 0.0059 0.0931 0.0866 -0.0095 -0.0076 0.0087 -0.0931 3 FE1 1s 0.3887 0.1013 -0.0133 -0.0051 -0.0226 -0.0336 0.0108 -0.0647 0.0022 -0.0805 4 FE1 1s -2.1445 -0.5423 0.0697 0.0359 -0.9161 -0.6898 0.0826 0.3038 -0.1483 -0.1453 5 FE1 1s 0.4230 0.2799 -0.0535 0.0818 -2.2230 -2.0858 0.4178 -1.0021 -0.2473 1.0866 6 FE1 1s -0.1497 -0.1642 0.0213 -0.0229 0.2422 0.1210 0.0495 -0.2103 0.0152 0.1426 7 FE1 2px -0.0053 0.0204 -0.0010 -0.0011 -0.0059 0.0079 -0.0001 -0.0034 0.0059 -0.0005 8 FE1 2px -0.0399 0.1528 -0.0075 -0.0082 -0.0450 0.0604 -0.0008 -0.0257 0.0448 -0.0042 9 FE1 2px 0.0159 -0.0776 0.0052 0.0047 0.0293 -0.0356 0.0022 0.0170 -0.0398 0.0056 10 FE1 2px 0.0543 -0.0181 0.2275 -0.0779 -0.6868 0.6207 -0.8934 -0.2441 0.7177 -0.0407 11 FE1 2px 0.2003 -0.7282 0.0652 -0.2752 0.0321 -0.0580 0.3563 0.1056 -0.1046 -0.0219 12 FE1 2pz -0.0107 -0.0054 0.0010 0.0008 -0.0016 0.0016 -0.0010 0.0047 0.0006 0.0071 13 FE1 2pz -0.0798 -0.0404 0.0078 0.0062 -0.0117 0.0119 -0.0076 0.0356 0.0044 0.0541 14 FE1 2pz -0.0815 0.0034 -0.0029 -0.0038 0.0000 -0.0114 0.0009 0.0078 -0.0037 0.0535 15 FE1 2pz 1.9043 0.3277 -0.0481 -0.0229 0.4998 0.3015 0.0546 -0.6841 0.0721 -0.7190 16 FE1 2pz 0.8148 0.4457 -0.0569 0.0122 -0.0601 0.0363 -0.0897 0.1026 0.0415 -0.1897 17 FE1 3d0 -0.3490 -0.0650 0.0040 -0.0049 0.2576 0.2145 -0.0127 -0.1655 0.0384 -0.3386 18 FE1 3d0 0.5360 0.1170 -0.0090 0.0097 -0.6428 -0.5407 0.0394 0.3595 -0.0938 0.8031 19 FE1 3d0 -1.4744 0.0214 0.0030 0.0296 0.7746 0.8799 -0.2777 0.2587 0.1939 0.1050 20 FE1 3d1+ 0.0262 -0.0484 0.1245 0.3546 -0.1403 0.1438 -0.0748 -0.0295 0.1440 0.0106 21 FE1 3d1+ -0.1112 0.3086 -0.2750 -0.6950 0.4574 -0.4566 0.2630 0.1069 -0.4478 -0.0099 22 FE1 3d1+ 0.1633 -0.9811 0.4118 0.8376 -0.0226 0.1997 0.6315 0.1564 -0.0676 0.1679 23 FE1 3d2+ -0.0062 0.0362 0.0971 0.4311 0.1315 -0.0855 0.1837 0.0435 -0.0622 0.0174 24 FE1 3d2+ 0.0653 -0.2308 -0.1437 -0.9737 -0.4082 0.2895 -0.4878 -0.1299 0.2379 -0.0537 25 FE1 3d2+ -0.0889 0.1581 0.2306 1.3445 -0.0374 0.2233 0.3459 0.0903 0.1983 0.1701 26 FE1 4f0 -0.0043 -0.0009 0.0002 0.0002 -0.0077 -0.0063 0.0008 0.0023 -0.0009 0.0065 27 FE1 4f1+ 0.0002 0.0003 0.0038 -0.0004 0.0002 0.0004 -0.0001 0.0001 -0.0003 -0.0002 28 FE1 4f2+ 0.0002 0.0005 0.0011 0.0001 -0.0033 0.0028 -0.0007 -0.0008 0.0031 -0.0006 29 FE1 4f3+ 0.0042 0.0005 0.0000 -0.0001 -0.0024 -0.0027 0.0010 -0.0022 -0.0004 -0.0041 30 FE2 1s -0.0159 -0.0040 0.0014 0.0007 -0.0073 -0.0006 -0.0051 0.0427 -0.0015 0.0431 31 FE2 1s -0.0417 -0.0104 0.0039 0.0020 -0.0172 0.0027 -0.0166 0.1361 -0.0046 0.1212 32 FE2 1s -0.0410 -0.0104 0.0025 0.0015 -0.0200 -0.0157 0.0025 -0.0107 0.0011 0.0657 33 FE2 1s 1.2907 0.0730 -0.0274 -0.0242 -0.5792 -0.6767 0.2540 -0.6447 -0.1436 -1.1171 34 FE2 1s -0.3366 -0.0956 0.0372 -0.0436 1.9655 1.8861 -0.3494 0.5042 0.3062 -1.0987 35 FE2 1s 0.1463 0.1349 -0.0174 0.0092 -0.0408 0.0493 -0.0961 0.4155 -0.0134 -0.0862 36 FE2 2px -0.0004 0.0057 0.0111 0.0005 -0.0060 0.0068 -0.0016 -0.0018 0.0001 -0.0010 37 FE2 2px -0.0031 0.0432 0.0851 0.0040 -0.0468 0.0523 -0.0122 -0.0140 0.0009 -0.0078 38 FE2 2px 0.0030 -0.0292 -0.0516 0.0068 0.0363 -0.0393 0.0121 0.0118 -0.0008 0.0060 39 FE2 2px -0.0038 -0.0880 -0.0895 -0.0826 0.0053 -0.0029 -0.0633 -0.0157 -0.1439 0.0504 40 FE2 2px -0.0200 -0.0014 -0.3707 -0.0461 0.2135 -0.3002 0.0480 0.0625 0.3400 -0.0477 41 FE2 2pz -0.0069 -0.0005 -0.0001 0.0001 -0.0058 -0.0057 0.0009 -0.0023 -0.0008 0.0054 42 FE2 2pz -0.0527 -0.0040 -0.0007 0.0009 -0.0449 -0.0439 0.0072 -0.0182 -0.0064 0.0420 43 FE2 2pz 0.0395 0.0019 0.0013 0.0003 -0.0088 0.0021 -0.0062 0.0572 -0.0014 0.0475 44 FE2 2pz 0.9765 0.0639 -0.0077 -0.0267 0.4762 0.2686 0.1180 -0.8215 0.0728 -1.2595 45 FE2 2pz -0.1774 -0.0196 0.0009 -0.0117 0.4759 0.5439 -0.2044 0.8162 0.0107 -0.5825 46 FE2 3d0 -0.3567 -0.0410 0.0037 0.0066 -0.1666 -0.1316 0.0142 0.0488 -0.0160 0.2125 47 FE2 3d0 0.8712 0.0953 -0.0077 -0.0189 0.4716 0.3678 -0.0280 -0.2038 0.0506 -0.6758 48 FE2 3d0 -0.1493 0.1103 -0.0442 0.0101 -0.2351 -0.3413 0.1801 -0.9485 0.0158 0.2501 49 FE2 3d1+ 0.0209 -0.1166 -0.3348 0.1545 -0.0354 0.0506 0.0225 -0.0010 0.0182 0.0061 50 FE2 3d1+ -0.0331 0.2112 0.7127 -0.3690 0.0833 -0.1347 -0.0779 0.0000 -0.0145 -0.0187 51 FE2 3d1+ 0.0454 -0.4678 -0.2288 0.2674 -0.1388 0.3483 0.5455 0.0914 -0.1944 0.1109 52 FE2 3d2+ -0.0366 0.1126 -0.3020 0.0318 0.0350 -0.0531 -0.0517 -0.0091 0.0161 -0.0045 53 FE2 3d2+ 0.0972 -0.3358 0.6768 -0.0757 -0.0888 0.1308 0.1301 0.0256 -0.0129 0.0110 54 FE2 3d2+ -0.1560 0.8635 -0.5629 -0.0502 0.3046 -0.5391 -0.5991 -0.0925 0.0810 -0.1025 55 FE2 4f0 0.0002 0.0003 0.0004 0.0000 -0.0072 -0.0057 0.0007 0.0033 -0.0012 0.0137 56 FE2 4f1+ 0.0003 -0.0005 0.0016 0.0021 -0.0005 0.0009 0.0032 0.0006 0.0027 -0.0002 57 FE2 4f2+ -0.0002 -0.0002 0.0009 -0.0001 0.0026 -0.0032 0.0002 0.0004 0.0029 0.0001 58 FE2 4f3+ 0.0006 -0.0001 0.0001 0.0001 -0.0008 0.0004 -0.0003 0.0035 -0.0007 -0.0020 59 H1 1s -0.0277 -0.1806 0.0975 0.0530 -0.6470 -0.0848 -0.4914 -0.2905 0.0491 -0.3400 60 H1 1s 0.1764 0.1283 -0.3213 -0.2885 1.7256 -0.1433 1.3259 0.7160 -0.4789 0.7358 61 H23 1s -0.1478 0.0837 -0.0694 0.0000 -0.5437 -0.9163 0.7615 -0.2880 -0.1585 -0.8388 62 H23 1s 0.4399 0.1384 0.2789 0.2076 0.8031 2.3732 -1.9161 0.4128 0.7914 1.7924 63 O1 1s 0.0184 -0.0169 0.0986 -0.0424 -0.0235 0.0541 -0.0673 -0.0017 0.0574 -0.0721 64 O1 1s 0.3037 -0.0442 0.1458 -0.0294 0.0290 -0.2102 0.0637 -0.0355 -0.1948 -0.1812 65 O1 2px 0.0211 0.0004 0.1323 -0.0036 0.2740 -0.0649 0.1839 0.1603 -0.0801 0.2199 66 O1 2px -0.2487 -0.1556 0.0573 -0.0454 -0.6229 0.4520 -0.5243 -0.2709 0.4414 -0.2874 67 O1 2px -0.3033 0.1592 0.4532 0.0551 -1.0791 0.1838 -0.9326 -0.6161 0.1469 -0.3289 68 O1 2pz -0.0434 0.0801 0.2099 -0.0083 -0.0109 0.0713 0.0143 0.0729 0.0681 -0.0354 69 O1 2pz 0.2007 0.0974 -0.0994 0.0798 0.1939 -0.2800 0.1903 -0.0096 -0.2454 0.0608 70 O1 2pz -0.7703 0.5145 -0.4520 -0.5451 0.7291 0.3917 -0.6907 0.1172 0.0322 -0.1946 71 O1 3d0 0.0041 0.0023 0.0139 -0.0606 0.0743 0.0154 0.0327 0.0030 -0.0074 -0.0280 72 O1 3d1+ 0.0242 0.0193 0.0568 0.0034 0.0039 0.0040 0.0053 -0.0060 -0.0041 0.0059 73 O1 3d2+ 0.0140 -0.0217 0.0302 0.0093 -0.0835 -0.0320 -0.0639 -0.0331 -0.0049 -0.0372 74 O23 1s 0.0091 0.0556 -0.1047 0.0362 0.0829 -0.0037 0.0492 0.0305 -0.0551 -0.1485 75 O23 1s 0.5686 0.2914 -0.1699 0.0390 -0.3682 -0.0731 -0.0047 -0.1746 0.1777 -0.4495 76 O23 2px -0.0663 0.1740 -0.0092 -0.0876 -0.0116 -0.1931 0.0533 -0.0831 0.0295 -0.2365 77 O23 2px 0.3642 -0.2184 0.0518 -0.0842 -0.1716 0.2632 -0.1861 0.0417 0.0683 0.2822 78 O23 2px 0.0212 1.2843 0.3505 1.0106 0.2057 0.8169 -0.8733 0.1400 0.3095 0.4941 79 O23 2py 0.0086 -0.1287 0.1675 0.0601 -0.0623 -0.3300 0.2989 -0.0872 -0.1635 -0.3982 80 O23 2py 0.5404 0.1531 0.0167 -0.0093 -0.3840 0.6273 -0.5928 -0.0500 0.5335 0.4469 81 O23 2py 0.5798 -0.4447 0.3201 -0.5847 0.3551 1.2571 -0.9950 0.4388 0.1405 0.7490 82 O23 2pz -0.0204 -0.1613 -0.1910 0.0200 0.0373 0.0048 -0.0591 0.1689 -0.0883 -0.0374 83 O23 2pz 0.4516 0.1464 0.0586 -0.0915 -0.2898 0.1340 -0.1503 -0.2383 0.2644 0.0488 84 O23 2pz -1.1572 -1.2607 0.5913 0.4962 1.2154 1.4741 0.3617 0.7147 0.2211 -0.0644 85 O23 3d2- 0.0182 0.0057 -0.0053 0.0608 -0.0884 -0.1065 0.0988 -0.0302 0.0015 -0.0861 86 O23 3d1- -0.0543 0.0410 0.0405 -0.0234 -0.0237 0.0153 -0.0117 0.0001 -0.0002 -0.0065 87 O23 3d0 0.0063 0.0093 -0.0171 0.0534 0.0838 0.1131 -0.0532 -0.0196 0.0262 -0.0373 88 O23 3d1+ -0.0141 -0.0436 0.0434 0.0507 0.0181 -0.0254 0.0194 0.0136 -0.0077 0.0029 89 O23 3d2+ -0.0046 -0.0180 0.0433 0.1102 0.0543 0.0660 -0.0370 0.0228 0.0282 0.0547 90 N12 1s -0.0722 0.0536 -0.0081 0.0115 0.0028 0.0007 -0.0049 0.0048 -0.0010 0.0166 91 N12 2px 0.1856 -0.0100 0.0010 -0.1567 0.1210 -0.1036 -0.0814 -0.0484 0.0892 -0.0600 92 N12 2px -0.3880 0.3886 -0.0792 -0.2145 0.3222 -0.0299 0.0890 0.0575 -0.2107 0.0111 93 N12 2py 0.4138 -0.2641 0.0356 0.0457 0.0206 0.0629 0.1743 -0.1039 -0.1046 -0.2593 94 N12 2py -0.5568 0.1985 0.0305 0.3173 0.2216 0.3551 -0.1294 0.0712 0.1556 0.2459 95 N12 2pz 0.2946 -0.1718 -0.0085 -0.0952 -0.0825 -0.2085 0.0083 0.1288 -0.0281 0.1300 96 N12 2pz -0.4415 0.2271 -0.0635 -0.0471 -0.0006 -0.0396 -0.1039 -0.1262 -0.0122 -0.1621 97 N3 1s -0.0040 -0.0948 0.0133 -0.0125 0.0015 -0.0010 0.0075 0.0055 -0.0016 0.0081 98 N3 2px -0.0344 -0.3206 0.0630 0.0493 -0.1559 0.0598 -0.0143 0.0414 0.0271 -0.0027 99 N3 2px 0.0471 0.3974 -0.0305 0.1120 -0.0034 -0.2117 0.1117 0.0036 -0.1074 0.0307 100 N3 2pz 0.0504 0.5744 -0.0478 0.1231 -0.2010 0.0992 -0.1267 -0.0509 0.0874 -0.0756 101 N3 2pz -0.0396 -1.0726 0.1685 -0.0142 0.1121 -0.1013 0.3332 0.0964 -0.1365 0.0713 102 N45 1s 0.0136 0.0261 0.0226 -0.0033 -0.0037 0.0035 -0.0008 -0.0014 -0.0156 -0.0186 103 N45 2px -0.0449 -0.0960 -0.0178 0.0629 0.3295 -0.6066 -0.3216 0.3616 0.9332 -0.1257 104 N45 2px 0.0304 -0.0935 0.1429 0.0188 -0.4616 0.5944 0.4647 -0.2772 -0.9398 0.2195 105 N45 2py -0.0836 -0.0724 -0.3449 -0.0333 -0.3395 0.4650 0.3865 0.5021 -0.1305 -0.0751 106 N45 2py -0.0246 0.4051 -0.0112 0.0003 0.1003 -0.6040 -0.5053 -0.4569 0.0256 0.1449 107 N45 2pz -0.0009 0.1414 0.1944 -0.1518 -0.2278 0.2404 0.2366 0.9197 0.2883 -0.4415 108 N45 2pz -0.1743 -0.0199 -0.0976 0.0063 0.2939 -0.2694 -0.2107 -1.1185 -0.0985 0.5479 109 N6 1s 0.0134 -0.0191 -0.0238 0.0032 0.0026 -0.0066 -0.0013 0.0024 0.0132 -0.0115 110 N6 2px 0.0778 -0.1060 -0.3069 -0.0158 -0.0369 0.0640 0.3132 -0.2004 0.4190 0.0616 111 N6 2px -0.0656 0.1960 0.0962 0.0119 0.0972 0.0786 -0.3296 0.1249 -0.4408 -0.1062 112 N6 2pz 0.0212 -0.0843 -0.2120 0.1744 0.1052 -0.1691 -0.4542 0.3370 -0.4101 -0.2358 113 N6 2pz -0.1046 -0.0094 0.0998 -0.0139 -0.0878 0.2416 0.4593 -0.4567 0.2626 0.3388 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2693 1.2978 1.3349 1.3553 1.4001 1.4266 1.4830 1.5296 1.7020 2.1298 1 FE1 1s -0.0008 -0.0023 -0.0023 0.0008 -0.0021 0.0073 -0.0004 -0.0021 -0.0198 -0.0011 2 FE1 1s -0.0101 -0.0071 0.0023 0.0272 -0.0111 0.0170 0.0004 -0.0052 -0.1665 -0.0041 3 FE1 1s 0.0323 -0.0027 -0.0464 -0.1277 0.0330 0.0694 -0.0098 -0.0098 0.5551 0.0019 4 FE1 1s -0.0510 0.1488 0.3059 0.8046 -0.2038 -0.9085 0.0953 0.1433 -4.2289 0.0109 5 FE1 1s 0.2187 0.2023 0.2808 0.2459 0.5079 1.5003 -0.1314 -0.0066 0.8516 0.0244 6 FE1 1s 0.0071 0.0607 0.1314 0.2612 0.0539 0.1013 0.0198 0.0191 -0.1187 0.0022 7 FE1 2px -0.0251 0.0194 0.0005 0.0006 0.0255 -0.0078 0.0189 -0.0266 0.0004 -0.0455 8 FE1 2px -0.1915 0.1483 0.0036 0.0046 0.1954 -0.0598 0.1448 -0.2053 0.0032 -0.3598 9 FE1 2px 0.1526 -0.1132 0.0045 -0.0043 -0.1139 0.0307 -0.1469 0.1122 -0.0036 0.4467 10 FE1 2px -0.9449 0.8596 0.0387 0.0261 0.4891 -0.1169 -0.3600 0.1913 0.0221 -1.0232 11 FE1 2px -0.3517 0.0737 -0.4909 0.0457 -0.0986 0.0533 0.3412 -0.1504 -0.0216 -0.2261 12 FE1 2pz -0.0035 -0.0037 -0.0027 -0.0046 -0.0018 0.0085 -0.0014 -0.0029 0.0188 -0.0002 13 FE1 2pz -0.0270 -0.0279 -0.0206 -0.0354 -0.0140 0.0650 -0.0110 -0.0226 0.1467 -0.0016 14 FE1 2pz 0.0093 0.0179 0.0230 0.0365 0.0205 -0.0154 0.0077 0.0185 -0.1990 0.0019 15 FE1 2pz 0.1562 -0.0168 -0.1701 -0.4462 0.1476 0.5762 -0.0615 -0.0857 2.9276 -0.0109 16 FE1 2pz -0.0161 -0.1464 -0.2847 -0.5435 -0.1845 -0.4803 -0.0253 -0.0229 0.2838 -0.0043 17 FE1 3d0 0.0192 -0.0285 -0.0786 -0.1461 -0.0044 0.0024 -0.0023 -0.0083 0.1123 -0.0005 18 FE1 3d0 -0.0343 0.0639 0.1723 0.2941 0.0505 0.1194 -0.0049 0.0109 -0.1938 0.0017 19 FE1 3d0 -0.2072 -0.3669 -0.5062 -0.9555 -0.0856 0.0747 -0.0394 -0.0485 -2.0490 -0.0005 20 FE1 3d1+ -0.1520 0.1231 -0.0811 0.0012 0.0357 0.0097 0.2208 0.2544 0.0066 -0.0215 21 FE1 3d1+ 0.6638 -0.5224 0.1833 0.0348 -0.2017 0.0139 -0.5977 -0.4115 -0.0144 0.1385 22 FE1 3d1+ 0.5467 0.1448 -0.5867 -0.0538 0.2112 -0.1252 0.3974 0.1891 -0.0078 0.1671 23 FE1 3d2+ 0.1796 0.0241 0.0328 -0.0212 -0.0019 -0.0259 -0.1260 -0.2414 -0.0055 0.0119 24 FE1 3d2+ -0.7329 0.1251 -0.1851 0.0746 0.1787 0.0150 0.2692 0.4739 0.0139 -0.0934 25 FE1 3d2+ 1.0347 0.1089 -0.8249 0.3125 0.2392 -0.1281 -0.8058 0.3126 0.0091 -0.3264 26 FE1 4f0 -0.0005 0.0007 0.0011 0.0025 -0.0008 0.0003 -0.0002 -0.0008 0.0114 0.0001 27 FE1 4f1+ 0.0029 -0.0001 -0.0008 0.0018 -0.0051 0.0016 -0.0117 0.0065 0.0001 -0.0006 28 FE1 4f2+ -0.0103 -0.0008 -0.0052 0.0021 0.0092 -0.0021 0.0079 0.0012 0.0004 -0.0098 29 FE1 4f3+ 0.0011 0.0004 0.0002 -0.0019 0.0026 0.0063 -0.0002 -0.0002 0.0107 0.0000 30 FE2 1s -0.0102 -0.0023 0.0081 0.0255 -0.0221 -0.0556 0.0029 -0.0005 0.0144 -0.0009 31 FE2 1s -0.0301 -0.0062 0.0250 0.0789 -0.0686 -0.1772 0.0101 -0.0014 0.0415 -0.0034 32 FE2 1s -0.0098 -0.0058 0.0019 0.0051 -0.0060 0.0046 -0.0039 -0.0002 0.0095 0.0027 33 FE2 1s 0.2999 0.2920 0.2056 0.3159 0.2361 0.2621 0.0179 0.0469 1.0640 -0.0024 34 FE2 1s -0.1901 -0.3246 -0.5070 -0.7431 -0.5072 -1.3339 0.0815 -0.0386 -0.3375 -0.0191 35 FE2 1s -0.0243 -0.0427 -0.0901 -0.1760 -0.0426 -0.1017 -0.0076 -0.0138 0.1561 -0.0040 36 FE2 2px -0.0154 0.0015 0.0024 0.0002 0.0192 -0.0055 0.0026 -0.0190 0.0007 0.1312 37 FE2 2px -0.1198 0.0119 0.0189 0.0016 0.1499 -0.0433 0.0204 -0.1490 0.0057 1.0578 38 FE2 2px 0.0948 0.0002 -0.0319 0.0052 -0.1411 0.0420 -0.0758 0.1892 -0.0054 -1.3096 39 FE2 2px 0.3973 -0.1333 0.0443 -0.0381 -0.0988 0.0109 0.6206 -0.4029 -0.0080 1.2295 40 FE2 2px -0.1835 -0.0931 -0.0519 0.0632 0.1307 -0.0197 -0.0851 0.0782 0.0059 0.3733 41 FE2 2pz 0.0005 0.0007 0.0012 0.0011 0.0026 0.0079 -0.0007 0.0000 0.0083 -0.0007 42 FE2 2pz 0.0041 0.0055 0.0094 0.0084 0.0204 0.0620 -0.0058 0.0002 0.0658 -0.0059 43 FE2 2pz -0.0161 -0.0047 0.0074 0.0318 -0.0413 -0.1088 0.0069 -0.0007 -0.0208 0.0068 44 FE2 2pz 0.2252 0.0699 -0.1175 -0.3182 0.2155 0.4196 -0.0022 -0.0045 0.8130 -0.0045 45 FE2 2pz -0.0317 -0.0292 -0.1174 -0.1999 -0.0256 -0.1387 0.0267 -0.0101 0.0742 -0.0115 46 FE2 3d0 -0.0169 0.0030 0.0297 0.0525 -0.0013 0.0211 -0.0028 -0.0019 0.0000 0.0002 47 FE2 3d0 0.0596 -0.0099 -0.1041 -0.1987 0.0256 0.0030 0.0051 0.0003 0.1367 -0.0021 48 FE2 3d0 0.1010 0.0283 0.0614 0.0896 -0.0241 -0.0472 -0.0266 0.0175 0.0970 0.0171 49 FE2 3d1+ 0.0303 0.0014 -0.0575 0.0289 -0.0032 0.0025 -0.0791 0.0945 0.0009 -0.0018 50 FE2 3d1+ -0.1322 -0.0083 0.1641 -0.0834 0.0691 -0.0240 0.3116 -0.3559 -0.0027 0.0076 51 FE2 3d1+ 0.6188 0.0412 -0.1739 -0.0804 -0.0857 -0.0244 0.3849 -0.0246 -0.0174 0.5589 52 FE2 3d2+ 0.0043 0.0227 0.0257 0.0027 -0.0467 0.0125 -0.0810 0.0118 0.0004 -0.0021 53 FE2 3d2+ -0.0647 -0.0329 -0.0627 -0.0230 0.1687 -0.0488 0.2771 -0.0808 -0.0022 -0.0013 54 FE2 3d2+ -0.0228 -0.4428 0.1789 0.1995 -0.2943 0.1586 -0.1494 -0.0031 0.0184 0.3089 55 FE2 4f0 -0.0007 0.0003 0.0018 0.0026 0.0017 0.0058 -0.0001 0.0000 -0.0118 -0.0001 56 FE2 4f1+ -0.0007 0.0008 -0.0030 0.0012 -0.0026 0.0011 -0.0080 0.0131 0.0002 -0.0068 57 FE2 4f2+ -0.0006 0.0037 0.0010 -0.0008 -0.0035 0.0005 -0.0125 0.0075 -0.0001 -0.0043 58 FE2 4f3+ -0.0002 0.0003 0.0002 0.0016 -0.0021 -0.0061 0.0002 0.0001 0.0054 -0.0002 59 H1 1s 0.7792 -0.1355 0.1511 0.0021 -0.0946 -0.0151 -0.2515 0.0178 0.3546 -0.0348 60 H1 1s -1.1547 -0.3079 -0.4282 -0.2534 -0.3652 0.2822 0.4020 0.6015 0.8578 0.2822 61 H23 1s -0.5722 0.2538 -0.1862 -0.0897 0.1248 -0.0621 0.2544 -0.0216 0.7071 0.0282 62 H23 1s 0.6317 -0.1609 0.1901 -0.2066 0.1573 0.1328 -0.4954 -0.7851 1.7187 -0.2929 63 O1 1s -0.0143 0.0486 0.0809 -0.0665 0.0166 -0.0814 -0.0372 0.0212 -0.3129 -0.2333 64 O1 1s 0.4525 -0.1979 0.2256 -0.2162 0.0517 -0.1277 -0.1308 -0.4628 -0.1797 -0.2441 65 O1 2px 0.0143 -0.1735 -0.1280 -0.0234 -0.3533 0.1646 0.0062 0.6047 0.5178 0.0331 66 O1 2px -0.7087 0.6387 0.1360 0.0922 0.7295 -0.3282 0.3502 -0.7751 -1.6625 -0.1342 67 O1 2px 0.8918 0.1060 0.4921 0.0149 0.0032 -0.1847 -0.2485 -0.2274 -0.6556 -0.2139 68 O1 2pz -0.2180 0.2899 -0.0183 0.2037 -0.1157 -0.5455 -0.6912 0.1207 0.0360 -0.0214 69 O1 2pz 0.5978 -0.5839 0.1309 -0.3951 0.1270 0.9439 1.0909 -0.4418 -0.0346 0.2335 70 O1 2pz -0.4872 0.0198 0.0564 0.2435 -0.4948 -0.4052 -0.5043 -0.0603 -0.5485 0.6972 71 O1 3d0 -0.0662 -0.0107 -0.0279 -0.0178 0.0290 -0.0136 0.0331 -0.0337 -0.0142 0.1634 72 O1 3d1+ 0.0065 0.0089 0.0112 -0.0106 0.0353 0.0572 0.1118 -0.0914 -0.0255 -0.1811 73 O1 3d2+ 0.1416 -0.0450 0.0115 0.0058 -0.0284 0.0130 -0.0417 0.0447 0.0871 0.1760 74 O23 1s 0.0402 -0.0384 -0.1121 0.0225 -0.0241 -0.1192 0.0591 0.0161 -0.6198 0.2282 75 O23 1s -0.3469 0.2020 -0.3734 -0.0922 -0.0306 -0.0467 0.1379 0.4862 -0.3131 0.2334 76 O23 2px 0.0350 0.5769 0.6523 -0.3489 -0.7415 0.1676 0.1716 0.3403 -0.5174 0.0892 77 O23 2px -0.2658 -0.7401 -1.1373 0.4755 1.2414 -0.2178 -0.1906 -0.3667 1.6762 -0.2138 78 O23 2px 1.2869 -0.1114 0.5735 0.0777 -0.5684 0.2791 -0.7902 0.0190 0.6773 -0.2566 79 O23 2py 0.1444 -0.4084 -0.4694 0.2901 0.1051 -0.0363 -0.0540 0.5834 -0.8764 -0.0054 80 O23 2py -0.8309 0.9576 0.6321 -0.5924 -0.0039 0.1398 0.4134 -0.8942 2.8657 -0.0589 81 O23 2py -0.0159 -0.0066 0.2066 -0.1116 0.3254 0.1252 0.1329 -0.3881 1.1399 -0.1125 82 O23 2pz 0.1024 -0.3059 0.1399 0.3112 -0.4408 -0.9777 0.7538 -0.0873 0.0673 0.0221 83 O23 2pz -0.4113 0.5962 -0.3579 -0.5241 0.8241 1.7031 -1.2099 0.3741 -0.0386 -0.2371 84 O23 2pz 0.1084 -0.2658 -0.1923 -0.1008 -0.1379 -1.2352 0.6549 0.0682 -1.1329 -0.7106 85 O23 3d2- -0.1019 0.0911 0.0081 -0.0374 0.0049 0.0080 0.0636 -0.0420 0.1465 0.0282 86 O23 3d1- -0.0145 -0.0256 0.0025 0.0160 -0.0127 -0.1109 0.1265 -0.0505 0.0425 -0.0030 87 O23 3d0 0.0676 0.0007 0.0018 -0.0336 -0.0276 -0.0059 -0.0291 0.0372 -0.0269 -0.1625 88 O23 3d1+ 0.0125 0.0401 0.0036 -0.0235 -0.0458 -0.0632 0.0117 -0.0923 0.0201 -0.3424 89 O23 3d2+ 0.0540 0.0347 0.0424 -0.0286 -0.0663 0.0090 0.0292 0.0267 -0.0858 0.3980 90 N12 1s 0.0187 -0.0205 0.0049 0.0140 0.0173 0.0178 -0.0056 0.0111 -0.0175 0.0007 91 N12 2px 0.2900 0.6577 -0.6935 0.5598 -0.4214 0.1628 0.1614 -0.3040 0.0788 0.0525 92 N12 2px -0.2492 -0.7348 0.9334 -0.6606 0.3059 -0.0555 0.0780 0.1128 -0.2855 -0.0244 93 N12 2py -0.2692 -0.2807 0.6737 0.3805 -0.0382 0.0505 -0.1444 -0.0536 0.1498 -0.0447 94 N12 2py 0.4931 0.1324 -0.8053 -0.2978 0.2471 0.0032 -0.2907 0.1245 -0.5007 -0.0263 95 N12 2pz 0.1162 0.0475 -0.3340 -0.9985 0.0269 -0.4779 -0.0628 -0.0129 -0.0177 -0.0054 96 N12 2pz -0.0451 0.0920 0.7150 1.2719 -0.0577 0.3368 -0.0617 -0.0465 0.2960 -0.0405 97 N3 1s -0.0163 0.0289 0.0058 -0.0026 0.0013 0.0108 0.0068 -0.0064 -0.0078 -0.0004 98 N3 2px -0.3295 -0.2875 -0.1788 -0.1195 -0.5292 0.2208 -0.1640 -0.3619 -0.1240 -0.0143 99 N3 2px 0.5028 0.0883 0.1810 0.1775 0.4859 -0.2804 -0.1330 0.2681 0.3162 -0.0325 100 N3 2pz -0.1688 -0.3157 -0.1721 -0.0405 -0.2444 -0.0069 -0.0115 -0.0363 -0.0016 0.0048 101 N3 2pz 0.1614 0.3707 0.0654 0.2997 0.2797 -0.0360 0.1723 0.1320 0.1404 0.0414 102 N45 1s 0.0171 -0.0041 -0.0007 -0.0022 -0.0023 0.0113 0.0015 0.0012 0.0031 -0.0010 103 N45 2px -0.0806 -0.1843 0.0857 0.0554 0.0827 0.0141 -0.0244 -0.0206 0.0035 0.0267 104 N45 2px 0.1938 0.3944 -0.1289 -0.0736 -0.1106 -0.0781 -0.0396 0.1076 -0.0342 -0.1583 105 N45 2py 0.1127 0.1289 -0.0188 -0.0070 -0.0076 0.0322 -0.0201 0.0137 -0.0002 0.0559 106 N45 2py -0.0524 -0.2694 0.1083 0.1657 -0.1047 -0.0444 -0.0171 0.0083 -0.0300 0.0516 107 N45 2pz 0.2352 -0.0095 0.0393 -0.0170 0.0594 0.1610 0.0417 -0.0364 0.0508 -0.0366 108 N45 2pz -0.4097 -0.0444 -0.0223 0.1298 -0.1206 -0.4653 -0.1380 0.0718 -0.2083 -0.0790 109 N6 1s -0.0123 0.0065 -0.0006 -0.0032 0.0092 0.0030 -0.0021 -0.0009 0.0018 0.0010 110 N6 2px 0.0657 -0.0123 0.0048 -0.0111 -0.0013 -0.0292 -0.0362 0.0031 -0.0027 0.0623 111 N6 2px 0.0241 -0.0426 -0.0236 -0.0059 -0.0749 0.0950 -0.0182 0.0433 0.0267 -0.0431 112 N6 2pz -0.1900 0.0938 -0.0312 -0.0084 0.0726 0.0779 -0.0359 0.0388 0.0300 0.0326 113 N6 2pz 0.3593 -0.0739 0.0408 0.0101 -0.1989 -0.2290 0.1356 -0.0613 -0.1186 0.0983 Orbital 81 82 83 Energy 2.1680 2.1764 2.2141 1 FE1 1s 0.0383 0.0013 0.0745 2 FE1 1s 0.1913 0.0056 0.3512 3 FE1 1s -0.3063 -0.0057 -0.4661 4 FE1 1s 1.0760 0.0071 1.0426 5 FE1 1s 3.5999 -0.1239 -0.7424 6 FE1 1s 0.4025 -0.0125 -0.0254 7 FE1 2px 0.0015 0.0557 -0.0016 8 FE1 2px 0.0116 0.4403 -0.0123 9 FE1 2px -0.0152 -0.5797 0.0163 10 FE1 2px 0.0065 0.1128 -0.0077 11 FE1 2px 0.0020 0.0989 0.0021 12 FE1 2pz -0.0696 0.0003 -0.0670 13 FE1 2pz -0.5509 0.0025 -0.5309 14 FE1 2pz 0.6496 -0.0027 0.6392 15 FE1 2pz -1.4304 0.0198 -0.6152 16 FE1 2pz -1.0921 0.0329 0.0662 17 FE1 3d0 0.0260 0.0006 0.0427 18 FE1 3d0 0.0146 -0.0066 -0.2221 19 FE1 3d0 0.0274 0.0208 0.6488 20 FE1 3d1+ -0.0003 -0.0109 0.0001 21 FE1 3d1+ 0.0032 0.0954 -0.0019 22 FE1 3d1+ -0.0042 0.1108 0.0007 23 FE1 3d2+ -0.0012 -0.0294 0.0003 24 FE1 3d2+ 0.0028 0.0578 0.0001 25 FE1 3d2+ 0.0006 0.1024 -0.0057 26 FE1 4f0 -0.0032 -0.0004 -0.0246 27 FE1 4f1+ 0.0003 0.0159 -0.0005 28 FE1 4f2+ 0.0001 0.0065 -0.0002 29 FE1 4f3+ -0.0158 -0.0007 -0.0379 30 FE2 1s 0.0407 0.0015 0.1210 31 FE2 1s 0.1621 0.0061 0.4831 32 FE2 1s -0.1206 -0.0051 -0.3885 33 FE2 1s -0.0044 -0.0091 -0.3335 34 FE2 1s -4.0465 0.1299 0.6419 35 FE2 1s -0.3591 0.0095 -0.0390 36 FE2 2px 0.0016 0.0754 -0.0013 37 FE2 2px 0.0130 0.6100 -0.0104 38 FE2 2px -0.0153 -0.7223 0.0121 39 FE2 2px 0.0035 0.2322 -0.0014 40 FE2 2px -0.0010 0.0421 0.0013 41 FE2 2pz -0.1303 0.0049 0.0647 42 FE2 2pz -1.0529 0.0395 0.5239 43 FE2 2pz 1.3127 -0.0485 -0.6219 44 FE2 2pz -1.8216 0.0453 -0.0293 45 FE2 2pz -1.2707 0.0383 0.0841 46 FE2 3d0 0.0085 -0.0003 -0.0010 47 FE2 3d0 -0.0647 0.0008 -0.0421 48 FE2 3d0 -0.6108 0.0086 -0.1841 49 FE2 3d1+ 0.0017 0.0824 -0.0019 50 FE2 3d1+ -0.0064 -0.3026 0.0073 51 FE2 3d1+ -0.0050 0.1267 0.0028 52 FE2 3d2+ 0.0013 0.0359 -0.0013 53 FE2 3d2+ -0.0051 -0.1393 0.0050 54 FE2 3d2+ 0.0103 0.1339 -0.0074 55 FE2 4f0 0.0082 -0.0006 -0.0020 56 FE2 4f1+ 0.0000 0.0117 -0.0002 57 FE2 4f2+ 0.0006 0.0095 -0.0003 58 FE2 4f3+ -0.0005 0.0000 0.0031 59 H1 1s 0.1098 0.2119 0.1456 60 H1 1s 0.0723 0.1607 -0.1139 61 H23 1s 0.2023 -0.2094 0.3073 62 H23 1s 0.1333 -0.1784 -0.2292 63 O1 1s -0.2868 0.2113 0.0874 64 O1 1s -0.4543 0.0642 0.0263 65 O1 2px 0.0211 0.2445 0.0635 66 O1 2px -0.1189 -0.6062 -0.0850 67 O1 2px -0.0214 -0.1850 0.2498 68 O1 2pz -0.0285 0.0556 0.0581 69 O1 2pz -0.0464 -0.0837 -0.1024 70 O1 2pz -0.2916 -0.0135 0.2675 71 O1 3d0 -0.1222 -0.2746 -0.0715 72 O1 3d1+ 0.0593 0.4617 0.3908 73 O1 3d2+ -0.1363 -0.1874 -0.1741 74 O23 1s -0.5889 -0.1787 0.1967 75 O23 1s -0.9099 -0.0214 0.0652 76 O23 2px -0.0128 0.1122 -0.0720 77 O23 2px 0.0988 -0.2481 0.1048 78 O23 2px 0.0135 -0.2706 -0.2550 79 O23 2py -0.0198 0.2151 -0.1260 80 O23 2py 0.1642 -0.5627 0.1864 81 O23 2py 0.0273 -0.0868 -0.4309 82 O23 2pz -0.0626 -0.0488 0.1210 83 O23 2pz -0.0812 0.0787 -0.2145 84 O23 2pz -0.5979 0.0639 0.5386 85 O23 3d2- -0.2256 0.0039 -0.3072 86 O23 3d1- -0.0757 0.4518 -0.7064 87 O23 3d0 -0.2185 0.2739 -0.1697 88 O23 3d1+ -0.0436 0.0874 -0.4073 89 O23 3d2+ 0.1175 -0.3569 0.1927 90 N12 1s 0.0012 -0.0008 0.0015 91 N12 2px -0.0147 0.0203 -0.0260 92 N12 2px -0.0825 -0.1371 0.1088 93 N12 2py -0.0249 0.0281 -0.0455 94 N12 2py -0.1375 0.0706 0.1803 95 N12 2pz -0.0132 0.0441 0.0112 96 N12 2pz 0.1153 -0.0860 -0.1063 97 N3 1s 0.0007 0.0009 0.0001 98 N3 2px 0.0175 0.0417 0.0276 99 N3 2px 0.0787 -0.0270 -0.1065 100 N3 2pz -0.0082 -0.0385 0.0036 101 N3 2pz 0.0578 0.0731 -0.0511 102 N45 1s 0.0046 0.0016 -0.0018 103 N45 2px 0.0703 0.0410 -0.0115 104 N45 2px 0.0370 -0.1053 -0.0248 105 N45 2py 0.1207 0.0357 -0.0188 106 N45 2py 0.0780 0.0753 -0.0530 107 N45 2pz -0.0714 -0.0434 0.0146 108 N45 2pz -0.1076 -0.0027 -0.0237 109 N6 1s 0.0020 -0.0015 -0.0006 110 N6 2px -0.0690 0.0571 0.0099 111 N6 2px -0.0380 0.0185 0.0254 112 N6 2pz -0.0330 0.0469 0.0055 113 N6 2pz -0.0581 0.0045 -0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.3284 -2.9367 -1.5259 -0.9043 -0.8749 -0.7799 -0.7660 -0.7090 -0.6927 -0.7872 1 FE1 2py -0.0001 0.1106 -0.0088 0.0117 -0.0029 0.0023 0.0107 0.0001 0.0030 0.0045 2 FE1 2py -0.0005 0.7314 -0.0609 0.0826 -0.0203 0.0162 0.0757 0.0009 0.0215 0.0327 3 FE1 2py 0.0001 0.3969 -0.0234 0.0373 -0.0153 0.0028 0.0416 0.0025 0.0455 0.0001 4 FE1 2py -0.0036 0.0067 0.0174 -0.0172 0.0671 -0.0477 -0.0460 -0.0009 0.0044 -0.0497 5 FE1 2py -0.0001 0.0008 -0.0006 -0.0169 -0.0287 0.0474 -0.1114 -0.0133 -0.2725 0.0704 6 FE1 3d2- 0.0002 0.0024 -0.0200 0.0442 -0.0067 0.0846 -0.0005 -0.0039 -0.0183 -0.5185 7 FE1 3d2- 0.0000 0.0005 -0.0103 0.0176 -0.0069 0.0583 -0.0156 -0.0035 -0.0299 -0.1528 8 FE1 3d2- 0.0048 -0.0002 -0.0055 0.0383 0.0409 -0.0103 -0.0287 -0.0053 -0.1405 0.0864 9 FE1 3d1- -0.0002 -0.0003 -0.0208 0.0660 -0.0125 0.0060 -0.0015 -0.0024 -0.0521 -0.7267 10 FE1 3d1- 0.0006 -0.0005 -0.0120 0.0323 -0.0120 0.0055 -0.0138 -0.0027 -0.0592 -0.2316 11 FE1 3d1- -0.0018 0.0005 0.0049 -0.0081 -0.0456 0.0757 -0.0592 -0.0099 -0.2196 0.1146 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0002 0.0034 -0.0006 0.0001 13 FE1 4f2- 0.0000 0.0006 0.0016 -0.0028 0.0003 -0.0027 0.0003 0.0001 -0.0014 -0.0002 14 FE1 4f1- 0.0000 -0.0040 0.0005 -0.0015 0.0001 0.0013 0.0014 -0.0001 -0.0005 0.0011 15 FE2 2py -0.1129 -0.0001 -0.0023 0.0019 -0.0095 -0.0053 -0.0054 0.0002 0.0014 0.0001 16 FE2 2py -0.7506 -0.0008 -0.0161 0.0136 -0.0688 -0.0386 -0.0391 0.0018 0.0103 0.0009 17 FE2 2py -0.3812 -0.0004 -0.0035 -0.0028 -0.0460 -0.0079 -0.0112 0.0010 0.0077 -0.0013 18 FE2 2py 0.0030 0.0001 0.0257 -0.0275 0.0860 0.1150 0.0863 -0.0114 -0.0836 0.0330 19 FE2 2py -0.0003 0.0000 -0.0016 0.0320 0.2242 -0.0305 0.0591 0.0011 0.0395 -0.0135 20 FE2 3d2- 0.0006 -0.0002 -0.0065 0.0235 0.0625 -0.0155 -0.0563 0.0011 0.0352 0.0008 21 FE2 3d2- 0.0005 -0.0002 -0.0063 0.0156 0.0567 -0.0079 -0.0339 0.0008 0.0269 -0.0023 22 FE2 3d2- -0.0038 0.0001 -0.0025 0.0143 0.0483 0.0235 -0.0605 -0.0061 -0.0709 0.0427 23 FE2 3d1- 0.0012 0.0000 0.0128 -0.0642 -0.0865 0.0749 0.0435 -0.0032 -0.0112 0.0039 24 FE2 3d1- 0.0015 0.0006 0.0121 -0.0421 -0.0861 0.0479 0.0193 -0.0013 -0.0075 0.0010 25 FE2 3d1- 0.0005 -0.0002 0.0065 -0.0525 -0.1820 0.0848 -0.0191 -0.0107 -0.0689 0.0426 26 FE2 4f3- 0.0000 0.0000 0.0000 -0.0001 -0.0004 0.0001 -0.0001 0.0009 -0.0001 0.0000 27 FE2 4f2- 0.0003 0.0000 -0.0005 0.0003 -0.0012 0.0001 -0.0016 0.0000 0.0009 0.0002 28 FE2 4f1- 0.0001 0.0000 0.0005 -0.0012 0.0006 0.0003 0.0003 0.0000 0.0001 0.0000 29 H23 1s 0.0001 0.0005 -0.1603 -0.3195 0.0620 -0.0327 0.0315 -0.0015 -0.0385 -0.0652 30 H23 1s -0.0023 0.0020 -0.0184 -0.1496 -0.0841 -0.0404 0.0540 0.0032 0.1219 -0.1203 31 O1 2py -0.0001 0.0015 0.0028 -0.0504 0.0469 0.3567 -0.2509 0.3525 0.1777 0.0117 32 O1 2py -0.0009 0.0016 0.0016 -0.0384 0.0414 0.2872 -0.1928 0.3004 0.1924 -0.0017 33 O1 2py -0.0010 -0.0011 0.0009 -0.0211 -0.0954 0.0426 0.0037 0.0936 0.1894 -0.0569 34 O1 3d2- 0.0002 -0.0009 -0.0004 0.0014 -0.0001 0.0008 -0.0009 0.0029 0.0000 0.0010 35 O1 3d1- 0.0002 0.0005 0.0001 0.0000 -0.0011 -0.0009 0.0006 0.0000 0.0014 -0.0017 36 O23 1s -0.0002 0.0166 0.6254 -0.0999 -0.0009 -0.0444 0.0146 0.0048 0.0060 -0.1015 37 O23 1s 0.0034 -0.0126 -0.7446 0.1584 -0.0628 0.0796 -0.0270 -0.0034 0.1010 0.2011 38 O23 2px 0.0007 -0.0081 0.0192 0.3875 -0.0983 -0.2401 0.1792 0.6236 -0.1636 0.0450 39 O23 2px 0.0010 -0.0032 0.0006 0.3152 -0.0964 -0.1996 0.1384 0.5206 -0.1562 0.0776 40 O23 2px 0.0013 0.0007 0.0104 0.0620 -0.0127 -0.0496 0.0138 0.1433 -0.0761 0.0548 41 O23 2py 0.0008 -0.0110 0.0411 0.5720 -0.0767 0.2315 -0.1751 -0.3603 0.1603 0.1025 42 O23 2py 0.0006 -0.0022 0.0094 0.4688 -0.0887 0.1675 -0.1322 -0.3003 0.1875 0.1308 43 O23 2py -0.0022 -0.0011 0.0209 0.0728 -0.1918 -0.0068 0.0401 -0.0750 0.2684 -0.0158 44 O23 2pz -0.0014 -0.0091 -0.0084 0.0289 -0.0591 0.5047 0.5810 -0.0190 -0.1882 0.0681 45 O23 2pz -0.0050 -0.0046 0.0002 0.0276 0.0179 0.4017 0.4947 -0.0147 -0.1833 0.0927 46 O23 2pz -0.0081 0.0013 0.0030 -0.0227 -0.1839 0.1741 -0.0256 -0.0123 -0.2288 0.1120 47 O23 3d2- 0.0005 -0.0010 -0.0226 -0.0145 0.0034 0.0006 0.0018 -0.0039 0.0000 -0.0129 48 O23 3d1- -0.0011 -0.0011 -0.0028 0.0017 0.0024 -0.0008 0.0024 0.0005 0.0024 -0.0112 49 O23 3d0 0.0008 -0.0005 0.0086 0.0145 -0.0045 0.0005 -0.0055 -0.0003 0.0023 0.0079 50 O23 3d1+ -0.0009 -0.0013 -0.0022 0.0011 0.0025 0.0017 0.0014 -0.0006 -0.0004 -0.0043 51 O23 3d2+ -0.0001 -0.0005 0.0125 0.0108 -0.0024 0.0004 -0.0021 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0.0007 -0.0007 0.0005 -0.0001 0.0008 -0.0001 -0.0023 0.0004 28 FE2 4f1- 0.0007 0.0005 -0.0012 0.0004 -0.0017 -0.0009 0.0008 -0.0013 0.0015 -0.0002 29 H23 1s -0.0016 0.0002 0.0063 0.0056 0.0751 0.0577 -0.0146 0.1689 -0.0727 0.2044 30 H23 1s 0.0956 0.0521 -0.0393 0.1888 0.1967 0.3133 -0.0280 2.4614 -0.7360 3.4321 31 O1 2py -0.0078 0.0554 0.0739 -0.0249 0.0165 0.0384 -0.0414 0.0626 0.0805 -0.0578 32 O1 2py -0.0294 0.1447 0.1567 -0.0694 0.0272 0.1237 -0.0994 0.0594 0.1402 -0.1776 33 O1 2py 0.1483 -0.8482 -1.3228 1.5694 -0.2902 -0.8111 -0.8120 0.6324 0.2538 0.0334 34 O1 3d2- 0.0049 -0.0043 -0.0042 0.0070 -0.0021 -0.0038 -0.0030 0.0125 0.0081 -0.0017 35 O1 3d1- 0.0054 0.0004 -0.0032 -0.0020 0.0009 0.0047 -0.0087 -0.0027 0.0067 0.0027 36 O23 1s 0.0555 -0.0025 0.0427 0.0065 0.0014 0.0090 0.0236 0.1214 0.0533 0.0595 37 O23 1s -0.2258 -0.0697 0.0556 -0.1647 0.1342 -0.0541 -0.2642 -1.1748 -0.5738 -0.6986 38 O23 2px -0.0560 0.1404 0.0314 -0.0081 -0.0019 0.0866 0.0137 0.0321 -0.1356 0.2140 39 O23 2px -0.1149 0.3471 0.1316 -0.0463 -0.0255 0.2731 0.0448 0.1972 -0.3091 0.7193 40 O23 2px 0.3600 -1.6183 -0.3449 -0.3865 1.0800 -1.5683 1.2540 0.6015 -0.1160 2.2413 41 O23 2py -0.0237 -0.0852 0.0230 -0.0504 0.1469 0.0304 -0.0122 0.1842 -0.0899 0.2672 42 O23 2py -0.0210 -0.2199 0.0772 -0.0919 0.4088 0.0856 0.0012 0.4613 -0.2984 0.9131 43 O23 2py -0.2918 1.1944 -0.7758 1.0435 -1.8355 0.6396 -0.2977 2.2986 0.6396 3.7649 44 O23 2pz 0.0107 0.0642 -0.1715 0.0419 -0.0903 -0.0206 0.0598 -0.0760 0.1055 0.1286 45 O23 2pz 0.0962 0.1514 -0.3933 0.0861 -0.2697 -0.1089 0.0650 -0.1331 0.3124 0.3956 46 O23 2pz 0.6366 -1.3416 3.0061 1.9845 1.7773 2.0475 2.2202 -0.4740 2.3714 -0.2716 47 O23 3d2- 0.0003 0.0055 -0.0007 0.0037 0.0010 0.0086 0.0001 0.0155 -0.0085 0.0148 48 O23 3d1- -0.0033 0.0050 -0.0075 -0.0061 -0.0034 -0.0103 0.0000 0.0044 -0.0073 0.0021 49 O23 3d0 0.0080 0.0015 0.0030 -0.0005 -0.0073 -0.0035 0.0140 -0.0042 0.0063 0.0005 50 O23 3d1+ -0.0073 -0.0026 -0.0025 -0.0074 -0.0103 0.0000 0.0089 0.0056 -0.0112 -0.0021 51 O23 3d2+ 0.0023 0.0091 0.0030 0.0033 -0.0108 0.0040 -0.0062 0.0056 0.0155 -0.0110 52 N12 1s 0.0106 0.0025 0.0083 -0.0154 -0.0028 -0.0089 0.0314 0.0794 -0.0048 -0.0642 53 N12 2px 0.1535 -0.1082 -0.0617 -0.2372 -0.1213 0.1549 -0.0194 0.0021 -0.0307 -0.0090 54 N12 2px 0.4013 -0.2520 -0.1169 -0.7856 -0.5246 0.6836 -0.1724 -0.5821 0.0025 0.3396 55 N12 2py -0.0535 0.1581 -0.1600 0.0637 0.2382 -0.0016 0.0995 0.0084 0.0268 -0.0459 56 N12 2py -0.1115 0.3845 -0.4391 0.3391 0.9940 0.0248 0.3031 -0.7226 0.3766 0.4988 57 N12 2pz -0.1302 -0.1004 0.1192 0.1549 -0.1867 -0.0564 -0.0706 0.0707 -0.0966 -0.0068 58 N12 2pz -0.2924 -0.2299 0.1644 0.5336 -0.8082 -0.3282 -0.7322 -0.2790 -0.2419 0.9073 59 N3 2py -0.1135 -0.0970 -0.1148 0.0227 -0.0022 0.2129 0.0410 0.0044 0.0492 -0.0202 60 N3 2py -0.3116 -0.2361 -0.3011 0.0410 0.0192 0.8662 0.1757 0.1475 0.2342 -0.0690 61 N45 1s 0.0529 0.0120 -0.0189 0.0370 0.0077 0.0297 -0.0087 -0.0268 -0.0949 -0.0266 62 N45 2px -0.0509 0.0522 0.0578 -0.0398 0.0290 0.0736 -0.1198 0.0279 -0.0233 -0.0226 63 N45 2px -0.2914 0.2477 0.0012 -0.3315 0.1359 0.0921 -1.2217 0.3463 0.4235 -0.0734 64 N45 2py 0.0114 -0.0258 -0.0245 -0.0325 0.0036 -0.0568 0.0218 0.0054 -0.0540 -0.0221 65 N45 2py -0.2141 -0.0967 -0.1065 -0.4317 -0.0513 -0.4227 0.0855 0.0766 0.5090 0.2057 66 N45 2pz 0.0984 0.0392 -0.0484 -0.0391 -0.0107 -0.0216 -0.0137 -0.0377 0.1628 0.0274 67 N45 2pz 0.7627 0.2256 -0.4451 0.2416 -0.0709 0.0479 -0.6239 0.0419 0.1717 -0.1099 68 N6 2py 0.0219 0.0610 0.0012 -0.0084 -0.0784 0.0122 0.0967 -0.0239 0.0025 -0.0005 69 N6 2py 0.0350 0.1975 0.1756 -0.0303 -0.3540 0.0785 1.0407 -0.2666 -0.0877 0.1472 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2984 0.4040 0.6695 0.7872 0.8552 0.9348 1.0651 1.1770 1.1865 1.1886 1 FE1 2py -0.0035 -0.0140 0.0018 -0.0030 -0.0213 0.0016 -0.0004 0.0095 0.0053 0.0037 2 FE1 2py -0.0253 -0.1019 0.0132 -0.0222 -0.1594 0.0122 -0.0027 0.0724 0.0406 0.0283 3 FE1 2py -0.0318 -0.1679 -0.0067 0.0231 0.0718 -0.0051 0.0031 -0.0432 -0.0222 -0.0158 4 FE1 2py 0.5361 2.7676 0.3514 -0.2087 0.1014 0.2064 -0.1700 0.1612 0.9838 0.6794 5 FE1 2py 0.1171 0.8639 -0.2462 0.2922 0.7779 -0.0381 -0.3202 0.0571 -0.3295 -0.2314 6 FE1 3d2- -0.0736 -0.0110 -0.0256 -0.0152 0.0107 -0.1046 -0.4563 -0.0186 0.1523 0.1052 7 FE1 3d2- -0.1364 -0.0144 0.0621 -0.0436 -0.2259 0.1797 1.0545 -0.0119 -0.4373 -0.3031 8 FE1 3d2- 3.1728 -1.9783 0.1860 -0.2187 0.3051 -0.2315 -1.3962 -0.4296 -0.0534 -0.0432 9 FE1 3d1- 0.0661 -0.0355 -0.0023 0.1205 0.0942 0.1134 0.3332 0.1103 0.1468 0.1020 10 FE1 3d1- 0.1107 -0.0391 0.0323 -0.2971 -0.4348 -0.2249 -0.6182 -0.3249 -0.4670 -0.3234 11 FE1 3d1- -2.8393 -1.8167 -0.1627 0.1747 0.8165 0.2974 0.8379 0.5068 -0.1757 -0.1185 12 FE1 4f3- -0.0008 -0.0004 0.0000 0.0000 0.0006 0.0003 0.0002 0.0004 -0.0007 0.0013 13 FE1 4f2- 0.0001 -0.0072 0.0003 -0.0015 0.0003 -0.0008 0.0007 -0.0022 -0.0013 -0.0009 14 FE1 4f1- -0.0010 -0.0013 0.0020 0.0024 0.0008 0.0036 -0.0009 0.0000 0.0001 0.0001 15 FE2 2py -0.0009 0.0100 -0.0160 0.0031 -0.0031 0.0114 0.0003 0.0060 0.0045 0.0029 16 FE2 2py -0.0066 0.0747 -0.1213 0.0233 -0.0233 0.0871 0.0019 0.0464 0.0347 0.0225 17 FE2 2py 0.0059 0.0361 0.0909 -0.0176 0.0175 -0.0529 0.0076 -0.0345 -0.0278 -0.0182 18 FE2 2py -0.2810 -1.6276 -0.5546 0.1478 0.0566 -0.1015 -0.0766 -0.0231 0.0701 0.0537 19 FE2 2py 0.0041 -0.5769 0.4617 -0.4227 -0.0622 -0.3436 -0.0374 -0.2422 -0.2545 -0.1647 20 FE2 3d2- 0.0009 0.0235 0.0572 -0.4234 0.1435 0.2934 -0.0383 0.0771 0.0008 0.0003 21 FE2 3d2- 0.0228 -0.0251 -0.2675 1.0036 -0.3885 -0.6502 0.0957 -0.1892 -0.0011 -0.0004 22 FE2 3d2- -0.9746 -0.1933 0.3047 -1.0332 0.7107 0.4716 0.0165 0.8142 0.0332 0.0196 23 FE2 3d1- 0.0086 -0.0310 -0.2360 -0.2703 0.0877 -0.3457 0.1478 0.0605 0.0225 0.0162 24 FE2 3d1- 0.0054 0.0595 0.7362 0.6031 -0.1459 0.7350 -0.3553 -0.1677 -0.0522 -0.0378 25 FE2 3d1- -1.1833 -1.4885 -1.0183 -0.6641 0.2941 -0.2734 0.2646 0.6271 -0.0485 -0.0317 26 FE2 4f3- -0.0004 0.0000 -0.0004 0.0000 0.0002 0.0000 0.0002 0.0004 0.0017 -0.0029 27 FE2 4f2- 0.0016 -0.0009 -0.0030 0.0008 0.0003 -0.0010 -0.0002 0.0030 0.0020 0.0016 28 FE2 4f1- 0.0017 0.0027 0.0025 0.0001 0.0008 0.0016 0.0020 0.0020 -0.0015 -0.0010 29 H23 1s -0.0693 0.0590 -0.1497 -0.0651 -0.2391 -0.1141 -0.0196 0.0933 -1.0621 -0.7313 30 H23 1s -0.8030 0.4801 0.0748 0.3098 0.1899 0.4915 0.3107 0.2288 2.9641 2.0514 31 O1 2py -0.1173 0.0015 -0.0145 -0.1497 -0.1522 -0.0343 -0.0410 -0.0198 0.0939 -0.0121 32 O1 2py -0.4054 -0.0518 0.0644 0.1518 0.1288 -0.0016 -0.0575 -0.0307 -0.1415 -0.0196 33 O1 2py -0.7666 0.4455 -0.1658 0.4912 -0.6692 0.1608 0.7240 0.0190 0.1185 0.1799 34 O1 3d2- -0.0085 -0.0165 -0.0047 -0.0287 -0.0126 -0.0188 -0.0731 -0.0084 -0.0020 0.0058 35 O1 3d1- 0.0030 0.0008 -0.0115 -0.0117 0.0357 0.0062 0.0330 -0.0104 -0.0226 -0.0057 36 O23 1s -0.0317 -0.0911 -0.0060 -0.0279 -0.0620 -0.1651 0.0783 -0.0099 -0.1211 -0.0820 37 O23 1s 0.0763 2.0570 -0.4618 0.0088 -0.1696 -0.2560 0.0121 0.1640 0.1163 0.0849 38 O23 2px 0.0932 0.0122 0.0673 0.1686 0.1529 0.1482 0.0490 -0.0440 -0.2382 -0.2865 39 O23 2px 0.3924 0.3442 -0.0927 -0.0564 0.0332 0.0274 -0.0575 0.2510 0.6480 0.5674 40 O23 2px 0.6386 -1.0334 0.2906 -0.4819 0.4811 0.2596 -0.6273 0.0831 0.8055 0.7310 41 O23 2py -0.0681 0.0030 0.0868 -0.0096 -0.0313 0.1856 -0.0062 -0.1034 -0.4130 -0.2110 42 O23 2py -0.1324 0.4909 -0.0352 0.2029 0.3065 0.0439 -0.2045 0.3597 1.0233 0.6357 43 O23 2py -0.4366 -0.8076 0.1997 0.1717 -0.5043 0.7885 0.3562 0.1707 1.9170 1.2265 44 O23 2pz -0.0775 0.1859 -0.0761 0.0158 0.1525 -0.3707 0.0173 -0.0992 -0.0242 -0.0170 45 O23 2pz -0.1851 0.7379 0.0730 0.0065 0.0802 0.1340 -0.2011 0.2252 0.4479 0.3110 46 O23 2pz -2.2170 0.6132 -0.2081 -0.0706 1.0225 0.6795 0.9059 0.8378 -0.2753 -0.2013 47 O23 3d2- -0.0019 0.0172 -0.0413 -0.0281 -0.0314 -0.0481 -0.0442 0.0260 -0.1081 -0.0816 48 O23 3d1- -0.0038 0.0043 0.0389 0.0124 0.0037 0.0916 0.0226 0.0068 -0.0030 -0.0117 49 O23 3d0 0.0225 -0.0109 -0.0068 0.0153 -0.0021 -0.0260 0.0986 0.0155 0.0901 0.0621 50 O23 3d1+ -0.0055 0.0015 0.0358 0.0207 -0.0388 0.0459 -0.0248 0.0157 0.0091 0.0233 51 O23 3d2+ -0.0088 -0.0281 0.0188 -0.0165 0.0035 0.0067 -0.0578 -0.0250 0.0708 0.0367 52 N12 1s 0.0183 0.0817 0.0146 -0.0371 -0.1513 -0.0046 0.0258 -0.0013 0.0087 0.0062 53 N12 2px -0.0833 0.0279 -0.0572 0.1321 0.4975 0.0104 0.0251 0.0963 -0.0329 -0.1835 54 N12 2px -1.4125 0.5299 0.0868 -0.1894 -0.4758 0.0483 0.3449 0.0894 0.1576 0.1650 55 N12 2py -0.0055 0.0501 -0.0677 0.1470 0.6520 0.0170 -0.1029 -0.0310 -0.1426 -0.0112 56 N12 2py -0.0092 -0.0720 0.2718 -0.5097 -1.0934 0.0258 0.2168 -0.0130 -0.0078 -0.0336 57 N12 2pz 0.0593 0.0811 -0.1353 0.1713 0.5442 -0.0437 -0.1814 -0.1496 -0.1501 -0.0994 58 N12 2pz 1.2643 0.5824 0.1572 -0.3247 -1.0303 -0.0689 -0.0181 -0.1081 0.2393 0.1630 59 N3 2py 0.0714 0.0051 0.0164 -0.0391 -0.1032 0.0007 -0.0660 -0.0938 0.0716 -0.0299 60 N3 2py 1.2298 -0.4835 0.0639 -0.0908 -0.1392 -0.0278 -0.1947 -0.0904 -0.1731 -0.1010 61 N45 1s -0.0191 -0.0334 -0.1449 0.0174 -0.0293 0.0428 -0.0047 0.0122 0.0065 0.0031 62 N45 2px 0.0423 0.0346 0.4630 0.0278 0.0534 -0.3449 -0.0430 0.7195 -0.5704 0.7801 63 N45 2px 0.5197 0.1319 -0.5550 0.4089 -0.2615 0.0325 0.0084 -0.7423 0.4861 -0.5480 64 N45 2py 0.0134 -0.0232 0.5296 -0.0861 0.1273 -0.4300 0.0099 0.0931 0.0256 -0.6509 65 N45 2py 0.0790 -0.1849 -1.2757 0.2596 -0.2205 0.1727 0.0213 0.0266 0.1090 0.5725 66 N45 2pz 0.0101 -0.0204 -0.5164 0.1708 -0.1129 0.3652 -0.2750 0.7626 -0.2684 -0.1751 67 N45 2pz 0.4764 0.5003 1.0991 -0.0288 0.0334 -0.1568 0.0118 -0.8207 0.1317 0.0837 68 N6 2py -0.0317 -0.0365 -0.1318 -0.0650 0.0192 0.0833 0.0452 -0.5658 -0.4453 0.3896 69 N6 2py -0.4137 -0.1993 -0.1556 -0.2241 0.1161 0.0591 0.0017 0.6468 0.3456 -0.2842 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2260 1.2717 1.2745 1.3224 1.3477 1.3538 1.3721 1.4796 1.5195 2.1317 1 FE1 2py -0.0045 -0.0141 -0.0308 -0.0034 -0.0074 0.0066 0.0161 0.0091 -0.0348 -0.0437 2 FE1 2py -0.0345 -0.1076 -0.2355 -0.0263 -0.0568 0.0502 0.1236 0.0698 -0.2684 -0.3450 3 FE1 2py 0.0302 0.0836 0.1831 0.0277 0.0385 -0.0338 -0.0736 -0.1032 0.1643 0.4286 4 FE1 2py -0.7208 -0.5749 -1.2732 -0.1888 -0.1470 0.1603 0.2453 -0.3873 0.1608 -1.0110 5 FE1 2py 0.1809 -0.0672 -0.1905 -0.3334 -0.2802 0.1755 -0.0052 0.3204 -0.1364 -0.2304 6 FE1 3d2- -0.0519 -0.0688 -0.1439 0.0482 -0.0771 0.0332 0.0455 0.1734 0.2197 -0.0109 7 FE1 3d2- 0.1946 0.3064 0.6649 -0.0192 0.3150 -0.1745 -0.2193 -0.3429 -0.4095 0.0880 8 FE1 3d2- 0.3226 -0.4226 -0.7923 0.5619 0.6150 -0.3530 0.1891 0.8216 -0.4081 0.3355 9 FE1 3d1- -0.1468 -0.0832 -0.1857 -0.0771 -0.0786 0.0638 0.0842 0.2503 0.2086 -0.0233 10 FE1 3d1- 0.4388 0.3570 0.7894 0.2717 0.1837 -0.1865 -0.3023 -0.6153 -0.2804 0.1427 11 FE1 3d1- -0.0161 0.2551 0.5092 -0.5999 -0.2771 0.2979 0.3010 0.3034 0.1022 0.1605 12 FE1 4f3- 0.0000 0.0122 -0.0053 -0.0003 0.0000 -0.0011 0.0008 0.0003 0.0000 -0.0005 13 FE1 4f2- 0.0021 0.0036 0.0085 -0.0017 0.0096 -0.0047 -0.0073 -0.0067 0.0010 0.0089 14 FE1 4f1- 0.0003 0.0009 0.0019 -0.0006 0.0004 -0.0010 -0.0057 -0.0089 0.0094 -0.0002 15 FE2 2py 0.0011 -0.0064 -0.0148 0.0060 -0.0065 0.0039 0.0145 -0.0036 -0.0211 0.1322 16 FE2 2py 0.0086 -0.0494 -0.1150 0.0469 -0.0511 0.0305 0.1131 -0.0280 -0.1655 1.0663 17 FE2 2py -0.0069 0.0387 0.0890 -0.0526 0.0348 -0.0217 -0.1133 -0.0202 0.2138 -1.3199 18 FE2 2py 0.0965 0.1686 0.3974 -0.0057 0.1104 -0.0562 -0.0186 0.5490 -0.4992 1.2341 19 FE2 2py -0.3140 -0.0539 -0.1232 0.1129 -0.1468 0.0545 0.0654 -0.0778 0.0610 0.3818 20 FE2 3d2- 0.0145 0.0055 0.0105 0.0024 -0.0351 0.0242 0.0562 0.0667 -0.0295 0.0023 21 FE2 3d2- -0.0117 0.0104 0.0260 0.0018 0.0942 -0.0755 -0.2009 -0.2186 0.1435 0.0017 22 FE2 3d2- 0.0454 -0.0410 -0.0905 -0.4836 0.0290 0.1634 0.3825 0.0115 -0.0584 -0.3112 23 FE2 3d1- -0.0188 0.0114 0.0212 -0.0224 -0.0512 0.0227 -0.0257 -0.0609 0.1077 -0.0001 24 FE2 3d1- 0.0200 -0.0498 -0.0998 0.0823 0.1199 -0.0480 0.1315 0.2355 -0.4133 0.0012 25 FE2 3d1- 0.1261 0.2460 0.5460 -0.3099 0.0690 0.0340 0.0034 0.3252 -0.0878 0.5626 26 FE2 4f3- -0.0001 0.0040 -0.0015 0.0001 0.0004 0.0006 0.0001 0.0003 0.0000 -0.0002 27 FE2 4f2- 0.0033 0.0007 0.0017 0.0024 -0.0031 0.0013 0.0035 0.0106 -0.0097 0.0040 28 FE2 4f1- -0.0025 -0.0003 -0.0008 -0.0014 -0.0019 0.0007 -0.0028 -0.0053 0.0146 -0.0065 29 H23 1s 0.3509 -0.4397 -0.9924 -0.2334 -0.2295 0.1893 0.3283 0.3952 -0.0980 0.0435 30 H23 1s -1.4229 0.3611 0.8385 0.2880 0.2209 -0.1667 -0.2319 -1.0055 -1.1698 -0.4842 31 O1 2py -0.0820 -0.6318 0.0417 -0.1637 0.5892 -0.3619 -0.1798 0.1415 0.0162 0.0465 32 O1 2py 0.1399 0.8998 0.0597 0.2243 -0.9443 0.5582 0.2738 -0.2672 0.0600 -0.0907 33 O1 2py -0.1717 -0.3108 0.6877 0.1171 0.2790 -0.1077 -0.5153 -0.3280 0.2175 -0.1006 34 O1 3d2- 0.0168 0.0169 0.0151 0.0304 -0.0451 0.0238 0.0055 -0.0342 0.0002 -0.2105 35 O1 3d1- 0.0015 0.0074 0.0037 -0.0397 0.0185 -0.0306 -0.0026 -0.0333 -0.0216 -0.1808 36 O23 1s 0.1141 0.0449 0.0769 -0.0232 -0.1399 0.0455 -0.0840 0.0891 -0.0196 0.4029 37 O23 1s -0.2515 -0.3164 -0.7491 -0.2602 -0.4315 0.2164 -0.1021 0.4097 0.7866 0.4252 38 O23 2px 0.1624 -0.7407 0.7218 0.0313 -0.6422 0.0804 0.0487 0.0272 0.5623 -0.0052 39 O23 2px -0.5041 0.6368 -1.7107 -0.1516 0.8743 -0.0577 0.1297 0.2947 -0.8951 -0.0558 40 O23 2px -0.1673 -0.9213 0.4172 0.1166 0.1312 0.1942 0.2242 0.0299 -0.4335 -0.0863 41 O23 2py 0.1394 0.5666 -0.1112 -0.1016 0.3842 -0.0974 -0.3720 0.3464 1.0134 0.0799 42 O23 2py -0.6215 -1.2381 -0.9199 -0.0440 -0.7998 0.3605 0.9021 -0.0459 -1.4424 -0.2685 43 O23 2py -0.6323 0.8905 0.6673 0.3590 0.6054 -0.5338 -0.5076 -0.6042 -0.2850 -0.3724 44 O23 2pz 0.1091 0.2088 0.4740 0.2807 0.0474 -0.0633 0.1513 1.2013 -0.3713 0.0342 45 O23 2pz -0.3961 -0.5348 -1.2109 -0.5490 -0.3171 0.2533 -0.1131 -1.8389 0.9945 -0.3991 46 O23 2pz -0.1688 0.3236 0.6632 -0.2409 -0.0363 0.2280 0.8633 0.7258 -0.0715 -1.2340 47 O23 3d2- 0.0375 -0.0850 -0.1672 -0.0221 -0.0468 0.0242 0.0634 0.0237 -0.0826 -0.3598 48 O23 3d1- 0.0044 -0.0043 0.0031 -0.0141 0.0356 0.0191 0.0165 0.1230 -0.1809 -0.3369 49 O23 3d0 -0.0417 0.0318 0.0742 -0.0027 0.0433 -0.0274 -0.0591 -0.0378 0.0689 -0.2726 50 O23 3d1+ 0.0006 0.0038 -0.0086 0.0203 -0.0353 -0.0383 0.0298 0.1067 -0.0781 0.0080 51 O23 3d2+ -0.0029 0.0413 0.1261 0.0416 -0.0368 -0.0120 -0.0245 -0.0535 0.0469 -0.0314 52 N12 1s -0.0029 0.0176 0.0368 0.0307 -0.0202 0.0041 0.0067 -0.0080 0.0175 0.0011 53 N12 2px 0.1762 -0.2473 -0.1211 0.8288 0.5329 0.6418 -0.2236 -0.1364 -0.0274 -0.0427 54 N12 2px -0.2059 0.3548 0.3260 -0.7149 -0.6559 -0.3815 0.1758 -0.3132 0.1478 -0.0267 55 N12 2py 0.0670 0.0119 -0.2047 -0.1846 -0.3597 -0.5925 -0.7272 0.0053 -0.3125 0.0042 56 N12 2py 0.0513 0.1319 0.5205 0.3622 0.3311 0.4234 0.6725 -0.3057 0.2274 -0.0565 57 N12 2pz -0.0118 0.1185 0.2589 -0.6721 0.4418 0.1119 0.7445 -0.1716 -0.0169 -0.0071 58 N12 2pz -0.0447 -0.1249 -0.2467 0.7656 -0.0931 -0.2678 -0.7278 -0.0930 -0.0968 -0.0696 59 N3 2py -0.1093 -0.0283 0.1056 -0.4944 -0.0224 0.6514 -0.4718 0.1366 -0.1471 0.0402 60 N3 2py 0.1945 0.0091 -0.1277 0.5520 0.2493 -0.6330 0.4191 0.1064 -0.0019 -0.0074 61 N45 1s 0.0187 0.0110 0.0239 0.0016 0.0034 -0.0041 -0.0109 0.0055 0.0018 -0.0012 62 N45 2px 0.1049 -0.0863 0.1070 -0.1022 0.0820 0.0920 -0.0419 -0.0288 0.0194 0.0571 63 N45 2px -0.0364 0.1465 -0.0386 0.2626 -0.1105 -0.1462 -0.0760 0.0461 0.0117 0.0468 64 N45 2py -0.8378 0.0750 -0.0149 0.0925 -0.0415 -0.0608 0.0137 -0.0623 0.0012 0.0937 65 N45 2py 0.8735 -0.0339 0.1478 -0.1407 0.0792 0.0369 -0.1412 0.0042 0.1231 -0.1086 66 N45 2pz -0.6391 0.1269 0.2769 0.0772 0.0520 -0.0483 -0.0657 0.0479 -0.0711 -0.0599 67 N45 2pz 0.3999 -0.2322 -0.5218 0.0615 -0.1784 0.0833 0.1147 -0.1947 0.1338 -0.1580 68 N6 2py -0.4843 -0.0833 -0.0166 0.1729 -0.0223 0.0480 0.0113 -0.0064 -0.0184 -0.0018 69 N6 2py 0.4467 0.0936 0.0033 -0.3352 0.0631 -0.0255 0.0306 -0.0376 0.0546 -0.0968 Orbital 51 52 Energy 2.1777 2.2408 1 FE1 2py -0.0566 -0.0014 2 FE1 2py -0.4476 -0.0112 3 FE1 2py 0.5893 0.0144 4 FE1 2py -0.1367 -0.0174 5 FE1 2py -0.1019 -0.0037 6 FE1 3d2- -0.0294 -0.0019 7 FE1 3d2- 0.0576 0.0074 8 FE1 3d2- 0.1122 0.0075 9 FE1 3d1- 0.0097 0.0014 10 FE1 3d1- -0.0916 -0.0030 11 FE1 3d1- -0.1031 0.0057 12 FE1 4f3- 0.0002 -0.0268 13 FE1 4f2- 0.0065 0.0005 14 FE1 4f1- -0.0159 -0.0003 15 FE2 2py -0.0727 0.0001 16 FE2 2py -0.5881 0.0005 17 FE2 2py 0.6952 -0.0012 18 FE2 2py -0.2053 0.0098 19 FE2 2py -0.0311 0.0023 20 FE2 3d2- 0.0365 0.0004 21 FE2 3d2- -0.1416 -0.0021 22 FE2 3d2- 0.1334 0.0037 23 FE2 3d1- -0.0823 -0.0019 24 FE2 3d1- 0.3028 0.0065 25 FE2 3d1- -0.1091 0.0058 26 FE2 4f3- -0.0001 -0.0008 27 FE2 4f2- 0.0095 0.0001 28 FE2 4f1- -0.0118 -0.0002 29 H23 1s 0.3664 0.0083 30 H23 1s 0.2794 0.0060 31 O1 2py 0.0065 0.0106 32 O1 2py -0.0391 -0.0013 33 O1 2py 0.1053 -0.1234 34 O1 3d2- -0.1918 0.5843 35 O1 3d1- 0.0829 -0.0435 36 O23 1s 0.3568 -0.0103 37 O23 1s 0.0940 -0.0263 38 O23 2px -0.2169 0.0127 39 O23 2px 0.5582 0.0138 40 O23 2px 0.0771 -0.2075 41 O23 2py -0.3638 -0.0144 42 O23 2py 0.8928 0.0117 43 O23 2py 0.3333 0.1268 44 O23 2pz 0.0930 0.0038 45 O23 2pz -0.1501 -0.0128 46 O23 2pz -0.0763 -0.0052 47 O23 3d2- -0.3683 -0.5753 48 O23 3d1- -0.6450 0.0348 49 O23 3d0 -0.4813 -0.0047 50 O23 3d1+ -0.4618 -0.0932 51 O23 3d2+ 0.0122 -0.9895 52 N12 1s 0.0013 0.0001 53 N12 2px -0.0290 -0.0196 54 N12 2px -0.0626 0.0542 55 N12 2py -0.0528 0.0101 56 N12 2py 0.0694 -0.0320 57 N12 2pz -0.0741 -0.0013 58 N12 2pz 0.1317 -0.0002 59 N3 2py -0.0008 -0.0103 60 N3 2py 0.0875 0.0352 61 N45 1s -0.0027 0.0000 62 N45 2px -0.0369 -0.0109 63 N45 2px -0.0822 0.0272 64 N45 2py -0.0855 0.0061 65 N45 2py 0.0083 -0.0187 66 N45 2pz 0.0787 0.0005 67 N45 2pz 0.0010 -0.0024 68 N6 2py -0.0103 -0.0068 69 N6 2py 0.0743 0.0192 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 2uuuuu uuuu -0.080108 0.006417 2 u2uuuu uuuu 0.953277 0.908737 3 uu2uuu uuuu 0.107657 0.011590 4 uuu2uu uuuu -0.270575 0.073211 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.08 0.65 Integral section 0.00 0.00 Orbital transfm. 0.07 0.22 3-part. density 1.06 1.21 Integral section 0.75 1.44 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 21 24 Cond nr: 8.6 3.6 CPU sec: 28.3 21.1 49.5 Case VJTIP Size: 31 24 Reduced: 0 0 Cond nr: 0.0 0.0 CPU sec: 0.0 0.0 0.0 Case VJTIM Size: 21 24 Reduced: 16 20 Cond nr: 8.1 3.1 CPU sec: 0.0 0.0 0.0 Case ATVX Size: 504 496 Reduced: 52 48 Cond nr: 23. 20. CPU sec: 60.7 8.3 69.0 Case AIVX Size: 104 96 Reduced: 52 48 Cond nr: .82E+04 .59E+04 CPU sec: 0.7 0.1 0.8 Case VJAIP Size: 6 4 Reduced: 5 4 Cond nr: 3.1 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 5 4 Cond nr: 3.1 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 6 4 Cond nr: .61E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.5 1.3 CPU sec: 0.0 0.0 0.0 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.6 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.6 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 89.7 29.5 119.2 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7344154 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.002066-0.050660-0.010414-0.191172-0.141607-0.101388-0.207434-0.772777-1.473387 0.014776 2 0.002041-0.050908-0.010605-0.190916-0.141970-0.101737-0.207642-0.773156-1.474892 0.004161 3 0.002032-0.050876-0.010605-0.190951-0.141894-0.101733-0.207642-0.773090-1.474758 0.001143 4 0.002034-0.050864-0.010606-0.190983-0.141906-0.101743-0.207634-0.773088-1.474789 0.001160 5 0.002031-0.050850-0.010607-0.191001-0.141881-0.101744-0.207632-0.773063-1.474747 0.000086 6 0.002031-0.050851-0.010606-0.190998-0.141880-0.101743-0.207632-0.773063-1.474742 0.000019 7 0.002031-0.050851-0.010606-0.190998-0.141881-0.101743-0.207632-0.773063-1.474743 0.000009 8 0.002031-0.050851-0.010606-0.190998-0.141881-0.101743-0.207632-0.773064-1.474743 0.000017 9 0.002031-0.050851-0.010606-0.190998-0.141881-0.101743-0.207632-0.773063-1.474743 0.000001 10 0.002031-0.050851-0.010606-0.190998-0.141881-0.101743-0.207632-0.773063-1.474743 0.000000 11 0.002031-0.050851-0.010606-0.190998-0.141881-0.101743-0.207632-0.773063-1.474743 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00102906 0.00100217 0.00203123 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM -0.01498399 -0.03586716 -0.05085115 ATVX -0.00788429 -0.00272218 -0.01060648 AIVX -0.11109322 -0.07990450 -0.19099772 VJAIP -0.04173324 -0.03505882 -0.07679206 VJAIM -0.03517030 -0.02991817 -0.06508847 BVATP -0.01360007 -0.00489149 -0.01849157 BVATM -0.03289165 -0.05035951 -0.08325116 BJATP -0.06511299 -0.03232878 -0.09744178 BJATM -0.07245171 -0.03773874 -0.11019045 BJAIP -0.31506597 -0.18655560 -0.50162157 BJAIM -0.12662002 -0.14482173 -0.27144175 Summed: -0.83557839 -0.63916454 -1.47474293 Reference energy: -303.4724164938 E2 (Non-variational): -1.4747429313 Shift correction: -0.0304837887 E2 (Variational): -1.5052267200 Total energy: -304.9776432139 Residual norm: 0.0000000116 Reference weight: 0.72166 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1123492080 One Inactive Excited: -0.3965987209 Two Inactive Excited: -0.9657950024 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.24230118 -0.00003179 -0.00004891 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.20008150 0.00002309 0.00002916 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.19733163 -0.00005103 -0.00004224 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.17276077 0.00016867 0.00016755 0.00000003 VJTU 1 Mu1.0005 In1.007 0.16837150 0.00000814 -0.00000891 0.00000000 VJTU 1 Mu1.0006 In1.007 0.16901701 0.00006826 -0.00007526 -0.00000001 VJTU 1 Mu1.0007 In1.007 0.19294236 0.00010894 -0.00012703 -0.00000001 VJTU 1 Mu1.0008 In1.007 0.21259080 -0.00011775 0.00016016 -0.00000002 VJTU 1 Mu1.0009 In1.007 0.21854108 -0.00013077 0.00014660 -0.00000002 VJTU 1 Mu1.0010 In1.007 0.23641918 0.00010053 -0.00010747 -0.00000001 VJTU 1 Mu1.0011 In1.007 0.23716166 0.00086155 -0.00114698 -0.00000099 VJTU 1 Mu1.0012 In1.007 0.23791191 -0.00012715 0.00014043 -0.00000002 VJTU 1 Mu1.0013 In1.007 0.28213121 -0.00011433 0.00022576 -0.00000003 VJTU 1 Mu1.0014 In1.007 0.28370086 0.00003062 -0.00005159 0.00000000 VJTU 1 Mu1.0015 In1.007 0.28594325 -0.00000733 -0.00010499 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.26654113 0.00057189 0.00071794 0.00000041 VJTU 1 Mu1.0002 In1.008 -0.22432144 -0.00011563 -0.00012956 0.00000001 VJTU 1 Mu1.0003 In1.008 -0.22157158 -0.00017859 -0.00018445 0.00000003 VJTU 1 Mu1.0004 In1.008 -0.19700072 -0.00178598 -0.00177997 0.00000318 VJTU 1 Mu1.0005 In1.008 0.14413155 -0.00013410 0.00012575 -0.00000002 VJTU 1 Mu1.0006 In1.008 0.14477706 -0.00008303 0.00008615 -0.00000001 VJTU 1 Mu1.0007 In1.008 0.16870241 -0.00021126 0.00018319 -0.00000004 VJTU 1 Mu1.0008 In1.008 0.18835085 0.00031929 -0.00035328 -0.00000011 VJTU 1 Mu1.0009 In1.008 0.19430113 -0.00000664 0.00000623 0.00000000 VJTU 1 Mu1.0010 In1.008 0.21217923 0.00012376 -0.00012577 -0.00000002 VJTU 1 Mu1.0011 In1.008 0.21292171 -0.00370521 0.00411856 -0.00001526 VJTU 1 Mu1.0012 In1.008 0.21367197 0.00000709 -0.00006485 0.00000000 VJTU 1 Mu1.0013 In1.008 0.25789126 0.00000823 0.00026301 0.00000000 VJTU 1 Mu1.0014 In1.008 0.25946091 -0.00003699 0.00013916 -0.00000001 VJTU 1 Mu1.0015 In1.008 0.26170330 -0.00005756 -0.00001026 0.00000000 VJTU 1 Mu1.0016 In1.008 0.28403177 -0.00107031 0.00276407 -0.00000296 VJTU 1 Mu1.0001 In1.009 -0.82746667 0.00012838 0.00012635 0.00000002 VJTU 1 Mu1.0002 In1.009 -0.78524698 -0.00000158 0.00001470 0.00000000 VJTU 1 Mu1.0003 In1.009 -0.78249712 0.00009425 0.00010655 0.00000001 VJTU 1 Mu1.0004 In1.009 -0.75792626 -0.00077815 -0.00077546 0.00000060 VJTU 1 Mu1.0005 In1.009 -0.41679399 -0.00004363 -0.00007444 0.00000000 VJTU 1 Mu1.0006 In1.009 -0.41614848 0.00002383 0.00004367 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.39222313 -0.00028690 -0.00047316 0.00000014 VJTU 1 Mu1.0008 In1.009 -0.37257469 0.00020886 0.00028538 0.00000006 VJTU 1 Mu1.0009 In1.009 -0.36662441 0.00005325 0.00002105 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.34874631 -0.00016680 -0.00027316 0.00000005 VJTU 1 Mu1.0011 In1.009 -0.34800383 -0.00179714 -0.00271295 0.00000488 VJTU 1 Mu1.0012 In1.009 -0.34725357 0.00034482 0.00054958 0.00000019 VJTU 1 Mu1.0013 In1.009 -0.30303428 0.00004456 -0.00027300 -0.00000001 VJTU 1 Mu1.0014 In1.009 -0.30146463 -0.00004862 0.00003774 0.00000000 VJTU 1 Mu1.0015 In1.009 -0.29922224 0.00034014 0.00056477 0.00000019 VJTU 1 Mu1.0016 In1.009 -0.27689377 -0.00053364 0.00061502 -0.00000033 VJTU 1 Mu1.0017 In1.009 -0.23192422 0.00007089 0.00037895 0.00000003 VJTU 1 Mu1.0018 In1.009 0.06266885 -0.00007524 0.00000751 0.00000000 VJTU 1 Mu1.0019 In1.009 0.06987626 -0.00102407 0.00048160 -0.00000049 VJTU 1 Mu1.0020 In1.009 0.13377892 0.00001073 0.00011919 0.00000000 VJTU 1 Mu1.0021 In1.009 0.17799821 -0.00021094 -0.00072621 0.00000015 VJTU 1 Mu1.0001 In1.010 -0.86281318 -0.00010212 -0.00010186 0.00000001 VJTU 1 Mu1.0002 In1.010 -0.82059349 0.00010812 0.00013106 0.00000001 VJTU 1 Mu1.0003 In1.010 -0.81784362 -0.00008849 -0.00015552 0.00000001 VJTU 1 Mu1.0004 In1.010 -0.79327276 0.00044938 0.00045607 0.00000020 VJTU 1 Mu1.0005 In1.010 -0.45214049 -0.00005653 -0.00005724 0.00000000 VJTU 1 Mu1.0006 In1.010 -0.45149498 0.00001548 0.00003889 0.00000000 VJTU 1 Mu1.0007 In1.010 -0.42756963 0.00012147 0.00011084 0.00000001 VJTU 1 Mu1.0008 In1.010 -0.40792120 0.00006978 0.00006896 0.00000000 VJTU 1 Mu1.0009 In1.010 -0.40197092 0.00010158 0.00012297 0.00000001 VJTU 1 Mu1.0010 In1.010 -0.38409282 -0.00003810 -0.00011405 0.00000000 VJTU 1 Mu1.0011 In1.010 -0.38335034 -0.00024021 -0.00057645 0.00000014 VJTU 1 Mu1.0012 In1.010 -0.38260008 0.00014771 0.00025887 0.00000004 VJTU 1 Mu1.0013 In1.010 -0.33838079 -0.00003225 -0.00006361 0.00000000 VJTU 1 Mu1.0014 In1.010 -0.33681113 -0.00003588 -0.00002026 0.00000000 VJTU 1 Mu1.0015 In1.010 -0.33456875 0.00005360 0.00018191 0.00000001 VJTU 1 Mu1.0016 In1.010 -0.31224027 -0.00005807 0.00092909 -0.00000005 VJTU 1 Mu1.0017 In1.010 -0.26727072 -0.00007173 -0.00044885 0.00000003 VJTU 1 Mu1.0018 In1.010 0.02732235 -0.00053848 0.00009235 -0.00000005 VJTU 1 Mu1.0019 In1.010 0.03452976 -0.00044279 0.00010391 -0.00000005 VJTU 1 Mu1.0020 In1.010 0.09843241 -0.00016634 0.00008586 -0.00000001 VJTU 1 Mu1.0021 In1.010 0.14265171 -0.00007284 0.00002286 0.00000000 VJTU 1 Mu1.0001 In1.011 -0.89109543 -0.00312732 -0.00306660 0.00000959 VJTU 1 Mu1.0002 In1.011 -0.84887574 0.00050994 0.00053713 0.00000027 VJTU 1 Mu1.0003 In1.011 -0.84612588 0.00095197 0.00092324 0.00000088 VJTU 1 Mu1.0004 In1.011 -0.82155502 0.01004702 0.00989225 0.00009939 VJTU 1 Mu1.0005 In1.011 -0.48042274 0.00013624 0.00023621 0.00000003 VJTU 1 Mu1.0006 In1.011 -0.47977724 0.00007890 0.00012245 0.00000001 VJTU 1 Mu1.0007 In1.011 -0.45585188 -0.00034129 -0.00058315 0.00000020 VJTU 1 Mu1.0008 In1.011 -0.43620345 -0.00054400 -0.00094395 0.00000051 VJTU 1 Mu1.0009 In1.011 -0.43025317 0.00003776 0.00003693 0.00000000 VJTU 1 Mu1.0010 In1.011 -0.41237507 -0.00013876 -0.00024903 0.00000003 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0.00000001 VJTIM 1 Mu1.0011 In1.012 In1.011 -0.28070120 -0.00015205 -0.00008508 0.00000001 VJTIM 1 Mu1.0012 In1.012 In1.011 -0.27074531 -0.00014581 -0.00012475 0.00000002 VJTIM 1 Mu1.0013 In1.012 In1.011 -0.23334105 -0.00005136 -0.00005645 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.011 -0.23179464 -0.00027195 0.00019062 -0.00000005 VJTIM 1 Mu1.0015 In1.012 In1.011 0.13457726 -0.00016523 0.00011091 -0.00000002 VJTIM 1 Mu1.0016 In1.012 In1.011 0.13575745 -0.00024136 0.00017442 -0.00000004 VJTIM 1 Mu1.0001 In1.013 In1.007 -0.16626490 -0.00017023 -0.00013226 0.00000002 VJTIM 1 Mu1.0002 In1.013 In1.007 -0.13008406 -0.00020627 -0.00013324 0.00000003 VJTIM 1 Mu1.0003 In1.013 In1.007 -0.12731423 -0.00006168 -0.00003311 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.007 -0.09674204 0.00023894 0.00012048 0.00000003 VJTIM 1 Mu1.0005 In1.013 In1.007 0.23901444 -0.00006148 0.00007438 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.007 0.23905766 0.00008442 -0.00009130 -0.00000001 VJTIM 1 Mu1.0007 In1.013 In1.007 0.26962986 -0.00014961 0.00015819 -0.00000002 VJTIM 1 Mu1.0008 In1.013 In1.007 0.28796422 -0.00003088 0.00002525 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.007 0.28853851 0.00024222 -0.00025792 -0.00000006 VJTIM 1 Mu1.0001 In1.013 In1.008 -0.19050485 0.00017033 0.00027686 0.00000005 VJTIM 1 Mu1.0002 In1.013 In1.008 -0.15432401 -0.00003832 0.00000913 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 -0.15155418 0.00011928 0.00005768 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.008 -0.12098199 0.00022749 -0.00005121 -0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.008 0.21477449 0.00013304 -0.00010857 -0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.008 0.21481772 0.00009800 -0.00009446 -0.00000001 VJTIM 1 Mu1.0007 In1.013 In1.008 0.24538991 0.00030025 -0.00087709 -0.00000026 VJTIM 1 Mu1.0008 In1.013 In1.008 0.26372427 -0.00007452 0.00006993 -0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.008 0.26429856 0.00025353 -0.00024069 -0.00000006 VJTIM 1 Mu1.0010 In1.013 In1.008 0.28217666 -0.00045809 0.00040322 -0.00000018 VJTIM 1 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0.00052356 0.00000021 VJTIM 1 Mu1.0012 In1.013 In1.009 -0.26662907 -0.00013059 -0.00023378 0.00000003 VJTIM 1 Mu1.0013 In1.013 In1.009 -0.22922481 -0.00168247 -0.00182917 0.00000308 VJTIM 1 Mu1.0014 In1.013 In1.009 -0.22767840 -0.00165536 -0.00179641 0.00000297 VJTIM 1 Mu1.0015 In1.013 In1.009 0.13869349 0.00071755 -0.00054883 -0.00000039 VJTIM 1 Mu1.0016 In1.013 In1.009 0.13987369 -0.00032242 0.00024775 -0.00000008 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.78677689 0.00045905 0.00038859 0.00000018 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.75059606 0.00027136 0.00024924 0.00000007 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.74782623 0.00000649 -0.00002801 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.71725403 -0.00072297 -0.00071848 0.00000052 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.38149755 -0.00009159 -0.00003966 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.38145433 -0.00001139 -0.00009520 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.35088213 -0.00011534 -0.00008079 0.00000001 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.33254777 0.00008728 0.00011082 0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.33197348 -0.00023750 -0.00030231 0.00000007 VJTIM 1 Mu1.0010 In1.013 In1.010 -0.31409538 0.00047484 0.00054246 0.00000026 VJTIM 1 Mu1.0011 In1.013 In1.010 -0.31193147 0.00046259 0.00052087 0.00000024 VJTIM 1 Mu1.0012 In1.013 In1.010 -0.30197557 -0.00005661 -0.00010244 0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.010 -0.26457131 -0.00128514 -0.00148694 0.00000191 VJTIM 1 Mu1.0014 In1.013 In1.010 -0.26302491 -0.00096911 -0.00110379 0.00000107 VJTIM 1 Mu1.0015 In1.013 In1.010 0.10334699 0.00059622 -0.00035759 -0.00000021 VJTIM 1 Mu1.0016 In1.013 In1.010 0.10452719 -0.00026983 0.00016151 -0.00000004 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.81505914 0.00020463 0.00015500 0.00000003 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.77887831 0.00030129 0.00022328 0.00000007 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.77610848 -0.00068336 -0.00060256 0.00000041 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.74553628 -0.00178834 -0.00177052 0.00000317 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.40977980 0.00000244 -0.00002630 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.40973658 0.00006235 0.00006462 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.37916438 -0.00174491 -0.00217861 0.00000380 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.36083002 0.00004189 -0.00001941 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.36025573 -0.00042232 -0.00048912 0.00000021 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.34237763 0.00030914 0.00041606 0.00000013 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.34021372 -0.00046651 -0.00074018 0.00000035 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.33025783 0.00008184 0.00089115 0.00000007 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.29285357 -0.00198787 -0.00233297 0.00000464 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.29130716 0.00097680 0.00120736 0.00000118 VJTIM 1 Mu1.0015 In1.013 In1.011 0.07506474 0.00248489 -0.00107794 -0.00000268 VJTIM 1 Mu1.0016 In1.013 In1.011 0.07624494 -0.00082019 0.00036493 -0.00000030 VJTIM 1 Mu1.0001 In1.013 In1.012 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VJTIM 1 Mu1.0014 In1.013 In1.012 -0.32314219 0.00031419 0.00031638 0.00000010 VJTIM 1 Mu1.0015 In1.013 In1.012 0.04322971 0.00045757 -0.00012179 -0.00000006 VJTIM 1 Mu1.0016 In1.013 In1.012 0.04440991 -0.00013755 0.00003412 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.19626803 -0.00016270 -0.00015312 0.00000002 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.16008719 -0.00014890 -0.00012175 0.00000002 VJTIM 1 Mu1.0003 In1.014 In1.007 -0.15731736 0.00023344 0.00017849 0.00000004 VJTIM 1 Mu1.0004 In1.014 In1.007 -0.12674517 0.00127908 0.00081810 0.00000105 VJTIM 1 Mu1.0005 In1.014 In1.007 0.20901131 0.00011312 -0.00008555 -0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.007 0.20905453 0.00011072 -0.00007881 -0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.007 0.23962673 -0.00035701 0.00033038 -0.00000012 VJTIM 1 Mu1.0008 In1.014 In1.007 0.25796109 -0.00028125 0.00029080 -0.00000008 VJTIM 1 Mu1.0009 In1.014 In1.007 0.25853538 0.00016165 -0.00015628 -0.00000003 VJTIM 1 Mu1.0010 In1.014 In1.007 0.27641348 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In1.014 In1.008 0.25433745 -0.00103333 0.00114516 -0.00000118 VJTIM 1 Mu1.0012 In1.014 In1.008 0.26429334 -0.00017412 0.00112802 -0.00000020 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.78143352 0.00060324 0.00052336 0.00000032 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.74525268 0.00047957 0.00040453 0.00000019 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.74248285 -0.00084617 -0.00070668 0.00000060 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.71191066 -0.00444252 -0.00393051 0.00001746 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.37615418 0.00010581 0.00006195 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.37611095 0.00012096 0.00011100 0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.34553876 0.00004106 -0.00001687 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.32720440 0.00022763 0.00031336 0.00000007 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.32663011 -0.00018175 -0.00022324 0.00000004 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.30875201 -0.00007232 -0.00007305 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.30658809 -0.00007349 -0.00013693 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.29663220 -0.00067998 -0.00074125 0.00000050 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.25922794 -0.00081719 -0.00093043 0.00000076 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.25768153 0.00215469 0.00248023 0.00000534 VJTIM 1 Mu1.0015 In1.014 In1.009 0.10869036 -0.00141422 0.00090451 -0.00000128 VJTIM 1 Mu1.0016 In1.014 In1.009 0.10987056 -0.00010273 0.00007926 -0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.81678002 0.00047266 0.00037912 0.00000018 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.78059919 0.00017419 0.00019285 0.00000003 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.77782936 -0.00038214 -0.00037891 0.00000014 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.74725716 -0.00211316 -0.00196183 0.00000415 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.41150068 -0.00004449 -0.00007422 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.41145746 -0.00004900 -0.00004097 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.38088526 -0.00004627 0.00003275 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.010 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1 Mu1.0005 In1.014 In1.011 -0.43978293 -0.00004798 -0.00003605 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.43973971 0.00016426 0.00021858 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.40916751 -0.00244712 -0.00326803 0.00000800 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.39083315 -0.00000237 -0.00016614 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.39025886 -0.00024231 -0.00031835 0.00000008 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.37238076 0.00003824 0.00007302 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.37021685 0.00021669 0.00019461 0.00000004 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.36026096 -0.00033339 -0.00031465 0.00000010 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.32285669 -0.00083925 -0.00099117 0.00000083 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.32131029 -0.00205073 -0.00198205 0.00000406 VJTIM 1 Mu1.0015 In1.014 In1.011 0.04506161 0.00639588 -0.00170345 -0.00001090 VJTIM 1 Mu1.0016 In1.014 In1.011 0.04624181 -0.00011743 0.00003378 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.87689731 -0.00010242 -0.00013927 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.84071647 0.00002704 0.00006795 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.83794664 0.00178577 0.00146029 0.00000261 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.80737444 -0.00248709 -0.00262591 0.00000653 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.47161797 -0.00004080 -0.00003842 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.47157474 0.00001863 0.00006444 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.44100255 -0.00079193 -0.00097803 0.00000077 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.42266818 0.00002866 -0.00002722 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.42209390 -0.00004338 -0.00006817 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.40421580 0.00006768 0.00008164 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.40205188 0.00037311 0.00098373 0.00000037 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.39209599 0.00002220 0.00001004 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.35469173 -0.00016945 -0.00020897 0.00000004 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.35314532 -0.00006387 -0.00049597 0.00000003 VJTIM 1 Mu1.0015 In1.014 In1.012 0.01322658 0.00114140 -0.00009093 -0.00000010 VJTIM 1 Mu1.0016 In1.014 In1.012 0.01440678 0.00007067 -0.00000602 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.93640982 0.00079315 0.00077787 0.00000062 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.90022899 -0.00019142 -0.00012111 0.00000002 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.89745916 -0.00109966 -0.00090561 0.00000100 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.86688696 -0.00244587 -0.00262486 0.00000642 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.53113048 -0.00006707 -0.00011376 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.53108726 -0.00022957 -0.00031873 0.00000007 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.50051506 0.00100910 0.00191163 0.00000193 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.48218070 0.00009971 0.00017210 0.00000002 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.48160641 0.00008955 0.00009732 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.46372831 0.00025821 0.00031070 0.00000008 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.46156440 -0.00051567 -0.00070256 0.00000036 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.45160851 -0.00025960 -0.00076834 0.00000020 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.41420424 0.00057816 0.00071721 0.00000041 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.41265784 0.00005088 -0.00006013 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.04628594 -0.00085963 -0.00021222 0.00000018 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.04510574 0.00035845 0.00010010 0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.20706192 0.00034732 0.00030558 0.00000011 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.17088108 0.00005063 0.00002752 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.16811125 -0.00003134 -0.00000578 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.13753906 0.00040925 0.00027330 0.00000011 VJTIM 1 Mu1.0005 In1.015 In1.007 0.19821742 0.00000009 0.00001534 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 0.19826065 0.00000020 0.00001036 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 0.22883284 0.00010095 -0.00012685 -0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.007 0.24716720 0.00036998 -0.00037765 -0.00000014 VJTIM 1 Mu1.0009 In1.015 In1.007 0.24774149 -0.00026972 0.00027442 -0.00000007 VJTIM 1 Mu1.0010 In1.015 In1.007 0.26561959 -0.00049922 0.00047867 -0.00000024 VJTIM 1 Mu1.0011 In1.015 In1.007 0.26778351 0.00029492 -0.00029193 -0.00000009 VJTIM 1 Mu1.0012 In1.015 In1.007 0.27773940 0.00015488 -0.00013836 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.23130187 -0.00050453 -0.00093685 0.00000047 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.19512103 0.00014591 0.00014551 0.00000002 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.19235120 -0.00063893 -0.00061722 0.00000039 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.16177901 -0.00007575 -0.00027294 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.008 0.17397747 -0.00004660 0.00000772 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 0.17402070 0.00001174 -0.00003438 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 0.20459289 -0.00030658 0.00070515 -0.00000022 VJTIM 1 Mu1.0008 In1.015 In1.008 0.22292725 -0.00002188 0.00001312 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.22350154 -0.00023784 0.00019638 -0.00000005 VJTIM 1 Mu1.0010 In1.015 In1.008 0.24137964 -0.00054628 0.00050689 -0.00000028 VJTIM 1 Mu1.0011 In1.015 In1.008 0.24354356 -0.00023889 0.00017740 -0.00000004 VJTIM 1 Mu1.0012 In1.015 In1.008 0.25349945 -0.00008012 -0.00071408 0.00000006 VJTIM 1 Mu1.0013 In1.015 In1.008 0.29090371 0.00062791 -0.00062674 -0.00000039 VJTIM 1 Mu1.0014 In1.015 In1.008 0.29245012 0.00052386 -0.00047759 -0.00000025 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.79222741 -0.00135690 -0.00108376 0.00000147 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.75604657 -0.00016781 -0.00013719 0.00000002 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.75327674 -0.00007130 -0.00006866 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.72270455 -0.00133541 -0.00113687 0.00000152 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.38694807 0.00010238 0.00008259 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.38690484 0.00009788 0.00007273 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.35633265 -0.00013802 -0.00019684 0.00000003 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.33799829 -0.00057604 -0.00065024 0.00000037 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.33742400 0.00041999 0.00046787 0.00000020 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.31954590 0.00064723 0.00073549 0.00000048 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.31738198 -0.00050031 -0.00055519 0.00000028 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.30742609 -0.00025187 -0.00045419 0.00000011 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.27002183 -0.00111530 -0.00129083 0.00000144 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.26847542 0.00054381 0.00064877 0.00000035 VJTIM 1 Mu1.0015 In1.015 In1.009 0.09789647 -0.00070509 0.00038945 -0.00000027 VJTIM 1 Mu1.0016 In1.015 In1.009 0.09907667 -0.00134350 0.00075694 -0.00000102 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.82757391 -0.00073897 -0.00063222 0.00000047 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.79139308 0.00007280 0.00008001 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.78862325 0.00017623 0.00012480 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.75805105 -0.00098316 -0.00093904 0.00000092 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.42229457 0.00012826 0.00017958 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.42225135 0.00013673 0.00014928 0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.39167915 0.00018065 0.00010568 0.00000002 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.37334479 -0.00040254 -0.00047290 0.00000019 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.37277050 0.00034692 0.00040110 0.00000014 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.35489240 0.00043688 0.00047986 0.00000021 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.35272848 -0.00018529 -0.00017622 0.00000003 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.34277259 -0.00022501 -0.00022881 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.30536833 -0.00084603 -0.00101682 0.00000086 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.30382193 0.00030829 0.00034612 0.00000011 VJTIM 1 Mu1.0015 In1.015 In1.010 0.06254997 -0.00058078 0.00021938 -0.00000013 VJTIM 1 Mu1.0016 In1.015 In1.010 0.06373017 -0.00104692 0.00039347 -0.00000041 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.85585616 0.00116801 0.00136343 0.00000159 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.81967533 -0.00012167 -0.00011240 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.81690550 0.00351129 0.00293462 0.00001030 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.78633330 -0.00099292 -0.00096412 0.00000096 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.45057682 0.00012593 0.00013210 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.45053360 -0.00010848 -0.00020438 0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.41996140 0.00150921 0.00192101 0.00000290 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.40162704 0.00024753 0.00029314 0.00000007 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.40105275 0.00051256 0.00057564 0.00000030 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.38317465 0.00057027 0.00069305 0.00000040 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.38101074 0.00003679 0.00027540 0.00000001 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.37105484 0.00036177 0.00058309 0.00000021 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.33365058 -0.00136601 -0.00162698 0.00000222 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.33210418 -0.00083831 -0.00110929 0.00000093 VJTIM 1 Mu1.0015 In1.015 In1.011 0.03426772 -0.00256924 0.00051978 -0.00000134 VJTIM 1 Mu1.0016 In1.015 In1.011 0.03544792 -0.00120683 0.00024914 -0.00000030 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.88769120 0.00017796 0.00026174 0.00000005 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.85151036 0.00002160 -0.00003285 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.84874053 -0.00350463 -0.00282788 0.00000991 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.81816833 0.00293234 0.00301758 0.00000885 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.48241186 0.00016107 0.00011544 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.48236863 0.00004864 0.00004966 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.45179644 0.00052064 0.00062534 0.00000033 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.43346207 0.00006580 0.00009069 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.43288779 0.00011117 0.00013324 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.41500969 0.00026224 0.00031395 0.00000008 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.41284577 0.00038504 0.00008932 0.00000003 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.40288988 -0.00003794 0.00001377 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.36548562 -0.00026710 -0.00032906 0.00000009 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.36393921 -0.00041869 -0.00015168 0.00000006 VJTIM 1 Mu1.0015 In1.015 In1.012 0.00243269 -0.00049787 0.00000715 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.012 0.00361289 -0.00026894 0.00000561 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.94720371 -0.00174466 -0.00151275 0.00000264 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.91102288 0.00115635 0.00080924 0.00000094 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.90825305 -0.00242501 -0.00182217 0.00000442 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.87768085 0.00009202 0.00007705 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.54192437 0.00059522 0.00061435 0.00000037 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.54188115 0.00045860 0.00044385 0.00000020 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.51130895 -0.00001332 -0.00042838 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.49297459 -0.00023551 -0.00027983 0.00000007 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.49240030 0.00020946 0.00026399 0.00000006 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.47452220 -0.00137007 -0.00150668 0.00000206 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.47235829 0.00084575 0.00077007 0.00000065 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.46240239 0.00009656 0.00050709 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.42499813 0.00000945 0.00002352 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.42345173 0.00012607 0.00013954 0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.05707983 0.00079900 0.00022242 0.00000018 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.05589963 -0.00029314 -0.00010701 0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.97720684 0.00063255 0.00061048 0.00000039 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.94102601 0.00055526 0.00038363 0.00000021 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.93825618 -0.00360561 -0.00276488 0.00000997 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.90768398 0.00367216 0.00342318 0.00001257 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.57192750 0.00028460 0.00030141 0.00000009 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.57188428 -0.00023490 -0.00030984 0.00000007 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.54131208 0.00001979 -0.00014188 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.52297772 0.00009856 0.00014518 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.52240343 0.00030020 0.00033093 0.00000010 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.50452533 -0.00065833 -0.00071330 0.00000047 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.50236142 -0.00012682 -0.00052800 0.00000007 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.49240552 -0.00022667 -0.00010070 0.00000002 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.45500126 -0.00039160 -0.00047397 0.00000019 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.45345486 0.00002701 0.00034284 0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.08708296 0.00088598 0.00032726 0.00000029 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.08590276 -0.00059639 -0.00030223 0.00000018 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.25930188 -0.00006272 -0.00005830 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.22312104 -0.00006581 -0.00005665 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.22035121 -0.00010079 -0.00009256 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.18977901 -0.00030257 -0.00026281 0.00000008 VJTIM 1 Mu1.0005 In1.016 In1.007 0.14597746 -0.00004502 0.00003567 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 0.14602069 0.00003270 -0.00002634 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.007 0.17659288 0.00004019 -0.00002677 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.19492725 0.00006719 -0.00005229 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.19550153 0.00006297 -0.00003322 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.21337963 -0.00013531 0.00011089 -0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.007 0.21554355 -0.00039787 0.00033940 -0.00000014 VJTIM 1 Mu1.0012 In1.016 In1.007 0.22549944 -0.00038522 0.00044158 -0.00000017 VJTIM 1 Mu1.0013 In1.016 In1.007 0.26290370 0.00049733 -0.00055031 -0.00000027 VJTIM 1 Mu1.0014 In1.016 In1.007 0.26445011 0.00098100 -0.00108953 -0.00000107 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.28354182 0.00009436 0.00015983 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.24736099 -0.00005191 -0.00005062 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.24459116 0.00019432 0.00020385 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.21401896 0.00083647 0.00101087 0.00000085 VJTIM 1 Mu1.0005 In1.016 In1.008 0.12173752 0.00008675 -0.00005314 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 0.12178074 0.00011893 -0.00008847 -0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.008 0.15235294 -0.00003044 -0.00002641 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.17068730 -0.00021015 0.00019450 -0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.008 0.17126158 0.00017670 -0.00014150 -0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.008 0.18913969 -0.00016294 0.00012386 -0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.008 0.19130360 0.00034522 -0.00031585 -0.00000011 VJTIM 1 Mu1.0012 In1.016 In1.008 0.20125949 0.00100699 -0.00164954 -0.00000166 VJTIM 1 Mu1.0013 In1.016 In1.008 0.23866375 0.00040154 -0.00039842 -0.00000016 VJTIM 1 Mu1.0014 In1.016 In1.008 0.24021016 -0.00044942 0.00042842 -0.00000019 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.84446736 0.00026279 0.00019353 0.00000005 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.80828653 0.00014559 0.00011702 0.00000002 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.80551670 0.00035869 0.00028770 0.00000010 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.77494450 0.00112323 0.00097202 0.00000109 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.43918802 -0.00002031 0.00002509 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.43914480 -0.00009672 -0.00012110 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.40857260 0.00004473 0.00007084 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.39023824 0.00003259 0.00002956 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.38966396 -0.00011053 -0.00012907 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.37178586 0.00007592 0.00010918 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.36962194 0.00046768 0.00054057 0.00000025 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.35966605 0.00056382 0.00055589 0.00000031 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.32226179 -0.00089112 -0.00113631 0.00000101 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.32071538 -0.00171694 -0.00213061 0.00000366 VJTIM 1 Mu1.0015 In1.016 In1.009 0.04565652 0.00096303 -0.00024398 -0.00000023 VJTIM 1 Mu1.0016 In1.016 In1.009 0.04683672 -0.00015257 0.00004514 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.87981387 0.00017257 0.00014418 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.84363303 0.00009382 0.00006901 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.84086320 0.00009904 0.00008017 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.81029101 0.00031555 0.00026575 0.00000008 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.47453453 -0.00005905 -0.00002346 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.47449130 -0.00000576 -0.00004500 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.44391911 -0.00008757 -0.00008219 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.42558475 0.00000048 0.00001822 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.42501046 -0.00010082 -0.00010168 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.40713236 0.00018177 0.00021804 0.00000004 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.40496844 0.00037038 0.00042182 0.00000016 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.39501255 0.00012168 0.00023321 0.00000003 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.35760829 -0.00058926 -0.00072967 0.00000043 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.35606188 -0.00088240 -0.00111999 0.00000099 VJTIM 1 Mu1.0015 In1.016 In1.010 0.01031001 0.00049317 -0.00002815 -0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.010 0.01149021 -0.00008860 0.00000534 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.90809612 0.00044301 0.00038695 0.00000017 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.87191528 0.00024359 0.00021190 0.00000005 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.86914545 -0.00139140 -0.00114587 0.00000159 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.83857326 -0.00357968 -0.00343674 0.00001230 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.50281678 0.00001617 -0.00001733 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.50277355 0.00000311 -0.00001353 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.47220136 -0.00090701 -0.00087747 0.00000080 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.45386700 0.00014317 0.00021447 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.45329271 -0.00019271 -0.00022528 0.00000004 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.43541461 0.00014812 0.00019200 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.43325069 -0.00043720 -0.00055639 0.00000024 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.42329480 -0.00224194 -0.00205460 0.00000461 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.38589054 -0.00088433 -0.00111761 0.00000099 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.38434413 0.00129454 0.00126264 0.00000163 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.01797224 -0.00125650 -0.00013780 0.00000017 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.01679204 -0.00067843 -0.00006918 0.00000005 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.93993115 -0.00006848 -0.00003460 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.90375032 -0.00014014 -0.00017045 0.00000002 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.90098049 0.00110008 0.00094961 0.00000104 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.87040829 0.00313844 0.00306950 0.00000963 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.53465181 -0.00000264 -0.00003869 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.53460859 -0.00000244 -0.00006117 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.50403639 -0.00020281 -0.00009866 0.00000002 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.48570203 0.00001200 0.00007194 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.48512774 -0.00001398 -0.00003737 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.46724964 0.00014448 0.00017161 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.46508573 -0.00040871 -0.00042088 0.00000017 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.45512983 -0.00039249 -0.00034912 0.00000014 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.41772557 -0.00020492 -0.00024966 0.00000005 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.41617917 -0.00028291 0.00020259 -0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.04980727 -0.00021320 -0.00006178 0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.04862707 -0.00006197 -0.00001505 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.99944367 -0.00031311 -0.00025491 0.00000008 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.96326283 -0.00015344 -0.00011292 0.00000002 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.96049300 0.00054544 0.00043525 0.00000024 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.92992081 0.00110441 0.00106367 0.00000117 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.59416433 0.00000089 -0.00000055 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.59412110 0.00009696 0.00015176 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.56354891 0.00020342 -0.00003744 -0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.54521455 -0.00009445 -0.00016934 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.54464026 0.00016612 0.00021847 0.00000004 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.52676216 -0.00024743 -0.00023231 0.00000006 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.52459824 -0.00032174 -0.00016932 0.00000005 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.51464235 -0.00000120 0.00039583 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.47723809 0.00077414 0.00102360 0.00000079 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.47569168 0.00054666 0.00078993 0.00000043 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.10931979 0.00117304 0.00067357 0.00000079 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.10813959 0.00013178 0.00012037 0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.02944680 -0.00074950 -0.00063445 0.00000048 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.99326596 -0.00003909 -0.00004699 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.99049613 0.00118043 0.00089482 0.00000106 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.95992394 0.00216502 0.00192724 0.00000417 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.62416746 0.00007862 0.00007504 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.62412423 0.00027194 0.00027206 0.00000007 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.59355204 0.00012403 -0.00040153 -0.00000005 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.57521768 -0.00008516 -0.00020957 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.57464339 0.00003083 0.00005863 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.55676529 -0.00017523 -0.00017466 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.55460137 0.00075628 0.00078152 0.00000059 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.54464548 -0.00141806 -0.00121130 0.00000172 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.50724122 0.00006323 0.00009613 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.50569481 -0.00027689 -0.00009945 0.00000003 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.13932292 0.00243502 0.00166875 0.00000406 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.13814272 -0.00026780 -0.00020628 0.00000006 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.04024069 0.00158142 0.00128122 0.00000203 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.00405985 -0.00048889 -0.00032574 0.00000016 VJTIM 1 Mu1.0003 In1.016 In1.015 -1.00129002 0.00013820 0.00007602 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.97071783 0.00155318 0.00133453 0.00000207 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.63496135 -0.00029950 -0.00028292 0.00000008 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.63491812 -0.00046404 -0.00039656 0.00000018 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.60434593 -0.00042118 -0.00009529 0.00000004 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.58601157 0.00051990 0.00063864 0.00000033 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.58543728 -0.00028725 -0.00033945 0.00000010 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.56755918 0.00030474 0.00035313 0.00000011 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.56539526 -0.00032913 -0.00043190 0.00000014 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.55543937 0.00137669 0.00126774 0.00000175 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.51803511 0.00051664 0.00065633 0.00000034 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.51648870 -0.00001633 0.00014846 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.15011681 -0.00071467 -0.00044925 0.00000032 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.14893661 0.00085191 0.00071237 0.00000061 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.29681659 0.00023338 0.00024221 0.00000006 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.26063575 0.00002101 0.00001418 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.25786592 -0.00002926 -0.00001517 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.22729372 0.00020475 0.00019042 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.007 0.10846275 -0.00004658 0.00002606 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.007 0.10850598 -0.00002408 0.00001089 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 0.13907817 0.00001402 -0.00002171 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.15741253 0.00018372 -0.00012728 -0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.007 0.15798682 -0.00011203 0.00008665 -0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.007 0.17586492 -0.00028971 0.00021799 -0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.007 0.17802884 0.00007462 -0.00005951 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.18798473 0.00033913 -0.00029909 -0.00000010 VJTIM 1 Mu1.0013 In1.017 In1.007 0.22538899 0.00046491 -0.00046769 -0.00000022 VJTIM 1 Mu1.0014 In1.017 In1.007 0.22693540 0.00013151 -0.00014108 -0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.32105654 -0.00040595 -0.00080584 0.00000033 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.28487570 0.00006663 0.00008115 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.28210587 -0.00043852 -0.00052067 0.00000023 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.25153367 0.00007128 -0.00011033 -0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.008 0.08422280 0.00000194 -0.00000794 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.008 0.08426603 -0.00000130 -0.00000444 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 0.11483823 -0.00031090 0.00034694 -0.00000011 VJTIM 1 Mu1.0008 In1.017 In1.008 0.13317259 -0.00002023 0.00000616 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.13374687 -0.00008975 0.00005344 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.15162497 -0.00029154 0.00020631 -0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.008 0.15378889 -0.00000109 -0.00001627 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.16374478 -0.00075100 0.00121603 -0.00000091 VJTIM 1 Mu1.0013 In1.017 In1.008 0.20114904 0.00040224 -0.00036248 -0.00000015 VJTIM 1 Mu1.0014 In1.017 In1.008 0.20269545 -0.00016881 0.00012012 -0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.88198208 -0.00102685 -0.00076435 0.00000078 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.84580124 -0.00006718 -0.00004986 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.84303141 -0.00002125 -0.00002530 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.81245921 -0.00076341 -0.00060999 0.00000047 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.47670274 0.00006052 0.00005865 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.47665951 0.00004603 0.00002763 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.44608731 -0.00003345 -0.00006047 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.42775295 -0.00032755 -0.00036321 0.00000012 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.42717867 0.00022086 0.00024179 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.40930057 0.00053104 0.00056521 0.00000030 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.40713665 -0.00028023 -0.00027809 0.00000008 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.39718076 -0.00062592 -0.00079271 0.00000050 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.35977650 -0.00071117 -0.00089984 0.00000064 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.35823009 -0.00031581 -0.00044545 0.00000014 VJTIM 1 Mu1.0015 In1.017 In1.009 0.00814181 -0.00011410 0.00000092 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.009 0.00932201 -0.00086529 0.00004358 -0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.91732858 -0.00055118 -0.00043737 0.00000024 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.88114774 0.00005011 0.00004050 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.87837791 0.00017464 0.00012914 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.84780572 -0.00063629 -0.00055339 0.00000035 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.51204924 0.00007436 0.00010392 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.51200601 0.00009215 0.00008374 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.48143382 0.00016254 0.00012081 0.00000002 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.46309946 -0.00023748 -0.00025173 0.00000006 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.46252517 0.00016755 0.00019438 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.44464707 0.00029211 0.00031116 0.00000009 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.44248315 -0.00004678 -0.00002303 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.43252726 -0.00017706 -0.00035073 0.00000006 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.39512300 -0.00048894 -0.00061707 0.00000030 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.39357660 -0.00022342 -0.00024020 0.00000005 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.02720470 -0.00028460 -0.00004373 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.02602450 -0.00062109 -0.00009033 0.00000006 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.94561083 0.00103956 0.00105417 0.00000110 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.90942999 -0.00004294 -0.00003627 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.90666016 0.00253660 0.00199442 0.00000506 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.87608797 -0.00126091 -0.00100353 0.00000127 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.54033149 0.00010313 0.00007992 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.54028827 -0.00004576 -0.00008493 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.50971607 0.00086590 0.00104043 0.00000090 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.49138171 0.00006457 0.00005137 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.49080742 0.00024179 0.00026807 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.47292932 0.00041988 0.00045535 0.00000019 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.47076540 -0.00003455 0.00005445 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.46080951 0.00213663 0.00314284 0.00000672 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.42340525 -0.00083960 -0.00103954 0.00000087 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.42185885 0.00013566 0.00061105 0.00000008 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.05548695 -0.00010838 0.00000217 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.05430675 -0.00046198 -0.00009091 0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.97744586 0.00017157 0.00019472 0.00000003 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.94126503 -0.00000329 -0.00002862 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.93849520 -0.00283993 -0.00214641 0.00000610 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.90792300 0.00260517 0.00230224 0.00000600 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.57216652 0.00010763 0.00005009 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.57212330 0.00007480 0.00008081 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.54155110 0.00032980 0.00036376 0.00000012 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.52321674 -0.00001924 -0.00004359 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.52264245 0.00005582 0.00006261 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.50476435 0.00016921 0.00019528 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.50260044 0.00011067 -0.00003771 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.49264455 0.00057647 0.00073480 0.00000042 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.45524029 -0.00015047 -0.00018950 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.45369388 0.00110345 0.00053330 0.00000059 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.08732198 0.00006733 0.00004843 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.08614178 -0.00005611 -0.00001043 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.03695838 -0.00125864 -0.00104197 0.00000131 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.00077754 0.00057619 0.00038731 0.00000022 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.99800771 -0.00166188 -0.00118763 0.00000197 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.96743552 0.00024895 0.00015529 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.63167904 0.00041681 0.00034814 0.00000015 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.63163582 0.00021597 0.00016718 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.60106362 0.00033789 0.00003795 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.58272926 -0.00005322 0.00002499 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.58215497 0.00013776 0.00016778 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.56427687 -0.00122958 -0.00114724 0.00000141 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.56211295 0.00056098 0.00045365 0.00000025 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.55215706 -0.00016238 -0.00047917 0.00000008 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.51475280 0.00018600 0.00024521 0.00000005 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.51320640 0.00021445 0.00018167 0.00000004 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.14683450 -0.00226183 -0.00177909 0.00000402 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.14565430 -0.00028579 -0.00028538 0.00000008 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.06696151 0.00048926 0.00045718 0.00000022 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.03078067 0.00028872 0.00018437 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.014 -1.02801084 -0.00272531 -0.00196834 0.00000536 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.99743865 0.00278979 0.00231846 0.00000647 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.66168217 0.00024046 0.00021723 0.00000005 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.66163895 -0.00024331 -0.00029785 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.63106675 0.00073787 0.00049374 0.00000036 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.61273239 -0.00008865 0.00005498 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.61215810 0.00017385 0.00018750 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.59428000 -0.00052936 -0.00049025 0.00000026 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.59211608 -0.00011116 -0.00030496 0.00000003 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.58216019 0.00189283 0.00245666 0.00000465 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.54475593 -0.00017608 -0.00020516 0.00000004 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.54320953 -0.00103305 -0.00152799 0.00000158 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.17683763 -0.00351619 -0.00280870 0.00000988 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.17565743 -0.00012020 -0.00002761 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.07775540 0.00015437 0.00005200 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.04157456 -0.00005739 -0.00003560 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -1.03880473 -0.00000488 -0.00001628 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.015 -1.00823254 0.00017838 0.00009723 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.67247606 -0.00016463 -0.00010922 0.00000002 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.67243283 0.00003715 0.00001827 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.64186064 -0.00034316 -0.00031879 0.00000011 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.62352628 -0.00015010 -0.00025144 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.62295199 -0.00005498 -0.00006248 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.60507389 -0.00033005 -0.00022356 0.00000007 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.60290997 -0.00008712 -0.00006159 0.00000001 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.59295408 -0.00109682 -0.00145843 0.00000160 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.55554982 0.00015028 0.00018186 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.55400341 -0.00043040 -0.00062554 0.00000027 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.18763152 0.00228902 0.00185582 0.00000425 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.18645132 -0.00007660 -0.00011051 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.12999536 -0.00116192 -0.00090013 0.00000105 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.09381452 0.00024698 0.00016007 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.016 -1.09104469 0.00000702 0.00001476 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.016 -1.06047249 -0.00107433 -0.00085534 0.00000092 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.72471602 0.00023701 0.00017472 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.72467279 0.00031639 0.00023486 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.69410059 0.00044732 0.00022132 0.00000010 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.67576623 -0.00019195 -0.00022908 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.67519195 0.00014565 0.00016218 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.65731385 -0.00034551 -0.00030989 0.00000011 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.65514993 0.00034860 0.00033042 0.00000012 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.64519404 0.00037667 -0.00030071 -0.00000011 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.60778978 -0.00023556 -0.00027475 0.00000006 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.60624337 0.00033011 0.00038772 0.00000013 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.23987147 0.00015409 -0.00001132 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.23869127 -0.00021751 -0.00033181 0.00000007 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.08511368 0.00000846 0.00000421 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.04893284 -0.00014285 -0.00004324 0.00000001 VJTIM 1 Mu1.0003 In2.004 In2.003 -0.04616301 -0.00001071 -0.00000228 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 -0.01559082 0.00007183 0.00000659 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.11448024 0.00001324 0.00000637 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.07829940 0.00032112 0.00014438 0.00000005 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.07552957 0.00004170 0.00001544 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 -0.04495737 -0.00010727 -0.00002614 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.003 0.29079910 -0.00000574 0.00001083 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.29084233 -0.00003124 0.00002826 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.73614072 -0.00006172 -0.00006602 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.69995989 -0.00233004 -0.00215388 0.00000502 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.69719006 0.00008862 0.00008726 0.00000001 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.66661786 0.00012792 0.00011971 0.00000002 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.33086138 -0.00008448 -0.00007237 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.33081816 0.00001168 0.00000578 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.30024596 0.00006956 0.00005904 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.28191160 0.00004642 0.00001285 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.28133731 0.00004206 -0.00000457 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.26345921 0.00013767 0.00002751 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.26129530 -0.00007727 -0.00007394 0.00000001 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.25133941 0.00010878 0.00009343 0.00000001 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.21393515 0.00035856 -0.00007236 -0.00000003 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.21238874 -0.00006746 -0.00006824 0.00000000 VJTIM 1 Mu1.0015 In2.005 In2.004 0.15398316 -0.00011547 0.00009394 -0.00000001 VJTIM 1 Mu1.0016 In2.005 In2.004 0.15516336 -0.00011115 0.00008641 -0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.20953386 0.00010766 0.00008865 0.00000001 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.17335302 0.00024470 0.00023507 0.00000006 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.17058319 -0.00009206 -0.00006823 0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.14001099 0.00023494 0.00014691 0.00000003 VJTIM 1 Mu1.0005 In2.006 In2.003 0.19574548 0.00013759 -0.00011606 -0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.003 0.19578871 -0.00000879 0.00002376 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.003 0.22636090 -0.00008327 0.00008106 -0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.003 0.24469526 0.00025215 -0.00025921 -0.00000007 VJTIM 1 Mu1.0009 In2.006 In2.003 0.24526955 0.00025400 -0.00025468 -0.00000006 VJTIM 1 Mu1.0010 In2.006 In2.003 0.26314765 -0.00072261 0.00082328 -0.00000059 VJTIM 1 Mu1.0011 In2.006 In2.003 0.26531157 -0.00011847 0.00012299 -0.00000001 VJTIM 1 Mu1.0012 In2.006 In2.003 0.27526746 0.00035912 -0.00037281 -0.00000013 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.83119434 -0.00032216 -0.00023827 0.00000008 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.79501351 -0.00054925 -0.00052692 0.00000029 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.79224368 0.00035752 0.00027836 0.00000010 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.76167148 -0.00076171 -0.00061878 0.00000047 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.42591500 -0.00017776 -0.00023727 0.00000004 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.42587178 0.00005023 0.00005532 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.39529958 0.00008667 0.00009877 0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.37696522 -0.00047440 -0.00057687 0.00000027 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.37639094 -0.00027818 -0.00047559 0.00000013 VJTIM 1 Mu1.0010 In2.006 In2.004 -0.35851283 -0.00003504 -0.00021387 0.00000001 VJTIM 1 Mu1.0011 In2.006 In2.004 -0.35634892 -0.00006806 -0.00002851 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.004 -0.34639303 -0.00053669 -0.00064257 0.00000034 VJTIM 1 Mu1.0013 In2.006 In2.004 -0.30898877 -0.00130476 -0.00114592 0.00000150 VJTIM 1 Mu1.0014 In2.006 In2.004 -0.30744236 -0.00084223 -0.00101753 0.00000086 VJTIM 1 Mu1.0015 In2.006 In2.004 0.05892954 -0.00041363 0.00014347 -0.00000006 VJTIM 1 Mu1.0016 In2.006 In2.004 0.06010974 -0.00860847 0.00305743 -0.00002632 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.86056090 -0.00003110 -0.00002753 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.82438007 -0.00379195 -0.00321860 0.00001220 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.82161024 0.00009382 0.00007291 0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.79103804 0.00035626 0.00033772 0.00000012 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.45528156 0.00001250 0.00003169 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.45523834 -0.00006326 -0.00006712 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.42466614 -0.00012074 -0.00012111 0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.40633178 0.00009507 0.00011658 0.00000001 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.40575749 0.00004101 0.00011506 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 -0.38787939 -0.00007306 -0.00074062 0.00000005 VJTIM 1 Mu1.0011 In2.006 In2.005 -0.38571548 -0.00004396 -0.00005654 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.005 -0.37575958 0.00007696 0.00009666 0.00000001 VJTIM 1 Mu1.0013 In2.006 In2.005 -0.33835532 -0.00015903 0.00023814 -0.00000004 VJTIM 1 Mu1.0014 In2.006 In2.005 -0.33680892 0.00017269 0.00021720 0.00000004 VJTIM 1 Mu1.0015 In2.006 In2.005 0.02956298 0.00012013 -0.00002174 0.00000000 VJTIM 1 Mu1.0016 In2.006 In2.005 0.03074318 0.00165081 -0.00030544 -0.00000050 VJTIM 1 Mu1.0001 In2.007 In2.003 -0.22340178 -0.00003948 -0.00003274 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.003 -0.18722094 -0.00062563 -0.00056037 0.00000035 VJTIM 1 Mu1.0003 In2.007 In2.003 -0.18445111 0.00010960 0.00009150 0.00000001 VJTIM 1 Mu1.0004 In2.007 In2.003 -0.15387892 0.00031115 0.00021130 0.00000007 VJTIM 1 Mu1.0005 In2.007 In2.003 0.18187756 0.00006775 -0.00005304 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.003 0.18192079 0.00009431 -0.00006625 -0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.003 0.21249298 -0.00009700 0.00006875 -0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.003 0.23082734 -0.00014490 0.00012876 -0.00000002 VJTIM 1 Mu1.0009 In2.007 In2.003 0.23140163 0.00000696 -0.00002431 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.003 0.24927973 -0.00077787 0.00077580 -0.00000060 VJTIM 1 Mu1.0011 In2.007 In2.003 0.25144365 -0.00048441 0.00048697 -0.00000024 VJTIM 1 Mu1.0012 In2.007 In2.003 0.26139954 0.00025574 -0.00024864 -0.00000006 VJTIM 1 Mu1.0013 In2.007 In2.003 0.29880380 0.00116448 -0.00128737 -0.00000150 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.84506227 0.00028312 0.00020627 0.00000006 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.80888143 0.00385042 0.00320864 0.00001235 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.80611160 -0.00016384 -0.00015414 0.00000003 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.77553940 -0.00109554 -0.00090305 0.00000099 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.43978293 0.00011943 0.00016055 0.00000002 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.43973970 -0.00002897 -0.00006314 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.40916751 -0.00054202 -0.00054881 0.00000030 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.39083314 0.00029628 0.00032901 0.00000010 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.39025886 0.00036425 0.00034108 0.00000012 VJTIM 1 Mu1.0010 In2.007 In2.004 -0.37238076 0.00016167 0.00041080 0.00000007 VJTIM 1 Mu1.0011 In2.007 In2.004 -0.37021684 0.00053074 0.00066431 0.00000035 VJTIM 1 Mu1.0012 In2.007 In2.004 -0.36026095 -0.00035782 -0.00043281 0.00000015 VJTIM 1 Mu1.0013 In2.007 In2.004 -0.32285669 -0.00209532 -0.00242924 0.00000509 VJTIM 1 Mu1.0014 In2.007 In2.004 -0.32131028 -0.00122953 -0.00147360 0.00000181 VJTIM 1 Mu1.0015 In2.007 In2.004 0.04506162 0.00098231 -0.00025961 -0.00000026 VJTIM 1 Mu1.0016 In2.007 In2.004 0.04624182 -0.00083095 0.00023002 -0.00000019 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.87442882 -0.00000286 0.00002994 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.83824799 0.00229562 0.00189452 0.00000435 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.83547816 -0.00002708 -0.00002353 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.80490596 0.00020767 0.00015707 0.00000003 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.46914948 0.00000745 0.00004057 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.46910626 0.00009019 0.00006018 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.43853406 0.00012748 0.00011149 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.005 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Mu1.0005 In2.007 In2.006 -0.56420310 0.00026250 0.00035329 0.00000009 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.56415988 -0.00044728 -0.00045454 0.00000020 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.53358768 -0.00073811 -0.00075347 0.00000056 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.51525332 0.00026168 0.00030863 0.00000008 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.51467904 0.00006294 0.00011504 0.00000001 VJTIM 1 Mu1.0010 In2.007 In2.006 -0.49680094 -0.00009421 -0.00054434 0.00000005 VJTIM 1 Mu1.0011 In2.007 In2.006 -0.49463702 -0.00084245 -0.00090819 0.00000077 VJTIM 1 Mu1.0012 In2.007 In2.006 -0.48468113 0.00003762 0.00003855 0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.006 -0.44727687 -0.00002698 0.00019031 -0.00000001 VJTIM 1 Mu1.0014 In2.007 In2.006 -0.44573046 -0.00011780 -0.00014798 0.00000002 VJTIM 1 Mu1.0015 In2.007 In2.006 -0.07935856 0.00030669 0.00015932 0.00000005 VJTIM 1 Mu1.0016 In2.007 In2.006 -0.07817836 -0.00118185 -0.00043240 0.00000051 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.28034844 -0.00013393 -0.00011738 0.00000002 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.24416760 -0.00020366 -0.00018034 0.00000004 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.24139777 0.00020440 0.00017904 0.00000004 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.21082557 -0.00001181 -0.00001040 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.003 0.12493090 0.00008531 -0.00005748 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.003 0.12497413 0.00009826 -0.00006641 -0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.003 0.15554632 0.00008434 -0.00007132 -0.00000001 VJTIM 1 Mu1.0008 In2.008 In2.003 0.17388069 -0.00047385 0.00037840 -0.00000018 VJTIM 1 Mu1.0009 In2.008 In2.003 0.17445497 0.00045328 -0.00036303 -0.00000016 VJTIM 1 Mu1.0010 In2.008 In2.003 0.19233307 0.00040528 -0.00033608 -0.00000014 VJTIM 1 Mu1.0011 In2.008 In2.003 0.19449699 -0.00037318 0.00030789 -0.00000011 VJTIM 1 Mu1.0012 In2.008 In2.003 0.20445288 -0.00006015 0.00005806 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.003 0.24185714 -0.00010523 0.00009982 -0.00000001 VJTIM 1 Mu1.0014 In2.008 In2.003 0.24340355 0.00007351 -0.00006286 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.90200892 0.00060230 0.00039013 0.00000023 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.86582809 0.00052165 0.00037679 0.00000020 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.86305826 -0.00054883 -0.00039754 0.00000022 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.83248606 0.00003695 0.00004177 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.49672958 -0.00013070 -0.00016139 0.00000002 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.49668636 -0.00010562 -0.00014194 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.46611416 -0.00090212 -0.00087920 0.00000079 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.44777980 0.00098379 0.00113042 0.00000111 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.44720551 -0.00094468 -0.00108164 0.00000102 VJTIM 1 Mu1.0010 In2.008 In2.004 -0.42932741 -0.00084431 -0.00087013 0.00000073 VJTIM 1 Mu1.0011 In2.008 In2.004 -0.42716350 0.00082560 0.00085777 0.00000071 VJTIM 1 Mu1.0012 In2.008 In2.004 -0.41720761 0.00022388 0.00024302 0.00000005 VJTIM 1 Mu1.0013 In2.008 In2.004 -0.37980335 0.00020269 0.00018016 0.00000004 VJTIM 1 Mu1.0014 In2.008 In2.004 -0.37825694 -0.00012807 -0.00012449 0.00000002 VJTIM 1 Mu1.0015 In2.008 In2.004 -0.01188504 0.00165335 0.00011300 0.00000019 VJTIM 1 Mu1.0016 In2.008 In2.004 -0.01070484 0.00191621 0.00011861 0.00000023 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.93137548 -0.00020520 -0.00012496 0.00000003 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.89519465 -0.00001827 -0.00001717 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.89242482 0.00012401 0.00010492 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.86185262 -0.00004068 -0.00003496 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.52609614 0.00019219 0.00013290 0.00000003 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.52605292 0.00018714 0.00013360 0.00000003 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.49548072 0.00034179 0.00029376 0.00000010 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.47714636 -0.00021229 -0.00022289 0.00000005 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.47657207 0.00021038 0.00021451 0.00000005 VJTIM 1 Mu1.0010 In2.008 In2.005 -0.45869397 0.00024077 0.00029121 0.00000007 VJTIM 1 Mu1.0011 In2.008 In2.005 -0.45653005 -0.00022930 -0.00025582 0.00000006 VJTIM 1 Mu1.0012 In2.008 In2.005 -0.44657416 -0.00010289 -0.00008734 0.00000001 VJTIM 1 Mu1.0013 In2.008 In2.005 -0.40916990 -0.00001761 -0.00006718 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.005 -0.40762350 0.00006777 0.00007250 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.005 -0.04125160 -0.00030253 -0.00007232 0.00000002 VJTIM 1 Mu1.0016 In2.008 In2.005 -0.04007140 -0.00036345 -0.00008452 0.00000003 VJTIM 1 Mu1.0001 In2.008 In2.006 -1.02642910 0.00063692 0.00040246 0.00000026 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.99024827 -0.00067199 -0.00044020 0.00000030 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.98747844 0.00071596 0.00047366 0.00000034 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.95690624 -0.00008577 -0.00005364 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.62114976 -0.00052596 -0.00049115 0.00000026 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.62110654 -0.00059346 -0.00054902 0.00000033 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.59053434 -0.00100421 -0.00091819 0.00000092 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.57219998 0.00040172 0.00045859 0.00000018 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.57162569 -0.00043896 -0.00049971 0.00000022 VJTIM 1 Mu1.0010 In2.008 In2.006 -0.55374759 0.00104860 0.00105152 0.00000110 VJTIM 1 Mu1.0011 In2.008 In2.006 -0.55158368 -0.00101817 -0.00101959 0.00000104 VJTIM 1 Mu1.0012 In2.008 In2.006 -0.54162778 0.00018002 0.00017625 0.00000003 VJTIM 1 Mu1.0013 In2.008 In2.006 -0.50422352 -0.00010641 -0.00009151 0.00000001 VJTIM 1 Mu1.0014 In2.008 In2.006 -0.50267712 0.00013558 0.00014262 0.00000002 VJTIM 1 Mu1.0015 In2.008 In2.006 -0.13630522 0.00050663 0.00039171 0.00000020 VJTIM 1 Mu1.0016 In2.008 In2.006 -0.13512502 0.00034142 0.00027089 0.00000009 VJTIM 1 Mu1.0001 In2.008 In2.007 -1.04029702 0.00060515 0.00040115 0.00000024 VJTIM 1 Mu1.0002 In2.008 In2.007 -1.00411619 -0.00121611 -0.00080724 0.00000098 VJTIM 1 Mu1.0003 In2.008 In2.007 -1.00134636 0.00108584 0.00071159 0.00000077 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.97077416 -0.00010206 -0.00006405 0.00000001 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.63501768 -0.00040042 -0.00042253 0.00000017 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.63497446 -0.00051714 -0.00052389 0.00000027 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.60440226 -0.00095377 -0.00086802 0.00000083 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.58606790 0.00021900 0.00028472 0.00000006 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.58549362 -0.00024806 -0.00030444 0.00000008 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.56761551 0.00155432 0.00151515 0.00000236 VJTIM 1 Mu1.0011 In2.008 In2.007 -0.56545160 -0.00154404 -0.00153245 0.00000237 VJTIM 1 Mu1.0012 In2.008 In2.007 -0.55549571 0.00015719 0.00015195 0.00000002 VJTIM 1 Mu1.0013 In2.008 In2.007 -0.51809145 -0.00020305 -0.00017412 0.00000004 VJTIM 1 Mu1.0014 In2.008 In2.007 -0.51654504 0.00022962 0.00023168 0.00000005 VJTIM 1 Mu1.0015 In2.008 In2.007 -0.15017314 0.00026029 0.00024535 0.00000006 VJTIM 1 Mu1.0016 In2.008 In2.007 -0.14899294 0.00034819 0.00030178 0.00000011 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.29670825 0.00003385 0.00003135 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.003 -0.26052742 0.00045250 0.00049479 0.00000022 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.25775759 -0.00007974 -0.00007755 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.22718539 -0.00009429 -0.00008350 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.003 0.10857109 -0.00002748 0.00001673 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.003 0.10861431 -0.00003609 0.00002127 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.003 0.13918651 -0.00003276 0.00001125 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 0.15752087 0.00015814 -0.00012111 -0.00000002 VJTIM 1 Mu1.0009 In2.009 In2.003 0.15809516 -0.00004414 0.00003424 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.17597326 0.00018116 -0.00015062 -0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.003 0.17813718 0.00020185 -0.00016260 -0.00000003 VJTIM 1 Mu1.0012 In2.009 In2.003 0.18809307 -0.00013897 0.00012727 -0.00000002 VJTIM 1 Mu1.0013 In2.009 In2.003 0.22549733 -0.00007013 0.00012641 -0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.003 0.22704373 -0.00018154 0.00017842 -0.00000003 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.91836874 -0.00025096 -0.00017113 0.00000004 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.88218790 -0.00268717 -0.00214013 0.00000575 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.87941807 0.00020076 0.00016083 0.00000003 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.84884588 0.00041784 0.00033134 0.00000014 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.51308940 -0.00011535 -0.00012911 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.51304617 0.00003906 0.00005214 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.48247398 0.00048871 0.00042027 0.00000021 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.46413962 -0.00028320 -0.00032738 0.00000009 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.46356533 -0.00008498 -0.00004812 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.004 -0.44568723 -0.00008863 -0.00026620 0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.004 -0.44352331 -0.00041228 -0.00043257 0.00000018 VJTIM 1 Mu1.0012 In2.009 In2.004 -0.43356742 0.00022528 0.00028204 0.00000006 VJTIM 1 Mu1.0013 In2.009 In2.004 -0.39616316 0.00057223 0.00019566 0.00000011 VJTIM 1 Mu1.0014 In2.009 In2.004 -0.39461675 0.00031857 0.00039294 0.00000013 VJTIM 1 Mu1.0015 In2.009 In2.004 -0.02824486 -0.00084312 -0.00013581 0.00000011 VJTIM 1 Mu1.0016 In2.009 In2.004 -0.02706466 -0.00083589 -0.00014838 0.00000012 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.94773530 -0.00001001 -0.00002766 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.91155446 -0.00256070 -0.00200767 0.00000514 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.90878463 0.00003571 0.00003276 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.87821243 -0.00000997 0.00000532 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.54245596 -0.00002870 -0.00005979 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.54241273 -0.00007765 -0.00004433 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.51184054 -0.00016296 -0.00011351 0.00000002 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.49350618 0.00004367 0.00006105 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.49293189 0.00001504 -0.00003266 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.47505379 0.00026799 0.00010821 0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.47288987 0.00017509 0.00018970 0.00000003 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.46293398 -0.00007215 -0.00007831 0.00000001 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.42552972 0.00110214 0.00043940 0.00000048 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.42398331 -0.00001969 -0.00003037 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.05761141 0.00016601 0.00005390 0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.05643122 0.00008559 0.00002961 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -1.04278892 -0.00023399 -0.00014430 0.00000003 VJTIM 1 Mu1.0002 In2.009 In2.006 -1.00660808 0.00314401 0.00230549 0.00000725 VJTIM 1 Mu1.0003 In2.009 In2.006 -1.00383825 -0.00047168 -0.00032730 0.00000015 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.97326606 0.00000532 -0.00001803 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.63750958 -0.00034253 -0.00035113 0.00000012 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.63746635 0.00034330 0.00029378 0.00000010 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.60689416 0.00054366 0.00045562 0.00000025 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.58855980 -0.00006600 -0.00007206 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.58798551 -0.00013000 -0.00036303 0.00000005 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.57010741 0.00013540 0.00041748 0.00000006 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.56794349 0.00058763 0.00056142 0.00000033 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.55798760 0.00007328 0.00008690 0.00000001 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.52058334 0.00065002 0.00108955 0.00000071 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.51903693 0.00014489 0.00018045 0.00000003 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.15266504 -0.00046417 -0.00037107 0.00000017 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.15148484 -0.00631126 -0.00470226 0.00002968 VJTIM 1 Mu1.0001 In2.009 In2.007 -1.05665684 -0.00008189 -0.00005417 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.007 -1.02047600 0.00111883 0.00081623 0.00000091 VJTIM 1 Mu1.0003 In2.009 In2.007 -1.01770617 -0.00024469 -0.00016486 0.00000004 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.98713398 -0.00004157 -0.00003548 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.65137750 0.00003198 -0.00003531 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.65133428 0.00005230 0.00008595 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.62076208 0.00031907 0.00022869 0.00000007 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.60242772 -0.00012106 -0.00013534 0.00000002 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.60185343 0.00035802 0.00041031 0.00000015 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.58397533 0.00018521 0.00022596 0.00000004 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.58181141 0.00049993 0.00042041 0.00000021 VJTIM 1 Mu1.0012 In2.009 In2.007 -0.57185552 0.00008456 0.00011006 0.00000001 VJTIM 1 Mu1.0013 In2.009 In2.007 -0.53445126 0.00075943 0.00122732 0.00000093 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.53290486 0.00016833 0.00020555 0.00000003 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.16653296 -0.00025705 -0.00021894 0.00000006 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.16535276 0.00053501 0.00039175 0.00000021 VJTIM 1 Mu1.0001 In2.009 In2.008 -1.11360350 0.00022044 0.00014927 0.00000003 VJTIM 1 Mu1.0002 In2.009 In2.008 -1.07742266 -0.00046546 -0.00030116 0.00000014 VJTIM 1 Mu1.0003 In2.009 In2.008 -1.07465283 0.00036141 0.00022752 0.00000008 VJTIM 1 Mu1.0004 In2.009 In2.008 -1.04408064 -0.00003875 -0.00002330 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.70832416 -0.00027736 -0.00018790 0.00000005 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.70828093 -0.00033323 -0.00023430 0.00000008 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.67770874 -0.00033572 -0.00029571 0.00000010 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.65937438 -0.00013080 -0.00011991 0.00000002 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.65880009 0.00011815 0.00012349 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.64092199 0.00051488 0.00046938 0.00000024 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.63875807 -0.00052523 -0.00049486 0.00000026 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.62880218 0.00006510 0.00005795 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.59139792 -0.00011093 -0.00011864 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.58985151 0.00009299 0.00008722 0.00000001 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.22347961 -0.00022213 -0.00018917 0.00000004 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.22229942 0.00003405 0.00004367 0.00000000 VJTIM 2 Mu2.0004 In2.001 In1.003 4.18080600 0.13508710 -0.03243740 -0.00438187 VJTIM 2 Mu2.0005 In2.001 In1.003 4.20925750 0.13072617 -0.03119558 -0.00407808 VJTIM 2 Mu2.0001 In2.001 In1.004 4.11055445 -0.10693730 0.02612860 -0.00279412 VJTIM 2 Mu2.0003 In2.001 In1.004 4.17795662 -0.15312819 0.03680113 -0.00563529 VJTIM 2 Mu2.0019 In2.002 In1.005 4.24823474 -0.10571688 0.02504664 -0.00264785 VJTIM 2 Mu2.0018 In2.002 In1.006 4.24722420 -0.13660865 0.03241007 -0.00442750 VJTIM 2 Mu2.0019 In2.002 In1.006 4.24784171 -0.12340417 0.02926940 -0.00361197 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.06085040 0.00000266 0.00000052 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.03027821 0.00010230 0.00001638 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.00655177 0.00001717 -0.00000070 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.009 0.00867246 -0.00006362 0.00000334 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.009 0.03712396 -0.00044281 0.00010012 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.009 0.07607463 0.00008583 -0.00004057 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.09619691 0.00000195 0.00000095 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.06562471 0.00006202 0.00002544 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.02879474 0.00007269 0.00001447 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.02667404 -0.00006863 -0.00001344 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 0.00177746 -0.00039072 0.00000452 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.010 0.04072813 -0.00006096 0.00001533 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.011 -0.12447916 -0.00000772 -0.00000295 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 -0.09390696 -0.00012481 -0.00007905 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.011 -0.05707699 0.00032132 0.00010930 0.00000004 VJTIM 2 Mu2.0004 In2.003 In1.011 -0.05495629 0.00017952 0.00006150 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.011 -0.02650479 0.00021821 0.00005253 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.011 0.01244588 -0.00094192 0.00007406 -0.00000007 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.15631419 0.00002460 0.00002014 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.12574199 -0.00001242 -0.00001288 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.08891202 0.00012858 0.00008222 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.012 -0.08679133 -0.00016975 -0.00006713 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.012 -0.05833982 -0.00009516 -0.00002169 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.012 -0.01938916 0.00153935 0.00018717 0.00000029 VJTIM 2 Mu2.0007 In2.003 In1.012 0.27958057 -0.00000389 0.00000309 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.28018648 -0.00007609 0.00007739 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.21582671 0.00000032 -0.00000164 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.18525451 -0.00005856 -0.00001482 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.14842454 -0.00032362 -0.00027257 0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.14630384 -0.00013701 -0.00008686 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.11785234 -0.00070799 -0.00045442 0.00000032 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.07890167 0.00031752 0.00014926 0.00000005 VJTIM 2 Mu2.0007 In2.003 In1.013 0.22006805 0.00022603 -0.00020838 -0.00000005 VJTIM 2 Mu2.0008 In2.003 In1.013 0.22067397 -0.00005922 0.00004427 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.013 0.25124616 0.00011494 -0.00009021 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.013 0.26897461 -0.00024648 0.00023791 -0.00000006 VJTIM 2 Mu2.0011 In2.003 In1.013 0.27019804 -0.00004433 0.00005848 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.28747022 0.00071080 -0.00077658 -0.00000055 VJTIM 2 Mu2.0013 In2.003 In1.013 0.29019683 -0.00043747 0.00046802 -0.00000020 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.24582984 -0.00004345 -0.00005208 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.21525764 -0.00017192 -0.00017721 0.00000003 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.17842767 -0.00024533 -0.00022918 0.00000006 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.17630697 -0.00029531 -0.00026064 0.00000008 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.14785547 0.00023163 0.00026076 0.00000006 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.10890480 0.00111439 0.00070551 0.00000079 VJTIM 2 Mu2.0007 In2.003 In1.014 0.19006492 0.00019572 -0.00016151 -0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.014 0.19067084 0.00002582 -0.00003910 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.014 0.22124303 0.00011586 -0.00009863 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.014 0.23897148 -0.00021273 0.00021678 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0.21044914 0.00006560 -0.00004269 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.22817759 0.00028953 -0.00027794 -0.00000008 VJTIM 2 Mu2.0011 In2.003 In1.015 0.22940102 0.00046425 -0.00045030 -0.00000021 VJTIM 2 Mu2.0012 In2.003 In1.015 0.24667320 -0.00008354 0.00010259 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.24939981 -0.00042070 0.00040033 -0.00000017 VJTIM 2 Mu2.0014 In2.003 In1.015 0.25997321 0.00041850 -0.00034372 -0.00000014 VJTIM 2 Mu2.0015 In2.003 In1.015 0.29557976 -0.00055761 0.00059892 -0.00000033 VJTIM 2 Mu2.0016 In2.003 In1.015 0.29892388 0.00021887 -0.00024127 -0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.30886368 0.00002156 0.00002457 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.27829149 0.00002189 0.00005802 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.24146151 -0.00015212 -0.00016828 0.00000003 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.23934082 0.00000978 0.00002114 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.21088932 -0.00053967 -0.00057472 0.00000031 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.17193865 -0.00021565 -0.00019665 0.00000004 VJTIM 2 Mu2.0007 In2.003 In1.016 0.12703108 0.00007364 -0.00005121 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.016 0.12763699 -0.00002721 0.00001785 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.15820919 0.00010265 -0.00008644 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.016 0.17593764 -0.00008843 0.00006653 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.016 0.17716106 0.00008892 -0.00007963 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.016 0.19443325 0.00026044 -0.00021187 -0.00000006 VJTIM 2 Mu2.0013 In2.003 In1.016 0.19715985 -0.00015711 0.00013717 -0.00000002 VJTIM 2 Mu2.0014 In2.003 In1.016 0.20773326 -0.00032734 0.00045947 -0.00000015 VJTIM 2 Mu2.0015 In2.003 In1.016 0.24333981 -0.00050640 0.00049745 -0.00000025 VJTIM 2 Mu2.0016 In2.003 In1.016 0.24668392 0.00048424 -0.00051102 -0.00000025 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.34637839 -0.00004187 -0.00004157 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.31580620 0.00007782 0.00009469 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.27897622 0.00051947 0.00056269 0.00000029 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.27685553 -0.00001465 -0.00002360 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.24840403 -0.00049951 -0.00053800 0.00000027 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.20945336 0.00024033 0.00024658 0.00000006 VJTIM 2 Mu2.0007 In2.003 In1.017 0.08951637 -0.00003484 0.00002068 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 0.09012228 -0.00013922 0.00007487 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 0.12069448 0.00002551 -0.00003182 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.13842292 -0.00002667 0.00002246 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.13964635 0.00022424 -0.00015378 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.017 0.15691854 -0.00004718 0.00003279 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.15964514 -0.00026098 0.00019265 -0.00000005 VJTIM 2 Mu2.0014 In2.003 In1.017 0.17021854 -0.00012629 0.00015230 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.017 0.20582509 -0.00010571 0.00015274 -0.00000002 VJTIM 2 Mu2.0016 In2.003 In1.017 0.20916921 0.00021538 -0.00020314 -0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.09734540 0.00000290 0.00000106 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.06677320 0.00015457 0.00005490 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.02994323 0.00000150 0.00000106 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.02782254 -0.00006187 -0.00001110 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.007 0.00062896 -0.00041392 0.00000147 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.007 0.03957963 0.00011213 -0.00002766 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.12158535 -0.00001816 -0.00001669 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.09101315 -0.00024168 -0.00023709 0.00000006 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.05418318 0.00017852 0.00005967 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.05206249 0.00031911 0.00011451 0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.02361098 0.00099474 0.00025615 0.00000025 VJTIM 2 Mu2.0006 In2.004 In1.008 0.01533968 -0.00088733 0.00008623 -0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.68251089 -0.00002877 -0.00002242 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.65193869 -0.00065336 -0.00058777 0.00000038 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.61510872 0.00004919 0.00002736 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.61298803 0.00022933 0.00023519 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.58453652 0.00211296 0.00199043 0.00000421 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.54558586 -0.00044276 -0.00045641 0.00000020 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.24661613 -0.00001621 -0.00001116 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.24601022 0.00003467 0.00002899 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.21543802 0.00002656 -0.00003153 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.19770957 0.00003472 0.00002667 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.19648615 -0.00011651 -0.00010685 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.17921396 0.00005723 0.00007146 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.17648735 -0.00009646 -0.00010614 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16591395 -0.00100833 -0.00071543 0.00000072 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.13030740 -0.00008603 -0.00006941 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.12696329 0.00024463 0.00019681 0.00000005 VJTIM 2 Mu2.0017 In2.004 In1.009 0.18988454 0.00007099 -0.00006892 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 0.23879110 -0.00065959 0.00076421 -0.00000050 VJTIM 2 Mu2.0019 In2.004 In1.009 0.23940861 0.00065634 -0.00074112 -0.00000049 VJTIM 2 Mu2.0020 In2.004 In1.009 0.28831517 -0.00078746 0.00092673 -0.00000073 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.71785739 -0.00001134 -0.00001123 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.68728520 -0.00039490 -0.00037028 0.00000015 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.65045522 -0.00015484 -0.00015185 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.64833453 0.00010542 0.00011217 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.61988303 0.00150009 0.00149906 0.00000225 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.58093236 0.00029816 0.00029481 0.00000009 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.28196263 0.00001554 -0.00000297 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.28135672 -0.00001396 0.00000387 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.25078452 0.00020590 0.00015654 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.23305608 -0.00000587 0.00002903 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.23183265 -0.00002017 -0.00005043 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.21456046 -0.00011029 -0.00009730 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.21183386 0.00014208 0.00012120 0.00000002 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.20126046 -0.00020123 -0.00024788 0.00000005 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.16565391 0.00028003 0.00025117 0.00000007 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.16230979 -0.00021177 -0.00020833 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 0.15453804 0.00000853 -0.00000661 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.010 0.20344460 0.00012842 -0.00008615 -0.00000001 VJTIM 2 Mu2.0019 In2.004 In1.010 0.20406211 -0.00021344 0.00016851 -0.00000004 VJTIM 2 Mu2.0020 In2.004 In1.010 0.25296867 -0.00007693 0.00008516 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.74613964 0.00022878 0.00018768 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.71556745 0.00050885 0.00063579 0.00000032 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.67873747 -0.00151999 -0.00143644 0.00000218 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.67661678 -0.00147986 -0.00144307 0.00000214 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.64816528 -0.00167714 -0.00230426 0.00000386 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.60921461 0.00495453 0.00492541 0.00002440 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.31024488 -0.00011716 -0.00011887 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.30963897 -0.00007878 -0.00004467 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.27906677 0.00030718 0.00036894 0.00000011 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.26133833 0.00013359 0.00015625 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.26011490 0.00004464 0.00006034 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.24284271 0.00034652 0.00034715 0.00000012 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.24011611 0.00036572 0.00032679 0.00000012 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.22954271 0.00303459 0.00368299 0.00001118 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.19393616 -0.00049879 -0.00062089 0.00000031 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.19059204 -0.00085486 -0.00090899 0.00000078 VJTIM 2 Mu2.0017 In2.004 In1.011 0.12625579 -0.00028480 0.00023047 -0.00000007 VJTIM 2 Mu2.0018 In2.004 In1.011 0.17516235 0.00195559 -0.00180145 -0.00000352 VJTIM 2 Mu2.0019 In2.004 In1.011 0.17577986 0.00126971 -0.00119143 -0.00000151 VJTIM 2 Mu2.0020 In2.004 In1.011 0.22468642 0.00573982 -0.00638599 -0.00003665 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.77797468 0.00024938 0.00022004 0.00000005 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.74740248 0.00001093 0.00002816 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.71057251 -0.00065830 -0.00061903 0.00000041 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.70845181 0.00188040 0.00170907 0.00000321 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.68000031 -0.00002071 -0.00014173 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.64104965 -0.00804851 -0.00775349 0.00006240 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.34207992 0.00002942 0.00003307 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.34147400 -0.00003857 -0.00001919 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.31090181 0.00018158 0.00018523 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.29317336 0.00007952 0.00005609 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.29194994 0.00005868 0.00003894 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.27467775 -0.00020722 -0.00020943 0.00000004 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.27195114 -0.00037845 -0.00025289 0.00000010 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.26137774 0.00088676 0.00100898 0.00000089 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.22577119 -0.00006166 -0.00010137 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.22242707 -0.00076693 -0.00035336 0.00000027 VJTIM 2 Mu2.0017 In2.004 In1.012 0.09442076 -0.00010761 0.00006363 -0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.012 0.14332731 0.00062453 -0.00049076 -0.00000031 VJTIM 2 Mu2.0019 In2.004 In1.012 0.14394483 0.00047572 -0.00037387 -0.00000018 VJTIM 2 Mu2.0020 In2.004 In1.012 0.19285138 0.00091670 -0.00093775 -0.00000086 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.83748719 -0.00026770 -0.00020709 0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.80691500 -0.00025703 -0.00035006 0.00000009 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.77008502 0.00130920 0.00118431 0.00000155 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.76796433 0.00087881 0.00075735 0.00000067 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.73951283 0.00290863 0.00300763 0.00000875 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.70056216 -0.00172496 -0.00160507 0.00000277 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.40159243 0.00007858 -0.00000184 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.40098652 0.00004721 0.00004644 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.37041432 0.00037899 0.00041284 0.00000016 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.35268588 0.00036857 0.00043691 0.00000016 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.35146245 0.00012789 0.00015260 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.33419026 -0.00069969 -0.00072955 0.00000051 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.33146366 0.00015761 0.00029729 0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.32089026 0.00050345 -0.00012865 -0.00000006 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.28528371 0.00187797 0.00215931 0.00000406 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.28193959 -0.00132337 -0.00153618 0.00000203 VJTIM 2 Mu2.0017 In2.004 In1.013 0.03490824 -0.00011250 0.00001511 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 0.08381480 0.00057690 -0.00027405 -0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.013 0.08443231 -0.00495150 0.00241336 -0.00001195 VJTIM 2 Mu2.0020 In2.004 In1.013 0.13333887 0.00094370 -0.00063122 -0.00000060 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.86749032 -0.00003695 -0.00000818 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.83691813 0.00079828 0.00076110 0.00000061 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.80008815 0.00105563 0.00093590 0.00000099 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.79796746 0.00194165 0.00164621 0.00000320 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.76951596 -0.00161425 -0.00191999 0.00000310 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.73056529 -0.00597795 -0.00546362 0.00003266 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.43159556 -0.00003568 -0.00011234 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.43098965 0.00006799 0.00003479 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.40041745 0.00015155 0.00018061 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.38268901 0.00023995 0.00035329 0.00000008 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.38146558 0.00049761 0.00051078 0.00000025 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.36419339 -0.00014185 0.00010676 -0.00000002 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.36146679 -0.00045725 -0.00044138 0.00000020 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.35089339 0.00294540 0.00381926 0.00001125 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.31528684 0.00060573 0.00049452 0.00000030 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.31194272 0.00078989 0.00117719 0.00000093 VJTIM 2 Mu2.0017 In2.004 In1.014 0.00490511 -0.00061089 0.00001668 -0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.014 0.05381167 0.00099884 -0.00033565 -0.00000034 VJTIM 2 Mu2.0019 In2.004 In1.014 0.05442918 -0.00688648 0.00221462 -0.00001525 VJTIM 2 Mu2.0020 In2.004 In1.014 0.10333574 0.00344131 -0.00213185 -0.00000734 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.87828421 0.00075359 0.00055374 0.00000042 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.84771202 -0.00097016 -0.00084574 0.00000082 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.81088204 -0.00349590 -0.00289937 0.00001014 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.80876135 0.00054383 0.00050027 0.00000027 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.78030985 0.00308800 0.00300224 0.00000927 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.74135918 -0.00185827 -0.00171191 0.00000318 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.44238945 -0.00005050 0.00003452 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.44178354 -0.00019498 -0.00013633 0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.41121134 0.00052985 0.00051163 0.00000027 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.39348289 -0.00053221 -0.00062931 0.00000033 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.39225947 -0.00066419 -0.00078553 0.00000052 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.37498728 0.00055454 0.00033541 0.00000019 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.37226068 0.00046752 0.00054366 0.00000025 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.36168727 -0.00154393 -0.00211817 0.00000327 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.32608073 0.00113855 0.00151754 0.00000173 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.32273661 -0.00030407 -0.00037821 0.00000011 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.00588878 -0.00013060 -0.00000683 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.015 0.04301778 0.00101141 -0.00026490 -0.00000027 VJTIM 2 Mu2.0019 In2.004 In1.015 0.04363529 0.00469895 -0.00123289 -0.00000579 VJTIM 2 Mu2.0020 In2.004 In1.015 0.09254185 -0.00345338 0.00182496 -0.00000630 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.93052417 -0.00021235 -0.00016037 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.89995197 -0.00049851 -0.00049476 0.00000025 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.86312200 0.00069401 0.00057180 0.00000040 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.86100131 -0.00013752 -0.00010909 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.83254980 0.00265304 0.00256553 0.00000681 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.79359914 0.00120668 0.00105005 0.00000127 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.49462941 0.00008832 0.00004014 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.49402350 0.00000503 0.00001492 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.46345130 0.00034984 0.00030592 0.00000011 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.44572285 0.00010914 0.00008430 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.44449943 -0.00006249 -0.00008108 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.42722724 -0.00047414 -0.00049766 0.00000024 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.42450063 0.00024716 0.00030034 0.00000007 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.41392723 0.00064585 -0.00011380 -0.00000007 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.37832068 0.00091269 0.00139660 0.00000127 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.37497657 -0.00111616 -0.00149089 0.00000166 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.05812874 -0.00002569 -0.00000247 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.00922218 -0.00002015 -0.00000118 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.00860467 -0.00138306 -0.00006643 0.00000009 VJTIM 2 Mu2.0020 In2.004 In1.016 0.04030189 -0.00363798 0.00089112 -0.00000324 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.96803888 0.00053123 0.00036991 0.00000020 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.93746668 -0.00070330 -0.00055930 0.00000039 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.90063671 -0.00257753 -0.00201425 0.00000519 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.89851602 0.00040820 0.00034172 0.00000014 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.87006451 0.00244893 0.00212377 0.00000520 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.83111385 -0.00140347 -0.00119371 0.00000168 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.53214412 -0.00003164 0.00000936 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.53153821 -0.00016187 -0.00008790 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.50096601 0.00061039 0.00049959 0.00000030 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.48323756 -0.00012680 -0.00006779 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.48201414 -0.00030250 -0.00030580 0.00000009 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.46474195 0.00028722 0.00013477 0.00000004 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.46201535 0.00037250 0.00039655 0.00000015 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.45144194 -0.00001061 -0.00033144 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.41583539 0.00078690 0.00061351 0.00000048 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.41249128 -0.00039344 -0.00045387 0.00000018 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.09564345 0.00015873 0.00006251 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.04673689 0.00130717 0.00031572 0.00000041 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.04611938 0.00229881 0.00062073 0.00000143 VJTIM 2 Mu2.0020 In2.004 In1.017 0.00278718 0.00477605 -0.00007763 -0.00000037 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.12671196 0.00000109 0.00000094 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.09613976 -0.00010260 -0.00005226 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.05930979 -0.00003501 -0.00001848 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.05718910 0.00001479 0.00001499 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.02873759 -0.00063266 -0.00009319 0.00000006 VJTIM 2 Mu2.0006 In2.005 In1.007 0.01021307 0.00017657 -0.00001121 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.15095191 -0.00001959 -0.00000935 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.12037971 0.00005740 0.00006272 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.08354974 0.00015669 0.00006627 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.08142904 -0.00006845 -0.00002869 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.05297754 0.00111015 0.00066166 0.00000073 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.01402688 -0.00141858 -0.00012538 0.00000018 VJTIM 2 Mu2.0007 In2.005 In1.008 0.28494285 0.00004582 -0.00004560 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.28554877 0.00002755 -0.00003528 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.71187745 0.00002122 0.00001812 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.68130525 0.00011940 0.00012837 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.64447528 0.00022238 0.00018692 0.00000004 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.64235459 -0.00005081 -0.00003858 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.61390308 0.00341643 0.00313136 0.00001070 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.57495242 -0.00069639 -0.00069593 0.00000048 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.27598269 0.00001254 0.00001235 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.27537677 -0.00001403 -0.00001557 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.24480458 0.00009142 0.00011448 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.22707613 0.00005334 0.00001640 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.22585271 -0.00001929 0.00000923 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.20858052 -0.00011544 -0.00013144 0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.20585391 0.00007070 0.00008651 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.19528051 0.00029501 0.00024750 0.00000007 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.15967396 -0.00006543 -0.00004017 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.15632984 0.00000337 -0.00000216 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.009 0.16051799 -0.00002236 0.00001959 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.009 0.20942454 0.00031421 -0.00032445 -0.00000010 VJTIM 2 Mu2.0019 In2.005 In1.009 0.21004205 -0.00024837 0.00025575 -0.00000006 VJTIM 2 Mu2.0020 In2.005 In1.009 0.25894861 0.00013167 -0.00015209 -0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.74722395 -0.00000936 -0.00000603 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.71665176 0.00039703 0.00027274 0.00000011 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.67982178 -0.00008723 -0.00001156 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.67770109 0.00017403 0.00008006 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.64924959 0.00183799 0.00164681 0.00000303 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.61029892 0.00049050 0.00047446 0.00000023 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.31132919 -0.00001570 0.00001807 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.31072328 0.00002035 -0.00001425 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.28015108 -0.00002065 0.00000387 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.26242263 0.00003317 0.00000442 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.26119921 -0.00002570 0.00000216 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.24392702 0.00011890 0.00011109 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.24120042 -0.00006359 -0.00004900 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.23062701 0.00011518 0.00012614 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.19502046 -0.00005436 -0.00006306 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.19167635 0.00008620 0.00009348 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.010 0.12517148 0.00000156 -0.00000129 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.010 0.17407804 0.00008203 -0.00008009 -0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.010 0.17469555 -0.00005999 0.00006128 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 0.22360211 0.00000857 -0.00000945 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.77550620 -0.00026406 -0.00023659 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.74493401 -0.00021638 -0.00023260 0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.70810403 -0.00188145 -0.00173226 0.00000326 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.70598334 0.00054843 0.00050525 0.00000028 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.67753184 -0.00220410 -0.00291786 0.00000643 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.63858117 0.00787786 0.00760322 0.00005990 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.33961144 0.00003881 0.00003243 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.33900553 -0.00004061 -0.00006064 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.30843333 -0.00018731 -0.00026514 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.29070488 -0.00006840 -0.00006674 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.28948146 -0.00006045 -0.00002839 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.27220927 0.00040833 0.00032500 0.00000013 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.26948267 0.00015613 0.00015860 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.25890926 -0.00042596 -0.00061347 0.00000026 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.22330271 0.00049657 0.00011138 0.00000006 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.21995860 0.00026626 0.00030711 0.00000008 VJTIM 2 Mu2.0017 In2.005 In1.011 0.09688923 0.00008894 -0.00005469 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 0.14579579 -0.00068647 0.00054415 -0.00000037 VJTIM 2 Mu2.0019 In2.005 In1.011 0.14641330 -0.00040439 0.00032390 -0.00000013 VJTIM 2 Mu2.0020 In2.005 In1.011 0.19531986 -0.00101706 0.00103829 -0.00000106 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.80734124 0.00038035 0.00019417 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.77676904 -0.00002955 -0.00003269 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.73993907 -0.00097387 -0.00077087 0.00000075 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.73781837 -0.00108397 -0.00085167 0.00000092 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.70936687 -0.00035335 -0.00046202 0.00000016 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.67041620 -0.01366949 -0.01286881 0.00017591 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.37144647 -0.00005798 -0.00004917 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.37084056 -0.00004967 -0.00005334 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.34026837 -0.00006573 -0.00007567 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.32253992 -0.00001075 -0.00000853 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.32131649 -0.00001001 -0.00000144 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.30404431 -0.00052275 -0.00057374 0.00000030 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.30131770 -0.00058628 -0.00064569 0.00000038 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.29074430 -0.00013622 -0.00017132 0.00000002 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.25513775 0.00008591 -0.00000458 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.25179363 0.00017124 0.00006617 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.012 0.06505420 0.00002210 -0.00000988 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.012 0.11396076 -0.00017548 0.00011493 -0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.012 0.11457827 -0.00012652 0.00008355 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.012 0.16348482 -0.00016148 0.00014681 -0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.86685375 0.00016506 0.00015950 0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.83628156 -0.00018283 -0.00005949 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.79945158 0.00163678 0.00132239 0.00000216 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.79733089 -0.00018141 -0.00007537 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.76887939 0.00175022 0.00226768 0.00000397 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.72992872 -0.00256797 -0.00232570 0.00000597 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.43095899 -0.00002425 0.00005406 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.43035308 0.00009727 0.00007006 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.39978088 -0.00011162 -0.00002657 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.38205243 -0.00006567 -0.00009362 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.38082901 -0.00001854 -0.00002243 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.36355682 0.00028696 0.00063250 0.00000018 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.36083022 -0.00033443 -0.00040330 0.00000013 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.35025681 -0.00006793 0.00004435 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.31465026 -0.00022525 -0.00033030 0.00000007 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.31130615 0.00024032 0.00028536 0.00000007 VJTIM 2 Mu2.0017 In2.005 In1.013 0.00554168 0.00006555 -0.00000192 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.013 0.05444824 -0.00008172 0.00002522 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.013 0.05506575 0.00090501 -0.00029375 -0.00000027 VJTIM 2 Mu2.0020 In2.005 In1.013 0.10397231 -0.00017450 0.00009758 -0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.89685688 -0.00006439 0.00000272 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.86628469 -0.00002900 -0.00008729 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.82945471 0.00111661 0.00090540 0.00000101 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.82733402 -0.00099456 -0.00096096 0.00000096 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.79888252 -0.00342654 -0.00357641 0.00001225 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.75993185 -0.00925214 -0.00819571 0.00007583 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.46096212 0.00009035 0.00009595 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.46035621 0.00006478 0.00007449 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.42978401 -0.00007447 -0.00014581 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.41205556 -0.00003402 -0.00007299 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.41083214 -0.00011611 -0.00010694 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.39355995 -0.00007308 0.00039344 -0.00000003 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.39083335 -0.00003638 -0.00004975 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.38025994 -0.00050598 -0.00067982 0.00000034 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.34465339 0.00018278 -0.00020582 -0.00000004 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.34130928 -0.00014759 -0.00023491 0.00000003 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.02446145 0.00035947 0.00004845 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.014 0.02444511 -0.00039365 0.00006061 -0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.014 0.02506262 0.00117701 -0.00017710 -0.00000021 VJTIM 2 Mu2.0020 In2.005 In1.014 0.07396918 -0.00060925 0.00027653 -0.00000017 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.90765077 -0.00072461 -0.00053501 0.00000039 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.87707858 0.00005860 0.00005295 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.84024860 -0.00383763 -0.00326708 0.00001254 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.83812791 -0.00021417 -0.00020362 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.80967641 0.00257352 0.00271875 0.00000700 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.77072574 -0.00301475 -0.00265574 0.00000801 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.47175601 0.00001132 -0.00004898 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.47115010 -0.00007082 -0.00015430 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.44057790 -0.00006251 0.00001591 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.42284945 0.00012098 0.00015697 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.42162603 0.00013603 0.00014497 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.40435384 0.00019540 -0.00010498 -0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.40162724 -0.00020975 -0.00025689 0.00000005 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.39105383 0.00027735 0.00040195 0.00000011 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.35544728 -0.00046856 -0.00023266 0.00000011 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.35210317 0.00002330 0.00003482 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.03525534 0.00018151 0.00003656 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.015 0.01365122 -0.00017937 0.00001543 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 0.01426873 -0.00092919 0.00008077 -0.00000008 VJTIM 2 Mu2.0020 In2.005 In1.015 0.06317529 0.00063676 -0.00023504 -0.00000015 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.95989073 0.00018275 0.00013454 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.92931853 -0.00001486 0.00003628 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.89248856 0.00101104 0.00078652 0.00000080 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.89036787 0.00028143 0.00029785 0.00000008 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.86191636 0.00310317 0.00305157 0.00000947 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.82296570 0.00190187 0.00159863 0.00000304 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.52399597 -0.00005243 0.00001571 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.52339005 0.00005326 0.00003271 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.49281786 -0.00005183 0.00003620 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.47508941 -0.00000139 0.00001405 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.47386599 -0.00001191 0.00001130 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.45659380 0.00019741 0.00026434 0.00000005 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.45386719 -0.00014288 -0.00016797 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.44329379 -0.00002295 0.00011998 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.40768724 -0.00079732 -0.00045662 0.00000036 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.40434312 0.00030035 0.00039393 0.00000012 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.08749529 -0.00004560 -0.00002155 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.03858874 0.00014857 0.00003609 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.03797122 0.00020610 0.00004129 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.016 0.01093533 0.00065578 -0.00004352 -0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.99740544 -0.00048796 -0.00035183 0.00000017 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.96683324 0.00001493 0.00001084 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.93000327 -0.00311178 -0.00245426 0.00000764 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.92788258 -0.00014570 -0.00010938 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.89943107 0.00244353 0.00217687 0.00000532 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.86048041 -0.00221643 -0.00181666 0.00000403 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.56151068 -0.00000058 -0.00002382 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.56090477 -0.00006360 -0.00014087 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.53033257 -0.00011976 -0.00002165 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.51260412 0.00005683 -0.00001832 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.51138070 0.00006103 0.00005366 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.49410851 0.00002764 -0.00009843 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.49138190 -0.00022963 -0.00025674 0.00000006 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.48080850 0.00001277 0.00008016 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.44520195 0.00074848 0.00013643 0.00000010 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.44185783 0.00005828 0.00006753 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.12501000 0.00004430 0.00003033 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.07610345 -0.00025336 -0.00010250 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.07548594 -0.00046070 -0.00020043 0.00000009 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.02657938 -0.00087431 -0.00013451 0.00000012 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.22176558 -0.00000609 -0.00000409 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.19119338 -0.00035731 -0.00030821 0.00000011 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.15436341 -0.00016758 -0.00012522 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.15224272 0.00030839 0.00023215 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.12379121 0.00096348 0.00060268 0.00000058 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.08484055 -0.00011554 -0.00005774 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.007 0.21412918 -0.00009462 0.00007350 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.007 0.21473509 0.00005571 -0.00003714 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.007 0.24530729 -0.00041396 0.00040305 -0.00000017 VJTIM 2 Mu2.0010 In2.006 In1.007 0.26303574 0.00043996 -0.00045610 -0.00000020 VJTIM 2 Mu2.0011 In2.006 In1.007 0.26425916 -0.00032454 0.00033167 -0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.007 0.28153135 -0.00006193 0.00005510 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.007 0.28425796 -0.00007145 0.00009220 -0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.007 0.29483136 0.00066644 -0.00072547 -0.00000048 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.24600553 -0.00000651 -0.00000884 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.21543333 0.00048927 0.00078737 0.00000039 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.17860336 -0.00035584 -0.00031656 0.00000011 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.17648267 -0.00066285 -0.00061463 0.00000041 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.14803116 -0.00075289 -0.00126303 0.00000095 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.10908050 0.00092292 0.00058464 0.00000054 VJTIM 2 Mu2.0007 In2.006 In1.008 0.18988923 0.00012452 -0.00015271 -0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.008 0.19049514 0.00028566 -0.00023725 -0.00000007 VJTIM 2 Mu2.0009 In2.006 In1.008 0.22106734 0.00089963 -0.00211766 -0.00000191 VJTIM 2 Mu2.0010 In2.006 In1.008 0.23879579 -0.00028977 0.00025098 -0.00000007 VJTIM 2 Mu2.0011 In2.006 In1.008 0.24001921 -0.00037210 0.00033833 -0.00000013 VJTIM 2 Mu2.0012 In2.006 In1.008 0.25729140 -0.00008964 0.00003467 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.008 0.26001801 0.00057820 -0.00060221 -0.00000035 VJTIM 2 Mu2.0014 In2.006 In1.008 0.27059141 -0.00027561 0.00129560 -0.00000036 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.80693107 0.00008774 0.00006540 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.77635887 0.00130976 0.00108190 0.00000142 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.73952890 0.00043786 0.00037397 0.00000016 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.73740821 -0.00094722 -0.00081318 0.00000077 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.70895670 -0.00336602 -0.00294543 0.00000991 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.67000604 0.00047512 0.00044777 0.00000021 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.37103631 -0.00008444 -0.00007784 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.37043040 0.00003741 0.00004094 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.33985820 0.00017396 0.00017677 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.32212975 -0.00057837 -0.00071693 0.00000041 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.32090633 0.00038268 0.00045295 0.00000017 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.30363414 -0.00021417 -0.00020341 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.30090753 0.00040729 0.00039220 0.00000016 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.29033413 -0.00084735 -0.00092067 0.00000078 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.25472758 -0.00098250 -0.00113055 0.00000111 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.25138346 0.00081917 0.00094939 0.00000078 VJTIM 2 Mu2.0017 In2.006 In1.009 0.06546437 -0.00016870 0.00007492 -0.00000001 VJTIM 2 Mu2.0018 In2.006 In1.009 0.11437092 0.00145652 -0.00095395 -0.00000139 VJTIM 2 Mu2.0019 In2.006 In1.009 0.11498843 0.00004756 -0.00005028 0.00000000 VJTIM 2 Mu2.0020 In2.006 In1.009 0.16389499 -0.00055332 0.00050041 -0.00000028 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.84227757 0.00002400 0.00002002 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.81170538 0.00088758 0.00073678 0.00000065 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.77487540 0.00022240 0.00022298 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.77275471 -0.00012159 -0.00014797 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.74430321 -0.00185365 -0.00173269 0.00000321 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.70535254 -0.00030917 -0.00028110 0.00000009 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.40638281 0.00011579 0.00013951 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.40577690 -0.00011613 -0.00014209 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.37520470 -0.00016023 -0.00005617 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.35747625 -0.00038790 -0.00047819 0.00000019 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.35625283 0.00036186 0.00043965 0.00000016 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.33898064 0.00006884 0.00008938 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.33625404 -0.00006129 -0.00006060 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.32568063 -0.00033006 -0.00049887 0.00000016 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.29007408 -0.00059520 -0.00070355 0.00000042 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.28672997 0.00058437 0.00068116 0.00000040 VJTIM 2 Mu2.0017 In2.006 In1.010 0.03011786 0.00002404 -0.00000449 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.010 0.07902442 0.00042782 -0.00018998 -0.00000008 VJTIM 2 Mu2.0019 In2.006 In1.010 0.07964193 -0.00022703 0.00010459 -0.00000002 VJTIM 2 Mu2.0020 In2.006 In1.010 0.12854849 -0.00001586 0.00001125 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.87055982 -0.00048250 -0.00035644 0.00000017 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.83998763 -0.00103514 -0.00109157 0.00000113 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.80315765 0.00199388 0.00168172 0.00000335 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.80103696 0.00305735 0.00265075 0.00000810 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.77258546 0.00127908 0.00185499 0.00000237 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.73363479 -0.00527124 -0.00478982 0.00002525 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.43466506 0.00011981 0.00007321 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.43405915 -0.00004540 -0.00017779 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.40348695 -0.00269900 -0.00365176 0.00000986 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.38575851 0.00053666 0.00055475 0.00000030 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.38453508 0.00057032 0.00072765 0.00000041 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.36726289 -0.00046522 -0.00045813 0.00000021 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.36453629 -0.00073022 -0.00044226 0.00000032 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.35396289 0.00131707 0.00191449 0.00000252 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.31835634 0.00015126 0.00038416 0.00000006 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.31501222 0.00082120 0.00072706 0.00000060 VJTIM 2 Mu2.0017 In2.006 In1.011 0.00183561 -0.00108018 0.00001190 -0.00000001 VJTIM 2 Mu2.0018 In2.006 In1.011 0.05074217 -0.00796071 0.00236310 -0.00001881 VJTIM 2 Mu2.0019 In2.006 In1.011 0.05135968 0.00060552 -0.00020160 -0.00000012 VJTIM 2 Mu2.0020 In2.006 In1.011 0.10026624 0.00430100 -0.00249889 -0.00001075 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.90239486 -0.00031531 -0.00029628 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.87182266 -0.00005809 -0.00009168 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.83499269 0.00068417 0.00061911 0.00000042 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.83287199 -0.00327694 -0.00271140 0.00000889 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.80442049 -0.00001046 0.00007472 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.76546982 0.00828342 0.00730037 0.00006047 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.46650010 -0.00013227 -0.00015305 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.46589418 -0.00010300 -0.00016462 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.43532199 -0.00054017 -0.00069747 0.00000038 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.41759354 0.00010279 0.00009794 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.41637011 0.00012433 0.00017864 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.39909793 0.00015533 0.00017861 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.39637132 -0.00001942 -0.00070431 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.38579792 0.00038512 0.00048766 0.00000019 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.35019137 0.00004671 0.00010044 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.34684725 -0.00027702 0.00016453 -0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.02999942 -0.00032956 -0.00005707 0.00000002 VJTIM 2 Mu2.0018 In2.006 In1.012 0.01890713 -0.00130706 0.00014725 -0.00000019 VJTIM 2 Mu2.0019 In2.006 In1.012 0.01952465 0.00023210 -0.00002874 -0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.012 0.06843120 0.00071771 -0.00029464 -0.00000021 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.96190737 0.00022316 0.00019114 0.00000004 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.93133518 0.00102716 0.00091566 0.00000094 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.89450520 -0.00249163 -0.00195700 0.00000488 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.89238451 -0.00060843 -0.00052611 0.00000032 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.86393301 -0.00096338 -0.00122439 0.00000118 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.82498234 0.00187918 0.00159311 0.00000299 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.52601261 0.00032261 0.00045235 0.00000015 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.52540670 -0.00026629 -0.00023206 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.49483450 -0.00033806 0.00038691 -0.00000013 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.47710605 -0.00012749 -0.00011755 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.47588263 0.00025366 0.00026845 0.00000007 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.45861044 0.00101773 0.00094561 0.00000096 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.45588384 -0.00055510 -0.00077797 0.00000043 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.44531043 0.00014240 -0.00032548 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.40970389 0.00028499 0.00043427 0.00000012 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.40635977 -0.00018292 -0.00014838 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.08951194 0.00333723 0.00163711 0.00000546 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.04060538 -0.00075192 -0.00019840 0.00000015 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.03998787 -0.00281321 -0.00067878 0.00000191 VJTIM 2 Mu2.0020 In2.006 In1.013 0.00891869 0.00063937 -0.00003565 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.99191050 -0.00036540 -0.00021843 0.00000008 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.96133831 -0.00129287 -0.00112010 0.00000145 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.92450833 -0.00158848 -0.00125712 0.00000200 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.92238764 -0.00443558 -0.00340553 0.00001511 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.89393614 0.00251264 0.00244160 0.00000613 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.85498547 0.00648209 0.00537865 0.00003486 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.55601574 -0.00031422 -0.00024034 0.00000008 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.55540983 -0.00007077 -0.00000683 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.52483763 -0.00185200 -0.00244035 0.00000452 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.50710918 0.00063093 0.00061578 0.00000039 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.50588576 0.00046081 0.00048619 0.00000022 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.48861357 0.00010712 -0.00026751 -0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.48588697 0.00107504 0.00061485 0.00000066 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.47531356 0.00142703 0.00189652 0.00000271 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.43970702 0.00029670 0.00064335 0.00000019 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.43636290 0.00059031 0.00106669 0.00000063 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.11951507 0.00686974 0.00418715 0.00002876 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.07060851 -0.00517518 -0.00208929 0.00001081 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.06999100 -0.00468129 -0.00184788 0.00000865 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.02108444 0.00253546 0.00032353 0.00000082 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.00270439 -0.00088475 -0.00066040 0.00000058 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.97213220 0.00058680 0.00061594 0.00000036 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.93530222 0.00325661 0.00248365 0.00000809 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.93318153 -0.00129965 -0.00103486 0.00000134 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.90473003 -0.00194863 -0.00194389 0.00000379 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.86577936 0.00203715 0.00169889 0.00000346 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.56680963 -0.00032720 -0.00039417 0.00000013 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.56620372 -0.00041228 -0.00055036 0.00000023 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.53563152 0.00224841 0.00273942 0.00000616 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.51790307 0.00007077 0.00013017 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.51667965 -0.00015624 -0.00011067 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.49940746 -0.00043829 -0.00023314 0.00000010 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.49668086 -0.00002597 -0.00022899 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.48610745 -0.00107471 -0.00145241 0.00000156 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.45050090 0.00012347 0.00003538 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.44715679 -0.00000749 0.00009512 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.13030896 -0.00274650 -0.00183538 0.00000504 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.08140240 0.00352303 0.00152429 0.00000537 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.08078489 0.00249821 0.00115283 0.00000288 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.03187833 -0.00219076 -0.00039672 0.00000087 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.05494435 0.00034576 0.00024158 0.00000008 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.02437215 0.00132562 0.00105433 0.00000140 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.98754218 -0.00110029 -0.00080066 0.00000088 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.98542149 0.00103294 0.00073459 0.00000076 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.95696998 -0.00209860 -0.00193292 0.00000406 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.91801932 -0.00130580 -0.00103160 0.00000135 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.61904959 0.00044301 0.00041619 0.00000018 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.61844368 -0.00014252 -0.00008898 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.58787148 -0.00096910 -0.00026668 0.00000026 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.57014303 -0.00033314 -0.00026775 0.00000009 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.56891961 0.00026108 0.00030375 0.00000008 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.55164742 0.00072812 0.00069737 0.00000051 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.54892081 -0.00067094 -0.00058150 0.00000039 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.53834741 0.00034363 -0.00020445 -0.00000007 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.50274086 -0.00042098 -0.00076487 0.00000032 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.49939674 0.00015083 0.00012596 0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.18254891 -0.00000016 0.00006070 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.13364236 0.00404148 0.00270707 0.00001094 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.13302485 -0.00061679 -0.00044499 0.00000027 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.08411829 -0.00249003 -0.00115753 0.00000288 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.09245906 -0.00069247 -0.00048256 0.00000033 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.06188686 0.00068487 0.00055019 0.00000038 VJTIM 2 Mu2.0003 In2.006 In1.017 -1.02505689 0.00249035 0.00179509 0.00000447 VJTIM 2 Mu2.0004 In2.006 In1.017 -1.02293620 -0.00071929 -0.00054268 0.00000039 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.99448469 -0.00186230 -0.00155507 0.00000290 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.95553403 0.00152132 0.00118082 0.00000180 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.65656430 -0.00012267 -0.00013045 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.65595839 -0.00055475 -0.00059216 0.00000033 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.62538619 0.00065258 0.00087704 0.00000057 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.60765774 -0.00033384 -0.00050906 0.00000017 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60643432 -0.00001212 0.00006944 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.58916213 -0.00022989 -0.00009365 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.58643552 -0.00042339 -0.00051793 0.00000022 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.57586212 -0.00010761 -0.00035962 0.00000004 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.54025557 0.00025965 0.00065826 0.00000017 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.53691146 0.00000435 0.00010031 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.22006363 -0.00132449 -0.00122701 0.00000163 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.17115707 -0.00390641 -0.00316473 0.00001236 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.17053956 0.00119880 0.00099067 0.00000119 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.12163300 0.00328365 0.00208179 0.00000684 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.23563350 0.00001456 0.00001353 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.20506131 0.00024732 0.00020888 0.00000005 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.16823133 0.00002599 0.00000900 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.16611064 -0.00008312 -0.00005026 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.13765914 0.00088157 0.00060404 0.00000053 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.09870847 -0.00009976 -0.00005778 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.007 0.20026126 -0.00003352 0.00001171 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.20086717 0.00004950 -0.00002681 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.23143937 -0.00002766 -0.00000574 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.24916782 -0.00025720 0.00026571 -0.00000007 VJTIM 2 Mu2.0011 In2.007 In1.007 0.25039124 0.00017439 -0.00018409 -0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.007 0.26766343 -0.00047325 0.00046207 -0.00000022 VJTIM 2 Mu2.0013 In2.007 In1.007 0.27039003 0.00050370 -0.00049193 -0.00000025 VJTIM 2 Mu2.0014 In2.007 In1.007 0.28096344 0.00032581 -0.00035971 -0.00000012 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.25987345 -0.00008660 -0.00009812 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.22930125 -0.00038699 -0.00066103 0.00000026 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.19247128 -0.00018016 -0.00020185 0.00000004 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.19035059 0.00053896 0.00042351 0.00000023 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.16189908 -0.00057228 -0.00112794 0.00000065 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.12294842 0.00079821 0.00056469 0.00000045 VJTIM 2 Mu2.0007 In2.007 In1.008 0.17602131 -0.00020392 0.00017847 -0.00000004 VJTIM 2 Mu2.0008 In2.007 In1.008 0.17662722 -0.00003036 0.00005122 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.008 0.20719942 -0.00010440 0.00004611 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.22492787 0.00028690 -0.00024774 -0.00000007 VJTIM 2 Mu2.0011 In2.007 In1.008 0.22615129 0.00019635 -0.00018912 -0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.008 0.24342348 -0.00038643 0.00029710 -0.00000011 VJTIM 2 Mu2.0013 In2.007 In1.008 0.24615009 0.00001658 -0.00001623 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.008 0.25672349 0.00046946 -0.00069329 -0.00000033 VJTIM 2 Mu2.0015 In2.007 In1.008 0.29233004 0.00008155 -0.00010030 -0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.008 0.29567415 -0.00063701 0.00065019 -0.00000041 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.82079899 -0.00009417 -0.00007092 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.79022679 -0.00102811 -0.00080357 0.00000083 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.75339682 -0.00011216 -0.00009098 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.75127613 0.00024347 0.00020818 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.72282462 -0.00301649 -0.00262861 0.00000793 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.68387396 0.00040979 0.00038600 0.00000016 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.38490423 -0.00012355 -0.00008394 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.38429832 0.00017670 0.00014154 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.35372612 -0.00000779 -0.00008014 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.33599767 0.00038718 0.00045491 0.00000018 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.33477425 -0.00029518 -0.00033132 0.00000010 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.31750206 0.00052523 0.00060401 0.00000032 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.31477545 -0.00063608 -0.00071596 0.00000046 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.30420205 -0.00031449 -0.00045799 0.00000014 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.26859550 -0.00134983 -0.00156303 0.00000211 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.26525139 0.00118798 0.00135900 0.00000161 VJTIM 2 Mu2.0017 In2.007 In1.009 0.05159644 0.00003581 -0.00001231 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.009 0.10050300 -0.00145445 0.00085663 -0.00000125 VJTIM 2 Mu2.0019 In2.007 In1.009 0.10112051 0.00115055 -0.00066162 -0.00000076 VJTIM 2 Mu2.0020 In2.007 In1.009 0.15002707 0.00028366 -0.00022028 -0.00000006 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.85614549 -0.00001989 -0.00001570 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.82557330 -0.00047200 -0.00041112 0.00000019 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.78874332 0.00009981 0.00011023 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.78662263 -0.00022909 -0.00023257 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.75817113 -0.00179406 -0.00167545 0.00000301 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.71922046 -0.00027894 -0.00025146 0.00000007 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.42025073 -0.00010306 -0.00013278 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.41964482 0.00010586 0.00013038 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.38907262 0.00013057 0.00009634 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.37134418 0.00025703 0.00029817 0.00000008 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.37012075 -0.00023783 -0.00027770 0.00000007 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.35284856 0.00035942 0.00039637 0.00000014 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.35012196 -0.00037354 -0.00041472 0.00000015 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.33954856 -0.00030556 -0.00037091 0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.30394201 -0.00086793 -0.00102976 0.00000089 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.30059789 0.00084472 0.00101221 0.00000086 VJTIM 2 Mu2.0017 In2.007 In1.010 0.01624994 0.00000627 -0.00000034 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.010 0.06515650 -0.00087367 0.00033865 -0.00000030 VJTIM 2 Mu2.0019 In2.007 In1.010 0.06577401 0.00087165 -0.00033905 -0.00000030 VJTIM 2 Mu2.0020 In2.007 In1.010 0.11468057 0.00007015 -0.00004132 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.88442775 0.00073662 0.00055971 0.00000041 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.85385555 0.00093449 0.00093420 0.00000087 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.81702558 0.00156789 0.00133771 0.00000210 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.81490488 -0.00275369 -0.00221744 0.00000611 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.78645338 0.00067601 0.00124013 0.00000084 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.74750271 -0.00450087 -0.00408434 0.00001838 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.44853298 -0.00019208 -0.00015318 0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.44792707 0.00004328 0.00008982 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.41735488 -0.00044420 -0.00041697 0.00000019 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.39962643 -0.00023145 -0.00029292 0.00000007 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.39840300 -0.00048387 -0.00053832 0.00000026 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.38113081 0.00004384 0.00004850 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.37840421 0.00058211 0.00054041 0.00000031 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.36783081 -0.00086680 -0.00102774 0.00000089 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.33222426 0.00000829 0.00014410 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.32888014 0.00120701 0.00144875 0.00000175 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.01203231 -0.00044574 -0.00003366 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.011 0.03687425 0.00098973 -0.00022211 -0.00000022 VJTIM 2 Mu2.0019 In2.007 In1.011 0.03749176 0.00155873 -0.00035519 -0.00000055 VJTIM 2 Mu2.0020 In2.007 In1.011 0.08639832 -0.00140343 0.00065256 -0.00000092 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.91626278 0.00068205 0.00048187 0.00000033 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.88569058 0.00008771 0.00006999 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.84886061 0.00076999 0.00071394 0.00000055 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.84673992 0.00315416 0.00268931 0.00000848 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.81828841 0.00008462 0.00019546 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.77933775 0.00726125 0.00634424 0.00004607 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.48036802 0.00002151 0.00008887 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.47976211 -0.00001456 0.00004687 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.44918991 -0.00008820 -0.00006457 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.43146146 -0.00003932 -0.00004056 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.43023804 -0.00013893 -0.00015420 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.41296585 0.00010413 0.00013039 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.41023924 -0.00006313 0.00000651 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.39966584 -0.00018051 -0.00019134 0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.36405929 0.00003095 0.00006441 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.36071517 0.00037864 0.00033546 0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.04386734 -0.00036218 -0.00008795 0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.012 0.00503921 0.00024957 -0.00000782 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.012 0.00565672 0.00040570 -0.00001432 -0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.012 0.05456328 -0.00025652 0.00007878 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.97577529 -0.00059171 -0.00043182 0.00000026 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.94520310 -0.00078608 -0.00068982 0.00000054 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.90837313 -0.00111565 -0.00095840 0.00000107 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.90625243 0.00017418 0.00017204 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.87780093 -0.00115230 -0.00125615 0.00000145 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.83885026 0.00162055 0.00136821 0.00000222 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.53988053 -0.00052130 -0.00056447 0.00000029 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.53927462 0.00011480 0.00006573 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.50870243 0.00016796 0.00020658 0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.49097398 0.00025761 0.00028984 0.00000007 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.48975055 0.00006317 0.00007184 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.47247836 -0.00035474 -0.00053321 0.00000019 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.46975176 0.00058632 0.00066761 0.00000039 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.45917836 0.00006226 0.00019011 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.42357181 0.00012208 0.00024930 0.00000003 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.42022769 -0.00023740 -0.00029084 0.00000007 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.10337986 0.00044466 0.00022269 0.00000010 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.05447330 -0.00026327 -0.00007128 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.05385579 0.00019087 0.00004017 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.00494923 -0.00013987 -0.00000394 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.00577842 -0.00020647 -0.00014892 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.97520623 0.00138906 0.00109761 0.00000152 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.93837625 -0.00103620 -0.00082808 0.00000086 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.93625556 0.00360998 0.00269551 0.00000973 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.90780406 0.00209531 0.00208219 0.00000436 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.86885339 0.00544041 0.00451853 0.00002458 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.56988366 -0.00004127 -0.00011932 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.56927775 -0.00030021 -0.00030613 0.00000009 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.53870556 -0.00078112 -0.00076673 0.00000060 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.52097711 -0.00022284 -0.00018445 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.51975368 0.00002322 0.00004081 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.50248149 -0.00025695 -0.00064870 0.00000017 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.49975489 -0.00135702 -0.00143149 0.00000194 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.48918149 -0.00045008 -0.00048306 0.00000022 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.45357494 0.00024652 0.00053313 0.00000013 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.45023082 0.00045941 0.00058179 0.00000027 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.13338299 -0.00056970 -0.00040426 0.00000023 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.08447643 0.00069300 0.00035757 0.00000025 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.08385892 0.00155633 0.00067472 0.00000105 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.03495236 -0.00081717 -0.00015734 0.00000013 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.01657231 0.00132869 0.00095233 0.00000127 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.98600012 -0.00107327 -0.00085378 0.00000092 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.94917014 0.00439846 0.00322108 0.00001417 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.94704945 0.00202641 0.00144628 0.00000293 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.91859795 -0.00191947 -0.00182459 0.00000350 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.87964728 0.00149387 0.00128371 0.00000192 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.58067755 0.00052261 0.00055317 0.00000029 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.58007164 0.00071192 0.00069995 0.00000050 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.54949944 0.00040291 0.00039033 0.00000016 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.53177100 -0.00037088 -0.00044239 0.00000016 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.53054757 -0.00050966 -0.00057606 0.00000029 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.51327538 -0.00204924 -0.00198974 0.00000408 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.51054878 -0.00143827 -0.00154134 0.00000222 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.49997538 0.00034983 0.00038177 0.00000013 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.46436883 0.00018977 0.00013549 0.00000003 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.46102471 0.00003162 0.00005491 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.14417688 -0.00213476 -0.00145790 0.00000311 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.09527032 0.00078532 0.00043975 0.00000035 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.09465281 0.00033231 0.00024893 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.04574625 0.00044642 0.00008520 0.00000004 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.06881227 -0.00040043 -0.00028105 0.00000011 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.03824007 -0.00104951 -0.00081735 0.00000086 VJTIM 2 Mu2.0003 In2.007 In1.016 -1.00141010 -0.00064061 -0.00049775 0.00000032 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.99928941 -0.00126306 -0.00089144 0.00000113 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.97083790 -0.00201428 -0.00180281 0.00000363 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.93188724 -0.00108732 -0.00086211 0.00000094 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.63291751 -0.00037279 -0.00033922 0.00000013 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.63231160 0.00014274 0.00011433 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.60173940 0.00027181 0.00025868 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.58401095 0.00017148 0.00014661 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.58278753 -0.00014672 -0.00016990 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.56551534 0.00042948 0.00032632 0.00000014 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.56278873 0.00059236 0.00064767 0.00000038 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.55221533 -0.00041277 -0.00035606 0.00000015 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.51660878 -0.00069173 -0.00102562 0.00000071 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.51326467 0.00035850 0.00046486 0.00000017 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.19641684 0.00047141 0.00039945 0.00000019 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.14751028 -0.00085791 -0.00065609 0.00000056 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.14689277 0.00041887 0.00036319 0.00000015 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.09798621 0.00077054 0.00035748 0.00000028 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.10632698 0.00100771 0.00069276 0.00000070 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.07575479 -0.00083809 -0.00060750 0.00000051 VJTIM 2 Mu2.0003 In2.007 In1.017 -1.03892481 0.00308135 0.00215116 0.00000663 VJTIM 2 Mu2.0004 In2.007 In1.017 -1.03680412 0.00108376 0.00074696 0.00000081 VJTIM 2 Mu2.0005 In2.007 In1.017 -1.00835262 -0.00180990 -0.00146092 0.00000264 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.96940195 0.00123246 0.00096627 0.00000119 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.67043222 0.00021124 0.00020718 0.00000004 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.66982631 0.00045996 0.00040824 0.00000019 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.63925411 0.00040810 0.00029285 0.00000012 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.62152566 0.00032766 0.00037442 0.00000012 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.62030224 -0.00032902 -0.00034349 0.00000011 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.60303005 -0.00118193 -0.00103027 0.00000122 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.60030345 -0.00094679 -0.00083158 0.00000079 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.58973004 0.00001550 0.00005296 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.55412349 0.00020865 0.00050439 0.00000011 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.55077938 0.00009909 0.00012460 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.23393155 -0.00103933 -0.00094070 0.00000098 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.18502499 -0.00001048 -0.00002980 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.18440748 0.00024491 0.00026987 0.00000007 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.13550092 -0.00093199 -0.00054341 0.00000051 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.29258016 -0.00008224 -0.00008472 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.26200796 0.00000963 0.00001231 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.22517799 0.00028246 0.00024501 0.00000007 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.22305730 0.00031687 0.00027030 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.19460579 -0.00005941 -0.00005066 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.15565513 0.00001256 0.00001519 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.007 0.14331460 -0.00004533 0.00001515 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.14392051 -0.00003336 0.00000503 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.17449271 0.00001209 -0.00000888 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.19222116 0.00070749 -0.00060719 -0.00000043 VJTIM 2 Mu2.0011 In2.008 In1.007 0.19344458 0.00061183 -0.00052867 -0.00000032 VJTIM 2 Mu2.0012 In2.008 In1.007 0.21071677 -0.00048506 0.00042713 -0.00000021 VJTIM 2 Mu2.0013 In2.008 In1.007 0.21344338 -0.00059925 0.00052967 -0.00000032 VJTIM 2 Mu2.0014 In2.008 In1.007 0.22401678 -0.00007580 0.00007410 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.007 0.25962333 0.00003628 -0.00003407 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.007 0.26296745 0.00010085 -0.00009983 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.31682011 -0.00001796 -0.00001986 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.28624791 0.00007663 0.00003188 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.24941794 0.00024335 0.00023542 0.00000006 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.24729725 -0.00012892 -0.00008402 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.21884574 0.00000846 0.00004899 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.17989508 -0.00003859 -0.00003651 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 0.11907465 0.00008982 -0.00007918 -0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.008 0.11968057 -0.00004828 -0.00001161 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.15025276 -0.00003404 0.00002625 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.16798121 -0.00032073 0.00021660 -0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.008 0.16920463 0.00051297 -0.00035856 -0.00000018 VJTIM 2 Mu2.0012 In2.008 In1.008 0.18647682 -0.00042291 0.00037501 -0.00000016 VJTIM 2 Mu2.0013 In2.008 In1.008 0.18920343 0.00027333 -0.00015932 -0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.008 0.19977683 0.00001350 -0.00008633 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.23538338 0.00009493 -0.00009382 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.008 0.23872750 -0.00006138 0.00002641 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.87774565 0.00022999 0.00016454 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.84717345 0.00001391 0.00000412 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.81034348 -0.00074943 -0.00058660 0.00000044 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.80822279 -0.00081174 -0.00063162 0.00000051 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.77977128 0.00018982 0.00016084 0.00000003 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.74082062 0.00010406 0.00006735 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.44185089 -0.00026918 -0.00027200 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.44124498 -0.00031561 -0.00033356 0.00000011 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.41067278 -0.00008741 -0.00009081 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.39294433 -0.00106076 -0.00127093 0.00000135 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39172091 -0.00083564 -0.00098327 0.00000082 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.37444872 0.00107024 0.00116739 0.00000125 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.37172211 0.00125836 0.00137181 0.00000173 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.36114871 0.00012367 0.00014363 0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.32554216 -0.00005110 -0.00006677 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.32219804 -0.00014052 -0.00017705 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.00535021 0.00027505 0.00000853 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.009 0.04355634 0.00189164 -0.00048096 -0.00000091 VJTIM 2 Mu2.0019 In2.008 In1.009 0.04417385 0.00142525 -0.00036152 -0.00000052 VJTIM 2 Mu2.0020 In2.008 In1.009 0.09308041 -0.00039623 0.00020935 -0.00000008 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.91309215 0.00017844 0.00012178 0.00000002 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.88251996 -0.00004220 -0.00003519 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.84568998 -0.00009279 -0.00008143 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.84356929 -0.00008838 -0.00007605 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.81511779 0.00009200 0.00008120 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.77616712 -0.00006110 -0.00006548 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.47719739 0.00011040 0.00007791 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.47659148 0.00010370 0.00007879 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.44601928 -0.00000223 -0.00000054 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.42829083 -0.00070806 -0.00084049 0.00000060 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.42706741 -0.00070826 -0.00084875 0.00000060 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.40979522 0.00024260 0.00023812 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.40706862 0.00028240 0.00028095 0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.39649521 0.00006561 0.00008971 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.36088866 -0.00001831 -0.00002025 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.35754455 -0.00006792 -0.00007911 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.04069672 -0.00074050 -0.00015696 0.00000012 VJTIM 2 Mu2.0018 In2.008 In1.010 0.00820984 0.00142827 -0.00006804 -0.00000010 VJTIM 2 Mu2.0019 In2.008 In1.010 0.00882735 0.00137294 -0.00007041 -0.00000010 VJTIM 2 Mu2.0020 In2.008 In1.010 0.05773391 -0.00037432 0.00012430 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.94137440 0.00011606 0.00006880 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.91080221 -0.00047203 -0.00027951 0.00000013 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.87397223 -0.00053237 -0.00038809 0.00000021 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.87185154 0.00056025 0.00038951 0.00000022 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.84340004 -0.00000318 -0.00004584 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.80444937 0.00023476 0.00020693 0.00000005 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.50547964 -0.00017291 -0.00019122 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.50487373 0.00001901 0.00004055 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.47430153 0.00081932 0.00078274 0.00000064 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.45657308 0.00061430 0.00069936 0.00000043 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.45534966 -0.00109826 -0.00124918 0.00000137 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.43807747 0.00071851 0.00074781 0.00000054 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.43535087 -0.00098624 -0.00101010 0.00000100 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.42477746 -0.00017504 -0.00021376 0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.38917092 -0.00012876 -0.00014806 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.38582680 0.00013735 0.00015606 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.06897897 -0.00015758 -0.00004231 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.02007241 -0.00084946 -0.00009668 0.00000008 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.01945490 0.00189256 0.00020842 0.00000039 VJTIM 2 Mu2.0020 In2.008 In1.011 0.02945166 -0.00055338 0.00009530 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.97320944 0.00004314 0.00002710 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.94263724 -0.00020585 -0.00012013 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.90580727 -0.00003781 -0.00004478 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.90368657 0.00028646 0.00022420 0.00000006 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.87523507 -0.00002301 -0.00002054 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.83628440 -0.00037991 -0.00031229 0.00000012 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.53731467 -0.00017405 -0.00011082 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.53670876 0.00020777 0.00015121 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.50613657 0.00033329 0.00027931 0.00000009 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.48840812 0.00012251 0.00011597 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.48718469 -0.00026730 -0.00028664 0.00000008 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.46991251 0.00004530 0.00005959 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.46718590 -0.00035136 -0.00035697 0.00000013 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.45661250 -0.00010447 -0.00008918 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.42100595 -0.00004522 -0.00005158 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.41766183 0.00014064 0.00009746 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.10081400 -0.00016542 -0.00008083 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.05190744 -0.00009187 -0.00002787 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.05128993 0.00041846 0.00012140 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.00238338 -0.00011676 -0.00000163 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.03272195 0.00033411 0.00017826 0.00000006 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.00214976 -0.00016027 -0.00011954 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.96531978 0.00176187 0.00121494 0.00000214 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.96319909 0.00115528 0.00080582 0.00000093 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.93474759 -0.00005658 -0.00002820 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.89579692 -0.00020748 -0.00010966 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.59682719 0.00019572 0.00027148 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.59622128 0.00046121 0.00054603 0.00000025 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.56564908 0.00013781 0.00013677 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.54792063 -0.00026930 -0.00029169 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.54669721 -0.00028981 -0.00037608 0.00000011 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.52942502 -0.00249244 -0.00255730 0.00000637 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.52669842 -0.00173237 -0.00180348 0.00000312 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.51612501 -0.00000056 0.00004016 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.48051846 0.00038349 0.00041064 0.00000016 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.47717435 0.00026978 0.00028925 0.00000008 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.16032652 -0.00216478 -0.00164830 0.00000357 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.11141996 0.00088164 0.00050229 0.00000044 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.11080245 0.00098102 0.00060750 0.00000060 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.06189589 -0.00023069 -0.00007892 0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.06272508 -0.00004377 -0.00002454 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.03215289 -0.00076193 -0.00047996 0.00000037 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.99532291 0.00066689 0.00044141 0.00000029 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.99320222 -0.00134586 -0.00088066 0.00000119 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.96475072 -0.00011404 -0.00012026 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.92580005 -0.00026185 -0.00022402 0.00000006 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.62683032 -0.00069941 -0.00070414 0.00000049 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.62622441 0.00046983 0.00042054 0.00000020 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.59565221 0.00125806 0.00113258 0.00000142 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.57792376 0.00057463 0.00062975 0.00000036 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.57670034 -0.00053081 -0.00057700 0.00000031 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.55942815 -0.00083688 -0.00081138 0.00000068 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.55670155 0.00217723 0.00219305 0.00000477 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.54612814 -0.00028585 -0.00029703 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.51052159 0.00008545 0.00007427 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.50717748 -0.00035719 -0.00041242 0.00000015 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.19032965 0.00035274 0.00031735 0.00000011 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.14142309 -0.00083453 -0.00061353 0.00000051 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.14080558 0.00105124 0.00077760 0.00000082 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.09189902 -0.00025559 -0.00013274 0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.07351897 0.00008250 0.00004788 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.04294678 -0.00027765 -0.00020589 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.015 -1.00611680 0.00094199 0.00060672 0.00000057 VJTIM 2 Mu2.0004 In2.008 In1.015 -1.00399611 -0.00026638 -0.00016329 0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.97554461 0.00001818 0.00002512 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.93659394 -0.00013009 -0.00008661 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.63762421 0.00001707 -0.00001028 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.63701830 0.00031815 0.00037862 0.00000012 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.60644610 0.00032828 0.00028401 0.00000009 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.58871765 0.00004059 0.00006744 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.58749423 -0.00008972 -0.00015728 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.57022204 -0.00157612 -0.00157327 0.00000248 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.56749544 0.00044596 0.00042825 0.00000019 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.55692203 0.00004612 0.00008188 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.52131548 0.00026001 0.00027176 0.00000007 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.51797137 -0.00007245 -0.00007573 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.20112354 -0.00056084 -0.00049700 0.00000028 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.15221698 -0.00006357 -0.00006098 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.15159947 -0.00002075 0.00001975 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.10269291 0.00022128 0.00011435 0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.12575893 0.00028074 0.00015287 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.09518673 0.00013696 0.00007511 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.016 -1.05835676 0.00061303 0.00040803 0.00000025 VJTIM 2 Mu2.0004 In2.008 In1.016 -1.05623607 0.00093085 0.00061003 0.00000057 VJTIM 2 Mu2.0005 In2.008 In1.016 -1.02778456 0.00004726 0.00004956 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.98883390 -0.00001432 0.00002137 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.68986417 0.00050439 0.00040923 0.00000021 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.68925825 0.00013449 0.00015035 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.65868606 -0.00028281 -0.00023912 0.00000007 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.64095761 -0.00063428 -0.00067741 0.00000043 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.63973419 -0.00052062 -0.00060260 0.00000031 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.62246200 -0.00088479 -0.00086475 0.00000077 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.61973539 -0.00145303 -0.00142157 0.00000207 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.60916199 0.00004977 0.00009315 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.57355544 0.00017547 0.00019710 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.57021132 0.00024602 0.00026163 0.00000006 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.25336349 -0.00171043 -0.00161979 0.00000277 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.20445694 0.00118067 0.00110573 0.00000131 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.20383943 0.00110908 0.00106832 0.00000118 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.15493287 -0.00018836 -0.00015571 0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.16327364 0.00014344 0.00008100 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.13270144 -0.00018147 -0.00013071 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.017 -1.09587147 0.00049658 0.00030648 0.00000015 VJTIM 2 Mu2.0004 In2.008 In1.017 -1.09375078 0.00009672 0.00006929 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.017 -1.06529927 0.00005336 0.00003897 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.017 -1.02634861 -0.00010287 -0.00006151 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.72737888 -0.00001889 0.00002192 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.72677297 0.00039501 0.00029841 0.00000012 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.69620077 0.00016871 0.00015469 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.67847232 -0.00035920 -0.00036435 0.00000013 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.67724890 -0.00014454 -0.00018871 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.65997671 -0.00090597 -0.00085091 0.00000077 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.65725010 -0.00010947 -0.00010872 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.64667670 -0.00004095 -0.00001099 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.61107015 0.00017244 0.00014817 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.60772603 0.00001758 0.00001389 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.29087821 -0.00078288 -0.00077323 0.00000061 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.24197165 0.00082241 0.00082231 0.00000068 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.24135414 0.00022252 0.00026623 0.00000006 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.19244758 -0.00049271 -0.00042884 0.00000021 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.30893997 -0.00000583 -0.00000566 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.27836778 -0.00021173 -0.00021275 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.24153781 -0.00006567 -0.00005605 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.23941711 0.00009528 0.00008767 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.21096561 -0.00031208 -0.00028690 0.00000009 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.17201494 0.00003964 0.00003546 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.007 0.12695479 -0.00003974 0.00002437 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 0.12756070 0.00002889 -0.00001477 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.15813289 -0.00001222 0.00002737 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.17586134 0.00013431 -0.00010565 -0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.007 0.17708477 -0.00016647 0.00013244 -0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.007 0.19435696 0.00023582 -0.00019314 -0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.007 0.19708356 -0.00021982 0.00017993 -0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.007 0.20765696 -0.00037924 0.00037679 -0.00000014 VJTIM 2 Mu2.0015 In2.009 In1.007 0.24326351 -0.00024840 0.00025331 -0.00000006 VJTIM 2 Mu2.0016 In2.009 In1.007 0.24660763 0.00026735 -0.00026876 -0.00000007 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.33317992 0.00005643 0.00006873 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.30260773 0.00036307 0.00068958 0.00000025 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.26577775 0.00002675 0.00005034 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.26365706 -0.00044740 -0.00046257 0.00000021 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.23520556 0.00026050 0.00057038 0.00000015 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.19625489 -0.00031786 -0.00031637 0.00000010 VJTIM 2 Mu2.0007 In2.009 In1.008 0.10271484 0.00011988 -0.00007826 -0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.008 0.10332075 0.00008949 -0.00005768 -0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.008 0.13389295 0.00029870 -0.00045336 -0.00000014 VJTIM 2 Mu2.0010 In2.009 In1.008 0.15162140 -0.00011935 0.00007086 -0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.008 0.15284482 -0.00001662 -0.00001513 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.17011701 0.00019978 -0.00014554 -0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.008 0.17284361 0.00010310 -0.00006880 -0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18341702 0.00067102 -0.00149132 -0.00000100 VJTIM 2 Mu2.0015 In2.009 In1.008 0.21902356 -0.00004153 0.00004460 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.008 0.22236768 -0.00005978 -0.00000854 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.89410546 0.00006654 0.00004764 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.86353327 0.00097503 0.00072940 0.00000071 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.82670329 0.00019959 0.00015568 0.00000003 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.82458260 -0.00030619 -0.00024863 0.00000008 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.79613110 0.00117000 0.00096581 0.00000113 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.75718043 -0.00018235 -0.00016091 0.00000003 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.45821070 0.00006229 0.00004400 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.45760479 -0.00008250 -0.00005925 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.42703259 -0.00000900 0.00004116 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.40930415 -0.00024242 -0.00028691 0.00000007 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.40808072 0.00028648 0.00033140 0.00000009 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.39080853 -0.00049700 -0.00052063 0.00000026 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.38808193 0.00047931 0.00048288 0.00000023 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.37750853 0.00063673 0.00073882 0.00000047 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.34190198 0.00033891 0.00042231 0.00000014 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.33855786 -0.00026889 -0.00036683 0.00000010 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.02171003 -0.00002030 -0.00000321 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.009 0.02719653 0.00105765 -0.00016223 -0.00000017 VJTIM 2 Mu2.0019 In2.009 In1.009 0.02781404 -0.00087579 0.00013571 -0.00000012 VJTIM 2 Mu2.0020 In2.009 In1.009 0.07672060 0.00071663 -0.00033894 -0.00000024 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.92945197 0.00000814 0.00000685 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.89887977 0.00050684 0.00040753 0.00000021 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.86204980 0.00000306 -0.00000107 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.85992910 0.00012421 0.00010691 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.83147760 0.00071733 0.00062745 0.00000045 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.79252694 0.00012287 0.00010469 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.49355721 0.00009297 0.00010540 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.49295129 -0.00010376 -0.00010975 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.46237910 -0.00017060 -0.00011852 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.44465065 -0.00015338 -0.00017281 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.44342723 0.00021716 0.00025036 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.42615504 -0.00020447 -0.00020799 0.00000004 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.42342843 0.00019074 0.00020249 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.41285503 0.00016449 0.00036582 0.00000006 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.37724848 0.00022731 0.00028695 0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.37390436 -0.00025601 -0.00029089 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.05705653 0.00006096 0.00001798 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.00814998 0.00050254 0.00002273 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.00753246 -0.00056449 -0.00002388 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.010 0.04137409 0.00003602 -0.00000824 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.95773422 -0.00058840 -0.00042371 0.00000025 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.92716202 -0.00084994 -0.00082472 0.00000070 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.89033205 -0.00054100 -0.00044622 0.00000024 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.88821136 0.00243633 0.00191041 0.00000465 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.85975985 -0.00027672 -0.00046364 0.00000013 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.82080919 0.00193339 0.00165294 0.00000320 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.52183946 0.00016624 0.00010753 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.52123354 -0.00004470 -0.00010436 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.49066135 -0.00053751 -0.00084154 0.00000045 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.47293290 0.00012933 0.00010632 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.47170948 0.00017918 0.00010105 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.45443729 -0.00018098 -0.00017104 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.45171068 -0.00050059 -0.00033445 0.00000017 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.44113728 -0.00200837 -0.00272690 0.00000548 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.40553073 0.00001218 -0.00006547 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.40218661 -0.00048775 -0.00015345 0.00000007 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.08533878 -0.00018703 -0.00007229 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.03643223 -0.00284340 -0.00061630 0.00000175 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.03581471 -0.00133270 -0.00023839 0.00000032 VJTIM 2 Mu2.0020 In2.009 In1.011 0.01309184 -0.00522699 0.00039648 -0.00000207 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.98956925 -0.00049258 -0.00035287 0.00000017 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.95899705 -0.00006049 -0.00005858 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.92216708 -0.00034991 -0.00029700 0.00000010 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.92004639 -0.00305675 -0.00242019 0.00000740 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.89159489 -0.00010307 -0.00013497 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.85264422 -0.00311292 -0.00256209 0.00000798 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.55367449 -0.00004512 -0.00010919 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.55306858 -0.00002465 -0.00007591 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.52249638 -0.00010497 -0.00018312 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.50476793 0.00003707 0.00001786 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.50354451 0.00005593 -0.00001903 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.48627232 -0.00008018 -0.00009689 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.48354572 -0.00004107 -0.00023770 0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.47297231 -0.00046958 -0.00058044 0.00000027 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.43736576 -0.00003066 -0.00005080 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.43402165 0.00102684 0.00028748 0.00000030 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.11717382 0.00008920 0.00005347 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.06826726 -0.00052490 -0.00020949 0.00000011 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.06764975 -0.00027327 -0.00009767 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.01874319 -0.00088841 -0.00009681 0.00000009 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.04908177 0.00043004 0.00030899 0.00000013 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.01850957 0.00069793 0.00061204 0.00000043 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.98167960 0.00013031 0.00014153 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.97955891 -0.00044405 -0.00034713 0.00000015 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.95110740 0.00048657 0.00048860 0.00000024 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.91215674 -0.00068388 -0.00054888 0.00000038 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.61318701 0.00044511 0.00043319 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.61258109 -0.00014519 -0.00007919 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.58200890 -0.00019429 -0.00000334 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.56428045 -0.00005882 -0.00005733 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.56305703 0.00015655 0.00026899 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.54578484 0.00085850 0.00085454 0.00000073 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.54305823 -0.00055761 -0.00056166 0.00000031 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.53248483 0.00016253 0.00064509 0.00000010 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.49687828 0.00025379 0.00027808 0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.49353416 -0.00036673 -0.00057149 0.00000021 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.17668633 0.00058238 0.00047655 0.00000028 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.12777978 0.00007347 0.00007038 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.12716226 0.00202041 0.00126445 0.00000255 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.07825571 -0.00083006 -0.00039942 0.00000033 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.07908490 0.00007613 0.00005223 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.04851270 -0.00111908 -0.00089361 0.00000100 VJTIM 2 Mu2.0003 In2.009 In1.014 -1.01168273 0.00025136 0.00019478 0.00000005 VJTIM 2 Mu2.0004 In2.009 In1.014 -1.00956203 -0.00324586 -0.00234114 0.00000760 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.98111053 -0.00091619 -0.00085244 0.00000078 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.94215987 -0.00234424 -0.00184073 0.00000432 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.64319014 0.00016556 0.00022159 0.00000004 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.64258422 0.00015607 0.00013960 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.61201203 -0.00013970 -0.00036992 0.00000005 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.59428358 0.00020743 0.00014456 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.59306016 0.00004968 0.00016849 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.57578797 0.00035707 0.00046885 0.00000017 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.57306136 0.00108708 0.00084861 0.00000092 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.56248796 -0.00186076 -0.00223597 0.00000416 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.52688141 0.00008688 -0.00000819 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.52353729 -0.00058412 -0.00116509 0.00000068 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.20668946 0.00151313 0.00136110 0.00000206 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.15778291 -0.00192825 -0.00155177 0.00000299 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.15716539 0.00441451 0.00344187 0.00001519 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.10825884 -0.00308743 -0.00177997 0.00000550 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.08987879 -0.00110214 -0.00076461 0.00000084 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.05930659 0.00087309 0.00069750 0.00000061 VJTIM 2 Mu2.0003 In2.009 In1.015 -1.02247662 -0.00196806 -0.00136995 0.00000270 VJTIM 2 Mu2.0004 In2.009 In1.015 -1.02035592 -0.00145083 -0.00102025 0.00000148 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.99190442 0.00076107 0.00068518 0.00000052 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.95295375 -0.00067019 -0.00054189 0.00000036 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.65398403 -0.00043926 -0.00042587 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.65337811 -0.00050907 -0.00048379 0.00000025 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.62280592 0.00045349 0.00052457 0.00000024 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.60507747 0.00013782 0.00017836 0.00000002 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.60385404 -0.00027567 -0.00037690 0.00000010 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.58658186 0.00125355 0.00108971 0.00000137 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.58385525 0.00077173 0.00068330 0.00000053 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.57328185 0.00146610 0.00181679 0.00000266 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.53767530 0.00007107 0.00014544 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.53433118 -0.00030314 -0.00046867 0.00000014 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.21748335 0.00051375 0.00042223 0.00000022 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.16857680 0.00100412 0.00082961 0.00000083 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.16795928 -0.00261765 -0.00213644 0.00000559 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.11905273 0.00261726 0.00149898 0.00000392 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.14211874 0.00033507 0.00022904 0.00000008 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.11154655 0.00092523 0.00071723 0.00000066 VJTIM 2 Mu2.0003 In2.009 In1.016 -1.07471657 0.00018153 0.00014208 0.00000003 VJTIM 2 Mu2.0004 In2.009 In1.016 -1.07259588 0.00091736 0.00062729 0.00000058 VJTIM 2 Mu2.0005 In2.009 In1.016 -1.04414438 0.00087050 0.00072809 0.00000063 VJTIM 2 Mu2.0006 In2.009 In1.016 -1.00519371 0.00047167 0.00035362 0.00000017 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.70622398 0.00033487 0.00025877 0.00000009 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.70561807 -0.00014724 -0.00008432 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.67504587 -0.00056587 -0.00029193 0.00000017 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.65731743 -0.00008072 -0.00001596 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.65609400 0.00021210 0.00027610 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.63882181 0.00014791 0.00014395 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.63609521 -0.00055272 -0.00046705 0.00000026 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.62552181 -0.00065855 -0.00003343 0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.58991526 0.00026960 0.00040670 0.00000011 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.58657114 -0.00026651 -0.00019929 0.00000005 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.26972331 -0.00025631 -0.00021426 0.00000005 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.22081675 0.00112394 0.00110188 0.00000124 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.22019924 0.00005306 -0.00000352 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.17129268 0.00324778 0.00250065 0.00000812 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.17963345 -0.00086311 -0.00056964 0.00000049 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.14906126 0.00071792 0.00051547 0.00000037 VJTIM 2 Mu2.0003 In2.009 In1.017 -1.11223128 -0.00136899 -0.00091232 0.00000125 VJTIM 2 Mu2.0004 In2.009 In1.017 -1.11011059 -0.00084003 -0.00056760 0.00000048 VJTIM 2 Mu2.0005 In2.009 In1.017 -1.08165909 0.00073289 0.00056096 0.00000041 VJTIM 2 Mu2.0006 In2.009 In1.017 -1.04270842 -0.00052921 -0.00039582 0.00000021 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.74373869 -0.00020425 -0.00018176 0.00000004 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.74313278 -0.00046729 -0.00038065 0.00000018 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.71256058 -0.00007182 0.00003631 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.69483214 -0.00020672 -0.00029527 0.00000006 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.69360871 -0.00007807 -0.00018590 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.67633652 0.00066295 0.00053401 0.00000035 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.67360992 0.00030665 0.00022326 0.00000007 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.66303652 0.00012534 0.00041443 0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.62742997 0.00012808 0.00000764 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.62408585 -0.00010497 -0.00023770 0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.30723802 0.00060956 0.00052931 0.00000032 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.25833146 -0.00079776 -0.00077063 0.00000061 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.25771395 -0.00131360 -0.00138132 0.00000181 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.20880739 -0.00438979 -0.00383084 0.00001682 ATVX 1 Mu1.0001 Se1.024 -0.03624327 0.00000262 0.00000378 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.01167241 -0.00001419 -0.00000575 0.00000000 ATVX 1 Mu1.0003 Se1.024 0.02830489 0.00000068 -0.00000024 0.00000000 ATVX 1 Mu1.0004 Se1.024 0.03329714 0.00005527 -0.00000267 0.00000000 ATVX 1 Mu1.0005 Se1.024 0.03486679 0.00001737 -0.00000567 0.00000000 ATVX 1 Mu1.0006 Se1.024 0.05943765 -0.00009015 0.00004158 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.07782896 0.00000343 -0.00000284 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.07908609 -0.00000948 0.00000585 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0.00187861 -0.00230921 -0.00000434 VJAIP 1 Mu1.0001 Se1.026 In1.014 In1.011 0.21870831 0.00008108 -0.00009327 -0.00000001 VJAIP 1 Mu1.0002 Se1.026 In1.014 In1.011 0.24928051 0.00003843 -0.00011875 0.00000000 VJAIP 1 Mu1.0003 Se1.026 In1.014 In1.011 0.28823117 0.00103395 -0.00137337 -0.00000142 VJAIP 1 Mu1.0001 Se1.027 In1.014 In1.011 0.26006309 -0.00001964 0.00001467 0.00000000 VJAIP 1 Mu1.0002 Se1.027 In1.014 In1.011 0.29063529 0.00040680 -0.00062620 -0.00000025 VJAIP 1 Mu1.0001 Se1.028 In1.014 In1.011 0.27417720 0.00016719 -0.00024970 -0.00000004 VJAIP 1 Mu1.0001 Se1.029 In1.014 In1.011 0.27940767 -0.00012432 0.00015637 -0.00000002 VJAIP 1 Mu1.0001 Se1.030 In1.014 In1.011 0.29850574 0.00005111 -0.00006970 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In1.014 In1.012 0.14534701 0.00000742 -0.00001138 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In1.014 In1.012 0.17591920 -0.00002516 0.00002379 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.014 In1.012 0.21486987 0.00045153 -0.00045057 -0.00000020 VJAIP 1 Mu1.0001 Se1.025 In1.014 In1.012 0.18186109 -0.00009937 0.00006341 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In1.014 In1.012 0.21243329 0.00023559 -0.00029640 -0.00000007 VJAIP 1 Mu1.0003 Se1.025 In1.014 In1.012 0.25138396 0.00068646 -0.00085448 -0.00000059 VJAIP 1 Mu1.0001 Se1.026 In1.014 In1.012 0.18687328 0.00014915 -0.00018381 -0.00000003 VJAIP 1 Mu1.0002 Se1.026 In1.014 In1.012 0.21744548 -0.00002141 0.00002917 0.00000000 VJAIP 1 Mu1.0003 Se1.026 In1.014 In1.012 0.25639614 -0.00013598 0.00028624 -0.00000004 VJAIP 1 Mu1.0001 Se1.027 In1.014 In1.012 0.22822806 -0.00006775 0.00009152 -0.00000001 VJAIP 1 Mu1.0002 Se1.027 In1.014 In1.012 0.25880026 0.00010361 -0.00015291 -0.00000002 VJAIP 1 Mu1.0003 Se1.027 In1.014 In1.012 0.29775092 -0.00013938 0.00001359 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In1.014 In1.012 0.24234216 0.00011686 -0.00015072 -0.00000002 VJAIP 1 Mu1.0002 Se1.028 In1.014 In1.012 0.27291436 0.00019186 -0.00030047 -0.00000006 VJAIP 1 Mu1.0001 Se1.029 In1.014 In1.012 0.24757264 -0.00003286 0.00006780 0.00000000 VJAIP 1 Mu1.0002 Se1.029 In1.014 In1.012 0.27814483 -0.00005802 0.00005959 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In1.014 In1.012 0.26667070 -0.00023152 0.00032735 -0.00000008 VJAIP 1 Mu1.0002 Se1.030 In1.014 In1.012 0.29724290 -0.00000584 -0.00000463 0.00000000 VJAIP 1 Mu1.0001 Se1.031 In1.014 In1.012 0.26956938 0.00012615 -0.00019549 -0.00000002 VJAIP 1 Mu1.0001 Se1.032 In1.014 In1.012 0.29954881 -0.00012364 0.00017836 -0.00000002 VJAIP 1 Mu1.0001 Se1.024 In1.014 In1.013 0.08583449 -0.00012780 0.00007213 -0.00000001 VJAIP 1 Mu1.0002 Se1.024 In1.014 In1.013 0.11640669 0.00006627 -0.00004048 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.014 In1.013 0.15535735 0.00130192 -0.00114676 -0.00000149 VJAIP 1 Mu1.0001 Se1.025 In1.014 In1.013 0.12234858 0.00055668 -0.00041046 -0.00000023 VJAIP 1 Mu1.0002 Se1.025 In1.014 In1.013 0.15292077 0.00128107 -0.00121832 -0.00000156 VJAIP 1 Mu1.0003 Se1.025 In1.014 In1.013 0.19187144 0.00170861 -0.00182281 -0.00000311 VJAIP 1 Mu1.0001 Se1.026 In1.014 In1.013 0.12736076 -0.00047747 0.00036852 -0.00000018 VJAIP 1 Mu1.0002 Se1.026 In1.014 In1.013 0.15793296 0.00043380 -0.00041930 -0.00000018 VJAIP 1 Mu1.0003 Se1.026 In1.014 In1.013 0.19688362 0.00275878 -0.00291233 -0.00000803 VJAIP 1 Mu1.0001 Se1.027 In1.014 In1.013 0.16871554 0.00014708 -0.00013081 -0.00000002 VJAIP 1 Mu1.0002 Se1.027 In1.014 In1.013 0.19928774 0.00000017 0.00007030 0.00000000 VJAIP 1 Mu1.0003 Se1.027 In1.014 In1.013 0.23823841 -0.00170964 0.00204126 -0.00000349 VJAIP 1 Mu1.0001 Se1.028 In1.014 In1.013 0.18282965 -0.00015872 0.00018762 -0.00000003 VJAIP 1 Mu1.0002 Se1.028 In1.014 In1.013 0.21340184 0.00006232 -0.00004942 0.00000000 VJAIP 1 Mu1.0003 Se1.028 In1.014 In1.013 0.25235251 0.00086192 -0.00109325 -0.00000094 VJAIP 1 Mu1.0001 Se1.029 In1.014 In1.013 0.18806012 0.00034437 -0.00035204 -0.00000012 VJAIP 1 Mu1.0002 Se1.029 In1.014 In1.013 0.21863232 -0.00065674 0.00080019 -0.00000053 VJAIP 1 Mu1.0003 Se1.029 In1.014 In1.013 0.25758298 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Mu1.0002 Se1.034 In1.014 In1.013 0.27964952 -0.00010330 0.00024708 -0.00000003 VJAIP 1 Mu1.0001 Se1.035 In1.014 In1.013 0.25309049 0.00003761 -0.00006942 0.00000000 VJAIP 1 Mu1.0002 Se1.035 In1.014 In1.013 0.28366269 0.00022419 -0.00038868 -0.00000009 VJAIP 1 Mu1.0001 Se1.036 In1.014 In1.013 0.27968321 0.00039158 -0.00051113 -0.00000020 VJAIP 1 Mu1.0001 Se1.024 In1.014 In1.014 0.05583136 -0.00030394 0.00011830 -0.00000004 VJAIP 1 Mu1.0002 Se1.024 In1.014 In1.014 0.08640356 -0.00070807 0.00039959 -0.00000028 VJAIP 1 Mu1.0003 Se1.024 In1.014 In1.014 0.12535422 -0.00150255 0.00114061 -0.00000171 VJAIP 1 Mu1.0001 Se1.025 In1.014 In1.014 0.09234545 -0.00041143 0.00028117 -0.00000012 VJAIP 1 Mu1.0002 Se1.025 In1.014 In1.014 0.12291764 -0.00198675 0.00155016 -0.00000308 VJAIP 1 Mu1.0003 Se1.025 In1.014 In1.014 0.16186831 -0.00532198 0.00489355 -0.00002604 VJAIP 1 Mu1.0001 Se1.026 In1.014 In1.014 0.09735763 -0.00039301 0.00024860 -0.00000010 VJAIP 1 Mu1.0002 Se1.026 In1.014 In1.014 0.12792983 -0.00064970 0.00053621 -0.00000035 VJAIP 1 Mu1.0003 Se1.026 In1.014 In1.014 0.16688050 -0.00140665 0.00141743 -0.00000199 VJAIP 1 Mu1.0001 Se1.027 In1.014 In1.014 0.13871241 0.00041846 -0.00035601 -0.00000015 VJAIP 1 Mu1.0002 Se1.027 In1.014 In1.014 0.16928461 0.00113807 -0.00117544 -0.00000134 VJAIP 1 Mu1.0003 Se1.027 In1.014 In1.014 0.20823528 0.00217054 -0.00249158 -0.00000541 VJAIP 1 Mu1.0001 Se1.028 In1.014 In1.014 0.15282652 -0.00028915 0.00028416 -0.00000008 VJAIP 1 Mu1.0002 Se1.028 In1.014 In1.014 0.18339871 -0.00051349 0.00049442 -0.00000025 VJAIP 1 Mu1.0003 Se1.028 In1.014 In1.014 0.22234938 -0.00100919 0.00104880 -0.00000106 VJAIP 1 Mu1.0001 Se1.029 In1.014 In1.014 0.15805699 0.00066647 -0.00064700 -0.00000043 VJAIP 1 Mu1.0002 Se1.029 In1.014 In1.014 0.18862919 0.00165856 -0.00179157 -0.00000297 VJAIP 1 Mu1.0003 Se1.029 In1.014 In1.014 0.22757985 0.00409873 -0.00479842 -0.00001967 VJAIP 1 Mu1.0001 Se1.030 In1.014 In1.014 0.17715506 0.00024024 -0.00026677 -0.00000006 VJAIP 1 Mu1.0002 Se1.030 In1.014 In1.014 0.20772725 0.00043465 -0.00052664 -0.00000023 VJAIP 1 Mu1.0003 Se1.030 In1.014 In1.014 0.24667792 0.00059391 -0.00082172 -0.00000049 VJAIP 1 Mu1.0001 Se1.031 In1.014 In1.014 0.18005373 -0.00033664 0.00036662 -0.00000012 VJAIP 1 Mu1.0002 Se1.031 In1.014 In1.014 0.21062593 -0.00084691 0.00100021 -0.00000085 VJAIP 1 Mu1.0003 Se1.031 In1.014 In1.014 0.24957660 -0.00199494 0.00245670 -0.00000490 VJAIP 1 Mu1.0001 Se1.032 In1.014 In1.014 0.21003317 0.00028423 -0.00031285 -0.00000009 VJAIP 1 Mu1.0002 Se1.032 In1.014 In1.014 0.24060536 0.00097747 -0.00133503 -0.00000130 VJAIP 1 Mu1.0003 Se1.032 In1.014 In1.014 0.27955603 0.00175087 -0.00240679 -0.00000421 VJAIP 1 Mu1.0001 Se1.033 In1.014 In1.014 0.21217409 0.00013132 -0.00019564 -0.00000003 VJAIP 1 Mu1.0002 Se1.033 In1.014 In1.014 0.24274628 0.00150594 -0.00195253 -0.00000294 VJAIP 1 Mu1.0003 Se1.033 In1.014 In1.014 0.28169695 0.00447585 -0.00569804 -0.00002550 VJAIP 1 Mu1.0001 Se1.034 In1.014 In1.014 0.21907419 0.00011947 -0.00017628 -0.00000002 VJAIP 1 Mu1.0002 Se1.034 In1.014 In1.014 0.24964639 0.00074403 -0.00097818 -0.00000073 VJAIP 1 Mu1.0003 Se1.034 In1.014 In1.014 0.28859705 0.00165569 -0.00214227 -0.00000355 VJAIP 1 Mu1.0001 Se1.035 In1.014 In1.014 0.22308736 -0.00048744 0.00058645 -0.00000029 VJAIP 1 Mu1.0002 Se1.035 In1.014 In1.014 0.25365956 -0.00153044 0.00202144 -0.00000309 VJAIP 1 Mu1.0003 Se1.035 In1.014 In1.014 0.29261023 -0.00359879 0.00475569 -0.00001711 VJAIP 1 Mu1.0001 Se1.036 In1.014 In1.014 0.24968008 -0.00001853 0.00001116 0.00000000 VJAIP 1 Mu1.0002 Se1.036 In1.014 In1.014 0.28025228 -0.00054425 0.00091217 -0.00000050 VJAIP 1 Mu1.0001 Se1.037 In1.014 In1.014 0.27487418 0.00018746 -0.00021646 -0.00000004 VJAIP 1 Mu1.0001 Se1.038 In1.014 In1.014 0.28259313 -0.00008132 0.00005347 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.009 0.23001690 -0.00051647 0.00059056 -0.00000031 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.009 0.26058910 0.00034221 -0.00047129 -0.00000016 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.009 0.29953977 -0.00043514 0.00054154 -0.00000024 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.009 0.26653099 -0.00043236 0.00052571 -0.00000023 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.009 0.29710319 0.00022945 -0.00028336 -0.00000007 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.009 0.27154318 -0.00041477 0.00045288 -0.00000019 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.010 0.19467040 0.00083104 -0.00087199 -0.00000072 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.010 0.22524260 -0.00066144 0.00080707 -0.00000053 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.010 0.26419326 0.00009938 -0.00010538 -0.00000001 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.010 0.23118449 0.00043478 -0.00052559 -0.00000023 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.010 0.26175668 0.00000842 -0.00002348 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.010 0.23619667 0.00060842 -0.00069838 -0.00000042 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.010 0.26676887 -0.00054504 0.00071061 -0.00000039 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.010 0.27755145 -0.00031493 0.00038921 -0.00000012 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.010 0.29166556 0.00033534 -0.00042986 -0.00000014 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.010 0.29689603 -0.00128582 0.00160472 -0.00000206 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.011 0.16638815 -0.00001667 0.00001562 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.011 0.19696035 -0.00007270 0.00007785 -0.00000001 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.011 0.23591101 0.00017227 -0.00021621 -0.00000004 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.011 0.20290224 -0.00014477 0.00017983 -0.00000003 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.011 0.23347443 -0.00036877 0.00041148 -0.00000015 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.011 0.27242510 0.00060169 -0.00076786 -0.00000046 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.011 0.20791442 0.00033301 -0.00036321 -0.00000012 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.011 0.23848662 -0.00037748 0.00046362 -0.00000018 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.011 0.27743729 0.00032235 -0.00033551 -0.00000011 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.011 0.24926920 -0.00002569 0.00000316 0.00000000 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.011 0.27984140 0.00001538 0.00009304 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.011 0.26338331 -0.00014676 0.00021915 -0.00000003 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.011 0.29395550 0.00023980 -0.00031139 -0.00000007 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.011 0.26861378 -0.00001082 0.00001566 0.00000000 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.011 0.29918598 0.00032576 -0.00038898 -0.00000013 VJAIP 1 Mu1.0001 Se1.030 In1.015 In1.011 0.28771185 0.00049160 -0.00066635 -0.00000033 VJAIP 1 Mu1.0001 Se1.031 In1.015 In1.011 0.29061052 -0.00017353 0.00021970 -0.00000004 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.012 0.13455312 0.00015810 -0.00013137 -0.00000002 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.012 0.16512531 -0.00019444 0.00018708 -0.00000004 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.012 0.20407598 0.00032229 -0.00029631 -0.00000010 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.012 0.17106720 0.00073657 -0.00073546 -0.00000054 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.012 0.20163940 -0.00044998 0.00051599 -0.00000023 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.012 0.24059007 -0.00021515 0.00034256 -0.00000007 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.012 0.17607939 0.00016051 -0.00017529 -0.00000003 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.012 0.20665159 -0.00020447 0.00023674 -0.00000005 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.012 0.24560225 0.00038749 -0.00054139 -0.00000021 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.012 0.21743417 -0.00021763 0.00026421 -0.00000006 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.012 0.24800637 0.00010526 -0.00012420 -0.00000001 VJAIP 1 Mu1.0003 Se1.027 In1.015 In1.012 0.28695703 -0.00003828 0.00014117 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.012 0.23154827 0.00015730 -0.00022684 -0.00000004 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.012 0.26212047 -0.00002263 0.00006475 0.00000000 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.012 0.23677875 -0.00043287 0.00053741 -0.00000023 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.012 0.26735094 0.00047971 -0.00061982 -0.00000030 VJAIP 1 Mu1.0001 Se1.030 In1.015 In1.012 0.25587682 -0.00007498 0.00005310 0.00000000 VJAIP 1 Mu1.0002 Se1.030 In1.015 In1.012 0.28644901 -0.00013587 0.00024420 -0.00000003 VJAIP 1 Mu1.0001 Se1.031 In1.015 In1.012 0.25877549 0.00030411 -0.00040610 -0.00000012 VJAIP 1 Mu1.0002 Se1.031 In1.015 In1.012 0.28934769 -0.00009721 0.00013146 -0.00000001 VJAIP 1 Mu1.0001 Se1.032 In1.015 In1.012 0.28875492 -0.00005582 0.00008554 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In1.015 In1.012 0.29089584 -0.00027007 0.00027745 -0.00000007 VJAIP 1 Mu1.0001 Se1.034 In1.015 In1.012 0.29779595 -0.00064734 0.00088716 -0.00000057 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.013 0.07504060 0.00038098 -0.00018516 -0.00000007 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.013 0.10561280 -0.00031051 0.00020692 -0.00000006 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.013 0.14456346 0.00108870 -0.00091205 -0.00000099 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.013 0.11155469 -0.00012302 0.00007090 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.013 0.14212688 0.00000604 -0.00000267 0.00000000 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.013 0.18107755 0.00101838 -0.00101473 -0.00000103 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.013 0.11656687 0.00110083 -0.00080524 -0.00000089 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.013 0.14713907 -0.00115225 0.00107247 -0.00000124 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.013 0.18608974 0.00217469 -0.00220414 -0.00000479 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.013 0.15792165 -0.00052565 0.00050026 -0.00000026 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.013 0.18849385 0.00033574 -0.00042046 -0.00000014 VJAIP 1 Mu1.0003 Se1.027 In1.015 In1.013 0.22744452 -0.00119034 0.00138510 -0.00000165 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.013 0.17203576 0.00033653 -0.00034773 -0.00000012 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.013 0.20260795 0.00029293 -0.00032309 -0.00000009 VJAIP 1 Mu1.0003 Se1.028 In1.015 In1.013 0.24155862 -0.00010775 0.00011473 -0.00000001 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.013 0.17726623 -0.00122063 0.00121761 -0.00000149 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.013 0.20783843 0.00130900 -0.00155727 -0.00000204 VJAIP 1 Mu1.0003 Se1.029 In1.015 In1.013 0.24678909 -0.00324255 0.00383909 -0.00001245 VJAIP 1 Mu1.0001 Se1.030 In1.015 In1.013 0.19636430 -0.00041021 0.00045251 -0.00000019 VJAIP 1 Mu1.0002 Se1.030 In1.015 In1.013 0.22693649 -0.00016349 0.00027338 -0.00000004 VJAIP 1 Mu1.0003 Se1.030 In1.015 In1.013 0.26588716 0.00018017 -0.00022669 -0.00000004 VJAIP 1 Mu1.0001 Se1.031 In1.015 In1.013 0.19926297 0.00065410 -0.00071203 -0.00000047 VJAIP 1 Mu1.0002 Se1.031 In1.015 In1.013 0.22983517 -0.00067490 0.00087196 -0.00000059 VJAIP 1 Mu1.0003 Se1.031 In1.015 In1.013 0.26878584 0.00118380 -0.00147217 -0.00000174 VJAIP 1 Mu1.0001 Se1.032 In1.015 In1.013 0.22924241 -0.00026487 0.00033638 -0.00000009 VJAIP 1 Mu1.0002 Se1.032 In1.015 In1.013 0.25981460 0.00019215 -0.00037112 -0.00000007 VJAIP 1 Mu1.0003 Se1.032 In1.015 In1.013 0.29876527 -0.00046741 0.00064047 -0.00000030 VJAIP 1 Mu1.0001 Se1.033 In1.015 In1.013 0.23138333 0.00083619 -0.00097379 -0.00000081 VJAIP 1 Mu1.0002 Se1.033 In1.015 In1.013 0.26195552 -0.00055985 0.00079957 -0.00000045 VJAIP 1 Mu1.0001 Se1.034 In1.015 In1.013 0.23828343 0.00005844 -0.00006890 0.00000000 VJAIP 1 Mu1.0002 Se1.034 In1.015 In1.013 0.26885563 0.00029585 -0.00045754 -0.00000014 VJAIP 1 Mu1.0001 Se1.035 In1.015 In1.013 0.24229660 0.00060751 -0.00072699 -0.00000044 VJAIP 1 Mu1.0002 Se1.035 In1.015 In1.013 0.27286880 -0.00033198 0.00046187 -0.00000015 VJAIP 1 Mu1.0001 Se1.036 In1.015 In1.013 0.26888932 -0.00060172 0.00069000 -0.00000042 VJAIP 1 Mu1.0002 Se1.036 In1.015 In1.013 0.29946152 0.00055565 -0.00055873 -0.00000031 VJAIP 1 Mu1.0001 Se1.037 In1.015 In1.013 0.29408342 -0.00030407 0.00036009 -0.00000011 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.014 0.04503747 -0.00000197 -0.00000030 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.014 0.07560967 -0.00036236 0.00018439 -0.00000007 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.014 0.11456033 -0.00067874 0.00048558 -0.00000033 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.014 0.08155156 -0.00089855 0.00047491 -0.00000043 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.014 0.11212375 -0.00040897 0.00028564 -0.00000012 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.014 0.15107442 -0.00258244 0.00228119 -0.00000589 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.014 0.08656374 -0.00001916 0.00001432 0.00000000 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.014 0.11713594 -0.00045851 0.00033159 -0.00000015 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.014 0.15608661 -0.00050732 0.00044381 -0.00000023 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.014 0.12791852 0.00001246 -0.00003349 0.00000000 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.014 0.15849072 0.00038257 -0.00030231 -0.00000012 VJAIP 1 Mu1.0003 Se1.027 In1.015 In1.014 0.19744139 0.00093244 -0.00093665 -0.00000087 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.014 0.14203263 0.00028423 -0.00025490 -0.00000007 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.014 0.17260482 -0.00016978 0.00021311 -0.00000004 VJAIP 1 Mu1.0003 Se1.028 In1.015 In1.014 0.21155549 -0.00063872 0.00070160 -0.00000045 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.014 0.14726310 0.00037665 -0.00033060 -0.00000012 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.014 0.17783530 0.00084495 -0.00083433 -0.00000070 VJAIP 1 Mu1.0003 Se1.029 In1.015 In1.014 0.21678596 0.00169787 -0.00186690 -0.00000317 VJAIP 1 Mu1.0001 Se1.030 In1.015 In1.014 0.16636117 -0.00020850 0.00016690 -0.00000003 VJAIP 1 Mu1.0002 Se1.030 In1.015 In1.014 0.19693337 0.00010713 -0.00017006 -0.00000002 VJAIP 1 Mu1.0003 Se1.030 In1.015 In1.014 0.23588403 0.00040642 -0.00063739 -0.00000026 VJAIP 1 Mu1.0001 Se1.031 In1.015 In1.014 0.16925984 -0.00017097 0.00017437 -0.00000003 VJAIP 1 Mu1.0002 Se1.031 In1.015 In1.014 0.19983204 -0.00029448 0.00032455 -0.00000010 VJAIP 1 Mu1.0003 Se1.031 In1.015 In1.014 0.23878271 -0.00073449 0.00086163 -0.00000063 VJAIP 1 Mu1.0001 Se1.032 In1.015 In1.014 0.19923928 0.00012125 -0.00018980 -0.00000002 VJAIP 1 Mu1.0002 Se1.032 In1.015 In1.014 0.22981147 0.00006186 0.00005782 0.00000000 VJAIP 1 Mu1.0003 Se1.032 In1.015 In1.014 0.26876214 0.00066030 -0.00074853 -0.00000049 VJAIP 1 Mu1.0001 Se1.033 In1.015 In1.014 0.20138020 0.00105115 -0.00117074 -0.00000123 VJAIP 1 Mu1.0002 Se1.033 In1.015 In1.014 0.23195239 0.00010744 -0.00007888 -0.00000001 VJAIP 1 Mu1.0003 Se1.033 In1.015 In1.014 0.27090306 0.00223963 -0.00284199 -0.00000637 VJAIP 1 Mu1.0001 Se1.034 In1.015 In1.014 0.20828030 0.00042968 -0.00048346 -0.00000021 VJAIP 1 Mu1.0002 Se1.034 In1.015 In1.014 0.23885250 0.00027911 -0.00029327 -0.00000008 VJAIP 1 Mu1.0003 Se1.034 In1.015 In1.014 0.27780316 0.00092247 -0.00106252 -0.00000098 VJAIP 1 Mu1.0001 Se1.035 In1.015 In1.014 0.21229347 -0.00023325 0.00029307 -0.00000007 VJAIP 1 Mu1.0002 Se1.035 In1.015 In1.014 0.24286567 -0.00042914 0.00043550 -0.00000019 VJAIP 1 Mu1.0003 Se1.035 In1.015 In1.014 0.28181634 -0.00139321 0.00177891 -0.00000248 VJAIP 1 Mu1.0001 Se1.036 In1.015 In1.014 0.23888619 0.00018016 -0.00014048 -0.00000003 VJAIP 1 Mu1.0002 Se1.036 In1.015 In1.014 0.26945839 0.00037619 -0.00070722 -0.00000027 VJAIP 1 Mu1.0001 Se1.037 In1.015 In1.014 0.26408029 -0.00056757 0.00069089 -0.00000039 VJAIP 1 Mu1.0002 Se1.037 In1.015 In1.014 0.29465249 0.00010088 -0.00021830 -0.00000002 VJAIP 1 Mu1.0001 Se1.038 In1.015 In1.014 0.27179925 0.00120040 -0.00151577 -0.00000182 VJAIP 1 Mu1.0001 Se1.039 In1.015 In1.014 0.29054985 -0.00023096 0.00033979 -0.00000008 VJAIP 1 Mu1.0001 Se1.024 In1.015 In1.015 0.03424358 0.00041478 -0.00009373 -0.00000004 VJAIP 1 Mu1.0002 Se1.024 In1.015 In1.015 0.06481578 -0.00026477 0.00011026 -0.00000003 VJAIP 1 Mu1.0003 Se1.024 In1.015 In1.015 0.10376644 0.00016574 -0.00010665 -0.00000002 VJAIP 1 Mu1.0001 Se1.025 In1.015 In1.015 0.07075767 0.00030675 -0.00013490 -0.00000004 VJAIP 1 Mu1.0002 Se1.025 In1.015 In1.015 0.10132986 -0.00014862 0.00009458 -0.00000001 VJAIP 1 Mu1.0003 Se1.025 In1.015 In1.015 0.14028053 -0.00028109 0.00023951 -0.00000007 VJAIP 1 Mu1.0001 Se1.026 In1.015 In1.015 0.07576985 0.00105062 -0.00053489 -0.00000056 VJAIP 1 Mu1.0002 Se1.026 In1.015 In1.015 0.10634205 -0.00061300 0.00042467 -0.00000026 VJAIP 1 Mu1.0003 Se1.026 In1.015 In1.015 0.14529272 0.00054881 -0.00048981 -0.00000027 VJAIP 1 Mu1.0001 Se1.027 In1.015 In1.015 0.11712464 -0.00050049 0.00039135 -0.00000020 VJAIP 1 Mu1.0002 Se1.027 In1.015 In1.015 0.14769683 0.00040142 -0.00038663 -0.00000016 VJAIP 1 Mu1.0003 Se1.027 In1.015 In1.015 0.18664750 -0.00011820 0.00015560 -0.00000002 VJAIP 1 Mu1.0001 Se1.028 In1.015 In1.015 0.13123874 -0.00066871 0.00055498 -0.00000037 VJAIP 1 Mu1.0002 Se1.028 In1.015 In1.015 0.16181093 0.00025058 -0.00025190 -0.00000006 VJAIP 1 Mu1.0003 Se1.028 In1.015 In1.015 0.20076160 -0.00059413 0.00062454 -0.00000037 VJAIP 1 Mu1.0001 Se1.029 In1.015 In1.015 0.13646921 -0.00158961 0.00133409 -0.00000212 VJAIP 1 Mu1.0002 Se1.029 In1.015 In1.015 0.16704141 0.00091074 -0.00090494 -0.00000082 VJAIP 1 Mu1.0003 Se1.029 In1.015 In1.015 0.20599208 -0.00072688 0.00082167 -0.00000060 VJAIP 1 Mu1.0001 Se1.030 In1.015 In1.015 0.15556728 0.00088599 -0.00088046 -0.00000078 VJAIP 1 Mu1.0002 Se1.030 In1.015 In1.015 0.18613948 -0.00047724 0.00056952 -0.00000027 VJAIP 1 Mu1.0003 Se1.030 In1.015 In1.015 0.22509014 0.00045269 -0.00057511 -0.00000026 VJAIP 1 Mu1.0001 Se1.031 In1.015 In1.015 0.15846595 0.00041466 -0.00038623 -0.00000016 VJAIP 1 Mu1.0002 Se1.031 In1.015 In1.015 0.18903815 -0.00030759 0.00034035 -0.00000010 VJAIP 1 Mu1.0003 Se1.031 In1.015 In1.015 0.22798882 0.00024179 -0.00028824 -0.00000007 VJAIP 1 Mu1.0001 Se1.032 In1.015 In1.015 0.18844539 -0.00018536 0.00024701 -0.00000005 VJAIP 1 Mu1.0002 Se1.032 In1.015 In1.015 0.21901758 0.00022378 -0.00033712 -0.00000008 VJAIP 1 Mu1.0003 Se1.032 In1.015 In1.015 0.25796825 0.00004872 -0.00001373 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In1.015 In1.015 0.19058631 -0.00001268 -0.00001514 0.00000000 VJAIP 1 Mu1.0002 Se1.033 In1.015 In1.015 0.22115850 -0.00003272 0.00007506 0.00000000 VJAIP 1 Mu1.0003 Se1.033 In1.015 In1.015 0.26010917 0.00050939 -0.00064856 -0.00000033 VJAIP 1 Mu1.0001 Se1.034 In1.015 In1.015 0.19748641 -0.00076954 0.00085266 -0.00000066 VJAIP 1 Mu1.0002 Se1.034 In1.015 In1.015 0.22805861 0.00053422 -0.00066029 -0.00000035 VJAIP 1 Mu1.0003 Se1.034 In1.015 In1.015 0.26700927 -0.00027769 0.00039030 -0.00000011 VJAIP 1 Mu1.0001 Se1.035 In1.015 In1.015 0.20149959 0.00042798 -0.00046747 -0.00000020 VJAIP 1 Mu1.0002 Se1.035 In1.015 In1.015 0.23207178 -0.00024120 0.00031546 -0.00000008 VJAIP 1 Mu1.0003 Se1.035 In1.015 In1.015 0.27102245 0.00008294 -0.00009862 -0.00000001 VJAIP 1 Mu1.0001 Se1.036 In1.015 In1.015 0.22809230 -0.00033204 0.00031389 -0.00000010 VJAIP 1 Mu1.0002 Se1.036 In1.015 In1.015 0.25866450 -0.00009969 0.00026214 -0.00000003 VJAIP 1 Mu1.0003 Se1.036 In1.015 In1.015 0.29761517 -0.00033208 0.00038565 -0.00000013 VJAIP 1 Mu1.0001 Se1.037 In1.015 In1.015 0.25328640 -0.00010690 0.00005546 -0.00000001 VJAIP 1 Mu1.0002 Se1.037 In1.015 In1.015 0.28385860 0.00008590 -0.00008950 -0.00000001 VJAIP 1 Mu1.0001 Se1.038 In1.015 In1.015 0.26100536 -0.00044030 0.00055713 -0.00000025 VJAIP 1 Mu1.0002 Se1.038 In1.015 In1.015 0.29157755 0.00021674 -0.00031963 -0.00000007 VJAIP 1 Mu1.0001 Se1.039 In1.015 In1.015 0.27975596 0.00042680 -0.00059774 -0.00000026 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.009 0.17777695 0.00013106 -0.00013282 -0.00000002 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.009 0.20834914 0.00033103 -0.00045267 -0.00000015 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.009 0.24729981 0.00033604 -0.00038778 -0.00000013 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.009 0.21429103 -0.00003270 0.00004055 0.00000000 VJAIP 1 Mu1.0002 Se1.025 In1.016 In1.009 0.24486323 -0.00007215 0.00006678 0.00000000 VJAIP 1 Mu1.0003 Se1.025 In1.016 In1.009 0.28381390 0.00045937 -0.00059301 -0.00000027 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.009 0.21930322 0.00018307 -0.00019440 -0.00000004 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.009 0.24987542 0.00021777 -0.00027456 -0.00000006 VJAIP 1 Mu1.0003 Se1.026 In1.016 In1.009 0.28882608 0.00042258 -0.00050078 -0.00000021 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.009 0.26065800 -0.00007156 0.00008103 -0.00000001 VJAIP 1 Mu1.0002 Se1.027 In1.016 In1.009 0.29123020 0.00003771 -0.00003049 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.009 0.27477211 0.00009507 -0.00012253 -0.00000001 VJAIP 1 Mu1.0001 Se1.029 In1.016 In1.009 0.28000258 -0.00037011 0.00045542 -0.00000017 VJAIP 1 Mu1.0001 Se1.030 In1.016 In1.009 0.29910065 -0.00003365 0.00006490 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.010 0.14243044 -0.00023645 0.00020277 -0.00000005 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.010 0.17300264 -0.00087451 0.00094482 -0.00000083 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.010 0.21195331 -0.00031229 0.00032709 -0.00000010 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.010 0.17894453 -0.00020697 0.00021838 -0.00000005 VJAIP 1 Mu1.0002 Se1.025 In1.016 In1.010 0.20951673 -0.00036536 0.00042995 -0.00000016 VJAIP 1 Mu1.0003 Se1.025 In1.016 In1.010 0.24846739 -0.00061509 0.00076576 -0.00000047 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.010 0.18395672 -0.00014768 0.00015003 -0.00000002 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.010 0.21452891 -0.00048300 0.00061491 -0.00000030 VJAIP 1 Mu1.0003 Se1.026 In1.016 In1.010 0.25347958 -0.00005988 0.00005574 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.010 0.22531150 0.00009858 -0.00011410 -0.00000001 VJAIP 1 Mu1.0002 Se1.027 In1.016 In1.010 0.25588369 0.00038620 -0.00047135 -0.00000018 VJAIP 1 Mu1.0003 Se1.027 In1.016 In1.010 0.29483436 0.00008620 -0.00011054 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.010 0.23942560 -0.00005995 0.00007121 0.00000000 VJAIP 1 Mu1.0002 Se1.028 In1.016 In1.010 0.26999780 -0.00018393 0.00025387 -0.00000005 VJAIP 1 Mu1.0001 Se1.029 In1.016 In1.010 0.24465608 0.00037143 -0.00044124 -0.00000016 VJAIP 1 Mu1.0002 Se1.029 In1.016 In1.010 0.27522827 0.00137805 -0.00191145 -0.00000263 VJAIP 1 Mu1.0001 Se1.030 In1.016 In1.010 0.26375414 0.00012916 -0.00018098 -0.00000002 VJAIP 1 Mu1.0002 Se1.030 In1.016 In1.010 0.29432634 0.00015669 -0.00021522 -0.00000003 VJAIP 1 Mu1.0001 Se1.031 In1.016 In1.010 0.26665282 -0.00015860 0.00019858 -0.00000003 VJAIP 1 Mu1.0002 Se1.031 In1.016 In1.010 0.29722501 -0.00037284 0.00055258 -0.00000021 VJAIP 1 Mu1.0001 Se1.032 In1.016 In1.010 0.29663225 -0.00005986 0.00006764 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In1.016 In1.010 0.29877317 0.00008552 -0.00013758 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.011 0.11414819 0.00014337 -0.00009603 -0.00000001 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.011 0.14472039 0.00019937 -0.00016013 -0.00000003 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.011 0.18367106 -0.00035371 0.00034092 -0.00000012 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.011 0.15066228 0.00016529 -0.00014984 -0.00000002 VJAIP 1 Mu1.0002 Se1.025 In1.016 In1.011 0.18123448 0.00042629 -0.00043938 -0.00000019 VJAIP 1 Mu1.0003 Se1.025 In1.016 In1.011 0.22018514 -0.00083183 0.00094820 -0.00000079 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.011 0.15567447 0.00020782 -0.00019276 -0.00000004 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.011 0.18624666 0.00007047 -0.00001165 0.00000000 VJAIP 1 Mu1.0003 Se1.026 In1.016 In1.011 0.22519733 -0.00081793 0.00098610 -0.00000081 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.011 0.19702925 -0.00016271 0.00019238 -0.00000003 VJAIP 1 Mu1.0002 Se1.027 In1.016 In1.011 0.22760144 -0.00013374 0.00027554 -0.00000004 VJAIP 1 Mu1.0003 Se1.027 In1.016 In1.011 0.26655211 0.00079167 -0.00100209 -0.00000079 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.011 0.21114335 -0.00000728 0.00000297 0.00000000 VJAIP 1 Mu1.0002 Se1.028 In1.016 In1.011 0.24171555 0.00005116 -0.00007466 0.00000000 VJAIP 1 Mu1.0003 Se1.028 In1.016 In1.011 0.28066621 -0.00079464 0.00096995 -0.00000077 VJAIP 1 Mu1.0001 Se1.029 In1.016 In1.011 0.21637383 -0.00034181 0.00038126 -0.00000013 VJAIP 1 Mu1.0002 Se1.029 In1.016 In1.011 0.24694602 -0.00035842 0.00042689 -0.00000015 VJAIP 1 Mu1.0003 Se1.029 In1.016 In1.011 0.28589669 0.00164367 -0.00210159 -0.00000345 VJAIP 1 Mu1.0001 Se1.030 In1.016 In1.011 0.23547189 -0.00012477 0.00015949 -0.00000002 VJAIP 1 Mu1.0002 Se1.030 In1.016 In1.011 0.26604409 -0.00018408 0.00027248 -0.00000005 VJAIP 1 Mu1.0001 Se1.031 In1.016 In1.011 0.23837057 0.00011164 -0.00014353 -0.00000002 VJAIP 1 Mu1.0002 Se1.031 In1.016 In1.011 0.26894276 0.00002303 0.00000859 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In1.016 In1.011 0.26835000 -0.00003594 0.00008365 0.00000000 VJAIP 1 Mu1.0002 Se1.032 In1.016 In1.011 0.29892220 0.00011247 0.00001372 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In1.016 In1.011 0.27049092 0.00007473 -0.00011212 -0.00000001 VJAIP 1 Mu1.0001 Se1.034 In1.016 In1.011 0.27739102 0.00008873 -0.00008447 -0.00000001 VJAIP 1 Mu1.0001 Se1.035 In1.016 In1.011 0.28140420 0.00026691 -0.00033337 -0.00000009 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.012 0.08231316 0.00008751 -0.00004847 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.012 0.11288536 0.00001246 -0.00000807 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.012 0.15183602 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0.00000402 0.00004693 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In1.016 In1.012 0.23865589 0.00029601 -0.00037295 -0.00000011 VJAIP 1 Mu1.0002 Se1.033 In1.016 In1.012 0.26922808 0.00023429 -0.00027561 -0.00000006 VJAIP 1 Mu1.0001 Se1.034 In1.016 In1.012 0.24555599 0.00004512 -0.00005891 0.00000000 VJAIP 1 Mu1.0002 Se1.034 In1.016 In1.012 0.27612819 0.00037695 -0.00055313 -0.00000021 VJAIP 1 Mu1.0001 Se1.035 In1.016 In1.012 0.24956916 0.00005855 -0.00007364 0.00000000 VJAIP 1 Mu1.0002 Se1.035 In1.016 In1.012 0.28014136 -0.00007218 0.00002266 0.00000000 VJAIP 1 Mu1.0001 Se1.036 In1.016 In1.012 0.27616188 -0.00007130 0.00008909 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.013 0.02280064 -0.00018630 0.00002740 -0.00000001 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.013 0.05337284 -0.00035977 0.00012652 -0.00000005 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.013 0.09232351 0.00003872 -0.00002311 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.013 0.05931473 -0.00012279 0.00004921 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In1.016 In1.013 0.08988693 -0.00031564 0.00020251 -0.00000006 VJAIP 1 Mu1.0003 Se1.025 In1.016 In1.013 0.12883759 -0.00094432 0.00073108 -0.00000069 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.013 0.06432692 -0.00045406 0.00019587 -0.00000009 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.013 0.09489911 -0.00091562 0.00061651 -0.00000056 VJAIP 1 Mu1.0003 Se1.026 In1.016 In1.013 0.13384978 0.00019752 -0.00017299 -0.00000003 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.013 0.10568170 0.00026241 -0.00018512 -0.00000005 VJAIP 1 Mu1.0002 Se1.027 In1.016 In1.013 0.13625389 0.00080306 -0.00073043 -0.00000059 VJAIP 1 Mu1.0003 Se1.027 In1.016 In1.013 0.17520456 -0.00001297 0.00001829 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.013 0.11979580 -0.00015745 0.00013035 -0.00000002 VJAIP 1 Mu1.0002 Se1.028 In1.016 In1.013 0.15036800 -0.00019199 0.00020971 -0.00000004 VJAIP 1 Mu1.0003 Se1.028 In1.016 In1.013 0.18931866 -0.00025048 0.00025005 -0.00000006 VJAIP 1 Mu1.0001 Se1.029 In1.016 In1.013 0.12502628 0.00058514 -0.00044829 -0.00000026 VJAIP 1 Mu1.0002 Se1.029 In1.016 In1.013 0.15559847 0.00130364 -0.00132918 -0.00000173 VJAIP 1 Mu1.0003 Se1.029 In1.016 In1.013 0.19454914 -0.00006079 0.00006743 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In1.016 In1.013 0.14412434 0.00023174 -0.00022470 -0.00000005 VJAIP 1 Mu1.0002 Se1.030 In1.016 In1.013 0.17469654 0.00032668 -0.00037925 -0.00000012 VJAIP 1 Mu1.0003 Se1.030 In1.016 In1.013 0.21364720 -0.00002927 0.00005265 0.00000000 VJAIP 1 Mu1.0001 Se1.031 In1.016 In1.013 0.14702302 -0.00027505 0.00025463 -0.00000007 VJAIP 1 Mu1.0002 Se1.031 In1.016 In1.013 0.17759521 -0.00046770 0.00060088 -0.00000028 VJAIP 1 Mu1.0003 Se1.031 In1.016 In1.013 0.21654588 0.00001406 -0.00002070 0.00000000 VJAIP 1 Mu1.0001 Se1.032 In1.016 In1.013 0.17700245 0.00010827 -0.00013338 -0.00000001 VJAIP 1 Mu1.0002 Se1.032 In1.016 In1.013 0.20757465 0.00052138 -0.00069115 -0.00000036 VJAIP 1 Mu1.0003 Se1.032 In1.016 In1.013 0.24652531 0.00016867 -0.00018711 -0.00000003 VJAIP 1 Mu1.0001 Se1.033 In1.016 In1.013 0.17914337 -0.00021738 0.00024809 -0.00000005 VJAIP 1 Mu1.0002 Se1.033 In1.016 In1.013 0.20971557 -0.00033881 0.00045302 -0.00000015 VJAIP 1 Mu1.0003 Se1.033 In1.016 In1.013 0.24866623 0.00091654 -0.00112544 -0.00000103 VJAIP 1 Mu1.0001 Se1.034 In1.016 In1.013 0.18604347 0.00007984 -0.00009300 -0.00000001 VJAIP 1 Mu1.0002 Se1.034 In1.016 In1.013 0.21661567 0.00031122 -0.00038831 -0.00000012 VJAIP 1 Mu1.0003 Se1.034 In1.016 In1.013 0.25556634 -0.00006591 0.00006205 0.00000000 VJAIP 1 Mu1.0001 Se1.035 In1.016 In1.013 0.19005665 -0.00029326 0.00029639 -0.00000009 VJAIP 1 Mu1.0002 Se1.035 In1.016 In1.013 0.22062884 -0.00080707 0.00100616 -0.00000081 VJAIP 1 Mu1.0003 Se1.035 In1.016 In1.013 0.25957951 0.00002983 -0.00001333 0.00000000 VJAIP 1 Mu1.0001 Se1.036 In1.016 In1.013 0.21664937 0.00036562 -0.00037704 -0.00000014 VJAIP 1 Mu1.0002 Se1.036 In1.016 In1.013 0.24722156 0.00076993 -0.00101840 -0.00000078 VJAIP 1 Mu1.0003 Se1.036 In1.016 In1.013 0.28617223 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Mu1.0002 Se1.025 In1.016 In1.014 0.05988380 0.00161852 -0.00066225 -0.00000107 VJAIP 1 Mu1.0003 Se1.025 In1.016 In1.014 0.09883446 0.00309745 -0.00192261 -0.00000596 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.014 0.03432379 -0.00006599 0.00001453 0.00000000 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.014 0.06489598 0.00037054 -0.00016163 -0.00000006 VJAIP 1 Mu1.0003 Se1.026 In1.016 In1.014 0.10384665 0.00192520 -0.00128011 -0.00000246 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.014 0.07567857 -0.00012529 0.00007116 -0.00000001 VJAIP 1 Mu1.0002 Se1.027 In1.016 In1.014 0.10625076 -0.00077672 0.00057610 -0.00000045 VJAIP 1 Mu1.0003 Se1.027 In1.016 In1.014 0.14520143 -0.00215542 0.00188342 -0.00000406 VJAIP 1 Mu1.0001 Se1.028 In1.016 In1.014 0.08979267 0.00004347 -0.00002324 0.00000000 VJAIP 1 Mu1.0002 Se1.028 In1.016 In1.014 0.12036487 0.00042867 -0.00029753 -0.00000013 VJAIP 1 Mu1.0003 Se1.028 In1.016 In1.014 0.15931553 0.00121605 -0.00109647 -0.00000133 VJAIP 1 Mu1.0001 Se1.029 In1.016 In1.014 0.09502315 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Mu1.0001 Se1.033 In1.016 In1.014 0.14914024 -0.00065842 0.00062074 -0.00000041 VJAIP 1 Mu1.0002 Se1.033 In1.016 In1.014 0.17971244 -0.00135525 0.00150645 -0.00000204 VJAIP 1 Mu1.0003 Se1.033 In1.016 In1.014 0.21866310 -0.00172442 0.00197403 -0.00000340 VJAIP 1 Mu1.0001 Se1.034 In1.016 In1.014 0.15604034 -0.00014766 0.00014848 -0.00000002 VJAIP 1 Mu1.0002 Se1.034 In1.016 In1.014 0.18661254 -0.00035793 0.00044512 -0.00000016 VJAIP 1 Mu1.0003 Se1.034 In1.016 In1.014 0.22556321 -0.00097413 0.00120983 -0.00000118 VJAIP 1 Mu1.0001 Se1.035 In1.016 In1.014 0.16005352 0.00029812 -0.00031031 -0.00000009 VJAIP 1 Mu1.0002 Se1.035 In1.016 In1.014 0.19062571 0.00113600 -0.00132073 -0.00000150 VJAIP 1 Mu1.0003 Se1.035 In1.016 In1.014 0.22957638 0.00287808 -0.00334561 -0.00000963 VJAIP 1 Mu1.0001 Se1.036 In1.016 In1.014 0.18664624 0.00015304 -0.00016669 -0.00000003 VJAIP 1 Mu1.0002 Se1.036 In1.016 In1.014 0.21721843 -0.00074797 0.00065429 -0.00000049 VJAIP 1 Mu1.0003 Se1.036 In1.016 In1.014 0.25616910 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Mu1.0001 Se1.042 In1.016 In1.014 0.28126397 0.00066154 -0.00087140 -0.00000058 VJAIP 1 Mu1.0001 Se1.043 In1.016 In1.014 0.29977527 0.00013873 -0.00019912 -0.00000003 VJAIP 1 Mu1.0001 Se1.024 In1.016 In1.015 -0.01799638 0.00026571 0.00003142 0.00000001 VJAIP 1 Mu1.0002 Se1.024 In1.016 In1.015 0.01257582 -0.00015087 0.00001161 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In1.016 In1.015 0.05152649 0.00075399 -0.00025001 -0.00000019 VJAIP 1 Mu1.0001 Se1.025 In1.016 In1.015 0.01851771 0.00022846 -0.00002997 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In1.016 In1.015 0.04908991 0.00015768 -0.00005713 -0.00000001 VJAIP 1 Mu1.0003 Se1.025 In1.016 In1.015 0.08804057 0.00118324 -0.00066270 -0.00000078 VJAIP 1 Mu1.0001 Se1.026 In1.016 In1.015 0.02352990 0.00047983 -0.00007753 -0.00000004 VJAIP 1 Mu1.0002 Se1.026 In1.016 In1.015 0.05410209 -0.00044401 0.00017153 -0.00000008 VJAIP 1 Mu1.0003 Se1.026 In1.016 In1.015 0.09305276 0.00104987 -0.00061214 -0.00000064 VJAIP 1 Mu1.0001 Se1.027 In1.016 In1.015 0.06488468 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0.00003439 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In2.006 In2.004 0.22162216 -0.00020161 0.00023046 -0.00000005 VJAIP 1 Mu1.0003 Se1.024 In2.006 In2.004 0.26057283 -0.00025635 0.00033165 -0.00000009 VJAIP 1 Mu1.0001 Se1.025 In2.006 In2.004 0.22756406 -0.00017698 0.00020345 -0.00000004 VJAIP 1 Mu1.0002 Se1.025 In2.006 In2.004 0.25813625 0.00012883 -0.00016415 -0.00000002 VJAIP 1 Mu1.0003 Se1.025 In2.006 In2.004 0.29708692 -0.00019415 0.00025075 -0.00000005 VJAIP 1 Mu1.0001 Se1.026 In2.006 In2.004 0.23257624 -0.00002419 0.00003818 0.00000000 VJAIP 1 Mu1.0002 Se1.026 In2.006 In2.004 0.26314844 -0.00039360 0.00047369 -0.00000019 VJAIP 1 Mu1.0001 Se1.027 In2.006 In2.004 0.27393102 0.00003429 -0.00004119 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In2.006 In2.004 0.28804513 0.00012428 -0.00015810 -0.00000002 VJAIP 1 Mu1.0001 Se1.029 In2.006 In2.004 0.29327560 0.00038537 -0.00051074 -0.00000020 VJAIP 1 Mu1.0001 Se1.024 In2.006 In2.005 0.16168341 0.00003732 -0.00004027 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In2.006 In2.005 0.19225561 -0.00003224 0.00003875 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In2.006 In2.005 0.23120627 -0.00033558 0.00043546 -0.00000015 VJAIP 1 Mu1.0001 Se1.025 In2.006 In2.005 0.19819750 0.00010618 -0.00013262 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In2.006 In2.005 0.22876969 -0.00019454 0.00022863 -0.00000004 VJAIP 1 Mu1.0003 Se1.025 In2.006 In2.005 0.26772036 -0.00024532 0.00033024 -0.00000008 VJAIP 1 Mu1.0001 Se1.026 In2.006 In2.005 0.20320968 0.00013186 -0.00017736 -0.00000002 VJAIP 1 Mu1.0002 Se1.026 In2.006 In2.005 0.23378188 0.00001199 -0.00001214 0.00000000 VJAIP 1 Mu1.0003 Se1.026 In2.006 In2.005 0.27273255 -0.00047683 0.00060982 -0.00000029 VJAIP 1 Mu1.0001 Se1.027 In2.006 In2.005 0.24456446 -0.00005717 0.00008258 0.00000000 VJAIP 1 Mu1.0002 Se1.027 In2.006 In2.005 0.27513666 -0.00004776 0.00007055 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In2.006 In2.005 0.25867857 -0.00005467 0.00006204 0.00000000 VJAIP 1 Mu1.0002 Se1.028 In2.006 In2.005 0.28925076 0.00001291 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Se1.026 In2.006 In2.006 0.13872826 -0.00066086 0.00058251 -0.00000038 VJAIP 1 Mu1.0003 Se1.026 In2.006 In2.006 0.17767892 0.00065832 -0.00065955 -0.00000043 VJAIP 1 Mu1.0001 Se1.027 In2.006 In2.006 0.14951084 -0.00044738 0.00040902 -0.00000018 VJAIP 1 Mu1.0002 Se1.027 In2.006 In2.006 0.18008304 0.00059883 -0.00062714 -0.00000038 VJAIP 1 Mu1.0003 Se1.027 In2.006 In2.006 0.21903371 -0.00047370 0.00053687 -0.00000025 VJAIP 1 Mu1.0001 Se1.028 In2.006 In2.006 0.16362495 -0.00029270 0.00028998 -0.00000008 VJAIP 1 Mu1.0002 Se1.028 In2.006 In2.006 0.19419714 0.00032121 -0.00034897 -0.00000011 VJAIP 1 Mu1.0003 Se1.028 In2.006 In2.006 0.23314781 -0.00036591 0.00040653 -0.00000015 VJAIP 1 Mu1.0001 Se1.029 In2.006 In2.006 0.16885542 -0.00097468 0.00098964 -0.00000096 VJAIP 1 Mu1.0002 Se1.029 In2.006 In2.006 0.19942762 0.00107100 -0.00120663 -0.00000129 VJAIP 1 Mu1.0003 Se1.029 In2.006 In2.006 0.23837828 -0.00092473 0.00110128 -0.00000102 VJAIP 1 Mu1.0001 Se1.030 In2.006 In2.006 0.18795349 0.00026141 -0.00029929 -0.00000008 VJAIP 1 Mu1.0002 Se1.030 In2.006 In2.006 0.21852568 -0.00024255 0.00028614 -0.00000007 VJAIP 1 Mu1.0003 Se1.030 In2.006 In2.006 0.25747635 0.00022368 -0.00028267 -0.00000006 VJAIP 1 Mu1.0001 Se1.031 In2.006 In2.006 0.19085216 0.00033851 -0.00036594 -0.00000012 VJAIP 1 Mu1.0002 Se1.031 In2.006 In2.006 0.22142436 -0.00038282 0.00046728 -0.00000018 VJAIP 1 Mu1.0003 Se1.031 In2.006 In2.006 0.26037502 0.00027578 -0.00034379 -0.00000009 VJAIP 1 Mu1.0001 Se1.032 In2.006 In2.006 0.22083160 -0.00018193 0.00021723 -0.00000004 VJAIP 1 Mu1.0002 Se1.032 In2.006 In2.006 0.25140379 0.00026387 -0.00034863 -0.00000009 VJAIP 1 Mu1.0003 Se1.032 In2.006 In2.006 0.29035446 -0.00011877 0.00015216 -0.00000002 VJAIP 1 Mu1.0001 Se1.033 In2.006 In2.006 0.22297252 0.00012208 -0.00014659 -0.00000002 VJAIP 1 Mu1.0002 Se1.033 In2.006 In2.006 0.25354471 -0.00028626 0.00036299 -0.00000010 VJAIP 1 Mu1.0003 Se1.033 In2.006 In2.006 0.29249538 0.00061394 -0.00080087 -0.00000049 VJAIP 1 Mu1.0001 Se1.034 In2.006 In2.006 0.22987262 -0.00060591 0.00071564 -0.00000043 VJAIP 1 Mu1.0002 Se1.034 In2.006 In2.006 0.26044482 0.00069805 -0.00088537 -0.00000062 VJAIP 1 Mu1.0003 Se1.034 In2.006 In2.006 0.29939548 -0.00057863 0.00075472 -0.00000044 VJAIP 1 Mu1.0001 Se1.035 In2.006 In2.006 0.23388579 0.00031982 -0.00040645 -0.00000013 VJAIP 1 Mu1.0002 Se1.035 In2.006 In2.006 0.26445799 -0.00038809 0.00051461 -0.00000020 VJAIP 1 Mu1.0001 Se1.036 In2.006 In2.006 0.26047851 -0.00008760 0.00009748 -0.00000001 VJAIP 1 Mu1.0002 Se1.036 In2.006 In2.006 0.29105071 -0.00016580 0.00023312 -0.00000004 VJAIP 1 Mu1.0001 Se1.037 In2.006 In2.006 0.28567261 0.00028988 -0.00038325 -0.00000011 VJAIP 1 Mu1.0001 Se1.038 In2.006 In2.006 0.29339156 -0.00006719 0.00007954 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.007 In2.004 0.17718205 0.00004821 -0.00004990 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In2.007 In2.004 0.20775424 -0.00027165 0.00029714 -0.00000008 VJAIP 1 Mu1.0003 Se1.024 In2.007 In2.004 0.24670491 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Mu1.0001 Se1.024 In2.007 In2.005 0.14781549 0.00007796 -0.00007491 -0.00000001 VJAIP 1 Mu1.0002 Se1.024 In2.007 In2.005 0.17838768 0.00015284 -0.00015377 -0.00000002 VJAIP 1 Mu1.0003 Se1.024 In2.007 In2.005 0.21733835 0.00035263 -0.00035569 -0.00000013 VJAIP 1 Mu1.0001 Se1.025 In2.007 In2.005 0.18432958 -0.00012915 0.00013866 -0.00000002 VJAIP 1 Mu1.0002 Se1.025 In2.007 In2.005 0.21490177 -0.00000376 -0.00000361 0.00000000 VJAIP 1 Mu1.0003 Se1.025 In2.007 In2.005 0.25385244 0.00042744 -0.00048830 -0.00000021 VJAIP 1 Mu1.0001 Se1.026 In2.007 In2.005 0.18934176 0.00023719 -0.00028023 -0.00000007 VJAIP 1 Mu1.0002 Se1.026 In2.007 In2.005 0.21991396 0.00021533 -0.00025209 -0.00000005 VJAIP 1 Mu1.0003 Se1.026 In2.007 In2.005 0.25886462 -0.00002028 0.00006230 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.007 In2.005 0.23069654 -0.00008618 0.00011516 -0.00000001 VJAIP 1 Mu1.0002 Se1.027 In2.007 In2.005 0.26126874 -0.00014102 0.00018706 -0.00000003 VJAIP 1 Mu1.0001 Se1.028 In2.007 In2.005 0.24481065 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Mu1.0003 Se1.025 In2.007 In2.006 0.15879882 0.00019478 -0.00019339 -0.00000004 VJAIP 1 Mu1.0001 Se1.026 In2.007 In2.006 0.09428814 0.00051995 -0.00032401 -0.00000017 VJAIP 1 Mu1.0002 Se1.026 In2.007 In2.006 0.12486034 -0.00117196 0.00092793 -0.00000109 VJAIP 1 Mu1.0003 Se1.026 In2.007 In2.006 0.16381100 0.00172589 -0.00164180 -0.00000283 VJAIP 1 Mu1.0001 Se1.027 In2.007 In2.006 0.13564292 -0.00028504 0.00023667 -0.00000007 VJAIP 1 Mu1.0002 Se1.027 In2.007 In2.006 0.16621512 0.00081873 -0.00080053 -0.00000066 VJAIP 1 Mu1.0003 Se1.027 In2.007 In2.006 0.20516578 -0.00120981 0.00131263 -0.00000159 VJAIP 1 Mu1.0001 Se1.028 In2.007 In2.006 0.14975702 0.00012029 -0.00010477 -0.00000001 VJAIP 1 Mu1.0002 Se1.028 In2.007 In2.006 0.18032922 0.00012428 -0.00012633 -0.00000002 VJAIP 1 Mu1.0003 Se1.028 In2.007 In2.006 0.21927989 -0.00008887 0.00010131 -0.00000001 VJAIP 1 Mu1.0001 Se1.029 In2.007 In2.006 0.15498750 -0.00059633 0.00056943 -0.00000034 VJAIP 1 Mu1.0002 Se1.029 In2.007 In2.006 0.18555970 0.00156668 -0.00166513 -0.00000261 VJAIP 1 Mu1.0003 Se1.029 In2.007 In2.006 0.22451036 -0.00246410 0.00285175 -0.00000703 VJAIP 1 Mu1.0001 Se1.030 In2.007 In2.006 0.17408557 -0.00015991 0.00012805 -0.00000002 VJAIP 1 Mu1.0002 Se1.030 In2.007 In2.006 0.20465776 0.00010688 -0.00010687 -0.00000001 VJAIP 1 Mu1.0003 Se1.030 In2.007 In2.006 0.24360843 -0.00018730 0.00021187 -0.00000004 VJAIP 1 Mu1.0001 Se1.031 In2.007 In2.006 0.17698424 0.00022787 -0.00024112 -0.00000005 VJAIP 1 Mu1.0002 Se1.031 In2.007 In2.006 0.20755644 -0.00054588 0.00063845 -0.00000035 VJAIP 1 Mu1.0003 Se1.031 In2.007 In2.006 0.24650710 0.00094613 -0.00114824 -0.00000109 VJAIP 1 Mu1.0001 Se1.032 In2.007 In2.006 0.20696368 -0.00011966 0.00013285 -0.00000002 VJAIP 1 Mu1.0002 Se1.032 In2.007 In2.006 0.23753587 0.00026873 -0.00034188 -0.00000009 VJAIP 1 Mu1.0003 Se1.032 In2.007 In2.006 0.27648654 -0.00039709 0.00049413 -0.00000020 VJAIP 1 Mu1.0001 Se1.033 In2.007 In2.006 0.20910459 0.00036384 -0.00040455 -0.00000015 VJAIP 1 Mu1.0002 Se1.033 In2.007 In2.006 0.23967679 -0.00094157 0.00114221 -0.00000108 VJAIP 1 Mu1.0003 Se1.033 In2.007 In2.006 0.27862746 0.00082293 -0.00102511 -0.00000084 VJAIP 1 Mu1.0001 Se1.034 In2.007 In2.006 0.21600470 0.00003168 -0.00002472 0.00000000 VJAIP 1 Mu1.0002 Se1.034 In2.007 In2.006 0.24657689 0.00057811 -0.00071236 -0.00000041 VJAIP 1 Mu1.0003 Se1.034 In2.007 In2.006 0.28552756 -0.00087797 0.00110087 -0.00000097 VJAIP 1 Mu1.0001 Se1.035 In2.007 In2.006 0.22001787 0.00028655 -0.00034571 -0.00000010 VJAIP 1 Mu1.0002 Se1.035 In2.007 In2.006 0.25059007 -0.00066587 0.00084340 -0.00000056 VJAIP 1 Mu1.0003 Se1.035 In2.007 In2.006 0.28954073 0.00106909 -0.00138374 -0.00000148 VJAIP 1 Mu1.0001 Se1.036 In2.007 In2.006 0.24661059 -0.00011747 0.00013826 -0.00000002 VJAIP 1 Mu1.0002 Se1.036 In2.007 In2.006 0.27718279 0.00013413 -0.00017333 -0.00000002 VJAIP 1 Mu1.0001 Se1.037 In2.007 In2.006 0.27180469 -0.00011666 0.00013704 -0.00000002 VJAIP 1 Mu1.0001 Se1.038 In2.007 In2.006 0.27952364 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Mu1.0002 Se1.027 In2.007 In2.007 0.15234720 0.00064172 -0.00058215 -0.00000037 VJAIP 1 Mu1.0003 Se1.027 In2.007 In2.007 0.19129786 -0.00107013 0.00110471 -0.00000118 VJAIP 1 Mu1.0001 Se1.028 In2.007 In2.007 0.13588910 -0.00011055 0.00009324 -0.00000001 VJAIP 1 Mu1.0002 Se1.028 In2.007 In2.007 0.16646130 -0.00014141 0.00013392 -0.00000002 VJAIP 1 Mu1.0003 Se1.028 In2.007 In2.007 0.20541197 0.00024716 -0.00027617 -0.00000007 VJAIP 1 Mu1.0001 Se1.029 In2.007 In2.007 0.14111958 0.00038304 -0.00031563 -0.00000012 VJAIP 1 Mu1.0002 Se1.029 In2.007 In2.007 0.17169177 0.00121242 -0.00120690 -0.00000146 VJAIP 1 Mu1.0003 Se1.029 In2.007 In2.007 0.21064244 -0.00208356 0.00229976 -0.00000479 VJAIP 1 Mu1.0001 Se1.030 In2.007 In2.007 0.16021764 0.00026672 -0.00026590 -0.00000007 VJAIP 1 Mu1.0002 Se1.030 In2.007 In2.007 0.19078984 0.00029913 -0.00030604 -0.00000009 VJAIP 1 Mu1.0003 Se1.030 In2.007 In2.007 0.22974051 -0.00059458 0.00065421 -0.00000039 VJAIP 1 Mu1.0001 Se1.031 In2.007 In2.007 0.16311632 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0.00005720 -0.00007211 0.00000000 VJAIP 1 Mu1.0001 Se1.035 In2.008 In2.004 0.28749139 0.00120813 -0.00154041 -0.00000186 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.005 0.09086883 -0.00000196 -0.00000518 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In2.008 In2.005 0.12144103 0.00000098 -0.00000030 0.00000000 VJAIP 1 Mu1.0003 Se1.024 In2.008 In2.005 0.16039169 -0.00003581 0.00003395 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.005 0.12738292 -0.00011118 0.00008114 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In2.008 In2.005 0.15795511 -0.00014175 0.00013951 -0.00000002 VJAIP 1 Mu1.0003 Se1.025 In2.008 In2.005 0.19690578 -0.00015297 0.00015502 -0.00000002 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.005 0.13239510 0.00011413 -0.00010657 -0.00000001 VJAIP 1 Mu1.0002 Se1.026 In2.008 In2.005 0.16296730 0.00001713 -0.00001745 0.00000000 VJAIP 1 Mu1.0003 Se1.026 In2.008 In2.005 0.20191797 0.00001098 -0.00000205 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.005 0.17374988 -0.00004930 0.00005934 0.00000000 VJAIP 1 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0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.014 0.18636673 -0.00073056 0.00081251 -0.00000059 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.014 0.22531739 -0.00110014 0.00134075 -0.00000148 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.014 0.18349480 -0.00002961 0.00003671 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.014 0.21406700 -0.00053313 0.00063746 -0.00000034 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.014 0.25301766 -0.00115317 0.00138729 -0.00000160 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.014 0.21444543 -0.00006067 0.00005935 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.014 0.24501763 -0.00008270 -0.00001666 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.014 0.28396829 0.00146519 -0.00190513 -0.00000279 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.014 0.23055961 0.00012291 -0.00012474 -0.00000002 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.014 0.26113181 -0.00049757 0.00061924 -0.00000031 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.014 0.23134802 0.00017837 -0.00021024 -0.00000004 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.014 0.26192022 0.00048681 -0.00060986 -0.00000030 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.014 0.28050698 0.00001148 0.00001084 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.006 In1.014 0.28681144 0.00029930 -0.00036843 -0.00000011 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.08878874 0.00151106 -0.00086054 -0.00000130 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.015 0.11936093 -0.00110927 0.00083614 -0.00000093 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.015 0.15831160 0.00161988 -0.00145140 -0.00000235 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.14500064 -0.00034503 0.00033565 -0.00000012 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.015 0.17557284 0.00013955 -0.00017042 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.015 0.21452350 -0.00066829 0.00076610 -0.00000051 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.015 0.17270091 -0.00068821 0.00069060 -0.00000048 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.015 0.20327311 0.00048199 -0.00053854 -0.00000026 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.015 0.24222377 -0.00091544 0.00105817 -0.00000097 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.015 0.20365154 0.00138967 -0.00157730 -0.00000219 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.015 0.23422374 -0.00102326 0.00131735 -0.00000135 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.015 0.27317440 0.00130781 -0.00166573 -0.00000218 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.015 0.21976572 -0.00105127 0.00122498 -0.00000129 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.015 0.25033792 0.00080492 -0.00100600 -0.00000081 VJAIP 1 Mu1.0003 Se2.018 In2.006 In1.015 0.28928858 -0.00123849 0.00154231 -0.00000191 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.015 0.22055413 -0.00003485 0.00003717 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.015 0.25112633 0.00006929 -0.00007909 -0.00000001 VJAIP 1 Mu1.0003 Se2.019 In2.006 In1.015 0.29007699 0.00049935 -0.00062537 -0.00000031 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.015 0.26971310 -0.00206867 0.00264884 -0.00000548 VJAIP 1 Mu1.0001 Se2.021 In2.006 In1.015 0.27601755 -0.00131647 0.00167399 -0.00000220 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.03654878 0.00000609 -0.00000553 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.016 0.06712098 -0.00079350 0.00035982 -0.00000029 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.016 0.10607164 0.00006053 -0.00005822 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.09276068 0.00018657 -0.00011357 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.016 0.12333288 0.00009942 -0.00011297 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.016 0.16228355 0.00069183 -0.00065362 -0.00000045 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.016 0.12046095 0.00007802 -0.00005498 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.016 0.15103315 0.00035724 -0.00034719 -0.00000012 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.016 0.18998382 0.00034247 -0.00035767 -0.00000012 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.016 0.15141158 0.00004647 -0.00004484 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.016 0.18198378 -0.00077374 0.00091974 -0.00000071 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.016 0.22093445 0.00021090 -0.00023660 -0.00000005 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.016 0.16752576 0.00008918 -0.00008292 -0.00000001 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.016 0.19809796 0.00034913 -0.00043184 -0.00000015 VJAIP 1 Mu1.0003 Se2.018 In2.006 In1.016 0.23704863 0.00027968 -0.00031791 -0.00000009 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.016 0.16831417 -0.00011006 0.00010972 -0.00000001 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.016 0.19888637 -0.00028543 0.00033608 -0.00000010 VJAIP 1 Mu1.0003 Se2.019 In2.006 In1.016 0.23783704 -0.00052113 0.00060633 -0.00000032 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.016 0.21747314 0.00011165 -0.00012144 -0.00000001 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.016 0.24804533 0.00107604 -0.00147309 -0.00000159 VJAIP 1 Mu1.0003 Se2.020 In2.006 In1.016 0.28699600 0.00052641 -0.00065830 -0.00000035 VJAIP 1 Mu1.0001 Se2.021 In2.006 In1.016 0.22377760 0.00014472 -0.00013989 -0.00000002 VJAIP 1 Mu1.0002 Se2.021 In2.006 In1.016 0.25434979 0.00047857 -0.00072309 -0.00000035 VJAIP 1 Mu1.0003 Se2.021 In2.006 In1.016 0.29330046 0.00016543 -0.00017196 -0.00000003 VJAIP 1 Mu1.0001 Se2.022 In2.006 In1.016 0.26121735 -0.00008426 0.00011217 -0.00000001 VJAIP 1 Mu1.0002 Se2.022 In2.006 In1.016 0.29178954 0.00053969 -0.00073701 -0.00000040 VJAIP 1 Mu1.0001 Se2.023 In2.006 In1.016 0.26468614 0.00034862 -0.00043794 -0.00000015 VJAIP 1 Mu1.0002 Se2.023 In2.006 In1.016 0.29525834 -0.00045623 0.00067249 -0.00000031 VJAIP 1 Mu1.0001 Se2.024 In2.006 In1.016 0.29498324 -0.00012609 0.00017793 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 -0.00096593 0.00090660 0.00000581 0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.017 0.02960627 -0.00079738 0.00015957 -0.00000013 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.017 0.06855693 0.00084793 -0.00036571 -0.00000031 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.05524597 -0.00012906 0.00005926 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.017 0.08581817 0.00010718 -0.00007535 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.017 0.12476883 -0.00014914 0.00012723 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.08294624 -0.00039275 0.00021599 -0.00000008 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.017 0.11351844 0.00035826 -0.00026509 -0.00000009 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.017 0.15246911 -0.00040578 0.00035056 -0.00000014 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.017 0.11389687 0.00087255 -0.00064537 -0.00000056 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.017 0.14446907 -0.00071902 0.00067765 -0.00000049 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.017 0.18341974 0.00073311 -0.00076193 -0.00000056 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.017 0.13001105 -0.00062597 0.00050888 -0.00000032 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.017 0.16058325 0.00055448 -0.00054383 -0.00000030 VJAIP 1 Mu1.0003 Se2.018 In2.006 In1.017 0.19953392 -0.00061497 0.00064662 -0.00000040 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.017 0.13079946 -0.00003630 0.00003010 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.017 0.16137166 -0.00001857 0.00002390 0.00000000 VJAIP 1 Mu1.0003 Se2.019 In2.006 In1.017 0.20032233 0.00015039 -0.00015788 -0.00000002 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.017 0.17995843 -0.00122122 0.00126573 -0.00000155 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.017 0.21053062 0.00108376 -0.00127908 -0.00000139 VJAIP 1 Mu1.0003 Se2.020 In2.006 In1.017 0.24948129 -0.00123156 0.00147229 -0.00000181 VJAIP 1 Mu1.0001 Se2.021 In2.006 In1.017 0.18626288 -0.00079260 0.00081772 -0.00000065 VJAIP 1 Mu1.0002 Se2.021 In2.006 In1.017 0.21683508 0.00050103 -0.00061388 -0.00000031 VJAIP 1 Mu1.0003 Se2.021 In2.006 In1.017 0.25578575 -0.00048418 0.00059082 -0.00000029 VJAIP 1 Mu1.0001 Se2.022 In2.006 In1.017 0.22370264 0.00040336 -0.00045709 -0.00000018 VJAIP 1 Mu1.0002 Se2.022 In2.006 In1.017 0.25427483 -0.00031580 0.00036526 -0.00000012 VJAIP 1 Mu1.0003 Se2.022 In2.006 In1.017 0.29322550 0.00021944 -0.00026297 -0.00000006 VJAIP 1 Mu1.0001 Se2.023 In2.006 In1.017 0.22717143 0.00099198 -0.00116636 -0.00000116 VJAIP 1 Mu1.0002 Se2.023 In2.006 In1.017 0.25774363 -0.00086819 0.00110800 -0.00000096 VJAIP 1 Mu1.0003 Se2.023 In2.006 In1.017 0.29669429 0.00074573 -0.00094962 -0.00000071 VJAIP 1 Mu1.0001 Se2.024 In2.006 In1.017 0.25746853 -0.00058028 0.00071809 -0.00000042 VJAIP 1 Mu1.0002 Se2.024 In2.006 In1.017 0.28804073 0.00044480 -0.00058640 -0.00000026 VJAIP 1 Mu1.0001 Se2.025 In2.006 In1.017 0.27241768 0.00020522 -0.00027342 -0.00000006 VJAIP 1 Mu1.0001 Se2.026 In2.006 In1.017 0.28147983 0.00016604 -0.00022800 -0.00000004 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.009 0.27069414 -0.00017667 0.00025211 -0.00000004 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.010 0.23534764 0.00029443 -0.00039067 -0.00000012 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.010 0.26591983 -0.00060936 0.00077911 -0.00000047 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.010 0.29155954 0.00006396 -0.00009246 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.011 0.20706539 0.00012805 -0.00014133 -0.00000002 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.011 0.23763758 -0.00025657 0.00028432 -0.00000007 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.011 0.27658825 0.00001788 0.00002285 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.011 0.26327729 0.00022266 -0.00027982 -0.00000006 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.011 0.29384948 0.00017808 -0.00022558 -0.00000004 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.011 0.29097756 0.00005008 -0.00010339 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.012 0.17523035 0.00021741 -0.00020670 -0.00000004 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.012 0.20580255 -0.00013263 0.00014640 -0.00000002 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.012 0.24475321 0.00048941 -0.00065078 -0.00000032 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.012 0.23144225 -0.00000286 0.00001608 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.012 0.26201445 0.00004660 -0.00007200 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.012 0.25914252 -0.00006656 0.00007276 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.012 0.28971472 0.00020212 -0.00031470 -0.00000006 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.012 0.29009315 0.00031929 -0.00041546 -0.00000013 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.11571784 -0.00039234 0.00027783 -0.00000011 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.013 0.14629003 -0.00098465 0.00090958 -0.00000090 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.013 0.18524070 0.00185482 -0.00189217 -0.00000351 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.013 0.17192974 -0.00029435 0.00029439 -0.00000009 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.013 0.20250193 -0.00068021 0.00075475 -0.00000051 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.013 0.24145260 0.00040089 -0.00046632 -0.00000019 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.013 0.19963001 -0.00021545 0.00027876 -0.00000006 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.013 0.23020220 -0.00014518 0.00027104 -0.00000004 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.013 0.26915287 -0.00034222 0.00034375 -0.00000012 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.013 0.23058064 -0.00037597 0.00044199 -0.00000017 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.013 0.26115283 -0.00102559 0.00140640 -0.00000144 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.013 0.24669482 0.00007350 -0.00007303 -0.00000001 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.013 0.27726701 0.00028270 -0.00042372 -0.00000012 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.013 0.24748323 -0.00016500 0.00020333 -0.00000003 VJAIP 1 Mu1.0002 Se2.019 In2.007 In1.013 0.27805543 -0.00021901 0.00031090 -0.00000007 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.013 0.29664219 0.00013373 -0.00014927 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.08571471 -0.00034920 0.00018819 -0.00000007 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.014 0.11628690 -0.00038019 0.00027391 -0.00000010 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.014 0.15523757 0.00071677 -0.00064315 -0.00000046 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.14192661 -0.00003706 0.00002303 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.014 0.17249880 0.00002040 -0.00001912 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.014 0.21144947 0.00116546 -0.00129571 -0.00000151 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.014 0.16962688 0.00010142 -0.00009427 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.014 0.20019907 0.00051809 -0.00061552 -0.00000032 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.014 0.23914974 0.00108912 -0.00140756 -0.00000153 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.014 0.20057751 -0.00034425 0.00037289 -0.00000013 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.014 0.23114970 -0.00037843 0.00038323 -0.00000015 VJAIP 1 Mu1.0003 Se2.017 In2.007 In1.014 0.27010037 0.00095303 -0.00125976 -0.00000120 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.014 0.21669169 0.00008622 -0.00009084 -0.00000001 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.014 0.24726388 0.00012388 -0.00013157 -0.00000002 VJAIP 1 Mu1.0003 Se2.018 In2.007 In1.014 0.28621455 0.00025093 -0.00031271 -0.00000008 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.014 0.21748010 -0.00026926 0.00031251 -0.00000008 VJAIP 1 Mu1.0002 Se2.019 In2.007 In1.014 0.24805230 -0.00042842 0.00051493 -0.00000022 VJAIP 1 Mu1.0003 Se2.019 In2.007 In1.014 0.28700296 -0.00032019 0.00040418 -0.00000013 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.014 0.26663906 0.00039900 -0.00049343 -0.00000020 VJAIP 1 Mu1.0002 Se2.020 In2.007 In1.014 0.29721126 0.00076770 -0.00096149 -0.00000074 VJAIP 1 Mu1.0001 Se2.021 In2.007 In1.014 0.27294352 0.00017742 -0.00021828 -0.00000004 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.07492082 0.00077741 -0.00038778 -0.00000030 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.015 0.10549301 -0.00104866 0.00071144 -0.00000075 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.015 0.14444368 0.00113240 -0.00096357 -0.00000109 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.13113272 0.00035557 -0.00029425 -0.00000010 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.015 0.16170491 0.00011664 -0.00009898 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.015 0.20065558 0.00025727 -0.00027214 -0.00000007 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.015 0.15883299 0.00015686 -0.00019418 -0.00000003 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.015 0.18940519 0.00022481 -0.00017341 -0.00000004 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.015 0.22835585 -0.00010186 0.00006049 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.015 0.18978362 0.00079378 -0.00088101 -0.00000070 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.015 0.22035582 -0.00087544 0.00106855 -0.00000094 VJAIP 1 Mu1.0003 Se2.017 In2.007 In1.015 0.25930648 0.00099483 -0.00125941 -0.00000125 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.015 0.20589780 -0.00026711 0.00030496 -0.00000008 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.015 0.23647000 0.00078644 -0.00096031 -0.00000076 VJAIP 1 Mu1.0003 Se2.018 In2.007 In1.015 0.27542066 -0.00077221 0.00095368 -0.00000074 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.015 0.20668621 0.00026293 -0.00028237 -0.00000007 VJAIP 1 Mu1.0002 Se2.019 In2.007 In1.015 0.23725841 -0.00018030 0.00022462 -0.00000004 VJAIP 1 Mu1.0003 Se2.019 In2.007 In1.015 0.27620907 -0.00015138 0.00018611 -0.00000003 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.015 0.25584517 -0.00053811 0.00066387 -0.00000036 VJAIP 1 Mu1.0002 Se2.020 In2.007 In1.015 0.28641737 0.00125043 -0.00162251 -0.00000203 VJAIP 1 Mu1.0001 Se2.021 In2.007 In1.015 0.26214963 -0.00055990 0.00068407 -0.00000038 VJAIP 1 Mu1.0002 Se2.021 In2.007 In1.015 0.29272183 0.00084269 -0.00112724 -0.00000095 VJAIP 1 Mu1.0001 Se2.022 In2.007 In1.015 0.29958938 -0.00089515 0.00116244 -0.00000104 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.016 0.02268086 -0.00008654 0.00001229 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.016 0.05325306 -0.00043639 0.00016955 -0.00000007 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.016 0.09220372 0.00063438 -0.00037320 -0.00000024 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.016 0.07889276 -0.00017532 0.00009553 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.016 0.10946496 -0.00038693 0.00027650 -0.00000011 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.016 0.14841562 0.00003514 -0.00002342 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.016 0.10659303 -0.00017161 0.00013460 -0.00000002 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.016 0.13716523 -0.00021880 0.00025371 -0.00000006 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.016 0.17611589 -0.00045444 0.00045445 -0.00000021 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.016 0.13754366 -0.00006461 0.00005596 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.016 0.16811586 -0.00039457 0.00048736 -0.00000019 VJAIP 1 Mu1.0003 Se2.017 In2.007 In1.016 0.20706653 0.00057247 -0.00062624 -0.00000036 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.016 0.15365784 -0.00003360 0.00003942 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.016 0.18423004 0.00013839 -0.00017192 -0.00000002 VJAIP 1 Mu1.0003 Se2.018 In2.007 In1.016 0.22318071 -0.00021187 0.00024241 -0.00000005 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.016 0.15444625 0.00000148 -0.00000179 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.007 In1.016 0.18501845 -0.00001283 0.00002685 0.00000000 VJAIP 1 Mu1.0003 Se2.019 In2.007 In1.016 0.22396912 0.00033708 -0.00038602 -0.00000013 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.016 0.20360522 -0.00010998 0.00013624 -0.00000001 VJAIP 1 Mu1.0002 Se2.020 In2.007 In1.016 0.23417741 0.00013689 -0.00023020 -0.00000003 VJAIP 1 Mu1.0003 Se2.020 In2.007 In1.016 0.27312808 -0.00098804 0.00124187 -0.00000123 VJAIP 1 Mu1.0001 Se2.021 In2.007 In1.016 0.20990967 -0.00006256 0.00009797 -0.00000001 VJAIP 1 Mu1.0002 Se2.021 In2.007 In1.016 0.24048187 0.00005809 -0.00014587 -0.00000001 VJAIP 1 Mu1.0003 Se2.021 In2.007 In1.016 0.27943254 0.00021262 -0.00021537 -0.00000005 VJAIP 1 Mu1.0001 Se2.022 In2.007 In1.016 0.24734943 0.00012889 -0.00016276 -0.00000002 VJAIP 1 Mu1.0002 Se2.022 In2.007 In1.016 0.27792162 0.00024414 -0.00037478 -0.00000009 VJAIP 1 Mu1.0001 Se2.023 In2.007 In1.016 0.25081822 -0.00022296 0.00027137 -0.00000006 VJAIP 1 Mu1.0002 Se2.023 In2.007 In1.016 0.28139042 -0.00079948 0.00106802 -0.00000085 VJAIP 1 Mu1.0001 Se2.024 In2.007 In1.016 0.28111532 0.00017037 -0.00020107 -0.00000003 VJAIP 1 Mu1.0001 Se2.025 In2.007 In1.016 0.29606447 -0.00017205 0.00023307 -0.00000004 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 -0.01483385 0.00054800 0.00005561 0.00000003 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.017 0.01573835 -0.00068372 0.00007495 -0.00000005 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.017 0.05468901 0.00070749 -0.00025414 -0.00000018 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.017 0.04137805 0.00009539 -0.00002847 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.017 0.07195025 -0.00008761 0.00004576 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.017 0.11090091 0.00013045 -0.00009224 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.017 0.06907832 0.00006785 -0.00004916 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.017 0.09965052 0.00013029 -0.00004963 -0.00000001 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.017 0.13860118 -0.00020022 0.00013487 -0.00000003 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.017 0.10002895 0.00054680 -0.00037096 -0.00000020 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.017 0.13060115 -0.00060168 0.00052731 -0.00000032 VJAIP 1 Mu1.0003 Se2.017 In2.007 In1.017 0.16955181 0.00056765 -0.00057673 -0.00000033 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.017 0.11614313 -0.00025512 0.00018650 -0.00000005 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.017 0.14671533 0.00045787 -0.00041228 -0.00000019 VJAIP 1 Mu1.0003 Se2.018 In2.007 In1.017 0.18566599 -0.00051485 0.00052185 -0.00000027 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.017 0.11693154 0.00017823 -0.00012313 -0.00000002 VJAIP 1 Mu1.0002 Se2.019 In2.007 In1.017 0.14750374 -0.00009485 0.00008490 -0.00000001 VJAIP 1 Mu1.0003 Se2.019 In2.007 In1.017 0.18645440 0.00003769 -0.00003761 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.017 0.16609051 -0.00042513 0.00040871 -0.00000017 VJAIP 1 Mu1.0002 Se2.020 In2.007 In1.017 0.19666270 0.00074845 -0.00082423 -0.00000062 VJAIP 1 Mu1.0003 Se2.020 In2.007 In1.017 0.23561337 -0.00083352 0.00097514 -0.00000081 VJAIP 1 Mu1.0001 Se2.021 In2.007 In1.017 0.17239496 -0.00062820 0.00060412 -0.00000038 VJAIP 1 Mu1.0002 Se2.021 In2.007 In1.017 0.20296716 0.00051452 -0.00058225 -0.00000030 VJAIP 1 Mu1.0003 Se2.021 In2.007 In1.017 0.24191782 -0.00030108 0.00035563 -0.00000011 VJAIP 1 Mu1.0001 Se2.022 In2.007 In1.017 0.20983471 -0.00058855 0.00065467 -0.00000039 VJAIP 1 Mu1.0002 Se2.022 In2.007 In1.017 0.24040691 -0.00002683 -0.00000080 0.00000000 VJAIP 1 Mu1.0003 Se2.022 In2.007 In1.017 0.27935758 0.00044518 -0.00053091 -0.00000024 VJAIP 1 Mu1.0001 Se2.023 In2.007 In1.017 0.21330351 0.00026018 -0.00030098 -0.00000008 VJAIP 1 Mu1.0002 Se2.023 In2.007 In1.017 0.24387571 -0.00065877 0.00081509 -0.00000054 VJAIP 1 Mu1.0003 Se2.023 In2.007 In1.017 0.28282637 0.00103798 -0.00129243 -0.00000134 VJAIP 1 Mu1.0001 Se2.024 In2.007 In1.017 0.24360061 -0.00044790 0.00051687 -0.00000023 VJAIP 1 Mu1.0002 Se2.024 In2.007 In1.017 0.27417281 0.00041786 -0.00053263 -0.00000022 VJAIP 1 Mu1.0001 Se2.025 In2.007 In1.017 0.25854976 0.00057594 -0.00073241 -0.00000042 VJAIP 1 Mu1.0002 Se2.025 In2.007 In1.017 0.28912196 -0.00043071 0.00064304 -0.00000028 VJAIP 1 Mu1.0001 Se2.026 In2.007 In1.017 0.26761191 -0.00003935 0.00001611 0.00000000 VJAIP 1 Mu1.0002 Se2.026 In2.007 In1.017 0.29818411 -0.00005243 0.00010654 -0.00000001 VJAIP 1 Mu1.0001 Se2.027 In2.007 In1.017 0.28945109 -0.00060679 0.00083884 -0.00000051 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.009 0.21374748 -0.00029773 0.00032190 -0.00000010 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.009 0.24431968 0.00001199 -0.00000790 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.009 0.28327034 0.00040735 -0.00050126 -0.00000020 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.009 0.26995938 0.00050776 -0.00061851 -0.00000031 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.009 0.29765965 -0.00037818 0.00048239 -0.00000018 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.010 0.17840098 -0.00030315 0.00031610 -0.00000010 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.010 0.20897317 0.00006246 -0.00006817 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.010 0.24792384 0.00019057 -0.00021566 -0.00000004 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.010 0.23461288 0.00028678 -0.00033337 -0.00000010 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.010 0.26518508 -0.00003448 0.00004154 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.010 0.26231315 -0.00008171 0.00009495 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.010 0.29288535 -0.00000007 -0.00000119 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.010 0.29326378 -0.00031113 0.00041480 -0.00000013 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.011 0.15011873 -0.00039992 0.00034509 -0.00000014 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.011 0.18069092 0.00033419 -0.00033290 -0.00000011 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.011 0.21964159 -0.00034572 0.00038149 -0.00000013 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.011 0.20633063 0.00044686 -0.00048988 -0.00000022 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.011 0.23690283 -0.00050094 0.00057960 -0.00000029 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.011 0.27585349 0.00056271 -0.00067194 -0.00000038 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.011 0.23403090 -0.00023365 0.00026725 -0.00000006 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.011 0.26460310 -0.00033144 0.00040280 -0.00000013 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.011 0.26498153 -0.00040989 0.00049261 -0.00000020 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.011 0.29555373 0.00016496 -0.00020085 -0.00000003 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.011 0.28109571 -0.00054840 0.00067939 -0.00000037 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.011 0.28188412 0.00053175 -0.00067498 -0.00000036 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 0.11828369 -0.00026184 0.00019299 -0.00000005 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.012 0.14885589 0.00020014 -0.00018619 -0.00000004 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.012 0.18780656 -0.00017483 0.00016203 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.012 0.17449560 0.00006887 -0.00005849 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.012 0.20506779 -0.00020341 0.00022990 -0.00000005 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.012 0.24401846 0.00012855 -0.00014598 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.012 0.20219587 -0.00002890 0.00001668 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.012 0.23276806 -0.00008904 0.00010347 -0.00000001 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.012 0.27171873 -0.00001972 0.00002731 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.012 0.23314650 -0.00018193 0.00022361 -0.00000004 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.012 0.26371869 0.00012050 -0.00015838 -0.00000002 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.012 0.24926068 0.00003734 -0.00005685 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.012 0.27983287 -0.00011618 0.00015319 -0.00000002 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.012 0.25004909 0.00003487 -0.00004090 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.012 0.28062128 0.00004881 -0.00006301 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.012 0.29920805 0.00033677 -0.00043894 -0.00000015 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.05877118 -0.00058068 0.00023029 -0.00000013 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.013 0.08934337 0.00012662 -0.00007355 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.013 0.12829404 -0.00060780 0.00045274 -0.00000028 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.11498308 -0.00046954 0.00032390 -0.00000015 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.013 0.14555528 -0.00008939 0.00008157 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.013 0.18450594 0.00105072 -0.00104472 -0.00000110 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.013 0.14268335 -0.00012876 0.00011109 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.013 0.17325555 -0.00008854 0.00009390 -0.00000001 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.013 0.21220621 0.00075574 -0.00082792 -0.00000063 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.013 0.17363398 -0.00063628 0.00063507 -0.00000040 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.013 0.20420618 0.00008366 -0.00010047 -0.00000001 VJAIP 1 Mu1.0003 Se2.017 In2.008 In1.013 0.24315684 -0.00020026 0.00022474 -0.00000005 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.013 0.18974816 0.00009672 -0.00009618 -0.00000001 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.013 0.22032036 -0.00024076 0.00029796 -0.00000007 VJAIP 1 Mu1.0003 Se2.018 In2.008 In1.013 0.25927102 0.00075448 -0.00090842 -0.00000069 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.013 0.19053657 -0.00040154 0.00042543 -0.00000017 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.013 0.22110877 -0.00026667 0.00034763 -0.00000009 VJAIP 1 Mu1.0003 Se2.019 In2.008 In1.013 0.26005943 -0.00011653 0.00014037 -0.00000002 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.013 0.23969553 0.00028509 -0.00034922 -0.00000010 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.013 0.27026773 -0.00020161 0.00028097 -0.00000006 VJAIP 1 Mu1.0001 Se2.021 In2.008 In1.013 0.24599999 0.00004138 -0.00005333 0.00000000 VJAIP 1 Mu1.0002 Se2.021 In2.008 In1.013 0.27657219 -0.00025333 0.00034762 -0.00000009 VJAIP 1 Mu1.0001 Se2.022 In2.008 In1.013 0.28343974 0.00117036 -0.00151064 -0.00000177 VJAIP 1 Mu1.0001 Se2.023 In2.008 In1.013 0.28690854 -0.00066082 0.00083942 -0.00000055 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.014 0.02876805 -0.00003495 0.00000880 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.014 0.05934024 0.00043048 -0.00016700 -0.00000007 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.014 0.09829091 0.00082266 -0.00050121 -0.00000041 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.014 0.08497995 -0.00059116 0.00032530 -0.00000019 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.014 0.11555215 -0.00072185 0.00051337 -0.00000037 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.014 0.15450281 -0.00120519 0.00105334 -0.00000127 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.014 0.11268022 -0.00038259 0.00027295 -0.00000010 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.014 0.14325242 -0.00057741 0.00049695 -0.00000029 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.014 0.18220308 -0.00089234 0.00088078 -0.00000079 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.014 0.14363085 -0.00023170 0.00020200 -0.00000005 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.014 0.17420305 0.00018901 -0.00018113 -0.00000003 VJAIP 1 Mu1.0003 Se2.017 In2.008 In1.014 0.21315371 0.00038776 -0.00042839 -0.00000017 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.014 0.15974503 -0.00045816 0.00041184 -0.00000019 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.014 0.19031723 -0.00043157 0.00044106 -0.00000019 VJAIP 1 Mu1.0003 Se2.018 In2.008 In1.014 0.22926789 -0.00060956 0.00067562 -0.00000041 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.014 0.16053344 -0.00002900 0.00002438 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.014 0.19110564 0.00050076 -0.00054027 -0.00000027 VJAIP 1 Mu1.0003 Se2.019 In2.008 In1.014 0.23005630 0.00123480 -0.00140754 -0.00000174 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.014 0.20969241 -0.00050235 0.00054658 -0.00000027 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.014 0.24026460 -0.00118393 0.00138751 -0.00000164 VJAIP 1 Mu1.0003 Se2.020 In2.008 In1.014 0.27921527 -0.00209852 0.00258128 -0.00000542 VJAIP 1 Mu1.0001 Se2.021 In2.008 In1.014 0.21599686 -0.00020167 0.00022420 -0.00000005 VJAIP 1 Mu1.0002 Se2.021 In2.008 In1.014 0.24656906 -0.00012810 0.00015452 -0.00000002 VJAIP 1 Mu1.0003 Se2.021 In2.008 In1.014 0.28551972 0.00015619 -0.00018234 -0.00000003 VJAIP 1 Mu1.0001 Se2.022 In2.008 In1.014 0.25343661 0.00086921 -0.00102892 -0.00000089 VJAIP 1 Mu1.0002 Se2.022 In2.008 In1.014 0.28400881 -0.00014711 0.00022820 -0.00000003 VJAIP 1 Mu1.0001 Se2.023 In2.008 In1.014 0.25690541 -0.00057867 0.00070875 -0.00000041 VJAIP 1 Mu1.0002 Se2.023 In2.008 In1.014 0.28747761 -0.00054752 0.00070120 -0.00000038 VJAIP 1 Mu1.0001 Se2.024 In2.008 In1.014 0.28720251 0.00019039 -0.00025273 -0.00000005 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.015 0.01797416 -0.00110539 0.00013474 -0.00000015 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.015 0.04854635 0.00036206 -0.00011612 -0.00000004 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.015 0.08749702 -0.00003073 0.00001911 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.07418606 0.00081111 -0.00039463 -0.00000032 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.015 0.10475826 -0.00028080 0.00018567 -0.00000005 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.015 0.14370892 -0.00034486 0.00028222 -0.00000010 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.015 0.10188633 0.00089834 -0.00057604 -0.00000052 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.015 0.13245853 -0.00031154 0.00025521 -0.00000008 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.015 0.17140919 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Mu1.0003 Se2.020 In2.008 In1.015 0.26842138 -0.00026691 0.00030454 -0.00000008 VJAIP 1 Mu1.0001 Se2.021 In2.008 In1.015 0.20520297 0.00096440 -0.00107419 -0.00000104 VJAIP 1 Mu1.0002 Se2.021 In2.008 In1.015 0.23577517 -0.00015073 0.00018985 -0.00000003 VJAIP 1 Mu1.0003 Se2.021 In2.008 In1.015 0.27472583 0.00036369 -0.00045728 -0.00000017 VJAIP 1 Mu1.0001 Se2.022 In2.008 In1.015 0.24264272 -0.00182399 0.00218238 -0.00000398 VJAIP 1 Mu1.0002 Se2.022 In2.008 In1.015 0.27321492 0.00042358 -0.00055848 -0.00000024 VJAIP 1 Mu1.0001 Se2.023 In2.008 In1.015 0.24611152 -0.00085970 0.00105186 -0.00000090 VJAIP 1 Mu1.0002 Se2.023 In2.008 In1.015 0.27668372 0.00020085 -0.00026995 -0.00000005 VJAIP 1 Mu1.0001 Se2.024 In2.008 In1.015 0.27640862 0.00024908 -0.00033203 -0.00000008 VJAIP 1 Mu1.0001 Se2.025 In2.008 In1.015 0.29135777 0.00059299 -0.00075148 -0.00000045 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.016 -0.03426580 -0.00027998 -0.00006588 0.00000002 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.016 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VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.016 0.12728338 0.00000815 0.00000842 0.00000000 VJAIP 1 Mu1.0003 Se2.018 In2.008 In1.016 0.16623405 0.00049614 -0.00045663 -0.00000023 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.016 0.09749960 -0.00014142 0.00009174 -0.00000001 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.016 0.12807179 -0.00032215 0.00027698 -0.00000009 VJAIP 1 Mu1.0003 Se2.019 In2.008 In1.016 0.16702246 -0.00041815 0.00039108 -0.00000016 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.016 0.14665856 0.00025794 -0.00022886 -0.00000006 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.016 0.17723076 0.00024680 -0.00022783 -0.00000006 VJAIP 1 Mu1.0003 Se2.020 In2.008 In1.016 0.21618142 0.00127410 -0.00138879 -0.00000177 VJAIP 1 Mu1.0001 Se2.021 In2.008 In1.016 0.15296302 -0.00017620 0.00015576 -0.00000003 VJAIP 1 Mu1.0002 Se2.021 In2.008 In1.016 0.18353521 -0.00007773 0.00009657 -0.00000001 VJAIP 1 Mu1.0003 Se2.021 In2.008 In1.016 0.22248588 0.00000960 -0.00001425 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.008 In1.016 0.19040277 0.00053840 -0.00059056 -0.00000032 VJAIP 1 Mu1.0002 Se2.022 In2.008 In1.016 0.22097496 0.00040270 -0.00052211 -0.00000021 VJAIP 1 Mu1.0003 Se2.022 In2.008 In1.016 0.25992563 -0.00001936 0.00001112 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.008 In1.016 0.19387156 -0.00038756 0.00041165 -0.00000016 VJAIP 1 Mu1.0002 Se2.023 In2.008 In1.016 0.22444376 0.00033151 -0.00040087 -0.00000013 VJAIP 1 Mu1.0003 Se2.023 In2.008 In1.016 0.26339443 0.00064067 -0.00077456 -0.00000050 VJAIP 1 Mu1.0001 Se2.024 In2.008 In1.016 0.22416866 0.00012928 -0.00015314 -0.00000002 VJAIP 1 Mu1.0002 Se2.024 In2.008 In1.016 0.25474086 -0.00010563 0.00015576 -0.00000002 VJAIP 1 Mu1.0003 Se2.024 In2.008 In1.016 0.29369152 -0.00016654 0.00020080 -0.00000003 VJAIP 1 Mu1.0001 Se2.025 In2.008 In1.016 0.23911782 -0.00018101 0.00022210 -0.00000004 VJAIP 1 Mu1.0002 Se2.025 In2.008 In1.016 0.26969001 -0.00009488 0.00016633 -0.00000002 VJAIP 1 Mu1.0001 Se2.026 In2.008 In1.016 0.24817996 0.00014908 -0.00019912 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In1.017 0.04308229 -0.00039359 0.00011604 -0.00000005 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.017 0.07365449 0.00014771 -0.00007162 -0.00000001 VJAIP 1 Mu1.0003 Se2.017 In2.008 In1.017 0.11260516 -0.00014257 0.00010231 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.017 0.05919647 0.00071679 -0.00028228 -0.00000020 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.017 0.08976867 -0.00019564 0.00011897 -0.00000002 VJAIP 1 Mu1.0003 Se2.018 In2.008 In1.017 0.12871934 0.00013108 -0.00009748 -0.00000001 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.017 0.05998488 0.00017005 -0.00006943 -0.00000001 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.017 0.09055708 -0.00012725 0.00008149 -0.00000001 VJAIP 1 Mu1.0003 Se2.019 In2.008 In1.017 0.12950775 0.00016115 -0.00012590 -0.00000002 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.017 0.10914385 0.00122149 -0.00083912 -0.00000102 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.017 0.13971604 -0.00038639 0.00032835 -0.00000013 VJAIP 1 Mu1.0003 Se2.020 In2.008 In1.017 0.17866671 0.00015080 -0.00015163 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In2.008 In1.017 0.25617681 0.00013740 -0.00016718 -0.00000002 VJAIP 1 Mu1.0001 Se2.025 In2.008 In1.017 0.20160310 0.00028869 -0.00030711 -0.00000009 VJAIP 1 Mu1.0002 Se2.025 In2.008 In1.017 0.23217530 -0.00016424 0.00020910 -0.00000003 VJAIP 1 Mu1.0003 Se2.025 In2.008 In1.017 0.27112597 0.00001138 -0.00001293 0.00000000 VJAIP 1 Mu1.0001 Se2.026 In2.008 In1.017 0.21066525 -0.00030709 0.00034441 -0.00000011 VJAIP 1 Mu1.0002 Se2.026 In2.008 In1.017 0.24123745 0.00020198 -0.00027256 -0.00000006 VJAIP 1 Mu1.0003 Se2.026 In2.008 In1.017 0.28018811 -0.00021480 0.00026172 -0.00000006 VJAIP 1 Mu1.0001 Se2.027 In2.008 In1.017 0.23250443 -0.00011554 0.00012890 -0.00000001 VJAIP 1 Mu1.0002 Se2.027 In2.008 In1.017 0.26307663 0.00008812 -0.00010944 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.009 0.19738767 0.00009649 -0.00010776 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.009 0.22795986 0.00001563 -0.00000778 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.009 0.26691053 0.00015436 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Se2.017 In2.009 In1.010 0.27690397 -0.00003389 0.00005190 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.010 0.29301815 0.00025157 -0.00032644 -0.00000008 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.010 0.29380656 -0.00010405 0.00013067 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.011 0.13375891 0.00008023 -0.00006279 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.011 0.16433111 0.00011159 -0.00009546 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.011 0.20328177 -0.00012427 0.00012901 -0.00000002 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.011 0.18997081 -0.00024902 0.00025916 -0.00000006 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.011 0.22054301 -0.00027998 0.00033026 -0.00000009 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.011 0.25949368 0.00051396 -0.00063134 -0.00000032 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.011 0.21767108 0.00000518 0.00001757 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.011 0.24824328 -0.00002489 0.00006664 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.011 0.28719395 0.00024743 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In2.009 In1.012 0.22765864 0.00043510 -0.00044822 -0.00000020 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.012 0.18583605 0.00003547 -0.00002503 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.012 0.21640825 -0.00004070 0.00006558 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.012 0.25535891 0.00011506 0.00001020 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.012 0.21678668 -0.00006599 0.00007123 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.012 0.24735888 -0.00002939 0.00004143 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.012 0.28630954 -0.00002410 0.00001556 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.012 0.23290086 0.00004331 -0.00005117 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.012 0.26347306 -0.00002545 0.00005254 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.012 0.23368927 -0.00001347 0.00001672 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.012 0.26426147 -0.00004244 0.00005833 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.012 0.28284824 -0.00002313 0.00004025 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In2.006 In1.014 0.16983445 0.00088845 -0.00083079 -0.00000074 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.014 0.14378706 -0.00077749 0.00070091 -0.00000054 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.014 0.21118923 -0.00063793 0.00063462 -0.00000040 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.014 0.15790116 0.00016809 -0.00013604 -0.00000002 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.014 0.22530333 0.00013679 -0.00021581 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.014 0.16313164 -0.00153137 0.00150130 -0.00000230 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.014 0.23053381 -0.00092669 0.00107613 -0.00000100 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.014 0.18222970 -0.00012308 0.00014194 -0.00000002 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.014 0.24963187 -0.00002568 -0.00001527 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.014 0.18512838 0.00069421 -0.00073667 -0.00000051 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.014 0.25253055 0.00024922 -0.00030123 -0.00000008 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.014 0.21510781 -0.00056175 0.00068182 -0.00000038 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.014 0.28250998 -0.00011211 0.00001052 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.014 0.21724873 -0.00097306 0.00111576 -0.00000109 VJAIP 2 Mu2.0002 Se1.033 In2.006 In1.014 0.28465090 0.00149027 -0.00190206 -0.00000283 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.014 0.22414884 -0.00060768 0.00072269 -0.00000044 VJAIP 2 Mu2.0002 Se1.034 In2.006 In1.014 0.29155101 -0.00014732 0.00019952 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.014 0.22816201 0.00106797 -0.00129899 -0.00000139 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.014 0.29556418 0.00015369 -0.00015350 -0.00000002 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.014 0.25475473 -0.00016685 0.00014364 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.014 0.27994883 0.00052994 -0.00066218 -0.00000035 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.014 0.28766778 -0.00074774 0.00094229 -0.00000070 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.015 0.05011212 -0.00004082 0.00001143 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.015 0.11751429 0.00095578 -0.00068351 -0.00000065 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.015 0.08662620 0.00029530 -0.00016806 -0.00000005 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.15402837 0.00029335 -0.00024215 -0.00000007 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.09163839 -0.00015820 0.00010068 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.015 0.15904056 0.00207346 -0.00195472 -0.00000405 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.015 0.13299317 0.00004530 -0.00005503 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.015 0.20039534 -0.00119506 0.00133657 -0.00000160 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.015 0.14710727 0.00027737 -0.00024738 -0.00000007 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.015 0.21450944 -0.00082197 0.00092350 -0.00000076 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.015 0.15233775 0.00019708 -0.00018235 -0.00000004 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.015 0.21973992 -0.00310640 0.00355733 -0.00001105 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.015 0.17143582 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Mu2.0001 Se1.036 In2.006 In1.015 0.24396084 0.00007867 -0.00005141 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.015 0.26915494 0.00007782 -0.00005904 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.015 0.27687389 -0.00013022 0.00016375 -0.00000002 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.015 0.29562449 0.00007461 -0.00005262 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.016 -0.00212784 -0.00021478 -0.00000291 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.016 0.06527433 0.00062278 -0.00025097 -0.00000016 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.016 0.03438625 -0.00066588 0.00015621 -0.00000010 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.016 0.10178842 0.00020289 -0.00012854 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.016 0.03939843 -0.00028102 0.00007425 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.016 0.10680060 0.00127487 -0.00086573 -0.00000110 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.016 0.08075321 0.00032713 -0.00017325 -0.00000006 VJAIP 2 Mu2.0002 Se1.027 In2.006 In1.016 0.14815538 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Mu2.0002 Se1.033 In2.006 In1.016 0.22161706 0.00053296 -0.00062079 -0.00000033 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.016 0.16111499 0.00006274 -0.00008096 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.006 In1.016 0.22851716 -0.00062716 0.00075169 -0.00000047 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.016 0.16512816 -0.00052449 0.00049580 -0.00000026 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.016 0.23253033 0.00095198 -0.00108831 -0.00000104 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.016 0.19172088 0.00024340 -0.00020973 -0.00000005 VJAIP 2 Mu2.0002 Se1.036 In2.006 In1.016 0.25912305 -0.00081920 0.00090590 -0.00000074 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.016 0.21691498 0.00012713 -0.00010960 -0.00000001 VJAIP 2 Mu2.0002 Se1.037 In2.006 In1.016 0.28431715 0.00031416 -0.00038476 -0.00000012 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.016 0.22463394 0.00029444 -0.00035529 -0.00000010 VJAIP 2 Mu2.0002 Se1.038 In2.006 In1.016 0.29203610 0.00072351 -0.00094527 -0.00000068 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.016 0.24338454 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Mu2.0001 Se1.028 In2.006 In1.017 0.05735261 0.00012807 -0.00005031 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.006 In1.017 0.12475478 -0.00063648 0.00047591 -0.00000030 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.017 0.06258308 0.00031535 -0.00013007 -0.00000004 VJAIP 2 Mu2.0002 Se1.029 In2.006 In1.017 0.12998525 -0.00209937 0.00165869 -0.00000348 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.08168115 -0.00007609 0.00005604 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.14908332 0.00030658 -0.00032712 -0.00000010 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.08457982 -0.00010729 0.00006041 -0.00000001 VJAIP 2 Mu2.0002 Se1.031 In2.006 In1.017 0.15198199 0.00067741 -0.00063049 -0.00000043 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.11455926 0.00004165 -0.00004724 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.006 In1.017 0.18196143 -0.00025237 0.00031909 -0.00000008 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.11670018 -0.00003965 0.00002896 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.006 In1.017 0.18410234 0.00041073 -0.00045862 -0.00000019 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.12360028 0.00009369 -0.00005924 -0.00000001 VJAIP 2 Mu2.0002 Se1.034 In2.006 In1.017 0.19100245 -0.00112504 0.00112611 -0.00000127 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.12761345 -0.00017884 0.00014088 -0.00000003 VJAIP 2 Mu2.0002 Se1.035 In2.006 In1.017 0.19501562 0.00073883 -0.00080246 -0.00000059 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.15420617 0.00012538 -0.00009259 -0.00000001 VJAIP 2 Mu2.0002 Se1.036 In2.006 In1.017 0.22160834 -0.00066384 0.00069876 -0.00000046 VJAIP 2 Mu2.0001 Se1.037 In2.006 In1.017 0.17940027 -0.00000709 0.00002120 0.00000000 VJAIP 2 Mu2.0002 Se1.037 In2.006 In1.017 0.24680244 -0.00004720 0.00006016 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.006 In1.017 0.18711922 0.00002788 -0.00004840 0.00000000 VJAIP 2 Mu2.0002 Se1.038 In2.006 In1.017 0.25452139 0.00007943 -0.00008334 -0.00000001 VJAIP 2 Mu2.0001 Se1.039 In2.006 In1.017 0.20586983 -0.00001094 0.00001952 0.00000000 VJAIP 2 Mu2.0002 Se1.039 In2.006 In1.017 0.27327200 0.00014689 -0.00018912 -0.00000003 VJAIP 2 Mu2.0001 Se1.040 In2.006 In1.017 0.22646169 0.00010862 -0.00009358 -0.00000001 VJAIP 2 Mu2.0002 Se1.040 In2.006 In1.017 0.29386386 -0.00055098 0.00068905 -0.00000038 VJAIP 2 Mu2.0001 Se1.041 In2.006 In1.017 0.24134493 0.00005097 -0.00009122 0.00000000 VJAIP 2 Mu2.0001 Se1.042 In2.006 In1.017 0.24882391 0.00018552 -0.00018755 -0.00000003 VJAIP 2 Mu2.0001 Se1.043 In2.006 In1.017 0.26733520 0.00010709 -0.00014481 -0.00000002 VJAIP 2 Mu2.0001 Se1.044 In2.006 In1.017 0.27319649 -0.00018153 0.00023633 -0.00000004 VJAIP 2 Mu2.0001 Se1.045 In2.006 In1.017 0.29220300 -0.00025328 0.00037474 -0.00000009 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.009 0.23201752 -0.00041123 0.00048011 -0.00000020 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.009 0.29941969 -0.00114676 0.00144083 -0.00000165 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.009 0.26853161 0.00005381 -0.00012058 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.009 0.27354379 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Mu2.0001 Se1.026 In2.007 In1.011 0.20991504 0.00024968 -0.00028716 -0.00000007 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.011 0.27731721 -0.00028851 0.00043801 -0.00000013 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.011 0.25126982 -0.00016599 0.00017495 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.011 0.26538392 0.00033684 -0.00039721 -0.00000013 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.011 0.27061440 -0.00026148 0.00032531 -0.00000009 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.011 0.28971246 0.00019867 -0.00024228 -0.00000005 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.011 0.29261114 0.00020739 -0.00026549 -0.00000006 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.012 0.13655373 -0.00004041 0.00004075 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.012 0.20395590 -0.00019618 0.00018519 -0.00000004 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.012 0.17306782 0.00041659 -0.00038381 -0.00000016 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.012 0.24046999 0.00064489 -0.00078276 -0.00000050 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.012 0.17808000 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Mu2.0002 Se1.024 In2.007 In1.013 0.14444338 0.00208671 -0.00176009 -0.00000367 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.013 0.11355530 0.00019066 -0.00013937 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.013 0.18095747 -0.00036250 0.00033883 -0.00000012 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.11856749 0.00131302 -0.00098731 -0.00000130 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.18596966 0.00466839 -0.00476548 -0.00002225 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.15992227 -0.00069259 0.00067602 -0.00000047 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.013 0.22732444 -0.00246734 0.00285656 -0.00000705 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.17403637 0.00028403 -0.00029867 -0.00000008 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.013 0.24143854 0.00077721 -0.00096729 -0.00000075 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.17926685 -0.00155160 0.00159031 -0.00000247 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.013 0.24666902 -0.00575378 0.00685705 -0.00003945 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.19836491 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Mu2.0002 Se1.024 In2.007 In1.014 0.11444025 0.00076200 -0.00054165 -0.00000041 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.08355217 -0.00121572 0.00066350 -0.00000081 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.15095434 -0.00104354 0.00086901 -0.00000091 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.08856436 0.00025542 -0.00014509 -0.00000004 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.014 0.15596653 0.00149435 -0.00133835 -0.00000200 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.014 0.12991914 0.00011286 -0.00011307 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.014 0.19732131 -0.00098839 0.00098408 -0.00000097 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.014 0.14403324 -0.00002774 0.00000621 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.014 0.21143541 0.00049956 -0.00060377 -0.00000030 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.014 0.14926372 0.00021519 -0.00018834 -0.00000004 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.014 0.21666589 -0.00154371 0.00173319 -0.00000268 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.014 0.16836178 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Mu2.0001 Se1.036 In2.007 In1.014 0.24088681 -0.00004380 0.00009983 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.014 0.26608091 -0.00053264 0.00066276 -0.00000035 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.014 0.27379986 0.00136707 -0.00173784 -0.00000238 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.014 0.29255046 -0.00006476 0.00014823 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.015 0.03624420 -0.00019178 0.00004725 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.015 0.10364636 0.00126076 -0.00080485 -0.00000101 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.015 0.07275828 -0.00017581 0.00008879 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.015 0.14016045 0.00041527 -0.00032479 -0.00000013 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.015 0.07777047 -0.00026485 0.00012658 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.14517264 0.00263509 -0.00227572 -0.00000600 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.11912525 0.00029115 -0.00019826 -0.00000006 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.18652742 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Mu2.0002 Se1.033 In2.007 In1.015 0.25998909 0.00094667 -0.00121812 -0.00000115 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.015 0.19948703 -0.00001301 0.00004806 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.007 In1.015 0.26688919 -0.00128974 0.00162328 -0.00000209 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.015 0.20350020 -0.00024367 0.00026009 -0.00000006 VJAIP 2 Mu2.0002 Se1.035 In2.007 In1.015 0.27090237 0.00143433 -0.00176938 -0.00000254 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.015 0.23009292 0.00001225 -0.00005778 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.007 In1.015 0.29749509 -0.00072970 0.00088487 -0.00000065 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.015 0.25528702 -0.00013050 0.00013422 -0.00000002 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.015 0.26300597 -0.00043235 0.00054299 -0.00000023 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.015 0.28175657 -0.00010280 0.00010419 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.016 -0.01599576 0.00038983 0.00004150 0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.016 0.05140641 0.00087680 -0.00028633 -0.00000025 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.016 0.02051833 0.00035960 -0.00004966 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.016 0.08792049 0.00006202 -0.00003049 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.016 0.02553051 0.00062884 -0.00011141 -0.00000007 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.016 0.09293268 0.00167006 -0.00099417 -0.00000166 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.016 0.06688529 -0.00058651 0.00026953 -0.00000016 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.016 0.13428746 -0.00119065 0.00097428 -0.00000116 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.016 0.08099940 0.00027175 -0.00014784 -0.00000004 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.016 0.14840157 0.00019196 -0.00017192 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.016 0.08622987 -0.00099359 0.00056016 -0.00000056 VJAIP 2 Mu2.0002 Se1.029 In2.007 In1.016 0.15363204 -0.00233812 0.00208416 -0.00000487 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.016 0.10532794 -0.00025006 0.00018275 -0.00000005 VJAIP 2 Mu2.0002 Se1.030 In2.007 In1.016 0.17273011 -0.00053302 0.00053906 -0.00000029 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.016 0.10822661 0.00040716 -0.00029474 -0.00000012 VJAIP 2 Mu2.0002 Se1.031 In2.007 In1.016 0.17562878 0.00084598 -0.00086551 -0.00000073 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.016 0.13820605 -0.00028209 0.00027043 -0.00000008 VJAIP 2 Mu2.0002 Se1.032 In2.007 In1.016 0.20560822 -0.00034055 0.00043802 -0.00000015 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.016 0.14034696 0.00015464 -0.00015031 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.007 In1.016 0.20774913 0.00100351 -0.00111863 -0.00000112 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.016 0.14724707 -0.00022344 0.00021303 -0.00000005 VJAIP 2 Mu2.0002 Se1.034 In2.007 In1.016 0.21464924 -0.00056390 0.00064796 -0.00000037 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.016 0.15126024 0.00065835 -0.00058785 -0.00000039 VJAIP 2 Mu2.0002 Se1.035 In2.007 In1.016 0.21866241 0.00132673 -0.00146344 -0.00000194 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.016 0.17785296 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Mu2.0001 Se1.044 In2.007 In1.016 0.29684327 -0.00014405 0.00025630 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.017 -0.05351047 0.00000260 -0.00000052 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.017 0.01389170 0.00080741 -0.00007241 -0.00000006 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.017 -0.01699639 0.00004961 0.00000540 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.017 0.05040578 0.00030050 -0.00009704 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.017 -0.01198420 0.00001152 0.00000186 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.017 0.05541797 0.00155557 -0.00056473 -0.00000088 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.017 0.02937058 0.00000647 0.00000101 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.017 0.09677275 -0.00115952 0.00070992 -0.00000082 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.017 0.04348468 -0.00018033 0.00005511 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.017 0.11088685 -0.00061390 0.00041852 -0.00000026 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.017 0.04871516 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Mu2.0001 Se1.035 In2.007 In1.017 0.11374553 0.00003193 -0.00002777 0.00000000 VJAIP 2 Mu2.0002 Se1.035 In2.007 In1.017 0.18114770 0.00089395 -0.00090998 -0.00000081 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.017 0.14033825 -0.00004456 0.00001668 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.007 In1.017 0.20774042 -0.00045920 0.00044180 -0.00000020 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.017 0.16553235 -0.00006170 0.00005509 0.00000000 VJAIP 2 Mu2.0002 Se1.037 In2.007 In1.017 0.23293452 -0.00018299 0.00021145 -0.00000004 VJAIP 2 Mu2.0001 Se1.038 In2.007 In1.017 0.17325130 -0.00023058 0.00023382 -0.00000005 VJAIP 2 Mu2.0002 Se1.038 In2.007 In1.017 0.24065347 0.00036672 -0.00040400 -0.00000015 VJAIP 2 Mu2.0001 Se1.039 In2.007 In1.017 0.19200190 -0.00000813 -0.00000259 0.00000000 VJAIP 2 Mu2.0002 Se1.039 In2.007 In1.017 0.25940407 0.00023498 -0.00028851 -0.00000007 VJAIP 2 Mu2.0001 Se1.040 In2.007 In1.017 0.21259377 -0.00012238 0.00014612 -0.00000002 VJAIP 2 Mu2.0002 Se1.040 In2.007 In1.017 0.27999594 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Mu2.0002 Se1.026 In2.008 In1.009 0.28399930 0.00006538 -0.00007509 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.009 0.25795191 -0.00007869 0.00009620 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.009 0.27206602 0.00062072 -0.00075952 -0.00000047 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.009 0.27729649 0.00001414 -0.00000863 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.009 0.29639456 0.00033226 -0.00042971 -0.00000014 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.009 0.29929323 0.00006823 -0.00009146 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.010 0.13972436 0.00000133 0.00000035 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.010 0.20712653 -0.00006837 0.00007299 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.010 0.17623844 -0.00026372 0.00027066 -0.00000007 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.010 0.24364061 0.00014427 -0.00016213 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.010 0.18125063 0.00008982 -0.00009223 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.010 0.24865280 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Se2.017 In1.013 In1.013 0.26872791 0.00037473 -0.00048394 -0.00000018 VJAIP 2 Mu2.0001 Se2.018 In1.013 In1.013 0.28484209 -0.00009916 0.00012890 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.013 In1.013 0.28563050 0.00014955 -0.00020624 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.009 0.27883828 -0.00010259 0.00018394 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.24349177 0.00037618 -0.00050791 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.010 0.29970368 -0.00005724 0.00006517 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.21520952 0.00014978 -0.00015840 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.011 0.28261169 0.00011256 -0.00012616 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.011 0.27142143 -0.00008707 0.00011469 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.011 0.29912170 0.00011069 -0.00012213 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.18337449 0.00001276 -0.00001339 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.25077666 0.00003040 -0.00000823 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.23958639 -0.00016939 0.00021987 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.26728666 -0.00029916 0.00043065 -0.00000013 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.012 0.29823729 0.00008154 -0.00011596 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.12386197 0.00036710 -0.00028821 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.19126414 0.00104335 -0.00108644 -0.00000113 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.18007388 0.00014076 -0.00013983 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.013 0.24747605 0.00058389 -0.00069552 -0.00000041 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.20777415 -0.00004213 0.00005200 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.014 In1.013 0.27517632 -0.00000151 -0.00002225 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.013 0.23872478 0.00045315 -0.00056598 -0.00000026 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.013 0.25483896 -0.00003692 0.00004998 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.014 In1.013 0.25562737 0.00020948 -0.00027180 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.09385884 0.00000098 -0.00000265 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.16126101 0.00031442 -0.00028555 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.15007075 0.00027904 -0.00027038 -0.00000008 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.21747292 0.00020894 -0.00022532 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.17777102 0.00027891 -0.00032599 -0.00000009 VJAIP 2 Mu2.0002 Se2.016 In1.014 In1.014 0.24517319 0.00001851 -0.00003348 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.20872165 0.00002667 -0.00001223 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.014 In1.014 0.27612382 0.00037998 -0.00046605 -0.00000018 VJAIP 2 Mu2.0001 Se2.018 In1.014 In1.014 0.22483583 0.00019746 -0.00021722 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.014 In1.014 0.29223800 0.00007918 -0.00008996 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.014 In1.014 0.22562424 -0.00013231 0.00016980 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.014 In1.014 0.29302641 0.00009485 -0.00011677 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.014 In1.014 0.27478320 0.00028108 -0.00038849 -0.00000011 VJAIP 2 Mu2.0001 Se2.021 In1.014 In1.014 0.28108766 0.00033270 -0.00047414 -0.00000016 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.009 0.26804439 -0.00015217 0.00020292 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.23269789 0.00020070 -0.00025941 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.010 0.28890979 0.00012294 -0.00016627 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.20441563 -0.00010815 0.00011085 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.011 0.27181780 -0.00004972 0.00008742 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.26062754 0.00015363 -0.00019174 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.011 0.28832781 -0.00013266 0.00016175 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.17258060 -0.00028285 0.00029991 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.23998277 0.00074308 -0.00088032 -0.00000065 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.22879250 -0.00005925 0.00007998 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.012 0.29619467 0.00001216 -0.00000239 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.25649277 -0.00020948 0.00028126 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.012 0.28744340 -0.00023240 0.00032394 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.11306808 -0.00001470 0.00000309 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.18047025 0.00169247 -0.00168754 -0.00000286 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.16927999 -0.00027154 0.00026140 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.23668216 -0.00003980 0.00004829 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.19698026 -0.00022589 0.00024491 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.013 0.26438243 -0.00078818 0.00091403 -0.00000072 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.22793089 -0.00008163 0.00007687 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.015 In1.013 0.29533306 0.00137781 -0.00179889 -0.00000248 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.013 0.24404507 -0.00019241 0.00024849 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.013 0.24483348 -0.00011920 0.00014241 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.013 0.29399244 -0.00024789 0.00034755 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.08306496 0.00013617 -0.00007654 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.15046712 0.00066395 -0.00057941 -0.00000038 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.13927686 -0.00016613 0.00014107 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.20667903 0.00004835 -0.00006901 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.16697713 -0.00010920 0.00009090 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.014 0.23437930 -0.00028363 0.00030885 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.19792776 0.00006640 -0.00007935 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.015 In1.014 0.26532993 0.00065580 -0.00079296 -0.00000052 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.21404194 -0.00033211 0.00036757 -0.00000012 VJAIP 2 Mu2.0002 Se2.018 In1.015 In1.014 0.28144411 -0.00019712 0.00025047 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.014 0.21483035 -0.00010534 0.00012130 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.015 In1.014 0.28223252 0.00013781 -0.00018362 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.014 0.26398931 -0.00029473 0.00036602 -0.00000011 VJAIP 2 Mu2.0001 Se2.021 In1.015 In1.014 0.27029377 -0.00027006 0.00032758 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.07227107 -0.00037252 0.00017451 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.13967324 0.00125907 -0.00105299 -0.00000133 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.12848297 0.00021228 -0.00017053 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.19588514 -0.00039663 0.00042529 -0.00000017 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.15618324 0.00034864 -0.00031962 -0.00000011 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.22358541 -0.00076781 0.00083598 -0.00000064 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.18713387 -0.00026815 0.00027700 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In1.015 In1.015 0.25453604 0.00102498 -0.00127565 -0.00000131 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.20324805 0.00044593 -0.00047374 -0.00000021 VJAIP 2 Mu2.0002 Se2.018 In1.015 In1.015 0.27065022 -0.00114975 0.00140451 -0.00000161 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.20403646 0.00005088 -0.00005749 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.015 In1.015 0.27143863 -0.00004120 0.00005678 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.25319542 0.00065800 -0.00079304 -0.00000052 VJAIP 2 Mu2.0001 Se2.021 In1.015 In1.015 0.25949988 0.00038661 -0.00048035 -0.00000019 VJAIP 2 Mu2.0001 Se2.022 In1.015 In1.015 0.29693963 -0.00047946 0.00060100 -0.00000029 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.009 0.21580443 0.00011516 -0.00014228 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.009 0.28320660 -0.00013819 0.00019854 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.009 0.27201633 -0.00007640 0.00011052 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.009 0.29971660 -0.00000314 0.00002517 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.18045793 0.00001139 -0.00001317 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.010 0.24786010 0.00033906 -0.00043997 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.23666983 0.00002608 -0.00002985 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.010 0.26437010 0.00016396 -0.00022273 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.010 0.29532073 0.00008815 -0.00013147 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.15217568 0.00006798 -0.00006206 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.011 0.21957785 0.00001073 0.00000573 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.20838758 -0.00006577 0.00007168 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.011 0.27578975 -0.00030077 0.00038059 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.011 0.23608785 0.00003732 -0.00004862 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.011 0.26703848 0.00004810 -0.00005606 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.011 0.28315266 0.00012329 -0.00016664 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.011 0.28394107 -0.00005664 0.00008131 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.12034064 -0.00002871 0.00002839 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.18774281 0.00040903 -0.00042652 -0.00000017 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.17655255 0.00006999 -0.00008534 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.24395472 -0.00003305 0.00003381 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.20425282 0.00013931 -0.00017553 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.012 0.27165499 0.00006703 -0.00005811 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.23520345 -0.00010844 0.00015181 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.012 0.25131763 0.00003263 -0.00004755 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.012 0.25210604 -0.00002912 0.00004393 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.06082813 0.00019529 -0.00008127 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.12823030 0.00074419 -0.00057845 -0.00000043 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.11704003 0.00021119 -0.00016478 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.18444220 0.00064713 -0.00063759 -0.00000041 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.14474030 0.00011991 -0.00011852 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.013 0.21214247 0.00003708 -0.00004915 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.17569093 0.00016817 -0.00017463 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.013 0.24309310 0.00068137 -0.00085729 -0.00000058 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.19180511 -0.00000677 -0.00000012 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.013 0.25920728 -0.00007346 0.00007533 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.013 0.19259352 0.00004629 -0.00005272 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.016 In1.013 0.25999569 0.00011250 -0.00014311 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.013 0.24175249 -0.00001643 0.00001654 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.013 0.24805694 0.00013699 -0.00018168 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.013 0.28549669 -0.00031691 0.00043781 -0.00000014 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.013 0.28896549 0.00039891 -0.00052672 -0.00000021 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.03082500 0.00025529 -0.00005535 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.09822717 0.00038818 -0.00024450 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.08703690 0.00000570 0.00000496 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.15443907 0.00027516 -0.00024306 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.11473717 -0.00015838 0.00013205 -0.00000002 VJAIP 2 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Se2.020 In1.016 In1.016 0.14871551 0.00006111 -0.00006165 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.016 In1.016 0.21611768 -0.00013556 0.00016056 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.15501997 0.00010633 -0.00011320 -0.00000001 VJAIP 2 Mu2.0002 Se2.021 In1.016 In1.016 0.22242214 0.00007908 -0.00006829 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.19245972 -0.00006213 0.00007510 0.00000000 VJAIP 2 Mu2.0002 Se2.022 In1.016 In1.016 0.25986189 -0.00026540 0.00033281 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.19592851 0.00005720 -0.00006503 0.00000000 VJAIP 2 Mu2.0002 Se2.023 In1.016 In1.016 0.26333068 0.00032177 -0.00040089 -0.00000013 VJAIP 2 Mu2.0001 Se2.024 In1.016 In1.016 0.22622561 -0.00000705 0.00000494 0.00000000 VJAIP 2 Mu2.0002 Se2.024 In1.016 In1.016 0.29362778 -0.00008396 0.00011273 -0.00000001 VJAIP 2 Mu2.0001 Se2.025 In1.016 In1.016 0.24117477 0.00010864 -0.00013844 -0.00000002 VJAIP 2 Mu2.0001 Se2.026 In1.016 In1.016 0.25023691 0.00008652 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Se2.016 In1.017 In1.010 0.29425756 0.00017390 -0.00021670 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.010 0.25780602 0.00011104 -0.00015404 -0.00000002 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.010 0.27392020 -0.00019371 0.00024008 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.010 0.27470861 0.00008278 -0.00010608 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.11466097 -0.00004920 0.00003249 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.011 0.18206314 -0.00001889 0.00002853 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.17087287 0.00007572 -0.00007476 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.011 0.23827504 -0.00018671 0.00021713 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.011 0.19857314 -0.00006673 0.00006941 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.011 0.26597531 0.00029519 -0.00035590 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.011 0.22952377 -0.00006946 0.00007802 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.011 0.29692594 0.00004718 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In1.017 In1.012 0.21380292 0.00008835 -0.00010840 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.012 0.28120509 -0.00026773 0.00032484 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.012 0.21459133 -0.00007039 0.00008531 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.012 0.28199350 0.00003030 -0.00002860 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.012 0.26375029 0.00015928 -0.00021362 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.012 0.27005475 0.00016491 -0.00023128 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.02331342 0.00001147 -0.00000291 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.09071559 0.00089567 -0.00051456 -0.00000046 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.07952532 -0.00007657 0.00003633 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.14692749 0.00020538 -0.00017028 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.10722559 -0.00009139 0.00005946 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.013 0.17462776 -0.00048866 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Se2.024 In1.017 In1.014 0.25174475 -0.00008722 0.00010816 -0.00000001 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.014 0.26669390 -0.00003591 0.00003674 0.00000000 VJAIP 2 Mu2.0001 Se2.026 In1.017 In1.014 0.27575605 0.00003779 -0.00004833 0.00000000 VJAIP 2 Mu2.0001 Se2.027 In1.017 In1.014 0.29759523 0.00000412 -0.00000719 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 -0.01748360 -0.00025000 -0.00002913 0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.04991857 0.00093115 -0.00030708 -0.00000029 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.03872830 0.00010126 -0.00002720 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.10613047 -0.00012978 0.00008789 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.06642857 0.00025565 -0.00011245 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.13383074 -0.00064948 0.00050257 -0.00000033 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.09737920 -0.00016245 0.00009981 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.16478137 0.00070716 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Mu2.0001 Se2.023 In1.017 In1.016 0.15841380 0.00005550 -0.00005851 0.00000000 VJAIP 2 Mu2.0002 Se2.023 In1.017 In1.016 0.22581597 0.00067596 -0.00076746 -0.00000052 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.016 0.18871090 0.00000744 -0.00000706 0.00000000 VJAIP 2 Mu2.0002 Se2.024 In1.017 In1.016 0.25611307 -0.00019447 0.00024807 -0.00000005 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.016 0.20366005 -0.00000881 0.00000162 0.00000000 VJAIP 2 Mu2.0002 Se2.025 In1.017 In1.016 0.27106222 0.00009055 -0.00012164 -0.00000001 VJAIP 2 Mu2.0001 Se2.026 In1.017 In1.016 0.21272220 0.00000326 -0.00000341 0.00000000 VJAIP 2 Mu2.0002 Se2.026 In1.017 In1.016 0.28012437 -0.00002809 0.00004346 0.00000000 VJAIP 2 Mu2.0001 Se2.027 In1.017 In1.016 0.23456138 -0.00006740 0.00009732 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 -0.10723827 -0.00008831 -0.00005943 0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 -0.03983610 0.00037454 0.00009944 0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 -0.05102637 0.00003358 0.00001267 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.01637580 -0.00002036 0.00000288 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 -0.02332610 0.00010024 0.00001605 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.04407607 -0.00023416 0.00006441 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.00762453 -0.00005450 0.00000282 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.07502670 0.00028871 -0.00014696 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.02373871 0.00011741 -0.00001847 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.09114088 -0.00033587 0.00019131 -0.00000006 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.02452712 0.00000912 -0.00000151 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.09192929 0.00001599 -0.00000952 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.07368609 0.00017815 -0.00008463 -0.00000002 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.14108826 -0.00059369 0.00049565 -0.00000029 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.07999054 0.00002214 -0.00001437 0.00000000 VJAIP 2 Mu2.0002 Se2.021 In1.017 In1.017 0.14739271 -0.00013483 0.00014089 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.11743030 -0.00017277 0.00012150 -0.00000002 VJAIP 2 Mu2.0002 Se2.022 In1.017 In1.017 0.18483247 0.00039299 -0.00037238 -0.00000015 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.12089909 -0.00015915 0.00011614 -0.00000002 VJAIP 2 Mu2.0002 Se2.023 In1.017 In1.017 0.18830126 0.00054290 -0.00054114 -0.00000029 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.15119619 0.00004389 -0.00004072 0.00000000 VJAIP 2 Mu2.0002 Se2.024 In1.017 In1.017 0.21859836 -0.00017322 0.00020420 -0.00000004 VJAIP 2 Mu2.0001 Se2.025 In1.017 In1.017 0.16614534 0.00002728 -0.00002866 0.00000000 VJAIP 2 Mu2.0002 Se2.025 In1.017 In1.017 0.23354751 0.00009701 -0.00012160 -0.00000001 VJAIP 2 Mu2.0001 Se2.026 In1.017 In1.017 0.17520749 -0.00001606 0.00001485 0.00000000 VJAIP 2 Mu2.0002 Se2.026 In1.017 In1.017 0.24260966 0.00011868 -0.00014267 -0.00000002 VJAIP 2 Mu2.0001 Se2.027 In1.017 In1.017 0.19704667 -0.00004538 0.00005998 0.00000000 VJAIP 2 Mu2.0002 Se2.027 In1.017 In1.017 0.26444884 -0.00013510 0.00017655 -0.00000002 VJAIP 2 Mu2.0001 Se2.028 In1.017 In1.017 0.28362320 0.00001815 -0.00002340 0.00000000 VJAIP 2 Mu2.0001 Se2.029 In1.017 In1.017 0.29780874 0.00014185 -0.00018694 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29476452 0.00018641 -0.00033330 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.004 0.22907745 0.00039694 -0.00043686 -0.00000017 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.004 0.29647962 -0.00070865 0.00080218 -0.00000057 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.004 0.28528935 -0.00018381 0.00028287 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.19971089 -0.00059938 0.00063840 -0.00000038 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.005 0.26711306 0.00105359 -0.00148519 -0.00000156 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.25592280 0.00014305 -0.00018190 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.005 0.28362307 0.00037391 -0.00055751 -0.00000021 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.10465727 -0.00079654 0.00048900 -0.00000039 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.17205944 0.00236461 -0.00218856 -0.00000518 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.16086918 0.00081223 -0.00081584 -0.00000066 VJAIP 2 Mu2.0002 Se2.015 In2.006 In2.006 0.22827134 -0.00015300 0.00028841 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.18856945 0.00080295 -0.00086702 -0.00000070 VJAIP 2 Mu2.0002 Se2.016 In2.006 In2.006 0.25597162 -0.00065471 0.00078006 -0.00000051 VJAIP 2 Mu2.0001 Se2.017 In2.006 In2.006 0.21952008 -0.00061875 0.00072859 -0.00000045 VJAIP 2 Mu2.0002 Se2.017 In2.006 In2.006 0.28692225 0.00235822 -0.00307192 -0.00000724 VJAIP 2 Mu2.0001 Se2.018 In2.006 In2.006 0.23563426 0.00075735 -0.00088546 -0.00000067 VJAIP 2 Mu2.0001 Se2.019 In2.006 In2.006 0.23642267 -0.00072465 0.00085142 -0.00000062 VJAIP 2 Mu2.0001 Se2.020 In2.006 In2.006 0.28558163 0.00172637 -0.00222344 -0.00000384 VJAIP 2 Mu2.0001 Se2.021 In2.006 In2.006 0.29188609 0.00083942 -0.00107679 -0.00000090 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.004 0.21520953 0.00039495 -0.00045695 -0.00000018 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.004 0.28261170 -0.00065875 0.00083646 -0.00000055 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.004 0.27142143 0.00006442 -0.00009541 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.004 0.29912170 0.00040391 -0.00054018 -0.00000022 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.18584297 0.00049857 -0.00053397 -0.00000027 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.005 0.25324514 -0.00004063 0.00009973 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.24205487 0.00013728 -0.00019438 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.005 0.26975515 0.00002062 0.00000904 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.09078935 0.00075643 -0.00044791 -0.00000034 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.15819152 0.00349204 -0.00312241 -0.00001090 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.14700125 -0.00074092 0.00066921 -0.00000050 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.21440342 0.00021820 -0.00019775 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.17470152 -0.00085658 0.00087230 -0.00000075 VJAIP 2 Mu2.0002 Se2.016 In2.007 In2.006 0.24210369 -0.00054002 0.00048858 -0.00000026 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.20565215 0.00058861 -0.00067418 -0.00000040 VJAIP 2 Mu2.0002 Se2.017 In2.007 In2.006 0.27305432 0.00330861 -0.00424975 -0.00001406 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.006 0.22176633 -0.00061174 0.00072409 -0.00000044 VJAIP 2 Mu2.0002 Se2.018 In2.007 In2.006 0.28916850 -0.00173867 0.00219186 -0.00000381 VJAIP 2 Mu2.0001 Se2.019 In2.007 In2.006 0.22255475 0.00070327 -0.00083072 -0.00000058 VJAIP 2 Mu2.0002 Se2.019 In2.007 In2.006 0.28995692 0.00044510 -0.00055349 -0.00000025 VJAIP 2 Mu2.0001 Se2.020 In2.007 In2.006 0.27171371 -0.00168809 0.00217120 -0.00000367 VJAIP 2 Mu2.0001 Se2.021 In2.007 In2.006 0.27801817 -0.00029584 0.00039837 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.07692143 0.00055463 -0.00029090 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.14432360 0.00265261 -0.00225724 -0.00000599 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.13313333 0.00058995 -0.00050240 -0.00000030 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.20053550 0.00078437 -0.00084469 -0.00000066 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.16083360 0.00060589 -0.00065007 -0.00000039 VJAIP 2 Mu2.0002 Se2.016 In2.007 In2.007 0.22823577 -0.00005473 -0.00012104 0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.19178423 0.00062077 -0.00071217 -0.00000044 VJAIP 2 Mu2.0002 Se2.017 In2.007 In2.007 0.25918640 0.00254014 -0.00321142 -0.00000816 VJAIP 2 Mu2.0001 Se2.018 In2.007 In2.007 0.20789841 -0.00007711 0.00009324 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In2.007 In2.007 0.27530058 -0.00119068 0.00146732 -0.00000175 VJAIP 2 Mu2.0001 Se2.019 In2.007 In2.007 0.20868682 -0.00008190 0.00008279 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.007 In2.007 0.27608899 0.00076736 -0.00094227 -0.00000072 VJAIP 2 Mu2.0001 Se2.020 In2.007 In2.007 0.25784579 0.00006665 -0.00008545 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.007 In2.007 0.26415024 -0.00051140 0.00058883 -0.00000030 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.15826287 0.00014973 -0.00013212 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.004 0.22566504 0.00037209 -0.00041530 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.004 0.21447477 -0.00028222 0.00030819 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.004 0.28187694 -0.00049386 0.00061874 -0.00000031 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.004 0.24217505 0.00029595 -0.00035284 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.004 0.27312568 0.00020970 -0.00025239 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.004 0.28923986 0.00076358 -0.00097513 -0.00000074 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.004 0.29002827 -0.00010630 0.00013330 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.12889632 -0.00012837 0.00010275 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.19629848 -0.00021233 0.00022292 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.18510822 0.00002675 -0.00001479 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.005 0.25251039 0.00007807 -0.00007947 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.21280849 -0.00006815 0.00006517 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.005 0.28021066 -0.00002456 0.00001923 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.005 0.24375912 -0.00007602 0.00010163 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.005 0.25987330 -0.00003616 0.00003771 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.005 0.26066171 -0.00001931 0.00002836 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.03384269 -0.00012901 0.00002773 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.10124486 -0.00072425 0.00044803 -0.00000032 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.09005460 0.00099367 -0.00057230 -0.00000057 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.15745677 0.00053392 -0.00047355 -0.00000025 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.11775487 0.00072642 -0.00053503 -0.00000039 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.006 0.18515704 0.00045717 -0.00044029 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.14870550 0.00016658 -0.00015176 -0.00000003 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.006 0.21610767 -0.00051611 0.00058356 -0.00000030 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.16481968 0.00035259 -0.00032774 -0.00000012 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.006 0.23222185 0.00077242 -0.00087040 -0.00000067 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.16560809 -0.00101047 0.00096315 -0.00000097 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.006 0.23301026 0.00030329 -0.00036322 -0.00000011 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.21476705 0.00116743 -0.00130345 -0.00000152 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.006 0.28216922 0.00130892 -0.00160372 -0.00000210 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.006 0.22107151 -0.00020617 0.00022805 -0.00000005 VJAIP 2 Mu2.0002 Se2.021 In2.008 In2.006 0.28847368 0.00060967 -0.00077997 -0.00000048 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.006 0.25851126 0.00106941 -0.00131842 -0.00000141 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.006 0.26198006 0.00165047 -0.00203731 -0.00000336 VJAIP 2 Mu2.0001 Se2.024 In2.008 In2.006 0.29227715 -0.00049565 0.00063900 -0.00000032 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.01997477 0.00077281 -0.00010532 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.08737694 -0.00070195 0.00037857 -0.00000027 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.07618667 -0.00043277 0.00021527 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.14358884 0.00100560 -0.00083316 -0.00000084 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.10388695 -0.00058863 0.00038381 -0.00000023 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.17128911 0.00074067 -0.00070153 -0.00000052 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.13483758 0.00059391 -0.00049216 -0.00000029 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.007 0.20223974 -0.00028620 0.00030236 -0.00000009 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.15095176 -0.00040130 0.00035704 -0.00000014 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.007 0.21835393 0.00094200 -0.00104419 -0.00000098 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.15174017 0.00094491 -0.00085717 -0.00000081 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.007 0.21914234 0.00037381 -0.00042068 -0.00000016 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.20089913 -0.00140116 0.00151984 -0.00000213 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.007 0.26830130 0.00161160 -0.00194060 -0.00000313 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.007 0.20720359 -0.00008747 0.00010494 -0.00000001 VJAIP 2 Mu2.0002 Se2.021 In2.008 In2.007 0.27460576 0.00048012 -0.00058626 -0.00000028 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.007 0.24464334 -0.00153013 0.00185984 -0.00000285 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.007 0.24811213 -0.00029379 0.00036071 -0.00000011 VJAIP 2 Mu2.0001 Se2.024 In2.008 In2.007 0.27840923 0.00003969 -0.00003864 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In2.008 In2.007 0.29335839 0.00055575 -0.00073747 -0.00000041 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 -0.03697188 -0.00081972 -0.00020192 0.00000017 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.03043028 0.00035795 -0.00007391 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.01924002 0.00131381 -0.00016970 -0.00000022 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.08664219 -0.00004262 0.00003040 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.04694029 0.00104977 -0.00032835 -0.00000034 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.11434246 -0.00010663 0.00007034 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.07789092 -0.00036185 0.00018308 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.14529309 0.00035991 -0.00031825 -0.00000011 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.09400510 0.00094677 -0.00056650 -0.00000054 VJAIP 2 Mu2.0002 Se2.018 In2.008 In2.008 0.16140727 -0.00024268 0.00021699 -0.00000005 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.09479351 -0.00047867 0.00028850 -0.00000014 VJAIP 2 Mu2.0002 Se2.019 In2.008 In2.008 0.16219568 0.00006663 -0.00005922 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.14395247 0.00216799 -0.00185468 -0.00000402 VJAIP 2 Mu2.0002 Se2.020 In2.008 In2.008 0.21135464 -0.00051124 0.00057670 -0.00000029 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.15025693 0.00032067 -0.00029217 -0.00000009 VJAIP 2 Mu2.0002 Se2.021 In2.008 In2.008 0.21765910 -0.00033411 0.00039011 -0.00000013 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.18769668 -0.00038109 0.00039045 -0.00000015 VJAIP 2 Mu2.0002 Se2.022 In2.008 In2.008 0.25509885 -0.00005518 0.00006736 0.00000000 VJAIP 2 Mu2.0001 Se2.023 In2.008 In2.008 0.19116548 0.00069879 -0.00072234 -0.00000050 VJAIP 2 Mu2.0002 Se2.023 In2.008 In2.008 0.25856765 0.00023275 -0.00027047 -0.00000006 VJAIP 2 Mu2.0001 Se2.024 In2.008 In2.008 0.22146257 -0.00017800 0.00019663 -0.00000003 VJAIP 2 Mu2.0002 Se2.024 In2.008 In2.008 0.28886474 -0.00019096 0.00024685 -0.00000005 VJAIP 2 Mu2.0001 Se2.025 In2.008 In2.008 0.23641173 0.00056344 -0.00066409 -0.00000037 VJAIP 2 Mu2.0001 Se2.026 In2.008 In2.008 0.24547388 0.00006172 -0.00007669 0.00000000 VJAIP 2 Mu2.0001 Se2.027 In2.008 In2.008 0.26731306 -0.00091735 0.00115304 -0.00000106 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.14190306 -0.00009704 0.00008923 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.004 0.20930523 0.00012032 -0.00012694 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.19811496 -0.00013234 0.00015544 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.004 0.26551713 0.00046853 -0.00056447 -0.00000026 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.004 0.22581523 -0.00019344 0.00023010 -0.00000004 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.004 0.29321740 -0.00026019 0.00021532 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.004 0.25676586 -0.00009544 0.00008549 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.004 0.27288004 -0.00026142 0.00029594 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.004 0.27366845 0.00013580 -0.00015754 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.11253650 -0.00046192 0.00032961 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.17993867 0.00003192 -0.00001763 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.16874840 -0.00001024 0.00002040 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.23615057 -0.00050477 0.00055665 -0.00000028 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.19644867 0.00012648 -0.00018618 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.005 0.26385084 0.00018669 -0.00040905 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.005 0.22739930 -0.00014864 0.00012614 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.005 0.29480147 0.00018538 -0.00025548 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.005 0.24351348 0.00035176 -0.00040787 -0.00000014 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.005 0.24430189 -0.00014253 0.00016627 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.005 0.29346086 0.00046870 -0.00059933 -0.00000028 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.005 0.29976531 0.00077835 -0.00099481 -0.00000077 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.01748288 -0.00064406 0.00007417 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.08488505 -0.00098405 0.00051424 -0.00000051 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.07369478 0.00058691 -0.00029495 -0.00000017 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.14109695 -0.00037945 0.00029908 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.10139505 0.00056902 -0.00038300 -0.00000022 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.16879722 0.00016515 -0.00007952 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.13234568 -0.00051381 0.00043889 -0.00000023 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.006 0.19974785 -0.00103682 0.00112330 -0.00000116 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.14845986 0.00054427 -0.00046231 -0.00000025 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.006 0.21586203 0.00041699 -0.00052810 -0.00000022 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.14924827 -0.00051576 0.00045462 -0.00000023 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.006 0.21665044 -0.00015700 0.00020192 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.19840724 0.00134707 -0.00148598 -0.00000200 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.006 0.26580941 0.00094569 -0.00112593 -0.00000106 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.006 0.20471169 0.00038456 -0.00042010 -0.00000016 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.006 0.27211386 0.00074056 -0.00088581 -0.00000066 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.006 0.24215145 0.00052938 -0.00063183 -0.00000033 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.006 0.24562024 0.00028587 -0.00031908 -0.00000009 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.006 0.27591734 0.00019003 -0.00025823 -0.00000005 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.006 0.29086649 -0.00006004 0.00007979 0.00000000 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.006 0.29992864 0.00025785 -0.00033564 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.00361496 -0.00028921 0.00000727 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.07101713 -0.00105480 0.00048617 -0.00000051 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.05982686 -0.00056764 0.00023584 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.12722903 -0.00075530 0.00058659 -0.00000044 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.08752713 -0.00050012 0.00033037 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.15492930 0.00003605 0.00007546 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.11847776 -0.00038472 0.00031018 -0.00000012 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.007 0.18587993 -0.00107630 0.00114322 -0.00000123 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.13459194 -0.00001215 -0.00000162 0.00000000 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.007 0.20199411 0.00048464 -0.00056086 -0.00000027 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.13538035 0.00011857 -0.00008935 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.007 0.20278252 -0.00045207 0.00049989 -0.00000023 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.18453931 -0.00034236 0.00037465 -0.00000013 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.007 0.25194148 0.00082938 -0.00096725 -0.00000080 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.19084377 0.00052918 -0.00052033 -0.00000028 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.007 0.25824594 0.00052232 -0.00061651 -0.00000032 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.007 0.22828352 0.00003104 -0.00005160 0.00000000 VJAIP 2 Mu2.0002 Se2.022 In2.009 In2.007 0.29568569 0.00153864 -0.00193965 -0.00000298 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.007 0.23175232 -0.00069584 0.00081622 -0.00000057 VJAIP 2 Mu2.0002 Se2.023 In2.009 In2.007 0.29915449 -0.00116729 0.00144934 -0.00000169 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.007 0.26204942 0.00056499 -0.00064506 -0.00000036 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.007 0.27699857 -0.00070735 0.00096184 -0.00000068 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.007 0.28606072 -0.00006306 0.00012316 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 -0.05333170 -0.00031053 -0.00011181 0.00000003 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.01407047 0.00015661 -0.00001362 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.00288020 0.00028923 -0.00000557 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.07028237 -0.00035840 0.00015781 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.03058047 0.00036852 -0.00007570 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.09798264 -0.00025454 0.00015404 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.06153110 -0.00017385 0.00007238 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.12893327 0.00000504 0.00000163 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.07764528 0.00022442 -0.00011304 -0.00000003 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.14504745 -0.00028139 0.00024179 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.07843369 -0.00062560 0.00032301 -0.00000020 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.008 0.14583586 -0.00012195 0.00010315 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.12759266 0.00077527 -0.00060677 -0.00000047 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.008 0.19499483 -0.00047179 0.00047402 -0.00000022 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.13389711 -0.00025871 0.00020739 -0.00000005 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.008 0.20129928 -0.00005148 0.00004835 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.17133687 0.00098628 -0.00097973 -0.00000097 VJAIP 2 Mu2.0002 Se2.022 In2.009 In2.008 0.23873904 0.00059270 -0.00069102 -0.00000041 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.17480566 0.00042465 -0.00042027 -0.00000018 VJAIP 2 Mu2.0002 Se2.023 In2.009 In2.008 0.24220783 -0.00008963 0.00009412 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.008 0.20510276 0.00012406 -0.00014191 -0.00000002 VJAIP 2 Mu2.0002 Se2.024 In2.009 In2.008 0.27250493 0.00004667 -0.00006082 0.00000000 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.008 0.22005191 -0.00019187 0.00022625 -0.00000004 VJAIP 2 Mu2.0002 Se2.025 In2.009 In2.008 0.28745408 -0.00037171 0.00045605 -0.00000017 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.008 0.22911406 0.00045505 -0.00053660 -0.00000024 VJAIP 2 Mu2.0002 Se2.026 In2.009 In2.008 0.29651623 0.00023849 -0.00030777 -0.00000007 VJAIP 2 Mu2.0001 Se2.027 In2.009 In2.008 0.25095324 -0.00026583 0.00032258 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 -0.06969152 0.00005494 0.00002397 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 -0.00228935 0.00025854 0.00000394 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 -0.01347961 0.00035542 0.00003307 0.00000001 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.05392256 0.00027700 -0.00009514 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.01422066 0.00024027 -0.00002738 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.08162283 0.00004485 -0.00004767 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.04517129 0.00018059 -0.00005409 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.11257346 0.00032500 -0.00022692 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.06128547 0.00017261 -0.00005773 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.12868764 -0.00002715 0.00005019 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.06207388 -0.00013303 0.00004856 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.12947605 0.00009564 -0.00008666 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.11123284 0.00022210 -0.00016991 -0.00000004 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.17863501 -0.00018122 0.00016047 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.11753730 -0.00020766 0.00014019 -0.00000003 VJAIP 2 Mu2.0002 Se2.021 In2.009 In2.009 0.18493947 -0.00017565 0.00018416 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.15497705 0.00008391 -0.00007138 -0.00000001 VJAIP 2 Mu2.0002 Se2.022 In2.009 In2.009 0.22237922 -0.00042061 0.00046735 -0.00000020 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.15844585 0.00012303 -0.00010518 -0.00000001 VJAIP 2 Mu2.0002 Se2.023 In2.009 In2.009 0.22584802 0.00012507 -0.00013041 -0.00000002 VJAIP 2 Mu2.0001 Se2.024 In2.009 In2.009 0.18874294 -0.00015962 0.00014324 -0.00000002 VJAIP 2 Mu2.0002 Se2.024 In2.009 In2.009 0.25614511 -0.00031297 0.00034458 -0.00000011 VJAIP 2 Mu2.0001 Se2.025 In2.009 In2.009 0.20369210 0.00031976 -0.00038697 -0.00000012 VJAIP 2 Mu2.0002 Se2.025 In2.009 In2.009 0.27109427 0.00045233 -0.00059595 -0.00000027 VJAIP 2 Mu2.0001 Se2.026 In2.009 In2.009 0.21275425 0.00008209 -0.00011705 -0.00000001 VJAIP 2 Mu2.0002 Se2.026 In2.009 In2.009 0.28015642 -0.00005117 0.00003644 0.00000000 VJAIP 2 Mu2.0001 Se2.027 In2.009 In2.009 0.23459343 -0.00035116 0.00051034 -0.00000018 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.010 0.29497994 -0.00012690 0.00013513 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.012 In1.011 0.26669769 0.00003088 -0.00003908 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.012 In1.011 0.29726988 0.00002047 -0.00002761 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.009 0.27081392 -0.00034447 0.00043171 -0.00000015 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.010 0.23546742 0.00048726 -0.00056792 -0.00000028 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.010 0.26603962 0.00032137 -0.00062360 -0.00000020 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.010 0.27198151 0.00000878 0.00000658 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.010 0.27699369 0.00032525 -0.00043885 -0.00000014 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.011 0.20718517 0.00017429 -0.00018801 -0.00000003 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.011 0.23775737 -0.00001945 0.00003219 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.011 0.27670803 -0.00034879 0.00041388 -0.00000014 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.011 0.24369926 0.00003303 -0.00003016 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.011 0.27427145 0.00046911 -0.00056245 -0.00000026 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.011 0.24871144 0.00086952 -0.00103632 -0.00000090 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.011 0.27928364 0.00072567 -0.00106764 -0.00000077 VJAIM 1 Mu1.0001 Se1.027 In1.013 In1.011 0.29006622 -0.00033003 0.00042998 -0.00000014 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.17535014 0.00023741 -0.00024729 -0.00000006 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.012 0.20592233 0.00002040 -0.00003085 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.012 0.24487300 -0.00023344 0.00030681 -0.00000007 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.012 0.21186422 0.00033991 -0.00035539 -0.00000012 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.012 0.24243642 0.00057280 -0.00080680 -0.00000046 VJAIM 1 Mu1.0003 Se1.025 In1.013 In1.012 0.28138709 -0.00101863 0.00120272 -0.00000123 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.012 0.21687641 0.00014281 -0.00011647 -0.00000002 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.012 0.24744860 0.00015541 -0.00019216 -0.00000003 VJAIM 1 Mu1.0003 Se1.026 In1.013 In1.012 0.28639927 0.00017497 -0.00022462 -0.00000004 VJAIM 1 Mu1.0001 Se1.027 In1.013 In1.012 0.25823119 -0.00004132 0.00001148 0.00000000 VJAIM 1 Mu1.0002 Se1.027 In1.013 In1.012 0.28880339 -0.00001522 0.00003486 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.013 In1.012 0.27234529 0.00021118 -0.00028396 -0.00000006 VJAIM 1 Mu1.0001 Se1.029 In1.013 In1.012 0.27757577 -0.00051689 0.00064442 -0.00000033 VJAIM 1 Mu1.0001 Se1.030 In1.013 In1.012 0.29667383 0.00000300 -0.00005583 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.013 In1.012 0.29957251 0.00013169 -0.00011632 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.009 0.24081079 -0.00012312 0.00013834 -0.00000002 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.009 0.27138299 0.00064383 -0.00086880 -0.00000056 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.009 0.27732488 -0.00006073 0.00005876 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.009 0.28233707 -0.00007230 0.00009557 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.010 0.20546429 0.00035521 -0.00036658 -0.00000013 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.010 0.23603649 -0.00083929 0.00106285 -0.00000089 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.010 0.27498715 -0.00246624 0.00296685 -0.00000732 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.010 0.24197838 0.00018028 -0.00019881 -0.00000004 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.010 0.27255057 0.00025241 -0.00019865 -0.00000005 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.010 0.24699056 0.00026253 -0.00034433 -0.00000009 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.010 0.27756276 -0.00050203 0.00068440 -0.00000034 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.010 0.28834534 -0.00019707 0.00026042 -0.00000005 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.011 0.17718204 -0.00007069 0.00006903 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.011 0.20775424 -0.00037616 0.00041370 -0.00000016 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.011 0.24670490 0.00066155 -0.00074775 -0.00000049 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.011 0.21369613 -0.00063022 0.00069211 -0.00000044 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.011 0.24426832 -0.00107433 0.00129456 -0.00000139 VJAIM 1 Mu1.0003 Se1.025 In1.014 In1.011 0.28321899 0.00284299 -0.00352396 -0.00001002 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.011 0.21870831 -0.00000346 0.00002437 0.00000000 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.011 0.24928051 -0.00084584 0.00106443 -0.00000090 VJAIM 1 Mu1.0003 Se1.026 In1.014 In1.011 0.28823117 -0.00033023 0.00037131 -0.00000012 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.011 0.26006309 0.00013986 -0.00017037 -0.00000002 VJAIM 1 Mu1.0002 Se1.027 In1.014 In1.011 0.29063529 0.00072490 -0.00089715 -0.00000065 VJAIM 1 Mu1.0001 Se1.028 In1.014 In1.011 0.27417720 -0.00020986 0.00024890 -0.00000005 VJAIM 1 Mu1.0001 Se1.029 In1.014 In1.011 0.27940767 0.00052870 -0.00067655 -0.00000036 VJAIM 1 Mu1.0001 Se1.030 In1.014 In1.011 0.29850574 -0.00002596 0.00004616 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.14534701 0.00007220 -0.00007078 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.012 0.17591920 -0.00010963 0.00009165 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.012 0.21486987 -0.00002613 0.00002840 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.18186109 0.00009138 -0.00010194 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.012 0.21243329 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Mu1.0002 Se1.030 In1.014 In1.013 0.23773038 0.00026777 -0.00028737 -0.00000008 VJAIM 1 Mu1.0003 Se1.030 In1.014 In1.013 0.27668105 0.00065683 -0.00077809 -0.00000051 VJAIM 1 Mu1.0001 Se1.031 In1.014 In1.013 0.21005686 0.00027195 -0.00027956 -0.00000008 VJAIM 1 Mu1.0002 Se1.031 In1.014 In1.013 0.24062906 -0.00050600 0.00062184 -0.00000031 VJAIM 1 Mu1.0003 Se1.031 In1.014 In1.013 0.27957972 -0.00121903 0.00146358 -0.00000178 VJAIM 1 Mu1.0001 Se1.032 In1.014 In1.013 0.24003630 -0.00011277 0.00012218 -0.00000001 VJAIM 1 Mu1.0002 Se1.032 In1.014 In1.013 0.27060849 -0.00003908 0.00009718 0.00000000 VJAIM 1 Mu1.0001 Se1.033 In1.014 In1.013 0.24217722 -0.00002871 0.00005507 0.00000000 VJAIM 1 Mu1.0002 Se1.033 In1.014 In1.013 0.27274941 -0.00048233 0.00094367 -0.00000046 VJAIM 1 Mu1.0001 Se1.034 In1.014 In1.013 0.24907732 -0.00016300 0.00019049 -0.00000003 VJAIM 1 Mu1.0002 Se1.034 In1.014 In1.013 0.27964952 -0.00029441 0.00039166 -0.00000012 VJAIM 1 Mu1.0001 Se1.035 In1.014 In1.013 0.25309049 0.00032382 -0.00038630 -0.00000013 VJAIM 1 Mu1.0002 Se1.035 In1.014 In1.013 0.28366269 0.00021785 -0.00037453 -0.00000008 VJAIM 1 Mu1.0001 Se1.036 In1.014 In1.013 0.27968321 -0.00044515 0.00054324 -0.00000024 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.009 0.23001690 0.00080511 -0.00092349 -0.00000074 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.009 0.26058910 -0.00056592 0.00074276 -0.00000042 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.009 0.29953977 0.00029431 -0.00037029 -0.00000011 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.009 0.26653099 0.00064611 -0.00078179 -0.00000051 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.009 0.29710319 -0.00014756 0.00019997 -0.00000003 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.009 0.27154318 0.00069882 -0.00082901 -0.00000058 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.010 0.19467040 -0.00103075 0.00107193 -0.00000110 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.010 0.22524260 0.00067139 -0.00084116 -0.00000056 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.010 0.26419326 -0.00112460 0.00131635 -0.00000148 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.010 0.23118449 -0.00008448 0.00011796 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.010 0.26175668 0.00005743 -0.00007129 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.010 0.23619667 -0.00058757 0.00068745 -0.00000040 VJAIM 1 Mu1.0002 Se1.026 In1.015 In1.010 0.26676887 0.00027789 -0.00043258 -0.00000012 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.010 0.27755145 0.00024515 -0.00031509 -0.00000008 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.010 0.29166556 -0.00031152 0.00038472 -0.00000012 VJAIM 1 Mu1.0001 Se1.029 In1.015 In1.010 0.29689603 0.00131412 -0.00166691 -0.00000219 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.011 0.16638815 0.00013508 -0.00012249 -0.00000002 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.011 0.19696035 -0.00024868 0.00027064 -0.00000007 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.011 0.23591101 0.00010275 -0.00011548 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.011 0.20290224 0.00008582 -0.00012810 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.011 0.23347443 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Mu1.0001 Se1.031 In1.015 In1.011 0.29061052 0.00041724 -0.00055756 -0.00000023 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.012 0.13455312 0.00003120 -0.00002244 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.012 0.16512531 -0.00009321 0.00009081 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.012 0.20407598 0.00006310 -0.00004110 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.012 0.17106720 -0.00082798 0.00080643 -0.00000067 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.012 0.20163940 0.00036762 -0.00043664 -0.00000016 VJAIM 1 Mu1.0003 Se1.025 In1.015 In1.012 0.24059007 -0.00082428 0.00092561 -0.00000076 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.012 0.17607939 -0.00001625 0.00005710 0.00000000 VJAIM 1 Mu1.0002 Se1.026 In1.015 In1.012 0.20665159 -0.00019130 0.00022625 -0.00000004 VJAIM 1 Mu1.0003 Se1.026 In1.015 In1.012 0.24560225 0.00037881 -0.00044341 -0.00000017 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.012 0.21743417 0.00020846 -0.00026408 -0.00000006 VJAIM 1 Mu1.0002 Se1.027 In1.015 In1.012 0.24800637 0.00008099 -0.00009797 -0.00000001 VJAIM 1 Mu1.0003 Se1.027 In1.015 In1.012 0.28695703 0.00007338 -0.00009977 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.012 0.23154827 -0.00022414 0.00027188 -0.00000006 VJAIM 1 Mu1.0002 Se1.028 In1.015 In1.012 0.26212047 0.00018729 -0.00026445 -0.00000005 VJAIM 1 Mu1.0001 Se1.029 In1.015 In1.012 0.23677875 0.00003018 -0.00006839 0.00000000 VJAIM 1 Mu1.0002 Se1.029 In1.015 In1.012 0.26735094 0.00018700 -0.00021196 -0.00000004 VJAIM 1 Mu1.0001 Se1.030 In1.015 In1.012 0.25587682 0.00004016 -0.00000587 0.00000000 VJAIM 1 Mu1.0002 Se1.030 In1.015 In1.012 0.28644901 0.00001574 -0.00008889 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.015 In1.012 0.25877549 -0.00010531 0.00013624 -0.00000001 VJAIM 1 Mu1.0002 Se1.031 In1.015 In1.012 0.28934769 0.00013129 -0.00019130 -0.00000003 VJAIM 1 Mu1.0001 Se1.032 In1.015 In1.012 0.28875492 0.00015500 -0.00021734 -0.00000003 VJAIM 1 Mu1.0001 Se1.033 In1.015 In1.012 0.29089584 0.00033232 -0.00038482 -0.00000013 VJAIM 1 Mu1.0001 Se1.034 In1.015 In1.012 0.29779595 0.00042447 -0.00057656 -0.00000024 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.013 0.07504060 -0.00071918 0.00034420 -0.00000025 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.013 0.10561280 0.00013335 -0.00008752 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.013 0.14456346 0.00006186 -0.00005053 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.013 0.11155469 0.00012849 -0.00008486 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.013 0.14212688 -0.00011094 0.00007550 -0.00000001 VJAIM 1 Mu1.0003 Se1.025 In1.015 In1.013 0.18107755 0.00030114 -0.00032014 -0.00000010 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.013 0.11656687 -0.00205727 0.00146764 -0.00000302 VJAIM 1 Mu1.0002 Se1.026 In1.015 In1.013 0.14713907 0.00068916 -0.00059302 -0.00000041 VJAIM 1 Mu1.0003 Se1.026 In1.015 In1.013 0.18608974 -0.00022797 0.00021548 -0.00000005 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.013 0.15792165 0.00092601 -0.00085574 -0.00000079 VJAIM 1 Mu1.0002 Se1.027 In1.015 In1.013 0.18849385 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Mu1.0002 Se1.031 In1.015 In1.013 0.22983517 0.00059397 -0.00070096 -0.00000042 VJAIM 1 Mu1.0003 Se1.031 In1.015 In1.013 0.26878584 -0.00038338 0.00044531 -0.00000017 VJAIM 1 Mu1.0001 Se1.032 In1.015 In1.013 0.22924241 0.00051120 -0.00061863 -0.00000032 VJAIM 1 Mu1.0002 Se1.032 In1.015 In1.013 0.25981460 -0.00008996 0.00009074 -0.00000001 VJAIM 1 Mu1.0003 Se1.032 In1.015 In1.013 0.29876527 0.00016700 -0.00017394 -0.00000003 VJAIM 1 Mu1.0001 Se1.033 In1.015 In1.013 0.23138333 -0.00136683 0.00161404 -0.00000221 VJAIM 1 Mu1.0002 Se1.033 In1.015 In1.013 0.26195552 0.00064320 -0.00080300 -0.00000052 VJAIM 1 Mu1.0001 Se1.034 In1.015 In1.013 0.23828343 0.00030422 -0.00039122 -0.00000012 VJAIM 1 Mu1.0002 Se1.034 In1.015 In1.013 0.26885563 0.00037027 -0.00048266 -0.00000018 VJAIM 1 Mu1.0001 Se1.035 In1.015 In1.013 0.24229660 -0.00116861 0.00141024 -0.00000165 VJAIM 1 Mu1.0002 Se1.035 In1.015 In1.013 0.27286880 0.00013057 -0.00014172 -0.00000002 VJAIM 1 Mu1.0001 Se1.036 In1.015 In1.013 0.26888932 0.00128757 -0.00157922 -0.00000203 VJAIM 1 Mu1.0002 Se1.036 In1.015 In1.013 0.29946152 -0.00041876 0.00058985 -0.00000025 VJAIM 1 Mu1.0001 Se1.037 In1.015 In1.013 0.29408342 0.00072306 -0.00091618 -0.00000066 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.014 0.04503747 -0.00039294 0.00011609 -0.00000005 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.014 0.07560967 -0.00010623 0.00005070 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.014 0.11456033 0.00005847 -0.00003543 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.014 0.08155156 0.00070952 -0.00037390 -0.00000027 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.014 0.11212375 -0.00127730 0.00089892 -0.00000115 VJAIM 1 Mu1.0003 Se1.025 In1.015 In1.014 0.15107442 0.00071841 -0.00062136 -0.00000045 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.014 0.08656374 -0.00070077 0.00037294 -0.00000026 VJAIM 1 Mu1.0002 Se1.026 In1.015 In1.014 0.11713594 -0.00002888 0.00000636 0.00000000 VJAIM 1 Mu1.0003 Se1.026 In1.015 In1.014 0.15608661 0.00010525 -0.00011085 -0.00000001 VJAIM 1 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0.00048880 -0.00063650 -0.00000031 VJAIM 1 Mu1.0001 Se1.031 In1.015 In1.014 0.16925984 -0.00022168 0.00020602 -0.00000005 VJAIM 1 Mu1.0002 Se1.031 In1.015 In1.014 0.19983204 -0.00014887 0.00015836 -0.00000002 VJAIM 1 Mu1.0003 Se1.031 In1.015 In1.014 0.23878271 0.00050045 -0.00060875 -0.00000030 VJAIM 1 Mu1.0001 Se1.032 In1.015 In1.014 0.19923928 0.00006874 -0.00004573 0.00000000 VJAIM 1 Mu1.0002 Se1.032 In1.015 In1.014 0.22981147 0.00015663 -0.00018587 -0.00000003 VJAIM 1 Mu1.0003 Se1.032 In1.015 In1.014 0.26876214 -0.00036339 0.00050170 -0.00000018 VJAIM 1 Mu1.0001 Se1.033 In1.015 In1.014 0.20138020 -0.00118479 0.00130265 -0.00000154 VJAIM 1 Mu1.0002 Se1.033 In1.015 In1.014 0.23195239 0.00131688 -0.00164550 -0.00000217 VJAIM 1 Mu1.0003 Se1.033 In1.015 In1.014 0.27090306 -0.00072039 0.00086739 -0.00000062 VJAIM 1 Mu1.0001 Se1.034 In1.015 In1.014 0.20828030 0.00011831 -0.00013764 -0.00000002 VJAIM 1 Mu1.0002 Se1.034 In1.015 In1.014 0.23885250 0.00070216 -0.00081388 -0.00000057 VJAIM 1 Mu1.0003 Se1.034 In1.015 In1.014 0.27780316 -0.00004550 0.00006862 0.00000000 VJAIM 1 Mu1.0001 Se1.035 In1.015 In1.014 0.21229347 -0.00018619 0.00016948 -0.00000003 VJAIM 1 Mu1.0002 Se1.035 In1.015 In1.014 0.24286567 -0.00041710 0.00052665 -0.00000022 VJAIM 1 Mu1.0003 Se1.035 In1.015 In1.014 0.28181634 0.00066141 -0.00086904 -0.00000057 VJAIM 1 Mu1.0001 Se1.036 In1.015 In1.014 0.23888619 0.00011299 -0.00017011 -0.00000002 VJAIM 1 Mu1.0002 Se1.036 In1.015 In1.014 0.26945839 0.00009005 -0.00009873 -0.00000001 VJAIM 1 Mu1.0001 Se1.037 In1.015 In1.014 0.26408029 0.00082532 -0.00101385 -0.00000084 VJAIM 1 Mu1.0002 Se1.037 In1.015 In1.014 0.29465249 -0.00115719 0.00161609 -0.00000187 VJAIM 1 Mu1.0001 Se1.038 In1.015 In1.014 0.27179925 -0.00129317 0.00162445 -0.00000210 VJAIM 1 Mu1.0001 Se1.039 In1.015 In1.014 0.29054985 0.00008802 -0.00013882 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.009 0.17777695 -0.00026036 0.00026120 -0.00000007 VJAIM 1 Mu1.0002 Se1.024 In1.016 In1.009 0.20834914 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Mu1.0001 Se1.030 In1.016 In1.009 0.29910065 -0.00000500 0.00000124 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.010 0.14243044 0.00028366 -0.00024269 -0.00000007 VJAIM 1 Mu1.0002 Se1.024 In1.016 In1.010 0.17300264 0.00061235 -0.00073974 -0.00000045 VJAIM 1 Mu1.0003 Se1.024 In1.016 In1.010 0.21195331 0.00053756 -0.00057212 -0.00000031 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.010 0.17894453 -0.00000904 0.00001286 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.016 In1.010 0.20951673 -0.00002665 -0.00003571 0.00000000 VJAIM 1 Mu1.0003 Se1.025 In1.016 In1.010 0.24846739 0.00001509 -0.00006764 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.010 0.18395672 0.00016369 -0.00017195 -0.00000003 VJAIM 1 Mu1.0002 Se1.026 In1.016 In1.010 0.21452891 -0.00002629 -0.00009714 0.00000000 VJAIM 1 Mu1.0003 Se1.026 In1.016 In1.010 0.25347958 0.00029355 -0.00034686 -0.00000010 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.010 0.22531150 -0.00004903 0.00006138 0.00000000 VJAIM 1 Mu1.0002 Se1.027 In1.016 In1.010 0.25588369 0.00009014 -0.00005909 -0.00000001 VJAIM 1 Mu1.0003 Se1.027 In1.016 In1.010 0.29483436 -0.00009564 0.00013712 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.010 0.23942560 0.00005111 -0.00007597 0.00000000 VJAIM 1 Mu1.0002 Se1.028 In1.016 In1.010 0.26999780 -0.00003485 -0.00000580 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.010 0.24465608 -0.00035812 0.00042851 -0.00000015 VJAIM 1 Mu1.0002 Se1.029 In1.016 In1.010 0.27522827 -0.00050001 0.00093336 -0.00000047 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.010 0.26375414 -0.00013995 0.00019708 -0.00000003 VJAIM 1 Mu1.0002 Se1.030 In1.016 In1.010 0.29432634 0.00005672 -0.00007358 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.010 0.26665282 0.00013807 -0.00017615 -0.00000002 VJAIM 1 Mu1.0002 Se1.031 In1.016 In1.010 0.29722501 0.00008138 -0.00022598 -0.00000002 VJAIM 1 Mu1.0001 Se1.032 In1.016 In1.010 0.29663225 0.00022240 -0.00028977 -0.00000006 VJAIM 1 Mu1.0001 Se1.033 In1.016 In1.010 0.29877317 0.00025013 -0.00034378 -0.00000009 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.011 0.11414819 0.00017642 -0.00012140 -0.00000002 VJAIM 1 Mu1.0002 Se1.024 In1.016 In1.011 0.14472039 0.00022295 -0.00017117 -0.00000004 VJAIM 1 Mu1.0003 Se1.024 In1.016 In1.011 0.18367106 -0.00063960 0.00061666 -0.00000039 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.011 0.15066228 0.00020018 -0.00016946 -0.00000003 VJAIM 1 Mu1.0002 Se1.025 In1.016 In1.011 0.18123448 0.00049941 -0.00048804 -0.00000024 VJAIM 1 Mu1.0003 Se1.025 In1.016 In1.011 0.22018514 -0.00125655 0.00139480 -0.00000175 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.011 0.15567447 0.00044782 -0.00040669 -0.00000018 VJAIM 1 Mu1.0002 Se1.026 In1.016 In1.011 0.18624666 0.00044746 -0.00048650 -0.00000022 VJAIM 1 Mu1.0003 Se1.026 In1.016 In1.011 0.22519733 -0.00088732 0.00100530 -0.00000089 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.011 0.19702925 -0.00034738 0.00036932 -0.00000013 VJAIM 1 Mu1.0002 Se1.027 In1.016 In1.011 0.22760144 -0.00080269 0.00092653 -0.00000074 VJAIM 1 Mu1.0003 Se1.027 In1.016 In1.011 0.26655211 0.00048938 -0.00058583 -0.00000029 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.011 0.21114335 0.00020077 -0.00021566 -0.00000004 VJAIM 1 Mu1.0002 Se1.028 In1.016 In1.011 0.24171555 0.00056866 -0.00067154 -0.00000038 VJAIM 1 Mu1.0003 Se1.028 In1.016 In1.011 0.28066621 0.00021943 -0.00024907 -0.00000005 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.011 0.21637383 -0.00068461 0.00076673 -0.00000052 VJAIM 1 Mu1.0002 Se1.029 In1.016 In1.011 0.24694602 -0.00094073 0.00117549 -0.00000111 VJAIM 1 Mu1.0003 Se1.029 In1.016 In1.011 0.28589669 0.00124228 -0.00154972 -0.00000193 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.011 0.23547189 -0.00003679 0.00005123 0.00000000 VJAIM 1 Mu1.0002 Se1.030 In1.016 In1.011 0.26604409 0.00008826 -0.00013710 -0.00000001 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.011 0.23837057 0.00036162 -0.00043465 -0.00000016 VJAIM 1 Mu1.0002 Se1.031 In1.016 In1.011 0.26894276 0.00022987 -0.00032355 -0.00000007 VJAIM 1 Mu1.0001 Se1.032 In1.016 In1.011 0.26835000 -0.00020758 0.00027116 -0.00000006 VJAIM 1 Mu1.0002 Se1.032 In1.016 In1.011 0.29892220 -0.00045358 0.00062763 -0.00000028 VJAIM 1 Mu1.0001 Se1.033 In1.016 In1.011 0.27049092 -0.00009639 0.00012060 -0.00000001 VJAIM 1 Mu1.0001 Se1.034 In1.016 In1.011 0.27739102 -0.00037669 0.00047774 -0.00000018 VJAIM 1 Mu1.0001 Se1.035 In1.016 In1.011 0.28140420 0.00033572 -0.00043779 -0.00000015 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.012 0.08231316 0.00013084 -0.00006981 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.016 In1.012 0.11288536 0.00009579 -0.00006487 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.016 In1.012 0.15183602 0.00008948 -0.00005618 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.012 0.11882725 0.00023919 -0.00016320 -0.00000004 VJAIM 1 Mu1.0002 Se1.025 In1.016 In1.012 0.14939944 0.00068273 -0.00067389 -0.00000046 VJAIM 1 Mu1.0003 Se1.025 In1.016 In1.012 0.18835011 0.00046379 -0.00049320 -0.00000023 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.012 0.12383943 0.00004993 -0.00002566 0.00000000 VJAIM 1 Mu1.0002 Se1.026 In1.016 In1.012 0.15441163 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Mu1.0002 Se1.030 In1.016 In1.012 0.23420906 0.00009298 -0.00015426 -0.00000001 VJAIM 1 Mu1.0003 Se1.030 In1.016 In1.012 0.27315972 0.00048448 -0.00054356 -0.00000026 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.012 0.20653553 0.00009481 -0.00008767 -0.00000001 VJAIM 1 Mu1.0002 Se1.031 In1.016 In1.012 0.23710773 0.00009992 -0.00015185 -0.00000002 VJAIM 1 Mu1.0003 Se1.031 In1.016 In1.012 0.27605840 0.00051287 -0.00069372 -0.00000036 VJAIM 1 Mu1.0001 Se1.032 In1.016 In1.012 0.23651497 0.00012423 -0.00018581 -0.00000002 VJAIM 1 Mu1.0002 Se1.032 In1.016 In1.012 0.26708716 0.00000069 -0.00001425 0.00000000 VJAIM 1 Mu1.0001 Se1.033 In1.016 In1.012 0.23865589 -0.00003644 0.00000778 0.00000000 VJAIM 1 Mu1.0002 Se1.033 In1.016 In1.012 0.26922808 -0.00022535 0.00025608 -0.00000006 VJAIM 1 Mu1.0001 Se1.034 In1.016 In1.012 0.24555599 -0.00025781 0.00031562 -0.00000008 VJAIM 1 Mu1.0002 Se1.034 In1.016 In1.012 0.27612819 -0.00043104 0.00064800 -0.00000028 VJAIM 1 Mu1.0001 Se1.035 In1.016 In1.012 0.24956916 0.00015854 -0.00016196 -0.00000003 VJAIM 1 Mu1.0002 Se1.035 In1.016 In1.012 0.28014136 0.00014253 -0.00014461 -0.00000002 VJAIM 1 Mu1.0001 Se1.036 In1.016 In1.012 0.27616188 -0.00011380 0.00013373 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.013 0.02280064 -0.00006690 0.00000955 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.016 In1.013 0.05337284 0.00000969 -0.00000748 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.016 In1.013 0.09232351 0.00015068 -0.00008287 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.013 0.05931473 -0.00000591 0.00000041 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.016 In1.013 0.08988693 0.00000907 -0.00000805 0.00000000 VJAIM 1 Mu1.0003 Se1.025 In1.016 In1.013 0.12883759 0.00037327 -0.00027065 -0.00000010 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.013 0.06432692 0.00006635 -0.00003052 0.00000000 VJAIM 1 Mu1.0002 Se1.026 In1.016 In1.013 0.09489911 0.00051361 -0.00036642 -0.00000019 VJAIM 1 Mu1.0003 Se1.026 In1.016 In1.013 0.13384978 0.00071121 -0.00055063 -0.00000039 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.013 0.10568170 0.00012016 -0.00007505 -0.00000001 VJAIM 1 Mu1.0002 Se1.027 In1.016 In1.013 0.13625389 -0.00004495 -0.00002501 0.00000000 VJAIM 1 Mu1.0003 Se1.027 In1.016 In1.013 0.17520456 -0.00024570 0.00022781 -0.00000006 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.013 0.11979580 -0.00007550 0.00006079 0.00000000 VJAIM 1 Mu1.0002 Se1.028 In1.016 In1.013 0.15036800 0.00001257 -0.00000422 0.00000000 VJAIM 1 Mu1.0003 Se1.028 In1.016 In1.013 0.18931866 -0.00018935 0.00019227 -0.00000004 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.013 0.12502628 0.00004271 -0.00002178 0.00000000 VJAIM 1 Mu1.0002 Se1.029 In1.016 In1.013 0.15559847 -0.00049997 0.00050442 -0.00000025 VJAIM 1 Mu1.0003 Se1.029 In1.016 In1.013 0.19454914 -0.00084928 0.00085828 -0.00000073 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.013 0.14412434 0.00000432 -0.00000928 0.00000000 VJAIM 1 Mu1.0002 Se1.030 In1.016 In1.013 0.17469654 -0.00013681 0.00013824 -0.00000002 VJAIM 1 Mu1.0003 Se1.030 In1.016 In1.013 0.21364720 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Mu1.0003 Se1.034 In1.016 In1.013 0.25556634 -0.00023476 0.00026736 -0.00000006 VJAIM 1 Mu1.0001 Se1.035 In1.016 In1.013 0.19005665 -0.00014826 0.00015348 -0.00000002 VJAIM 1 Mu1.0002 Se1.035 In1.016 In1.013 0.22062884 0.00001596 0.00006749 0.00000000 VJAIM 1 Mu1.0003 Se1.035 In1.016 In1.013 0.25957951 0.00028452 -0.00034606 -0.00000010 VJAIM 1 Mu1.0001 Se1.036 In1.016 In1.013 0.21664937 -0.00008245 0.00010812 -0.00000001 VJAIM 1 Mu1.0002 Se1.036 In1.016 In1.013 0.24722156 -0.00081540 0.00096041 -0.00000078 VJAIM 1 Mu1.0003 Se1.036 In1.016 In1.013 0.28617223 -0.00087667 0.00104609 -0.00000092 VJAIM 1 Mu1.0001 Se1.037 In1.016 In1.013 0.24184346 -0.00016856 0.00018018 -0.00000003 VJAIM 1 Mu1.0002 Se1.037 In1.016 In1.013 0.27241566 -0.00052446 0.00082715 -0.00000043 VJAIM 1 Mu1.0001 Se1.038 In1.016 In1.013 0.24956242 -0.00005725 0.00006773 0.00000000 VJAIM 1 Mu1.0002 Se1.038 In1.016 In1.013 0.28013461 0.00033604 -0.00045766 -0.00000015 VJAIM 1 Mu1.0001 Se1.039 In1.016 In1.013 0.26831302 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0.00049084 -0.00058178 -0.00000029 VJAIM 1 Mu1.0001 Se1.035 In1.017 In1.012 0.21205445 0.00007457 -0.00009931 -0.00000001 VJAIM 1 Mu1.0002 Se1.035 In1.017 In1.012 0.24262665 0.00001587 0.00000829 0.00000000 VJAIM 1 Mu1.0003 Se1.035 In1.017 In1.012 0.28157732 0.00039285 -0.00050007 -0.00000020 VJAIM 1 Mu1.0001 Se1.036 In1.017 In1.012 0.23864717 -0.00006617 0.00007091 0.00000000 VJAIM 1 Mu1.0002 Se1.036 In1.017 In1.012 0.26921937 -0.00010843 0.00015948 -0.00000002 VJAIM 1 Mu1.0001 Se1.037 In1.017 In1.012 0.26384127 -0.00116426 0.00142157 -0.00000166 VJAIM 1 Mu1.0002 Se1.037 In1.017 In1.012 0.29441347 0.00089564 -0.00126569 -0.00000113 VJAIM 1 Mu1.0001 Se1.038 In1.017 In1.012 0.27156022 0.00071884 -0.00089805 -0.00000065 VJAIM 1 Mu1.0001 Se1.039 In1.017 In1.012 0.29031083 0.00001873 -0.00002126 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.013 -0.01471407 -0.00044701 -0.00004253 0.00000002 VJAIM 1 Mu1.0002 Se1.024 In1.017 In1.013 0.01585813 0.00006958 -0.00000856 0.00000000 VJAIM 1 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0.00027735 -0.00030528 -0.00000008 VJAIM 1 Mu1.0001 Se2.018 In2.005 In1.017 0.22506467 -0.00036199 0.00040010 -0.00000014 VJAIM 1 Mu1.0002 Se2.018 In2.005 In1.017 0.25563687 0.00039066 -0.00050959 -0.00000020 VJAIM 1 Mu1.0003 Se2.018 In2.005 In1.017 0.29458754 -0.00049726 0.00061553 -0.00000031 VJAIM 1 Mu1.0001 Se2.019 In2.005 In1.017 0.22585308 0.00024237 -0.00027915 -0.00000007 VJAIM 1 Mu1.0002 Se2.019 In2.005 In1.017 0.25642528 -0.00015733 0.00020664 -0.00000003 VJAIM 1 Mu1.0003 Se2.019 In2.005 In1.017 0.29537595 0.00001951 -0.00002151 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.005 In1.017 0.27501205 -0.00040874 0.00047712 -0.00000020 VJAIM 1 Mu1.0001 Se2.021 In2.005 In1.017 0.28131650 -0.00122063 0.00149765 -0.00000183 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.009 0.28456206 -0.00028980 0.00034821 -0.00000010 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.010 0.24921556 -0.00005668 0.00009355 -0.00000001 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.010 0.27978775 -0.00051091 0.00056626 -0.00000029 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.011 0.22093331 0.00024282 -0.00027861 -0.00000007 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.011 0.25150550 0.00057908 -0.00076281 -0.00000044 VJAIM 1 Mu1.0003 Se2.014 In2.006 In1.011 0.29045617 -0.00179400 0.00218397 -0.00000392 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.011 0.27714521 0.00017284 -0.00020667 -0.00000004 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.012 0.18909827 0.00009791 -0.00008655 -0.00000001 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.012 0.21967047 0.00010343 -0.00011414 -0.00000001 VJAIM 1 Mu1.0003 Se2.014 In2.006 In1.012 0.25862114 -0.00018473 0.00023091 -0.00000004 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.012 0.24531018 0.00001288 -0.00002880 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.012 0.27588237 -0.00008257 0.00011815 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.012 0.27301045 -0.00003622 -0.00002027 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.013 0.12958576 -0.00104195 0.00080487 -0.00000084 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.013 0.16015795 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Mu1.0001 Se2.019 In2.006 In1.013 0.26135115 -0.00035999 0.00045532 -0.00000016 VJAIM 1 Mu1.0002 Se2.019 In2.006 In1.013 0.29192335 0.00003619 -0.00000079 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.014 0.09958263 -0.00045128 0.00026353 -0.00000012 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.014 0.13015482 0.00083636 -0.00069475 -0.00000058 VJAIM 1 Mu1.0003 Se2.014 In2.006 In1.014 0.16910549 0.00215647 -0.00198856 -0.00000429 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.014 0.15579453 -0.00044656 0.00042259 -0.00000019 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.014 0.18636673 -0.00050913 0.00056677 -0.00000029 VJAIM 1 Mu1.0003 Se2.015 In2.006 In1.014 0.22531739 -0.00216620 0.00251440 -0.00000545 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.014 0.18349480 -0.00023233 0.00029246 -0.00000007 VJAIM 1 Mu1.0002 Se2.016 In2.006 In1.014 0.21406700 -0.00060231 0.00070407 -0.00000042 VJAIM 1 Mu1.0003 Se2.016 In2.006 In1.014 0.25301766 -0.00195921 0.00235250 -0.00000461 VJAIM 1 Mu1.0001 Se2.017 In2.006 In1.014 0.21444543 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Mu1.0001 Se2.015 In2.006 In1.015 0.14500064 0.00006931 -0.00003264 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.015 0.17557284 -0.00030115 0.00026205 -0.00000008 VJAIM 1 Mu1.0003 Se2.015 In2.006 In1.015 0.21452350 -0.00043231 0.00049699 -0.00000021 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.015 0.17270091 -0.00015942 0.00017365 -0.00000003 VJAIM 1 Mu1.0002 Se2.016 In2.006 In1.015 0.20327311 -0.00031244 0.00030973 -0.00000010 VJAIM 1 Mu1.0003 Se2.016 In2.006 In1.015 0.24222377 -0.00037368 0.00045278 -0.00000017 VJAIM 1 Mu1.0001 Se2.017 In2.006 In1.015 0.20365154 0.00110523 -0.00124350 -0.00000137 VJAIM 1 Mu1.0002 Se2.017 In2.006 In1.015 0.23422374 -0.00033602 0.00052395 -0.00000018 VJAIM 1 Mu1.0003 Se2.017 In2.006 In1.015 0.27317440 0.00064251 -0.00082701 -0.00000053 VJAIM 1 Mu1.0001 Se2.018 In2.006 In1.015 0.21976572 -0.00025336 0.00029321 -0.00000007 VJAIM 1 Mu1.0002 Se2.018 In2.006 In1.015 0.25033792 -0.00033843 0.00038891 -0.00000013 VJAIM 1 Mu1.0003 Se2.018 In2.006 In1.015 0.28928858 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Mu1.0001 Se2.016 In2.006 In1.016 0.12046095 0.00017635 -0.00013656 -0.00000002 VJAIM 1 Mu1.0002 Se2.016 In2.006 In1.016 0.15103315 0.00050262 -0.00048801 -0.00000025 VJAIM 1 Mu1.0003 Se2.016 In2.006 In1.016 0.18998382 0.00056715 -0.00058619 -0.00000033 VJAIM 1 Mu1.0001 Se2.017 In2.006 In1.016 0.15141158 -0.00050129 0.00047081 -0.00000024 VJAIM 1 Mu1.0002 Se2.017 In2.006 In1.016 0.18198378 -0.00051994 0.00067378 -0.00000035 VJAIM 1 Mu1.0003 Se2.017 In2.006 In1.016 0.22093445 -0.00034002 0.00039567 -0.00000013 VJAIM 1 Mu1.0001 Se2.018 In2.006 In1.016 0.16752576 0.00016913 -0.00016351 -0.00000003 VJAIM 1 Mu1.0002 Se2.018 In2.006 In1.016 0.19809796 0.00066180 -0.00078089 -0.00000052 VJAIM 1 Mu1.0003 Se2.018 In2.006 In1.016 0.23704863 0.00038469 -0.00041652 -0.00000016 VJAIM 1 Mu1.0001 Se2.019 In2.006 In1.016 0.16831417 -0.00020812 0.00021105 -0.00000004 VJAIM 1 Mu1.0002 Se2.019 In2.006 In1.016 0.19888637 -0.00040716 0.00045715 -0.00000019 VJAIM 1 Mu1.0003 Se2.019 In2.006 In1.016 0.23783704 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Mu1.0001 Se2.014 In2.006 In1.017 -0.00096593 0.00066544 0.00000421 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.017 0.02960627 -0.00036681 0.00007435 -0.00000003 VJAIM 1 Mu1.0003 Se2.014 In2.006 In1.017 0.06855693 0.00037037 -0.00015737 -0.00000006 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.05524597 -0.00004957 0.00002441 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.017 0.08581817 0.00009932 -0.00006894 -0.00000001 VJAIM 1 Mu1.0003 Se2.015 In2.006 In1.017 0.12476883 -0.00014896 0.00012213 -0.00000002 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.017 0.08294624 0.00000146 -0.00000106 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.006 In1.017 0.11351844 -0.00013248 0.00008119 -0.00000001 VJAIM 1 Mu1.0003 Se2.016 In2.006 In1.017 0.15246911 0.00003325 -0.00002303 0.00000000 VJAIM 1 Mu1.0001 Se2.017 In2.006 In1.017 0.11389687 0.00080423 -0.00057863 -0.00000047 VJAIM 1 Mu1.0002 Se2.017 In2.006 In1.017 0.14446907 -0.00050030 0.00048364 -0.00000024 VJAIM 1 Mu1.0003 Se2.017 In2.006 In1.017 0.18341974 0.00045951 -0.00047084 -0.00000022 VJAIM 1 Mu1.0001 Se2.018 In2.006 In1.017 0.13001105 -0.00017610 0.00013125 -0.00000002 VJAIM 1 Mu1.0002 Se2.018 In2.006 In1.017 0.16058325 -0.00000879 -0.00000656 0.00000000 VJAIM 1 Mu1.0003 Se2.018 In2.006 In1.017 0.19953392 -0.00004040 0.00003884 0.00000000 VJAIM 1 Mu1.0001 Se2.019 In2.006 In1.017 0.13079946 0.00003690 -0.00002770 0.00000000 VJAIM 1 Mu1.0002 Se2.019 In2.006 In1.017 0.16137166 -0.00008147 0.00008481 -0.00000001 VJAIM 1 Mu1.0003 Se2.019 In2.006 In1.017 0.20032233 0.00018928 -0.00019233 -0.00000004 VJAIM 1 Mu1.0001 Se2.020 In2.006 In1.017 0.17995843 -0.00053374 0.00053996 -0.00000029 VJAIM 1 Mu1.0002 Se2.020 In2.006 In1.017 0.21053062 0.00018447 -0.00028322 -0.00000005 VJAIM 1 Mu1.0003 Se2.020 In2.006 In1.017 0.24948129 -0.00029417 0.00035895 -0.00000011 VJAIM 1 Mu1.0001 Se2.021 In2.006 In1.017 0.18626288 -0.00109387 0.00112241 -0.00000123 VJAIM 1 Mu1.0002 Se2.021 In2.006 In1.017 0.21683508 0.00089879 -0.00108674 -0.00000098 VJAIM 1 Mu1.0003 Se2.021 In2.006 In1.017 0.25578575 -0.00072906 0.00088029 -0.00000064 VJAIM 1 Mu1.0001 Se2.022 In2.006 In1.017 0.22370264 -0.00048578 0.00055307 -0.00000027 VJAIM 1 Mu1.0002 Se2.022 In2.006 In1.017 0.25427483 0.00072328 -0.00089181 -0.00000065 VJAIM 1 Mu1.0003 Se2.022 In2.006 In1.017 0.29322550 -0.00075434 0.00092279 -0.00000070 VJAIM 1 Mu1.0001 Se2.023 In2.006 In1.017 0.22717143 0.00027053 -0.00030004 -0.00000008 VJAIM 1 Mu1.0002 Se2.023 In2.006 In1.017 0.25774363 0.00025354 -0.00028296 -0.00000007 VJAIM 1 Mu1.0003 Se2.023 In2.006 In1.017 0.29669429 -0.00032526 0.00039208 -0.00000013 VJAIM 1 Mu1.0001 Se2.024 In2.006 In1.017 0.25746853 -0.00051100 0.00058343 -0.00000030 VJAIM 1 Mu1.0002 Se2.024 In2.006 In1.017 0.28804073 0.00034006 -0.00042916 -0.00000015 VJAIM 1 Mu1.0001 Se2.025 In2.006 In1.017 0.27241768 0.00036033 -0.00043844 -0.00000016 VJAIM 1 Mu1.0001 Se2.026 In2.006 In1.017 0.28147983 0.00021725 -0.00028417 -0.00000006 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.009 0.27069414 0.00020185 -0.00026746 -0.00000005 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.010 0.23534764 0.00015449 -0.00015658 -0.00000002 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.010 0.26591983 -0.00016919 0.00013334 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.010 0.29155954 -0.00005960 0.00007662 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.011 0.20706539 0.00051762 -0.00055082 -0.00000029 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.011 0.23763758 0.00032218 -0.00038932 -0.00000013 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.011 0.27658825 -0.00109228 0.00130821 -0.00000143 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.011 0.26327729 0.00000942 -0.00000682 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.011 0.29384948 -0.00049533 0.00064487 -0.00000032 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.011 0.29097756 0.00023659 -0.00031974 -0.00000008 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.012 0.17523035 0.00042532 -0.00041852 -0.00000018 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.012 0.20580255 0.00007687 -0.00007326 -0.00000001 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.012 0.24475321 -0.00017453 0.00019430 -0.00000003 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.012 0.23144225 0.00013359 -0.00017019 -0.00000002 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.012 0.26201445 -0.00010980 0.00015527 -0.00000002 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.012 0.25914252 0.00031750 -0.00045927 -0.00000015 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.012 0.28971472 0.00031431 -0.00038078 -0.00000012 VJAIM 1 Mu1.0001 Se2.017 In2.007 In1.012 0.29009315 0.00041002 -0.00052607 -0.00000022 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.013 0.11571784 -0.00021675 0.00014910 -0.00000003 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.013 0.14629003 -0.00016909 0.00021867 -0.00000004 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.013 0.18524070 0.00049646 -0.00049303 -0.00000024 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.013 0.17192974 0.00000633 -0.00001217 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.013 0.20250193 -0.00015743 0.00018909 -0.00000003 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.013 0.24145260 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Mu1.0002 Se2.014 In2.007 In1.014 0.11628690 0.00015864 -0.00011953 -0.00000002 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.014 0.15523757 0.00013203 -0.00008857 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.14192661 0.00009451 -0.00008610 -0.00000001 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.014 0.17249880 0.00049759 -0.00048365 -0.00000024 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.014 0.21144947 0.00103523 -0.00110476 -0.00000114 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.014 0.16962688 0.00011000 -0.00008373 -0.00000001 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.014 0.20019907 0.00097813 -0.00111597 -0.00000109 VJAIM 1 Mu1.0003 Se2.016 In2.007 In1.014 0.23914974 0.00175569 -0.00210476 -0.00000370 VJAIM 1 Mu1.0001 Se2.017 In2.007 In1.014 0.20057751 -0.00024389 0.00024940 -0.00000006 VJAIM 1 Mu1.0002 Se2.017 In2.007 In1.014 0.23114970 0.00026400 -0.00036573 -0.00000010 VJAIM 1 Mu1.0003 Se2.017 In2.007 In1.014 0.27010037 0.00011327 -0.00016549 -0.00000002 VJAIM 1 Mu1.0001 Se2.018 In2.007 In1.014 0.21669169 0.00032307 -0.00034978 -0.00000011 VJAIM 1 Mu1.0002 Se2.018 In2.007 In1.014 0.24726388 0.00036141 -0.00037177 -0.00000013 VJAIM 1 Mu1.0003 Se2.018 In2.007 In1.014 0.28621455 -0.00018003 0.00021040 -0.00000004 VJAIM 1 Mu1.0001 Se2.019 In2.007 In1.014 0.21748010 -0.00021152 0.00023086 -0.00000005 VJAIM 1 Mu1.0002 Se2.019 In2.007 In1.014 0.24805230 -0.00036502 0.00042022 -0.00000015 VJAIM 1 Mu1.0003 Se2.019 In2.007 In1.014 0.28700296 -0.00093186 0.00115700 -0.00000108 VJAIM 1 Mu1.0001 Se2.020 In2.007 In1.014 0.26663906 0.00052612 -0.00062794 -0.00000033 VJAIM 1 Mu1.0002 Se2.020 In2.007 In1.014 0.29721126 0.00069772 -0.00085614 -0.00000060 VJAIM 1 Mu1.0001 Se2.021 In2.007 In1.014 0.27294352 0.00026123 -0.00029930 -0.00000008 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.015 0.07492082 0.00152905 -0.00073183 -0.00000112 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.015 0.10549301 -0.00026603 0.00018164 -0.00000005 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.015 0.14444368 -0.00031905 0.00026900 -0.00000009 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.015 0.13113272 0.00039236 -0.00031961 -0.00000013 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.015 0.16170491 -0.00031299 0.00029033 -0.00000009 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.015 0.20065558 0.00117787 -0.00122547 -0.00000144 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.015 0.15883299 -0.00013315 0.00007557 -0.00000001 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.015 0.18940519 -0.00058937 0.00066646 -0.00000039 VJAIM 1 Mu1.0003 Se2.016 In2.007 In1.015 0.22835585 0.00145090 -0.00164742 -0.00000239 VJAIM 1 Mu1.0001 Se2.017 In2.007 In1.015 0.18978362 0.00140016 -0.00146875 -0.00000206 VJAIM 1 Mu1.0002 Se2.017 In2.007 In1.015 0.22035582 -0.00030649 0.00040006 -0.00000012 VJAIM 1 Mu1.0003 Se2.017 In2.007 In1.015 0.25930648 -0.00006211 0.00007342 0.00000000 VJAIM 1 Mu1.0001 Se2.018 In2.007 In1.015 0.20589780 -0.00085855 0.00094002 -0.00000081 VJAIM 1 Mu1.0002 Se2.018 In2.007 In1.015 0.23647000 -0.00022777 0.00022009 -0.00000005 VJAIM 1 Mu1.0003 Se2.018 In2.007 In1.015 0.27542066 0.00094529 -0.00111671 -0.00000106 VJAIM 1 Mu1.0001 Se2.019 In2.007 In1.015 0.20668621 0.00036120 -0.00039216 -0.00000014 VJAIM 1 Mu1.0002 Se2.019 In2.007 In1.015 0.23725841 -0.00033263 0.00041192 -0.00000014 VJAIM 1 Mu1.0003 Se2.019 In2.007 In1.015 0.27620907 -0.00002677 0.00001631 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.007 In1.015 0.25584517 -0.00140981 0.00167795 -0.00000237 VJAIM 1 Mu1.0002 Se2.020 In2.007 In1.015 0.28641737 -0.00021817 0.00024235 -0.00000005 VJAIM 1 Mu1.0001 Se2.021 In2.007 In1.015 0.26214963 -0.00113226 0.00137234 -0.00000155 VJAIM 1 Mu1.0002 Se2.021 In2.007 In1.015 0.29272183 0.00012040 -0.00022827 -0.00000003 VJAIM 1 Mu1.0001 Se2.022 In2.007 In1.015 0.29958938 -0.00076797 0.00097867 -0.00000075 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.02268086 -0.00008456 0.00001322 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.016 0.05325306 -0.00022241 0.00009335 -0.00000002 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.016 0.09220372 0.00012188 -0.00007136 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.07889276 0.00004442 -0.00002416 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.016 0.10946496 -0.00016862 0.00012015 -0.00000002 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.016 0.14841562 -0.00084725 0.00072531 -0.00000061 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.016 0.10659303 -0.00014113 0.00010070 -0.00000001 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.016 0.13716523 -0.00033128 0.00034595 -0.00000011 VJAIM 1 Mu1.0003 Se2.016 In2.007 In1.016 0.17611589 -0.00088435 0.00087035 -0.00000077 VJAIM 1 Mu1.0001 Se2.017 In2.007 In1.016 0.13754366 -0.00007730 0.00007790 -0.00000001 VJAIM 1 Mu1.0002 Se2.017 In2.007 In1.016 0.16811586 -0.00017506 0.00026307 -0.00000005 VJAIM 1 Mu1.0003 Se2.017 In2.007 In1.016 0.20706653 0.00002264 -0.00001814 0.00000000 VJAIM 1 Mu1.0001 Se2.018 In2.007 In1.016 0.15365784 0.00007492 -0.00007181 -0.00000001 VJAIM 1 Mu1.0002 Se2.018 In2.007 In1.016 0.18423004 0.00021105 -0.00027290 -0.00000006 VJAIM 1 Mu1.0003 Se2.018 In2.007 In1.016 0.22318071 -0.00050695 0.00056943 -0.00000029 VJAIM 1 Mu1.0001 Se2.019 In2.007 In1.016 0.15444625 -0.00001530 0.00001940 0.00000000 VJAIM 1 Mu1.0002 Se2.019 In2.007 In1.016 0.18501845 0.00004246 -0.00002586 0.00000000 VJAIM 1 Mu1.0003 Se2.019 In2.007 In1.016 0.22396912 0.00056495 -0.00062724 -0.00000035 VJAIM 1 Mu1.0001 Se2.020 In2.007 In1.016 0.20360522 0.00002081 -0.00003822 0.00000000 VJAIM 1 Mu1.0002 Se2.020 In2.007 In1.016 0.23417741 -0.00005920 -0.00001068 0.00000000 VJAIM 1 Mu1.0003 Se2.020 In2.007 In1.016 0.27312808 -0.00099927 0.00123581 -0.00000123 VJAIM 1 Mu1.0001 Se2.021 In2.007 In1.016 0.20990967 0.00025127 -0.00028492 -0.00000007 VJAIM 1 Mu1.0002 Se2.021 In2.007 In1.016 0.24048187 0.00063160 -0.00087888 -0.00000056 VJAIM 1 Mu1.0003 Se2.021 In2.007 In1.016 0.27943254 -0.00037358 0.00046935 -0.00000018 VJAIM 1 Mu1.0001 Se2.022 In2.007 In1.016 0.24734943 -0.00021782 0.00026656 -0.00000006 VJAIM 1 Mu1.0002 Se2.022 In2.007 In1.016 0.27792162 -0.00039981 0.00045029 -0.00000018 VJAIM 1 Mu1.0001 Se2.023 In2.007 In1.016 0.25081822 0.00008467 -0.00010124 -0.00000001 VJAIM 1 Mu1.0002 Se2.023 In2.007 In1.016 0.28139042 0.00010562 -0.00009737 -0.00000001 VJAIM 1 Mu1.0001 Se2.024 In2.007 In1.016 0.28111532 0.00018021 -0.00022861 -0.00000004 VJAIM 1 Mu1.0001 Se2.025 In2.007 In1.016 0.29606447 -0.00023213 0.00032326 -0.00000008 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.017 -0.01483385 0.00097387 0.00009426 0.00000009 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.017 0.01573835 -0.00029538 0.00003136 -0.00000001 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.017 0.05468901 0.00004813 -0.00001306 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.017 0.04137805 0.00016208 -0.00004707 -0.00000001 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.017 0.07195025 -0.00017642 0.00008504 -0.00000002 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.017 0.11090091 0.00024468 -0.00016379 -0.00000004 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.06907832 -0.00004468 0.00000326 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.017 0.09965052 -0.00035116 0.00025072 -0.00000009 VJAIM 1 Mu1.0003 Se2.016 In2.007 In1.017 0.13860118 0.00062288 -0.00051719 -0.00000032 VJAIM 1 Mu1.0001 Se2.017 In2.007 In1.017 0.10002895 0.00085583 -0.00054092 -0.00000046 VJAIM 1 Mu1.0002 Se2.017 In2.007 In1.017 0.13060115 -0.00034843 0.00030191 -0.00000011 VJAIM 1 Mu1.0003 Se2.017 In2.007 In1.017 0.16955181 0.00019374 -0.00017858 -0.00000003 VJAIM 1 Mu1.0001 Se2.018 In2.007 In1.017 0.11614313 -0.00056989 0.00040730 -0.00000023 VJAIM 1 Mu1.0002 Se2.018 In2.007 In1.017 0.14671533 -0.00001987 -0.00000056 0.00000000 VJAIM 1 Mu1.0003 Se2.018 In2.007 In1.017 0.18566599 0.00030848 -0.00030039 -0.00000009 VJAIM 1 Mu1.0001 Se2.019 In2.007 In1.017 0.11693154 0.00027551 -0.00019927 -0.00000005 VJAIM 1 Mu1.0002 Se2.019 In2.007 In1.017 0.14750374 -0.00019983 0.00018339 -0.00000004 VJAIM 1 Mu1.0003 Se2.019 In2.007 In1.017 0.18645440 0.00012211 -0.00012597 -0.00000002 VJAIM 1 Mu1.0001 Se2.020 In2.007 In1.017 0.16609051 -0.00091112 0.00083788 -0.00000076 VJAIM 1 Mu1.0002 Se2.020 In2.007 In1.017 0.19666270 -0.00012443 0.00011999 -0.00000001 VJAIM 1 Mu1.0003 Se2.020 In2.007 In1.017 0.23561337 0.00062133 -0.00071400 -0.00000044 VJAIM 1 Mu1.0001 Se2.021 In2.007 In1.017 0.17239496 -0.00080904 0.00076637 -0.00000062 VJAIM 1 Mu1.0002 Se2.021 In2.007 In1.017 0.20296716 0.00074846 -0.00084331 -0.00000063 VJAIM 1 Mu1.0003 Se2.021 In2.007 In1.017 0.24191782 -0.00064272 0.00073283 -0.00000047 VJAIM 1 Mu1.0001 Se2.022 In2.007 In1.017 0.20983471 -0.00042669 0.00046305 -0.00000020 VJAIM 1 Mu1.0002 Se2.022 In2.007 In1.017 0.24040691 0.00095878 -0.00114411 -0.00000110 VJAIM 1 Mu1.0003 Se2.022 In2.007 In1.017 0.27935758 -0.00121910 0.00147674 -0.00000180 VJAIM 1 Mu1.0001 Se2.023 In2.007 In1.017 0.21330351 0.00072362 -0.00078180 -0.00000057 VJAIM 1 Mu1.0002 Se2.023 In2.007 In1.017 0.24387571 0.00026333 -0.00031271 -0.00000008 VJAIM 1 Mu1.0003 Se2.023 In2.007 In1.017 0.28282637 -0.00061289 0.00078673 -0.00000048 VJAIM 1 Mu1.0001 Se2.024 In2.007 In1.017 0.24360061 -0.00068273 0.00080242 -0.00000055 VJAIM 1 Mu1.0002 Se2.024 In2.007 In1.017 0.27417281 0.00034528 -0.00044900 -0.00000016 VJAIM 1 Mu1.0001 Se2.025 In2.007 In1.017 0.25854976 0.00085381 -0.00105007 -0.00000090 VJAIM 1 Mu1.0002 Se2.025 In2.007 In1.017 0.28912196 -0.00058398 0.00083819 -0.00000049 VJAIM 1 Mu1.0001 Se2.026 In2.007 In1.017 0.26761191 -0.00007680 0.00009550 -0.00000001 VJAIM 1 Mu1.0002 Se2.026 In2.007 In1.017 0.29818411 0.00002099 -0.00000086 0.00000000 VJAIM 1 Mu1.0001 Se2.027 In2.007 In1.017 0.28945109 -0.00098882 0.00131453 -0.00000130 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.009 0.21374748 0.00033268 -0.00037096 -0.00000012 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.009 0.24431968 -0.00004714 0.00005973 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.009 0.28327034 0.00065232 -0.00077001 -0.00000050 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.009 0.26995938 -0.00051598 0.00065131 -0.00000034 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.009 0.29765965 0.00080562 -0.00101794 -0.00000082 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.010 0.17840098 0.00015383 -0.00016495 -0.00000003 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.010 0.20897317 0.00002377 -0.00001981 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.010 0.24792384 0.00019656 -0.00021887 -0.00000004 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.010 0.23461288 -0.00007860 0.00009031 -0.00000001 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.010 0.26518508 -0.00000328 0.00000286 0.00000000 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.010 0.26231315 0.00043824 -0.00054083 -0.00000024 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.010 0.29288535 -0.00005720 0.00007066 0.00000000 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.010 0.29326378 0.00024966 -0.00032099 -0.00000008 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.011 0.15011873 0.00048444 -0.00042256 -0.00000020 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.011 0.18069092 0.00035746 -0.00034917 -0.00000012 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.011 0.21964159 -0.00049022 0.00052416 -0.00000026 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.011 0.20633063 -0.00056145 0.00061637 -0.00000035 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.011 0.23690283 -0.00060915 0.00070023 -0.00000043 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.011 0.27585349 0.00084874 -0.00101439 -0.00000086 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.011 0.23403090 0.00046056 -0.00052917 -0.00000024 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.011 0.26460310 -0.00052477 0.00063361 -0.00000033 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.011 0.26498153 0.00057172 -0.00067401 -0.00000039 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.011 0.29555373 0.00011736 -0.00013821 -0.00000002 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.011 0.28109571 0.00107565 -0.00132090 -0.00000142 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.011 0.28188412 -0.00033609 0.00041690 -0.00000014 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.11828369 0.00034820 -0.00026793 -0.00000009 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.012 0.14885589 0.00021768 -0.00019831 -0.00000004 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.012 0.18780656 -0.00030506 0.00029123 -0.00000009 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.012 0.17449560 -0.00000728 0.00002813 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.012 0.20506779 -0.00031563 0.00035776 -0.00000011 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.012 0.24401846 0.00030958 -0.00034680 -0.00000011 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.012 0.20219587 0.00029580 -0.00030481 -0.00000009 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.012 0.23276806 -0.00015600 0.00017880 -0.00000003 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.012 0.27171873 0.00006722 -0.00007350 0.00000000 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.012 0.23314650 0.00021665 -0.00026681 -0.00000006 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.012 0.26371869 0.00012220 -0.00015429 -0.00000002 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.012 0.24926068 0.00015176 -0.00015850 -0.00000002 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.012 0.27983287 -0.00017040 0.00021090 -0.00000004 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.012 0.25004909 0.00014742 -0.00016654 -0.00000002 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.012 0.28062128 0.00007669 -0.00009720 -0.00000001 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.012 0.29920805 -0.00026022 0.00036609 -0.00000010 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.05877118 0.00096397 -0.00036156 -0.00000035 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.013 0.08934337 0.00007402 -0.00004300 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.013 0.12829404 -0.00113923 0.00084915 -0.00000097 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.11498308 0.00057771 -0.00042956 -0.00000025 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.013 0.14555528 -0.00022745 0.00020010 -0.00000005 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.013 0.18450594 0.00154894 -0.00153273 -0.00000237 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.013 0.14268335 -0.00004402 0.00001791 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.013 0.17325555 -0.00014382 0.00015314 -0.00000002 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.013 0.21220621 0.00117741 -0.00129211 -0.00000152 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.013 0.17363398 0.00097353 -0.00095922 -0.00000093 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.013 0.20420618 -0.00000114 -0.00000749 0.00000000 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.013 0.24315684 -0.00058833 0.00068598 -0.00000040 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.013 0.18974816 -0.00052021 0.00052847 -0.00000027 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.013 0.22032036 -0.00026829 0.00034174 -0.00000009 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.013 0.25927102 0.00123865 -0.00146979 -0.00000182 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.013 0.19053657 0.00018746 -0.00019817 -0.00000004 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.013 0.22110877 -0.00048796 0.00062118 -0.00000030 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.013 0.26005943 -0.00021628 0.00026452 -0.00000006 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.013 0.23969553 -0.00071880 0.00082302 -0.00000059 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.013 0.27026773 -0.00024014 0.00033809 -0.00000008 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.013 0.24599999 -0.00033897 0.00040860 -0.00000014 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.013 0.27657219 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Mu1.0001 Se2.017 In2.008 In1.014 0.14363085 0.00065226 -0.00054842 -0.00000036 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.014 0.17420305 0.00021985 -0.00019884 -0.00000004 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.014 0.21315371 0.00049887 -0.00052324 -0.00000026 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.014 0.15974503 -0.00011797 0.00011565 -0.00000001 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.014 0.19031723 -0.00062847 0.00063383 -0.00000040 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.014 0.22926789 -0.00084038 0.00093729 -0.00000079 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.014 0.16053344 0.00029451 -0.00029239 -0.00000009 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.014 0.19110564 0.00072474 -0.00077067 -0.00000056 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.014 0.23005630 0.00194126 -0.00217092 -0.00000421 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.014 0.20969241 -0.00098054 0.00105557 -0.00000104 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.014 0.24026460 -0.00173572 0.00201398 -0.00000350 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.014 0.27921527 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Mu1.0001 Se2.015 In2.008 In1.015 0.07418606 0.00031832 -0.00015411 -0.00000005 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.015 0.10475826 -0.00036828 0.00024290 -0.00000009 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.015 0.14370892 -0.00037824 0.00030778 -0.00000012 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.015 0.10188633 -0.00020482 0.00012716 -0.00000003 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.015 0.13245853 -0.00030469 0.00024961 -0.00000008 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.015 0.17140919 -0.00025411 0.00023534 -0.00000006 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.015 0.13283696 0.00046564 -0.00038030 -0.00000018 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.015 0.16340916 0.00006658 -0.00006494 0.00000000 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.015 0.20235982 0.00003240 -0.00002445 0.00000000 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.015 0.14895114 -0.00033217 0.00029211 -0.00000010 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.015 0.17952334 -0.00035523 0.00036163 -0.00000013 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.015 0.21847400 0.00007881 -0.00009790 -0.00000001 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.015 0.14973955 0.00031133 -0.00027948 -0.00000009 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.015 0.18031175 -0.00015190 0.00017049 -0.00000003 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.015 0.21926241 0.00088829 -0.00096560 -0.00000086 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.015 0.19889852 -0.00037135 0.00040351 -0.00000015 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.015 0.22947071 -0.00060685 0.00071585 -0.00000043 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.015 0.26842138 -0.00052543 0.00059909 -0.00000031 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.015 0.20520297 -0.00043870 0.00048289 -0.00000021 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.015 0.23577517 -0.00010253 0.00012774 -0.00000001 VJAIM 1 Mu1.0003 Se2.021 In2.008 In1.015 0.27472583 0.00031828 -0.00038935 -0.00000012 VJAIM 1 Mu1.0001 Se2.022 In2.008 In1.015 0.24264272 -0.00040344 0.00049871 -0.00000020 VJAIM 1 Mu1.0002 Se2.022 In2.008 In1.015 0.27321492 0.00051769 -0.00067565 -0.00000035 VJAIM 1 Mu1.0001 Se2.023 In2.008 In1.015 0.24611152 0.00074739 -0.00088653 -0.00000066 VJAIM 1 Mu1.0002 Se2.023 In2.008 In1.015 0.27668372 -0.00007308 0.00007811 -0.00000001 VJAIM 1 Mu1.0001 Se2.024 In2.008 In1.015 0.27640862 -0.00015912 0.00020731 -0.00000003 VJAIM 1 Mu1.0001 Se2.025 In2.008 In1.015 0.29135777 0.00052321 -0.00066905 -0.00000035 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.016 -0.03426580 0.00026201 0.00005756 0.00000002 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.016 -0.00369360 -0.00016311 -0.00000392 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.016 0.03525706 -0.00087341 0.00019426 -0.00000017 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.016 0.02194610 0.00052442 -0.00007829 -0.00000004 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.016 0.05251830 0.00022673 -0.00007632 -0.00000002 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.016 0.09146897 0.00130617 -0.00073559 -0.00000096 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.016 0.04964637 0.00012378 -0.00004394 -0.00000001 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.016 0.08021857 0.00016509 -0.00008233 -0.00000001 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.016 0.11916924 0.00102428 -0.00073827 -0.00000076 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.016 0.08059700 0.00033093 -0.00017450 -0.00000006 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.016 0.11116920 -0.00009093 0.00005626 -0.00000001 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.016 0.15011987 -0.00043730 0.00037226 -0.00000016 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.016 0.09671118 0.00010082 -0.00006010 -0.00000001 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.016 0.12728338 -0.00001628 0.00003387 0.00000000 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.016 0.16623405 0.00081723 -0.00075068 -0.00000061 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.016 0.09749960 -0.00016607 0.00010155 -0.00000002 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.016 0.12807179 -0.00045057 0.00038231 -0.00000017 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.016 0.16702246 -0.00070210 0.00064908 -0.00000046 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.016 0.14665856 0.00000868 -0.00000915 0.00000000 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.016 0.17723076 0.00039072 -0.00035770 -0.00000014 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.016 0.21618142 0.00218832 -0.00239390 -0.00000524 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.016 0.15296302 0.00026052 -0.00022971 -0.00000006 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.016 0.18353521 -0.00009686 0.00012049 -0.00000001 VJAIM 1 Mu1.0003 Se2.021 In2.008 In1.016 0.22248588 0.00027276 -0.00030065 -0.00000008 VJAIM 1 Mu1.0001 Se2.022 In2.008 In1.016 0.19040277 -0.00041106 0.00043703 -0.00000018 VJAIM 1 Mu1.0002 Se2.022 In2.008 In1.016 0.22097496 0.00056935 -0.00071477 -0.00000041 VJAIM 1 Mu1.0003 Se2.022 In2.008 In1.016 0.25992563 0.00005133 -0.00006097 0.00000000 VJAIM 1 Mu1.0001 Se2.023 In2.008 In1.016 0.19387156 0.00091778 -0.00097662 -0.00000090 VJAIM 1 Mu1.0002 Se2.023 In2.008 In1.016 0.22444376 0.00035827 -0.00043150 -0.00000015 VJAIM 1 Mu1.0003 Se2.023 In2.008 In1.016 0.26339443 0.00079299 -0.00093546 -0.00000074 VJAIM 1 Mu1.0001 Se2.024 In2.008 In1.016 0.22416866 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Mu1.0002 Se2.015 In2.008 In1.017 0.01500359 -0.00029444 0.00002948 -0.00000001 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.017 0.05395425 0.00013479 -0.00004617 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.017 0.01213166 -0.00011160 0.00000897 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.017 0.04270386 -0.00012020 0.00003463 0.00000000 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.017 0.08165453 0.00010603 -0.00005609 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.017 0.04308229 0.00014409 -0.00004365 -0.00000001 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.017 0.07365449 0.00011756 -0.00005634 -0.00000001 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.017 0.11260516 -0.00011417 0.00007869 -0.00000001 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.017 0.05919647 -0.00012534 0.00005151 -0.00000001 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.017 0.08976867 -0.00018300 0.00010799 -0.00000002 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.017 0.12871934 0.00022428 -0.00017192 -0.00000004 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.017 0.05998488 0.00015614 -0.00006175 -0.00000001 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.017 0.09055708 -0.00017232 0.00010863 -0.00000002 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.017 0.12950775 0.00027388 -0.00020715 -0.00000006 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.017 0.10914385 -0.00015654 0.00011344 -0.00000002 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.017 0.13971604 -0.00033971 0.00028635 -0.00000010 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.017 0.17866671 0.00025794 -0.00026040 -0.00000007 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.017 0.11544830 0.00034580 -0.00024373 -0.00000008 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.017 0.14602050 -0.00025520 0.00022584 -0.00000006 VJAIM 1 Mu1.0003 Se2.021 In2.008 In1.017 0.18497117 0.00024225 -0.00023738 -0.00000006 VJAIM 1 Mu1.0001 Se2.022 In2.008 In1.017 0.15288806 0.00028168 -0.00024610 -0.00000007 VJAIM 1 Mu1.0002 Se2.022 In2.008 In1.017 0.18346025 0.00027088 -0.00029888 -0.00000008 VJAIM 1 Mu1.0003 Se2.022 In2.008 In1.017 0.22241092 -0.00051992 0.00057625 -0.00000030 VJAIM 1 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Mu2.0001 Se1.024 In2.004 In1.015 0.17453230 -0.00007085 0.00006623 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.004 In1.015 0.24193447 0.00039518 -0.00044709 -0.00000018 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.015 0.21104638 0.00013474 -0.00013358 -0.00000002 VJAIM 2 Mu2.0002 Se1.025 In2.004 In1.015 0.27844855 -0.00014347 0.00017366 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.015 0.21605857 -0.00027015 0.00030304 -0.00000008 VJAIM 2 Mu2.0002 Se1.026 In2.004 In1.015 0.28346074 0.00109592 -0.00135862 -0.00000149 VJAIM 2 Mu2.0001 Se1.027 In2.004 In1.015 0.25741335 0.00005351 -0.00007400 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.004 In1.015 0.27152745 -0.00006560 0.00008042 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.004 In1.015 0.27675793 0.00000130 -0.00001019 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.004 In1.015 0.29585599 -0.00032193 0.00042764 -0.00000014 VJAIM 2 Mu2.0001 Se1.031 In2.004 In1.015 0.29875467 0.00018952 -0.00022912 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.016 0.12229234 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Mu2.0001 Se1.027 In2.005 In1.014 0.23884068 0.00000034 0.00002867 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25295478 -0.00006507 0.00008028 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.014 0.25818526 0.00023751 -0.00030434 -0.00000007 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.014 0.27728333 0.00019271 -0.00031290 -0.00000006 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.014 0.28018200 -0.00006247 0.00007220 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.015 0.14516574 0.00004847 -0.00004956 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.005 In1.015 0.21256791 -0.00009177 0.00010869 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.015 0.18167982 -0.00022918 0.00023328 -0.00000005 VJAIM 2 Mu2.0002 Se1.025 In2.005 In1.015 0.24908199 -0.00016237 0.00020500 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.015 0.18669201 0.00022372 -0.00024431 -0.00000005 VJAIM 2 Mu2.0002 Se1.026 In2.005 In1.015 0.25409418 -0.00064487 0.00071950 -0.00000046 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.015 0.22804679 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Mu2.0001 Se1.030 In2.006 In1.012 0.27174535 0.00006566 -0.00007583 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.012 0.27464403 0.00011930 -0.00014874 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.013 0.09090914 0.00045626 -0.00026053 -0.00000012 VJAIM 2 Mu2.0002 Se1.024 In2.006 In1.013 0.15831131 -0.00010252 0.00007781 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.013 0.12742322 0.00063881 -0.00048132 -0.00000031 VJAIM 2 Mu2.0002 Se1.025 In2.006 In1.013 0.19482539 0.00022636 -0.00023419 -0.00000005 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.013 0.13243541 0.00115014 -0.00089932 -0.00000103 VJAIM 2 Mu2.0002 Se1.026 In2.006 In1.013 0.19983758 -0.00166201 0.00166472 -0.00000277 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.013 0.17379019 -0.00065093 0.00063683 -0.00000041 VJAIM 2 Mu2.0002 Se1.027 In2.006 In1.013 0.24119236 0.00000081 0.00001386 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.013 0.18790429 0.00000768 -0.00000735 0.00000000 VJAIM 2 Mu2.0002 Se1.028 In2.006 In1.013 0.25530646 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Mu2.0001 Se1.024 In2.006 In1.014 0.06090601 -0.00034134 0.00013457 -0.00000005 VJAIM 2 Mu2.0002 Se1.024 In2.006 In1.014 0.12830818 -0.00002367 0.00001947 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.014 0.09742009 -0.00174208 0.00105528 -0.00000184 VJAIM 2 Mu2.0002 Se1.025 In2.006 In1.014 0.16482226 0.00157058 -0.00142676 -0.00000224 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.014 0.10243228 -0.00013276 0.00008878 -0.00000001 VJAIM 2 Mu2.0002 Se1.026 In2.006 In1.014 0.16983445 -0.00005439 0.00003403 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.014 0.14378706 0.00053813 -0.00046132 -0.00000025 VJAIM 2 Mu2.0002 Se1.027 In2.006 In1.014 0.21118923 -0.00002472 0.00003243 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.014 0.15790116 -0.00057287 0.00052005 -0.00000030 VJAIM 2 Mu2.0002 Se1.028 In2.006 In1.014 0.22530333 -0.00070491 0.00083599 -0.00000059 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.014 0.16313164 0.00088139 -0.00082705 -0.00000073 VJAIM 2 Mu2.0002 Se1.029 In2.006 In1.014 0.23053381 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Mu2.0002 Se1.035 In2.006 In1.014 0.29556418 0.00051214 -0.00073542 -0.00000038 VJAIM 2 Mu2.0001 Se1.036 In2.006 In1.014 0.25475473 0.00013450 -0.00017321 -0.00000002 VJAIM 2 Mu2.0001 Se1.037 In2.006 In1.014 0.27994883 -0.00056309 0.00071706 -0.00000040 VJAIM 2 Mu2.0001 Se1.038 In2.006 In1.014 0.28766778 0.00112575 -0.00139708 -0.00000157 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.015 0.05011212 -0.00035071 0.00011758 -0.00000004 VJAIM 2 Mu2.0002 Se1.024 In2.006 In1.015 0.11751429 -0.00004774 0.00001898 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.015 0.08662620 -0.00056530 0.00030886 -0.00000017 VJAIM 2 Mu2.0002 Se1.025 In2.006 In1.015 0.15402837 -0.00036759 0.00031809 -0.00000012 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.015 0.09163839 -0.00041088 0.00023965 -0.00000010 VJAIM 2 Mu2.0002 Se1.026 In2.006 In1.015 0.15904056 -0.00057875 0.00048928 -0.00000028 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.015 0.13299317 0.00054363 -0.00043252 -0.00000024 VJAIM 2 Mu2.0002 Se1.027 In2.006 In1.015 0.20039534 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Mu2.0002 Se1.033 In2.006 In1.015 0.27385701 0.00042885 -0.00051819 -0.00000022 VJAIM 2 Mu2.0001 Se1.034 In2.006 In1.015 0.21335495 0.00072217 -0.00079949 -0.00000058 VJAIM 2 Mu2.0002 Se1.034 In2.006 In1.015 0.28075712 -0.00007259 0.00012090 -0.00000001 VJAIM 2 Mu2.0001 Se1.035 In2.006 In1.015 0.21736812 -0.00046406 0.00052742 -0.00000024 VJAIM 2 Mu2.0002 Se1.035 In2.006 In1.015 0.28477029 -0.00014702 0.00018275 -0.00000003 VJAIM 2 Mu2.0001 Se1.036 In2.006 In1.015 0.24396084 -0.00000226 -0.00002682 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.006 In1.015 0.26915494 -0.00047868 0.00057430 -0.00000027 VJAIM 2 Mu2.0001 Se1.038 In2.006 In1.015 0.27687389 0.00032007 -0.00040548 -0.00000013 VJAIM 2 Mu2.0001 Se1.039 In2.006 In1.015 0.29562449 -0.00012133 0.00014888 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.016 -0.00212784 0.00050167 0.00000699 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.006 In1.016 0.06527433 -0.00036285 0.00014421 -0.00000005 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.016 0.03438625 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Se2.017 In1.017 In1.016 0.11254141 -0.00004119 0.00002545 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.06125342 -0.00007353 0.00003093 0.00000000 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.12865559 -0.00033121 0.00025209 -0.00000008 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.06204183 0.00000092 -0.00000107 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.12944400 0.00000907 -0.00000274 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.11120080 -0.00016542 0.00011541 -0.00000002 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.17860297 -0.00040364 0.00039844 -0.00000016 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.11750526 0.00008414 -0.00006087 -0.00000001 VJAIM 2 Mu2.0002 Se2.021 In1.017 In1.016 0.18490742 -0.00013367 0.00013509 -0.00000002 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.15494501 0.00008204 -0.00008257 -0.00000001 VJAIM 2 Mu2.0002 Se2.022 In1.017 In1.016 0.22234718 0.00084063 -0.00094077 -0.00000079 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.15841380 0.00033971 -0.00031845 -0.00000011 VJAIM 2 Mu2.0002 Se2.023 In1.017 In1.016 0.22581597 0.00008644 -0.00009998 -0.00000001 VJAIM 2 Mu2.0001 Se2.024 In1.017 In1.016 0.18871090 -0.00010700 0.00011451 -0.00000001 VJAIM 2 Mu2.0002 Se2.024 In1.017 In1.016 0.25611307 0.00000783 -0.00000079 0.00000000 VJAIM 2 Mu2.0001 Se2.025 In1.017 In1.016 0.20366005 0.00002608 -0.00002605 0.00000000 VJAIM 2 Mu2.0002 Se2.025 In1.017 In1.016 0.27106222 -0.00014661 0.00018316 -0.00000003 VJAIM 2 Mu2.0001 Se2.026 In1.017 In1.016 0.21272220 -0.00003780 0.00004925 0.00000000 VJAIM 2 Mu2.0002 Se2.026 In1.017 In1.016 0.28012437 0.00001347 -0.00002299 0.00000000 VJAIM 2 Mu2.0001 Se2.027 In1.017 In1.016 0.23456138 -0.00006103 0.00007609 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.004 0.22907745 0.00054059 -0.00064025 -0.00000035 VJAIM 2 Mu2.0002 Se2.014 In2.006 In2.004 0.29647962 -0.00234821 0.00297344 -0.00000698 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.004 0.28528935 0.00001009 -0.00001480 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.19971089 0.00051435 -0.00055139 -0.00000028 VJAIM 2 Mu2.0002 Se2.014 In2.006 In2.005 0.26711306 -0.00104186 0.00125892 -0.00000131 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.25592280 0.00014692 -0.00016789 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.006 In2.005 0.28362307 -0.00000289 0.00007871 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.004 0.21520953 0.00021444 -0.00019976 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.004 0.28261170 -0.00252805 0.00311842 -0.00000788 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.004 0.27142143 0.00024757 -0.00028773 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.004 0.29912170 -0.00030647 0.00039086 -0.00000012 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.18584297 -0.00073077 0.00073628 -0.00000054 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.005 0.25324514 -0.00131373 0.00152622 -0.00000201 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.24205487 -0.00016454 0.00020575 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.005 0.26975515 0.00018899 -0.00026720 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.09078935 -0.00120215 0.00068756 -0.00000083 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.15819152 -0.00084062 0.00077445 -0.00000065 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.14700125 0.00008068 -0.00010114 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.21440342 0.00074560 -0.00085696 -0.00000064 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.17470152 0.00005707 -0.00005031 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In2.007 In2.006 0.24210369 0.00108398 -0.00134875 -0.00000146 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.20565215 -0.00112927 0.00128319 -0.00000145 VJAIM 2 Mu2.0002 Se2.017 In2.007 In2.006 0.27305432 -0.00092009 0.00119193 -0.00000110 VJAIM 2 Mu2.0001 Se2.018 In2.007 In2.006 0.22176633 0.00069754 -0.00078620 -0.00000055 VJAIM 2 Mu2.0002 Se2.018 In2.007 In2.006 0.28916850 0.00049888 -0.00059243 -0.00000030 VJAIM 2 Mu2.0001 Se2.019 In2.007 In2.006 0.22255475 -0.00022665 0.00025684 -0.00000006 VJAIM 2 Mu2.0002 Se2.019 In2.007 In2.006 0.28995692 0.00066047 -0.00082987 -0.00000055 VJAIM 2 Mu2.0001 Se2.020 In2.007 In2.006 0.27171371 0.00130514 -0.00166306 -0.00000217 VJAIM 2 Mu2.0001 Se2.021 In2.007 In2.006 0.27801817 0.00123740 -0.00155852 -0.00000193 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.15826287 -0.00040769 0.00037157 -0.00000015 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.004 0.22566504 0.00058670 -0.00064390 -0.00000038 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.004 0.21447477 0.00061698 -0.00069646 -0.00000043 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.004 0.28187694 -0.00078261 0.00095719 -0.00000075 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.004 0.24217505 -0.00031422 0.00036301 -0.00000011 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.004 0.27312568 -0.00043747 0.00052953 -0.00000023 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.004 0.28923986 -0.00083215 0.00103537 -0.00000086 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.004 0.29002827 0.00052501 -0.00065134 -0.00000034 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.12889632 0.00027610 -0.00023059 -0.00000006 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.19629848 -0.00023681 0.00023693 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.18510822 -0.00006684 0.00008944 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.005 0.25251039 0.00023783 -0.00027288 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.21280849 0.00024461 -0.00026167 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.005 0.28021066 -0.00003504 0.00004264 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.005 0.24375912 0.00015498 -0.00019899 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.005 0.25987330 -0.00002035 0.00003356 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.005 0.26066171 -0.00020414 0.00022746 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.03384269 -0.00071546 0.00015882 -0.00000011 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.10124486 -0.00064109 0.00038396 -0.00000025 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.09005460 0.00007728 -0.00003395 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.15745677 0.00102180 -0.00089926 -0.00000092 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.11775487 0.00023947 -0.00017075 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.006 0.18515704 0.00082105 -0.00081497 -0.00000067 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.14870550 -0.00063365 0.00055156 -0.00000035 VJAIM 2 Mu2.0002 Se2.017 In2.008 In2.006 0.21610767 -0.00028530 0.00030080 -0.00000009 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.16481968 0.00025451 -0.00025181 -0.00000006 VJAIM 2 Mu2.0002 Se2.018 In2.008 In2.006 0.23222185 0.00101060 -0.00112181 -0.00000113 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.16560809 0.00001639 -0.00002679 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.008 In2.006 0.23301026 0.00050708 -0.00057226 -0.00000029 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.21476705 0.00088999 -0.00097226 -0.00000087 VJAIM 2 Mu2.0002 Se2.020 In2.008 In2.006 0.28216922 0.00162951 -0.00197490 -0.00000322 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.006 0.22107151 0.00026408 -0.00030866 -0.00000008 VJAIM 2 Mu2.0002 Se2.021 In2.008 In2.006 0.28847368 0.00059697 -0.00072065 -0.00000043 VJAIM 2 Mu2.0001 Se2.022 In2.008 In2.006 0.25851126 -0.00026855 0.00035439 -0.00000010 VJAIM 2 Mu2.0001 Se2.023 In2.008 In2.006 0.26198006 -0.00089817 0.00112678 -0.00000101 VJAIM 2 Mu2.0001 Se2.024 In2.008 In2.006 0.29227715 0.00026060 -0.00034572 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.01997477 -0.00068055 0.00009038 -0.00000006 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.08737694 -0.00096408 0.00051102 -0.00000049 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.07618667 -0.00018954 0.00009650 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.14358884 0.00148584 -0.00122579 -0.00000182 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.10388695 0.00035434 -0.00022731 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.17128911 0.00113281 -0.00107548 -0.00000122 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.13483758 -0.00067550 0.00055438 -0.00000037 VJAIM 2 Mu2.0002 Se2.017 In2.008 In2.007 0.20223974 -0.00044646 0.00046237 -0.00000021 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.15095176 0.00054327 -0.00048947 -0.00000027 VJAIM 2 Mu2.0002 Se2.018 In2.008 In2.007 0.21835393 0.00138802 -0.00149824 -0.00000208 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.15174017 0.00004335 -0.00004450 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.008 In2.007 0.21914234 0.00074127 -0.00081704 -0.00000061 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.20089913 0.00077736 -0.00083356 -0.00000065 VJAIM 2 Mu2.0002 Se2.020 In2.008 In2.007 0.26830130 0.00232451 -0.00278064 -0.00000646 VJAIM 2 Mu2.0001 Se2.021 In2.008 In2.007 0.20720359 0.00057299 -0.00064068 -0.00000037 VJAIM 2 Mu2.0002 Se2.021 In2.008 In2.007 0.27460576 0.00083577 -0.00100787 -0.00000084 VJAIM 2 Mu2.0001 Se2.022 In2.008 In2.007 0.24464334 0.00020959 -0.00022787 -0.00000005 VJAIM 2 Mu2.0001 Se2.023 In2.008 In2.007 0.24811213 -0.00101671 0.00122843 -0.00000125 VJAIM 2 Mu2.0001 Se2.024 In2.008 In2.007 0.27840923 0.00028937 -0.00037309 -0.00000011 VJAIM 2 Mu2.0001 Se2.025 In2.008 In2.007 0.29335839 -0.00028255 0.00035671 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.14190306 0.00004504 -0.00005244 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.004 0.20930523 0.00066532 -0.00074282 -0.00000049 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.19811496 -0.00018878 0.00018763 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.004 0.26551713 -0.00001307 -0.00000804 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.004 0.22581523 0.00014426 -0.00014912 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.004 0.29321740 0.00050530 -0.00069659 -0.00000035 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.004 0.25676586 -0.00003985 0.00005792 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.004 0.27288004 0.00033994 -0.00043846 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.004 0.27366845 -0.00018707 0.00024128 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.11253650 0.00062362 -0.00043143 -0.00000027 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.17993867 0.00078870 -0.00077738 -0.00000061 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.16874840 0.00016046 -0.00015746 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.23615057 -0.00070006 0.00077892 -0.00000055 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.19644867 -0.00017492 0.00021172 -0.00000004 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.005 0.26385084 -0.00043853 0.00044839 -0.00000020 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.22739930 0.00015903 -0.00014210 -0.00000002 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.005 0.29480147 0.00010211 -0.00012382 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.005 0.24351348 -0.00043532 0.00052751 -0.00000023 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.005 0.24430189 0.00008067 -0.00008515 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.005 0.29346086 -0.00050939 0.00064127 -0.00000033 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.005 0.29976531 -0.00113417 0.00142776 -0.00000162 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.01748288 0.00069822 -0.00008108 -0.00000006 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.08488505 0.00062480 -0.00031600 -0.00000020 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.07369478 0.00003433 -0.00000304 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.14109695 -0.00074483 0.00062473 -0.00000047 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.10139505 -0.00008700 0.00004345 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.16879722 -0.00039273 0.00043079 -0.00000017 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.13234568 0.00079548 -0.00066453 -0.00000053 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.006 0.19974785 0.00055227 -0.00056405 -0.00000031 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.14845986 -0.00032920 0.00027000 -0.00000009 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.006 0.21586203 -0.00045967 0.00054044 -0.00000025 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.14924827 0.00009944 -0.00007510 -0.00000001 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.006 0.21665044 -0.00024433 0.00024707 -0.00000006 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.19840724 -0.00065765 0.00072704 -0.00000048 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.006 0.26580941 -0.00099897 0.00120351 -0.00000120 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.20471169 -0.00119360 0.00128513 -0.00000153 VJAIM 2 Mu2.0002 Se2.021 In2.009 In2.006 0.27211386 -0.00092562 0.00118897 -0.00000110 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.006 0.24215145 -0.00004318 0.00005684 0.00000000 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.006 0.24562024 0.00041671 -0.00048473 -0.00000020 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.006 0.27591734 -0.00038009 0.00043751 -0.00000017 VJAIM 2 Mu2.0001 Se2.025 In2.009 In2.006 0.29086649 0.00047542 -0.00058938 -0.00000028 VJAIM 2 Mu2.0001 Se2.026 In2.009 In2.006 0.29992864 -0.00013659 0.00016102 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.00361496 0.00039558 -0.00000911 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.07101713 0.00045576 -0.00018851 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.05982686 -0.00023762 0.00009683 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.12722903 -0.00069313 0.00052236 -0.00000036 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.08752713 0.00011904 -0.00006503 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.15492930 -0.00001091 0.00003719 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.11847776 0.00023277 -0.00016119 -0.00000004 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.18587993 0.00025096 -0.00021695 -0.00000005 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.13459194 -0.00032611 0.00028396 -0.00000009 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.007 0.20199411 -0.00033884 0.00040196 -0.00000014 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.13538035 0.00010251 -0.00009041 -0.00000001 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.007 0.20278252 -0.00003381 0.00001455 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.18453931 -0.00046453 0.00046377 -0.00000022 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.007 0.25194148 -0.00059856 0.00066845 -0.00000040 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.19084377 -0.00022688 0.00023715 -0.00000005 VJAIM 2 Mu2.0002 Se2.021 In2.009 In2.007 0.25824594 -0.00077494 0.00096143 -0.00000075 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.007 0.22828352 0.00001195 -0.00001935 0.00000000 VJAIM 2 Mu2.0002 Se2.022 In2.009 In2.007 0.29568569 0.00066300 -0.00082304 -0.00000055 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.007 0.23175232 -0.00011592 0.00015964 -0.00000002 VJAIM 2 Mu2.0002 Se2.023 In2.009 In2.007 0.29915449 0.00002291 -0.00001423 0.00000000 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.007 0.26204942 -0.00038087 0.00045861 -0.00000017 VJAIM 2 Mu2.0001 Se2.025 In2.009 In2.007 0.27699857 0.00030083 -0.00038027 -0.00000011 VJAIM 2 Mu2.0001 Se2.026 In2.009 In2.007 0.28606072 0.00006208 -0.00009358 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 -0.05333170 -0.00013486 -0.00004846 0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.01407047 -0.00032230 0.00002858 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.00288020 -0.00017045 0.00000326 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.07028237 0.00049291 -0.00021719 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.03058047 0.00015189 -0.00003082 0.00000000 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.09798264 0.00037580 -0.00022750 -0.00000009 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.06153110 -0.00011974 0.00005142 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.12893327 -0.00014647 0.00010930 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.07764528 0.00026405 -0.00013205 -0.00000003 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.14504745 0.00047999 -0.00039614 -0.00000019 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.07843369 0.00002551 -0.00001255 0.00000000 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.14583586 0.00025820 -0.00021739 -0.00000006 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.12759266 0.00025130 -0.00020144 -0.00000005 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.19499483 0.00078229 -0.00079400 -0.00000062 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.13389711 -0.00022087 0.00017722 -0.00000004 VJAIM 2 Mu2.0002 Se2.021 In2.009 In2.008 0.20129928 0.00025690 -0.00027111 -0.00000007 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.17133687 0.00038483 -0.00037083 -0.00000014 VJAIM 2 Mu2.0002 Se2.022 In2.009 In2.008 0.23873904 -0.00083935 0.00095926 -0.00000081 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.17480566 -0.00022211 0.00022079 -0.00000005 VJAIM 2 Mu2.0002 Se2.023 In2.009 In2.008 0.24220783 -0.00004628 0.00005884 0.00000000 VJAIM 2 Mu2.0001 Se2.024 In2.009 In2.008 0.20510276 0.00052989 -0.00058093 -0.00000031 VJAIM 2 Mu2.0002 Se2.024 In2.009 In2.008 0.27250493 0.00002649 -0.00004301 0.00000000 VJAIM 2 Mu2.0001 Se2.025 In2.009 In2.008 0.22005191 0.00003151 -0.00003972 0.00000000 VJAIM 2 Mu2.0002 Se2.025 In2.009 In2.008 0.28745408 0.00047689 -0.00058514 -0.00000028 VJAIM 2 Mu2.0001 Se2.026 In2.009 In2.008 0.22911406 -0.00019478 0.00022590 -0.00000004 VJAIM 2 Mu2.0002 Se2.026 In2.009 In2.008 0.29651623 -0.00042237 0.00052251 -0.00000022 VJAIM 2 Mu2.0001 Se2.027 In2.009 In2.008 0.25095324 0.00018832 -0.00022880 -0.00000004 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9968 1.9922 1.9912 1.9905 1.9900 1.9891 1.9890 1.9875 1.9866 1 FE1 1s 0.0422 0.4093 0.0350 0.0005 -0.0497 0.1019 -0.0196 0.0163 -0.0078 0.0285 2 FE1 1s 0.0743 0.7185 0.0567 0.0059 -0.0895 0.1900 -0.0352 0.0298 -0.0146 0.0458 3 FE1 1s 0.0462 0.4803 0.0485 -0.0217 -0.0724 0.1619 -0.0370 0.0320 -0.0065 0.0671 4 FE1 1s 0.0150 0.0271 0.1118 0.0078 -0.0017 -0.0796 0.0370 -0.0508 -0.0577 0.0654 5 FE1 1s 0.0240 -0.0321 -0.0960 -0.0448 -0.0327 0.1030 0.0219 -0.0453 0.1000 0.0670 6 FE1 1s 0.0089 -0.0119 0.0068 -0.0242 -0.0293 0.0397 0.0224 -0.0202 0.0272 0.0567 7 FE1 2px 0.0000 -0.0007 -0.0066 -0.0153 -0.0668 -0.0273 0.0157 0.0000 -0.0589 -0.0422 8 FE1 2px -0.0001 -0.0049 -0.0398 -0.0997 -0.4401 -0.1801 0.1035 -0.0001 -0.3917 -0.2800 9 FE1 2px 0.0000 -0.0027 -0.0256 -0.0553 -0.2264 -0.0925 0.0543 0.0031 -0.2367 -0.1459 10 FE1 2px -0.0004 0.0025 -0.0334 -0.0118 -0.0094 -0.0017 -0.0141 -0.0124 0.0084 -0.0042 11 FE1 2px -0.0008 0.0032 -0.0329 -0.0186 -0.1295 -0.0449 0.0371 0.0076 0.2129 -0.0011 12 FE1 2pz -0.0007 0.0007 -0.0223 0.0916 -0.0149 -0.0160 -0.0049 0.0025 -0.0047 0.0351 13 FE1 2pz -0.0044 0.0046 -0.1458 0.6048 -0.0990 -0.1060 -0.0328 0.0164 -0.0317 0.2353 14 FE1 2pz -0.0024 -0.0040 -0.0739 0.3230 -0.0621 -0.0318 -0.0191 0.0096 -0.0193 0.1534 15 FE1 2pz -0.0179 0.0384 -0.1135 0.0739 0.0450 -0.1178 -0.0347 0.0429 0.0520 -0.1979 16 FE1 2pz -0.0125 0.0448 -0.0358 0.0854 0.0769 -0.1416 -0.0211 0.0236 -0.0454 -0.1792 17 FE1 3d0 0.0025 -0.0547 0.5115 0.1124 -0.2551 -0.1384 -0.0049 -0.0581 -0.1347 0.2147 18 FE1 3d0 0.0033 -0.0195 0.2137 0.0410 -0.1095 -0.0500 -0.0009 -0.0254 -0.0521 0.0992 19 FE1 3d0 0.0099 -0.0132 0.0765 0.0041 0.0201 0.0331 0.0204 -0.0280 -0.1021 0.0694 20 FE1 3d1+ -0.0002 0.0023 -0.0126 -0.0020 0.0001 0.0023 0.0070 0.0019 0.0464 -0.0211 21 FE1 3d1+ -0.0001 0.0009 -0.0073 -0.0027 -0.0160 -0.0048 0.0084 0.0018 0.0488 -0.0102 22 FE1 3d1+ -0.0003 -0.0044 -0.0125 -0.0284 -0.1453 -0.0289 0.0384 0.0158 0.2105 0.0324 23 FE1 3d2+ 0.0002 0.0025 -0.0339 -0.0068 0.0223 0.0084 -0.0035 0.0073 -0.0248 0.0006 24 FE1 3d2+ -0.0001 0.0012 -0.0147 -0.0008 0.0256 0.0086 -0.0062 0.0027 -0.0356 -0.0018 25 FE1 3d2+ 0.0007 -0.0044 0.0115 -0.0027 0.0402 0.0281 0.0019 0.0177 -0.0826 0.0215 26 FE1 4f0 0.0000 0.0003 -0.0018 0.0016 0.0005 -0.0009 0.0003 -0.0002 0.0013 0.0009 27 FE1 4f1+ 0.0000 -0.0001 0.0004 0.0000 0.0027 0.0013 -0.0008 -0.0001 0.0018 0.0015 28 FE1 4f2+ 0.0000 -0.0001 0.0021 0.0009 0.0005 -0.0003 0.0001 -0.0003 -0.0003 -0.0006 29 FE1 4f3+ 0.0000 0.0003 0.0002 -0.0012 0.0007 -0.0010 0.0004 -0.0003 0.0002 0.0008 30 FE2 1s 0.4220 -0.0471 -0.0100 0.0096 -0.0079 0.0144 -0.0389 0.0390 0.0032 -0.0276 31 FE2 1s 0.7519 -0.0840 -0.0226 0.0179 -0.0137 0.0283 -0.0742 0.0745 0.0074 -0.0564 32 FE2 1s 0.4761 -0.0547 -0.0058 0.0130 -0.0153 0.0203 -0.0643 0.0647 0.0015 -0.0365 33 FE2 1s 0.0360 0.0101 -0.0120 -0.0050 0.0020 -0.0907 0.0366 -0.0475 0.0485 -0.0038 34 FE2 1s -0.0352 0.0302 0.0649 0.0595 0.0557 -0.1043 -0.0307 0.0605 -0.1090 -0.1083 35 FE2 1s -0.0027 0.0138 -0.0132 0.0275 0.0287 -0.0424 -0.0075 0.0080 -0.0199 -0.0582 36 FE2 2px 0.0000 -0.0002 -0.0007 -0.0022 -0.0081 -0.0031 -0.0675 -0.0734 -0.0008 -0.0064 37 FE2 2px 0.0001 -0.0015 -0.0039 -0.0145 -0.0538 -0.0209 -0.4473 -0.4864 -0.0057 -0.0426 38 FE2 2px -0.0001 -0.0007 -0.0031 -0.0076 -0.0257 -0.0101 -0.2252 -0.2438 -0.0082 -0.0183 39 FE2 2px -0.0001 0.0002 -0.0182 -0.0103 -0.0332 -0.0095 -0.0309 -0.0337 0.0502 0.0026 40 FE2 2px 0.0015 0.0005 -0.0094 0.0003 0.0295 0.0103 -0.0551 -0.0539 -0.0282 -0.0244 41 FE2 2pz -0.0011 0.0012 0.0022 -0.0093 0.0044 -0.0322 -0.0661 0.0646 0.0064 -0.0003 42 FE2 2pz -0.0069 0.0079 0.0123 -0.0617 0.0299 -0.2125 -0.4381 0.4285 0.0433 -0.0028 43 FE2 2pz -0.0007 0.0037 0.0111 -0.0331 0.0141 -0.1106 -0.2148 0.2092 0.0221 0.0077 44 FE2 2pz -0.0296 0.0135 0.0264 0.0113 -0.0083 -0.0963 -0.0766 0.0792 0.0101 -0.0715 45 FE2 2pz -0.0252 0.0118 0.0225 0.0209 0.0112 -0.0461 -0.0528 0.0558 -0.0310 -0.0572 46 FE2 3d0 0.0007 -0.0078 0.0857 0.0088 -0.0394 -0.0197 0.0037 -0.0133 -0.0203 0.0435 47 FE2 3d0 0.0009 -0.0008 0.0339 0.0034 -0.0117 -0.0177 0.0029 -0.0064 -0.0085 0.0083 48 FE2 3d0 -0.0114 0.0101 -0.0104 0.0187 -0.0120 -0.0426 -0.0089 0.0055 0.0341 -0.0459 49 FE2 3d1+ -0.0001 -0.0001 -0.0005 -0.0006 -0.0021 -0.0007 0.0173 0.0188 -0.0089 0.0147 50 FE2 3d1+ 0.0001 -0.0002 0.0008 -0.0004 -0.0046 -0.0015 0.0210 0.0212 -0.0070 0.0156 51 FE2 3d1+ -0.0006 -0.0029 0.0099 -0.0072 -0.0536 -0.0108 0.0567 0.0537 0.0585 0.0346 52 FE2 3d2+ -0.0001 0.0001 -0.0012 -0.0003 0.0002 0.0007 0.0111 0.0123 0.0016 0.0070 53 FE2 3d2+ -0.0001 -0.0001 -0.0007 -0.0008 -0.0029 0.0002 0.0134 0.0145 0.0034 0.0084 54 FE2 3d2+ 0.0017 0.0029 0.0054 0.0156 0.0680 0.0107 -0.0039 -0.0009 -0.0964 -0.0105 55 FE2 4f0 0.0001 -0.0001 0.0010 0.0000 -0.0004 0.0000 0.0005 -0.0001 -0.0003 0.0005 56 FE2 4f1+ 0.0000 0.0000 -0.0006 -0.0002 0.0000 0.0000 -0.0002 -0.0003 0.0000 0.0001 57 FE2 4f2+ 0.0000 0.0000 -0.0006 -0.0002 0.0000 0.0001 -0.0004 -0.0007 0.0001 0.0001 58 FE2 4f3+ 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0003 -0.0003 0.0003 0.0000 0.0000 59 H1 1s -0.0002 -0.0013 -0.0027 -0.0123 -0.0030 -0.0464 0.0090 -0.0139 -0.0378 0.0988 60 H1 1s 0.0016 -0.0032 0.0016 0.0001 -0.0418 -0.0148 0.0037 -0.0244 0.0584 0.0167 61 H23 1s -0.0004 0.0024 0.0148 0.0044 0.0436 -0.0804 0.0347 -0.0319 0.0385 -0.0320 62 H23 1s 0.0039 -0.0021 -0.0072 0.0179 0.0572 0.0093 0.0224 0.0004 -0.0756 -0.0086 63 O1 1s -0.0114 -0.0355 0.2150 0.1508 -0.0331 0.1804 -0.0118 0.0302 0.0856 -0.2706 64 O1 1s 0.0127 0.0395 -0.2834 -0.1957 0.0225 -0.2001 0.0017 -0.0379 -0.0513 0.3290 65 O1 2px -0.0061 -0.0193 0.0765 0.0419 -0.0158 -0.0053 0.0131 -0.0148 -0.0299 0.0763 66 O1 2px -0.0059 -0.0176 0.0891 0.0415 -0.0066 0.0033 0.0158 -0.0086 -0.0533 0.0556 67 O1 2px -0.0018 -0.0002 0.0459 0.0140 0.0498 -0.0040 0.0048 0.0178 -0.1116 0.0308 68 O1 2pz -0.0064 0.0174 -0.0845 -0.0279 0.0081 -0.0068 0.0404 0.0183 0.0132 -0.0214 69 O1 2pz -0.0071 0.0074 -0.0384 -0.0280 -0.0004 0.0101 0.0365 0.0306 -0.0067 0.0129 70 O1 2pz 0.0090 -0.0092 0.0424 -0.0038 0.0812 0.0550 -0.0145 -0.0492 -0.1571 0.0378 71 O1 3d0 0.0002 -0.0001 -0.0007 0.0012 0.0006 0.0034 -0.0010 0.0000 0.0016 -0.0052 72 O1 3d1+ 0.0002 -0.0011 0.0038 0.0018 0.0001 0.0007 -0.0016 -0.0012 -0.0011 -0.0006 73 O1 3d2+ 0.0003 0.0011 -0.0043 -0.0052 -0.0005 -0.0080 0.0005 -0.0015 -0.0037 0.0135 74 O23 1s -0.0207 -0.0417 -0.2606 0.0390 -0.1966 0.3593 -0.1266 0.1068 -0.1075 0.0273 75 O23 1s 0.0236 0.0394 0.3158 -0.0607 0.2491 -0.3828 0.1453 -0.1053 0.0885 0.0099 76 O23 2px 0.0051 0.0010 0.1213 -0.0103 -0.0892 -0.0391 -0.0112 -0.0198 -0.0330 0.0784 77 O23 2px 0.0049 0.0012 0.1025 -0.0020 -0.0313 -0.0264 -0.0142 -0.0133 -0.0808 0.0575 78 O23 2px 0.0031 -0.0028 0.0395 0.0337 0.1512 0.0522 0.0109 0.0428 -0.2714 0.0147 79 O23 2py 0.0096 0.0187 0.0492 -0.0246 0.0436 0.0091 -0.0125 0.0291 -0.0094 0.0175 80 O23 2py 0.0091 0.0183 0.0241 -0.0177 0.0371 -0.0092 -0.0028 0.0311 0.0181 0.0008 81 O23 2py 0.0004 -0.0024 -0.0404 -0.0084 -0.0238 0.0227 0.0018 0.0078 0.0582 -0.0082 82 O23 2pz -0.0132 0.0228 0.0204 0.0063 0.0515 -0.0128 0.0119 -0.0570 0.0138 -0.0264 83 O23 2pz -0.0151 0.0052 0.0569 -0.0168 0.0038 0.0183 -0.0164 -0.0499 0.0138 0.0321 84 O23 2pz 0.0155 -0.0330 0.1090 -0.0573 -0.1160 0.0676 0.0970 -0.0144 0.0613 0.1791 85 O23 3d2- 0.0005 0.0015 0.0080 -0.0021 0.0060 -0.0126 0.0039 -0.0036 0.0035 -0.0014 86 O23 3d1- -0.0004 0.0017 -0.0027 -0.0010 0.0034 0.0001 -0.0007 -0.0016 0.0025 -0.0016 87 O23 3d0 0.0005 -0.0004 -0.0032 0.0004 -0.0026 0.0060 -0.0009 0.0024 -0.0008 0.0028 88 O23 3d1+ -0.0002 0.0010 -0.0013 -0.0007 0.0031 0.0002 0.0004 0.0001 -0.0014 -0.0009 89 O23 3d2+ -0.0003 -0.0008 -0.0058 0.0005 -0.0042 0.0071 -0.0025 0.0019 -0.0035 0.0004 90 N12 1s 0.0023 0.0169 -0.0328 0.0242 -0.0190 -0.0631 0.0173 -0.0078 0.0651 -0.0571 91 N12 2px -0.0047 -0.0352 0.0714 -0.0564 0.0502 0.1474 -0.0403 0.0195 -0.1599 0.1325 92 N12 2px -0.0044 -0.0355 0.1047 -0.0354 0.1115 0.1552 -0.0492 0.0147 -0.2559 0.1217 93 N12 2py -0.0082 -0.0616 0.1315 -0.0954 0.0900 0.2562 -0.0713 0.0320 -0.2832 0.2300 94 N12 2py -0.0069 -0.0594 0.1382 -0.0844 0.0996 0.2413 -0.0691 0.0280 -0.3060 0.2214 95 N12 2pz -0.0066 -0.0509 0.1166 -0.0736 0.0685 0.2050 -0.0580 0.0252 -0.2334 0.1894 96 N12 2pz -0.0088 -0.0606 0.1231 -0.1032 0.0765 0.2467 -0.0688 0.0296 -0.2534 0.2275 97 N3 1s 0.0012 0.0082 -0.0044 0.0225 0.0545 -0.0125 -0.0038 -0.0027 -0.0655 -0.0320 98 N3 2px 0.0030 0.0194 -0.0048 0.0611 0.1404 -0.0342 -0.0099 -0.0078 -0.1775 -0.0823 99 N3 2px 0.0017 0.0118 0.0005 0.0487 0.1589 -0.0008 -0.0210 -0.0027 -0.2132 -0.0647 100 N3 2pz -0.0057 -0.0380 0.0191 -0.1156 -0.2878 0.0577 0.0215 0.0127 0.3580 0.1644 101 N3 2pz -0.0078 -0.0481 0.0160 -0.1498 -0.3596 0.0731 0.0289 0.0195 0.4551 0.2031 102 N45 1s 0.0133 -0.0007 -0.0116 -0.0026 0.0052 0.0077 0.0118 -0.0500 0.0068 0.0058 103 N45 2px -0.0287 0.0015 0.0290 0.0069 -0.0122 -0.0196 -0.0285 0.1192 -0.0171 -0.0152 104 N45 2px -0.0259 0.0008 0.0346 0.0068 -0.0394 -0.0263 0.0316 0.1496 0.0158 0.0078 105 N45 2py -0.0497 0.0027 0.0509 0.0123 -0.0206 -0.0338 -0.0444 0.2111 -0.0323 -0.0247 106 N45 2py -0.0400 0.0058 0.0360 0.0197 0.0053 -0.0314 -0.0331 0.1611 -0.0486 -0.0316 107 N45 2pz 0.0402 -0.0019 -0.0434 -0.0102 0.0175 0.0269 0.0336 -0.1710 0.0266 0.0179 108 N45 2pz 0.0444 0.0001 -0.0451 -0.0016 0.0267 0.0286 0.0517 -0.1938 0.0193 0.0131 109 N6 1s 0.0065 -0.0008 0.0022 0.0010 0.0021 0.0034 0.0359 0.0059 -0.0051 0.0158 110 N6 2px 0.0278 -0.0038 0.0118 0.0057 0.0124 0.0176 0.1739 0.0315 -0.0290 0.0781 111 N6 2px 0.0230 -0.0048 0.0219 0.0058 0.0163 0.0193 0.1684 0.0586 -0.0442 0.0797 112 N6 2pz 0.0194 -0.0025 0.0072 0.0041 0.0098 0.0122 0.1229 0.0249 -0.0208 0.0541 113 N6 2pz 0.0210 -0.0023 0.0070 0.0048 -0.0053 0.0082 0.1372 0.0198 0.0000 0.0579 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9862 1.9847 1.9841 1.9737 1.9725 1.9709 1.9657 1.9645 1.0021 1.0021 1 FE1 1s 0.0308 0.0020 0.0000 0.0117 -0.0700 0.0109 0.0199 -0.0055 -0.0055 0.0010 2 FE1 1s 0.0537 -0.0055 0.0001 0.0235 -0.1459 0.0231 0.0441 -0.0124 -0.0116 0.0021 3 FE1 1s 0.0810 0.0413 0.0038 0.0179 -0.0992 0.0168 0.0350 -0.0087 -0.0147 0.0024 4 FE1 1s -0.0281 -0.0769 -0.0202 -0.0069 0.0404 -0.0130 -0.1478 0.0379 0.0602 -0.0086 5 FE1 1s 0.2020 -0.1963 -0.0677 0.0170 -0.1163 0.0305 0.1308 -0.0181 -0.0050 0.0047 6 FE1 1s 0.0736 -0.0647 -0.0016 0.0016 0.0117 0.0112 -0.0338 0.0125 0.0050 -0.0022 7 FE1 2px 0.0328 0.0028 0.0004 0.0118 0.0060 0.0166 0.0081 0.0044 0.0000 -0.0012 8 FE1 2px 0.2177 0.0187 0.0021 0.0807 0.0416 0.1143 0.0559 0.0305 0.0002 -0.0090 9 FE1 2px 0.1156 0.0100 0.0054 0.0307 0.0189 0.0555 0.0265 0.0080 0.0003 -0.0010 10 FE1 2px 0.0064 0.0044 -0.0462 0.0033 -0.0050 -0.0377 -0.0359 -0.0459 0.0026 0.0315 11 FE1 2px -0.0227 -0.0047 0.0486 0.0377 0.0033 0.0001 0.0012 0.0227 -0.0027 -0.0048 12 FE1 2pz 0.0334 0.0129 0.0009 -0.0018 0.0174 -0.0069 0.0026 -0.0007 -0.0003 0.0000 13 FE1 2pz 0.2231 0.0869 0.0059 -0.0125 0.1196 -0.0475 0.0176 -0.0046 -0.0017 -0.0004 14 FE1 2pz 0.1527 0.0488 0.0048 -0.0088 0.0673 -0.0217 -0.0023 0.0005 0.0022 -0.0007 15 FE1 2pz -0.1852 0.1133 0.0026 0.0177 -0.0331 -0.0099 0.1463 -0.0352 -0.0506 0.0152 16 FE1 2pz -0.2258 0.0733 0.0047 0.0001 -0.0137 -0.0198 0.0521 -0.0198 -0.0167 0.0067 17 FE1 3d0 -0.2988 -0.0922 -0.0937 0.0839 -0.0565 -0.1833 -0.2532 0.0707 0.1605 -0.0540 18 FE1 3d0 -0.1095 -0.0484 -0.0395 0.0332 -0.0151 -0.0746 -0.1104 0.0312 0.0665 -0.0215 19 FE1 3d0 0.0345 -0.0701 -0.0009 -0.0095 0.0025 -0.0086 -0.0821 0.0109 0.0230 -0.0054 20 FE1 3d1+ 0.0199 0.0050 0.0081 0.0357 0.0225 0.0639 0.0383 -0.0174 -0.0968 -0.3047 21 FE1 3d1+ 0.0062 0.0012 0.0091 0.0238 0.0110 0.0307 0.0192 -0.0054 -0.0327 -0.1026 22 FE1 3d1+ -0.0102 0.0048 0.0713 0.0246 0.0067 0.0183 0.0288 0.0529 -0.0004 -0.0303 23 FE1 3d2+ 0.0020 0.0015 0.0045 0.0338 -0.0127 -0.0657 -0.0359 -0.0252 -0.1146 -0.6715 24 FE1 3d2+ 0.0034 0.0012 -0.0050 0.0262 -0.0060 -0.0350 -0.0223 -0.0159 -0.0349 -0.2041 25 FE1 3d2+ 0.0158 0.0043 0.0593 -0.0509 -0.0107 -0.0198 0.0021 -0.0045 -0.0015 0.0033 26 FE1 4f0 0.0020 0.0012 0.0004 -0.0006 0.0025 0.0005 -0.0008 0.0003 0.0005 -0.0001 27 FE1 4f1+ -0.0011 -0.0001 -0.0001 -0.0007 -0.0004 -0.0008 0.0003 0.0022 0.0001 0.0003 28 FE1 4f2+ -0.0002 -0.0002 -0.0002 -0.0016 0.0006 0.0031 0.0013 -0.0006 0.0000 0.0000 29 FE1 4f3+ 0.0010 0.0008 0.0002 -0.0006 0.0031 0.0003 -0.0023 0.0007 0.0005 -0.0002 30 FE2 1s -0.0241 0.0897 0.0073 -0.0035 -0.0132 0.0310 -0.0451 0.0121 -0.0019 0.0003 31 FE2 1s -0.0467 0.1754 0.0139 -0.0070 -0.0291 0.0660 -0.0951 0.0256 -0.0066 0.0013 32 FE2 1s -0.0396 0.1589 0.0150 -0.0066 -0.0132 0.0466 -0.0799 0.0216 0.0059 -0.0020 33 FE2 1s -0.0215 -0.1230 -0.0428 0.0335 0.0036 -0.1391 0.3198 -0.0822 -0.0282 0.0104 34 FE2 1s -0.2276 0.2322 0.0791 -0.0162 0.0737 -0.0077 -0.1256 0.0140 -0.0096 -0.0030 35 FE2 1s -0.0708 0.0226 0.0023 -0.0043 -0.0039 -0.0104 0.0299 -0.0110 -0.0038 0.0010 36 FE2 2px 0.0023 -0.0028 0.0519 0.0043 0.0007 0.0003 -0.0027 -0.0116 0.0002 0.0010 37 FE2 2px 0.0149 -0.0193 0.3502 0.0299 0.0047 0.0024 -0.0193 -0.0808 0.0015 0.0076 38 FE2 2px 0.0045 -0.0104 0.1865 0.0082 0.0013 0.0010 -0.0057 -0.0246 -0.0005 -0.0015 39 FE2 2px -0.0006 0.0077 -0.1099 -0.0189 -0.0013 0.0136 0.0498 0.1306 -0.0032 -0.0357 40 FE2 2px 0.0309 0.0084 -0.1930 0.0109 -0.0004 -0.0120 -0.0109 -0.0121 0.0015 0.0118 41 FE2 2pz 0.0236 -0.0485 0.0002 -0.0014 -0.0057 0.0106 -0.0110 0.0029 -0.0014 0.0003 42 FE2 2pz 0.1587 -0.3271 0.0017 -0.0098 -0.0394 0.0736 -0.0764 0.0200 -0.0102 0.0024 43 FE2 2pz 0.0878 -0.1912 -0.0021 -0.0051 -0.0116 0.0308 -0.0366 0.0099 0.0050 -0.0010 44 FE2 2pz -0.1552 0.2733 0.0188 0.0270 0.0123 -0.0876 0.1764 -0.0468 -0.0321 0.0074 45 FE2 2pz -0.1100 0.1916 0.0236 -0.0107 0.0191 -0.0127 -0.0009 -0.0064 0.0002 -0.0024 46 FE2 3d0 -0.0340 -0.0123 -0.0137 0.0071 0.0349 -0.0262 -0.0773 0.0212 -0.8788 0.1731 47 FE2 3d0 -0.0264 -0.0030 -0.0050 0.0026 0.0187 -0.0150 -0.0225 0.0062 -0.2048 0.0399 48 FE2 3d0 -0.0625 0.0399 -0.0196 0.0254 0.0056 0.0011 -0.0151 0.0074 0.0015 0.0085 49 FE2 3d1+ -0.0150 -0.0059 0.0766 -0.0382 -0.0073 -0.0038 0.0272 0.0964 0.0854 0.3967 50 FE2 3d1+ -0.0162 -0.0070 0.0798 -0.0268 -0.0041 0.0015 0.0181 0.0609 0.0170 0.0813 51 FE2 3d1+ -0.0276 -0.0042 0.1887 -0.0284 -0.0030 0.0111 0.0372 0.0644 -0.0084 -0.0486 52 FE2 3d2+ -0.0064 -0.0028 0.0509 0.0290 0.0044 0.0008 0.0155 0.0710 -0.0454 -0.2242 53 FE2 3d2+ -0.0074 -0.0022 0.0537 0.0225 0.0036 0.0014 0.0104 0.0454 -0.0113 -0.0538 54 FE2 3d2+ -0.0031 -0.0163 0.0052 0.0031 -0.0004 -0.0035 -0.0002 0.0370 -0.0007 -0.0006 55 FE2 4f0 -0.0004 -0.0007 0.0006 -0.0001 0.0007 0.0000 -0.0015 0.0005 0.0012 -0.0004 56 FE2 4f1+ 0.0001 -0.0002 -0.0011 -0.0006 -0.0003 -0.0008 -0.0002 0.0007 0.0000 -0.0001 57 FE2 4f2+ 0.0002 -0.0005 -0.0010 0.0010 0.0001 -0.0003 0.0001 0.0014 0.0001 0.0002 58 FE2 4f3+ -0.0001 0.0004 0.0001 0.0001 -0.0003 -0.0003 0.0010 -0.0003 -0.0002 0.0000 59 H1 1s -0.0508 0.0026 -0.0078 0.0547 -0.0741 0.1895 0.0093 -0.0692 -0.0041 0.0034 60 H1 1s -0.0074 -0.0214 -0.0511 0.0289 -0.0217 0.0841 -0.0080 -0.0251 -0.0015 -0.0021 61 H23 1s 0.0937 0.0392 0.0072 -0.0033 -0.2881 -0.0678 -0.0896 0.0894 -0.0154 0.0001 62 H23 1s 0.0205 -0.0395 0.0543 -0.0185 -0.1075 -0.0266 -0.0519 0.0381 -0.0075 0.0020 63 O1 1s 0.0775 -0.0521 0.0128 -0.0114 0.0031 0.0416 0.0163 -0.0367 -0.0046 -0.0069 64 O1 1s -0.0523 0.0758 -0.0393 0.0331 0.0182 -0.0750 -0.0311 0.0672 0.0095 0.0222 65 O1 2px -0.0580 -0.0171 -0.0119 0.1132 -0.1555 0.4060 0.0297 -0.1529 -0.0134 0.0060 66 O1 2px -0.0504 -0.0162 0.0051 0.0964 -0.1292 0.3243 0.0160 -0.1331 -0.0102 0.0039 67 O1 2px -0.0309 0.0080 0.0547 0.0112 -0.0129 0.0449 0.0055 -0.0308 0.0067 -0.0005 68 O1 2pz 0.0256 0.0133 0.0416 -0.0516 0.0701 -0.0487 -0.4311 -0.3228 0.0426 0.0559 69 O1 2pz 0.0311 0.0302 0.0673 -0.0549 0.0662 -0.0431 -0.3599 -0.2706 0.0382 0.0525 70 O1 2pz 0.0694 -0.0539 -0.1077 -0.0193 0.0317 -0.0244 -0.1411 -0.0512 0.0190 0.0202 71 O1 3d0 0.0045 -0.0015 -0.0005 -0.0019 0.0026 -0.0082 0.0017 0.0044 -0.0001 -0.0022 72 O1 3d1+ -0.0008 -0.0027 -0.0023 0.0010 -0.0013 -0.0002 0.0000 0.0000 0.0012 0.0030 73 O1 3d2+ -0.0056 0.0017 -0.0007 0.0043 -0.0036 0.0104 -0.0009 -0.0036 0.0002 -0.0011 74 O23 1s -0.2874 -0.1555 -0.0280 0.0069 -0.0117 -0.0328 -0.0193 0.0357 -0.0138 0.0108 75 O23 1s 0.4063 0.1988 0.0671 -0.0442 0.0743 0.0709 0.0197 -0.0604 0.0217 -0.0305 76 O23 2px -0.0911 -0.0175 -0.0351 -0.6666 0.2356 0.1859 0.1651 -0.1798 -0.0095 -0.1282 77 O23 2px -0.0555 -0.0113 -0.0235 -0.5596 0.1934 0.1577 0.1334 -0.1631 -0.0104 -0.1240 78 O23 2px -0.0188 -0.0293 0.1472 -0.1692 0.0102 0.0422 0.0413 -0.0422 -0.0081 -0.0289 79 O23 2py -0.0378 -0.0014 0.0079 0.4007 0.5619 0.0513 0.1162 -0.1157 0.0495 0.0694 80 O23 2py -0.0164 0.0017 0.0263 0.3356 0.4627 0.0470 0.1011 -0.0950 0.0452 0.0647 81 O23 2py 0.0082 -0.0126 0.0022 0.0751 0.0659 0.0326 0.0131 -0.0180 -0.0006 0.0117 82 O23 2pz 0.0238 0.0175 -0.0181 -0.0678 0.2575 0.3390 -0.3680 0.5341 0.0496 -0.0798 83 O23 2pz 0.0540 0.0627 -0.0522 -0.0423 0.2322 0.2586 -0.3231 0.4521 0.0450 -0.0767 84 O23 2pz 0.1051 -0.1070 0.1575 -0.0174 0.0976 0.0561 -0.1742 0.1197 0.0234 -0.0423 85 O23 3d2- 0.0117 0.0063 0.0006 0.0005 -0.0132 -0.0047 -0.0059 0.0057 0.0005 0.0042 86 O23 3d1- 0.0036 0.0050 -0.0013 -0.0014 0.0025 0.0024 0.0008 0.0000 -0.0016 0.0017 87 O23 3d0 -0.0021 -0.0050 0.0008 0.0002 0.0110 0.0029 0.0065 -0.0066 0.0018 0.0020 88 O23 3d1+ 0.0029 0.0032 0.0013 0.0007 0.0020 0.0015 -0.0005 0.0002 -0.0002 0.0044 89 O23 3d2+ -0.0061 -0.0036 -0.0004 0.0006 0.0077 0.0004 0.0029 -0.0017 0.0012 0.0052 90 N12 1s -0.0684 -0.0258 0.0013 0.0089 -0.0076 0.0039 0.0163 0.0001 -0.0043 0.0002 91 N12 2px 0.1636 0.0617 -0.0006 -0.0208 0.0181 -0.0131 -0.0381 -0.0087 0.0082 -0.0031 92 N12 2px 0.1575 0.0553 -0.0107 -0.0289 0.0240 -0.0023 -0.0407 -0.0014 0.0114 0.0095 93 N12 2py 0.2836 0.1067 -0.0029 -0.0420 0.0330 -0.0135 -0.0588 0.0001 0.0171 0.0063 94 N12 2py 0.2574 0.0976 -0.0039 -0.0424 0.0332 -0.0305 -0.0721 -0.0087 0.0186 0.0056 95 N12 2pz 0.2220 0.0837 -0.0042 -0.0250 0.0227 -0.0172 -0.0514 0.0001 0.0154 -0.0010 96 N12 2pz 0.2840 0.1092 -0.0074 -0.0472 0.0502 -0.0064 -0.0789 -0.0066 0.0185 0.0084 97 N3 1s -0.0274 -0.0123 -0.0052 -0.0083 -0.0065 -0.0035 0.0043 -0.0066 -0.0025 0.0018 98 N3 2px -0.0767 -0.0344 -0.0138 -0.0238 -0.0173 -0.0097 0.0058 -0.0160 -0.0039 0.0070 99 N3 2px -0.0392 -0.0204 -0.0160 -0.0299 -0.0178 -0.0064 0.0083 -0.0210 -0.0057 0.0122 100 N3 2pz 0.1380 0.0635 0.0249 0.0466 0.0340 0.0168 -0.0195 0.0345 0.0127 -0.0130 101 N3 2pz 0.1771 0.0834 0.0401 0.0673 0.0535 0.0244 -0.0288 0.0587 0.0146 -0.0262 102 N45 1s 0.0371 -0.0830 -0.0730 0.0042 0.0048 0.0019 -0.0152 -0.0049 0.0031 0.0048 103 N45 2px -0.0931 0.2060 0.1805 -0.0074 -0.0104 -0.0051 0.0402 0.0158 -0.0070 -0.0160 104 N45 2px -0.1033 0.1556 0.3275 -0.0215 -0.0112 0.0008 0.0410 0.0078 -0.0094 -0.0286 105 N45 2py -0.1627 0.3547 0.3279 -0.0174 -0.0194 -0.0112 0.0664 0.0170 -0.0108 -0.0210 106 N45 2py -0.1369 0.2571 0.2516 -0.0031 -0.0148 -0.0078 0.0522 0.0294 -0.0119 -0.0201 107 N45 2pz 0.1317 -0.2844 -0.2695 0.0114 0.0135 0.0074 -0.0452 -0.0173 0.0149 0.0176 108 N45 2pz 0.1369 -0.3386 -0.2873 0.0320 0.0249 0.0235 -0.1232 -0.0077 0.0090 0.0327 109 N6 1s 0.0044 -0.0482 0.0689 -0.0057 0.0015 0.0032 -0.0017 0.0098 -0.0001 -0.0057 110 N6 2px 0.0224 -0.2389 0.3495 -0.0276 0.0066 0.0161 -0.0110 0.0471 -0.0026 -0.0293 111 N6 2px 0.0088 -0.1928 0.3945 -0.0291 0.0058 0.0162 -0.0046 0.0484 -0.0032 -0.0405 112 N6 2pz 0.0147 -0.1659 0.2515 -0.0170 0.0038 0.0095 -0.0037 0.0305 0.0010 -0.0212 113 N6 2pz 0.0119 -0.1880 0.2614 -0.0223 0.0072 0.0225 -0.0260 0.0490 -0.0040 -0.0286 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0021 1.0021 1.0020 0.0303 0.0226 0.0216 0.0199 0.0190 0.0183 0.0123 1 FE1 1s 0.0000 0.0007 0.0002 -0.0067 -0.0917 -0.0217 -0.0133 0.0400 -0.0023 -0.1470 2 FE1 1s 0.0001 0.0022 0.0003 -0.0105 -0.2196 -0.0530 -0.0349 0.1160 -0.0058 -0.4551 3 FE1 1s -0.0008 -0.0014 0.0004 -0.0240 -0.1670 -0.0367 -0.0144 0.0056 -0.0041 0.0539 4 FE1 1s 0.0025 0.0127 -0.0030 0.0616 0.7785 0.1910 0.0908 -0.1084 0.0312 1.0871 5 FE1 1s -0.0056 -0.0281 0.0268 0.1474 -1.0962 -0.2177 -0.1453 0.0209 -0.0872 0.1636 6 FE1 1s -0.0018 -0.0060 -0.0004 -0.0393 0.0098 0.0019 -0.0037 0.0087 -0.0063 0.0492 7 FE1 2px -0.0014 -0.0043 -0.0002 -0.0001 0.0018 -0.0058 -0.0050 -0.0001 -0.0176 0.0005 8 FE1 2px -0.0099 -0.0319 -0.0017 -0.0012 0.0146 -0.0466 -0.0422 -0.0011 -0.1449 0.0046 9 FE1 2px -0.0019 -0.0010 -0.0001 0.0015 0.0027 0.0156 -0.0299 -0.0024 0.0349 -0.0019 10 FE1 2px 0.0206 0.0364 0.0393 -0.0067 -0.0014 -0.0377 0.1802 0.0085 0.3048 -0.0256 11 FE1 2px -0.0081 -0.0521 -0.0130 -0.0096 0.0146 -0.0602 -0.0480 -0.0093 -0.0719 0.0040 12 FE1 2pz 0.0000 0.0006 0.0001 0.0090 0.0072 0.0014 0.0009 0.0023 0.0001 0.0059 13 FE1 2pz -0.0004 0.0045 0.0010 0.0698 0.0578 0.0112 0.0079 0.0160 0.0007 0.0532 14 FE1 2pz -0.0001 0.0015 0.0001 -0.0142 0.0257 0.0069 0.0038 -0.0268 0.0013 -0.0257 15 FE1 2pz 0.0009 -0.0279 0.0016 0.0324 -0.4111 -0.1153 -0.0345 -0.1266 -0.0286 -0.1350 16 FE1 2pz 0.0042 0.0065 -0.0029 0.0250 0.0725 0.0085 0.0147 -0.0161 0.0100 -0.1205 17 FE1 3d0 -0.0093 0.0631 0.0150 -0.2123 -0.4145 -0.0782 -0.0069 -0.2616 -0.0083 0.2795 18 FE1 3d0 -0.0038 0.0190 0.0050 0.1532 0.5181 0.1062 0.0074 0.3573 0.0151 -0.4730 19 FE1 3d0 0.0034 0.0340 -0.0012 0.0205 0.3116 0.0764 0.0341 0.2096 0.0500 -0.1265 20 FE1 3d1+ -0.1463 0.7761 0.2111 0.0059 0.0276 0.0602 -0.1160 0.0026 0.0142 -0.0165 21 FE1 3d1+ -0.0514 0.2504 0.0664 -0.0080 -0.0417 -0.0244 0.1428 -0.0068 -0.0052 0.0340 22 FE1 3d1+ -0.0193 -0.1065 -0.0438 0.0099 0.0095 -0.0065 -0.1218 -0.0131 -0.1762 0.0298 23 FE1 3d2+ -0.3440 -0.4131 0.1826 0.0012 -0.0238 0.1022 0.0379 0.0041 0.0380 -0.0019 24 FE1 3d2+ -0.1042 -0.1218 0.0618 -0.0022 0.0218 -0.0741 -0.0759 -0.0064 -0.0485 -0.0025 25 FE1 3d2+ 0.0046 0.0778 -0.0195 0.0068 -0.0206 0.0005 0.0767 -0.0091 0.0660 0.0385 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0104 -0.0112 -0.0023 -0.0021 0.0049 -0.0005 -0.0040 27 FE1 4f1+ -0.0001 -0.0008 -0.0005 0.0005 -0.0004 0.0043 -0.0039 -0.0001 -0.0054 -0.0005 28 FE1 4f2+ 0.0001 -0.0003 0.0001 0.0000 -0.0011 0.0044 0.0052 0.0004 0.0044 0.0003 29 FE1 4f3+ -0.0001 0.0000 0.0000 -0.0019 -0.0017 -0.0005 -0.0007 0.0056 0.0000 0.0009 30 FE2 1s -0.0002 -0.0001 -0.0004 -0.1220 0.0242 0.0081 0.0019 0.0019 0.0014 -0.0513 31 FE2 1s -0.0004 -0.0005 -0.0006 -0.3231 0.0619 0.0215 0.0054 0.0012 0.0039 -0.1515 32 FE2 1s -0.0002 0.0015 -0.0018 -0.1159 0.0454 0.0118 0.0013 0.0213 0.0016 -0.0093 33 FE2 1s -0.0009 -0.0251 0.0114 1.0081 -0.5527 -0.1547 -0.0478 -0.1828 -0.0469 0.4639 34 FE2 1s 0.0073 0.0326 -0.0257 -0.3345 1.0357 0.2021 0.1352 0.0484 0.0877 -0.6208 35 FE2 1s 0.0011 0.0044 -0.0016 0.0347 0.0010 0.0044 0.0043 -0.0114 0.0091 -0.0225 36 FE2 2px -0.0003 -0.0003 -0.0007 -0.0002 0.0035 -0.0190 0.0050 0.0000 0.0161 -0.0001 37 FE2 2px -0.0019 -0.0019 -0.0054 -0.0014 0.0281 -0.1521 0.0401 0.0000 0.1305 -0.0011 38 FE2 2px -0.0003 0.0021 -0.0105 -0.0004 -0.0060 0.0410 -0.0114 0.0003 -0.0369 0.0001 39 FE2 2px -0.0105 -0.0238 -0.0059 0.0114 -0.0831 0.4045 -0.1197 0.0010 -0.4322 0.0056 40 FE2 2px 0.0126 0.0020 0.0463 0.0025 0.0046 -0.0157 0.0205 0.0044 -0.0066 -0.0010 41 FE2 2pz 0.0000 -0.0002 0.0000 -0.0153 -0.0131 -0.0024 -0.0012 -0.0025 -0.0002 0.0130 42 FE2 2pz -0.0001 -0.0013 -0.0001 -0.1209 -0.1040 -0.0195 -0.0099 -0.0199 -0.0014 0.1068 43 FE2 2pz -0.0002 -0.0002 0.0001 -0.0077 0.0430 0.0100 0.0032 0.0115 0.0005 -0.0772 44 FE2 2pz 0.0014 -0.0112 -0.0044 0.4205 0.0599 -0.0251 0.0175 -0.0724 -0.0138 -0.2320 45 FE2 2pz 0.0011 0.0088 -0.0067 -0.0082 0.2301 0.0572 0.0347 -0.0142 0.0346 -0.1032 46 FE2 3d0 -0.0062 -0.0317 0.0022 -0.0128 -0.1847 -0.0355 -0.0129 -0.0459 -0.0036 0.0376 47 FE2 3d0 -0.0017 -0.0070 0.0000 0.0349 0.1372 0.0264 0.0102 0.0388 0.0030 -0.0393 48 FE2 3d0 0.0035 -0.0174 0.0133 0.0339 0.1256 -0.0224 0.0039 -0.0265 -0.0311 -0.0725 49 FE2 3d1+ -0.3097 -0.0901 0.7503 -0.0020 0.0189 -0.1015 0.0164 -0.0008 0.0287 0.0003 50 FE2 3d1+ -0.0742 -0.0174 0.1488 0.0003 -0.0157 0.0945 -0.0155 0.0016 -0.0389 -0.0005 51 FE2 3d1+ -0.0153 -0.0263 -0.0962 0.0151 -0.0493 0.1928 -0.0638 -0.0056 -0.1444 0.0180 52 FE2 3d2+ 0.7664 -0.0708 0.4318 0.0021 -0.0076 0.0123 0.0215 0.0010 0.1160 -0.0022 53 FE2 3d2+ 0.1674 -0.0166 0.0823 -0.0018 0.0078 -0.0175 -0.0189 -0.0009 -0.1210 0.0040 54 FE2 3d2+ -0.0159 0.0470 -0.0200 -0.0107 0.0076 0.0271 -0.0008 0.0078 -0.1284 -0.0161 55 FE2 4f0 0.0000 0.0002 -0.0002 0.0004 0.0090 0.0021 0.0007 0.0022 0.0002 -0.0030 56 FE2 4f1+ 0.0005 0.0000 -0.0008 -0.0002 -0.0002 0.0018 0.0013 0.0003 0.0013 -0.0005 57 FE2 4f2+ -0.0008 0.0003 -0.0006 -0.0002 0.0004 -0.0011 -0.0003 0.0000 -0.0056 0.0001 58 FE2 4f3+ 0.0000 0.0000 0.0000 0.0016 -0.0023 -0.0005 -0.0002 0.0003 0.0000 0.0007 59 H1 1s -0.0031 -0.0394 0.0081 0.0048 0.0660 -0.0317 -0.3154 0.1832 0.1300 0.1305 60 H1 1s -0.0029 -0.0665 0.0139 -0.0888 0.0486 -0.0721 -0.4172 0.2017 0.1280 0.0505 61 H23 1s 0.0025 0.0392 -0.0077 0.0048 0.0410 0.0466 0.2655 0.4654 -0.1146 0.2561 62 H23 1s 0.0025 0.0724 -0.0171 -0.1675 -0.0680 0.0712 0.3502 0.5315 -0.0999 0.0872 63 O1 1s -0.0065 -0.0613 0.0219 0.1283 0.0837 0.1256 -0.1807 0.0614 0.0846 0.3923 64 O1 1s 0.0120 0.1173 -0.0286 -0.0533 -0.0710 -0.0456 0.1840 -0.0745 -0.0755 0.0603 65 O1 2px -0.0068 -0.0692 0.0320 0.2089 0.0722 0.2511 0.6438 -0.3617 -0.1901 -0.0635 66 O1 2px -0.0066 -0.0894 0.0332 0.0372 0.0398 -0.0458 -0.1414 0.0804 0.0093 0.0303 67 O1 2px -0.0009 -0.0106 -0.0003 0.0693 0.0467 -0.0182 -0.0056 0.0272 0.0357 0.0381 68 O1 2pz 0.0448 0.0266 0.0746 0.3431 -0.2514 0.2482 -0.2918 0.1097 -0.5425 -0.1376 69 O1 2pz 0.0417 0.0439 0.0562 -0.0439 0.1623 -0.0698 0.1904 -0.0351 0.3172 0.0452 70 O1 2pz 0.0159 0.0716 0.0352 -0.1070 0.3543 0.0533 0.1828 0.0782 0.1738 -0.1391 71 O1 3d0 -0.0005 0.0049 0.0003 -0.0012 -0.0306 -0.0003 0.0162 -0.0174 -0.0333 0.0043 72 O1 3d1+ 0.0016 0.0067 -0.0002 0.0131 0.0210 0.0053 0.0126 0.0066 0.0053 -0.0372 73 O1 3d2+ -0.0009 -0.0090 -0.0009 0.0145 0.0328 0.0031 -0.0400 0.0308 0.0153 0.0288 74 O23 1s 0.0071 0.0604 -0.0216 0.2530 0.2004 -0.0638 0.1976 0.1866 -0.0673 0.7923 75 O23 1s -0.0143 -0.1176 0.0293 -0.0984 -0.0997 0.0096 -0.1686 -0.1990 0.0665 0.1008 76 O23 2px 0.0066 -0.0350 0.0389 -0.2282 -0.0248 -0.7544 0.2881 0.4662 -0.6611 0.0483 77 O23 2px -0.0025 -0.0308 0.0447 -0.0318 -0.1088 0.4611 -0.1082 -0.1066 0.4061 -0.0267 78 O23 2px -0.0151 0.0863 -0.0299 -0.0447 -0.1202 0.2298 0.0167 -0.0180 0.2613 -0.0457 79 O23 2py -0.0113 -0.0594 0.0141 -0.3521 -0.4589 0.5943 0.3772 0.7996 0.1868 0.0786 80 O23 2py -0.0083 -0.0922 0.0107 -0.0637 0.0447 -0.3230 -0.0786 -0.1672 -0.2367 -0.0707 81 O23 2py 0.0041 -0.0637 0.0074 -0.1121 -0.0344 -0.1526 -0.0240 -0.0391 -0.1018 -0.0931 82 O23 2pz -0.0495 -0.0120 -0.0719 0.6866 -0.4138 -0.4139 0.1962 0.2531 0.5196 -0.2884 83 O23 2pz -0.0477 -0.0275 -0.0524 -0.0909 0.3284 0.1879 -0.1283 -0.0973 -0.2960 0.0908 84 O23 2pz -0.0161 -0.0245 -0.0562 -0.2171 0.7298 0.1858 -0.0604 0.0856 -0.0854 -0.1934 85 O23 3d2- 0.0020 0.0080 -0.0002 0.0248 0.0468 0.0191 0.0405 0.0646 -0.0129 0.0506 86 O23 3d1- 0.0003 0.0039 0.0004 -0.0219 -0.0413 0.0082 0.0026 -0.0068 0.0027 0.0638 87 O23 3d0 0.0006 -0.0054 -0.0004 -0.0006 -0.0510 -0.0188 -0.0198 -0.0389 0.0292 0.0022 88 O23 3d1+ 0.0028 0.0047 -0.0014 -0.0141 -0.0161 -0.0271 0.0103 -0.0041 0.0031 0.0360 89 O23 3d2+ 0.0020 -0.0038 -0.0024 -0.0138 -0.0292 0.0079 -0.0102 -0.0362 0.0032 -0.0326 90 N12 1s -0.0018 -0.0111 -0.0022 0.0065 -0.0296 -0.0142 -0.0053 0.0127 -0.0148 -0.0513 91 N12 2px 0.0030 0.0385 0.0090 -0.0094 0.0539 0.0151 0.0308 -0.0308 0.0467 0.1160 92 N12 2px 0.0121 0.0733 0.0137 -0.0051 0.0915 0.0457 0.0308 -0.0018 0.0403 0.0395 93 N12 2py 0.0110 0.0575 0.0067 -0.0158 0.0947 0.0581 0.0231 -0.0530 0.0505 0.1980 94 N12 2py 0.0138 0.1082 0.0110 0.0011 0.1439 0.0436 0.1022 -0.0053 0.0771 0.0875 95 N12 2pz 0.0056 0.0486 0.0081 0.0016 0.1119 0.0371 0.0207 -0.0091 0.0341 0.1210 96 N12 2pz 0.0115 0.0866 0.0152 -0.0457 0.1116 0.0646 0.0818 -0.0838 0.0886 0.1515 97 N3 1s 0.0026 0.0117 0.0022 0.0028 -0.0148 0.0049 -0.0004 0.0069 0.0151 -0.0283 98 N3 2px 0.0080 0.0273 0.0037 0.0057 -0.0114 0.0191 -0.0023 0.0251 0.0371 -0.0742 99 N3 2px 0.0129 0.0742 0.0099 -0.0035 -0.0614 0.0025 0.0478 0.0023 0.0473 -0.0285 100 N3 2pz -0.0154 -0.0783 -0.0112 -0.0031 0.0741 -0.0224 -0.0137 -0.0269 -0.0740 0.1254 101 N3 2pz -0.0253 -0.1406 -0.0215 -0.0309 0.0981 -0.0410 -0.0804 -0.0697 -0.1356 0.1053 102 N45 1s 0.0028 -0.0016 0.0151 -0.0428 0.0382 -0.0102 0.0097 0.0012 0.0104 -0.0543 103 N45 2px -0.0047 0.0041 -0.0435 0.0991 -0.0812 0.0249 -0.0255 -0.0051 -0.0415 0.1042 104 N45 2px -0.0191 -0.0109 -0.0935 0.0656 -0.0549 0.0134 -0.0111 -0.0114 0.0498 0.0422 105 N45 2py -0.0172 0.0094 -0.0764 0.1719 -0.1408 0.0361 -0.0314 -0.0079 -0.0325 0.1806 106 N45 2py -0.0157 0.0200 -0.0716 0.0961 -0.0720 0.0062 -0.0200 -0.0117 -0.0797 0.0558 107 N45 2pz 0.0101 -0.0074 0.0636 -0.1286 0.0902 -0.0262 0.0243 0.0018 0.0328 -0.1425 108 N45 2pz 0.0198 -0.0075 0.0902 -0.1948 0.2301 -0.0627 0.0365 0.0189 0.0257 -0.1033 109 N6 1s -0.0029 0.0018 -0.0157 -0.0206 0.0132 0.0229 -0.0049 0.0000 -0.0097 -0.0265 110 N6 2px -0.0176 0.0116 -0.0892 -0.0957 0.0564 0.0989 -0.0200 0.0026 -0.0428 -0.1010 111 N6 2px -0.0250 0.0211 -0.1228 -0.0597 0.0356 0.0540 -0.0065 0.0083 -0.0264 -0.0389 112 N6 2pz -0.0101 0.0087 -0.0642 -0.0619 0.0299 0.0583 -0.0125 -0.0004 -0.0298 -0.0701 113 N6 2pz -0.0163 0.0018 -0.0843 -0.0853 0.0766 0.0888 -0.0137 0.0059 -0.0411 -0.0433 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0103 0.0090 0.0085 0.0078 0.0069 0.0060 0.0055 0.0054 0.0047 0.0041 1 FE1 1s 0.0121 -0.0045 -0.0661 -0.0023 0.0032 -0.0016 0.0890 -0.1775 -0.0047 0.0345 2 FE1 1s 0.0344 -0.0154 -0.2065 -0.0080 0.0114 -0.0067 0.3243 -0.6474 -0.0208 0.1276 3 FE1 1s 0.0145 0.0062 0.0146 0.0036 -0.0056 0.0073 -0.1606 0.3238 0.0264 -0.0532 4 FE1 1s 0.0755 0.0379 0.7573 -0.0061 -0.0550 0.0060 -0.8112 1.5863 -0.0906 -0.7305 5 FE1 1s 1.1164 -0.0442 -1.0284 0.0187 0.2953 0.0136 -0.7154 1.3627 0.1068 1.0600 6 FE1 1s 0.0919 0.0004 -0.0661 -0.0036 0.0122 0.0063 -0.0870 0.1653 0.0044 0.0251 7 FE1 2px -0.0001 -0.0490 0.0013 -0.0174 0.0154 -0.0154 0.0442 0.0241 -0.0279 -0.0044 8 FE1 2px -0.0009 -0.4347 0.0124 -0.1564 0.1434 -0.1451 0.4153 0.2272 -0.2738 -0.0465 9 FE1 2px 0.0022 0.2626 -0.0033 0.1044 -0.1020 0.1254 -0.4190 -0.2290 0.2833 0.0527 10 FE1 2px 0.0098 0.6696 -0.0514 0.3838 -0.5098 -0.1054 -0.2913 -0.1634 0.4704 -0.1771 11 FE1 2px 0.0092 0.0553 -0.0042 0.1693 0.1448 0.0070 -0.2026 -0.1132 -0.1203 -0.1662 12 FE1 2pz -0.0276 -0.0021 -0.0664 0.0014 0.0055 0.0012 -0.0123 0.0185 0.0004 0.0038 13 FE1 2pz -0.2409 -0.0186 -0.5900 0.0124 0.0510 0.0113 -0.1155 0.1734 0.0044 0.0432 14 FE1 2pz 0.1483 0.0122 0.4351 -0.0104 -0.0410 -0.0101 0.1161 -0.1779 -0.0047 -0.0232 15 FE1 2pz 0.3857 0.0524 0.8696 -0.0081 -0.1275 -0.0265 0.3588 -0.6816 -0.0785 -0.5502 16 FE1 2pz -0.3159 0.0044 0.2679 0.0243 -0.0361 -0.0089 0.1906 -0.3787 -0.0366 -0.1632 17 FE1 3d0 -0.1494 -0.0091 -0.0980 0.0294 0.0118 0.0044 0.0377 -0.0987 -0.0217 -0.0483 18 FE1 3d0 0.3055 0.0154 0.1865 -0.0541 -0.0226 -0.0045 -0.0825 0.2252 0.0591 0.1388 19 FE1 3d0 -0.2571 0.0260 -0.2898 -0.0412 -0.1206 0.0155 -0.0649 0.2128 0.1860 0.2592 20 FE1 3d1+ 0.0348 -0.0905 0.0255 0.4199 0.2927 0.1354 -0.0299 -0.0246 -0.0737 0.0692 21 FE1 3d1+ -0.0590 0.1547 -0.0427 -0.7591 -0.6665 -0.2268 0.1199 0.0763 0.2620 -0.0686 22 FE1 3d1+ 0.0248 -0.1520 0.0796 -0.1138 0.3067 0.0100 -0.0744 -0.0005 -0.1205 0.0657 23 FE1 3d2+ 0.0019 -0.1626 -0.0203 0.2102 -0.4219 0.1536 0.0975 0.0625 -0.0584 -0.0369 24 FE1 3d2+ 0.0016 0.2105 0.0376 -0.3255 0.8822 -0.3325 -0.2823 -0.1708 0.0464 0.0346 25 FE1 3d2+ -0.0014 0.2185 0.0093 -0.0724 0.0278 -0.1389 -0.0176 0.0077 -0.1465 -0.2194 26 FE1 4f0 0.0191 -0.0001 0.0493 0.0004 -0.0025 0.0001 -0.0135 0.0336 -0.0037 -0.0100 27 FE1 4f1+ -0.0017 0.0012 -0.0059 0.0159 0.0042 -0.0104 0.0133 0.0070 0.0412 0.0245 28 FE1 4f2+ 0.0006 -0.0002 0.0014 -0.0020 0.0060 -0.0078 0.0101 0.0063 -0.0295 -0.0309 29 FE1 4f3+ 0.0044 0.0001 0.0000 -0.0005 -0.0005 0.0006 -0.0038 0.0067 -0.0020 -0.0178 30 FE2 1s -0.1282 -0.0010 0.0288 0.0059 0.0040 -0.0043 -0.0402 0.0769 0.0084 0.0380 31 FE2 1s -0.4087 -0.0031 0.0932 0.0201 0.0124 -0.0160 -0.1287 0.2462 0.0289 0.1358 32 FE2 1s 0.0640 0.0001 -0.0201 -0.0067 -0.0004 0.0092 0.0047 -0.0081 -0.0078 -0.0518 33 FE2 1s 1.4117 0.0053 0.0221 -0.0320 0.0070 0.0170 0.4230 -0.8235 -0.1711 -0.5300 34 FE2 1s -1.8098 0.0242 0.7749 0.0169 -0.2468 -0.0434 0.8648 -1.6756 -0.0361 -0.5159 35 FE2 1s -0.0283 -0.0015 0.0771 -0.0045 -0.0149 -0.0011 0.0827 -0.1563 -0.0038 -0.0448 36 FE2 2px 0.0015 -0.0217 0.0000 0.0177 -0.0109 -0.0433 -0.0288 -0.0142 0.0097 -0.0105 37 FE2 2px 0.0127 -0.1881 0.0001 0.1569 -0.0975 -0.3950 -0.2686 -0.1329 0.0914 -0.0994 38 FE2 2px -0.0064 0.1192 -0.0006 -0.1021 0.0707 0.3199 0.2148 0.1059 -0.0798 0.1029 39 FE2 2px -0.0383 0.1719 0.0275 -0.4096 0.2613 0.6047 0.4348 0.2293 -0.1650 0.0073 40 FE2 2px 0.0095 0.0330 -0.0076 0.0023 -0.0176 0.0071 0.2072 0.1096 -0.0263 0.0801 41 FE2 2pz 0.0407 0.0000 -0.0186 -0.0016 0.0016 0.0018 -0.0150 0.0297 0.0026 0.0110 42 FE2 2pz 0.3459 -0.0005 -0.1607 -0.0144 0.0151 0.0168 -0.1407 0.2797 0.0250 0.1067 43 FE2 2pz -0.2055 -0.0005 0.1153 0.0101 -0.0078 -0.0145 0.0980 -0.1966 -0.0216 -0.0978 44 FE2 2pz -0.5825 0.0142 0.5225 0.0351 -0.0781 -0.0242 0.6174 -1.2371 -0.1099 -0.4131 45 FE2 2pz -0.3182 0.0041 0.2626 -0.0159 -0.0809 -0.0125 0.2716 -0.5114 -0.0057 -0.1720 46 FE2 3d0 -0.0856 0.0013 0.2013 0.0135 -0.0044 -0.0010 -0.0035 0.0137 -0.0077 -0.0225 47 FE2 3d0 0.1405 -0.0032 -0.3291 -0.0229 0.0057 0.0053 0.0459 -0.1076 0.0084 0.0129 48 FE2 3d0 0.1557 0.0197 0.0861 0.0448 -0.0090 -0.0348 0.1895 -0.3822 -0.0815 -0.1377 49 FE2 3d1+ -0.0123 -0.0772 0.0114 -0.1598 -0.0160 0.3349 -0.1714 -0.0905 -0.0866 0.0872 50 FE2 3d1+ 0.0210 0.1145 -0.0225 0.2896 0.0064 -0.7058 0.3775 0.2016 0.1140 -0.1322 51 FE2 3d1+ 0.0050 -0.0693 0.0401 -0.1372 0.2314 0.1517 0.1018 0.0742 -0.0359 -0.1473 52 FE2 3d2+ -0.0025 -0.1058 0.0129 -0.0386 0.1120 0.1466 0.0505 0.0233 0.2614 -0.2640 53 FE2 3d2+ 0.0089 0.1550 -0.0207 0.0909 -0.1813 -0.3317 -0.0543 -0.0199 -0.5183 0.5415 54 FE2 3d2+ -0.0194 0.1247 -0.0371 -0.0862 -0.1713 0.0622 0.0052 -0.0178 -0.0559 0.0553 55 FE2 4f0 0.0026 0.0001 -0.0068 -0.0010 -0.0003 -0.0009 -0.0068 0.0140 0.0022 0.0065 56 FE2 4f1+ -0.0001 0.0040 0.0002 0.0135 0.0041 0.0040 0.0030 0.0011 0.0020 0.0127 57 FE2 4f2+ 0.0001 0.0072 -0.0006 0.0019 -0.0026 0.0006 0.0025 0.0014 0.0019 0.0004 58 FE2 4f3+ -0.0010 -0.0001 0.0035 0.0003 0.0000 0.0000 -0.0005 0.0008 0.0000 -0.0028 59 H1 1s -0.0433 0.0983 -0.0582 0.0694 0.0008 0.0510 0.0402 0.0172 0.0789 0.0391 60 H1 1s -0.0592 0.0594 -0.0222 0.0226 0.0211 0.0759 0.0376 -0.0163 0.0345 0.1143 61 H23 1s -0.0741 -0.0949 -0.0994 -0.0668 0.0036 -0.0463 -0.0509 -0.0185 -0.1099 -0.1990 62 H23 1s -0.1274 -0.0549 -0.0537 -0.0352 -0.0504 -0.0679 0.0120 -0.0520 0.0186 0.0169 63 O1 1s -0.1983 0.6235 -0.0170 0.1586 0.0778 -0.0696 0.1501 -0.1024 -0.0658 0.0193 64 O1 1s -0.0122 0.1331 0.0437 -0.0500 -0.1810 -0.0488 0.2374 -0.0702 -0.0671 0.1217 65 O1 2px -0.0270 0.1526 -0.0400 0.2022 0.2215 0.0168 -0.0906 0.0196 0.0509 0.1007 66 O1 2px 0.0120 -0.1584 0.0461 -0.0635 0.0256 -0.1285 -0.0356 -0.0436 -0.1496 -0.1976 67 O1 2px 0.0863 -0.2014 0.0580 -0.0841 -0.0668 -0.0774 -0.0582 0.0511 0.0387 -0.0397 68 O1 2pz -0.1056 -0.1124 0.0805 0.0367 -0.1661 -0.1082 -0.2168 0.0915 0.1258 -0.0612 69 O1 2pz 0.1458 0.0608 -0.1084 -0.0602 0.0441 0.1425 0.4837 -0.1140 -0.1971 0.1312 70 O1 2pz -0.2635 0.0525 -0.1505 -0.1236 -0.0953 0.2069 0.7506 -0.0675 -0.1334 0.1766 71 O1 3d0 0.0136 0.0756 0.0756 -0.1029 -0.0243 -0.0757 0.0401 -0.0699 -0.1358 -0.0923 72 O1 3d1+ 0.0201 -0.0122 -0.0131 0.0194 -0.0055 -0.0469 0.4468 -0.0567 -0.1863 0.0727 73 O1 3d2+ -0.0150 0.0526 -0.0498 0.0771 0.0513 0.0232 -0.0465 0.0407 0.1223 0.1248 74 O23 1s -0.3777 -0.6266 0.0509 -0.1012 -0.0748 0.0640 0.0384 -0.2978 0.0654 0.2335 75 O23 1s 0.0059 -0.1145 0.1320 0.0679 0.1226 0.0507 0.0011 -0.3871 0.1212 0.1235 76 O23 2px 0.0479 0.3556 0.0445 0.2547 0.0675 0.1522 0.1247 -0.0119 0.1426 -0.1097 77 O23 2px -0.0065 -0.3843 -0.0212 -0.4322 0.1926 -0.3735 -0.2379 -0.0992 -0.2420 0.1692 78 O23 2px -0.1230 -0.2715 -0.0393 -0.4198 -0.0802 -0.3067 -0.0547 -0.0755 -0.0142 0.2581 79 O23 2py 0.0989 -0.0190 0.1007 0.0804 0.1983 -0.0715 -0.0656 -0.1794 -0.0340 0.1598 80 O23 2py -0.0202 0.0355 -0.0911 0.1760 -0.0741 0.0789 0.0509 0.0970 -0.0106 -0.3385 81 O23 2py -0.1525 -0.1044 -0.0702 0.1232 0.0218 0.0878 0.0525 -0.0926 0.0843 0.1035 82 O23 2pz -0.2124 0.1187 0.1763 -0.0107 0.1666 0.0947 -0.0329 0.3816 -0.1157 0.0936 83 O23 2pz 0.3012 -0.0595 -0.2126 0.0003 -0.0747 -0.1250 -0.0244 -0.7448 0.2103 -0.1241 84 O23 2pz -0.4376 -0.0601 -0.1882 0.0402 -0.0505 -0.1858 -0.1919 -0.9619 0.1942 -0.2799 85 O23 3d2- -0.0267 -0.0052 -0.0886 0.0558 -0.0916 0.0839 0.0047 0.1363 -0.0958 -0.6042 86 O23 3d1- -0.0345 -0.0159 0.0175 -0.0197 0.1172 -0.0747 0.1568 0.6041 0.0329 -0.0059 87 O23 3d0 0.0395 -0.0729 0.1608 0.1125 0.0109 0.0752 0.0762 -0.1530 0.1066 -0.0513 88 O23 3d1+ -0.0161 0.0038 0.0013 0.1143 -0.1774 0.0532 -0.1079 0.2529 -0.3806 0.1781 89 O23 3d2+ 0.0220 0.0903 0.0444 0.2573 -0.0591 0.1771 0.1090 -0.0186 0.1539 -0.0853 90 N12 1s -0.0395 -0.0273 -0.1144 -0.0055 0.0038 -0.0043 0.0383 0.0079 0.0526 -0.0300 91 N12 2px 0.0543 0.0905 0.1988 -0.0282 -0.0283 -0.0097 -0.0556 -0.0008 -0.0865 0.0269 92 N12 2px -0.0024 -0.0841 0.0449 -0.0713 -0.3094 -0.0159 0.0326 0.0436 0.2797 -0.1165 93 N12 2py 0.0996 0.0755 0.3465 0.0248 -0.0771 0.0217 -0.1133 -0.0107 -0.1553 0.0594 94 N12 2py -0.0042 0.1688 0.0917 -0.1228 -0.3493 -0.0160 0.1482 0.1411 0.2680 -0.2859 95 N12 2pz 0.1097 0.0851 0.3192 -0.0091 -0.0497 0.0025 -0.1032 0.0139 -0.1163 0.0485 96 N12 2pz 0.0662 0.0577 0.1054 -0.0606 -0.3028 -0.0205 0.1453 0.0135 0.2281 -0.2860 97 N3 1s -0.0128 0.0190 -0.0456 0.0064 0.0068 0.0043 -0.0443 -0.0167 -0.0910 -0.0813 98 N3 2px -0.0008 0.0323 -0.0622 0.0251 0.0144 0.0125 -0.0874 -0.0282 -0.1916 -0.1617 99 N3 2px 0.0098 0.0538 -0.0599 -0.0674 -0.2354 -0.0106 0.1356 0.0159 0.2969 0.2731 100 N3 2pz 0.0433 -0.0976 0.1849 0.0028 0.0681 -0.0128 0.1521 0.0636 0.3259 0.3199 101 N3 2pz 0.0619 -0.0792 0.1035 0.0852 0.4496 0.0030 -0.2197 -0.1154 -0.6519 -0.5814 102 N45 1s -0.1262 -0.0167 0.0421 0.0333 -0.0131 -0.0599 -0.0174 -0.0214 0.0052 -0.0191 103 N45 2px 0.2282 0.0353 -0.0697 -0.0815 0.0209 0.1501 0.0115 0.0157 -0.0388 0.0459 104 N45 2px 0.1301 -0.1343 -0.0041 -0.0151 0.1157 0.0425 -0.0791 0.0267 0.0600 -0.0981 105 N45 2py 0.3985 0.0410 -0.1207 -0.1232 0.0546 0.2282 0.0643 0.0500 0.0123 0.0073 106 N45 2py 0.2144 0.0400 -0.0649 -0.0743 -0.0506 0.1119 -0.1333 0.0216 0.0260 -0.0453 107 N45 2pz -0.3515 -0.0382 0.1280 0.1013 -0.0335 -0.1936 -0.0380 -0.0268 0.0178 -0.0351 108 N45 2pz -0.0763 0.0520 -0.0229 0.1018 -0.0822 -0.1347 0.1059 -0.1245 -0.0695 0.0567 109 N6 1s -0.0660 0.0163 0.0220 -0.0271 0.0132 0.0572 0.0265 0.0063 -0.0080 0.0121 110 N6 2px -0.2387 0.0508 0.0745 -0.1259 0.0589 0.2597 0.0803 0.0265 -0.0152 0.0117 111 N6 2px -0.1436 -0.0411 0.0365 -0.0782 -0.0101 0.1236 -0.0947 -0.1153 0.0861 -0.0722 112 N6 2pz -0.1850 0.0385 0.0678 -0.0837 0.0339 0.1881 0.0496 0.0194 -0.0248 0.0254 113 N6 2pz -0.0492 -0.0373 0.0151 -0.0633 0.0707 0.1140 -0.0131 -0.0830 0.0256 -0.1141 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0038 0.0038 0.0036 0.0032 0.0030 0.0030 0.0028 0.0027 0.0026 1 FE1 1s 0.0765 -0.0342 0.0140 0.0589 -0.0029 -0.0199 -0.0134 0.0027 -0.0034 0.0921 2 FE1 1s 0.2881 -0.1474 0.0476 0.2975 -0.0111 -0.0897 -0.0592 0.0118 -0.0205 0.3562 3 FE1 1s -0.1484 0.1660 -0.0023 -0.4562 0.0057 0.1138 0.0688 -0.0129 0.0387 -0.1487 4 FE1 1s -1.2294 -0.6553 -0.4486 0.8943 0.0301 -0.6899 -0.3363 -0.0219 -0.3723 -1.2957 5 FE1 1s 1.7264 0.6890 0.4603 1.1198 0.1573 0.8729 -0.0340 -0.1590 -0.9708 0.8518 6 FE1 1s 0.0334 0.0233 0.0041 0.1694 0.0049 0.0460 0.0119 -0.0020 0.0017 0.0299 7 FE1 2px 0.0080 0.0082 -0.0281 -0.0031 -0.0096 -0.0033 0.0104 -0.0126 0.0002 -0.0020 8 FE1 2px 0.0816 0.0826 -0.2846 -0.0321 -0.0866 -0.0383 0.1152 -0.1419 0.0026 -0.0244 9 FE1 2px -0.0957 -0.0996 0.3434 0.0397 0.1486 0.0379 -0.1274 0.1640 -0.0029 0.0295 10 FE1 2px 0.2056 0.2395 -0.8255 -0.0680 0.2192 -0.0018 -0.0339 -0.2806 0.0496 -0.0246 11 FE1 2px 0.1257 -0.0076 0.0732 -0.0104 -0.0096 0.0108 0.0181 0.0768 -0.0088 -0.0075 12 FE1 2pz 0.0032 0.0378 0.0134 -0.0055 -0.0040 -0.0557 -0.0260 -0.0003 -0.0018 -0.0142 13 FE1 2pz 0.0400 0.3871 0.1383 -0.0498 -0.0417 -0.5887 -0.2749 -0.0038 -0.0175 -0.1214 14 FE1 2pz -0.0095 -0.3776 -0.1400 0.1305 0.0491 0.7015 0.3282 0.0047 0.0219 0.1848 15 FE1 2pz -0.7517 -0.7198 -0.2130 -0.5262 -0.0016 -0.3054 -0.1560 -0.0075 0.0222 0.4370 16 FE1 2pz -0.2295 -0.0962 -0.0421 -0.5301 -0.0279 -0.2159 -0.0304 0.0272 0.1887 -0.1612 17 FE1 3d0 -0.0430 -0.1091 -0.0137 -0.1256 0.0052 0.1223 0.0559 0.0062 0.0151 -0.0268 18 FE1 3d0 0.1062 0.4132 0.0539 0.4128 -0.0108 -0.3418 -0.1576 -0.0206 -0.0296 0.1393 19 FE1 3d0 0.1684 0.4469 0.0511 -0.2147 -0.0237 0.2264 0.2006 -0.0041 0.2170 -0.2102 20 FE1 3d1+ -0.0197 0.0360 -0.1770 -0.0104 0.0586 -0.0189 0.0379 -0.0382 0.0011 -0.0021 21 FE1 3d1+ -0.0567 -0.1152 0.4171 0.0447 -0.2332 0.0426 -0.0886 0.0985 -0.0085 0.0085 22 FE1 3d1+ -0.1731 -0.1418 0.2955 0.0732 0.0303 -0.1165 0.1530 0.1419 -0.0650 -0.0097 23 FE1 3d2+ 0.0289 -0.0116 0.0592 0.0060 0.0065 0.0070 -0.0248 0.0504 -0.0029 0.0090 24 FE1 3d2+ 0.0017 0.0542 -0.1641 -0.0350 0.0557 -0.0141 0.0654 -0.1278 0.0127 -0.0296 25 FE1 3d2+ 0.0647 -0.0617 -0.0149 0.0941 0.0151 -0.0506 0.0380 0.1558 -0.0615 -0.0119 26 FE1 4f0 -0.0261 0.0839 0.0071 0.0708 0.0118 0.1511 0.0774 -0.0014 0.1093 0.8546 27 FE1 4f1+ -0.0247 -0.0158 0.0784 -0.0025 -0.1190 0.0106 -0.0388 0.0370 -0.0126 -0.0630 28 FE1 4f2+ 0.0346 0.0184 -0.0607 -0.0073 0.0700 -0.0158 0.0290 -0.0069 -0.0012 -0.0113 29 FE1 4f3+ -0.0321 0.0365 0.0062 -0.0575 -0.0019 -0.0426 -0.0192 -0.0025 0.0261 0.2026 30 FE2 1s 0.0674 -0.0617 -0.0075 0.0298 -0.0113 -0.0990 -0.0252 0.0111 0.0959 0.0211 31 FE2 1s 0.2459 -0.2442 -0.0300 0.0954 -0.0437 -0.3934 -0.1034 0.0432 0.3747 0.0762 32 FE2 1s -0.1137 0.1904 0.0240 0.0182 0.0259 0.2831 0.0906 -0.0240 -0.2108 -0.0272 33 FE2 1s -0.7363 -0.0956 -0.0424 -0.5728 0.1075 0.0890 -0.2716 -0.1590 -1.4662 0.0776 34 FE2 1s -0.8146 -0.5379 -0.2557 -1.0338 -0.2096 -0.7604 0.1925 0.2453 1.7241 -0.6198 35 FE2 1s -0.0690 -0.0374 -0.0180 -0.1471 -0.0067 -0.0237 0.0050 0.0026 -0.0225 -0.0242 36 FE2 2px 0.0090 0.0061 -0.0186 -0.0006 0.0089 0.0091 -0.0218 0.0054 0.0000 -0.0019 37 FE2 2px 0.0868 0.0603 -0.1852 -0.0058 0.0903 0.0937 -0.2249 0.0567 -0.0007 -0.0213 38 FE2 2px -0.0894 -0.0607 0.1835 0.0055 -0.1185 -0.1101 0.2671 -0.0697 -0.0019 0.0247 39 FE2 2px -0.0255 -0.0387 0.1875 0.0084 -0.1027 -0.1931 0.4383 0.3489 -0.1083 0.0085 40 FE2 2px -0.0479 -0.0147 0.0281 -0.0055 0.1291 0.0863 -0.2248 -0.0836 0.0590 -0.0057 41 FE2 2pz 0.0153 0.0032 0.0012 0.0244 0.0003 -0.0070 -0.0087 -0.0043 -0.0585 0.0081 42 FE2 2pz 0.1474 0.0382 0.0134 0.2468 0.0037 -0.0736 -0.0921 -0.0464 -0.6305 0.0924 43 FE2 2pz -0.1386 -0.0185 -0.0100 -0.2325 -0.0038 0.0704 0.0967 0.0522 0.7316 -0.0824 44 FE2 2pz -0.5034 -0.4310 -0.0966 -0.6950 -0.0550 -0.3072 -0.0267 0.0718 0.4276 -0.1054 45 FE2 2pz -0.2861 -0.2015 -0.1000 -0.2563 -0.0371 -0.1072 0.0492 0.0287 0.1432 -0.1001 46 FE2 3d0 -0.0950 0.3965 0.0675 0.2355 0.0004 -0.0236 -0.0101 0.0018 0.0250 -0.0440 47 FE2 3d0 0.1541 -0.8796 -0.1506 -0.6149 -0.0035 0.0561 0.0266 -0.0029 -0.0698 0.0834 48 FE2 3d0 -0.1077 -0.1687 -0.0033 0.0635 0.0470 0.1026 -0.0317 -0.0058 0.1505 0.0029 49 FE2 3d1+ -0.0215 0.0255 -0.1368 -0.0069 -0.0547 -0.0130 0.0325 0.1290 -0.0197 -0.0039 50 FE2 3d1+ 0.0218 -0.0618 0.3306 0.0116 0.2448 0.0666 -0.1735 -0.3383 0.0719 0.0083 51 FE2 3d1+ 0.0459 -0.0367 0.0428 0.0319 -0.0460 -0.0511 0.0845 0.4057 -0.0771 0.0017 52 FE2 3d2+ 0.1098 -0.0149 0.1136 0.0140 -0.0825 -0.0277 0.0746 -0.1931 0.0024 0.0004 53 FE2 3d2+ -0.2285 0.0256 -0.2199 -0.0302 0.2513 0.0864 -0.2316 0.4024 0.0088 -0.0016 54 FE2 3d2+ 0.0181 0.0398 0.0131 -0.0265 -0.0725 -0.0290 0.1057 -0.3253 0.0502 0.0036 55 FE2 4f0 0.0010 0.0395 0.0056 0.0331 -0.0010 -0.0214 -0.0082 0.0013 0.0106 -0.0331 56 FE2 4f1+ -0.0086 0.0006 -0.0081 -0.0003 -0.0294 0.0013 0.0009 0.0019 -0.0025 -0.0021 57 FE2 4f2+ -0.0040 -0.0038 0.0109 0.0024 -0.0353 -0.0039 0.0125 -0.0318 0.0004 -0.0004 58 FE2 4f3+ -0.0030 -0.0091 -0.0022 -0.0130 -0.0006 -0.0076 -0.0042 -0.0015 -0.0180 0.0160 59 H1 1s -0.1741 -0.0043 0.1337 -0.0173 -0.0560 0.1435 0.0641 0.0472 -0.0099 -0.0090 60 H1 1s -0.0238 -0.0359 0.1189 0.0241 -0.0358 -0.0111 0.0070 0.0123 0.0540 0.1379 61 H23 1s -0.0668 0.1262 -0.1244 -0.0651 0.0840 0.2741 0.1194 -0.0355 0.0004 -0.0213 62 H23 1s 0.1951 0.0776 -0.0931 0.0140 0.0121 0.0006 0.0325 -0.0059 0.0951 0.2984 63 O1 1s 0.2322 0.0086 -0.3847 0.1354 -0.4415 -0.1398 -0.0327 -0.1142 -0.0869 0.3156 64 O1 1s 0.0826 0.0022 -0.0656 0.0243 -0.5791 -0.1601 -0.0891 -0.1112 -0.0789 0.5129 65 O1 2px -0.0771 0.0163 -0.0074 0.0097 -0.1215 0.0443 0.0253 -0.0128 -0.0048 0.0853 66 O1 2px 0.2474 -0.0046 -0.2666 0.0103 0.3793 -0.1594 -0.0727 -0.0662 0.0073 -0.3212 67 O1 2px -0.1613 0.0889 -0.1203 -0.1729 0.0011 -0.1022 -0.0162 -0.0609 -0.0633 -0.1460 68 O1 2pz 0.0562 -0.1645 0.0197 -0.0208 -0.0970 0.0058 0.0053 -0.0088 -0.0262 -0.0285 69 O1 2pz -0.0943 0.2555 0.0901 0.0239 0.1446 -0.0111 -0.0288 0.0674 0.0178 0.1215 70 O1 2pz -0.1647 0.1754 0.0458 -0.1661 -0.1559 -0.0619 0.0994 -0.0555 0.2807 -0.1431 71 O1 3d0 -0.0138 0.0214 -0.0181 -0.2413 0.4594 -0.5061 0.1806 -0.1056 -0.1166 0.1087 72 O1 3d1+ -0.0331 0.0010 0.1119 0.0771 -0.1716 0.0395 0.0620 0.1109 -0.1283 -0.0934 73 O1 3d2+ -0.4269 0.0243 0.3551 -0.2199 0.1798 0.0349 0.2082 0.0334 -0.0366 0.0389 74 O23 1s 0.2285 -0.2409 0.3816 0.2691 0.4076 -0.2861 -0.1856 0.0661 -0.1147 0.6147 75 O23 1s 0.2820 0.0212 0.0969 -0.0276 0.5304 -0.3880 -0.1731 0.0351 -0.0889 0.9588 76 O23 2px 0.0209 -0.0329 0.0106 0.0164 -0.1691 -0.0190 -0.0555 -0.0617 0.0014 -0.0822 77 O23 2px -0.0651 0.1260 -0.0476 -0.0845 0.3704 0.1004 0.1472 0.0599 0.0199 0.3012 78 O23 2px 0.0702 -0.0193 -0.0410 0.1715 -0.2206 0.0468 0.1712 -0.1478 0.0233 0.1708 79 O23 2py -0.1128 -0.0622 -0.0381 -0.0117 -0.0469 -0.0783 -0.0078 0.0205 -0.0079 -0.1602 80 O23 2py 0.2555 0.3214 -0.1868 -0.1308 0.2407 0.2795 0.0794 -0.1132 0.0630 0.5650 81 O23 2py 0.3220 -0.0243 -0.0460 0.2324 0.0969 0.1616 0.0807 0.0710 0.0944 0.2826 82 O23 2pz 0.0422 -0.3060 -0.1188 -0.0562 0.1018 0.0008 -0.0021 0.0102 -0.0280 -0.0496 83 O23 2pz 0.0064 0.5740 0.0904 0.0354 -0.1550 -0.0178 0.0105 -0.0861 0.0087 0.1993 84 O23 2pz -0.1800 0.2312 -0.0519 -0.1666 0.0144 -0.1847 0.1268 0.1886 0.4713 -0.3047 85 O23 3d2- -0.0321 0.3442 -0.3079 -0.4315 0.1506 0.2160 0.0066 0.1494 -0.0299 0.0467 86 O23 3d1- -0.0229 -0.0594 0.0440 -0.1447 -0.0521 -0.0384 -0.1663 0.6147 0.1392 0.1673 87 O23 3d0 -0.2133 -0.0125 0.0067 -0.4612 -0.5025 -0.4705 -0.6473 0.0603 -0.1522 0.2127 88 O23 3d1+ -0.0693 -0.0457 0.0585 -0.0842 -0.2499 -0.1638 0.3135 -0.8526 0.1153 0.0509 89 O23 3d2+ 0.3122 -0.1436 0.1041 0.2486 0.5736 -0.2200 0.1174 0.3009 -0.0197 -0.0756 90 N12 1s -0.1353 -0.0364 -0.1050 0.1091 0.0177 -0.0294 -0.0061 -0.0100 -0.0020 0.0115 91 N12 2px 0.2250 0.0471 0.1795 -0.1582 -0.0443 0.0562 -0.0014 0.0236 -0.0005 -0.0398 92 N12 2px -0.4938 -0.1862 -0.3031 0.2373 0.0372 -0.1079 -0.0953 -0.0616 0.0317 -0.0233 93 N12 2py 0.3772 0.0790 0.3078 -0.2703 -0.0618 0.0928 -0.0014 0.0422 -0.0003 -0.0629 94 N12 2py -0.8351 -0.3543 -0.5294 0.4563 0.0723 -0.2896 0.0131 -0.0428 -0.0087 -0.0565 95 N12 2pz 0.3212 0.0892 0.2744 -0.2244 -0.0602 0.0419 -0.0168 0.0367 0.0004 -0.0453 96 N12 2pz -0.6884 -0.4058 -0.4986 0.6055 0.0310 -0.2866 -0.1572 -0.0702 -0.0401 0.0171 97 N3 1s -0.0195 -0.0320 0.0673 0.0499 -0.0138 -0.0049 -0.0107 0.0128 -0.0014 0.0051 98 N3 2px -0.0306 -0.0500 0.1144 0.0837 -0.0253 -0.0208 -0.0303 0.0194 0.0008 0.0150 99 N3 2px 0.1562 0.1525 -0.1664 -0.0957 0.0544 0.0250 0.0535 -0.0386 -0.0174 0.0489 100 N3 2pz 0.0595 0.1194 -0.2744 -0.1602 0.0783 0.0025 0.0566 -0.0599 -0.0001 -0.0424 101 N3 2pz -0.2355 -0.3942 0.3523 0.4222 -0.0439 -0.1421 -0.1086 0.1480 -0.0481 0.0081 102 N45 1s 0.0025 -0.0074 -0.0094 -0.0176 -0.0537 -0.0016 0.0961 0.0410 -0.1975 0.0165 103 N45 2px -0.0127 0.0310 -0.0014 0.0305 0.0756 0.0076 -0.1469 -0.0309 0.2637 -0.0281 104 N45 2px 0.0149 0.0074 -0.0249 0.0397 -0.1791 0.0435 0.2448 0.3125 -0.6215 0.0440 105 N45 2py 0.0059 0.0443 0.0416 0.0579 0.1080 -0.0030 -0.2205 -0.1238 0.4676 -0.0469 106 N45 2py 0.0188 0.0493 -0.0232 0.0314 -0.2334 0.0426 0.5151 -0.0023 -0.9586 0.0782 107 N45 2pz -0.0051 0.0298 -0.0007 -0.0125 -0.0864 0.0046 0.1736 0.0660 -0.3886 0.0226 108 N45 2pz -0.0609 -0.0334 0.0267 0.0585 0.2425 0.0411 -0.4193 -0.2568 0.9738 -0.1278 109 N6 1s -0.0117 -0.0090 0.0072 -0.0094 0.0675 0.0623 -0.1082 -0.0663 -0.0626 0.0037 110 N6 2px -0.0181 -0.0429 0.0197 -0.0318 0.1728 0.1757 -0.2994 -0.1937 -0.1714 0.0141 111 N6 2px 0.0568 0.0132 -0.0545 -0.0243 -0.4302 -0.4249 0.6895 0.3389 0.3792 -0.0233 112 N6 2pz -0.0247 0.0067 0.0091 -0.0080 0.1221 0.1258 -0.2101 -0.1225 -0.1379 0.0023 113 N6 2pz 0.0333 -0.0139 -0.0205 0.0468 -0.2803 -0.2544 0.4652 0.3762 0.2909 -0.0482 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0024 0.0022 0.0021 0.0020 0.0020 0.0020 0.0019 0.0019 1 FE1 1s 0.0628 -0.0119 0.0123 0.0041 0.0065 -0.0181 0.2094 0.0021 0.0187 0.3379 2 FE1 1s 0.2610 -0.0493 0.0510 0.0180 0.0268 -0.0968 0.9019 0.0089 0.0829 1.4972 3 FE1 1s -0.2231 0.0363 -0.0370 -0.0142 -0.0172 0.1847 -0.7736 -0.0064 -0.0810 -1.4533 4 FE1 1s 0.3611 0.0635 -0.0673 -0.0353 -0.0625 -0.7723 -0.4423 -0.0113 0.0367 0.5828 5 FE1 1s 1.3529 0.0120 0.0077 -0.0057 -0.1320 0.2364 -0.9567 -0.0222 -0.0602 -0.8255 6 FE1 1s 0.0828 -0.0061 0.0056 0.0006 0.0034 -0.0016 -0.1034 -0.0044 -0.0019 -0.0355 7 FE1 2px 0.0000 -0.0345 0.0190 0.0038 0.0604 0.0006 -0.0008 -0.0019 -0.0009 0.0009 8 FE1 2px -0.0008 -0.3942 0.2050 0.0345 0.7152 0.0081 -0.0089 -0.0176 -0.0120 0.0117 9 FE1 2px 0.0005 0.4927 -0.2850 -0.0282 -0.9475 -0.0101 0.0096 0.0327 0.0131 -0.0163 10 FE1 2px -0.0034 -0.6248 0.0883 -0.1036 0.2487 -0.0130 0.0535 -0.2544 0.0308 0.0085 11 FE1 2px 0.0052 -0.1199 -0.0200 -0.0049 0.0118 -0.0047 -0.0029 -0.0216 0.0150 0.0010 12 FE1 2pz 0.0175 -0.0011 -0.0004 -0.0023 0.0031 -0.0334 0.0212 0.0011 0.0009 0.0149 13 FE1 2pz 0.1950 -0.0139 -0.0036 -0.0296 0.0379 -0.4132 0.2465 0.0134 0.0106 0.1815 14 FE1 2pz -0.2518 0.0190 0.0033 0.0382 -0.0533 0.5595 -0.3704 -0.0197 -0.0154 -0.2648 15 FE1 2pz -0.0523 -0.1051 0.0689 0.0088 0.1205 -0.2347 1.3246 0.0467 0.0384 0.6177 16 FE1 2pz -0.3304 0.0175 -0.0146 -0.0011 0.0082 -0.0017 0.2863 0.0091 0.0116 0.1635 17 FE1 3d0 -0.0206 -0.0009 0.0015 0.0008 0.0100 -0.0400 0.0441 -0.0003 0.0035 0.0527 18 FE1 3d0 0.1292 0.0064 -0.0031 0.0014 -0.0395 0.1686 -0.1675 -0.0003 -0.0130 -0.1889 19 FE1 3d0 -0.0688 -0.0010 -0.0080 -0.0006 0.0476 0.0266 -0.3834 -0.0202 -0.0054 -0.0997 20 FE1 3d1+ -0.0006 0.1074 -0.0218 0.0653 -0.0097 -0.0075 0.0148 -0.0028 -0.0046 0.0108 21 FE1 3d1+ 0.0030 -0.2428 0.1036 -0.1624 0.1818 0.0212 -0.0444 0.0280 0.0052 -0.0230 22 FE1 3d1+ 0.0274 0.2958 0.0319 0.1780 0.0315 -0.0660 0.0834 0.0574 -0.0329 0.0997 23 FE1 3d2+ 0.0008 0.1900 -0.0539 0.0808 0.0467 -0.0020 0.0051 -0.0114 0.0045 0.0058 24 FE1 3d2+ -0.0048 -0.5625 0.1251 -0.2514 -0.2783 0.0052 -0.0120 0.0107 -0.0084 -0.0247 25 FE1 3d2+ 0.0094 0.3104 0.1384 0.1296 -0.1167 -0.0416 0.0340 -0.1408 -0.0054 0.0595 26 FE1 4f0 -0.0158 -0.0372 0.0497 0.0292 -0.0138 -0.3118 -0.1204 -0.0017 0.0010 -0.0030 27 FE1 4f1+ 0.0135 -0.2139 0.4030 0.8297 -0.2396 -0.0077 -0.0026 -0.0229 -0.0084 -0.0083 28 FE1 4f2+ -0.0009 -0.1444 0.0206 -0.2315 -0.5993 -0.0244 0.0611 -0.2074 0.0139 0.0156 29 FE1 4f3+ 0.1261 -0.0134 0.0150 0.0070 -0.0078 0.7697 0.3484 0.0026 -0.0067 -0.0721 30 FE2 1s -0.2990 -0.0014 0.0033 0.0048 -0.0032 0.0505 -0.0105 -0.0020 -0.0017 0.0130 31 FE2 1s -1.2256 -0.0057 0.0132 0.0197 -0.0125 0.2140 -0.0427 -0.0086 -0.0070 0.0592 32 FE2 1s 0.9521 0.0053 -0.0086 -0.0143 0.0058 -0.1773 0.0247 0.0072 0.0059 -0.0618 33 FE2 1s 0.7969 -0.0104 -0.0220 -0.0136 -0.0010 -0.1600 0.2112 0.0111 -0.0083 -0.0113 34 FE2 1s -1.8220 -0.0168 0.0069 0.0164 0.1293 0.0576 1.0130 0.0182 0.0597 0.7650 35 FE2 1s -0.0659 0.0029 -0.0013 -0.0013 0.0015 -0.0306 0.1224 0.0059 0.0024 0.0510 36 FE2 2px -0.0009 0.0245 0.0718 -0.0266 0.0063 0.0008 -0.0016 0.0186 -0.0006 0.0000 37 FE2 2px -0.0097 0.2749 0.8092 -0.3123 0.0717 0.0090 -0.0186 0.2138 -0.0086 0.0003 38 FE2 2px 0.0124 -0.3264 -0.9564 0.3832 -0.0885 -0.0121 0.0252 -0.2887 0.0095 -0.0003 39 FE2 2px 0.0238 0.2497 0.2630 -0.1790 -0.0249 0.0086 -0.0284 0.3998 -0.0093 0.0023 40 FE2 2px -0.0156 -0.0009 0.0835 -0.0130 -0.0055 0.0011 0.0004 -0.0018 -0.0129 -0.0012 41 FE2 2pz -0.0481 -0.0010 -0.0009 0.0010 0.0011 0.0148 0.0151 -0.0002 0.0011 0.0135 42 FE2 2pz -0.5352 -0.0114 -0.0095 0.0122 0.0120 0.1721 0.1778 -0.0020 0.0121 0.1557 43 FE2 2pz 0.6273 0.0139 0.0126 -0.0143 -0.0189 -0.2167 -0.2431 0.0023 -0.0172 -0.2184 44 FE2 2pz -0.5263 -0.0289 0.0150 0.0020 0.0792 0.1108 0.8676 0.0234 0.0399 0.4710 45 FE2 2pz -0.3370 -0.0171 0.0052 0.0038 0.0461 -0.0610 0.3540 0.0106 0.0130 0.2078 46 FE2 3d0 -0.0027 0.0034 -0.0057 0.0010 -0.0043 0.0150 0.0034 -0.0001 -0.0015 -0.0171 47 FE2 3d0 0.0144 -0.0102 0.0159 -0.0051 0.0174 -0.0481 0.0489 0.0023 0.0052 0.0657 48 FE2 3d0 0.0667 -0.0168 -0.0103 0.0130 0.0353 -0.1148 0.3821 0.0075 0.0136 0.1766 49 FE2 3d1+ 0.0036 0.0323 0.1549 -0.0329 0.0159 -0.0017 -0.0002 0.0003 -0.0072 0.0016 50 FE2 3d1+ -0.0158 -0.0881 -0.4259 0.1024 -0.0680 0.0054 0.0012 -0.0063 0.0169 -0.0057 51 FE2 3d1+ 0.0198 0.0793 0.0369 0.0177 0.0007 -0.0213 0.0121 0.1585 -0.0117 0.0352 52 FE2 3d2+ 0.0011 0.1112 0.0814 -0.0189 -0.0040 0.0014 -0.0014 0.0093 0.0134 -0.0014 53 FE2 3d2+ -0.0060 -0.2710 -0.2279 0.0564 -0.0041 -0.0050 0.0067 -0.0291 -0.0352 0.0057 54 FE2 3d2+ -0.0177 0.1252 0.0924 -0.0384 -0.0081 0.0341 -0.0393 0.0590 0.0080 -0.0407 55 FE2 4f0 0.0447 0.0054 -0.0046 -0.0024 -0.0290 0.2645 -0.6880 -0.0505 0.0212 0.2585 56 FE2 4f1+ 0.0000 0.0196 0.1051 -0.0416 0.1047 -0.0090 0.0272 -0.7247 0.6328 -0.0641 57 FE2 4f2+ 0.0013 0.0535 0.0725 -0.0370 0.0663 -0.0075 0.0156 -0.6051 -0.7682 0.0335 58 FE2 4f3+ -0.0137 -0.0013 0.0006 0.0012 0.0037 -0.1195 0.2156 0.0223 -0.0500 -0.6881 59 H1 1s -0.0319 -0.0783 0.0472 -0.0859 0.0661 0.0104 0.0248 -0.0118 0.0038 0.0245 60 H1 1s -0.0169 0.0073 0.0652 0.0969 -0.0165 -0.0054 0.0517 -0.0352 0.0176 -0.0253 61 H23 1s -0.0627 0.0762 -0.0430 0.0908 -0.0620 0.0111 0.0652 0.0128 0.0005 0.0534 62 H23 1s -0.0533 -0.0431 -0.0278 -0.0834 0.0458 0.0425 0.0328 0.0393 -0.0266 -0.1061 63 O1 1s -0.0596 0.2498 0.2333 0.0461 0.3018 0.1800 0.0000 0.0497 -0.0191 -0.0408 64 O1 1s -0.0496 0.4504 0.1811 0.1103 0.4606 0.2725 0.0422 0.0997 -0.0445 -0.1184 65 O1 2px -0.0716 0.0016 0.1126 -0.0213 0.0707 0.0434 0.0420 0.0011 -0.0018 0.0219 66 O1 2px 0.1324 -0.0457 -0.2991 0.0347 -0.3062 -0.1370 -0.1497 0.0069 0.0027 -0.0049 67 O1 2px 0.0829 0.0600 -0.1895 0.0151 -0.0518 -0.0288 -0.0760 0.0135 -0.0182 -0.0416 68 O1 2pz -0.0923 0.0081 0.1010 -0.0558 -0.0149 -0.0528 0.0305 -0.0381 0.0097 0.0344 69 O1 2pz 0.1505 0.0953 -0.2319 0.1282 0.0982 0.1775 -0.0708 0.1347 -0.0197 -0.1003 70 O1 2pz -0.2956 0.0420 0.1268 -0.0905 -0.0392 0.0752 -0.1292 0.0654 0.0076 -0.0441 71 O1 3d0 -0.0600 0.3420 0.0890 0.1630 -0.0112 0.0046 -0.1184 -0.0397 0.0138 -0.0576 72 O1 3d1+ -0.3041 0.1213 0.2904 -0.2214 -0.2787 -0.0860 -0.0158 0.0446 0.0001 -0.0521 73 O1 3d2+ -0.1922 -0.0371 0.2012 -0.0796 0.2181 0.0384 0.0516 0.0308 -0.0020 0.1068 74 O23 1s -0.1419 -0.3066 -0.1893 -0.0048 -0.2752 0.3510 0.0265 -0.0597 0.0089 -0.1090 75 O23 1s -0.1323 -0.5463 -0.1025 -0.0535 -0.3976 0.5206 0.1445 -0.1033 0.0175 -0.2728 76 O23 2px 0.0723 0.0856 0.0436 -0.0244 0.1048 -0.0387 -0.0437 0.0298 0.0110 -0.0213 77 O23 2px -0.1393 -0.2344 -0.0740 0.0224 -0.3551 0.1197 0.1672 -0.0516 -0.0293 0.0024 78 O23 2px -0.0897 0.3862 -0.0348 0.1234 -0.0966 0.0437 0.0665 -0.0373 -0.0273 0.0275 79 O23 2py 0.1293 -0.0308 0.0863 -0.0288 0.0187 -0.0872 -0.0601 -0.0158 -0.0097 -0.0171 80 O23 2py -0.2540 0.0140 -0.2250 0.0798 -0.1226 0.2616 0.2552 0.0491 0.0103 -0.0506 81 O23 2py -0.1349 -0.2016 -0.1336 -0.0402 -0.0014 0.0654 0.1398 0.0485 -0.0018 0.0438 82 O23 2pz -0.1930 -0.0070 -0.1088 0.0582 0.0154 -0.1037 0.0575 0.0392 -0.0030 0.0778 83 O23 2pz 0.3131 -0.1097 0.2537 -0.1262 -0.0898 0.3397 -0.1112 -0.1387 0.0008 -0.2240 84 O23 2pz -0.5472 -0.0273 -0.1311 0.0921 0.0689 0.0141 -0.0783 -0.0834 0.0022 0.1109 85 O23 3d2- -0.3305 -0.3937 -0.0469 -0.0262 -0.2249 0.0409 0.1129 -0.0135 -0.0130 0.1908 86 O23 3d1- 0.5408 0.3032 0.1856 -0.0972 -0.1562 0.1405 0.0427 -0.0184 -0.0008 0.0774 87 O23 3d0 -0.1399 -0.3391 -0.0961 -0.1592 -0.0230 0.0259 -0.2746 0.0279 -0.0240 -0.1285 88 O23 3d1+ 0.2977 -0.2845 0.2803 -0.2640 -0.3308 0.0819 0.0053 0.1232 0.0203 0.0422 89 O23 3d2+ 0.1890 -0.7590 0.3000 -0.2370 0.0940 -0.0081 -0.1150 0.0345 -0.0585 -0.1376 90 N12 1s 0.0018 0.0112 -0.0045 0.0024 -0.0321 0.0238 -0.0299 -0.0005 -0.0014 -0.0258 91 N12 2px -0.0059 -0.0554 0.0272 -0.0187 0.0743 -0.0489 0.0534 -0.0053 0.0043 0.0663 92 N12 2px 0.0102 -0.1134 -0.0925 -0.0362 0.0208 -0.0253 0.0322 0.0250 0.0070 0.0550 93 N12 2py -0.0089 0.0079 0.0008 0.0054 0.1114 -0.0862 0.0972 -0.0035 0.0091 0.1167 94 N12 2py 0.0334 0.0493 0.0690 0.0300 -0.0159 -0.0947 0.1050 -0.0299 0.0006 0.1589 95 N12 2pz 0.0144 -0.0320 0.0189 -0.0102 0.0860 -0.0834 0.1074 -0.0016 0.0087 0.1104 96 N12 2pz 0.0253 -0.0929 0.0193 -0.0150 -0.0267 -0.0451 0.1272 -0.0046 0.0177 0.0993 97 N3 1s 0.0009 -0.0119 0.0059 0.0002 0.0243 0.0141 -0.0181 -0.0011 -0.0003 -0.0157 98 N3 2px 0.0097 -0.0083 0.0023 0.0021 0.0509 0.0173 -0.0151 -0.0057 -0.0005 -0.0226 99 N3 2px 0.0049 0.0337 -0.0127 -0.0016 -0.0100 0.0274 -0.0199 -0.0214 -0.0118 -0.0538 100 N3 2pz 0.0006 0.0403 -0.0274 0.0009 -0.1333 -0.0681 0.0758 0.0127 0.0002 0.0867 101 N3 2pz 0.0206 0.0595 0.0093 0.0188 0.0180 -0.0144 0.0402 0.0074 -0.0007 0.0393 102 N45 1s 0.0680 -0.0103 -0.0333 0.0041 -0.0027 -0.0072 -0.0029 0.0044 -0.0003 0.0017 103 N45 2px -0.0882 0.0176 0.0867 -0.0247 0.0066 0.0144 -0.0042 0.0131 0.0010 -0.0039 104 N45 2px 0.2852 -0.0508 -0.0468 0.0017 -0.0142 -0.0743 -0.0523 0.0313 0.0192 -0.0131 105 N45 2py -0.1551 0.0592 0.1108 -0.0171 0.0077 0.0234 -0.0037 0.0012 -0.0016 -0.0052 106 N45 2py 0.4574 0.0405 -0.0175 -0.0539 -0.0152 -0.0922 -0.1228 0.0544 -0.0263 -0.0628 107 N45 2pz 0.1169 -0.0360 -0.0971 0.0155 -0.0101 -0.0031 0.0065 0.0031 -0.0004 0.0110 108 N45 2pz -0.3597 -0.0248 0.0133 0.0284 0.0178 0.0209 0.1541 -0.0563 0.0019 0.1097 109 N6 1s 0.0241 0.0074 0.0273 -0.0043 0.0045 -0.0033 0.0010 -0.0044 0.0000 0.0014 110 N6 2px 0.0649 0.0513 0.1241 -0.0269 0.0159 -0.0127 0.0052 0.0067 -0.0013 0.0050 111 N6 2px -0.2197 0.0188 -0.0011 -0.0474 -0.0157 0.0654 0.0459 0.0742 0.0009 0.0182 112 N6 2pz 0.0443 0.0321 0.0869 -0.0157 0.0143 -0.0015 0.0053 -0.0043 0.0006 0.0068 113 N6 2pz -0.1294 0.0335 -0.0018 -0.0183 -0.0027 0.0000 0.0730 0.0581 0.0167 0.0652 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0018 0.0017 0.0016 0.0012 0.0011 0.0008 0.0007 0.0007 0.0006 1 FE1 1s 0.2697 0.0344 -0.0316 0.2488 -0.0023 0.0055 -0.0593 0.0222 0.0937 -0.0228 2 FE1 1s 1.2008 0.1557 -0.1330 1.1317 -0.0063 0.0125 -0.3251 0.1173 0.5098 -0.1160 3 FE1 1s -1.1803 -0.1622 0.0900 -1.1313 -0.0191 0.0630 0.5261 -0.1484 -0.7001 0.1091 4 FE1 1s 0.6915 0.1386 0.5277 0.5506 0.1880 -0.5566 -1.9590 0.3170 0.2061 -0.3198 5 FE1 1s -0.2190 0.2026 1.6811 2.0385 0.1648 -0.5990 -2.7116 -0.1994 1.2760 0.5976 6 FE1 1s 0.0021 -0.0106 0.1102 0.1583 -0.0301 0.0841 -0.1500 0.0186 0.1460 -0.0234 7 FE1 2px 0.0002 -0.0394 0.0003 0.0040 -0.0010 -0.0074 -0.0011 -0.0071 0.0006 0.0032 8 FE1 2px 0.0027 -0.4928 0.0042 0.0518 -0.0010 -0.1064 -0.0282 -0.1235 0.0093 0.1018 9 FE1 2px -0.0034 0.7018 -0.0050 -0.0731 0.0550 0.1403 0.0582 0.2483 -0.0173 -0.1928 10 FE1 2px -0.0195 -0.8930 -0.0234 0.0418 -0.9513 0.7381 -0.2848 0.3613 -0.0740 0.8607 11 FE1 2px 0.0030 -0.0192 0.0036 -0.0043 -0.0017 -0.0924 -0.0441 -0.1143 0.0020 0.2268 12 FE1 2pz 0.0071 -0.0015 0.0222 -0.0387 0.0012 -0.0022 0.0011 0.0001 -0.0051 -0.0005 13 FE1 2pz 0.0849 -0.0202 0.2790 -0.5065 0.0157 -0.0269 0.0456 0.0088 -0.0847 -0.0283 14 FE1 2pz -0.1241 0.0304 -0.4039 0.7767 -0.0234 0.0378 -0.1014 -0.0090 0.2224 0.0549 15 FE1 2pz 0.1911 -0.1197 0.1777 -1.6329 -0.1152 0.4440 1.8443 -0.0687 -1.1132 -0.2485 16 FE1 2pz 0.0274 -0.0090 -0.4432 -0.5530 0.0403 -0.0784 0.5133 0.0112 -0.5672 -0.0899 17 FE1 3d0 0.0323 -0.0156 0.0215 -0.1156 -0.0157 0.0485 0.1068 0.0020 0.0002 -0.0121 18 FE1 3d0 -0.0897 0.0596 -0.0437 0.5068 0.0493 -0.1612 -0.4751 0.0033 0.0855 0.0284 19 FE1 3d0 -0.1032 -0.0850 -0.3539 0.2806 -0.1451 0.3649 0.3275 -0.0052 0.3384 0.0984 20 FE1 3d1+ 0.0046 -0.0506 0.0081 -0.0128 -0.0416 0.1100 -0.0270 0.0229 -0.0102 0.0614 21 FE1 3d1+ -0.0065 0.1179 -0.0187 0.0482 0.2232 -0.5932 0.1404 -0.2563 0.0627 -0.2515 22 FE1 3d1+ 0.0677 -0.0072 0.0957 -0.0906 -0.0012 0.3125 -0.0989 -0.0382 -0.0348 0.5752 23 FE1 3d2+ 0.0037 -0.0901 0.0059 0.0123 0.0926 -0.1122 0.0224 0.0213 -0.0001 0.0306 24 FE1 3d2+ -0.0182 0.2959 -0.0245 -0.0506 -0.4270 0.5705 -0.1152 0.0314 -0.0178 -0.0673 25 FE1 3d2+ 0.0545 -0.1442 0.0744 0.0459 0.0345 -1.5778 0.1956 0.0408 -0.0305 1.5081 26 FE1 4f0 -0.0328 -0.0138 0.0480 -0.2226 0.0147 -0.0314 0.0309 -0.0062 -0.0777 0.0146 27 FE1 4f1+ -0.0092 -0.0287 -0.0026 0.0007 0.0615 0.0140 0.0056 0.0400 -0.0005 -0.0674 28 FE1 4f2+ -0.0079 -0.6697 0.0035 0.0522 0.0942 -0.0568 0.0019 -0.0249 0.0021 -0.0515 29 FE1 4f3+ -0.0177 -0.0123 0.2501 -0.3159 0.0197 -0.0506 -0.0465 0.0047 0.0746 0.0171 30 FE2 1s 0.0373 0.0111 0.3157 0.1942 -0.0158 0.0494 0.2871 -0.0263 -0.1897 0.0221 31 FE2 1s 0.1577 0.0471 1.4014 0.8516 -0.0745 0.2366 1.4631 -0.1368 -1.0039 0.1148 32 FE2 1s -0.1283 -0.0378 -1.3800 -0.7701 0.0832 -0.2707 -1.8012 0.1743 1.3658 -0.1349 33 FE2 1s 0.0630 0.0278 1.4891 0.0555 -0.0392 0.1742 2.2678 -0.1779 -2.1276 -0.0453 34 FE2 1s 0.0219 -0.2031 -2.4058 -2.1455 -0.1128 0.4353 2.2062 0.0349 -1.1056 -0.2276 35 FE2 1s 0.0121 0.0053 -0.0465 -0.1731 0.0140 -0.0400 0.2200 0.0013 -0.0535 -0.0118 36 FE2 2px 0.0000 0.0023 -0.0003 0.0002 0.0324 0.0096 0.0005 -0.0004 0.0003 -0.0035 37 FE2 2px -0.0008 0.0254 -0.0043 0.0030 0.4738 0.1507 0.0097 -0.0230 0.0096 -0.0411 38 FE2 2px 0.0009 -0.0448 0.0055 -0.0033 -0.7352 -0.2450 -0.0166 0.0132 -0.0154 0.0991 39 FE2 2px 0.0004 0.2492 0.0096 -0.0212 1.4948 0.6942 0.0691 0.2772 0.0241 -0.5908 40 FE2 2px -0.0020 0.0594 -0.0063 -0.0105 -0.1158 0.0033 0.0442 -0.1007 0.0254 -0.1640 41 FE2 2pz 0.0007 -0.0015 -0.0490 -0.0122 -0.0006 0.0024 0.0148 -0.0013 -0.0115 0.0012 42 FE2 2pz 0.0136 -0.0174 -0.6037 -0.1550 -0.0071 0.0290 0.2724 -0.0246 -0.1922 0.0257 43 FE2 2pz -0.0078 0.0281 0.8440 0.2534 0.0131 -0.0548 -0.5167 0.0503 0.4282 -0.0476 44 FE2 2pz -0.0455 -0.1194 -1.3783 -1.5242 -0.0459 0.2696 2.1638 -0.1832 -2.2960 -0.0407 45 FE2 2pz 0.0080 -0.0583 -0.3797 -0.5806 -0.0698 0.2047 0.8320 0.0374 -0.1264 -0.1179 46 FE2 3d0 -0.0025 0.0082 -0.0013 0.0932 -0.0023 -0.0038 -0.0415 0.0103 0.1705 0.0054 47 FE2 3d0 0.0119 -0.0304 0.0305 -0.3690 -0.0003 0.0356 0.2429 -0.0422 -0.7043 -0.0366 48 FE2 3d0 -0.0761 -0.0368 -0.2047 -0.3494 -0.0313 0.1240 0.7059 -0.0392 0.2956 0.1149 49 FE2 3d1+ 0.0011 -0.0172 0.0034 0.0018 -0.1921 -0.1128 0.0105 -0.0124 0.0052 -0.0310 50 FE2 3d1+ -0.0041 0.0689 -0.0125 -0.0092 0.5923 0.3867 -0.0362 0.0880 -0.0206 0.1023 51 FE2 3d1+ 0.0310 0.1505 0.0502 -0.0364 -0.0602 -0.2184 0.0915 0.3356 0.0036 -0.6900 52 FE2 3d2+ -0.0011 -0.0298 -0.0015 0.0041 -0.0898 -0.0329 0.0039 0.0209 -0.0005 0.0073 53 FE2 3d2+ 0.0043 0.0852 0.0056 -0.0154 0.2677 0.1344 -0.0187 -0.0513 -0.0015 -0.0346 54 FE2 3d2+ -0.0317 -0.0010 -0.0536 0.0379 -0.0640 -0.1066 0.0752 0.2336 0.0157 -0.1584 55 FE2 4f0 0.5478 -0.0527 0.0051 -0.2559 -0.0057 0.0202 0.0424 -0.0008 0.0042 -0.0035 56 FE2 4f1+ -0.0027 0.1646 0.0011 -0.0033 0.0825 0.0337 0.0031 0.0692 -0.0030 -0.0360 57 FE2 4f2+ -0.0081 0.1163 -0.0056 -0.0077 0.0701 0.0319 0.0026 0.0440 -0.0017 -0.0236 58 FE2 4f3+ 0.6711 -0.0107 -0.0817 0.0188 0.0005 0.0026 0.0191 -0.0046 -0.0333 0.0060 59 H1 1s 0.0256 -0.0749 -0.0070 0.0336 0.0553 -0.0888 0.4315 -0.8281 0.4119 -0.3412 60 H1 1s -0.0320 0.1460 0.0463 -0.1349 -0.1550 0.5772 -0.1383 -0.6021 0.3898 0.8395 61 H23 1s 0.0530 0.0746 -0.0113 0.0158 -0.0895 0.2086 0.7452 0.8583 0.5902 0.5702 62 H23 1s -0.1058 -0.2037 0.0568 -0.0974 0.0795 -0.3397 0.4896 0.6270 0.7672 -0.9358 63 O1 1s 0.0036 -0.1274 -0.0676 0.2484 -0.1558 -0.4440 -0.0428 0.0826 0.1136 -0.4511 64 O1 1s -0.0275 -0.0593 -0.0350 0.2448 0.0275 -0.6896 0.1163 0.1006 0.0932 -1.1077 65 O1 2px 0.0291 -0.0239 0.0017 0.0485 -0.1232 0.0761 -0.0012 -0.2941 0.2230 0.1369 66 O1 2px -0.0513 0.0668 -0.0710 -0.0810 0.1411 0.1584 -0.2630 1.2280 -0.8321 -0.2252 67 O1 2px -0.0146 0.0379 -0.0611 0.0031 0.0067 0.4557 0.0710 0.3393 -0.2273 -0.4481 68 O1 2pz 0.0229 -0.0453 0.0117 -0.0923 -0.2148 -0.1140 -0.0518 -0.0919 0.1811 0.1288 69 O1 2pz -0.0853 0.1184 -0.0744 0.2140 0.7183 0.1677 0.3168 0.1696 -0.5548 -0.4682 70 O1 2pz -0.0508 0.1349 -0.4580 -0.0255 0.3158 0.1671 0.5922 -0.2056 0.1267 -0.5976 71 O1 3d0 -0.0481 -0.0261 -0.0623 0.1157 -0.1231 -0.0136 0.0007 -0.2927 0.2264 -0.0848 72 O1 3d1+ -0.0259 0.1672 0.1858 -0.2745 -0.3897 0.1134 -0.1942 0.0944 0.1197 -0.0098 73 O1 3d2+ 0.0880 -0.1644 0.0001 0.1450 -0.0081 -0.2567 -0.2531 0.4651 -0.1718 0.0246 74 O23 1s -0.0167 0.0751 -0.1549 0.4109 -0.0010 0.8228 -0.5474 0.0179 0.1544 0.1505 75 O23 1s -0.0981 -0.0634 -0.1030 0.3781 -0.3192 1.4295 -0.7225 0.0545 0.0127 0.5217 76 O23 2px -0.0307 -0.1196 0.0053 -0.0416 -0.0048 0.2061 -0.1464 -0.0753 -0.2274 -0.1794 77 O23 2px 0.0498 0.3517 0.0527 0.0257 -0.0788 -0.3296 0.5262 0.3797 0.7582 0.5794 78 O23 2px 0.0079 0.0756 0.0727 0.0231 -0.0287 -0.6315 -0.0311 0.3825 0.1183 0.2122 79 O23 2py -0.0362 0.0389 0.0081 -0.1049 -0.0936 -0.1621 -0.1023 -0.3493 -0.3319 0.3207 80 O23 2py 0.0324 -0.1585 0.0778 0.1300 0.0239 0.9179 0.5126 1.3632 1.1537 -0.7877 81 O23 2py -0.0084 0.0231 0.0728 -0.0578 0.0471 0.7993 -0.2661 0.0739 0.3594 -0.4026 82 O23 2pz 0.0534 0.0473 0.0274 -0.2001 0.2488 0.0085 -0.1104 0.1218 0.3675 -0.0883 83 O23 2pz -0.1965 -0.1479 -0.1674 0.4357 -0.8364 0.1919 0.4999 -0.2980 -1.1702 0.3963 84 O23 2pz 0.0399 -0.2143 -0.7151 -0.1498 -0.4105 0.0963 0.6870 0.1584 0.1105 0.7818 85 O23 3d2- 0.1643 0.4491 0.0074 0.1385 -0.0395 0.0662 -0.5217 -0.4508 -0.2165 -0.1371 86 O23 3d1- 0.0319 0.0238 -0.3373 0.4051 -0.4499 0.1968 0.2009 0.0144 -0.2386 0.0724 87 O23 3d0 -0.1033 0.0482 -0.1377 0.2516 0.1371 -0.0354 0.0355 0.3076 0.3908 0.2152 88 O23 3d1+ 0.0283 0.4249 -0.1891 0.2081 -0.0349 -0.0153 0.1685 0.0234 -0.1300 0.0106 89 O23 3d2+ -0.1014 0.2989 -0.0144 -0.1110 -0.1578 -0.1358 0.3189 0.1730 0.1300 0.0303 90 N12 1s -0.0157 0.0292 -0.0111 0.0322 0.0044 -0.0363 -0.0107 -0.0038 -0.0132 0.0168 91 N12 2px 0.0467 -0.0688 0.0338 -0.0494 -0.0184 -0.0191 -0.0663 0.0394 -0.0166 0.3015 92 N12 2px 0.0235 0.0810 -0.0332 -0.0476 0.0224 0.1739 0.0899 0.0624 -0.0710 -0.3437 93 N12 2py 0.0814 -0.1001 0.0582 -0.0922 -0.0042 0.0790 -0.1259 -0.0221 -0.0065 -0.1914 94 N12 2py 0.0864 -0.0811 0.0083 -0.0856 -0.0475 -0.2114 0.1931 0.0194 -0.1445 0.3255 95 N12 2pz 0.0701 -0.0706 0.0465 -0.0942 -0.0273 0.0838 0.1190 -0.0419 0.0400 0.0455 96 N12 2pz 0.0784 0.0112 0.0897 -0.0202 -0.0337 -0.0818 -0.0433 0.0606 0.0145 -0.1583 97 N3 1s -0.0102 -0.0265 -0.0058 0.0193 0.0003 0.0217 -0.0215 -0.0096 -0.0111 0.0104 98 N3 2px -0.0193 -0.0659 -0.0151 0.0200 -0.0521 0.1793 0.0337 0.0805 0.0017 -0.1820 99 N3 2px -0.0272 -0.0230 0.0134 0.0662 -0.0117 -0.1440 -0.0232 0.0826 0.0988 0.0572 100 N3 2pz 0.0615 0.1491 0.0366 -0.0775 0.0455 -0.1387 0.0663 0.0567 0.0220 -0.0697 101 N3 2pz 0.0379 -0.0102 0.0613 0.0022 0.0499 0.0756 -0.1295 -0.0269 -0.0343 0.0374 102 N45 1s -0.0025 0.0062 0.0409 0.0049 0.0078 0.0005 0.0294 0.0097 -0.0260 -0.0034 103 N45 2px 0.0034 -0.0010 -0.0089 0.0206 0.0546 0.0435 -0.0133 0.0265 -0.0416 -0.0045 104 N45 2px 0.0121 0.0553 0.4033 0.1513 -0.0748 -0.0455 0.0591 0.0598 0.0609 -0.1584 105 N45 2py 0.0064 -0.0132 -0.0139 0.0368 0.0000 0.0023 -0.0222 -0.0495 -0.0535 0.0205 106 N45 2py -0.0224 0.0181 0.6337 0.3086 0.1874 0.1246 0.0953 0.1146 0.1486 0.0167 107 N45 2pz -0.0034 0.0141 -0.0118 -0.0228 0.0096 0.0016 0.0507 0.0710 -0.2062 -0.0727 108 N45 2pz -0.0339 -0.0673 -0.5829 -0.2606 -0.1964 0.0109 0.0314 -0.0748 0.2149 0.1516 109 N6 1s -0.0011 -0.0079 0.0172 0.0007 -0.0141 0.0090 0.0104 -0.0118 -0.0138 0.0006 110 N6 2px -0.0024 -0.0194 0.0028 -0.0229 0.0167 0.0329 -0.0003 -0.0152 0.0415 -0.0046 111 N6 2px -0.0050 0.0159 -0.3778 -0.1552 0.1545 0.0505 -0.0413 0.1405 -0.0736 -0.1295 112 N6 2pz -0.0011 -0.0185 -0.0071 -0.0119 -0.0109 0.0010 0.0234 -0.0974 -0.1015 0.0845 113 N6 2pz -0.0069 0.0371 -0.2506 -0.1306 0.2225 -0.0284 0.0483 0.0531 0.0977 -0.0301 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.1294 -0.0950 0.0626 -0.0141 0.0319 0.0045 0.0276 -0.0413 -0.0321 0.0578 2 FE1 1s 0.7419 -0.5117 0.3237 -0.0820 0.1824 0.0207 0.1618 -0.2484 -0.1875 0.3540 3 FE1 1s -1.2311 0.6109 -0.2700 0.1349 -0.2650 -0.0231 -0.2193 0.3746 0.1959 -0.5454 4 FE1 1s 4.0092 -1.2106 -0.3947 -0.4797 0.9596 -0.6830 1.1473 -1.6712 -0.8824 2.2070 5 FE1 1s -0.2185 -0.1147 0.9711 -0.5068 -1.2330 -1.5982 -1.0867 1.1501 -0.2778 -0.8529 6 FE1 1s -0.0021 -0.2082 0.2629 -0.0707 -0.0393 -0.1988 -0.0365 0.0266 0.2741 -0.1714 7 FE1 2px 0.0010 0.0049 0.0039 0.0046 0.0014 -0.0007 0.0050 0.0004 0.0029 0.0025 8 FE1 2px 0.0291 0.1507 0.1063 0.0054 0.0147 0.0154 0.1080 -0.0930 -0.0565 -0.1020 9 FE1 2px -0.0535 -0.2362 -0.1559 0.0086 -0.0056 -0.0499 -0.2236 0.1611 0.1297 0.2241 10 FE1 2px -0.0374 -1.3160 -1.4360 -0.9603 -0.0662 0.6093 -0.1817 0.2621 -0.8804 -1.0619 11 FE1 2px 0.0311 0.2351 0.0995 -0.3255 0.0825 0.0550 -0.1859 -0.2222 -0.3558 -0.3480 12 FE1 2pz 0.0013 0.0013 -0.0019 -0.0003 -0.0001 0.0001 -0.0007 0.0001 0.0001 0.0010 13 FE1 2pz 0.0322 0.0335 -0.0766 0.0080 0.0069 -0.0854 0.0374 -0.0148 -0.0652 0.0263 14 FE1 2pz 0.0077 -0.0733 0.1347 -0.0217 -0.0115 0.1440 -0.0700 0.0230 0.1412 -0.0437 15 FE1 2pz -2.0659 0.0914 0.5417 0.2875 -0.1934 0.0380 0.0552 0.2975 -1.1402 -0.2596 16 FE1 2pz 0.2438 0.1524 -0.3754 0.1339 0.2952 0.5498 0.2569 -0.2864 -0.4311 0.3487 17 FE1 3d0 -0.0840 -0.0058 0.0260 0.0132 0.0067 0.0216 0.0039 -0.0009 0.0163 -0.0073 18 FE1 3d0 0.2433 -0.0256 -0.0335 -0.0523 -0.0375 -0.1290 -0.0052 0.0133 -0.0662 -0.0084 19 FE1 3d0 0.1802 -0.2274 0.3465 -0.0936 -0.0114 -0.0228 -0.1527 -0.1140 0.5552 0.3080 20 FE1 3d1+ -0.0059 -0.0559 -0.0489 -0.0724 -0.0858 0.0231 -0.0644 0.0444 -0.0114 0.0191 21 FE1 3d1+ 0.0317 0.4695 0.4477 0.4708 0.3889 -0.1604 0.4444 -0.2798 0.0948 -0.0695 22 FE1 3d1+ -0.1507 0.2499 0.4577 -0.2175 -0.9623 -0.1619 -0.6622 -0.4683 0.3658 0.6409 23 FE1 3d2+ -0.0196 0.0025 0.0321 0.0318 -0.0370 -0.0111 0.0573 -0.0079 0.0060 -0.0092 24 FE1 3d2+ 0.0556 -0.2470 -0.3583 -0.2958 0.1212 0.1001 -0.3695 0.1132 -0.0581 0.0362 25 FE1 3d2+ -0.3739 -0.5788 0.0161 -0.2080 -0.7283 0.0623 0.4210 -0.3507 0.0060 0.0676 26 FE1 4f0 0.1208 0.0201 -0.0545 -0.0047 0.0137 0.0295 0.0022 -0.0148 0.0034 0.0273 27 FE1 4f1+ 0.0075 -0.0008 -0.0191 -0.0264 0.0067 0.0111 -0.0012 -0.0059 -0.0177 -0.0292 28 FE1 4f2+ 0.0215 0.1011 0.0904 0.1018 0.0174 -0.0272 0.0187 -0.0013 0.0220 0.0216 29 FE1 4f3+ 0.1266 0.0201 -0.0582 -0.0073 0.0133 0.0232 -0.0054 -0.0081 0.0310 0.0138 30 FE2 1s -0.0048 0.0800 -0.0781 0.0182 0.0100 0.0652 0.0027 -0.0061 -0.0550 0.0411 31 FE2 1s -0.0275 0.4283 -0.4223 0.0989 0.0541 0.3561 0.0172 -0.0364 -0.3285 0.2454 32 FE2 1s 0.0520 -0.5520 0.5514 -0.1291 -0.0626 -0.4320 -0.0319 0.0564 0.4771 -0.3479 33 FE2 1s -0.7105 0.9369 -1.0531 0.3280 0.2864 0.6603 0.4179 -0.2584 -1.2730 0.4825 34 FE2 1s -0.2987 0.5354 -0.8818 0.4544 0.6129 1.4858 0.2667 -0.3243 1.2548 -0.1387 35 FE2 1s -0.0657 0.1887 -0.2474 0.0931 0.0638 0.2179 0.0741 -0.0319 -0.2696 0.1747 36 FE2 2px 0.0003 0.0035 0.0027 -0.0001 -0.0021 -0.0001 0.0015 0.0012 -0.0009 -0.0012 37 FE2 2px -0.0103 0.0369 0.0340 -0.0102 -0.0597 -0.0086 0.0239 -0.0643 0.0177 0.0089 38 FE2 2px 0.0138 -0.0838 -0.0691 0.0352 0.1217 0.0137 -0.0428 0.1161 -0.0286 -0.0096 39 FE2 2px -0.0389 0.4135 0.3310 -0.2257 -0.3593 -0.1441 -0.1601 -0.3249 0.3654 0.4069 40 FE2 2px -0.0398 -0.0370 0.0230 0.2381 0.0244 -0.1075 -0.0706 -0.1532 0.2217 0.2405 41 FE2 2pz 0.0024 0.0025 -0.0026 0.0003 0.0000 0.0009 -0.0002 0.0002 0.0008 -0.0007 42 FE2 2pz 0.0411 0.0605 -0.0582 0.0175 0.0029 0.0920 -0.0109 -0.0097 -0.0573 0.0630 43 FE2 2pz -0.0796 -0.1255 0.1271 -0.0337 -0.0026 -0.1642 0.0187 0.0213 0.1258 -0.1374 44 FE2 2pz -0.6495 0.5559 -0.4889 0.2583 0.0455 0.4338 0.1341 -0.0456 -0.7300 0.2389 45 FE2 2pz -0.4697 0.3550 -0.4811 0.2378 0.1483 0.3270 0.1807 -0.0875 -0.0681 0.1966 46 FE2 3d0 -0.0284 0.0327 -0.0447 0.0070 0.0069 0.0131 0.0034 -0.0041 -0.0122 0.0171 47 FE2 3d0 -0.0032 -0.1152 0.1897 -0.0093 -0.0303 -0.0458 -0.0005 0.0213 -0.0186 -0.0555 48 FE2 3d0 -0.7178 0.8393 -0.9440 0.1648 -0.0241 0.0632 -0.0424 0.0505 -0.2294 -0.0571 49 FE2 3d1+ -0.0015 0.0136 0.0153 0.0316 -0.0725 0.0042 0.0161 -0.0274 0.0065 0.0005 50 FE2 3d1+ 0.0000 -0.0770 -0.0847 -0.1259 0.3162 -0.0264 -0.1547 0.0907 -0.0220 0.0156 51 FE2 3d1+ -0.0101 0.4715 0.4521 0.0165 -1.4290 0.0030 0.1697 -0.0492 0.0392 0.0509 52 FE2 3d2+ -0.0001 0.0427 0.0283 -0.0835 0.0701 -0.0029 0.0436 0.0095 0.0211 0.0180 53 FE2 3d2+ 0.0005 -0.1814 -0.1292 0.3010 -0.2589 0.0108 -0.1995 0.0131 -0.0963 -0.0723 54 FE2 3d2+ 0.0272 0.4914 0.2985 -0.6952 0.8465 -0.0387 0.4192 -0.3362 0.3082 0.1638 55 FE2 4f0 -0.0663 0.0250 -0.0167 0.0109 -0.0033 -0.0006 0.0001 0.0061 -0.0104 -0.0065 56 FE2 4f1+ 0.0019 0.0155 0.0030 -0.0260 -0.0342 0.0065 -0.0127 -0.0124 -0.0024 -0.0042 57 FE2 4f2+ 0.0002 0.0165 0.0044 -0.0452 -0.0158 0.0061 0.0093 0.0145 -0.0100 -0.0108 58 FE2 4f3+ 0.0195 0.0018 -0.0021 -0.0027 -0.0035 -0.0003 -0.0066 0.0022 0.0088 -0.0039 59 H1 1s 0.3736 -0.1777 -0.1202 -0.4529 -0.3448 -0.1747 0.1837 -0.0086 -0.0509 -0.1558 60 H1 1s -0.3166 0.4950 1.5245 0.9244 0.1401 0.9505 0.4648 -0.1044 0.1216 -0.1962 61 H23 1s 0.8251 0.0437 0.1533 0.3344 0.0480 -0.6693 -0.2009 0.1705 -0.0037 -0.0424 62 H23 1s -1.2660 -1.5169 0.8269 -0.6908 0.0699 2.0883 -1.1849 0.6668 0.1078 -0.2979 63 O1 1s -0.5912 0.1932 0.1899 0.2851 0.3865 -0.6726 -0.2894 -0.0931 0.2819 0.2140 64 O1 1s -1.1950 0.4984 0.5364 0.6552 0.8049 -1.4523 -0.6935 -0.1846 0.6039 0.5423 65 O1 2px -0.0638 0.0805 0.3955 0.1871 -0.0139 0.1546 0.1967 -0.0563 -0.0039 -0.0618 66 O1 2px 0.4201 -0.4500 -1.6496 -0.7246 0.0575 -0.3181 -0.8198 0.2489 -0.0757 0.3109 67 O1 2px 0.2974 -0.2150 -0.4915 0.1922 0.2652 -0.1128 -0.0535 0.0122 -0.2589 0.4761 68 O1 2pz -0.0422 -0.1290 -0.2546 0.1297 0.0804 0.0582 -0.0254 0.0614 0.2004 0.0839 69 O1 2pz 0.0094 0.5935 0.8679 -0.1682 -0.2490 -0.2319 0.1724 -0.2152 -0.5489 -0.2110 70 O1 2pz -0.0626 -0.0114 -0.4326 0.6908 1.0307 0.3371 0.0645 0.3466 1.9057 0.8407 71 O1 3d0 0.2034 -0.0443 -0.0178 -0.0351 -0.1054 -0.0151 0.0323 0.0959 0.0190 -0.0534 72 O1 3d1+ 0.0693 -0.1204 -0.0328 -0.1674 -0.0108 -0.0050 -0.0515 -0.0105 -0.0817 -0.0587 73 O1 3d2+ -0.2196 0.1299 0.0468 0.2215 0.1121 -0.0166 0.0041 0.0299 0.0169 -0.0401 74 O23 1s -1.0286 -0.1219 -0.2779 -0.2577 -0.4512 -0.5839 0.6463 -0.0571 -0.1306 -0.5364 75 O23 1s -2.1095 -0.3572 -0.5667 -0.5620 -1.0314 -1.1257 1.3893 -0.0040 -0.5397 -1.2764 76 O23 2px 0.2494 0.1921 -0.1923 0.3175 -0.2196 -0.0814 0.2483 0.2418 -0.0433 -0.0537 77 O23 2px -0.9051 -0.7032 0.6640 -0.8221 0.5051 0.2331 -0.8913 -0.5340 0.1166 0.0563 78 O23 2px -0.2490 -0.2861 0.3362 0.5699 -0.3440 0.0538 0.2716 1.3108 0.5967 -0.0645 79 O23 2py 0.1803 0.3892 -0.1717 -0.0218 0.0740 -0.3118 0.1753 -0.3148 0.0792 0.1058 80 O23 2py -0.9063 -1.4965 0.5184 -0.1420 -0.3684 0.9375 -0.8376 1.2967 -0.4106 -0.6915 81 O23 2py -0.3758 -0.0925 0.1165 -0.1212 -0.1579 0.1612 -1.1425 0.4114 0.3918 -0.7925 82 O23 2pz 0.0094 0.4004 -0.0977 -0.0892 -0.0006 0.1366 0.0008 -0.0302 0.1114 -0.2427 83 O23 2pz -0.2478 -1.1534 0.0275 0.0984 -0.0499 -0.3043 -0.1563 0.2042 -0.4729 0.6506 84 O23 2pz -0.0268 0.7789 -0.4024 -0.4320 -0.5375 1.4577 -0.3151 -0.2543 0.9579 -1.6858 85 O23 3d2- -0.3938 0.0491 -0.0754 -0.0702 0.0113 0.0503 -0.0527 -0.0267 0.0957 0.0618 86 O23 3d1- -0.0504 0.1146 -0.1894 -0.1327 0.0371 0.1577 -0.1267 0.0298 -0.0440 -0.0876 87 O23 3d0 0.3545 -0.0239 0.0470 -0.0358 0.0116 -0.1122 -0.1238 -0.0187 0.1041 -0.0238 88 O23 3d1+ -0.0651 0.0342 -0.0853 -0.0040 -0.1567 0.0784 -0.0210 0.0816 -0.0630 -0.0841 89 O23 3d2+ 0.2413 0.0611 0.1607 0.2310 0.1789 -0.1182 -0.0605 -0.0259 0.0828 0.1469 90 N12 1s -0.0015 0.0066 0.0249 -0.0116 -0.0101 0.0017 -0.0181 0.0134 0.0239 -0.0088 91 N12 2px 0.0887 -0.2699 -0.3096 -0.1024 -0.2002 0.2571 0.3519 0.0046 -0.0535 -0.0275 92 N12 2px 0.1672 -0.0776 0.0215 0.1244 0.1674 0.0972 0.5321 0.0227 -0.2855 -0.2892 93 N12 2py 0.3320 0.2433 -0.0818 0.0803 0.2317 0.1893 -0.2349 -0.0736 -0.0552 0.1244 94 N12 2py 0.0309 -0.3435 0.1530 -0.0925 -0.0352 0.0085 0.0158 -0.4459 -0.0508 0.3725 95 N12 2pz -0.2934 0.0191 0.2021 -0.0308 -0.1667 -0.3026 -0.1234 0.1595 0.1155 -0.0958 96 N12 2pz -0.1911 -0.0689 -0.0770 0.0292 0.1104 -0.1889 0.2679 0.2377 -0.0027 -0.2950 97 N3 1s 0.0127 -0.0059 -0.0045 -0.0049 -0.0184 0.0168 -0.0240 0.0190 -0.0087 -0.0104 98 N3 2px -0.0676 -0.1544 -0.1112 0.0704 0.1852 -0.0281 0.2907 -0.2607 0.1535 -0.1480 99 N3 2px -0.1565 -0.0744 -0.2271 0.0946 0.0521 0.0206 0.3029 -0.2545 0.1368 -0.2666 100 N3 2pz -0.0094 -0.0498 -0.0640 0.0493 0.1097 0.0067 0.2005 -0.1199 0.0640 -0.1004 101 N3 2pz -0.0098 0.0054 -0.0171 -0.0403 -0.0780 -0.0459 -0.1069 -0.2644 0.1074 0.1024 102 N45 1s -0.0175 0.0249 0.0021 -0.0016 -0.0046 0.0079 0.0046 -0.0054 0.0086 -0.0160 103 N45 2px 0.0807 0.0747 0.1358 -0.2942 0.1010 0.0523 0.3387 0.3926 0.4946 0.2954 104 N45 2px -0.0366 0.1872 -0.0326 0.0253 -0.5259 0.0951 0.3252 0.5333 0.2144 0.2745 105 N45 2py 0.1150 -0.1681 0.0307 0.1922 -0.1779 0.0335 -0.3018 -0.3800 0.3172 -0.3091 106 N45 2py -0.0742 0.3646 -0.1569 -0.2185 0.2331 0.0839 -0.0458 -0.4938 0.1334 -0.1210 107 N45 2pz 0.1339 -0.0053 0.1625 -0.0633 -0.2634 0.1097 -0.0028 -0.1801 0.5879 -0.0775 108 N45 2pz 0.0672 0.0955 -0.3016 0.0092 0.2448 0.1715 -0.1781 -0.1504 0.7524 -0.2067 109 N6 1s -0.0091 -0.0066 -0.0112 0.0047 -0.0029 0.0024 -0.0112 -0.0005 0.0071 0.0069 110 N6 2px -0.0665 0.0384 -0.0766 0.0757 -0.1306 0.0205 -0.0151 -0.1726 -0.0701 0.2974 111 N6 2px 0.0779 0.0863 0.2237 -0.2093 -0.0888 0.0285 0.1685 -0.1464 0.1260 0.1726 112 N6 2pz 0.0429 -0.1310 0.0177 0.0175 0.2759 -0.0513 -0.0827 0.2089 0.0004 -0.3646 113 N6 2pz 0.0186 0.1326 -0.0164 -0.0225 -0.1508 0.0407 0.0224 0.2150 0.1363 -0.3906 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 1 FE1 1s -0.0577 -0.1466 0.0674 -0.0059 0.0045 -0.0053 0.0004 -0.0051 -0.0032 -0.0040 2 FE1 1s -0.3673 -0.9366 0.4417 -0.0379 0.0343 -0.0382 -0.0006 -0.0434 -0.0421 -0.0089 3 FE1 1s 0.6716 1.5860 -0.9828 0.0682 -0.0637 0.0804 0.0221 0.0732 -0.0155 0.0113 4 FE1 1s -2.5679 -6.7070 2.6815 -0.2026 0.6479 0.0631 0.7276 0.8420 0.9854 -0.1736 5 FE1 1s 1.5020 4.3824 1.1380 -0.9634 1.4283 -4.2434 8.7733 -4.8451 5.3249 0.3967 6 FE1 1s -0.0703 -0.1223 0.2444 -0.0556 0.1260 -0.3626 0.3848 -0.4053 0.8844 0.3524 7 FE1 2px -0.0048 0.0022 -0.0008 0.0041 -0.0067 -0.0049 0.0016 0.0006 0.0014 0.0199 8 FE1 2px 0.0861 -0.0240 0.0242 -0.0610 0.0392 0.0298 -0.0099 -0.0071 0.0011 0.0012 9 FE1 2px -0.1822 0.0558 -0.0449 0.1807 -0.1041 -0.1230 0.0268 0.0522 -0.0095 0.0129 10 FE1 2px 1.4361 -0.5517 0.0883 -2.4462 0.7627 1.5998 -0.2628 -0.8725 0.2372 0.1809 11 FE1 2px 0.3700 -0.1469 -0.0281 -0.5334 -0.0495 -0.1517 -0.0872 0.0485 -0.0103 -0.4923 12 FE1 2pz -0.0021 -0.0039 0.0038 -0.0001 0.0037 -0.0020 0.0006 0.0064 0.0381 -0.0298 13 FE1 2pz 0.0325 0.0145 -0.1059 0.0005 -0.0252 0.0238 0.0214 -0.0105 -0.1187 0.0162 14 FE1 2pz -0.0922 -0.0715 0.2958 -0.0050 0.0580 -0.0707 -0.0531 -0.0012 0.3203 -0.0545 15 FE1 2pz 1.6189 2.8769 -3.3560 0.0326 -0.5660 0.4721 0.2295 -0.1624 -3.6366 -0.0828 16 FE1 2pz -0.0378 -0.4275 -0.8819 0.1520 -0.3644 1.2248 -1.3684 1.5941 -2.1059 -0.2477 17 FE1 3d0 -0.0102 -0.0291 0.0222 0.0032 0.0033 -0.0194 -0.0498 -0.0386 0.0313 0.0138 18 FE1 3d0 0.1003 0.2105 -0.2013 -0.0187 -0.0029 0.1087 0.3271 0.2149 -0.1317 -0.0489 19 FE1 3d0 -0.9890 -1.7721 1.5962 0.2427 0.3242 -1.1973 -2.8317 -1.6688 2.9618 -0.6008 20 FE1 3d1+ -0.0094 -0.0124 -0.0085 0.0200 0.0510 0.0274 0.0008 -0.0046 -0.0090 -0.0113 21 FE1 3d1+ 0.0202 0.0618 0.0485 0.1249 -0.3330 -0.2625 -0.0045 0.0596 0.0430 0.1122 22 FE1 3d1+ -0.7824 0.4123 0.1237 1.5673 1.9839 -1.4490 -0.0371 1.2666 -0.6058 -0.0696 23 FE1 3d2+ 0.0106 -0.0023 0.0169 0.0680 0.0549 -0.0161 -0.0037 0.0117 -0.0095 0.0091 24 FE1 3d2+ -0.0298 -0.0098 -0.0924 -0.5140 -0.2718 0.2031 0.0271 -0.1032 0.0582 -0.0879 25 FE1 3d2+ 0.0845 0.1244 0.1021 0.6781 3.1820 0.9069 -0.3493 -0.4440 -0.3527 0.3368 26 FE1 4f0 -0.0475 -0.0816 0.1024 -0.0023 -0.0020 0.0147 -0.0033 0.0249 -0.0041 0.0008 27 FE1 4f1+ 0.0212 -0.0040 0.0024 -0.0032 -0.0164 0.0022 -0.0019 -0.0081 0.0050 0.0119 28 FE1 4f2+ -0.0060 0.0039 0.0063 0.0841 -0.0339 -0.0669 0.0079 0.0380 -0.0069 -0.0049 29 FE1 4f3+ -0.0554 -0.0873 0.1331 -0.0053 0.0029 -0.0079 0.0028 -0.0070 0.0241 0.0054 30 FE2 1s -0.0094 -0.0210 0.0247 -0.0054 0.0111 -0.0252 0.0618 -0.0307 -0.0099 0.0019 31 FE2 1s -0.0549 -0.1284 0.1443 -0.0355 0.0835 -0.1859 0.4767 -0.2357 -0.0610 -0.0106 32 FE2 1s 0.0622 0.1487 -0.2012 0.0505 -0.1074 0.2625 -0.6723 0.3549 0.1427 0.0162 33 FE2 1s 0.5169 -0.0018 -2.1213 -0.1655 0.3286 0.3465 3.7543 0.8084 -1.4314 0.3145 34 FE2 1s -0.9407 -1.7013 -0.0133 1.0250 -1.9668 4.1532 -11.0222 4.3224 -5.1136 -0.3288 35 FE2 1s 0.0614 0.0678 -0.2558 0.0647 -0.1043 0.3255 -0.2606 0.3121 -0.8817 -0.2203 36 FE2 2px 0.0081 -0.0034 0.0019 -0.0002 0.0047 -0.0030 -0.0025 0.0008 0.0000 0.0093 37 FE2 2px -0.2415 0.0760 -0.0324 0.0112 -0.0490 -0.0013 0.0167 0.0057 0.0004 -0.0046 38 FE2 2px 0.4822 -0.1494 0.0649 -0.0257 0.1106 0.0094 -0.0377 -0.0148 0.0001 0.0210 39 FE2 2px -1.8781 0.6197 -0.2366 0.4462 -0.5688 -0.4317 0.2415 0.3116 -0.0744 -0.0442 40 FE2 2px -0.6688 0.2466 -0.0973 -0.2338 -0.4084 -0.1328 0.0543 0.1140 0.0533 0.2616 41 FE2 2pz -0.0001 -0.0002 -0.0009 -0.0012 0.0045 -0.0072 0.0281 -0.0067 0.0230 0.0166 42 FE2 2pz -0.0346 -0.0087 0.1375 0.0093 -0.0368 0.0299 -0.1731 0.0083 -0.0767 -0.0115 43 FE2 2pz 0.0778 0.0212 -0.3234 -0.0177 0.0828 -0.0532 0.4006 0.0064 0.2005 0.0414 44 FE2 2pz 0.3698 0.7800 -0.7568 0.1020 -0.5521 0.9559 -1.3062 0.8632 -2.5859 -0.0723 45 FE2 2pz -0.1105 -0.1838 0.0286 0.3069 -0.5635 0.9903 -2.7443 0.6595 -2.2196 0.0753 46 FE2 3d0 -0.0156 -0.0282 0.0285 -0.0022 0.0027 -0.0209 0.0004 -0.0327 -0.0367 -0.0185 47 FE2 3d0 0.1231 0.2096 -0.2599 0.0193 -0.0219 0.1410 0.0000 0.2080 0.1474 0.0909 48 FE2 3d0 0.1724 0.5516 0.2831 -0.1895 -0.2275 -0.8064 0.2987 -1.7458 -3.0752 -0.3138 49 FE2 3d1+ -0.0532 0.0141 -0.0073 -0.0249 0.0108 -0.0172 -0.0015 0.0093 -0.0070 0.0065 50 FE2 3d1+ 0.2865 -0.0785 0.0411 0.1468 -0.0744 0.0557 0.0101 -0.0274 0.0298 -0.0365 51 FE2 3d1+ -1.8746 0.5290 -0.1880 -0.2666 0.5514 -1.2455 -0.0309 0.9186 -0.2602 0.1261 52 FE2 3d2+ -0.0210 0.0167 -0.0005 0.0618 -0.0184 0.0478 0.0106 -0.0373 0.0052 0.0019 53 FE2 3d2+ 0.1099 -0.0775 0.0064 -0.3020 0.0984 -0.2686 -0.0564 0.2091 -0.0333 -0.0089 54 FE2 3d2+ -0.3622 0.1931 -0.0706 1.2057 -1.0719 1.5425 0.3126 -1.1614 0.2815 -0.0631 55 FE2 4f0 0.0202 0.0382 -0.0314 0.0002 -0.0050 -0.0044 0.0049 -0.0179 -0.0366 0.0010 56 FE2 4f1+ -0.0176 0.0044 -0.0012 0.0157 0.0004 -0.0075 0.0022 0.0056 -0.0032 0.0014 57 FE2 4f2+ -0.0202 0.0015 -0.0033 -0.0139 -0.0089 -0.0005 0.0009 -0.0006 0.0029 -0.0033 58 FE2 4f3+ -0.0056 0.0041 0.0351 -0.0013 -0.0052 -0.0073 -0.0193 -0.0165 -0.0087 -0.0011 59 H1 1s 0.1330 0.2965 -0.1698 0.1986 0.2006 0.3121 0.1265 0.0287 -0.0110 0.3108 60 H1 1s -0.2253 0.6946 -0.1677 -0.1933 -0.5169 -0.2512 -0.2264 0.0326 0.0067 -1.1067 61 H23 1s 0.3058 0.5616 -0.4100 -0.1854 -0.2489 0.0260 0.2690 0.4580 0.0075 -0.1038 62 H23 1s 0.6597 0.9435 -0.0562 0.2416 0.2078 0.1771 -0.5023 -0.3802 -0.0319 0.7639 63 O1 1s 0.4470 -0.1126 -0.6943 0.5603 -0.2015 -0.7883 -0.0876 0.4043 0.0030 -0.0932 64 O1 1s 1.0580 0.0622 -1.6727 1.6237 -0.5881 -1.9473 -0.0605 1.2036 -0.0844 -0.0383 65 O1 2px 0.0496 0.1740 -0.1829 0.0650 0.0183 0.0471 0.0503 0.0399 -0.0340 0.0197 66 O1 2px -0.3909 -1.1660 1.1155 -0.6187 -0.0073 -0.0271 -0.2932 -0.3643 0.2499 -0.0713 67 O1 2px 0.1263 -1.3083 0.0537 0.2048 0.1292 -0.3422 0.3284 0.2492 -0.1045 0.9253 68 O1 2pz -0.0443 -0.0604 -0.0560 -0.1036 0.0358 0.1353 0.0123 0.0181 0.0088 0.0292 69 O1 2pz 0.0180 0.3850 0.0700 0.5483 -0.2506 -0.6822 -0.0313 -0.0123 -0.0565 -0.1256 70 O1 2pz -1.8360 -0.6104 -0.0836 -0.0744 -2.0587 1.7840 -1.8257 0.2428 1.4211 0.2297 71 O1 3d0 0.0436 0.0204 0.1178 -0.0336 -0.0341 -0.0238 0.0141 -0.0354 0.0251 0.0076 72 O1 3d1+ 0.0804 -0.1319 0.0325 -0.0912 0.0382 0.0144 0.0193 -0.0491 0.0371 -0.0130 73 O1 3d2+ 0.0324 0.0242 0.0123 -0.0606 -0.0788 -0.0772 0.0091 -0.0250 -0.0140 0.0101 74 O23 1s -0.0689 -0.0594 -1.6790 -0.4165 0.4363 0.6409 -0.2594 -0.5010 0.1869 -0.1840 75 O23 1s 0.1494 0.3922 -4.0739 -1.2782 1.0171 1.9107 -0.4357 -1.0667 0.3559 -0.4527 76 O23 2px -0.0828 -0.1934 0.1912 0.0795 0.0113 0.0875 -0.0348 -0.1314 0.0414 -0.0387 77 O23 2px 0.5876 1.1639 -1.1858 -0.1666 0.1354 -0.0856 0.2332 0.5271 -0.2701 0.1864 78 O23 2px 1.0282 0.8546 0.3711 2.8473 1.5196 1.5611 -0.2149 -1.0440 -0.0402 0.7212 79 O23 2py -0.1794 -0.2192 0.3150 0.0124 0.0342 -0.1167 -0.0977 -0.0567 0.0245 0.0281 80 O23 2py 1.1082 1.5750 -2.0487 -0.5010 -0.2783 0.7854 0.5342 0.3021 -0.2268 -0.0612 81 O23 2py 0.6865 1.8613 0.0932 -1.3419 -1.3960 -1.0474 -0.4836 0.6900 0.1839 0.9806 82 O23 2pz -0.0496 -0.2140 -0.0513 0.1303 -0.0303 -0.0105 0.0192 0.1913 0.0060 0.0245 83 O23 2pz 0.4390 0.8452 -0.0441 -0.6024 0.2279 0.1805 -0.1165 -0.8539 -0.0261 -0.1238 84 O23 2pz 0.1924 -2.7018 0.9125 0.9459 1.7055 0.4031 -4.7951 2.9986 1.6757 -0.0378 85 O23 3d2- 0.0238 0.0766 0.0179 0.2134 0.0650 -0.0274 0.0385 -0.0684 -0.0679 0.0041 86 O23 3d1- 0.1918 0.1083 -0.0319 -0.0038 -0.0547 0.1365 -0.0410 0.0101 -0.0522 -0.0350 87 O23 3d0 -0.0528 0.1395 0.2253 0.0082 0.0216 -0.0392 0.0378 -0.0540 0.0275 -0.0070 88 O23 3d1+ -0.0138 0.0679 -0.0365 -0.1263 0.0913 -0.0467 -0.0670 0.0788 -0.0501 0.0018 89 O23 3d2+ 0.0590 -0.0275 0.0130 0.2716 -0.0181 -0.0683 -0.0008 0.0777 0.0095 0.0042 90 N12 1s -0.0167 0.0673 0.0546 0.0059 -0.0055 -0.0831 -0.0117 0.0466 0.2011 -0.5911 91 N12 2px 0.0302 0.0583 -0.1513 0.3948 -0.5162 -0.4570 -0.0134 0.1038 0.0576 -0.0226 92 N12 2px 0.3059 -0.4581 0.0627 0.0285 -1.1113 -0.5379 -0.3941 -0.1684 0.2594 -0.1739 93 N12 2py -0.0203 0.2142 -0.2694 -0.1575 0.4041 -0.0163 -0.1758 -0.1622 0.0475 -0.0434 94 N12 2py -0.3384 -0.2674 0.0135 -0.0268 1.1079 -0.0061 -0.8304 -0.4936 0.0628 0.0621 95 N12 2pz -0.0081 -0.2228 0.3904 -0.0711 -0.1441 0.3130 0.3397 0.2683 -0.1178 -0.2449 96 N12 2pz 0.1980 -0.1840 0.1242 -0.3879 -0.5148 0.9214 0.5868 0.3625 -0.7222 0.6084 97 N3 1s 0.0269 0.0162 0.0124 -0.0207 0.0012 0.0613 -0.0137 -0.0503 0.1071 -0.6059 98 N3 2px 0.0245 0.1966 0.2455 -0.0172 0.2119 -0.0512 0.0646 0.1894 0.0304 -0.2508 99 N3 2px 0.1745 0.3895 0.0594 -0.0992 0.3788 0.0976 0.3149 0.2003 -0.1304 0.6153 100 N3 2pz 0.0399 0.0919 0.1017 -0.0104 0.0881 0.0361 0.0279 0.0269 0.0601 -0.2400 101 N3 2pz -0.1384 0.1554 0.0134 0.2193 0.2826 -0.1714 0.2645 0.6892 -0.6398 0.3298 102 N45 1s 0.0382 0.0116 0.0343 0.0028 -0.0446 0.0528 -0.2210 0.0363 -0.1300 0.0738 103 N45 2px 0.2523 -0.0710 -0.0540 -0.2510 0.1566 -0.2167 -0.0487 0.0749 -0.1696 -0.0447 104 N45 2px -0.1380 0.0415 -0.0267 -0.6320 0.4924 -0.8801 0.2762 0.1386 -0.3407 0.0514 105 N45 2py 0.0747 -0.1683 -0.1067 0.0388 -0.1349 0.0679 0.0517 -0.2143 -0.0378 -0.0438 106 N45 2py 0.0548 0.0073 -0.0038 0.4353 -0.4231 0.2866 0.7651 -1.0386 -0.3873 -0.0405 107 N45 2pz 0.1716 -0.1325 -0.1622 -0.1032 -0.0427 -0.0744 0.1970 -0.3128 -0.2182 -0.1034 108 N45 2pz 0.3323 -0.3495 0.1077 -0.0731 -0.3329 0.1002 -0.3799 -0.5137 -0.7067 -0.0681 109 N6 1s -0.0339 0.0274 0.0079 0.0079 -0.0274 0.0323 -0.1075 0.0377 -0.0529 -0.0663 110 N6 2px 0.2402 0.0320 0.0722 -0.0672 -0.0730 0.0791 -0.0043 0.0252 0.0956 -0.0013 111 N6 2px -0.0678 0.0552 -0.0320 0.2033 -0.2189 0.4273 -0.3000 0.1432 0.2807 0.0109 112 N6 2pz -0.1860 -0.0391 -0.0707 0.0565 0.1015 -0.1619 0.0653 -0.0423 -0.1695 0.0223 113 N6 2pz -0.5265 -0.0411 0.0175 0.0068 0.2000 -0.3567 -0.2100 0.0054 -0.4353 -0.1248 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0020 0.0010 0.0041 -0.0023 -0.0032 -0.0042 -0.0105 0.0018 0.0055 0.0118 2 FE1 1s -0.0039 -0.0050 -0.0185 0.0125 -0.0171 -0.0457 0.0498 0.0165 -0.0208 -0.0263 3 FE1 1s 0.0115 0.0122 0.0206 -0.0255 0.0373 0.1043 -0.1263 -0.0407 0.0542 0.0639 4 FE1 1s 0.2814 0.1263 1.6267 -0.2496 -0.5233 -0.9116 0.4236 0.3832 -0.3139 -1.8483 5 FE1 1s -0.4835 0.2726 1.9150 -0.6163 0.5937 1.3299 -0.4839 0.2646 0.3579 -3.1464 6 FE1 1s -0.3734 -0.1923 -0.6178 0.1464 0.3440 0.3232 0.3781 0.0329 -0.0228 0.2787 7 FE1 2px 0.0184 0.0213 -0.0041 0.0063 0.0242 -0.0213 0.0060 0.0261 0.0497 -0.0019 8 FE1 2px 0.0000 0.0073 0.0006 0.0032 -0.0021 0.0010 0.0008 0.0030 0.0150 0.0012 9 FE1 2px 0.0237 0.0019 -0.0102 0.0018 0.0455 -0.0370 -0.0007 0.0374 0.0313 -0.0069 10 FE1 2px -0.2896 0.2010 0.2197 0.3046 -0.5133 0.3579 0.1031 -0.4248 -0.0644 0.1072 11 FE1 2px -0.6846 -0.4890 -0.0142 -0.3033 0.0122 0.1363 -0.1872 0.3434 -0.1553 -0.1411 12 FE1 2pz 0.0119 0.0136 0.0399 -0.0142 -0.0146 -0.0186 -0.0292 0.0215 -0.0026 -0.0279 13 FE1 2pz -0.0004 -0.0079 -0.0048 -0.0026 0.0029 0.0066 -0.0157 0.0056 0.0010 -0.0077 14 FE1 2pz 0.0060 0.0316 0.0554 -0.0060 -0.0275 -0.0407 0.0167 0.0094 -0.0068 -0.0114 15 FE1 2pz 0.2164 -0.2345 -0.8328 0.0334 0.4405 0.5006 -0.2525 -0.0162 -0.0028 0.0939 16 FE1 2pz 0.7891 0.2421 1.3175 -0.3432 -0.3649 -0.4131 -0.5118 -0.0144 0.0222 0.2397 17 FE1 3d0 -0.0078 -0.0068 -0.0012 -0.0016 -0.0028 0.0045 -0.0028 -0.0029 -0.0002 -0.0002 18 FE1 3d0 0.0395 0.0258 0.0259 0.0046 0.0219 -0.0212 0.0374 0.0221 -0.0069 0.0153 19 FE1 3d0 -0.4097 0.1546 -0.4305 -0.1000 -0.5865 0.1906 -1.7525 -0.4841 0.4423 -0.0189 20 FE1 3d1+ -0.0139 -0.0130 0.0033 0.0074 0.0076 -0.0056 -0.0052 -0.0008 0.0001 -0.0006 21 FE1 3d1+ 0.0940 0.1026 -0.0237 -0.0454 -0.0264 0.0143 0.0685 0.0490 0.0045 0.0064 22 FE1 3d1+ -0.2144 -0.2674 -0.0213 0.2866 0.5541 -0.4890 0.1986 -0.9191 0.8749 -0.1276 23 FE1 3d2+ 0.0179 0.0074 -0.0059 -0.0023 0.0013 -0.0006 0.0075 0.0036 0.0094 0.0004 24 FE1 3d2+ -0.1097 -0.0604 0.0359 0.0223 -0.0169 0.0160 -0.0838 -0.0113 -0.0848 -0.0008 25 FE1 3d2+ -0.0816 0.2095 -0.0163 -0.1041 -0.4433 0.3771 0.5371 -1.6098 0.3293 -0.0454 26 FE1 4f0 0.0024 0.0017 0.0117 -0.0007 -0.0028 -0.0087 0.0076 0.0034 -0.0008 -0.0083 27 FE1 4f1+ -0.0095 0.0151 0.0028 0.0056 -0.0074 0.0049 0.0018 -0.0077 0.0057 -0.0004 28 FE1 4f2+ 0.0043 -0.0032 -0.0024 0.0006 0.0133 -0.0107 -0.0054 0.0069 0.0058 -0.0015 29 FE1 4f3+ -0.0046 0.0005 0.0034 0.0017 -0.0017 -0.0032 0.0049 -0.0011 0.0006 0.0041 30 FE2 1s 0.0015 0.0001 0.0069 -0.0015 -0.0066 -0.0091 0.0028 0.0004 -0.0017 0.0169 31 FE2 1s 0.0001 0.0029 0.0222 -0.0012 0.0226 0.0308 0.0038 0.0069 -0.0067 -0.0745 32 FE2 1s -0.0066 -0.0053 -0.0541 0.0043 -0.0426 -0.0559 -0.0091 -0.0149 0.0137 0.1614 33 FE2 1s 0.2452 -0.0355 0.8096 -0.0513 0.2841 -0.1259 0.9748 0.3808 -0.3029 -1.3723 34 FE2 1s 0.6331 -0.1444 -1.0039 0.2549 -1.3330 -1.8392 -0.3056 -0.3515 -0.1396 2.2478 35 FE2 1s 0.2196 0.0582 0.0540 0.0098 -0.1973 -0.1883 -0.2157 -0.0876 -0.0066 0.2221 36 FE2 2px 0.0189 0.0083 -0.0069 0.0044 0.0116 -0.0088 -0.0069 0.0021 -0.0366 0.0011 37 FE2 2px -0.0130 -0.0007 0.0007 -0.0041 0.0038 -0.0033 -0.0010 -0.0019 -0.0044 -0.0004 38 FE2 2px 0.0492 0.0098 -0.0071 0.0215 -0.0001 0.0012 -0.0055 0.0062 -0.0351 0.0033 39 FE2 2px -0.1576 0.0781 0.0060 -0.0593 0.2474 -0.2269 -0.0759 -0.0178 0.4000 -0.0269 40 FE2 2px 0.3772 0.1383 0.0616 0.6819 0.0504 -0.0746 -0.1854 -0.2176 -0.6088 0.0137 41 FE2 2pz -0.0139 -0.0079 -0.0364 0.0092 0.0188 0.0172 0.0316 0.0059 -0.0094 0.0062 42 FE2 2pz 0.0092 0.0043 0.0172 -0.0016 0.0018 0.0009 0.0028 0.0002 0.0003 0.0058 43 FE2 2pz -0.0353 -0.0171 -0.0799 0.0134 0.0189 0.0183 0.0290 0.0075 -0.0122 -0.0078 44 FE2 2pz 0.3705 0.0004 0.3634 -0.0618 0.0147 -0.2079 0.2262 0.0796 -0.0406 -0.3223 45 FE2 2pz 0.1130 -0.1889 -0.4159 0.2504 -0.2176 -0.4119 0.1389 -0.1463 -0.1998 0.9846 46 FE2 3d0 0.0080 0.0067 0.0046 0.0004 -0.0107 -0.0147 0.0003 0.0016 -0.0017 -0.0115 47 FE2 3d0 -0.0360 -0.0365 -0.0267 -0.0022 0.0526 0.0724 -0.0063 -0.0091 0.0103 0.0995 48 FE2 3d0 0.3382 0.1064 -0.1516 -0.0307 0.1386 0.0683 0.1586 0.1311 -0.1621 -2.0059 49 FE2 3d1+ -0.0039 0.0133 -0.0036 -0.0115 0.0099 -0.0080 -0.0009 -0.0051 -0.0027 -0.0016 50 FE2 3d1+ 0.0111 -0.0632 0.0228 0.0720 -0.0536 0.0413 -0.0045 0.0538 0.0057 0.0110 51 FE2 3d1+ 0.2228 -0.0165 -0.1597 -0.0343 0.7288 -0.6141 0.0037 -0.7184 0.5489 -0.1321 52 FE2 3d2+ 0.0118 0.0049 -0.0024 -0.0139 0.0041 -0.0038 -0.0015 0.0027 -0.0035 -0.0009 53 FE2 3d2+ -0.0526 -0.0283 0.0114 0.0906 -0.0090 0.0072 0.0018 -0.0191 0.0385 0.0002 54 FE2 3d2+ -0.1976 0.2560 0.0799 -0.5238 -0.3534 0.3109 -0.0706 0.5759 -0.8493 0.1241 55 FE2 4f0 0.0020 -0.0008 0.0029 0.0000 0.0001 0.0019 -0.0011 -0.0007 0.0005 0.0018 56 FE2 4f1+ -0.0109 0.0089 0.0008 -0.0005 0.0037 -0.0020 -0.0057 0.0035 -0.0097 0.0004 57 FE2 4f2+ 0.0128 -0.0098 -0.0019 -0.0040 0.0089 -0.0071 -0.0002 -0.0046 -0.0001 -0.0010 58 FE2 4f3+ -0.0018 -0.0003 -0.0138 0.0018 0.0031 0.0040 0.0018 0.0003 -0.0010 -0.0068 59 H1 1s 0.0842 0.3603 0.1441 0.0814 0.0300 -0.1639 -0.0660 0.0755 0.1639 -0.2082 60 H1 1s -0.4972 -1.6070 -0.8343 -0.4956 -0.1338 0.9173 0.3482 -0.3507 -0.8783 1.4424 61 H23 1s -0.0554 -0.3790 0.3709 -0.1592 -0.1976 -0.0820 0.1812 -0.0112 -0.2086 -0.4511 62 H23 1s 0.1793 1.4291 -1.8924 0.8987 1.0801 0.4533 -1.0170 -0.0655 1.2365 3.1366 63 O1 1s 0.1020 0.0028 -0.0457 0.0861 0.1196 -0.1071 -0.1586 0.1461 0.0862 -0.1658 64 O1 1s 0.3225 0.2145 -0.0127 0.3155 0.4113 -0.4397 -0.5389 0.5648 0.4548 -0.5666 65 O1 2px 0.0024 0.0162 -0.0203 -0.0138 0.0058 0.0099 0.0007 -0.0032 0.0002 0.0149 66 O1 2px -0.0428 0.0338 0.1932 0.1114 -0.0707 -0.1262 -0.0541 0.0156 0.0157 -0.2237 67 O1 2px 0.7618 1.7656 0.9214 0.4372 0.2268 -1.0491 -0.5052 0.5333 1.3079 -1.7092 68 O1 2pz -0.0053 0.0092 -0.0230 0.0244 -0.0038 0.0013 0.0002 -0.0184 -0.0167 -0.0002 69 O1 2pz 0.0380 -0.0214 0.0800 -0.1595 0.0568 -0.0088 -0.0638 0.1632 0.1598 -0.0024 70 O1 2pz 0.0926 0.2410 -0.7642 0.3049 -0.1799 -0.3173 -0.5070 -0.0100 -1.0439 0.9735 71 O1 3d0 0.0210 0.0067 -0.0123 0.0080 0.0158 -0.0150 -0.0023 0.0243 -0.0046 -0.0062 72 O1 3d1+ -0.0331 -0.0129 0.0175 -0.0081 -0.0139 0.0127 -0.0036 0.0089 -0.0015 -0.0063 73 O1 3d2+ 0.0139 -0.0012 -0.0249 -0.0072 0.0074 0.0161 0.0116 0.0035 0.0029 0.0198 74 O23 1s -0.0421 0.0676 -0.0439 -0.1480 -0.1893 0.1681 -0.1712 -0.1813 -0.0624 -0.3208 75 O23 1s -0.1781 -0.0617 0.1955 -0.5408 -0.7065 0.4770 -0.3567 -0.6601 -0.3566 -1.1041 76 O23 2px 0.0039 -0.0249 0.0180 -0.0339 -0.0087 -0.0047 0.0034 0.0091 -0.0002 -0.0162 77 O23 2px -0.0939 0.1312 -0.1409 0.2030 0.0918 0.0937 -0.0874 -0.1518 0.0483 0.2351 78 O23 2px 0.4204 0.8835 -1.0815 -0.1246 0.2136 0.4101 0.1885 -0.2836 1.0977 2.0429 79 O23 2py -0.0019 0.0496 0.0126 0.0064 -0.0084 -0.0144 0.0270 -0.0036 -0.0107 -0.0244 80 O23 2py -0.0039 -0.1603 -0.2066 0.0339 0.1374 0.1728 -0.2317 0.0269 0.0963 0.4175 81 O23 2py -0.0318 0.9896 -1.8291 1.2623 1.3391 0.0258 -0.7624 0.3326 1.1425 3.2569 82 O23 2pz -0.0234 -0.0325 -0.0547 -0.0062 0.0081 -0.0128 0.0338 0.0182 0.0184 -0.0022 83 O23 2pz 0.0768 0.1276 0.2729 0.0533 -0.0793 0.1411 -0.2964 -0.2165 -0.0949 0.0287 84 O23 2pz -0.9926 -0.6480 -1.7910 0.2839 -0.5355 -0.4536 0.3682 -0.4144 1.1978 1.6031 85 O23 3d2- -0.0247 0.0024 -0.0338 0.0172 0.0265 0.0188 0.0048 -0.0081 0.0092 0.0355 86 O23 3d1- -0.0497 -0.0019 -0.0122 0.0012 -0.0183 0.0140 -0.0201 0.0147 -0.0137 0.0099 87 O23 3d0 -0.0340 -0.0058 -0.0100 0.0033 -0.0115 0.0056 0.0331 -0.0155 -0.0043 -0.0119 88 O23 3d1+ 0.0337 -0.0219 -0.0247 -0.0003 0.0120 -0.0124 0.0298 -0.0130 0.0330 0.0019 89 O23 3d2+ 0.0089 0.0185 0.0197 -0.0149 -0.0093 -0.0177 0.0088 0.0092 0.0161 -0.0181 90 N12 1s 0.6222 0.8636 -0.0888 -0.0666 -0.3112 0.2629 0.5561 -0.0115 -0.1843 -0.0744 91 N12 2px -0.0503 0.0111 0.1006 0.0235 -0.0399 0.0018 0.1373 -0.4968 -0.1669 0.0307 92 N12 2px 0.1347 -0.0993 -0.3446 -0.1516 -0.0317 0.0842 -0.3921 1.4860 0.3062 -0.0240 93 N12 2py 0.2357 -0.0287 -0.0302 -0.0645 0.0682 -0.0613 0.2852 0.4711 -0.1238 0.0390 94 N12 2py -0.3499 0.2708 -0.2245 0.2272 -0.2587 0.2421 -0.6943 -1.5416 0.4182 -0.0545 95 N12 2pz -0.0556 0.2919 -0.0357 0.0351 -0.1180 0.1721 -0.3736 -0.2550 0.2183 -0.1085 96 N12 2pz 0.2404 -0.4147 -0.2120 0.0810 0.2848 -0.3591 1.5704 0.7680 -0.7868 0.4469 97 N3 1s -0.3848 0.0260 0.1884 0.3523 0.4127 -0.4046 0.1587 -0.0046 0.0969 -0.0466 98 N3 2px 0.1548 -0.1614 -0.0644 -0.1527 -0.0044 0.0414 -0.3426 0.1033 -0.0875 -0.0110 99 N3 2px -0.1479 0.3132 0.2933 0.3066 -0.0182 -0.0952 0.9364 -0.3637 0.2186 0.0096 100 N3 2pz 0.0323 -0.0297 0.0294 -0.0236 0.0637 -0.0406 -0.1634 0.0574 -0.0146 -0.0101 101 N3 2pz -0.2179 -0.1295 -0.2040 0.2208 0.1736 -0.1492 0.7474 -0.1437 0.0739 0.0602 102 N45 1s 0.0160 0.2571 0.3944 -0.6840 0.9809 0.4607 0.0352 -0.1525 -0.0213 -0.0815 103 N45 2px -0.5201 0.2396 0.1997 -0.2050 -0.2749 0.2631 0.0708 0.2554 0.2219 0.1400 104 N45 2px 0.8112 -0.3699 -0.3212 0.2919 0.7747 -0.5984 -0.0571 -0.7759 -0.1225 -0.5948 105 N45 2py 0.4288 -0.1714 0.1789 -0.0811 0.2247 -0.1210 0.0185 -0.1980 0.1994 0.1516 106 N45 2py -0.5968 0.3610 -0.1661 -0.1384 -0.3936 0.4016 0.0056 0.6658 -0.6253 -0.7207 107 N45 2pz 0.2185 -0.1280 0.3294 -0.0516 -0.2758 -0.2201 0.0516 -0.0251 0.3933 0.3350 108 N45 2pz -0.1716 0.2418 -0.6903 0.1668 0.2140 0.3577 -0.1246 0.1955 -0.9420 -1.2826 109 N6 1s 0.1050 -0.2192 0.3618 0.6092 -0.0111 0.6333 0.0061 0.1571 0.0955 -0.0530 110 N6 2px 0.0243 -0.0614 -0.1710 -0.1307 -0.0110 -0.0474 0.0966 -0.0250 0.2339 -0.1113 111 N6 2px -0.1070 0.1085 0.1941 -0.0117 -0.0076 -0.0006 -0.1848 0.0747 -0.4238 0.4919 112 N6 2pz -0.1053 0.1714 0.1926 -0.0031 -0.0528 -0.1543 -0.1388 0.0043 -0.3564 0.1980 113 N6 2pz 0.1908 -0.2045 -0.4559 -0.0955 0.1885 0.0716 0.2584 -0.1132 0.8478 -0.7436 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0034 -0.0339 -0.0106 -0.0030 0.0013 0.0013 0.0064 -0.0007 -0.1500 -1.5104 2 FE1 1s -0.0021 0.0471 0.0004 -0.0006 -0.0288 0.0148 0.0064 0.0158 -0.1262 -1.5444 3 FE1 1s -0.0028 -0.1711 -0.0222 -0.0029 0.0518 -0.0258 -0.0029 -0.0308 0.0473 0.9741 4 FE1 1s 0.0603 1.1618 0.2377 -0.0161 -0.1498 0.1002 -0.0265 0.0282 -0.0491 -1.1832 5 FE1 1s 0.1693 0.3656 1.7797 -0.2583 0.7192 0.2940 -0.2000 -0.8279 -8.2690 0.2299 6 FE1 1s 0.1466 0.6306 0.2939 0.1272 -0.1949 0.0997 -0.0962 -0.0964 0.4153 0.0620 7 FE1 2px 0.0333 -0.0245 -0.1055 -0.2328 0.4129 0.8912 -0.7011 0.1916 0.0477 -0.0021 8 FE1 2px 0.0006 -0.0083 -0.0640 -0.1474 0.2856 0.6181 -0.4943 0.1352 0.0351 -0.0017 9 FE1 2px 0.0479 -0.0121 0.0277 0.0592 -0.1716 -0.3726 0.3171 -0.0871 -0.0222 0.0014 10 FE1 2px -0.5976 -0.0607 0.8416 0.3400 0.0420 0.1132 -0.4894 0.1133 0.0898 -0.0086 11 FE1 2px 0.4536 0.7512 -2.2860 2.7886 0.0495 -0.0545 -0.7399 0.3552 -0.4148 0.0445 12 FE1 2pz -0.0196 -0.0018 -0.0029 0.0192 1.0840 -0.4829 -0.0523 -0.3107 0.2076 0.0057 13 FE1 2pz -0.0108 -0.0104 -0.0033 0.0122 0.7464 -0.3336 -0.0373 -0.2203 0.1538 0.0133 14 FE1 2pz 0.0103 0.0339 0.0070 -0.0055 -0.4496 0.2026 0.0236 0.1403 -0.1093 -0.0322 15 FE1 2pz -0.4957 -0.8203 -0.1541 -0.0003 0.5906 -0.2729 0.0250 -0.0210 0.1643 0.3779 16 FE1 2pz -0.6884 -2.7295 -1.2628 0.2013 -0.1879 -0.1593 0.1307 0.3485 2.1650 0.0555 17 FE1 3d0 0.0033 0.0060 0.0035 -0.0006 0.0022 -0.0008 0.0000 0.0001 0.0015 0.0027 18 FE1 3d0 -0.0290 -0.0441 -0.0193 0.0052 -0.0162 0.0068 -0.0104 -0.0352 -0.0323 0.0044 19 FE1 3d0 0.8717 0.9157 0.2337 -0.1874 -0.4320 0.1792 0.0757 0.1980 0.7023 -0.2099 20 FE1 3d1+ -0.0034 0.0035 -0.0036 0.0043 -0.0028 -0.0053 0.0007 0.0002 0.0005 0.0000 21 FE1 3d1+ 0.0854 -0.0527 0.0127 -0.0603 0.0300 0.0529 -0.0006 -0.0035 -0.0094 0.0007 22 FE1 3d1+ 0.3622 -0.1984 0.0380 -0.1745 0.0022 -0.0426 0.1905 -0.0585 0.0441 -0.0037 23 FE1 3d2+ 0.0032 -0.0027 0.0005 -0.0043 0.0017 0.0026 -0.0012 0.0002 -0.0006 0.0000 24 FE1 3d2+ -0.0662 0.0407 0.0042 0.0343 -0.0236 -0.0369 0.0094 -0.0011 0.0087 -0.0002 25 FE1 3d2+ -0.1200 0.1744 -0.5830 0.8796 0.1019 0.0221 -0.3563 0.1336 -0.1718 0.0056 26 FE1 4f0 0.0008 0.0030 -0.0005 0.0013 0.0066 -0.0031 0.0015 0.0047 0.0021 -0.0051 27 FE1 4f1+ 0.0063 -0.0050 0.0048 -0.0010 -0.0006 -0.0019 0.0005 -0.0002 -0.0006 0.0001 28 FE1 4f2+ 0.0034 -0.0006 -0.0007 -0.0013 0.0011 0.0035 0.0006 0.0000 0.0008 0.0000 29 FE1 4f3+ 0.0046 0.0040 -0.0009 0.0011 -0.0007 0.0001 0.0004 0.0021 0.0013 -0.0058 30 FE2 1s -0.0033 -0.0202 -0.0151 0.0181 -0.0142 0.0002 -0.0059 0.0042 0.1303 -0.7648 31 FE2 1s -0.0022 0.0094 0.0051 0.0062 0.0091 -0.0061 0.0051 0.0309 0.1053 -0.7607 32 FE2 1s 0.0049 -0.0353 -0.0261 0.0089 -0.0441 0.0161 -0.0159 -0.0499 -0.0361 0.4350 33 FE2 1s -0.3787 0.0906 0.1781 0.0098 0.4277 -0.1190 -0.0426 -0.1600 -0.9138 -0.1467 34 FE2 1s -0.1892 -1.3173 -1.9342 0.3432 -0.6741 -0.2956 0.2862 1.1372 7.7886 -0.1139 35 FE2 1s -0.0721 -0.3191 -0.2456 -0.1882 0.0639 -0.0675 0.0962 0.0536 -0.0225 0.2118 36 FE2 2px 0.0119 -0.0009 0.0112 0.2817 0.2710 0.7155 0.9024 -0.2742 0.0414 -0.0001 37 FE2 2px -0.0014 0.0025 -0.0013 0.1683 0.1830 0.4860 0.6265 -0.1906 0.0315 -0.0002 38 FE2 2px 0.0204 -0.0079 0.0192 -0.0519 -0.1020 -0.2762 -0.3850 0.1175 -0.0237 0.0004 39 FE2 2px -0.2436 -0.0712 0.4404 -0.2209 0.0106 0.1334 0.4163 -0.1466 0.1332 -0.0089 40 FE2 2px -0.1248 0.2112 -1.4163 -2.7507 -0.0089 -0.0998 0.9649 -0.2867 -0.1093 -0.0038 41 FE2 2pz -0.0057 0.0330 0.0425 -0.0177 0.2815 -0.1069 0.3508 1.1543 0.1060 -0.0168 42 FE2 2pz 0.0027 0.0231 0.0255 -0.0114 0.1897 -0.0725 0.2455 0.8091 0.0864 -0.0209 43 FE2 2pz -0.0138 -0.0178 -0.0094 0.0062 -0.1116 0.0441 -0.1547 -0.5108 -0.0822 0.0272 44 FE2 2pz -0.2920 -0.3867 -0.1126 0.0496 0.4179 -0.1871 0.1615 0.5179 0.0903 0.1555 45 FE2 2pz 0.2256 0.4966 -0.6639 -0.0037 -0.4494 -0.0912 0.0434 0.1555 4.0666 -0.1059 46 FE2 3d0 -0.0026 -0.0003 -0.0016 -0.0003 -0.0004 0.0002 -0.0011 -0.0040 -0.0036 -0.0045 47 FE2 3d0 0.0149 0.0055 0.0078 0.0002 0.0244 -0.0107 0.0024 0.0055 0.0163 0.0443 48 FE2 3d0 -0.7497 -1.2974 -0.2282 0.0564 0.2892 -0.1281 0.0547 0.1447 -0.2870 -0.0314 49 FE2 3d1+ 0.0004 -0.0010 -0.0011 -0.0010 0.0015 0.0027 -0.0012 0.0003 -0.0004 -0.0001 50 FE2 3d1+ -0.0112 0.0002 0.0308 -0.0008 -0.0111 -0.0184 0.0043 -0.0016 0.0043 0.0005 51 FE2 3d1+ 0.2531 0.0685 -0.5964 -0.5965 -0.0002 -0.0375 0.4269 -0.1177 -0.0028 -0.0025 52 FE2 3d2+ -0.0030 -0.0005 0.0011 0.0028 0.0005 0.0008 -0.0007 0.0003 -0.0015 0.0001 53 FE2 3d2+ 0.0224 0.0002 -0.0015 -0.0063 -0.0046 -0.0093 0.0020 -0.0008 0.0078 -0.0004 54 FE2 3d2+ -0.4002 0.0771 -0.1757 -0.7838 0.0096 0.0594 0.2561 -0.0856 -0.0359 0.0001 55 FE2 4f0 -0.0007 -0.0029 -0.0005 -0.0004 0.0037 -0.0018 0.0003 0.0000 0.0023 0.0033 56 FE2 4f1+ 0.0018 -0.0018 0.0054 0.0009 -0.0007 -0.0007 0.0020 -0.0007 0.0006 0.0000 57 FE2 4f2+ 0.0037 -0.0007 0.0044 0.0064 -0.0003 -0.0001 -0.0002 0.0001 0.0009 -0.0001 58 FE2 4f3+ -0.0057 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0.0067 70 O1 2pz -0.3361 1.0723 0.1342 -1.4338 -0.2287 0.0753 0.5780 -0.0715 0.8912 -0.0406 71 O1 3d0 -0.0054 0.0154 0.0010 0.0120 -0.0063 -0.0022 -0.0073 0.0020 -0.0040 -0.0031 72 O1 3d1+ 0.0032 -0.0014 0.0135 0.0289 -0.0044 -0.0289 -0.0031 -0.0121 -0.0040 0.0044 73 O1 3d2+ 0.0033 -0.0161 0.0006 -0.0057 -0.0007 0.0222 -0.0164 0.0009 -0.0062 0.0013 74 O23 1s -0.1102 -0.0378 -0.1784 -0.0015 -0.0433 0.0188 0.0082 -0.0468 -0.0448 0.0706 75 O23 1s -0.1396 0.0777 -0.6053 0.0037 -0.0045 0.0728 -0.0415 -0.1229 -0.0871 0.2514 76 O23 2px -0.0072 0.0081 0.0175 -0.0116 0.0119 0.0093 0.0049 0.0048 0.0121 -0.0071 77 O23 2px -0.0373 -0.1056 -0.1509 0.1310 -0.0291 -0.0718 -0.0347 -0.0634 -0.0613 0.1213 78 O23 2px -1.4338 -0.7256 2.9407 0.0084 -0.0781 0.0541 -0.2654 -0.1149 0.6592 0.2050 79 O23 2py 0.0354 0.0236 -0.0150 0.0048 0.0278 0.0174 -0.0097 0.0144 0.0103 -0.0122 80 O23 2py -0.3581 -0.2360 0.1624 0.0150 -0.0787 -0.0903 0.0000 -0.1419 -0.0152 0.2046 81 O23 2py -0.7482 -0.5118 1.4720 0.1130 -0.1330 -0.0431 -0.0779 -0.1794 0.7847 0.3973 82 O23 2pz 0.0031 0.0081 -0.0263 -0.0090 0.0084 0.0048 0.0038 -0.0058 0.0006 0.0087 83 O23 2pz -0.0599 -0.0567 0.1161 0.0464 -0.0363 -0.0316 -0.0416 0.0879 0.0292 0.0114 84 O23 2pz 1.5628 1.7804 0.1084 1.3415 -0.3700 0.0777 -0.5190 0.4372 1.6739 -0.0526 85 O23 3d2- -0.0073 -0.0259 0.0157 0.0047 -0.0245 -0.0106 0.0098 -0.0087 -0.0108 0.0023 86 O23 3d1- -0.0050 0.0045 0.0157 0.0195 -0.0249 -0.0168 0.0015 0.0241 0.0081 -0.0073 87 O23 3d0 0.0068 0.0136 0.0059 -0.0121 -0.0054 0.0082 0.0058 -0.0036 -0.0047 -0.0065 88 O23 3d1+ 0.0133 0.0005 -0.0029 0.0201 -0.0125 -0.0091 0.0133 0.0101 0.0034 -0.0047 89 O23 3d2+ 0.0082 -0.0084 0.0405 -0.0031 0.0131 0.0020 -0.0101 0.0052 0.0068 -0.0014 90 N12 1s 0.0799 0.0699 -0.1177 0.1452 -0.0781 0.0091 -0.0419 0.0300 0.1347 0.0037 91 N12 2px -0.5200 0.1794 -0.0890 0.1570 0.0191 0.0224 -0.0532 0.0117 -0.0081 -0.0019 92 N12 2px 1.3572 -0.4606 0.6309 -0.7107 -0.0555 -0.0602 0.2171 -0.0510 0.1571 -0.0558 93 N12 2py 0.0051 0.0045 -0.0005 -0.0038 0.0028 -0.0090 -0.0099 -0.0089 0.0096 -0.0008 94 N12 2py 0.0036 0.1931 0.0716 -0.0165 0.0498 0.0415 -0.0107 0.0672 0.0842 -0.0993 95 N12 2pz 0.3472 -0.1646 -0.0826 0.0173 -0.0134 -0.0037 0.0099 0.0176 0.0966 0.0014 96 N12 2pz -1.0051 0.6475 0.5495 -0.2293 0.1680 -0.0003 -0.0574 -0.1312 -0.3744 -0.0607 97 N3 1s -0.0635 -0.0834 0.0427 -0.1061 -0.0415 0.0191 0.0391 -0.0057 0.0897 0.0022 98 N3 2px -0.2300 0.1538 -0.0065 0.0281 -0.0239 0.0318 -0.0249 0.0180 0.0329 0.0003 99 N3 2px 0.4105 -0.5212 0.1825 -0.1864 0.0442 -0.0302 0.0415 -0.0706 -0.1069 0.0580 100 N3 2pz -0.1474 -0.0196 0.0295 -0.0467 -0.0206 0.0077 0.0119 0.0021 0.0619 -0.0001 101 N3 2pz 0.3759 0.2945 -0.2909 0.3370 0.1081 -0.0616 -0.0523 -0.0261 -0.2642 -0.0210 102 N45 1s 0.1110 0.2056 -0.0180 -0.1995 0.0368 -0.0226 0.0680 0.0093 -0.1780 0.0232 103 N45 2px -0.2008 0.1729 -0.1346 -0.2499 -0.0040 0.0130 0.0872 -0.0329 -0.0064 0.0026 104 N45 2px 0.4527 -0.5458 0.4736 0.9035 0.0107 -0.0568 -0.3217 0.0566 0.0106 -0.0501 105 N45 2py 0.1629 0.1546 -0.0042 0.0313 -0.0040 -0.0046 0.0021 -0.0078 -0.0206 0.0055 106 N45 2py -0.5755 -0.5494 0.1333 -0.0480 0.0340 0.0492 -0.0280 -0.0756 -0.0081 -0.0859 107 N45 2pz 0.0652 0.2780 -0.0377 -0.0155 -0.0165 -0.0034 0.0197 0.0077 0.0977 -0.0009 108 N45 2pz -0.4872 -1.1209 -0.0620 -0.1116 0.1535 -0.0439 -0.0088 0.0773 -0.6506 0.0344 109 N6 1s -0.0324 0.0587 0.1479 0.1470 0.0294 0.0191 -0.0433 0.0265 -0.0834 0.0110 110 N6 2px -0.0992 -0.0374 -0.1339 -0.0780 0.0008 -0.0068 0.0476 -0.0069 0.0116 -0.0028 111 N6 2px 0.2332 0.1600 0.5433 0.3527 -0.0093 0.0484 -0.1473 0.0764 0.0372 0.0476 112 N6 2pz 0.1530 0.0775 0.0835 -0.0003 -0.0026 0.0089 -0.0147 0.0098 0.0381 0.0004 113 N6 2pz -0.3819 -0.4700 -0.1405 0.1878 0.0715 -0.0212 0.0467 0.0271 -0.2757 0.0143 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -0.7489 0.3002 0.0113 2 FE1 1s -0.7679 0.3288 0.0181 3 FE1 1s 0.4767 -0.2427 -0.0224 4 FE1 1s -0.2070 0.5552 0.0554 5 FE1 1s 1.8444 -0.0504 -8.2203 6 FE1 1s -0.6830 -0.6876 -4.8668 7 FE1 2px -0.0066 -0.0024 0.0036 8 FE1 2px -0.0053 -0.0019 0.0029 9 FE1 2px 0.0044 0.0014 -0.0025 10 FE1 2px -0.0098 0.0125 0.0593 11 FE1 2px -0.0764 -0.0992 0.0495 12 FE1 2pz -0.0509 -0.0519 -0.0095 13 FE1 2pz -0.0351 -0.0463 -0.0075 14 FE1 2pz 0.0141 0.0510 0.0042 15 FE1 2pz 0.1979 -0.2987 0.1132 16 FE1 2pz -0.1511 0.2722 4.0028 17 FE1 3d0 0.0051 -0.0032 -0.0007 18 FE1 3d0 -0.0326 0.0141 -0.0004 19 FE1 3d0 -0.0793 0.2517 0.1314 20 FE1 3d1+ -0.0002 -0.0002 -0.0001 21 FE1 3d1+ 0.0028 0.0021 0.0014 22 FE1 3d1+ 0.0188 0.0205 -0.0163 23 FE1 3d2+ 0.0001 0.0001 -0.0010 24 FE1 3d2+ -0.0023 -0.0017 0.0043 25 FE1 3d2+ -0.0020 -0.0042 -0.0237 26 FE1 4f0 0.0021 -0.0011 0.0010 27 FE1 4f1+ 0.0004 0.0003 0.0006 28 FE1 4f2+ 0.0000 -0.0001 -0.0003 29 FE1 4f3+ -0.0018 0.0022 0.0008 30 FE2 1s 1.1162 -1.0468 -0.0141 31 FE2 1s 1.1331 -1.0794 -0.0234 32 FE2 1s -0.6922 0.6710 0.0290 33 FE2 1s 0.6519 -0.6114 -0.6567 34 FE2 1s -0.4417 1.8707 8.0007 35 FE2 1s -0.6140 -0.8720 5.0174 36 FE2 2px 0.0007 0.0010 0.0030 37 FE2 2px 0.0008 0.0011 0.0026 38 FE2 2px -0.0015 -0.0016 -0.0021 39 FE2 2px 0.0113 0.0199 0.0195 40 FE2 2px 0.0673 0.0258 -0.1753 41 FE2 2pz 0.0102 0.0152 0.0176 42 FE2 2pz 0.0134 0.0058 0.0187 43 FE2 2pz -0.0239 0.0113 -0.0275 44 FE2 2pz 0.1714 -0.2270 0.1601 45 FE2 2pz -0.4462 0.3205 4.9680 46 FE2 3d0 -0.0086 0.0069 0.0040 47 FE2 3d0 0.0373 -0.0455 -0.0234 48 FE2 3d0 0.3513 0.0274 -0.0023 49 FE2 3d1+ 0.0005 0.0005 -0.0006 50 FE2 3d1+ -0.0026 -0.0025 0.0024 51 FE2 3d1+ 0.0262 0.0193 -0.0384 52 FE2 3d2+ 0.0003 0.0000 -0.0006 53 FE2 3d2+ -0.0010 0.0003 0.0027 54 FE2 3d2+ 0.0096 -0.0058 -0.0428 55 FE2 4f0 0.0027 -0.0018 0.0010 56 FE2 4f1+ 0.0000 0.0000 0.0003 57 FE2 4f2+ -0.0001 0.0001 0.0005 58 FE2 4f3+ 0.0001 -0.0014 -0.0019 59 H1 1s 0.0200 0.0176 -0.0151 60 H1 1s -0.1651 -0.1497 0.0790 61 H23 1s 0.0409 0.0316 -0.0424 62 H23 1s -0.3477 -0.2446 0.3153 63 O1 1s -0.0278 -0.0043 0.0002 64 O1 1s -0.0172 -0.0156 -0.0012 65 O1 2px -0.0029 0.0080 -0.0033 66 O1 2px 0.0027 -0.0060 0.0173 67 O1 2px 0.3342 0.3576 -0.0726 68 O1 2pz -0.0040 0.0076 -0.0005 69 O1 2pz 0.0432 -0.0452 0.0015 70 O1 2pz -0.1767 0.1587 0.4583 71 O1 3d0 -0.0069 0.0063 -0.0022 72 O1 3d1+ -0.0057 0.0086 -0.0032 73 O1 3d2+ -0.0051 -0.0001 -0.0020 74 O23 1s -0.0534 -0.0133 -0.0156 75 O23 1s -0.0307 -0.0511 -0.0656 76 O23 2px 0.0038 -0.0075 0.0014 77 O23 2px -0.0090 0.0037 -0.0024 78 O23 2px -0.3241 -0.2425 0.2475 79 O23 2py 0.0051 -0.0143 0.0034 80 O23 2py -0.0124 0.0144 -0.0014 81 O23 2py -0.5834 -0.4893 0.4221 82 O23 2pz -0.0085 0.0149 0.0004 83 O23 2pz 0.0860 -0.0880 -0.0044 84 O23 2pz -0.4427 0.2673 1.1311 85 O23 3d2- -0.0092 -0.0010 -0.0052 86 O23 3d1- 0.0080 -0.0165 0.0095 87 O23 3d0 -0.0127 0.0138 -0.0049 88 O23 3d1+ 0.0053 -0.0081 0.0054 89 O23 3d2+ 0.0059 0.0009 0.0015 90 N12 1s -0.0584 -0.0446 0.0027 91 N12 2px -0.0152 -0.0126 -0.0082 92 N12 2px 0.0522 0.0919 0.0651 93 N12 2py -0.0263 -0.0263 -0.0128 94 N12 2py 0.0890 0.1631 0.0647 95 N12 2pz -0.0248 -0.0199 0.0093 96 N12 2pz 0.0463 0.0541 -0.1514 97 N3 1s -0.0248 -0.0182 0.0050 98 N3 2px 0.0068 0.0087 -0.0009 99 N3 2px -0.0180 -0.0622 -0.0239 100 N3 2pz -0.0137 -0.0090 0.0057 101 N3 2pz 0.0227 0.0177 -0.0856 102 N45 1s -0.0397 -0.1013 -0.0175 103 N45 2px -0.0153 -0.0238 0.0078 104 N45 2px 0.1306 0.0928 -0.0165 105 N45 2py -0.0296 -0.0400 0.0223 106 N45 2py 0.2348 0.1442 -0.0816 107 N45 2pz -0.0107 0.0134 0.0455 108 N45 2pz 0.0574 -0.0296 -0.3715 109 N6 1s -0.0212 -0.0491 -0.0020 110 N6 2px 0.0185 0.0242 -0.0161 111 N6 2px -0.1449 -0.0875 0.0762 112 N6 2pz -0.0078 0.0029 0.0206 113 N6 2pz 0.0322 -0.0026 -0.1643 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9907 1.9891 1.9879 1.9870 1.9846 1.9739 1.9715 1.9706 1.9644 1.0021 1 FE1 2py 0.0685 0.0183 -0.0209 0.0808 0.0017 0.0120 0.0012 0.0202 -0.0057 -0.0012 2 FE1 2py 0.4496 0.1208 -0.1382 0.5381 0.0116 0.0824 0.0082 0.1392 -0.0396 -0.0085 3 FE1 2py 0.2360 0.0643 -0.0484 0.3083 0.0018 0.0327 0.0041 0.0672 -0.0127 -0.0014 4 FE1 2py 0.0283 -0.0215 0.0008 -0.0083 0.0496 -0.0036 -0.0056 -0.0504 0.0571 0.0341 5 FE1 2py 0.1314 0.0459 -0.1696 -0.1954 -0.0437 0.0275 0.0014 0.0016 -0.0311 -0.0025 6 FE1 3d2- -0.0014 0.0019 -0.0358 -0.0116 0.0009 -0.0357 0.0031 0.0804 -0.0320 0.6659 7 FE1 3d2- 0.0117 0.0055 -0.0336 -0.0247 -0.0054 -0.0282 0.0015 0.0426 -0.0212 0.2041 8 FE1 3d2- 0.0553 0.0023 -0.0865 -0.0886 0.0393 0.0614 0.0020 0.0172 0.0039 0.0007 9 FE1 3d1- 0.0010 0.0073 -0.0425 -0.0243 -0.0025 0.0397 0.0030 0.0626 0.0091 -0.3460 10 FE1 3d1- 0.0149 0.0108 -0.0419 -0.0354 -0.0081 0.0261 0.0017 0.0309 0.0022 -0.1171 11 FE1 3d1- 0.1011 0.0380 -0.1277 -0.1539 -0.0503 0.0157 0.0049 0.0296 -0.0669 -0.0275 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0034 -0.0001 0.0000 0.0000 13 FE1 4f2- 0.0018 0.0001 0.0008 -0.0005 -0.0001 0.0017 -0.0001 -0.0037 -0.0003 0.0001 14 FE1 4f1- -0.0026 -0.0009 0.0009 -0.0028 0.0001 -0.0007 0.0000 -0.0009 -0.0023 0.0003 15 FE2 2py 0.0111 -0.0960 -0.0167 0.0093 -0.0553 0.0044 -0.0001 0.0002 0.0122 0.0011 16 FE2 2py 0.0732 -0.6358 -0.1109 0.0623 -0.3732 0.0303 -0.0006 0.0014 0.0856 0.0082 17 FE2 2py 0.0369 -0.3193 -0.0494 0.0330 -0.1981 0.0086 0.0002 0.0005 0.0268 -0.0014 18 FE2 2py 0.0364 -0.0387 -0.0294 -0.0430 0.0870 -0.0179 -0.0012 0.0235 -0.1474 -0.0387 19 FE2 2py -0.0177 -0.0963 0.0079 0.0427 0.2123 0.0183 -0.0027 -0.0181 0.0167 0.0117 20 FE2 3d2- 0.0008 -0.0171 -0.0058 0.0057 0.0483 -0.0306 -0.0024 -0.0006 0.0702 0.2074 21 FE2 3d2- -0.0013 -0.0179 -0.0047 0.0071 0.0469 -0.0234 -0.0017 -0.0016 0.0457 0.0505 22 FE2 3d2- 0.0459 -0.0094 -0.0620 -0.0617 0.0351 -0.0149 -0.0022 0.0108 0.0197 0.0003 23 FE2 3d1- 0.0027 0.0264 0.0159 -0.0043 -0.0741 -0.0354 0.0008 -0.0026 -0.1018 0.4165 24 FE2 3d1- 0.0037 0.0306 0.0146 -0.0061 -0.0767 -0.0235 0.0015 0.0022 -0.0630 0.0853 25 FE2 3d1- 0.0285 0.0767 -0.0231 -0.0551 -0.1712 -0.0337 -0.0028 0.0228 -0.0861 -0.0540 26 FE2 4f3- 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 0.0009 0.0000 0.0000 0.0000 27 FE2 4f2- -0.0003 0.0009 -0.0001 0.0002 -0.0012 -0.0010 0.0000 0.0004 0.0014 -0.0002 28 FE2 4f1- 0.0003 -0.0002 0.0004 -0.0001 0.0004 -0.0006 0.0000 -0.0009 -0.0008 -0.0002 29 H23 1s -0.0512 0.0100 -0.1437 0.0517 0.0082 -0.0607 -0.0110 -0.3017 -0.1186 -0.0079 30 H23 1s -0.0653 0.0243 0.0752 0.1028 -0.0905 -0.0376 -0.0083 -0.1281 -0.0439 -0.0047 31 O1 2py 0.0318 -0.0072 -0.0024 -0.0038 0.0047 -0.4645 0.3537 0.0865 0.0427 -0.0852 32 O1 2py 0.0051 -0.0129 0.0251 0.0291 0.0084 -0.3903 0.2988 0.0714 0.0436 -0.0826 33 O1 2py -0.0747 0.0194 0.1093 0.1084 -0.0867 -0.1053 0.0852 0.0155 0.0160 -0.0215 34 O1 3d2- -0.0007 0.0001 -0.0004 -0.0008 0.0000 -0.0006 0.0029 0.0013 0.0009 -0.0039 35 O1 3d1- -0.0004 0.0005 0.0011 0.0014 -0.0008 0.0004 -0.0001 -0.0002 0.0003 0.0017 36 O23 1s 0.3336 -0.0598 0.4923 -0.1867 0.0055 0.0219 -0.0015 -0.0856 -0.0554 0.0092 37 O23 1s -0.4353 0.0897 -0.5281 0.2826 -0.0572 -0.0747 0.0013 0.1595 0.0980 -0.0329 38 O23 2px -0.0484 0.0080 0.0367 -0.0137 -0.0087 0.4514 0.6344 0.2084 0.1120 0.0805 39 O23 2px -0.0361 0.0180 0.0071 -0.0183 -0.0230 0.3780 0.5302 0.1684 0.0920 0.0762 40 O23 2px 0.0184 0.0067 -0.0156 -0.0346 -0.0002 0.0939 0.1459 0.0237 0.0218 0.0167 41 O23 2py -0.0232 -0.0005 0.0528 -0.0289 -0.0059 -0.1143 -0.3403 0.6225 0.2322 -0.0330 42 O23 2py -0.0534 0.0078 0.0609 0.0275 -0.0270 -0.0942 -0.2873 0.5056 0.2082 -0.0342 43 O23 2py -0.1173 0.0388 0.1878 0.1578 -0.1544 -0.0445 -0.0841 0.1009 0.0547 -0.0155 44 O23 2pz -0.0740 -0.0610 -0.0283 0.0130 0.0408 0.0319 0.0293 0.3115 -0.7235 -0.1141 45 O23 2pz -0.0448 -0.0790 -0.0367 0.0003 0.0942 0.0498 0.0256 0.2436 -0.6012 -0.1055 46 O23 2pz 0.0922 0.0780 -0.1224 -0.1569 -0.1711 -0.0208 0.0096 0.0874 -0.1626 -0.0467 47 O23 3d2- -0.0116 0.0019 -0.0176 0.0078 0.0007 -0.0053 -0.0042 -0.0129 -0.0055 -0.0011 48 O23 3d1- -0.0036 -0.0024 -0.0005 0.0026 0.0022 0.0009 0.0004 0.0007 0.0005 0.0054 49 O23 3d0 0.0034 0.0012 0.0074 -0.0040 -0.0021 0.0014 0.0000 0.0132 0.0087 0.0040 50 O23 3d1+ -0.0019 -0.0020 -0.0020 0.0000 0.0022 -0.0004 -0.0005 0.0014 -0.0012 0.0009 51 O23 3d2+ 0.0057 -0.0009 0.0097 -0.0054 -0.0005 0.0027 -0.0042 0.0102 0.0042 -0.0038 52 N12 1s 0.0636 0.0162 -0.0816 -0.0914 -0.0068 0.0132 0.0007 0.0078 -0.0077 -0.0007 53 N12 2px -0.1584 -0.0392 0.2040 0.2324 0.0142 -0.0360 0.0035 -0.0154 0.0156 0.0077 54 N12 2px -0.1681 -0.0471 0.2236 0.2517 0.0222 -0.0411 -0.0129 -0.0255 0.0235 0.0049 55 N12 2py -0.2691 -0.0664 0.3504 0.3967 0.0238 -0.0585 -0.0064 -0.0327 0.0361 0.0061 56 N12 2py -0.3472 -0.0872 0.4385 0.5055 0.0357 -0.0724 0.0015 -0.0311 0.0428 0.0147 57 N12 2pz -0.2252 -0.0554 0.2900 0.3297 0.0199 -0.0396 -0.0024 -0.0254 0.0239 0.0015 58 N12 2pz -0.2703 -0.0660 0.3509 0.3990 0.0259 -0.0682 -0.0046 -0.0298 0.0592 0.0174 59 N3 2py 0.0024 0.0007 -0.0012 -0.0025 -0.0003 0.0017 0.0027 -0.0033 0.0046 -0.0035 60 N3 2py -0.0285 -0.0040 0.0253 0.0353 0.0004 -0.0013 -0.0054 0.0086 -0.0012 0.0027 61 N45 1s 0.0059 -0.0549 -0.0155 0.0018 0.1239 0.0084 -0.0002 -0.0038 0.0152 0.0100 62 N45 2px -0.0160 0.1348 0.0397 -0.0020 -0.3132 -0.0202 0.0020 0.0074 -0.0323 -0.0245 63 N45 2px -0.0292 0.1223 0.0553 0.0178 -0.2863 -0.0074 0.0041 0.0046 -0.0348 -0.0269 64 N45 2py -0.0273 0.2298 0.0672 -0.0041 -0.5351 -0.0326 0.0001 0.0147 -0.0625 -0.0464 65 N45 2py -0.0342 0.2946 0.0807 -0.0081 -0.6767 -0.0396 -0.0011 0.0208 -0.0670 -0.0669 66 N45 2pz 0.0227 -0.1892 -0.0554 0.0030 0.4390 0.0226 -0.0008 -0.0097 0.0462 0.0364 67 N45 2pz 0.0052 -0.1940 -0.0358 0.0283 0.4488 0.0472 0.0013 -0.0248 0.0775 0.0564 68 N6 2py 0.0002 -0.0021 -0.0008 -0.0002 0.0044 0.0013 0.0010 0.0008 -0.0030 -0.0019 69 N6 2py 0.0085 0.0371 -0.0084 -0.0190 -0.0814 -0.0130 0.0007 0.0060 -0.0016 -0.0094 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0021 1.0020 1.0020 0.0219 0.0200 0.0184 0.0136 0.0090 0.0079 0.0069 1 FE1 2py -0.0012 0.0043 0.0001 0.0054 0.0063 0.0176 0.0002 0.0496 -0.0152 -0.0158 2 FE1 2py -0.0087 0.0313 0.0010 0.0432 0.0528 0.1445 0.0018 0.4404 -0.1364 -0.1465 3 FE1 2py -0.0021 0.0000 0.0000 -0.0138 0.0273 -0.0366 -0.0017 -0.2683 0.0890 0.1090 4 FE1 2py 0.0217 -0.0446 0.0371 0.0505 -0.2048 -0.3047 0.0017 -0.6704 0.3353 0.4846 5 FE1 2py -0.0100 0.0684 -0.0077 0.0220 0.0675 0.0735 -0.0006 -0.0478 0.1838 -0.1698 6 FE1 3d2- 0.3103 -0.4400 -0.2270 0.1008 0.0475 0.0427 0.0021 -0.1577 -0.2096 -0.4298 7 FE1 3d2- 0.0945 -0.1275 -0.0757 -0.0742 -0.0864 -0.0519 -0.0008 0.1991 0.3101 0.9076 8 FE1 3d2- 0.0042 0.0861 0.0192 0.0420 0.0794 0.0738 0.0044 0.2321 0.1008 -0.0611 9 FE1 3d1- -0.1694 -0.7742 0.1735 -0.0546 0.1118 -0.0189 -0.0033 0.0783 0.4384 -0.2776 10 FE1 3d1- -0.0589 -0.2456 0.0545 0.0183 -0.1443 0.0058 0.0039 -0.1405 -0.8025 0.6621 11 FE1 3d1- -0.0189 0.1090 -0.0362 -0.0370 0.1423 0.1788 -0.0048 0.1359 -0.1347 -0.2266 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0001 0.0002 0.0003 -0.0135 0.0000 -0.0004 -0.0001 13 FE1 4f2- 0.0000 -0.0002 -0.0002 0.0042 0.0058 0.0041 -0.0001 0.0005 0.0018 0.0056 14 FE1 4f1- 0.0000 0.0011 -0.0005 -0.0043 0.0041 0.0053 -0.0002 -0.0021 0.0158 -0.0076 15 FE2 2py -0.0002 0.0002 -0.0006 0.0198 -0.0051 -0.0155 -0.0002 0.0211 0.0162 0.0113 16 FE2 2py -0.0015 0.0018 -0.0044 0.1581 -0.0408 -0.1253 -0.0015 0.1831 0.1439 0.1012 17 FE2 2py -0.0005 -0.0016 -0.0099 -0.0411 0.0109 0.0342 -0.0004 -0.1160 -0.0925 -0.0738 18 FE2 2py -0.0107 0.0276 -0.0104 -0.4251 0.1305 0.4288 0.0161 -0.1615 -0.3785 -0.2676 19 FE2 2py 0.0168 -0.0103 0.0434 0.0365 -0.0263 0.0155 0.0073 -0.0428 0.0001 0.0278 20 FE2 3d2- -0.7812 -0.0204 -0.4217 0.0128 0.0272 0.1118 -0.0009 -0.1066 0.0281 0.1209 21 FE2 3d2- -0.1708 -0.0061 -0.0806 -0.0148 -0.0259 -0.1190 0.0014 0.1578 -0.0702 -0.1978 22 FE2 3d2- 0.0133 0.0434 0.0213 -0.0210 0.0057 -0.1068 0.0060 0.1125 0.0667 -0.1381 23 FE2 3d1- -0.2969 0.0420 0.7547 0.1025 -0.0133 -0.0284 0.0028 0.0845 -0.1494 0.0040 24 FE2 3d1- -0.0709 0.0082 0.1505 -0.0910 0.0122 0.0400 -0.0057 -0.1280 0.2693 0.0158 25 FE2 3d1- -0.0187 0.0345 -0.0952 -0.2393 0.0741 0.1583 0.0152 0.0627 -0.1426 -0.2043 26 FE2 4f3- 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 -0.0055 0.0000 0.0000 0.0000 27 FE2 4f2- 0.0008 0.0002 0.0005 -0.0011 -0.0005 -0.0054 -0.0001 0.0073 -0.0017 -0.0033 28 FE2 4f1- 0.0004 0.0000 -0.0009 -0.0016 -0.0015 -0.0013 -0.0002 -0.0043 0.0138 -0.0033 29 H23 1s 0.0019 -0.0677 -0.0178 -0.0600 -0.5101 0.2440 0.0066 0.1742 -0.1235 -0.0110 30 H23 1s 0.0008 -0.1209 -0.0355 -0.1073 -0.6822 0.2413 0.0127 0.1096 -0.0540 0.0330 31 O1 2py 0.0072 0.0040 0.0174 0.5471 0.0121 0.3951 0.5475 -0.1821 0.0976 0.0270 32 O1 2py 0.0008 -0.0099 0.0212 -0.3176 0.0010 -0.2781 -0.5157 0.2010 -0.2609 -0.1108 33 O1 2py -0.0121 -0.0595 -0.0170 -0.1448 -0.0344 -0.1702 -0.3513 0.1109 -0.2493 0.0474 34 O1 3d2- -0.0015 0.0006 0.0014 0.0094 0.0074 -0.0023 -0.0427 0.0464 -0.1443 -0.0612 35 O1 3d1- 0.0013 -0.0015 -0.0009 0.0166 -0.0044 -0.0015 0.0076 -0.0076 0.0590 0.1274 36 O23 1s 0.0059 -0.1054 -0.0440 0.1893 -0.3087 0.1626 0.0021 1.0876 -0.2098 0.1098 37 O23 1s -0.0123 0.1990 0.0649 -0.0751 0.3019 -0.1428 0.0052 0.2242 0.1320 -0.3106 38 O23 2px -0.0098 0.0552 0.0166 -0.6707 -0.5156 -0.1689 0.9129 0.0218 0.0969 -0.2007 39 O23 2px -0.0037 0.0859 0.0148 0.3259 0.1177 0.2435 -0.8545 -0.0339 0.1683 0.0453 40 O23 2px 0.0122 0.0573 0.0108 0.1761 0.0248 0.1209 -0.5722 0.0763 0.1315 -0.0085 41 O23 2py -0.0010 0.1046 0.0629 -0.0267 -0.8811 0.5219 -0.5264 -0.3372 0.3442 -0.2964 42 O23 2py -0.0029 0.1287 0.0678 -0.0964 0.2112 -0.1573 0.5001 0.3564 -0.2057 -0.1383 43 O23 2py -0.0064 -0.0172 -0.0172 -0.0308 -0.0005 -0.1440 0.3428 0.3853 -0.2753 0.0773 44 O23 2pz -0.0766 0.0529 -0.1218 0.5618 -0.4806 -0.8856 0.0070 -0.1927 -0.0396 -0.3012 45 O23 2pz -0.0688 0.0762 -0.0869 -0.1927 0.3088 0.5036 -0.0085 0.0987 0.0629 0.1010 46 O23 2pz -0.0367 0.1026 -0.0581 -0.1774 0.2873 0.2380 -0.0162 0.0864 0.0979 0.0046 47 O23 3d2- 0.0000 -0.0136 0.0013 0.0005 -0.0546 0.0229 0.0447 0.1071 -0.1906 0.0396 48 O23 3d1- 0.0025 -0.0109 -0.0014 0.0080 -0.0196 -0.0062 -0.0074 0.0132 0.0727 0.0675 49 O23 3d0 0.0012 0.0087 0.0000 0.0107 0.0272 -0.0578 0.0000 0.1254 0.1891 -0.0304 50 O23 3d1+ -0.0001 -0.0044 0.0001 -0.0160 -0.0053 -0.0008 0.0140 0.0161 -0.0266 -0.1085 51 O23 3d2+ -0.0016 0.0086 0.0009 0.0103 0.0418 -0.0169 0.0707 -0.0057 -0.0570 -0.0918 52 N12 1s -0.0025 0.0210 -0.0027 0.0107 0.0045 0.0231 0.0003 0.0394 -0.0104 0.0089 53 N12 2px 0.0085 -0.0618 0.0033 -0.0317 -0.0142 -0.0476 -0.0186 -0.0643 0.0211 0.0579 54 N12 2px 0.0075 -0.1146 0.0059 -0.0200 -0.0899 -0.0669 0.0338 -0.1575 -0.1385 0.3343 55 N12 2py 0.0113 -0.1114 0.0107 -0.0370 -0.0419 -0.0989 0.0099 -0.1568 -0.0072 0.0802 56 N12 2py 0.0184 -0.2122 0.0169 -0.0368 -0.1329 -0.1161 -0.0179 -0.0845 -0.2308 0.6562 57 N12 2pz 0.0065 -0.0904 0.0092 -0.0183 -0.0238 -0.0535 -0.0003 -0.1278 -0.0184 0.0560 58 N12 2pz 0.0190 -0.1750 0.0177 -0.0392 -0.1417 -0.1714 0.0015 -0.1024 -0.1297 0.5485 59 N3 2py -0.0017 -0.0021 0.0024 0.0090 -0.0083 -0.0076 -0.0101 -0.0221 -0.0201 -0.0098 60 N3 2py 0.0022 -0.0063 0.0029 -0.0062 0.0148 0.0022 0.0193 0.0956 0.0040 0.0371 61 N45 1s 0.0054 0.0007 0.0262 0.0333 -0.0109 -0.0157 -0.0004 0.0263 0.0454 0.0247 62 N45 2px -0.0184 -0.0036 -0.0742 -0.0685 0.0181 0.0258 -0.0050 -0.0361 -0.0993 -0.0594 63 N45 2px -0.0176 -0.0177 -0.0798 -0.0142 0.0092 0.0574 -0.0063 -0.0244 -0.0675 0.0432 64 N45 2py -0.0265 -0.0051 -0.1283 -0.1238 0.0400 0.0664 0.0053 -0.0728 -0.1823 -0.0925 65 N45 2py -0.0438 -0.0051 -0.1906 -0.0680 0.0183 0.0195 0.0069 0.1067 -0.0968 -0.0454 66 N45 2pz 0.0183 0.0049 0.1046 0.0828 -0.0271 -0.0489 -0.0014 0.0619 0.1392 0.0649 67 N45 2pz 0.0354 -0.0089 0.1418 0.1778 -0.0452 -0.0706 -0.0093 -0.0746 0.1341 0.1311 68 N6 2py 0.0027 0.0006 0.0003 -0.0022 0.0042 0.0108 -0.0033 -0.0055 -0.0053 0.0053 69 N6 2py -0.0063 0.0127 -0.0245 -0.0207 0.0008 -0.0411 0.0002 0.0744 0.0087 -0.0603 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0054 0.0046 0.0041 0.0038 0.0032 0.0032 0.0031 0.0030 0.0028 1 FE1 2py -0.0173 -0.0527 0.0243 -0.0151 -0.0254 0.0010 -0.0097 -0.0001 0.0066 -0.0127 2 FE1 2py -0.1625 -0.4959 0.2389 -0.1536 -0.2559 0.0103 -0.0898 -0.0003 0.0781 -0.1440 3 FE1 2py 0.1442 0.5014 -0.2514 0.1782 0.3119 -0.0144 0.1456 0.0014 -0.0670 0.1648 4 FE1 2py -0.1071 0.3728 -0.3726 -0.2953 -0.8185 -0.0092 0.2770 0.0041 -0.0139 -0.2280 5 FE1 2py -0.0016 0.2363 0.1018 -0.2464 0.1249 0.0032 -0.0229 -0.0004 -0.0019 0.0570 6 FE1 3d2- -0.1496 0.1182 -0.0291 0.0504 -0.0642 0.0011 -0.0077 -0.0003 0.0185 -0.0496 7 FE1 3d2- 0.3257 -0.3309 -0.0355 -0.0051 0.1472 0.0001 -0.0440 -0.0004 -0.0602 0.1182 8 FE1 3d2- 0.1161 0.0163 -0.0127 0.1703 0.0596 0.0011 -0.0177 -0.0013 -0.0652 -0.0758 9 FE1 3d1- 0.1169 0.0308 0.1056 0.0381 -0.1708 -0.0028 0.0487 0.0008 0.0583 -0.0403 10 FE1 3d1- -0.1933 -0.1242 -0.3431 0.0828 0.3654 0.0106 -0.2001 -0.0035 -0.1534 0.0961 11 FE1 3d1- 0.0316 0.0580 0.0061 0.2154 0.2968 0.0011 -0.0342 -0.0002 0.2045 0.0803 12 FE1 4f3- 0.0002 0.0007 -0.0002 -0.0015 0.0004 -0.1540 -0.0085 -0.0299 0.0002 0.0004 13 FE1 4f2- 0.0089 0.0140 -0.0273 0.0563 0.0442 0.0022 -0.0534 -0.0016 -0.0440 0.0029 14 FE1 4f1- -0.0128 -0.0111 -0.0377 0.0411 0.0691 0.0061 -0.0997 -0.0023 -0.0725 0.0393 15 FE2 2py -0.0436 0.0349 -0.0074 -0.0148 -0.0181 -0.0009 0.0154 0.0002 -0.0195 0.0084 16 FE2 2py -0.3987 0.3257 -0.0693 -0.1428 -0.1801 -0.0089 0.1568 0.0017 -0.2001 0.0887 17 FE2 2py 0.3260 -0.2637 0.0632 0.1472 0.1775 0.0111 -0.1922 -0.0024 0.2305 -0.1088 18 FE2 2py 0.5892 -0.5140 0.0922 0.0118 0.1990 0.0145 -0.2909 -0.0002 0.4994 0.3198 19 FE2 2py 0.0180 -0.2338 0.0326 0.1066 0.0208 -0.0130 0.2124 0.0031 -0.2254 -0.0590 20 FE2 3d2- -0.1433 0.0434 0.3290 0.2123 -0.1024 -0.0053 0.0826 0.0024 -0.0301 0.2069 21 FE2 3d2- 0.3255 -0.0398 -0.6508 -0.4395 0.1913 0.0169 -0.2680 -0.0066 0.1184 -0.4405 22 FE2 3d2- -0.0433 0.0291 -0.1237 -0.0116 -0.0101 -0.0055 0.0879 0.0019 -0.0663 0.3092 23 FE2 3d1- 0.3448 0.1730 0.1270 0.0502 -0.1373 0.0044 -0.0650 -0.0005 0.0300 0.1245 24 FE2 3d1- -0.7278 -0.3924 -0.1896 -0.0588 0.3406 -0.0186 0.2903 0.0037 -0.1392 -0.3137 25 FE2 3d1- 0.1689 -0.1113 -0.0657 -0.1257 0.0468 0.0040 -0.0884 0.0019 0.1069 0.3681 26 FE2 4f3- 0.0000 0.0005 0.0001 -0.0002 -0.0003 0.0024 0.0004 -0.0194 0.0003 0.0010 27 FE2 4f2- -0.0001 0.0036 0.0044 -0.0054 -0.0083 -0.0018 0.0330 0.0011 0.0031 0.0364 28 FE2 4f1- 0.0022 -0.0033 0.0008 0.0155 -0.0104 0.0015 -0.0238 -0.0008 -0.0119 -0.0005 29 H23 1s -0.0825 0.0750 0.1495 -0.2727 -0.1922 -0.0078 0.1139 -0.0001 0.0224 -0.0730 30 H23 1s -0.1180 0.0448 0.0505 -0.2168 -0.1908 -0.0046 0.0427 0.0017 0.0235 -0.0015 31 O1 2py 0.0866 -0.0856 -0.1215 -0.0802 0.0018 0.0709 -0.0534 0.0473 -0.0486 -0.0344 32 O1 2py -0.1891 0.1413 0.1723 0.1853 0.0433 -0.1238 0.0832 -0.0848 0.0929 0.0500 33 O1 2py -0.1765 0.0276 0.0609 0.1142 -0.0325 0.1846 -0.1321 0.0815 0.0252 -0.1090 34 O1 3d2- -0.1092 0.0584 0.0934 0.2553 0.0191 0.4180 -0.2740 0.3789 -0.1778 -0.1944 35 O1 3d1- 0.0511 0.0930 0.2212 0.0484 0.0284 -0.3722 -0.1786 0.4197 0.1223 -0.6218 36 O23 1s 0.1290 0.1700 -0.1072 0.2245 0.7120 -0.0406 0.6785 0.0197 0.1523 0.2077 37 O23 1s 0.0819 0.3187 -0.0877 -0.1050 0.2066 -0.0482 0.8955 0.0259 0.2768 0.1962 38 O23 2px -0.0779 0.1438 0.0851 0.1959 -0.0280 0.1189 -0.0432 0.0834 0.0153 0.0137 39 O23 2px 0.0716 -0.0862 -0.0125 -0.4947 -0.1931 -0.2175 0.2269 -0.1463 0.0041 -0.0809 40 O23 2px 0.0809 0.0124 -0.0588 -0.0738 -0.0616 0.2997 0.0989 0.1484 0.0357 0.0827 41 O23 2py 0.0613 0.0635 -0.1011 0.1589 -0.0521 -0.0573 -0.2030 -0.0545 -0.0675 -0.0429 42 O23 2py -0.2875 0.1522 0.3315 -0.4545 -0.2353 0.0868 0.5944 0.0999 0.1908 -0.0419 43 O23 2py -0.1910 0.0830 0.0123 0.0914 -0.1728 -0.1754 -0.1255 -0.0880 0.0987 -0.0877 44 O23 2pz 0.1648 -0.2785 0.2157 0.0737 -0.0739 -0.0105 0.1517 0.0046 0.0607 0.0265 45 O23 2pz -0.2099 0.6658 -0.3085 -0.1884 -0.0706 0.0181 -0.2182 -0.0083 -0.0831 -0.1412 46 O23 2pz -0.2947 1.1297 -0.3923 -0.2592 -0.0821 -0.0089 0.2175 0.0025 0.0114 0.0878 47 O23 3d2- -0.0815 -0.0129 0.2116 -0.4431 -0.4681 -0.3843 -0.3273 -0.3956 -0.4115 -0.1270 48 O23 3d1- -0.0609 -0.5286 0.3312 0.1159 0.1837 0.3987 -0.3284 -0.4277 0.0645 -0.1463 49 O23 3d0 0.1221 0.0179 -0.2184 0.1805 -0.0357 0.0352 -0.6196 -0.0172 -0.8401 0.2008 50 O23 3d1+ -0.0936 -0.4117 -0.0670 0.0041 0.0674 -0.6610 -0.0859 0.7277 -0.1140 0.6307 51 O23 3d2+ -0.0796 0.0771 -0.0117 0.5476 0.2903 -0.6974 -0.1808 -0.6698 0.0430 -0.1508 52 N12 1s -0.0121 -0.0653 -0.1076 0.1089 -0.1659 -0.0021 0.0317 0.0006 0.0242 -0.0212 53 N12 2px 0.0311 0.1037 0.1676 -0.1893 0.2843 -0.0017 -0.0588 -0.0009 -0.0606 0.0462 54 N12 2px -0.0064 -0.1841 -0.3426 0.2851 -0.4203 -0.1324 0.0599 0.0549 0.1433 -0.0711 55 N12 2py 0.0323 0.1693 0.2876 -0.3392 0.4968 0.0097 -0.1091 -0.0021 -0.1102 0.0802 56 N12 2py -0.0279 -0.2392 -0.6646 0.5413 -0.7131 0.0648 0.1435 -0.0281 0.1346 -0.1234 57 N12 2pz 0.0197 0.1480 0.2146 -0.2743 0.4240 0.0060 -0.0950 -0.0018 -0.0876 0.0695 58 N12 2pz -0.0322 -0.2294 -0.5426 0.3998 -0.6638 -0.0042 0.0879 0.0013 0.0078 -0.1155 59 N3 2py -0.0095 -0.0060 -0.0006 -0.0064 0.0000 -0.0027 -0.0037 0.0001 -0.0026 -0.0001 60 N3 2py -0.0055 0.0407 -0.0372 0.0201 0.0023 -0.0740 0.0069 0.0301 -0.0585 -0.0015 61 N45 1s -0.1000 0.0495 -0.0165 -0.0325 -0.0153 0.0092 -0.1603 -0.0018 0.1623 0.0789 62 N45 2px 0.2202 -0.0923 -0.0133 0.0152 0.0326 -0.0109 0.2114 0.0023 -0.2315 -0.1406 63 N45 2px 0.1066 0.1071 -0.0289 -0.0684 -0.0428 0.0270 -0.4936 -0.0575 0.5478 0.0589 64 N45 2py 0.4002 -0.1342 0.0357 0.0572 0.0327 -0.0219 0.3756 0.0036 -0.4073 -0.1964 65 N45 2py 0.1653 0.2085 -0.1530 -0.1630 -0.0910 0.0543 -0.9187 0.0186 0.9285 0.4122 66 N45 2pz -0.3293 0.1072 -0.0528 -0.0640 -0.0141 0.0179 -0.3162 -0.0033 0.3413 0.1501 67 N45 2pz -0.2253 -0.0851 0.1314 0.1734 0.0432 -0.0385 0.6697 0.0071 -0.6896 -0.4661 68 N6 2py 0.0099 0.0121 0.0298 0.0161 -0.0120 0.0002 0.0082 0.0004 -0.0066 0.0221 69 N6 2py -0.0043 0.0070 -0.0499 -0.0197 -0.0083 -0.0003 -0.0169 -0.0293 -0.0238 0.1488 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0024 0.0024 0.0021 0.0021 0.0020 0.0019 0.0019 0.0019 0.0018 0.0012 1 FE1 2py 0.0368 0.0056 0.0262 -0.0546 -0.0024 0.0007 -0.0007 0.0001 -0.0430 -0.0035 2 FE1 2py 0.4158 0.0521 0.3175 -0.6436 -0.0243 0.0098 -0.0087 0.0011 -0.5407 -0.0390 3 FE1 2py -0.5275 -0.0932 -0.4316 0.8457 0.0417 -0.0099 0.0118 -0.0015 0.7666 0.1052 4 FE1 2py 0.6205 -0.1032 0.1416 -0.1261 -0.2565 -0.0381 -0.0013 0.0000 -0.8346 -0.7331 5 FE1 2py 0.1059 -0.0592 0.0285 -0.0248 -0.0174 -0.0127 0.0023 -0.0031 -0.0420 -0.0320 6 FE1 3d2- 0.1963 -0.0116 0.0590 0.0799 0.0103 0.0045 0.0008 0.0000 0.1022 -0.0638 7 FE1 3d2- -0.5689 0.0640 -0.1109 -0.3718 -0.0077 -0.0084 -0.0041 0.0000 -0.3578 0.2795 8 FE1 3d2- 0.2231 -0.2442 0.1591 0.0526 0.1319 -0.0111 -0.0018 0.0043 0.2987 0.3532 9 FE1 3d1- -0.1051 0.0165 -0.0686 -0.0142 -0.0016 0.0049 0.0006 -0.0005 -0.0440 -0.0189 10 FE1 3d1- 0.2541 0.0095 0.2503 -0.1105 0.0233 -0.0061 -0.0037 0.0018 0.0733 0.0893 11 FE1 3d1- -0.2490 0.1508 -0.1108 -0.1476 0.0652 0.0393 0.0050 -0.0056 -0.0689 -0.0115 12 FE1 4f3- -0.0003 -0.0012 0.0075 -0.0061 0.0119 0.0141 0.9722 -0.1642 -0.0074 -0.0001 13 FE1 4f2- -0.1789 -0.0023 0.1470 -0.6438 0.2126 0.0145 -0.0030 0.0013 0.6529 -0.0707 14 FE1 4f1- 0.3616 0.3106 -0.8239 -0.2325 0.0154 0.0097 0.0052 -0.0014 0.0351 0.0674 15 FE2 2py -0.0002 0.0749 0.0276 0.0060 0.0184 0.0007 -0.0003 0.0002 0.0014 0.0337 16 FE2 2py -0.0016 0.8442 0.3221 0.0739 0.2123 0.0099 -0.0035 0.0027 0.0140 0.4973 17 FE2 2py 0.0043 -0.9978 -0.3975 -0.0923 -0.2867 -0.0112 0.0046 -0.0033 -0.0307 -0.7750 18 FE2 2py -0.1565 0.3281 0.1695 0.1125 0.3864 0.0105 -0.0038 0.0025 0.2498 1.6019 19 FE2 2py 0.0308 0.0896 0.0136 0.0155 -0.0005 0.0130 -0.0030 0.0029 0.0614 -0.1277 20 FE2 3d2- 0.0783 -0.1142 -0.0083 -0.0132 -0.0089 0.0138 0.0005 -0.0004 0.0267 0.0918 21 FE2 3d2- -0.1823 0.3045 0.0341 0.0230 0.0259 -0.0364 -0.0021 0.0016 -0.0797 -0.2829 22 FE2 3d2- 0.1004 -0.0954 0.0009 -0.0474 -0.0484 0.0115 0.0071 -0.0050 -0.0391 0.0360 23 FE2 3d1- 0.0199 0.1612 0.0385 -0.0046 0.0001 0.0069 -0.0004 0.0003 -0.0222 -0.2142 24 FE2 3d1- -0.0551 -0.4445 -0.1274 0.0314 -0.0034 -0.0157 0.0016 -0.0009 0.0901 0.6765 25 FE2 3d1- -0.0557 0.0857 0.0256 -0.0312 0.1627 0.0152 0.0016 -0.0019 0.1077 -0.1604 26 FE2 4f3- 0.0005 0.0013 0.0012 -0.0004 0.0017 -0.0321 -0.1657 -0.9847 0.0010 0.0001 27 FE2 4f2- 0.0275 -0.0896 -0.0516 0.0480 0.6072 -0.7677 0.0076 0.0245 -0.1139 -0.0761 28 FE2 4f1- 0.0141 0.1093 0.0734 -0.0814 -0.7248 -0.6359 0.0214 0.0164 0.1655 0.0897 29 H23 1s -0.1482 -0.0313 -0.1830 0.0361 0.0274 0.0051 0.0021 -0.0007 0.1569 -0.0570 30 H23 1s -0.0104 -0.0980 0.1358 0.0517 0.0522 0.0325 -0.0028 0.0003 -0.2907 0.0753 31 O1 2py -0.0535 0.0150 0.0183 -0.0260 0.0201 -0.0087 0.0148 -0.0081 -0.0537 0.0602 32 O1 2py 0.1334 -0.0152 -0.0348 0.0921 -0.0408 0.0193 -0.0192 0.0112 0.1738 -0.1512 33 O1 2py -0.2263 0.0890 -0.0970 -0.0077 -0.0347 0.0121 -0.0432 0.0113 0.0099 -0.1375 34 O1 3d2- -0.5068 0.0422 -0.1383 -0.0600 -0.0109 -0.0321 0.0843 -0.0207 -0.2794 0.0978 35 O1 3d1- 0.2584 0.0129 0.0625 0.1378 0.0671 -0.0109 -0.0535 -0.0016 0.1923 0.0922 36 O23 1s 0.3220 -0.5019 -0.1994 0.4919 -0.0868 -0.0258 0.0079 -0.0018 0.2670 0.4088 37 O23 1s 0.7144 -0.5083 -0.2474 0.7732 -0.1680 -0.0610 0.0102 -0.0018 0.1545 0.1715 38 O23 2px 0.0697 0.0759 0.0356 -0.0238 -0.0179 0.0096 0.0269 -0.0147 0.0182 -0.1511 39 O23 2px -0.1368 -0.2261 -0.1428 0.1539 0.0483 -0.0170 -0.0362 0.0210 -0.0470 0.3045 40 O23 2px 0.1111 -0.2121 0.0368 0.0612 0.0371 0.0005 -0.0689 0.0200 0.0712 0.2149 41 O23 2py 0.0145 0.1637 0.0984 -0.0906 0.0112 -0.0007 -0.0165 0.0088 -0.0714 -0.1325 42 O23 2py 0.0313 -0.4284 -0.3170 0.4453 -0.0022 0.0087 0.0276 -0.0140 0.2573 0.2085 43 O23 2py -0.2703 -0.1705 -0.1290 0.1016 0.0043 0.0301 0.0476 -0.0123 0.1571 0.1166 44 O23 2pz -0.0453 -0.1791 -0.0615 -0.0591 0.0708 0.0137 0.0007 -0.0013 0.0820 0.4199 45 O23 2pz 0.3004 0.3501 0.0830 0.2346 -0.2423 -0.0257 0.0008 0.0024 -0.1974 -1.3050 46 O23 2pz 0.0131 -0.1905 -0.0611 -0.2064 -0.1004 0.0159 0.0141 -0.0146 -0.3761 -0.6886 47 O23 3d2- -0.3855 -0.2386 -0.3359 0.2044 -0.0484 -0.0276 -0.0797 0.0200 0.1622 0.1446 48 O23 3d1- 0.1047 0.4976 0.1204 0.5919 0.1034 -0.0077 0.0616 0.0010 0.4245 -0.4783 49 O23 3d0 0.4915 -0.3465 0.2642 0.1183 0.0540 0.0301 -0.0022 -0.0002 0.0410 0.2196 50 O23 3d1+ -0.2332 0.2726 -0.0034 0.1812 -0.0216 0.0044 -0.0940 -0.0026 0.0230 -0.3854 51 O23 3d2+ -0.3542 0.1839 0.0334 -0.1885 0.0111 -0.0252 -0.1518 0.0374 -0.4174 0.0284 52 N12 1s -0.0170 -0.0012 -0.0251 0.0416 0.0017 0.0004 0.0004 -0.0001 0.0473 -0.0052 53 N12 2px -0.0114 0.0035 0.0390 -0.0939 -0.0080 -0.0034 -0.0023 0.0012 -0.1069 0.0032 54 N12 2px -0.0330 0.0904 -0.0481 0.0036 -0.0274 0.0103 0.0215 -0.0017 -0.0897 -0.0885 55 N12 2py 0.0461 0.0112 0.0949 -0.1659 -0.0179 -0.0051 -0.0023 0.0000 -0.2026 -0.0267 56 N12 2py 0.0237 -0.0280 -0.0251 0.0322 -0.0078 0.0077 -0.0085 -0.0010 0.0265 -0.0126 57 N12 2pz 0.0551 0.0127 0.0747 -0.1129 -0.0115 -0.0051 -0.0018 0.0003 -0.1328 -0.0286 58 N12 2pz 0.1431 -0.0344 -0.0068 0.0629 -0.0204 -0.0205 -0.0016 0.0028 0.0113 -0.0800 59 N3 2py 0.0291 0.0025 0.0117 -0.0009 -0.0016 0.0004 -0.0007 0.0006 -0.0071 -0.0105 60 N3 2py 0.0381 -0.0900 0.0280 0.0160 0.0210 -0.0043 0.0115 0.0005 0.0925 0.0769 61 N45 1s -0.0027 -0.0495 -0.0101 0.0003 0.0033 -0.0008 -0.0002 -0.0003 0.0100 0.0096 62 N45 2px -0.0181 0.1111 0.0203 -0.0008 0.0048 0.0022 -0.0019 -0.0029 -0.0164 0.0004 63 N45 2px -0.0475 0.0112 0.0250 0.0432 0.0440 0.0141 -0.0080 -0.0331 0.0166 0.2296 64 N45 2py -0.0087 0.2064 0.0510 0.0046 0.0208 0.0025 0.0007 0.0022 -0.0201 0.0668 65 N45 2py -0.0157 -0.0281 0.0361 0.0455 0.0845 -0.0054 0.0016 0.0218 0.0454 0.1617 66 N45 2pz 0.0040 -0.1672 -0.0359 0.0057 0.0005 0.0000 0.0003 -0.0002 0.0289 0.0083 67 N45 2pz 0.0494 -0.0457 -0.0452 -0.0076 -0.0883 0.0169 -0.0014 0.0018 -0.0449 -0.3092 68 N6 2py 0.0112 0.0081 0.0080 0.0027 0.0064 -0.0010 -0.0011 -0.0016 0.0038 0.0337 69 N6 2py 0.0325 -0.0186 -0.0030 -0.0148 0.0043 -0.0165 -0.0002 -0.0213 0.0082 -0.1167 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0001 -0.0051 0.0000 0.0064 -0.0066 0.0017 0.0021 0.0022 -0.0003 0.0019 2 FE1 2py -0.0181 -0.0719 0.0127 0.0795 -0.1930 0.0099 0.0864 0.0972 -0.0104 -0.0743 3 FE1 2py 0.0646 0.1537 -0.0003 -0.1317 0.2971 -0.0065 -0.1922 -0.2182 0.0212 0.1329 4 FE1 2py -0.8263 0.4792 -1.1806 -0.8528 1.9214 -1.0603 0.5065 0.6140 0.0460 -0.1061 5 FE1 2py -0.1380 -0.0204 0.0397 -0.1836 -0.2151 -0.1684 0.0097 0.0150 0.0121 -0.3282 6 FE1 3d2- -0.1024 -0.0214 0.0252 -0.0243 0.0485 -0.0805 -0.0211 -0.0235 0.0070 -0.0208 7 FE1 3d2- 0.5107 -0.0201 0.0370 0.3037 -0.5232 0.4395 0.1092 0.1285 -0.0454 0.0544 8 FE1 3d2- -0.9126 -0.2458 1.4223 0.2754 0.1876 -0.9779 -0.4382 -0.4912 0.0775 0.3269 9 FE1 3d1- -0.1517 0.0464 -0.0349 -0.0879 0.1019 0.0270 -0.0013 -0.0112 0.0016 0.0211 10 FE1 3d1- 0.7032 -0.3304 0.2254 0.5775 -0.7968 0.0253 0.0550 0.1060 -0.0252 -0.1221 11 FE1 3d1- -1.0110 0.2311 0.0779 -0.5201 -0.4107 1.2926 -0.3642 -0.6195 -0.0103 -0.3821 12 FE1 4f3- 0.0018 -0.0016 -0.0021 -0.0029 -0.0003 -0.0004 -0.0065 0.0013 -0.0309 -0.0022 13 FE1 4f2- -0.0496 0.0210 -0.0905 -0.1134 0.1076 -0.0327 0.0220 0.0197 0.0046 -0.0158 14 FE1 4f1- 0.0346 0.0233 0.0560 -0.0215 0.0319 -0.0334 0.0023 0.0061 -0.0002 -0.0101 15 FE2 2py -0.0021 -0.0006 0.0051 -0.0002 -0.0026 0.0024 0.0009 0.0007 -0.0003 0.0017 16 FE2 2py -0.0388 -0.0268 0.0555 -0.0279 -0.0442 0.0963 0.0153 -0.0049 -0.0015 -0.0550 17 FE2 2py 0.0636 0.0228 -0.1357 0.0673 0.0818 -0.1776 -0.0290 0.0098 0.0037 0.0973 18 FE2 2py -0.2386 0.1838 0.7271 -0.4258 -0.3525 0.5650 -0.1807 -0.3714 0.0074 -0.2178 19 FE2 2py 0.0680 -0.1586 0.0078 0.0982 -0.0302 0.1851 -0.1013 -0.1908 0.0329 -0.1055 20 FE2 3d2- -0.0231 -0.0185 -0.0011 0.0570 0.0874 0.0723 -0.0160 -0.0309 -0.0005 -0.0127 21 FE2 3d2- 0.1077 0.0428 -0.0004 -0.1910 -0.3717 -0.2496 0.0808 0.1383 -0.0030 0.0105 22 FE2 3d2- -0.4142 -0.1226 -0.1072 0.3817 0.9309 0.7729 -0.1538 -0.2695 -0.0002 0.2630 23 FE2 3d1- 0.0589 -0.0145 0.0387 0.0130 0.0018 0.0812 0.0184 0.0076 -0.0050 -0.0202 24 FE2 3d1- -0.2036 0.0876 -0.1503 -0.0712 0.0317 -0.3461 -0.1272 -0.0968 0.0279 0.0489 25 FE2 3d1- 0.0411 0.3335 1.1386 -0.3214 -0.0637 1.4774 0.1685 -0.0472 -0.0668 0.0990 26 FE2 4f3- 0.0006 0.0002 0.0005 0.0009 0.0003 0.0006 0.0052 -0.0016 0.0256 -0.0007 27 FE2 4f2- 0.0046 -0.0405 -0.0363 0.0445 0.0009 0.0026 -0.0115 -0.0117 0.0008 -0.0138 28 FE2 4f1- 0.0035 0.0633 0.0510 -0.0335 0.0131 0.0187 -0.0006 -0.0063 -0.0012 -0.0124 29 H23 1s -0.1868 1.5760 -0.4311 0.6651 -0.3037 -0.1704 -0.4278 -0.4105 0.0283 0.0601 30 H23 1s 1.5225 0.4391 0.3272 -2.0058 2.0435 -0.5828 -0.5318 -0.7160 0.1443 0.3574 31 O1 2py -0.0705 0.0527 0.1905 0.1615 0.2073 0.0059 0.0860 0.0065 -0.1422 0.2077 32 O1 2py 0.2013 -0.1634 -0.5156 -0.3577 -0.6392 0.0307 -0.2321 -0.0614 0.3522 -0.6239 33 O1 2py 0.4982 0.1644 -0.2919 0.3262 -0.1253 0.1669 0.2039 0.1397 -0.7470 0.6042 34 O1 3d2- -0.0408 0.0529 -0.0058 -0.0909 0.0960 0.0229 0.0685 0.0868 0.0470 0.0170 35 O1 3d1- 0.0725 -0.0004 0.0080 0.0010 0.0190 0.1115 -0.0223 0.0365 -0.0336 0.0371 36 O23 1s -0.9373 0.1344 -0.3629 -0.2753 0.5899 0.1134 0.8349 0.9289 -0.0754 -0.0322 37 O23 1s -1.7286 0.4080 -1.0958 -0.6192 1.4012 0.1344 1.9253 2.1731 -0.1663 -0.0922 38 O23 2px -0.0771 -0.2480 -0.1973 0.0683 -0.4302 0.0609 0.1769 -0.0120 -0.2205 -0.2461 39 O23 2px -0.1235 1.0813 0.3765 -0.4776 1.7300 -0.4287 -0.5006 -0.0843 0.5773 0.7922 40 O23 2px -0.5723 0.0292 0.2940 -0.3577 0.5673 -0.3974 -0.1459 -0.7091 -1.0562 -0.3885 41 O23 2py -0.2851 -0.3085 0.0869 0.4849 -0.3290 0.1902 0.1627 0.3178 0.0790 0.0364 42 O23 2py 0.2104 1.5135 -0.4971 -1.6570 1.7179 -0.8422 -0.6163 -1.0171 -0.1376 -0.0031 43 O23 2py -0.0083 0.4456 0.1782 0.3733 0.7263 -0.1974 -0.3685 -0.1358 0.6764 0.9091 44 O23 2pz -0.0586 0.1913 0.4404 -0.1290 -0.2749 0.0516 0.0547 0.0396 -0.0167 -0.0704 45 O23 2pz -0.1687 -0.3668 -1.4759 0.0638 1.2219 -0.4205 -0.1272 -0.0774 0.0715 0.1905 46 O23 2pz -1.0523 0.8673 0.2372 -0.8022 0.0128 0.8236 0.5085 0.4936 -0.1325 -0.7072 47 O23 3d2- -0.4114 -0.6647 0.0266 -0.3440 0.1995 0.0478 0.1497 0.1079 -0.0518 -0.0572 48 O23 3d1- -0.2259 0.1317 0.0217 -0.1953 0.2199 -0.1127 0.0727 0.0023 0.0328 -0.0211 49 O23 3d0 0.0811 0.5288 -0.1650 -0.0029 -0.1248 -0.0437 -0.1086 -0.1183 0.0127 -0.1313 50 O23 3d1+ -0.2201 0.0700 -0.0003 -0.1278 0.1038 -0.1779 -0.0711 0.0531 -0.0427 -0.0635 51 O23 3d2+ 0.1908 0.4391 -0.0326 0.0770 -0.0034 -0.0078 0.0190 0.0004 -0.0896 0.0368 52 N12 1s 0.0525 0.0037 -0.0182 -0.0124 -0.0372 0.0170 0.0114 -0.0011 0.0012 -0.0017 53 N12 2px -0.1333 -0.0187 0.3056 0.1799 -0.0142 -0.3620 0.3842 -0.5765 0.0644 -0.1357 54 N12 2px 0.1842 0.0752 -0.3744 -0.0469 -0.0153 0.0847 0.5432 -0.3107 0.1744 -0.3484 55 N12 2py -0.2112 0.0419 -0.0074 0.0442 0.2774 -0.1777 -0.1811 0.4761 -0.0455 -0.2162 56 N12 2py 0.3431 0.0390 -0.2149 0.1283 0.0712 -0.0502 0.0450 0.6398 -0.1387 -0.3278 57 N12 2pz -0.2210 -0.0349 -0.0535 -0.2113 -0.2249 0.4458 -0.1614 -0.3345 0.0238 0.4148 58 N12 2pz 0.2759 -0.0360 -0.1099 -0.0018 -0.0067 -0.0914 0.1045 0.1209 0.0038 0.5795 59 N3 2py 0.0304 0.0500 -0.2609 -0.0586 0.1513 0.0755 0.5234 -0.0187 0.0064 0.0656 60 N3 2py 0.0360 -0.0180 0.2195 0.1865 0.0584 -0.2151 0.3995 -0.0186 0.0819 0.2023 61 N45 1s 0.0199 0.0131 0.0048 0.0013 -0.0254 -0.0091 0.0051 0.0094 -0.0057 0.0087 62 N45 2px -0.0167 -0.0388 -0.0345 0.1443 0.1827 0.2145 -0.1171 -0.1932 -0.6269 -0.3912 63 N45 2px 0.0790 0.0771 0.0147 -0.1258 -0.2617 -0.2461 -0.0199 0.0153 -0.4882 -0.4487 64 N45 2py -0.0545 0.0044 0.0580 -0.0144 0.0213 0.1091 0.0981 0.0989 0.3483 -0.1001 65 N45 2py 0.0329 0.1895 0.3728 -0.2195 -0.1946 0.1593 0.2549 0.2581 0.2295 0.0320 66 N45 2pz 0.0207 0.1578 0.2894 -0.0854 0.0279 0.3661 0.1670 0.1304 -0.0435 -0.3052 67 N45 2pz -0.0161 -0.0911 -0.2205 0.0929 0.0648 -0.2982 -0.0113 -0.0008 0.0255 -0.4072 68 N6 2py -0.0129 0.0299 0.0444 -0.1447 -0.1540 -0.1726 0.0842 0.1689 -0.3682 0.3235 69 N6 2py -0.0526 0.0168 0.1605 -0.0032 0.1233 0.2545 0.0517 0.0966 -0.2959 0.4405 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0004 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0037 0.0003 0.0051 -0.0041 -0.0003 -0.0080 0.0213 -0.0102 -0.0241 -0.0091 2 FE1 2py -0.1250 -0.0096 -0.0808 0.0646 0.0032 0.0474 -0.0035 -0.0026 -0.0074 0.0033 3 FE1 2py 0.2675 0.0190 0.1640 -0.1927 -0.0360 -0.1635 0.0336 -0.0055 -0.0080 -0.0196 4 FE1 2py -1.3121 -0.0201 -1.2089 2.5751 0.7112 1.7423 -0.3497 -0.0243 -0.0659 0.4510 5 FE1 2py -0.5665 -0.0304 -0.3771 0.4319 -0.2207 -0.1959 -0.5242 0.3309 0.7332 -0.2304 6 FE1 3d2- 0.0144 0.0077 0.0203 0.0680 0.0523 -0.0309 -0.0169 0.0029 0.0117 0.0056 7 FE1 3d2- -0.0561 -0.0469 -0.0827 -0.5198 -0.3595 0.0710 0.1159 -0.0248 -0.0843 -0.0572 8 FE1 3d2- 0.1116 0.0753 0.2003 0.6812 1.8168 -3.1578 0.1838 0.0255 0.1685 0.0130 9 FE1 3d1- 0.0048 0.0005 0.0008 -0.0203 -0.0156 0.0606 -0.0120 0.0086 0.0204 0.0045 10 FE1 3d1- 0.0013 -0.0114 0.0014 -0.1253 0.0286 -0.4302 0.1000 -0.0562 -0.1371 -0.0519 11 FE1 3d1- 0.4445 -0.0066 0.4437 -1.7703 -2.5448 0.2521 -0.2472 0.0764 0.2814 0.0210 12 FE1 4f3- 0.0052 -0.0464 0.0022 0.0028 0.0024 -0.0012 -0.0006 0.0157 -0.0070 0.0015 13 FE1 4f2- -0.0249 0.0060 0.0019 0.0867 0.0225 0.0765 -0.0028 0.0021 0.0014 0.0025 14 FE1 4f1- -0.0289 -0.0027 -0.0131 0.0010 0.0186 -0.0079 -0.0133 -0.0071 -0.0138 0.0071 15 FE2 2py -0.0025 -0.0004 -0.0087 0.0002 -0.0063 0.0017 0.0199 -0.0016 -0.0097 -0.0036 16 FE2 2py 0.0476 0.0136 0.2430 -0.0131 0.0379 -0.0390 -0.0128 0.0005 0.0022 -0.0057 17 FE2 2py -0.0813 -0.0256 -0.4873 0.0303 -0.0821 0.0933 0.0488 -0.0036 -0.0155 0.0190 18 FE2 2py 0.6588 0.1268 1.8586 -0.5005 0.1312 -0.7766 -0.1866 -0.0549 -0.0663 -0.1550 19 FE2 2py 0.3597 0.0954 0.6315 0.2398 0.1171 -0.4208 0.4052 -0.1386 -0.2502 0.6027 20 FE2 3d2- -0.0365 -0.0004 -0.0266 0.0576 -0.0609 -0.0313 -0.0122 0.0008 0.0062 0.0154 21 FE2 3d2- 0.1574 0.0044 0.1373 -0.2771 0.3270 0.1784 0.0565 -0.0019 -0.0301 -0.0934 22 FE2 3d2- -0.5386 -0.0342 -0.5041 0.9987 -2.1911 -0.6023 0.1884 0.0339 0.1213 0.3401 23 FE2 3d1- 0.0053 0.0037 0.0505 0.0199 -0.0260 -0.0051 -0.0061 -0.0028 -0.0086 -0.0172 24 FE2 3d1- -0.0118 -0.0171 -0.2858 -0.1247 0.1265 -0.0100 0.0170 0.0114 0.0448 0.1023 25 FE2 3d1- 0.0410 0.0753 1.7680 0.0750 -1.5048 -0.6813 0.2519 -0.0105 -0.0650 -0.3737 26 FE2 4f3- 0.0020 -0.0100 0.0002 0.0001 0.0009 0.0000 0.0005 -0.0126 0.0059 0.0005 27 FE2 4f2- 0.0127 0.0000 -0.0221 -0.0137 -0.0060 0.0082 -0.0160 -0.0042 -0.0067 0.0069 28 FE2 4f1- -0.0044 0.0004 0.0174 -0.0168 -0.0031 -0.0052 -0.0130 -0.0029 -0.0051 -0.0004 29 H23 1s 0.1552 -0.0042 -0.0304 0.3411 -0.0342 -0.6420 -0.0207 0.2604 0.6263 -0.0472 30 H23 1s -0.1323 0.0430 -0.7083 -0.4021 -0.0945 1.0467 0.1773 -1.1778 -2.7295 0.4554 31 O1 2py -0.0187 -0.2138 0.0198 -0.0155 0.0947 0.0469 0.0050 -0.0054 0.0320 -0.0136 32 O1 2py 0.1283 0.5720 -0.0719 -0.1299 -0.4121 -0.0644 -0.0647 -0.0082 -0.1142 0.0711 33 O1 2py 0.4204 -1.4613 -0.2752 -1.5841 0.1778 1.8155 0.1612 0.1144 -0.2470 -0.3215 34 O1 3d2- -0.1142 0.1022 0.0455 0.1914 0.0304 0.0185 0.0059 0.0034 0.0123 0.0024 35 O1 3d1- -0.0312 -0.0176 0.0561 0.0570 -0.1164 -0.0102 0.0396 0.0618 -0.0200 -0.0088 36 O23 1s -0.4738 0.0163 0.7427 0.9754 0.6179 1.3583 -0.1552 0.0494 0.0307 -0.0862 37 O23 1s -1.1962 0.0374 1.6015 2.8513 1.5585 3.5279 -0.4271 0.3029 0.4787 -0.2849 38 O23 2px 0.0641 -0.3108 0.0283 -0.0146 -0.0906 -0.0194 -0.0021 -0.0481 -0.0287 -0.0022 39 O23 2px -0.2981 0.8504 -0.1021 0.5580 0.5352 0.1370 -0.0026 0.1220 0.0770 0.0390 40 O23 2px -0.0136 -2.1516 -0.0467 1.3611 -0.1372 -1.8142 0.0247 -0.3907 -1.4748 0.5539 41 O23 2py -0.0390 0.1692 0.0543 -0.1027 0.0320 0.0826 -0.0029 0.0141 -0.0238 -0.0283 42 O23 2py 0.0359 -0.4262 -0.2207 0.8420 0.1063 0.0440 -0.1095 -0.0711 -0.0070 0.2137 43 O23 2py 0.0903 1.2434 -0.9169 -1.2133 0.0728 0.6831 0.4020 -1.3093 -2.6277 0.1378 44 O23 2pz -0.3201 -0.0379 -0.0282 -0.1985 -0.0501 -0.1608 0.0059 0.0124 0.0284 -0.0389 45 O23 2pz 0.7972 0.1136 -0.1870 1.0262 0.2744 0.9707 -0.0625 -0.0398 -0.0785 0.2800 46 O23 2pz -3.1138 -0.4090 -2.4694 -0.9379 -3.7913 0.9758 -0.6698 0.3511 0.7550 -0.2686 47 O23 3d2- -0.0201 -0.0864 0.0551 0.0176 0.0046 0.1608 -0.0283 0.0102 0.0147 0.0210 48 O23 3d1- -0.1828 0.0076 -0.1168 0.1483 -0.0190 0.0685 -0.0263 -0.0395 0.0591 -0.0074 49 O23 3d0 0.0614 0.0102 0.0765 -0.0454 -0.0348 0.0366 -0.0485 0.0053 0.0180 0.0053 50 O23 3d1+ -0.0661 -0.0334 -0.1306 0.0252 0.1286 0.0462 -0.0730 0.0999 -0.0270 0.0188 51 O23 3d2+ -0.0891 -0.1726 0.0331 0.2274 0.0341 -0.0790 0.0229 0.0124 -0.0019 -0.0046 52 N12 1s 0.0054 0.0043 0.0348 -0.0256 -0.0729 -0.0967 0.5263 -0.3389 -0.9095 -0.0930 53 N12 2px 0.1107 0.1564 0.0944 0.1581 -0.2707 0.3049 0.2187 0.6758 -0.2251 -0.0788 54 N12 2px 0.1133 0.3507 0.1317 0.0475 -0.7056 1.0189 -0.3186 -1.1180 0.1642 0.2174 55 N12 2py 0.0984 -0.0741 0.1225 -0.2192 -0.2041 -0.2872 0.2392 -0.3282 0.2012 -0.1183 56 N12 2py -0.2238 -0.1980 -0.1420 0.0877 -0.2217 0.0223 -0.2258 0.4303 -0.5117 0.2306 57 N12 2pz -0.1278 -0.0137 -0.1808 0.1152 0.4015 -0.0014 -0.3272 -0.1565 -0.2906 0.1818 58 N12 2pz -0.2736 -0.0226 -0.2128 0.6771 1.0606 0.1012 0.6638 0.1264 0.1561 -0.2750 59 N3 2py -0.0338 0.0866 -0.0310 -0.2870 0.0941 -0.4040 -0.1349 0.3665 -0.1340 0.0785 60 N3 2py -0.2461 0.1585 -0.2076 -0.0448 0.4683 -0.8346 0.2710 -0.5108 0.3138 -0.2097 61 N45 1s -0.0343 -0.0021 -0.0550 0.0055 -0.0096 0.0092 -0.1345 -0.0633 -0.2858 -1.3097 62 N45 2px -0.1125 0.4196 -0.1385 -0.0447 0.2635 0.0316 0.4557 -0.2068 0.2196 -0.1287 63 N45 2px 0.0438 0.3756 0.0382 -0.4388 0.9695 0.2426 -0.6838 0.2762 -0.3371 0.0180 64 N45 2py 0.4414 -0.2037 -0.4374 0.1905 -0.0027 -0.0451 -0.1099 0.1708 -0.0693 -0.2716 65 N45 2py 0.4168 -0.1639 0.1691 -0.0141 0.1371 0.0019 0.1191 -0.2197 0.0799 0.0803 66 N45 2pz 0.4682 0.0574 -0.3687 0.1358 0.2143 0.0241 0.3325 0.0991 0.1679 -0.0552 67 N45 2pz 0.4775 0.0421 -0.7974 0.1381 0.7151 0.0972 -0.4176 -0.1457 -0.2275 0.3678 68 N6 2py 0.2542 0.2468 -0.1120 0.1177 -0.2369 -0.0346 -0.4320 -0.2067 0.0136 -0.0066 69 N6 2py 0.1106 0.2152 0.0383 0.3603 -0.7715 -0.2106 0.6268 0.2871 0.0038 -0.0056 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0373 -0.0006 0.0320 -0.0241 0.0512 -0.0152 0.2301 0.9619 -0.7632 2 FE1 2py 0.0021 0.0000 0.0069 -0.0127 0.0064 -0.0125 0.1395 0.6668 -0.5375 3 FE1 2py 0.0505 -0.0011 0.0296 0.0023 0.0613 0.0229 -0.0441 -0.4018 0.3437 4 FE1 2py -0.3616 -0.0046 -0.2363 -0.2948 -0.7700 0.5730 -0.6199 0.1085 -0.4989 5 FE1 2py 0.0058 0.0217 0.5430 0.5120 0.6467 -2.9473 -2.2181 0.0846 -0.6102 6 FE1 3d2- 0.0051 0.0001 -0.0045 0.0048 -0.0045 -0.0048 -0.0034 -0.0031 0.0021 7 FE1 3d2- -0.0296 -0.0013 0.0257 -0.0323 0.0660 0.0418 0.0356 0.0442 -0.0160 8 FE1 3d2- 0.8061 0.0230 1.3270 0.6250 -0.2100 0.8959 0.7910 -0.1001 0.3407 9 FE1 3d1- 0.0075 -0.0009 -0.0040 -0.0015 0.0011 -0.0033 -0.0032 -0.0058 0.0012 10 FE1 3d1- -0.0291 0.0068 0.0682 0.0432 0.0207 0.0440 0.0613 0.0601 -0.0069 11 FE1 3d1- 0.3605 -0.0677 -0.9678 -0.7492 1.0484 0.3502 0.2079 -0.0317 0.1974 12 FE1 4f3- 0.0000 0.0101 0.0001 -0.0004 -0.0009 -0.0002 0.0012 0.0000 0.0003 13 FE1 4f2- -0.0141 0.0000 -0.0014 0.0028 -0.0106 -0.0047 -0.0020 -0.0035 -0.0007 14 FE1 4f1- -0.0006 -0.0001 -0.0038 -0.0044 0.0058 0.0054 0.0002 -0.0018 0.0007 15 FE2 2py 0.0140 0.0013 -0.0032 0.0343 -0.0138 -0.0129 -0.1890 0.7936 0.9438 16 FE2 2py 0.0053 -0.0014 -0.0022 -0.0021 -0.0040 -0.0130 -0.1015 0.5381 0.6542 17 FE2 2py 0.0014 0.0052 0.0008 0.0491 -0.0063 0.0174 0.0065 -0.3041 -0.4001 18 FE2 2py 0.3033 -0.0356 -0.0525 -0.5175 0.0534 0.5046 0.1713 0.1161 0.4354 19 FE2 2py 0.3919 -0.0060 -0.3545 0.2407 -0.3054 -0.8249 3.0829 -0.1526 0.8273 20 FE2 3d2- -0.0021 -0.0014 -0.0027 -0.0040 0.0053 0.0008 0.0033 -0.0010 0.0007 21 FE2 3d2- -0.0097 0.0069 0.0198 0.0315 -0.0469 -0.0144 -0.0076 0.0102 -0.0028 22 FE2 3d2- 0.3656 -0.0402 -0.5250 -0.6051 0.9821 0.1991 -0.8257 -0.0331 -0.2092 23 FE2 3d1- 0.0076 0.0014 -0.0068 0.0025 0.0014 -0.0007 -0.0014 0.0032 -0.0021 24 FE2 3d1- -0.0341 -0.0057 0.0579 0.0003 -0.0255 0.0313 0.0011 -0.0223 0.0069 25 FE2 3d1- 0.6730 -0.0178 -0.7782 -0.5317 0.8033 -0.3056 0.7619 -0.0357 0.4140 26 FE2 4f3- -0.0006 0.0235 0.0009 -0.0014 -0.0002 0.0002 0.0007 0.0000 0.0002 27 FE2 4f2- -0.0052 -0.0008 0.0065 -0.0017 -0.0047 -0.0034 0.0077 0.0001 -0.0001 28 FE2 4f1- 0.0070 0.0007 -0.0001 0.0089 -0.0022 0.0047 -0.0010 -0.0010 0.0025 29 H23 1s -0.4420 0.0018 -0.1584 0.3955 0.1465 -0.1021 0.1370 -0.0255 0.0261 30 H23 1s 2.2571 -0.0307 0.6061 -2.4349 -1.2420 1.6750 -1.1041 -0.1813 -0.1723 31 O1 2py -0.0087 -0.0012 0.0052 -0.0064 -0.0065 0.0134 0.0044 -0.0019 0.0057 32 O1 2py 0.0369 -0.0282 -0.0764 0.0241 0.0818 -0.1265 -0.0303 0.0001 -0.0163 33 O1 2py -0.5897 0.3711 -0.1597 -0.4657 -0.5349 0.9795 -0.2443 0.0154 -0.1209 34 O1 3d2- 0.0004 -0.0197 0.0001 0.0087 -0.0035 -0.0303 0.0032 0.0024 0.0017 35 O1 3d1- -0.0003 0.0080 -0.0074 -0.0166 0.0110 0.0003 -0.0027 0.0013 0.0061 36 O23 1s -0.3295 0.0024 -0.1840 0.0054 -0.1223 -0.4233 0.0320 0.0025 0.0305 37 O23 1s -1.3327 0.0169 -0.7930 0.2978 -0.4563 -1.4862 0.1008 0.1253 -0.0436 38 O23 2px 0.0052 0.0009 -0.0050 0.0162 0.0184 -0.0165 0.0004 0.0278 -0.0139 39 O23 2px 0.0607 -0.0599 0.0633 -0.1585 -0.2398 0.1716 -0.0752 -0.1171 0.0386 40 O23 2px 1.7366 0.6530 0.5545 -1.1832 -0.2182 1.7098 -0.4671 -0.0813 0.0040 41 O23 2py -0.0182 0.0023 -0.0021 0.0167 0.0190 0.0005 0.0092 0.0450 -0.0134 42 O23 2py 0.2091 0.0191 -0.0245 -0.2487 -0.2480 0.0345 -0.1862 -0.2047 0.0382 43 O23 2py 1.7558 -0.4344 0.5457 -2.7647 -1.4921 4.9477 -1.3488 -0.1037 -0.2582 44 O23 2pz -0.0115 -0.0036 0.0326 -0.0213 0.0038 -0.0222 0.0336 0.0149 0.0074 45 O23 2pz -0.0020 0.0180 -0.3127 0.0717 -0.2072 0.0539 -0.1940 -0.0808 -0.1128 46 O23 2pz -0.7949 -0.1222 0.1358 -0.8256 2.1901 -0.1249 -2.3972 0.0768 -0.8675 47 O23 3d2- 0.0121 0.0189 -0.0129 -0.0026 0.0001 -0.0224 -0.0027 -0.0285 0.0270 48 O23 3d1- -0.0264 -0.0100 0.0115 0.0026 0.0112 0.0099 -0.0512 -0.0406 0.0071 49 O23 3d0 -0.0425 -0.0025 -0.0339 -0.0073 0.0147 0.0066 0.0230 0.0082 0.0112 50 O23 3d1+ -0.0131 0.0148 0.0143 0.0180 -0.0056 0.0067 -0.0248 -0.0249 -0.0028 51 O23 3d2+ -0.0041 0.0370 0.0107 0.0051 -0.0026 -0.0233 0.0067 0.0190 -0.0128 52 N12 1s -0.9136 0.0341 0.0351 0.2525 -0.0637 -0.2679 -0.1927 -0.0076 -0.0612 53 N12 2px -0.0362 0.2921 0.3923 0.1526 -0.0179 0.0536 0.0286 -0.0063 -0.0033 54 N12 2px -0.0681 -0.5816 -1.2332 -0.5503 0.0445 -0.1311 -0.0984 0.0548 -0.0479 55 N12 2py -0.0724 -0.1578 -0.0614 -0.0431 -0.4759 -0.1894 -0.1236 0.0224 -0.0502 56 N12 2py -0.1182 0.3065 0.0852 0.0715 0.9987 0.9291 0.4924 -0.0320 0.1266 57 N12 2pz -0.1268 -0.0044 -0.2330 0.0165 0.5639 -0.0569 -0.0253 0.0056 0.0026 58 N12 2pz 0.0014 0.0297 0.5960 0.0768 -1.6522 0.6134 0.3085 0.0169 -0.0243 59 N3 2py -0.0165 0.1672 -0.3606 -0.1880 -0.2096 -0.1329 -0.0769 0.0171 -0.0208 60 N3 2py 0.0031 -0.3219 1.1002 0.5938 0.4442 0.5665 0.3083 -0.0638 0.0993 61 N45 1s 0.3411 0.0818 -0.3556 0.1708 0.0563 -0.1036 0.3066 -0.0415 0.0682 62 N45 2px 0.0848 0.6531 -0.1603 -0.1620 0.2129 -0.0204 -0.0397 -0.0061 0.0057 63 N45 2px -0.2939 -1.0765 0.5506 0.4680 -0.7117 0.1311 0.0396 0.0558 -0.0125 64 N45 2py -0.1629 -0.4093 0.1402 -0.3766 0.0416 -0.1494 0.2165 -0.0038 0.0730 65 N45 2py 0.2940 0.6977 -0.3050 0.6496 -0.0390 0.6085 -0.9274 0.0407 -0.2541 66 N45 2pz -0.2173 -0.0681 0.1274 -0.6362 0.2190 -0.0987 0.0206 -0.0121 0.0246 67 N45 2pz 0.1937 0.1229 -0.0226 1.4353 -0.7505 0.0733 0.2670 -0.0121 -0.0745 68 N6 2py -0.1910 0.3551 0.2472 -0.1281 -0.1440 -0.0605 0.1535 0.0035 0.0367 69 N6 2py 0.4543 -0.5964 -0.6949 0.0620 0.5627 0.1960 -0.5195 -0.0281 -0.1269 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.0795 2.1847 0.4740 0.9470 1.8370 3.6715 0.0629 0.0315 0.0625 0.0311 2px 2.0706 2.2271 0.0000 0.0000 1.5318 3.6288 0.6177 0.3430 0.5445 1.1290 2pz 2.2577 2.5094 0.0000 0.0000 1.7281 3.4498 1.2377 1.5878 1.1356 0.5780 3d0 1.9274 1.0900 0.0000 0.0000 0.0050 0.0099 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1042 1.2307 0.0000 0.0000 0.0041 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0741 1.0844 0.0000 0.0000 0.0079 0.0092 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0021 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0022 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0667 2.2126 0.0000 0.0000 1.9223 3.2502 1.8579 -0.0124 1.6827 -0.0200 3d2- 1.0590 1.0823 0.0000 0.0000 0.0034 0.0135 0.0000 0.0000 0.0000 0.0000 3d1- 1.1083 1.2212 0.0000 0.0000 0.0031 0.0077 0.0000 0.0000 0.0000 0.0000 4f3- 0.0021 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0021 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.7633 14.8561 0.4740 0.9470 7.0428 14.0472 3.7762 1.9499 3.4254 1.7182 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.15009265 0.00000000 -19.66180914 Total nuclear -0.00113384 0.00000000 15.87369830 Total 0.14895882 0.00000000 -3.78811084 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.05966149 0.00000000 0.82347651 -215.23277681 0.00000000 -462.00062512 Total nuclear 184.04612900 0.00000000 -0.00060993 184.03777158 0.00000000 465.42392875 Total -31.01353250 0.00000000 0.82286659 -31.19500522 0.00000000 3.42330363 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.15616513) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 123.55703947 0.00000000 1.23521477 123.29736650 0.00000000 -246.85440597 Total nuclear -140.68472117 0.00000000 -0.00091489 -140.69725729 0.00000000 281.38197846 Total -17.12768170 0.00000000 1.23429988 -17.39989079 0.00000000 34.52757249 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 8552.7711418.58 Properties 600.43 662.05 Gradients 0.00 0.00 Total time10768.7814918.30 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 0.09 4.00 0.19 2.00 0.09 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 181.38 27.00 155.00 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 19204.0027184582.62 9080.0012513257.04 60 LUSCR2 22974.69 3870.00 451988.40 120.00 14168.61 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 37779.0030195245.30 13994.0012791950.27 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1464.11 0.14 TR2NSB 8 147.19 0.01 SIGMA1 14163 0.27 0.00 CNTRCT 390 0.26 0.00 SBDIAG 1 130.93 0.01 PCG 1 416.77 0.04 RESDIA 13 120.85 0.01 SIGMA 14 7769.54 0.72 DIADNS 24 357.72 0.03 TRDNS2O 1 187.40 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 10768.79 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Sat Dec 28 00:03:31 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Sat Dec 28 00:03:32 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe92/molcas Retour dans le repertoire de depart Debut de creation de variables Project=12+ Taches=automolcas CurrDir=/home/yannick/calculs/C2V/12/12+ WorkDir=/work1/yannick/Fer/C2V/12+/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fer/C2V/12+/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/12+/molcas/12+.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBIPH /work1/yannick/Fer/C2V/12+/molcas/12+.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/12+/molcas/12+.JobMix Existing link JOBOLD 12+.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/12+/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/12+/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/12+/molcas/purge.tmp009 Existing link ONEINT /work1/yannick/Fer/C2V/12+/molcas/12+.OneInt Existing link ORDINT /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt Existing link ORDINT1 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt1 Existing link ORDINT2 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt2 Existing link ORDINT3 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt3 Existing link ORDINT4 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt4 Existing link ORDINT5 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt5 Existing link ORDINT6 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt6 Existing link ORDINT7 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt7 Existing link ORDINT8 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt8 Existing link ORDINT9 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/12+/molcas/12+.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fer/C2V/12+/molcas/12+.returncode --- Start Module: automolcas at Tue Feb 4 13:17:24 CET 2003 Input File: /home/yannick/calculs/C2V/12/12+/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/12+/molcas/12+.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBIPH /work1/yannick/Fer/C2V/12+/molcas/12+.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/12+/molcas/12+.JobMix Existing link JOBOLD 12+.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/12+/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/12+/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/12+/molcas/purge.tmp009 Existing link ONEINT /work1/yannick/Fer/C2V/12+/molcas/12+.OneInt Existing link ORDINT /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt Existing link ORDINT1 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt1 Existing link ORDINT2 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt2 Existing link ORDINT3 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt3 Existing link ORDINT4 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt4 Existing link ORDINT5 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt5 Existing link ORDINT6 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt6 Existing link ORDINT7 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt7 Existing link ORDINT8 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt8 Existing link ORDINT9 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/12+/molcas/12+.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link RELAX /work1/yannick/Fer/C2V/12+/molcas/12+.Relax Making symbolic link EXTRACT /work1/yannick/Fer/C2V/12+/molcas/12+.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link VBWFN /work1/yannick/Fer/C2V/12+/molcas/12+.VbWfn Making symbolic link TRAINT /work1/yannick/Fer/C2V/12+/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fer/C2V/12+/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fer/C2V/12+/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fer/C2V/12+/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fer/C2V/12+/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fer/C2V/12+/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fer/C2V/12+/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fer/C2V/12+/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fer/C2V/12+/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fer/C2V/12+/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fer/C2V/12+/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fer/C2V/12+/molcas/12+.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fer/C2V/12+/molcas/12+.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fer/C2V/12+/molcas/12+.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fer/C2V/12+/molcas/12+.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fer/C2V/12+/molcas/12+.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fer/C2V/12+/molcas/12+.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fer/C2V/12+/molcas/12+.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fer/C2V/12+/molcas/12+.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fer/C2V/12+/molcas/12+.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fer/C2V/12+/molcas/12+.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fer/C2V/12+/molcas/12+.GV.off Making symbolic link GV1.off /work1/yannick/Fer/C2V/12+/molcas/12+.GV1.off Making symbolic link returncode /work1/yannick/Fer/C2V/12+/molcas/12+.returncode --- Start Module: rasscf at Tue Feb 4 13:17:25 CET 2003 Input File: yannick.temp_interpret.5067 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 13:17:25 grabit: MOLCASDISK is 1024 MBytes Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Tue Feb 4 12:02:47 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6940 Number of determinants 13236 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in Super-CI. Max iterations has been increased by two. 1 1 51 0 -291.48004599 0.00E+00 1 24 4 -0.48E+01 -0.19E+00 0.91 0.00 SX NO 2.98 No convergence in the CI section: MAXJT will be increased to 52 No convergence in Super-CI. Max iterations has been increased by two. 2 50 51 0 -299.75254752 -0.83E+01 1 24 4 -0.24E+01 -0.25E+00 0.89 1.91 QN YES 3.11 No convergence in Super-CI. Max iterations has been increased by two. 3 4 51 0 -302.48821455 -0.27E+01 1 24 4 0.13E+01 0.78E-01 0.85 0.74 QN YES 1.53 No convergence in Super-CI. Max iterations has been increased by two. 4 3 51 0 -303.11248018 -0.62E+00 7 12 1 -0.16E+00 0.82E-01 0.84 1.11 QN YES 1.49 5 5 26 0 -303.24522674 -0.13E+00 9 12 1 -0.78E-01 0.40E-01 0.85 1.49 LS YES 1.38 6 5 37 0 -303.26481779 -0.20E-01 1 24 4 -0.14E+00 -0.32E-01 0.86 1.14 QN YES 1.50 No convergence in the CI section: MAXJT will be increased to 54 7 52 35 0 -303.28490339 -0.20E-01 1 24 4 -0.34E-01 -0.17E-01 0.89 1.52 LS YES 3.01 No convergence in the CI section: MAXJT will be increased to 56 8 54 23 0 -303.29029945 -0.54E-02 6 29 3 -0.33E-01 0.35E-01 0.90 1.11 QN YES 3.18 No convergence in the CI section: MAXJT will be increased to 58 9 56 22 0 -303.30555930 -0.15E-01 1 24 4 0.31E-01 -0.18E+00 0.92 1.14 QN YES 3.30 No convergence in the CI section: MAXJT will be increased to 60 10 58 19 0 -303.32423822 -0.19E-01 9 36 1 0.40E-01 0.46E-01 0.93 0.81 QN YES 3.25 11 46 18 0 -303.33219562 -0.80E-02 11 34 1 -0.18E-01 -0.35E-01 0.92 1.08 QN YES 2.76 12 45 18 0 -303.33943945 -0.72E-02 11 34 1 -0.17E-01 -0.39E-01 0.90 2.13 LS YES 2.72 13 57 18 0 -303.34439882 -0.50E-02 2 36 3 0.18E-01 -0.10E+00 0.88 1.36 QN YES 3.20 No convergence in the CI section: MAXJT will be increased to 62 14 60 19 0 -303.35297009 -0.86E-02 3 39 3 0.25E-01 0.55E-01 0.84 1.00 QN YES 3.29 No convergence in the CI section: MAXJT will be increased to 64 15 62 30 0 -303.36233516 -0.94E-02 9 28 3 -0.26E-01 0.35E-01 0.81 1.64 LS YES 3.37 No convergence in the CI section: MAXJT will be increased to 66 16 64 26 0 -303.36668367 -0.43E-02 9 28 3 -0.25E-01 -0.15E+00 0.80 1.53 QN YES 3.45 No convergence in the CI section: MAXJT will be increased to 68 No convergence in Super-CI. Max iterations has been increased by two. 17 66 51 0 -303.37987445 -0.13E-01 12 34 1 -0.47E-01 -0.73E-01 0.77 0.73 QN YES 3.73 No convergence in the CI section: MAXJT will be increased to 70 18 68 19 0 -303.41576504 -0.36E-01 8 28 3 -0.57E-01 -0.59E-01 0.74 0.97 QN YES 3.65 No convergence in the CI section: MAXJT will be increased to 72 19 70 17 0 -303.44086268 -0.25E-01 2 53 1 -0.65E-01 0.36E-01 0.79 0.94 QN YES 3.65 20 18 14 0 -303.45527797 -0.14E-01 2 53 1 -0.30E-01 0.16E-01 0.79 1.44 LS YES 2.11 21 10 19 0 -303.45730486 -0.20E-02 2 39 3 -0.21E-01 0.53E-01 0.79 1.22 QN YES 1.70 22 31 9 0 -303.46349318 -0.62E-02 3 41 3 -0.15E-01 0.36E-01 0.80 1.67 LS YES 2.45 23 10 17 0 -303.46505191 -0.16E-02 2 53 1 0.25E-01 -0.81E-01 0.81 1.17 QN YES 1.81 24 39 8 0 -303.47015489 -0.51E-02 2 53 1 0.29E-01 0.23E+00 0.81 1.36 QN YES 2.70 No convergence in the CI section: MAXJT will be increased to 74 25 72 8 0 -303.47283329 -0.27E-02 6 29 3 -0.25E-01 0.96E-01 0.79 0.61 QN YES 4.08 26 39 10 0 -303.47868860 -0.59E-02 2 39 3 0.13E-01 -0.27E-01 0.81 0.98 QN YES 2.78 27 6 8 0 -303.48017034 -0.15E-02 2 53 1 -0.66E-02 -0.26E-01 0.81 1.94 LS YES 1.53 28 64 8 0 -303.48081252 -0.64E-03 2 39 3 -0.98E-02 0.19E-01 0.80 1.14 QN YES 3.81 29 52 8 0 -303.48126054 -0.45E-03 2 39 3 -0.40E-02 0.78E-02 0.80 1.40 LS YES 3.22 30 27 8 0 -303.48131301 -0.52E-04 10 13 1 0.39E-02 0.10E-01 0.80 1.11 QN YES 2.31 31 70 8 0 -303.48152789 -0.21E-03 2 53 1 0.32E-02 0.10E-01 0.81 2.00 LS YES 3.92 32 19 8 0 -303.48162187 -0.94E-04 2 39 3 0.46E-02 -0.70E-02 0.81 1.24 QN YES 2.00 33 40 7 0 -303.48170872 -0.87E-04 2 39 3 0.23E-02 -0.40E-02 0.81 1.56 LS YES 2.88 34 32 7 0 -303.48172537 -0.17E-04 2 52 1 0.13E-02 0.61E-02 0.81 1.15 QN YES 2.44 No convergence in the CI section: MAXJT will be increased to 76 35 74 7 0 -303.48175642 -0.31E-04 3 51 1 0.14E-02 0.22E-02 0.81 1.22 QN YES 4.08 No convergence in the CI section: MAXJT will be increased to 78 36 76 7 0 -303.48176917 -0.13E-04 6 9 3 -0.49E-03 0.18E-02 0.81 1.18 QN YES 3.99 No convergence in the CI section: MAXJT will be increased to 80 37 78 6 0 -303.48178149 -0.12E-04 6 9 3 -0.47E-03 0.30E-02 0.81 1.06 QN YES 4.27 No convergence in the CI section: MAXJT will be increased to 82 38 80 6 0 -303.48181816 -0.37E-04 6 9 3 -0.48E-03 0.23E-01 0.81 1.02 QN YES 4.15 No convergence in the CI section: MAXJT will be increased to 84 39 82 7 0 -303.48209933 -0.28E-03 2 39 3 0.25E-02 0.37E-02 0.81 0.98 QN YES 4.45 No convergence in the CI section: MAXJT will be increased to 86 40 84 8 0 -303.49269287 -0.11E-01 6 10 3 0.52E-01 -0.19E+00 0.82 0.99 QN YES 4.49 No convergence in the CI section: MAXJT will be increased to 88 No convergence in Super-CI. Max iterations has been increased by two. 41 86 51 0 -303.46154662 0.31E-01 6 10 3 0.74E-01 -0.18E+00 0.81 0.03 LS NO 4.85 42 51 12 0 -303.49267715 -0.31E-01 6 10 3 0.52E-01 -0.29E-02 0.82 0.99 QN YES 3.15 43 2 18 0 -303.49475303 -0.21E-02 6 10 3 0.51E-01 -0.13E-01 0.83 1.78 QN YES 1.48 44 60 17 0 -303.49738365 -0.26E-02 6 10 3 0.48E-01 -0.17E-01 0.83 1.35 QN YES 3.57 45 35 8 0 -303.50035343 -0.30E-02 3 39 3 -0.59E-01 0.51E-01 0.83 1.98 QN YES 2.72 46 39 6 0 -303.50818339 -0.78E-02 3 39 3 -0.86E-01 0.58E-01 0.83 1.62 QN YES 2.70 47 51 7 0 -303.51845681 -0.10E-01 3 39 3 -0.68E-01 -0.54E-01 0.84 1.59 QN YES 3.26 48 43 7 0 -303.52691428 -0.85E-02 7 34 1 0.19E-01 -0.13E-01 0.85 1.32 QN YES 2.94 49 6 6 0 -303.52944244 -0.25E-02 3 39 3 0.10E-01 0.43E-02 0.85 1.28 QN YES 1.53 50 23 6 0 -303.52993818 -0.50E-03 3 39 3 0.90E-02 0.33E-02 0.85 1.23 QN YES 2.26 51 28 5 0 -303.53006543 -0.13E-03 3 39 3 0.23E-02 0.15E-02 0.85 1.21 QN YES 2.20 52 28 5 0 -303.53009757 -0.32E-04 2 41 3 -0.10E-02 0.68E-03 0.85 1.13 QN YES 2.22 53 34 5 0 -303.53010464 -0.71E-05 3 39 3 -0.11E-02 -0.36E-03 0.85 1.18 QN YES 2.48 54 46 5 0 -303.53010689 -0.22E-05 3 39 3 -0.32E-03 -0.13E-03 0.85 1.14 QN YES 3.11 55 17 4 0 -303.53010735 -0.46E-06 10 34 1 -0.10E-03 -0.78E-04 0.85 1.19 QN YES 1.93 56 44 4 0 -303.53010744 -0.92E-07 3 39 3 0.89E-04 -0.28E-04 0.85 1.14 QN YES 3.09 57 41 4 0 -303.53010746 -0.17E-07 3 39 3 0.24E-04 -0.17E-04 0.85 1.19 QN YES 2.83 58 48 3 0 -303.53010746 -0.38E-08 10 34 1 0.10E-04 0.46E-05 0.85 1.15 QN YES 3.16 59 21 3 0 -303.53010746 -0.70E-09 3 39 3 -0.93E-05 -0.19E-05 0.85 1.22 QN YES 2.04 Convergence after 59 iterations 60 16 3 0 -303.53010746 -0.18E-09 3 39 3 -0.24E-05 -0.19E-05 0.85 1.22 QN YES 1.91 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.534012 conf/sym 111 22 333 44 Coeff Weight 8 22u 22 0ud 00 -0.10098 0.01020 20 2u2 22 u0d 00 -0.09768 0.00954 35 u22 22 002 00 0.08384 0.00703 42 222 2u 00d u0 0.09036 0.00817 45 222 2u 00u d0 0.05676 0.00322 60 222 u2 00d 0u -0.08592 0.00738 80 22u 20 0ud 20 0.10869 0.01181 128 2u2 20 u0d 20 0.10514 0.01106 179 u22 20 002 20 -0.09079 0.00824 245 22u du 0ud ud -0.07567 0.00573 293 2u2 du u0d ud -0.07288 0.00531 344 u22 du 002 ud 0.05208 0.00271 383 22u ud 0ud du -0.07389 0.00546 392 22u ud 0ud ud -0.05942 0.00353 431 2u2 ud u0d du -0.07115 0.00506 440 2u2 ud u0d ud -0.05765 0.00332 491 u22 ud 002 ud 0.05515 0.00304 551 22u 02 0ud 02 0.09810 0.00962 599 2u2 02 u0d 02 0.09491 0.00901 650 u22 02 002 02 -0.08128 0.00661 656 2u0 22 u2d 00 -0.10436 0.01089 709 u20 22 022 00 -0.08388 0.00704 753 20u 22 2ud 00 -0.10078 0.01016 904 uud 22 ud2 00 -0.06271 0.00393 951 u02 22 202 00 -0.07820 0.00612 1071 222 u0 00d 2u -0.09243 0.00854 1083 222 u0 00u 2d -0.05157 0.00266 1132 222 0u 00d u2 0.08772 0.00769 1135 222 0u 00u d2 0.05518 0.00305 1141 220 2u 02d u0 0.09003 0.00811 1149 220 2u 02u d0 0.05634 0.00317 1186 2ud 2u udd u0 0.06988 0.00488 1276 202 2u 20d u0 0.08400 0.00706 1284 202 2u 20u d0 0.05276 0.00278 1426 2uu 2d uud d0 -0.10134 0.01027 1474 u2u 2d 0u2 d0 -0.07079 0.00501 1519 uu2 2d u02 d0 -0.06906 0.00477 1572 220 u2 02d 0u -0.08550 0.00731 1617 2ud u2 udd 0u -0.06643 0.00441 1707 202 u2 20d 0u -0.07990 0.00638 1860 2uu d2 uud 0d 0.09775 0.00956 1908 u2u d2 0u2 0d 0.06918 0.00479 1953 uu2 d2 u02 0d 0.06756 0.00456 2263 22u 00 0ud 22 -0.10552 0.01113 2311 2u2 00 u0d 22 -0.10209 0.01042 2362 u22 00 002 22 0.08797 0.00774 2368 2u0 20 u2d 20 0.11233 0.01262 2421 u20 20 022 20 0.09075 0.00824 2465 20u 20 2ud 20 0.10843 0.01176 2616 uud 20 ud2 20 0.06794 0.00462 2663 u02 20 202 20 0.08463 0.00716 2778 2u0 du u2d ud -0.07790 0.00607 2831 u20 du 022 ud -0.05203 0.00271 2875 20u du 2ud ud -0.07551 0.00570 3161 2u0 ud u2d du -0.07600 0.00578 3170 2u0 ud u2d ud -0.06162 0.00380 3223 u20 ud 022 ud -0.05527 0.00305 3258 20u ud 2ud du -0.07376 0.00544 3267 20u ud 2ud ud -0.05929 0.00352 3465 u02 ud 202 ud -0.05143 0.00264 3569 uuu dd uu2 dd 0.06868 0.00472 3623 2u0 02 u2d 02 0.10138 0.01028 3676 u20 02 022 02 0.08132 0.00661 3720 20u 02 2ud 02 0.09791 0.00959 3871 uud 02 ud2 02 0.06078 0.00369 3918 u02 02 202 02 0.07581 0.00575 3980 u00 22 222 00 0.09011 0.00812 4141 220 u0 02d 2u -0.09196 0.00846 4152 220 u0 02u 2d -0.05140 0.00264 4186 2ud u0 udd 2u -0.07146 0.00511 4276 202 u0 20d 2u -0.08592 0.00738 4429 2uu d0 uud 2d 0.10518 0.01106 4477 u2u d0 0u2 2d 0.07487 0.00561 4522 uu2 d0 u02 2d 0.07309 0.00534 4575 220 0u 02d u2 0.08739 0.00764 4583 220 0u 02u d2 0.05477 0.00300 4620 2ud 0u udd u2 0.06784 0.00460 4710 202 0u 20d u2 0.08156 0.00665 4718 202 0u 20u d2 0.05130 0.00263 4817 200 2u 22d u0 0.09632 0.00928 4820 200 2u 22u d0 0.06023 0.00363 5136 2uu 0d uud d2 -0.09842 0.00969 5184 u2u 0d 0u2 d2 -0.06860 0.00471 5229 uu2 0d u02 d2 -0.06693 0.00448 5236 uu0 2d u22 d0 0.07413 0.00549 5281 u0u 2d 2u2 d0 0.07082 0.00502 5375 200 u2 22d 0u -0.09147 0.00837 5386 200 u2 22u 0d -0.05104 0.00261 5664 uu0 d2 u22 0d -0.07248 0.00525 5709 u0u d2 2u2 0d -0.06921 0.00479 6391 2u0 00 u2d 22 -0.10905 0.01189 6408 u20 00 022 22 -0.08795 0.00773 6416 20u 00 2ud 22 -0.10528 0.01108 6459 uud 00 ud2 22 -0.06582 0.00433 6470 u02 00 202 22 -0.08201 0.00673 6487 u00 20 222 20 -0.09746 0.00950 6528 u00 du 222 ud 0.05587 0.00312 6566 u00 ud 222 du 0.05214 0.00272 6567 u00 ud 222 ud 0.05938 0.00353 6607 u00 02 222 02 -0.08736 0.00763 6643 200 u0 22d 2u -0.09835 0.00967 6646 200 u0 22u 2d -0.05498 0.00302 6720 uu0 d0 u22 2d -0.07837 0.00614 6731 u0u d0 2u2 2d -0.07487 0.00561 6757 200 0u 22d u2 0.09349 0.00874 6760 200 0u 22u d2 0.05854 0.00343 6846 uu0 0d u22 d2 0.07184 0.00516 6857 u0u 0d 2u2 d2 0.06863 0.00471 6938 u00 00 222 22 0.09444 0.00892 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.526203 conf/sym 111 22 333 44 Coeff Weight 4 22u 22 020 00 0.12427 0.01544 16 2u2 22 ud0 00 0.09328 0.00870 32 u22 22 0du 00 -0.07955 0.00633 41 222 2u 0d0 u0 -0.08661 0.00750 44 222 2u 0u0 d0 -0.05491 0.00301 59 222 u2 0d0 0u 0.08470 0.00717 76 22u 20 020 20 -0.13420 0.01801 124 2u2 20 ud0 20 -0.10086 0.01017 176 u22 20 0du 20 0.08505 0.00723 241 22u du 020 ud 0.07423 0.00551 289 2u2 du ud0 ud 0.06851 0.00469 341 u22 du 0du ud -0.06229 0.00388 379 22u ud 020 du 0.07383 0.00545 388 22u ud 020 ud 0.08249 0.00680 427 2u2 ud ud0 du 0.07023 0.00493 436 2u2 ud ud0 ud 0.05449 0.00297 479 u22 ud 0du du -0.06451 0.00416 547 22u 02 020 02 -0.11998 0.01440 595 2u2 02 ud0 02 -0.08998 0.00810 647 u22 02 0du 02 0.07715 0.00595 750 20u 22 220 00 0.12606 0.01589 801 udu 22 d2u 00 0.05586 0.00312 803 udu 22 u2d 00 0.08457 0.00715 856 02u 22 022 00 0.08446 0.00713 947 u02 22 2du 00 0.07554 0.00571 1002 0u2 22 ud2 00 0.06312 0.00398 1070 222 u0 0d0 2u 0.09153 0.00838 1082 222 u0 0u0 2d 0.05021 0.00252 1131 222 0u 0d0 u2 -0.08348 0.00697 1134 222 0u 0u0 d2 -0.05307 0.00282 1183 2ud 2u d20 u0 -0.05885 0.00346 1233 u2d 2u 02d u0 -0.05913 0.00350 1274 202 2u 2d0 u0 -0.08187 0.00670 1282 202 2u 2u0 d0 -0.05199 0.00270 1324 ud2 2u udd u0 -0.06085 0.00370 1373 022 2u 0d2 u0 0.05772 0.00333 1421 2uu 2d u20 d0 0.11058 0.01223 1471 u2u 2d 02u d0 0.08774 0.00770 1516 uu2 2d udu d0 0.07666 0.00588 1614 2ud u2 d20 0u 0.05764 0.00332 1664 u2d u2 02d 0u 0.05774 0.00333 1705 202 u2 2d0 0u 0.08018 0.00643 1755 ud2 u2 udd 0u 0.05982 0.00358 1804 022 u2 0d2 0u -0.05751 0.00331 1855 2uu d2 u20 0d -0.10553 0.01114 1905 u2u d2 02u 0d -0.08483 0.00720 1950 uu2 d2 udu 0d -0.07324 0.00536 1979 22u uu 020 dd -0.06046 0.00366 2062 2uu 2u d20 d0 0.06408 0.00411 2150 2uu u2 d20 0d -0.05857 0.00343 2259 22u 00 020 22 0.12951 0.01677 2307 2u2 00 ud0 22 0.09725 0.00946 2359 u22 00 0du 22 -0.08243 0.00679 2462 20u 20 220 20 -0.13615 0.01854 2513 udu 20 d2u 20 -0.05967 0.00356 2515 udu 20 u2d 20 -0.09113 0.00831 2568 02u 20 022 20 -0.09031 0.00816 2659 u02 20 2du 20 -0.08075 0.00652 2714 0u2 20 ud2 20 -0.06763 0.00457 2872 20u du 220 ud 0.07525 0.00566 2925 udu du u2d ud 0.05351 0.00286 2978 02u du 022 ud 0.05042 0.00254 3069 u02 du 2du ud 0.05918 0.00350 3255 20u ud 220 du 0.07497 0.00562 3264 20u ud 220 ud 0.08362 0.00699 3308 udu ud u2d du 0.05332 0.00284 3317 udu ud u2d ud 0.05401 0.00292 3361 02u ud 022 du 0.05012 0.00251 3370 02u ud 022 ud 0.05539 0.00307 3452 u02 ud 2du du 0.06140 0.00377 3568 uuu dd u2u dd -0.08361 0.00699 3717 20u 02 220 02 -0.12165 0.01480 3768 udu 02 d2u 02 -0.05419 0.00294 3770 udu 02 u2d 02 -0.08158 0.00666 3823 02u 02 022 02 -0.08168 0.00667 3914 u02 02 2du 02 -0.07324 0.00536 3969 0u2 02 ud2 02 -0.06096 0.00372 4078 00u 22 222 00 0.08669 0.00751 4183 2ud u0 d20 2u 0.06225 0.00387 4233 u2d u0 02d 2u 0.06166 0.00380 4274 202 u0 2d0 2u 0.08665 0.00751 4324 ud2 u0 udd 2u 0.06422 0.00412 4373 022 u0 0d2 2u -0.06157 0.00379 4424 2uu d0 u20 2d -0.11391 0.01298 4474 u2u d0 02u 2d -0.09103 0.00829 4519 uu2 d0 udu 2d -0.07856 0.00617 4617 2ud 0u d20 u2 -0.05672 0.00322 4667 u2d 0u 02d u2 -0.05732 0.00329 4708 202 0u 2d0 u2 -0.07887 0.00622 4716 202 0u 2u0 d2 -0.05023 0.00252 4758 ud2 0u udd u2 -0.05877 0.00345 4807 022 0u 0d2 u2 0.05570 0.00310 4955 u0d 2u 22d u0 0.06014 0.00362 5048 002 2u 2d2 u0 0.05525 0.00305 5131 2uu 0d u20 d2 0.10671 0.01139 5181 u2u 0d 02u d2 0.08483 0.00720 5226 uu2 0d udu d2 0.07415 0.00550 5280 u0u 2d 22u d0 -0.08951 0.00801 5328 0uu 2d u22 d0 -0.07503 0.00563 5513 u0d u2 22d 0u -0.05877 0.00345 5606 002 u2 2d2 0u -0.05508 0.00303 5708 u0u d2 22u 0d 0.08649 0.00748 5756 0uu d2 u22 0d 0.07221 0.00521 5864 20u uu 220 dd -0.06131 0.00376 6079 2uu u0 d20 2d -0.06326 0.00400 6167 2uu 0u d20 d2 0.06189 0.00383 6413 20u 00 220 22 0.13132 0.01725 6428 udu 00 d2u 22 0.05785 0.00335 6430 udu 00 u2d 22 0.08789 0.00772 6447 02u 00 022 22 0.08732 0.00762 6466 u02 00 2du 22 0.07824 0.00612 6485 0u2 00 ud2 22 0.06530 0.00426 6513 00u 20 222 20 -0.09270 0.00859 6554 00u du 222 ud 0.05172 0.00267 6592 00u ud 222 du 0.05147 0.00265 6593 00u ud 222 ud 0.05684 0.00323 6633 00u 02 222 02 -0.08380 0.00702 6679 u0d u0 22d 2u -0.06276 0.00394 6704 002 u0 2d2 2u -0.05897 0.00348 6730 u0u d0 22u 2d 0.09282 0.00862 6744 0uu d0 u22 2d 0.07717 0.00596 6793 u0d 0u 22d u2 0.05828 0.00340 6818 002 0u 2d2 u2 0.05328 0.00284 6856 u0u 0d 22u d2 -0.08651 0.00748 6870 0uu 0d u22 d2 -0.07254 0.00526 6940 00u 00 222 22 0.08959 0.00803 Natural orbitals and occupation numbers for root 1 sym 1: 1.590149 1.018945 0.943030 sym 2: 1.017822 0.955908 sym 3: 0.981021 1.057080 1.409727 sym 4: 1.044171 0.982147 Natural orbitals and occupation numbers for root 2 sym 1: 1.230437 1.002338 1.369710 sym 2: 1.020818 0.956215 sym 3: 0.993918 1.631177 0.772360 sym 4: 1.044113 0.978915 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6940 Number of determinants 13236 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.53010746 RASSCF energy for state 2 -303.52620253 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.172E-04 Max non-diagonal density matrix element -0.186E-05 Maximum BLB matrix element -0.241E-05 (orbital pair 3, 39 in symmetry 3) Norm of electronic gradient 0.108E+00 Final state energy(ies): ------------------------ root number 1 E = -303.53401239 a.u. root number 2 E = -303.52620253 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6838 -3.1212 -3.1134 -1.5531 -1.5359 -0.9697 -0.9098 -0.8242 -0.7964 -0.7500 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE 1s 0.6131 -0.0009 0.0001 -0.0395 0.0019 -0.0814 -0.0017 -0.0534 -0.0011 0.0003 2 FE 1s 1.0874 -0.0022 0.0003 -0.0823 0.0039 -0.1751 -0.0037 -0.0965 -0.0019 0.0006 3 FE 1s 0.7207 0.0004 0.0001 -0.0661 0.0032 -0.1417 -0.0033 -0.1654 -0.0034 0.0009 4 FE 1s 0.0239 0.0031 0.0000 0.1724 -0.0088 0.2414 0.0054 0.0387 -0.0021 -0.0005 5 FE 1s -0.0081 -0.0024 -0.0001 -0.0137 0.0008 -0.0567 -0.0013 0.0256 0.0022 0.0000 6 FE 1s 0.0007 -0.0001 0.0001 -0.0040 0.0002 0.0119 0.0004 0.0471 0.0009 -0.0002 7 FE 2px 0.0000 0.0246 0.1560 -0.0005 -0.0091 -0.0003 0.0130 0.0003 -0.0114 0.0049 8 FE 2px 0.0000 0.1632 1.0352 -0.0032 -0.0635 -0.0020 0.0926 0.0018 -0.0815 0.0353 9 FE 2px 0.0000 0.0852 0.5438 -0.0009 -0.0196 -0.0005 0.0314 0.0013 -0.0642 0.0510 10 FE 2px -0.0001 0.0002 0.0055 0.0025 0.0466 0.0021 -0.0733 -0.0032 0.1061 -0.0639 11 FE 2px 0.0000 0.0000 0.0002 0.0000 -0.0027 0.0002 -0.0052 -0.0058 0.2175 -0.2182 12 FE 2pz -0.0001 -0.1553 0.0243 0.0099 -0.0005 0.0152 0.0002 -0.0168 -0.0003 0.0001 13 FE 2pz -0.0004 -1.0301 0.1616 0.0693 -0.0032 0.1082 0.0017 -0.1198 -0.0024 0.0006 14 FE 2pz 0.0007 -0.5467 0.0862 0.0273 -0.0013 0.0307 0.0004 -0.1047 -0.0020 0.0009 15 FE 2pz -0.0011 -0.0059 0.0015 -0.0644 0.0031 -0.0417 0.0004 0.2918 0.0047 -0.0019 16 FE 2pz 0.0010 0.0026 -0.0004 0.0104 -0.0006 0.0432 0.0014 0.1807 0.0032 -0.0022 17 FE 3d0 0.0027 0.0002 -0.0001 0.0036 0.0004 0.0500 -0.0015 -0.0081 -0.0029 0.0011 18 FE 3d0 0.0024 0.0039 -0.0006 0.0052 0.0000 0.0334 -0.0004 0.0127 -0.0011 0.0004 19 FE 3d0 0.0002 -0.0078 0.0007 0.0110 -0.0003 -0.0006 -0.0005 0.0265 0.0011 0.0001 20 FE 3d1+ -0.0002 0.0003 0.0020 -0.0015 -0.0329 -0.0029 0.1329 -0.0017 0.0390 -0.1020 21 FE 3d1+ 0.0010 0.0002 0.0008 -0.0020 -0.0307 -0.0030 0.0673 -0.0033 0.0617 -0.0983 22 FE 3d1+ -0.0002 0.0004 0.0014 -0.0001 0.0011 -0.0011 0.0272 -0.0041 0.1425 -0.1460 23 FE 3d2+ -0.0001 -0.0001 -0.0002 0.0010 0.0191 0.0009 -0.0304 0.0016 -0.1020 -0.0583 24 FE 3d2+ 0.0004 -0.0001 -0.0001 0.0005 0.0174 -0.0003 -0.0149 0.0013 -0.0891 -0.0168 25 FE 3d2+ 0.0000 0.0001 0.0013 0.0003 0.0076 0.0008 -0.0462 0.0039 -0.1708 0.1501 26 FE 4f0 -0.0003 -0.0013 0.0004 0.0010 -0.0001 0.0000 0.0001 -0.0009 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0013 -0.0003 0.0000 0.0011 -0.0001 -0.0035 -0.0005 0.0002 -0.0001 28 FE 4f2+ 0.0000 -0.0002 0.0001 -0.0001 -0.0017 0.0001 0.0023 0.0009 0.0013 0.0038 29 FE 4f3+ -0.0001 -0.0005 0.0005 0.0013 -0.0001 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0004 -0.0002 0.0709 0.0960 -0.1312 0.1873 0.0244 0.0129 0.0430 31 H1 1s -0.0006 0.0006 -0.0008 0.0009 0.0122 -0.0498 0.0783 0.0458 0.0928 -0.0537 32 H2 1s 0.0005 0.0009 0.0000 0.1274 -0.1058 -0.2510 -0.1955 0.0506 -0.0115 -0.0429 33 H2 1s -0.0011 0.0012 0.0005 -0.0004 -0.0121 -0.0964 -0.0821 0.1004 -0.0895 0.0535 34 O1 1s -0.0006 -0.0037 -0.0034 -0.2683 -0.3482 -0.0074 0.0542 0.0256 0.0298 0.0099 35 O1 1s 0.0000 0.0049 0.0052 0.3091 0.4102 0.0202 -0.0970 -0.0308 0.0070 -0.1028 36 O1 2px -0.0006 -0.0038 -0.0033 0.0149 0.0307 -0.2732 0.3911 0.0597 0.0383 0.0769 37 O1 2px -0.0003 -0.0041 -0.0013 0.0052 0.0041 -0.2204 0.3263 0.0261 -0.0009 0.0929 38 O1 2px 0.0017 -0.0003 -0.0001 0.0232 0.0118 -0.0167 0.0612 -0.0233 -0.1049 0.1057 39 O23 1s -0.0012 -0.0058 0.0050 -0.4837 0.3851 -0.0128 -0.0556 0.0536 -0.0276 -0.0097 40 O23 1s -0.0005 0.0062 -0.0064 0.5562 -0.4525 0.0380 0.1000 -0.0612 -0.0103 0.1018 41 O23 2px 0.0007 0.0031 -0.0012 -0.0122 0.0220 0.2638 0.0950 -0.0665 0.4468 0.5850 42 O23 2px 0.0003 0.0038 0.0013 -0.0049 0.0042 0.2122 0.0860 -0.0294 0.3369 0.5186 43 O23 2px -0.0017 0.0005 0.0000 -0.0227 0.0090 0.0145 0.0124 0.0326 -0.1908 0.3346 44 O23 2py 0.0007 0.0050 -0.0048 -0.0228 0.0257 0.4506 0.4157 -0.1045 -0.2182 -0.2493 45 O23 2py -0.0001 0.0056 -0.0040 -0.0097 0.0041 0.3623 0.3420 -0.0426 -0.1974 -0.1929 46 O23 2py -0.0030 0.0005 -0.0003 -0.0390 0.0125 0.0252 0.0650 0.0457 -0.0078 -0.0708 47 N1 1s 0.0020 -0.0020 0.0019 0.0040 -0.0010 0.0254 0.0071 0.1500 0.0876 -0.0751 48 N1 2px 0.0002 0.0016 -0.0011 -0.0060 0.0018 -0.0576 -0.0172 -0.3590 -0.2164 0.1793 49 N1 2px -0.0007 0.0006 -0.0034 -0.0045 -0.0139 -0.0418 -0.0029 -0.2916 -0.3427 0.3022 50 N1 2py 0.0003 0.0027 -0.0024 -0.0104 0.0010 -0.0997 -0.0290 -0.6207 -0.3853 0.3305 51 N1 2py -0.0013 0.0016 -0.0016 -0.0064 0.0046 -0.0721 -0.0355 -0.5095 -0.4027 0.3311 52 N1 2pz 0.0003 0.0020 -0.0019 -0.0093 0.0009 -0.0822 -0.0223 -0.4962 -0.3214 0.2647 53 N1 2pz -0.0018 0.0060 -0.0026 -0.0058 -0.0003 -0.0797 -0.0264 -0.6173 -0.3418 0.3059 54 N2 1s 0.0010 -0.0014 -0.0014 0.0020 0.0007 0.0131 -0.0057 0.0782 -0.0830 0.0734 55 N2 2px 0.0000 -0.0021 -0.0018 0.0061 0.0008 0.0592 -0.0270 0.3751 -0.4203 0.3681 56 N2 2px 0.0010 -0.0015 -0.0025 0.0036 -0.0037 0.0430 -0.0268 0.3126 -0.5014 0.4309 57 N2 2pz 0.0000 0.0013 0.0014 -0.0047 -0.0001 -0.0421 0.0175 -0.2599 0.3061 -0.2592 58 N2 2pz -0.0011 0.0035 0.0014 -0.0029 0.0007 -0.0411 0.0213 -0.3208 0.3223 -0.2985 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1868 -0.1546 -0.1421 -0.0891 -0.0705 -0.0405 -0.0107 Occ. No. 1.4102 0.9988 1.1682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0030 -0.0003 0.0003 -0.0351 0.0002 0.0159 -0.0538 0.0000 0.0001 0.0032 2 FE 1s -0.0056 -0.0008 0.0009 -0.0829 0.0004 0.0270 -0.1229 -0.0001 0.0003 0.0079 3 FE 1s -0.0068 -0.0003 0.0001 -0.0576 0.0007 0.0656 -0.1104 0.0004 -0.0001 0.0029 4 FE 1s 0.0613 0.0020 -0.0010 0.5359 0.0018 -0.1197 1.0465 -0.0069 -0.0096 -1.1789 5 FE 1s -0.0117 -0.0006 0.0003 0.0460 0.0073 0.7987 2.6102 0.0100 -0.0163 -0.2829 6 FE 1s -0.0030 0.0001 -0.0001 0.9452 -0.0059 -0.4353 -1.7743 -0.0031 0.0093 0.3749 7 FE 2px 0.0000 -0.0023 0.0017 0.0000 0.0055 -0.0001 0.0000 0.0047 0.0018 -0.0003 8 FE 2px -0.0001 -0.0170 0.0121 0.0000 0.0400 -0.0004 -0.0001 0.0344 0.0130 -0.0020 9 FE 2px 0.0001 0.0126 0.0025 0.0000 -0.0189 0.0003 0.0000 0.0267 0.0147 -0.0010 10 FE 2px 0.0000 -0.0085 -0.0194 0.0008 0.5464 -0.0079 0.0026 -1.0343 0.1257 0.0149 11 FE 2px -0.0002 -0.0721 0.0086 -0.0026 -1.9014 0.0235 -0.0037 1.4380 -0.7521 -0.0589 12 FE 2pz 0.0016 0.0000 0.0000 0.0003 -0.0001 -0.0053 0.0033 -0.0001 -0.0001 -0.0099 13 FE 2pz 0.0120 0.0002 0.0001 0.0022 -0.0006 -0.0387 0.0235 -0.0004 -0.0006 -0.0723 14 FE 2pz 0.0033 0.0000 0.0000 0.0464 0.0001 0.0207 0.0712 0.0001 -0.0006 -0.0275 15 FE 2pz -0.0309 -0.0004 -0.0001 -0.4284 -0.0038 -0.4599 -0.7102 0.0024 0.0137 1.0809 16 FE 2pz 0.0135 -0.0003 -0.0001 0.4316 0.0267 2.3300 0.5377 -0.0050 -0.0247 -3.0544 17 FE 3d0 1.1928 -0.0161 -0.0057 -0.0221 -0.0003 -0.0307 -0.0312 0.0004 -0.0004 -0.1194 18 FE 3d0 0.4049 -0.0030 -0.0016 -0.0184 0.0000 -0.0057 -0.0320 -0.0003 -0.0002 -0.1338 19 FE 3d0 0.0400 0.0010 -0.0001 0.0922 -0.0057 -0.3703 0.3559 -0.0008 0.0035 1.4460 20 FE 3d1+ 0.0102 1.0708 -0.6677 0.0002 0.0107 -0.0003 0.0007 -0.0388 0.0894 -0.0022 21 FE 3d1+ 0.0036 0.2759 -0.2052 -0.0007 -0.0327 0.0006 -0.0010 0.0472 0.0275 -0.0018 22 FE 3d1+ -0.0006 -0.0916 0.0149 -0.0010 0.2573 -0.0026 -0.0028 0.1902 -0.0985 0.0202 23 FE 3d2+ -0.0133 -0.7057 -1.0392 0.0005 0.0244 -0.0002 0.0007 0.0564 0.0497 -0.0015 24 FE 3d2+ -0.0045 -0.1750 -0.3091 -0.0001 0.0167 0.0001 0.0000 -0.0380 0.0512 -0.0015 25 FE 3d2+ 0.0011 0.1179 -0.0078 -0.0017 -0.0847 0.0019 -0.0051 0.9361 -0.3883 0.0306 26 FE 4f0 -0.0025 -0.0002 0.0001 -0.0008 0.0001 0.0007 -0.0015 0.0006 0.0006 0.0040 27 FE 4f1+ 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0003 28 FE 4f2+ -0.0001 -0.0010 -0.0005 0.0001 -0.0001 -0.0003 0.0000 -0.0011 -0.0027 -0.0005 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0212 -0.0331 0.0100 0.0151 -0.0047 -0.0221 0.0423 -0.0390 0.0454 -0.0040 31 H1 1s 0.0067 -0.0569 0.0084 -0.0615 -0.0762 0.0309 -0.1790 0.3682 -0.2392 -0.1227 32 H2 1s 0.0424 0.0327 -0.0103 0.0297 0.0037 -0.0440 0.0833 0.0382 -0.0457 -0.0060 33 H2 1s 0.0143 0.0568 -0.0086 -0.1229 0.0762 0.0602 -0.3569 -0.3730 0.2423 -0.2319 34 O1 1s 0.0059 -0.0592 0.0016 0.0400 -0.0390 -0.0390 0.0602 -0.0504 0.0328 -0.0273 35 O1 1s -0.0295 0.0903 0.0057 -0.1267 0.2077 0.1219 -0.2257 0.0423 -0.0286 0.0481 36 O1 2px 0.0290 -0.0770 0.0138 -0.0261 0.0622 0.0217 -0.0306 0.1074 -0.1025 -0.0212 37 O1 2px 0.0390 -0.0851 0.0134 0.0034 0.1217 0.0493 0.0103 0.0723 -0.1453 0.0018 38 O1 2px 0.0178 0.0036 0.0006 0.2517 0.4292 -0.1062 0.7352 -1.8815 1.3372 -0.0403 39 O23 1s 0.0132 0.0591 -0.0019 0.0797 0.0373 -0.0791 0.1194 0.0502 -0.0338 -0.0579 40 O23 1s -0.0618 -0.0907 -0.0053 -0.2527 -0.2017 0.2495 -0.4482 -0.0421 0.0309 0.1030 41 O23 2px -0.0293 -0.0305 -0.1328 0.0258 0.1073 -0.0233 0.0293 -0.0534 -0.1237 0.0197 42 O23 2px -0.0399 -0.0278 -0.1307 -0.0040 0.0722 -0.0509 -0.0120 -0.0916 -0.1828 -0.0027 43 O23 2px -0.0179 0.0913 -0.0306 -0.2489 0.7524 0.0912 -0.7277 -0.3891 0.9518 0.1205 44 O23 2py -0.0498 -0.0699 0.0930 0.0456 0.0089 -0.0394 0.0523 0.1548 -0.0478 0.0415 45 O23 2py -0.0683 -0.0813 0.0912 -0.0055 0.0969 -0.0895 -0.0189 0.1349 -0.0623 0.0073 46 O23 2py -0.0321 -0.0494 0.0187 -0.4306 0.0652 0.1740 -1.2543 -1.9450 1.0155 0.0726 47 N1 1s -0.0003 -0.0186 0.0039 -0.0606 0.0207 -0.0320 -0.0721 0.0030 0.0120 -0.0266 48 N1 2px -0.0025 0.0555 -0.0194 0.0394 -0.1088 -0.0383 0.0832 -0.1887 -0.2647 -0.0371 49 N1 2px 0.0106 0.1097 -0.0076 -0.0048 -0.0156 -0.2099 0.1384 -0.9410 -0.6358 0.0384 50 N1 2py -0.0042 0.0973 -0.0058 0.0692 0.0414 -0.0684 0.1461 0.0923 0.2488 -0.0890 51 N1 2py 0.0187 0.1485 -0.0207 -0.0076 0.1728 -0.3627 0.2406 0.4724 0.6277 0.0067 52 N1 2pz 0.0158 0.0804 -0.0145 0.0850 0.0137 0.1610 0.1504 -0.0949 -0.1198 0.3974 53 N1 2pz -0.0160 0.1239 -0.0135 0.0512 0.0895 0.1519 0.1589 -0.2936 -0.3378 1.0128 54 N2 1s -0.0003 0.0186 -0.0040 -0.0304 -0.0213 -0.0158 -0.0362 -0.0038 -0.0122 -0.0127 55 N2 2px 0.0022 0.1120 -0.0152 -0.0399 -0.0177 0.0396 -0.0838 -0.0161 0.0832 0.0569 56 N2 2px -0.0096 0.1830 -0.0219 0.0045 0.1476 0.2075 -0.1384 -0.0633 0.2238 0.0232 57 N2 2pz 0.0082 -0.0804 0.0147 0.0428 -0.0108 0.0815 0.0757 0.0960 0.1233 0.2035 58 N2 2pz -0.0086 -0.1237 0.0140 0.0262 -0.0856 0.0803 0.0804 0.2975 0.3509 0.5225 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0085 0.0052 0.0533 0.0577 0.1267 0.1485 0.1841 0.2122 0.2186 0.2879 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0001 -0.0066 0.0045 0.1768 -0.0009 -0.0114 0.0192 -0.0002 0.0005 0.0001 2 FE 1s 0.0001 0.0178 0.0087 0.3491 -0.0030 -0.0732 0.0301 -0.0012 0.0010 -0.0003 3 FE 1s 0.0014 -0.1429 0.0164 0.6149 0.0025 0.1954 0.0984 0.0031 0.0017 0.0023 4 FE 1s 0.0177 3.4237 -0.1289 -4.3017 -0.1465 -6.1622 1.4226 -0.0429 -0.0028 -0.0402 5 FE 1s 0.0219 -2.0749 0.0931 3.3394 0.0435 1.9824 -0.9249 0.0062 0.0021 0.0085 6 FE 1s -0.0136 0.1062 -0.0152 -0.6103 0.0094 0.2868 0.2489 0.0055 -0.0001 0.0021 7 FE 2px -0.0098 0.0000 -0.0033 0.0000 -0.0275 0.0006 -0.0001 0.0078 0.0008 0.0174 8 FE 2px -0.0716 -0.0004 -0.0242 0.0003 -0.2020 0.0043 -0.0004 0.0576 0.0056 0.1282 9 FE 2px -0.0252 0.0004 0.0103 -0.0004 -0.1543 0.0039 -0.0004 0.0526 0.0530 0.0835 10 FE 2px 0.5711 -0.0019 0.0416 0.0051 2.4461 -0.0601 0.0091 -0.8179 -1.1352 0.0947 11 FE 2px -2.0797 -0.0007 -1.4614 0.0380 0.0276 0.0111 -0.0046 0.0580 0.8393 -1.5148 12 FE 2pz 0.0004 0.0146 0.0001 0.0051 0.0008 0.0294 0.0020 0.0002 -0.0001 0.0000 13 FE 2pz 0.0026 0.1069 0.0009 0.0376 0.0057 0.2161 0.0150 0.0017 -0.0004 0.0001 14 FE 2pz 0.0011 0.0035 0.0012 0.0420 0.0034 0.1487 -0.0314 0.0004 -0.0004 0.0005 15 FE 2pz -0.0370 -1.1239 -0.0215 -0.9987 -0.0119 -0.5124 -0.8299 -0.0037 0.0008 0.0087 16 FE 2pz 0.0966 1.3468 0.0019 0.4357 -0.0207 -0.5923 -0.0008 -0.0067 -0.0002 -0.0040 17 FE 3d0 0.0039 -0.1073 0.0010 0.0530 -0.0029 -0.1067 0.1513 0.0006 0.0006 -0.0001 18 FE 3d0 0.0040 0.0038 -0.0028 -0.0856 -0.0035 -0.1180 0.2316 0.0025 0.0011 -0.0012 19 FE 3d0 -0.0428 -0.2108 0.0364 1.1273 0.0304 1.2378 -4.3712 -0.0408 -0.0118 0.0039 20 FE 3d1+ -0.0406 -0.0004 -0.0181 -0.0011 -0.0667 0.0027 0.0006 -0.0694 0.0852 -0.0782 21 FE 3d1+ -0.0343 -0.0007 -0.0262 0.0055 0.0991 -0.0017 0.0025 -0.1335 0.0546 -0.0656 22 FE 3d1+ 0.6470 0.0069 0.9395 -0.0244 0.1053 -0.0272 -0.0207 2.0714 0.3195 1.4041 23 FE 3d2+ -0.0477 0.0005 -0.0370 -0.0003 0.0359 0.0008 0.0011 -0.1581 0.0348 0.0707 24 FE 3d2+ -0.0542 -0.0003 -0.0669 0.0034 -0.0656 0.0031 0.0014 -0.1553 -0.0586 0.0452 25 FE 3d2+ 0.9031 0.0085 0.9848 -0.0248 0.1881 -0.0267 -0.0333 3.2210 -0.4285 -2.0314 26 FE 4f0 -0.0008 -0.0017 0.0004 0.0036 0.0006 -0.0016 -0.0010 0.0001 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0009 -0.0014 0.0000 0.0003 0.0009 0.0056 0.0021 28 FE 4f2+ 0.0023 -0.0004 -0.0012 0.0000 0.0025 -0.0003 -0.0004 -0.0026 -0.0038 -0.0056 29 FE 4f3+ 0.0006 0.0020 0.0000 0.0008 -0.0007 -0.0061 0.0021 -0.0009 0.0002 0.0003 30 H1 1s -0.0091 0.0724 0.0383 -0.0627 0.0163 0.0785 -0.0401 -0.0110 0.1762 -0.0214 31 H1 1s -0.1663 0.2182 0.0606 -0.4606 0.2482 0.8523 -0.1904 0.1527 2.3509 -0.7177 32 H2 1s 0.0091 0.1434 -0.0431 -0.1216 -0.0101 0.1560 -0.0789 0.0123 -0.1767 0.0228 33 H2 1s 0.1771 0.4239 -0.0940 -0.9080 -0.1853 1.7064 -0.3582 -0.1236 -2.3559 0.7463 34 O1 1s 0.0443 0.0210 0.0304 -0.0734 0.0527 0.0709 0.0254 -0.0211 0.0367 -0.0777 35 O1 1s -0.0968 -0.0541 -0.1013 0.2792 -0.5708 -0.6213 -0.0718 0.0644 -0.3449 1.1278 36 O1 2px 0.0157 -0.0834 -0.0723 -0.0641 0.0263 0.0182 0.0246 -0.0567 -0.2220 0.0434 37 O1 2px 0.0509 -0.1825 -0.1675 -0.0090 0.1005 0.0052 -0.0379 -0.2175 -0.7221 0.0030 38 O1 2px 0.7300 0.8418 0.7574 0.4084 -0.4192 -1.3078 -0.3107 -0.5643 -2.0768 2.0995 39 O23 1s -0.0416 0.0414 -0.0361 -0.1438 -0.0462 0.1442 0.0507 0.0242 -0.0373 0.0783 40 O23 1s 0.0905 -0.1051 0.1209 0.5497 0.5199 -1.2697 -0.1490 -0.0854 0.3490 -1.1373 41 O23 2px -0.1278 0.0832 -0.1525 0.0707 -0.0186 -0.0199 -0.0256 0.2126 -0.0997 0.0816 42 O23 2px -0.1962 0.1806 -0.3268 0.0230 0.0571 -0.0134 0.0363 0.5503 -0.2816 0.0597 43 O23 2px 2.4124 -0.8407 2.9937 -0.5034 -1.0533 1.3097 0.3161 1.4219 -1.7317 1.1526 44 O23 2py 0.0894 0.1450 0.0102 0.1126 0.0367 -0.0300 -0.0390 -0.1874 -0.1987 0.0069 45 O23 2py 0.1708 0.3131 -0.0049 0.0214 0.0782 -0.0108 0.0780 -0.5618 -0.6700 -0.0220 46 O23 2py -0.5502 -1.4772 -0.8802 -0.7068 0.2435 2.2650 0.5806 -1.4054 -1.3957 1.7956 47 N1 1s -0.0168 0.1036 -0.0252 0.0760 -0.0623 0.0377 0.0364 0.0091 -0.0058 -0.0732 48 N1 2px 0.3694 -0.0828 -0.1564 -0.1146 -0.1622 -0.0346 -0.0713 -0.1421 0.1043 0.0318 49 N1 2px 1.0236 -0.2410 -0.8037 -0.3967 -0.6258 -0.3145 -0.9707 -1.8919 0.6326 0.9984 50 N1 2py 0.0239 -0.1406 -0.0618 -0.1996 0.1166 -0.0716 -0.1269 0.0986 -0.0757 -0.0969 51 N1 2py 0.3114 -0.4002 0.1362 -0.7081 1.2250 -0.6369 -1.7280 1.3166 -0.3390 -0.0426 52 N1 2pz -0.1049 -0.0236 0.2239 -0.2223 -0.0286 -0.0014 0.2863 -0.0529 -0.1006 -0.1408 53 N1 2pz -0.3227 -0.2123 0.8339 -1.3610 0.4073 -0.6592 2.4216 -0.7202 -0.3328 0.0772 54 N2 1s 0.0183 0.0520 0.0278 0.0372 0.0634 0.0160 0.0184 -0.0086 0.0058 0.0729 55 N2 2px 0.2018 0.0818 -0.1222 0.1202 0.0228 0.0392 0.0727 0.0173 -0.0126 -0.0685 56 N2 2px 0.7853 0.2358 -0.2525 0.4195 0.7722 0.3174 0.9875 0.2286 0.0297 0.4631 57 N2 2pz 0.0850 -0.0111 -0.2309 -0.1026 0.0300 -0.0031 0.1418 0.0569 0.1011 0.1409 58 N2 2pz 0.2693 -0.1040 -0.8830 -0.6488 -0.4236 -0.3199 1.1972 0.7539 0.3402 -0.0813 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.3415 0.6518 0.7802 0.8355 0.9090 1.1506 1.1946 1.2357 1.2761 1.3167 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.1201 0.0441 0.0002 0.0025 -0.0007 -0.0001 -0.0132 0.0001 0.0001 0.0185 2 FE 1s 0.2314 0.1849 -0.0009 0.0712 -0.0004 0.0000 -0.0314 0.0002 0.0006 0.0890 3 FE 1s 0.4883 -0.2391 0.0046 -0.2702 -0.0045 -0.0007 -0.0564 0.0002 -0.0012 -0.1514 4 FE 1s -3.6175 2.3172 -0.0187 -0.0044 0.0149 0.0064 1.8860 0.0022 0.0031 1.3631 5 FE 1s -0.2250 -0.4369 0.0042 -0.0170 -0.0056 -0.0015 0.4511 -0.0015 -0.0062 -0.6148 6 FE 1s 0.3102 -0.2139 0.0009 -0.0013 0.0005 -0.0001 -0.2444 0.0004 0.0017 0.1338 7 FE 2px -0.0001 -0.0002 -0.0270 -0.0001 -0.0137 -0.0120 0.0001 -0.0148 0.0038 0.0002 8 FE 2px -0.0006 -0.0014 -0.2039 -0.0010 -0.1034 -0.0918 0.0004 -0.1135 0.0297 0.0012 9 FE 2px -0.0014 0.0016 0.1237 0.0010 0.0495 0.0949 -0.0005 0.0861 -0.0106 -0.0007 10 FE 2px 0.0068 -0.0019 -0.0762 -0.0055 0.0905 -0.8511 0.0041 0.0263 0.3671 -0.0130 11 FE 2px 0.0055 0.0024 0.6195 0.0033 0.6266 0.4713 -0.0041 0.2930 -0.7218 0.0096 12 FE 2pz -0.0187 0.0384 -0.0002 -0.0023 0.0001 0.0001 -0.0056 0.0000 0.0000 -0.0026 13 FE 2pz -0.1377 0.2880 -0.0014 -0.0178 0.0006 0.0010 -0.0437 0.0004 0.0002 -0.0205 14 FE 2pz -0.1836 -0.1377 -0.0005 0.1232 -0.0003 -0.0014 0.0443 -0.0006 -0.0001 0.0287 15 FE 2pz 2.6436 -0.0744 0.0044 -0.0944 -0.0025 0.0001 -0.9305 0.0001 0.0011 -0.3340 16 FE 2pz -0.3291 -0.5082 0.0043 -0.7529 -0.0005 0.0035 0.1074 -0.0031 -0.0055 -0.9901 17 FE 3d0 0.0329 -0.2314 -0.0016 0.8576 0.0012 -0.0048 0.1074 -0.0003 -0.0021 -0.0634 18 FE 3d0 0.1540 0.3595 0.0042 -1.5569 -0.0025 0.0072 -0.1269 0.0007 0.0032 0.1562 19 FE 3d0 -1.8375 -0.6466 -0.0079 2.0317 0.0054 -0.0077 -0.2322 -0.0053 -0.0075 -1.2358 20 FE 3d1+ -0.0012 0.0005 0.3289 0.0000 -0.4653 -0.5237 -0.0005 0.0400 -0.1914 0.0055 21 FE 3d1+ 0.0050 -0.0034 -1.0102 0.0033 0.8265 1.2904 0.0008 -0.0731 0.4042 -0.0117 22 FE 3d1+ -0.0147 0.0046 1.0725 0.0032 -0.7596 -0.1970 -0.0016 0.4880 -0.2124 0.0053 23 FE 3d2+ -0.0011 -0.0002 0.0604 0.0026 -0.6301 0.4838 0.0007 0.1111 0.1606 -0.0067 24 FE 3d2+ 0.0020 0.0028 0.1535 -0.0083 1.4361 -1.1624 -0.0019 -0.2520 -0.4028 0.0177 25 FE 3d2+ -0.0033 -0.0075 -0.5791 0.0068 -2.0464 0.6866 0.0022 0.7429 0.2485 -0.0300 26 FE 4f0 0.0064 -0.0044 0.0004 0.0109 0.0002 0.0004 -0.0012 0.0006 -0.0002 0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0028 0.0030 -0.0002 -0.0001 -0.0068 0.0005 28 FE 4f2+ 0.0003 -0.0001 -0.0006 -0.0002 -0.0034 -0.0074 0.0001 -0.0059 0.0021 -0.0005 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0015 0.0001 0.0000 0.0001 -0.0006 0.0002 0.0030 30 H1 1s 0.0289 0.0844 0.1701 -0.0897 0.0374 -0.4484 0.7730 0.0849 0.7453 0.0683 31 H1 1s 1.4417 -0.3390 -0.1390 0.1200 0.2198 1.2012 -1.3911 -0.0712 -1.5565 -0.3335 32 H2 1s 0.0583 0.1661 -0.1708 -0.1792 -0.0375 0.4523 1.5311 -0.0833 -0.7533 0.2080 33 H2 1s 2.8788 -0.6761 0.1457 0.2322 -0.2236 -1.2065 -2.7460 0.0682 1.5658 -0.8315 34 O1 1s -0.0295 -0.0136 0.0183 0.0129 -0.0004 -0.1766 0.0205 -0.0145 0.0263 0.0247 35 O1 1s -0.0498 -0.0352 0.2500 -0.1174 0.0827 -0.0682 0.2215 -0.0099 0.3313 -0.0217 36 O1 2px -0.2469 0.0915 0.0833 -0.0391 -0.0643 -0.0102 -0.2591 0.0572 -0.3774 -0.0780 37 O1 2px -0.7201 0.0354 0.1137 0.1000 0.0155 -0.5124 0.2351 -0.1393 0.2741 0.1800 38 O1 2px -1.4489 0.2721 -0.0075 0.1298 -0.0610 -1.0830 0.8024 -0.1172 1.0868 0.0098 39 O23 1s -0.0598 -0.0273 -0.0189 0.0276 0.0020 0.1765 0.0399 0.0144 -0.0261 0.0508 40 O23 1s -0.0843 -0.0774 -0.2465 -0.2380 -0.0837 0.0696 0.4378 0.0101 -0.3348 -0.0247 41 O23 2px 0.2460 -0.0909 -0.2239 0.0368 0.2137 -0.0355 0.2559 0.0455 -0.1656 0.0921 42 O23 2px 0.7199 -0.0348 0.3423 -0.1015 -0.1923 -0.1482 -0.2318 0.0266 0.1030 -0.1887 43 O23 2px 1.4316 -0.2735 -0.6147 -0.1344 -1.4979 -0.5030 -0.7867 0.0111 0.9231 -0.0859 44 O23 2py 0.4265 -0.1555 0.2275 0.0670 -0.1991 0.0077 0.4416 0.0406 -0.3426 0.1638 45 O23 2py 1.2516 -0.0626 -0.0615 -0.1806 0.1252 -0.5043 -0.3985 -0.1764 0.2558 -0.3348 46 O23 2py 2.4984 -0.4641 0.3579 -0.2367 0.7864 -0.9625 -1.3710 -0.1408 0.7314 -0.0850 47 N1 1s -0.0280 0.1292 -0.1241 0.0420 -0.0504 -0.0195 -0.0024 -0.0129 0.0127 0.0244 48 N1 2px -0.0899 -0.5747 0.0389 -0.1436 0.2384 0.0266 -0.0365 1.2807 -0.7949 0.3514 49 N1 2px 0.0390 0.5046 -0.8049 0.3780 0.2537 0.0293 -0.1172 -1.2213 0.7012 -0.3125 50 N1 2py -0.1562 -0.9930 0.7017 -0.2451 0.1610 0.3806 -0.0606 -1.0375 0.0601 0.6573 51 N1 2py 0.0614 0.8724 -0.7570 0.6599 -0.7274 -0.0786 -0.2024 0.8581 0.2530 -0.6079 52 N1 2pz -0.0783 -0.5056 0.4002 -0.2424 0.2138 0.2648 0.2222 0.5602 0.4703 -1.3744 53 N1 2pz 0.7886 1.4677 -0.8180 -0.0570 -0.1778 -0.1426 -0.0010 -0.5138 -0.1197 1.9218 54 N2 1s -0.0144 0.0655 0.1230 0.0216 0.0501 0.0192 -0.0013 0.0129 -0.0124 0.0124 55 N2 2px 0.0902 0.5776 0.6192 0.1479 0.2559 0.3414 0.0350 -0.2612 -0.3522 -0.3919 56 N2 2px -0.0371 -0.5115 -1.0464 -0.3845 -0.5054 -0.0501 0.1190 0.1364 0.5743 0.3497 57 N2 2pz -0.0401 -0.2548 -0.3959 -0.1253 -0.2130 -0.2617 0.1105 -0.5662 -0.4830 -0.7071 58 N2 2pz 0.3890 0.7391 0.8107 -0.0238 0.1761 0.1418 -0.0026 0.5230 0.1369 0.9868 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.3248 1.3333 1.4397 1.6447 2.3039 2.4564 2.7250 2.7723 3.3545 5.0831 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0006 0.0002 -0.0006 0.0559 -0.3843 0.0119 -0.5988 0.0146 -0.7313 -0.0087 2 FE 1s -0.0029 0.0012 -0.0018 0.0831 -1.5460 0.0484 -2.4535 0.0602 -3.3670 -0.0429 3 FE 1s 0.0049 -0.0015 -0.0006 0.4878 1.3230 -0.0417 2.1023 -0.0522 4.1469 0.0574 4 FE 1s -0.0393 0.0019 0.0082 -3.0414 -1.5972 0.0378 -0.8571 0.0221 -4.9535 -0.2222 5 FE 1s 0.0206 -0.0008 0.0020 0.1526 1.1702 -0.0259 0.4646 -0.0110 0.9083 0.0649 6 FE 1s -0.0047 -0.0001 -0.0010 0.1467 -0.1536 0.0025 0.0558 -0.0014 -0.0242 0.0051 7 FE 2px 0.0041 -0.0107 0.0871 0.0003 0.0038 0.2074 0.0002 -0.0551 0.0000 -0.0002 8 FE 2px 0.0311 -0.0827 0.6753 0.0019 0.0307 1.6774 0.0017 -0.4527 0.0002 -0.0010 9 FE 2px -0.0176 0.1219 -0.6254 -0.0015 -0.0393 -2.1189 -0.0053 0.4314 -0.0005 0.0008 10 FE 2px -0.3246 -0.4988 0.9062 0.0033 0.0161 0.9909 0.0421 1.4335 0.0015 0.0058 11 FE 2px 0.1860 0.3071 0.4193 0.0006 0.0052 0.2789 0.0093 0.2909 0.0004 0.0033 12 FE 2pz 0.0000 0.0001 -0.0005 0.0409 -0.1933 0.0028 0.1222 -0.0031 0.0133 -0.0003 13 FE 2pz 0.0002 0.0005 -0.0038 0.3205 -1.5530 0.0224 1.0010 -0.0256 0.1122 -0.0030 14 FE 2pz -0.0004 -0.0008 0.0055 -0.4696 1.9351 -0.0278 -1.1967 0.0305 -0.3853 0.0036 15 FE 2pz 0.0083 0.0018 -0.0111 2.1547 -1.1677 0.0238 -0.2965 0.0048 2.4997 0.0456 16 FE 2pz 0.0300 0.0018 0.0011 -0.2207 0.0359 0.0013 -0.2563 0.0057 0.1282 -0.0414 17 FE 3d0 0.0033 0.0002 -0.0006 0.1309 -0.0362 0.0005 0.0177 -0.0003 0.0262 0.0114 18 FE 3d0 -0.0067 -0.0005 0.0010 -0.2710 0.0032 -0.0007 0.0773 -0.0021 0.0186 -0.0352 19 FE 3d0 0.0386 0.0010 0.0088 -2.0232 0.1045 -0.0001 -0.3284 0.0082 -1.0169 0.0718 20 FE 3d1+ 0.1640 -0.1794 0.1159 0.0010 -0.0018 -0.0421 0.0030 0.1523 -0.0001 0.0005 21 FE 3d1+ -0.3567 0.6383 -0.8931 -0.0045 0.0103 0.3536 -0.0191 -0.9129 -0.0003 -0.0036 22 FE 3d1+ 0.1623 0.2447 0.0502 0.0007 -0.0083 -0.4345 -0.0203 -0.6846 -0.0011 -0.0034 23 FE 3d2+ -0.1835 -0.1362 -0.0599 -0.0003 0.0000 0.0014 -0.0021 -0.0771 -0.0001 -0.0001 24 FE 3d2+ 0.4818 0.2747 0.5661 0.0020 -0.0035 -0.1328 0.0119 0.5067 0.0002 0.0018 25 FE 3d2+ -0.9042 0.7044 -0.9536 -0.0038 0.0161 0.7970 0.0159 0.4602 0.0007 0.0051 26 FE 4f0 -0.0003 -0.0003 0.0002 0.0172 -0.0142 0.0007 -0.0349 0.0003 0.1429 -1.0129 27 FE 4f1+ 0.0003 0.0085 -0.0273 0.0001 0.0001 0.0198 -0.0007 -0.0674 -0.0010 -0.0015 28 FE 4f2+ 0.0003 0.0122 0.0239 0.0004 -0.0010 -0.0029 0.0025 0.1004 -0.0006 -0.0393 29 FE 4f3+ 0.0003 -0.0002 -0.0002 0.0144 -0.0201 0.0004 -0.0380 0.0005 0.1328 0.9862 30 H1 1s -0.6238 0.1088 -0.5421 0.3702 0.0471 0.3190 -0.0871 0.0127 0.0985 -0.0017 31 H1 1s 1.4739 0.1920 -0.2353 0.9536 0.2326 0.4930 0.2103 0.3243 0.2952 0.0242 32 H2 1s 0.6210 -0.1072 0.5377 0.7463 0.0734 -0.3190 -0.1813 -0.0063 0.1966 -0.0030 33 H2 1s -1.4475 -0.1926 0.2263 1.9134 0.4346 -0.5095 0.3859 -0.3382 0.5893 0.0498 34 O1 1s -0.0065 -0.1227 0.0542 -0.2822 -0.4645 -0.5114 -0.7427 -1.6943 0.9529 -0.0013 35 O1 1s -0.1429 -0.0400 0.1216 -0.1805 -0.8777 -1.2536 -1.0916 -2.8844 1.9021 -0.0047 36 O1 2px 0.2825 0.1043 -0.6695 0.5184 0.0669 0.3179 -0.1816 -0.1650 0.1909 0.0010 37 O1 2px -0.2143 -0.4310 1.6000 -1.6311 -0.0662 -0.8294 0.4144 0.6190 -1.0899 -0.0101 38 O1 2px -0.8329 -0.2413 -0.1874 -0.7344 -0.2228 -0.5675 -0.3968 -0.5327 -0.3961 -0.0332 39 O23 1s 0.0042 0.1238 -0.0526 -0.5663 -0.9026 0.5514 -1.3501 1.7417 1.9101 0.0141 40 O23 1s 0.1459 0.0427 -0.1239 -0.3647 -1.6886 1.3222 -1.9451 2.9516 3.8121 0.0225 41 O23 2px 0.1478 -1.1127 -0.5735 -0.5227 -0.0553 0.2115 0.1817 0.0405 -0.1909 -0.0033 42 O23 2px -0.0891 1.6425 1.0271 1.6411 0.0350 -0.5806 -0.4117 -0.1359 1.0898 0.0169 43 O23 2px -1.2137 -0.4807 -1.1701 0.7320 0.2067 -0.3249 0.3671 -0.3858 0.3949 0.0271 44 O23 2py 0.2339 0.7615 -0.4366 -0.9045 -0.0976 0.2435 0.3074 -0.2286 -0.3308 -0.0045 45 O23 2py -0.1774 -1.4425 1.2342 2.8426 0.0661 -0.6143 -0.6860 0.8251 1.8884 0.0284 46 O23 2py -0.2627 -0.0038 0.4505 1.2748 0.3576 -0.4915 0.6445 -0.4235 0.6843 0.0495 47 N1 1s -0.0049 0.0218 -0.0266 -0.0210 -0.0125 0.0033 0.0015 -0.0148 -0.0003 0.0183 48 N1 2px -0.9332 -0.0071 0.1880 0.1344 -0.0897 0.0792 0.0195 -0.0286 -0.0143 0.0007 49 N1 2px 1.0640 -0.2712 -0.2364 -0.3645 -0.1293 -0.4897 -0.1715 -0.3314 -0.1692 -0.0027 50 N1 2py -0.0751 -0.1525 -0.0649 0.2323 -0.1566 0.0709 0.0333 -0.0596 -0.0247 0.0005 51 N1 2py -0.2693 0.5343 -0.2630 -0.6320 -0.2020 0.3128 -0.2723 0.1415 -0.2923 0.0064 52 N1 2pz 0.6134 -0.0501 0.0720 -0.0684 -0.1304 0.0726 -0.0107 -0.0595 -0.0469 0.0020 53 N1 2pz -0.6761 -0.1660 -0.1786 0.6096 0.1453 0.0731 0.2308 0.2099 -0.2622 -0.0336 54 N2 1s 0.0038 -0.0219 0.0268 -0.0103 -0.0064 -0.0026 0.0011 0.0144 0.0002 -0.0001 55 N2 2px -0.4958 -0.1344 0.0410 -0.1340 0.0933 0.0964 -0.0207 -0.0645 0.0142 -0.0001 56 N2 2px 0.2675 0.3254 -0.3503 0.3628 0.1212 0.0158 0.1593 -0.0545 0.1690 -0.0031 57 N2 2pz -0.5487 0.0539 -0.0720 -0.0342 -0.0673 -0.0689 -0.0038 0.0596 -0.0234 0.0010 58 N2 2pz 0.5868 0.1614 0.1755 0.3055 0.0705 -0.0790 0.1066 -0.2167 -0.1316 -0.0176 Orbital 51 52 53 54 55 56 57 58 Energy 5.0875 5.1565 5.1745 5.4672 5.6426 40.2709 40.3294 56.2811 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0010 0.0023 0.0889 -0.0050 -0.0005 -0.0004 0.0053 2.3947 2 FE 1s -0.0051 0.0116 0.4566 -0.0055 -0.0026 0.0027 -0.0388 2.3098 3 FE 1s 0.0071 -0.0173 -0.6823 -0.0645 0.0043 -0.0046 0.0658 -1.3362 4 FE 1s -0.0124 0.0211 1.0220 0.4150 -0.0089 -0.0030 0.0416 0.9406 5 FE 1s 0.0037 -0.0011 -0.0752 -0.0758 0.0011 0.0088 -0.1252 -0.2734 6 FE 1s -0.0004 -0.0001 -0.0148 0.0093 0.0001 -0.0023 0.0321 0.0089 7 FE 2px -0.0018 0.0052 -0.0002 0.0001 0.0064 1.7534 0.1239 0.0000 8 FE 2px -0.0163 0.0494 -0.0016 0.0006 0.0624 1.1189 0.0791 0.0000 9 FE 2px 0.0262 -0.0546 0.0012 -0.0008 -0.0969 -0.5818 -0.0411 0.0000 10 FE 2px -0.0088 -0.3270 0.0119 -0.0019 0.3624 0.1507 0.0107 0.0000 11 FE 2px -0.0169 -0.0218 0.0004 -0.0008 -0.1067 0.0319 0.0023 0.0000 12 FE 2pz -0.0001 0.0000 -0.0006 -0.0148 0.0001 -0.1240 1.7561 -0.0188 13 FE 2pz -0.0005 0.0006 -0.0039 -0.1409 0.0008 -0.0799 1.1314 -0.0323 14 FE 2pz 0.0017 -0.0011 0.0631 0.2601 -0.0017 0.0431 -0.6099 0.0633 15 FE 2pz 0.0031 -0.0090 -0.6484 -0.8102 0.0079 -0.0168 0.2374 -0.2448 16 FE 2pz 0.0004 -0.0038 0.0024 0.0680 -0.0006 0.0029 -0.0416 0.0014 17 FE 3d0 0.0003 -0.0002 -0.0172 -0.0080 0.0002 -0.0003 0.0049 -0.0024 18 FE 3d0 -0.0009 0.0002 0.0311 0.0037 -0.0004 -0.0007 0.0092 -0.0125 19 FE 3d0 0.0012 0.0071 0.3032 0.1468 -0.0021 0.0090 -0.1277 0.1607 20 FE 3d1+ -0.0017 -0.0317 0.0013 -0.0002 0.0175 -0.0058 -0.0004 0.0000 21 FE 3d1+ -0.0079 0.2093 -0.0076 0.0015 -0.1528 0.0499 0.0035 0.0000 22 FE 3d1+ 0.0044 0.1239 -0.0013 0.0035 0.4117 -0.0408 -0.0029 0.0000 23 FE 3d2+ 0.0020 0.0195 -0.0008 0.0001 -0.0139 0.0012 0.0001 0.0000 24 FE 3d2+ -0.0021 -0.1297 0.0047 -0.0008 0.1168 -0.0187 -0.0013 0.0000 25 FE 3d2+ -0.0211 0.0136 -0.0017 -0.0030 -0.6700 0.0522 0.0037 0.0000 26 FE 4f0 -0.0217 0.0052 0.9710 0.1214 -0.0126 0.0000 -0.0011 0.0058 27 FE 4f1+ 1.1413 -0.8343 0.0298 -0.0092 0.0097 -0.0029 -0.0002 0.0000 28 FE 4f2+ 0.8345 1.1388 -0.0295 0.0141 0.0345 0.0022 0.0002 0.0000 29 FE 4f3+ 0.0124 0.0495 0.9995 0.1091 -0.0014 0.0001 -0.0012 0.0045 30 H1 1s -0.0085 0.0260 -0.0352 -0.0180 -0.0473 0.0229 -0.0030 -0.0058 31 H1 1s -0.0432 0.0693 -0.0964 -0.1501 -0.0182 0.0432 0.0208 -0.0719 32 H2 1s 0.0092 -0.0287 -0.0674 -0.0361 0.0481 -0.0219 -0.0107 -0.0117 33 H2 1s 0.0444 -0.0702 -0.1854 -0.3023 0.0225 -0.0469 0.0321 -0.1438 34 O1 1s 0.0211 0.2092 -0.2302 -0.0590 0.0898 0.0007 -0.0002 -0.0390 35 O1 1s 0.0497 0.3702 -0.4688 -0.1515 0.2739 -0.0611 0.0332 -0.1183 36 O1 2px -0.0140 0.0687 -0.0628 -0.0328 -0.0210 0.0248 -0.0063 -0.0102 37 O1 2px 0.0384 -0.2531 0.3256 0.1963 0.1095 -0.0782 -0.0137 0.1083 38 O1 2px 0.0355 0.0164 0.0857 0.1591 0.2418 -0.0600 -0.0370 0.1100 39 O23 1s -0.0150 -0.2274 -0.4416 -0.1264 -0.0851 -0.0006 -0.0005 -0.0780 40 O23 1s -0.0380 -0.4070 -0.9049 -0.3196 -0.2639 0.0532 0.0788 -0.2366 41 O23 2px 0.0123 0.0377 0.0595 0.0339 0.0114 0.0116 0.0089 0.0102 42 O23 2px -0.0162 -0.0947 -0.3139 -0.1996 -0.0023 -0.0484 0.0048 -0.1083 43 O23 2px 0.0305 0.0924 -0.0884 -0.1574 -0.1461 -0.0762 0.0273 -0.1100 44 O23 2py -0.0249 0.0624 0.1029 0.0585 -0.0326 0.0200 0.0154 0.0176 45 O23 2py 0.0617 -0.2617 -0.5409 -0.3461 0.1376 -0.0643 0.0096 -0.1875 46 O23 2py 0.0239 -0.0323 -0.1457 -0.2718 0.3685 -0.0332 0.0543 -0.1905 47 N1 1s 0.0227 -0.0042 -0.1921 1.6634 -1.2368 -0.0066 -0.0265 -0.0046 48 N1 2px 0.0046 0.0086 -0.0144 0.0930 -0.0459 0.0063 0.0079 0.0025 49 N1 2px -0.0010 0.0272 0.0446 -0.1056 0.0307 -0.0539 -0.0076 0.0506 50 N1 2py -0.0020 0.0099 -0.0252 0.1609 -0.0996 0.0055 0.0133 0.0044 51 N1 2py -0.0003 -0.0070 0.0810 -0.1839 -0.0658 0.0302 -0.0045 0.0876 52 N1 2pz 0.0060 0.0083 -0.0034 0.1205 -0.0676 0.0063 0.0074 0.0064 53 N1 2pz -0.0144 -0.0361 0.0026 -0.0439 -0.0351 0.0030 0.0317 0.0202 54 N2 1s -0.0224 -0.0333 -0.0835 0.8407 1.2259 0.0093 -0.0123 -0.0023 55 N2 2px 0.0011 0.0163 0.0131 -0.0935 -0.1082 0.0095 -0.0068 -0.0025 56 N2 2px 0.0005 0.0004 -0.0461 0.1058 -0.0424 -0.0016 0.0037 -0.0506 57 N2 2pz -0.0063 -0.0104 -0.0008 0.0606 0.0668 -0.0070 0.0030 0.0032 58 N2 2pz 0.0115 0.0408 -0.0002 -0.0210 0.0353 -0.0063 0.0153 0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1147 -1.5349 -0.9079 -0.7957 -0.7477 -0.7159 0.0000 0.0000 -0.1547 -0.0704 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0193 0.9561 0.0000 0.0000 1 FE 2py -0.1581 -0.0091 0.0131 -0.0114 -0.0047 0.0000 0.0009 0.0024 0.0055 -0.0048 2 FE 2py -1.0483 -0.0635 0.0933 -0.0818 -0.0338 0.0001 0.0069 0.0177 0.0402 -0.0348 3 FE 2py -0.5502 -0.0195 0.0319 -0.0646 -0.0502 0.0007 -0.0109 -0.0068 -0.0188 -0.0269 4 FE 2py -0.0053 0.0476 -0.0764 0.1085 0.0625 -0.0009 0.0175 -0.0073 0.5454 1.0364 5 FE 2py -0.0002 -0.0026 -0.0073 0.2190 0.2161 -0.0033 0.0526 0.0468 -1.8993 -1.4320 6 FE 3d2- -0.0011 -0.0199 0.0409 0.0885 -0.0345 0.0016 -1.2158 0.3674 -0.0224 0.0555 7 FE 3d2- -0.0004 -0.0174 0.0172 0.0845 -0.0106 0.0010 -0.3201 0.1004 -0.0160 -0.0374 8 FE 3d2- 0.0012 -0.0077 0.0443 0.1723 0.1476 -0.0020 0.0926 0.0667 0.0885 0.9304 9 FE 3d1- -0.0012 -0.0315 0.1210 0.0485 0.0806 -0.0015 -0.3885 -1.2151 0.0087 0.0396 10 FE 3d1- -0.0004 -0.0306 0.0641 0.0649 0.0919 -0.0014 -0.0950 -0.3109 -0.0335 -0.0468 11 FE 3d1- -0.0015 0.0007 0.0284 0.1419 0.1475 -0.0026 0.0601 0.0723 0.2562 -0.1883 12 FE 4f3- 0.0014 0.0000 0.0000 0.0004 0.0003 -0.0035 0.0001 0.0001 0.0000 0.0002 13 FE 4f2- 0.0012 0.0018 -0.0024 -0.0014 0.0038 -0.0002 -0.0012 -0.0002 0.0000 -0.0010 14 FE 4f1- 0.0011 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0004 -0.0002 -0.0002 0.0012 15 H2 1s -0.0003 -0.1723 -0.3300 -0.0216 0.0721 -0.0018 -0.0345 -0.0462 0.0071 -0.0660 16 H2 1s -0.0015 -0.0209 -0.1384 -0.1601 -0.0921 0.0005 -0.0701 -0.0672 0.1311 0.6383 17 O1 2py -0.0008 0.0038 -0.0717 0.2871 -0.3766 -0.3471 0.0464 -0.0599 0.0510 0.0718 18 O1 2py -0.0016 0.0012 -0.0551 0.2261 -0.3255 -0.2931 0.0426 -0.0625 0.0080 0.0857 19 O1 2py -0.0002 0.0007 -0.0104 -0.0947 -0.1878 -0.0822 -0.0381 -0.0437 0.3543 -0.3698 20 O23 1s -0.0069 0.6254 -0.0960 -0.0512 0.0172 -0.0015 -0.0776 -0.0660 0.0662 -0.0865 21 O23 1s 0.0098 -0.7349 0.1703 -0.0121 -0.1762 0.0042 0.1274 0.0918 -0.3566 0.0730 22 O23 2px 0.0039 0.0239 0.4062 -0.2101 0.2418 -0.6250 0.0039 0.1012 0.0090 -0.1542 23 O23 2px 0.0030 0.0029 0.3347 -0.1917 0.1870 -0.5274 0.0129 0.1083 0.0973 -0.1348 24 O23 2px 0.0000 0.0107 0.0629 -0.0079 0.0683 -0.1508 0.0304 0.0366 0.0677 1.9348 25 O23 2py 0.0054 0.0500 0.5599 0.1960 -0.2878 0.3650 0.0997 0.0553 0.1182 -0.1235 26 O23 2py 0.0014 0.0087 0.4684 0.1079 -0.2869 0.3079 0.1079 0.0621 0.1848 -0.0623 27 O23 2py -0.0001 0.0196 0.0893 -0.2051 -0.2485 0.0903 -0.0232 -0.0241 0.8258 2.6184 28 N1 1s -0.0028 -0.0014 0.0097 0.1473 0.1274 -0.0018 0.0212 0.0239 0.0368 -0.0066 29 N1 2px 0.0019 0.0003 -0.0228 -0.3754 -0.3245 -0.0001 -0.0718 -0.0641 0.0419 -0.0926 30 N1 2px 0.0014 0.0042 -0.0301 -0.3952 -0.3258 0.0072 -0.1048 -0.1026 0.1761 -0.4724 31 N1 2py 0.0032 0.0018 -0.0400 -0.6429 -0.5496 0.0106 -0.1153 -0.1193 -0.0613 0.0847 32 N1 2py 0.0047 -0.0094 -0.0341 -0.7930 -0.6735 0.0081 -0.2014 -0.1913 0.1871 0.3998 33 N1 2pz 0.0028 0.0006 -0.0298 -0.5420 -0.4496 0.0063 -0.0939 -0.1008 0.0196 0.1674 34 N1 2pz 0.0032 -0.0009 -0.0371 -0.5729 -0.5197 0.0078 -0.1541 -0.1461 0.1491 0.5177 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0029 0.0045 -0.0042 -0.0672 0.1238 36 N2 2py 0.0013 -0.0084 0.0091 -0.0550 -0.0552 0.0025 -0.0100 -0.0069 -0.0595 0.6134 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0410 -0.0089 -0.0014 0.0534 0.0731 0.1262 0.2107 0.2189 0.2878 0.7799 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0019 -0.0099 0.0003 -0.0032 0.0000 0.0277 0.0079 -0.0011 0.0172 0.0268 2 FE 2py -0.0136 -0.0720 0.0020 -0.0236 0.0003 0.2028 0.0578 -0.0076 0.1271 0.2025 3 FE 2py -0.0147 -0.0252 0.0009 0.0105 0.0003 0.1541 0.0511 -0.0545 0.0819 -0.1238 4 FE 2py -0.1272 0.5799 -0.0171 0.0376 -0.0050 -2.4479 -0.7733 1.1562 0.1136 0.0788 5 FE 2py 0.7300 -2.1027 0.0420 -1.4516 -0.0100 -0.0369 0.0184 -0.8322 -1.5176 -0.6094 6 FE 3d2- 0.0419 0.0423 -0.0010 0.0341 0.0002 0.0368 0.1486 0.0251 -0.0717 0.0602 7 FE 3d2- 0.0489 0.0517 -0.0014 0.0652 0.0004 -0.0641 0.1480 -0.0670 -0.0475 0.1325 8 FE 3d2- -0.4176 -0.9065 0.0208 -0.9819 -0.0083 0.1933 -3.2164 -0.3140 2.0528 -0.5502 9 FE 3d1- -0.0824 -0.0348 0.0011 -0.0149 0.0001 0.0655 -0.0630 -0.0781 -0.0786 -0.3272 10 FE 3d1- -0.0240 -0.0314 0.0007 -0.0248 -0.0002 -0.0992 -0.1288 -0.0473 -0.0636 1.0242 11 FE 3d1- 0.1151 0.6513 -0.0144 0.9355 0.0068 -0.0964 2.0637 -0.4010 1.3888 -1.0861 12 FE 4f3- -0.0006 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0023 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0023 0.0001 0.0015 0.0000 0.0019 -0.0001 -0.0063 0.0018 -0.0040 15 H2 1s 0.0799 0.0146 -0.0006 -0.0685 -0.0005 0.0246 0.0316 0.3041 0.0386 0.2942 16 H2 1s -0.4188 0.3022 -0.0059 -0.1192 -0.0014 0.3894 -0.0925 4.0785 1.2696 -0.2515 17 O1 2py 0.0474 -0.0915 -0.0653 -0.0786 0.0660 0.0204 0.1621 -0.0125 0.0380 0.1803 18 O1 2py 0.0720 -0.1517 -0.1416 -0.1620 0.2027 -0.0055 0.4362 -0.0676 0.0328 -0.1901 19 O1 2py -0.1540 1.3920 0.6331 1.7564 -1.2962 0.5996 1.1297 0.4196 0.0489 0.3960 20 O23 1s 0.0576 -0.0758 0.0015 -0.0549 -0.0002 0.0873 0.0418 0.0626 0.1338 0.0320 21 O23 1s -0.0506 0.1675 -0.0051 0.1846 0.0005 -0.9669 -0.1584 -0.5927 -1.9561 0.4305 22 O23 2px 0.0482 0.0876 -0.1180 0.0051 0.1159 -0.0401 -0.1830 0.2046 0.0060 -0.2293 23 O23 2px 0.0633 0.1662 -0.2540 -0.0093 0.3542 -0.0828 -0.5430 0.6896 -0.0199 0.0638 24 O23 2px -1.0345 -0.5206 1.1562 -0.8407 -2.2814 -0.1795 -1.3720 1.4444 1.7900 -0.3408 25 O23 2py 0.1797 -0.0240 0.0671 -0.1452 -0.0684 -0.0282 0.0074 0.3296 0.0875 -0.0376 26 O23 2py 0.2555 0.0010 0.1431 -0.3295 -0.2078 -0.1545 -0.0674 1.0595 0.0300 -0.2683 27 O23 2py -2.1044 1.8071 -0.6924 1.9863 1.3274 0.8838 -0.1167 3.3403 3.2019 0.2000 28 N1 1s -0.0217 -0.0312 0.0010 -0.0463 -0.0001 0.1087 0.0145 0.0101 -0.1268 0.2125 29 N1 2px -0.2451 0.0337 0.3523 -0.0587 0.3094 -0.1205 0.1036 0.0720 -0.0976 -0.6947 30 N1 2px -0.6076 0.3506 1.0163 0.1418 1.2910 -1.2432 1.3510 0.2834 -0.0449 0.7401 31 N1 2py -0.0177 0.3891 -0.2117 -0.2191 -0.1814 0.0261 -0.0255 -0.0162 -0.0814 -0.8348 32 N1 2py -0.0720 1.3752 -0.6206 -0.6190 -0.7537 -0.8014 -0.3363 -0.2408 0.9548 1.6602 33 N1 2pz 0.2083 -0.1581 0.0020 0.3973 0.0031 0.0487 -0.0917 0.1789 -0.2436 -0.6830 34 N1 2pz 0.5876 -0.4937 0.0056 1.5044 0.0111 -0.7283 -1.2640 0.6273 0.1523 1.4058 35 N2 2py 0.2061 0.1782 0.1997 -0.0631 0.1782 0.1153 -0.1022 -0.0702 0.0440 0.1842 36 N2 2py 0.4983 0.4210 0.5826 -0.4510 0.7410 0.6687 -1.3370 -0.3651 0.5170 0.1886 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.9059 1.1529 1.2353 1.2651 1.2767 1.2934 1.3255 1.3325 1.4404 2.4534 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0142 -0.0119 -0.0149 -0.0001 0.0036 0.0001 0.0041 -0.0107 -0.0874 0.2075 2 FE 2py 0.1074 -0.0910 -0.1144 -0.0005 0.0278 0.0010 0.0313 -0.0825 -0.6777 1.6780 3 FE 2py -0.0523 0.0945 0.0869 -0.0001 -0.0090 -0.0005 -0.0184 0.1221 0.6288 -2.1198 4 FE 2py -0.0841 -0.8537 0.0202 -0.0035 0.3606 0.0042 -0.3213 -0.5017 -0.9066 0.9858 5 FE 2py -0.6380 0.4703 0.3033 0.0035 -0.7167 -0.0079 0.1893 0.3061 -0.4189 0.2779 6 FE 3d2- -0.6064 -0.4861 -0.1096 0.0003 -0.1642 -0.0011 0.1863 0.1326 -0.0605 -0.0021 7 FE 3d2- 1.4367 1.1650 0.2540 -0.0004 0.4097 0.0030 -0.4890 -0.2758 0.5660 0.1351 8 FE 3d2- -2.0536 -0.6871 -0.7436 0.0103 -0.2551 -0.0064 0.9117 -0.7020 -0.9541 -0.7973 9 FE 3d1- 0.4443 -0.5203 0.0365 0.0033 -0.1907 -0.0037 0.1688 -0.1741 -0.1149 -0.0425 10 FE 3d1- -0.8288 1.2830 -0.0713 -0.0078 0.4051 0.0086 -0.3680 0.6363 0.8904 0.3578 11 FE 3d1- 0.7534 -0.1942 0.4884 -0.0013 -0.2061 -0.0051 0.1643 0.2478 -0.0494 -0.4323 12 FE 4f3- 0.0000 -0.0004 0.0002 -0.0188 0.0001 0.0011 0.0002 -0.0001 0.0000 -0.0004 13 FE 4f2- -0.0036 0.0075 0.0060 0.0004 -0.0016 0.0002 0.0004 -0.0120 0.0238 0.0039 14 FE 4f1- 0.0023 0.0027 0.0000 0.0000 -0.0067 -0.0001 0.0016 0.0086 0.0267 0.0195 15 H2 1s 0.0676 0.7896 -0.1305 0.0168 -1.2863 -0.0186 1.0866 -0.1839 -0.9345 -0.5539 16 H2 1s 0.3890 -2.1032 0.0899 -0.0319 2.6741 0.0406 -2.5489 -0.3414 -0.4046 -0.8627 17 O1 2py -0.1628 -0.0221 0.0130 0.5642 0.0256 -0.1818 0.0096 -0.7699 0.1596 0.0353 18 O1 2py 0.1269 0.0734 0.0610 -0.7563 -0.0340 0.2251 0.0014 1.2303 -0.1561 -0.1121 19 O1 2py 0.9831 0.0265 0.0480 0.5900 0.2557 0.0792 -0.5317 -0.2354 0.7145 -0.0196 20 O23 1s -0.0033 0.3060 0.0270 -0.0020 -0.0442 0.0004 0.0078 0.2116 0.0949 0.9002 21 O23 1s 0.1492 0.1229 0.0236 0.0046 -0.5730 -0.0064 0.2530 0.0680 0.2149 2.1964 22 O23 2px 0.1965 0.0109 0.0448 0.9630 -0.3246 -0.3098 0.2340 0.7738 0.4367 0.2457 23 O23 2px -0.1183 -0.5058 -0.1819 -1.2821 0.2317 0.3793 -0.1770 -1.4601 -1.2395 -0.6230 24 O23 2px -0.7925 -0.9684 -0.1466 1.0105 0.7287 0.1404 -0.2626 0.0056 -0.4584 -0.4790 25 O23 2py 0.0167 -0.0213 0.0944 -0.5463 -0.5614 0.1672 0.4314 -0.2358 1.0834 0.4960 26 O23 2py 0.0465 -0.7342 -0.1799 0.7352 0.4000 -0.2103 -0.3125 -0.0205 -2.4700 -1.3031 27 O23 2py 0.5952 -1.6211 -0.1785 -0.6037 1.7344 -0.0506 -1.5218 -0.4912 0.6427 -0.8691 28 N1 1s 0.0900 -0.0330 -0.0229 -0.0005 0.0214 0.0005 -0.0075 0.0379 0.0463 0.0049 29 N1 2px -0.1726 0.3836 -1.0265 0.4336 0.0387 1.3401 -0.0495 -0.1558 0.0624 0.0686 30 N1 2px 0.7399 -0.0794 0.8471 -0.4545 0.2673 -1.0589 -0.2972 0.5347 0.2656 0.3071 31 N1 2py -0.4358 0.4602 0.0878 -0.2359 -0.7339 -0.7712 -0.9847 -0.1870 -0.1159 0.1571 32 N1 2py 0.6070 -0.0545 -0.2370 0.2421 0.9994 0.6188 0.7158 0.3494 0.5430 -0.1380 33 N1 2pz -0.3815 0.4487 0.9671 -0.0143 0.8489 -0.0064 0.9836 -0.0843 -0.1258 0.1220 34 N1 2pz 0.3222 -0.2433 -0.8956 0.0102 -0.2451 0.0098 -1.0668 -0.2893 0.3064 0.1324 35 N2 2py -0.0687 -0.1019 0.9519 0.2462 -0.4120 0.7632 -0.4330 0.0370 -0.1115 0.0192 36 N2 2py -0.3369 0.0417 -0.8684 -0.2519 0.2753 -0.6098 0.6023 -0.2866 0.0416 -0.3350 Orbital 31 32 33 34 35 36 Energy 2.7729 5.0855 5.0907 5.1622 5.6433 40.2673 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0544 -0.0013 0.0009 -0.0052 -0.0064 1.7578 2 FE 2py -0.4467 -0.0124 0.0086 -0.0488 -0.0623 1.1216 3 FE 2py 0.4240 0.0215 -0.0125 0.0556 0.0968 -0.5833 4 FE 2py 1.4370 -0.0047 0.0063 0.3268 -0.3627 0.1511 5 FE 2py 0.2925 -0.0162 0.0106 0.0200 0.1067 0.0320 6 FE 3d2- 0.0777 -0.0017 0.0011 0.0193 -0.0139 -0.0012 7 FE 3d2- -0.5075 0.0027 -0.0021 -0.1286 0.1169 0.0188 8 FE 3d2- -0.4612 0.0168 -0.0082 0.0090 -0.6700 -0.0523 9 FE 3d1- 0.1519 -0.0019 0.0012 0.0316 -0.0175 -0.0058 10 FE 3d1- -0.9125 -0.0064 0.0030 -0.2092 0.1530 0.0500 11 FE 3d1- -0.6862 0.0052 -0.0036 -0.1223 -0.4116 -0.0410 12 FE 4f3- -0.0009 0.7041 1.2267 -0.0013 0.0053 0.0000 13 FE 4f2- -0.1009 -0.7218 0.4154 1.1412 0.0330 -0.0021 14 FE 4f1- -0.0666 0.9916 -0.5683 0.8328 -0.0099 -0.0029 15 H2 1s -0.0192 0.0127 -0.0065 0.0459 -0.0824 -0.0391 16 H2 1s -0.5726 0.0659 -0.0411 0.1238 -0.0340 -0.0771 17 O1 2py 0.0861 0.0186 0.0058 -0.0009 -0.0150 0.0000 18 O1 2py -0.3060 -0.0367 -0.0117 -0.0281 0.0408 -0.0057 19 O1 2py -0.0717 0.0191 0.0114 -0.0527 0.1795 -0.0286 20 O23 1s 2.9658 -0.0281 0.0184 0.3731 0.1525 -0.0012 21 O23 1s 5.0425 -0.0675 0.0437 0.6627 0.4682 0.1016 22 O23 2px -0.2204 -0.0086 0.0328 -0.0600 0.0318 0.0210 23 O23 2px 0.8076 0.0259 -0.0690 0.2497 -0.1330 -0.0634 24 O23 2px -0.4080 0.0381 0.0177 0.0308 -0.3659 -0.0293 25 O23 2py -0.2104 -0.0199 -0.0050 -0.1055 0.0247 0.0364 26 O23 2py 0.7882 0.0550 0.0013 0.3758 -0.1482 -0.1212 27 O23 2py -0.8520 0.0413 -0.0509 -0.0485 -0.2753 -0.1080 28 N1 1s -0.0252 0.0285 -0.0257 -0.0342 2.1298 -0.0146 29 N1 2px -0.0586 0.0023 0.0067 -0.0120 0.0991 0.0064 30 N1 2px 0.1354 -0.0120 -0.0235 0.0132 0.0662 0.0299 31 N1 2py -0.0958 0.0006 -0.0053 -0.0229 0.1598 0.0143 32 N1 2py -0.1794 0.0078 0.0126 -0.0144 0.0462 -0.0198 33 N1 2pz -0.1027 0.0090 -0.0057 -0.0174 0.1162 0.0117 34 N1 2pz 0.3710 -0.0161 0.0118 0.0709 0.0609 0.0090 35 N2 2py 0.0029 0.0047 0.0021 -0.0014 -0.0058 0.0016 36 N2 2py -0.2073 -0.0093 -0.0122 -0.0172 -0.0344 -0.0358 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6833 -3.1160 -3.1126 -0.8761 -0.7860 -0.7740 -0.7529 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.9926 1.3385 1.0915 1 FE 1s -0.6133 -0.0008 0.0004 -0.0964 -0.0004 -0.0007 -0.0172 0.0005 0.0006 0.0072 2 FE 1s -1.0880 0.0002 0.0001 -0.2033 -0.0008 -0.0016 -0.0382 0.0010 0.0013 0.0117 3 FE 1s -0.7203 -0.0076 0.0028 -0.1913 -0.0012 -0.0015 -0.0379 0.0016 0.0002 0.0358 4 FE 1s -0.0271 0.0202 -0.0072 0.1387 0.0131 0.0079 0.5310 -0.0099 -0.0004 -0.1904 5 FE 1s 0.0258 0.0185 -0.0037 0.2271 -0.0145 -0.0170 -1.2066 0.0070 0.0019 0.1222 6 FE 1s 0.0003 0.0050 -0.0017 -0.0996 0.0025 0.0005 0.0763 -0.0007 0.0002 -0.0119 7 FE 2px 0.0000 -0.0600 -0.1462 0.0000 -0.0195 -0.0033 0.0004 0.0024 -0.0001 -0.0001 8 FE 2px 0.0000 -0.3982 -0.9698 0.0002 -0.1396 -0.0235 0.0032 0.0178 -0.0008 -0.0007 9 FE 2px 0.0000 -0.2090 -0.5101 0.0002 -0.0623 -0.0436 0.0022 -0.0089 -0.0042 0.0004 10 FE 2px 0.0000 0.0008 -0.0019 -0.0003 0.1786 -0.1132 0.0001 -0.0883 -0.0074 0.0036 11 FE 2px 0.0001 0.0007 0.0011 -0.0022 0.1966 0.3916 -0.0103 0.0980 0.0270 -0.0047 12 FE 2pz 0.0000 0.1461 -0.0598 -0.0047 0.0003 0.0002 0.0143 0.0000 0.0000 0.0009 13 FE 2pz -0.0001 0.9692 -0.3971 -0.0335 0.0023 0.0016 0.1022 0.0003 0.0000 0.0058 14 FE 2pz -0.0007 0.5132 -0.2107 -0.0651 0.0019 0.0012 0.0961 -0.0002 0.0001 -0.0075 15 FE 2pz 0.0054 -0.0191 0.0055 0.3730 -0.0181 -0.0093 -0.6475 0.0075 -0.0010 0.1657 16 FE 2pz -0.0057 -0.0094 0.0026 0.2301 -0.0036 0.0006 -0.0254 0.0002 -0.0007 0.0079 17 FE 3d0 -0.0007 0.0006 -0.0003 -0.0416 -0.0013 -0.0044 -0.1108 -0.0525 0.0039 -1.2484 18 FE 3d0 -0.0019 0.0057 -0.0022 -0.0304 0.0001 -0.0019 -0.0312 -0.0186 0.0013 -0.4157 19 FE 3d0 -0.0040 0.0124 -0.0045 -0.3192 0.0118 0.0064 0.5035 -0.0051 0.0000 -0.0951 20 FE 3d1+ -0.0002 -0.0008 -0.0019 -0.0004 -0.0412 0.1213 -0.0007 -0.8633 -0.9209 0.0335 21 FE 3d1+ -0.0011 -0.0008 -0.0017 -0.0025 -0.0025 0.1295 -0.0023 -0.2111 -0.2952 0.0076 22 FE 3d1+ 0.0004 -0.0015 -0.0020 -0.0029 0.1175 0.4213 -0.0100 0.1882 0.0462 -0.0083 23 FE 3d2+ -0.0001 0.0000 0.0000 0.0002 0.0761 -0.1077 -0.0005 0.9447 -0.8255 -0.0424 24 FE 3d2+ -0.0005 0.0000 -0.0001 -0.0004 0.0268 -0.1026 0.0008 0.2328 -0.2663 -0.0102 25 FE 3d2+ 0.0002 0.0010 0.0018 -0.0012 0.0660 0.0085 -0.0015 -0.0273 0.0003 0.0011 26 FE 4f0 0.0003 0.0007 -0.0005 0.0013 0.0004 0.0012 0.0035 0.0002 0.0001 -0.0006 27 FE 4f1+ 0.0000 -0.0012 0.0006 -0.0005 -0.0006 0.0006 0.0004 0.0001 0.0000 0.0000 28 FE 4f2+ 0.0000 0.0002 -0.0002 0.0007 -0.0029 0.0003 -0.0005 0.0009 -0.0001 0.0001 29 FE 4f3+ 0.0001 0.0003 -0.0006 0.0012 0.0001 0.0000 0.0033 -0.0001 0.0000 -0.0007 30 O1 2pz -0.0007 -0.0035 -0.0027 0.1743 0.4204 -0.2064 0.2656 -0.1059 0.0114 -0.0501 31 O1 2pz 0.0001 -0.0032 -0.0026 0.1421 0.3612 -0.1357 0.2152 -0.1028 0.0101 -0.0433 32 O1 2pz -0.0018 0.0019 -0.0017 -0.1766 -0.0277 -0.2033 0.3577 -0.0716 -0.0186 -0.0468 33 O23 2pz -0.0013 -0.0026 0.0053 0.3450 -0.4024 0.2224 0.5469 0.0994 -0.0115 -0.1157 34 O23 2pz 0.0003 -0.0018 0.0043 0.2819 -0.3467 0.1489 0.4468 0.0973 -0.0102 -0.1016 35 O23 2pz -0.0030 0.0053 -0.0015 -0.3576 0.0478 0.2182 0.7058 0.0644 0.0187 -0.1035 36 N1 1s -0.0021 0.0019 -0.0024 0.1145 0.0447 0.1032 -0.1033 0.0203 0.0045 0.0079 37 N1 2px -0.0002 -0.0013 0.0015 -0.2789 -0.0987 -0.2526 0.2557 -0.0582 -0.0250 -0.0152 38 N1 2px 0.0003 -0.0002 0.0022 -0.2672 -0.2458 -0.4589 0.2838 -0.1453 -0.0333 -0.0231 39 N1 2py -0.0003 -0.0022 0.0030 -0.4824 -0.2024 -0.4427 0.4433 -0.1014 -0.0128 -0.0262 40 N1 2py 0.0008 -0.0008 0.0030 -0.4651 -0.1617 -0.4191 0.4784 -0.1308 -0.0337 -0.0456 41 N1 2pz -0.0003 -0.0016 0.0023 -0.3923 -0.1651 -0.3644 0.3451 -0.0823 -0.0234 -0.0370 42 N1 2pz 0.0015 -0.0040 0.0037 -0.4234 -0.1842 -0.4452 0.4355 -0.1423 -0.0346 -0.0239 43 N2 1s -0.0011 0.0018 0.0009 0.0581 -0.0477 -0.1047 -0.0474 -0.0198 -0.0046 0.0054 44 N2 2px 0.0000 0.0025 0.0013 0.2831 -0.2402 -0.5174 -0.2352 -0.1149 -0.0242 0.0235 45 N2 2px -0.0007 0.0023 0.0026 0.2727 -0.2791 -0.6004 -0.2540 -0.1817 -0.0461 0.0380 46 N2 2pz 0.0000 -0.0017 -0.0010 -0.1992 0.1755 0.3692 0.1576 0.0796 0.0239 -0.0243 47 N2 2pz 0.0010 -0.0033 -0.0009 -0.2152 0.1963 0.4513 0.1995 0.1404 0.0352 -0.0216 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1791 -0.1373 -0.1042 -0.0336 -0.0261 -0.0009 -0.0006 0.0703 0.0840 0.1357 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0147 -0.0001 -0.0097 -0.0003 -0.0053 0.0291 0.0105 0.1692 -0.0016 -0.0007 2 FE 1s -0.0296 -0.0001 -0.0170 -0.0004 0.0030 0.0648 0.0232 0.3240 -0.0031 -0.0012 3 FE 1s -0.0476 -0.0001 -0.0430 -0.0014 -0.0706 0.0770 0.0279 0.6339 -0.0064 -0.0035 4 FE 1s 0.4213 0.0008 0.5185 0.0040 0.9642 0.5982 0.2093 -4.5200 0.0432 0.0256 5 FE 1s -6.6674 -0.0230 -7.8232 0.1367 5.6495 -12.6130 -4.5468 1.1649 0.0618 0.2080 6 FE 1s 0.9268 0.0137 -8.2501 0.0548 3.2709 -4.2784 -1.5454 0.2751 0.0053 0.0210 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 0.0009 -0.0027 -0.0002 -0.0139 -0.0222 8 FE 2px 0.0001 -0.0184 0.0000 -0.0071 0.0000 0.0066 -0.0195 -0.0017 -0.1018 -0.1625 9 FE 2px 0.0000 -0.0128 -0.0001 -0.0322 0.0003 -0.0104 0.0281 -0.0011 -0.0974 -0.1006 10 FE 2px -0.0014 0.1940 0.0003 0.6251 -0.0059 0.2248 -0.6046 0.0307 2.3619 1.6595 11 FE 2px -0.0130 4.1482 0.0099 2.3546 -0.0174 0.6928 -1.9035 0.0020 0.8765 -2.5200 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0003 0.0097 0.0035 0.0122 -0.0001 0.0001 13 FE 2pz -0.0358 0.0000 -0.0222 -0.0004 -0.0019 0.0713 0.0255 0.0890 -0.0004 0.0007 14 FE 2pz 0.0225 0.0000 0.0172 0.0004 -0.0117 -0.0773 -0.0277 0.0338 0.0000 0.0012 15 FE 2pz -0.3316 -0.0020 -0.2434 -0.0070 0.0207 1.3337 0.4801 -1.4561 -0.0030 -0.0404 16 FE 2pz 3.2974 0.0090 5.1262 -0.0759 -3.0773 7.5361 2.7142 -0.4111 -0.0186 -0.0617 17 FE 3d0 -0.0378 0.0000 -0.0421 -0.0007 -0.0853 0.0667 0.0244 -0.0219 0.0004 0.0003 18 FE 3d0 0.0012 -0.0001 -0.0084 0.0000 -0.0469 -0.0130 -0.0044 -0.0258 0.0006 0.0004 19 FE 3d0 0.5554 0.0025 0.4717 0.0052 -0.4072 -2.1322 -0.7659 0.9390 -0.0050 0.0112 20 FE 3d1+ 0.0003 -0.0511 0.0000 0.0620 -0.0004 0.0019 -0.0050 -0.0020 -0.0074 -0.0828 21 FE 3d1+ -0.0003 -0.0037 -0.0002 0.0471 -0.0008 0.0010 0.0001 0.0042 -0.0012 0.0499 22 FE 3d1+ 0.0012 -0.6903 -0.0020 -0.5059 0.0061 -0.0731 0.2048 0.0024 0.0794 0.0807 23 FE 3d2+ 0.0002 0.0043 0.0003 0.0960 -0.0004 -0.0055 0.0163 -0.0010 -0.0031 0.0579 24 FE 3d2+ 0.0001 -0.0209 0.0000 0.0333 -0.0001 -0.0027 0.0084 0.0016 -0.0029 0.0074 25 FE 3d2+ -0.0018 0.4674 0.0016 0.2371 0.0013 0.1225 -0.3353 0.0057 0.3120 -1.0733 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0006 -0.0007 -0.0001 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0005 -0.0029 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0007 -0.0006 0.0020 -0.0003 0.0005 0.0019 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 0.0003 0.0017 0.0007 -0.0001 30 O1 2pz -0.0285 -0.0581 -0.0018 0.0451 0.0764 0.0864 -0.0648 0.0728 0.0526 -0.1197 31 O1 2pz -0.0429 -0.0726 -0.0085 0.0475 0.1236 0.1613 -0.0743 0.0669 0.1430 -0.2800 32 O1 2pz 0.4396 -0.5542 0.3785 -0.7438 -0.7781 -1.2594 0.6434 0.8679 -2.4725 1.0895 33 O23 2pz -0.0577 0.0579 -0.0032 -0.0456 0.1550 0.0813 0.1239 0.1454 -0.0555 0.1187 34 O23 2pz -0.0867 0.0724 -0.0165 -0.0488 0.2499 0.1968 0.2012 0.1330 -0.1463 0.2797 35 O23 2pz 0.8721 0.5593 0.7617 0.7381 -1.5712 -1.4601 -1.6101 1.8009 2.4377 -1.1378 36 N1 1s -0.0496 -0.0115 -0.0333 0.0049 0.0277 0.1091 0.0262 0.0984 -0.0213 -0.0935 37 N1 2px 0.0046 0.1098 0.0080 -0.3610 -0.0884 -0.1751 0.2520 -0.1376 0.3189 -0.0726 38 N1 2px -0.0003 0.0152 0.0043 -1.0696 -0.3199 -0.5473 0.7807 -0.6420 1.5306 -0.0237 39 N1 2py 0.0094 -0.0920 0.0141 0.2500 -0.1595 -0.1588 0.0502 -0.2419 -0.1038 0.0358 40 N1 2py 0.0018 -0.2794 0.0101 0.8131 -0.5707 -0.4788 0.0968 -1.1232 -0.1919 0.6064 41 N1 2pz 0.1200 -0.0138 0.1810 -0.1630 0.3156 -0.2290 -0.2889 -0.0772 -0.0753 0.0973 42 N1 2pz 0.0096 -0.0961 0.1686 -0.4353 0.9064 -0.5054 -0.8640 -0.5688 -0.1922 1.0809 43 N2 1s -0.0250 0.0116 -0.0167 -0.0059 0.0139 0.0487 0.0303 0.0499 0.0199 0.0926 44 N2 2px -0.0052 -0.0241 -0.0080 0.0348 0.0923 -0.0057 0.2471 0.1407 0.0661 -0.0067 45 N2 2px 0.0004 -0.2337 -0.0054 0.1697 0.3306 0.0058 0.7189 0.6611 0.5847 0.5140 46 N2 2pz 0.0605 0.0133 0.0913 0.1685 0.1584 -0.2113 0.1288 -0.0378 0.0762 -0.0976 47 N2 2pz 0.0059 0.0935 0.0869 0.4518 0.4567 -0.5738 0.4716 -0.2854 0.1968 -1.0928 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1696 0.2097 0.2658 0.3380 0.3420 0.7406 0.7871 0.9713 1.2049 1.2184 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0466 0.0468 -0.0004 0.1504 0.0192 -0.0001 0.0106 -0.0006 0.0150 0.1209 2 FE 1s -0.1070 0.0568 -0.0009 0.2941 0.0377 0.0007 -0.0772 0.0000 0.0411 0.3262 3 FE 1s -0.1028 0.3278 -0.0006 0.5950 0.0747 -0.0048 0.4897 -0.0051 0.0261 0.2206 4 FE 1s -0.5744 -3.9332 0.0019 -3.5840 -0.4497 0.0395 -3.6917 0.0232 -0.2677 -2.2196 5 FE 1s -27.1584 29.5561 -0.0952 -6.0681 -0.8734 -0.1095 9.9221 -0.0370 -0.6734 -4.9878 6 FE 1s -2.2193 1.3836 -0.0082 -1.0356 -0.1384 0.0022 -0.2643 0.0019 0.0366 0.3785 7 FE 2px -0.0001 0.0000 -0.0093 0.0042 -0.0331 -0.0261 -0.0002 0.0060 -0.0046 0.0005 8 FE 2px -0.0004 -0.0003 -0.0687 0.0313 -0.2443 -0.1969 -0.0019 0.0453 -0.0352 0.0038 9 FE 2px -0.0005 0.0002 -0.0827 0.0268 -0.2175 0.1114 -0.0001 -0.0075 0.0794 -0.0094 10 FE 2px 0.0013 0.0025 1.6421 -0.5705 4.4918 -0.8298 -0.0042 -0.4784 -0.4685 0.0534 11 FE 2px -0.0177 0.0049 0.8797 -0.2395 1.8225 1.2167 0.0154 0.0771 0.3787 -0.0461 12 FE 2pz -0.0112 0.0122 -0.0001 -0.0242 -0.0031 0.0005 -0.0400 0.0001 -0.0008 -0.0059 13 FE 2pz -0.0822 0.0896 -0.0007 -0.1784 -0.0225 0.0038 -0.3014 0.0010 -0.0059 -0.0450 14 FE 2pz -0.1574 0.0334 -0.0014 -0.2893 -0.0382 -0.0015 0.0879 -0.0001 -0.0217 -0.1692 15 FE 2pz 4.8051 0.7470 0.0302 6.8162 0.8780 -0.0214 1.9418 -0.0106 0.4697 3.7370 16 FE 2pz 7.3709 -6.6783 0.0246 2.0654 0.2881 0.0057 -0.5379 0.0030 0.0909 0.5475 17 FE 3d0 0.0226 0.1182 -0.0004 -0.2064 -0.0267 0.0002 -0.1445 0.0016 0.0888 0.6933 18 FE 3d0 -0.0154 0.1567 -0.0001 -0.0427 -0.0052 0.0003 0.2851 -0.0025 -0.2474 -1.9279 19 FE 3d0 -2.4923 -8.2311 -0.0079 -2.1028 -0.2600 0.0419 -3.9694 0.0151 0.0661 0.3537 20 FE 3d1+ 0.0002 -0.0004 -0.1299 -0.0028 0.0083 0.2372 0.0023 -0.3659 -0.7281 0.0890 21 FE 3d1+ -0.0005 0.0017 -0.0785 -0.0076 0.0951 -0.8044 -0.0088 0.7712 1.6748 -0.2032 22 FE 3d1+ 0.0016 -0.0073 3.0821 0.5793 -4.6389 1.6161 0.0146 -1.3008 -0.5717 0.0724 23 FE 3d2+ 0.0010 -0.0004 -0.1504 -0.0031 0.0181 -0.1371 -0.0034 -0.7579 0.3068 -0.0367 24 FE 3d2+ -0.0003 0.0001 -0.1790 0.0033 0.0010 0.4863 0.0095 1.6337 -0.7127 0.0840 25 FE 3d2+ -0.0174 0.0017 5.0018 -0.0614 0.3255 0.0600 -0.0006 -2.0120 -0.0837 0.0096 26 FE 4f0 -0.0036 -0.0041 0.0000 -0.0033 -0.0012 0.0004 -0.0037 0.0000 -0.0016 -0.0179 27 FE 4f1+ 0.0008 -0.0003 0.0015 0.0010 -0.0063 0.0012 -0.0002 0.0019 0.0095 -0.0010 28 FE 4f2+ -0.0003 0.0002 0.0023 -0.0004 0.0065 -0.0019 0.0003 -0.0005 -0.0048 0.0006 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 0.0011 -0.0003 0.0003 0.0004 0.0013 0.0099 30 O1 2pz -0.0836 -0.0025 -0.0815 0.1665 -0.1399 -0.0625 0.0087 -0.0854 0.1863 -0.1527 31 O1 2pz -0.2005 -0.0302 -0.2160 0.4120 -0.4646 -0.0530 0.1849 0.0348 0.2676 0.2891 32 O1 2pz 1.9495 -4.2241 -2.1865 -0.2349 -0.3357 -0.5180 -2.2441 0.7569 0.0928 0.4762 33 O23 2pz -0.1671 -0.0047 0.0815 0.2722 0.1951 0.0626 0.0208 0.0825 -0.2350 -0.2269 34 O23 2pz -0.4019 -0.0595 0.2164 0.6282 0.5969 0.0466 0.3736 -0.0354 -0.1466 0.6502 35 O23 2pz 3.8749 -8.4485 2.2026 -0.6105 0.2576 0.5930 -4.4683 -0.7366 0.0986 0.9730 36 N1 1s 0.0372 -0.0386 0.0048 -0.0417 0.0744 -0.1244 -0.1565 0.0012 -0.0276 -0.0121 37 N1 2px -0.0149 -0.1319 -0.1293 -0.1464 0.0906 0.0284 0.5697 0.1643 0.2222 0.2419 38 N1 2px 0.0200 -1.3106 -2.2676 0.4958 0.4619 -1.0861 -1.0929 0.4300 0.1518 0.1514 39 N1 2py -0.0266 -0.2287 0.1389 -0.2328 -0.0199 0.7011 0.9931 -0.2775 0.3449 0.4374 40 N1 2py 0.0214 -2.2713 2.3967 0.9744 -0.2791 -0.7138 -1.8800 -0.5793 -0.1219 0.2968 41 N1 2pz 0.2399 0.0112 -0.0929 -0.1755 0.0816 0.4923 0.5662 0.1336 0.2476 -0.7234 42 N1 2pz 2.3513 1.9876 -0.9630 0.3792 0.9045 -1.0159 -0.9205 0.1484 -0.0533 0.5106 43 N2 1s 0.0196 -0.0196 -0.0050 -0.0057 -0.0800 0.1272 -0.0761 -0.0008 0.0242 -0.0105 44 N2 2px 0.0147 0.1324 0.0568 0.1243 0.0798 0.6422 -0.5620 -0.1566 0.3187 -0.3132 45 N2 2px -0.0120 1.3092 0.9302 -0.5169 -0.2241 -1.1980 1.0667 -0.2957 -0.1049 -0.1514 46 N2 2pz 0.1195 0.0052 0.0928 -0.0681 -0.1128 -0.5022 0.2739 -0.1354 -0.3522 -0.3061 47 N2 2pz 1.1652 0.9930 0.9747 0.3414 -0.8099 1.0335 -0.4434 -0.1454 0.1151 0.2412 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 1.2815 1.2937 1.2985 1.4509 1.4834 2.3123 2.3617 3.1353 5.0836 5.0950 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0021 -0.0710 0.0022 -0.0153 -0.0003 0.1207 0.0100 1.0193 0.0011 0.0415 2 FE 1s 0.0052 -0.1638 0.0049 0.0171 -0.0005 0.4705 0.0393 4.5241 0.0055 0.2047 3 FE 1s 0.0077 -0.2659 0.0091 -0.3343 -0.0028 -0.3399 -0.0294 -5.0589 -0.0074 -0.2771 4 FE 1s -0.0336 1.2002 -0.0373 1.8046 0.0161 -0.6897 -0.0497 6.4422 0.0162 0.5208 5 FE 1s -0.1099 3.3095 -0.1012 -8.0949 -0.0398 -10.1578 -0.7869 -3.7759 0.0515 0.5231 6 FE 1s -0.0297 0.8341 -0.0312 -0.2811 -0.0012 -0.9532 -0.0735 0.2509 0.0046 0.0753 7 FE 2px -0.0025 -0.0003 -0.0042 0.0002 -0.0060 -0.0182 0.2329 -0.0001 0.0021 0.0006 8 FE 2px -0.0195 -0.0021 -0.0323 0.0016 -0.0473 -0.1465 1.8761 -0.0010 0.0199 0.0063 9 FE 2px 0.0282 0.0038 0.0602 -0.0033 0.1884 0.1832 -2.3409 0.0013 -0.0331 -0.0135 10 FE 2px -0.0325 -0.0101 -0.2193 0.0226 -2.7832 -0.2226 2.8255 -0.0016 0.0928 0.0864 11 FE 2px -0.5513 -0.0333 -0.4630 -0.0009 0.2145 -0.0656 0.8298 -0.0006 0.0094 -0.0023 12 FE 2pz 0.0001 -0.0010 0.0001 -0.0384 -0.0002 0.2269 0.0178 -0.0331 -0.0002 -0.0029 13 FE 2pz 0.0006 -0.0081 0.0006 -0.2982 -0.0018 1.8237 0.1430 -0.2752 -0.0020 -0.0264 14 FE 2pz -0.0051 0.1503 -0.0051 0.2510 0.0020 -2.2758 -0.1777 0.5342 0.0058 0.0608 15 FE 2pz 0.0609 -1.9961 0.0611 -1.0451 -0.0145 3.7744 0.2899 -4.2352 -0.0293 -0.5531 16 FE 2pz 0.0591 -1.7058 0.0593 1.5201 0.0066 3.0613 0.2366 0.2250 -0.0145 -0.2024 17 FE 3d0 0.0129 -0.4057 0.0123 0.3342 0.0007 0.0341 0.0023 -0.1433 -0.0016 -0.0281 18 FE 3d0 -0.0357 1.1295 -0.0343 -0.8958 -0.0017 -0.2890 -0.0213 0.6954 0.0063 0.1114 19 FE 3d0 0.0560 -1.5803 0.0554 1.4656 0.0073 -0.7985 -0.0610 1.9703 0.0081 0.1621 20 FE 3d1+ -0.1527 -0.0138 -0.0165 0.0019 -0.0723 -0.0017 0.0242 0.0004 0.0091 0.0024 21 FE 3d1+ 0.4452 0.0383 0.1516 -0.0068 0.5746 0.0080 -0.1073 -0.0006 -0.0199 -0.0139 22 FE 3d1+ -1.7106 -0.0584 0.2839 -0.0110 1.4636 0.0881 -1.1106 0.0015 -0.0595 -0.0387 23 FE 3d2+ -0.1443 0.0001 0.0589 -0.0021 0.1274 -0.0007 0.0096 0.0002 0.0004 -0.0017 24 FE 3d2+ 0.3112 -0.0043 -0.2461 0.0067 -0.6016 0.0020 -0.0253 -0.0003 -0.0004 0.0088 25 FE 3d2+ -1.9707 -0.0649 0.1295 0.0027 -0.5556 -0.0512 0.6529 0.0005 0.0032 0.0247 26 FE 4f0 -0.0008 0.0089 -0.0008 -0.0297 0.0002 -0.0247 -0.0018 0.0480 -0.0464 -0.7999 27 FE 4f1+ 0.0022 0.0005 -0.0028 0.0004 0.0029 0.0019 -0.0129 0.0006 1.3712 0.0560 28 FE 4f2+ 0.0009 -0.0006 -0.0009 0.0004 -0.0296 0.0002 0.0092 0.0003 0.3423 -0.3867 29 FE 4f3+ 0.0011 -0.0063 0.0007 -0.0231 0.0000 -0.0039 -0.0001 -0.0313 0.0169 1.0958 30 O1 2pz -0.0786 0.1766 -0.1476 0.5515 -0.8093 0.1094 -0.0233 0.0263 -0.0064 0.0161 31 O1 2pz 0.1804 -0.4345 0.3497 -0.9716 1.6980 -0.1162 -0.2026 -0.3966 -0.0033 -0.0777 32 O1 2pz 0.6824 -0.0567 -0.5261 1.4159 -0.4402 0.5066 -0.7250 0.7901 -0.0078 0.0158 33 O23 2pz 0.0598 0.3668 0.1285 1.0892 0.8214 0.2114 0.0472 0.0526 0.0045 0.0034 34 O23 2pz -0.1348 -0.9227 -0.3024 -1.9081 -1.7196 -0.2778 0.1728 -0.7934 0.0049 -0.0535 35 O23 2pz -0.6773 -0.1322 0.5269 2.8250 0.4650 0.8338 0.8293 1.5799 0.0008 0.0242 36 N1 1s 0.0111 0.0325 0.0150 0.0015 -0.0102 0.0112 0.0009 -0.0106 -0.0142 -0.0896 37 N1 2px -1.0427 0.2162 -1.4081 -0.0267 0.3514 0.1221 0.0057 -0.0084 -0.0023 -0.0118 38 N1 2px 1.6271 -0.3370 1.4205 0.1561 0.1167 0.1414 -0.1222 0.2530 0.0063 -0.0017 39 N1 2py 1.0171 0.5653 0.1226 -0.0400 -0.0684 0.2014 0.1336 -0.0145 -0.0067 -0.0162 40 N1 2py -1.3308 -0.8214 0.0110 0.2722 -0.3031 0.2223 0.0840 0.4386 0.0086 0.0205 41 N1 2pz -0.6049 -1.1992 0.6633 0.2432 -0.0213 0.1458 0.0865 0.0093 -0.0007 -0.0085 42 N1 2pz 0.8441 1.9063 -0.5651 0.2108 -0.3729 0.1017 0.1787 0.3298 0.0077 0.0135 43 N2 1s -0.0127 0.0150 -0.0166 0.0006 0.0103 0.0055 0.0007 -0.0052 0.0167 -0.0383 44 N2 2px 0.3918 -0.3057 -0.5624 0.0220 0.1168 -0.1297 0.0906 0.0083 -0.0056 0.0067 45 N2 2px -0.3854 0.4583 0.6729 -0.1553 -0.2049 -0.1304 -0.0195 -0.2529 0.0132 0.0054 46 N2 2pz 0.6696 -0.6038 -0.5948 0.1216 0.0227 0.0819 -0.0692 0.0047 0.0001 -0.0026 47 N2 2pz -0.9446 0.9323 0.4603 0.1012 0.3770 0.0710 -0.1647 0.1653 -0.0121 -0.0119 Orbital 41 42 43 44 45 46 47 Energy 5.0997 5.1062 5.5244 5.6051 40.2831 40.3011 56.3832 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0114 -0.0133 0.0285 -0.0003 0.0030 0.0007 2.4046 2 FE 1s -0.0562 -0.0620 0.1574 -0.0013 -0.0377 -0.0091 2.3552 3 FE 1s 0.0763 0.0687 -0.2707 0.0016 0.0821 0.0198 -1.4121 4 FE 1s -0.1425 -0.1088 0.9807 -0.0027 -0.2989 -0.0722 1.2405 5 FE 1s -0.1695 -0.7415 -2.7668 -0.0090 -1.5577 -0.3764 -1.0806 6 FE 1s -0.0236 -0.0783 -0.0973 -0.0010 -0.1679 -0.0406 0.0269 7 FE 2px 0.0029 0.0000 -0.0001 -0.0014 -0.4134 1.7101 0.0000 8 FE 2px 0.0257 0.0001 -0.0004 -0.0144 -0.2652 1.0973 0.0000 9 FE 2px -0.0515 -0.0007 0.0008 0.0065 0.1422 -0.5884 0.0000 10 FE 2px 0.3092 0.0005 -0.0042 0.4777 -0.1219 0.5044 0.0000 11 FE 2px -0.0226 -0.0026 -0.0002 0.4400 -0.0331 0.1370 0.0000 12 FE 2pz 0.0008 0.0029 -0.0159 0.0000 1.7093 0.4132 -0.0145 13 FE 2pz 0.0073 0.0271 -0.1526 0.0002 1.0943 0.2646 -0.0262 14 FE 2pz -0.0157 -0.0516 0.2836 -0.0003 -0.5879 -0.1421 0.0606 15 FE 2pz 0.1484 0.1792 -1.4769 0.0027 0.7844 0.1896 -0.6983 16 FE 2pz 0.0648 0.2272 0.6328 0.0030 0.4963 0.1199 0.1352 17 FE 3d0 0.0078 0.0305 -0.0387 0.0003 0.0059 0.0014 -0.0175 18 FE 3d0 -0.0306 -0.1014 0.1823 -0.0011 -0.0533 -0.0129 0.1008 19 FE 3d0 -0.0411 -0.0760 0.8281 -0.0008 -0.1992 -0.0481 0.4026 20 FE 3d1+ 0.0098 0.0006 -0.0001 -0.0029 -0.0008 0.0032 0.0000 21 FE 3d1+ -0.0506 -0.0018 0.0005 0.0571 0.0041 -0.0170 0.0000 22 FE 3d1+ -0.1464 0.0058 0.0029 -0.9860 0.0487 -0.2015 0.0000 23 FE 3d2+ -0.0067 -0.0001 0.0001 -0.0019 -0.0001 0.0002 0.0000 24 FE 3d2+ 0.0339 0.0003 -0.0003 -0.0192 0.0002 -0.0010 0.0000 25 FE 3d2+ 0.0633 0.0023 -0.0008 0.2126 -0.0277 0.1145 0.0000 26 FE 4f0 0.2271 1.1382 -0.1049 0.0122 0.0036 0.0008 -0.0038 27 FE 4f1+ 0.3396 0.0264 -0.0078 0.0348 -0.0004 0.0020 0.0000 28 FE 4f2+ -1.3166 0.0064 0.0114 -0.0473 0.0004 -0.0015 0.0000 29 FE 4f3+ -0.3131 0.8374 0.0265 -0.0008 -0.0006 -0.0001 0.0028 30 O1 2pz 0.0304 0.0295 -0.0019 0.0129 0.0058 0.0003 0.0049 31 O1 2pz -0.1054 -0.0647 -0.0626 -0.0719 0.0162 -0.0367 -0.0710 32 O1 2pz 0.0135 0.0587 0.4666 -0.0687 0.0712 -0.1183 0.1757 33 O23 2pz -0.0360 0.0591 -0.0028 -0.0124 0.0107 0.0037 0.0098 34 O23 2pz 0.1417 -0.1283 -0.1289 0.0713 0.0046 0.0417 -0.1419 35 O23 2pz -0.0178 0.1188 0.9331 0.0703 0.0495 0.1475 0.3515 36 N1 1s -0.0012 0.0695 1.6941 1.2251 -0.0257 -0.0077 0.0080 37 N1 2px -0.0103 0.0092 0.0821 0.0337 0.0082 0.0032 0.0000 38 N1 2px -0.0003 -0.0150 -0.0241 0.1850 0.0290 -0.0156 0.0615 39 N1 2py 0.0011 0.0155 0.1419 0.1137 0.0126 0.0125 -0.0001 40 N1 2py 0.0362 -0.0206 -0.0411 -0.1012 0.0364 0.0303 0.1065 41 N1 2pz -0.0026 0.0180 0.1129 0.0854 0.0086 0.0080 0.0020 42 N1 2pz 0.0471 0.0213 -0.0508 0.0814 0.0094 0.0414 0.0575 43 N2 1s 0.0618 0.0474 0.8481 -1.2212 -0.0134 -0.0017 0.0040 44 N2 2px -0.0134 -0.0101 -0.0820 0.1148 -0.0105 0.0062 0.0000 45 N2 2px 0.0356 0.0144 0.0232 0.0053 -0.0255 0.0012 -0.0615 46 N2 2pz 0.0074 0.0096 0.0565 -0.0850 0.0064 -0.0044 0.0010 47 N2 2pz -0.0518 0.0115 -0.0244 -0.0814 0.0181 -0.0348 0.0288 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1142 -0.7850 -0.7724 0.0000 0.0000 -0.1375 -0.0343 -0.0005 0.0113 0.0838 Occ. No. 2.0000 2.0000 2.0000 1.0441 0.9805 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.1581 0.0197 -0.0024 -0.0010 -0.0022 -0.0025 -0.0010 -0.0029 -0.0001 0.0141 2 FE 2py 1.0488 0.1409 -0.0170 -0.0076 -0.0160 -0.0184 -0.0072 -0.0209 -0.0004 0.1030 3 FE 2py 0.5510 0.0644 -0.0408 0.0083 0.0060 -0.0127 -0.0322 0.0296 0.0005 0.0981 4 FE 2py 0.0008 -0.1780 -0.1203 0.0466 0.0755 0.1938 0.6228 -0.6374 -0.0109 -2.3784 5 FE 2py -0.0015 -0.2146 0.3824 -0.0618 -0.0791 4.1399 2.3762 -2.0248 -0.0378 -0.8685 6 FE 3d2- 0.0007 0.0636 0.1054 -0.3815 1.2126 -0.0077 -0.0847 -0.0167 0.0002 -0.0025 7 FE 3d2- 0.0002 0.0198 0.1007 -0.1156 0.3065 0.0192 -0.0287 -0.0089 0.0001 -0.0027 8 FE 3d2- 0.0023 0.0678 -0.0062 0.0024 -0.0315 -0.4691 -0.2298 0.3613 0.0055 0.3082 9 FE 3d1- 0.0014 0.0404 0.1236 1.2112 0.3983 -0.0478 0.0510 -0.0062 -0.0005 0.0076 10 FE 3d1- 0.0016 -0.0020 0.1297 0.3262 0.0891 -0.0026 0.0422 -0.0005 -0.0003 0.0008 11 FE 3d1- 0.0026 -0.1348 0.4161 -0.1310 -0.1467 -0.6872 -0.5184 0.2131 0.0062 -0.0738 12 FE 4f3- -0.0014 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- -0.0012 -0.0029 -0.0006 0.0001 0.0010 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0012 0.0007 0.0006 0.0000 -0.0002 -0.0001 -0.0010 -0.0018 0.0000 -0.0002 15 O23 2pz -0.0067 0.7001 0.4002 -0.0637 -0.1656 0.1014 -0.0790 0.1558 0.0026 0.0918 16 O23 2pz -0.0062 0.6046 0.2723 -0.0620 -0.1621 0.1267 -0.0836 0.2158 0.0040 0.2460 17 O23 2pz -0.0017 -0.0763 0.3595 -0.0837 -0.0936 0.9620 1.2800 -1.7805 -0.0345 -4.2565 18 N1 1s 0.0026 -0.0892 0.1766 -0.0214 -0.0279 -0.0202 0.0102 -0.0214 -0.0006 0.0360 19 N1 2px -0.0019 0.2319 -0.4376 0.0556 0.0837 -0.0920 0.2453 0.1056 -0.4463 0.1056 20 N1 2px -0.0027 0.1905 -0.4168 0.0792 0.1050 -0.2800 0.7965 0.2679 -1.4971 0.1979 21 N1 2py -0.0032 0.3828 -0.7547 0.1076 0.1397 0.0053 -0.0752 0.4093 0.2621 -0.1962 22 N1 2py -0.0049 0.4910 -0.9296 0.1821 0.2373 -0.3043 -0.1373 1.2014 0.8758 -1.2995 23 N1 2pz -0.0027 0.3271 -0.6226 0.0924 0.1100 -0.0223 -0.2877 -0.3348 -0.0006 0.1303 24 N1 2pz -0.0036 0.3678 -0.7634 0.1558 0.1969 -0.1626 -0.7659 -1.1046 -0.0023 0.3273 25 N2 2py 0.0001 -0.0092 0.0013 0.0057 -0.0026 0.0826 -0.2547 0.1206 -0.2559 -0.1882 26 N2 2py -0.0003 0.0811 -0.1046 0.0226 0.0278 0.0912 -0.7731 0.3930 -0.8590 -0.8160 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.1357 0.2645 0.3410 0.7410 0.9687 1.2067 1.2528 1.2812 1.2987 1.4839 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0222 0.0093 0.0333 -0.0262 -0.0058 -0.0047 -0.0001 -0.0026 0.0041 0.0060 2 FE 2py 0.1631 0.0681 0.2460 -0.1970 -0.0443 -0.0359 -0.0004 -0.0203 0.0316 0.0474 3 FE 2py 0.1009 0.0820 0.2179 0.1122 0.0061 0.0800 0.0007 0.0294 -0.0593 -0.1882 4 FE 2py -1.6696 -1.6360 -4.5188 -0.8328 0.4864 -0.4610 -0.0007 -0.0324 0.2169 2.7811 5 FE 2py 2.5094 -0.8845 -1.8463 1.2149 -0.0857 0.3753 -0.0101 -0.5697 0.4459 -0.2148 6 FE 3d2- 0.0579 -0.1369 0.0161 0.1366 -0.7310 -0.3241 0.0011 0.1381 0.0626 0.1270 7 FE 3d2- 0.0082 -0.1717 -0.0008 -0.4788 1.6351 0.7319 -0.0017 -0.3068 -0.2559 -0.6026 8 FE 3d2- -1.0642 4.9989 0.3398 -0.0679 -2.0269 0.0789 0.0231 1.9625 0.1903 -0.5562 9 FE 3d1- 0.0827 0.1169 -0.0073 0.2363 0.3511 -0.7247 -0.0026 -0.1425 0.0138 0.0741 10 FE 3d1- -0.0492 0.0714 -0.0924 -0.8072 -0.7960 1.6827 0.0079 0.4371 -0.1401 -0.5768 11 FE 3d1- -0.0665 -3.0795 4.6705 1.6243 1.3165 -0.5810 -0.0204 -1.6976 -0.3341 -1.4609 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0013 -0.0008 -0.0009 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0003 0.0049 -0.0003 -0.0011 -0.0016 -0.0297 14 FE 4f1- 0.0017 -0.0006 0.0062 0.0010 -0.0024 0.0090 0.0000 0.0021 0.0020 -0.0029 15 O23 2pz -0.2087 -0.1406 -0.2757 0.1069 -0.1429 -0.3561 0.0024 0.1343 -0.2395 -1.4089 16 O23 2pz -0.4915 -0.3737 -0.8885 0.0873 0.0650 -0.3925 -0.0067 -0.2992 0.5682 2.9538 17 O23 2pz 1.9245 -3.7964 -0.5477 0.9451 1.3060 -0.0503 -0.0080 -1.1478 -0.9470 -0.7771 18 N1 1s 0.1602 -0.0086 -0.1369 -0.2188 -0.0001 -0.0438 0.0005 0.0224 -0.0272 0.0177 19 N1 2px -0.0369 -0.1407 -0.0108 0.7147 0.2673 0.3061 -1.3882 1.0561 -0.1205 0.0674 20 N1 2px -0.6126 -2.3912 0.4060 -0.7328 0.5961 -0.1710 0.9822 -1.3679 -0.0191 0.3041 21 N1 2py 0.0346 -0.0331 -0.1212 0.8592 0.1427 0.5357 0.8024 0.1103 1.2423 -0.2734 22 N1 2py -0.6654 -0.4881 0.0795 -1.9459 0.2562 -0.0606 -0.5653 0.0980 -1.3899 0.2338 23 N1 2pz -0.1708 0.1607 -0.1792 0.8640 -0.2416 0.5408 -0.0047 -1.0921 -1.1055 0.0380 24 N1 2pz -1.8924 1.6862 -1.4594 -1.7827 -0.2537 -0.1506 0.0130 1.5521 0.9060 0.6497 25 N2 2py 0.0477 0.1052 -0.0513 -0.1893 -0.1605 0.0052 -0.8248 -0.8297 0.7080 -0.1939 26 N2 2py 0.1929 1.8257 -0.3115 -0.3380 -0.3877 0.1161 0.5968 1.2126 -0.6660 -0.1473 Orbital 21 22 23 24 25 26 Energy 2.3578 5.0821 5.0868 5.1045 5.6058 40.2962 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.2336 0.0016 -0.0012 0.0031 -0.0014 1.7593 2 FE 2py -1.8815 0.0143 -0.0111 0.0286 -0.0144 1.1288 3 FE 2py 2.3483 -0.0206 0.0191 -0.0548 0.0065 -0.6053 4 FE 2py -2.8363 0.0408 -0.0449 0.3277 0.4773 0.5189 5 FE 2py -0.8330 0.0033 -0.0166 -0.0215 0.4400 0.1409 6 FE 3d2- 0.0098 -0.0007 0.0008 0.0068 0.0019 -0.0002 7 FE 3d2- -0.0253 0.0036 -0.0037 -0.0352 0.0192 0.0010 8 FE 3d2- 0.6555 0.0096 0.0125 -0.0651 -0.2126 -0.1178 9 FE 3d1- -0.0244 0.0057 -0.0049 0.0111 -0.0029 0.0033 10 FE 3d1- 0.1078 -0.0097 0.0102 -0.0542 0.0571 -0.0175 11 FE 3d1- 1.1152 -0.0339 0.0208 -0.1594 -0.9857 -0.2074 12 FE 4f3- -0.0008 0.8372 1.1393 0.0334 0.0047 0.0000 13 FE 4f2- 0.0083 -0.4156 0.2663 1.3255 0.0455 0.0017 14 FE 4f1- 0.0134 1.0613 -0.7945 0.4919 0.0339 0.0020 15 O23 2pz -0.0542 0.0135 -0.0090 -0.0571 -0.0220 0.0019 16 O23 2pz -0.3355 -0.0151 0.0072 0.2120 0.1240 0.0683 17 O23 2pz -1.3208 0.0004 -0.0254 -0.0299 0.1199 0.2282 18 N1 1s 0.0003 -0.0192 0.0073 -0.0712 2.1176 -0.0025 19 N1 2px -0.1181 0.0004 0.0093 -0.0048 0.1134 0.0091 20 N1 2px -0.0662 -0.0110 -0.0269 0.0407 -0.1011 0.0209 21 N1 2py -0.1325 -0.0073 0.0003 -0.0190 0.1644 0.0117 22 N1 2py 0.0565 0.0175 0.0021 0.0464 0.0685 0.0022 23 N1 2pz -0.1304 -0.0001 -0.0014 -0.0106 0.1476 0.0100 24 N1 2pz -0.2945 0.0116 0.0008 0.0940 0.1410 0.0659 25 N2 2py 0.0359 0.0039 0.0026 -0.0052 -0.0160 -0.0021 26 N2 2py 0.0857 -0.0060 -0.0081 -0.0122 0.1216 -0.0170 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4865 0.4782 0.9599 1.8279 3.6565 0.1254 0.0627 2px 4.2697 0.0000 0.0000 1.5309 3.6400 1.1580 2.4105 2pz 4.7653 0.0000 0.0000 1.6646 3.3281 2.4587 1.2269 3d0 2.9665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2768 0.0000 0.0000 1.9191 3.2514 3.5972 -0.0344 3d2- 2.1345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7385 0.4782 0.9599 6.9426 13.8759 7.3393 3.6657 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic -0.01441515 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total -0.01554898 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.25941474 0.00000000 0.00000000 -214.36172420 0.00000000 -453.01576245 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.21328574 0.00000000 0.00000000 -30.32395262 0.00000000 3.78203592 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.42932859 0.00000000 0.00000000 119.27586439 0.00000000 -238.70519298 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.94232739 0.00000000 0.00000000 -17.10832771 0.00000000 34.05065510 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.40853863 -0.00248775 0.10447913 0.00023036 -0.01743842 0.10364729 symmetry species 2 0.08698833 0.00477497 0.11684376 symmetry species 3 0.09867540 0.00084691 0.08693080 -0.01402101 0.00147598 -0.19496354 symmetry species 4 0.09284824 0.00461301 0.09601196 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 0.0001 0.0011 0.0020 0.0008 0.0015 0.0001 0.0001 2px 0.0001 0.0000 0.0000 0.0015 0.0027 0.0013 0.0026 2pz 0.0014 0.0000 0.0000 0.0007 0.0021 0.0017 0.0010 3d0 0.2133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.1946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.1842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0001 0.0000 0.0000 0.0011 0.0027 0.0036 0.0001 3d2- 0.1757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.2041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 0.9734 0.0011 0.0020 0.0041 0.0089 0.0067 0.0037 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4871 0.4781 0.9593 1.8279 3.6564 0.1254 0.0627 2px 4.2696 0.0000 0.0000 1.5309 3.6461 1.1592 2.4109 2pz 4.7694 0.0000 0.0000 1.6615 3.3215 2.4585 1.2274 3d0 1.9781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2768 0.0000 0.0000 1.9191 3.2548 3.5970 -0.0344 3d2- 2.1344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7376 0.4781 0.9593 6.9395 13.8788 7.3401 3.6666 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00282312 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00168929 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.49933161 0.00000000 0.00000000 -214.46244143 0.00000000 -452.63667436 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.45320261 0.00000000 0.00000000 -30.42466985 0.00000000 4.16112400 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.05022629 0.00000000 0.00000000 119.10556155 0.00000000 -238.15578784 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.32142969 0.00000000 0.00000000 -17.27863055 0.00000000 34.60006023 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 -0.00093036 -0.00270975 0.08606574 -0.00147496 -0.11440956 0.60061203 symmetry species 2 0.05749776 -0.00045341 0.07364506 symmetry species 3 0.06193574 0.01916137 -0.10873411 0.00379901 -0.00172415 0.10846473 symmetry species 4 0.05374941 -0.00083243 0.06769400 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0001 0.0012 0.0011 0.0008 0.0009 0.0001 0.0001 2px -0.0001 0.0000 0.0000 0.0015 0.0096 0.0017 0.0022 2pz -0.0007 0.0000 0.0000 0.0018 0.0035 0.0019 0.0015 3d0 0.1063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.3715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.2413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0001 0.0000 0.0000 0.0007 0.0071 0.0016 0.0000 3d2- 0.1230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.1214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 0.9627 0.0012 0.0011 0.0048 0.0211 0.0053 0.0038 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.49 0.00 - Input processing : 0.13 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.35 0.00 2) Wave function optimization : 10467.09 0.99 - transformation section : 4359.59 0.41 . AO=>MO integral transformation : 1227.17 0.12 . Fock-matrix generation : 1003.95 0.10 - CI optimization : 5939.63 0.56 . construct Hdiag : 3.23 0.00 . construct Hsel : 172.77 0.02 . Davidson diagonalization : 5595.77 0.53 .. sigma vector generation : 4100.86 0.39 .. HCSCE : 7.80 0.00 .. page_in/page_out : 901.78 0.09 . density matrix generation : 164.51 0.02 - orbital optimization : 167.64 0.02 3) Output section : 83.15 0.01 - Create/update the file RELAX : 78.37 0.01 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 4.77 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 10550.73 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 180.57 60.00 10834.22 63.00 11375.93 15 JOBIPH 681.45 276.00 13995.30 902.00 18938.96 20 JOBOLD 78.29 27.00 78.23 0.00 0.00 27 TEMP02 1260.49 3444.00 37103.72 291.00 3135.07 32 RELAX 132.09 1.00 0.43 21.00 138.59 33 COMFILE 2842.51 14.00 2836.73 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 71191.0018224656.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 75017.0018289595.53 1277.00 33588.55 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Tue Feb 4 13:46:25 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/12+/molcas/12+.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBIPH /work1/yannick/Fer/C2V/12+/molcas/12+.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/12+/molcas/12+.JobMix Existing link JOBOLD 12+.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/12+/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/12+/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/12+/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/12+/molcas/purge.tmp009 Existing link ONEINT /work1/yannick/Fer/C2V/12+/molcas/12+.OneInt Existing link ORDINT /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt Existing link ORDINT1 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt1 Existing link ORDINT2 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt2 Existing link ORDINT3 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt3 Existing link ORDINT4 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt4 Existing link ORDINT5 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt5 Existing link ORDINT6 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt6 Existing link ORDINT7 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt7 Existing link ORDINT8 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt8 Existing link ORDINT9 /work1/yannick/Fer/C2V/12+/molcas/12+.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/12+/molcas/12+.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing file returncode --- Start Module: caspt2 at Tue Feb 4 13:46:26 CET 2003 Input File: yannick.temp_interpret.23984 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 13:46:26 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Tue Feb 4 12:02:47 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 6940 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 475000 Total, for PRPCTL : 1301179 ---------------------------------------------------------------------------- ---- Available workspace now: 33502081 Approximate needs (provisional guess only): Needed for POLY3: 1517180 MKRHS: 452850 SIGMA: 799688 PRPCTL: 1301179 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6831 -3.1176 -3.1148 -1.5527 -1.5347 -0.9688 -0.9078 -0.8235 -0.7964 -0.7491 1 FE 1s 0.6131 -0.0008 0.0000 -0.0394 -0.0016 -0.0814 0.0007 -0.0532 -0.0004 0.0001 2 FE 1s 1.0874 -0.0020 -0.0001 -0.0821 -0.0034 -0.1753 0.0016 -0.0962 -0.0007 0.0003 3 FE 1s 0.7208 0.0005 0.0003 -0.0660 -0.0027 -0.1420 0.0015 -0.1652 -0.0013 0.0003 4 FE 1s 0.0239 0.0030 0.0008 0.1722 0.0066 0.2418 -0.0019 0.0382 -0.0024 -0.0002 5 FE 1s -0.0081 -0.0023 -0.0007 -0.0136 -0.0004 -0.0567 0.0002 0.0257 0.0019 0.0000 6 FE 1s 0.0007 -0.0002 0.0000 -0.0040 -0.0002 0.0120 -0.0001 0.0471 0.0003 0.0001 7 FE 2px 0.0000 -0.0162 0.1571 0.0004 -0.0090 0.0001 0.0130 0.0002 -0.0113 0.0049 8 FE 2px -0.0002 -0.1075 1.0425 0.0026 -0.0632 0.0006 0.0928 0.0011 -0.0811 0.0353 9 FE 2px -0.0001 -0.0569 0.5475 0.0009 -0.0194 0.0004 0.0316 0.0005 -0.0640 0.0511 10 FE 2px -0.0001 -0.0012 0.0053 -0.0018 0.0466 0.0000 -0.0737 -0.0019 0.1058 -0.0641 11 FE 2px 0.0000 0.0000 0.0002 0.0003 -0.0027 0.0000 -0.0060 -0.0020 0.2170 -0.2187 12 FE 2pz 0.0000 -0.1564 -0.0163 0.0099 0.0004 0.0152 -0.0001 -0.0168 -0.0001 0.0000 13 FE 2pz -0.0002 -1.0371 -0.1077 0.0692 0.0029 0.1082 -0.0009 -0.1202 -0.0007 0.0001 14 FE 2pz 0.0008 -0.5505 -0.0567 0.0273 0.0011 0.0306 0.0000 -0.1048 -0.0006 0.0004 15 FE 2pz -0.0011 -0.0062 -0.0001 -0.0643 -0.0026 -0.0413 0.0004 0.2920 0.0009 -0.0006 16 FE 2pz 0.0010 0.0026 0.0003 0.0105 0.0004 0.0436 -0.0006 0.1807 0.0009 -0.0014 17 FE 3d0 0.0027 0.0003 0.0000 0.0035 0.0007 0.0500 -0.0029 -0.0082 -0.0028 0.0011 18 FE 3d0 0.0024 0.0040 0.0005 0.0052 0.0005 0.0334 -0.0014 0.0126 -0.0013 0.0005 19 FE 3d0 0.0002 -0.0077 -0.0013 0.0110 0.0007 -0.0005 -0.0007 0.0265 0.0008 0.0003 20 FE 3d1+ -0.0001 -0.0002 0.0020 0.0016 -0.0328 0.0009 0.1328 -0.0002 0.0391 -0.1023 21 FE 3d1+ 0.0010 0.0000 0.0008 0.0009 -0.0307 -0.0011 0.0671 -0.0018 0.0617 -0.0985 22 FE 3d1+ -0.0002 0.0001 0.0014 -0.0001 0.0011 -0.0003 0.0267 -0.0015 0.1422 -0.1465 23 FE 3d2+ -0.0001 0.0000 -0.0002 -0.0007 0.0190 0.0001 -0.0303 0.0004 -0.1022 -0.0580 24 FE 3d2+ 0.0004 -0.0001 -0.0001 -0.0010 0.0173 -0.0007 -0.0147 0.0001 -0.0892 -0.0165 25 FE 3d2+ 0.0000 -0.0002 0.0013 -0.0004 0.0075 -0.0005 -0.0456 0.0008 -0.1706 0.1506 26 FE 4f0 -0.0003 -0.0014 0.0000 0.0011 0.0000 0.0000 0.0001 -0.0009 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0013 0.0001 -0.0001 0.0011 -0.0002 -0.0035 -0.0006 0.0002 -0.0001 28 FE 4f2+ 0.0000 -0.0002 0.0001 0.0001 -0.0017 0.0001 0.0023 0.0009 0.0013 0.0038 29 FE 4f3+ -0.0001 -0.0006 0.0003 0.0013 0.0001 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0004 -0.0001 0.0623 0.1024 -0.1256 0.1906 0.0254 0.0131 0.0428 31 H1 1s -0.0005 0.0008 -0.0006 0.0000 0.0124 -0.0475 0.0791 0.0477 0.0922 -0.0538 32 H2 1s 0.0005 0.0008 0.0002 0.1366 -0.0940 -0.2562 -0.1885 0.0502 -0.0127 -0.0423 33 H2 1s -0.0011 0.0010 0.0008 0.0008 -0.0121 -0.0985 -0.0795 0.0988 -0.0908 0.0543 34 O1 1s -0.0006 -0.0027 -0.0042 -0.2358 -0.3709 -0.0064 0.0550 0.0264 0.0297 0.0099 35 O1 1s -0.0001 0.0035 0.0062 0.2707 0.4362 0.0181 -0.0985 -0.0310 0.0068 -0.1029 36 O1 2px -0.0005 -0.0029 -0.0041 0.0128 0.0328 -0.2619 0.3984 0.0621 0.0386 0.0765 37 O1 2px -0.0003 -0.0036 -0.0023 0.0054 0.0052 -0.2110 0.3325 0.0275 -0.0002 0.0925 38 O1 2px 0.0017 -0.0002 -0.0001 0.0221 0.0140 -0.0150 0.0621 -0.0249 -0.1041 0.1058 39 O23 1s -0.0012 -0.0069 0.0033 -0.5165 0.3399 -0.0147 -0.0554 0.0532 -0.0288 -0.0097 40 O23 1s -0.0005 0.0077 -0.0045 0.5947 -0.4004 0.0412 0.0993 -0.0615 -0.0085 0.1019 41 O23 2px 0.0006 0.0033 -0.0003 -0.0149 0.0211 0.2660 0.0873 -0.0634 0.4495 0.5835 42 O23 2px 0.0002 0.0034 0.0023 -0.0059 0.0041 0.2143 0.0799 -0.0274 0.3389 0.5175 43 O23 2px -0.0017 0.0004 0.0002 -0.0235 0.0069 0.0148 0.0128 0.0286 -0.1903 0.3352 44 O23 2py 0.0008 0.0061 -0.0033 -0.0250 0.0235 0.4622 0.4034 -0.1051 -0.2164 -0.2496 45 O23 2py 0.0000 0.0065 -0.0023 -0.0100 0.0032 0.3720 0.3320 -0.0434 -0.1964 -0.1929 46 O23 2py -0.0030 0.0005 -0.0002 -0.0399 0.0090 0.0271 0.0640 0.0462 -0.0084 -0.0706 47 N1 1s 0.0020 -0.0024 0.0013 0.0041 -0.0006 0.0259 0.0054 0.1514 0.0855 -0.0747 48 N1 2px 0.0001 0.0019 -0.0006 -0.0062 0.0011 -0.0587 -0.0131 -0.3625 -0.2114 0.1782 49 N1 2px -0.0007 0.0015 -0.0031 -0.0032 -0.0144 -0.0423 0.0009 -0.2972 -0.3381 0.3017 50 N1 2py 0.0002 0.0033 -0.0015 -0.0106 -0.0002 -0.1014 -0.0220 -0.6270 -0.3765 0.3288 51 N1 2py -0.0013 0.0020 -0.0011 -0.0069 0.0037 -0.0738 -0.0297 -0.5161 -0.3954 0.3299 52 N1 2pz 0.0003 0.0024 -0.0012 -0.0095 -0.0001 -0.0836 -0.0166 -0.5014 -0.3144 0.2633 53 N1 2pz -0.0019 0.0066 -0.0008 -0.0058 -0.0011 -0.0814 -0.0201 -0.6230 -0.3331 0.3041 54 N2 1s 0.0010 -0.0010 -0.0017 0.0020 0.0009 0.0130 -0.0061 0.0768 -0.0839 0.0740 55 N2 2px -0.0001 -0.0016 -0.0023 0.0061 0.0013 0.0590 -0.0287 0.3678 -0.4242 0.3709 56 N2 2px 0.0010 -0.0009 -0.0028 0.0039 -0.0034 0.0428 -0.0275 0.3040 -0.5043 0.4336 57 N2 2pz 0.0001 0.0010 0.0017 -0.0047 -0.0005 -0.0421 0.0187 -0.2546 0.3088 -0.2611 58 N2 2pz -0.0010 0.0031 0.0022 -0.0030 0.0005 -0.0410 0.0227 -0.3151 0.3257 -0.3008 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9033 -0.9773 -1.0292 -0.1868 -0.1548 -0.1419 -0.0890 -0.0706 -0.0402 -0.0104 1 FE 1s -0.0030 -0.0005 0.0001 -0.0350 0.0001 0.0157 -0.0535 0.0001 0.0000 0.0030 2 FE 1s -0.0056 -0.0012 0.0004 -0.0828 0.0002 0.0265 -0.1224 0.0002 0.0001 0.0087 3 FE 1s -0.0068 -0.0004 -0.0001 -0.0574 0.0000 0.0647 -0.1090 -0.0001 -0.0002 -0.0022 4 FE 1s 0.0612 0.0028 0.0004 0.5362 -0.0026 -0.1056 1.0452 0.0028 0.0005 -1.0457 5 FE 1s -0.0117 -0.0008 -0.0001 0.0403 -0.0011 0.7872 2.6145 -0.0073 -0.0015 -0.3571 6 FE 1s -0.0030 0.0001 0.0000 0.9484 -0.0028 -0.4265 -1.7756 0.0034 0.0005 0.3757 7 FE 2px 0.0000 -0.0028 0.0005 0.0000 0.0055 0.0000 0.0000 0.0048 0.0017 -0.0006 8 FE 2px 0.0001 -0.0207 0.0031 0.0003 0.0401 0.0000 0.0003 0.0347 0.0126 -0.0047 9 FE 2px -0.0001 0.0101 0.0080 0.0000 -0.0188 -0.0001 0.0001 0.0267 0.0145 -0.0018 10 FE 2px 0.0002 0.0012 -0.0211 0.0017 0.5463 0.0027 -0.0038 -1.0346 0.1343 0.0371 11 FE 2px 0.0007 -0.0681 -0.0251 -0.0068 -1.9004 -0.0106 0.0070 1.4286 -0.7716 -0.1256 12 FE 2pz 0.0016 0.0000 0.0000 0.0003 0.0000 -0.0052 0.0031 0.0000 0.0000 -0.0090 13 FE 2pz 0.0120 0.0003 0.0002 0.0021 0.0003 -0.0381 0.0228 0.0002 0.0000 -0.0660 14 FE 2pz 0.0033 0.0000 0.0001 0.0462 -0.0002 0.0207 0.0712 -0.0001 0.0000 -0.0268 15 FE 2pz -0.0309 -0.0006 -0.0004 -0.4250 0.0036 -0.4649 -0.7100 0.0002 0.0027 1.0211 16 FE 2pz 0.0135 -0.0001 -0.0001 0.4203 -0.0128 2.3388 0.5461 -0.0009 -0.0099 -2.9840 17 FE 3d0 1.1930 -0.0004 -0.0048 -0.0213 0.0002 -0.0317 -0.0300 -0.0002 -0.0002 -0.1262 18 FE 3d0 0.4049 0.0019 -0.0002 -0.0187 0.0001 -0.0042 -0.0327 -0.0001 -0.0002 -0.1308 19 FE 3d0 0.0400 0.0013 0.0007 0.0911 0.0015 -0.3750 0.3499 -0.0013 0.0032 1.4384 20 FE 3d1+ -0.0010 1.2572 -0.1086 -0.0002 0.0106 0.0000 -0.0005 -0.0383 0.0885 -0.0032 21 FE 3d1+ 0.0007 0.3390 -0.0575 -0.0002 -0.0325 -0.0002 0.0000 0.0472 0.0287 -0.0025 22 FE 3d1+ 0.0005 -0.0884 -0.0283 0.0006 0.2572 0.0013 -0.0010 0.1909 -0.0952 0.0393 23 FE 3d2+ -0.0039 -0.1569 -1.2464 0.0003 0.0241 0.0003 0.0003 0.0566 0.0486 -0.0025 24 FE 3d2+ -0.0021 -0.0156 -0.3549 0.0001 0.0169 0.0002 0.0001 -0.0376 0.0524 -0.0032 25 FE 3d2+ -0.0002 0.1086 0.0465 -0.0012 -0.0867 0.0002 -0.0001 0.9336 -0.3894 0.0553 26 FE 4f0 -0.0025 -0.0003 0.0000 -0.0008 0.0001 0.0007 -0.0015 0.0006 0.0005 0.0040 27 FE 4f1+ 0.0000 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0004 0.0002 28 FE 4f2+ -0.0001 -0.0007 -0.0009 0.0001 -0.0001 -0.0003 0.0000 -0.0011 -0.0026 -0.0005 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0215 -0.0338 -0.0059 0.0149 -0.0042 -0.0217 0.0415 -0.0384 0.0454 -0.0005 31 H1 1s 0.0073 -0.0545 -0.0184 -0.0621 -0.0755 0.0304 -0.1781 0.3702 -0.2452 -0.1182 32 H2 1s 0.0420 0.0342 0.0059 0.0298 0.0044 -0.0435 0.0833 0.0384 -0.0453 0.0011 33 H2 1s 0.0137 0.0547 0.0182 -0.1228 0.0756 0.0622 -0.3587 -0.3685 0.2436 -0.2071 34 O1 1s 0.0066 -0.0534 -0.0254 0.0398 -0.0382 -0.0392 0.0595 -0.0501 0.0334 -0.0246 35 O1 1s -0.0305 0.0776 0.0459 -0.1257 0.2058 0.1239 -0.2231 0.0429 -0.0293 0.0400 36 O1 2px 0.0299 -0.0746 -0.0224 -0.0260 0.0616 0.0226 -0.0301 0.1066 -0.1030 -0.0243 37 O1 2px 0.0399 -0.0816 -0.0265 0.0033 0.1204 0.0511 0.0105 0.0706 -0.1451 -0.0043 38 O1 2px 0.0178 0.0031 0.0023 0.2519 0.4304 -0.0965 0.7236 -1.8734 1.3597 0.0226 39 O23 1s 0.0125 0.0536 0.0252 0.0802 0.0385 -0.0782 0.1195 0.0500 -0.0334 -0.0573 40 O23 1s -0.0607 -0.0790 -0.0463 -0.2540 -0.2067 0.2455 -0.4470 -0.0423 0.0286 0.0982 41 O23 2px -0.0287 0.0329 -0.1323 0.0267 0.1082 -0.0219 0.0304 -0.0539 -0.1237 0.0184 42 O23 2px -0.0394 0.0342 -0.1293 -0.0025 0.0736 -0.0505 -0.0102 -0.0926 -0.1836 -0.0029 43 O23 2px -0.0189 0.0951 0.0140 -0.2478 0.7484 0.1049 -0.7341 -0.3800 0.9643 0.1606 44 O23 2py -0.0492 -0.1050 0.0508 0.0459 0.0090 -0.0389 0.0531 0.1550 -0.0478 0.0502 45 O23 2py -0.0675 -0.1145 0.0439 -0.0043 0.0973 -0.0872 -0.0178 0.1362 -0.0618 0.0250 46 O23 2py -0.0315 -0.0528 -0.0060 -0.4314 0.0664 0.1719 -1.2640 -1.9430 1.0118 -0.0033 47 N1 1s -0.0001 -0.0184 -0.0050 -0.0603 0.0214 -0.0316 -0.0723 0.0038 0.0118 -0.0224 48 N1 2px -0.0031 0.0583 0.0079 0.0396 -0.1083 -0.0401 0.0836 -0.1903 -0.2631 -0.0315 49 N1 2px 0.0094 0.1013 0.0431 -0.0034 -0.0119 -0.2098 0.1364 -0.9428 -0.6307 0.0543 50 N1 2py -0.0053 0.0892 0.0390 0.0693 0.0419 -0.0679 0.1453 0.0921 0.2489 -0.0947 51 N1 2py 0.0170 0.1419 0.0491 -0.0064 0.1768 -0.3611 0.2381 0.4719 0.6275 -0.0017 52 N1 2pz 0.0149 0.0784 0.0237 0.0841 0.0112 0.1610 0.1506 -0.0959 -0.1199 0.3924 53 N1 2pz -0.0174 0.1164 0.0441 0.0510 0.0872 0.1537 0.1592 -0.2965 -0.3391 0.9906 54 N2 1s -0.0005 0.0184 0.0049 -0.0304 -0.0210 -0.0160 -0.0362 -0.0035 -0.0121 -0.0095 55 N2 2px 0.0009 0.1067 0.0374 -0.0402 -0.0186 0.0395 -0.0843 -0.0151 0.0833 0.0674 56 N2 2px -0.0117 0.1729 0.0635 0.0039 0.1433 0.2107 -0.1393 -0.0615 0.2260 0.0598 57 N2 2pz 0.0090 -0.0782 -0.0233 0.0421 -0.0126 0.0809 0.0756 0.0959 0.1219 0.2049 58 N2 2pz -0.0073 -0.1166 -0.0437 0.0254 -0.0883 0.0775 0.0808 0.2972 0.3447 0.5221 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0087 0.0051 0.0535 0.0583 0.1261 0.1493 0.1839 0.2117 0.2191 0.2876 1 FE 1s -0.0003 -0.0063 0.0002 0.1767 -0.0006 -0.0114 0.0194 -0.0002 -0.0001 -0.0002 2 FE 1s -0.0005 0.0182 0.0005 0.3487 -0.0011 -0.0736 0.0303 -0.0002 -0.0002 -0.0003 3 FE 1s -0.0006 -0.1414 0.0008 0.6156 -0.0020 0.1976 0.0992 -0.0011 -0.0008 -0.0008 4 FE 1s 0.0851 3.4696 -0.0076 -4.3149 0.0246 -6.1745 1.3961 0.0186 0.0005 0.0068 5 FE 1s 0.0142 -2.0555 0.0076 3.3480 -0.0126 1.9812 -0.9160 -0.0041 0.0033 0.0008 6 FE 1s -0.0247 0.0872 -0.0018 -0.6107 0.0009 0.2858 0.2501 -0.0014 -0.0012 -0.0012 7 FE 2px -0.0099 0.0001 -0.0032 -0.0001 -0.0277 0.0000 0.0000 0.0078 0.0006 0.0173 8 FE 2px -0.0724 0.0005 -0.0233 -0.0006 -0.2031 0.0003 0.0003 0.0576 0.0042 0.1278 9 FE 2px -0.0256 0.0000 0.0108 -0.0004 -0.1539 0.0000 0.0005 0.0541 0.0512 0.0822 10 FE 2px 0.5799 -0.0004 0.0311 0.0074 2.4476 0.0028 -0.0052 -0.8488 -1.1035 0.1089 11 FE 2px -2.0840 0.0090 -1.4522 0.0043 0.0315 -0.0026 -0.0011 0.0777 0.8286 -1.5204 12 FE 2pz 0.0006 0.0149 0.0000 0.0052 -0.0001 0.0292 0.0022 0.0000 0.0001 0.0000 13 FE 2pz 0.0045 0.1091 0.0000 0.0380 -0.0010 0.2143 0.0160 -0.0004 0.0004 0.0000 14 FE 2pz 0.0017 0.0046 0.0001 0.0424 -0.0005 0.1493 -0.0301 -0.0002 0.0004 0.0002 15 FE 2pz -0.0704 -1.1653 -0.0010 -1.0013 0.0038 -0.4989 -0.8389 -0.0003 -0.0024 -0.0015 16 FE 2pz 0.1926 1.4775 -0.0023 0.4401 0.0013 -0.5793 -0.0012 0.0027 0.0012 0.0011 17 FE 3d0 0.0073 -0.1026 -0.0001 0.0497 0.0000 -0.1079 0.1525 0.0002 -0.0005 -0.0001 18 FE 3d0 0.0082 0.0108 -0.0006 -0.0803 0.0007 -0.1160 0.2275 0.0000 -0.0008 -0.0009 19 FE 3d0 -0.0904 -0.2684 0.0083 1.1302 -0.0097 1.2370 -4.3575 0.0024 0.0150 0.0083 20 FE 3d1+ -0.0404 -0.0003 -0.0175 0.0006 -0.0662 -0.0010 0.0006 -0.0656 0.0860 -0.0782 21 FE 3d1+ -0.0353 0.0000 -0.0271 0.0006 0.0986 -0.0003 0.0002 -0.1346 0.0612 -0.0661 22 FE 3d1+ 0.6474 -0.0044 0.9343 -0.0030 0.0996 0.0079 0.0054 2.0898 0.2547 1.3989 23 FE 3d2+ -0.0472 0.0007 -0.0368 0.0000 0.0362 0.0001 -0.0005 -0.1555 0.0398 0.0713 24 FE 3d2+ -0.0550 0.0007 -0.0671 0.0000 -0.0656 -0.0004 -0.0005 -0.1596 -0.0520 0.0450 25 FE 3d2+ 0.9025 -0.0079 0.9819 -0.0020 0.1894 0.0078 -0.0005 3.2053 -0.5466 -2.0359 26 FE 4f0 -0.0009 -0.0019 0.0003 0.0036 0.0007 -0.0018 -0.0010 0.0001 0.0001 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0034 -0.0008 -0.0013 0.0000 0.0004 0.0010 0.0055 0.0020 28 FE 4f2+ 0.0023 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0027 -0.0037 -0.0054 29 FE 4f3+ 0.0005 0.0020 -0.0001 0.0008 -0.0005 -0.0061 0.0020 -0.0008 0.0002 0.0004 30 H1 1s -0.0085 0.0720 0.0396 -0.0615 0.0144 0.0790 -0.0391 -0.0058 0.1763 -0.0228 31 H1 1s -0.1619 0.2178 0.0695 -0.4572 0.2270 0.8642 -0.1752 0.2160 2.3427 -0.7403 32 H2 1s 0.0097 0.1437 -0.0398 -0.1229 -0.0143 0.1580 -0.0796 0.0051 -0.1761 0.0223 33 H2 1s 0.1835 0.4369 -0.0738 -0.9149 -0.2268 1.7287 -0.3666 -0.2260 -2.3467 0.7322 34 O1 1s 0.0452 0.0217 0.0316 -0.0724 0.0505 0.0719 0.0255 -0.0210 0.0373 -0.0775 35 O1 1s -0.0999 -0.0528 -0.1057 0.2745 -0.5571 -0.6314 -0.0748 0.0636 -0.3445 1.1322 36 O1 2px 0.0161 -0.0829 -0.0707 -0.0647 0.0253 0.0164 0.0229 -0.0633 -0.2198 0.0460 37 O1 2px 0.0507 -0.1821 -0.1672 -0.0107 0.1000 0.0021 -0.0431 -0.2387 -0.7134 0.0105 38 O1 2px 0.7370 0.8516 0.7488 0.4189 -0.3868 -1.3130 -0.3280 -0.6024 -2.0423 2.1238 39 O23 1s -0.0398 0.0439 -0.0322 -0.1451 -0.0501 0.1439 0.0514 0.0201 -0.0373 0.0773 40 O23 1s 0.0905 -0.1073 0.1077 0.5539 0.5573 -1.2630 -0.1529 -0.0578 0.3448 -1.1287 41 O23 2px -0.1285 0.0841 -0.1534 0.0653 -0.0185 -0.0162 -0.0238 0.2086 -0.1071 0.0802 42 O23 2px -0.1963 0.1837 -0.3258 0.0123 0.0569 -0.0011 0.0399 0.5380 -0.3014 0.0555 43 O23 2px 2.4077 -0.8655 2.9918 -0.4322 -1.0874 1.3188 0.3271 1.3474 -1.7764 1.1430 44 O23 2py 0.0894 0.1435 0.0074 0.1123 0.0392 -0.0283 -0.0418 -0.1936 -0.1936 0.0065 45 O23 2py 0.1740 0.3152 -0.0051 0.0197 0.0829 -0.0049 0.0675 -0.5875 -0.6535 -0.0233 46 O23 2py -0.5645 -1.4684 -0.8712 -0.7274 0.1791 2.2738 0.5613 -1.4922 -1.3437 1.7800 47 N1 1s -0.0161 0.1048 -0.0265 0.0752 -0.0633 0.0352 0.0369 0.0081 -0.0064 -0.0733 48 N1 2px 0.3705 -0.0811 -0.1535 -0.1171 -0.1625 -0.0393 -0.0724 -0.1374 0.1093 0.0316 49 N1 2px 1.0229 -0.2360 -0.7924 -0.4109 -0.6231 -0.3434 -0.9913 -1.8557 0.7041 1.0009 50 N1 2py 0.0262 -0.1372 -0.0583 -0.2013 0.1190 -0.0666 -0.1261 0.0978 -0.0784 -0.0966 51 N1 2py 0.3120 -0.4038 0.1453 -0.7062 1.2389 -0.5793 -1.7198 1.3322 -0.3738 -0.0381 52 N1 2pz -0.1149 -0.0415 0.2295 -0.2180 -0.0269 -0.0053 0.2852 -0.0601 -0.1004 -0.1405 53 N1 2pz -0.3440 -0.2592 0.8652 -1.3459 0.4304 -0.6624 2.4032 -0.7545 -0.3196 0.0811 54 N2 1s 0.0190 0.0523 0.0266 0.0378 0.0628 0.0179 0.0186 -0.0081 0.0064 0.0731 55 N2 2px 0.1992 0.0780 -0.1264 0.1172 0.0207 0.0389 0.0726 0.0159 -0.0140 -0.0688 56 N2 2px 0.7832 0.2279 -0.2702 0.4124 0.7578 0.3411 0.9931 0.2206 0.0210 0.4626 57 N2 2pz 0.0773 -0.0215 -0.2297 -0.1086 0.0279 -0.0022 0.1429 0.0593 0.0993 0.1400 58 N2 2pz 0.2475 -0.1326 -0.8701 -0.6728 -0.4207 -0.3296 1.2027 0.7520 0.3070 -0.0878 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3427 0.6521 0.7812 0.8310 0.9130 1.1518 1.1944 1.2358 1.2767 1 FE 1s 0.1208 0.0435 0.0001 0.0031 -0.0005 -0.0002 -0.0130 0.0001 0.0000 2 FE 1s 0.2335 0.1832 0.0002 0.0717 -0.0012 -0.0005 -0.0314 0.0003 0.0000 3 FE 1s 0.4878 -0.2392 -0.0001 -0.2655 0.0002 0.0003 -0.0553 -0.0004 0.0000 4 FE 1s -3.5816 2.3340 -0.0010 -0.0215 -0.0013 0.0005 1.8826 0.0046 0.0050 5 FE 1s -0.2358 -0.4385 0.0006 -0.0077 0.0000 0.0003 0.4517 -0.0012 -0.0004 6 FE 1s 0.3088 -0.2146 0.0001 -0.0034 0.0002 -0.0001 -0.2443 0.0001 -0.0001 7 FE 2px 0.0000 0.0000 -0.0273 0.0000 -0.0133 -0.0122 0.0000 -0.0148 0.0036 8 FE 2px -0.0002 0.0000 -0.2059 0.0001 -0.1003 -0.0932 -0.0003 -0.1138 0.0283 9 FE 2px 0.0004 0.0000 0.1254 -0.0001 0.0476 0.0960 0.0002 0.0865 -0.0093 10 FE 2px -0.0031 0.0005 -0.0786 -0.0002 0.0983 -0.8519 -0.0015 0.0292 0.3617 11 FE 2px -0.0005 0.0009 0.6298 0.0003 0.6135 0.4759 0.0015 0.2898 -0.7221 12 FE 2pz -0.0186 0.0384 -0.0001 -0.0021 0.0000 0.0000 -0.0056 0.0000 0.0000 13 FE 2pz -0.1374 0.2877 -0.0005 -0.0159 -0.0002 0.0000 -0.0434 -0.0001 -0.0001 14 FE 2pz -0.1864 -0.1364 0.0005 0.1221 -0.0001 -0.0001 0.0436 0.0001 -0.0001 15 FE 2pz 2.6475 -0.0856 -0.0014 -0.0890 0.0008 0.0001 -0.9286 -0.0015 -0.0011 16 FE 2pz -0.3289 -0.4980 0.0005 -0.7596 0.0005 0.0003 0.1081 -0.0020 -0.0024 17 FE 3d0 0.0297 -0.2388 0.0007 0.8553 -0.0002 -0.0008 0.1063 -0.0002 0.0000 18 FE 3d0 0.1623 0.3731 -0.0010 -1.5542 0.0007 0.0004 -0.1247 0.0003 0.0000 19 FE 3d0 -1.8579 -0.6661 0.0024 2.0345 -0.0010 -0.0011 -0.2359 -0.0028 -0.0050 20 FE 3d1+ 0.0007 -0.0003 0.3211 0.0007 -0.4654 -0.5261 0.0009 0.0418 -0.1931 21 FE 3d1+ -0.0004 -0.0009 -0.9947 0.0018 0.8277 1.2947 -0.0013 -0.0773 0.4092 22 FE 3d1+ 0.0041 0.0010 1.0594 -0.0014 -0.7670 -0.2017 0.0006 0.4892 -0.2160 23 FE 3d2+ -0.0002 0.0004 0.0530 -0.0012 -0.6347 0.4791 -0.0011 0.1111 0.1608 24 FE 3d2+ -0.0003 0.0006 0.1707 -0.0003 1.4420 -1.1526 0.0023 -0.2518 -0.4049 25 FE 3d2+ -0.0011 -0.0022 -0.6084 0.0002 -2.0383 0.6729 -0.0017 0.7454 0.2420 26 FE 4f0 0.0066 -0.0046 0.0004 0.0110 0.0002 0.0005 -0.0012 0.0006 -0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 -0.0001 -0.0029 0.0030 -0.0001 -0.0001 -0.0067 28 FE 4f2+ 0.0003 0.0000 -0.0006 -0.0001 -0.0034 -0.0075 0.0001 -0.0058 0.0019 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0006 0.0002 30 H1 1s 0.0286 0.0843 0.1708 -0.0883 0.0354 -0.4530 0.7666 0.0886 0.7463 31 H1 1s 1.4357 -0.3436 -0.1360 0.1189 0.2168 1.2114 -1.3737 -0.0809 -1.5504 32 H2 1s 0.0565 0.1682 -0.1713 -0.1758 -0.0358 0.4548 1.5382 -0.0868 -0.7395 33 H2 1s 2.8617 -0.6862 0.1357 0.2357 -0.2155 -1.2142 -2.7615 0.0757 1.5403 34 O1 1s -0.0307 -0.0130 0.0181 0.0122 -0.0004 -0.1762 0.0200 -0.0139 0.0262 35 O1 1s -0.0390 -0.0369 0.2499 -0.1193 0.0798 -0.0690 0.2190 -0.0090 0.3322 36 O1 2px -0.2461 0.0920 0.0821 -0.0398 -0.0650 -0.0086 -0.2551 0.0562 -0.3758 37 O1 2px -0.7228 0.0377 0.1147 0.1003 0.0170 -0.5144 0.2296 -0.1364 0.2675 38 O1 2px -1.4370 0.2728 -0.0068 0.1314 -0.0573 -1.0880 0.7908 -0.1098 1.0845 39 O23 1s -0.0612 -0.0262 -0.0177 0.0248 0.0002 0.1765 0.0398 0.0141 -0.0262 40 O23 1s -0.0812 -0.0751 -0.2504 -0.2379 -0.0793 0.0706 0.4409 0.0093 -0.3305 41 O23 2px 0.2464 -0.0922 -0.2234 0.0396 0.2214 -0.0276 0.2569 0.0443 -0.1554 42 O23 2px 0.7208 -0.0368 0.3387 -0.1013 -0.1974 -0.1572 -0.2314 0.0278 0.0901 43 O23 2px 1.4367 -0.2741 -0.6419 -0.1330 -1.4784 -0.5132 -0.7962 0.0170 0.9153 44 O23 2py 0.4259 -0.1591 0.2238 0.0682 -0.2024 0.0068 0.4457 0.0404 -0.3420 45 O23 2py 1.2464 -0.0639 -0.0652 -0.1749 0.1349 -0.5026 -0.4021 -0.1758 0.2574 46 O23 2py 2.4869 -0.4710 0.3619 -0.2295 0.7891 -0.9614 -1.3759 -0.1389 0.7192 47 N1 1s -0.0282 0.1294 -0.1242 0.0437 -0.0486 -0.0195 -0.0025 -0.0127 0.0125 48 N1 2px -0.0915 -0.5731 0.0395 -0.1500 0.2389 0.0320 -0.0349 1.2811 -0.8027 49 N1 2px 0.0380 0.5012 -0.7958 0.3862 0.2593 0.0307 -0.1184 -1.2228 0.7117 50 N1 2py -0.1587 -0.9919 0.7015 -0.2602 0.1458 0.3763 -0.0609 -1.0391 0.0604 51 N1 2py 0.0645 0.8678 -0.7624 0.6681 -0.7169 -0.0804 -0.2058 0.8608 0.2483 52 N1 2pz -0.0799 -0.5047 0.4013 -0.2490 0.2068 0.2650 0.2209 0.5596 0.4793 53 N1 2pz 0.7961 1.4716 -0.8174 -0.0468 -0.1662 -0.1436 -0.0019 -0.5141 -0.1275 54 N2 1s -0.0139 0.0649 0.1239 0.0219 0.0486 0.0195 -0.0013 0.0128 -0.0124 55 N2 2px 0.0916 0.5740 0.6251 0.1507 0.2456 0.3415 0.0356 -0.2615 -0.3518 56 N2 2px -0.0372 -0.5034 -1.0571 -0.3851 -0.4898 -0.0531 0.1172 0.1363 0.5750 57 N2 2pz -0.0396 -0.2530 -0.4005 -0.1249 -0.2070 -0.2649 0.1122 -0.5638 -0.4836 58 N2 2pz 0.3998 0.7370 0.8146 -0.0241 0.1653 0.1434 -0.0012 0.5204 0.1352 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1147 -1.5358 -0.9081 -0.7954 -0.7467 -0.7155 -1.0426 -0.9858 -0.1548 -0.0706 1 FE 2py -0.1581 -0.0091 0.0130 -0.0115 -0.0046 0.0000 -0.0006 0.0025 0.0055 -0.0048 2 FE 2py -1.0483 -0.0634 0.0931 -0.0825 -0.0326 -0.0002 -0.0039 0.0186 0.0403 -0.0346 3 FE 2py -0.5502 -0.0195 0.0318 -0.0652 -0.0494 -0.0003 -0.0054 -0.0117 -0.0187 -0.0268 4 FE 2py -0.0053 0.0475 -0.0763 0.1094 0.0610 0.0001 0.0186 0.0034 0.5433 1.0376 5 FE 2py -0.0002 -0.0026 -0.0074 0.2215 0.2136 0.0015 0.0185 0.0680 -1.8965 -1.4390 6 FE 3d2- -0.0011 -0.0199 0.0413 0.0880 -0.0354 -0.0005 -1.2192 -0.3561 -0.0224 0.0554 7 FE 3d2- -0.0004 -0.0174 0.0175 0.0843 -0.0115 -0.0003 -0.3231 -0.0907 -0.0158 -0.0381 8 FE 3d2- 0.0012 -0.0077 0.0443 0.1738 0.1458 0.0010 0.0411 0.1065 0.0873 0.9320 9 FE 3d1- -0.0012 -0.0314 0.1209 0.0490 0.0805 0.0006 0.3380 -1.2301 0.0085 0.0400 10 FE 3d1- -0.0004 -0.0306 0.0640 0.0657 0.0914 0.0009 0.0902 -0.3124 -0.0335 -0.0464 11 FE 3d1- -0.0015 0.0007 0.0283 0.1435 0.1460 0.0007 0.0109 0.0934 0.2570 -0.1893 12 FE 4f3- 0.0014 0.0000 0.0000 0.0004 0.0004 -0.0035 0.0000 0.0002 0.0000 0.0002 13 FE 4f2- 0.0012 0.0018 -0.0024 -0.0014 0.0038 0.0000 -0.0009 -0.0008 0.0000 -0.0009 14 FE 4f1- 0.0011 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0002 -0.0004 -0.0002 0.0012 15 H2 1s -0.0003 -0.1725 -0.3302 -0.0199 0.0712 0.0006 -0.0037 -0.0575 0.0072 -0.0664 16 H2 1s -0.0015 -0.0209 -0.1385 -0.1607 -0.0908 -0.0009 -0.0220 -0.0946 0.1291 0.6414 17 O1 2py -0.0007 0.0037 -0.0694 0.2795 -0.3686 -0.3621 0.0715 -0.0248 0.0508 0.0714 18 O1 2py -0.0016 0.0011 -0.0532 0.2196 -0.3185 -0.3058 0.0698 -0.0291 0.0081 0.0849 19 O1 2py -0.0002 0.0007 -0.0100 -0.0976 -0.1840 -0.0872 -0.0081 -0.0574 0.3545 -0.3653 20 O23 1s -0.0069 0.6253 -0.0966 -0.0505 0.0171 0.0000 -0.0289 -0.0977 0.0665 -0.0868 21 O23 1s 0.0098 -0.7348 0.1714 -0.0148 -0.1751 -0.0018 0.0566 0.1465 -0.3573 0.0734 22 O23 2px 0.0039 0.0248 0.4047 -0.2148 0.2658 -0.6146 -0.0520 0.0869 0.0095 -0.1550 23 O23 2px 0.0029 0.0036 0.3335 -0.1958 0.2074 -0.5190 -0.0483 0.0978 0.0975 -0.1357 24 O23 2px 0.0000 0.0109 0.0627 -0.0088 0.0734 -0.1484 0.0055 0.0473 0.0624 1.9456 25 O23 2py 0.0054 0.0499 0.5615 0.1946 -0.2997 0.3535 0.0533 0.1007 0.1187 -0.1245 26 O23 2py 0.0014 0.0086 0.4697 0.1062 -0.2962 0.2974 0.0565 0.1109 0.1850 -0.0630 27 O23 2py -0.0001 0.0196 0.0895 -0.2073 -0.2487 0.0843 -0.0063 -0.0328 0.8195 2.6300 28 N1 1s -0.0028 -0.0014 0.0097 0.1487 0.1257 0.0008 0.0047 0.0316 0.0367 -0.0063 29 N1 2px 0.0019 0.0003 -0.0228 -0.3790 -0.3201 -0.0067 -0.0252 -0.0929 0.0416 -0.0909 30 N1 2px 0.0014 0.0042 -0.0301 -0.3988 -0.3215 0.0007 -0.0318 -0.1431 0.1749 -0.4686 31 N1 2py 0.0031 0.0018 -0.0400 -0.6490 -0.5426 -0.0006 -0.0314 -0.1629 -0.0614 0.0845 32 N1 2py 0.0047 -0.0094 -0.0342 -0.8004 -0.6646 -0.0056 -0.0643 -0.2703 0.1864 0.4003 33 N1 2pz 0.0027 0.0005 -0.0299 -0.5469 -0.4435 -0.0027 -0.0236 -0.1357 0.0198 0.1661 34 N1 2pz 0.0032 -0.0010 -0.0370 -0.5786 -0.5134 -0.0031 -0.0493 -0.2066 0.1500 0.5141 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0058 -0.0027 0.0060 -0.0010 -0.0670 0.1222 36 N2 2py 0.0013 -0.0084 0.0092 -0.0556 -0.0546 0.0012 -0.0046 -0.0113 -0.0591 0.6092 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0408 -0.0088 -0.0015 0.0536 0.0730 0.1261 0.2110 0.2185 0.2876 0.7806 1 FE 2py -0.0019 -0.0099 0.0001 -0.0032 0.0001 0.0277 0.0079 -0.0011 0.0172 0.0271 2 FE 2py -0.0137 -0.0723 0.0008 -0.0233 0.0005 0.2029 0.0577 -0.0076 0.1272 0.2041 3 FE 2py -0.0149 -0.0254 0.0003 0.0107 0.0003 0.1539 0.0509 -0.0544 0.0820 -0.1246 4 FE 2py -0.1227 0.5825 -0.0068 0.0321 -0.0047 -2.4468 -0.7793 1.1538 0.1117 0.0789 5 FE 2py 0.7284 -2.1036 0.0169 -1.4463 0.0032 -0.0370 0.0286 -0.8319 -1.5197 -0.6173 6 FE 3d2- 0.0423 0.0424 -0.0006 0.0344 -0.0001 0.0365 0.1490 0.0252 -0.0717 0.0550 7 FE 3d2- 0.0487 0.0517 -0.0005 0.0653 -0.0003 -0.0645 0.1476 -0.0666 -0.0450 0.1446 8 FE 3d2- -0.4107 -0.9095 0.0069 -0.9860 0.0045 0.1992 -3.2246 -0.3209 2.0339 -0.5692 9 FE 3d1- -0.0818 -0.0348 0.0004 -0.0148 0.0003 0.0657 -0.0616 -0.0776 -0.0784 -0.3215 10 FE 3d1- -0.0248 -0.0318 0.0004 -0.0252 0.0000 -0.0991 -0.1306 -0.0485 -0.0657 1.0124 11 FE 3d1- 0.1102 0.6527 -0.0058 0.9362 -0.0022 -0.0997 2.0576 -0.3986 1.4007 -1.0759 12 FE 4f3- -0.0006 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0018 0.0000 0.0004 -0.0007 0.0023 0.0023 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0016 0.0000 0.0019 -0.0001 -0.0063 0.0017 -0.0040 15 H2 1s 0.0796 0.0147 0.0000 -0.0685 -0.0001 0.0243 0.0311 0.3042 0.0389 0.2954 16 H2 1s -0.4131 0.3020 -0.0020 -0.1236 -0.0004 0.3882 -0.1026 4.0769 1.2732 -0.2451 17 O1 2py 0.0479 -0.0904 -0.0665 -0.0777 0.0667 0.0198 0.1615 -0.0124 0.0384 0.1786 18 O1 2py 0.0730 -0.1498 -0.1440 -0.1597 0.2043 -0.0061 0.4370 -0.0672 0.0351 -0.1886 19 O1 2py -0.1611 1.3837 0.6526 1.7448 -1.3134 0.5979 1.1275 0.4221 0.0573 0.4057 20 O23 1s 0.0571 -0.0761 0.0007 -0.0548 0.0003 0.0874 0.0414 0.0623 0.1343 0.0316 21 O23 1s -0.0494 0.1690 -0.0020 0.1849 -0.0020 -0.9663 -0.1500 -0.5913 -1.9565 0.4306 22 O23 2px 0.0473 0.0892 -0.1168 0.0058 0.1154 -0.0396 -0.1830 0.2047 0.0062 -0.2277 23 O23 2px 0.0626 0.1701 -0.2518 -0.0072 0.3531 -0.0831 -0.5436 0.6889 -0.0230 0.0645 24 O23 2px -1.0209 -0.5391 1.1517 -0.8667 -2.2674 -0.1749 -1.3828 1.4390 1.7847 -0.3480 25 O23 2py 0.1791 -0.0248 0.0676 -0.1457 -0.0670 -0.0282 0.0070 0.3297 0.0878 -0.0361 26 O23 2py 0.2558 -0.0008 0.1449 -0.3317 -0.2048 -0.1545 -0.0682 1.0587 0.0307 -0.2670 27 O23 2py -2.0930 1.8166 -0.6784 1.9884 1.3094 0.8819 -0.1367 3.3399 3.2054 0.2101 28 N1 1s -0.0215 -0.0313 0.0005 -0.0461 0.0003 0.1087 0.0154 0.0103 -0.1269 0.2134 29 N1 2px -0.2463 0.0291 0.3523 -0.0562 0.3105 -0.1199 0.1037 0.0722 -0.0971 -0.6970 30 N1 2px -0.6132 0.3392 1.0204 0.1533 1.2903 -1.2434 1.3487 0.2850 -0.0384 0.7482 31 N1 2py -0.0168 0.3916 -0.2059 -0.2216 -0.1797 0.0264 -0.0252 -0.0163 -0.0812 -0.8400 32 N1 2py -0.0691 1.3827 -0.5994 -0.6296 -0.7490 -0.7994 -0.3425 -0.2436 0.9530 1.6661 33 N1 2pz 0.2087 -0.1577 -0.0006 0.3978 -0.0004 0.0478 -0.0913 0.1792 -0.2433 -0.6882 34 N1 2pz 0.5875 -0.4921 -0.0020 1.5036 -0.0023 -0.7294 -1.2683 0.6258 0.1476 1.4085 35 N2 2py 0.2068 0.1754 0.2014 -0.0607 0.1794 0.1158 -0.1022 -0.0706 0.0435 0.1837 36 N2 2py 0.5025 0.4122 0.5855 -0.4429 0.7479 0.6724 -1.3382 -0.3678 0.5096 0.1851 Orbital 21 22 23 24 25 26 Energy 0.9072 1.1518 1.2355 1.2651 1.2765 1.2935 1 FE 2py 0.0138 -0.0121 -0.0149 0.0000 0.0036 0.0001 2 FE 2py 0.1041 -0.0927 -0.1142 -0.0002 0.0281 0.0009 3 FE 2py -0.0501 0.0955 0.0867 0.0005 -0.0094 -0.0009 4 FE 2py -0.0936 -0.8511 0.0271 -0.0046 0.3650 0.0057 5 FE 2py -0.6271 0.4759 0.2959 0.0046 -0.7204 -0.0082 6 FE 3d2- -0.6133 -0.4804 -0.1077 0.0022 -0.1634 -0.0021 7 FE 3d2- 1.4508 1.1528 0.2499 -0.0049 0.4088 0.0050 8 FE 3d2- -2.0589 -0.6723 -0.7434 -0.0035 -0.2524 0.0015 9 FE 3d1- 0.4408 -0.5256 0.0387 -0.0010 -0.1930 -0.0011 10 FE 3d1- -0.8214 1.2929 -0.0766 0.0040 0.4093 0.0011 11 FE 3d1- 0.7587 -0.2014 0.4885 0.0015 -0.2130 -0.0051 12 FE 4f3- 0.0000 -0.0004 0.0002 -0.0187 0.0003 0.0011 13 FE 4f2- -0.0035 0.0076 0.0059 0.0001 -0.0016 0.0004 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0001 -0.0067 -0.0001 15 H2 1s 0.0669 0.7862 -0.1448 0.0026 -1.2949 -0.0107 16 H2 1s 0.3775 -2.1004 0.1214 -0.0093 2.6968 0.0275 17 O1 2py -0.1647 -0.0162 0.0119 0.5508 0.0233 -0.1733 18 O1 2py 0.1292 0.0669 0.0624 -0.7345 -0.0315 0.2119 19 O1 2py 0.9807 0.0206 0.0487 0.5858 0.2541 0.0809 20 O23 1s -0.0014 0.3056 0.0247 0.0018 -0.0452 -0.0015 21 O23 1s 0.1454 0.1214 0.0194 0.0023 -0.5759 -0.0052 22 O23 2px 0.1990 0.0071 0.0413 0.9725 -0.3386 -0.3136 23 O23 2px -0.1263 -0.5032 -0.1757 -1.3023 0.2505 0.3884 24 O23 2px -0.7977 -0.9602 -0.1397 1.0187 0.7254 0.1381 25 O23 2py 0.0140 -0.0212 0.0927 -0.5587 -0.5590 0.1728 26 O23 2py 0.0414 -0.7359 -0.1757 0.7460 0.3958 -0.2143 27 O23 2py 0.5785 -1.6233 -0.1542 -0.5974 1.7553 -0.0564 28 N1 1s 0.0877 -0.0338 -0.0225 0.0003 0.0214 0.0001 29 N1 2px -0.1604 0.3778 -1.0332 0.4255 0.0440 1.3399 30 N1 2px 0.7321 -0.0811 0.8538 -0.4389 0.2642 -1.0643 31 N1 2py -0.4218 0.4655 0.0846 -0.2437 -0.7254 -0.7711 32 N1 2py 0.5904 -0.0612 -0.2341 0.2536 0.9930 0.6157 33 N1 2pz -0.3693 0.4578 0.9667 -0.0070 0.8361 -0.0015 34 N1 2pz 0.3069 -0.2484 -0.8935 0.0013 -0.2304 0.0073 35 N2 2py -0.0722 -0.0944 0.9485 0.2459 -0.4134 0.7647 36 N2 2py -0.3387 0.0396 -0.8661 -0.2569 0.2771 -0.6076 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6826 -3.1122 -3.1143 -0.8761 -0.7856 -0.7734 -0.7535 -0.9907 -1.0392 -0.9533 1 FE 1s -0.6133 -0.0010 0.0001 -0.0966 -0.0003 -0.0004 -0.0168 0.0003 0.0006 0.0072 2 FE 1s -1.0880 0.0000 0.0000 -0.2037 -0.0005 -0.0008 -0.0372 0.0008 0.0013 0.0118 3 FE 1s -0.7203 -0.0081 0.0007 -0.1916 -0.0008 -0.0008 -0.0369 0.0003 0.0005 0.0358 4 FE 1s -0.0272 0.0213 -0.0019 0.1421 -0.0049 0.0120 0.5302 -0.0028 -0.0016 -0.1906 5 FE 1s 0.0260 0.0191 0.0012 0.2192 0.0293 -0.0297 -1.2075 0.0028 0.0025 0.1223 6 FE 1s 0.0002 0.0053 -0.0004 -0.0991 -0.0007 0.0018 0.0769 -0.0002 0.0001 -0.0120 7 FE 2px 0.0000 -0.0212 -0.1566 0.0001 -0.0195 -0.0031 -0.0002 0.0024 -0.0006 0.0000 8 FE 2px 0.0002 -0.1408 -1.0389 0.0009 -0.1397 -0.0222 -0.0016 0.0173 -0.0044 0.0000 9 FE 2px 0.0000 -0.0736 -0.5463 0.0003 -0.0627 -0.0431 0.0004 -0.0096 -0.0023 0.0001 10 FE 2px 0.0000 0.0012 -0.0016 -0.0019 0.1774 -0.1148 0.0075 -0.0881 0.0109 0.0002 11 FE 2px 0.0001 0.0004 0.0013 -0.0009 0.2005 0.3898 -0.0069 0.1015 0.0063 -0.0011 12 FE 2pz 0.0000 0.1565 -0.0211 -0.0046 -0.0002 0.0004 0.0143 0.0000 0.0000 0.0009 13 FE 2pz -0.0002 1.0380 -0.1399 -0.0328 -0.0013 0.0028 0.1027 0.0000 0.0000 0.0058 14 FE 2pz -0.0008 0.5498 -0.0745 -0.0645 -0.0017 0.0025 0.0966 0.0000 0.0000 -0.0075 15 FE 2pz 0.0055 -0.0197 0.0006 0.3688 0.0067 -0.0175 -0.6499 0.0011 0.0003 0.1659 16 FE 2pz -0.0057 -0.0097 0.0002 0.2299 -0.0015 -0.0010 -0.0270 -0.0002 -0.0006 0.0079 17 FE 3d0 -0.0007 0.0007 -0.0001 -0.0424 0.0024 -0.0051 -0.1105 -0.0051 -0.0066 -1.2494 18 FE 3d0 -0.0019 0.0061 -0.0007 -0.0306 0.0010 -0.0020 -0.0309 -0.0028 -0.0020 -0.4161 19 FE 3d0 -0.0041 0.0130 -0.0012 -0.3159 -0.0077 0.0131 0.5055 -0.0016 -0.0005 -0.0952 20 FE 3d1+ -0.0002 -0.0003 -0.0021 0.0005 -0.0400 0.1216 -0.0033 -1.0346 -0.7238 0.0082 21 FE 3d1+ -0.0011 -0.0004 -0.0019 -0.0017 -0.0013 0.1295 -0.0036 -0.2674 -0.2455 0.0020 22 FE 3d1+ 0.0004 -0.0010 -0.0023 -0.0010 0.1216 0.4201 -0.0097 0.1939 0.0066 -0.0013 23 FE 3d2+ -0.0001 0.0000 0.0000 -0.0009 0.0751 -0.1084 0.0032 0.7560 -1.0021 0.0021 24 FE 3d2+ -0.0005 0.0000 -0.0001 -0.0012 0.0258 -0.1028 0.0027 0.1734 -0.3085 0.0014 25 FE 3d2+ 0.0002 0.0005 0.0020 -0.0015 0.0660 0.0079 0.0008 -0.0267 0.0059 0.0000 26 FE 4f0 0.0003 0.0008 -0.0003 0.0013 0.0003 0.0012 0.0035 0.0002 0.0001 -0.0006 27 FE 4f1+ 0.0000 -0.0013 0.0002 -0.0005 -0.0006 0.0006 0.0003 0.0001 0.0000 0.0000 28 FE 4f2+ 0.0000 0.0002 -0.0001 0.0007 -0.0029 0.0003 -0.0006 0.0008 -0.0003 0.0001 29 FE 4f3+ 0.0001 0.0005 -0.0005 0.0012 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0007 30 O1 2pz -0.0008 -0.0028 -0.0034 0.1726 0.4097 -0.2087 0.2811 -0.0994 0.0320 -0.0543 31 O1 2pz 0.0000 -0.0025 -0.0032 0.1409 0.3528 -0.1377 0.2283 -0.0969 0.0302 -0.0474 32 O1 2pz -0.0018 0.0022 -0.0012 -0.1754 -0.0432 -0.1986 0.3595 -0.0722 -0.0043 -0.0493 33 O23 2pz -0.0015 -0.0039 0.0044 0.3519 -0.4176 0.2290 0.5280 0.0991 -0.0335 -0.1116 34 O23 2pz 0.0002 -0.0029 0.0037 0.2874 -0.3595 0.1544 0.4311 0.0967 -0.0317 -0.0976 35 O23 2pz -0.0032 0.0053 -0.0002 -0.3519 0.0229 0.2266 0.7072 0.0706 0.0034 -0.1011 36 N1 1s -0.0021 0.0024 -0.0018 0.1142 0.0499 0.1011 -0.1033 0.0205 0.0004 0.0087 37 N1 2px -0.0002 -0.0017 0.0011 -0.2783 -0.1115 -0.2476 0.2561 -0.0615 -0.0128 -0.0173 38 N1 2px 0.0003 -0.0008 0.0020 -0.2668 -0.2613 -0.4523 0.2808 -0.1481 -0.0032 -0.0285 39 N1 2py -0.0003 -0.0030 0.0022 -0.4811 -0.2246 -0.4337 0.4428 -0.1009 0.0078 -0.0300 40 N1 2py 0.0008 -0.0016 0.0026 -0.4637 -0.1848 -0.4103 0.4791 -0.1332 -0.0069 -0.0503 41 N1 2pz -0.0003 -0.0022 0.0018 -0.3914 -0.1827 -0.3572 0.3448 -0.0840 -0.0066 -0.0400 42 N1 2pz 0.0015 -0.0049 0.0025 -0.4223 -0.2058 -0.4368 0.4354 -0.1454 -0.0051 -0.0292 43 N2 1s -0.0011 0.0015 0.0013 0.0574 -0.0467 -0.1050 -0.0485 -0.0205 -0.0004 0.0047 44 N2 2px 0.0001 0.0022 0.0018 0.2797 -0.2350 -0.5192 -0.2406 -0.1182 0.0002 0.0192 45 N2 2px -0.0006 0.0017 0.0030 0.2688 -0.2741 -0.6020 -0.2599 -0.1886 -0.0073 0.0313 46 N2 2pz -0.0001 -0.0014 -0.0014 -0.1968 0.1722 0.3703 0.1615 0.0836 0.0066 -0.0214 47 N2 2pz 0.0010 -0.0031 -0.0017 -0.2122 0.1921 0.4528 0.2036 0.1453 0.0053 -0.0165 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1788 -0.1374 -0.1040 -0.0335 -0.0263 -0.0005 -0.0006 0.0705 0.0838 0.1355 1 FE 1s -0.0146 -0.0001 -0.0096 0.0001 -0.0045 0.0301 0.0031 0.1694 -0.0014 -0.0004 2 FE 1s -0.0294 -0.0002 -0.0168 0.0003 0.0046 0.0671 0.0068 0.3242 -0.0027 -0.0008 3 FE 1s -0.0469 -0.0002 -0.0423 -0.0006 -0.0678 0.0793 0.0089 0.6341 -0.0049 -0.0014 4 FE 1s 0.4153 0.0015 0.5150 0.0095 0.9577 0.6442 0.0526 -4.5154 0.0339 0.0115 5 FE 1s -6.6563 -0.0196 -7.8708 0.0858 5.5014 -13.4001 -1.3744 0.9350 -0.0373 0.0080 6 FE 1s 0.9437 0.0000 -8.2588 0.0509 3.2181 -4.5451 -0.4737 0.2385 -0.0056 0.0015 7 FE 2px 0.0000 -0.0026 0.0000 -0.0010 0.0000 0.0003 -0.0029 -0.0002 -0.0141 -0.0223 8 FE 2px 0.0000 -0.0186 0.0000 -0.0075 -0.0001 0.0021 -0.0211 -0.0012 -0.1034 -0.1633 9 FE 2px 0.0000 -0.0128 0.0000 -0.0324 0.0006 -0.0030 0.0294 -0.0010 -0.0981 -0.1006 10 FE 2px -0.0008 0.1950 0.0001 0.6301 -0.0125 0.0638 -0.6348 0.0245 2.3783 1.6658 11 FE 2px -0.0085 4.1487 0.0000 2.3492 -0.0490 0.2006 -2.0282 0.0021 0.8626 -2.5129 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0002 0.0102 0.0010 0.0120 -0.0001 -0.0001 13 FE 2pz -0.0356 -0.0002 -0.0221 0.0000 -0.0011 0.0749 0.0074 0.0879 -0.0010 -0.0006 14 FE 2pz 0.0223 0.0000 0.0170 -0.0001 -0.0125 -0.0816 -0.0081 0.0330 -0.0005 0.0000 15 FE 2pz -0.3279 -0.0003 -0.2388 -0.0007 0.0353 1.4129 0.1424 -1.4287 0.0179 -0.0016 16 FE 2pz 3.2912 0.0097 5.1533 -0.0491 -2.9872 7.9936 0.8161 -0.3293 0.0127 -0.0048 17 FE 3d0 -0.0375 -0.0002 -0.0421 -0.0012 -0.0853 0.0716 0.0077 -0.0251 0.0002 -0.0003 18 FE 3d0 0.0015 -0.0001 -0.0079 -0.0005 -0.0459 -0.0134 -0.0010 -0.0193 0.0001 0.0000 19 FE 3d0 0.5480 0.0011 0.4644 -0.0044 -0.4304 -2.2435 -0.2218 0.9407 -0.0121 0.0088 20 FE 3d1+ 0.0000 -0.0507 -0.0001 0.0611 -0.0011 0.0007 -0.0054 0.0000 -0.0078 -0.0823 21 FE 3d1+ 0.0000 -0.0043 0.0000 0.0489 -0.0007 0.0001 0.0000 0.0001 -0.0011 0.0490 22 FE 3d1+ 0.0013 -0.6919 -0.0002 -0.5055 0.0091 -0.0211 0.2157 0.0009 0.0741 0.0619 23 FE 3d2+ 0.0001 0.0047 0.0002 0.0953 -0.0009 -0.0018 0.0174 0.0000 -0.0027 0.0580 24 FE 3d2+ 0.0001 -0.0212 0.0001 0.0347 -0.0002 -0.0009 0.0093 0.0000 -0.0031 0.0070 25 FE 3d2+ -0.0010 0.4670 0.0000 0.2351 -0.0065 0.0355 -0.3623 0.0025 0.3066 -1.0714 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0008 -0.0005 -0.0002 -0.0002 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0002 -0.0029 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0007 -0.0001 0.0020 -0.0003 0.0005 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0001 0.0003 0.0017 0.0006 -0.0001 30 O1 2pz -0.0285 -0.0581 -0.0016 0.0461 0.0765 0.0667 -0.0843 0.0731 0.0518 -0.1201 31 O1 2pz -0.0431 -0.0729 -0.0083 0.0495 0.1244 0.1370 -0.1127 0.0676 0.1409 -0.2830 32 O1 2pz 0.4365 -0.5544 0.3793 -0.7521 -0.7732 -1.0518 0.9391 0.8844 -2.4607 1.1162 33 O23 2pz -0.0576 0.0582 -0.0033 -0.0437 0.1576 0.1072 0.1002 0.1460 -0.0542 0.1198 34 O23 2pz -0.0868 0.0730 -0.0167 -0.0454 0.2540 0.2375 0.1471 0.1342 -0.1430 0.2830 35 O23 2pz 0.8693 0.5568 0.7592 0.7255 -1.6000 -1.8000 -1.2035 1.8235 2.4425 -1.1151 36 N1 1s -0.0495 -0.0115 -0.0332 0.0057 0.0288 0.1117 -0.0017 0.0990 -0.0215 -0.0928 37 N1 2px 0.0048 0.1098 0.0077 -0.3627 -0.0860 -0.1052 0.2868 -0.1371 0.3186 -0.0750 38 N1 2px -0.0002 0.0152 0.0042 -1.0735 -0.3116 -0.3293 0.8921 -0.6362 1.5312 -0.0311 39 N1 2py 0.0088 -0.0915 0.0137 0.2477 -0.1631 -0.1401 0.0886 -0.2420 -0.1042 0.0358 40 N1 2py -0.0001 -0.2785 0.0082 0.8069 -0.5834 -0.4334 0.2151 -1.1204 -0.1895 0.6092 41 N1 2pz 0.1192 -0.0137 0.1808 -0.1617 0.3131 -0.2949 -0.2256 -0.0786 -0.0743 0.0994 42 N1 2pz 0.0098 -0.0957 0.1692 -0.4308 0.9010 -0.7095 -0.7153 -0.5735 -0.1805 1.0933 43 N2 1s -0.0249 0.0115 -0.0167 -0.0053 0.0147 0.0541 0.0179 0.0501 0.0205 0.0923 44 N2 2px -0.0051 -0.0238 -0.0077 0.0360 0.0941 0.0523 0.2408 0.1400 0.0663 -0.0077 45 N2 2px 0.0006 -0.2325 -0.0040 0.1743 0.3355 0.1702 0.6961 0.6531 0.5872 0.5037 46 N2 2pz 0.0598 0.0140 0.0909 0.1684 0.1557 -0.1762 0.1751 -0.0392 0.0751 -0.0996 47 N2 2pz 0.0053 0.0957 0.0859 0.4505 0.4491 -0.4496 0.5907 -0.2887 0.1902 -1.0977 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1698 0.2104 0.2659 0.3376 0.3409 0.7409 0.7876 0.9743 1.2078 1.2183 1 FE 1s -0.0475 0.0474 -0.0003 0.1499 -0.0151 0.0000 0.0103 -0.0004 -0.0008 0.1218 2 FE 1s -0.1086 0.0582 -0.0006 0.2929 -0.0295 0.0003 -0.0775 -0.0010 -0.0023 0.3257 3 FE 1s -0.1063 0.3298 -0.0008 0.5931 -0.0593 -0.0021 0.4876 -0.0001 -0.0005 0.2320 4 FE 1s -0.5517 -3.9481 0.0045 -3.5788 0.3580 0.0150 -3.6819 -0.0002 0.0066 -2.2713 5 FE 1s -27.1345 29.5828 -0.0231 -6.1586 0.6011 -0.0306 9.8956 -0.0008 0.0351 -5.0218 6 FE 1s -2.2144 1.3843 -0.0013 -1.0488 0.1036 0.0017 -0.2674 -0.0001 -0.0015 0.3771 7 FE 2px 0.0000 0.0000 -0.0095 -0.0034 -0.0331 -0.0261 -0.0001 0.0061 -0.0046 -0.0001 8 FE 2px -0.0001 -0.0001 -0.0697 -0.0249 -0.2449 -0.1969 -0.0009 0.0463 -0.0347 -0.0004 9 FE 2px 0.0001 0.0000 -0.0829 -0.0215 -0.2163 0.1123 0.0006 -0.0093 0.0795 0.0005 10 FE 2px -0.0034 0.0020 1.6533 0.4474 4.4900 -0.8375 -0.0042 -0.4655 -0.4728 -0.0009 11 FE 2px -0.0052 -0.0015 0.8834 0.1854 1.8355 1.2159 0.0037 0.0718 0.3856 0.0016 12 FE 2pz -0.0110 0.0122 0.0000 -0.0241 0.0023 0.0001 -0.0397 0.0000 0.0000 -0.0061 13 FE 2pz -0.0808 0.0898 -0.0003 -0.1776 0.0173 0.0009 -0.2994 0.0000 0.0003 -0.0459 14 FE 2pz -0.1573 0.0343 0.0000 -0.2921 0.0290 0.0000 0.0857 -0.0001 0.0006 -0.1723 15 FE 2pz 4.7872 0.7343 0.0013 6.8496 -0.6807 -0.0108 1.9411 0.0006 -0.0147 3.7932 16 FE 2pz 7.3630 -6.6812 0.0056 2.0953 -0.2051 0.0002 -0.5299 0.0002 -0.0043 0.5575 17 FE 3d0 0.0246 0.1183 -0.0001 -0.2105 0.0210 0.0007 -0.1467 0.0000 -0.0041 0.6986 18 FE 3d0 -0.0176 0.1570 0.0001 -0.0323 0.0031 -0.0010 0.2909 0.0003 0.0104 -1.9461 19 FE 3d0 -2.4908 -8.2296 0.0030 -2.1353 0.2106 0.0154 -3.9709 -0.0010 -0.0059 0.3483 20 FE 3d1+ -0.0001 0.0001 -0.1282 0.0012 0.0093 0.2354 0.0011 -0.3591 -0.7360 -0.0029 21 FE 3d1+ -0.0001 0.0002 -0.0822 0.0086 0.0942 -0.8002 -0.0036 0.7547 1.6909 0.0072 22 FE 3d1+ 0.0018 0.0015 3.0759 -0.4642 -4.6580 1.6139 0.0073 -1.2885 -0.5699 -0.0003 23 FE 3d2+ 0.0001 -0.0002 -0.1490 0.0019 0.0183 -0.1388 -0.0005 -0.7606 0.3029 0.0013 24 FE 3d2+ 0.0001 -0.0002 -0.1817 0.0004 0.0014 0.4901 0.0019 1.6384 -0.7054 -0.0037 25 FE 3d2+ -0.0032 0.0017 5.0078 0.0326 0.3209 0.0514 0.0005 -1.9953 -0.0787 0.0034 26 FE 4f0 -0.0036 -0.0042 0.0001 -0.0033 -0.0004 0.0003 -0.0036 -0.0001 0.0008 -0.0181 27 FE 4f1+ 0.0008 -0.0002 0.0014 -0.0005 -0.0063 0.0012 -0.0003 0.0018 0.0096 0.0002 28 FE 4f2+ -0.0003 0.0002 0.0023 0.0010 0.0063 -0.0019 0.0003 -0.0004 -0.0048 0.0000 29 FE 4f3+ 0.0017 -0.0011 -0.0014 0.0055 -0.0002 -0.0003 0.0003 0.0004 0.0001 0.0099 30 O1 2pz -0.0842 -0.0023 -0.0818 0.1302 -0.1726 -0.0622 0.0095 -0.0859 0.2045 -0.1245 31 O1 2pz -0.2022 -0.0298 -0.2181 0.2954 -0.5440 -0.0509 0.1857 0.0312 0.2262 0.3172 32 O1 2pz 1.9433 -4.2252 -2.1915 -0.3149 -0.2785 -0.5313 -2.2380 0.7452 0.0238 0.4821 33 O23 2pz -0.1689 -0.0042 0.0821 0.3079 0.1287 0.0619 0.0196 0.0868 -0.2037 -0.2535 34 O23 2pz -0.4042 -0.0587 0.2178 0.7427 0.4396 0.0481 0.3716 -0.0313 -0.2277 0.6334 35 O23 2pz 3.8724 -8.4502 2.1987 -0.5351 0.3644 0.5558 -4.4704 -0.7451 -0.0378 0.9682 36 N1 1s 0.0378 -0.0384 0.0051 -0.0238 0.0818 -0.1258 -0.1555 0.0015 -0.0253 -0.0156 37 N1 2px -0.0150 -0.1324 -0.1286 -0.1229 0.1217 0.0334 0.5689 0.1655 0.2037 0.2731 38 N1 2px 0.0117 -1.3157 -2.2711 0.5761 0.3395 -1.0924 -1.0838 0.4204 0.1140 0.1615 39 N1 2py -0.0253 -0.2290 0.1396 -0.2300 0.0339 0.7098 0.9879 -0.2844 0.2776 0.4729 40 N1 2py 0.0226 -2.2752 2.3919 0.8900 -0.5045 -0.7321 -1.8723 -0.5731 -0.1572 0.2815 41 N1 2pz 0.2399 0.0104 -0.0927 -0.1520 0.1195 0.4976 0.5625 0.1315 0.3302 -0.6847 42 N1 2pz 2.3467 1.9818 -0.9703 0.5790 0.7924 -1.0245 -0.9119 0.1472 -0.1050 0.4960 43 N2 1s 0.0191 -0.0191 -0.0051 -0.0237 -0.0771 0.1266 -0.0771 -0.0014 0.0255 -0.0076 44 N2 2px 0.0143 0.1323 0.0568 0.1397 0.0498 0.6370 -0.5670 -0.1632 0.3455 -0.2728 45 N2 2px -0.0136 1.3152 0.9333 -0.5550 -0.1057 -1.1911 1.0755 -0.2854 -0.0745 -0.1599 46 N2 2pz 0.1197 0.0050 0.0926 -0.0914 -0.0948 -0.5006 0.2787 -0.1323 -0.3265 -0.3475 47 N2 2pz 1.1710 0.9898 0.9700 0.1650 -0.8646 1.0292 -0.4499 -0.1466 0.1016 0.2515 Orbital 31 32 33 Energy 1.2819 1.2939 1.2987 1 FE 1s 0.0010 -0.0708 0.0026 2 FE 1s 0.0022 -0.1619 0.0060 3 FE 1s 0.0039 -0.2710 0.0104 4 FE 1s -0.0187 1.2169 -0.0442 5 FE 1s -0.0527 3.3037 -0.1297 6 FE 1s -0.0107 0.8359 -0.0341 7 FE 2px -0.0026 -0.0002 -0.0042 8 FE 2px -0.0200 -0.0014 -0.0321 9 FE 2px 0.0295 0.0029 0.0599 10 FE 2px -0.0386 -0.0117 -0.2178 11 FE 2px -0.5523 -0.0256 -0.4586 12 FE 2pz 0.0000 -0.0009 0.0000 13 FE 2pz 0.0000 -0.0077 0.0003 14 FE 2pz -0.0022 0.1509 -0.0058 15 FE 2pz 0.0314 -2.0075 0.0742 16 FE 2pz 0.0238 -1.7074 0.0683 17 FE 3d0 0.0064 -0.4052 0.0154 18 FE 3d0 -0.0179 1.1297 -0.0428 19 FE 3d0 0.0214 -1.5751 0.0638 20 FE 3d1+ -0.1621 -0.0025 -0.0144 21 FE 3d1+ 0.4674 0.0116 0.1459 22 FE 3d1+ -1.7184 -0.0085 0.2991 23 FE 3d2+ -0.1426 0.0009 0.0599 24 FE 3d2+ 0.3057 -0.0067 -0.2480 25 FE 3d2+ -1.9745 -0.0200 0.1474 26 FE 4f0 -0.0006 0.0090 -0.0008 27 FE 4f1+ 0.0023 0.0003 -0.0028 28 FE 4f2+ 0.0008 -0.0006 -0.0009 29 FE 4f3+ 0.0010 -0.0063 0.0007 30 O1 2pz -0.0736 0.1727 -0.1472 31 O1 2pz 0.1761 -0.4356 0.3488 32 O1 2pz 0.6798 -0.0744 -0.5294 33 O23 2pz 0.0667 0.3680 0.1268 34 O23 2pz -0.1579 -0.9227 -0.2971 35 O23 2pz -0.6744 -0.1091 0.5373 36 N1 1s 0.0117 0.0326 0.0147 37 N1 2px -1.0472 0.2323 -1.3996 38 N1 2px 1.6343 -0.3681 1.4078 39 N1 2py 1.0337 0.5408 0.1116 40 N1 2py -1.3500 -0.7894 0.0274 41 N1 2pz -0.6237 -1.1870 0.6724 42 N1 2pz 0.8821 1.8860 -0.5795 43 N2 1s -0.0124 0.0151 -0.0166 44 N2 2px 0.3822 -0.3197 -0.5655 45 N2 2px -0.3700 0.4683 0.6742 46 N2 2pz 0.6460 -0.6180 -0.5983 47 N2 2pz -0.9184 0.9560 0.4647 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1141 -0.7862 -0.7728 -1.0523 -0.9928 -0.1374 -0.0342 -0.0004 0.0113 0.0836 1 FE 2py 0.1581 0.0195 -0.0035 0.0004 -0.0024 -0.0025 -0.0010 -0.0029 0.0000 0.0141 2 FE 2py 1.0488 0.1397 -0.0247 0.0031 -0.0174 -0.0184 -0.0075 -0.0212 -0.0002 0.1030 3 FE 2py 0.5510 0.0621 -0.0443 0.0032 0.0097 -0.0127 -0.0324 0.0294 0.0003 0.0978 4 FE 2py 0.0008 -0.1843 -0.1103 -0.0062 0.0885 0.1934 0.6285 -0.6355 -0.0076 -2.3749 5 FE 2py -0.0015 -0.1933 0.3936 -0.0040 -0.1003 4.1409 2.3740 -2.0285 -0.0238 -0.8662 6 FE 3d2- 0.0007 0.0693 0.1017 -1.0174 0.7621 -0.0079 -0.0848 -0.0171 0.0002 -0.0027 7 FE 3d2- 0.0002 0.0253 0.0995 -0.2727 0.1815 0.0194 -0.0286 -0.0090 0.0001 -0.0026 8 FE 3d2- 0.0023 0.0674 -0.0100 0.0203 -0.0242 -0.4689 -0.2290 0.3640 0.0035 0.3067 9 FE 3d1- 0.0014 0.0472 0.1211 0.7511 1.0303 -0.0477 0.0507 -0.0062 -0.0003 0.0075 10 FE 3d1- 0.0016 0.0051 0.1297 0.2129 0.2628 -0.0027 0.0427 -0.0002 -0.0002 0.0010 11 FE 3d1- 0.0025 -0.1117 0.4229 -0.0208 -0.1956 -0.6891 -0.5149 0.2124 0.0034 -0.0730 12 FE 4f3- -0.0014 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- -0.0012 -0.0029 -0.0005 -0.0005 0.0009 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0012 0.0007 0.0005 0.0001 -0.0001 -0.0001 -0.0010 -0.0018 0.0000 -0.0002 15 O23 2pz -0.0066 0.7210 0.3611 0.0449 -0.1716 0.1016 -0.0798 0.1561 0.0017 0.0916 16 O23 2pz -0.0062 0.6186 0.2387 0.0442 -0.1678 0.1271 -0.0849 0.2164 0.0026 0.2459 17 O23 2pz -0.0018 -0.0564 0.3632 -0.0133 -0.1248 0.9590 1.2900 -1.7866 -0.0220 -4.2528 18 N1 1s 0.0026 -0.0793 0.1812 -0.0011 -0.0351 -0.0201 0.0098 -0.0217 -0.0004 0.0359 19 N1 2px -0.0019 0.2075 -0.4497 -0.0037 0.1005 -0.0916 0.2461 0.1055 -0.4463 0.1058 20 N1 2px -0.0027 0.1674 -0.4266 0.0031 0.1315 -0.2784 0.7991 0.2675 -1.4979 0.1996 21 N1 2py -0.0031 0.3408 -0.7746 0.0059 0.1762 0.0054 -0.0761 0.4097 0.2610 -0.1965 22 N1 2py -0.0049 0.4392 -0.9551 0.0094 0.2990 -0.3042 -0.1384 1.2034 0.8728 -1.2993 23 N1 2pz -0.0027 0.2925 -0.6396 0.0108 0.1432 -0.0229 -0.2867 -0.3350 -0.0006 0.1301 24 N1 2pz -0.0035 0.3253 -0.7824 0.0116 0.2509 -0.1641 -0.7622 -1.1025 -0.0027 0.3279 25 N2 2py 0.0001 -0.0091 0.0018 0.0061 0.0012 0.0823 -0.2543 0.1187 -0.2562 -0.1892 26 N2 2py -0.0003 0.0753 -0.1089 0.0021 0.0358 0.0903 -0.7714 0.3874 -0.8601 -0.8198 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1357 0.2645 0.3408 0.7411 0.9684 1.2072 1.2529 1.2815 1.2988 1 FE 2py 0.0223 0.0093 0.0333 -0.0261 -0.0060 -0.0046 0.0000 -0.0027 0.0041 2 FE 2py 0.1635 0.0687 0.2459 -0.1969 -0.0457 -0.0352 -0.0002 -0.0206 0.0316 3 FE 2py 0.1011 0.0826 0.2174 0.1124 0.0078 0.0795 0.0004 0.0303 -0.0595 4 FE 2py -1.6762 -1.6464 -4.5124 -0.8370 0.4753 -0.4659 -0.0007 -0.0377 0.2203 5 FE 2py 2.5058 -0.8894 -1.8472 1.2144 -0.0741 0.3829 -0.0064 -0.5643 0.4475 6 FE 3d2- 0.0580 -0.1372 0.0161 0.1399 -0.7348 -0.3154 0.0008 0.1348 0.0617 7 FE 3d2- 0.0074 -0.1711 0.0002 -0.4863 1.6433 0.7131 -0.0012 -0.2994 -0.2543 8 FE 3d2- -1.0618 5.0001 0.3288 -0.0570 -2.0250 0.0785 0.0145 1.9648 0.1842 9 FE 3d1- 0.0826 0.1162 -0.0076 0.2348 0.3420 -0.7279 -0.0015 -0.1516 0.0132 10 FE 3d1- -0.0490 0.0729 -0.0929 -0.8036 -0.7755 1.6882 0.0047 0.4579 -0.1395 11 FE 3d1- -0.0637 -3.0706 4.6770 1.6187 1.3141 -0.5753 -0.0125 -1.7059 -0.3326 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0013 -0.0009 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0002 0.0050 -0.0003 -0.0011 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0022 0.0091 0.0000 0.0022 0.0021 15 O23 2pz -0.2089 -0.1417 -0.2756 0.1075 -0.1463 -0.3554 0.0016 0.1294 -0.2421 16 O23 2pz -0.4914 -0.3755 -0.8863 0.0867 0.0578 -0.3896 -0.0043 -0.3026 0.5720 17 O23 2pz 1.9173 -3.7999 -0.5412 0.9375 1.3104 -0.0500 -0.0050 -1.1516 -0.9448 18 N1 1s 0.1601 -0.0089 -0.1370 -0.2188 -0.0016 -0.0441 0.0003 0.0218 -0.0272 19 N1 2px -0.0357 -0.1405 -0.0109 0.7135 0.2752 0.2890 -1.3936 1.0526 -0.1188 20 N1 2px -0.6093 -2.3899 0.4117 -0.7365 0.5890 -0.1603 0.9885 -1.3653 -0.0181 21 N1 2py 0.0347 -0.0333 -0.1213 0.8586 0.1540 0.5307 0.8051 0.1235 1.2403 22 N1 2py -0.6655 -0.4881 0.0821 -1.9473 0.2466 -0.0630 -0.5696 0.0913 -1.3881 23 N1 2pz -0.1720 0.1606 -0.1795 0.8648 -0.2303 0.5591 -0.0030 -1.0882 -1.1020 24 N1 2pz -1.8960 1.6840 -1.4603 -1.7810 -0.2639 -0.1685 0.0081 1.5529 0.9029 25 N2 2py 0.0477 0.1050 -0.0513 -0.1887 -0.1617 0.0160 -0.8190 -0.8315 0.7121 26 N2 2py 0.1930 1.8252 -0.3155 -0.3357 -0.3865 0.1067 0.5891 1.2151 -0.6707 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 8 22u 22 0ud 00 -0.087319 0.007625 20 2u2 22 u0d 00 -0.090665 0.008220 21 2u2 22 0ud 00 -0.056812 0.003228 35 u22 22 002 00 0.084080 0.007069 48 222 2u 00d 0u 0.083435 0.006961 54 222 u2 00d u0 0.081515 0.006645 110 22u 20 0ud 02 0.078103 0.006100 158 2u2 20 u0d 02 0.081100 0.006577 159 2u2 20 0ud 02 0.050822 0.002583 209 u22 20 002 02 -0.075370 0.005681 236 22u du 0ud du 0.062104 0.003857 284 2u2 du u0d du 0.063347 0.004013 392 22u ud 0ud ud 0.064421 0.004150 440 2u2 ud u0d ud 0.066475 0.004419 491 u22 ud 002 ud -0.054873 0.003011 521 22u 02 0ud 20 0.077824 0.006057 569 2u2 02 u0d 20 0.080781 0.006526 570 2u2 02 0ud 20 0.050595 0.002560 620 u22 02 002 20 -0.074987 0.005623 655 2u0 22 2ud 00 0.051428 0.002645 656 2u0 22 u2d 00 -0.092966 0.008643 709 u20 22 022 00 -0.064191 0.004120 753 20u 22 2ud 00 -0.091217 0.008320 754 20u 22 u2d 00 -0.055363 0.003065 905 uud 22 022 00 -0.051593 0.002662 951 u02 22 202 00 -0.065551 0.004297 953 u02 22 ud2 00 -0.050816 0.002582 1086 222 u0 00d u2 -0.083427 0.006960 1117 222 0u 00d 2u -0.085057 0.007235 1129 222 0u 00u 2d -0.050820 0.002583 1158 220 2u 02d 0u 0.063662 0.004053 1204 2ud 2u 02d 0u 0.056040 0.003140 1293 202 2u 20d 0u 0.064849 0.004205 1446 2uu 2d uud 0d -0.092924 0.008635 1494 u2u 2d 0u2 0d -0.056665 0.003211 1539 uu2 2d u02 0d -0.058367 0.003407 1555 220 u2 02d u0 0.062213 0.003870 1601 2ud u2 02d u0 0.054737 0.002996 1690 202 u2 20d u0 0.063354 0.004014 1840 2uu d2 uud d0 -0.093830 0.008804 1888 u2u d2 0u2 d0 -0.057543 0.003311 1933 uu2 d2 u02 d0 -0.059268 0.003513 2263 22u 00 0ud 22 -0.091239 0.008324 2311 2u2 00 u0d 22 -0.094726 0.008973 2312 2u2 00 0ud 22 -0.059358 0.003523 2362 u22 00 002 22 0.088205 0.007780 2398 2u0 20 u2d 02 0.083138 0.006912 2451 u20 20 022 02 0.057524 0.003309 2495 20u 20 2ud 02 0.081582 0.006656 2693 u02 20 202 02 0.058749 0.003451 2769 2u0 du u2d du 0.064981 0.004223 2866 20u du 2ud du 0.064892 0.004211 3170 2u0 ud u2d ud 0.068151 0.004645 3267 20u ud 2ud ud 0.067262 0.004524 3569 uuu dd uu2 dd 0.068762 0.004728 3593 2u0 02 u2d 20 0.082852 0.006864 3646 u20 02 022 20 0.057264 0.003279 3690 20u 02 2ud 20 0.081267 0.006604 3888 u02 02 202 20 0.058442 0.003415 3980 u00 22 222 00 0.090111 0.008120 4161 220 u0 02d u2 -0.063648 0.004051 4207 2ud u0 02d u2 -0.056033 0.003140 4296 202 u0 20d u2 -0.064836 0.004204 4446 2uu d0 uud d2 0.096005 0.009217 4494 u2u d0 0u2 d2 0.058966 0.003477 4539 uu2 d0 u02 d2 0.060738 0.003689 4555 220 0u 02d 2u -0.064912 0.004214 4598 2ud 0u 20d 2u 0.050958 0.002597 4601 2ud 0u 02d 2u -0.057120 0.003263 4690 202 0u 20d 2u -0.066095 0.004369 4823 200 2u 22d 0u 0.088897 0.007903 4834 200 2u 22u 0d 0.052558 0.002762 5119 2uu 0d uud 2d 0.094724 0.008973 5167 u2u 0d 0u2 2d 0.057788 0.003340 5212 uu2 0d u02 2d 0.059509 0.003541 5250 uu0 2d u22 0d 0.059776 0.003573 5295 u0u 2d 2u2 0d 0.059282 0.003514 5369 200 u2 22d u0 0.086858 0.007544 5372 200 u2 22u d0 0.051048 0.002606 5650 uu0 d2 u22 d0 0.060719 0.003687 5695 u0u d2 2u2 d0 0.060195 0.003623 6390 2u0 00 2ud 22 0.053717 0.002886 6391 2u0 00 u2d 22 -0.097126 0.009434 6408 u20 00 022 22 -0.067325 0.004533 6416 20u 00 2ud 22 -0.095284 0.009079 6417 20u 00 u2d 22 -0.057834 0.003345 6460 uud 00 022 22 -0.054024 0.002919 6470 u02 00 202 22 -0.068727 0.004723 6472 u02 00 ud2 22 -0.053206 0.002831 6490 u00 20 222 02 -0.080731 0.006518 6567 u00 ud 222 ud -0.058752 0.003452 6604 u00 02 222 20 -0.080341 0.006455 6649 200 u0 22d u2 -0.088874 0.007899 6652 200 u0 22u d2 -0.052720 0.002779 6726 uu0 d0 u22 d2 -0.062202 0.003869 6737 u0u d0 2u2 d2 -0.061674 0.003804 6751 200 0u 22d 2u -0.090621 0.008212 6754 200 0u 22u 2d -0.054070 0.002924 6840 uu0 0d u22 2d -0.060954 0.003715 6851 u0u 0d 2u2 2d -0.060432 0.003652 6938 u00 00 222 22 0.094447 0.008920 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.23 0.63 Integral section 0.00 0.00 Orbital transfm. 2.45 2.58 3-part. density 295.60 296.17 Integral section 0.23 0.38 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .29E+07 .66E+07 .63E+07 .55E+07 CPU sec: 116.3 107.4 115.6 108.4 447.6 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .97E+06 .91E+05 .14E+06 .15E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 5.5 5.4 .19E+04 5.3 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .66E+07 .43E+07 .61E+07 .43E+07 CPU sec: 105.5 96.9 99.2 91.6 393.1 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .44E+06 .39E+05 .33E+05 .19E+05 CPU sec: 0.4 0.2 0.4 0.3 1.2 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 2.5 1.1 1.7 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 2.5 1.1 1.7 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .33E+05 .28E+05 .56E+04 .62E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 3.0 3.0 3.7 3.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.7 1.1 1.4 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.7 1.1 1.4 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 222.2 204.6 215.1 200.2 842.1 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.013674-0.048495-0.060997-0.219607-0.128187-0.103956-0.176743-0.585031-1.309343 0.010813 2 0.013489-0.048710-0.061277-0.219235-0.128410-0.104221-0.176863-0.585270-1.310495 0.002076 3 0.013476-0.048713-0.061302-0.219221-0.128392-0.104242-0.176876-0.585258-1.310528 0.000811 4 0.013492-0.048696-0.061287-0.219246-0.128385-0.104238-0.176866-0.585245-1.310472 0.000100 5 0.013492-0.048696-0.061288-0.219246-0.128384-0.104239-0.176866-0.585244-1.310472 0.000028 6 0.013492-0.048694-0.061288-0.219248-0.128383-0.104239-0.176866-0.585243-1.310470 0.000045 7 0.013492-0.048695-0.061288-0.219247-0.128384-0.104239-0.176866-0.585244-1.310471 0.000001 8 0.013492-0.048695-0.061288-0.219247-0.128384-0.104239-0.176866-0.585244-1.310471 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00376932 0.00291593 0.00354655 0.00326013 0.01349193 VJTIP -0.00003349 -0.00007465 -0.00008709 -0.00005133 -0.00024656 VJTIM -0.00698706 -0.01740647 -0.00679810 -0.01725687 -0.04844849 ATVX -0.02716315 -0.00819135 -0.01767886 -0.00825481 -0.06128817 AIVX -0.04743694 -0.03966565 -0.09268158 -0.03946278 -0.21924695 VJAIP -0.02011897 -0.01646165 -0.01944492 -0.01483298 -0.07085851 VJAIM -0.01645432 -0.01354414 -0.01545426 -0.01207258 -0.05752531 BVATP -0.00728112 -0.00251614 -0.00689364 -0.00249358 -0.01918447 BVATM -0.01680713 -0.02568472 -0.01687595 -0.02568679 -0.08505460 BJATP -0.02670195 -0.01478067 -0.02620504 -0.01465935 -0.08234701 BJATM -0.03096266 -0.01632792 -0.03090190 -0.01632668 -0.09451917 BJAIP -0.16340766 -0.09369811 -0.09049044 -0.04972562 -0.39732183 BJAIM -0.03389352 -0.04755669 -0.05441868 -0.05205305 -0.18792193 Summed: -0.39347866 -0.29299222 -0.37438391 -0.24961629 -1.31047109 Reference energy: -303.5340123923 E2 (Non-variational): -1.3104710857 Shift correction: -0.0157145042 E2 (Variational): -1.3261855898 Total energy: -304.8601979821 Residual norm: 0.0000000481 Reference weight: 0.72480 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1655272438 One Inactive Excited: -0.3826212001 Two Inactive Excited: -0.7623226417 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.006 -0.23321030 0.00003196 0.00002125 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.22847529 -0.00001378 -0.00000470 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.21519063 0.00000253 0.00000670 0.00000000 VJTU 1 Mu1.0004 In1.006 -0.20916416 0.00004520 0.00005424 0.00000000 VJTU 1 Mu1.0005 In1.006 -0.20437240 -0.00001701 -0.00001095 0.00000000 VJTU 1 Mu1.0006 In1.006 -0.20136860 -0.00000718 -0.00000635 0.00000000 VJTU 1 Mu1.0007 In1.006 -0.19895532 -0.00002523 -0.00002968 0.00000000 VJTU 1 Mu1.0008 In1.006 -0.19405805 0.00004227 0.00005895 0.00000000 VJTU 1 Mu1.0009 In1.006 -0.19209126 0.00007054 0.00007240 0.00000001 VJTU 1 Mu1.0010 In1.006 -0.18752406 -0.00005864 -0.00006833 0.00000000 VJTU 1 Mu1.0011 In1.006 -0.18544954 0.00005614 0.00006590 0.00000000 VJTU 1 Mu1.0012 In1.006 -0.18169655 -0.00011756 -0.00013427 0.00000002 VJTU 1 Mu1.0013 In1.006 -0.18021091 0.00022424 0.00020342 0.00000005 VJTU 1 Mu1.0014 In1.006 -0.17698729 0.00001158 -0.00000247 0.00000000 VJTU 1 Mu1.0015 In1.006 -0.17354188 -0.00015381 -0.00015434 0.00000002 VJTU 1 Mu1.0016 In1.006 -0.16779540 0.00004316 0.00003738 0.00000000 VJTU 1 Mu1.0017 In1.006 -0.16647232 -0.00012569 -0.00011987 0.00000002 VJTU 1 Mu1.0018 In1.006 -0.16576459 -0.00011363 -0.00011193 0.00000001 VJTU 1 Mu1.0019 In1.006 -0.16377773 0.00009374 0.00009731 0.00000001 VJTU 1 Mu1.0020 In1.006 -0.16320569 0.00021493 0.00019405 0.00000004 VJTU 1 Mu1.0021 In1.006 -0.16036623 -0.00002867 -0.00001067 0.00000000 VJTU 1 Mu1.0022 In1.006 -0.15875189 -0.00010037 -0.00009035 0.00000001 VJTU 1 Mu1.0023 In1.006 -0.15734836 -0.00005349 -0.00004210 0.00000000 VJTU 1 Mu1.0024 In1.006 -0.15450922 -0.00008939 -0.00008246 0.00000001 VJTU 1 Mu1.0025 In1.006 -0.15105664 -0.00009518 -0.00008049 0.00000001 VJTU 1 Mu1.0026 In1.006 -0.14954188 -0.00007900 -0.00006172 0.00000000 VJTU 1 Mu1.0027 In1.006 -0.14842606 -0.00015226 -0.00012433 0.00000002 VJTU 1 Mu1.0028 In1.006 -0.14592399 -0.00011277 -0.00008420 0.00000001 VJTU 1 Mu1.0029 In1.006 -0.14474460 0.00010924 0.00009476 0.00000001 VJTU 1 Mu1.0030 In1.006 -0.14358932 0.00006702 0.00006194 0.00000000 VJTU 1 Mu1.0031 In1.006 -0.14316428 0.00010112 0.00009574 0.00000001 VJTU 1 Mu1.0032 In1.006 -0.14235860 -0.00006789 -0.00004919 0.00000000 VJTU 1 Mu1.0033 In1.006 -0.14085024 0.00006895 0.00003643 0.00000000 VJTU 1 Mu1.0034 In1.006 -0.13994183 0.00000755 0.00000458 0.00000000 VJTU 1 Mu1.0035 In1.006 -0.13733817 -0.00010385 -0.00007532 0.00000001 VJTU 1 Mu1.0036 In1.006 -0.13666484 -0.00002392 -0.00001746 0.00000000 VJTU 1 Mu1.0037 In1.006 -0.13570221 0.00002317 -0.00000768 0.00000000 VJTU 1 Mu1.0038 In1.006 -0.13477534 0.00005153 0.00005900 0.00000000 VJTU 1 Mu1.0039 In1.006 -0.13416833 -0.00000075 0.00000619 0.00000000 VJTU 1 Mu1.0040 In1.006 -0.13268219 0.00001866 -0.00000237 0.00000000 VJTU 1 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0.00140716 0.00000196 VJTU 2 Mu2.0056 In2.004 -0.28520156 0.00125227 0.00139204 0.00000174 VJTU 2 Mu2.0057 In2.004 -0.28428690 0.00236406 0.00271854 0.00000643 VJTU 2 Mu2.0058 In2.004 -0.28328843 0.00038030 0.00048622 0.00000018 VJTU 2 Mu2.0059 In2.004 -0.28208053 -0.00086691 -0.00111764 0.00000097 VJTU 2 Mu2.0060 In2.004 -0.28092203 0.00058852 0.00081130 0.00000048 VJTU 2 Mu2.0061 In2.004 -0.27747766 0.00231746 0.00278532 0.00000645 VJTU 2 Mu2.0062 In2.004 -0.27724337 0.00216792 0.00230085 0.00000499 VJTU 2 Mu2.0063 In2.004 -0.27694394 0.00032353 -0.00063807 -0.00000021 VJTU 2 Mu2.0064 In2.004 -0.27498628 -0.00046749 0.00005834 -0.00000003 VJTU 2 Mu2.0065 In2.004 -0.27328974 -0.00233437 -0.00231568 0.00000541 VJTU 2 Mu2.0066 In2.004 -0.27295346 -0.00394753 -0.00457108 0.00001804 VJTU 2 Mu2.0067 In2.004 -0.27231443 -0.00871498 -0.01037395 0.00009041 VJTU 2 Mu2.0068 In2.004 -0.26993305 -0.00164064 -0.00202974 0.00000333 VJTU 2 Mu2.0069 In2.004 -0.26969291 0.00000982 0.00010047 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Mu2.0084 In2.004 -0.25592703 -0.00008485 -0.00029704 0.00000003 VJTU 2 Mu2.0085 In2.004 -0.25520013 0.00061669 0.00068655 0.00000042 VJTU 2 Mu2.0086 In2.004 -0.25410010 0.00175532 0.00202190 0.00000355 VJTU 2 Mu2.0087 In2.004 -0.25388770 0.00012883 0.00023396 0.00000003 VJTU 2 Mu2.0088 In2.004 -0.25338942 0.00047194 0.00028799 0.00000014 VJTU 2 Mu2.0089 In2.004 -0.25249571 -0.00120393 -0.00131275 0.00000158 VJTU 2 Mu2.0090 In2.004 -0.25215508 0.00080429 0.00112614 0.00000091 VJTU 2 Mu2.0091 In2.004 -0.25195339 -0.00174392 -0.00201163 0.00000351 VJTU 2 Mu2.0092 In2.004 -0.25172836 -0.00104240 -0.00145227 0.00000151 VJTU 2 Mu2.0093 In2.004 -0.25097862 -0.00071611 -0.00036904 0.00000026 VJTU 2 Mu2.0094 In2.004 -0.25077813 0.00028538 0.00034580 0.00000010 VJTU 2 Mu2.0095 In2.004 -0.25020061 0.00201846 0.00209811 0.00000423 VJTU 2 Mu2.0096 In2.004 -0.24972437 0.00073332 0.00067767 0.00000050 VJTU 2 Mu2.0097 In2.004 -0.24881156 0.00182084 0.00186555 0.00000340 VJTU 2 Mu2.0098 In2.004 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0.00000011 VJTU 2 Mu2.0127 In2.004 -0.22770419 0.00114799 0.00118320 0.00000136 VJTU 2 Mu2.0128 In2.004 -0.22702933 0.00086795 0.00085694 0.00000074 VJTU 2 Mu2.0129 In2.004 -0.22595021 0.00006372 -0.00044617 -0.00000003 VJTU 2 Mu2.0130 In2.004 -0.22483502 -0.00304965 -0.00314300 0.00000959 VJTU 2 Mu2.0131 In2.004 -0.22370542 -0.00387697 -0.00447073 0.00001733 VJTU 2 Mu2.0132 In2.004 -0.22326423 0.00057748 0.00060038 0.00000035 VJTU 2 Mu2.0133 In2.004 -0.22253734 -0.00400585 -0.00443938 0.00001778 VJTU 2 Mu2.0134 In2.004 -0.22200097 0.00408011 0.00441460 0.00001801 VJTU 2 Mu2.0135 In2.004 -0.22067739 0.00032168 0.00158484 0.00000051 VJTU 2 Mu2.0136 In2.004 -0.22035732 0.00557863 0.00687229 0.00003834 VJTU 2 Mu2.0137 In2.004 -0.22000073 -0.00236700 -0.00147424 0.00000349 VJTU 2 Mu2.0138 In2.004 -0.21916046 0.00058238 0.00083652 0.00000049 VJTU 2 Mu2.0139 In2.004 -0.21807408 -0.00215510 -0.00233939 0.00000504 VJTU 2 Mu2.0140 In2.004 -0.21771049 0.00362063 0.00328830 0.00001191 VJTU 2 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0.00002392 0.00002684 0.00000000 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.36963217 0.00005520 0.00004670 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.36309582 -0.00005657 -0.00008655 0.00000000 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.31485212 -0.00049227 -0.00043005 0.00000021 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.31146259 -0.00032772 -0.00024378 0.00000008 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.27171044 0.00173110 0.00146808 0.00000254 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.26494038 0.00073954 0.00066486 0.00000049 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.47829690 0.00007859 0.00009247 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.47347639 -0.00016600 -0.00016393 0.00000003 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.46009933 0.00188786 0.00208624 0.00000394 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.45356298 0.00101769 0.00130429 0.00000133 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.40531928 0.00000655 0.00001724 0.00000000 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.40192975 -0.00004336 -0.00000864 0.00000000 VJTIM 1 Mu1.0007 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In3.006 -0.38756983 -0.00224752 -0.00153273 0.00000344 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.47830737 0.00161467 0.00163897 0.00000265 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47348687 -0.00073418 -0.00075745 0.00000056 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.46010980 0.00006558 0.00008447 0.00000001 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.45357345 0.00018120 0.00019952 0.00000004 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.40532975 0.00003902 0.00004918 0.00000000 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.40194022 -0.00002752 0.00001020 0.00000000 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.36218807 0.00000464 0.00000205 0.00000000 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.35541801 -0.00018424 -0.00023363 0.00000004 VJTIM 2 Mu2.0001 In2.002 In1.008 0.28191338 -0.00001597 0.00002505 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.28721224 -0.00000885 0.00001730 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.25484491 0.00034823 -0.00040073 -0.00000014 VJTIM 2 Mu2.0002 In2.002 In1.009 0.26014377 0.00016248 -0.00019689 -0.00000003 VJTIM 2 Mu2.0003 In2.002 In1.009 0.29823190 -0.00033408 0.00041075 -0.00000014 VJTIM 2 Mu2.0001 In2.002 In1.010 0.20754336 0.00030425 -0.00030843 -0.00000009 VJTIM 2 Mu2.0002 In2.002 In1.010 0.21284222 0.00009842 -0.00008636 -0.00000001 VJTIM 2 Mu2.0003 In2.002 In1.010 0.25093035 -0.00024214 0.00017574 -0.00000004 VJTIM 2 Mu2.0004 In2.002 In1.010 0.25754817 -0.00007904 0.00009414 -0.00000001 VJTIM 2 Mu2.0005 In2.002 In1.010 0.26250756 0.00221796 -0.00256428 -0.00000569 VJTIM 2 Mu2.0006 In2.002 In1.010 0.26712654 -0.00070959 0.00079193 -0.00000056 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.20048122 -0.00002789 -0.00002080 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.19518237 -0.00002342 -0.00001728 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.15709424 0.00034137 0.00026961 0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.15047642 -0.00019470 -0.00013602 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.14551703 0.00042711 0.00031708 0.00000014 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.14089805 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Mu2.0007 In2.003 In1.007 -0.16356058 -0.00000563 -0.00000709 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.16315207 -0.00547777 -0.00444304 0.00002434 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.15956882 0.00002874 0.00002501 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.15724504 -0.00487608 -0.00408372 0.00001991 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.10882881 0.00007240 0.00004850 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.10486476 0.00004919 0.00003216 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.34579728 0.00001668 0.00002694 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.34049842 0.00002223 0.00002849 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.30241029 -0.00005723 -0.00012542 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.29579247 0.00012429 0.00012905 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.29083308 -0.00005695 -0.00011155 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.28621411 0.00011420 0.00011702 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.24785700 -0.00025543 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Mu2.0009 In2.003 In1.010 -0.31823526 0.00005865 0.00006018 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.31591148 0.00300299 0.00362321 0.00001088 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.26749525 0.00016914 0.00017218 0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.26353120 0.00007524 0.00007165 0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.004 0.27072856 0.00001131 -0.00000612 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.27602741 -0.00000424 -0.00000081 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.25269707 0.00038194 -0.00046412 -0.00000018 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25799593 0.00020000 -0.00023841 -0.00000005 VJTIM 2 Mu2.0003 In2.004 In1.005 0.29608406 -0.00135051 0.00153325 -0.00000207 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31315693 0.00005809 0.00006766 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.30785807 0.00002310 0.00002520 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.26976994 -0.00071731 -0.00080350 0.00000058 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.26315213 0.00011131 0.00011417 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.25819273 -0.00090726 -0.00101791 0.00000092 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.25357376 0.00007904 0.00007472 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.21521665 -0.00121942 -0.00101115 0.00000123 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.21480815 0.00009327 0.00010001 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.21122489 0.00081453 0.00036430 0.00000030 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.20890112 0.00002057 0.00001909 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.16048488 -0.00139346 -0.00095341 0.00000133 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.15652083 -0.00070072 -0.00020067 0.00000014 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37417656 0.00049492 0.00070190 0.00000035 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.36887770 -0.00021451 -0.00011907 0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.33078957 0.00420413 0.00454171 0.00001909 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.32417176 -0.00289724 -0.00328450 0.00000952 VJTIM 2 Mu2.0005 In2.004 In1.007 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VJTIM 2 Mu2.0006 In2.004 In1.008 -0.39888981 -0.00003151 -0.00003072 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.36053271 0.00028008 0.00025104 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.36012420 -0.00002093 -0.00002835 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.35654095 -0.00022473 -0.00016815 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.35421717 0.00000270 0.00000627 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.30580093 0.00022607 0.00019465 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.30183689 0.00000590 -0.00005428 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48554146 -0.00148724 -0.00164355 0.00000244 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.48024260 -0.00186410 -0.00207525 0.00000387 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.44215447 0.00184274 0.00176782 0.00000326 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43553665 -0.00137021 -0.00145599 0.00000200 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43057726 -0.00285135 -0.00321848 0.00000918 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.42595828 0.00202917 0.00227367 0.00000461 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.38760118 0.00002339 0.00003535 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38719267 -0.00288759 -0.00285567 0.00000825 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.38360942 -0.00000779 -0.00001581 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.38128564 -0.00131525 -0.00148040 0.00000195 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.33286941 0.00006211 0.00009167 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.32890536 0.00003617 0.00004737 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53284300 -0.00182142 -0.00221268 0.00000403 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.52754414 -0.00176755 -0.00202207 0.00000357 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.48945601 -0.00100992 -0.00107818 0.00000109 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.48283820 0.00154017 0.00179976 0.00000277 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.47787881 -0.00341468 -0.00426930 0.00001458 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.47325983 0.00151918 0.00182087 0.00000277 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.43490273 -0.00001987 -0.00005415 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.43449422 0.00299277 0.00329826 0.00000987 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.43091096 0.00006457 0.00006530 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.42858719 0.00189801 0.00228473 0.00000434 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.38017095 0.00002177 0.00003982 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.37620691 0.00008112 0.00008393 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.004 0.22207490 -0.00001228 0.00000275 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.22737376 0.00000085 -0.00000321 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.26546189 0.00043590 -0.00041087 -0.00000018 VJTIM 2 Mu2.0004 In2.005 In1.004 0.27207970 0.00001711 -0.00002666 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.004 0.27703909 0.00066504 -0.00066783 -0.00000044 VJTIM 2 Mu2.0006 In2.005 In1.004 0.28165807 0.00002269 -0.00003096 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.005 0.20404341 -0.00037490 0.00040478 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-0.26346180 -0.00020881 -0.00023487 0.00000005 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.25987855 -0.00079514 -0.00028533 0.00000023 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.25755477 -0.00004654 -0.00004345 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.20913854 -0.00125435 -0.00100910 0.00000127 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.20517449 -0.00066995 -0.00020621 0.00000014 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42283022 -0.00072660 -0.00099313 0.00000072 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.41753136 0.00027999 0.00020075 0.00000006 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.37944323 -0.00568295 -0.00624019 0.00003546 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.37282541 0.00296527 0.00354447 0.00001051 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.36786602 0.00167179 0.00202995 0.00000339 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.36324704 0.00005135 -0.00001542 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.32488994 -0.00068004 -0.00074562 0.00000051 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.32448143 -0.00367828 -0.00391081 0.00001439 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.32089818 0.00012018 0.00013831 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.31857440 -0.00231996 -0.00276350 0.00000641 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.27015817 0.00025523 0.00027664 0.00000007 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.26619412 0.00010170 0.00010931 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.50712664 0.00000431 0.00001953 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.50182778 -0.00000007 -0.00000193 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.46373965 -0.00047289 -0.00047071 0.00000022 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.45712184 0.00002356 0.00000829 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.45216244 -0.00059150 -0.00064832 0.00000038 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.44754347 0.00000072 -0.00000929 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.40918636 -0.00007978 -0.00005851 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.40877786 0.00009423 0.00011437 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.40519460 0.00004984 -0.00001707 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.40287082 0.00002043 0.00002419 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.35445459 0.00024371 0.00022975 0.00000006 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.35049054 0.00004229 -0.00001216 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53419511 0.00197065 0.00218068 0.00000430 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.52889625 0.00197032 0.00219817 0.00000433 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.49080812 -0.00255214 -0.00259156 0.00000661 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.48419031 0.00120184 0.00137858 0.00000166 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.47923092 -0.00117039 -0.00133270 0.00000156 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.47461194 0.00151339 0.00176736 0.00000267 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.43625484 -0.00002989 -0.00007771 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.43584633 -0.00232235 -0.00232608 0.00000540 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43226308 0.00008916 0.00009982 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.42993930 -0.00119557 -0.00139013 0.00000166 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.38152306 0.00008227 0.00012782 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.37755902 0.00010330 0.00011882 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58149666 0.00145438 0.00207757 0.00000302 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.57619780 0.00152124 0.00175616 0.00000267 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.53810967 0.00090813 0.00113123 0.00000103 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.53149185 -0.00142348 -0.00177152 0.00000252 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.52653246 -0.00086069 -0.00131358 0.00000113 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.52191349 0.00113160 0.00142564 0.00000161 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.48355638 -0.00000373 0.00000315 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.48314788 0.00146500 0.00160964 0.00000236 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.47956462 -0.00001741 -0.00002414 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.47724084 0.00134190 0.00169760 0.00000228 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.42882461 -0.00000720 -0.00001355 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.42486056 -0.00000422 -0.00000751 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.004 0.19086299 -0.00013269 0.00008858 -0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.004 0.19616185 -0.00000859 0.00001745 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.23424998 0.00095096 -0.00089859 -0.00000085 VJTIM 2 Mu2.0004 In2.006 In1.004 0.24086780 -0.00003370 0.00003623 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.004 0.24582719 -0.00123762 0.00123322 -0.00000153 VJTIM 2 Mu2.0006 In2.006 In1.004 0.25044616 -0.00005606 0.00005401 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.004 0.28880327 0.00000365 -0.00000403 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.004 0.28921177 0.00035950 -0.00037387 -0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.004 0.29279503 -0.00000124 0.00000086 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.004 0.29511881 0.00002989 -0.00003089 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.005 0.17283151 -0.00005156 0.00003073 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.17813036 -0.00000521 0.00000597 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.21621849 0.00073252 -0.00065236 -0.00000048 VJTIM 2 Mu2.0004 In2.006 In1.005 0.22283631 -0.00001381 0.00001480 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.005 0.22779570 0.00076280 -0.00071526 -0.00000055 VJTIM 2 Mu2.0006 In2.006 In1.005 0.23241468 0.00003393 -0.00003260 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.005 0.27077178 0.00009167 -0.00010210 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.005 0.27118029 -0.00008447 0.00009015 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.005 0.27476354 -0.00005216 0.00004873 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.005 0.27708732 -0.00000214 0.00000123 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.39302249 0.00034238 0.00038617 0.00000013 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.38772363 -0.00016552 -0.00017384 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.34963550 0.00212150 0.00231376 0.00000491 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.34301769 -0.00018561 -0.00016776 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.33805830 -0.00249779 -0.00285388 0.00000713 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.33343932 0.00001542 -0.00001189 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.29508222 0.00003760 0.00003594 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.29467371 0.00084870 0.00089591 0.00000076 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.29109046 -0.00001191 -0.00000626 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.28876668 0.00017646 0.00018234 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.24035044 -0.00001862 -0.00001842 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.23638640 -0.00000420 -0.00000096 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.45404212 0.00011900 0.00009168 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.44874326 0.00002846 0.00002021 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.41065513 -0.00171243 -0.00182107 0.00000312 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.40403732 0.00017478 0.00016216 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.39907793 -0.00192970 -0.00215428 0.00000416 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.39445895 0.00005205 0.00002746 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.35610185 -0.00099292 -0.00108946 0.00000108 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.35569334 0.00021946 0.00026769 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.35211009 0.00008138 0.00008989 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.34978631 0.00002658 0.00002764 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.30137007 0.00012703 0.00012818 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.29740603 0.00001346 0.00001502 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.53833854 0.00027285 0.00017004 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.53303969 -0.00002028 0.00001214 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.49495156 -0.00068943 -0.00075531 0.00000052 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.48833374 0.00004422 0.00003375 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.48337435 0.00087220 0.00099421 0.00000087 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.47875537 0.00001881 0.00003531 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.44039827 -0.00001198 -0.00001235 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.43998976 -0.00021800 -0.00023210 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.43640651 0.00000200 0.00000128 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.43408273 -0.00000772 -0.00000475 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.38566650 0.00000406 0.00000421 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.38170245 -0.00000029 -0.00000090 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.56540702 0.00000652 0.00002643 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.56010816 0.00002346 0.00002471 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.52202003 -0.00014715 -0.00012180 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.51540222 0.00003673 0.00002888 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.51044282 -0.00012900 -0.00012125 0.00000002 VJTIM 2 Mu2.0006 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0.00130246 0.00000188 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.36618179 -0.00009337 -0.00010917 0.00000001 VJTIM 2 Mu2.0012 In4.003 In3.005 -0.36221774 0.00011688 0.00015408 0.00000002 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.53107402 -0.00069377 -0.00087634 0.00000061 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.52577516 -0.00098494 -0.00093848 0.00000092 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.48768703 0.00186767 0.00215685 0.00000403 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.48106922 -0.00211720 -0.00192079 0.00000407 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.47610983 -0.00322319 -0.00375205 0.00001209 VJTIM 2 Mu2.0006 In4.003 In3.006 -0.47149085 0.00318426 0.00311202 0.00000991 VJTIM 2 Mu2.0007 In4.003 In3.006 -0.43313375 0.00002755 0.00003185 0.00000000 VJTIM 2 Mu2.0008 In4.003 In3.006 -0.43272524 -0.00899198 -0.01007617 0.00009060 VJTIM 2 Mu2.0009 In4.003 In3.006 -0.42914199 0.00001998 0.00001600 0.00000000 VJTIM 2 Mu2.0010 In4.003 In3.006 -0.42681821 -0.00623292 -0.00612781 0.00003819 VJTIM 2 Mu2.0011 In4.003 In3.006 -0.37840197 0.00018425 0.00021035 0.00000004 VJTIM 2 Mu2.0012 In4.003 In3.006 -0.37443793 0.00010393 0.00012351 0.00000001 VJTIM 2 Mu2.0001 In4.003 In3.007 -0.55101613 0.00004123 0.00003795 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.007 -0.54571727 0.00003032 0.00002300 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.007 -0.50762914 -0.00023661 -0.00021448 0.00000005 VJTIM 2 Mu2.0004 In4.003 In3.007 -0.50101132 0.00006440 0.00001668 0.00000000 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.49605193 -0.00009655 -0.00005909 0.00000001 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.49143296 -0.00009763 -0.00011477 0.00000001 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.45307585 0.00057113 0.00040450 0.00000023 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.45266735 0.00025698 0.00025858 0.00000007 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.44908409 -0.00047120 -0.00010821 0.00000005 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.44676031 0.00014980 0.00009972 0.00000001 VJTIM 2 Mu2.0011 In4.003 In3.007 -0.39834408 0.00421570 0.00327640 0.00001381 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0.00002503 0.00000992 0.00000000 VJTIM 3 Mu3.0013 In3.004 In1.006 -0.07281179 0.00002261 0.00001047 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.007 -0.30481329 -0.00004417 -0.00001964 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.007 -0.27534992 0.00001843 -0.00000621 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.007 -0.25613393 -0.00005749 -0.00007544 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.007 -0.25188500 0.00056615 0.00054907 0.00000031 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.24100398 0.00032297 0.00035016 0.00000011 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.23286893 0.00057058 0.00053706 0.00000031 VJTIM 3 Mu3.0007 In3.004 In1.007 -0.22207896 0.00018104 0.00018874 0.00000003 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.19535518 0.00054851 0.00052450 0.00000029 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.18667126 0.00044753 0.00041347 0.00000019 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.18205966 0.00033608 0.00031604 0.00000011 VJTIM 3 Mu3.0011 In3.004 In1.007 -0.17829804 0.00011855 0.00009248 0.00000001 VJTIM 3 Mu3.0012 In3.004 In1.007 -0.13789350 0.00102410 0.00071284 0.00000073 VJTIM 3 Mu3.0013 In3.004 In1.007 -0.13383142 0.00263022 0.00178249 0.00000469 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.38910972 -0.00002847 -0.00000694 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.35964634 -0.00004650 -0.00003393 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.34043035 0.00016489 0.00018560 0.00000003 VJTIM 3 Mu3.0004 In3.004 In1.008 -0.33618142 -0.00015658 -0.00019007 0.00000003 VJTIM 3 Mu3.0005 In3.004 In1.008 -0.32530040 0.00003110 0.00004006 0.00000000 VJTIM 3 Mu3.0006 In3.004 In1.008 -0.31716535 0.00019338 0.00023156 0.00000004 VJTIM 3 Mu3.0007 In3.004 In1.008 -0.30637538 0.00020669 0.00024077 0.00000005 VJTIM 3 Mu3.0008 In3.004 In1.008 -0.27965160 -0.00023974 -0.00027544 0.00000007 VJTIM 3 Mu3.0009 In3.004 In1.008 -0.27096768 0.00020387 0.00022955 0.00000005 VJTIM 3 Mu3.0010 In3.004 In1.008 -0.26635608 0.00000593 0.00000480 0.00000000 VJTIM 3 Mu3.0011 In3.004 In1.008 -0.26259446 -0.00000010 0.00000079 0.00000000 VJTIM 3 Mu3.0012 In3.004 In1.008 -0.22218993 -0.00000680 -0.00000548 0.00000000 VJTIM 3 Mu3.0013 In3.004 In1.008 -0.21812784 -0.00000322 -0.00000210 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.009 -0.41617819 -0.00016452 -0.00021615 0.00000004 VJTIM 3 Mu3.0002 In3.004 In1.009 -0.38671482 0.00029866 0.00038343 0.00000011 VJTIM 3 Mu3.0003 In3.004 In1.009 -0.36749882 0.00013819 0.00015428 0.00000002 VJTIM 3 Mu3.0004 In3.004 In1.009 -0.36324989 0.00046747 0.00049778 0.00000023 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.35236888 -0.00022373 -0.00027014 0.00000006 VJTIM 3 Mu3.0006 In3.004 In1.009 -0.34423383 0.00057992 0.00064665 0.00000038 VJTIM 3 Mu3.0007 In3.004 In1.009 -0.33344386 -0.00012479 -0.00015265 0.00000002 VJTIM 3 Mu3.0008 In3.004 In1.009 -0.30672007 0.00006451 0.00006594 0.00000000 VJTIM 3 Mu3.0009 In3.004 In1.009 -0.29803616 0.00008682 0.00009578 0.00000001 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.29342456 -0.00058895 -0.00066672 0.00000039 VJTIM 3 Mu3.0011 In3.004 In1.009 -0.28966294 0.00139587 0.00132095 0.00000184 VJTIM 3 Mu3.0012 In3.004 In1.009 -0.24925840 0.00037011 0.00031509 0.00000012 VJTIM 3 Mu3.0013 In3.004 In1.009 -0.24519632 0.00072604 0.00058521 0.00000042 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.46347973 -0.00027409 -0.00028429 0.00000008 VJTIM 3 Mu3.0002 In3.004 In1.010 -0.43401636 0.00047052 0.00052835 0.00000025 VJTIM 3 Mu3.0003 In3.004 In1.010 -0.41480037 0.00016547 0.00017217 0.00000003 VJTIM 3 Mu3.0004 In3.004 In1.010 -0.41055144 0.00059755 0.00063963 0.00000038 VJTIM 3 Mu3.0005 In3.004 In1.010 -0.39967042 -0.00023798 -0.00025878 0.00000006 VJTIM 3 Mu3.0006 In3.004 In1.010 -0.39153537 0.00081653 0.00093817 0.00000077 VJTIM 3 Mu3.0007 In3.004 In1.010 -0.38074540 -0.00013131 -0.00015071 0.00000002 VJTIM 3 Mu3.0008 In3.004 In1.010 -0.35402162 0.00020541 0.00023541 0.00000005 VJTIM 3 Mu3.0009 In3.004 In1.010 -0.34533770 0.00021466 0.00025220 0.00000005 VJTIM 3 Mu3.0010 In3.004 In1.010 -0.34072610 -0.00075042 -0.00094102 0.00000071 VJTIM 3 Mu3.0011 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0.00032025 0.00028808 0.00000009 VJTIM 3 Mu3.0003 In3.006 In1.009 -0.47018617 0.00007623 0.00011541 0.00000001 VJTIM 3 Mu3.0004 In3.006 In1.009 -0.46593724 0.00037342 0.00039203 0.00000015 VJTIM 3 Mu3.0005 In3.006 In1.009 -0.45505622 -0.00002291 0.00009069 0.00000000 VJTIM 3 Mu3.0006 In3.006 In1.009 -0.44692117 0.00362014 0.00440443 0.00001594 VJTIM 3 Mu3.0007 In3.006 In1.009 -0.43613120 -0.00040590 -0.00023903 0.00000010 VJTIM 3 Mu3.0008 In3.006 In1.009 -0.40940742 0.00000769 0.00002314 0.00000000 VJTIM 3 Mu3.0009 In3.006 In1.009 -0.40072350 -0.00084696 -0.00044620 0.00000038 VJTIM 3 Mu3.0010 In3.006 In1.009 -0.39611190 -0.00030698 -0.00038005 0.00000012 VJTIM 3 Mu3.0011 In3.006 In1.009 -0.39235028 0.00022008 0.00023283 0.00000005 VJTIM 3 Mu3.0012 In3.006 In1.009 -0.35194574 -0.00001517 -0.00002550 0.00000000 VJTIM 3 Mu3.0013 In3.006 In1.009 -0.34788366 -0.00003043 -0.00007005 0.00000000 VJTIM 3 Mu3.0001 In3.006 In1.010 -0.56616708 -0.00026408 -0.00023422 0.00000006 VJTIM 3 Mu3.0002 In3.006 In1.010 -0.53670371 0.00077448 0.00098190 0.00000076 VJTIM 3 Mu3.0003 In3.006 In1.010 -0.51748771 0.00007688 -0.00002403 0.00000000 VJTIM 3 Mu3.0004 In3.006 In1.010 -0.51323878 0.00064991 0.00070378 0.00000046 VJTIM 3 Mu3.0005 In3.006 In1.010 -0.50235777 0.00008690 -0.00011374 -0.00000001 VJTIM 3 Mu3.0006 In3.006 In1.010 -0.49422272 0.00794299 0.00977546 0.00007765 VJTIM 3 Mu3.0007 In3.006 In1.010 -0.48343275 -0.00060764 -0.00100408 0.00000061 VJTIM 3 Mu3.0008 In3.006 In1.010 -0.45670896 0.00006976 0.00006591 0.00000000 VJTIM 3 Mu3.0009 In3.006 In1.010 -0.44802505 -0.00041369 -0.00089789 0.00000037 VJTIM 3 Mu3.0010 In3.006 In1.010 -0.44341345 -0.00049919 -0.00058608 0.00000029 VJTIM 3 Mu3.0011 In3.006 In1.010 -0.43965183 0.00028343 0.00032014 0.00000009 VJTIM 3 Mu3.0012 In3.006 In1.010 -0.39924729 -0.00013556 -0.00016804 0.00000002 VJTIM 3 Mu3.0013 In3.006 In1.010 -0.39518521 -0.00006660 -0.00003706 0.00000000 VJTIM 3 Mu3.0001 In3.007 In1.004 0.21746237 -0.00003025 0.00003239 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.004 0.24692575 -0.00003913 0.00005244 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.004 0.26614174 -0.00032227 0.00031207 -0.00000010 VJTIM 3 Mu3.0004 In3.007 In1.004 0.27039067 0.00043388 -0.00043165 -0.00000019 VJTIM 3 Mu3.0005 In3.007 In1.004 0.28127168 -0.00006811 0.00007752 -0.00000001 VJTIM 3 Mu3.0006 In3.007 In1.004 0.28940674 -0.00054636 0.00058083 -0.00000032 VJTIM 3 Mu3.0001 In3.007 In1.005 0.19943089 -0.00010444 0.00009719 -0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.005 0.22889426 0.00018073 -0.00018339 -0.00000003 VJTIM 3 Mu3.0003 In3.007 In1.005 0.24811025 0.00010539 -0.00010217 -0.00000001 VJTIM 3 Mu3.0004 In3.007 In1.005 0.25235918 -0.00017541 0.00015169 -0.00000003 VJTIM 3 Mu3.0005 In3.007 In1.005 0.26324020 -0.00039508 0.00039842 -0.00000016 VJTIM 3 Mu3.0006 In3.007 In1.005 0.27137525 -0.00029157 0.00028574 -0.00000008 VJTIM 3 Mu3.0007 In3.007 In1.005 0.28216522 -0.00022709 0.00023888 -0.00000005 VJTIM 3 Mu3.0001 In3.007 In1.006 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0.00000001 VJTIM 3 Mu3.0001 In3.007 In1.007 -0.42744274 -0.00006082 -0.00001813 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.007 -0.39797937 0.00004480 0.00001088 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.007 -0.37876337 -0.00013056 -0.00016642 0.00000002 VJTIM 3 Mu3.0004 In3.007 In1.007 -0.37451445 0.00084016 0.00081928 0.00000069 VJTIM 3 Mu3.0005 In3.007 In1.007 -0.36363343 0.00062223 0.00072104 0.00000045 VJTIM 3 Mu3.0006 In3.007 In1.007 -0.35549838 0.00117020 0.00124420 0.00000146 VJTIM 3 Mu3.0007 In3.007 In1.007 -0.34470841 0.00035853 0.00041903 0.00000015 VJTIM 3 Mu3.0008 In3.007 In1.007 -0.31798463 0.00101117 0.00120622 0.00000122 VJTIM 3 Mu3.0009 In3.007 In1.007 -0.30930071 0.00086784 0.00100009 0.00000087 VJTIM 3 Mu3.0010 In3.007 In1.007 -0.30468911 0.00075084 0.00091611 0.00000069 VJTIM 3 Mu3.0011 In3.007 In1.007 -0.30092749 0.00035053 0.00027294 0.00000010 VJTIM 3 Mu3.0012 In3.007 In1.007 -0.26052295 0.00237777 0.00198112 0.00000471 VJTIM 3 Mu3.0013 In3.007 In1.007 -0.25646087 0.00555047 0.00537398 0.00002983 VJTIM 3 Mu3.0001 In3.007 In1.008 -0.51173917 -0.00004916 -0.00000917 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.008 -0.48227579 -0.00008661 -0.00005773 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.008 -0.46305980 0.00029987 0.00031129 0.00000009 VJTIM 3 Mu3.0004 In3.007 In1.008 -0.45881087 -0.00029092 -0.00033430 0.00000010 VJTIM 3 Mu3.0005 In3.007 In1.008 -0.44792985 0.00006634 0.00008432 0.00000001 VJTIM 3 Mu3.0006 In3.007 In1.008 -0.43979480 0.00038598 0.00045820 0.00000018 VJTIM 3 Mu3.0007 In3.007 In1.008 -0.42900483 0.00039493 0.00045585 0.00000018 VJTIM 3 Mu3.0008 In3.007 In1.008 -0.40228105 -0.00048863 -0.00060868 0.00000030 VJTIM 3 Mu3.0009 In3.007 In1.008 -0.39359713 0.00044991 0.00056074 0.00000025 VJTIM 3 Mu3.0010 In3.007 In1.008 -0.38898553 0.00000576 0.00000520 0.00000000 VJTIM 3 Mu3.0011 In3.007 In1.008 -0.38522391 0.00001017 0.00001368 0.00000000 VJTIM 3 Mu3.0012 In3.007 In1.008 -0.34481938 0.00000605 0.00000890 0.00000000 VJTIM 3 Mu3.0013 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0.00000051 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.42438867 0.00026665 0.00037588 0.00000010 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.39766489 -0.00004578 -0.00028523 0.00000001 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.38898097 -0.00012684 -0.00014526 0.00000002 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.38436937 0.00050155 0.00059838 0.00000030 VJTIM 3 Mu3.0011 In4.002 In2.004 -0.38060775 -0.00037091 -0.00041706 0.00000015 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.34020322 0.00011662 0.00011997 0.00000001 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.33614113 0.00016781 0.00019635 0.00000003 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.55577666 -0.00015219 -0.00003368 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.52631329 0.00060945 0.00067486 0.00000041 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.50709729 0.00029051 0.00027905 0.00000008 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.50284837 0.00321813 0.00357274 0.00001150 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.49196735 -0.00033050 -0.00032418 0.00000011 VJTIM 3 Mu3.0006 In4.002 In2.005 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VJTIM 3 Mu3.0011 In4.003 In2.006 -0.47382791 -0.00057843 -0.00064632 0.00000037 VJTIM 3 Mu3.0012 In4.003 In2.006 -0.43342337 0.00008873 0.00010780 0.00000001 VJTIM 3 Mu3.0013 In4.003 In2.006 -0.42936128 0.00017678 0.00020314 0.00000004 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.29143795 -0.00007732 -0.00007905 0.00000001 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.28966667 0.00006094 0.00002990 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.24761814 -0.00060019 -0.00059028 0.00000035 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.24541570 0.00005432 0.00008378 0.00000000 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.23688281 0.00063814 0.00062774 0.00000040 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.23496392 0.00042153 0.00045168 0.00000019 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.19631674 0.00029077 0.00024850 0.00000007 VJTIM 4 Mu4.0008 In3.004 In2.003 -0.19325887 -0.00033845 -0.00031636 0.00000011 VJTIM 4 Mu4.0009 In3.004 In2.003 -0.19294467 0.00009268 0.00004306 0.00000000 VJTIM 4 Mu4.0010 In3.004 In2.003 -0.19054582 -0.00063477 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0.00000001 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.30011824 -0.00063054 -0.00048687 0.00000031 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.48397921 0.00154082 0.00154410 0.00000238 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.48220794 0.00001817 0.00002903 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.006 -0.44015940 0.00061316 0.00061770 0.00000038 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.43795696 0.00077594 0.00085634 0.00000066 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.42942408 0.00130468 0.00146709 0.00000191 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.42750518 -0.00056509 -0.00066500 0.00000038 VJTIM 4 Mu4.0007 In3.004 In2.006 -0.38885801 -0.00000722 -0.00000927 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.006 -0.38580014 -0.00051804 -0.00057628 0.00000030 VJTIM 4 Mu4.0009 In3.004 In2.006 -0.38548594 0.00001101 0.00000977 0.00000000 VJTIM 4 Mu4.0010 In3.004 In2.006 -0.38308709 0.00013733 0.00014110 0.00000002 VJTIM 4 Mu4.0011 In3.004 In2.006 -0.33284117 0.00000000 -0.00000047 0.00000000 VJTIM 4 Mu4.0012 In3.004 In2.006 -0.33133015 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0.00387731 0.00001322 VJTIM 4 Mu4.0006 In3.006 In2.003 -0.33765126 0.00116764 0.00106305 0.00000124 VJTIM 4 Mu4.0007 In3.006 In2.003 -0.29900408 0.00013313 0.00013044 0.00000002 VJTIM 4 Mu4.0008 In3.006 In2.003 -0.29594621 0.00772736 0.00848984 0.00006560 VJTIM 4 Mu4.0009 In3.006 In2.003 -0.29563202 -0.00021147 -0.00021742 0.00000005 VJTIM 4 Mu4.0010 In3.006 In2.003 -0.29323317 -0.00323325 -0.00305414 0.00000987 VJTIM 4 Mu4.0011 In3.006 In2.003 -0.24298724 -0.00051426 -0.00054026 0.00000028 VJTIM 4 Mu4.0012 In3.006 In2.003 -0.24147623 -0.00090134 -0.00094540 0.00000085 VJTIM 4 Mu4.0001 In3.006 In2.004 -0.50680100 0.00244099 0.00261103 0.00000637 VJTIM 4 Mu4.0002 In3.006 In2.004 -0.50502972 -0.00016123 -0.00001704 0.00000000 VJTIM 4 Mu4.0003 In3.006 In2.004 -0.46298119 0.00468673 0.00498916 0.00002338 VJTIM 4 Mu4.0004 In3.006 In2.004 -0.46077875 0.00107628 0.00089585 0.00000096 VJTIM 4 Mu4.0005 In3.006 In2.004 -0.45224586 0.00270191 0.00295945 0.00000800 VJTIM 4 Mu4.0006 In3.006 In2.004 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4 Mu4.0007 In3.006 In2.005 -0.46033344 -0.00028357 -0.00030152 0.00000009 VJTIM 4 Mu4.0008 In3.006 In2.005 -0.45727558 0.00450104 0.00501533 0.00002257 VJTIM 4 Mu4.0009 In3.006 In2.005 -0.45696138 -0.00004400 -0.00002763 0.00000000 VJTIM 4 Mu4.0010 In3.006 In2.005 -0.45456253 -0.00178949 -0.00158824 0.00000284 VJTIM 4 Mu4.0011 In3.006 In2.005 -0.40431660 0.00006987 0.00008991 0.00000001 VJTIM 4 Mu4.0012 In3.006 In2.005 -0.40280559 -0.00004128 -0.00007004 0.00000000 VJTIM 4 Mu4.0001 In3.006 In2.006 -0.58666656 -0.00001433 -0.00001721 0.00000000 VJTIM 4 Mu4.0002 In3.006 In2.006 -0.58489528 0.00073316 0.00067370 0.00000049 VJTIM 4 Mu4.0003 In3.006 In2.006 -0.54284675 -0.00054414 -0.00052919 0.00000029 VJTIM 4 Mu4.0004 In3.006 In2.006 -0.54064431 -0.00031914 -0.00031591 0.00000010 VJTIM 4 Mu4.0005 In3.006 In2.006 -0.53211142 0.00082245 0.00087324 0.00000072 VJTIM 4 Mu4.0006 In3.006 In2.006 -0.53019253 -0.00023671 -0.00027270 0.00000006 VJTIM 4 Mu4.0007 In3.006 In2.006 -0.49154535 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In3.007 In2.003 -0.41229612 0.00006694 0.00001414 0.00000000 VJTIM 4 Mu4.0003 In3.007 In2.003 -0.37024759 -0.00087059 -0.00087066 0.00000076 VJTIM 4 Mu4.0004 In3.007 In2.003 -0.36804515 0.00020329 0.00027122 0.00000006 VJTIM 4 Mu4.0005 In3.007 In2.003 -0.35951226 0.00079374 0.00082340 0.00000065 VJTIM 4 Mu4.0006 In3.007 In2.003 -0.35759337 0.00072863 0.00086442 0.00000063 VJTIM 4 Mu4.0007 In3.007 In2.003 -0.31894619 0.00062560 0.00059861 0.00000037 VJTIM 4 Mu4.0008 In3.007 In2.003 -0.31588832 -0.00087067 -0.00100639 0.00000088 VJTIM 4 Mu4.0009 In3.007 In2.003 -0.31557412 0.00009589 0.00003548 0.00000000 VJTIM 4 Mu4.0010 In3.007 In2.003 -0.31317527 -0.00109581 -0.00134669 0.00000148 VJTIM 4 Mu4.0011 In3.007 In2.003 -0.26292935 -0.00175846 -0.00134292 0.00000236 VJTIM 4 Mu4.0012 In3.007 In2.003 -0.26141833 -0.00546872 -0.00521016 0.00002849 VJTIM 4 Mu4.0001 In3.007 In2.004 -0.52674310 -0.00014824 -0.00015159 0.00000002 VJTIM 4 Mu4.0002 In3.007 In2.004 -0.52497183 0.00060157 0.00068464 0.00000041 VJTIM 4 Mu4.0003 In3.007 In2.004 -0.48292329 -0.00090087 -0.00095761 0.00000086 VJTIM 4 Mu4.0004 In3.007 In2.004 -0.48072085 -0.00055085 -0.00061806 0.00000034 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.47218797 0.00104010 0.00119589 0.00000124 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.47026907 -0.00028311 -0.00035263 0.00000010 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.43162189 -0.00089872 -0.00067718 0.00000061 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.42856402 -0.00034881 -0.00037786 0.00000013 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.42824983 -0.00199754 -0.00152981 0.00000306 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.42585098 -0.00002833 -0.00007735 0.00000000 VJTIM 4 Mu4.0011 In3.007 In2.004 -0.37560505 -0.00110692 -0.00076568 0.00000085 VJTIM 4 Mu4.0012 In3.007 In2.004 -0.37409404 -0.00247683 -0.00196638 0.00000487 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.57539676 0.00016310 0.00014501 0.00000002 VJTIM 4 Mu4.0002 In3.007 In2.005 -0.57362548 -0.00104796 -0.00099071 0.00000104 VJTIM 4 Mu4.0003 In3.007 In2.005 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Mu4.0004 In3.007 In2.006 -0.56058641 0.00144086 0.00151305 0.00000218 VJTIM 4 Mu4.0005 In3.007 In2.006 -0.55205353 0.00214014 0.00234504 0.00000502 VJTIM 4 Mu4.0006 In3.007 In2.006 -0.55013463 -0.00106808 -0.00119212 0.00000127 VJTIM 4 Mu4.0007 In3.007 In2.006 -0.51148745 0.00003748 0.00003166 0.00000000 VJTIM 4 Mu4.0008 In3.007 In2.006 -0.50842959 -0.00070030 -0.00076279 0.00000053 VJTIM 4 Mu4.0009 In3.007 In2.006 -0.50811539 0.00005739 0.00004948 0.00000000 VJTIM 4 Mu4.0010 In3.007 In2.006 -0.50571654 0.00014371 0.00013297 0.00000002 VJTIM 4 Mu4.0011 In3.007 In2.006 -0.45547062 -0.00000433 -0.00000576 0.00000000 VJTIM 4 Mu4.0012 In3.007 In2.006 -0.45395960 -0.00000704 -0.00000325 0.00000000 VJTIM 4 Mu4.0001 In4.002 In1.004 0.26329079 -0.00001574 0.00001607 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.004 0.26506206 -0.00014806 0.00011276 -0.00000002 VJTIM 4 Mu4.0001 In4.002 In1.005 0.24525930 -0.00007937 0.00009660 -0.00000001 VJTIM 4 Mu4.0002 In4.002 In1.005 0.24703058 0.00007036 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VJTIM 4 Mu4.0012 In4.002 In1.009 -0.34033016 -0.00007805 -0.00007524 0.00000001 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.54028077 -0.00333201 -0.00370171 0.00001233 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.53850949 -0.00054653 -0.00068703 0.00000038 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.49646096 0.00086538 0.00109735 0.00000095 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.49425852 -0.00015417 -0.00007265 0.00000001 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.48572563 -0.00482106 -0.00578473 0.00002789 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.48380674 0.00058616 0.00062305 0.00000037 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.44515956 0.00065027 0.00067974 0.00000044 VJTIM 4 Mu4.0008 In4.002 In1.010 -0.44210169 0.00262633 0.00306191 0.00000804 VJTIM 4 Mu4.0009 In4.002 In1.010 -0.44178749 0.00027883 0.00025381 0.00000007 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.43938864 -0.00145092 -0.00185053 0.00000268 VJTIM 4 Mu4.0011 In4.002 In1.010 -0.38914272 -0.00019041 -0.00023200 0.00000004 VJTIM 4 Mu4.0012 In4.002 In1.010 -0.38763170 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-0.00000181 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.26419123 0.00011739 -0.00015648 -0.00000002 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.29753381 0.00000003 -0.00000008 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.29868099 0.00001649 -0.00001855 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29773176 -0.00009726 0.00010154 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27005819 -0.00002444 0.00003677 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.28904991 0.00013384 -0.00018431 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25783800 -0.00001413 0.00000802 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.28981224 0.00025893 -0.00033953 -0.00000009 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26910781 -0.00043643 0.00051202 -0.00000022 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23789590 -0.00000334 0.00000388 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29204487 -0.00000527 0.00000685 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26987014 0.00072334 -0.00093188 -0.00000067 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28273952 0.00001076 -0.00001449 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29086921 -0.00015373 0.00020890 -0.00000003 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28921472 -0.00023258 0.00030778 -0.00000007 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27271031 -0.00009481 0.00012446 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28879994 -0.00007131 0.00008457 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24149840 -0.00007309 0.00008815 -0.00000001 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29564737 -0.00012467 0.00015376 -0.00000002 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28293504 0.00007478 -0.00007832 -0.00000001 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28048020 0.00007444 -0.00007355 -0.00000001 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24926829 -0.00008502 0.00011644 -0.00000001 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29311044 0.00035685 -0.00046028 -0.00000016 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24445678 -0.00030952 0.00035123 -0.00000011 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28767246 -0.00001126 0.00001741 0.00000000 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27643102 0.00063620 -0.00077613 -0.00000049 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28930040 0.00036811 -0.00044312 -0.00000016 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27879767 -0.00064545 0.00079868 -0.00000052 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.29277378 0.00033464 -0.00037030 -0.00000012 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.29189440 -0.00151970 0.00189393 -0.00000288 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27853981 -0.00064477 0.00080761 -0.00000052 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26310518 -0.00000091 -0.00000317 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29507942 -0.00001084 0.00001580 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.27919482 -0.00028743 0.00037397 -0.00000011 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23189327 -0.00024525 0.00027670 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28653395 0.00005275 -0.00006559 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26386751 -0.00054501 0.00067282 -0.00000037 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27673690 0.00027328 -0.00032858 -0.00000009 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29358571 -0.00014193 0.00019844 -0.00000003 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26145070 -0.00054120 0.00065902 -0.00000036 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.27637719 -0.00124168 0.00156081 -0.00000194 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.005 0.29536891 0.00028821 -0.00038313 -0.00000011 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.26415700 0.00054984 -0.00069386 -0.00000038 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27542681 -0.00028048 0.00031005 -0.00000009 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24421490 -0.00002935 0.00003503 0.00000000 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.29885558 -0.00000007 -0.00000008 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28565154 -0.00161256 0.00203934 -0.00000329 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29718821 -0.00028870 0.00038257 -0.00000011 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28635937 -0.00009379 0.00010392 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28547998 0.00004417 -0.00005754 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.27212539 0.00001825 -0.00001786 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28470488 -0.00146730 0.00182202 -0.00000267 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25396649 0.00000674 -0.00000828 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29804918 0.00000987 -0.00001332 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29540313 -0.00001655 0.00001987 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29773176 0.00001629 -0.00001994 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27005819 -0.00004233 0.00005692 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.28904991 0.00000976 -0.00001381 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25783800 0.00001607 -0.00001759 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.28981224 -0.00038978 0.00052040 -0.00000020 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26910781 -0.00008914 0.00010043 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23789590 -0.00000322 0.00000376 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29204487 0.00000199 -0.00000250 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26987014 -0.00108001 0.00135442 -0.00000146 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28273952 -0.00000458 0.00000630 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29086921 -0.00001050 0.00001821 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28921472 0.00035604 -0.00048068 -0.00000017 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27271031 -0.00000386 0.00000529 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28879994 0.00001521 -0.00002525 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24149840 -0.00000588 0.00000679 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29564737 -0.00001064 0.00001432 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28293504 -0.00001511 0.00001888 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28048020 -0.00001017 0.00001213 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9919 1.9912 1.9899 1.9890 1.9852 1.9848 1.9767 1.9763 1.9745 1 FE 1s 0.5828 -0.0990 0.0006 0.1080 -0.0014 -0.0012 -0.1200 -0.0152 -0.1075 -0.0017 2 FE 1s 1.0296 -0.1888 0.0012 0.1981 -0.0026 -0.0023 -0.2191 -0.0310 -0.2199 -0.0036 3 FE 1s 0.6659 -0.1220 0.0005 0.1769 -0.0021 -0.0025 -0.2370 -0.0216 -0.1522 -0.0024 4 FE 1s 0.0719 0.1568 -0.0016 -0.0973 0.0011 -0.0006 0.0542 0.0294 0.2144 0.0027 5 FE 1s -0.0118 -0.0203 0.0004 -0.0067 0.0001 0.0008 0.0146 -0.0075 -0.0571 -0.0008 6 FE 1s 0.0065 -0.0084 0.0002 -0.0159 0.0001 0.0004 0.0444 0.0007 0.0043 0.0001 7 FE 2px 0.0000 0.0003 0.0598 0.0011 0.1117 -0.0932 0.0009 -0.0120 0.0013 0.0233 8 FE 2px 0.0001 0.0018 0.3921 0.0073 0.7386 -0.6246 0.0057 -0.0822 0.0089 0.1602 9 FE 2px 0.0001 0.0011 0.2151 0.0037 0.3636 -0.3543 0.0032 -0.0229 0.0022 0.0700 10 FE 2px 0.0000 0.0008 0.0680 0.0006 0.0508 0.1104 -0.0019 0.0194 -0.0014 -0.0580 11 FE 2px 0.0001 0.0001 0.0363 0.0006 0.1550 0.2552 -0.0030 -0.0659 0.0089 -0.0037 12 FE 2pz 0.0000 -0.0732 0.0019 -0.1149 0.0001 -0.0008 -0.0727 0.0053 0.0382 0.0005 13 FE 2pz 0.0001 -0.4812 0.0129 -0.7609 0.0006 -0.0055 -0.4891 0.0362 0.2617 0.0036 14 FE 2pz -0.0073 -0.2599 0.0068 -0.3825 0.0002 -0.0035 -0.2990 0.0166 0.1195 0.0017 15 FE 2pz 0.0191 -0.0964 0.0016 -0.0835 0.0005 0.0021 0.2567 -0.0114 -0.0805 -0.0009 16 FE 2pz 0.0267 -0.0099 0.0005 -0.0734 0.0008 0.0018 0.1697 0.0012 0.0116 0.0000 17 FE 3d0 0.0081 0.0110 -0.0002 -0.0009 -0.0014 -0.0027 0.0034 0.0081 0.0567 -0.0019 18 FE 3d0 0.0086 0.0076 -0.0001 -0.0043 -0.0005 -0.0010 0.0175 0.0041 0.0292 -0.0008 19 FE 3d0 0.0043 0.0012 0.0002 -0.0223 -0.0001 0.0004 0.0186 -0.0004 -0.0053 -0.0006 20 FE 3d1+ 0.0001 -0.0006 -0.0350 -0.0001 0.0510 0.0660 -0.0010 -0.1070 0.0124 0.1126 21 FE 3d1+ 0.0002 -0.0007 -0.0223 0.0004 0.0627 0.0831 -0.0017 -0.0701 0.0079 0.0552 22 FE 3d1+ -0.0001 0.0000 0.0237 0.0006 0.0997 0.1673 -0.0021 -0.0549 0.0067 0.0268 23 FE 3d2+ 0.0000 0.0003 0.0117 0.0001 -0.0347 -0.0380 0.0003 -0.0978 0.0149 -0.0608 24 FE 3d2+ 0.0001 0.0001 0.0064 0.0001 -0.0402 -0.0510 0.0003 -0.0581 0.0086 -0.0350 25 FE 3d2+ -0.0001 0.0000 -0.0172 -0.0002 -0.1135 -0.1892 0.0018 0.0486 -0.0058 -0.0489 26 FE 4f0 -0.0003 0.0000 0.0001 -0.0016 0.0007 0.0010 -0.0016 -0.0002 0.0003 0.0001 27 FE 4f1+ -0.0001 0.0003 0.0005 0.0006 -0.0017 0.0016 -0.0004 0.0012 -0.0002 -0.0034 28 FE 4f2+ 0.0001 -0.0002 -0.0019 -0.0004 -0.0001 -0.0011 0.0008 0.0032 -0.0005 0.0032 29 FE 4f3+ 0.0001 0.0013 0.0000 -0.0002 0.0001 -0.0001 -0.0009 0.0002 0.0008 0.0000 30 H1 1s 0.0003 0.0413 0.0667 -0.0477 -0.0661 -0.0025 -0.0103 -0.0366 -0.1308 0.1946 31 H1 1s 0.0006 -0.0098 0.0163 -0.0195 0.0419 0.0904 0.0333 -0.0282 -0.0531 0.0842 32 H2 1s 0.0006 0.0788 -0.0670 -0.0954 0.0668 0.0012 -0.0211 -0.0173 -0.2596 -0.2019 33 H2 1s 0.0010 -0.0205 -0.0153 -0.0395 -0.0418 -0.0895 0.0703 0.0062 -0.1110 -0.0874 34 O1 1s -0.0316 -0.2166 -0.3185 0.1200 0.1663 -0.0293 0.0559 0.0243 -0.0025 0.0421 35 O1 1s 0.0366 0.2510 0.3884 -0.1373 -0.1494 0.1064 -0.0636 -0.0697 0.0212 -0.0906 36 O1 2px -0.0159 -0.0216 -0.0134 -0.0401 -0.0525 -0.0122 0.0024 -0.0721 -0.2676 0.3967 37 O1 2px -0.0159 -0.0200 -0.0347 -0.0213 -0.0545 -0.0500 -0.0177 -0.0507 -0.2129 0.3287 38 O1 2px 0.0003 0.0204 -0.0135 -0.0028 -0.0841 -0.1229 -0.0279 0.0134 -0.0151 0.0581 39 O23 1s -0.0633 -0.4181 0.3246 0.2449 -0.1704 0.0322 0.1132 -0.0231 0.0072 -0.0419 40 O23 1s 0.0732 0.4837 -0.3952 -0.2813 0.1543 -0.1097 -0.1267 0.0726 0.0093 0.0915 41 O23 2px 0.0161 0.0222 0.0424 0.0397 0.0131 0.0482 -0.0033 0.7017 0.1682 0.3119 42 O23 2px 0.0160 0.0199 0.0177 0.0205 -0.0054 -0.0028 0.0180 0.5887 0.1280 0.2645 43 O23 2px -0.0004 -0.0205 -0.0339 0.0019 -0.1787 -0.2903 0.0329 0.1709 -0.0121 0.0410 44 O23 2py 0.0275 0.0372 -0.0423 0.0674 -0.0677 -0.0404 -0.0031 -0.3612 0.5146 0.2947 45 O23 2py 0.0273 0.0333 -0.0519 0.0345 -0.0589 -0.0543 0.0329 -0.2976 0.4082 0.2397 46 O23 2py -0.0005 -0.0353 0.0050 0.0041 0.0059 0.0272 0.0512 -0.0768 0.0313 0.0448 47 N1 1s 0.0219 -0.0156 0.0142 -0.0621 0.0583 0.0947 0.1378 -0.0193 0.0030 0.0087 48 N1 2px -0.0468 0.0379 -0.0340 0.1446 -0.1397 -0.2327 -0.3313 0.0427 -0.0035 -0.0223 49 N1 2px -0.0389 0.0324 -0.0722 0.1178 -0.2237 -0.3812 -0.2702 0.0767 -0.0028 -0.0120 50 N1 2py -0.0811 0.0655 -0.0633 0.2501 -0.2515 -0.4201 -0.5730 0.0855 -0.0077 -0.0362 51 N1 2py -0.0673 0.0564 -0.0613 0.2045 -0.2606 -0.4333 -0.4703 0.0797 0.0024 -0.0470 52 N1 2pz -0.0651 0.0512 -0.0524 0.2004 -0.2070 -0.3456 -0.4587 0.0613 -0.0075 -0.0309 53 N1 2pz -0.0802 0.0727 -0.0577 0.2490 -0.2257 -0.3784 -0.5654 0.0888 0.0104 -0.0298 54 N2 1s 0.0109 -0.0078 -0.0134 -0.0314 -0.0575 -0.0925 0.0705 0.0195 -0.0021 -0.0087 55 N2 2px 0.0468 -0.0380 -0.0680 -0.1463 -0.2839 -0.4698 0.3394 0.0951 -0.0133 -0.0428 56 N2 2px 0.0388 -0.0329 -0.0859 -0.1200 -0.3342 -0.5568 0.2809 0.1048 -0.0198 -0.0469 57 N2 2pz -0.0325 0.0257 0.0498 0.1015 0.2043 0.3381 -0.2353 -0.0616 0.0074 0.0308 58 N2 2pz -0.0400 0.0364 0.0542 0.1257 0.2223 0.3689 -0.2888 -0.0847 0.0213 0.0306 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.5834 1.0203 0.9455 0.0227 0.0202 0.0185 0.0179 0.0134 0.0099 0.0098 1 FE 1s -0.0028 0.0000 -0.0005 0.1875 0.0018 -0.0521 -0.0061 0.1693 0.1391 0.0014 2 FE 1s -0.0050 -0.0001 -0.0011 0.5072 0.0051 -0.1627 -0.0184 0.5104 0.4619 0.0046 3 FE 1s -0.0064 -0.0001 -0.0005 0.1411 0.0002 0.0272 0.0016 -0.0036 -0.1161 -0.0006 4 FE 1s 0.0569 0.0007 0.0024 -1.4174 -0.0164 0.3695 0.0440 -1.5499 -1.7166 -0.0233 5 FE 1s -0.0105 -0.0002 -0.0007 0.2992 0.0053 -0.1289 -0.0141 0.4616 0.8211 0.0117 6 FE 1s -0.0031 0.0000 0.0001 0.0033 0.0001 0.0150 0.0012 -0.0292 -0.1002 -0.0019 7 FE 2px 0.0000 -0.0010 -0.0026 -0.0001 -0.0270 0.0000 -0.0045 -0.0003 0.0015 -0.0708 8 FE 2px -0.0001 -0.0072 -0.0188 -0.0004 -0.2197 0.0002 -0.0387 -0.0024 0.0130 -0.6228 9 FE 2px -0.0001 0.0111 0.0061 0.0002 0.0788 0.0013 -0.0037 0.0012 -0.0080 0.3894 10 FE 2px 0.0002 -0.0163 0.0095 0.0006 0.3219 -0.0058 0.1295 0.0042 -0.0190 0.8502 11 FE 2px 0.0005 -0.0519 -0.0493 0.0007 -0.0847 0.0002 -0.0042 0.0001 -0.0019 0.1146 12 FE 2pz 0.0015 0.0000 0.0000 -0.0314 -0.0001 -0.0115 -0.0006 0.0120 0.0855 0.0018 13 FE 2pz 0.0109 0.0003 0.0002 -0.2564 -0.0010 -0.0920 -0.0050 0.0969 0.7454 0.0156 14 FE 2pz 0.0023 0.0000 0.0001 0.0367 0.0001 0.0607 0.0043 -0.0820 -0.4866 -0.0103 15 FE 2pz -0.0314 -0.0004 -0.0003 0.4796 0.0016 0.1098 0.0057 -0.0036 -0.9463 -0.0186 16 FE 2pz 0.0122 -0.0001 0.0000 -0.0146 -0.0014 -0.0521 -0.0037 0.0671 0.2379 0.0058 17 FE 3d0 1.1890 -0.0067 -0.0010 0.4321 -0.0035 0.6723 0.0464 -0.3506 0.2186 0.0022 18 FE 3d0 0.4088 -0.0011 0.0002 -0.4808 0.0051 -0.9089 -0.0640 0.5334 -0.3907 -0.0049 19 FE 3d0 0.0452 0.0006 0.0006 -0.1766 0.0023 -0.2808 -0.0202 0.1228 0.0713 -0.0001 20 FE 3d1+ 0.0033 0.4510 1.1837 0.0003 0.1567 0.0100 -0.0780 -0.0002 -0.0026 0.0977 21 FE 3d1+ 0.0014 0.1034 0.3146 -0.0006 -0.1096 -0.0161 0.1377 0.0017 0.0051 -0.1793 22 FE 3d1+ 0.0002 -0.0625 -0.0665 0.0014 -0.1530 0.0029 -0.0519 -0.0010 0.0021 -0.0513 23 FE 3d2+ -0.0058 -1.1927 0.4131 -0.0042 0.1877 0.0000 -0.0212 0.0008 0.0068 -0.4002 24 FE 3d2+ -0.0022 -0.3176 0.1275 0.0057 -0.1828 0.0046 -0.0092 -0.0020 -0.0101 0.6160 25 FE 3d2+ -0.0001 0.0887 0.0730 0.0009 0.0431 -0.0062 0.0688 0.0023 -0.0058 0.2418 26 FE 4f0 -0.0026 -0.0001 -0.0002 0.0240 -0.0003 0.0225 0.0015 -0.0155 -0.0144 -0.0019 27 FE 4f1+ 0.0000 0.0004 0.0002 -0.0001 0.0028 0.0002 -0.0009 -0.0001 0.0005 -0.0018 28 FE 4f2+ -0.0001 -0.0011 -0.0001 0.0002 0.0110 0.0005 -0.0017 -0.0003 -0.0018 -0.0115 29 FE 4f3+ -0.0002 0.0000 0.0000 0.0026 0.0005 0.0014 0.0002 -0.0056 -0.0033 0.0017 30 H1 1s 0.0224 -0.0201 -0.0277 -0.0066 -0.0126 -0.1723 -0.3512 -0.1670 0.0855 0.0747 31 H1 1s 0.0082 -0.0404 -0.0396 0.1211 -0.0485 -0.1509 -0.4138 -0.0953 0.0618 0.0651 32 H2 1s 0.0440 0.0199 0.0278 -0.0055 0.0187 -0.4178 0.3080 -0.3325 0.1760 -0.0660 33 H2 1s 0.0158 0.0403 0.0396 0.2538 0.0585 -0.3913 0.3733 -0.1897 0.1254 -0.0610 34 O1 1s 0.0072 -0.0484 -0.0379 -0.1983 0.1170 -0.0303 -0.2214 -0.3659 0.2384 0.5991 35 O1 1s -0.0317 0.0759 0.0482 0.0748 -0.0664 0.1140 0.1531 -0.0491 0.0672 0.0775 36 O1 2px 0.0313 -0.0535 -0.0594 -0.3701 0.1947 0.2459 0.6785 0.2284 0.0325 0.1880 37 O1 2px 0.0405 -0.0583 -0.0607 -0.0179 -0.0542 -0.0800 -0.1563 -0.1014 -0.0800 -0.1053 38 O1 2px 0.0182 0.0034 0.0024 -0.1049 -0.0190 -0.0331 -0.0233 -0.0753 -0.0704 -0.1909 39 O23 1s 0.0146 0.0484 0.0381 -0.3931 -0.1188 -0.1135 0.2183 -0.7352 0.5137 -0.5777 40 O23 1s -0.0643 -0.0761 -0.0491 0.1434 0.0612 0.2670 -0.1255 -0.0991 0.1379 -0.0705 41 O23 2px -0.0303 -0.1091 0.0948 0.3859 -0.8902 -0.3385 0.4976 -0.2245 -0.0430 0.3634 42 O23 2px -0.0402 -0.0992 0.0865 0.0122 0.5723 0.1133 -0.2151 0.0979 0.0887 -0.3467 43 O23 2px -0.0191 0.0549 0.0757 0.1020 0.2847 0.0424 -0.0726 0.0732 0.0807 -0.3081 44 O23 2py -0.0524 0.0018 -0.1232 0.6487 0.7570 -0.5305 0.4109 -0.3910 -0.0612 0.0045 45 O23 2py -0.0692 -0.0096 -0.1201 0.0322 -0.3958 0.1567 -0.0311 0.1725 0.1376 0.0849 46 O23 2py -0.0322 -0.0282 -0.0417 0.1818 -0.1822 0.0589 0.0193 0.1273 0.1297 -0.0412 47 N1 1s -0.0004 -0.0124 -0.0145 0.0422 -0.0262 -0.0327 0.0001 0.1073 0.1784 -0.0405 48 N1 2px -0.0025 0.0326 0.0481 -0.0929 0.0462 0.0732 0.0116 -0.2159 -0.2978 0.1134 49 N1 2px 0.0106 0.0812 0.0718 -0.0990 0.0530 0.0032 0.0014 -0.0816 -0.1663 -0.2551 50 N1 2py -0.0043 0.0726 0.0645 -0.1614 0.1023 0.1276 0.0055 -0.3738 -0.5131 0.0845 51 N1 2py 0.0189 0.1046 0.1038 -0.1685 0.0614 0.0010 0.0614 -0.1389 -0.2991 0.0821 52 N1 2pz 0.0164 0.0547 0.0601 -0.1577 0.0587 0.0281 0.0060 -0.2650 -0.4846 0.0987 53 N1 2pz -0.0173 0.0891 0.0843 -0.1336 0.1109 0.1610 0.0470 -0.2451 -0.2603 -0.0361 54 N2 1s -0.0006 0.0123 0.0146 0.0211 0.0269 -0.0154 -0.0048 0.0539 0.0883 0.0457 55 N2 2px 0.0006 0.0789 0.0803 0.0927 0.1150 -0.0714 -0.0100 0.2171 0.2937 0.1467 56 N2 2px -0.0124 0.1307 0.1256 0.0959 0.0819 -0.0092 0.0500 0.0825 0.1704 -0.0482 57 N2 2pz 0.0096 -0.0544 -0.0603 -0.0788 -0.0602 0.0130 0.0006 -0.1333 -0.2402 -0.1123 58 N2 2pz -0.0076 -0.0887 -0.0844 -0.0649 -0.1142 0.0844 -0.0257 -0.1239 -0.1301 0.0304 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0077 0.0057 0.0036 0.0035 0.0027 0.0026 0.0022 0.0022 0.0020 0.0020 1 FE 1s -0.0012 0.0009 -0.0069 -0.2356 0.3306 -0.0170 -0.1200 -0.0143 -0.5693 0.0131 2 FE 1s -0.0045 0.0038 -0.0259 -0.8989 1.3554 -0.0697 -0.5372 -0.0627 -2.4813 0.0587 3 FE 1s 0.0022 -0.0030 0.0123 0.4737 -1.0174 0.0530 0.5703 0.0613 2.3331 -0.0613 4 FE 1s 0.0091 0.0030 0.1014 3.0839 -1.5903 0.0610 -0.3166 -0.0226 -1.6809 0.0296 5 FE 1s -0.0041 -0.0013 -0.0453 -1.3636 0.6522 -0.0255 -0.1361 -0.0038 0.6101 -0.0012 6 FE 1s 0.0004 -0.0001 0.0032 0.0843 -0.0026 0.0001 0.0373 -0.0002 -0.0937 0.0016 7 FE 2px -0.0328 -0.0588 0.0205 -0.0005 0.0059 0.1273 -0.0002 -0.0065 -0.0005 0.0053 8 FE 2px -0.2949 -0.5572 0.2068 -0.0050 0.0655 1.4040 -0.0041 -0.0605 -0.0050 0.0568 9 FE 2px 0.2412 0.4903 -0.2109 0.0050 -0.0815 -1.7346 0.0051 0.0729 0.0059 -0.0916 10 FE 2px 0.3996 0.5524 0.5437 -0.0164 0.0336 0.5733 -0.0293 0.5080 -0.0108 0.4037 11 FE 2px -0.2189 -0.0242 -0.3738 0.0125 0.0034 0.0672 0.0027 -0.0569 0.0006 0.0310 12 FE 2pz -0.0002 0.0000 -0.0005 -0.0239 -0.1243 0.0056 0.0357 0.0015 -0.0658 0.0013 13 FE 2pz -0.0017 0.0001 -0.0050 -0.2496 -1.3552 0.0608 0.4312 0.0177 -0.7908 0.0171 14 FE 2pz 0.0013 -0.0004 0.0059 0.2936 1.6900 -0.0751 -0.5715 -0.0224 1.0870 -0.0200 15 FE 2pz 0.0017 0.0005 0.0218 0.5929 -0.1500 0.0036 0.5652 0.0077 -1.3771 0.0088 16 FE 2pz -0.0011 0.0006 -0.0120 -0.3311 -0.2871 0.0114 -0.0978 0.0067 0.4226 -0.0103 17 FE 3d0 0.0019 0.0031 0.0018 0.0310 -0.1044 0.0062 0.0195 0.0022 0.0441 0.0000 18 FE 3d0 -0.0031 -0.0048 -0.0032 -0.0492 0.1821 -0.0121 -0.0564 -0.0061 -0.1647 -0.0001 19 FE 3d0 0.0006 -0.0012 -0.0047 -0.1790 -0.0933 0.0142 0.0008 0.0051 0.4764 0.0136 20 FE 3d1+ -0.7500 0.0350 -0.0123 0.0021 -0.0043 -0.1082 -0.0022 0.0700 -0.0005 0.0241 21 FE 3d1+ 1.4986 0.1245 0.3185 -0.0150 0.0175 0.4361 0.0127 -0.3346 0.0047 -0.1388 22 FE 3d1+ -0.0208 -0.1305 -0.0895 0.0044 -0.0161 -0.3319 0.0183 -0.2425 0.0062 -0.1492 23 FE 3d2+ -0.0341 0.6681 -0.0864 0.0034 0.0072 0.1801 -0.0031 0.0238 -0.0006 0.0138 24 FE 3d2+ -0.0763 -1.4590 0.0279 -0.0017 -0.0229 -0.5617 0.0044 0.0273 0.0002 -0.0055 25 FE 3d2+ 0.2742 0.0779 0.0082 0.0006 0.0131 0.3338 -0.0115 0.1121 -0.0025 0.0742 26 FE 4f0 0.0004 0.0007 -0.0004 -0.0149 0.3680 -0.0069 1.3262 0.0624 0.0802 0.0180 27 FE 4f1+ -0.0327 0.0078 0.0269 -0.0007 -0.0032 0.0591 0.0585 -1.2512 0.0146 0.4790 28 FE 4f2+ 0.0032 -0.0196 -0.0170 0.0025 0.0006 -0.1022 -0.0162 0.3690 -0.0038 1.2957 29 FE 4f3+ 0.0011 0.0019 -0.0010 0.0067 0.0475 -0.0120 0.1956 0.0080 -0.2751 -0.1213 30 H1 1s -0.0396 0.1173 0.0380 0.0831 -0.0784 -0.1924 0.0594 -0.2183 0.1705 -0.0852 31 H1 1s -0.0356 0.0839 -0.0212 -0.0406 0.0658 -0.1698 0.1160 -0.3011 -0.0642 -0.0676 32 H2 1s 0.0386 -0.1177 -0.0302 0.1708 -0.1297 0.2050 0.0796 0.2345 0.3244 0.0816 33 H2 1s 0.0348 -0.0841 0.0189 -0.0848 0.1554 0.1619 0.1811 0.3074 -0.1495 0.0667 34 O1 1s -0.1420 0.1121 0.3102 -0.1012 0.4775 0.6479 -0.0225 -0.0752 -0.1829 -0.0899 35 O1 1s 0.0296 0.1001 0.2745 -0.1368 0.4677 0.6597 0.0857 -0.1993 -0.2794 -0.2322 36 O1 2px -0.1837 0.0134 0.0698 -0.0278 0.0990 0.0144 0.0279 -0.1479 0.0159 -0.0617 37 O1 2px -0.0561 -0.2279 -0.1740 0.0558 -0.1464 -0.0182 -0.1949 0.5493 -0.0517 0.2308 38 O1 2px 0.0386 -0.1131 0.1269 0.1164 -0.2828 -0.1016 -0.0394 0.1256 0.1333 -0.0442 39 O23 1s 0.1401 -0.1082 -0.3191 -0.1680 0.8684 -0.7146 -0.0479 0.0607 -0.3627 0.0779 40 O23 1s -0.0306 -0.0950 -0.2869 -0.2394 0.8537 -0.7289 0.1456 0.1982 -0.5614 0.2031 41 O23 2px -0.2124 0.3948 0.0150 0.0253 -0.0917 0.1496 -0.0182 -0.0363 -0.0118 -0.0064 42 O23 2px 0.2311 -0.8016 -0.0549 -0.0475 0.1324 -0.3395 0.1597 0.1476 0.0372 0.0340 43 O23 2px 0.3124 -0.3436 0.2460 -0.1291 0.2713 -0.0665 0.0344 0.0103 -0.1352 -0.1583 44 O23 2py -0.0892 -0.2121 0.0744 0.0425 -0.1740 -0.0542 -0.0259 -0.1526 -0.0180 -0.0607 45 O23 2py -0.1988 0.2013 -0.1735 -0.0793 0.2652 0.1523 0.2568 0.5782 0.0560 0.2178 46 O23 2py -0.1383 0.0660 -0.0084 -0.2093 0.4772 -0.1216 0.0554 0.1260 -0.2365 0.0547 47 N1 1s -0.0342 -0.0054 0.2091 0.2463 0.0568 -0.0397 -0.0232 0.0122 -0.0222 0.0042 48 N1 2px 0.1488 -0.0101 -0.3385 -0.3688 -0.0860 0.1208 0.0124 -0.0265 -0.0104 0.0113 49 N1 2px 0.1575 0.1340 0.6448 0.8205 -0.0117 -0.1206 0.0087 -0.0243 -0.3671 0.0130 50 N1 2py 0.1373 0.1228 -0.5747 -0.6384 -0.1510 0.1721 0.0224 -0.0426 -0.0170 -0.0141 51 N1 2py 0.4107 0.3271 1.0243 1.4235 -0.0094 0.0243 0.0106 0.1116 -0.6363 0.0471 52 N1 2pz 0.1532 0.0543 -0.4621 -0.5528 -0.1404 0.1297 0.0485 -0.0566 -0.0737 -0.0082 53 N1 2pz 0.2803 0.2685 0.8594 1.2682 0.1929 0.0114 -0.0149 0.0384 -0.7967 0.0699 54 N2 1s 0.0346 0.0054 -0.1967 0.1330 0.0311 0.0356 -0.0093 -0.0156 -0.0113 -0.0043 55 N2 2px 0.1947 0.1014 -0.6292 0.3993 0.1000 0.1966 -0.0087 -0.0531 0.0089 -0.0099 56 N2 2px 0.4296 0.3504 1.1257 -0.8794 0.0058 -0.0387 -0.0154 0.0982 0.3680 0.0206 57 N2 2pz -0.1542 -0.0545 0.4339 -0.2976 -0.0783 -0.1191 0.0196 0.0598 -0.0370 0.0108 58 N2 2pz -0.2767 -0.2664 -0.7948 0.6741 0.0924 -0.0319 -0.0015 -0.0585 -0.3987 -0.0635 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0011 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1468 -0.0041 -0.4112 -0.0015 -0.0031 -0.2374 -0.0029 0.1767 -0.0057 -0.1259 2 FE 1s -0.6630 -0.0189 -1.9225 -0.0073 -0.0180 -1.3199 -0.0160 0.9589 -0.0325 -0.7566 3 FE 1s 0.7000 0.0194 2.0074 0.0074 0.0308 1.9538 0.0236 -1.0929 0.0442 1.1573 4 FE 1s -0.2586 0.0042 -0.5042 -0.0038 -0.0811 -5.9169 -0.0605 4.7551 -0.1895 -5.9854 5 FE 1s -0.0288 0.0001 0.2562 0.0023 0.0022 1.3456 0.0077 -2.5875 0.0831 2.3041 6 FE 1s -0.0212 -0.0008 -0.0279 -0.0001 0.0038 0.1674 0.0028 0.0003 0.0001 0.0170 7 FE 2px 0.0011 0.0491 -0.0004 0.0039 0.0008 0.0000 0.0006 -0.0002 -0.0060 0.0001 8 FE 2px 0.0128 0.6800 -0.0055 0.1291 0.0882 -0.0025 0.0624 -0.0032 -0.1388 -0.0033 9 FE 2px -0.0166 -0.9768 0.0083 -0.2409 -0.2085 0.0045 -0.0598 0.0075 0.2858 0.0055 10 FE 2px 0.0428 0.5863 -0.0076 2.1388 1.4968 -0.0173 -0.6689 -0.0193 -0.0476 -0.0188 11 FE 2px 0.0011 0.0997 -0.0007 -0.1186 0.1372 -0.0065 0.1704 -0.0043 0.0834 -0.0149 12 FE 2pz -0.0096 0.0005 0.0162 0.0001 0.0000 -0.0005 0.0001 0.0065 -0.0002 -0.0017 13 FE 2pz -0.1385 0.0046 0.2229 0.0018 0.0003 0.0503 0.0025 -0.1220 0.0001 -0.0916 14 FE 2pz 0.1625 -0.0067 -0.3551 -0.0027 -0.0027 -0.1617 -0.0052 0.1351 -0.0001 0.1450 15 FE 2pz -0.1157 -0.0015 -0.1275 -0.0029 0.0513 2.2426 0.0282 -0.0023 0.0292 1.2820 16 FE 2pz 0.1744 0.0044 -0.0253 0.0012 -0.0226 -1.5793 -0.0228 1.0801 -0.0263 -0.5687 17 FE 3d0 0.0005 -0.0018 -0.1556 -0.0013 0.0047 0.1699 0.0025 0.0589 -0.0004 0.0279 18 FE 3d0 0.0081 0.0060 0.5240 0.0041 -0.0161 -0.6028 -0.0086 -0.1925 0.0003 -0.1594 19 FE 3d0 -0.2193 -0.0116 -0.7169 -0.0068 0.0150 1.1540 0.0208 -0.6699 0.0079 0.2658 20 FE 3d1+ 0.0020 0.0247 -0.0008 0.3337 0.0305 0.0004 -0.0173 0.0018 0.0637 0.0018 21 FE 3d1+ -0.0128 0.0647 0.0019 -1.5578 -0.3160 -0.0005 0.2591 -0.0095 -0.4849 -0.0040 22 FE 3d1+ -0.0248 0.5527 -0.0074 0.7250 -0.9646 0.0068 0.8783 0.0431 1.1054 -0.0021 23 FE 3d2+ 0.0028 -0.1004 0.0015 -0.0893 0.0134 -0.0028 0.1431 -0.0003 -0.0393 0.0026 24 FE 3d2+ -0.0039 0.2280 -0.0040 0.5930 0.0612 0.0102 -0.6561 0.0017 0.2632 -0.0097 25 FE 3d2+ 0.0112 -0.6763 0.0087 -0.4767 0.7753 -0.0405 1.6633 -0.0029 -0.5377 0.0057 26 FE 4f0 -0.2083 -0.0058 0.0252 0.0010 -0.0014 -0.1848 -0.0019 -0.0131 -0.0026 -0.0289 27 FE 4f1+ 0.0491 -0.3523 0.0024 0.2103 0.1186 -0.0008 -0.1162 0.0003 0.0224 -0.0011 28 FE 4f2+ 0.1115 0.2341 -0.0013 -0.2657 -0.1892 0.0053 0.0080 0.0009 0.0168 0.0013 29 FE 4f3+ 1.3516 0.0097 -0.0745 -0.0031 -0.0062 -0.0767 -0.0012 -0.0933 0.0034 0.0320 30 H1 1s 0.0084 0.6804 -0.6029 -0.4492 0.5010 0.0525 -0.1422 -0.2014 -0.0385 -0.1282 31 H1 1s -0.0185 0.4116 -0.0168 0.0724 -1.2798 0.6207 0.7501 0.4589 -0.9967 1.5116 32 H2 1s 0.0580 -0.6979 -1.1911 0.4483 -0.4993 0.1285 0.1452 -0.3809 0.0469 -0.2470 33 H2 1s -0.0027 -0.4112 -0.0115 -0.0808 1.3384 1.1898 -0.7498 0.9212 1.0509 2.9879 34 O1 1s 0.0378 -0.2607 0.3544 -0.8514 -0.3860 0.4468 0.1228 0.0742 0.6524 -0.4441 35 O1 1s 0.0971 -0.3915 0.5776 -1.4332 -0.8115 0.8444 0.1351 0.1733 1.5559 -0.9191 36 O1 2px 0.0136 0.2724 -0.1434 -0.2134 -0.3043 0.1719 0.1771 0.1983 -0.2606 0.2293 37 O1 2px -0.0722 -0.8808 0.4928 1.0838 0.8983 -0.8506 -0.6913 -0.5619 0.8414 -0.9033 38 O1 2px 0.0619 -0.2158 -0.0151 0.2936 -0.2866 -0.7052 -0.5502 0.9029 0.3971 -1.0965 39 O23 1s 0.0916 0.2681 0.6922 0.8531 0.4131 0.8850 -0.0914 0.1028 -0.6724 -0.8760 40 O23 1s 0.2531 0.4058 1.1295 1.4373 0.8653 1.6626 -0.0755 0.2392 -1.5957 -1.8118 41 O23 2px -0.0237 0.1720 0.1382 -0.0543 -0.3014 -0.1564 -0.3240 -0.2035 -0.3077 -0.2178 42 O23 2px 0.1081 -0.5144 -0.4788 0.3121 0.6850 0.8142 0.8148 0.5800 0.9356 0.8707 43 O23 2px -0.0782 -0.5681 0.0213 -0.3874 -0.7342 0.7351 0.0118 -0.8773 -0.0838 1.1381 44 O23 2py -0.0460 0.2191 0.2401 -0.2104 -0.2008 -0.2941 0.3893 -0.3457 -0.1294 -0.3974 45 O23 2py 0.2065 -0.7333 -0.8308 1.0594 0.7373 1.4661 -1.2477 0.9798 0.4689 1.5618 46 O23 2py -0.1058 0.0730 0.0246 0.5671 0.1161 1.2499 -0.6240 -1.5472 0.6252 1.8789 47 N1 1s -0.0096 -0.0562 0.0282 -0.0322 -0.0002 0.0012 0.0226 -0.0564 -0.0072 0.1020 48 N1 2px -0.0047 0.1362 -0.0731 0.1228 0.2966 -0.2488 0.2274 -0.1030 -0.7382 0.1730 49 N1 2px -0.1141 -0.0408 -0.1071 -0.3449 0.1277 -0.0381 -0.4332 0.0572 -0.9153 -0.0010 50 N1 2py -0.0122 0.1379 -0.1250 0.0423 -0.2888 -0.4038 -0.4680 -0.1457 0.3384 0.2266 51 N1 2py -0.2040 -0.1427 -0.1846 0.1859 0.2420 -0.0832 0.2937 0.1440 0.0509 -0.0660 52 N1 2pz -0.0167 0.1631 -0.0755 0.0262 -0.1037 0.5521 0.3339 0.1404 0.3445 -0.2669 53 N1 2pz -0.0608 -0.0525 0.3297 -0.0431 0.2146 0.0978 0.0664 0.3251 -0.1619 -0.4648 54 N2 1s -0.0064 0.0559 0.0133 0.0319 -0.0006 0.0011 -0.0237 -0.0276 0.0111 0.0504 55 N2 2px 0.0029 0.1876 0.0695 0.0963 -0.0860 0.2473 -0.2776 0.0905 -0.0868 -0.1489 56 N2 2px 0.1245 -0.1393 0.1094 -0.0050 0.2751 0.0366 0.0396 -0.0879 -0.4044 0.0256 57 N2 2pz -0.0047 -0.1634 -0.0351 -0.0264 0.1207 0.2811 -0.3167 0.0626 -0.3527 -0.1395 58 N2 2pz -0.0432 0.0560 0.1636 0.0424 -0.2061 0.0583 -0.0623 0.1767 0.1449 -0.2471 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0031 -0.0002 0.2024 -0.0014 -0.0824 0.0146 -0.0003 0.0001 0.0289 -0.0012 2 FE 1s -0.0190 -0.0014 1.3096 -0.0092 -0.5956 -0.1389 -0.0008 0.0008 -0.0773 0.0056 3 FE 1s 0.0287 0.0031 -2.2737 0.0157 0.9991 0.1726 0.0018 -0.0017 0.1215 -0.0117 4 FE 1s -0.1471 -0.0106 2.7389 0.0013 0.1549 0.6540 -0.0112 0.0120 0.9925 0.0349 5 FE 1s 0.0590 0.0020 0.3365 -0.0053 0.0478 2.0379 -0.0123 0.0042 1.9121 -0.0433 6 FE 1s -0.0004 -0.0003 -0.0303 -0.0017 -0.0955 -0.9189 0.0049 0.0000 -0.6078 0.0136 7 FE 2px -0.0048 0.0040 0.0001 0.0179 -0.0003 -0.0006 -0.0109 -0.0732 -0.0007 -0.0631 8 FE 2px 0.1626 0.1687 -0.0018 -0.1362 0.0012 -0.0001 0.0177 0.0186 -0.0004 -0.0097 9 FE 2px -0.2826 -0.3919 0.0031 0.2984 -0.0022 -0.0005 -0.0443 -0.1084 -0.0003 -0.0632 10 FE 2px 0.3052 1.3097 0.0009 -0.4299 -0.0016 0.0050 0.5264 0.3926 -0.0094 -0.3985 11 FE 2px 0.5062 1.0845 0.0033 0.7545 -0.0060 -0.0048 -0.7719 0.3373 0.0023 0.3354 12 FE 2pz 0.0000 0.0001 0.0063 0.0000 0.0041 0.1329 -0.0008 0.0002 0.1318 -0.0030 13 FE 2pz -0.0017 -0.0003 -0.2195 0.0011 0.0461 -0.0971 0.0004 0.0000 0.0105 -0.0011 14 FE 2pz 0.0029 0.0004 0.6550 -0.0041 -0.1895 0.3411 -0.0020 0.0003 0.1235 0.0000 15 FE 2pz 0.0298 0.0061 -3.0900 0.0140 0.3226 -1.9867 0.0157 -0.0045 -1.2039 0.0024 16 FE 2pz -0.0135 0.0030 -0.6072 0.0135 0.9514 2.5303 -0.0110 -0.0069 1.0082 -0.0593 17 FE 3d0 0.0007 0.0003 0.0435 -0.0008 -0.1171 0.0177 -0.0003 0.0001 0.0172 -0.0001 18 FE 3d0 -0.0040 -0.0010 -0.2359 0.0046 0.6601 -0.1118 0.0015 -0.0003 -0.0597 0.0001 19 FE 3d0 0.0108 -0.0075 2.0983 -0.0349 -4.7530 1.1348 -0.0150 -0.0019 -0.0989 0.0000 20 FE 3d1+ -0.0931 -0.0794 0.0004 -0.0354 -0.0004 0.0001 -0.0363 0.0171 -0.0001 -0.0059 21 FE 3d1+ 0.4437 0.3125 -0.0030 0.0925 0.0025 -0.0006 0.1916 -0.1329 0.0013 0.0608 22 FE 3d1+ 0.1684 -2.4094 0.0004 -0.5423 0.0051 0.0036 0.0841 0.6369 -0.0045 -0.0977 23 FE 3d2+ -0.0190 -0.1478 -0.0010 -0.1144 0.0013 -0.0001 0.0050 -0.0390 0.0002 -0.0021 24 FE 3d2+ -0.0426 0.6583 0.0048 0.6279 -0.0065 0.0002 -0.0466 0.2084 -0.0021 -0.0399 25 FE 3d2+ 0.7579 -2.0696 -0.0186 -3.6195 0.0258 0.0075 0.4179 -0.0066 0.0231 1.2615 26 FE 4f0 -0.0009 0.0005 0.1404 -0.0010 0.0083 0.0275 -0.0003 -0.0011 0.0104 0.0004 27 FE 4f1+ -0.0205 0.0172 -0.0002 -0.0250 -0.0002 0.0008 0.0302 0.0158 0.0004 0.0003 28 FE 4f2+ 0.0021 -0.0779 0.0014 0.0216 -0.0009 0.0004 0.0201 0.0154 -0.0004 -0.0125 29 FE 4f3+ 0.0013 -0.0017 0.1525 -0.0015 -0.0540 0.0099 0.0002 0.0006 -0.0055 0.0002 30 H1 1s -0.0022 -0.1009 -0.2750 -0.3608 0.3269 0.0114 0.3229 -0.2216 0.1443 -0.3730 31 H1 1s 0.5571 0.6229 -0.2955 0.2571 0.0187 -0.6547 -1.3570 0.9075 -0.7773 2.1162 32 H2 1s -0.0063 0.0964 -0.5472 0.3707 0.6494 0.0196 -0.3242 0.2259 0.3034 0.3757 33 H2 1s -0.4568 -0.5906 -0.5756 -0.2620 0.0312 -1.2971 1.3813 -0.9276 -1.6439 -2.1387 34 O1 1s -0.0830 -0.6057 -0.8185 0.6614 -0.1384 0.1036 0.0147 -0.0077 -0.0135 -0.2456 35 O1 1s -0.2924 -1.5018 -1.8896 1.5199 -0.0440 0.2369 0.2265 -0.1312 0.0708 -1.0030 36 O1 2px 0.1323 0.0249 -0.2455 -0.0927 0.1221 -0.0485 0.0376 -0.0109 -0.0094 0.0148 37 O1 2px -0.5110 0.0733 1.3978 0.3418 -0.7189 0.3291 -0.0622 0.0184 0.1270 -0.2248 38 O1 2px -0.5140 -0.4970 0.2765 0.1933 -0.3802 0.9820 1.6748 -0.9298 0.7669 -2.5276 39 O23 1s 0.0551 0.5966 -1.6484 -0.6468 -0.2702 0.2107 -0.0166 0.0062 -0.0136 0.2396 40 O23 1s 0.2335 1.4843 -3.8090 -1.4822 -0.0687 0.4800 -0.2320 0.1304 0.1917 0.9913 41 O23 2px -0.3127 0.0749 0.2425 -0.2032 -0.1199 0.0485 -0.0340 -0.0135 0.0106 0.0325 42 O23 2px 0.8624 -0.4025 -1.3867 0.5051 0.7110 -0.3282 0.2141 0.1013 -0.1351 -0.1897 43 O23 2px -1.3655 -2.7125 -0.2851 -2.8114 0.3952 -0.9696 1.0485 -0.9445 -0.8087 -0.8915 44 O23 2py 0.3171 -0.0211 0.4221 0.0049 -0.2087 0.0841 0.0608 -0.0041 0.0172 0.0008 45 O23 2py -1.0215 0.3429 -2.4082 0.1362 1.2318 -0.5701 -0.1810 -0.0426 -0.2301 -0.1657 46 O23 2py 0.2860 1.0017 -0.4566 1.8448 0.6379 -1.6904 1.3624 -0.5436 -1.4270 -2.4120 47 N1 1s -0.0014 -0.0106 0.0425 0.0727 0.0619 1.1028 0.5070 -0.8750 -0.9984 0.6915 48 N1 2px -0.4550 -0.5983 -0.2575 0.8196 -0.1953 0.0749 0.5002 0.5285 -0.0047 0.1800 49 N1 2px -0.6993 0.5921 0.1503 1.3373 -0.7084 -0.0963 -0.7291 -0.9298 -0.1633 -0.4167 50 N1 2py 0.6017 0.0578 -0.4533 -0.1871 -0.3331 0.1147 -0.5513 -0.6140 -0.0043 -0.0243 51 N1 2py 0.8868 -0.7540 0.2469 -1.3093 -1.2060 -0.1402 1.0655 0.8165 -0.2809 0.2728 52 N1 2pz -0.4286 0.3233 0.5378 -0.1293 0.6298 0.2411 0.4667 0.1808 -0.4853 0.1182 53 N1 2pz -0.5027 0.6143 0.0948 -0.1592 1.5948 -1.3303 -0.5206 -0.4622 0.5088 -0.1914 54 N2 1s 0.0059 0.0116 0.0210 -0.0723 0.0317 0.5508 -0.5162 0.8607 -0.5245 -0.6524 55 N2 2px 0.2820 -0.2483 0.2628 0.2486 0.1922 -0.0721 -0.2258 -0.2667 0.0069 0.0615 56 N2 2px 0.4190 -0.3543 -0.1481 -0.4528 0.7056 0.0911 0.5588 0.2435 0.1614 0.0310 57 N2 2pz 0.4178 -0.3219 0.2703 0.1314 0.3165 0.1155 -0.4694 -0.1878 -0.2444 -0.1172 58 N2 2pz 0.4835 -0.6104 0.0502 0.1706 0.7963 -0.6591 0.5368 0.4763 0.2561 0.2195 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0395 -0.0007 -0.0804 0.0006 -0.0108 -0.0008 2.4246 -0.1413 2 FE 1s 0.1310 0.0003 0.0277 0.0017 -0.0619 -0.0005 2.4857 -0.1654 3 FE 1s -0.3301 -0.0012 -0.1474 -0.0023 0.0999 0.0000 -1.5540 0.1376 4 FE 1s 2.3125 0.0178 1.9025 0.0043 -0.1767 0.0003 1.3360 -0.3411 5 FE 1s -1.0042 0.0129 0.7324 0.0107 -0.4839 0.0027 -0.5657 -1.8871 6 FE 1s 0.2280 -0.0045 -0.2564 -0.0035 0.1671 -0.0015 0.1504 1.9287 7 FE 2px 0.0012 0.1087 -0.0004 1.7272 0.0411 0.3316 -0.0002 -0.0001 8 FE 2px 0.0002 0.0218 0.0001 1.1769 0.0279 0.2398 -0.0001 -0.0001 9 FE 2px 0.0013 0.1005 -0.0009 -0.6813 -0.0161 -0.1587 0.0001 0.0001 10 FE 2px 0.0033 -0.5827 0.0092 -0.0032 -0.0011 1.4578 0.0006 0.0013 11 FE 2px -0.0074 -0.2850 0.0049 0.7937 0.0211 -3.7380 -0.0014 -0.0034 12 FE 2pz -0.0192 0.0001 0.0377 -0.0420 1.7571 0.0009 -0.0120 0.0076 13 FE 2pz -0.0322 -0.0001 0.0080 -0.0293 1.2232 0.0006 -0.0285 0.0047 14 FE 2pz 0.0818 0.0004 0.0265 0.0181 -0.7546 -0.0003 0.0678 -0.0026 15 FE 2pz -0.7623 -0.0054 -0.4907 -0.0148 0.6146 0.0003 -0.3100 -0.1490 16 FE 2pz -2.2051 -0.0077 -1.1971 0.0095 -0.3510 -0.0020 -0.1762 0.2376 17 FE 3d0 0.0037 0.0001 0.0085 -0.0001 0.0017 0.0000 -0.0009 0.0005 18 FE 3d0 0.0306 -0.0015 -0.1210 -0.0006 0.0341 -0.0004 -0.0228 0.0178 19 FE 3d0 -1.6297 0.0325 2.2722 0.0055 -0.3345 0.0058 0.2436 -0.3735 20 FE 3d1+ 0.0001 -0.0031 -0.0001 -0.0045 -0.0001 -0.0071 0.0000 0.0000 21 FE 3d1+ -0.0007 0.0403 0.0000 0.0502 0.0013 0.0203 0.0000 0.0000 22 FE 3d1+ 0.0023 0.1485 -0.0031 -0.1189 -0.0032 0.4295 0.0002 0.0001 23 FE 3d2+ 0.0000 -0.0017 0.0001 0.0006 0.0000 -0.0013 0.0000 0.0000 24 FE 3d2+ 0.0007 0.0289 -0.0005 -0.0264 -0.0006 0.0152 0.0001 0.0001 25 FE 3d2+ -0.0219 -1.0722 0.0054 0.4403 0.0109 -0.9935 -0.0007 -0.0021 26 FE 4f0 0.0011 0.0007 0.0001 -0.0001 -0.0035 0.0002 0.0086 0.0028 27 FE 4f1+ -0.0006 0.0044 0.0004 -0.0047 -0.0002 0.0026 0.0000 0.0001 28 FE 4f2+ 0.0009 0.0037 -0.0002 0.0021 0.0001 -0.0070 0.0000 0.0000 29 FE 4f3+ -0.0122 -0.0008 -0.0009 0.0005 -0.0047 -0.0007 0.0064 0.0024 30 H1 1s 0.1481 -0.1356 0.1992 0.0170 -0.0157 0.0356 -0.0039 -0.0020 31 H1 1s -0.7070 0.6301 -1.3907 0.2925 0.1688 -0.8613 -0.1373 0.0960 32 H2 1s 0.2818 0.1420 0.3835 -0.0158 -0.0319 -0.0356 -0.0081 -0.0052 33 H2 1s -1.3280 -0.6768 -2.7043 -0.3026 0.3120 0.8579 -0.2723 0.2009 34 O1 1s -0.1700 0.2004 0.1488 -0.0716 0.0005 0.1311 -0.0484 0.0326 35 O1 1s -0.3027 0.5307 0.5394 -0.3014 0.0313 0.4871 -0.1377 0.0704 36 O1 2px -0.0197 0.0075 -0.0158 0.0335 -0.0027 -0.0039 -0.0156 -0.0041 37 O1 2px 0.1691 -0.1154 0.2432 -0.1244 -0.0701 0.1043 0.1544 0.0088 38 O1 2px 0.3577 -0.2929 1.5389 -0.7226 -0.2468 2.7649 0.1740 -0.3162 39 O23 1s -0.3530 -0.1937 0.3002 0.0713 0.0061 -0.1308 -0.0971 0.0645 40 O23 1s -0.6552 -0.5085 1.0774 0.2982 0.0849 -0.4859 -0.2764 0.1370 41 O23 2px 0.0193 -0.0141 0.0155 0.0091 0.0037 0.0392 0.0156 0.0041 42 O23 2px -0.1641 0.0342 -0.2388 -0.0191 0.0667 -0.2417 -0.1544 -0.0084 43 O23 2px -0.3085 -0.9280 -1.5001 -0.6447 0.2089 2.8694 -0.1712 0.3245 44 O23 2py 0.0342 0.0175 0.0273 0.0330 0.0069 -0.0269 0.0269 0.0071 45 O23 2py -0.2873 -0.1627 -0.4148 -0.1372 0.1127 0.2584 -0.2672 -0.0147 46 O23 2py -0.5189 0.1341 -2.6068 -0.4788 0.3799 1.5300 -0.2975 0.5611 47 N1 1s 0.6702 -0.0850 0.0583 0.0151 -0.0370 -0.1581 0.0233 0.1589 48 N1 2px 0.2432 -0.9125 -0.1069 0.1167 0.0158 -0.1627 0.0058 0.0440 49 N1 2px -0.5699 2.2702 0.4642 -0.5262 -0.0132 1.1489 0.0625 -0.2827 50 N1 2py 0.4315 0.1162 -0.2049 -0.0345 0.0218 0.0504 0.0100 0.0770 51 N1 2py -1.0160 -0.4859 0.8559 0.1601 0.0029 -0.0173 0.1076 -0.4928 52 N1 2pz -0.7074 0.4296 0.3335 0.0211 0.0078 -0.1227 0.0092 0.0447 53 N1 2pz 2.6445 -0.9110 -1.2687 -0.1018 0.1668 0.6957 0.0478 -0.1932 54 N2 1s 0.3475 0.0846 0.0315 -0.0136 -0.0193 0.1575 0.0118 0.0795 55 N2 2px -0.2499 -0.3492 0.1212 0.0292 -0.0124 -0.0370 -0.0058 -0.0444 56 N2 2px 0.5841 0.6920 -0.4999 -0.1229 -0.0026 0.5553 -0.0620 0.2848 57 N2 2pz -0.3531 -0.4198 0.1748 -0.0216 0.0029 0.1234 0.0047 0.0223 58 N2 2pz 1.3212 0.8752 -0.6515 0.0974 0.0879 -0.7000 0.0235 -0.0970 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9912 1.9890 1.9853 1.9785 1.9772 1.9744 1.0191 0.9581 0.0202 0.0179 1 FE 2py 0.0601 -0.1107 -0.0939 0.0142 -0.0048 0.0232 0.0010 0.0024 -0.0273 0.0038 2 FE 2py 0.3942 -0.7318 -0.6291 0.0967 -0.0327 0.1589 0.0073 0.0174 -0.2220 0.0326 3 FE 2py 0.2160 -0.3595 -0.3570 0.0317 -0.0115 0.0696 -0.0107 -0.0067 0.0789 0.0060 4 FE 2py 0.0692 -0.0515 0.1100 -0.0229 0.0084 -0.0585 0.0157 -0.0075 0.3302 -0.1221 5 FE 2py 0.0374 -0.1570 0.2554 0.0581 -0.0147 -0.0046 0.0519 0.0461 -0.0838 0.0002 6 FE 3d2- -0.0135 -0.0352 0.0379 -0.0594 0.0136 0.0629 -1.2153 0.3738 -0.1747 -0.0173 7 FE 3d2- -0.0067 -0.0405 0.0498 -0.0454 0.0107 0.0356 -0.3164 0.1018 0.1734 -0.0147 8 FE 3d2- 0.0180 -0.1151 0.1893 0.0424 -0.0128 0.0480 0.0903 0.0662 -0.0459 0.0621 9 FE 3d1- -0.0334 -0.0496 0.0628 0.0707 -0.0228 0.1075 -0.3949 -1.2129 0.1445 0.0744 10 FE 3d1- -0.0217 -0.0628 0.0824 0.0552 -0.0164 0.0531 -0.0961 -0.3091 -0.0987 -0.1308 11 FE 3d1- 0.0240 -0.1013 0.1681 0.0517 -0.0145 0.0268 0.0593 0.0694 -0.1574 0.0508 12 FE 4f3- -0.0001 0.0001 0.0007 -0.0008 -0.0034 -0.0001 0.0001 0.0001 -0.0007 0.0001 13 FE 4f2- 0.0017 0.0003 0.0011 0.0031 -0.0008 -0.0033 -0.0011 -0.0002 -0.0107 -0.0020 14 FE 4f1- 0.0003 0.0020 0.0017 -0.0012 0.0004 -0.0035 -0.0004 -0.0002 0.0024 0.0008 15 H2 1s -0.1145 -0.1148 0.0014 -0.0322 0.0213 -0.3413 -0.0340 -0.0465 0.0384 -0.5827 16 H2 1s -0.0277 0.0741 -0.1567 -0.0317 0.0134 -0.1478 -0.0692 -0.0666 0.1071 -0.6935 17 O1 2py 0.0360 -0.0253 0.0235 -0.5392 -0.2306 0.0616 0.0469 -0.0623 -0.6603 -0.1477 18 O1 2py 0.0260 -0.0135 0.0041 -0.4517 -0.1958 0.0551 0.0404 -0.0606 0.3991 0.1119 19 O1 2py -0.0188 0.0924 -0.1549 -0.1229 -0.0566 0.0057 -0.0378 -0.0428 0.1909 0.0502 20 O23 1s 0.5540 0.2933 0.0544 0.0417 -0.0075 -0.0726 -0.0810 -0.0687 -0.1988 -0.3879 21 O23 1s -0.6749 -0.2644 -0.1885 -0.1188 0.0241 0.1577 0.1267 0.0915 0.1067 0.2529 22 O23 2px -0.0433 0.0672 -0.0274 0.2622 -0.7184 0.2597 0.0041 0.1050 0.7628 -0.4339 23 O23 2px -0.0529 0.0586 -0.0436 0.2123 -0.6037 0.2108 0.0137 0.1055 -0.3995 0.0292 24 O23 2px 0.0046 -0.0063 0.0288 0.0404 -0.1656 0.0373 0.0298 0.0356 -0.1875 -0.0267 25 O23 2py -0.0049 0.0643 -0.0036 -0.0821 0.3658 0.6528 0.1013 0.0566 -0.0097 -1.0515 26 O23 2py -0.0410 0.0733 -0.0701 -0.0778 0.3108 0.5422 0.1049 0.0609 0.1139 0.2772 27 O23 2py -0.0304 0.1736 -0.2609 -0.0469 0.0968 0.0962 -0.0235 -0.0241 0.0694 0.0603 28 N1 1s 0.0244 -0.1013 0.1616 0.0292 -0.0080 0.0146 0.0210 0.0237 -0.0462 -0.0071 29 N1 2px -0.0629 0.2529 -0.4146 -0.0746 0.0155 -0.0354 -0.0710 -0.0632 0.1039 0.0089 30 N1 2px -0.0615 0.2629 -0.4290 -0.0662 0.0214 -0.0460 -0.1028 -0.1009 0.0652 -0.0557 31 N1 2py -0.1063 0.4320 -0.7073 -0.1207 0.0360 -0.0622 -0.1141 -0.1179 0.1686 0.0083 32 N1 2py -0.1434 0.5283 -0.8724 -0.1430 0.0373 -0.0645 -0.1978 -0.1872 0.1295 -0.0640 33 N1 2pz -0.0904 0.3603 -0.5899 -0.0906 0.0250 -0.0519 -0.0928 -0.0998 0.1047 0.0015 34 N1 2pz -0.0986 0.3927 -0.6456 -0.1316 0.0357 -0.0508 -0.1515 -0.1425 0.1995 -0.0513 35 N2 2py 0.0013 -0.0028 0.0051 0.0021 -0.0033 -0.0008 0.0044 -0.0043 -0.0058 -0.0036 36 N2 2py -0.0187 0.0370 -0.0653 -0.0131 0.0046 0.0078 -0.0100 -0.0063 0.0081 0.0165 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0130 0.0097 0.0074 0.0055 0.0036 0.0026 0.0022 0.0020 0.0019 0.0015 1 FE 2py 0.0001 0.0702 -0.0438 0.0513 0.0211 -0.1275 0.0054 0.0042 -0.0008 0.0492 2 FE 2py 0.0005 0.6173 -0.3962 0.4904 0.2128 -1.4072 0.0487 0.0423 -0.0089 0.6825 3 FE 2py -0.0003 -0.3857 0.3225 -0.4387 -0.2171 1.7382 -0.0591 -0.0738 0.0108 -0.9806 4 FE 2py -0.0004 -0.8444 0.5136 -0.4691 0.5424 -0.5753 -0.5067 0.4046 -0.0262 0.5976 5 FE 2py 0.0002 -0.1279 -0.2058 0.0181 -0.3701 -0.0670 0.0606 0.0259 -0.0024 0.1021 6 FE 3d2- 0.0007 -0.3768 -0.0362 0.6726 0.1026 0.1801 0.0272 -0.0143 0.0026 0.1021 7 FE 3d2- -0.0005 0.5851 0.2166 -1.4736 -0.0660 -0.5629 0.0163 0.0050 -0.0038 -0.2349 8 FE 3d2- 0.0009 0.2238 -0.2666 0.0800 0.0054 0.3384 0.1283 -0.0802 0.0147 0.6847 9 FE 3d1- -0.0009 -0.1443 -0.7271 -0.1184 -0.0198 0.1089 -0.0710 0.0262 -0.0015 0.0244 10 FE 3d1- 0.0013 0.2599 1.4941 0.0584 0.3328 -0.4368 0.3367 -0.1489 0.0105 0.0643 11 FE 3d1- -0.0012 0.0549 -0.0504 0.1061 -0.0944 0.3307 0.2368 -0.1435 0.0207 0.5442 12 FE 4f3- -0.0202 0.0023 -0.0017 0.0023 0.0005 -0.0122 -0.0124 0.0537 1.4114 -0.0151 13 FE 4f2- -0.0002 -0.0131 -0.0002 -0.0223 0.0162 -0.0964 0.3548 -1.3033 0.0481 -0.2374 14 FE 4f1- 0.0000 0.0022 -0.0352 -0.0123 0.0260 -0.0729 1.2566 0.4695 -0.0121 -0.3513 15 H2 1s 0.0009 0.1288 0.0463 0.2232 -0.0548 -0.3402 -0.3897 0.1509 -0.0253 -1.1876 16 H2 1s 0.0002 0.1151 0.0334 0.1392 0.0347 -0.2878 -0.5296 0.1280 -0.0198 -0.7071 17 O1 2py 0.5417 -0.1955 -0.0325 -0.2544 -0.0187 -0.0897 -0.0260 0.0152 0.0051 0.0224 18 O1 2py -0.5112 0.2223 0.0993 0.4651 0.0324 0.2122 0.0935 -0.0473 0.0024 -0.0457 19 O1 2py -0.3256 0.1618 0.1442 0.1763 0.1205 -0.0023 0.0224 -0.0907 -0.0595 -0.3116 20 O23 1s 0.0018 1.0372 0.1733 0.2062 -0.5403 1.1574 -0.1144 0.1547 -0.0021 0.4591 21 O23 1s 0.0010 0.1284 -0.0772 0.1717 -0.4809 1.1771 -0.3356 0.3902 -0.0185 0.6942 22 O23 2px 0.9303 -0.0017 -0.1180 0.1957 0.0762 0.0617 0.1509 -0.0671 0.0176 0.2158 23 O23 2px -0.8772 -0.1027 -0.1608 -0.2108 -0.1761 -0.1622 -0.5629 0.2428 -0.0296 -0.7212 24 O23 2px -0.5641 0.0254 -0.1108 -0.0560 0.0039 0.1030 -0.1256 0.0434 -0.1092 0.0835 25 O23 2py -0.5365 -0.3934 -0.2676 -0.1699 0.0950 -0.0728 0.2095 -0.0871 0.0054 0.4186 26 O23 2py 0.5060 0.2653 -0.0818 0.5643 -0.2408 0.1439 -0.7885 0.3264 -0.0384 -1.3402 27 O23 2py 0.3261 0.3743 0.0962 0.2601 0.2487 0.1716 -0.1730 -0.0941 0.0671 -0.4837 28 N1 1s 0.0001 0.0740 -0.0667 -0.0081 0.3470 0.0638 -0.0249 0.0079 -0.0019 -0.0972 29 N1 2px -0.0186 -0.0918 0.1637 -0.0858 -0.5531 -0.1643 0.0448 -0.0177 0.0045 0.1391 30 N1 2px 0.0108 -0.0701 0.4414 -0.2959 0.9732 -0.0258 -0.1211 0.0382 0.0579 -0.1421 31 N1 2py 0.0103 -0.2168 0.3412 -0.0630 -0.9630 -0.3064 0.0777 -0.0107 0.0023 0.2959 32 N1 2py -0.0062 0.1779 0.6639 -0.4748 1.7356 0.0902 -0.1146 0.0428 -0.0383 -0.2015 33 N1 2pz -0.0003 -0.1763 0.2903 -0.0382 -0.7672 -0.2124 0.1003 -0.0198 0.0043 0.2825 34 N1 2pz 0.0006 0.0759 0.5199 -0.4339 1.4082 -0.0451 -0.0924 0.1136 -0.0089 -0.0933 35 N2 2py -0.0106 -0.0290 0.0290 0.0427 -0.0029 -0.0111 0.0004 0.0098 0.0005 0.0275 36 N2 2py 0.0068 0.1506 -0.0504 0.0194 0.0267 0.0669 0.0477 -0.0081 0.0367 0.0207 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0037 -0.0006 0.0004 -0.0009 0.0059 0.0002 0.0048 -0.0044 -0.0179 -0.0059 2 FE 2py 0.1263 -0.0843 0.0584 -0.0190 0.1425 -0.0059 -0.1677 -0.1572 0.1387 0.0158 3 FE 2py -0.2348 0.2022 -0.0511 0.0390 -0.2932 0.0094 0.2957 0.3706 -0.3045 -0.0355 4 FE 2py 2.1115 -1.5061 -0.7030 -0.0001 0.0790 -0.0006 -0.3629 -1.2904 0.4526 0.4963 5 FE 2py -0.1334 -0.1384 0.1334 0.0128 -0.0624 -0.0149 -0.5594 -1.0811 -0.7434 -0.7827 6 FE 3d2- 0.0841 0.0066 -0.1452 0.0074 -0.0367 -0.0006 -0.0202 -0.1407 -0.1075 -0.0092 7 FE 3d2- -0.5704 0.0861 0.6745 -0.0453 0.2530 -0.0030 -0.0256 0.6507 0.6051 0.0633 8 FE 3d2- 0.4109 0.7302 -1.7579 0.0966 -0.5286 0.0288 0.6846 -2.1336 -3.5639 -0.4111 9 FE 3d1- 0.3351 -0.0276 -0.0212 0.0087 -0.0660 0.0041 0.0907 0.0678 0.0303 -0.0354 10 FE 3d1- -1.5600 0.3149 0.2699 -0.0681 0.4918 -0.0203 -0.4367 -0.2681 -0.0764 0.1930 11 FE 3d1- 0.7635 0.9762 0.9154 0.1482 -1.1245 -0.0190 -0.0914 2.3836 0.4814 0.0496 12 FE 4f3- 0.0034 -0.0041 0.0009 0.0087 0.0020 -0.0606 0.0029 -0.0027 0.0008 -0.0006 13 FE 4f2- 0.2676 -0.1880 -0.0105 -0.0026 0.0170 0.0010 -0.0001 -0.0767 0.0237 -0.0189 14 FE 4f1- 0.2102 -0.1222 -0.1128 0.0041 -0.0216 0.0008 0.0202 -0.0179 0.0271 0.0283 15 H2 1s 0.7720 0.8667 0.2061 0.0118 -0.0801 -0.0032 -0.0170 -0.2030 -0.6397 -0.5808 16 H2 1s -0.1263 -2.2855 -1.2049 0.2429 -1.7371 0.0464 0.9553 1.0522 0.4642 2.4612 17 O1 2py 0.0300 0.0892 -0.2718 0.1578 0.1329 -0.1653 0.2572 -0.0499 0.1064 -0.0345 18 O1 2py -0.1389 -0.1204 0.7651 -0.3794 -0.3727 0.4456 -0.7449 0.3189 -0.2277 0.1568 19 O1 2py -0.3217 0.4070 0.2689 0.7684 0.2922 -1.2272 0.9022 1.6349 1.9186 0.1431 20 O23 1s 1.4706 -0.6735 -0.2209 -0.1568 1.1458 0.0019 -0.1669 -1.0165 1.1527 -0.0321 21 O23 1s 2.4693 -1.4075 -0.2612 -0.3757 2.7292 -0.0016 -0.5706 -2.5185 2.6468 -0.4220 22 O23 2px -0.2081 0.1946 0.3949 0.2794 0.1697 -0.3185 -0.3072 0.0265 -0.0097 0.0618 23 O23 2px 1.0474 -0.7076 -1.2780 -0.6603 -0.5550 0.8742 0.9919 -0.3635 -0.1076 -0.1846 24 O23 2px 0.5302 -0.1392 -0.6506 1.4886 -0.3522 -2.1828 -0.1621 -1.0307 -1.8092 1.3829 25 O23 2py -0.2998 0.5243 0.1170 -0.2351 0.4218 0.1703 -0.0752 -0.0446 0.1927 0.0383 26 O23 2py 1.5346 -1.4871 -0.6293 0.6237 -1.3684 -0.4528 0.3847 -0.0179 -0.6314 -0.0062 27 O23 2py 0.2792 0.6166 -0.6944 -0.7308 -0.6723 1.2911 1.1246 1.5548 0.6739 2.6792 28 N1 1s -0.0544 0.0001 0.0406 -0.0030 0.0171 0.0000 0.0091 0.0168 -0.1254 0.9818 29 N1 2px 0.0325 0.2692 -0.4635 0.8614 -0.2084 0.6791 -0.6231 -0.0121 0.1846 -0.5071 30 N1 2px 0.2019 -0.2367 0.3212 0.4676 0.0228 0.7739 -0.8905 0.8131 1.2800 1.0074 31 N1 2py 0.1665 0.0185 -0.3017 -0.5050 0.2881 -0.4270 -0.1775 0.5348 -0.6136 -0.1236 32 N1 2py -0.1176 -0.4076 -0.0768 -0.3804 0.8101 -0.4886 -0.2730 0.3052 0.1639 0.4986 33 N1 2pz 0.0478 0.2062 0.5496 0.0688 -0.6086 0.0413 0.6836 -0.6096 0.2341 0.7908 34 N1 2pz -0.0746 -0.3553 0.1076 -0.0482 0.2571 0.0481 0.8029 -1.0841 0.3170 -0.8767 35 N2 2py 0.0542 -0.2220 0.2624 0.3918 0.5238 0.4251 0.4112 0.2870 -0.4678 0.3796 36 N2 2py -0.2346 0.0064 -0.3105 0.1990 0.5002 0.4946 0.5782 -0.5384 -1.0301 -0.6264 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0741 -0.0008 0.0610 0.1093 1.7305 0.3168 2 FE 2py 0.0194 -0.0004 0.0093 0.0221 1.1792 0.2298 3 FE 2py -0.1109 0.0001 0.0620 0.1004 -0.6827 -0.1535 4 FE 2py 0.4156 -0.0094 0.4044 -0.5798 0.0079 1.4633 5 FE 2py 0.2949 0.0011 -0.3258 -0.2991 0.7623 -3.7433 6 FE 3d2- 0.0365 0.0000 -0.0006 0.0024 -0.0007 0.0006 7 FE 3d2- -0.1986 0.0010 -0.0467 -0.0301 0.0267 -0.0146 8 FE 3d2- -0.0451 -0.0135 1.2749 1.0751 -0.4325 0.9955 9 FE 3d1- 0.0168 -0.0001 0.0054 -0.0038 -0.0045 -0.0064 10 FE 3d1- -0.1272 0.0013 -0.0599 0.0428 0.0501 0.0180 11 FE 3d1- 0.6503 0.0017 0.1002 0.1468 -0.1143 0.4298 12 FE 4f3- -0.0004 0.0373 -0.0003 -0.0006 0.0000 -0.0002 13 FE 4f2- -0.0164 0.0001 -0.0124 -0.0043 -0.0019 0.0070 14 FE 4f1- 0.0170 0.0000 0.0000 0.0027 -0.0048 0.0038 15 H2 1s 0.3622 0.0107 -0.6424 0.2382 -0.0298 -0.0618 16 H2 1s -1.4857 -0.0568 3.6558 -1.1164 -0.4979 1.4998 17 O1 2py -0.0074 -0.0088 -0.0167 -0.0118 -0.0048 0.0275 18 O1 2py 0.0728 -0.0152 0.0486 0.0625 0.0285 -0.1959 19 O1 2py -0.3009 0.4002 -0.2585 -0.4982 -0.1747 0.9926 20 O23 1s 0.0158 0.0025 -0.4245 -0.3434 0.1214 -0.2259 21 O23 1s 0.2224 0.0162 -1.7331 -0.9068 0.5115 -0.8429 22 O23 2px -0.0007 -0.0147 0.0003 0.0170 0.0330 -0.0273 23 O23 2px -0.0540 -0.0311 0.1570 -0.1566 -0.1328 0.2615 24 O23 2px -0.4865 0.6553 2.4162 0.1634 -0.4571 1.5397 25 O23 2py -0.0159 0.0092 -0.0321 0.0056 0.0477 0.0076 26 O23 2py 0.0521 0.0094 0.3705 -0.1466 -0.1730 0.0607 27 O23 2py -1.4450 -0.4494 3.6348 -0.7031 -1.1429 4.6571 28 N1 1s -1.4229 0.0146 -1.1740 -0.1467 0.0216 -0.2730 29 N1 2px -0.6471 1.0108 0.0351 0.1178 -0.0328 0.0483 30 N1 2px 0.8890 -1.7743 -0.2919 -0.4945 0.1593 -0.0150 31 N1 2py -0.1857 -0.5845 -0.1549 -0.7707 0.0763 -0.1017 32 N1 2py 0.0429 1.0313 0.1136 1.6887 -0.3298 1.1211 33 N1 2pz 0.3773 0.0042 -0.1997 0.7295 0.0352 -0.2142 34 N1 2pz -0.8888 -0.0090 0.3527 -1.5264 -0.1613 1.2136 35 N2 2py 0.4677 0.5820 -0.0838 -0.4934 0.0671 -0.0937 36 N2 2py -0.7488 -1.0235 0.2671 1.2848 -0.3041 0.5760 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9968 1.9902 1.9896 1.9858 1.9853 1.9756 1.9722 1.4055 1.0581 0.9829 1 FE 1s -0.5926 -0.0707 0.0000 -0.1391 0.0029 -0.1037 0.0030 0.0049 0.0004 -0.0001 2 FE 1s -1.0472 -0.1314 0.0001 -0.2697 0.0056 -0.2078 0.0060 0.0073 0.0010 -0.0001 3 FE 1s -0.6835 -0.1072 -0.0001 -0.2118 0.0043 -0.1779 0.0049 0.0329 0.0005 -0.0004 4 FE 1s -0.0341 -0.0922 -0.0003 -0.1499 0.0026 0.5209 -0.0145 -0.1830 -0.0027 0.0008 5 FE 1s -0.0404 0.4356 0.0021 0.7343 -0.0100 -0.8986 0.0323 0.1198 0.0022 -0.0011 6 FE 1s 0.0167 -0.0462 -0.0001 -0.1150 0.0024 0.0121 -0.0001 -0.0124 0.0000 -0.0001 7 FE 2px 0.0000 0.0007 -0.1283 -0.0019 -0.0899 -0.0011 -0.0299 0.0000 0.0007 0.0022 8 FE 2px -0.0002 0.0049 -0.8466 -0.0126 -0.6025 -0.0078 -0.2061 0.0001 0.0055 0.0161 9 FE 2px -0.0001 0.0026 -0.4366 -0.0071 -0.3330 -0.0031 -0.0803 0.0000 -0.0077 -0.0063 10 FE 2px 0.0000 0.0001 -0.0248 -0.0015 0.0005 0.0078 0.2098 -0.0005 -0.0403 -0.0750 11 FE 2px 0.0000 0.0019 -0.2085 0.0070 0.3799 -0.0018 -0.0678 -0.0003 0.0591 0.0803 12 FE 2pz -0.0031 0.1381 0.0010 -0.0746 0.0013 0.0230 -0.0007 0.0017 0.0000 0.0000 13 FE 2pz -0.0200 0.9134 0.0067 -0.5006 0.0088 0.1576 -0.0047 0.0114 0.0000 -0.0001 14 FE 2pz -0.0033 0.4569 0.0033 -0.3207 0.0056 0.0935 -0.0029 -0.0047 0.0000 0.0001 15 FE 2pz -0.0646 0.2748 0.0010 0.5959 -0.0132 -0.3480 0.0095 0.1544 0.0008 -0.0009 16 FE 2pz -0.0395 0.0649 0.0001 0.1934 -0.0049 0.1001 -0.0041 0.0071 -0.0004 0.0001 17 FE 3d0 0.0064 0.0195 0.0006 0.0115 -0.0016 -0.1009 0.0061 -1.2453 -0.0030 0.0092 18 FE 3d0 0.0020 0.0044 0.0003 -0.0164 -0.0002 -0.0352 0.0024 -0.4261 -0.0013 0.0024 19 FE 3d0 0.0557 -0.2267 -0.0009 -0.4886 0.0099 0.2584 -0.0078 -0.0970 -0.0008 0.0002 20 FE 3d1+ -0.0001 0.0000 -0.0291 0.0010 0.0675 -0.0027 -0.0986 -0.0007 -1.1807 -0.4651 21 FE 3d1+ -0.0003 0.0001 -0.0463 0.0011 0.0923 -0.0027 -0.0747 -0.0002 -0.3374 -0.0972 22 FE 3d1+ 0.0002 0.0015 -0.1937 0.0069 0.3617 -0.0053 -0.1500 0.0003 0.1131 0.1525 23 FE 3d2+ 0.0000 -0.0001 0.0095 -0.0010 -0.0409 0.0023 0.1234 0.0099 -0.4333 1.1869 24 FE 3d2+ -0.0001 -0.0004 0.0260 -0.0016 -0.0616 0.0017 0.0804 0.0032 -0.1470 0.3044 25 FE 3d2+ 0.0002 0.0001 -0.0248 0.0001 0.0381 0.0013 0.0485 -0.0001 -0.0061 -0.0260 26 FE 4f0 0.0001 0.0007 -0.0006 -0.0011 0.0010 0.0037 -0.0005 -0.0006 0.0002 0.0001 27 FE 4f1+ 0.0001 -0.0006 0.0019 -0.0004 0.0013 0.0000 -0.0006 0.0000 -0.0001 0.0001 28 FE 4f2+ -0.0001 0.0004 0.0011 0.0008 -0.0011 -0.0002 -0.0025 0.0001 0.0001 0.0009 29 FE 4f3+ 0.0000 -0.0006 -0.0001 -0.0006 -0.0001 0.0034 -0.0001 -0.0007 0.0000 0.0000 30 O1 2pz -0.0200 -0.0277 -0.0785 0.0115 0.0337 0.3348 0.4476 -0.0527 -0.0269 -0.1020 31 O1 2pz -0.0157 -0.0224 -0.0826 0.0102 0.0594 0.2731 0.3613 -0.0455 -0.0258 -0.0941 32 O1 2pz 0.0335 -0.1527 0.0846 -0.3070 -0.1640 0.2080 0.0860 -0.0485 -0.0425 -0.0556 33 O23 2pz -0.0397 -0.0561 0.0772 0.0223 -0.0353 0.6260 -0.4777 -0.1065 0.0262 0.1045 34 O23 2pz -0.0311 -0.0456 0.0814 0.0176 -0.0607 0.5109 -0.3858 -0.0915 0.0255 0.0961 35 O23 2pz 0.0672 -0.3033 -0.0865 -0.6056 0.1810 0.4082 -0.1068 -0.0976 0.0417 0.0567 36 N1 1s -0.0216 0.0655 -0.0549 0.1366 0.0949 -0.0243 -0.0218 0.0078 0.0115 0.0166 37 N1 2px 0.0474 -0.1569 0.1282 -0.3369 -0.2287 0.0630 0.0617 -0.0147 -0.0430 -0.0440 38 N1 2px 0.0472 -0.1605 0.2556 -0.3436 -0.4484 0.0873 0.0619 -0.0278 -0.0831 -0.1190 39 N1 2py 0.0821 -0.2715 0.2355 -0.5833 -0.4143 0.1085 0.0844 -0.0256 -0.0494 -0.0864 40 N1 2py 0.0817 -0.2759 0.2135 -0.5874 -0.3788 0.1505 0.1025 -0.0480 -0.0762 -0.1050 41 N1 2pz 0.0664 -0.2164 0.1931 -0.4678 -0.3403 0.0758 0.0713 -0.0379 -0.0508 -0.0653 42 N1 2pz 0.0751 -0.2537 0.2300 -0.5328 -0.4089 0.1339 0.1008 -0.0245 -0.0829 -0.1157 43 N2 1s -0.0108 0.0320 0.0553 0.0655 -0.0988 -0.0111 0.0232 0.0041 -0.0116 -0.0167 44 N2 2px -0.0474 0.1533 0.2698 0.3231 -0.4928 -0.0577 0.1108 0.0153 -0.0647 -0.0973 45 N2 2px -0.0471 0.1553 0.3143 0.3239 -0.5714 -0.0811 0.1286 0.0279 -0.1074 -0.1509 46 N2 2pz 0.0331 -0.1056 -0.1942 -0.2239 0.3537 0.0344 -0.0754 -0.0195 0.0509 0.0656 47 N2 2pz 0.0375 -0.1237 -0.2311 -0.2541 0.4235 0.0617 -0.1078 -0.0124 0.0831 0.1160 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0231 0.0175 0.0116 0.0074 0.0069 0.0056 0.0050 0.0047 0.0035 0.0034 1 FE 1s 0.2058 -0.0036 -0.1307 -0.0025 0.0010 -0.0449 -0.3972 -0.0060 0.0067 0.1478 2 FE 1s 0.5639 -0.0106 -0.3717 -0.0085 0.0036 -0.1908 -1.4071 -0.0219 0.0253 0.5546 3 FE 1s 0.1499 -0.0003 -0.1165 0.0031 -0.0012 0.2052 0.5077 0.0104 -0.0111 -0.2395 4 FE 1s -1.8658 0.0271 1.8024 0.0181 -0.0085 -0.1771 3.8299 0.0434 -0.0983 -2.1596 5 FE 1s 3.4663 -0.0448 -4.2145 -0.0328 0.0170 -4.6381 3.6333 0.0463 0.3224 6.4058 6 FE 1s 0.0726 -0.0005 -0.1202 -0.0010 0.0015 -0.3744 0.5156 0.0058 0.0075 0.1206 7 FE 2px -0.0007 -0.0443 -0.0001 0.0329 -0.0460 -0.0011 0.0012 -0.1110 0.0579 -0.0029 8 FE 2px -0.0054 -0.3666 -0.0005 0.3016 -0.4209 -0.0104 0.0116 -1.0851 0.5996 -0.0309 9 FE 2px 0.0012 0.1155 -0.0001 -0.2113 0.3342 0.0087 -0.0105 1.0387 -0.6686 0.0351 10 FE 2px 0.0172 0.9559 0.0046 -0.6094 1.1583 0.0211 -0.0196 1.2248 -1.2169 0.0519 11 FE 2px -0.0010 -0.0269 -0.0007 -0.2083 -0.1387 0.0025 -0.0084 0.6562 0.3125 -0.0169 12 FE 2pz -0.0044 0.0000 -0.0620 -0.0004 0.0005 -0.0874 0.0854 0.0015 0.0008 0.0283 13 FE 2pz -0.0396 0.0002 -0.5288 -0.0041 0.0049 -0.8305 0.8256 0.0148 0.0081 0.3007 14 FE 2pz -0.0398 0.0007 0.3637 0.0032 -0.0038 0.6557 -0.7645 -0.0143 -0.0086 -0.3450 15 FE 2pz 0.4742 -0.0040 0.6188 0.0052 -0.0077 2.4076 -2.8713 -0.0367 -0.0745 -1.2686 16 FE 2pz -0.6089 0.0077 0.8422 0.0068 -0.0050 1.2928 -1.2087 -0.0145 -0.0572 -1.0746 17 FE 3d0 -0.2049 0.0031 -0.5988 0.0013 -0.0029 0.6212 0.0236 -0.0041 0.0007 0.0176 18 FE 3d0 0.1759 -0.0031 1.1244 -0.0038 0.0077 -1.6600 0.0537 0.0113 -0.0010 -0.0464 19 FE 3d0 -0.5673 0.0085 0.5132 0.0044 0.0002 -0.3352 0.8527 0.0078 -0.0078 -0.2621 20 FE 3d1+ -0.0008 -0.0257 0.0002 -0.6079 -0.5457 -0.0001 -0.0011 0.0822 -0.1380 0.0047 21 FE 3d1+ 0.0020 0.0750 -0.0003 1.1997 1.2150 -0.0007 0.0063 -0.4945 0.2508 -0.0070 22 FE 3d1+ -0.0062 -0.3810 -0.0042 0.2619 -0.5158 -0.0064 0.0032 -0.0494 0.2801 -0.0158 23 FE 3d2+ -0.0029 -0.1570 0.0037 -0.5392 0.4719 0.0033 0.0068 -0.3354 0.1247 -0.0056 24 FE 3d2+ 0.0027 0.1114 -0.0067 0.8951 -0.9867 -0.0052 -0.0165 0.9171 -0.2314 0.0102 25 FE 3d2+ 0.0064 0.2179 0.0002 0.0964 0.0861 0.0015 -0.0025 0.1379 -0.0628 0.0005 26 FE 4f0 -0.0062 -0.0006 0.0191 0.0004 0.0009 -0.0606 -0.0346 -0.0031 0.0030 -0.0244 27 FE 4f1+ -0.0004 -0.0125 -0.0002 0.0156 -0.0030 -0.0013 0.0015 -0.0024 0.0325 -0.0024 28 FE 4f2+ -0.0001 -0.0007 0.0011 -0.0039 0.0100 0.0036 -0.0029 0.0253 -0.0203 -0.0005 29 FE 4f3+ -0.0033 0.0009 0.0020 -0.0014 0.0018 -0.0202 -0.0450 0.0045 -0.0035 -0.0090 30 O1 2pz 0.4326 -0.6958 0.0840 0.0670 0.1890 0.2307 0.2377 0.2716 -0.0346 -0.0108 31 O1 2pz -0.1450 0.3994 -0.0852 0.0211 -0.0449 -0.3166 -0.5165 -0.6821 0.2022 0.0517 32 O1 2pz -0.5154 0.1446 0.3942 0.1320 -0.1060 0.1096 -0.3629 -0.7628 0.2086 -0.6151 33 O23 2pz 0.8962 0.6734 0.1675 -0.0626 -0.1959 0.4530 0.4862 -0.2659 0.0323 -0.0274 34 O23 2pz -0.3039 -0.3883 -0.1704 -0.0288 0.0548 -0.6172 -1.0624 0.6682 -0.1939 0.1294 35 O23 2pz -1.0400 -0.1269 0.7853 -0.1261 0.1083 0.2342 -0.7560 0.7487 -0.2937 -1.2069 36 N1 1s 0.0830 -0.0324 -0.1305 0.0240 -0.0250 -0.0999 0.0010 -0.0964 -0.2098 -0.2668 37 N1 2px -0.1822 0.1149 0.2287 0.0413 0.1071 0.1913 0.0280 0.1632 0.3454 0.3924 38 N1 2px -0.2208 0.0148 0.2689 0.0470 0.3857 0.1404 0.0078 -0.2968 -0.6082 -0.9485 39 N1 2py -0.3173 0.1011 0.3962 -0.1294 0.1763 0.3314 0.0497 0.2314 0.5758 0.6800 40 N1 2py -0.3767 0.1762 0.4644 0.1409 0.4110 0.2419 0.0129 -0.3985 -0.9563 -1.6482 41 N1 2pz -0.2243 0.0933 0.4298 -0.0157 0.1432 0.1892 0.0408 0.2197 0.4700 0.5918 42 N1 2pz -0.3070 0.1640 0.2388 0.0429 0.4702 0.0929 -0.1510 -0.3022 -0.8604 -1.3630 43 N2 1s 0.0422 0.0303 -0.0655 -0.0249 0.0271 -0.0491 -0.0008 0.0968 0.1905 -0.1475 44 N2 2px 0.1863 0.1365 -0.2292 -0.0954 0.2141 -0.1872 -0.0317 0.2829 0.6137 -0.4370 45 N2 2px 0.2231 0.1500 -0.2647 0.1379 0.5489 -0.1375 0.0003 -0.4926 -0.9923 1.0252 46 N2 2pz -0.1142 -0.0878 0.2157 0.0183 -0.1481 0.0918 0.0232 -0.2196 -0.4268 0.3269 47 N2 2pz -0.1573 -0.1588 0.1168 -0.0411 -0.4677 0.0426 -0.0796 0.3005 0.7584 -0.7380 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0020 0.0019 0.0019 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s -0.1650 0.0084 -0.4165 0.0053 -0.0762 -0.0008 0.6953 -0.0099 0.0497 -0.0005 2 FE 1s -0.6792 0.0366 -1.8161 0.0219 -0.3517 -0.0036 3.4937 -0.0498 0.2514 -0.0029 3 FE 1s 0.5036 -0.0347 1.6789 -0.0156 0.4002 0.0031 -4.4148 0.0396 -0.1823 0.0047 4 FE 1s 0.7123 0.0143 -0.4584 -0.0117 -0.4312 0.0027 7.6480 -0.2631 1.4884 -0.0083 5 FE 1s 4.5317 -0.1082 5.8148 -0.1992 -0.4786 -0.0037 9.8683 0.2675 -1.7893 -0.0178 6 FE 1s 0.4038 -0.0051 0.3619 -0.0099 -0.0327 0.0004 1.0958 -0.1447 0.8751 -0.0007 7 FE 2px -0.0001 -0.0086 -0.0007 -0.0220 0.0027 -0.0856 -0.0002 -0.0097 -0.0016 -0.0031 8 FE 2px -0.0003 -0.1017 -0.0071 -0.2545 0.0314 -1.1187 -0.0011 -0.1240 -0.0201 -0.1216 9 FE 2px -0.0010 0.1479 0.0103 0.3716 -0.0434 1.6383 0.0017 0.3248 0.0529 0.2325 10 FE 2px 0.0143 -0.3749 -0.0209 -0.8683 0.0866 -3.5098 -0.0061 -2.7950 -0.4559 -1.0472 11 FE 2px 0.0018 -0.0363 -0.0011 -0.0261 -0.0010 -0.4791 0.0006 0.0667 0.0117 -0.3276 12 FE 2pz -0.0585 0.0010 -0.0775 0.0020 0.0055 -0.0004 -0.0334 0.0000 0.0001 0.0000 13 FE 2pz -0.6490 0.0129 -0.9493 0.0237 0.0547 -0.0031 -0.5669 0.0139 -0.0852 0.0010 14 FE 2pz 0.9214 -0.0187 1.3387 -0.0371 -0.0998 0.0043 1.0939 -0.0159 0.0971 -0.0022 15 FE 2pz -2.7402 0.0496 -3.2766 0.1286 0.5813 -0.0071 -7.1935 -0.0253 0.1428 0.0160 16 FE 2pz -1.2446 0.0237 -1.4034 0.0472 0.1522 -0.0004 -3.0432 0.1037 -0.6107 0.0055 17 FE 3d0 -0.0294 0.0031 -0.1385 0.0073 0.0309 -0.0001 -0.1989 -0.0316 0.1915 0.0005 18 FE 3d0 0.2190 -0.0115 0.5654 -0.0294 -0.1371 0.0008 1.0684 0.1289 -0.7848 -0.0029 19 FE 3d0 0.6359 0.0006 0.2824 -0.0054 -0.0798 0.0033 1.3602 -0.4930 3.0123 0.0018 20 FE 3d1+ 0.0017 0.0110 -0.0007 -0.0358 0.0026 -0.1705 -0.0001 -0.0396 -0.0068 0.1815 21 FE 3d1+ -0.0049 -0.0118 0.0035 0.1451 -0.0109 0.6862 0.0003 0.2508 0.0413 -0.6905 22 FE 3d1+ 0.0029 0.2988 0.0080 0.2954 -0.0468 0.2338 0.0078 2.2886 0.3683 3.4339 23 FE 3d2+ -0.0016 0.0114 0.0014 0.0182 -0.0010 0.1497 -0.0002 -0.0422 -0.0075 0.1739 24 FE 3d2+ 0.0046 -0.0436 -0.0044 -0.0709 0.0048 -0.5344 0.0000 0.0642 0.0133 -0.6609 25 FE 3d2+ 0.0000 -0.0285 -0.0007 -0.1186 0.0073 -0.1259 -0.0013 -1.1133 -0.1864 2.4500 26 FE 4f0 1.1992 0.0227 -0.7181 0.0133 -0.0780 0.0034 -0.1750 0.0085 -0.0708 0.0001 27 FE 4f1+ -0.0094 1.3929 0.0230 -0.2125 0.0191 -0.0325 -0.0006 -0.0773 -0.0122 -0.0576 28 FE 4f2+ 0.0036 -0.1905 -0.0410 -1.3558 0.1388 0.2687 0.0041 0.1598 0.0263 0.0008 29 FE 4f3+ 0.0634 0.0048 -0.0588 0.1447 1.3942 -0.0024 0.1177 0.0195 -0.0916 0.0009 30 O1 2pz -0.0260 -0.0324 -0.0782 -0.0445 0.0028 -0.1249 0.0147 -0.2778 -0.2353 0.0096 31 O1 2pz 0.0002 0.1040 0.1224 0.2093 0.0229 0.6498 -0.4042 0.9771 0.6888 0.0453 32 O1 2pz -0.2320 -0.0078 -0.2970 0.0626 -0.0349 0.9410 -0.7192 -0.4102 0.3595 -0.8582 33 O23 2pz -0.0535 0.0374 -0.1523 0.0513 -0.0090 0.1246 0.0318 0.3741 -0.3218 -0.0121 34 O23 2pz 0.0087 -0.1131 0.2269 -0.2106 0.1094 -0.6496 -0.8166 -1.2419 0.8624 -0.0368 35 O23 2pz -0.4476 0.0310 -0.5934 -0.0405 -0.0779 -0.9354 -1.4287 0.2365 0.8769 0.8555 36 N1 1s 0.0201 -0.0010 0.0267 -0.0013 -0.0098 0.0243 0.0619 -0.0035 0.0058 0.0061 37 N1 2px -0.0413 -0.0118 -0.0866 -0.0291 0.0050 -0.1423 -0.0006 -0.5956 -0.3838 0.3985 38 N1 2px -0.2187 -0.0231 -0.4063 -0.0126 0.0091 0.0608 -0.0113 -0.6812 0.3468 -0.9823 39 N1 2py -0.0708 -0.0021 -0.1483 0.0041 0.0021 -0.0923 -0.0003 0.4447 -0.4079 -0.5011 40 N1 2py -0.3714 0.0111 -0.7061 -0.0287 -0.0018 -0.1870 -0.0198 -0.4083 0.7337 0.6794 41 N1 2pz -0.0911 0.0030 -0.1611 0.0035 0.0145 -0.0899 -0.1333 0.2425 0.5469 0.4084 42 N1 2pz -0.4003 -0.0218 -0.4640 -0.0907 -0.0148 -0.2739 -0.0544 -0.2662 -0.3859 -0.4645 43 N2 1s 0.0104 0.0011 0.0123 0.0004 -0.0055 -0.0236 0.0309 0.0018 0.0032 -0.0070 44 N2 2px 0.0399 -0.0126 0.0831 -0.0171 -0.0009 -0.1485 0.0001 -0.0436 0.2719 -0.2341 45 N2 2px 0.2201 -0.0221 0.4084 -0.0679 0.0064 -0.1344 0.0096 -0.4684 -0.5406 0.0952 46 N2 2pz -0.0449 0.0010 -0.0791 0.0041 0.0084 0.0875 -0.0680 -0.3590 0.1933 -0.4059 47 N2 2pz -0.2042 0.0329 -0.2304 0.1075 -0.0261 0.2756 -0.0261 0.3542 -0.1146 0.4596 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0011 0.0015 -0.0882 -0.0031 0.1255 0.0100 0.0000 -0.0144 0.0000 -0.0082 2 FE 1s 0.0067 0.0100 -0.5742 -0.0207 0.9417 0.1114 0.0025 0.2577 -0.0010 0.0434 3 FE 1s -0.0112 -0.0181 1.0460 0.0359 -1.4353 -0.0343 -0.0049 -0.4983 0.0019 -0.1065 4 FE 1s 0.0255 0.0406 -1.8588 -0.0601 4.3199 -1.4197 0.0130 1.5787 -0.0056 -1.0998 5 FE 1s -0.1518 -0.1919 7.1572 0.3019 -36.3770 -5.6822 -0.0784 -12.8235 0.0344 4.0452 6 FE 1s -0.0010 0.0033 -0.1166 0.0069 -1.4194 -1.7331 -0.0020 -0.5709 0.0016 0.5468 7 FE 2px -0.0130 -0.0015 -0.0006 0.0171 0.0003 0.0001 -0.0204 0.0004 0.0506 -0.0014 8 FE 2px 0.3580 -0.0805 0.0067 -0.2048 -0.0008 -0.0002 0.0257 -0.0002 0.0054 -0.0005 9 FE 2px -0.6796 0.2096 -0.0133 0.4718 0.0021 0.0014 -0.0983 0.0010 0.0519 -0.0004 10 FE 2px 3.0857 -1.3583 0.0648 -2.7731 -0.0134 -0.0134 0.9761 -0.0096 -0.3002 0.0029 11 FE 2px 1.7526 0.2336 0.0451 -0.9678 -0.0083 -0.0059 -0.6206 -0.0004 -0.6933 0.0029 12 FE 2pz 0.0001 0.0001 -0.0055 -0.0001 -0.0402 -0.0611 0.0002 -0.0210 0.0000 0.1004 13 FE 2pz 0.0000 -0.0023 0.1261 0.0018 0.1716 0.1894 -0.0002 -0.0204 0.0001 0.0218 14 FE 2pz 0.0010 0.0057 -0.3416 -0.0065 -0.3602 -0.5054 0.0010 0.0359 -0.0002 0.0759 15 FE 2pz -0.0218 -0.0568 3.2225 0.0732 1.0869 5.7470 -0.0098 -0.3732 -0.0001 0.5391 16 FE 2pz 0.0254 0.0239 -0.8251 -0.0554 8.0720 3.6174 0.0116 2.5580 -0.0077 -1.3508 17 FE 3d0 0.0005 0.0006 0.0155 0.0010 0.0606 -0.0919 -0.0002 -0.0161 0.0001 -0.0083 18 FE 3d0 -0.0012 0.0002 -0.2481 -0.0095 -0.3736 0.3774 0.0009 0.0585 -0.0004 0.1249 19 FE 3d0 0.0289 0.0498 -1.1559 -0.0169 5.4919 -6.8492 0.0122 1.7292 -0.0021 -4.0138 20 FE 3d1+ -0.1019 0.0297 0.0007 -0.0537 0.0000 -0.0006 -0.0252 0.0002 -0.0073 0.0001 21 FE 3d1+ 0.4941 -0.1012 -0.0060 0.3740 0.0002 0.0030 0.1201 -0.0007 0.1256 -0.0009 22 FE 3d1+ -2.0440 3.6019 0.0735 -0.7310 -0.0030 0.0016 -1.0218 0.0077 -1.9042 -0.0052 23 FE 3d2+ 0.0956 0.0855 0.0044 -0.0801 -0.0007 0.0000 0.0181 -0.0001 0.0027 -0.0002 24 FE 3d2+ -0.4271 -0.4681 -0.0218 0.3856 0.0031 0.0001 -0.0973 0.0008 0.0293 0.0009 25 FE 3d2+ 0.8952 2.1564 0.1431 -3.8217 -0.0181 -0.0131 0.5375 -0.0081 -2.5472 -0.0014 26 FE 4f0 0.0012 -0.0005 -0.0247 -0.0013 -0.0045 0.0404 0.0010 -0.0054 0.0010 0.0081 27 FE 4f1+ 0.0162 -0.0347 0.0005 -0.0245 -0.0006 -0.0001 0.0184 -0.0007 -0.0187 -0.0004 28 FE 4f2+ 0.0168 0.0645 -0.0009 0.0568 -0.0002 -0.0011 -0.0175 0.0006 -0.0124 0.0004 29 FE 4f3+ -0.0010 0.0025 -0.0657 -0.0024 -0.0039 -0.0275 -0.0004 0.0009 -0.0015 -0.0139 30 O1 2pz -0.2006 -0.1722 -0.2052 -0.1557 0.0712 -0.0433 0.0217 0.0209 -0.0349 0.0233 31 O1 2pz 0.4647 0.6688 0.7792 0.6912 -0.2999 0.1577 -0.1343 -0.1413 0.1945 -0.1934 32 O1 2pz -2.2303 -1.8510 -1.9748 1.3391 4.4328 -2.0253 -0.0966 1.6064 0.6930 -0.8233 33 O23 2pz 0.2063 0.1818 -0.4059 0.1375 0.1422 -0.0827 -0.0205 0.0425 0.0346 0.0458 34 O23 2pz -0.4844 -0.7055 1.5533 -0.6202 -0.6003 0.2997 0.1281 -0.2868 -0.1925 -0.3811 35 O23 2pz 2.3130 1.9866 -3.6801 -1.5067 8.8278 -4.0576 0.1341 3.2047 -0.7042 -1.6676 36 N1 1s -0.0732 0.0377 0.0226 0.0647 -0.3774 -0.2392 1.1692 1.5817 0.1175 0.1055 37 N1 2px 0.1490 0.5009 0.3222 1.1270 0.0285 -0.0950 -0.0463 0.1034 -0.8401 0.2577 38 N1 2px 0.8807 -0.6358 0.0573 1.6214 1.1740 -0.4737 0.3203 0.2063 2.6540 -0.9446 39 N1 2py -0.3258 0.2598 0.6222 -0.6066 0.0482 -0.1704 0.0907 0.1815 0.7274 0.4346 40 N1 2py -0.2549 0.8859 0.2453 -1.5981 2.0189 -0.8356 0.1164 0.3511 -2.1491 -1.6111 41 N1 2pz 0.1368 -0.5480 -0.7350 0.0279 -0.5191 0.4225 0.2359 0.1810 -0.3446 -0.8270 42 N1 2pz 0.3026 -1.1492 -1.2067 0.2541 0.1073 1.4157 -0.0495 0.0448 1.0287 3.0073 43 N2 1s 0.0724 -0.0389 0.0131 -0.0611 -0.1893 -0.1212 -1.1507 0.8041 -0.1198 0.0529 44 N2 2px -0.1991 0.4944 -0.3407 0.0117 -0.0286 0.0993 0.0524 -0.1053 0.2090 -0.2473 45 N2 2px 0.2122 0.4414 -0.0864 -0.5821 -1.1718 0.4774 0.2592 -0.2058 -0.5310 0.9220 46 N2 2pz -0.1294 0.5667 -0.3553 -0.0566 -0.2614 0.2124 -0.2356 0.0932 0.3441 -0.4074 47 N2 2pz -0.2887 1.1716 -0.5623 -0.3122 0.0508 0.7074 0.0556 0.0207 -1.0308 1.4907 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0000 -0.0388 -0.0011 -0.0006 2.4287 -0.2228 0.0893 2 FE 1s 0.0000 -0.0782 -0.0023 -0.0007 2.5182 -0.2567 0.1208 3 FE 1s -0.0001 0.1187 0.0037 0.0006 -1.6121 0.2104 -0.1153 4 FE 1s -0.0130 -0.3476 -0.0109 -0.0001 1.6014 0.3748 0.9023 5 FE 1s 0.0641 -3.4030 -0.1051 -0.0599 -3.2046 -12.9142 -16.1474 6 FE 1s 0.0040 -0.3333 -0.0099 -0.0052 0.2900 -0.3214 -10.0830 7 FE 2px 0.1963 -0.0568 1.7469 0.1629 -0.0001 -0.0003 0.0000 8 FE 2px 0.0591 -0.0395 1.2109 0.1208 -0.0001 -0.0003 0.0000 9 FE 2px 0.1128 0.0244 -0.7434 -0.0911 0.0000 0.0004 0.0000 10 FE 2px -0.9561 -0.0308 0.9100 0.3971 -0.0001 -0.0024 0.0002 11 FE 2px -0.4470 -0.0028 -0.2437 5.9251 -0.0002 -0.0170 -0.0011 12 FE 2pz 0.0010 1.7602 0.0569 0.0032 0.0194 0.0458 0.0100 13 FE 2pz 0.0002 1.2143 0.0392 0.0024 -0.0006 0.0375 0.0092 14 FE 2pz 0.0007 -0.7454 -0.0239 -0.0018 0.0454 -0.0406 -0.0152 15 FE 2pz 0.0056 1.3699 0.0429 0.0071 -0.7353 0.1851 0.2343 16 FE 2pz -0.0175 0.9697 0.0296 0.0266 0.7439 6.5996 8.9113 17 FE 3d0 -0.0001 0.0073 0.0002 0.0000 -0.0186 -0.0003 -0.0034 18 FE 3d0 0.0014 -0.0829 -0.0026 -0.0002 0.1095 0.0052 0.0168 19 FE 3d0 -0.0399 -0.1670 -0.0045 -0.0039 0.5548 -0.1731 0.3354 20 FE 3d1+ -0.0034 -0.0001 0.0038 -0.0020 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0287 0.0009 -0.0250 -0.0028 0.0000 0.0000 -0.0001 22 FE 3d1+ 1.4862 0.0129 -0.3316 -1.2570 0.0001 0.0044 0.0005 23 FE 3d2+ 0.0117 0.0000 0.0015 -0.0073 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0917 0.0001 -0.0056 0.0362 0.0000 -0.0001 0.0000 25 FE 3d2+ 0.3060 -0.0084 0.1786 1.0813 -0.0001 -0.0032 0.0002 26 FE 4f0 0.0004 0.0102 0.0002 0.0000 -0.0051 0.0029 -0.0001 27 FE 4f1+ 0.0055 -0.0001 0.0037 -0.0038 0.0000 0.0003 0.0001 28 FE 4f2+ 0.0061 0.0001 -0.0058 0.0122 0.0000 0.0000 0.0000 29 FE 4f3+ -0.0005 -0.0029 0.0001 0.0003 0.0038 0.0036 0.0024 30 O1 2pz -0.0417 0.0050 0.0052 -0.0040 0.0071 -0.0085 0.0004 31 O1 2pz 0.3031 0.0280 -0.1049 0.0324 -0.0894 0.0665 -0.0006 32 O1 2pz -0.8945 0.1573 -0.0267 -1.4653 0.3286 0.0512 0.5553 33 O23 2pz 0.0421 0.0105 -0.0046 0.0040 0.0142 -0.0168 0.0008 34 O23 2pz -0.3071 0.0456 0.1071 -0.0317 -0.1787 0.1323 -0.0008 35 O23 2pz 0.8609 0.3025 0.0414 1.4670 0.6568 0.0908 1.1098 36 N1 1s -0.1637 -0.0498 -0.0032 0.2983 0.0670 0.2762 0.0550 37 N1 2px -0.7448 -0.0044 0.0819 0.1160 0.0066 0.0365 -0.0206 38 N1 2px 1.5173 0.1187 -0.2182 -0.6713 0.0759 -0.2066 0.1235 39 N1 2py -0.0316 -0.0028 -0.0037 0.0515 0.0115 0.0639 -0.0357 40 N1 2py 0.1562 0.1871 0.1373 -0.3780 0.1316 -0.3612 0.2147 41 N1 2pz 0.4580 0.0571 -0.0357 0.0857 0.0096 0.1488 0.0566 42 N1 2pz -1.2057 -0.0689 0.2176 -0.5623 0.0377 -0.9725 -0.5355 43 N2 1s 0.1633 -0.0240 0.0008 -0.2962 0.0335 0.1390 0.0276 44 N2 2px -0.4054 0.0003 0.0379 0.1019 -0.0066 -0.0372 0.0206 45 N2 2px 0.9197 -0.1094 -0.0011 -0.6610 -0.0759 0.2110 -0.1237 46 N2 2pz -0.4676 0.0271 0.0385 -0.0846 0.0048 0.0744 0.0284 47 N2 2pz 1.2435 -0.0256 -0.2212 0.5595 0.0189 -0.4875 -0.2680 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9895 1.9853 1.9722 1.0451 0.9840 0.0176 0.0069 0.0065 0.0046 0.0035 1 FE 2py 0.1279 -0.0905 0.0302 -0.0010 -0.0020 0.0446 -0.0457 -0.0415 -0.1077 -0.0583 2 FE 2py 0.8438 -0.6066 0.2076 -0.0073 -0.0149 0.3691 -0.4174 -0.3876 -1.0547 -0.6041 3 FE 2py 0.4348 -0.3352 0.0811 0.0081 0.0060 -0.1153 0.3311 0.2989 1.0147 0.6737 4 FE 2py 0.0253 0.0014 -0.2114 0.0459 0.0712 -0.9755 1.1561 0.7100 1.1652 1.2166 5 FE 2py 0.2106 0.3793 0.0668 -0.0607 -0.0771 0.0243 -0.1403 0.2616 0.6369 -0.3097 6 FE 3d2- 0.0108 0.0401 0.1106 -0.3872 1.2125 -0.1392 -0.4742 -0.4979 0.3768 0.1289 7 FE 3d2- 0.0265 0.0608 0.0754 -0.1160 0.3035 0.0901 0.9908 0.8320 -0.9950 -0.2413 8 FE 3d2- -0.0255 -0.0390 0.0488 0.0017 -0.0295 0.2136 -0.0765 0.0174 -0.1182 -0.0587 9 FE 3d1- 0.0270 0.0652 0.1042 1.2099 0.4043 0.0087 -0.5450 0.6032 0.0284 0.1372 10 FE 3d1- 0.0460 0.0915 0.0766 0.3251 0.0907 -0.0516 1.2146 -1.2651 -0.3729 -0.2503 11 FE 3d1- 0.1959 0.3616 0.1503 -0.1276 -0.1422 0.3951 -0.5245 -0.2084 -0.0483 -0.2799 12 FE 4f3- -0.0001 0.0009 0.0001 -0.0001 -0.0002 0.0012 -0.0021 -0.0016 -0.0040 -0.0045 13 FE 4f2- 0.0008 0.0010 -0.0027 0.0001 0.0010 -0.0011 -0.0088 -0.0057 -0.0223 -0.0184 14 FE 4f1- -0.0022 0.0014 0.0005 0.0000 -0.0002 0.0134 -0.0059 -0.0189 -0.0052 -0.0363 15 O23 2pz -0.1348 -0.0559 0.7944 -0.0631 -0.1679 -1.1944 -0.3305 0.0406 -0.4681 -0.0600 16 O23 2pz -0.1420 -0.1001 0.6413 -0.0590 -0.1559 0.6823 0.0805 0.1769 1.1532 0.3490 17 O23 2pz 0.1497 0.2949 0.1608 -0.0816 -0.0906 0.2438 0.1755 0.3849 1.2720 0.4127 18 N1 1s 0.0964 0.1686 0.0389 -0.0212 -0.0273 0.0543 -0.0446 -0.0550 -0.1651 0.3406 19 N1 2px -0.2391 -0.4252 -0.0875 0.0549 0.0821 -0.0992 0.1801 0.1407 0.2266 -0.5428 20 N1 2px -0.2170 -0.3899 -0.1070 0.0781 0.1017 -0.1697 0.4111 -0.1604 -0.3930 0.8746 21 N1 2py -0.4057 -0.7251 -0.1642 0.1064 0.1368 -0.2255 0.3150 0.1385 0.4282 -0.9519 22 N1 2py -0.5084 -0.9030 -0.1875 0.1789 0.2308 -0.2088 0.8640 -0.2632 -0.7398 1.5671 23 N1 2pz -0.3391 -0.6038 -0.1267 0.0914 0.1078 -0.1552 0.2502 0.0589 0.3816 -0.7638 24 N1 2pz -0.4040 -0.7245 -0.1817 0.1528 0.1915 -0.2820 0.8168 -0.1308 -0.5116 1.3706 25 N2 2py 0.0040 0.0054 -0.0064 0.0057 -0.0027 -0.0268 0.0018 -0.0528 0.0180 -0.0065 26 N2 2py -0.0667 -0.1145 -0.0011 0.0219 0.0275 0.0432 0.0757 0.0058 -0.0311 0.0271 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0020 0.0019 0.0017 0.0006 0.0005 0.0004 0.0003 0.0003 0.0002 1 FE 2py -0.0085 -0.0222 -0.0014 -0.0856 0.0096 0.0035 -0.0001 0.0130 -0.0017 -0.0173 2 FE 2py -0.1003 -0.2561 -0.0152 -1.1200 0.1197 0.1292 -0.0024 -0.3559 -0.0738 0.2083 3 FE 2py 0.1432 0.3758 0.0204 1.6399 -0.3191 -0.2460 0.0054 0.6760 0.1953 -0.4795 4 FE 2py -0.3410 -0.8910 -0.0347 -3.5153 2.8065 1.0968 -0.0343 -3.0757 -1.2815 2.8177 5 FE 2py -0.0346 -0.0284 0.0148 -0.4777 -0.0778 0.3330 -0.0051 -1.7396 0.2554 0.9817 6 FE 3d2- -0.0114 -0.0199 -0.0002 -0.1488 -0.0382 0.1651 -0.0008 0.0968 -0.0818 -0.0748 7 FE 3d2- 0.0421 0.0764 0.0023 0.5327 0.0556 -0.6483 0.0041 -0.4317 0.4570 0.3678 8 FE 3d2- 0.0245 0.1177 -0.0064 0.1330 -1.1512 2.5316 -0.0048 0.9076 -2.1556 -3.7603 9 FE 3d1- 0.0125 -0.0354 0.0001 -0.1711 0.0365 -0.1727 0.0007 0.1003 0.0250 0.0473 10 FE 3d1- -0.0178 0.1458 0.0015 0.6875 -0.2495 0.6764 -0.0020 -0.4874 -0.0871 -0.3524 11 FE 3d1- 0.2892 0.3060 0.0471 0.2361 -2.2810 -3.5639 0.0416 2.0242 3.5236 0.6236 12 FE 4f3- -0.0241 -0.1141 1.4077 0.0167 0.0045 0.0025 0.0519 0.0017 -0.0043 -0.0007 13 FE 4f2- 0.1503 1.3635 0.1154 -0.2709 0.1610 0.0025 -0.0003 0.0170 -0.0641 0.0565 14 FE 4f1- 1.3985 -0.1729 0.0098 -0.0322 0.0774 0.0584 -0.0006 -0.0160 -0.0339 0.0267 15 O23 2pz 0.0554 0.0850 0.0071 0.2186 -0.5506 0.0198 0.0040 -0.3486 0.3005 -0.2606 16 O23 2pz -0.1717 -0.3750 -0.0257 -1.1307 1.8819 0.0807 -0.0159 0.8105 -1.1594 1.1639 17 O23 2pz 0.0375 -0.0983 0.0435 -1.6263 -0.6308 -1.5491 0.0097 -3.9049 3.2898 2.3771 18 N1 1s -0.0014 -0.0011 -0.0010 0.0410 0.0050 -0.0117 0.0006 0.1250 0.0633 -0.1110 19 N1 2px -0.0052 0.0003 0.0075 -0.0901 -0.3816 0.4732 -0.9890 0.3358 0.2920 0.6206 20 N1 2px 0.0016 -0.0551 0.0714 -0.1899 0.2890 -0.7294 -0.9467 0.2581 0.8874 1.5775 21 N1 2py -0.0182 -0.0315 -0.0035 -0.2457 0.2188 0.1667 0.5662 0.2170 0.8184 -0.4144 22 N1 2py -0.0225 -0.0825 -0.0396 -0.1611 0.9415 0.1993 0.5395 -0.5829 0.3914 0.2324 23 N1 2pz 0.0003 -0.0030 0.0025 -0.1521 -0.5594 -0.6805 0.0110 -0.2352 -0.9894 -0.0702 24 N1 2pz -0.0451 -0.1824 -0.0191 -0.4764 0.5584 0.8571 -0.0085 -0.5066 -1.9996 -0.4643 25 N2 2py -0.0045 -0.0163 0.0025 -0.0443 0.4279 -0.3381 -0.5701 -0.1823 0.1523 -0.7465 26 N2 2py -0.0133 -0.0006 0.0321 0.0862 0.2067 0.7161 -0.5524 -0.5147 -0.5720 -1.2515 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0000 -0.0203 0.0505 -0.1972 1.7473 0.1680 2 FE 2py 0.0002 0.0256 0.0059 -0.0596 1.2112 0.1245 3 FE 2py -0.0006 -0.0980 0.0501 -0.1128 -0.7437 -0.0934 4 FE 2py 0.0024 0.9747 -0.2820 0.9566 0.9094 0.3997 5 FE 2py 0.0069 -0.6208 -0.6840 0.4523 -0.2603 5.9256 6 FE 3d2- 0.0002 -0.0187 0.0004 0.0117 -0.0016 0.0073 7 FE 3d2- -0.0015 0.0993 -0.0373 -0.0911 0.0059 -0.0362 8 FE 3d2- 0.0058 -0.5451 2.5501 0.2971 -0.1760 -1.0862 9 FE 3d1- 0.0000 -0.0247 -0.0104 0.0033 0.0038 -0.0019 10 FE 3d1- -0.0002 0.1186 0.1339 -0.0291 -0.0252 -0.0032 11 FE 3d1- -0.0071 -1.0137 -1.9298 -1.4794 -0.3280 -1.2529 12 FE 4f3- -0.0437 0.0005 0.0013 0.0015 0.0002 -0.0018 13 FE 4f2- -0.0004 0.0171 0.0127 0.0068 0.0060 -0.0121 14 FE 4f1- -0.0002 0.0181 -0.0185 -0.0041 0.0038 -0.0040 15 O23 2pz -0.0006 -0.0367 0.0579 -0.0725 -0.0086 0.0071 16 O23 2pz 0.0022 0.2286 -0.3275 0.5275 0.1832 -0.0557 17 O23 2pz -0.0047 0.1934 -1.2111 -1.5219 0.0473 2.5445 18 N1 1s -0.0068 2.0036 0.2093 0.2827 -0.0043 0.5141 19 N1 2px -1.0912 0.0845 0.7261 0.0348 -0.0038 0.0510 20 N1 2px 1.5257 0.1255 -2.1494 -0.1681 0.1322 -0.3746 21 N1 2py 0.6303 0.0574 -0.0016 0.7874 0.0778 0.1746 22 N1 2py -0.8865 0.4500 0.1765 -1.7246 -0.0686 -1.1048 23 N1 2pz -0.0013 0.4087 -0.5962 -0.8035 -0.0660 0.1481 24 N1 2pz 0.0037 -0.0966 1.7950 2.1260 0.3847 -0.9740 25 N2 2py -0.6300 -0.0507 -0.6292 0.3640 0.0421 0.0442 26 N2 2py 0.8835 0.1261 1.9493 -0.7183 -0.1487 -0.2301 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4864 0.4826 0.9668 1.8245 3.6502 0.1253 0.0626 2px 4.2661 0.0000 0.0000 1.5226 3.6263 1.1539 2.4023 2pz 4.7588 0.0000 0.0000 1.6631 3.3260 2.4522 1.2241 3d0 2.9786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2695 0.0000 0.0000 1.9161 3.2371 3.5859 -0.0338 3d2- 2.1463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8122 0.4826 0.9668 6.9263 13.8397 7.3172 3.6552 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic -0.02400733 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total -0.02514117 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.53806088 0.00000000 0.00000000 -214.56940873 0.00000000 -453.51759465 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.49193189 0.00000000 0.00000000 -30.53163715 0.00000000 3.28020372 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.50544080 0.00000000 0.00000000 119.45841903 0.00000000 -238.96385984 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.86621517 0.00000000 0.00000000 -16.92577306 0.00000000 33.79198824 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00013096 -0.00014315 0.00021482 -0.00020012 0.00000252 VJTIP 0.00000702 -0.00000773 0.00000368 -0.00000501 -0.00000203 VJTIM 0.00132707 -0.00132741 0.00131455 -0.00131606 -0.00000185 ATVX -0.00012687 0.00014138 -0.00014789 0.00014929 0.00001591 AIVX 0.00013753 -0.00013700 0.00009800 -0.00010369 -0.00000515 VJAIP -0.00000302 0.00000791 -0.00000328 -0.00000411 -0.00000249 VJAIM -0.00000300 0.00000662 -0.00000421 -0.00000334 -0.00000393 BVATP 0.00010490 -0.00010445 0.00010569 -0.00010590 0.00000023 BVATM -0.00023144 0.00023197 -0.00022994 0.00023055 0.00000114 BJATP 0.00000546 -0.00000667 -0.00000252 0.00000510 0.00000136 BJATM 0.00000573 -0.00000684 -0.00000235 0.00000589 0.00000243 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00135435 -0.00134537 0.00134655 -0.00134739 0.00000814 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6845 -3.1251 -3.1118 -1.5537 -1.5369 -0.9708 -0.9118 -0.8249 -0.7964 -0.7509 1 FE 1s 0.6131 -0.0010 0.0001 -0.0393 0.0056 -0.0812 -0.0043 -0.0535 -0.0017 0.0005 2 FE 1s 1.0874 -0.0024 0.0003 -0.0818 0.0117 -0.1748 -0.0092 -0.0968 -0.0030 0.0009 3 FE 1s 0.7207 0.0002 0.0000 -0.0656 0.0095 -0.1412 -0.0081 -0.1656 -0.0054 0.0016 4 FE 1s 0.0239 0.0031 -0.0002 0.1711 -0.0253 0.2408 0.0128 0.0391 -0.0017 -0.0008 5 FE 1s -0.0081 -0.0024 0.0001 -0.0136 0.0020 -0.0566 -0.0029 0.0255 0.0026 -0.0001 6 FE 1s 0.0007 -0.0001 0.0001 -0.0039 0.0006 0.0118 0.0009 0.0471 0.0014 -0.0004 7 FE 2px 0.0000 0.0326 0.1546 -0.0014 -0.0090 -0.0006 0.0129 0.0003 -0.0114 0.0049 8 FE 2px 0.0001 0.2163 1.0253 -0.0095 -0.0631 -0.0046 0.0923 0.0025 -0.0819 0.0353 9 FE 2px 0.0001 0.1132 0.5386 -0.0029 -0.0195 -0.0014 0.0312 0.0022 -0.0644 0.0510 10 FE 2px -0.0001 0.0005 0.0055 0.0071 0.0462 0.0042 -0.0728 -0.0045 0.1064 -0.0637 11 FE 2px -0.0001 0.0000 0.0003 -0.0003 -0.0027 0.0004 -0.0044 -0.0094 0.2180 -0.2176 12 FE 2pz -0.0001 -0.1539 0.0323 0.0098 -0.0014 0.0152 0.0006 -0.0167 -0.0006 0.0002 13 FE 2pz -0.0006 -1.0204 0.2145 0.0688 -0.0098 0.1082 0.0044 -0.1193 -0.0039 0.0011 14 FE 2pz 0.0006 -0.5416 0.1143 0.0271 -0.0039 0.0308 0.0009 -0.1045 -0.0034 0.0014 15 FE 2pz -0.0011 -0.0058 0.0018 -0.0640 0.0092 -0.0421 0.0004 0.2916 0.0083 -0.0031 16 FE 2pz 0.0010 0.0026 -0.0005 0.0103 -0.0016 0.0428 0.0035 0.1807 0.0054 -0.0030 17 FE 3d0 0.0027 0.0002 -0.0001 0.0037 0.0001 0.0501 -0.0001 -0.0079 -0.0030 0.0011 18 FE 3d0 0.0024 0.0039 -0.0008 0.0053 -0.0005 0.0334 0.0006 0.0128 -0.0010 0.0003 19 FE 3d0 0.0002 -0.0077 0.0011 0.0109 -0.0014 -0.0006 -0.0004 0.0265 0.0014 0.0000 20 FE 3d1+ -0.0002 0.0004 0.0020 -0.0049 -0.0328 -0.0068 0.1330 -0.0032 0.0389 -0.1017 21 FE 3d1+ 0.0009 0.0002 0.0008 -0.0051 -0.0305 -0.0050 0.0674 -0.0048 0.0617 -0.0980 22 FE 3d1+ -0.0002 0.0005 0.0014 0.0000 0.0010 -0.0019 0.0277 -0.0066 0.1427 -0.1456 23 FE 3d2+ -0.0001 -0.0001 -0.0002 0.0028 0.0190 0.0017 -0.0306 0.0027 -0.1017 -0.0586 24 FE 3d2+ 0.0004 -0.0001 -0.0001 0.0022 0.0173 0.0001 -0.0151 0.0023 -0.0890 -0.0170 25 FE 3d2+ 0.0001 0.0002 0.0013 0.0011 0.0076 0.0022 -0.0468 0.0069 -0.1710 0.1495 26 FE 4f0 -0.0003 -0.0013 0.0004 0.0010 -0.0002 0.0000 0.0001 -0.0009 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0013 -0.0003 0.0001 0.0011 0.0000 -0.0035 -0.0005 0.0002 -0.0001 28 FE 4f2+ 0.0000 -0.0002 0.0001 -0.0003 -0.0017 0.0000 0.0023 0.0009 0.0013 0.0038 29 FE 4f3+ -0.0001 -0.0004 0.0005 0.0013 -0.0002 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0004 -0.0003 0.0794 0.0883 -0.1368 0.1836 0.0235 0.0126 0.0432 31 H1 1s -0.0006 0.0006 -0.0008 0.0019 0.0119 -0.0521 0.0773 0.0441 0.0933 -0.0535 32 H2 1s 0.0005 0.0009 0.0000 0.1164 -0.1176 -0.2453 -0.2026 0.0510 -0.0103 -0.0434 33 H2 1s -0.0011 0.0013 0.0005 -0.0016 -0.0119 -0.0941 -0.0848 0.1019 -0.0881 0.0527 34 O1 1s -0.0007 -0.0039 -0.0033 -0.3009 -0.3207 -0.0084 0.0534 0.0248 0.0299 0.0099 35 O1 1s 0.0000 0.0051 0.0050 0.3475 0.3785 0.0224 -0.0954 -0.0307 0.0072 -0.1027 36 O1 2px -0.0007 -0.0040 -0.0031 0.0169 0.0284 -0.2848 0.3831 0.0576 0.0379 0.0774 37 O1 2px -0.0004 -0.0041 -0.0012 0.0048 0.0030 -0.2300 0.3197 0.0248 -0.0016 0.0932 38 O1 2px 0.0017 -0.0003 -0.0001 0.0241 0.0094 -0.0185 0.0602 -0.0218 -0.1056 0.1057 39 O23 1s -0.0011 -0.0055 0.0054 -0.4442 0.4302 -0.0108 -0.0559 0.0540 -0.0263 -0.0097 40 O23 1s -0.0005 0.0058 -0.0068 0.5098 -0.5044 0.0347 0.1007 -0.0609 -0.0121 0.1017 41 O23 2px 0.0008 0.0030 -0.0015 -0.0094 0.0226 0.2613 0.1028 -0.0693 0.4442 0.5865 42 O23 2px 0.0004 0.0039 0.0011 -0.0039 0.0042 0.2099 0.0923 -0.0313 0.3349 0.5196 43 O23 2px -0.0016 0.0005 -0.0001 -0.0217 0.0111 0.0141 0.0120 0.0364 -0.1913 0.3340 44 O23 2py 0.0007 0.0046 -0.0051 -0.0202 0.0278 0.4382 0.4282 -0.1039 -0.2200 -0.2490 45 O23 2py -0.0001 0.0054 -0.0043 -0.0093 0.0050 0.3521 0.3521 -0.0418 -0.1984 -0.1928 46 O23 2py -0.0030 0.0004 -0.0003 -0.0377 0.0162 0.0232 0.0660 0.0452 -0.0072 -0.0709 47 N1 1s 0.0020 -0.0019 0.0020 0.0038 -0.0015 0.0249 0.0088 0.1486 0.0896 -0.0756 48 N1 2px 0.0002 0.0015 -0.0013 -0.0057 0.0024 -0.0565 -0.0211 -0.3555 -0.2212 0.1803 49 N1 2px -0.0006 0.0004 -0.0035 -0.0057 -0.0133 -0.0411 -0.0066 -0.2860 -0.3470 0.3026 50 N1 2py 0.0003 0.0025 -0.0026 -0.0101 0.0022 -0.0977 -0.0359 -0.6145 -0.3937 0.3323 51 N1 2py -0.0012 0.0014 -0.0018 -0.0058 0.0054 -0.0701 -0.0411 -0.5029 -0.4097 0.3323 52 N1 2pz 0.0004 0.0018 -0.0021 -0.0091 0.0019 -0.0806 -0.0279 -0.4911 -0.3281 0.2661 53 N1 2pz -0.0017 0.0058 -0.0030 -0.0056 0.0004 -0.0778 -0.0325 -0.6117 -0.3501 0.3078 54 N2 1s 0.0010 -0.0014 -0.0014 0.0021 0.0005 0.0131 -0.0053 0.0796 -0.0822 0.0728 55 N2 2px 0.0001 -0.0020 -0.0018 0.0061 0.0002 0.0593 -0.0252 0.3822 -0.4165 0.3652 56 N2 2px 0.0011 -0.0015 -0.0025 0.0032 -0.0039 0.0432 -0.0261 0.3209 -0.4985 0.4282 57 N2 2pz 0.0000 0.0013 0.0013 -0.0047 0.0003 -0.0422 0.0162 -0.2650 0.3036 -0.2572 58 N2 2pz -0.0012 0.0035 0.0012 -0.0028 0.0010 -0.0412 0.0200 -0.3262 0.3191 -0.2962 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0134 -0.9954 -0.9816 -0.1869 -0.1545 -0.1423 -0.0892 -0.0703 -0.0408 -0.0110 1 FE 1s -0.0023 -0.0019 0.0007 -0.0352 0.0004 0.0162 -0.0541 -0.0001 0.0002 0.0034 2 FE 1s -0.0042 -0.0036 0.0016 -0.0831 0.0007 0.0275 -0.1234 -0.0005 0.0006 0.0073 3 FE 1s -0.0053 -0.0042 0.0008 -0.0578 0.0015 0.0666 -0.1117 0.0008 0.0001 0.0077 4 FE 1s 0.0482 0.0372 -0.0067 0.5356 0.0056 -0.1343 1.0482 -0.0167 -0.0197 -1.2989 5 FE 1s -0.0091 -0.0072 0.0015 0.0517 0.0168 0.8099 2.6056 0.0276 -0.0313 -0.2130 6 FE 1s -0.0024 -0.0017 0.0002 0.9420 -0.0097 -0.4439 -1.7729 -0.0098 0.0183 0.3728 7 FE 2px 0.0010 -0.0010 0.0025 0.0000 0.0055 -0.0001 -0.0001 0.0047 0.0018 0.0000 8 FE 2px 0.0072 -0.0074 0.0181 -0.0002 0.0399 -0.0008 -0.0005 0.0341 0.0134 -0.0002 9 FE 2px -0.0076 0.0099 -0.0031 0.0001 -0.0189 0.0007 -0.0001 0.0266 0.0150 -0.0006 10 FE 2px 0.0086 -0.0135 -0.0139 0.0000 0.5462 -0.0190 0.0090 -1.0339 0.1170 0.0014 11 FE 2px 0.0389 -0.0478 0.0384 0.0015 -1.9018 0.0595 -0.0146 1.4473 -0.7324 -0.0206 12 FE 2pz 0.0013 0.0010 -0.0001 0.0003 -0.0002 -0.0054 0.0034 -0.0001 -0.0002 -0.0107 13 FE 2pz 0.0095 0.0072 -0.0010 0.0022 -0.0015 -0.0393 0.0243 -0.0010 -0.0013 -0.0782 14 FE 2pz 0.0026 0.0020 -0.0002 0.0466 0.0004 0.0207 0.0712 0.0004 -0.0012 -0.0281 15 FE 2pz -0.0246 -0.0185 0.0025 -0.4319 -0.0115 -0.4546 -0.7106 0.0047 0.0252 1.1348 16 FE 2pz 0.0110 0.0077 -0.0010 0.4428 0.0682 2.3203 0.5298 -0.0094 -0.0399 -3.1122 17 FE 3d0 0.9677 0.6914 -0.0936 -0.0229 -0.0008 -0.0298 -0.0324 0.0009 -0.0005 -0.1126 18 FE 3d0 0.3270 0.2366 -0.0325 -0.0181 -0.0001 -0.0073 -0.0313 -0.0005 -0.0001 -0.1362 19 FE 3d0 0.0316 0.0243 -0.0037 0.0933 -0.0130 -0.3654 0.3616 0.0000 0.0037 1.4493 20 FE 3d1+ -0.4660 0.5072 -1.0574 0.0007 0.0108 -0.0007 0.0019 -0.0393 0.0904 -0.0017 21 FE 3d1+ -0.1129 0.1185 -0.3024 -0.0012 -0.0329 0.0015 -0.0021 0.0472 0.0263 -0.0016 22 FE 3d1+ 0.0483 -0.0594 0.0524 -0.0026 0.2572 -0.0069 -0.0047 0.1896 -0.1017 0.0091 23 FE 3d2+ 0.5890 -0.9086 -0.6369 0.0007 0.0246 -0.0008 0.0012 0.0562 0.0508 -0.0012 24 FE 3d2+ 0.1551 -0.2459 -0.2042 -0.0003 0.0165 -0.0001 -0.0001 -0.0383 0.0500 -0.0004 25 FE 3d2+ -0.0641 0.0811 -0.0572 -0.0023 -0.0826 0.0036 -0.0103 0.9386 -0.3872 0.0170 26 FE 4f0 -0.0019 -0.0016 0.0004 -0.0008 0.0001 0.0007 -0.0014 0.0007 0.0006 0.0040 27 FE 4f1+ -0.0003 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ 0.0006 -0.0009 0.0000 0.0001 -0.0001 -0.0002 0.0000 -0.0011 -0.0027 -0.0005 29 FE 4f3+ -0.0002 -0.0001 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0337 -0.0071 0.0214 0.0152 -0.0052 -0.0224 0.0431 -0.0397 0.0453 -0.0074 31 H1 1s 0.0359 -0.0332 0.0312 -0.0610 -0.0769 0.0314 -0.1798 0.3662 -0.2332 -0.1292 32 H2 1s 0.0176 0.0442 -0.0265 0.0295 0.0029 -0.0445 0.0834 0.0381 -0.0462 -0.0125 33 H2 1s -0.0189 0.0454 -0.0330 -0.1230 0.0768 0.0582 -0.3550 -0.3775 0.2410 -0.2524 34 O1 1s 0.0378 -0.0378 0.0260 0.0401 -0.0398 -0.0388 0.0610 -0.0506 0.0322 -0.0293 35 O1 1s -0.0757 0.0487 -0.0308 -0.1278 0.2096 0.1196 -0.2284 0.0417 -0.0280 0.0549 36 O1 2px 0.0640 -0.0320 0.0428 -0.0262 0.0627 0.0206 -0.0310 0.1082 -0.1019 -0.0181 37 O1 2px 0.0767 -0.0321 0.0451 0.0036 0.1231 0.0473 0.0101 0.0740 -0.1455 0.0081 38 O1 2px 0.0122 0.0133 -0.0024 0.2516 0.4276 -0.1164 0.7469 -1.8894 1.3144 -0.0893 39 O23 1s -0.0224 0.0489 -0.0278 0.0792 0.0360 -0.0801 0.1193 0.0504 -0.0343 -0.0588 40 O23 1s 0.0026 -0.1028 0.0387 -0.2515 -0.1963 0.2538 -0.4495 -0.0420 0.0334 0.1088 41 O23 2px 0.0195 -0.0901 -0.1045 0.0249 0.1064 -0.0247 0.0282 -0.0530 -0.1237 0.0196 42 O23 2px 0.0090 -0.0937 -0.1029 -0.0054 0.0707 -0.0514 -0.0139 -0.0906 -0.1820 -0.0044 43 O23 2px -0.0599 0.0423 -0.0649 -0.2499 0.7563 0.0766 -0.7213 -0.3983 0.9394 0.1092 44 O23 2py -0.0186 -0.0431 0.1175 0.0453 0.0087 -0.0398 0.0515 0.1546 -0.0478 0.0345 45 O23 2py -0.0266 -0.0628 0.1222 -0.0066 0.0963 -0.0919 -0.0201 0.1337 -0.0628 -0.0068 46 O23 2py -0.0015 -0.0467 0.0403 -0.4298 0.0645 0.1763 -1.2443 -1.9471 1.0192 0.1370 47 N1 1s 0.0095 -0.0119 0.0114 -0.0608 0.0200 -0.0324 -0.0719 0.0023 0.0122 -0.0307 48 N1 2px -0.0296 0.0304 -0.0409 0.0392 -0.1094 -0.0363 0.0827 -0.1871 -0.2662 -0.0377 49 N1 2px -0.0518 0.0810 -0.0543 -0.0062 -0.0196 -0.2098 0.1404 -0.9390 -0.6407 0.0364 50 N1 2py -0.0571 0.0642 -0.0462 0.0692 0.0409 -0.0690 0.1470 0.0925 0.2486 -0.0833 51 N1 2py -0.0647 0.1083 -0.0832 -0.0089 0.1685 -0.3645 0.2432 0.4729 0.6280 0.0178 52 N1 2pz -0.0298 0.0607 -0.0485 0.0859 0.0164 0.1610 0.1503 -0.0938 -0.1197 0.3999 53 N1 2pz -0.0801 0.0731 -0.0635 0.0513 0.0919 0.1500 0.1586 -0.2906 -0.3364 1.0277 54 N2 1s -0.0100 0.0115 -0.0115 -0.0305 -0.0217 -0.0155 -0.0361 -0.0040 -0.0124 -0.0154 55 N2 2px -0.0585 0.0748 -0.0614 -0.0396 -0.0168 0.0396 -0.0833 -0.0170 0.0831 0.0491 56 N2 2px -0.1067 0.1155 -0.0966 0.0051 0.1521 0.2041 -0.1375 -0.0651 0.2215 -0.0025 57 N2 2pz 0.0490 -0.0464 0.0468 0.0436 -0.0089 0.0821 0.0759 0.0961 0.1247 0.2025 58 N2 2pz 0.0601 -0.0873 0.0658 0.0270 -0.0828 0.0831 0.0800 0.2977 0.3571 0.5240 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0083 0.0055 0.0532 0.0571 0.1273 0.1478 0.1843 0.2128 0.2182 0.2882 1 FE 1s 0.0005 -0.0069 0.0099 0.1767 -0.0013 -0.0114 0.0191 -0.0003 0.0012 0.0004 2 FE 1s 0.0006 0.0173 0.0193 0.3492 -0.0051 -0.0727 0.0300 -0.0024 0.0022 -0.0002 3 FE 1s 0.0036 -0.1443 0.0359 0.6135 0.0077 0.1931 0.0977 0.0069 0.0047 0.0056 4 FE 1s -0.0408 3.3758 -0.2780 -4.2829 -0.3383 -6.1434 1.4490 -0.1021 -0.0113 -0.0883 5 FE 1s 0.0378 -2.0908 0.2000 3.3273 0.1066 1.9816 -0.9336 0.0163 0.0018 0.0163 6 FE 1s -0.0078 0.1243 -0.0324 -0.6096 0.0189 0.2874 0.2476 0.0122 0.0015 0.0054 7 FE 2px -0.0097 -0.0002 -0.0034 0.0002 -0.0274 0.0012 -0.0001 0.0078 0.0011 0.0174 8 FE 2px -0.0706 -0.0012 -0.0251 0.0014 -0.2008 0.0088 -0.0010 0.0574 0.0078 0.1286 9 FE 2px -0.0248 0.0008 0.0097 -0.0004 -0.1546 0.0085 -0.0013 0.0504 0.0553 0.0847 10 FE 2px 0.5617 -0.0037 0.0519 0.0020 2.4423 -0.1315 0.0237 -0.7712 -1.1755 0.0805 11 FE 2px -2.0729 -0.0106 -1.4695 0.0819 0.0245 0.0248 -0.0085 0.0275 0.8497 -1.5091 12 FE 2pz 0.0002 0.0143 0.0003 0.0051 0.0018 0.0296 0.0019 0.0005 -0.0001 0.0000 13 FE 2pz 0.0013 0.1046 0.0020 0.0371 0.0131 0.2175 0.0140 0.0038 -0.0009 0.0001 14 FE 2pz 0.0009 0.0025 0.0025 0.0415 0.0076 0.1480 -0.0326 0.0011 -0.0012 0.0007 15 FE 2pz -0.0154 -1.0826 -0.0485 -0.9953 -0.0298 -0.5251 -0.8211 -0.0068 0.0039 0.0196 16 FE 2pz 0.0390 1.2213 0.0087 0.4318 -0.0456 -0.6043 -0.0002 -0.0159 -0.0024 -0.0092 17 FE 3d0 0.0025 -0.1113 0.0028 0.0563 -0.0060 -0.1054 0.1501 0.0008 0.0018 -0.0001 18 FE 3d0 0.0015 -0.0031 -0.0059 -0.0908 -0.0082 -0.1198 0.2356 0.0049 0.0033 -0.0016 19 FE 3d0 -0.0147 -0.1570 0.0718 1.1229 0.0753 1.2377 -4.3840 -0.0798 -0.0428 -0.0009 20 FE 3d1+ -0.0408 -0.0006 -0.0188 -0.0027 -0.0671 0.0066 0.0004 -0.0742 0.0832 -0.0782 21 FE 3d1+ -0.0333 -0.0015 -0.0250 0.0106 0.0995 -0.0036 0.0047 -0.1326 0.0465 -0.0651 22 FE 3d1+ 0.6457 0.0182 0.9438 -0.0522 0.1093 -0.0621 -0.0453 2.0450 0.4090 1.4093 23 FE 3d2+ -0.0481 0.0002 -0.0372 -0.0004 0.0357 0.0014 0.0025 -0.1608 0.0277 0.0701 24 FE 3d2+ -0.0534 -0.0013 -0.0665 0.0072 -0.0654 0.0066 0.0031 -0.1497 -0.0668 0.0454 25 FE 3d2+ 0.9027 0.0252 0.9868 -0.0544 0.1852 -0.0607 -0.0645 3.2357 -0.2698 -2.0264 26 FE 4f0 -0.0007 -0.0014 0.0005 0.0037 0.0006 -0.0014 -0.0011 0.0000 0.0001 0.0009 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0010 -0.0015 -0.0001 0.0003 0.0006 0.0056 0.0022 28 FE 4f2+ 0.0023 -0.0005 -0.0012 0.0000 0.0026 -0.0004 -0.0004 -0.0025 -0.0039 -0.0057 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0008 -0.0061 0.0021 -0.0009 0.0002 0.0003 30 H1 1s -0.0099 0.0726 0.0365 -0.0640 0.0184 0.0780 -0.0411 -0.0184 0.1756 -0.0201 31 H1 1s -0.1695 0.2185 0.0486 -0.4640 0.2718 0.8387 -0.2057 0.0591 2.3581 -0.6948 32 H2 1s 0.0081 0.1427 -0.0470 -0.1198 -0.0056 0.1539 -0.0781 0.0217 -0.1768 0.0233 33 H2 1s 0.1727 0.4107 -0.1196 -0.8996 -0.1391 1.6831 -0.3499 0.0082 -2.3608 0.7615 34 O1 1s 0.0436 0.0203 0.0285 -0.0747 0.0550 0.0697 0.0252 -0.0217 0.0358 -0.0779 35 O1 1s -0.0939 -0.0554 -0.0949 0.2844 -0.5863 -0.6085 -0.0688 0.0697 -0.3447 1.1233 36 O1 2px 0.0157 -0.0837 -0.0743 -0.0630 0.0276 0.0198 0.0262 -0.0471 -0.2247 0.0408 37 O1 2px 0.0515 -0.1825 -0.1679 -0.0062 0.1012 0.0079 -0.0329 -0.1867 -0.7325 -0.0047 38 O1 2px 0.7209 0.8304 0.7685 0.3928 -0.4561 -1.2998 -0.2931 -0.4976 -2.1172 2.0746 39 O23 1s -0.0428 0.0391 -0.0409 -0.1422 -0.0418 0.1445 0.0500 0.0286 -0.0368 0.0792 40 O23 1s 0.0895 -0.1027 0.1375 0.5443 0.4782 -1.2765 -0.1451 -0.1170 0.3502 -1.1460 41 O23 2px -0.1274 0.0820 -0.1510 0.0771 -0.0189 -0.0236 -0.0273 0.2175 -0.0895 0.0831 42 O23 2px -0.1962 0.1773 -0.3272 0.0361 0.0566 -0.0257 0.0330 0.5649 -0.2542 0.0642 43 O23 2px 2.4152 -0.8144 2.9901 -0.5947 -1.0157 1.3035 0.3059 1.5146 -1.6650 1.1628 44 O23 2py 0.0885 0.1463 0.0137 0.1128 0.0340 -0.0317 -0.0363 -0.1784 -0.2058 0.0075 45 O23 2py 0.1668 0.3105 -0.0044 0.0233 0.0733 -0.0168 0.0882 -0.5269 -0.6921 -0.0204 46 O23 2py -0.5333 -1.4838 -0.8931 -0.6803 0.3152 2.2522 0.5990 -1.2997 -1.4596 1.8118 47 N1 1s -0.0173 0.1023 -0.0235 0.0768 -0.0610 0.0404 0.0360 0.0101 -0.0049 -0.0732 48 N1 2px 0.3690 -0.0840 -0.1600 -0.1111 -0.1619 -0.0294 -0.0704 -0.1477 0.0972 0.0320 49 N1 2px 1.0241 -0.2450 -0.8170 -0.3768 -0.6287 -0.2839 -0.9511 -1.9314 0.5354 0.9955 50 N1 2py 0.0231 -0.1436 -0.0666 -0.1974 0.1137 -0.0768 -0.1277 0.1003 -0.0717 -0.0972 51 N1 2py 0.3115 -0.3958 0.1224 -0.7104 1.2070 -0.6976 -1.7349 1.3046 -0.2893 -0.0471 52 N1 2pz -0.1001 -0.0068 0.2167 -0.2279 -0.0301 0.0026 0.2874 -0.0447 -0.1010 -0.1410 53 N1 2pz -0.3146 -0.1679 0.7931 -1.3807 0.3820 -0.6572 2.4391 -0.6822 -0.3523 0.0735 54 N2 1s 0.0175 0.0517 0.0292 0.0362 0.0639 0.0139 0.0182 -0.0092 0.0050 0.0726 55 N2 2px 0.2033 0.0854 -0.1171 0.1238 0.0251 0.0393 0.0728 0.0187 -0.0109 -0.0681 56 N2 2px 0.7859 0.2432 -0.2317 0.4273 0.7867 0.2904 0.9821 0.2348 0.0420 0.4636 57 N2 2pz 0.0898 -0.0012 -0.2325 -0.0951 0.0321 -0.0042 0.1408 0.0530 0.1035 0.1419 58 N2 2pz 0.2841 -0.0761 -0.8994 -0.6188 -0.4276 -0.3087 1.1917 0.7491 0.3833 -0.0746 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3403 0.6515 0.7791 0.8400 0.9052 1.1495 1.1948 1.2356 1.2755 1 FE 1s 0.1193 0.0447 0.0003 0.0019 -0.0008 -0.0001 -0.0133 0.0002 0.0002 2 FE 1s 0.2292 0.1865 -0.0018 0.0709 0.0005 0.0005 -0.0314 0.0002 0.0012 3 FE 1s 0.4886 -0.2390 0.0092 -0.2748 -0.0093 -0.0015 -0.0575 0.0009 -0.0024 4 FE 1s -3.6519 2.3010 -0.0369 0.0130 0.0311 0.0124 1.8895 0.0000 0.0007 5 FE 1s -0.2148 -0.4355 0.0081 -0.0263 -0.0112 -0.0032 0.4505 -0.0017 -0.0121 6 FE 1s 0.3116 -0.2133 0.0016 0.0008 0.0009 -0.0002 -0.2444 0.0007 0.0036 7 FE 2px -0.0001 -0.0004 -0.0268 -0.0002 -0.0141 -0.0118 0.0001 -0.0147 0.0040 8 FE 2px -0.0011 -0.0028 -0.2018 -0.0019 -0.1065 -0.0904 0.0012 -0.1132 0.0312 9 FE 2px -0.0032 0.0032 0.1220 0.0019 0.0515 0.0938 -0.0012 0.0857 -0.0118 10 FE 2px 0.0168 -0.0043 -0.0736 -0.0108 0.0829 -0.8502 0.0100 0.0233 0.3724 11 FE 2px 0.0120 0.0039 0.6086 0.0054 0.6398 0.4668 -0.0100 0.2961 -0.7214 12 FE 2pz -0.0187 0.0385 -0.0003 -0.0026 0.0002 0.0003 -0.0057 0.0001 0.0001 13 FE 2pz -0.1380 0.2884 -0.0023 -0.0196 0.0014 0.0021 -0.0441 0.0009 0.0005 14 FE 2pz -0.1807 -0.1390 -0.0013 0.1243 -0.0005 -0.0028 0.0450 -0.0013 -0.0001 15 FE 2pz 2.6394 -0.0633 0.0103 -0.0996 -0.0058 -0.0001 -0.9324 0.0017 0.0035 16 FE 2pz -0.3292 -0.5181 0.0074 -0.7462 -0.0019 0.0068 0.1066 -0.0041 -0.0085 17 FE 3d0 0.0361 -0.2242 -0.0034 0.8597 0.0030 -0.0090 0.1086 -0.0005 -0.0043 18 FE 3d0 0.1459 0.3464 0.0085 -1.5591 -0.0064 0.0142 -0.1291 0.0012 0.0066 19 FE 3d0 -1.8175 -0.6277 -0.0168 2.0284 0.0129 -0.0146 -0.2284 -0.0079 -0.0098 20 FE 3d1+ -0.0030 0.0013 0.3371 -0.0007 -0.4646 -0.5213 -0.0018 0.0381 -0.1897 21 FE 3d1+ 0.0105 -0.0057 -1.0262 0.0051 0.8240 1.2858 0.0027 -0.0689 0.3991 22 FE 3d1+ -0.0342 0.0081 1.0860 0.0075 -0.7512 -0.1923 -0.0038 0.4869 -0.2088 23 FE 3d2+ -0.0020 -0.0008 0.0680 0.0067 -0.6255 0.4884 0.0024 0.1111 0.1603 24 FE 3d2+ 0.0043 0.0050 0.1355 -0.0176 1.4301 -1.1718 -0.0059 -0.2523 -0.4006 25 FE 3d2+ -0.0052 -0.0127 -0.5483 0.0155 -2.0546 0.6999 0.0060 0.7405 0.2545 26 FE 4f0 0.0063 -0.0042 0.0004 0.0109 0.0002 0.0003 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0028 0.0030 -0.0003 -0.0001 -0.0068 28 FE 4f2+ 0.0004 -0.0001 -0.0005 -0.0002 -0.0034 -0.0074 0.0002 -0.0060 0.0022 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0015 0.0001 0.0000 0.0001 -0.0006 0.0002 30 H1 1s 0.0292 0.0844 0.1693 -0.0914 0.0395 -0.4437 0.7797 0.0813 0.7439 31 H1 1s 1.4475 -0.3345 -0.1421 0.1211 0.2225 1.1910 -1.4090 -0.0619 -1.5618 32 H2 1s 0.0601 0.1641 -0.1702 -0.1823 -0.0395 0.4501 1.5238 -0.0798 -0.7672 33 H2 1s 2.8953 -0.6663 0.1563 0.2286 -0.2311 -1.1994 -2.7298 0.0607 1.5914 34 O1 1s -0.0283 -0.0141 0.0185 0.0135 -0.0004 -0.1769 0.0211 -0.0151 0.0263 35 O1 1s -0.0609 -0.0334 0.2498 -0.1157 0.0858 -0.0674 0.2241 -0.0107 0.3303 36 O1 2px -0.2475 0.0910 0.0845 -0.0384 -0.0636 -0.0119 -0.2632 0.0582 -0.3788 37 O1 2px -0.7173 0.0331 0.1128 0.0995 0.0142 -0.5102 0.2409 -0.1422 0.2807 38 O1 2px -1.4611 0.2714 -0.0080 0.1280 -0.0645 -1.0779 0.8145 -0.1244 1.0886 39 O23 1s -0.0583 -0.0284 -0.0201 0.0305 0.0038 0.1764 0.0401 0.0147 -0.0261 40 O23 1s -0.0870 -0.0797 -0.2426 -0.2378 -0.0883 0.0687 0.4347 0.0109 -0.3390 41 O23 2px 0.2455 -0.0896 -0.2244 0.0341 0.2060 -0.0431 0.2548 0.0467 -0.1755 42 O23 2px 0.7187 -0.0329 0.3460 -0.1019 -0.1871 -0.1396 -0.2322 0.0256 0.1154 43 O23 2px 1.4260 -0.2731 -0.5863 -0.1343 -1.5174 -0.4930 -0.7770 0.0053 0.9307 44 O23 2py 0.4271 -0.1519 0.2314 0.0656 -0.1955 0.0086 0.4374 0.0408 -0.3433 45 O23 2py 1.2568 -0.0613 -0.0577 -0.1863 0.1155 -0.5060 -0.3947 -0.1771 0.2546 46 O23 2py 2.5092 -0.4573 0.3534 -0.2447 0.7838 -0.9638 -1.3657 -0.1427 0.7436 47 N1 1s -0.0278 0.1291 -0.1239 0.0404 -0.0523 -0.0195 -0.0023 -0.0130 0.0129 48 N1 2px -0.0883 -0.5761 0.0381 -0.1376 0.2379 0.0215 -0.0382 1.2802 -0.7872 49 N1 2px 0.0399 0.5079 -0.8139 0.3702 0.2476 0.0277 -0.1160 -1.2197 0.6910 50 N1 2py -0.1536 -0.9940 0.7012 -0.2310 0.1766 0.3847 -0.0602 -1.0359 0.0598 51 N1 2py 0.0584 0.8768 -0.7504 0.6529 -0.7381 -0.0770 -0.1989 0.8555 0.2574 52 N1 2pz -0.0767 -0.5065 0.3985 -0.2364 0.2209 0.2647 0.2233 0.5608 0.4613 53 N1 2pz 0.7814 1.4638 -0.8182 -0.0660 -0.1901 -0.1416 0.0000 -0.5135 -0.1121 54 N2 1s -0.0148 0.0660 0.1221 0.0213 0.0518 0.0189 -0.0013 0.0130 -0.0125 55 N2 2px 0.0888 0.5811 0.6131 0.1447 0.2664 0.3412 0.0342 -0.2610 -0.3526 56 N2 2px -0.0373 -0.5194 -1.0354 -0.3829 -0.5218 -0.0471 0.1208 0.1365 0.5735 57 N2 2pz -0.0407 -0.2565 -0.3912 -0.1253 -0.2193 -0.2585 0.1089 -0.5685 -0.4825 58 N2 2pz 0.3783 0.7411 0.8066 -0.0239 0.1873 0.1404 -0.0040 0.5256 0.1386 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1148 -1.5341 -0.9078 -0.7960 -0.7487 -0.7162 -0.9865 -1.0388 -0.1546 -0.0703 1 FE 2py -0.1581 -0.0091 0.0131 -0.0113 -0.0049 0.0001 0.0022 0.0013 0.0055 -0.0048 2 FE 2py -1.0483 -0.0636 0.0935 -0.0811 -0.0352 0.0004 0.0165 0.0094 0.0402 -0.0350 3 FE 2py -0.5501 -0.0196 0.0319 -0.0639 -0.0511 0.0016 -0.0127 0.0016 -0.0189 -0.0269 4 FE 2py -0.0053 0.0476 -0.0765 0.1075 0.0641 -0.0017 0.0090 -0.0167 0.5475 1.0352 5 FE 2py -0.0002 -0.0026 -0.0072 0.2164 0.2186 -0.0078 0.0704 0.0031 -1.9020 -1.4248 6 FE 3d2- -0.0011 -0.0198 0.0405 0.0890 -0.0335 0.0035 -0.7109 1.0526 -0.0223 0.0555 7 FE 3d2- -0.0004 -0.0174 0.0169 0.0847 -0.0096 0.0021 -0.1849 0.2800 -0.0161 -0.0366 8 FE 3d2- 0.0012 -0.0077 0.0443 0.1707 0.1495 -0.0049 0.1139 -0.0067 0.0896 0.9287 9 FE 3d1- -0.0012 -0.0316 0.1212 0.0479 0.0807 -0.0035 -1.0685 -0.6970 0.0088 0.0391 10 FE 3d1- -0.0003 -0.0307 0.0643 0.0640 0.0923 -0.0035 -0.2700 -0.1812 -0.0336 -0.0472 11 FE 3d1- -0.0015 0.0007 0.0285 0.1402 0.1490 -0.0058 0.0922 0.0181 0.2554 -0.1873 12 FE 4f3- 0.0014 0.0000 0.0000 0.0005 0.0002 -0.0035 0.0002 0.0000 0.0000 0.0002 13 FE 4f2- 0.0012 0.0018 -0.0023 -0.0015 0.0037 -0.0003 -0.0011 0.0006 0.0000 -0.0010 14 FE 4f1- 0.0011 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0004 0.0001 -0.0001 0.0012 15 H2 1s -0.0003 -0.1721 -0.3298 -0.0235 0.0728 -0.0042 -0.0559 -0.0140 0.0069 -0.0656 16 H2 1s -0.0015 -0.0208 -0.1382 -0.1593 -0.0936 0.0018 -0.0968 -0.0079 0.1332 0.6351 17 O1 2py -0.0008 0.0039 -0.0740 0.2949 -0.3832 -0.3325 -0.0018 -0.0757 0.0511 0.0722 18 O1 2py -0.0017 0.0012 -0.0570 0.2329 -0.3313 -0.2807 -0.0064 -0.0754 0.0080 0.0865 19 O1 2py -0.0002 0.0007 -0.0108 -0.0916 -0.1914 -0.0773 -0.0572 -0.0098 0.3542 -0.3743 20 O23 1s -0.0069 0.6254 -0.0953 -0.0519 0.0171 -0.0030 -0.1018 -0.0022 0.0659 -0.0862 21 O23 1s 0.0099 -0.7349 0.1693 -0.0091 -0.1771 0.0100 0.1568 -0.0092 -0.3560 0.0726 22 O23 2px 0.0040 0.0231 0.4077 -0.2054 0.2184 -0.6342 0.0669 0.0760 0.0084 -0.1533 23 O23 2px 0.0030 0.0021 0.3359 -0.1875 0.1672 -0.5348 0.0784 0.0758 0.0970 -0.1339 24 O23 2px 0.0000 0.0106 0.0632 -0.0070 0.0633 -0.1529 0.0467 0.0092 0.0729 1.9237 25 O23 2py 0.0055 0.0501 0.5583 0.1975 -0.2760 0.3756 0.1122 -0.0201 0.1178 -0.1226 26 O23 2py 0.0014 0.0088 0.4671 0.1097 -0.2776 0.3176 0.1229 -0.0200 0.1846 -0.0616 27 O23 2py -0.0001 0.0197 0.0890 -0.2027 -0.2485 0.0959 -0.0332 -0.0040 0.8321 2.6063 28 N1 1s -0.0028 -0.0014 0.0098 0.1458 0.1290 -0.0043 0.0315 0.0052 0.0369 -0.0070 29 N1 2px 0.0020 0.0004 -0.0228 -0.3714 -0.3289 0.0062 -0.0962 -0.0044 0.0423 -0.0942 30 N1 2px 0.0014 0.0042 -0.0300 -0.3914 -0.3302 0.0133 -0.1460 -0.0134 0.1773 -0.4764 31 N1 2py 0.0032 0.0018 -0.0400 -0.6364 -0.5569 0.0212 -0.1647 -0.0197 -0.0612 0.0849 32 N1 2py 0.0048 -0.0094 -0.0341 -0.7848 -0.6827 0.0210 -0.2770 -0.0212 0.1878 0.3993 33 N1 2pz 0.0028 0.0006 -0.0298 -0.5366 -0.4558 0.0148 -0.1364 -0.0189 0.0193 0.1687 34 N1 2pz 0.0032 -0.0009 -0.0372 -0.5666 -0.5262 0.0182 -0.2118 -0.0160 0.1482 0.5214 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0030 0.0008 -0.0061 -0.0674 0.1253 36 N2 2py 0.0013 -0.0084 0.0091 -0.0543 -0.0558 0.0036 -0.0122 0.0010 -0.0599 0.6175 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0413 -0.0090 -0.0013 0.0533 0.0732 0.1263 0.2104 0.2193 0.2880 0.7792 1 FE 2py -0.0019 -0.0098 0.0004 -0.0033 0.0000 0.0277 0.0079 -0.0011 0.0172 0.0266 2 FE 2py -0.0135 -0.0717 0.0031 -0.0239 0.0000 0.2028 0.0579 -0.0076 0.1270 0.2009 3 FE 2py -0.0145 -0.0250 0.0014 0.0103 0.0003 0.1544 0.0513 -0.0546 0.0817 -0.1230 4 FE 2py -0.1320 0.5771 -0.0271 0.0431 -0.0051 -2.4490 -0.7673 1.1586 0.1155 0.0786 5 FE 2py 0.7317 -2.1015 0.0657 -1.4568 -0.0231 -0.0370 0.0083 -0.8326 -1.5155 -0.6012 6 FE 3d2- 0.0416 0.0421 -0.0015 0.0338 0.0005 0.0370 0.1482 0.0249 -0.0717 0.0653 7 FE 3d2- 0.0492 0.0516 -0.0022 0.0650 0.0011 -0.0637 0.1483 -0.0675 -0.0500 0.1203 8 FE 3d2- -0.4246 -0.9033 0.0341 -0.9778 -0.0207 0.1873 -3.2082 -0.3071 2.0716 -0.5309 9 FE 3d1- -0.0831 -0.0348 0.0018 -0.0149 -0.0002 0.0652 -0.0644 -0.0786 -0.0789 -0.3330 10 FE 3d1- -0.0231 -0.0310 0.0011 -0.0244 -0.0004 -0.0993 -0.1271 -0.0461 -0.0615 1.0362 11 FE 3d1- 0.1201 0.6498 -0.0227 0.9347 0.0157 -0.0930 2.0696 -0.4035 1.3770 -1.0965 12 FE 4f3- -0.0006 0.0003 0.0022 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0018 0.0001 0.0004 -0.0007 0.0022 0.0023 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0023 0.0001 0.0015 0.0000 0.0020 -0.0001 -0.0062 0.0018 -0.0039 15 H2 1s 0.0802 0.0146 -0.0011 -0.0685 -0.0009 0.0248 0.0321 0.3041 0.0384 0.2931 16 H2 1s -0.4246 0.3024 -0.0095 -0.1148 -0.0023 0.3906 -0.0825 4.0801 1.2659 -0.2582 17 O1 2py 0.0469 -0.0925 -0.0641 -0.0795 0.0654 0.0209 0.1626 -0.0127 0.0377 0.1820 18 O1 2py 0.0709 -0.1535 -0.1393 -0.1643 0.2011 -0.0048 0.4354 -0.0680 0.0306 -0.1917 19 O1 2py -0.1467 1.3997 0.6144 1.7677 -1.2793 0.6013 1.1319 0.4171 0.0406 0.3860 20 O23 1s 0.0582 -0.0755 0.0023 -0.0551 -0.0006 0.0872 0.0421 0.0628 0.1332 0.0323 21 O23 1s -0.0519 0.1659 -0.0080 0.1843 0.0030 -0.9675 -0.1667 -0.5942 -1.9556 0.4304 22 O23 2px 0.0490 0.0861 -0.1191 0.0045 0.1163 -0.0407 -0.1830 0.2045 0.0057 -0.2309 23 O23 2px 0.0640 0.1624 -0.2560 -0.0114 0.3553 -0.0825 -0.5424 0.6902 -0.0168 0.0630 24 O23 2px -1.0483 -0.5027 1.1601 -0.8150 -2.2949 -0.1840 -1.3612 1.4497 1.7952 -0.3335 25 O23 2py 0.1803 -0.0232 0.0666 -0.1446 -0.0697 -0.0282 0.0079 0.3294 0.0871 -0.0392 26 O23 2py 0.2552 0.0027 0.1412 -0.3273 -0.2107 -0.1545 -0.0665 1.0604 0.0292 -0.2696 27 O23 2py -2.1163 1.7979 -0.7052 1.9844 1.3450 0.8858 -0.0969 3.3408 3.1983 0.1894 28 N1 1s -0.0219 -0.0311 0.0015 -0.0465 -0.0004 0.1087 0.0137 0.0099 -0.1268 0.2116 29 N1 2px -0.2438 0.0381 0.3523 -0.0611 0.3083 -0.1211 0.1034 0.0717 -0.0981 -0.6922 30 N1 2px -0.6020 0.3614 1.0123 0.1305 1.2916 -1.2429 1.3533 0.2818 -0.0514 0.7317 31 N1 2py -0.0187 0.3866 -0.2172 -0.2167 -0.1830 0.0257 -0.0258 -0.0160 -0.0816 -0.8294 32 N1 2py -0.0749 1.3678 -0.6409 -0.6085 -0.7582 -0.8034 -0.3301 -0.2380 0.9565 1.6539 33 N1 2pz 0.2079 -0.1585 0.0044 0.3968 0.0065 0.0497 -0.0921 0.1786 -0.2439 -0.6776 34 N1 2pz 0.5876 -0.4952 0.0129 1.5050 0.0241 -0.7272 -1.2596 0.6288 0.1570 1.4028 35 N2 2py 0.2053 0.1808 0.1979 -0.0655 0.1771 0.1147 -0.1022 -0.0699 0.0445 0.1846 36 N2 2py 0.4940 0.4295 0.5798 -0.4589 0.7342 0.6649 -1.3358 -0.3624 0.5244 0.1922 Orbital 21 22 23 24 25 26 Energy 0.9045 1.1540 1.2351 1.2651 1.2770 1.2933 1 FE 2py 0.0146 -0.0116 -0.0149 -0.0001 0.0035 0.0001 2 FE 2py 0.1106 -0.0891 -0.1147 -0.0008 0.0276 0.0011 3 FE 2py -0.0544 0.0935 0.0870 -0.0006 -0.0086 -0.0001 4 FE 2py -0.0748 -0.8563 0.0131 -0.0025 0.3561 0.0026 5 FE 2py -0.6488 0.4647 0.3107 0.0025 -0.7129 -0.0075 6 FE 3d2- -0.5994 -0.4914 -0.1117 -0.0017 -0.1650 -0.0001 7 FE 3d2- 1.4226 1.1764 0.2585 0.0044 0.4107 0.0008 8 FE 3d2- -2.0483 -0.7011 -0.7441 0.0245 -0.2572 -0.0145 9 FE 3d1- 0.4475 -0.5150 0.0341 0.0075 -0.1884 -0.0063 10 FE 3d1- -0.8353 1.2731 -0.0658 -0.0196 0.4009 0.0161 11 FE 3d1- 0.7477 -0.1872 0.4882 -0.0043 -0.1994 -0.0050 12 FE 4f3- 0.0000 -0.0004 0.0001 -0.0188 -0.0001 0.0011 13 FE 4f2- -0.0037 0.0074 0.0060 0.0006 -0.0017 0.0001 14 FE 4f1- 0.0022 0.0027 0.0000 0.0000 -0.0066 0.0000 15 H2 1s 0.0684 0.7932 -0.1162 0.0315 -1.2770 -0.0267 16 H2 1s 0.4000 -2.1064 0.0584 -0.0555 2.6502 0.0539 17 O1 2py -0.1607 -0.0281 0.0141 0.5778 0.0285 -0.1901 18 O1 2py 0.1245 0.0801 0.0598 -0.7783 -0.0372 0.2380 19 O1 2py 0.9854 0.0319 0.0473 0.5939 0.2574 0.0779 20 O23 1s -0.0051 0.3064 0.0294 -0.0056 -0.0433 0.0024 21 O23 1s 0.1530 0.1246 0.0277 0.0072 -0.5701 -0.0076 22 O23 2px 0.1940 0.0146 0.0483 0.9531 -0.3105 -0.3047 23 O23 2px -0.1105 -0.5081 -0.1881 -1.2611 0.2128 0.3683 24 O23 2px -0.7875 -0.9764 -0.1536 1.0015 0.7321 0.1438 25 O23 2py 0.0194 -0.0212 0.0961 -0.5335 -0.5637 0.1609 26 O23 2py 0.0512 -0.7325 -0.1843 0.7239 0.4041 -0.2056 27 O23 2py 0.6115 -1.6189 -0.2028 -0.6104 1.7127 -0.0453 28 N1 1s 0.0923 -0.0322 -0.0233 -0.0013 0.0213 0.0010 29 N1 2px -0.1849 0.3893 -1.0196 0.4410 0.0339 1.3404 30 N1 2px 0.7478 -0.0780 0.8404 -0.4698 0.2696 -1.0535 31 N1 2py -0.4498 0.4548 0.0909 -0.2272 -0.7425 -0.7714 32 N1 2py 0.6239 -0.0479 -0.2398 0.2298 1.0058 0.6220 33 N1 2pz -0.3936 0.4394 0.9676 -0.0217 0.8616 -0.0114 34 N1 2pz 0.3377 -0.2381 -0.8975 0.0192 -0.2596 0.0123 35 N2 2py -0.0652 -0.1095 0.9551 0.2461 -0.4105 0.7620 36 N2 2py -0.3351 0.0441 -0.8706 -0.2463 0.2737 -0.6123 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6840 -3.1197 -3.1110 -0.8761 -0.7863 -0.7745 -0.7521 -0.9979 -0.8573 -0.9084 1 FE 1s -0.6134 -0.0007 0.0003 -0.0963 -0.0005 -0.0011 -0.0177 -0.0008 0.0007 0.0072 2 FE 1s -1.0881 0.0004 0.0001 -0.2030 -0.0011 -0.0024 -0.0393 -0.0011 0.0015 0.0117 3 FE 1s -0.7203 -0.0076 0.0024 -0.1910 -0.0015 -0.0023 -0.0390 -0.0047 0.0009 0.0355 4 FE 1s -0.0269 0.0208 -0.0060 0.1353 0.0302 0.0047 0.5312 0.0235 -0.0038 -0.1891 5 FE 1s 0.0256 0.0184 -0.0026 0.2347 -0.0560 -0.0063 -1.2041 -0.0144 0.0041 0.1214 6 FE 1s 0.0003 0.0051 -0.0014 -0.1001 0.0055 -0.0006 0.0755 0.0014 0.0000 -0.0119 7 FE 2px 0.0000 -0.0511 -0.1495 -0.0001 -0.0195 -0.0035 0.0011 0.0024 -0.0001 0.0003 8 FE 2px -0.0001 -0.3388 -0.9921 -0.0004 -0.1394 -0.0250 0.0078 0.0177 -0.0009 0.0024 9 FE 2px -0.0001 -0.1778 -0.5218 0.0001 -0.0619 -0.0443 0.0040 -0.0089 -0.0041 -0.0011 10 FE 2px 0.0000 0.0009 -0.0019 0.0013 0.1796 -0.1114 -0.0068 -0.0877 -0.0066 -0.0118 11 FE 2px 0.0002 0.0006 0.0011 -0.0035 0.1922 0.3937 -0.0137 0.0976 0.0261 0.0121 12 FE 2pz 0.0000 0.1495 -0.0509 -0.0048 0.0008 0.0001 0.0142 -0.0001 0.0000 0.0009 13 FE 2pz 0.0001 0.9915 -0.3377 -0.0341 0.0058 0.0005 0.1017 -0.0008 0.0001 0.0057 14 FE 2pz -0.0006 0.5251 -0.1793 -0.0657 0.0054 0.0001 0.0954 0.0011 -0.0001 -0.0074 15 FE 2pz 0.0053 -0.0195 0.0043 0.3770 -0.0416 -0.0021 -0.6441 -0.0216 0.0021 0.1644 16 FE 2pz -0.0057 -0.0095 0.0021 0.2302 -0.0055 0.0022 -0.0238 -0.0012 -0.0006 0.0078 17 FE 3d0 -0.0007 0.0006 -0.0003 -0.0409 -0.0048 -0.0037 -0.1110 0.1667 -0.0188 -1.2382 18 FE 3d0 -0.0019 0.0058 -0.0018 -0.0302 -0.0008 -0.0018 -0.0314 0.0544 -0.0062 -0.4125 19 FE 3d0 -0.0039 0.0128 -0.0037 -0.3223 0.0302 0.0007 0.5008 0.0116 -0.0017 -0.0945 20 FE 3d1+ -0.0002 -0.0007 -0.0019 -0.0014 -0.0424 0.1208 0.0016 -0.8670 -0.9123 -0.1027 21 FE 3d1+ -0.0011 -0.0007 -0.0018 -0.0033 -0.0039 0.1295 -0.0012 -0.2128 -0.2931 -0.0245 22 FE 3d1+ 0.0005 -0.0014 -0.0021 -0.0048 0.1128 0.4225 -0.0105 0.1873 0.0444 0.0240 23 FE 3d2+ -0.0001 0.0000 0.0000 0.0012 0.0771 -0.1069 -0.0040 0.9275 -0.8347 0.1374 24 FE 3d2+ -0.0006 0.0000 -0.0001 0.0003 0.0278 -0.1023 -0.0010 0.2277 -0.2685 0.0352 25 FE 3d2+ 0.0002 0.0009 0.0019 -0.0009 0.0658 0.0091 -0.0036 -0.0271 0.0005 -0.0037 26 FE 4f0 0.0003 0.0008 -0.0004 0.0012 0.0005 0.0012 0.0035 0.0003 0.0001 -0.0005 27 FE 4f1+ 0.0000 -0.0013 0.0005 -0.0005 -0.0006 0.0006 0.0004 0.0001 0.0000 0.0000 28 FE 4f2+ 0.0000 0.0002 -0.0002 0.0007 -0.0030 0.0003 -0.0004 0.0008 -0.0001 0.0002 29 FE 4f3+ 0.0001 0.0004 -0.0005 0.0011 0.0002 0.0000 0.0033 0.0001 0.0000 -0.0007 30 O1 2pz -0.0007 -0.0033 -0.0030 0.1759 0.4304 -0.2031 0.2507 -0.0954 0.0114 -0.0680 31 O1 2pz 0.0001 -0.0029 -0.0029 0.1434 0.3689 -0.1328 0.2028 -0.0935 0.0102 -0.0608 32 O1 2pz -0.0017 0.0021 -0.0016 -0.1777 -0.0128 -0.2075 0.3556 -0.0626 -0.0188 -0.0583 33 O23 2pz -0.0011 -0.0028 0.0052 0.3382 -0.3876 0.2159 0.5641 0.1180 -0.0145 -0.0963 34 O23 2pz 0.0005 -0.0020 0.0043 0.2765 -0.3343 0.1434 0.4612 0.1134 -0.0130 -0.0828 35 O23 2pz -0.0029 0.0055 -0.0012 -0.3631 0.0711 0.2109 0.7032 0.0818 0.0162 -0.0909 36 N1 1s -0.0021 0.0020 -0.0023 0.1147 0.0396 0.1051 -0.1031 0.0187 0.0045 0.0113 37 N1 2px -0.0002 -0.0014 0.0015 -0.2795 -0.0862 -0.2573 0.2550 -0.0550 -0.0248 -0.0248 38 N1 2px 0.0003 -0.0003 0.0023 -0.2673 -0.2302 -0.4652 0.2864 -0.1394 -0.0324 -0.0477 39 N1 2py -0.0003 -0.0023 0.0029 -0.4834 -0.1806 -0.4511 0.4430 -0.0954 -0.0124 -0.0433 40 N1 2py 0.0009 -0.0008 0.0030 -0.4664 -0.1390 -0.4273 0.4771 -0.1212 -0.0333 -0.0672 41 N1 2pz -0.0003 -0.0016 0.0023 -0.3931 -0.1479 -0.3712 0.3449 -0.0748 -0.0233 -0.0504 42 N1 2pz 0.0015 -0.0041 0.0035 -0.4243 -0.1629 -0.4530 0.4351 -0.1363 -0.0338 -0.0479 43 N2 1s -0.0011 0.0017 0.0010 0.0588 -0.0485 -0.1044 -0.0463 -0.0205 -0.0044 0.0020 44 N2 2px -0.0001 0.0023 0.0015 0.2865 -0.2440 -0.5163 -0.2294 -0.1175 -0.0227 0.0035 45 N2 2px -0.0008 0.0020 0.0028 0.2766 -0.2827 -0.5996 -0.2476 -0.1861 -0.0438 0.0064 46 N2 2pz 0.0000 -0.0015 -0.0012 -0.2016 0.1780 0.3686 0.1533 0.0829 0.0227 -0.0104 47 N2 2pz 0.0011 -0.0032 -0.0011 -0.2182 0.1994 0.4505 0.1951 0.1424 0.0335 0.0027 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1794 -0.1373 -0.1044 -0.0338 -0.0259 -0.0013 -0.0007 0.0701 0.0842 0.1359 1 FE 1s -0.0149 0.0000 -0.0098 -0.0006 -0.0061 0.0302 0.0093 0.1692 -0.0019 -0.0011 2 FE 1s -0.0298 0.0000 -0.0172 -0.0012 0.0015 0.0670 0.0208 0.3238 -0.0035 -0.0017 3 FE 1s -0.0482 -0.0001 -0.0436 -0.0024 -0.0735 0.0801 0.0247 0.6337 -0.0079 -0.0057 4 FE 1s 0.4273 0.0001 0.5220 -0.0001 0.9704 0.5933 0.1873 -4.5246 0.0528 0.0404 5 FE 1s -6.6783 -0.0265 -7.7755 0.1936 5.8044 -12.7283 -3.9861 1.3994 0.1597 0.4154 6 FE 1s 0.9100 0.0275 -8.2412 0.0627 3.3263 -4.3192 -1.3510 0.3120 0.0159 0.0411 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 0.0007 -0.0026 -0.0003 -0.0137 -0.0221 8 FE 2px 0.0002 -0.0183 0.0000 -0.0068 0.0002 0.0053 -0.0192 -0.0023 -0.1002 -0.1618 9 FE 2px 0.0000 -0.0127 -0.0001 -0.0321 0.0001 -0.0095 0.0289 -0.0012 -0.0968 -0.1005 10 FE 2px -0.0020 0.1930 0.0005 0.6201 -0.0002 0.2084 -0.6178 0.0373 2.3458 1.6529 11 FE 2px -0.0174 4.1476 0.0200 2.3597 0.0111 0.6211 -1.9152 0.0019 0.8903 -2.5267 12 FE 2pz -0.0049 0.0000 -0.0030 -0.0001 -0.0004 0.0099 0.0031 0.0123 0.0000 0.0003 13 FE 2pz -0.0360 0.0001 -0.0223 -0.0007 -0.0027 0.0727 0.0227 0.0901 0.0002 0.0021 14 FE 2pz 0.0228 0.0001 0.0174 0.0009 -0.0108 -0.0784 -0.0245 0.0346 0.0006 0.0024 15 FE 2pz -0.3353 -0.0037 -0.2480 -0.0132 0.0053 1.3494 0.4240 -1.4834 -0.0237 -0.0802 16 FE 2pz 3.3035 0.0084 5.0988 -0.1063 -3.1717 7.6169 2.3842 -0.4940 -0.0495 -0.1205 17 FE 3d0 -0.0380 0.0002 -0.0420 -0.0003 -0.0854 0.0668 0.0211 -0.0189 0.0005 0.0009 18 FE 3d0 0.0009 -0.0002 -0.0088 0.0006 -0.0478 -0.0135 -0.0040 -0.0323 0.0011 0.0009 19 FE 3d0 0.5629 0.0039 0.4791 0.0145 -0.3824 -2.1717 -0.6832 0.9371 0.0020 0.0140 20 FE 3d1+ 0.0006 -0.0515 0.0001 0.0628 0.0001 0.0015 -0.0050 -0.0040 -0.0070 -0.0833 21 FE 3d1+ -0.0005 -0.0031 -0.0005 0.0454 -0.0010 0.0020 0.0000 0.0083 -0.0013 0.0509 22 FE 3d1+ 0.0011 -0.6887 -0.0039 -0.5062 0.0037 -0.0649 0.2082 0.0040 0.0844 0.0992 23 FE 3d2+ 0.0004 0.0039 0.0004 0.0967 0.0001 -0.0044 0.0163 -0.0020 -0.0034 0.0578 24 FE 3d2+ 0.0001 -0.0207 -0.0001 0.0319 0.0000 -0.0019 0.0081 0.0032 -0.0027 0.0077 25 FE 3d2+ -0.0026 0.4678 0.0032 0.2390 0.0087 0.1092 -0.3323 0.0089 0.3173 -1.0748 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0005 -0.0006 -0.0001 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0004 -0.0029 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0002 -0.0024 -0.0007 -0.0006 0.0020 -0.0003 0.0006 0.0020 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 0.0004 0.0016 0.0007 0.0000 30 O1 2pz -0.0284 -0.0582 -0.0019 0.0442 0.0762 0.0849 -0.0675 0.0724 0.0534 -0.1194 31 O1 2pz -0.0427 -0.0723 -0.0086 0.0457 0.1226 0.1594 -0.0791 0.0662 0.1451 -0.2771 32 O1 2pz 0.4428 -0.5540 0.3777 -0.7361 -0.7813 -1.2440 0.6826 0.8506 -2.4842 1.0621 33 O23 2pz -0.0577 0.0576 -0.0032 -0.0474 0.1523 0.0880 0.1211 0.1447 -0.0568 0.1177 34 O23 2pz -0.0865 0.0718 -0.0163 -0.0518 0.2456 0.2071 0.1937 0.1320 -0.1495 0.2766 35 O23 2pz 0.8749 0.5617 0.7642 0.7488 -1.5421 -1.5321 -1.5541 1.7773 2.4326 -1.1622 36 N1 1s -0.0498 -0.0114 -0.0334 0.0042 0.0265 0.1105 0.0223 0.0977 -0.0212 -0.0942 37 N1 2px 0.0044 0.1099 0.0082 -0.3593 -0.0901 -0.1681 0.2585 -0.1380 0.3192 -0.0703 38 N1 2px -0.0004 0.0152 0.0045 -1.0657 -0.3265 -0.5266 0.7982 -0.6477 1.5298 -0.0166 39 N1 2py 0.0100 -0.0926 0.0146 0.2521 -0.1560 -0.1580 0.0550 -0.2417 -0.1034 0.0358 40 N1 2py 0.0039 -0.2804 0.0119 0.8187 -0.5586 -0.4810 0.1101 -1.1257 -0.1942 0.6037 41 N1 2pz 0.1208 -0.0139 0.1812 -0.1639 0.3184 -0.2381 -0.2777 -0.0757 -0.0764 0.0952 42 N1 2pz 0.0095 -0.0965 0.1679 -0.4387 0.9125 -0.5308 -0.8405 -0.5644 -0.2038 1.0679 43 N2 1s -0.0252 0.0116 -0.0168 -0.0065 0.0130 0.0503 0.0281 0.0498 0.0192 0.0929 44 N2 2px -0.0053 -0.0245 -0.0083 0.0337 0.0904 0.0065 0.2478 0.1413 0.0659 -0.0057 45 N2 2px 0.0002 -0.2348 -0.0068 0.1654 0.3251 0.0451 0.7199 0.6691 0.5821 0.5240 46 N2 2pz 0.0613 0.0126 0.0918 0.1687 0.1609 -0.2036 0.1390 -0.0365 0.0772 -0.0956 47 N2 2pz 0.0065 0.0913 0.0879 0.4536 0.4638 -0.5473 0.5023 -0.2823 0.2031 -1.0882 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1695 0.2090 0.2658 0.3380 0.3434 0.7402 0.7867 0.9683 1.2017 1.2188 1 FE 1s -0.0458 0.0461 -0.0004 0.1475 0.0394 -0.0001 0.0109 -0.0007 0.0246 0.1194 2 FE 1s -0.1053 0.0554 -0.0010 0.2883 0.0776 0.0010 -0.0768 0.0011 0.0683 0.3246 3 FE 1s -0.0993 0.3258 -0.0003 0.5834 0.1532 -0.0075 0.4916 -0.0104 0.0391 0.2086 4 FE 1s -0.5976 -3.9183 -0.0013 -3.5077 -0.9209 0.0643 -3.7007 0.0476 -0.4200 -2.1590 5 FE 1s -27.1782 29.5290 -0.1682 -5.8220 -1.7425 -0.1910 9.9478 -0.0746 -1.1228 -4.9153 6 FE 1s -2.2237 1.3828 -0.0153 -0.9978 -0.2780 0.0027 -0.2612 0.0038 0.0568 0.3799 7 FE 2px -0.0001 -0.0001 -0.0092 0.0087 -0.0322 -0.0261 -0.0004 0.0059 -0.0047 0.0008 8 FE 2px -0.0007 -0.0004 -0.0677 0.0642 -0.2378 -0.1969 -0.0028 0.0444 -0.0355 0.0064 9 FE 2px -0.0011 0.0004 -0.0824 0.0551 -0.2139 0.1106 -0.0007 -0.0057 0.0789 -0.0152 10 FE 2px 0.0064 0.0030 1.6309 -1.1657 4.3912 -0.8221 -0.0042 -0.4914 -0.4626 0.0834 11 FE 2px -0.0309 0.0113 0.8762 -0.4877 1.7653 1.2174 0.0274 0.0825 0.3706 -0.0734 12 FE 2pz -0.0114 0.0121 -0.0002 -0.0238 -0.0062 0.0009 -0.0402 0.0003 -0.0013 -0.0058 13 FE 2pz -0.0835 0.0894 -0.0011 -0.1754 -0.0458 0.0067 -0.3033 0.0020 -0.0096 -0.0437 14 FE 2pz -0.1574 0.0326 -0.0029 -0.2796 -0.0771 -0.0030 0.0900 -0.0001 -0.0350 -0.1652 15 FE 2pz 4.8217 0.7601 0.0607 6.6267 1.7818 -0.0319 1.9419 -0.0224 0.7549 3.6613 16 FE 2pz 7.3776 -6.6751 0.0440 1.9846 0.5756 0.0115 -0.5459 0.0059 0.1553 0.5300 17 FE 3d0 0.0208 0.1181 -0.0008 -0.1975 -0.0535 -0.0003 -0.1422 0.0032 0.1457 0.6835 18 FE 3d0 -0.0134 0.1565 -0.0002 -0.0519 -0.0133 0.0016 0.2793 -0.0053 -0.4045 -1.8978 19 FE 3d0 -2.4935 -8.2325 -0.0191 -2.0262 -0.5210 0.0690 -3.9676 0.0317 0.1202 0.3520 20 FE 3d1+ 0.0004 -0.0008 -0.1316 -0.0057 0.0065 0.2391 0.0035 -0.3725 -0.7165 0.1432 21 FE 3d1+ -0.0009 0.0033 -0.0747 -0.0151 0.0954 -0.8087 -0.0141 0.7873 1.6500 -0.3272 22 FE 3d1+ 0.0017 -0.0160 3.0880 1.1776 -4.5179 1.6183 0.0221 -1.3127 -0.5689 0.1179 23 FE 3d2+ 0.0018 -0.0007 -0.1517 -0.0062 0.0173 -0.1353 -0.0063 -0.7550 0.3093 -0.0600 24 FE 3d2+ -0.0006 0.0004 -0.1763 0.0064 0.0015 0.4824 0.0171 1.6288 -0.7168 0.1374 25 FE 3d2+ -0.0317 0.0016 4.9957 -0.1272 0.3164 0.0688 -0.0019 -2.0286 -0.0868 0.0136 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0033 -0.0018 0.0004 -0.0038 0.0000 -0.0030 -0.0175 27 FE 4f1+ 0.0008 -0.0003 0.0015 0.0019 -0.0062 0.0011 -0.0002 0.0020 0.0094 -0.0017 28 FE 4f2+ -0.0003 0.0002 0.0024 -0.0012 0.0066 -0.0018 0.0003 -0.0005 -0.0047 0.0009 29 FE 4f3+ 0.0019 -0.0011 -0.0013 0.0053 0.0019 -0.0003 0.0003 0.0004 0.0020 0.0098 30 O1 2pz -0.0831 -0.0028 -0.0812 0.1847 -0.1172 -0.0627 0.0078 -0.0849 0.1731 -0.1697 31 O1 2pz -0.1988 -0.0305 -0.2138 0.4724 -0.4059 -0.0551 0.1842 0.0383 0.2916 0.2705 32 O1 2pz 1.9558 -4.2231 -2.1815 -0.1790 -0.3562 -0.5042 -2.2501 0.7689 0.1363 0.4676 33 O23 2pz -0.1654 -0.0053 0.0809 0.2446 0.2303 0.0634 0.0221 0.0782 -0.2526 -0.2092 34 O23 2pz -0.3997 -0.0603 0.2152 0.5457 0.6774 0.0450 0.3756 -0.0396 -0.0981 0.6525 35 O23 2pz 3.8770 -8.4469 2.2062 -0.6499 0.1950 0.6312 -4.4657 -0.7273 0.1874 0.9693 36 N1 1s 0.0367 -0.0387 0.0045 -0.0514 0.0681 -0.1230 -0.1575 0.0008 -0.0289 -0.0097 37 N1 2px -0.0148 -0.1315 -0.1300 -0.1563 0.0701 0.0232 0.5704 0.1631 0.2267 0.2224 38 N1 2px 0.0281 -1.3054 -2.2638 0.4407 0.5273 -1.0796 -1.1021 0.4396 0.1795 0.1429 39 N1 2py -0.0279 -0.2284 0.1381 -0.2289 -0.0522 0.6921 0.9984 -0.2707 0.3864 0.4123 40 N1 2py 0.0200 -2.2674 2.4017 0.9948 -0.1351 -0.6949 -1.8877 -0.5853 -0.0997 0.3032 41 N1 2pz 0.2400 0.0120 -0.0931 -0.1852 0.0566 0.4868 0.5700 0.1356 0.1976 -0.7435 42 N1 2pz 2.3558 1.9934 -0.9558 0.2481 0.9485 -1.0070 -0.9291 0.1496 -0.0250 0.5200 43 N2 1s 0.0202 -0.0201 -0.0050 0.0051 -0.0795 0.1278 -0.0751 -0.0001 0.0232 -0.0120 44 N2 2px 0.0150 0.1325 0.0567 0.1117 0.0956 0.6475 -0.5568 -0.1499 0.3037 -0.3368 45 N2 2px -0.0100 1.3030 0.9269 -0.4828 -0.2877 -1.2051 1.0576 -0.3062 -0.1263 -0.1437 46 N2 2pz 0.1193 0.0053 0.0929 -0.0527 -0.1208 -0.5038 0.2690 -0.1385 -0.3601 -0.2827 47 N2 2pz 1.1591 0.9962 0.9794 0.4334 -0.7633 1.0379 -0.4367 -0.1442 0.1177 0.2384 Orbital 31 32 33 Energy 1.2810 1.2936 1.2983 1 FE 1s 0.0032 -0.0712 0.0016 2 FE 1s 0.0080 -0.1660 0.0034 3 FE 1s 0.0108 -0.2609 0.0075 4 FE 1s -0.0465 1.1852 -0.0284 5 FE 1s -0.1604 3.3160 -0.0668 6 FE 1s -0.0461 0.8316 -0.0269 7 FE 2px -0.0025 -0.0003 -0.0042 8 FE 2px -0.0189 -0.0025 -0.0325 9 FE 2px 0.0269 0.0045 0.0605 10 FE 2px -0.0270 -0.0074 -0.2207 11 FE 2px -0.5501 -0.0389 -0.4673 12 FE 2pz 0.0002 -0.0010 0.0001 13 FE 2pz 0.0012 -0.0085 0.0010 14 FE 2pz -0.0077 0.1498 -0.0042 15 FE 2pz 0.0872 -1.9869 0.0445 16 FE 2pz 0.0898 -1.7036 0.0475 17 FE 3d0 0.0187 -0.4065 0.0085 18 FE 3d0 -0.0516 1.1301 -0.0238 19 FE 3d0 0.0863 -1.5847 0.0444 20 FE 3d1+ -0.1437 -0.0238 -0.0185 21 FE 3d1+ 0.4239 0.0615 0.1572 22 FE 3d1+ -1.7022 -0.1034 0.2689 23 FE 3d2+ -0.1458 -0.0006 0.0580 24 FE 3d2+ 0.3163 -0.0018 -0.2442 25 FE 3d2+ -1.9662 -0.1043 0.1118 26 FE 4f0 -0.0009 0.0089 -0.0006 27 FE 4f1+ 0.0021 0.0006 -0.0028 28 FE 4f2+ 0.0009 -0.0005 -0.0009 29 FE 4f3+ 0.0012 -0.0063 0.0007 30 O1 2pz -0.0833 0.1810 -0.1476 31 O1 2pz 0.1841 -0.4350 0.3498 32 O1 2pz 0.6846 -0.0399 -0.5230 33 O23 2pz 0.0536 0.3655 0.1309 34 O23 2pz -0.1139 -0.9217 -0.3092 35 O23 2pz -0.6797 -0.1544 0.5162 36 N1 1s 0.0106 0.0324 0.0153 37 N1 2px -1.0372 0.2052 -1.4161 38 N1 2px 1.6186 -0.3133 1.4321 39 N1 2py 1.0019 0.5859 0.1343 40 N1 2py -1.3130 -0.8494 -0.0066 41 N1 2pz -0.5893 -1.2104 0.6523 42 N1 2pz 0.8110 1.9242 -0.5477 43 N2 1s -0.0130 0.0149 -0.0166 44 N2 2px 0.4000 -0.2915 -0.5598 45 N2 2px -0.3991 0.4479 0.6724 46 N2 2pz 0.6904 -0.5892 -0.5923 47 N2 2pz -0.9671 0.9094 0.4573 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1143 -0.7840 -0.7719 -1.0588 -0.9825 -0.1376 -0.0345 -0.0006 0.0113 0.0839 1 FE 2py 0.1581 0.0198 -0.0012 -0.0001 -0.0024 -0.0025 -0.0009 -0.0028 -0.0001 0.0141 2 FE 2py 1.0488 0.1417 -0.0084 -0.0008 -0.0177 -0.0184 -0.0069 -0.0207 -0.0006 0.1031 3 FE 2py 0.5510 0.0668 -0.0368 0.0053 0.0087 -0.0127 -0.0320 0.0297 0.0007 0.0983 4 FE 2py 0.0008 -0.1703 -0.1308 0.0136 0.0877 0.1942 0.6172 -0.6391 -0.0143 -2.3820 5 FE 2py -0.0014 -0.2374 0.3687 -0.0261 -0.0969 4.1389 2.3784 -2.0211 -0.0518 -0.8708 6 FE 3d2- 0.0007 0.0571 0.1091 -0.8236 0.9683 -0.0074 -0.0846 -0.0163 0.0003 -0.0024 7 FE 3d2- 0.0002 0.0136 0.1017 -0.2258 0.2373 0.0191 -0.0289 -0.0088 0.0002 -0.0028 8 FE 3d2- 0.0023 0.0681 -0.0021 0.0145 -0.0281 -0.4693 -0.2305 0.3586 0.0076 0.3096 9 FE 3d1- 0.0014 0.0329 0.1258 0.9604 0.8386 -0.0480 0.0513 -0.0062 -0.0007 0.0076 10 FE 3d1- 0.0017 -0.0099 0.1294 0.2658 0.2092 -0.0025 0.0417 -0.0008 -0.0004 0.0006 11 FE 3d1- 0.0026 -0.1598 0.4072 -0.0635 -0.1861 -0.6853 -0.5218 0.2137 0.0091 -0.0745 12 FE 4f3- -0.0014 -0.0004 0.0006 -0.0001 -0.0002 0.0005 0.0009 -0.0004 -0.0034 -0.0020 13 FE 4f2- -0.0012 -0.0029 -0.0008 -0.0003 0.0010 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0012 0.0007 0.0006 0.0001 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0067 0.6745 0.4420 0.0058 -0.1773 0.1012 -0.0782 0.1555 0.0035 0.0919 16 O23 2pz -0.0062 0.5869 0.3085 0.0060 -0.1734 0.1262 -0.0822 0.2151 0.0054 0.2461 17 O23 2pz -0.0017 -0.0980 0.3542 -0.0406 -0.1187 0.9651 1.2700 -1.7744 -0.0471 -4.2601 18 N1 1s 0.0026 -0.0997 0.1708 -0.0089 -0.0340 -0.0202 0.0106 -0.0212 -0.0009 0.0361 19 N1 2px -0.0020 0.2581 -0.4227 0.0186 0.0988 -0.0925 0.2446 0.1058 -0.4463 0.1054 20 N1 2px -0.0027 0.2155 -0.4044 0.0321 0.1275 -0.2816 0.7938 0.2684 -1.4964 0.1961 21 N1 2py -0.0032 0.4279 -0.7300 0.0447 0.1706 0.0052 -0.0743 0.4090 0.2633 -0.1958 22 N1 2py -0.0049 0.5465 -0.8980 0.0753 0.2895 -0.3043 -0.1362 1.1995 0.8789 -1.2998 23 N1 2pz -0.0028 0.3643 -0.6016 0.0422 0.1373 -0.0217 -0.2887 -0.3346 -0.0007 0.1305 24 N1 2pz -0.0036 0.4135 -0.7396 0.0668 0.2421 -0.1611 -0.7697 -1.1067 -0.0020 0.3267 25 N2 2py 0.0001 -0.0093 0.0007 0.0063 -0.0002 0.0829 -0.2551 0.1224 -0.2555 -0.1871 26 N2 2py -0.0003 0.0873 -0.0995 0.0100 0.0344 0.0921 -0.7748 0.3986 -0.8578 -0.8122 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1357 0.2645 0.3412 0.7409 0.9688 1.2063 1.2527 1.2809 1.2985 1 FE 2py 0.0222 0.0092 0.0333 -0.0262 -0.0056 -0.0048 -0.0001 -0.0026 0.0041 2 FE 2py 0.1628 0.0676 0.2461 -0.1972 -0.0428 -0.0366 -0.0006 -0.0200 0.0315 3 FE 2py 0.1007 0.0815 0.2184 0.1120 0.0044 0.0803 0.0009 0.0286 -0.0590 4 FE 2py -1.6631 -1.6257 -4.5252 -0.8285 0.4974 -0.4558 -0.0006 -0.0271 0.2135 5 FE 2py 2.5130 -0.8797 -1.8453 1.2154 -0.0973 0.3676 -0.0140 -0.5750 0.4442 6 FE 3d2- 0.0577 -0.1367 0.0161 0.1333 -0.7269 -0.3327 0.0015 0.1416 0.0636 7 FE 3d2- 0.0090 -0.1723 -0.0017 -0.4713 1.6266 0.7505 -0.0024 -0.3145 -0.2577 8 FE 3d2- -1.0666 4.9976 0.3507 -0.0788 -2.0286 0.0789 0.0319 1.9602 0.1965 9 FE 3d1- 0.0827 0.1177 -0.0071 0.2379 0.3603 -0.7213 -0.0035 -0.1336 0.0144 10 FE 3d1- -0.0494 0.0700 -0.0920 -0.8109 -0.8165 1.6765 0.0108 0.4166 -0.1408 11 FE 3d1- -0.0693 -3.0883 4.6639 1.6298 1.3189 -0.5862 -0.0285 -1.6894 -0.3357 12 FE 4f3- 0.0017 -0.0023 0.0006 0.0010 0.0008 -0.0002 0.0050 -0.0014 -0.0008 13 FE 4f2- 0.0021 0.0016 0.0066 0.0019 -0.0004 0.0049 -0.0003 -0.0012 -0.0016 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0025 0.0090 0.0000 0.0020 0.0020 15 O23 2pz -0.2085 -0.1396 -0.2758 0.1064 -0.1395 -0.3567 0.0032 0.1392 -0.2369 16 O23 2pz -0.4916 -0.3718 -0.8907 0.0880 0.0723 -0.3950 -0.0090 -0.2959 0.5644 17 O23 2pz 1.9317 -3.7928 -0.5540 0.9526 1.3014 -0.0505 -0.0111 -1.1441 -0.9492 18 N1 1s 0.1603 -0.0083 -0.1368 -0.2187 0.0014 -0.0436 0.0007 0.0229 -0.0271 19 N1 2px -0.0381 -0.1410 -0.0107 0.7158 0.2592 0.3229 -1.3826 1.0595 -0.1221 20 N1 2px -0.6159 -2.3924 0.4004 -0.7290 0.6032 -0.1814 0.9758 -1.3705 -0.0202 21 N1 2py 0.0345 -0.0329 -0.1211 0.8598 0.1314 0.5405 0.7996 0.0970 1.2443 22 N1 2py -0.6653 -0.4881 0.0770 -1.9445 0.2657 -0.0582 -0.5610 0.1047 -1.3917 23 N1 2pz -0.1697 0.1607 -0.1788 0.8632 -0.2528 0.5224 -0.0067 -1.0955 -1.1092 24 N1 2pz -1.8887 1.6884 -1.4584 -1.7845 -0.2437 -0.1328 0.0182 1.5509 0.9091 25 N2 2py 0.0477 0.1054 -0.0514 -0.1900 -0.1592 -0.0056 -0.8308 -0.8277 0.7038 26 N2 2py 0.1927 1.8263 -0.3075 -0.3403 -0.3889 0.1254 0.6046 1.2100 -0.6613 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 4 22u 22 020 00 0.128506 0.016514 16 2u2 22 ud0 00 0.070381 0.004954 19 2u2 22 0du 00 0.054653 0.002987 29 u22 22 ud0 00 0.065225 0.004254 32 u22 22 0du 00 -0.057684 0.003327 41 222 2u 0d0 u0 -0.083208 0.006924 44 222 2u 0u0 d0 -0.050550 0.002555 59 222 u2 0d0 0u 0.081964 0.006718 76 22u 20 020 20 -0.124572 0.015518 124 2u2 20 ud0 20 -0.068319 0.004667 127 2u2 20 0du 20 -0.052796 0.002787 173 u22 20 ud0 20 -0.063206 0.003995 176 u22 20 0du 20 0.055554 0.003086 241 22u du 020 ud 0.068360 0.004673 379 22u ud 020 du 0.066484 0.004420 388 22u ud 020 ud 0.072056 0.005192 547 22u 02 020 02 -0.118126 0.013954 595 2u2 02 ud0 02 -0.064659 0.004181 598 2u2 02 0du 02 -0.050295 0.002530 644 u22 02 ud0 02 -0.059905 0.003589 647 u22 02 0du 02 0.053048 0.002814 750 20u 22 220 00 0.067005 0.004490 754 20u 22 u2d 00 -0.061098 0.003733 799 udu 22 220 00 0.087179 0.007600 807 udu 22 022 00 -0.061791 0.003818 848 02u 22 220 00 0.056781 0.003224 852 02u 22 u2d 00 0.059132 0.003497 947 u02 22 2du 00 0.054510 0.002971 996 0u2 22 2du 00 0.050313 0.002531 1070 222 u0 0d0 2u 0.085709 0.007346 1131 222 0u 0d0 u2 -0.082395 0.006789 1134 222 0u 0u0 d2 -0.050584 0.002559 1320 ud2 2u 2d0 u0 -0.054678 0.002990 1421 2uu 2d u20 d0 0.077733 0.006042 1425 2uu 2d 02u d0 -0.061041 0.003726 1467 u2u 2d u20 d0 0.070256 0.004936 1471 u2u 2d 02u d0 0.062280 0.003879 1516 uu2 2d udu d0 0.074216 0.005508 1751 ud2 u2 2d0 0u 0.053836 0.002898 1855 2uu d2 u20 0d -0.076141 0.005797 1859 2uu d2 02u 0d 0.059948 0.003594 1901 u2u d2 u20 0d -0.068894 0.004746 1905 u2u d2 02u 0d -0.061205 0.003746 1950 uu2 d2 udu 0d -0.072533 0.005261 1979 22u uu 020 dd -0.062497 0.003906 2259 22u 00 020 22 0.133924 0.017936 2307 2u2 00 ud0 22 0.073416 0.005390 2310 2u2 00 0du 22 0.056784 0.003224 2356 u22 00 ud0 22 0.067906 0.004611 2359 u22 00 0du 22 -0.059681 0.003562 2462 20u 20 220 20 -0.065011 0.004226 2466 20u 20 u2d 20 0.059213 0.003506 2511 udu 20 220 20 -0.084445 0.007131 2519 udu 20 022 20 0.059540 0.003545 2560 02u 20 220 20 -0.054904 0.003014 2564 02u 20 u2d 20 -0.057075 0.003258 2659 u02 20 2du 20 -0.052569 0.002764 3568 uuu dd u2u dd -0.083625 0.006993 3717 20u 02 220 02 -0.061606 0.003795 3721 20u 02 u2d 02 0.056152 0.003153 3766 udu 02 220 02 -0.080120 0.006419 3774 udu 02 022 02 0.056755 0.003221 3815 02u 02 220 02 -0.052158 0.002720 3819 02u 02 u2d 02 -0.054267 0.002945 3914 u02 02 2du 02 -0.050155 0.002516 4078 00u 22 222 00 0.084179 0.007086 4320 ud2 u0 2d0 2u 0.056246 0.003164 4424 2uu d0 u20 2d -0.079879 0.006381 4428 2uu d0 02u 2d 0.062680 0.003929 4470 u2u d0 u20 2d -0.072122 0.005202 4474 u2u d0 02u 2d -0.063836 0.004075 4519 uu2 d0 udu 2d -0.075772 0.005741 4754 ud2 0u 2d0 u2 -0.054121 0.002929 5048 002 2u 2d2 u0 0.051548 0.002657 5131 2uu 0d u20 d2 0.077257 0.005969 5135 2uu 0d 02u d2 -0.060676 0.003682 5177 u2u 0d u20 d2 0.069799 0.004872 5181 u2u 0d 02u d2 0.061848 0.003825 5226 uu2 0d udu d2 0.073758 0.005440 5280 u0u 2d 22u d0 -0.060931 0.003713 5326 0uu 2d 22u d0 -0.057547 0.003312 5328 0uu 2d u22 d0 -0.051439 0.002646 5606 002 u2 2d2 0u -0.051318 0.002634 5708 u0u d2 22u 0d 0.059894 0.003587 5754 0uu d2 22u 0d 0.056589 0.003202 5756 0uu d2 u22 0d 0.050668 0.002567 6413 20u 00 220 22 0.069905 0.004887 6417 20u 00 u2d 22 -0.063681 0.004055 6426 udu 00 220 22 0.090761 0.008238 6434 udu 00 022 22 -0.063953 0.004090 6439 02u 00 220 22 0.058980 0.003479 6443 02u 00 u2d 22 0.061260 0.003753 6466 u02 00 2du 22 0.056510 0.003193 6479 0u2 00 2du 22 0.052065 0.002711 6513 00u 20 222 20 -0.081048 0.006569 6633 00u 02 222 02 -0.077293 0.005974 6704 002 u0 2d2 2u -0.053319 0.002843 6730 u0u d0 22u 2d 0.062559 0.003914 6732 u0u d0 u22 2d -0.050186 0.002519 6742 0uu d0 22u 2d 0.058999 0.003481 6744 0uu d0 u22 2d 0.052735 0.002781 6818 002 0u 2d2 u2 0.050975 0.002598 6856 u0u 0d 22u d2 -0.060551 0.003666 6868 0uu 0d 22u d2 -0.057140 0.003265 6870 0uu 0d u22 d2 -0.051060 0.002607 6940 00u 00 222 22 0.087025 0.007573 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 3412.62 4793.74 Integral section 0.00 0.00 Orbital transfm. 2.46 2.47 3-part. density 294.90 295.71 Integral section 0.16 0.36 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .28E+07 .62E+07 .48E+07 .47E+07 CPU sec: 115.5 101.5 114.2 102.3 433.5 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .17E+06 .83E+04 .14E+06 .90E+04 CPU sec: 0.0 0.0 0.0 0.0 0.1 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 5.2 4.1 .48E+03 4.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .52E+07 .37E+07 .51E+07 .37E+07 CPU sec: 111.8 99.4 111.2 98.2 420.5 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .27E+06 .11E+05 .56E+05 .13E+05 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.4 1.1 2.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.4 1.1 2.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .11E+06 .57E+04 .13E+05 .46E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 3.2 3.2 3.6 3.2 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.1 1.5 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.1 1.5 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 227.7 201.1 225.9 200.8 855.5 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.012051-0.048576-0.062575-0.220563-0.127697-0.103548-0.176093-0.584970-1.311970 0.010694 2 0.011865-0.048777-0.062917-0.220210-0.127907-0.103831-0.176223-0.585204-1.313204 0.002070 3 0.011852-0.048773-0.062939-0.220209-0.127885-0.103852-0.176234-0.585187-1.313228 0.000726 4 0.011868-0.048758-0.062924-0.220232-0.127878-0.103849-0.176225-0.585175-1.313172 0.000093 5 0.011867-0.048758-0.062925-0.220231-0.127877-0.103850-0.176225-0.585174-1.313173 0.000033 6 0.011867-0.048757-0.062924-0.220233-0.127877-0.103850-0.176225-0.585173-1.313172 0.000017 7 0.011867-0.048757-0.062924-0.220233-0.127877-0.103850-0.176225-0.585173-1.313172 0.000001 8 0.011867-0.048757-0.062924-0.220233-0.127877-0.103850-0.176225-0.585173-1.313172 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00149286 0.00266565 0.00440937 0.00329945 0.01186734 VJTIP -0.00030177 -0.00006542 -0.00016376 -0.00005142 -0.00058237 VJTIM -0.00755590 -0.01666747 -0.00744674 -0.01650447 -0.04817457 ATVX -0.02640294 -0.00860015 -0.01936491 -0.00855632 -0.06292432 AIVX -0.04672202 -0.03955772 -0.09470315 -0.03924988 -0.22023277 VJAIP -0.01877262 -0.01643235 -0.02068532 -0.01482686 -0.07071714 VJAIM -0.01529561 -0.01350816 -0.01629605 -0.01206026 -0.05716007 BVATP -0.00707135 -0.00236462 -0.00689917 -0.00234679 -0.01868194 BVATM -0.01666842 -0.02584000 -0.01679566 -0.02586381 -0.08516788 BJATP -0.02726275 -0.01480847 -0.02542603 -0.01464034 -0.08213760 BJATM -0.03153391 -0.01636724 -0.02987157 -0.01631465 -0.09408737 BJAIP -0.16337288 -0.09369098 -0.09048617 -0.04972461 -0.39727463 BJAIM -0.03388843 -0.04754629 -0.05441496 -0.05204904 -0.18789872 Summed: -0.39335574 -0.29278321 -0.37814412 -0.24888899 -1.31317205 Reference energy: -303.5262025335 E2 (Non-variational): -1.3131720469 Shift correction: -0.0170329010 E2 (Variational): -1.3302049479 Total energy: -304.8564074815 Residual norm: 0.0000000515 Reference weight: 0.72523 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1667741391 One Inactive Excited: -0.3845904020 Two Inactive Excited: -0.7618075059 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.27135034 0.00012270 -0.00014100 -0.00000002 VJTU 1 Mu1.0001 In1.005 0.25449686 -0.00001454 -0.00000076 0.00000000 VJTU 1 Mu1.0001 In1.006 -0.31158920 0.00004211 -0.00000669 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.25861055 -0.00002815 -0.00001987 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.24239096 0.00006515 0.00006996 0.00000000 VJTU 1 Mu1.0004 In1.006 -0.23452540 -0.00027151 -0.00027562 0.00000007 VJTU 1 Mu1.0005 In1.006 -0.22673573 0.00001593 0.00000895 0.00000000 VJTU 1 Mu1.0006 In1.006 -0.21658096 -0.00007184 -0.00004208 0.00000000 VJTU 1 Mu1.0007 In1.006 -0.21236744 -0.00004149 -0.00005474 0.00000000 VJTU 1 Mu1.0008 In1.006 -0.19971502 -0.00002740 -0.00004388 0.00000000 VJTU 1 Mu1.0009 In1.006 -0.19913768 0.00023614 0.00025846 0.00000006 VJTU 1 Mu1.0010 In1.006 -0.19808778 0.00024778 0.00031405 0.00000008 VJTU 1 Mu1.0011 In1.006 -0.19147884 -0.00005469 -0.00005015 0.00000000 VJTU 1 Mu1.0012 In1.006 -0.19020643 -0.00006462 -0.00003518 0.00000000 VJTU 1 Mu1.0013 In1.006 -0.18659975 0.00000309 -0.00006400 0.00000000 VJTU 1 Mu1.0014 In1.006 -0.17787620 -0.00001581 -0.00000209 0.00000000 VJTU 1 Mu1.0015 In1.006 -0.17382765 0.00015523 0.00014091 0.00000002 VJTU 1 Mu1.0016 In1.006 -0.17117250 0.00086528 0.00077876 0.00000067 VJTU 1 Mu1.0017 In1.006 -0.16820373 -0.00020567 -0.00016966 0.00000003 VJTU 1 Mu1.0018 In1.006 -0.16440139 -0.00037010 -0.00030818 0.00000011 VJTU 1 Mu1.0019 In1.006 -0.16248919 -0.00157533 -0.00121265 0.00000191 VJTU 1 Mu1.0020 In1.006 -0.16094975 0.00024312 0.00012720 0.00000003 VJTU 1 Mu1.0021 In1.006 -0.15900946 -0.00029817 -0.00020511 0.00000006 VJTU 1 Mu1.0022 In1.006 -0.15740245 -0.00054811 -0.00041458 0.00000023 VJTU 1 Mu1.0023 In1.006 -0.15662283 0.00024753 0.00018143 0.00000004 VJTU 1 Mu1.0024 In1.006 -0.15595081 0.00008367 0.00007350 0.00000001 VJTU 1 Mu1.0025 In1.006 -0.15184459 -0.00040503 -0.00046897 0.00000019 VJTU 1 Mu1.0026 In1.006 -0.14739795 0.00029427 0.00024245 0.00000007 VJTU 1 Mu1.0027 In1.006 -0.14435567 0.00105910 0.00092824 0.00000098 VJTU 1 Mu1.0028 In1.006 -0.14346199 0.00015819 0.00019466 0.00000003 VJTU 1 Mu1.0029 In1.006 -0.14251908 -0.00050115 -0.00034346 0.00000017 VJTU 1 Mu1.0030 In1.006 -0.14134603 0.00003538 0.00006723 0.00000000 VJTU 1 Mu1.0031 In1.006 -0.13983000 -0.00030406 -0.00014119 0.00000004 VJTU 1 Mu1.0032 In1.006 -0.13678119 -0.00000418 0.00000970 0.00000000 VJTU 1 Mu1.0033 In1.006 -0.13390044 0.00030713 0.00033441 0.00000010 VJTU 1 Mu1.0034 In1.006 -0.13294739 -0.00013098 -0.00013860 0.00000002 VJTU 1 Mu1.0035 In1.006 -0.13127053 0.00042803 0.00027456 0.00000012 VJTU 1 Mu1.0036 In1.006 -0.12956355 0.00045080 0.00027396 0.00000012 VJTU 1 Mu1.0037 In1.006 -0.12782864 0.00074737 0.00044315 0.00000033 VJTU 1 Mu1.0038 In1.006 -0.12460813 -0.00065900 -0.00050569 0.00000033 VJTU 1 Mu1.0039 In1.006 -0.12399720 0.00029706 0.00012532 0.00000004 VJTU 1 Mu1.0040 In1.006 -0.12312798 -0.00138728 -0.00084522 0.00000117 VJTU 1 Mu1.0041 In1.006 -0.12119530 0.00104663 0.00067119 0.00000070 VJTU 1 Mu1.0042 In1.006 -0.11867020 0.00247495 0.00146359 0.00000362 VJTU 1 Mu1.0043 In1.006 -0.11846218 -0.00088692 -0.00047895 0.00000042 VJTU 1 Mu1.0044 In1.006 -0.11638189 0.00017522 0.00012363 0.00000002 VJTU 1 Mu1.0045 In1.006 -0.11463999 -0.00060524 -0.00032141 0.00000019 VJTU 1 Mu1.0046 In1.006 -0.11332428 -0.00020364 -0.00001459 0.00000000 VJTU 1 Mu1.0047 In1.006 -0.11125513 -0.00042080 -0.00022429 0.00000009 VJTU 1 Mu1.0048 In1.006 -0.11042457 -0.00087550 -0.00054027 0.00000047 VJTU 1 Mu1.0049 In1.006 -0.11025287 0.00122606 0.00068851 0.00000084 VJTU 1 Mu1.0050 In1.006 -0.10816830 0.00035962 0.00019065 0.00000007 VJTU 1 Mu1.0051 In1.006 -0.10659919 0.00058770 0.00032147 0.00000019 VJTU 1 Mu1.0052 In1.006 -0.10612149 -0.00149316 -0.00085799 0.00000128 VJTU 1 Mu1.0053 In1.006 -0.10486512 -0.00219010 -0.00135080 0.00000296 VJTU 1 Mu1.0054 In1.006 -0.10440539 -0.00084067 -0.00051111 0.00000043 VJTU 1 Mu1.0055 In1.006 -0.10382107 -0.00051334 -0.00020915 0.00000011 VJTU 1 Mu1.0056 In1.006 -0.10318577 -0.00047478 -0.00022356 0.00000011 VJTU 1 Mu1.0057 In1.006 -0.10146534 -0.00011345 -0.00002763 0.00000000 VJTU 1 Mu1.0058 In1.006 -0.10102680 -0.00011918 -0.00009401 0.00000001 VJTU 1 Mu1.0059 In1.006 -0.09995583 -0.00128751 -0.00069673 0.00000090 VJTU 1 Mu1.0060 In1.006 -0.09887450 0.00191134 0.00091318 0.00000175 VJTU 1 Mu1.0061 In1.006 -0.09755094 0.00026760 0.00027651 0.00000007 VJTU 1 Mu1.0062 In1.006 -0.09625852 0.00107999 0.00067837 0.00000073 VJTU 1 Mu1.0063 In1.006 -0.09581287 -0.00006562 -0.00002218 0.00000000 VJTU 1 Mu1.0064 In1.006 -0.09531255 -0.00126850 -0.00044725 0.00000057 VJTU 1 Mu1.0065 In1.006 -0.09285414 -0.00131743 -0.00058136 0.00000077 VJTU 1 Mu1.0066 In1.006 -0.09245264 0.00187039 0.00105107 0.00000197 VJTU 1 Mu1.0067 In1.006 -0.09122291 -0.00129520 -0.00064453 0.00000083 VJTU 1 Mu1.0068 In1.006 -0.08970875 0.00142420 0.00079745 0.00000114 VJTU 1 Mu1.0069 In1.006 -0.08919748 -0.00056117 -0.00029241 0.00000016 VJTU 1 Mu1.0070 In1.006 -0.08775132 0.00240500 0.00110987 0.00000267 VJTU 1 Mu1.0071 In1.006 -0.08664763 0.00070737 0.00042863 0.00000030 VJTU 1 Mu1.0072 In1.006 -0.08618708 -0.00029658 -0.00016351 0.00000005 VJTU 1 Mu1.0073 In1.006 -0.08535827 -0.00208867 -0.00096019 0.00000201 VJTU 1 Mu1.0074 In1.006 -0.08409805 0.00193962 0.00077723 0.00000151 VJTU 1 Mu1.0075 In1.006 -0.08314944 -0.00143957 -0.00069201 0.00000100 VJTU 1 Mu1.0076 In1.006 -0.08264201 0.00193038 0.00084673 0.00000163 VJTU 1 Mu1.0077 In1.006 -0.08191108 0.00010877 0.00005210 0.00000001 VJTU 1 Mu1.0078 In1.006 -0.07999378 -0.00003192 -0.00001918 0.00000000 VJTU 1 Mu1.0079 In1.006 -0.07979688 0.00211781 0.00097360 0.00000206 VJTU 1 Mu1.0080 In1.006 -0.07887498 -0.00050978 -0.00021272 0.00000011 VJTU 1 Mu1.0081 In1.006 -0.07786872 0.00081399 0.00041042 0.00000033 VJTU 1 Mu1.0082 In1.006 -0.07726523 0.00080314 0.00038581 0.00000031 VJTU 1 Mu1.0083 In1.006 -0.07616210 0.00031519 0.00017892 0.00000006 VJTU 1 Mu1.0084 In1.006 -0.07571798 -0.00133456 -0.00055647 0.00000074 VJTU 1 Mu1.0085 In1.006 -0.07513580 -0.00074151 -0.00046618 0.00000035 VJTU 1 Mu1.0086 In1.006 -0.07457568 0.00019880 0.00014953 0.00000003 VJTU 1 Mu1.0087 In1.006 -0.07307936 0.00320306 0.00142211 0.00000456 VJTU 1 Mu1.0088 In1.006 -0.07130536 -0.00054095 -0.00022361 0.00000012 VJTU 1 Mu1.0089 In1.006 -0.07019470 -0.00036131 -0.00021981 0.00000008 VJTU 1 Mu1.0090 In1.006 -0.06859363 0.00157919 0.00053832 0.00000085 VJTU 1 Mu1.0091 In1.006 -0.06825060 0.00047047 0.00018224 0.00000009 VJTU 1 Mu1.0092 In1.006 -0.06673052 0.00006516 0.00000199 0.00000000 VJTU 1 Mu1.0093 In1.006 -0.06483532 -0.00038798 -0.00012421 0.00000005 VJTU 1 Mu1.0094 In1.006 -0.06467546 0.00036465 0.00006052 0.00000002 VJTU 1 Mu1.0095 In1.006 -0.06367205 -0.00014175 -0.00005884 0.00000001 VJTU 1 Mu1.0096 In1.006 -0.06257477 0.00012749 0.00002867 0.00000000 VJTU 1 Mu1.0097 In1.006 -0.06214713 0.00017962 0.00004768 0.00000001 VJTU 1 Mu1.0098 In1.006 -0.06141153 -0.00017685 -0.00004018 0.00000001 VJTU 1 Mu1.0099 In1.006 -0.06025866 -0.00018359 -0.00009407 0.00000002 VJTU 1 Mu1.0100 In1.006 -0.05938448 0.00012156 0.00005163 0.00000001 VJTU 1 Mu1.0101 In1.006 -0.05747942 0.00017077 0.00008295 0.00000001 VJTU 1 Mu1.0102 In1.006 -0.05701968 0.00003611 -0.00000828 0.00000000 VJTU 1 Mu1.0103 In1.006 -0.05606289 -0.00066846 -0.00024805 0.00000017 VJTU 1 Mu1.0104 In1.006 -0.05523824 -0.00137811 -0.00044057 0.00000061 VJTU 1 Mu1.0105 In1.006 -0.05455328 -0.00034255 -0.00009740 0.00000003 VJTU 1 Mu1.0106 In1.006 -0.05352406 -0.00059469 -0.00019249 0.00000011 VJTU 1 Mu1.0107 In1.006 -0.05333636 -0.00057435 -0.00014729 0.00000008 VJTU 1 Mu1.0108 In1.006 -0.05208496 -0.00178488 -0.00056152 0.00000100 VJTU 1 Mu1.0109 In1.006 -0.05107882 0.00027994 0.00008747 0.00000002 VJTU 1 Mu1.0110 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0.00028053 0.00000020 VJTU 1 Mu1.0129 In1.007 -0.09115240 0.00270075 0.00145479 0.00000393 VJTU 1 Mu1.0130 In1.007 -0.09062162 0.00056651 0.00044247 0.00000025 VJTU 1 Mu1.0131 In1.007 -0.08984383 0.00166939 0.00102898 0.00000172 VJTU 1 Mu1.0132 In1.007 -0.08914880 -0.00185467 -0.00124852 0.00000232 VJTU 1 Mu1.0133 In1.007 -0.08847833 0.00022788 -0.00008845 -0.00000002 VJTU 1 Mu1.0134 In1.007 -0.08769902 0.00152558 0.00061811 0.00000094 VJTU 1 Mu1.0135 In1.007 -0.08623851 0.00052197 0.00035965 0.00000019 VJTU 1 Mu1.0136 In1.007 -0.08542782 0.00027619 0.00022049 0.00000006 VJTU 1 Mu1.0137 In1.007 -0.08486708 0.00067228 0.00038400 0.00000026 VJTU 1 Mu1.0138 In1.007 -0.08410455 -0.00101179 -0.00063870 0.00000065 VJTU 1 Mu1.0139 In1.007 -0.08405730 0.00036162 0.00032941 0.00000012 VJTU 1 Mu1.0140 In1.007 -0.08312948 0.00103397 0.00048564 0.00000050 VJTU 1 Mu1.0141 In1.007 -0.08268944 -0.00180869 -0.00101696 0.00000184 VJTU 1 Mu1.0142 In1.007 -0.08166965 -0.00068222 -0.00027572 0.00000019 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0.00067756 0.00025831 0.00000018 VJTU 1 Mu1.0172 In1.007 -0.05477186 -0.00050381 -0.00026105 0.00000013 VJTU 1 Mu1.0173 In1.007 -0.05278530 0.00045854 0.00031021 0.00000014 VJTU 1 Mu1.0174 In1.007 -0.05185990 -0.00005199 0.00003997 0.00000000 VJTU 1 Mu1.0175 In1.007 -0.05145885 -0.00027559 -0.00003027 0.00000001 VJTU 1 Mu1.0176 In1.007 -0.04990703 -0.00042255 -0.00022238 0.00000009 VJTU 1 Mu1.0177 In1.007 -0.04898897 -0.00132302 -0.00047813 0.00000063 VJTU 1 Mu1.0178 In1.007 -0.04799947 0.00110297 0.00033109 0.00000037 VJTU 1 Mu1.0179 In1.007 -0.04740365 0.00028507 0.00017247 0.00000005 VJTU 1 Mu1.0180 In1.007 -0.04636582 -0.00263237 -0.00084835 0.00000223 VJTU 1 Mu1.0181 In1.007 -0.04516323 -0.00050917 -0.00017556 0.00000009 VJTU 1 Mu1.0182 In1.007 -0.04336275 -0.00031131 -0.00006949 0.00000002 VJTU 1 Mu1.0183 In1.007 -0.04322210 0.00041150 0.00005492 0.00000002 VJTU 1 Mu1.0184 In1.007 -0.04102133 0.00110369 0.00037876 0.00000042 VJTU 1 Mu1.0185 In1.007 -0.03961115 0.00159588 0.00039932 0.00000064 VJTU 1 Mu1.0186 In1.007 -0.03924292 0.00009037 -0.00008135 -0.00000001 VJTU 1 Mu1.0187 In1.007 -0.03746002 0.00389619 0.00091355 0.00000356 VJTU 1 Mu1.0188 In1.007 -0.03657493 -0.00309455 -0.00069568 0.00000215 VJTU 1 Mu1.0189 In1.007 -0.03610897 -0.00045441 -0.00013243 0.00000006 VJTU 1 Mu1.0190 In1.007 -0.03491025 -0.00031975 -0.00008092 0.00000003 VJTU 1 Mu1.0191 In1.007 -0.03415041 -0.00253159 -0.00061104 0.00000155 VJTU 1 Mu1.0192 In1.007 -0.03270172 -0.00016984 -0.00000904 0.00000000 VJTU 1 Mu1.0193 In1.007 -0.03202918 0.00173593 0.00029211 0.00000051 VJTU 1 Mu1.0194 In1.007 -0.02986398 0.00158076 0.00037365 0.00000059 VJTU 1 Mu1.0195 In1.007 -0.02917214 0.00081586 0.00010751 0.00000009 VJTU 1 Mu1.0196 In1.007 -0.02897246 0.00391107 0.00066665 0.00000261 VJTU 1 Mu1.0197 In1.007 -0.02719285 0.00108380 0.00018078 0.00000020 VJTU 1 Mu1.0198 In1.007 -0.02688979 -0.00191643 -0.00036365 0.00000070 VJTU 1 Mu1.0199 In1.007 -0.02598616 -0.00129055 -0.00022602 0.00000029 VJTU 1 Mu1.0200 In1.007 -0.02514775 0.00042919 0.00003798 0.00000002 VJTU 1 Mu1.0201 In1.007 -0.02381549 -0.00142541 -0.00015027 0.00000021 VJTU 1 Mu1.0202 In1.007 -0.02314870 0.00046338 0.00011680 0.00000005 VJTU 1 Mu1.0203 In1.007 -0.02223759 0.00554239 0.00080273 0.00000445 VJTU 1 Mu1.0204 In1.007 -0.02185218 -0.00084708 -0.00011197 0.00000009 VJTU 1 Mu1.0205 In1.007 -0.02111549 0.00011921 0.00004138 0.00000000 VJTU 1 Mu1.0206 In1.007 -0.02043006 0.00160192 0.00018957 0.00000030 VJTU 1 Mu1.0207 In1.007 -0.01985617 -0.00081139 -0.00004511 0.00000004 VJTU 1 Mu1.0208 In1.007 -0.01951749 0.00268779 0.00033108 0.00000089 VJTU 1 Mu1.0209 In1.007 -0.01856331 0.00187046 0.00018860 0.00000035 VJTU 1 Mu1.0210 In1.007 -0.01671429 -0.00126422 -0.00017070 0.00000022 VJTU 1 Mu1.0211 In1.007 -0.01556880 -0.00626056 -0.00065408 0.00000409 VJTU 1 Mu1.0212 In1.007 -0.01550446 -0.00483410 -0.00048734 0.00000236 VJTU 1 Mu1.0213 In1.007 -0.01393228 0.00332919 0.00023442 0.00000078 VJTU 1 Mu1.0214 In1.007 -0.01304001 0.00376197 0.00034779 0.00000131 VJTU 1 Mu1.0215 In1.007 -0.01286630 -0.00068281 -0.00000057 0.00000000 VJTU 1 Mu1.0216 In1.007 -0.01198356 -0.00361160 -0.00023030 0.00000083 VJTU 1 Mu1.0217 In1.007 -0.01063632 -0.00452656 -0.00027581 0.00000125 VJTU 1 Mu1.0218 In1.007 -0.00968625 -0.01120542 -0.00069890 0.00000783 VJTU 1 Mu1.0219 In1.007 -0.00858514 -0.00302143 -0.00019769 0.00000060 VJTU 1 Mu1.0220 In1.007 -0.00752988 0.00139517 0.00010437 0.00000015 VJTU 1 Mu1.0221 In1.007 -0.00571229 -0.00540091 -0.00018663 0.00000101 VJTU 1 Mu1.0222 In1.007 -0.00532738 -0.00145405 -0.00005906 0.00000009 VJTU 1 Mu1.0223 In1.007 -0.00313509 0.00370853 0.00006971 0.00000026 VJTU 1 Mu1.0224 In1.007 -0.00085023 0.00466874 0.00002661 0.00000012 VJTU 1 Mu1.0225 In1.007 0.00064596 0.00377051 -0.00001753 -0.00000007 VJTU 1 Mu1.0226 In1.007 0.00140339 -0.00297515 0.00002986 -0.00000009 VJTU 1 Mu1.0227 In1.007 0.00241606 -0.00360486 0.00005839 -0.00000021 VJTU 1 Mu1.0228 In1.007 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0.00088821 0.00000048 VJTU 2 Mu2.0003 In2.003 -0.30114930 -0.00105192 -0.00123744 0.00000130 VJTU 2 Mu2.0004 In2.003 -0.29144381 0.00088611 0.00114679 0.00000102 VJTU 2 Mu2.0005 In2.003 -0.27966088 -0.00006668 -0.00017408 0.00000001 VJTU 2 Mu2.0006 In2.003 -0.27333170 -0.00016802 -0.00021342 0.00000004 VJTU 2 Mu2.0007 In2.003 -0.26382473 0.00041438 0.00064153 0.00000027 VJTU 2 Mu2.0008 In2.003 -0.26185887 -0.00043391 -0.00047950 0.00000021 VJTU 2 Mu2.0009 In2.003 -0.25726342 -0.00901466 -0.01011046 0.00009114 VJTU 2 Mu2.0010 In2.003 -0.25269942 0.00102604 0.00136268 0.00000140 VJTU 2 Mu2.0011 In2.003 -0.24568170 -0.00124117 -0.00134124 0.00000166 VJTU 2 Mu2.0012 In2.003 -0.24403890 -0.00248197 -0.00298914 0.00000742 VJTU 2 Mu2.0013 In2.003 -0.24290710 -0.00132034 -0.00298840 0.00000395 VJTU 2 Mu2.0014 In2.003 -0.24062369 -0.00010229 -0.00036153 0.00000004 VJTU 2 Mu2.0015 In2.003 -0.23765534 0.00018760 0.00037918 0.00000007 VJTU 2 Mu2.0016 In2.003 -0.23621902 -0.00035807 -0.00050993 0.00000018 VJTU 2 Mu2.0017 In2.003 -0.23283752 -0.00025452 -0.00045038 0.00000011 VJTU 2 Mu2.0018 In2.003 -0.23215610 0.00080682 0.00084310 0.00000068 VJTU 2 Mu2.0019 In2.003 -0.22933384 0.00021927 -0.00007404 -0.00000002 VJTU 2 Mu2.0020 In2.003 -0.22849445 -0.00099732 -0.00062238 0.00000062 VJTU 2 Mu2.0021 In2.003 -0.22603744 0.00086450 0.00169170 0.00000146 VJTU 2 Mu2.0022 In2.003 -0.22146603 -0.00058416 -0.00082859 0.00000048 VJTU 2 Mu2.0023 In2.003 -0.21857082 -0.00055846 -0.00089770 0.00000050 VJTU 2 Mu2.0024 In2.003 -0.21709203 -0.00079935 -0.00080715 0.00000065 VJTU 2 Mu2.0025 In2.003 -0.21468570 -0.00052475 -0.00041596 0.00000022 VJTU 2 Mu2.0026 In2.003 -0.21265272 0.00080960 0.00059308 0.00000048 VJTU 2 Mu2.0027 In2.003 -0.21160599 -0.00011759 -0.00012081 0.00000001 VJTU 2 Mu2.0028 In2.003 -0.21023784 0.00220018 0.00216868 0.00000477 VJTU 2 Mu2.0029 In2.003 -0.20545659 -0.00213980 -0.00210905 0.00000451 VJTU 2 Mu2.0030 In2.003 -0.20424981 0.00388233 0.00367330 0.00001426 VJTU 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Mu2.0088 In2.003 -0.13488473 -0.00025890 -0.00018668 0.00000005 VJTU 2 Mu2.0089 In2.003 -0.13383009 0.00127168 0.00113382 0.00000144 VJTU 2 Mu2.0090 In2.003 -0.13294642 -0.00043817 -0.00037635 0.00000016 VJTU 2 Mu2.0091 In2.003 -0.13248195 -0.00042591 -0.00022786 0.00000010 VJTU 2 Mu2.0092 In2.003 -0.13165018 0.00043674 0.00020923 0.00000009 VJTU 2 Mu2.0093 In2.003 -0.13062126 -0.00006053 -0.00003966 0.00000000 VJTU 2 Mu2.0094 In2.003 -0.12978469 -0.00056066 -0.00045359 0.00000025 VJTU 2 Mu2.0095 In2.003 -0.12962439 -0.00145442 -0.00096925 0.00000141 VJTU 2 Mu2.0096 In2.003 -0.12788118 -0.00030790 -0.00030347 0.00000009 VJTU 2 Mu2.0097 In2.003 -0.12700620 0.00303780 0.00203446 0.00000618 VJTU 2 Mu2.0098 In2.003 -0.12677723 -0.00122047 -0.00082620 0.00000101 VJTU 2 Mu2.0099 In2.003 -0.12536332 -0.00080334 -0.00040212 0.00000032 VJTU 2 Mu2.0100 In2.003 -0.12362861 -0.00097865 -0.00067044 0.00000066 VJTU 2 Mu2.0101 In2.003 -0.12323076 0.00120250 0.00090207 0.00000108 VJTU 2 Mu2.0102 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0.00035638 0.00000021 VJTU 2 Mu2.0131 In2.003 -0.09559601 -0.00433087 -0.00241930 0.00001048 VJTU 2 Mu2.0132 In2.003 -0.09533445 -0.00147696 -0.00087227 0.00000129 VJTU 2 Mu2.0133 In2.003 -0.09411102 -0.00121645 -0.00078468 0.00000095 VJTU 2 Mu2.0134 In2.003 -0.09373260 0.00378262 0.00214924 0.00000813 VJTU 2 Mu2.0135 In2.003 -0.09243591 0.00004591 -0.00030515 -0.00000001 VJTU 2 Mu2.0136 In2.003 -0.09151917 0.00250683 0.00158835 0.00000398 VJTU 2 Mu2.0137 In2.003 -0.08979767 -0.00056949 -0.00017141 0.00000010 VJTU 2 Mu2.0138 In2.003 -0.08908715 -0.00058201 -0.00021279 0.00000012 VJTU 2 Mu2.0139 In2.003 -0.08904847 -0.00156272 -0.00073292 0.00000115 VJTU 2 Mu2.0140 In2.003 -0.08854567 -0.00001514 0.00014711 0.00000000 VJTU 2 Mu2.0141 In2.003 -0.08740338 -0.00050484 -0.00007775 0.00000004 VJTU 2 Mu2.0142 In2.003 -0.08682102 -0.00145418 -0.00084599 0.00000123 VJTU 2 Mu2.0143 In2.003 -0.08560058 0.00212227 0.00115987 0.00000246 VJTU 2 Mu2.0144 In2.003 -0.08414711 -0.00087489 -0.00017342 0.00000015 VJTU 2 Mu2.0145 In2.003 -0.08391732 0.00142466 0.00095073 0.00000135 VJTU 2 Mu2.0146 In2.003 -0.08273054 0.00071009 0.00022217 0.00000016 VJTU 2 Mu2.0147 In2.003 -0.08125580 -0.00127673 -0.00033546 0.00000043 VJTU 2 Mu2.0148 In2.003 -0.07901763 0.00003031 0.00000527 0.00000000 VJTU 2 Mu2.0149 In2.003 -0.07847817 0.00186178 0.00090435 0.00000168 VJTU 2 Mu2.0150 In2.003 -0.07756033 0.00154058 0.00075125 0.00000116 VJTU 2 Mu2.0151 In2.003 -0.07691814 -0.00094141 -0.00043048 0.00000041 VJTU 2 Mu2.0152 In2.003 -0.07640377 0.00021742 -0.00009759 -0.00000002 VJTU 2 Mu2.0153 In2.003 -0.07503944 0.00006255 0.00008861 0.00000001 VJTU 2 Mu2.0154 In2.003 -0.07483065 -0.00004618 0.00001551 0.00000000 VJTU 2 Mu2.0155 In2.003 -0.07370376 0.00017836 -0.00001753 0.00000000 VJTU 2 Mu2.0156 In2.003 -0.07331323 -0.00008181 -0.00011651 0.00000001 VJTU 2 Mu2.0157 In2.003 -0.07197078 0.00204366 0.00090193 0.00000184 VJTU 2 Mu2.0158 In2.003 -0.07181031 -0.00022773 -0.00029574 0.00000007 VJTU 2 Mu2.0159 In2.003 -0.07102525 0.00204675 0.00094657 0.00000194 VJTU 2 Mu2.0160 In2.003 -0.07029007 0.00044949 0.00027435 0.00000012 VJTU 2 Mu2.0161 In2.003 -0.06848738 -0.00025125 -0.00011098 0.00000003 VJTU 2 Mu2.0162 In2.003 -0.06807429 0.00049353 0.00016225 0.00000008 VJTU 2 Mu2.0163 In2.003 -0.06800793 -0.00152012 -0.00065010 0.00000099 VJTU 2 Mu2.0164 In2.003 -0.06711761 -0.00222893 -0.00091874 0.00000205 VJTU 2 Mu2.0165 In2.003 -0.06660271 0.00276870 0.00112802 0.00000312 VJTU 2 Mu2.0166 In2.003 -0.06504151 -0.00054240 -0.00021081 0.00000011 VJTU 2 Mu2.0167 In2.003 -0.06397619 -0.00282870 -0.00105178 0.00000298 VJTU 2 Mu2.0168 In2.003 -0.06297246 0.00102692 0.00042124 0.00000043 VJTU 2 Mu2.0169 In2.003 -0.06238460 0.00195600 0.00076239 0.00000149 VJTU 2 Mu2.0170 In2.003 -0.06151944 0.00240118 0.00090919 0.00000218 VJTU 2 Mu2.0171 In2.003 -0.06042080 0.00150484 0.00059408 0.00000089 VJTU 2 Mu2.0172 In2.003 -0.05921355 -0.00137553 -0.00045391 0.00000062 VJTU 2 Mu2.0173 In2.003 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0.00000022 VJTU 2 Mu2.0202 In2.003 -0.02714460 -0.00110424 -0.00005552 0.00000006 VJTU 2 Mu2.0203 In2.003 -0.02657802 0.00170633 0.00019809 0.00000034 VJTU 2 Mu2.0204 In2.003 -0.02610932 0.00174411 0.00024971 0.00000044 VJTU 2 Mu2.0205 In2.003 -0.02474169 -0.00054328 -0.00019372 0.00000011 VJTU 2 Mu2.0206 In2.003 -0.02412425 -0.00102099 -0.00015694 0.00000016 VJTU 2 Mu2.0207 In2.003 -0.02096428 -0.00037809 -0.00004302 0.00000002 VJTU 2 Mu2.0208 In2.003 -0.02026820 0.00044528 0.00005434 0.00000002 VJTU 2 Mu2.0209 In2.003 -0.01990879 0.00111995 0.00013313 0.00000015 VJTU 2 Mu2.0210 In2.003 -0.01874735 -0.00233018 -0.00023779 0.00000055 VJTU 2 Mu2.0211 In2.003 -0.01599555 0.00091725 0.00008238 0.00000008 VJTU 2 Mu2.0212 In2.003 -0.01400707 0.00233410 0.00018971 0.00000044 VJTU 2 Mu2.0213 In2.003 -0.01181867 0.00112171 0.00009269 0.00000010 VJTU 2 Mu2.0214 In2.003 -0.00968613 -0.00335346 -0.00019804 0.00000066 VJTU 2 Mu2.0215 In2.003 -0.00951123 0.00157314 0.00009640 0.00000015 VJTU 2 Mu2.0216 In2.003 -0.00807549 0.00515873 0.00025680 0.00000132 VJTU 2 Mu2.0217 In2.003 -0.00725534 0.00094330 0.00004314 0.00000004 VJTU 2 Mu2.0218 In2.003 -0.00640354 0.00252183 0.00010809 0.00000027 VJTU 2 Mu2.0219 In2.003 -0.00564206 -0.00086257 -0.00002014 0.00000002 VJTU 2 Mu2.0220 In2.003 -0.00376619 0.00125490 0.00003083 0.00000004 VJTU 2 Mu2.0221 In2.003 -0.00358481 0.00045129 0.00001056 0.00000000 VJTU 2 Mu2.0222 In2.003 0.00271247 -0.00481623 0.00008223 -0.00000040 VJTU 2 Mu2.0223 In2.003 0.00428127 0.00305789 -0.00008173 -0.00000025 VJTU 2 Mu2.0224 In2.003 0.00751736 0.02035546 -0.00094588 -0.00001925 VJTU 2 Mu2.0225 In2.003 0.00837431 0.01100948 -0.00057595 -0.00000634 VJTU 2 Mu2.0226 In2.003 0.01014794 -0.01525898 0.00097307 -0.00001485 VJTU 2 Mu2.0227 In2.003 0.01230907 0.00265681 -0.00022168 -0.00000059 VJTU 2 Mu2.0228 In2.003 0.01725335 -0.00142110 0.00018776 -0.00000027 VJTU 2 Mu2.0229 In2.003 0.01821857 -0.00003702 0.00002786 0.00000000 VJTU 2 Mu2.0230 In2.003 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0.00175846 0.00157960 0.00000278 VJTU 3 Mu3.0101 In3.006 -0.25576147 0.00095420 0.00115608 0.00000110 VJTU 3 Mu3.0102 In3.006 -0.25457971 -0.00560131 -0.00566566 0.00003174 VJTU 3 Mu3.0103 In3.006 -0.25301219 0.00115307 0.00145514 0.00000168 VJTU 3 Mu3.0104 In3.006 -0.25207594 0.00102222 0.00041302 0.00000042 VJTU 3 Mu3.0105 In3.006 -0.25161109 -0.00210722 -0.00218822 0.00000461 VJTU 3 Mu3.0106 In3.006 -0.25055861 0.00120316 0.00104243 0.00000125 VJTU 3 Mu3.0107 In3.006 -0.24899440 0.00258999 0.00318604 0.00000825 VJTU 3 Mu3.0108 In3.006 -0.24811940 0.00162196 0.00244046 0.00000396 VJTU 3 Mu3.0109 In3.006 -0.24788490 0.00003580 -0.00003489 0.00000000 VJTU 3 Mu3.0110 In3.006 -0.24711305 -0.00468980 -0.00519573 0.00002437 VJTU 3 Mu3.0111 In3.006 -0.24602110 -0.00046697 0.00001052 0.00000000 VJTU 3 Mu3.0112 In3.006 -0.24543638 -0.00478408 -0.00472821 0.00002262 VJTU 3 Mu3.0113 In3.006 -0.24448092 0.00093505 0.00056661 0.00000053 VJTU 3 Mu3.0114 In3.006 -0.24345636 0.00251467 0.00307768 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Mu3.0129 In3.006 -0.22848203 -0.00266824 -0.00281101 0.00000750 VJTU 3 Mu3.0130 In3.006 -0.22743817 0.00328592 0.00289107 0.00000950 VJTU 3 Mu3.0131 In3.006 -0.22700827 0.00026563 0.00035933 0.00000010 VJTU 3 Mu3.0132 In3.006 -0.22643326 0.00052187 0.00029286 0.00000015 VJTU 3 Mu3.0133 In3.006 -0.22588119 0.00062943 0.00055293 0.00000035 VJTU 3 Mu3.0134 In3.006 -0.22385461 0.00114649 0.00150522 0.00000173 VJTU 3 Mu3.0135 In3.006 -0.22333947 -0.00050118 -0.00076514 0.00000038 VJTU 3 Mu3.0136 In3.006 -0.22253960 -0.00021715 -0.00073693 0.00000016 VJTU 3 Mu3.0137 In3.006 -0.22153105 0.00024262 -0.00043481 -0.00000011 VJTU 3 Mu3.0138 In3.006 -0.22113082 -0.00254093 -0.00234835 0.00000597 VJTU 3 Mu3.0139 In3.006 -0.22070822 -0.00443391 -0.00501765 0.00002225 VJTU 3 Mu3.0140 In3.006 -0.22026107 0.00041946 -0.00029524 -0.00000012 VJTU 3 Mu3.0141 In3.006 -0.21904915 0.00137891 0.00091175 0.00000126 VJTU 3 Mu3.0142 In3.006 -0.21874266 0.00031211 -0.00015710 -0.00000005 VJTU 3 Mu3.0143 In3.006 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In1.010 0.29622474 0.00003481 -0.00019727 -0.00000001 VJTIP 2 Mu2.0007 In2.002 In1.010 0.29847395 0.00022003 -0.00027888 -0.00000006 VJTIP 2 Mu2.0001 In2.003 In1.006 -0.18196913 -0.00015855 -0.00014663 0.00000002 VJTIP 2 Mu2.0002 In2.003 In1.006 -0.16700908 0.00052877 0.00048183 0.00000025 VJTIP 2 Mu2.0003 In2.003 In1.006 -0.15339329 -0.00001882 -0.00005091 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.006 -0.14541385 -0.00021406 -0.00028169 0.00000006 VJTIP 2 Mu2.0005 In2.003 In1.006 -0.12555645 -0.00016402 -0.00008826 0.00000001 VJTIP 2 Mu2.0006 In2.003 In1.006 -0.11015396 0.00004453 0.00000717 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.006 -0.10790475 -0.00073380 -0.00061514 0.00000045 VJTIP 2 Mu2.0008 In2.003 In1.006 -0.10470177 -0.00161640 -0.00099129 0.00000160 VJTIP 2 Mu2.0009 In2.003 In1.006 -0.09429904 0.00018815 0.00008292 0.00000002 VJTIP 2 Mu2.0010 In2.003 In1.006 -0.08165044 0.00012224 0.00011605 0.00000001 VJTIP 2 Mu2.0011 In2.003 In1.006 -0.04685936 -0.00170082 -0.00058303 0.00000099 VJTIP 2 Mu2.0012 In2.003 In1.006 -0.04320060 0.00066065 0.00018463 0.00000012 VJTIP 2 Mu2.0001 In2.003 In1.007 -0.24099664 -0.00023687 -0.00037481 0.00000009 VJTIP 2 Mu2.0002 In2.003 In1.007 -0.22603659 0.00045555 0.00067161 0.00000031 VJTIP 2 Mu2.0003 In2.003 In1.007 -0.21242080 -0.00006000 -0.00005490 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.007 -0.20444136 -0.00008525 -0.00012179 0.00000001 VJTIP 2 Mu2.0005 In2.003 In1.007 -0.18458396 -0.00000968 -0.00000648 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.007 -0.16918146 0.00017501 0.00017383 0.00000003 VJTIP 2 Mu2.0007 In2.003 In1.007 -0.16693225 -0.00040119 -0.00043883 0.00000018 VJTIP 2 Mu2.0008 In2.003 In1.007 -0.16372927 -0.00057118 -0.00064935 0.00000037 VJTIP 2 Mu2.0009 In2.003 In1.007 -0.15332655 0.00007061 0.00004691 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.007 -0.14067795 -0.00000377 0.00002189 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.007 -0.10588686 -0.00165314 -0.00112260 0.00000186 VJTIP 2 Mu2.0012 In2.003 In1.007 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VJTIM 1 Mu1.0008 In1.009 In1.006 -0.09618126 0.00110969 0.00056911 0.00000063 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.32910962 0.00056911 0.00063885 0.00000036 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.32268164 -0.00043901 -0.00044715 0.00000020 VJTIM 1 Mu1.0003 In1.009 In1.007 -0.25187738 0.00005776 0.00006146 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 -0.22922013 0.00307817 0.00281600 0.00000867 VJTIM 1 Mu1.0005 In1.009 In1.007 -0.22777660 -0.00264704 -0.00238699 0.00000632 VJTIM 1 Mu1.0006 In1.009 In1.007 -0.22223153 -0.00018810 -0.00017564 0.00000003 VJTIM 1 Mu1.0007 In1.009 In1.007 -0.19487069 -0.00040221 -0.00034634 0.00000014 VJTIM 1 Mu1.0008 In1.009 In1.007 -0.15520877 0.00116143 0.00088718 0.00000103 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.41592933 -0.00026828 -0.00032096 0.00000009 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.40950135 0.00019007 0.00022315 0.00000004 VJTIM 1 Mu1.0003 In1.009 In1.008 -0.33869708 0.00019164 0.00022163 0.00000004 VJTIM 1 Mu1.0004 In1.009 In1.008 -0.31603984 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In1.010 In1.006 -0.21422662 0.00016428 0.00017699 0.00000003 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.20868155 0.00082404 0.00073679 0.00000061 VJTIM 1 Mu1.0007 In1.010 In1.006 -0.18132071 -0.00043322 -0.00050253 0.00000022 VJTIM 1 Mu1.0008 In1.010 In1.006 -0.14165880 0.00268051 0.00178393 0.00000478 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.37458716 0.00082575 0.00090184 0.00000074 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.36815918 -0.00055184 -0.00058465 0.00000032 VJTIM 1 Mu1.0003 In1.010 In1.007 -0.29735491 0.00018412 0.00020173 0.00000004 VJTIM 1 Mu1.0004 In1.010 In1.007 -0.27469766 0.00250434 0.00208253 0.00000522 VJTIM 1 Mu1.0005 In1.010 In1.007 -0.27325413 -0.00232095 -0.00246877 0.00000573 VJTIM 1 Mu1.0006 In1.010 In1.007 -0.26770906 -0.00006584 0.00001241 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.007 -0.24034822 -0.00031441 -0.00041704 0.00000013 VJTIM 1 Mu1.0008 In1.010 In1.007 -0.20068631 0.00139438 0.00120768 0.00000168 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.46140686 -0.00041332 -0.00041809 0.00000017 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.45497888 0.00023474 0.00022060 0.00000005 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.38417462 -0.00006401 -0.00007703 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.008 -0.36151737 -0.00056670 -0.00062060 0.00000035 VJTIM 1 Mu1.0005 In1.010 In1.008 -0.36007384 0.00018398 0.00018098 0.00000003 VJTIM 1 Mu1.0006 In1.010 In1.008 -0.35452877 -0.00022670 -0.00021653 0.00000005 VJTIM 1 Mu1.0007 In1.010 In1.008 -0.32716793 0.00001086 0.00003906 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.008 -0.28750601 -0.00027759 -0.00028644 0.00000008 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.48998655 -0.00002652 -0.00006357 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.48355857 -0.00010850 -0.00008957 0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.41275430 0.00014886 0.00015479 0.00000002 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.39009706 0.00295390 0.00230446 0.00000681 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.38865353 -0.00244801 -0.00206162 0.00000505 VJTIM 1 Mu1.0006 In1.010 In1.009 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VJTIM 1 Mu1.0001 In2.005 In2.002 0.24546637 -0.00058235 0.00063213 -0.00000037 VJTIM 1 Mu1.0002 In2.005 In2.002 0.25189435 0.00108797 -0.00118168 -0.00000129 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.38081677 0.00161742 0.00168500 0.00000273 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.37438879 -0.00337389 -0.00385848 0.00001302 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.30358452 0.00008552 0.00009200 0.00000001 VJTIM 1 Mu1.0004 In2.005 In2.003 -0.28092727 0.00066494 0.00073740 0.00000049 VJTIM 1 Mu1.0005 In2.005 In2.003 -0.27948374 -0.00022976 -0.00024514 0.00000006 VJTIM 1 Mu1.0006 In2.005 In2.003 -0.27393867 -0.00006377 -0.00005044 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 -0.24657783 0.00012027 0.00011970 0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.003 -0.20691592 0.00082785 0.00076951 0.00000064 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.49261358 0.00204909 0.00194139 0.00000398 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.48618560 -0.00377077 -0.00411896 0.00001553 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.41538133 0.00007741 0.00009543 0.00000001 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.39272409 -0.00000907 -0.00003516 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.39128056 -0.00001764 -0.00001774 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.38573548 0.00004593 0.00007705 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.35837464 -0.00009596 -0.00010480 0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.31871273 -0.00000309 0.00002830 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.21302192 0.00063647 -0.00056244 -0.00000036 VJTIM 1 Mu1.0002 In2.006 In2.002 0.21944990 -0.00036563 0.00033768 -0.00000012 VJTIM 1 Mu1.0003 In2.006 In2.002 0.29025417 -0.00001083 0.00000724 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.41326122 -0.00151043 -0.00160192 0.00000242 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.40683324 0.00106878 0.00112691 0.00000120 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.33602897 0.00001943 0.00002027 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.31337172 -0.00135322 -0.00153953 0.00000208 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.31192819 0.00046490 0.00050780 0.00000024 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.30638312 0.00037938 0.00041193 0.00000016 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.27902228 -0.00028397 -0.00030292 0.00000009 VJTIM 1 Mu1.0008 In2.006 In2.003 -0.23936037 -0.00145239 -0.00145900 0.00000212 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52505803 -0.00020571 -0.00018266 0.00000004 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.51863005 0.00027276 0.00027350 0.00000007 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.44782578 -0.00002404 -0.00002910 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.42516854 -0.00011383 -0.00009864 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.42372501 0.00003154 0.00002619 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.41817993 -0.00005658 -0.00004897 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.39081909 0.00001003 0.00000511 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.35115718 -0.00002532 -0.00006257 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.57236880 0.00037207 0.00038280 0.00000014 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.56594082 -0.00014898 -0.00014431 0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.49513656 -0.00001420 -0.00001654 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.47247931 0.00040257 0.00047069 0.00000019 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.47103578 -0.00012563 -0.00013979 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.46549071 -0.00011581 -0.00011823 0.00000001 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.43812987 0.00008896 0.00009514 0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.39846795 0.00035078 0.00036691 0.00000013 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.37477511 -0.00001428 -0.00002808 0.00000000 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.36834713 0.00010240 0.00012605 0.00000001 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.29754287 -0.00060292 -0.00071494 0.00000043 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.27488562 -0.00013493 -0.00015348 0.00000002 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.27344209 -0.00001374 -0.00003221 0.00000000 VJTIM 1 Mu1.0006 In3.005 In3.004 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Mu1.0003 In3.006 In3.005 -0.39912180 0.00005248 -0.00000453 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.37646456 0.00133647 0.00075424 0.00000101 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.37502102 -0.00085051 -0.00044558 0.00000038 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.36947595 0.00021879 0.00032485 0.00000007 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.34211511 0.00002876 0.00007350 0.00000000 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.30245320 0.00026924 0.00015915 0.00000004 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.40897296 -0.00000277 -0.00002045 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.40254498 -0.00000843 -0.00005035 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.33174071 0.00007472 0.00009128 0.00000001 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.30908347 0.00001555 0.00002391 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.30763994 0.00000902 0.00002673 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.30209487 0.00010699 0.00013324 0.00000001 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.27473402 0.00000011 0.00000354 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.23507211 0.00000069 0.00000380 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.49875899 -0.00005487 -0.00005518 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.49233101 -0.00018999 -0.00011926 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.42152675 0.00159741 0.00178199 0.00000285 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.39886950 0.00036802 0.00042771 0.00000016 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.39742597 -0.00007062 -0.00002503 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.39188090 0.00257680 0.00339510 0.00000875 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.36452006 0.00023250 0.00025261 0.00000006 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.32485814 -0.00091277 -0.00062635 0.00000057 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51055189 -0.00016672 -0.00019185 0.00000003 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.50412392 0.00008017 0.00011415 0.00000001 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.43331965 -0.00436774 -0.00500853 0.00002188 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.41066240 -0.00051787 -0.00080333 0.00000042 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.40921887 -0.00052282 -0.00060666 0.00000032 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.40367380 -0.00520011 -0.00686818 0.00003572 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.37631296 0.00011171 0.00017174 0.00000002 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.33665105 -0.00086483 -0.00070493 0.00000061 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.48142262 0.00108934 0.00111458 0.00000121 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47499464 -0.00139717 -0.00140078 0.00000196 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.40419037 -0.00021774 -0.00029731 0.00000006 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.38153312 0.00000755 0.00001774 0.00000000 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.38008959 -0.00014648 -0.00017437 0.00000003 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.37454452 0.00000674 0.00000753 0.00000000 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.34718368 0.00009740 0.00010241 0.00000001 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.30752177 0.00002257 0.00002373 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.27834227 0.00012205 -0.00008837 -0.00000001 VJTIM 2 Mu2.0002 In2.002 In1.009 0.28423837 -0.00013330 0.00016179 -0.00000002 VJTIM 2 Mu2.0001 In2.002 In1.010 0.23286473 0.00032524 -0.00031090 -0.00000010 VJTIM 2 Mu2.0002 In2.002 In1.010 0.23876084 0.00022507 -0.00021864 -0.00000005 VJTIM 2 Mu2.0003 In2.002 In1.010 0.28195221 -0.00008922 0.00010589 -0.00000001 VJTIM 2 Mu2.0004 In2.002 In1.010 0.29533917 -0.00032064 0.00033973 -0.00000011 VJTIM 2 Mu2.0005 In2.002 In1.010 0.29767608 0.00037983 -0.00044731 -0.00000017 VJTIM 2 Mu2.0006 In2.002 In1.010 0.29988555 -0.00022897 0.00030207 -0.00000007 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.17351397 -0.00045307 -0.00038572 0.00000017 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.16761786 -0.00081296 -0.00068917 0.00000056 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.12442648 -0.00096505 -0.00065152 0.00000063 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.11103953 0.00058961 0.00037245 0.00000022 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.10870261 -0.00028282 -0.00016656 0.00000005 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.10649315 0.00074051 0.00043525 0.00000032 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.10288210 -0.00140667 -0.00074520 0.00000105 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.09720051 0.00004732 0.00002531 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.06604661 -0.00230973 -0.00091743 0.00000212 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.04387894 0.00006790 0.00001555 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.04135396 -0.00013233 -0.00003281 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.03697565 -0.00196398 -0.00041668 0.00000082 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.23254148 0.00169172 0.00153474 0.00000260 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.22664537 0.00279993 0.00283300 0.00000793 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.18345399 -0.00050891 -0.00045436 0.00000023 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.17006704 -0.00275148 -0.00245142 0.00000675 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.16773012 0.00135065 0.00103277 0.00000139 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.16552066 -0.00426490 -0.00343656 0.00001466 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.16190961 -0.00067577 -0.00051283 0.00000035 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.15622802 -0.00043019 -0.00032781 0.00000014 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.12507412 -0.00103045 -0.00069505 0.00000072 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.10290645 -0.00277796 -0.00161441 0.00000448 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.10038147 -0.00151801 -0.00088463 0.00000134 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.09600316 -0.00084327 -0.00044255 0.00000037 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.31936118 -0.00002340 0.00003166 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.31346507 0.00013480 0.00017788 0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.27027370 0.00024411 0.00028614 0.00000007 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.25688675 0.00000426 -0.00000839 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.25454983 0.00003491 0.00003450 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.25234036 0.00016110 0.00015318 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.24872932 0.00034154 0.00029004 0.00000010 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.24304773 -0.00000591 0.00000052 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.21189382 0.00038581 0.00045014 0.00000017 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.18972616 0.00004631 0.00005858 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.18720118 0.00008160 0.00007545 0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.18282287 0.00004665 0.00006584 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.34794087 0.00114044 0.00096641 0.00000110 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.34204476 0.00184453 0.00206067 0.00000380 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.29885339 -0.00008500 -0.00010923 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.28546643 -0.00201741 -0.00233968 0.00000472 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.28312952 -0.00112947 -0.00109376 0.00000124 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.28092005 -0.00513452 -0.00523724 0.00002689 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.27730901 0.00056416 0.00057632 0.00000033 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.27162741 0.00032064 0.00030838 0.00000010 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.24047351 -0.00067752 -0.00065780 0.00000045 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.21830584 0.00257299 0.00238664 0.00000614 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.21578086 0.00108950 0.00102600 0.00000112 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.21140255 -0.00022702 -0.00019997 0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.39341840 -0.00099806 -0.00098553 0.00000098 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.38752230 -0.00098529 -0.00108652 0.00000107 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.34433092 0.00028780 0.00031128 0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.33094397 0.00067012 0.00082782 0.00000055 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.32860705 -0.00269541 -0.00245351 0.00000661 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.32639759 0.00106187 0.00113726 0.00000121 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.32278654 0.00145480 0.00144730 0.00000211 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.31710495 0.00079724 0.00087030 0.00000069 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.28595105 0.00031317 0.00033019 0.00000010 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.26378338 0.00549804 0.00518230 0.00002849 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.26125840 0.00229082 0.00250678 0.00000574 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.25688009 0.00071397 0.00069009 0.00000049 VJTIM 2 Mu2.0001 In2.004 In1.004 0.29762876 0.00048245 -0.00052622 -0.00000025 VJTIM 2 Mu2.0001 In2.004 In1.005 0.28077527 0.00072614 -0.00081727 -0.00000059 VJTIM 2 Mu2.0002 In2.004 In1.005 0.28667138 0.00089459 -0.00105654 -0.00000095 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.28531078 0.00081362 0.00090469 0.00000074 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.27941467 0.00087757 0.00092815 0.00000081 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.23622330 0.00080713 0.00079057 0.00000064 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.22283635 0.00035828 0.00034546 0.00000012 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.22049943 0.00025510 0.00023045 0.00000006 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.21828996 0.00064262 0.00060193 0.00000039 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.21467892 0.00097416 0.00087334 0.00000085 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.20899733 -0.00002533 -0.00001643 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.17784342 -0.00157217 -0.00129710 0.00000204 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.15567576 0.00104425 0.00084437 0.00000088 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.15315077 0.00002356 0.00001183 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.14877247 -0.00189139 -0.00136651 0.00000258 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.34433829 -0.00170768 -0.00194757 0.00000333 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.33844218 -0.00282604 -0.00317564 0.00000897 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.29525081 0.00031500 0.00034887 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.28186385 -0.00173265 -0.00197261 0.00000342 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.27952694 -0.00140192 -0.00148377 0.00000208 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.27731747 -0.00474477 -0.00493476 0.00002341 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.27370643 -0.00002273 0.00002923 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.26802483 0.00048967 0.00039981 0.00000020 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.23687093 -0.00096622 -0.00097934 0.00000095 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.21470327 -0.00166960 -0.00150054 0.00000251 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.21217828 -0.00097932 -0.00079395 0.00000078 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.20779997 -0.00091412 -0.00081419 0.00000074 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.43115800 -0.00025352 -0.00030166 0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.42526189 -0.00020243 -0.00023405 0.00000005 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.38207051 -0.00031853 -0.00033123 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.36868356 0.00005247 0.00005664 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.36634664 -0.00003644 -0.00003381 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.36413718 0.00014907 0.00016139 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.36052613 -0.00021970 -0.00021897 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.35484454 -0.00000483 -0.00000430 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.32369064 0.00018356 0.00021531 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.30152297 -0.00031023 -0.00034886 0.00000011 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.29899799 -0.00000177 0.00000535 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.29461968 0.00034774 0.00034980 0.00000012 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.45973768 -0.00054099 -0.00055210 0.00000030 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.45384157 -0.00173189 -0.00184144 0.00000319 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.41065020 0.00032831 0.00034534 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.39726325 -0.00160107 -0.00186783 0.00000299 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.39492633 0.00012988 0.00004913 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.39271686 -0.00467743 -0.00486243 0.00002274 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.38910582 0.00017278 0.00018972 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38342423 -0.00034291 -0.00025026 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.35227032 -0.00069633 -0.00075062 0.00000052 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.33010266 0.00106196 0.00089025 0.00000095 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.32757768 0.00072863 0.00059204 0.00000043 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.32319937 -0.00042185 -0.00045517 0.00000019 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.50521522 -0.00029086 -0.00027318 0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.49931911 0.00010674 0.00018635 0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.45612773 0.00010642 0.00008772 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.44274078 0.00048434 0.00060711 0.00000029 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.44040386 0.00058322 0.00036519 0.00000021 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.43819440 0.00148387 0.00159568 0.00000237 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.43458335 -0.00001626 0.00003116 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.42890176 -0.00085435 -0.00069357 0.00000059 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.39774786 0.00030542 0.00034451 0.00000011 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.37558019 0.00360940 0.00310546 0.00001121 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.37305521 0.00170219 0.00154856 0.00000264 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.36867690 0.00059939 0.00057190 0.00000034 VJTIM 2 Mu2.0001 In2.005 In1.004 0.25031798 -0.00068178 0.00064400 -0.00000044 VJTIM 2 Mu2.0002 In2.005 In1.004 0.25621409 -0.00059877 0.00059446 -0.00000036 VJTIM 2 Mu2.0003 In2.005 In1.004 0.29940547 -0.00035899 0.00040285 -0.00000014 VJTIM 2 Mu2.0001 In2.005 In1.005 0.23346450 -0.00126351 0.00126660 -0.00000160 VJTIM 2 Mu2.0002 In2.005 In1.005 0.23936061 -0.00153593 0.00159377 -0.00000245 VJTIM 2 Mu2.0003 In2.005 In1.005 0.28255198 0.00022078 -0.00024332 -0.00000005 VJTIM 2 Mu2.0004 In2.005 In1.005 0.29593893 0.00038756 -0.00043637 -0.00000017 VJTIM 2 Mu2.0005 In2.005 In1.005 0.29827585 -0.00041812 0.00055526 -0.00000023 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.33262155 -0.00140430 -0.00148439 0.00000208 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.32672545 -0.00138486 -0.00146824 0.00000203 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.28353407 -0.00141189 -0.00143636 0.00000203 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.27014712 0.00018723 0.00019533 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.26781020 -0.00056847 -0.00054115 0.00000031 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.26560073 0.00031198 0.00031663 0.00000010 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.26198969 -0.00215597 -0.00211858 0.00000457 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.25630810 0.00006115 0.00005307 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.22515419 -0.00077737 -0.00071819 0.00000056 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.20298653 -0.00079116 -0.00076550 0.00000061 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.20046155 -0.00006703 -0.00005737 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.19608324 -0.00104178 -0.00087408 0.00000091 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.39164906 0.00366846 0.00377270 0.00001384 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.38575295 0.00508288 0.00572842 0.00002912 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.34256158 -0.00068671 -0.00077269 0.00000053 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.32917463 -0.00094054 -0.00116521 0.00000110 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.32683771 0.00292694 0.00292628 0.00000857 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.32462824 -0.00147204 -0.00151327 0.00000223 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.32101720 -0.00039921 -0.00039444 0.00000016 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.31533561 -0.00091534 -0.00077433 0.00000071 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.28418170 -0.00023320 -0.00025509 0.00000006 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.26201404 -0.00157430 -0.00156419 0.00000246 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.25948906 -0.00047755 -0.00040825 0.00000019 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.25511075 -0.00037360 -0.00032519 0.00000012 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.47846877 0.00034688 0.00035491 0.00000012 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.47257266 0.00010880 0.00010133 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.42938129 0.00008336 0.00016123 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.41599433 0.00002634 0.00003285 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.41365741 0.00002594 -0.00000280 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.41144795 0.00002472 0.00002307 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.40783690 0.00010741 0.00016618 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.40215531 0.00000591 0.00001482 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.37100141 0.00008193 0.00010134 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.34883374 0.00042173 0.00048512 0.00000020 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.34630876 0.00003013 0.00003304 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.34193045 0.00033329 0.00032455 0.00000011 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.50704846 0.00223011 0.00203924 0.00000455 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.50115235 0.00371251 0.00397613 0.00001476 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.45796097 -0.00048468 -0.00054043 0.00000026 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.44457402 -0.00076111 -0.00097039 0.00000074 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.44223710 -0.00047561 -0.00018106 0.00000009 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.44002764 -0.00188637 -0.00185585 0.00000350 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.43641659 -0.00042103 -0.00042275 0.00000018 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.43073500 0.00068174 0.00047592 0.00000032 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.39958110 -0.00020946 -0.00022188 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.37741343 -0.00013473 -0.00029337 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.37488845 0.00021991 0.00013681 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.37051014 -0.00016818 -0.00015053 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.55252599 -0.00015484 -0.00009108 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.54662988 -0.00070975 -0.00085249 0.00000061 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.50343851 0.00012181 0.00014961 0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.49005155 0.00026122 0.00031802 0.00000008 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.48771464 -0.00139881 -0.00067684 0.00000095 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.48550517 0.00092602 0.00093324 0.00000086 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.48189413 0.00031779 0.00019558 0.00000006 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.47621254 0.00135806 0.00103491 0.00000141 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.44505863 0.00012219 0.00012883 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.42289097 0.00064199 0.00021645 0.00000014 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.42036598 0.00064151 0.00054341 0.00000035 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.41598768 0.00017182 0.00011640 0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.004 0.21787354 -0.00081304 0.00072522 -0.00000059 VJTIM 2 Mu2.0002 In2.006 In1.004 0.22376964 -0.00039882 0.00036649 -0.00000015 VJTIM 2 Mu2.0003 In2.006 In1.004 0.26696102 0.00003451 -0.00003907 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.004 0.28034797 0.00010821 -0.00010771 -0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.004 0.28268489 -0.00047327 0.00052013 -0.00000025 VJTIM 2 Mu2.0006 In2.006 In1.004 0.28489435 -0.00038199 0.00039798 -0.00000015 VJTIM 2 Mu2.0007 In2.006 In1.004 0.28850540 0.00019521 -0.00019904 -0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.004 0.29418699 0.00002565 -0.00002509 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.005 0.20102005 -0.00040150 0.00033517 -0.00000013 VJTIM 2 Mu2.0002 In2.006 In1.005 0.20691616 -0.00016281 0.00012935 -0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.005 0.25010753 -0.00008509 0.00007754 -0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.005 0.26349449 -0.00002800 0.00002770 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.005 0.26583140 0.00007349 -0.00008024 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.005 0.26804087 0.00009954 -0.00010266 -0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.005 0.27165191 -0.00006094 0.00006235 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.005 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0.00000052 VJTIM 2 Mu2.0005 In4.002 In3.006 -0.42876413 0.00009754 0.00017771 0.00000002 VJTIM 2 Mu2.0006 In4.002 In3.006 -0.42655466 -0.00325078 -0.00387317 0.00001259 VJTIM 2 Mu2.0007 In4.002 In3.006 -0.42294362 0.00015789 0.00016612 0.00000003 VJTIM 2 Mu2.0008 In4.002 In3.006 -0.41726203 -0.00005809 -0.00003477 0.00000000 VJTIM 2 Mu2.0009 In4.002 In3.006 -0.38610812 -0.00018710 -0.00014469 0.00000003 VJTIM 2 Mu2.0010 In4.002 In3.006 -0.36394046 -0.00013874 0.00002880 0.00000000 VJTIM 2 Mu2.0011 In4.002 In3.006 -0.36141548 -0.00010838 -0.00013746 0.00000001 VJTIM 2 Mu2.0012 In4.002 In3.006 -0.35703717 -0.00041279 -0.00048014 0.00000020 VJTIM 2 Mu2.0001 In4.002 In3.007 -0.51598043 -0.00017006 -0.00018513 0.00000003 VJTIM 2 Mu2.0002 In4.002 In3.007 -0.51008432 -0.00008483 -0.00018846 0.00000002 VJTIM 2 Mu2.0003 In4.002 In3.007 -0.46689294 -0.00079892 -0.00085266 0.00000068 VJTIM 2 Mu2.0004 In4.002 In3.007 -0.45350599 -0.00013162 -0.00011381 0.00000001 VJTIM 2 Mu2.0005 In4.002 In3.007 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Mu2.0006 In4.003 In3.004 -0.33705787 -0.00032255 -0.00040665 0.00000013 VJTIM 2 Mu2.0007 In4.003 In3.004 -0.33344683 0.00017058 0.00017853 0.00000003 VJTIM 2 Mu2.0008 In4.003 In3.004 -0.32776524 -0.00000224 0.00000468 0.00000000 VJTIM 2 Mu2.0009 In4.003 In3.004 -0.29661133 0.00148193 0.00168069 0.00000249 VJTIM 2 Mu2.0010 In4.003 In3.004 -0.27444367 -0.00015620 -0.00019778 0.00000003 VJTIM 2 Mu2.0011 In4.003 In3.004 -0.27191869 0.00009717 0.00011539 0.00000001 VJTIM 2 Mu2.0012 In4.003 In3.004 -0.26754038 0.00220634 0.00262660 0.00000580 VJTIM 2 Mu2.0001 In4.003 In3.005 -0.49386472 -0.00012382 -0.00008158 0.00000001 VJTIM 2 Mu2.0002 In4.003 In3.005 -0.48796862 0.00005061 0.00014088 0.00000001 VJTIM 2 Mu2.0003 In4.003 In3.005 -0.44477724 0.00015615 0.00009824 0.00000002 VJTIM 2 Mu2.0004 In4.003 In3.005 -0.43139029 0.00127464 0.00109294 0.00000139 VJTIM 2 Mu2.0005 In4.003 In3.005 -0.42905337 -0.00014676 -0.00016421 0.00000002 VJTIM 2 Mu2.0006 In4.003 In3.005 -0.42684390 0.00477126 0.00545417 0.00002602 VJTIM 2 Mu2.0007 In4.003 In3.005 -0.42323286 -0.00000676 0.00000539 0.00000000 VJTIM 2 Mu2.0008 In4.003 In3.005 -0.41755127 0.00010123 0.00011258 0.00000001 VJTIM 2 Mu2.0009 In4.003 In3.005 -0.38639736 0.00113266 0.00130854 0.00000148 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.36422970 -0.00136303 -0.00090067 0.00000123 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.36170472 -0.00049264 -0.00020236 0.00000010 VJTIM 2 Mu2.0012 In4.003 In3.005 -0.35732641 0.00072955 0.00099467 0.00000073 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.50565763 0.00050433 0.00040948 0.00000021 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.49976152 0.00005250 -0.00019851 -0.00000001 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.45657014 0.00007539 0.00012091 0.00000001 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.44318319 -0.00492439 -0.00447382 0.00002203 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.44084627 0.00008078 0.00013549 0.00000001 VJTIM 2 Mu2.0006 In4.003 In3.006 -0.43863681 -0.01131232 -0.01258994 0.00014242 VJTIM 2 Mu2.0007 In4.003 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0.00000029 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.45174912 -0.00001845 -0.00002256 0.00000000 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.42059521 0.00433763 0.00500394 0.00002171 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.39842755 -0.00040038 -0.00060645 0.00000024 VJTIM 2 Mu2.0011 In4.003 In3.007 -0.39590256 0.00029324 0.00032567 0.00000010 VJTIM 2 Mu2.0012 In4.003 In3.007 -0.39152426 0.00534318 0.00704788 0.00003766 VJTIM 3 Mu3.0001 In3.004 In1.006 -0.25073023 0.00000542 0.00005258 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.006 -0.19164343 -0.00038170 -0.00032373 0.00000012 VJTIM 3 Mu3.0003 In3.004 In1.006 -0.18274410 0.00034038 0.00030081 0.00000010 VJTIM 3 Mu3.0004 In3.004 In1.006 -0.15728848 -0.00068796 -0.00057939 0.00000040 VJTIM 3 Mu3.0005 In3.004 In1.006 -0.12695056 -0.00064056 -0.00045779 0.00000029 VJTIM 3 Mu3.0006 In3.004 In1.006 -0.11485889 -0.00033992 -0.00022130 0.00000008 VJTIM 3 Mu3.0007 In3.004 In1.006 -0.10146266 0.00007916 0.00004695 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.006 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VJTIM 3 Mu3.0007 In3.004 In1.010 -0.32136710 0.00022432 0.00029251 0.00000007 VJTIM 3 Mu3.0008 In3.004 In1.010 -0.31141833 -0.00092183 -0.00098227 0.00000091 VJTIM 3 Mu3.0009 In3.004 In1.010 -0.30506820 0.00015473 0.00020283 0.00000003 VJTIM 3 Mu3.0010 In3.004 In1.010 -0.30092757 -0.00027634 -0.00037509 0.00000010 VJTIM 3 Mu3.0011 In3.004 In1.010 -0.26479298 0.00124096 0.00121528 0.00000151 VJTIM 3 Mu3.0012 In3.004 In1.010 -0.23673278 0.00015132 0.00016189 0.00000002 VJTIM 3 Mu3.0013 In3.004 In1.010 -0.22750974 -0.00104576 -0.00112637 0.00000118 VJTIM 3 Mu3.0001 In3.005 In1.004 0.24242328 0.00005116 -0.00002887 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.005 0.22556979 0.00007151 -0.00005491 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.005 0.28465659 0.00000235 -0.00000294 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.005 0.29355592 0.00006118 -0.00006346 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.34051626 -0.00011449 -0.00010710 0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.28142946 0.00064883 0.00069490 0.00000045 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.27253013 -0.00059180 -0.00066138 0.00000039 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.24707451 -0.00063711 -0.00070618 0.00000045 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.21673659 0.00085214 0.00088613 0.00000076 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.20464492 -0.00291955 -0.00279976 0.00000817 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.19124869 0.00257429 0.00233383 0.00000601 VJTIM 3 Mu3.0008 In3.005 In1.006 -0.18129992 0.00174353 0.00149519 0.00000261 VJTIM 3 Mu3.0009 In3.005 In1.006 -0.17494980 0.00085650 0.00071924 0.00000062 VJTIM 3 Mu3.0010 In3.005 In1.006 -0.17080917 -0.00203317 -0.00165584 0.00000337 VJTIM 3 Mu3.0011 In3.005 In1.006 -0.13467457 0.00075321 0.00058969 0.00000044 VJTIM 3 Mu3.0012 In3.005 In1.006 -0.10661438 0.00006957 0.00003541 0.00000000 VJTIM 3 Mu3.0013 In3.005 In1.006 -0.09739133 -0.00003762 -0.00005557 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.007 -0.39954377 -0.00000226 -0.00003033 0.00000000 VJTIM 3 Mu3.0002 In3.005 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VJTIM 3 Mu3.0007 In3.006 In1.007 -0.26206911 -0.00016008 -0.00014182 0.00000002 VJTIM 3 Mu3.0008 In3.006 In1.007 -0.25212033 0.00353703 0.00361713 0.00001279 VJTIM 3 Mu3.0009 In3.006 In1.007 -0.24577021 -0.00147659 -0.00121732 0.00000180 VJTIM 3 Mu3.0010 In3.006 In1.007 -0.24162958 -0.00037989 -0.00032108 0.00000012 VJTIM 3 Mu3.0011 In3.006 In1.007 -0.20549498 0.00094425 0.00088618 0.00000084 VJTIM 3 Mu3.0012 In3.006 In1.007 -0.17743479 0.00042353 0.00037112 0.00000016 VJTIM 3 Mu3.0013 In3.006 In1.007 -0.16821174 -0.00026133 -0.00019460 0.00000005 VJTIM 3 Mu3.0001 In3.006 In1.008 -0.49815638 -0.00001108 -0.00002480 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.008 -0.43906958 0.00003199 0.00004630 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.008 -0.43017025 -0.00015164 -0.00014702 0.00000002 VJTIM 3 Mu3.0004 In3.006 In1.008 -0.40471463 -0.00001268 -0.00001424 0.00000000 VJTIM 3 Mu3.0005 In3.006 In1.008 -0.37437671 0.00013884 0.00015857 0.00000002 VJTIM 3 Mu3.0006 In3.006 In1.008 -0.36228503 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In3.006 In1.009 -0.39086472 0.00002699 0.00011842 0.00000000 VJTIM 3 Mu3.0007 In3.006 In1.009 -0.37746850 0.00027846 0.00016577 0.00000005 VJTIM 3 Mu3.0008 In3.006 In1.009 -0.36751973 -0.00220862 -0.00167538 0.00000370 VJTIM 3 Mu3.0009 In3.006 In1.009 -0.36116960 0.00121930 0.00105500 0.00000129 VJTIM 3 Mu3.0010 In3.006 In1.009 -0.35702897 0.00013781 0.00004574 0.00000001 VJTIM 3 Mu3.0011 In3.006 In1.009 -0.32089438 -0.00000602 0.00011673 0.00000000 VJTIM 3 Mu3.0012 In3.006 In1.009 -0.29283418 -0.00007839 -0.00007030 0.00000001 VJTIM 3 Mu3.0013 In3.006 In1.009 -0.28361114 0.00012513 0.00010633 0.00000001 VJTIM 3 Mu3.0001 In3.006 In1.010 -0.57221360 0.00017611 0.00014291 0.00000003 VJTIM 3 Mu3.0002 In3.006 In1.010 -0.51312680 -0.00050489 -0.00051129 0.00000026 VJTIM 3 Mu3.0003 In3.006 In1.010 -0.50422747 0.00042670 0.00042103 0.00000018 VJTIM 3 Mu3.0004 In3.006 In1.010 -0.47877185 0.00010292 -0.00015336 -0.00000002 VJTIM 3 Mu3.0005 In3.006 In1.010 -0.44843393 -0.00001728 -0.00002874 0.00000000 VJTIM 3 Mu3.0006 In3.006 In1.010 -0.43634226 0.00023885 0.00008963 0.00000002 VJTIM 3 Mu3.0007 In3.006 In1.010 -0.42294603 0.00058867 0.00037286 0.00000022 VJTIM 3 Mu3.0008 In3.006 In1.010 -0.41299726 -0.00507929 -0.00415188 0.00002109 VJTIM 3 Mu3.0009 In3.006 In1.010 -0.40664714 0.00235097 0.00202079 0.00000475 VJTIM 3 Mu3.0010 In3.006 In1.010 -0.40250651 -0.00000069 0.00004280 0.00000000 VJTIM 3 Mu3.0011 In3.006 In1.010 -0.36637191 -0.00031775 -0.00014789 0.00000005 VJTIM 3 Mu3.0012 In3.006 In1.010 -0.33831171 -0.00000009 -0.00005449 0.00000000 VJTIM 3 Mu3.0013 In3.006 In1.010 -0.32908867 0.00037649 0.00035890 0.00000014 VJTIM 3 Mu3.0001 In3.007 In1.004 0.20822543 0.00010393 -0.00009289 -0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.004 0.26731223 -0.00019857 0.00023207 -0.00000005 VJTIM 3 Mu3.0003 In3.007 In1.004 0.27621156 0.00033448 -0.00034184 -0.00000011 VJTIM 3 Mu3.0001 In3.007 In1.005 0.19137194 -0.00000080 -0.00000396 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.005 0.25045874 0.00003481 -0.00001908 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.005 0.25935808 -0.00027146 0.00022903 -0.00000006 VJTIM 3 Mu3.0004 In3.007 In1.005 0.28481369 -0.00013209 0.00011126 -0.00000001 VJTIM 3 Mu3.0001 In3.007 In1.006 -0.37471411 0.00009048 0.00013456 0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.006 -0.31562731 -0.00067782 -0.00076642 0.00000052 VJTIM 3 Mu3.0003 In3.007 In1.006 -0.30672798 0.00069197 0.00073600 0.00000051 VJTIM 3 Mu3.0004 In3.007 In1.006 -0.28127236 -0.00127867 -0.00147485 0.00000189 VJTIM 3 Mu3.0005 In3.007 In1.006 -0.25093444 -0.00130736 -0.00144979 0.00000190 VJTIM 3 Mu3.0006 In3.007 In1.006 -0.23884276 -0.00057062 -0.00064747 0.00000037 VJTIM 3 Mu3.0007 In3.007 In1.006 -0.22544654 -0.00012585 -0.00015385 0.00000002 VJTIM 3 Mu3.0008 In3.007 In1.006 -0.21549777 0.00077462 0.00076808 0.00000059 VJTIM 3 Mu3.0009 In3.007 In1.006 -0.20914764 -0.00021536 -0.00020753 0.00000004 VJTIM 3 Mu3.0010 In3.007 In1.006 -0.20500702 0.00002141 -0.00000752 0.00000000 VJTIM 3 Mu3.0011 In3.007 In1.006 -0.16887242 0.00028752 0.00023710 0.00000007 VJTIM 3 Mu3.0012 In3.007 In1.006 -0.14081222 0.00027466 0.00020710 0.00000006 VJTIM 3 Mu3.0013 In3.007 In1.006 -0.13158918 -0.00010266 -0.00005997 0.00000001 VJTIM 3 Mu3.0001 In3.007 In1.007 -0.43374162 0.00013653 0.00010540 0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.007 -0.37465482 -0.00055689 -0.00057604 0.00000032 VJTIM 3 Mu3.0003 In3.007 In1.007 -0.36575549 0.00072199 0.00073104 0.00000053 VJTIM 3 Mu3.0004 In3.007 In1.007 -0.34029987 0.00059428 0.00077096 0.00000046 VJTIM 3 Mu3.0005 In3.007 In1.007 -0.30996195 -0.00117688 -0.00138286 0.00000163 VJTIM 3 Mu3.0006 In3.007 In1.007 -0.29787027 0.00360392 0.00401401 0.00001447 VJTIM 3 Mu3.0007 In3.007 In1.007 -0.28447405 -0.00428698 -0.00483700 0.00002074 VJTIM 3 Mu3.0008 In3.007 In1.007 -0.27452528 -0.00133004 -0.00156992 0.00000209 VJTIM 3 Mu3.0009 In3.007 In1.007 -0.26817515 -0.00212368 -0.00237794 0.00000505 VJTIM 3 Mu3.0010 In3.007 In1.007 -0.26403452 0.00438078 0.00502826 0.00002203 VJTIM 3 Mu3.0011 In3.007 In1.007 -0.22789993 -0.00264489 -0.00262424 0.00000694 VJTIM 3 Mu3.0012 In3.007 In1.007 -0.19983973 -0.00032797 -0.00027481 0.00000009 VJTIM 3 Mu3.0013 In3.007 In1.007 -0.19061669 0.00147850 0.00119320 0.00000176 VJTIM 3 Mu3.0001 In3.007 In1.008 -0.52056132 -0.00002684 -0.00005832 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.008 -0.46147452 0.00009351 0.00016939 0.00000002 VJTIM 3 Mu3.0003 In3.007 In1.008 -0.45257519 -0.00029143 -0.00031267 0.00000009 VJTIM 3 Mu3.0004 In3.007 In1.008 -0.42711957 0.00058712 0.00069116 0.00000041 VJTIM 3 Mu3.0005 In3.007 In1.008 -0.39678165 0.00061550 0.00072731 0.00000045 VJTIM 3 Mu3.0006 In3.007 In1.008 -0.38468998 -0.00000889 -0.00001344 0.00000000 VJTIM 3 Mu3.0007 In3.007 In1.008 -0.37129376 0.00011606 0.00014586 0.00000002 VJTIM 3 Mu3.0008 In3.007 In1.008 -0.36134498 -0.00010650 -0.00013994 0.00000001 VJTIM 3 Mu3.0009 In3.007 In1.008 -0.35499486 0.00019827 0.00023513 0.00000005 VJTIM 3 Mu3.0010 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0.00000172 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.37943392 0.00232942 0.00307181 0.00000716 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.34329932 0.00109671 0.00108053 0.00000119 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.31523912 0.00007333 0.00003039 0.00000000 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.30601608 -0.00095371 -0.00078949 0.00000075 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.59461854 0.00030954 0.00023580 0.00000007 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.53553175 -0.00123380 -0.00125040 0.00000154 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.52663241 0.00053988 0.00052036 0.00000028 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.50117680 0.00011599 0.00012922 0.00000001 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.47083888 -0.00018659 -0.00023366 0.00000004 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.45874720 -0.00017187 -0.00026755 0.00000005 VJTIM 3 Mu3.0007 In3.007 In1.010 -0.44535098 0.00089753 0.00113483 0.00000102 VJTIM 3 Mu3.0008 In3.007 In1.010 -0.43540221 -0.00210972 -0.00219000 0.00000462 VJTIM 3 Mu3.0009 In3.007 In1.010 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Mu3.0006 In4.002 In2.003 -0.27006157 0.00053220 0.00056164 0.00000030 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.25666534 -0.00151302 -0.00155825 0.00000236 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.24671657 -0.00008546 -0.00007789 0.00000001 VJTIM 3 Mu3.0009 In4.002 In2.003 -0.24036645 -0.00065330 -0.00065193 0.00000043 VJTIM 3 Mu3.0010 In4.002 In2.003 -0.23622582 0.00109894 0.00108178 0.00000119 VJTIM 3 Mu3.0011 In4.002 In2.003 -0.20009122 -0.00035956 -0.00033563 0.00000012 VJTIM 3 Mu3.0012 In4.002 In2.003 -0.17203102 0.00053015 0.00042172 0.00000022 VJTIM 3 Mu3.0013 In4.002 In2.003 -0.16280798 0.00013225 0.00010631 0.00000001 VJTIM 3 Mu3.0001 In4.002 In2.004 -0.51772972 0.00002870 0.00002779 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.004 -0.45864292 -0.00003157 -0.00002310 0.00000000 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.44974359 -0.00016785 -0.00027207 0.00000005 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.42428797 0.00006536 0.00009658 0.00000001 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.39395005 0.00015325 0.00032977 0.00000005 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.38185838 -0.00006339 -0.00009725 0.00000001 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.36846216 -0.00011792 -0.00014894 0.00000002 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.35851339 0.00073050 0.00085554 0.00000062 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.35216326 -0.00002870 -0.00003598 0.00000000 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.34802263 0.00013613 0.00017871 0.00000002 VJTIM 3 Mu3.0011 In4.002 In2.004 -0.31188803 -0.00054994 -0.00060685 0.00000033 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.28382784 -0.00002766 -0.00001654 0.00000000 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.27460479 0.00018427 0.00019175 0.00000004 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.56504050 0.00005932 -0.00001131 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.50595370 -0.00114637 -0.00114780 0.00000132 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.49705436 0.00209680 0.00241874 0.00000507 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.47159875 0.00007714 0.00011497 0.00000001 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.44126083 0.00072619 0.00097633 0.00000071 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.42916915 0.00011543 0.00009771 0.00000001 VJTIM 3 Mu3.0007 In4.002 In2.005 -0.41577293 0.00044821 0.00051081 0.00000023 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.40582416 -0.00107922 -0.00126567 0.00000137 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.39947403 0.00012207 0.00012879 0.00000002 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.39533340 -0.00032868 -0.00036395 0.00000012 VJTIM 3 Mu3.0011 In4.002 In2.005 -0.35919881 0.00081151 0.00089065 0.00000072 VJTIM 3 Mu3.0012 In4.002 In2.005 -0.33113861 -0.00017468 -0.00017800 0.00000003 VJTIM 3 Mu3.0013 In4.002 In2.005 -0.32191557 -0.00022578 -0.00023641 0.00000005 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.59748495 -0.00016476 -0.00018280 0.00000003 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.53839815 0.00156686 0.00160999 0.00000252 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.52949881 -0.00085199 -0.00084944 0.00000072 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.50404320 0.00038825 0.00042921 0.00000017 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.47370528 -0.00028520 -0.00031592 0.00000009 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.46161360 -0.00040592 -0.00043248 0.00000018 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.44821738 -0.00023120 -0.00030031 0.00000007 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.43826861 0.00215725 0.00248763 0.00000537 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.43191848 -0.00003736 -0.00003694 0.00000000 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.42777785 0.00029692 0.00036215 0.00000011 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.39164326 -0.00160606 -0.00176920 0.00000284 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.36358306 -0.00005186 -0.00005275 0.00000000 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.35436002 0.00049388 0.00053619 0.00000026 VJTIM 3 Mu3.0001 In4.003 In2.002 0.20826808 -0.00005940 0.00006935 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.002 0.26735488 0.00021251 -0.00027423 -0.00000006 VJTIM 3 Mu3.0003 In4.003 In2.002 0.27625421 -0.00074346 0.00086207 -0.00000064 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.41801505 0.00031546 0.00036470 0.00000012 VJTIM 3 Mu3.0002 In4.003 In2.003 -0.35892825 -0.00287438 -0.00282822 0.00000813 VJTIM 3 Mu3.0003 In4.003 In2.003 -0.35002892 0.00396270 0.00464761 0.00001842 VJTIM 3 Mu3.0004 In4.003 In2.003 -0.32457330 -0.00050648 -0.00059209 0.00000030 VJTIM 3 Mu3.0005 In4.003 In2.003 -0.29423538 -0.00043723 0.00013821 -0.00000006 VJTIM 3 Mu3.0006 In4.003 In2.003 -0.28214371 0.00046896 0.00051397 0.00000024 VJTIM 3 Mu3.0007 In4.003 In2.003 -0.26874749 -0.00108805 -0.00114366 0.00000124 VJTIM 3 Mu3.0008 In4.003 In2.003 -0.25879871 -0.00010951 -0.00010670 0.00000001 VJTIM 3 Mu3.0009 In4.003 In2.003 -0.25244859 -0.00046042 -0.00046900 0.00000022 VJTIM 3 Mu3.0010 In4.003 In2.003 -0.24830796 0.00060716 0.00061061 0.00000037 VJTIM 3 Mu3.0011 In4.003 In2.003 -0.21217336 -0.00036182 -0.00034017 0.00000012 VJTIM 3 Mu3.0012 In4.003 In2.003 -0.18411317 0.00042824 0.00033145 0.00000014 VJTIM 3 Mu3.0013 In4.003 In2.003 -0.17489012 0.00006732 0.00005880 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.004 -0.52981187 -0.00011820 -0.00012211 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.004 -0.47072507 0.00143040 0.00148174 0.00000212 VJTIM 3 Mu3.0003 In4.003 In2.004 -0.46182573 -0.00257959 -0.00277661 0.00000716 VJTIM 3 Mu3.0004 In4.003 In2.004 -0.43637012 0.00003179 0.00004983 0.00000000 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.40603220 -0.00060806 -0.00014368 0.00000009 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.39394052 -0.00006436 -0.00010065 0.00000001 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.38054430 -0.00000907 -0.00001886 0.00000000 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.37059553 0.00049636 0.00056771 0.00000028 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.36424540 -0.00003686 -0.00004139 0.00000000 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.36010477 0.00007105 0.00008414 0.00000001 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.32397018 -0.00034488 -0.00038573 0.00000013 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.29590998 -0.00005678 -0.00004615 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.28668694 0.00007675 0.00007584 0.00000001 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.57712264 0.00021852 0.00026511 0.00000006 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.51803584 -0.00345922 -0.00324264 0.00001122 VJTIM 3 Mu3.0003 In4.003 In2.005 -0.50913651 0.00521248 0.00583870 0.00003043 VJTIM 3 Mu3.0004 In4.003 In2.005 -0.48368089 0.00002777 0.00004658 0.00000000 VJTIM 3 Mu3.0005 In4.003 In2.005 -0.45334297 0.00011608 0.00062624 0.00000007 VJTIM 3 Mu3.0006 In4.003 In2.005 -0.44125130 0.00009259 0.00008226 0.00000001 VJTIM 3 Mu3.0007 In4.003 In2.005 -0.42785507 0.00022596 0.00023355 0.00000005 VJTIM 3 Mu3.0008 In4.003 In2.005 -0.41790630 -0.00071647 -0.00083349 0.00000060 VJTIM 3 Mu3.0009 In4.003 In2.005 -0.41155617 0.00010771 0.00011665 0.00000001 VJTIM 3 Mu3.0010 In4.003 In2.005 -0.40741555 -0.00010459 -0.00009747 0.00000001 VJTIM 3 Mu3.0011 In4.003 In2.005 -0.37128095 0.00054316 0.00058385 0.00000032 VJTIM 3 Mu3.0012 In4.003 In2.005 -0.34322075 -0.00010530 -0.00011168 0.00000001 VJTIM 3 Mu3.0013 In4.003 In2.005 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0.00263737 0.00190644 0.00000503 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.38158401 0.00033885 0.00039472 0.00000013 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.37237904 -0.00015322 -0.00014562 0.00000002 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.33648428 0.00093711 0.00100154 0.00000094 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.31688598 0.00003082 0.00001586 0.00000000 VJTIM 4 Mu4.0005 In3.004 In2.004 -0.31420018 0.00001149 -0.00000247 0.00000000 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.31359524 -0.00027479 -0.00032904 0.00000009 VJTIM 4 Mu4.0007 In3.004 In2.004 -0.30964810 -0.00001279 -0.00001531 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.30256391 0.00081320 0.00091056 0.00000074 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.27132780 0.00113541 0.00121276 0.00000138 VJTIM 4 Mu4.0010 In3.004 In2.004 -0.25141394 0.00032928 0.00034471 0.00000011 VJTIM 4 Mu4.0011 In3.004 In2.004 -0.24582951 -0.00049827 -0.00054370 0.00000027 VJTIM 4 Mu4.0012 In3.004 In2.004 -0.24471377 0.00135439 0.00150508 0.00000204 VJTIM 4 Mu4.0001 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In3.005 In2.006 -0.54192029 0.00036913 0.00033022 0.00000012 VJTIM 4 Mu4.0003 In3.005 In2.006 -0.50602553 -0.00232579 -0.00230331 0.00000536 VJTIM 4 Mu4.0004 In3.005 In2.006 -0.48642723 0.00032184 0.00035527 0.00000011 VJTIM 4 Mu4.0005 In3.005 In2.006 -0.48374143 0.00003432 0.00005883 0.00000000 VJTIM 4 Mu4.0006 In3.005 In2.006 -0.48313649 0.00015815 0.00017689 0.00000003 VJTIM 4 Mu4.0007 In3.005 In2.006 -0.47918935 -0.00014243 -0.00016655 0.00000002 VJTIM 4 Mu4.0008 In3.005 In2.006 -0.47210516 -0.00066309 -0.00062197 0.00000041 VJTIM 4 Mu4.0009 In3.005 In2.006 -0.44086905 -0.00039432 -0.00040450 0.00000016 VJTIM 4 Mu4.0010 In3.005 In2.006 -0.42095520 -0.00169064 -0.00197781 0.00000334 VJTIM 4 Mu4.0011 In3.005 In2.006 -0.41537077 0.00014609 0.00014822 0.00000002 VJTIM 4 Mu4.0012 In3.005 In2.006 -0.41425503 -0.00022219 -0.00024668 0.00000005 VJTIM 4 Mu4.0001 In3.006 In2.002 0.25491701 -0.00031183 0.00039995 -0.00000012 VJTIM 4 Mu4.0002 In3.006 In2.002 0.26412198 0.00053803 -0.00060800 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VJTIM 4 Mu4.0002 In3.006 In2.005 -0.52126875 -0.00561586 -0.00618986 0.00003476 VJTIM 4 Mu4.0003 In3.006 In2.005 -0.48537399 0.00183045 0.00181257 0.00000332 VJTIM 4 Mu4.0004 In3.006 In2.005 -0.46577568 0.00018380 -0.00016480 -0.00000003 VJTIM 4 Mu4.0005 In3.006 In2.005 -0.46308989 0.00020255 0.00023208 0.00000005 VJTIM 4 Mu4.0006 In3.006 In2.005 -0.46248494 -0.00302436 -0.00317091 0.00000959 VJTIM 4 Mu4.0007 In3.006 In2.005 -0.45853780 -0.00002532 -0.00028132 0.00000001 VJTIM 4 Mu4.0008 In3.006 In2.005 -0.45145361 0.00074596 0.00080121 0.00000060 VJTIM 4 Mu4.0009 In3.006 In2.005 -0.42021750 -0.00047554 -0.00045245 0.00000022 VJTIM 4 Mu4.0010 In3.006 In2.005 -0.40030365 -0.00073371 -0.00070720 0.00000052 VJTIM 4 Mu4.0011 In3.006 In2.005 -0.39471922 0.00029191 0.00032183 0.00000009 VJTIM 4 Mu4.0012 In3.006 In2.005 -0.39360348 -0.00034548 -0.00035306 0.00000012 VJTIM 4 Mu4.0001 In3.006 In2.006 -0.56291816 0.00007707 0.00008358 0.00000001 VJTIM 4 Mu4.0002 In3.006 In2.006 -0.55371320 0.00022407 0.00025789 0.00000006 VJTIM 4 Mu4.0003 In3.006 In2.006 -0.51781844 0.00118125 0.00117530 0.00000139 VJTIM 4 Mu4.0004 In3.006 In2.006 -0.49822013 -0.00009254 -0.00008801 0.00000001 VJTIM 4 Mu4.0005 In3.006 In2.006 -0.49553434 -0.00015850 -0.00016729 0.00000003 VJTIM 4 Mu4.0006 In3.006 In2.006 -0.49492939 -0.00008859 -0.00009297 0.00000001 VJTIM 4 Mu4.0007 In3.006 In2.006 -0.49098225 0.00020744 0.00020220 0.00000004 VJTIM 4 Mu4.0008 In3.006 In2.006 -0.48389806 0.00033587 0.00032095 0.00000011 VJTIM 4 Mu4.0009 In3.006 In2.006 -0.45266195 0.00025201 0.00024917 0.00000006 VJTIM 4 Mu4.0010 In3.006 In2.006 -0.43274810 0.00074470 0.00084285 0.00000063 VJTIM 4 Mu4.0011 In3.006 In2.006 -0.42716367 -0.00006254 -0.00006605 0.00000000 VJTIM 4 Mu4.0012 In3.006 In2.006 -0.42604793 0.00013553 0.00014461 0.00000002 VJTIM 4 Mu4.0001 In3.007 In2.002 0.23251207 -0.00009188 0.00009180 -0.00000001 VJTIM 4 Mu4.0002 In3.007 In2.002 0.24171703 0.00029394 -0.00026226 -0.00000008 VJTIM 4 Mu4.0003 In3.007 In2.002 0.27761179 0.00027536 -0.00037385 -0.00000010 VJTIM 4 Mu4.0004 In3.007 In2.002 0.29721009 -0.00096258 0.00106025 -0.00000102 VJTIM 4 Mu4.0005 In3.007 In2.002 0.29989589 -0.00011764 0.00013517 -0.00000002 VJTIM 4 Mu4.0001 In3.007 In2.003 -0.39377107 0.00116475 0.00127549 0.00000149 VJTIM 4 Mu4.0002 In3.007 In2.003 -0.38456610 -0.00109522 -0.00124555 0.00000136 VJTIM 4 Mu4.0003 In3.007 In2.003 -0.34867135 -0.00236901 -0.00270695 0.00000641 VJTIM 4 Mu4.0004 In3.007 In2.003 -0.32907304 0.00193421 0.00223587 0.00000432 VJTIM 4 Mu4.0005 In3.007 In2.003 -0.32638725 0.00014146 0.00019539 0.00000003 VJTIM 4 Mu4.0006 In3.007 In2.003 -0.32578230 -0.00152664 -0.00177781 0.00000271 VJTIM 4 Mu4.0007 In3.007 In2.003 -0.32183516 0.00026202 0.00032481 0.00000009 VJTIM 4 Mu4.0008 In3.007 In2.003 -0.31475097 -0.00157569 -0.00214634 0.00000338 VJTIM 4 Mu4.0009 In3.007 In2.003 -0.28351486 0.00437088 0.00479166 0.00002094 VJTIM 4 Mu4.0010 In3.007 In2.003 -0.26360101 -0.00006645 -0.00014916 0.00000001 VJTIM 4 Mu4.0011 In3.007 In2.003 -0.25801658 -0.00212833 -0.00235192 0.00000501 VJTIM 4 Mu4.0012 In3.007 In2.003 -0.25690084 0.00572969 0.00644641 0.00003694 VJTIM 4 Mu4.0001 In3.007 In2.004 -0.50556788 0.00054606 0.00063922 0.00000035 VJTIM 4 Mu4.0002 In3.007 In2.004 -0.49636292 -0.00013527 -0.00012707 0.00000002 VJTIM 4 Mu4.0003 In3.007 In2.004 -0.46046816 0.00149087 0.00163595 0.00000244 VJTIM 4 Mu4.0004 In3.007 In2.004 -0.44086985 0.00020898 0.00018848 0.00000004 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.43818406 0.00007908 0.00008470 0.00000001 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.43757911 -0.00107392 -0.00127127 0.00000137 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.43363198 0.00005594 0.00001592 0.00000000 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.42654779 0.00141110 0.00176642 0.00000249 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.39531168 0.00314440 0.00363637 0.00001143 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.37539782 0.00061595 0.00066728 0.00000041 VJTIM 4 Mu4.0011 In3.007 In2.004 -0.36981339 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Mu4.0012 In3.007 In2.005 -0.41600842 0.00068934 0.00110606 0.00000076 VJTIM 4 Mu4.0001 In3.007 In2.006 -0.58532311 -0.00204605 -0.00201615 0.00000413 VJTIM 4 Mu4.0002 In3.007 In2.006 -0.57611814 0.00112032 0.00104502 0.00000117 VJTIM 4 Mu4.0003 In3.007 In2.006 -0.54022338 -0.00017266 -0.00016791 0.00000003 VJTIM 4 Mu4.0004 In3.007 In2.006 -0.52062508 -0.00000842 -0.00002304 0.00000000 VJTIM 4 Mu4.0005 In3.007 In2.006 -0.51793928 0.00031851 0.00031400 0.00000010 VJTIM 4 Mu4.0006 In3.007 In2.006 -0.51733434 -0.00078466 -0.00081177 0.00000064 VJTIM 4 Mu4.0007 In3.007 In2.006 -0.51338720 0.00075363 0.00068514 0.00000052 VJTIM 4 Mu4.0008 In3.007 In2.006 -0.50630301 0.00018846 0.00023721 0.00000004 VJTIM 4 Mu4.0009 In3.007 In2.006 -0.47506690 -0.00007765 -0.00008000 0.00000001 VJTIM 4 Mu4.0010 In3.007 In2.006 -0.45515305 0.00250370 0.00288120 0.00000721 VJTIM 4 Mu4.0011 In3.007 In2.006 -0.44956861 -0.00021805 -0.00021642 0.00000005 VJTIM 4 Mu4.0012 In3.007 In2.006 -0.44845287 0.00018519 0.00022252 0.00000004 VJTIM 4 Mu4.0001 In4.002 In1.004 0.28400364 0.00018066 -0.00026067 -0.00000005 VJTIM 4 Mu4.0002 In4.002 In1.004 0.29320860 -0.00022830 0.00028321 -0.00000006 VJTIM 4 Mu4.0001 In4.002 In1.005 0.26715015 -0.00022157 0.00021519 -0.00000005 VJTIM 4 Mu4.0002 In4.002 In1.005 0.27635512 0.00043669 -0.00044040 -0.00000019 VJTIM 4 Mu4.0001 In4.002 In1.006 -0.29893590 0.00070859 0.00079855 0.00000057 VJTIM 4 Mu4.0002 In4.002 In1.006 -0.28973094 -0.00048331 -0.00056218 0.00000027 VJTIM 4 Mu4.0003 In4.002 In1.006 -0.25383618 -0.00015401 -0.00024099 0.00000004 VJTIM 4 Mu4.0004 In4.002 In1.006 -0.23423787 0.00158434 0.00171517 0.00000272 VJTIM 4 Mu4.0005 In4.002 In1.006 -0.23155208 0.00012557 0.00014795 0.00000002 VJTIM 4 Mu4.0006 In4.002 In1.006 -0.23094713 -0.00073723 -0.00074988 0.00000055 VJTIM 4 Mu4.0007 In4.002 In1.006 -0.22700000 0.00004806 0.00004953 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.006 -0.21991580 0.00023738 0.00024554 0.00000006 VJTIM 4 Mu4.0009 In4.002 In1.006 -0.18867969 0.00243279 0.00222475 0.00000541 VJTIM 4 Mu4.0010 In4.002 In1.006 -0.16876584 0.00036415 0.00031867 0.00000012 VJTIM 4 Mu4.0011 In4.002 In1.006 -0.16318141 -0.00086861 -0.00071205 0.00000062 VJTIM 4 Mu4.0012 In4.002 In1.006 -0.16206567 0.00232445 0.00186359 0.00000433 VJTIM 4 Mu4.0001 In4.002 In1.007 -0.35796341 0.00109270 0.00116148 0.00000127 VJTIM 4 Mu4.0002 In4.002 In1.007 -0.34875845 -0.00117852 -0.00122715 0.00000145 VJTIM 4 Mu4.0003 In4.002 In1.007 -0.31286369 -0.00016338 -0.00018578 0.00000003 VJTIM 4 Mu4.0004 In4.002 In1.007 -0.29326538 0.00036547 0.00033310 0.00000012 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.29057959 0.00013137 0.00003020 0.00000000 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.28997464 0.00163252 0.00183631 0.00000300 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.28602750 0.00082695 0.00080148 0.00000066 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.27894331 0.00015140 0.00015820 0.00000002 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.24770720 0.00172015 0.00178437 0.00000307 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.22779335 0.00164850 0.00162459 0.00000268 VJTIM 4 Mu4.0011 In4.002 In1.007 -0.22220892 -0.00140903 -0.00129256 0.00000182 VJTIM 4 Mu4.0012 In4.002 In1.007 -0.22109318 0.00165481 0.00159217 0.00000263 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.44478312 -0.00024194 -0.00034834 0.00000008 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.43557815 0.00030657 0.00038296 0.00000012 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.39968339 0.00025096 0.00029526 0.00000007 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.38008509 -0.00070182 -0.00084032 0.00000059 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.37739929 -0.00008033 -0.00009193 0.00000001 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.37679435 0.00005053 0.00006742 0.00000000 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.37284721 -0.00001320 -0.00002942 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.36576302 0.00030150 0.00025687 0.00000008 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.33452691 -0.00076611 -0.00093592 0.00000072 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.31461306 -0.00009968 -0.00012822 0.00000001 VJTIM 4 Mu4.0011 In4.002 In1.008 -0.30902863 0.00020500 0.00023827 0.00000005 VJTIM 4 Mu4.0012 In4.002 In1.008 -0.30791288 -0.00042515 -0.00051191 0.00000022 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.47336280 0.00153231 0.00166818 0.00000256 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.46415784 -0.00156209 -0.00164216 0.00000257 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.42826308 -0.00030508 -0.00034462 0.00000011 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.40866477 -0.00027288 -0.00045875 0.00000013 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.40597898 -0.00055962 -0.00051835 0.00000029 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.40537403 0.00244833 0.00277084 0.00000678 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.40142690 -0.00083729 -0.00075413 0.00000063 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.39434271 -0.00010715 -0.00009445 0.00000001 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.36310659 0.00034355 0.00037474 0.00000013 VJTIM 4 Mu4.0010 In4.002 In1.009 -0.34319274 -0.00230462 -0.00252931 0.00000583 VJTIM 4 Mu4.0011 In4.002 In1.009 -0.33760831 0.00064149 0.00057194 0.00000037 VJTIM 4 Mu4.0012 In4.002 In1.009 -0.33649257 0.00015194 0.00014512 0.00000002 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.51884034 0.00106381 0.00104974 0.00000112 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.50963537 -0.00046029 -0.00036588 0.00000017 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.47374061 -0.00089133 -0.00089435 0.00000080 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.45414231 0.00049107 0.00061643 0.00000030 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.45145651 -0.00032833 -0.00017426 0.00000006 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.45085157 -0.00020435 -0.00031960 0.00000007 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.44690443 -0.00106303 -0.00089416 0.00000095 VJTIM 4 Mu4.0008 In4.002 In1.010 -0.43982024 -0.00027381 -0.00025908 0.00000007 VJTIM 4 Mu4.0009 In4.002 In1.010 -0.40858413 0.00006537 0.00008392 0.00000001 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.38867028 -0.00374031 -0.00391103 0.00001463 VJTIM 4 Mu4.0011 In4.002 In1.010 -0.38308585 0.00119989 0.00114962 0.00000138 VJTIM 4 Mu4.0012 In4.002 In1.010 -0.38197011 0.00009010 0.00005513 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.004 0.27192149 0.00013036 -0.00016051 -0.00000002 VJTIM 4 Mu4.0002 In4.003 In1.004 0.28112646 -0.00021318 0.00019255 -0.00000004 VJTIM 4 Mu4.0001 In4.003 In1.005 0.25506801 0.00011046 -0.00015085 -0.00000002 VJTIM 4 Mu4.0002 In4.003 In1.005 0.26427297 0.00006905 -0.00009571 -0.00000001 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.31101804 0.00052969 0.00056837 0.00000030 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.30181308 -0.00052084 -0.00053390 0.00000028 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.26591832 -0.00055301 -0.00059954 0.00000033 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.24632002 0.00108528 0.00117208 0.00000127 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.24363422 0.00014530 0.00015367 0.00000002 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.24302927 -0.00153330 -0.00154333 0.00000237 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.23908214 0.00012383 0.00011403 0.00000001 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.23199795 -0.00010524 -0.00005755 0.00000001 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.20076184 0.00388559 0.00352389 0.00001369 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.18084798 -0.00032431 -0.00026265 0.00000009 VJTIM 4 Mu4.0011 In4.003 In1.006 -0.17526355 -0.00141088 -0.00116750 0.00000165 VJTIM 4 Mu4.0012 In4.003 In1.006 -0.17414781 0.00401964 0.00326166 0.00001311 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.37004555 -0.00011578 -0.00008031 0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.36084059 -0.00006354 -0.00020814 0.00000001 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.32494583 -0.00045820 -0.00046390 0.00000021 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.30534752 -0.00026656 -0.00068635 0.00000018 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.30266173 -0.00081250 -0.00092063 0.00000075 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.30205678 0.00750165 0.00810187 0.00006078 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.29810965 0.00010022 0.00009301 0.00000001 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.29102546 -0.00008734 -0.00006092 0.00000001 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.25978935 0.00240710 0.00253702 0.00000611 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.23987549 0.00400837 0.00385784 0.00001546 VJTIM 4 Mu4.0011 In4.003 In1.007 -0.23429106 -0.00260034 -0.00229402 0.00000597 VJTIM 4 Mu4.0012 In4.003 In1.007 -0.23317532 0.00180615 0.00177037 0.00000320 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.45686526 -0.00004249 -0.00009028 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.44766029 0.00017176 0.00018742 0.00000003 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.41176554 -0.00000874 0.00006540 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.39216723 -0.00034248 -0.00039948 0.00000014 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.38948143 -0.00000796 0.00000323 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.008 -0.38887649 -0.00012726 -0.00012127 0.00000002 VJTIM 4 Mu4.0007 In4.003 In1.008 -0.38492935 -0.00000793 -0.00000483 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.008 -0.37784516 -0.00003661 -0.00002588 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.34660905 -0.00085976 -0.00104083 0.00000089 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.32669520 -0.00002408 -0.00004422 0.00000000 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.32111077 0.00035285 0.00038842 0.00000014 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.31999503 -0.00077019 -0.00083124 0.00000064 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.48544495 0.00013404 0.00022624 0.00000003 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.47623998 -0.00040678 -0.00054017 0.00000022 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.44034522 -0.00039214 -0.00042722 0.00000017 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.42074692 -0.00023752 -0.00072684 0.00000017 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.41806112 -0.00077330 -0.00087999 0.00000068 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.41745618 0.00823378 0.00872538 0.00007184 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.41350904 -0.00030440 -0.00037401 0.00000011 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.40642485 -0.00007720 -0.00007218 0.00000001 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.37518874 0.00107473 0.00116839 0.00000126 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.35527489 -0.00257275 -0.00243383 0.00000626 VJTIM 4 Mu4.0011 In4.003 In1.009 -0.34969045 0.00112788 0.00087705 0.00000099 VJTIM 4 Mu4.0012 In4.003 In1.009 -0.34857471 0.00088245 0.00086369 0.00000076 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.53092248 0.00095505 0.00091649 0.00000088 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.52171752 -0.00055014 -0.00049715 0.00000027 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.48582276 -0.00047957 -0.00048187 0.00000023 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.46622445 0.00015744 0.00037280 0.00000006 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.46353866 0.00021157 0.00025273 0.00000005 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.46293371 -0.00243072 -0.00267018 0.00000649 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.45898658 -0.00060456 -0.00072871 0.00000044 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.45190238 0.00008937 0.00004346 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.42066627 -0.00028952 -0.00032185 0.00000009 VJTIM 4 Mu4.0010 In4.003 In1.010 -0.40075242 -0.00670506 -0.00592816 0.00003975 VJTIM 4 Mu4.0011 In4.003 In1.010 -0.39516799 0.00311412 0.00280535 0.00000874 VJTIM 4 Mu4.0012 In4.003 In1.010 -0.39405225 -0.00022989 -0.00023439 0.00000005 ATVX 1 Mu1.0003 Se1.035 1.63289330 -0.05391139 0.03097671 -0.00167000 ATVX 4 Mu4.0247 Se4.015 2.10287203 -0.05758847 0.02627222 -0.00151298 AIVX 3 Mu3.0004 In3.004 Se1.024 0.81457420 0.02993498 -0.02955124 -0.00088462 AIVX 3 Mu3.0051 In3.004 Se1.024 1.01581881 -0.03789499 0.03201796 -0.00121332 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.27822771 0.00046467 -0.00062362 -0.00000029 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.24578326 -0.00002994 0.00003791 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.27819788 0.00026102 -0.00029606 -0.00000008 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.29035955 0.00001322 -0.00002030 0.00000000 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26352015 0.00034856 -0.00043264 -0.00000015 VJAIP 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29593477 0.00017504 -0.00021316 -0.00000004 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.27655324 0.00025378 -0.00033314 -0.00000008 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23107570 0.00027981 -0.00033073 -0.00000009 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29527382 -0.00046770 0.00064922 -0.00000030 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26349032 -0.00125388 0.00157101 -0.00000197 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27565199 -0.00022944 0.00029406 -0.00000007 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.28798357 0.00030654 -0.00042666 -0.00000013 VJAIP 2 Mu2.0001 Se2.009 In1.010 In1.010 0.29798484 -0.00027060 0.00036507 -0.00000010 VJAIP 2 Mu2.0001 Se2.009 In2.005 In2.005 0.29352458 -0.00067186 0.00088063 -0.00000059 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26108013 -0.00129253 0.00160698 -0.00000208 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.22863568 -0.00177622 0.00207672 -0.00000369 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29283379 -0.00014039 0.00014951 -0.00000002 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.27395764 -0.00080325 0.00102395 -0.00000082 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.005 0.29460919 0.00006030 -0.00007517 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.26216474 0.00035081 -0.00044908 -0.00000016 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27220425 0.00014837 -0.00019875 -0.00000003 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.23975980 0.00005146 -0.00006148 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28187606 -0.00098069 0.00126118 -0.00000124 VJAIP 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29416042 -0.00011848 0.00014958 -0.00000002 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.28446018 -0.00014674 0.00018521 -0.00000003 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.25201573 0.00004306 -0.00005115 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.29413199 -0.00017350 0.00020427 -0.00000004 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27087468 -0.00001992 0.00002474 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29152622 -0.00009835 0.00012183 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25908177 -0.00001268 0.00000854 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29149639 0.00014554 -0.00020359 -0.00000003 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26912128 -0.00015780 0.00014282 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23667683 0.00001272 -0.00001205 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29568097 0.00003070 -0.00004059 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26909145 0.00037222 -0.00050262 -0.00000019 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28125312 -0.00004139 0.00005770 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29107745 0.00008519 -0.00010731 -0.00000001 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28863743 -0.00016220 0.00021399 -0.00000003 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27529813 0.00001995 -0.00003131 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28833121 -0.00003602 0.00004108 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24285368 -0.00003536 0.00004456 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28496994 0.00003359 -0.00003782 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29976155 0.00042223 -0.00056892 -0.00000024 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28248595 0.00005400 -0.00006251 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25004150 -0.00003909 0.00006519 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.27822771 0.00013016 -0.00015885 -0.00000002 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26352015 -0.00002938 0.00003505 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29593477 0.00012188 -0.00017311 -0.00000002 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.27655324 -0.00024574 0.00032070 -0.00000008 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23107570 -0.00022059 0.00024998 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29527382 -0.00011953 0.00014862 -0.00000002 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26349032 -0.00066643 0.00081579 -0.00000054 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27565199 0.00027356 -0.00032882 -0.00000009 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.28798357 -0.00006706 0.00010166 -0.00000001 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26108013 -0.00065769 0.00080296 -0.00000053 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.27395764 -0.00118481 0.00147475 -0.00000175 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.005 0.29460919 0.00031490 -0.00040948 -0.00000013 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.26216474 0.00050246 -0.00062656 -0.00000031 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27220425 -0.00004113 0.00002809 0.00000000 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.23975980 0.00008309 -0.00009721 -0.00000001 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28187606 -0.00146773 0.00183366 -0.00000269 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29416042 -0.00039235 0.00051067 -0.00000020 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.28446018 -0.00001267 0.00001676 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27087468 -0.00005079 0.00006583 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29152622 0.00001697 -0.00002252 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25908177 0.00001587 -0.00001693 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29149639 -0.00026878 0.00037728 -0.00000010 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26912128 -0.00020069 0.00024722 -0.00000005 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23667683 0.00001972 -0.00002324 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29568097 0.00000095 -0.00000139 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26909145 -0.00054707 0.00071945 -0.00000039 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28125312 -0.00001093 0.00001105 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29107745 -0.00002240 0.00002699 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28863743 0.00025484 -0.00035447 -0.00000009 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27529813 -0.00001210 0.00001236 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28833121 0.00000998 -0.00001824 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24285368 -0.00000198 0.00000257 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28496994 0.00000866 -0.00001148 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29976155 -0.00005444 0.00007139 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28248595 -0.00001795 0.00002396 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9918 1.9913 1.9897 1.9891 1.9856 1.9847 1.9805 1.9759 1.9744 1 FE 1s 0.5828 -0.1036 -0.0394 -0.0673 0.0751 -0.0144 -0.1157 0.0015 -0.1083 -0.0009 2 FE 1s 1.0295 -0.1968 -0.0742 -0.1230 0.1363 -0.0261 -0.2120 0.0028 -0.2214 -0.0018 3 FE 1s 0.6659 -0.1306 -0.0533 -0.1117 0.1322 -0.0284 -0.2275 0.0020 -0.1544 -0.0015 4 FE 1s 0.0718 0.1594 0.0541 0.0570 -0.0537 0.0027 0.0534 -0.0034 0.2220 0.0012 5 FE 1s -0.0118 -0.0191 -0.0045 0.0053 -0.0090 0.0042 0.0118 0.0018 -0.0581 -0.0001 6 FE 1s 0.0065 -0.0073 -0.0007 0.0109 -0.0166 0.0050 0.0432 -0.0002 0.0039 0.0001 7 FE 2px 0.0000 -0.0299 0.0725 0.0797 0.0712 -0.0816 0.0131 -0.0216 -0.0014 0.0226 8 FE 2px 0.0002 -0.1972 0.4771 0.5289 0.4705 -0.5474 0.0873 -0.1467 -0.0092 0.1552 9 FE 2px 0.0000 -0.1046 0.2574 0.2605 0.2310 -0.3178 0.0472 -0.0594 -0.0043 0.0687 10 FE 2px -0.0002 -0.0193 0.0660 0.0163 0.0322 0.1091 -0.0079 0.0330 0.0016 -0.0567 11 FE 2px 0.0003 -0.0173 0.0453 0.0887 0.1016 0.2701 -0.0184 -0.0385 0.0005 -0.0091 12 FE 2pz -0.0001 -0.0582 -0.0013 0.0743 -0.0900 0.0005 -0.0821 0.0011 0.0406 -0.0006 13 FE 2pz -0.0005 -0.3818 -0.0073 0.4917 -0.5942 0.0025 -0.5510 0.0074 0.2780 -0.0040 14 FE 2pz -0.0077 -0.2084 -0.0074 0.2471 -0.2965 -0.0038 -0.3293 0.0043 0.1271 -0.0019 15 FE 2pz 0.0193 -0.0892 -0.0180 0.0596 -0.0978 0.0296 0.2485 -0.0024 -0.0857 -0.0001 16 FE 2pz 0.0265 -0.0046 0.0052 0.0488 -0.0690 0.0200 0.1613 -0.0022 0.0128 -0.0001 17 FE 3d0 0.0060 0.0068 0.0018 -0.0048 0.0045 -0.0023 0.0033 -0.0001 0.0485 -0.0022 18 FE 3d0 0.0066 0.0078 0.0026 0.0017 -0.0032 0.0005 0.0195 -0.0003 0.0314 -0.0009 19 FE 3d0 0.0047 0.0032 0.0033 0.0141 -0.0183 0.0037 0.0178 0.0012 -0.0037 -0.0003 20 FE 3d1+ -0.0005 0.0067 -0.0311 0.0415 0.0339 0.0730 -0.0058 -0.0883 -0.0005 0.1121 21 FE 3d1+ 0.0011 0.0013 -0.0167 0.0441 0.0425 0.0905 -0.0087 -0.0544 -0.0023 0.0524 22 FE 3d1+ -0.0002 -0.0115 0.0301 0.0565 0.0658 0.1788 -0.0125 -0.0359 -0.0006 0.0215 23 FE 3d2+ -0.0004 0.0003 0.0055 -0.0229 -0.0217 -0.0366 0.0018 -0.0837 0.0006 -0.0592 24 FE 3d2+ 0.0003 0.0007 0.0017 -0.0268 -0.0258 -0.0503 0.0020 -0.0539 -0.0008 -0.0356 25 FE 3d2+ -0.0003 0.0103 -0.0244 -0.0667 -0.0743 -0.2014 0.0133 0.0324 0.0000 -0.0450 26 FE 4f0 -0.0003 0.0005 0.0006 0.0010 0.0001 0.0008 -0.0014 -0.0001 0.0002 0.0002 27 FE 4f1+ -0.0001 0.0002 0.0023 -0.0006 0.0024 -0.0008 0.0007 0.0009 -0.0004 -0.0030 28 FE 4f2+ 0.0001 0.0001 -0.0014 0.0011 -0.0003 -0.0015 0.0008 0.0029 0.0000 0.0034 29 FE 4f3+ 0.0001 0.0006 0.0007 0.0010 -0.0003 -0.0004 -0.0013 0.0000 0.0010 0.0000 30 H1 1s 0.0003 0.0311 0.0735 -0.0313 -0.0734 0.0004 -0.0162 -0.0267 -0.1311 0.1951 31 H1 1s 0.0007 -0.0143 0.0182 0.0347 0.0088 0.1003 0.0247 -0.0143 -0.0547 0.0814 32 H2 1s 0.0008 0.0972 -0.0222 0.1191 -0.0188 0.0025 -0.0243 0.0291 -0.2610 -0.1974 33 H2 1s 0.0010 -0.0110 -0.0195 0.0053 -0.0670 -0.0863 0.0723 0.0159 -0.1117 -0.0834 34 O1 1s -0.0315 -0.1475 -0.3557 0.1161 0.1678 -0.0240 0.0630 0.0223 0.0010 0.0430 35 O1 1s 0.0367 0.1629 0.4331 -0.1126 -0.1647 0.1073 -0.0752 -0.0595 0.0088 -0.0952 36 O1 2px -0.0158 -0.0101 -0.0185 -0.0070 -0.0682 -0.0034 -0.0067 -0.0509 -0.2691 0.3991 37 O1 2px -0.0160 -0.0046 -0.0407 -0.0141 -0.0536 -0.0467 -0.0213 -0.0388 -0.2126 0.3324 38 O1 2px 0.0002 0.0282 -0.0128 -0.0496 -0.0520 -0.1307 -0.0207 -0.0010 -0.0117 0.0603 39 O23 1s -0.0643 -0.4942 0.1351 -0.3267 0.0049 0.0351 0.1099 -0.0232 0.0011 -0.0439 40 O23 1s 0.0743 0.5782 -0.1783 0.3545 -0.0326 -0.1205 -0.1168 0.0588 0.0215 0.0965 41 O23 2px 0.0152 0.0032 0.0471 -0.0300 0.0407 -0.0222 0.0102 0.6634 0.2678 0.3340 42 O23 2px 0.0154 0.0099 0.0235 -0.0221 0.0124 -0.0608 0.0310 0.5538 0.2112 0.2842 43 O23 2px -0.0009 -0.0030 -0.0502 -0.1048 -0.1206 -0.3140 0.0519 0.1394 0.0098 0.0502 44 O23 2py 0.0279 0.0460 -0.0453 -0.0824 0.0207 -0.0033 -0.0021 -0.4464 0.4620 0.2722 45 O23 2py 0.0277 0.0459 -0.0508 -0.0519 -0.0040 -0.0203 0.0342 -0.3681 0.3639 0.2224 46 O23 2py -0.0004 -0.0362 -0.0070 0.0011 -0.0013 0.0416 0.0474 -0.0804 0.0188 0.0417 47 N1 1s 0.0220 -0.0178 0.0196 0.0748 -0.0219 0.1150 0.1262 -0.0103 0.0005 0.0070 48 N1 2px -0.0469 0.0434 -0.0462 -0.1763 0.0495 -0.2809 -0.3039 0.0206 0.0022 -0.0184 49 N1 2px -0.0389 0.0542 -0.0866 -0.2027 -0.0307 -0.4306 -0.2361 0.0355 0.0076 -0.0051 50 N1 2py -0.0812 0.0767 -0.0846 -0.3100 0.0793 -0.5046 -0.5242 0.0439 0.0038 -0.0289 51 N1 2py -0.0674 0.0710 -0.0817 -0.2860 0.0294 -0.5073 -0.4246 0.0365 0.0130 -0.0396 52 N1 2pz -0.0652 0.0610 -0.0702 -0.2514 0.0598 -0.4128 -0.4191 0.0279 0.0008 -0.0252 53 N1 2pz -0.0803 0.0806 -0.0756 -0.2945 0.0956 -0.4616 -0.5187 0.0493 0.0220 -0.0227 54 N2 1s 0.0109 0.0011 -0.0158 -0.0122 -0.0676 -0.0900 0.0730 0.0092 0.0003 -0.0068 55 N2 2px 0.0464 0.0054 -0.0804 -0.0647 -0.3267 -0.4584 0.3537 0.0427 -0.0019 -0.0331 56 N2 2px 0.0384 0.0159 -0.1023 -0.1096 -0.3341 -0.5558 0.3020 0.0450 -0.0075 -0.0356 57 N2 2pz -0.0322 -0.0054 0.0586 0.0489 0.2311 0.3301 -0.2456 -0.0240 0.0002 0.0242 58 N2 2pz -0.0397 0.0011 0.0645 0.0428 0.2667 0.3580 -0.2985 -0.0447 0.0106 0.0220 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.3658 1.2287 1.0036 0.0220 0.0211 0.0180 0.0153 0.0119 0.0118 0.0093 1 FE 1s 0.0001 -0.0025 -0.0002 0.2027 -0.0038 0.0014 0.0785 -0.0747 0.1517 0.0824 2 FE 1s 0.0005 -0.0048 -0.0005 0.5576 -0.0119 0.0041 0.2173 -0.2388 0.4791 0.2767 3 FE 1s -0.0003 -0.0061 -0.0002 0.1258 0.0027 -0.0001 0.0574 0.0405 -0.0628 -0.0745 4 FE 1s -0.0005 0.0628 0.0010 -1.5310 0.0235 -0.0125 -0.7064 0.7473 -1.5415 -1.0725 5 FE 1s 0.0002 -0.0117 -0.0004 0.3415 -0.0076 0.0038 0.1411 -0.2831 0.5720 0.5303 6 FE 1s -0.0001 -0.0030 0.0001 -0.0016 -0.0001 0.0001 0.0067 0.0277 -0.0566 -0.0641 7 FE 2px 0.0022 -0.0001 -0.0021 0.0001 0.0227 0.0104 -0.0007 -0.0453 -0.0201 -0.0282 8 FE 2px 0.0154 -0.0004 -0.0157 0.0009 0.1839 0.0866 -0.0056 -0.3891 -0.1723 -0.2506 9 FE 2px 0.0023 0.0003 0.0125 0.0007 -0.0663 -0.0173 0.0025 0.2288 0.1007 0.1531 10 FE 2px -0.0189 -0.0001 -0.0089 -0.0033 -0.2533 -0.2006 0.0079 0.5641 0.2525 0.3261 11 FE 2px 0.0151 -0.0018 -0.0696 0.0003 0.0622 0.0249 0.0015 -0.0696 -0.0345 0.1400 12 FE 2pz 0.0000 0.0018 0.0000 -0.0272 0.0004 -0.0003 -0.0178 -0.0214 0.0436 0.0547 13 FE 2pz 0.0002 0.0129 0.0000 -0.2237 0.0036 -0.0020 -0.1495 -0.1811 0.3694 0.4803 14 FE 2pz 0.0002 0.0043 -0.0001 0.0205 -0.0020 0.0006 0.0628 0.1160 -0.2352 -0.3136 15 FE 2pz -0.0003 -0.0308 0.0001 0.4383 -0.0027 0.0042 0.2800 0.1955 -0.3948 -0.6258 16 FE 2pz -0.0001 0.0137 -0.0006 0.0023 0.0021 -0.0014 -0.0343 -0.0663 0.1415 0.1449 17 FE 3d0 0.0001 1.2035 -0.0422 0.1893 -0.0006 0.0121 0.4044 0.2356 -0.5391 0.3580 18 FE 3d0 0.0001 0.3893 -0.0100 -0.1568 0.0001 -0.0150 -0.5010 -0.3232 0.7457 -0.5633 19 FE 3d0 0.0000 0.0352 0.0007 -0.0843 0.0001 -0.0070 -0.2049 -0.1263 0.2643 -0.0455 20 FE 3d1+ -0.7685 0.0332 0.9987 0.0000 -0.2585 0.1046 0.0079 -0.3719 -0.1788 0.3421 21 FE 3d1+ -0.2369 0.0100 0.2524 -0.0023 0.2919 -0.2052 -0.0136 0.7123 0.3424 -0.6572 22 FE 3d1+ 0.0197 -0.0025 -0.0873 0.0031 0.1452 0.0693 0.0000 -0.0266 -0.0127 -0.0232 23 FE 3d2+ -0.9615 -0.0264 -0.8059 -0.0055 -0.2887 0.0475 -0.0066 -0.4758 -0.2082 -0.0917 24 FE 3d2+ -0.2953 -0.0082 -0.2032 0.0075 0.3425 -0.0468 0.0114 0.7871 0.3431 0.1389 25 FE 3d2+ -0.0235 0.0039 0.1139 0.0002 0.0129 -0.1019 -0.0003 0.2915 0.1368 0.0190 26 FE 4f0 0.0001 -0.0022 -0.0002 0.0126 0.0006 0.0004 0.0150 0.0096 -0.0255 0.0075 27 FE 4f1+ 0.0004 0.0000 0.0004 -0.0012 -0.0080 0.0008 -0.0005 -0.0086 -0.0021 0.0180 28 FE 4f2+ -0.0003 -0.0001 -0.0010 0.0006 -0.0135 0.0000 0.0006 0.0029 -0.0012 -0.0099 29 FE 4f3+ 0.0000 -0.0002 0.0000 0.0029 -0.0017 -0.0004 0.0000 0.0076 -0.0073 -0.0027 30 H1 1s 0.0146 0.0197 -0.0321 0.0406 -0.0276 0.3305 -0.2723 0.0340 0.0133 0.1024 31 H1 1s 0.0149 0.0042 -0.0552 0.1640 -0.0059 0.4014 -0.1829 0.0175 0.0140 0.0913 32 H2 1s -0.0145 0.0417 0.0305 0.0809 0.0232 -0.3474 -0.5227 -0.0315 -0.0230 0.0497 33 H2 1s -0.0152 0.0133 0.0548 0.3296 -0.0042 -0.4153 -0.3441 -0.0282 -0.0019 0.0353 34 O1 1s 0.0091 0.0043 -0.0614 -0.1987 -0.1202 0.1890 -0.3003 0.3415 -0.0261 0.5773 35 O1 1s -0.0070 -0.0261 0.0905 0.0309 0.0870 -0.1318 0.0922 0.0536 -0.0829 0.1406 36 O1 2px 0.0241 0.0276 -0.0776 -0.4351 -0.1222 -0.6633 0.2941 -0.0752 0.1018 0.1778 37 O1 2px 0.0238 0.0367 -0.0822 0.0104 0.0310 0.1559 -0.1264 -0.0155 -0.0816 -0.1093 38 O1 2px 0.0013 0.0172 0.0038 -0.0922 0.0163 0.0239 -0.0872 -0.0408 -0.0726 -0.1792 39 O23 1s -0.0095 0.0139 0.0609 -0.3952 0.1234 -0.1997 -0.5963 -0.1504 -0.4273 0.1328 40 O23 1s 0.0069 -0.0608 -0.0897 0.0621 -0.0837 0.1424 0.1873 0.0689 -0.1950 0.1764 41 O23 2px -0.1232 -0.0301 -0.0442 0.4413 0.8930 -0.3928 -0.2682 -0.1539 -0.2165 0.3260 42 O23 2px -0.1190 -0.0401 -0.0391 -0.0107 -0.5164 0.1172 0.1217 0.2493 0.1885 -0.3116 43 O23 2px -0.0398 -0.0152 0.0864 0.0934 -0.2320 0.0125 0.0834 0.1519 0.1288 -0.2609 44 O23 2py 0.0986 -0.0519 -0.0604 0.7371 -0.6760 -0.5630 -0.4642 0.1884 -0.1641 -0.0275 45 O23 2py 0.0954 -0.0696 -0.0688 -0.0056 0.3357 0.1196 0.2120 -0.2608 0.0065 0.2707 46 O23 2py 0.0245 -0.0322 -0.0454 0.1651 0.1449 0.0293 0.1509 -0.2153 -0.0080 0.1618 47 N1 1s 0.0052 -0.0009 -0.0179 0.0533 0.0218 0.0027 0.0245 -0.1032 0.1184 0.0999 48 N1 2px -0.0242 -0.0006 0.0526 -0.1179 -0.0225 -0.0226 -0.0506 0.2688 -0.1910 -0.1741 49 N1 2px -0.0148 0.0127 0.1056 -0.0995 -0.0511 -0.0062 -0.0507 -0.0213 -0.1184 -0.2964 50 N1 2py -0.0124 -0.0010 0.0948 -0.2048 -0.0957 -0.0104 -0.0884 0.2930 -0.4088 -0.2928 51 N1 2py -0.0343 0.0215 0.1423 -0.1702 -0.0195 -0.0882 -0.0845 0.2896 -0.0579 -0.2896 52 N1 2pz -0.0206 0.0171 0.0771 -0.1673 -0.0415 -0.0189 -0.1110 0.2704 -0.2611 -0.3168 53 N1 2pz -0.0232 -0.0115 0.1194 -0.1872 -0.0886 -0.0547 -0.0072 0.2417 -0.2575 -0.2235 54 N2 1s -0.0053 0.0001 0.0179 0.0263 -0.0224 -0.0026 0.0129 0.0086 0.0864 0.0660 55 N2 2px -0.0233 0.0041 0.1084 0.1164 -0.0970 -0.0205 0.0522 0.0317 0.3285 0.1899 56 N2 2px -0.0374 -0.0050 0.1761 0.0950 -0.0474 -0.0753 0.0425 0.0983 0.1639 -0.0422 57 N2 2pz 0.0209 0.0061 -0.0775 -0.0828 0.0433 0.0169 -0.0564 -0.0496 -0.2151 -0.1658 58 N2 2pz 0.0237 -0.0106 -0.1189 -0.0898 0.0911 0.0566 0.0001 -0.0191 -0.1984 0.0411 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0092 0.0064 0.0036 0.0035 0.0027 0.0026 0.0022 0.0021 0.0020 0.0020 1 FE 1s 0.0612 -0.0020 0.0153 -0.2396 -0.1006 -0.3521 -0.0026 0.0613 -0.4998 -0.2379 2 FE 1s 0.2021 -0.0069 0.0580 -0.9150 -0.4143 -1.4595 -0.0147 0.2649 -2.1751 -1.0563 3 FE 1s -0.0449 0.0028 -0.0285 0.4845 0.3172 1.1500 0.0252 -0.2418 2.0275 1.0574 4 FE 1s -0.8483 0.0009 -0.2216 3.1202 0.4068 1.3322 0.2610 0.0413 -1.5185 -0.5839 5 FE 1s 0.4200 -0.0001 0.0987 -1.3721 -0.1773 -0.5927 -0.1257 -0.0113 0.6156 0.1107 6 FE 1s -0.0507 0.0009 -0.0066 0.0827 0.0039 0.0033 -0.0048 0.0107 -0.0936 -0.0362 7 FE 2px 0.0372 0.0727 -0.0199 -0.0012 0.1206 -0.0356 0.0113 0.0207 0.0014 0.0057 8 FE 2px 0.3309 0.6763 -0.2017 -0.0120 1.3262 -0.3935 0.1449 0.2555 0.0145 0.0715 9 FE 2px -0.2113 -0.5777 0.2076 0.0138 -1.6405 0.4850 -0.1931 -0.3283 -0.0198 -0.0821 10 FE 2px -0.4195 -0.7405 -0.5505 -0.0440 0.5458 -0.2015 0.5286 -0.1582 0.0959 -0.3424 11 FE 2px -0.1707 0.1041 0.3707 0.0287 0.0567 -0.0085 -0.0057 0.0766 0.0036 0.0200 12 FE 2pz 0.0441 -0.0006 0.0003 -0.0232 0.0365 0.1210 0.0067 0.0015 -0.0692 -0.0224 13 FE 2pz 0.3879 -0.0048 0.0033 -0.2433 0.3990 1.3273 0.0826 0.0146 -0.8278 -0.2791 14 FE 2pz -0.2571 0.0003 -0.0030 0.2850 -0.4984 -1.6547 -0.1156 -0.0241 1.1357 0.3607 15 FE 2pz -0.4970 0.0121 -0.0464 0.5775 0.0702 0.1690 0.0388 0.1252 -1.4135 -0.3822 16 FE 2pz 0.1120 -0.0018 0.0226 -0.3158 0.0603 0.2767 0.0808 -0.0689 0.3959 0.2244 17 FE 3d0 0.3038 -0.0182 -0.0052 0.0328 0.0360 0.1160 0.0016 -0.0092 0.0406 0.0111 18 FE 3d0 -0.4768 0.0287 0.0083 -0.0497 -0.0650 -0.2029 0.0164 0.0202 -0.1465 -0.0309 19 FE 3d0 -0.0344 0.0073 0.0117 -0.1898 0.0555 0.0925 -0.1802 -0.0122 0.4701 -0.0747 20 FE 3d1+ -0.4200 0.2950 -0.0077 0.0064 -0.1065 0.0278 0.0310 -0.0557 0.0045 -0.0400 21 FE 3d1+ 0.8034 -0.7470 -0.2880 -0.0347 0.4141 -0.0992 -0.1831 0.2646 -0.0289 0.2182 22 FE 3d1+ 0.0355 0.1167 0.0979 0.0100 -0.2861 0.0965 -0.2192 0.0539 -0.0655 0.1180 23 FE 3d2+ 0.0755 -0.5500 0.0505 0.0013 0.1627 -0.0466 0.0255 0.0103 0.0068 -0.0044 24 FE 3d2+ -0.0975 1.2770 0.0464 0.0103 -0.5161 0.1444 -0.0251 -0.0957 -0.0101 -0.0391 25 FE 3d2+ -0.0261 -0.2140 -0.0093 -0.0053 0.3255 -0.1058 0.1325 -0.0312 0.0311 -0.0867 26 FE 4f0 0.0088 -0.0004 -0.0020 -0.0184 0.0048 -0.1373 -0.3819 0.0981 -0.1533 -0.1599 27 FE 4f1+ -0.0141 -0.0049 -0.0183 -0.0046 -0.0675 0.0905 -0.2067 1.2780 0.0153 0.2763 28 FE 4f2+ 0.0051 0.0088 0.0267 0.0078 -0.2137 0.0321 1.0460 0.4375 0.2784 -0.6163 29 FE 4f3+ -0.0057 -0.0067 0.0069 0.0124 -0.1022 -0.0562 0.7250 -0.0998 -0.4651 1.0591 30 H1 1s -0.0315 -0.0750 -0.0500 0.0825 -0.1671 0.1443 -0.1664 0.1098 0.1000 0.1858 31 H1 1s -0.0312 -0.0562 0.0207 -0.0385 -0.1754 0.0146 -0.2009 0.2099 -0.1276 0.1250 32 H2 1s 0.1416 0.0743 0.0347 0.1671 0.2230 0.0740 0.1484 -0.1583 0.3114 -0.0283 33 H2 1s 0.1274 0.0565 -0.0137 -0.0965 0.1373 -0.1757 0.1522 -0.1671 -0.1384 -0.1845 34 O1 1s -0.2277 -0.0680 -0.3100 -0.1245 0.5065 -0.6029 -0.0193 0.1245 -0.1665 0.0907 35 O1 1s 0.0430 -0.0978 -0.2709 -0.1614 0.5253 -0.5758 -0.1273 0.1664 -0.3146 0.2346 36 O1 2px -0.1874 0.0604 -0.0720 -0.0308 -0.0093 -0.0836 -0.0975 0.0986 -0.0181 0.1110 37 O1 2px 0.0124 0.2118 0.1817 0.0656 0.0150 0.0769 0.3533 -0.3595 0.0927 -0.4275 38 O1 2px 0.0986 0.0933 -0.1258 0.1164 -0.0279 0.2763 0.0584 -0.1726 0.1257 0.0326 39 O23 1s 0.7878 0.0426 0.3341 -0.1674 -0.8955 -0.6725 0.0585 -0.0408 -0.3248 -0.0962 40 O23 1s 0.2116 0.0762 0.3004 -0.2405 -0.9042 -0.6332 0.2690 -0.0715 -0.5340 -0.1228 41 O23 2px -0.4433 -0.3055 -0.0348 0.0239 0.1633 0.0541 -0.0101 0.0440 -0.0081 0.0092 42 O23 2px 0.5405 0.6343 0.0996 -0.0447 -0.3471 -0.0338 0.0770 -0.1450 0.0036 -0.0152 43 O23 2px 0.4645 0.2011 -0.2240 -0.1498 -0.0985 -0.2559 -0.1348 -0.0858 -0.1535 -0.0493 44 O23 2py 0.0049 0.2490 -0.0713 0.0461 -0.0079 0.1811 -0.1101 0.0822 -0.0306 0.0515 45 O23 2py -0.1282 -0.1319 0.1663 -0.0879 0.0831 -0.2743 0.4198 -0.3320 0.0593 -0.1667 46 O23 2py 0.0168 -0.0067 0.0156 -0.2208 -0.2213 -0.4231 -0.0042 -0.0369 -0.2045 -0.2042 47 N1 1s 0.1009 0.0238 -0.2177 0.2383 -0.0547 -0.0512 0.0021 -0.0068 -0.0123 -0.0210 48 N1 2px -0.1416 -0.0686 0.3549 -0.3566 0.1415 0.0570 0.0086 0.0318 -0.0146 0.0020 49 N1 2px 0.1162 -0.1467 -0.6787 0.7956 -0.1243 0.0188 -0.0340 0.0586 -0.3346 -0.1575 50 N1 2py -0.2631 -0.1766 0.5931 -0.6177 0.2054 0.1134 -0.0107 0.0374 -0.0281 0.0187 51 N1 2py -0.0748 -0.4637 -1.0778 1.3778 0.0436 -0.0513 0.0456 -0.0191 -0.5719 -0.3734 52 N1 2pz -0.2640 -0.1224 0.4826 -0.5370 0.1639 0.1098 -0.0166 0.0529 -0.0886 0.0036 53 N1 2pz 0.0179 -0.3444 -0.9069 1.2331 -0.0459 -0.2340 0.1218 0.0723 -0.7224 -0.2653 54 N2 1s 0.0321 -0.0310 0.1928 0.1393 0.0300 -0.0392 -0.0097 0.0137 -0.0117 0.0008 55 N2 2px 0.1267 -0.2115 0.6149 0.4163 0.1737 -0.1389 -0.0209 0.0565 0.0036 0.0358 56 N2 2px 0.2718 -0.4688 -1.0989 -0.9207 -0.0502 0.0172 0.0836 -0.1016 0.3573 0.1277 57 N2 2pz -0.1250 0.1432 -0.4256 -0.3102 -0.1021 0.0994 0.0267 -0.0503 -0.0313 -0.0438 58 N2 2pz -0.1587 0.3292 0.7741 0.7030 -0.0401 -0.0972 -0.0461 0.0344 -0.3917 -0.0725 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1743 0.0000 0.4048 -0.0151 0.0037 0.0127 -0.2687 0.1196 -0.0065 0.0810 2 FE 1s -0.7910 -0.0002 1.8995 -0.0678 0.0196 0.0688 -1.5009 0.6334 -0.0352 0.4846 3 FE 1s 0.8579 0.0014 -1.9992 0.0666 -0.0240 -0.0943 2.1700 -0.5975 0.0397 -0.7435 4 FE 1s -0.8896 -0.0373 0.6616 0.0129 0.1011 0.2652 -6.8334 3.3498 -0.1879 3.6722 5 FE 1s 0.0783 0.0119 -0.2916 -0.0083 -0.0513 -0.0678 1.9095 -2.2698 0.1007 -1.3724 6 FE 1s 0.0184 0.0009 0.0223 -0.0016 0.0006 -0.0085 0.1552 0.0399 -0.0015 -0.0146 7 FE 2px -0.0020 0.0472 0.0000 0.0047 0.0008 -0.0001 -0.0002 -0.0001 -0.0060 0.0015 8 FE 2px -0.0257 0.6479 0.0017 0.1471 0.0940 -0.0354 -0.0013 -0.0046 -0.1470 0.1732 9 FE 2px 0.0306 -0.9367 -0.0017 -0.2628 -0.2112 0.0030 -0.0023 0.0128 0.3016 -0.3504 10 FE 2px 0.1176 0.5463 0.0214 2.1140 1.3950 0.9104 0.0608 -0.0447 -0.0750 0.9245 11 FE 2px -0.0064 0.1088 -0.0055 -0.1539 0.1168 -0.0244 0.0092 -0.0188 0.0294 0.9819 12 FE 2pz 0.0048 -0.0007 -0.0154 0.0000 0.0002 0.0002 -0.0022 0.0060 -0.0001 0.0011 13 FE 2pz 0.0531 -0.0031 -0.2135 -0.0021 -0.0005 -0.0068 0.0779 -0.1040 0.0010 0.0562 14 FE 2pz -0.0855 0.0041 0.3427 0.0015 0.0006 0.0139 -0.1993 0.0796 0.0010 -0.0834 15 FE 2pz 0.3017 -0.0037 0.0624 -0.0217 -0.0074 -0.0836 2.2160 0.5518 0.0013 -0.8367 16 FE 2pz -0.0617 -0.0032 0.0916 0.0185 0.0172 0.0740 -1.7258 0.7031 -0.0328 0.3492 17 FE 3d0 0.0122 0.0006 0.1638 -0.0050 0.0022 -0.0051 0.1481 0.0958 -0.0013 -0.0202 18 FE 3d0 -0.0571 -0.0033 -0.5125 0.0154 -0.0052 0.0178 -0.5068 -0.3095 0.0027 0.1049 19 FE 3d0 0.0542 0.0156 0.5880 -0.0372 -0.0086 -0.0504 1.0169 -0.5621 0.0386 -0.1328 20 FE 3d1+ 0.0147 0.0230 0.0035 0.3255 0.0307 0.0150 0.0015 0.0041 0.0659 -0.0927 21 FE 3d1+ -0.0775 0.0846 -0.0207 -1.5434 -0.2931 -0.2582 -0.0151 -0.0181 -0.5008 0.3953 22 FE 3d1+ -0.0523 0.5186 0.0215 0.8150 -0.8617 -1.1413 -0.0718 0.0899 1.1525 -1.3288 23 FE 3d2+ 0.0018 -0.0939 -0.0009 -0.1001 0.0330 -0.1563 -0.0086 0.0008 -0.0389 -0.1051 24 FE 3d2+ 0.0136 0.2140 0.0054 0.5929 -0.0225 0.7326 0.0402 -0.0051 0.2577 0.4238 25 FE 3d2+ 0.0305 -0.7007 0.0035 -0.3469 0.9905 -1.8570 -0.1011 0.0257 -0.5111 -1.1600 26 FE 4f0 1.3116 0.0257 -0.0173 -0.0092 0.0003 0.0066 -0.1866 -0.0620 -0.0013 0.0226 27 FE 4f1+ -0.1010 -0.3788 0.0099 0.2340 0.1105 0.1232 0.0066 0.0002 0.0265 -0.0063 28 FE 4f2+ 0.2266 0.2449 -0.0107 -0.2543 -0.1787 -0.0321 -0.0033 0.0046 0.0182 -0.0481 29 FE 4f3+ 0.2656 -0.0348 0.0622 0.0159 -0.0004 0.0014 -0.0570 -0.1125 0.0050 -0.0152 30 H1 1s 0.0100 0.6990 0.5978 -0.4220 0.5051 0.1321 0.1536 -0.1444 -0.0304 -0.0451 31 H1 1s 0.0408 0.4138 -0.0203 0.0555 -1.2646 -0.7354 0.4238 0.5197 -1.0582 -0.2663 32 H2 1s 0.1789 -0.6867 1.2233 0.4053 -0.5123 -0.1513 0.2958 -0.2730 0.0340 0.2625 33 H2 1s 0.2519 -0.4122 -0.0397 -0.0755 1.2666 0.7251 0.9231 1.0805 1.0621 -2.5081 34 O1 1s -0.0038 -0.2559 -0.3713 -0.8560 -0.3738 -0.2119 0.3945 0.2118 0.6661 -0.0653 35 O1 1s 0.0513 -0.3826 -0.5995 -1.4275 -0.7944 -0.3398 0.7563 0.4548 1.5926 -0.3295 36 O1 2px 0.0042 0.2766 0.1289 -0.2082 -0.2924 -0.1948 0.1119 0.2325 -0.2720 -0.0829 37 O1 2px -0.0765 -0.9016 -0.4483 1.0533 0.8508 0.7718 -0.6883 -0.7639 0.8806 0.4351 38 O1 2px -0.0337 -0.2246 0.0323 0.2933 -0.2971 0.4997 -0.9154 0.7289 0.4349 0.1398 39 O23 1s 0.0723 0.2503 -0.7189 0.8681 0.3797 0.1413 0.8445 0.3378 -0.6869 0.8225 40 O23 1s 0.2894 0.3719 -1.1664 1.4562 0.8077 0.2042 1.6176 0.7064 -1.6412 1.8916 41 O23 2px -0.0500 0.1752 -0.1360 -0.0623 -0.3100 0.2921 -0.1096 -0.2384 -0.2917 -0.0218 42 O23 2px 0.2445 -0.5236 0.4746 0.3302 0.6948 -0.7604 0.6954 0.7876 0.8900 -0.2452 43 O23 2px 0.0416 -0.5825 -0.0176 -0.2854 -0.6435 -0.4761 0.8776 -0.6438 0.0363 -3.3143 44 O23 2py -0.0996 0.2177 -0.2338 -0.1953 -0.1664 -0.3895 -0.2269 -0.4055 -0.1304 0.4202 45 O23 2py 0.4757 -0.7330 0.8197 0.9995 0.5981 1.2708 1.3201 1.3265 0.4572 -1.3581 46 O23 2py 0.1172 0.0899 -0.0437 0.4826 -0.0382 0.7332 1.6583 -1.2459 0.5972 -0.2389 47 N1 1s -0.0147 -0.0569 -0.0288 -0.0347 -0.0011 -0.0217 0.0176 -0.0578 -0.0045 -0.0606 48 N1 2px -0.0095 0.1312 0.0823 0.1369 0.3107 -0.2254 -0.2218 -0.1791 -0.7181 -0.5774 49 N1 2px -0.0679 -0.0242 0.0856 -0.3875 0.0726 0.5002 -0.0581 -0.0050 -0.9035 0.0923 50 N1 2py -0.0192 0.1422 0.1370 0.0276 -0.3086 0.4691 -0.3594 -0.2655 0.3337 0.1355 51 N1 2py -0.0846 -0.1566 0.1657 0.2085 0.2880 -0.3264 -0.1808 0.0852 0.0576 -0.0652 52 N1 2pz 0.0010 0.1618 0.0583 0.0292 -0.0967 -0.3476 0.5200 0.3191 0.3353 0.1613 53 N1 2pz -0.1049 -0.0682 -0.3161 -0.0467 0.2121 -0.0297 0.0984 0.4131 -0.1746 0.3793 54 N2 1s -0.0116 0.0541 -0.0135 0.0330 -0.0012 0.0247 0.0099 -0.0272 0.0101 -0.0288 55 N2 2px -0.0076 0.1845 -0.0783 0.0932 -0.1068 0.2674 0.2282 0.1597 -0.0840 0.0729 56 N2 2px 0.0814 -0.1385 -0.0943 0.0162 0.2835 -0.0464 0.0876 -0.0529 -0.4018 -0.0725 57 N2 2pz 0.0195 -0.1593 0.0268 -0.0333 0.1005 0.3140 0.2820 0.1444 -0.3491 0.0647 58 N2 2pz -0.0752 0.0471 -0.1572 0.0495 -0.2016 0.0319 0.0438 0.2310 0.1425 0.0342 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0004 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.0984 -0.0039 0.1889 0.0382 -0.0874 0.0167 -0.0006 0.0001 0.0287 -0.0008 2 FE 1s 0.5981 -0.0231 1.2262 0.2495 -0.6533 -0.1094 0.0081 -0.0013 -0.0656 0.0024 3 FE 1s -0.9410 0.0331 -2.1272 -0.4394 1.0857 0.1232 -0.0111 0.0024 0.0986 -0.0049 4 FE 1s 4.7208 -0.1639 2.5466 0.5015 0.3030 0.6693 -0.0019 -0.0021 1.0308 0.0271 5 FE 1s -1.7427 0.0700 0.3329 0.0978 0.0268 1.9927 -0.0624 0.0023 1.9609 -0.0416 6 FE 1s -0.0191 -0.0006 -0.0217 -0.0048 -0.1170 -0.9047 0.0287 0.0025 -0.6315 0.0133 7 FE 2px -0.0014 -0.0071 0.0042 -0.0169 -0.0002 0.0004 -0.0224 -0.0714 0.0027 -0.0645 8 FE 2px -0.1315 0.0263 -0.0354 0.1583 0.0003 0.0031 0.0192 0.0140 0.0017 -0.0112 9 FE 2px 0.2678 0.0118 0.0766 -0.3472 0.0022 -0.0056 -0.0591 -0.0974 -0.0008 -0.0610 10 FE 2px -0.7149 -0.5705 -0.1174 0.5625 -0.0143 0.0283 0.5782 0.2988 -0.0169 -0.4127 11 FE 2px -0.7525 -0.3182 0.1210 -0.5323 -0.0085 -0.0228 -0.7584 0.4115 0.0185 0.3390 12 FE 2pz 0.0014 -0.0002 0.0060 0.0009 0.0029 0.1322 -0.0055 -0.0008 0.1370 -0.0037 13 FE 2pz 0.0753 -0.0028 -0.2048 -0.0447 0.0617 -0.0995 0.0020 -0.0006 0.0074 -0.0013 14 FE 2pz -0.1092 0.0044 0.6155 0.1333 -0.2272 0.3495 -0.0103 0.0000 0.1384 -0.0008 15 FE 2pz -1.1121 0.0265 -2.9198 -0.6281 0.3264 -2.0021 0.0670 0.0025 -1.2729 0.0053 16 FE 2pz 0.4268 -0.0198 -0.5864 -0.1338 1.1086 2.4616 -0.1052 -0.0139 1.0118 -0.0568 17 FE 3d0 -0.0266 0.0009 0.0392 0.0078 -0.1343 0.0210 -0.0001 0.0002 0.0207 -0.0001 18 FE 3d0 0.1363 -0.0049 -0.1978 -0.0384 0.7245 -0.1259 0.0014 0.0005 -0.0765 0.0020 19 FE 3d0 -0.1137 0.0234 1.7198 0.3353 -4.9495 1.2168 -0.0354 -0.0175 -0.0061 -0.0314 20 FE 3d1+ 0.0695 -0.0262 -0.0029 0.0176 -0.0017 -0.0009 -0.0323 0.0232 0.0006 -0.0048 21 FE 3d1+ -0.2982 0.1649 -0.0007 -0.0142 0.0070 0.0052 0.1624 -0.1646 -0.0013 0.0571 22 FE 3d1+ 1.0426 1.6304 -0.0368 0.1748 0.0101 0.0105 0.2226 0.6479 -0.0083 -0.0953 23 FE 3d2+ 0.0796 0.0782 -0.0205 0.0891 0.0013 -0.0003 0.0011 -0.0376 0.0000 -0.0004 24 FE 3d2+ -0.3231 -0.4608 0.1158 -0.5145 -0.0041 0.0001 -0.0294 0.2028 -0.0008 -0.0470 25 FE 3d2+ 0.9072 2.0112 -0.6960 3.1881 -0.0158 0.0261 0.5102 -0.0227 0.0102 1.2820 26 FE 4f0 0.0298 -0.0012 0.1349 0.0298 0.0134 0.0266 -0.0014 -0.0012 0.0096 0.0004 27 FE 4f1+ 0.0060 -0.0246 -0.0067 0.0236 -0.0004 0.0012 0.0321 0.0106 -0.0003 -0.0007 28 FE 4f2+ 0.0381 0.0510 0.0076 -0.0274 -0.0006 0.0019 0.0219 0.0119 -0.0002 -0.0131 29 FE 4f3+ -0.0168 0.0018 0.1452 0.0314 -0.0594 0.0136 -0.0005 0.0000 -0.0038 -0.0007 30 H1 1s 0.1871 0.0821 -0.3180 0.2924 0.3388 0.0119 0.2909 -0.2689 0.1397 -0.3710 31 H1 1s -1.7453 0.0462 -0.2122 -0.1815 -0.0709 -0.6740 -1.2035 1.1174 -0.7917 2.1179 32 H2 1s 0.0994 -0.0856 -0.4070 -0.4375 0.6729 -0.0080 -0.2854 0.2747 0.3007 0.3769 33 H2 1s -1.9511 0.0292 -0.5302 0.0290 -0.0952 -1.2298 1.2386 -1.1261 -1.6985 -2.1318 34 O1 1s 0.5876 0.2819 -0.6633 -0.8913 -0.0787 0.0890 0.0059 -0.0102 -0.0156 -0.2469 35 O1 1s 1.3596 0.6358 -1.5086 -2.0631 0.1013 0.2039 0.1864 -0.1657 0.0630 -1.0062 36 O1 2px -0.2462 0.0959 -0.2454 0.0564 0.1149 -0.0493 0.0358 -0.0159 -0.0123 0.0154 37 O1 2px 0.8930 -0.4749 1.3581 -0.0941 -0.7131 0.3440 -0.0659 0.0203 0.1491 -0.2297 38 O1 2px 1.2702 -0.1027 0.2636 -0.2499 -0.3160 1.0174 1.4957 -1.1858 0.7882 -2.5405 39 O23 1s 0.4121 -0.3012 -1.7799 0.3479 -0.2029 0.1876 -0.0150 0.0069 -0.0203 0.2397 40 O23 1s 0.6955 -0.6790 -4.0745 0.8309 0.0969 0.4123 -0.2057 0.1609 0.1730 0.9928 41 O23 2px 0.3200 -0.2729 0.1781 0.2499 -0.1183 0.0499 -0.0339 -0.0074 0.0133 0.0335 42 O23 2px -1.0201 0.8782 -1.1601 -0.7991 0.7210 -0.3390 0.2271 0.0683 -0.1572 -0.1901 43 O23 2px 1.1635 0.7626 -0.7103 2.2278 0.3395 -0.9382 1.0150 -1.0257 -0.8604 -0.8644 44 O23 2py 0.2161 0.2573 0.3861 0.0844 -0.1986 0.0919 0.0556 -0.0152 0.0214 -0.0018 45 O23 2py -1.0953 -1.0077 -2.1898 -0.5827 1.2286 -0.6125 -0.1742 -0.0095 -0.2640 -0.1542 46 O23 2py -2.2010 -0.4664 -0.0010 -1.6879 0.5992 -1.6351 1.2309 -0.7700 -1.4938 -2.4238 47 N1 1s -0.0781 0.0023 0.0552 -0.0617 0.0685 1.1415 0.3203 -0.9413 -0.9696 0.6950 48 N1 2px 0.2472 -0.0409 -0.0666 -0.9791 -0.1437 0.0993 0.5850 0.4404 -0.0053 0.1758 49 N1 2px -0.0541 -0.9635 0.3569 -1.2077 -0.7145 -0.1212 -0.9007 -0.8092 -0.1513 -0.4219 50 N1 2py -0.3714 0.4605 -0.5213 0.1387 -0.2734 0.0907 -0.6464 -0.5222 0.0113 -0.0126 51 N1 2py 0.1569 1.2087 -0.0895 1.1799 -1.2499 -0.0768 1.2168 0.6505 -0.2950 0.2490 52 N1 2pz 0.1778 -0.5365 0.5411 0.2688 0.5448 0.2640 0.4655 0.1078 -0.4982 0.1063 53 N1 2pz 0.2425 -0.7693 0.1630 0.2845 1.5750 -1.3634 -0.5201 -0.3658 0.4976 -0.1598 54 N2 1s -0.0377 0.0021 0.0038 0.0754 0.0312 0.5539 -0.4084 0.9251 -0.5004 -0.6575 55 N2 2px 0.1238 0.3690 0.3236 -0.1909 0.1559 -0.0842 -0.2612 -0.2337 0.0059 0.0644 56 N2 2px 0.0152 0.5647 -0.1791 0.3824 0.7205 0.1023 0.5909 0.1699 0.1487 0.0292 57 N2 2pz 0.1191 0.5284 0.3158 -0.0768 0.2714 0.0981 -0.4984 -0.1192 -0.2409 -0.1143 58 N2 2pz 0.2674 0.7441 0.1563 -0.1913 0.7933 -0.6416 0.6216 0.3970 0.2379 0.2199 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0420 -0.0025 -0.0794 -0.0012 -0.0089 -0.0027 2.4258 -0.1232 2 FE 1s 0.1322 0.0008 0.0251 -0.0091 -0.0606 -0.0011 2.4881 -0.1446 3 FE 1s -0.3325 -0.0040 -0.1407 0.0155 0.0997 -0.0015 -1.5572 0.1216 4 FE 1s 2.2858 0.0548 1.8734 -0.0308 -0.1633 0.0042 1.3377 -0.3261 5 FE 1s -1.0309 0.0178 0.7362 -0.0759 -0.4903 0.0131 -0.5486 -1.8815 6 FE 1s 0.2369 -0.0059 -0.2554 0.0271 0.1719 -0.0056 0.1357 1.9268 7 FE 2px 0.0014 0.1123 0.0000 1.7162 -0.2350 0.3057 0.0004 -0.0002 8 FE 2px 0.0002 0.0245 0.0012 1.1695 -0.1600 0.2215 0.0002 -0.0002 9 FE 2px 0.0018 0.0986 -0.0036 -0.6775 0.0925 -0.1469 -0.0001 0.0002 10 FE 2px 0.0031 -0.5885 0.0165 0.0233 0.0098 1.4467 0.0021 0.0024 11 FE 2px -0.0059 -0.2604 0.0133 0.7262 -0.1321 -3.7593 -0.0053 -0.0046 12 FE 2pz -0.0243 0.0025 0.0326 0.2402 1.7408 -0.0142 -0.0140 0.0033 13 FE 2pz -0.0330 0.0013 0.0057 0.1676 1.2125 -0.0102 -0.0301 0.0005 14 FE 2pz 0.0780 0.0001 0.0256 -0.1044 -0.7494 0.0073 0.0696 0.0027 15 FE 2pz -0.7201 -0.0141 -0.4770 0.0921 0.6105 -0.0110 -0.3124 -0.1642 16 FE 2pz -2.2637 -0.0381 -1.1756 -0.0509 -0.3542 0.0057 -0.1794 0.2335 17 FE 3d0 0.0043 0.0003 0.0082 0.0000 0.0012 0.0002 -0.0005 0.0012 18 FE 3d0 0.0260 -0.0031 -0.1194 0.0060 0.0362 -0.0017 -0.0250 0.0136 19 FE 3d0 -1.5844 0.0532 2.2759 -0.0572 -0.3431 0.0151 0.2568 -0.3537 20 FE 3d1+ 0.0004 -0.0036 0.0002 -0.0044 0.0005 -0.0067 0.0000 0.0000 21 FE 3d1+ -0.0020 0.0441 -0.0016 0.0497 -0.0064 0.0172 0.0001 0.0000 22 FE 3d1+ 0.0031 0.1373 -0.0047 -0.1096 0.0190 0.4317 0.0004 0.0000 23 FE 3d2+ 0.0000 -0.0014 -0.0001 0.0007 -0.0001 -0.0008 -0.0001 -0.0001 24 FE 3d2+ 0.0007 0.0281 0.0000 -0.0260 0.0034 0.0117 0.0003 0.0005 25 FE 3d2+ -0.0246 -1.0639 0.0237 0.4241 -0.0635 -0.9863 -0.0026 -0.0025 26 FE 4f0 0.0005 0.0006 -0.0002 -0.0016 -0.0057 0.0005 0.0085 0.0027 27 FE 4f1+ -0.0007 0.0049 0.0001 -0.0019 -0.0007 0.0030 0.0000 0.0001 28 FE 4f2+ 0.0006 0.0040 -0.0003 0.0035 0.0001 -0.0075 0.0000 0.0001 29 FE 4f3+ -0.0129 -0.0009 -0.0008 0.0007 -0.0039 -0.0006 0.0065 0.0027 30 H1 1s 0.1485 -0.1295 0.1973 0.0145 -0.0163 0.0356 -0.0042 -0.0023 31 H1 1s -0.7116 0.6031 -1.3756 0.3063 0.1091 -0.8644 -0.1401 0.0892 32 H2 1s 0.2776 0.1473 0.3825 -0.0211 -0.0268 -0.0360 -0.0091 -0.0065 33 H2 1s -1.3041 -0.7181 -2.6930 -0.2275 0.3546 0.8529 -0.2735 0.1921 34 O1 1s -0.1645 0.2003 0.1470 -0.0688 0.0128 0.1294 -0.0486 0.0317 35 O1 1s -0.2903 0.5330 0.5310 -0.2862 0.0836 0.4850 -0.1381 0.0675 36 O1 2px -0.0191 0.0078 -0.0155 0.0328 -0.0080 -0.0049 -0.0157 -0.0046 37 O1 2px 0.1672 -0.1137 0.2402 -0.1342 -0.0494 0.1081 0.1560 0.0140 38 O1 2px 0.3630 -0.2791 1.5178 -0.7142 -0.1072 2.7729 0.1817 -0.3068 39 O23 1s -0.3470 -0.1898 0.3086 0.0703 -0.0051 -0.1300 -0.0981 0.0627 40 O23 1s -0.6457 -0.4919 1.0996 0.3026 0.0382 -0.4872 -0.2799 0.1306 41 O23 2px 0.0183 -0.0151 0.0154 0.0097 0.0025 0.0422 0.0157 0.0046 42 O23 2px -0.1595 0.0353 -0.2363 -0.0092 0.0678 -0.2529 -0.1560 -0.0134 43 O23 2px -0.2953 -0.9726 -1.4904 -0.5498 0.3292 2.8977 -0.1724 0.3186 44 O23 2py 0.0328 0.0189 0.0262 0.0329 0.0012 -0.0293 0.0272 0.0079 45 O23 2py -0.2789 -0.1727 -0.4055 -0.1095 0.1362 0.2622 -0.2696 -0.0228 46 O23 2py -0.5030 0.0978 -2.6119 -0.3793 0.4579 1.5069 -0.3014 0.5502 47 N1 1s 0.6719 -0.0704 0.0550 0.0062 -0.0384 -0.1538 0.0220 0.1606 48 N1 2px 0.2453 -0.9060 -0.0960 0.1186 -0.0033 -0.1763 0.0055 0.0458 49 N1 2px -0.5624 2.2600 0.4346 -0.5129 0.0748 1.1803 0.0668 -0.2840 50 N1 2py 0.4318 0.1117 -0.2103 -0.0305 0.0267 0.0568 0.0099 0.0782 51 N1 2py -0.9974 -0.4731 0.8702 0.1603 -0.0236 -0.0301 0.1123 -0.4917 52 N1 2pz -0.7078 0.4352 0.3354 0.0191 0.0047 -0.1233 0.0074 0.0408 53 N1 2pz 2.6352 -0.9227 -1.2803 -0.0566 0.1901 0.6951 0.0484 -0.1907 54 N2 1s 0.3513 0.0743 0.0281 -0.0133 -0.0158 0.1541 0.0112 0.0798 55 N2 2px -0.2455 -0.3489 0.1287 0.0270 -0.0172 -0.0382 -0.0059 -0.0455 56 N2 2px 0.5635 0.6880 -0.5152 -0.1136 0.0227 0.5591 -0.0640 0.2848 57 N2 2pz -0.3457 -0.4244 0.1848 -0.0175 0.0075 0.1232 0.0037 0.0199 58 N2 2pz 1.3046 0.8847 -0.6760 0.0984 0.0688 -0.7055 0.0233 -0.0956 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9912 1.9892 1.9854 1.9787 1.9779 1.9744 1.0218 0.9581 0.0203 0.0179 1 FE 2py 0.0653 -0.1106 -0.0903 0.0149 0.0029 0.0237 0.0010 0.0023 -0.0274 0.0042 2 FE 2py 0.4286 -0.7316 -0.6049 0.1018 0.0200 0.1626 0.0071 0.0171 -0.2235 0.0355 3 FE 2py 0.2333 -0.3598 -0.3453 0.0350 0.0067 0.0710 -0.0107 -0.0067 0.0803 0.0048 4 FE 2py 0.0699 -0.0459 0.1108 -0.0244 -0.0060 -0.0605 0.0157 -0.0068 0.3335 -0.1260 5 FE 2py 0.0415 -0.1493 0.2606 0.0540 0.0103 -0.0047 0.0520 0.0459 -0.0841 0.0021 6 FE 3d2- -0.0112 -0.0356 0.0405 -0.0633 -0.0091 0.0631 -1.2177 0.3613 -0.1776 -0.0124 7 FE 3d2- -0.0052 -0.0396 0.0507 -0.0484 -0.0072 0.0344 -0.3198 0.0977 0.1774 -0.0212 8 FE 3d2- 0.0207 -0.1099 0.1933 0.0386 0.0092 0.0483 0.0901 0.0655 -0.0469 0.0630 9 FE 3d1- -0.0318 -0.0493 0.0642 0.0659 0.0151 0.1074 -0.3818 -1.2183 0.1429 0.0720 10 FE 3d1- -0.0200 -0.0618 0.0848 0.0529 0.0116 0.0545 -0.0932 -0.3086 -0.0965 -0.1301 11 FE 3d1- 0.0266 -0.0961 0.1717 0.0493 0.0096 0.0273 0.0597 0.0696 -0.1592 0.0534 12 FE 4f3- -0.0010 0.0015 0.0017 0.0005 -0.0035 -0.0001 0.0001 0.0001 -0.0027 0.0000 13 FE 4f2- 0.0007 0.0019 0.0023 0.0031 0.0004 -0.0034 -0.0012 -0.0003 -0.0125 -0.0018 14 FE 4f1- 0.0014 0.0001 0.0002 -0.0010 -0.0003 -0.0032 -0.0004 -0.0002 0.0033 0.0006 15 H2 1s -0.1115 -0.1184 0.0012 -0.0234 -0.0157 -0.3420 -0.0340 -0.0459 0.0304 -0.5841 16 H2 1s -0.0304 0.0695 -0.1602 -0.0252 -0.0103 -0.1471 -0.0693 -0.0662 0.0979 -0.6946 17 O1 2py 0.0350 -0.0222 0.0177 -0.3970 -0.4312 0.0715 0.0484 -0.0613 -0.6609 -0.1360 18 O1 2py 0.0250 -0.0114 -0.0009 -0.3311 -0.3630 0.0636 0.0417 -0.0595 0.3990 0.1046 19 O1 2py -0.0212 0.0881 -0.1588 -0.0847 -0.1016 0.0092 -0.0374 -0.0423 0.1917 0.0461 20 O23 1s 0.5418 0.3155 0.0523 0.0409 0.0063 -0.0729 -0.0802 -0.0696 -0.2016 -0.3858 21 O23 1s -0.6621 -0.2947 -0.1892 -0.1185 -0.0190 0.1560 0.1256 0.0936 0.1149 0.2523 22 O23 2px -0.0414 0.0642 -0.0191 0.5274 -0.5251 0.3154 0.0029 0.1037 0.7563 -0.4414 23 O23 2px -0.0519 0.0552 -0.0371 0.4364 -0.4448 0.2587 0.0124 0.1046 -0.3981 0.0318 24 O23 2px 0.0053 -0.0053 0.0309 0.1042 -0.1307 0.0496 0.0296 0.0350 -0.1881 -0.0264 25 O23 2py -0.0067 0.0627 -0.0063 -0.2544 0.3380 0.6227 0.1017 0.0569 -0.0272 -1.0530 26 O23 2py -0.0429 0.0690 -0.0735 -0.2208 0.2822 0.5175 0.1051 0.0617 0.1200 0.2781 27 O23 2py -0.0355 0.1659 -0.2665 -0.0818 0.0748 0.0910 -0.0234 -0.0239 0.0696 0.0589 28 N1 1s 0.0269 -0.0964 0.1648 0.0262 0.0057 0.0145 0.0211 0.0236 -0.0463 -0.0065 29 N1 2px -0.0691 0.2404 -0.4227 -0.0650 -0.0188 -0.0347 -0.0714 -0.0630 0.1043 0.0071 30 N1 2px -0.0680 0.2504 -0.4377 -0.0594 -0.0107 -0.0455 -0.1030 -0.1003 0.0672 -0.0572 31 N1 2py -0.1168 0.4105 -0.7210 -0.1089 -0.0208 -0.0617 -0.1145 -0.1173 0.1691 0.0059 32 N1 2py -0.1561 0.5013 -0.8891 -0.1266 -0.0289 -0.0631 -0.1986 -0.1866 0.1332 -0.0669 33 N1 2pz -0.0990 0.3422 -0.6009 -0.0796 -0.0177 -0.0509 -0.0930 -0.0992 0.1047 0.0001 34 N1 2pz -0.1080 0.3728 -0.6579 -0.1207 -0.0248 -0.0508 -0.1522 -0.1421 0.2026 -0.0549 35 N2 2py 0.0014 -0.0027 0.0052 0.0033 -0.0022 -0.0006 0.0045 -0.0041 -0.0059 -0.0034 36 N2 2py -0.0195 0.0346 -0.0664 -0.0129 -0.0005 0.0078 -0.0101 -0.0065 0.0076 0.0164 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0131 0.0098 0.0074 0.0056 0.0036 0.0027 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0002 0.0700 -0.0458 0.0501 0.0217 0.1269 -0.0065 -0.0130 0.0112 0.0480 2 FE 2py -0.0014 0.6157 -0.4146 0.4782 0.2196 1.3960 -0.0923 -0.1648 0.1370 0.6658 3 FE 2py 0.0015 -0.3857 0.3393 -0.4250 -0.2250 -1.7243 0.1255 0.2080 -0.1917 -0.9602 4 FE 2py 0.0010 -0.8393 0.5309 -0.4663 0.5473 0.5564 -0.5703 0.2902 0.1548 0.6183 5 FE 2py 0.0000 -0.1265 -0.2044 0.0095 -0.3706 0.0679 0.0209 -0.0497 0.0520 0.0949 6 FE 3d2- 0.0017 -0.3879 -0.0580 0.6671 0.1068 -0.1740 0.0358 -0.0092 -0.0043 0.1014 7 FE 3d2- -0.0021 0.6088 0.2625 -1.4600 -0.0752 0.5484 -0.0275 -0.0446 0.0276 -0.2391 8 FE 3d2- -0.0016 0.2232 -0.2640 0.0816 0.0064 -0.3290 0.1510 -0.0782 -0.0090 0.6867 9 FE 3d1- -0.0026 -0.1454 -0.7216 -0.1423 -0.0213 -0.1100 -0.0520 0.0541 -0.0110 0.0302 10 FE 3d1- 0.0036 0.2662 1.4908 0.1065 0.3346 0.4395 0.2638 -0.2659 0.0414 0.0398 11 FE 3d1- -0.0003 0.0491 -0.0549 0.1125 -0.0950 -0.3210 0.2587 -0.1277 -0.0304 0.5519 12 FE 4f3- -0.0221 0.0082 -0.0078 0.0074 0.0080 0.1104 0.7451 1.0852 0.4991 0.0250 13 FE 4f2- -0.0017 -0.0068 -0.0057 -0.0175 0.0220 0.1827 0.9183 -0.1944 -0.9704 -0.2085 14 FE 4f1- -0.0007 -0.0038 -0.0262 -0.0194 0.0181 0.0163 0.5823 -0.7949 0.8832 -0.4089 15 H2 1s 0.0037 0.1246 0.0388 0.2258 -0.0506 0.3295 -0.3555 0.2749 -0.0601 -1.1717 16 H2 1s 0.0035 0.1127 0.0258 0.1363 0.0393 0.2830 -0.4345 0.3448 -0.1156 -0.6981 17 O1 2py 0.5425 -0.1906 -0.0221 -0.2601 -0.0190 0.0892 -0.0265 0.0159 0.0076 0.0236 18 O1 2py -0.5114 0.2146 0.0827 0.4737 0.0332 -0.2087 0.0973 -0.0479 -0.0105 -0.0491 19 O1 2py -0.3248 0.1579 0.1343 0.1817 0.1200 -0.0003 0.0248 -0.0534 -0.0937 -0.3121 20 O23 1s 0.0046 1.0251 0.1675 0.2392 -0.5411 -1.1595 -0.0745 0.1530 0.0395 0.4806 21 O23 1s 0.0016 0.1147 -0.0808 0.1817 -0.4807 -1.1872 -0.3372 0.2952 0.1453 0.7257 22 O23 2px 0.9308 -0.0056 -0.1296 0.1936 0.0765 -0.0565 0.1460 -0.0953 0.0152 0.2125 23 O23 2px -0.8773 -0.1013 -0.1495 -0.2198 -0.1742 0.1503 -0.5081 0.3856 -0.0507 -0.7023 24 O23 2px -0.5633 0.0242 -0.1041 -0.0563 0.0053 -0.1111 -0.1524 0.0099 -0.0541 0.0912 25 O23 2py -0.5335 -0.3928 -0.2600 -0.1815 0.0932 0.0750 0.1737 -0.1625 0.0287 0.4127 26 O23 2py 0.5069 0.2547 -0.1024 0.5619 -0.2342 -0.1539 -0.6724 0.5819 -0.1054 -1.3114 27 O23 2py 0.3260 0.3670 0.0840 0.2722 0.2528 -0.1630 -0.0157 0.1950 -0.1498 -0.4631 28 N1 1s 0.0000 0.0740 -0.0671 -0.0109 0.3463 -0.0665 -0.0179 0.0187 -0.0064 -0.0964 29 N1 2px -0.0186 -0.0905 0.1679 -0.0779 -0.5517 0.1670 0.0313 -0.0363 0.0104 0.1386 30 N1 2px 0.0117 -0.0662 0.4493 -0.2892 0.9765 0.0243 -0.0637 0.1290 -0.0003 -0.1321 31 N1 2py 0.0108 -0.2152 0.3446 -0.0478 -0.9615 0.3110 0.0411 -0.0686 0.0350 0.2937 32 N1 2py -0.0052 0.1855 0.6769 -0.4603 1.7333 -0.1045 -0.1129 0.0501 -0.0257 -0.1974 33 N1 2pz 0.0001 -0.1751 0.2922 -0.0249 -0.7671 0.2170 0.0663 -0.0797 0.0355 0.2784 34 N1 2pz 0.0003 0.0841 0.5307 -0.4229 1.4034 0.0308 -0.1252 0.0491 0.0603 -0.0947 35 N2 2py -0.0106 -0.0294 0.0273 0.0433 -0.0025 0.0110 -0.0039 -0.0006 0.0095 0.0274 36 N2 2py 0.0054 0.1518 -0.0515 0.0216 0.0262 -0.0642 0.0599 -0.0048 0.0249 0.0183 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0036 -0.0007 -0.0004 -0.0005 0.0059 -0.0002 0.0053 -0.0041 -0.0184 -0.0089 2 FE 2py -0.1249 -0.0873 -0.0548 -0.0140 0.1425 -0.0111 -0.1597 -0.1660 0.1374 0.0159 3 FE 2py 0.2323 0.2073 0.0445 0.0275 -0.2929 0.0216 0.2769 0.3863 -0.3009 -0.0387 4 FE 2py -2.1097 -1.5100 0.6985 0.0127 0.0617 -0.0465 -0.2891 -1.3048 0.4335 0.4991 5 FE 2py 0.1346 -0.1411 -0.1307 0.0178 -0.0561 -0.0586 -0.4899 -1.1072 -0.7535 -0.7605 6 FE 3d2- -0.0805 0.0051 0.1445 0.0076 -0.0395 -0.0068 -0.0119 -0.1411 -0.1093 -0.0079 7 FE 3d2- 0.5617 0.0879 -0.6682 -0.0436 0.2651 0.0259 -0.0649 0.6446 0.6136 0.0561 8 FE 3d2- -0.3966 0.7336 1.7300 0.1066 -0.5506 -0.0787 0.8209 -2.0679 -3.5868 -0.4172 9 FE 3d1- -0.3346 -0.0261 0.0203 0.0062 -0.0669 0.0068 0.0866 0.0716 0.0297 -0.0351 10 FE 3d1- 1.5592 0.3077 -0.2623 -0.0511 0.4991 -0.0310 -0.4222 -0.2880 -0.0740 0.1908 11 FE 3d1- -0.7564 0.9815 -0.9374 0.0821 -1.1207 0.0769 -0.2237 2.3648 0.5020 0.0602 12 FE 4f3- 0.0168 -0.0005 -0.0005 0.0070 0.0021 -0.0605 0.0022 0.0001 0.0015 -0.0001 13 FE 4f2- -0.2559 -0.1852 0.0116 -0.0024 0.0170 -0.0017 0.0042 -0.0763 0.0232 -0.0191 14 FE 4f1- -0.2341 -0.1219 0.1133 0.0036 -0.0258 0.0007 0.0216 -0.0151 0.0264 0.0280 15 H2 1s -0.7774 0.8702 -0.2147 0.0128 -0.0711 -0.0180 -0.0059 -0.2017 -0.6417 -0.5600 16 H2 1s 0.1182 -2.2740 1.1806 0.1722 -1.7741 0.0942 0.9114 1.1061 0.4725 2.3715 17 O1 2py -0.0309 0.0904 0.2754 0.1650 0.1246 -0.1669 0.2554 -0.0283 0.1074 -0.0344 18 O1 2py 0.1413 -0.1233 -0.7739 -0.4011 -0.3511 0.4577 -0.7502 0.2561 -0.2282 0.1572 19 O1 2py 0.3152 0.4087 -0.2524 0.7672 0.2692 -1.1536 0.7806 1.7262 1.9455 0.1359 20 O23 1s -1.4723 -0.6800 0.2454 -0.1059 1.1453 -0.0300 -0.1208 -1.0292 1.1403 -0.0282 21 O23 1s -2.4735 -1.4232 0.3192 -0.2553 2.7353 -0.0833 -0.4552 -2.5582 2.6181 -0.3979 22 O23 2px 0.2118 0.1903 -0.3921 0.2828 0.1645 -0.3164 -0.3119 0.0250 -0.0072 0.0614 23 O23 2px -1.0549 -0.6944 1.2680 -0.6694 -0.5476 0.8561 1.0224 -0.3486 -0.1188 -0.1875 24 O23 2px -0.5266 -0.1469 0.6345 1.4866 -0.4156 -2.2288 -0.1139 -0.9177 -1.8087 1.3534 25 O23 2py 0.3025 0.5208 -0.1103 -0.2204 0.4320 0.1681 -0.0745 -0.0595 0.1919 0.0375 26 O23 2py -1.5418 -1.4766 0.6055 0.5789 -1.4006 -0.4541 0.3920 0.0323 -0.6333 -0.0070 27 O23 2py -0.2802 0.6267 0.6710 -0.7677 -0.6642 1.3481 1.0493 1.5523 0.6818 2.5796 28 N1 1s 0.0543 0.0002 -0.0434 -0.0039 0.0170 -0.0008 0.0116 0.0176 -0.1263 0.9565 29 N1 2px -0.0327 0.2724 0.4547 0.8502 -0.2553 0.6836 -0.6230 -0.0752 0.1743 -0.5103 30 N1 2px -0.2050 -0.2352 -0.3259 0.4511 0.0003 0.8164 -0.9359 0.7254 1.2839 1.0091 31 N1 2py -0.1654 0.0184 0.3061 -0.4957 0.3009 -0.4037 -0.2063 0.5442 -0.6120 -0.1318 32 N1 2py 0.1146 -0.4111 0.0891 -0.3535 0.8193 -0.4706 -0.2954 0.3095 0.1659 0.5040 33 N1 2pz -0.0451 0.2054 -0.5580 0.0511 -0.5949 0.0085 0.7198 -0.5741 0.2385 0.8012 34 N1 2pz 0.0747 -0.3584 -0.1041 -0.0260 0.2657 -0.0015 0.8633 -1.0375 0.3105 -0.9068 35 N2 2py -0.0532 -0.2218 -0.2560 0.4116 0.5129 0.4353 0.3950 0.3010 -0.4597 0.4024 36 N2 2py 0.2382 0.0103 0.3146 0.2286 0.4900 0.4658 0.6138 -0.5154 -1.0379 -0.6618 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0737 -0.0027 0.0619 -0.1102 1.7326 0.3049 2 FE 2py -0.0186 -0.0009 0.0101 -0.0229 1.1806 0.2219 3 FE 2py 0.1085 -0.0007 0.0613 -0.0996 -0.6835 -0.1494 4 FE 2py -0.3941 -0.0236 0.4084 0.5782 0.0172 1.4671 5 FE 2py -0.3252 0.0074 -0.3320 0.3046 0.7374 -3.7492 6 FE 3d2- -0.0377 0.0001 -0.0011 -0.0020 -0.0006 0.0007 7 FE 3d2- 0.2040 0.0016 -0.0450 0.0282 0.0267 -0.0158 8 FE 3d2- 0.0214 -0.0319 1.2699 -1.0649 -0.4280 1.0020 9 FE 3d1- -0.0180 0.0002 0.0048 0.0038 -0.0046 -0.0062 10 FE 3d1- 0.1331 0.0005 -0.0568 -0.0428 0.0504 0.0171 11 FE 3d1- -0.6462 0.0027 0.1011 -0.1483 -0.1110 0.4275 12 FE 4f3- 0.0000 0.0384 0.0000 0.0007 -0.0015 -0.0004 13 FE 4f2- 0.0156 0.0012 -0.0129 0.0043 -0.0033 0.0069 14 FE 4f1- -0.0156 -0.0002 0.0005 -0.0028 -0.0034 0.0042 15 H2 1s -0.3810 0.0316 -0.6460 -0.2378 -0.0300 -0.0623 16 H2 1s 1.5617 -0.1623 3.6719 1.1182 -0.4893 1.5073 17 O1 2py 0.0066 -0.0078 -0.0174 0.0119 -0.0047 0.0282 18 O1 2py -0.0688 -0.0190 0.0508 -0.0629 0.0274 -0.1981 19 O1 2py 0.3122 0.4086 -0.2510 0.4933 -0.1668 0.9917 20 O23 1s -0.0128 0.0090 -0.4246 0.3414 0.1200 -0.2246 21 O23 1s -0.2258 0.0507 -1.7360 0.9011 0.5066 -0.8420 22 O23 2px 0.0025 -0.0153 0.0011 -0.0171 0.0329 -0.0285 23 O23 2px 0.0482 -0.0327 0.1519 0.1573 -0.1315 0.2661 24 O23 2px 0.5248 0.5911 2.4447 -0.1576 -0.4478 1.5423 25 O23 2py 0.0176 0.0100 -0.0315 -0.0055 0.0477 0.0078 26 O23 2py -0.0541 0.0001 0.3693 0.1470 -0.1726 0.0613 27 O23 2py 1.5320 -0.5464 3.6451 0.7033 -1.1140 4.6729 28 N1 1s 1.4477 0.0253 -1.1647 0.1407 0.0209 -0.2744 29 N1 2px 0.6354 1.0147 0.0502 -0.1172 -0.0314 0.0447 30 N1 2px -0.8544 -1.7812 -0.3162 0.4908 0.1578 -0.0100 31 N1 2py 0.1813 -0.5796 -0.1709 0.7704 0.0756 -0.1011 32 N1 2py -0.0235 1.0257 0.1463 -1.6909 -0.3224 1.1198 33 N1 2pz -0.3591 -0.0020 -0.1885 -0.7305 0.0332 -0.2134 34 N1 2pz 0.8682 -0.0021 0.3352 1.5271 -0.1524 1.2159 35 N2 2py -0.4576 0.5793 -0.0685 0.4930 0.0669 -0.0935 36 N2 2py 0.7260 -1.0193 0.2397 -1.2825 -0.3018 0.5792 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9968 1.9904 1.9892 1.9856 1.9854 1.9732 1.9721 1.6237 0.9953 0.7772 1 FE 1s -0.5926 0.0283 -0.0786 -0.0903 -0.1025 -0.0969 0.0031 0.0005 -0.0002 0.0075 2 FE 1s -1.0472 0.0525 -0.1476 -0.1751 -0.1996 -0.1948 0.0064 0.0012 -0.0001 0.0130 3 FE 1s -0.6838 0.0424 -0.1202 -0.1385 -0.1569 -0.1674 0.0050 0.0001 -0.0017 0.0324 4 FE 1s -0.0338 0.0335 -0.0927 -0.0795 -0.0843 0.5260 -0.0150 -0.0003 0.0067 -0.1725 5 FE 1s -0.0375 -0.1616 0.4564 0.4413 0.4649 -0.9148 0.0452 0.0021 -0.0024 0.1096 6 FE 1s 0.0168 0.0172 -0.0542 -0.0716 -0.0828 0.0170 0.0007 0.0002 0.0003 -0.0090 7 FE 2px -0.0003 -0.1239 -0.0495 -0.0582 0.0576 -0.0018 -0.0296 -0.0002 0.0023 0.0001 8 FE 2px -0.0020 -0.8191 -0.3261 -0.3914 0.3861 -0.0120 -0.2036 -0.0013 0.0166 0.0009 9 FE 2px -0.0011 -0.4248 -0.1675 -0.2198 0.2132 -0.0051 -0.0794 -0.0031 -0.0089 -0.0004 10 FE 2px 0.0002 -0.0201 -0.0090 -0.0039 0.0014 0.0088 0.2085 -0.0025 -0.0847 -0.0044 11 FE 2px -0.0003 -0.1601 -0.0972 0.3090 -0.2406 -0.0005 -0.0631 0.0234 0.0964 0.0043 12 FE 2pz -0.0027 -0.0575 0.1174 -0.0486 -0.0719 0.0248 -0.0001 0.0000 0.0000 0.0005 13 FE 2pz -0.0172 -0.3804 0.7757 -0.3255 -0.4804 0.1697 -0.0008 0.0001 -0.0001 0.0028 14 FE 2pz -0.0016 -0.1914 0.3799 -0.2067 -0.2922 0.1014 -0.0012 0.0001 0.0005 -0.0071 15 FE 2pz -0.0660 -0.1026 0.3110 0.3634 0.4170 -0.3754 0.0082 -0.0008 -0.0073 0.1519 16 FE 2pz -0.0402 -0.0245 0.0822 0.1232 0.1475 0.0895 -0.0068 -0.0007 -0.0007 0.0057 17 FE 3d0 0.0014 -0.0068 0.0183 0.0083 0.0087 -0.1208 0.0056 -0.0012 0.0627 -1.2654 18 FE 3d0 0.0023 -0.0020 0.0037 -0.0076 -0.0095 -0.0432 0.0027 -0.0004 0.0181 -0.3755 19 FE 3d0 0.0552 0.0840 -0.2539 -0.2980 -0.3370 0.2750 -0.0083 -0.0002 0.0028 -0.0804 20 FE 3d1+ 0.0000 -0.0213 -0.0133 0.0533 -0.0416 -0.0023 -0.1011 -0.8817 -0.9013 -0.0437 21 FE 3d1+ -0.0014 -0.0347 -0.0226 0.0732 -0.0598 -0.0040 -0.0754 -0.2915 -0.2209 -0.0110 22 FE 3d1+ 0.0003 -0.1491 -0.0919 0.2966 -0.2306 -0.0047 -0.1447 0.0334 0.1852 0.0087 23 FE 3d2+ 0.0001 0.0064 0.0054 -0.0337 0.0276 0.0037 0.1180 -0.8595 0.9102 0.0460 24 FE 3d2+ -0.0006 0.0198 0.0124 -0.0514 0.0394 0.0016 0.0778 -0.2818 0.2219 0.0115 25 FE 3d2+ 0.0005 -0.0190 -0.0115 0.0296 -0.0243 0.0011 0.0486 -0.0033 -0.0249 -0.0014 26 FE 4f0 0.0001 -0.0005 -0.0007 0.0003 -0.0010 0.0038 -0.0005 0.0001 0.0002 -0.0009 27 FE 4f1+ 0.0001 -0.0007 -0.0027 -0.0002 0.0011 -0.0002 -0.0012 0.0001 0.0001 0.0000 28 FE 4f2+ -0.0001 0.0001 0.0010 -0.0006 0.0012 -0.0002 -0.0026 -0.0001 0.0008 0.0002 29 FE 4f3+ -0.0001 -0.0007 0.0001 -0.0008 -0.0005 0.0035 -0.0001 0.0000 0.0000 -0.0006 30 O1 2pz -0.0200 -0.0549 -0.0533 0.0449 0.0038 0.3342 0.4484 0.0149 -0.1015 -0.0621 31 O1 2pz -0.0158 -0.0592 -0.0520 0.0635 -0.0171 0.2719 0.3620 0.0130 -0.0943 -0.0498 32 O1 2pz 0.0332 0.1214 -0.1268 -0.3228 -0.0985 0.2174 0.0821 -0.0148 -0.0663 -0.0467 33 O23 2pz -0.0391 0.0835 -0.0075 -0.0007 0.0624 0.6218 -0.4800 -0.0153 0.1102 -0.1103 34 O23 2pz -0.0306 0.0821 0.0030 -0.0271 0.0717 0.5072 -0.3884 -0.0137 0.1017 -0.0869 35 O23 2pz 0.0668 0.0482 -0.3752 -0.2344 -0.5221 0.4303 -0.1082 0.0146 0.0717 -0.0846 36 N1 1s -0.0218 -0.0671 0.0476 0.1638 0.0330 -0.0297 -0.0203 0.0036 0.0194 0.0094 37 N1 2px 0.0478 0.1575 -0.1164 -0.3997 -0.0854 0.0764 0.0581 -0.0231 -0.0563 -0.0205 38 N1 2px 0.0474 0.2569 -0.0592 -0.5799 0.0535 0.0996 0.0555 -0.0257 -0.1408 -0.0338 39 N1 2py 0.0828 0.2832 -0.1951 -0.7065 -0.1362 0.1317 0.0782 -0.0076 -0.0975 -0.0355 40 N1 2py 0.0821 0.2679 -0.2085 -0.6793 -0.1588 0.1719 0.0962 -0.0296 -0.1238 -0.0531 41 N1 2pz 0.0668 0.2298 -0.1532 -0.5730 -0.1043 0.0937 0.0662 -0.0200 -0.0781 -0.0416 42 N1 2pz 0.0757 0.2723 -0.1756 -0.6697 -0.1028 0.1551 0.0938 -0.0278 -0.1374 -0.0358 43 N2 1s -0.0107 0.0303 0.0622 -0.0375 0.1091 -0.0140 0.0221 -0.0037 -0.0200 0.0034 44 N2 2px -0.0470 0.1486 0.3017 -0.1889 0.5424 -0.0725 0.1053 -0.0186 -0.1153 0.0128 45 N2 2px -0.0465 0.1823 0.3240 -0.2529 0.5918 -0.0956 0.1221 -0.0385 -0.1810 0.0188 46 N2 2pz 0.0329 -0.1088 -0.2118 0.1407 -0.3837 0.0444 -0.0713 0.0203 0.0808 -0.0155 47 N2 2pz 0.0373 -0.1301 -0.2489 0.1779 -0.4487 0.0735 -0.1030 0.0283 0.1395 -0.0082 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0228 0.0178 0.0118 0.0097 0.0070 0.0050 0.0048 0.0040 0.0035 0.0033 1 FE 1s 0.2128 -0.0010 -0.0082 -0.1371 0.0006 0.3671 -0.1179 -0.1080 0.0191 0.1305 2 FE 1s 0.5832 -0.0038 -0.0286 -0.4162 -0.0024 1.2908 -0.4216 -0.4434 0.0703 0.4838 3 FE 1s 0.1590 0.0031 0.0106 -0.0308 0.0144 -0.4279 0.1636 0.3740 -0.0280 -0.1829 4 FE 1s -1.9741 0.0035 0.0662 1.6421 -0.0465 -3.7360 1.1042 0.2855 -0.2594 -2.0924 5 FE 1s 3.5760 -0.0246 -0.0166 -5.0920 -0.0097 -4.1651 1.1117 -3.0127 0.5501 6.2253 6 FE 1s 0.0676 -0.0011 0.0049 -0.2210 -0.0009 -0.5649 0.1566 -0.2149 0.0027 0.1139 7 FE 2px 0.0002 -0.0417 0.0292 -0.0022 -0.0472 -0.0334 -0.1095 0.0029 0.0539 -0.0070 8 FE 2px 0.0015 -0.3451 0.2534 -0.0195 -0.4318 -0.3237 -1.0677 0.0287 0.5586 -0.0732 9 FE 2px 0.0000 0.1088 -0.1274 0.0162 0.3470 0.3090 1.0181 -0.0254 -0.6272 0.0824 10 FE 2px -0.0083 0.8889 -0.6651 0.0485 1.1760 0.4043 1.2390 -0.0310 -1.1897 0.1162 11 FE 2px -0.0002 -0.0407 -0.1307 0.0022 -0.1333 0.1859 0.6400 -0.0267 0.3302 -0.0372 12 FE 2pz -0.0030 -0.0007 0.0001 -0.0804 0.0013 -0.0916 0.0256 -0.0587 -0.0010 0.0216 13 FE 2pz -0.0279 -0.0057 0.0009 -0.7018 0.0112 -0.8860 0.2485 -0.5952 -0.0096 0.2301 14 FE 2pz -0.0470 0.0038 -0.0013 0.4828 -0.0082 0.7969 -0.2244 0.5290 0.0049 -0.2725 15 FE 2pz 0.5039 0.0135 -0.0262 1.3104 0.0160 3.1631 -0.8750 1.4544 -0.0748 -1.2096 16 FE 2pz -0.6201 0.0059 -0.0028 1.1364 0.0030 1.3702 -0.3701 0.8073 -0.0820 -1.0315 17 FE 3d0 -0.1478 -0.0021 -0.0061 -0.3717 0.0112 0.0847 -0.0004 0.7247 0.0210 0.1114 18 FE 3d0 0.0705 0.0020 0.0122 0.5881 -0.0235 -0.3278 0.0362 -1.8258 -0.0542 -0.2760 19 FE 3d0 -0.6073 -0.0002 0.0205 0.3248 -0.0087 -0.9335 0.2534 -0.2293 -0.0299 -0.2474 20 FE 3d1+ 0.0018 -0.1180 -0.5811 -0.0053 -0.5644 0.0428 0.1514 -0.0012 -0.1389 0.0075 21 FE 3d1+ -0.0036 0.2353 1.0671 0.0117 1.2488 -0.1817 -0.6174 0.0136 0.2453 -0.0106 22 FE 3d1+ 0.0047 -0.3412 0.3281 -0.0216 -0.5315 -0.0374 -0.1015 -0.0031 0.2839 -0.0317 23 FE 3d2+ 0.0009 -0.2531 -0.5801 0.0165 0.4442 -0.0922 -0.2734 0.0059 0.1149 -0.0114 24 FE 3d2+ -0.0009 0.2676 0.9885 -0.0290 -0.9299 0.2570 0.8006 -0.0209 -0.2044 0.0200 25 FE 3d2+ 0.0011 0.2325 0.0668 0.0031 0.0799 0.0445 0.1026 -0.0033 -0.0708 0.0025 26 FE 4f0 -0.0058 -0.0015 0.0012 0.0018 -0.0013 -0.0181 -0.0060 -0.1161 0.0035 -0.0292 27 FE 4f1+ -0.0005 -0.0059 0.0053 -0.0051 0.0114 -0.0048 0.0400 -0.0113 -0.0023 0.0052 28 FE 4f2+ 0.0001 0.0009 -0.0064 0.0050 0.0170 0.0301 0.0458 0.0103 -0.0384 0.0020 29 FE 4f3+ -0.0032 0.0028 -0.0031 0.0031 0.0064 0.0641 0.0010 -0.0282 -0.0178 -0.0188 30 O1 2pz 0.4455 -0.6612 0.1931 0.1875 0.1986 -0.1145 0.3172 0.1973 -0.0267 0.0151 31 O1 2pz -0.1531 0.3770 -0.1069 -0.2052 -0.0602 0.2447 -0.7999 -0.3349 0.1887 -0.0028 32 O1 2pz -0.5369 0.1359 0.0343 0.3408 -0.1118 0.1286 -0.8352 0.0471 0.1624 -0.6283 33 O23 2pz 0.8851 0.6692 -0.1791 0.3503 -0.2091 -0.4691 -0.1260 0.4187 0.0291 0.0160 34 O23 2pz -0.3016 -0.3793 0.0864 -0.3839 0.0769 1.1069 0.3675 -0.7273 -0.1777 0.0519 35 O23 2pz -1.0750 -0.1365 -0.0283 0.7058 0.1166 0.9358 0.5138 0.0233 -0.3202 -1.1994 36 N1 1s 0.0881 -0.0288 0.0199 -0.1551 -0.0206 -0.0386 -0.0829 -0.0148 -0.2282 -0.2567 37 N1 2px -0.1920 0.1180 0.0296 0.2756 0.1011 0.0387 0.1360 0.0575 0.3736 0.3805 38 N1 2px -0.2338 0.0145 0.0057 0.2835 0.3932 -0.0639 -0.2649 0.1740 -0.6639 -0.9044 39 N1 2py -0.3318 0.0791 -0.1227 0.4789 0.1598 0.0568 0.2141 0.1013 0.6256 0.6603 40 N1 2py -0.4022 0.1823 0.0605 0.4836 0.4117 -0.0851 -0.3798 0.2935 -1.0509 -1.5791 41 N1 2pz -0.2444 0.0890 -0.0146 0.4730 0.1299 0.0359 0.1920 -0.0463 0.5104 0.5579 42 N1 2pz -0.3230 0.1604 -0.0282 0.2432 0.4790 0.1006 -0.3113 0.1713 -0.9387 -1.3205 43 N2 1s 0.0438 0.0288 -0.0206 -0.0770 0.0290 0.0143 0.0922 -0.0165 0.1849 -0.1588 44 N2 2px 0.1907 0.1286 -0.0947 -0.2711 0.2208 0.0606 0.2615 -0.0863 0.5958 -0.4753 45 N2 2px 0.2304 0.1594 0.0400 -0.2602 0.5447 -0.1265 -0.4754 -0.1295 -0.9538 1.0738 46 N2 2pz -0.1213 -0.0889 0.0185 0.2336 -0.1551 -0.0566 -0.1975 -0.0031 -0.4162 0.3444 47 N2 2pz -0.1580 -0.1585 0.0297 0.1023 -0.4673 0.1501 0.2560 0.0571 0.7257 -0.7847 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.0055 -0.0861 0.3527 -0.0592 0.2899 -0.0385 0.6861 0.0035 -0.0094 -0.0230 2 FE 1s 0.0374 -0.3582 1.5184 -0.2709 1.2883 -0.1733 3.4558 0.0168 -0.0468 -0.1014 3 FE 1s -0.0885 0.2688 -1.3495 0.3000 -1.2576 0.1758 -4.3795 -0.0253 0.0539 -0.0380 4 FE 1s 0.3406 0.3333 -0.1113 -0.3033 0.7948 -0.1356 7.7350 -0.0165 -0.0931 -0.9351 5 FE 1s 1.1494 2.4792 -5.7552 -0.2121 -2.6788 0.1977 9.7699 0.2652 -0.0515 1.5526 6 FE 1s 0.1086 0.2135 -0.4646 -0.0187 -0.1141 0.0040 1.1595 -0.0196 -0.0186 -0.7825 7 FE 2px -0.0132 -0.0031 -0.0026 -0.0203 0.0079 0.0853 0.0001 -0.0063 -0.0083 0.0002 8 FE 2px -0.1640 -0.0234 -0.0219 -0.2299 0.0974 1.1174 -0.0013 -0.0474 -0.1710 0.0020 9 FE 2px 0.2190 0.0466 0.0335 0.3446 -0.1442 -1.6373 0.0024 0.1638 0.3713 -0.0084 10 FE 2px -0.3571 -0.2489 -0.1251 -0.8983 0.3293 3.5170 -0.0148 -1.8557 -2.3884 0.1015 11 FE 2px 0.0235 -0.0577 -0.0037 -0.0728 0.0395 0.4826 -0.0123 0.1767 -0.2072 -0.0061 12 FE 2pz -0.0184 -0.0358 0.0775 0.0019 0.0383 -0.0043 -0.0360 -0.0003 0.0000 -0.0012 13 FE 2pz -0.2185 -0.4279 0.9115 0.0156 0.4728 -0.0525 -0.5978 -0.0040 0.0044 0.0490 14 FE 2pz 0.3060 0.6030 -1.2822 -0.0373 -0.6746 0.0700 1.1386 0.0095 -0.0085 -0.0189 15 FE 2pz -0.8751 -1.6327 3.3572 0.3302 1.5261 -0.1102 -7.3360 -0.0849 0.0492 -0.8036 16 FE 2pz -0.3415 -0.6848 1.5089 0.0788 0.5868 -0.0332 -3.0978 -0.0316 0.0317 0.5321 17 FE 3d0 -0.0138 -0.0392 0.0996 0.0194 0.1469 -0.0082 -0.2041 -0.0105 -0.0014 -0.2095 18 FE 3d0 0.0907 0.1946 -0.4296 -0.0823 -0.4803 0.0267 1.0672 0.0441 0.0023 0.8481 19 FE 3d0 0.2204 0.3536 -0.6423 -0.0641 0.0050 -0.0063 1.6220 -0.1148 -0.0403 -2.5083 20 FE 3d1+ -0.0093 0.0048 0.0026 -0.0246 0.0134 0.1691 0.0029 -0.1329 0.1336 0.0023 21 FE 3d1+ 0.0426 -0.0005 -0.0045 0.1164 -0.0570 -0.6802 -0.0146 0.6047 -0.4688 -0.0137 22 FE 3d1+ 0.2149 0.1385 0.1277 0.3293 -0.0531 -0.2700 0.0695 -0.1474 4.4241 -0.0488 23 FE 3d2+ -0.0023 0.0146 0.0028 0.0282 -0.0137 -0.1497 0.0006 -0.1374 0.1264 0.0054 24 FE 3d2+ 0.0027 -0.0536 -0.0142 -0.1042 0.0471 0.5332 -0.0022 0.4579 -0.5493 -0.0168 25 FE 3d2+ -0.0823 0.0216 0.0068 -0.0768 0.0233 0.1174 0.0316 -2.5571 1.7178 0.0859 26 FE 4f0 0.4128 0.4844 -0.4733 -0.1214 1.1361 -0.0758 -0.2074 -0.0007 0.0001 0.0613 27 FE 4f1+ -0.2019 1.0843 0.4882 0.7019 -0.0992 0.1745 0.0038 -0.0278 -0.0905 0.0006 28 FE 4f2+ -1.1028 0.3764 -0.1172 -0.7324 0.1002 -0.2151 -0.0062 0.1324 0.0905 -0.0064 29 FE 4f3+ -0.7055 -0.4873 -0.4871 0.9253 0.3748 0.0663 0.0943 0.0059 0.0036 0.0960 30 O1 2pz -0.0275 -0.0442 0.0549 -0.0544 0.0753 0.1193 0.0052 -0.2567 -0.1603 0.2010 31 O1 2pz 0.0796 0.0714 -0.0581 0.2421 -0.1847 -0.6357 -0.3826 0.8436 0.6233 -0.5934 32 O1 2pz -0.0607 -0.0298 0.2605 0.0641 0.0302 -0.9420 -0.6587 0.3114 -1.0712 -0.2412 33 O23 2pz 0.0061 -0.0264 0.1469 0.0484 0.1071 -0.1335 0.0020 0.2821 0.1669 0.3670 34 O23 2pz -0.1257 -0.0374 -0.2322 -0.1541 -0.1670 0.6740 -0.7463 -0.9230 -0.6317 -1.0706 35 O23 2pz 0.0332 -0.2137 0.5845 -0.1597 0.2742 0.9123 -1.2933 -0.3866 1.0814 -0.4689 36 N1 1s 0.0099 0.0171 -0.0275 -0.0049 -0.0174 -0.0252 0.0624 0.0016 0.0012 -0.0084 37 N1 2px -0.0266 -0.0380 0.0785 -0.0309 0.0748 0.1366 -0.0123 -0.7184 -0.0530 0.3135 38 N1 2px -0.0587 -0.1391 0.3179 -0.0383 0.2372 -0.0767 -0.0094 0.0998 -1.2848 -0.3942 39 N1 2py -0.0178 -0.0630 0.1384 -0.0076 0.1127 0.0818 -0.0295 0.5588 -0.1431 0.4561 40 N1 2py -0.0779 -0.2070 0.5900 -0.0600 0.4339 0.1289 0.0379 -0.7454 0.5344 -0.6899 41 N1 2pz -0.0275 -0.0675 0.1433 0.0005 0.0982 0.0788 -0.1197 0.0561 0.4706 -0.5533 42 N1 2pz -0.1260 -0.2126 0.5038 -0.1122 0.2341 0.2483 -0.1029 0.0588 -0.6527 0.2726 43 N2 1s 0.0072 0.0078 -0.0111 -0.0032 -0.0050 0.0233 0.0314 0.0012 -0.0034 -0.0041 44 N2 2px 0.0081 0.0207 -0.0796 -0.0216 -0.0490 0.1515 0.0179 0.0921 -0.1611 -0.2788 45 N2 2px 0.0185 0.1133 -0.3496 -0.0409 -0.2261 0.1631 -0.0096 -0.5324 -0.1598 0.4391 46 N2 2pz -0.0177 -0.0277 0.0659 0.0082 0.0388 -0.0896 -0.0651 -0.0868 -0.4783 -0.2612 47 N2 2pz 0.0102 -0.0861 0.2792 0.0807 0.0762 -0.2972 -0.0372 -0.0360 0.6491 0.1278 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0065 -0.0013 -0.0886 0.0033 0.1240 0.0001 -0.0001 -0.0155 0.0006 -0.0057 2 FE 1s 0.0365 -0.0061 -0.5771 0.0242 0.9387 0.0382 0.0050 0.2592 -0.0019 0.0420 3 FE 1s -0.0502 0.0058 1.0496 -0.0402 -1.4128 0.0727 -0.0087 -0.5003 0.0043 -0.1030 4 FE 1s 0.1066 -0.0011 -1.8610 0.0938 4.1536 -1.8193 0.0202 1.5431 0.0148 -1.0954 5 FE 1s -0.2944 -0.0344 7.3432 -0.7910 -36.8532 -1.7610 -0.1196 -12.7680 0.0129 4.2398 6 FE 1s -0.0067 0.0045 -0.0957 -0.0361 -1.5581 -1.5791 -0.0068 -0.5814 -0.0047 0.5663 7 FE 2px -0.0136 -0.0031 -0.0005 -0.0165 0.0004 -0.0004 -0.0225 0.0001 0.0504 -0.0002 8 FE 2px 0.3543 -0.0425 0.0046 0.2152 -0.0087 -0.0019 0.0253 -0.0008 0.0059 0.0008 9 FE 2px -0.6737 0.1266 -0.0090 -0.4955 0.0189 0.0055 -0.0996 0.0021 0.0509 -0.0016 10 FE 2px 3.0606 -0.9095 0.0396 2.8978 -0.1052 -0.0413 0.9866 -0.0164 -0.3082 0.0030 11 FE 2px 1.7450 0.3944 0.0231 0.9329 -0.0351 -0.0140 -0.5990 0.0015 -0.7443 -0.0077 12 FE 2pz -0.0007 0.0000 -0.0047 -0.0009 -0.0433 -0.0584 -0.0004 -0.0212 -0.0002 0.0992 13 FE 2pz -0.0028 -0.0014 0.1227 0.0036 0.1943 0.1672 -0.0003 -0.0192 0.0003 0.0195 14 FE 2pz 0.0054 0.0022 -0.3347 -0.0059 -0.4170 -0.4559 0.0007 0.0325 -0.0006 0.0812 15 FE 2pz -0.0453 -0.0147 3.1733 0.0108 1.7031 5.5160 -0.0057 -0.3013 -0.0283 0.4691 16 FE 2pz 0.0637 0.0009 -0.8939 0.1817 8.3712 2.7749 0.0204 2.5773 0.0123 -1.4245 17 FE 3d0 -0.0015 0.0008 0.0184 -0.0002 0.0596 -0.1027 -0.0004 -0.0174 -0.0002 -0.0078 18 FE 3d0 0.0071 -0.0031 -0.2560 0.0016 -0.3703 0.4428 0.0015 0.0668 -0.0008 0.1218 19 FE 3d0 0.0465 0.0245 -1.1200 0.0578 4.8992 -7.5068 0.0102 1.5722 0.0733 -3.9412 20 FE 3d1+ -0.1011 0.0177 0.0000 0.0399 -0.0004 -0.0006 -0.0245 0.0002 -0.0078 0.0002 21 FE 3d1+ 0.4916 -0.0715 -0.0014 -0.3204 0.0051 0.0031 0.1174 -0.0009 0.1294 0.0011 22 FE 3d1+ -2.0352 3.3185 0.0092 0.1557 0.0139 0.0124 -1.0401 0.0115 -1.9367 -0.0535 23 FE 3d2+ 0.0970 0.0796 0.0013 0.0593 -0.0025 -0.0001 0.0187 -0.0002 0.0017 -0.0003 24 FE 3d2+ -0.4313 -0.4538 -0.0067 -0.2891 0.0110 0.0006 -0.0994 0.0010 0.0363 0.0026 25 FE 3d2+ 0.8927 2.3316 0.0502 3.3676 -0.0925 -0.0245 0.5402 -0.0122 -2.6123 -0.0567 26 FE 4f0 0.0003 -0.0007 -0.0235 0.0018 0.0008 0.0446 0.0012 -0.0040 0.0006 0.0070 27 FE 4f1+ 0.0129 -0.0267 0.0013 0.0266 -0.0007 0.0003 0.0169 -0.0008 -0.0183 -0.0009 28 FE 4f2+ 0.0151 0.0593 -0.0016 -0.0635 0.0009 -0.0017 -0.0183 0.0006 -0.0121 0.0001 29 FE 4f3+ -0.0019 0.0017 -0.0662 -0.0002 -0.0100 -0.0248 -0.0009 0.0005 -0.0007 -0.0139 30 O1 2pz -0.2020 -0.1631 -0.2030 0.1696 0.0580 -0.0429 0.0224 0.0209 -0.0359 0.0229 31 O1 2pz 0.4653 0.6113 0.7734 -0.7471 -0.2482 0.1625 -0.1380 -0.1418 0.1974 -0.1919 32 O1 2pz -2.2063 -1.9834 -1.9149 -1.0090 4.2710 -2.4894 -0.0922 1.5584 0.7541 -0.7878 33 O23 2pz 0.2048 0.1646 -0.4059 -0.1568 0.1259 -0.0812 -0.0212 0.0433 0.0347 0.0470 34 O23 2pz -0.4863 -0.6160 1.5537 0.6969 -0.5466 0.3023 0.1306 -0.2922 -0.1861 -0.3840 35 O23 2pz 2.3052 2.0242 -3.7330 1.2802 8.3998 -5.0236 0.1381 3.1060 -0.7349 -1.6651 36 N1 1s -0.0757 0.0256 0.0261 -0.0773 -0.3954 -0.2229 1.1764 1.5778 0.1066 0.0937 37 N1 2px 0.1269 0.3443 0.3319 -1.2059 0.0300 -0.0780 -0.0457 0.1062 -0.8263 0.2500 38 N1 2px 0.8678 -0.6997 0.0918 -1.4615 1.1614 -0.6189 0.3174 0.1854 2.6541 -0.9044 39 N1 2py -0.3257 0.3722 0.6146 0.6224 0.0192 -0.1448 0.0998 0.1858 0.7171 0.4458 40 N1 2py -0.2493 0.9770 0.2077 1.4603 1.9316 -1.0899 0.1040 0.3125 -2.1379 -1.6468 41 N1 2pz 0.1502 -0.5863 -0.7337 -0.0080 -0.4689 0.4224 0.2265 0.1759 -0.3404 -0.8434 42 N1 2pz 0.3099 -1.1404 -1.1910 -0.1030 0.2319 1.4244 -0.0307 0.0959 1.0036 3.0249 43 N2 1s 0.0709 -0.0261 0.0144 0.0645 -0.2009 -0.1132 -1.1524 0.8059 -0.1111 0.0436 44 N2 2px -0.2121 0.5013 -0.3470 -0.0537 -0.0093 0.0868 0.0590 -0.1071 0.2223 -0.2375 45 N2 2px 0.1956 0.4918 -0.1017 0.4929 -1.1531 0.6169 0.2463 -0.1870 -0.5669 0.8965 46 N2 2pz -0.1499 0.5943 -0.3638 0.0088 -0.2307 0.2150 -0.2273 0.0926 0.3664 -0.3974 47 N2 2pz -0.2986 1.1374 -0.5863 0.1501 0.1141 0.7125 0.0446 0.0452 -1.0997 1.4503 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0010 -0.0249 -0.0306 0.0020 2.4284 -0.2253 0.0917 2 FE 1s 0.0000 -0.0499 -0.0611 0.0023 2.5180 -0.2612 0.1236 3 FE 1s -0.0010 0.0755 0.0923 -0.0017 -1.6119 0.2150 -0.1176 4 FE 1s -0.0242 -0.2224 -0.2747 0.0004 1.6026 0.3782 0.9000 5 FE 1s 0.0180 -2.1211 -2.5990 0.0039 -3.2316 -12.9991 -16.1035 6 FE 1s 0.0004 -0.2064 -0.2514 0.0060 0.2928 -0.3639 -10.0862 7 FE 2px 0.2030 1.3548 -1.1043 0.1540 -0.0001 0.0002 0.0000 8 FE 2px 0.0637 0.9394 -0.7655 0.1142 -0.0002 0.0002 0.0000 9 FE 2px 0.1099 -0.5774 0.4703 -0.0865 0.0002 -0.0005 -0.0001 10 FE 2px -0.9447 0.7129 -0.5776 0.3895 -0.0009 0.0026 0.0011 11 FE 2px -0.4399 -0.1536 0.1468 5.9244 -0.0054 -0.0040 0.0042 12 FE 2pz 0.0056 1.1126 1.3654 -0.0046 0.0196 0.0451 0.0109 13 FE 2pz 0.0035 0.7678 0.9423 -0.0034 -0.0003 0.0372 0.0102 14 FE 2pz -0.0015 -0.4715 -0.5785 0.0023 0.0449 -0.0406 -0.0163 15 FE 2pz 0.0264 0.8681 1.0635 -0.0038 -0.7312 0.1818 0.2440 16 FE 2pz -0.0014 0.6065 0.7436 -0.0004 0.7528 6.6345 8.8893 17 FE 3d0 -0.0001 0.0045 0.0055 0.0000 -0.0185 0.0003 -0.0037 18 FE 3d0 0.0018 -0.0515 -0.0630 0.0005 0.1092 0.0015 0.0180 19 FE 3d0 -0.0841 -0.1154 -0.1481 -0.0036 0.5559 -0.1447 0.3237 20 FE 3d1+ -0.0041 0.0029 -0.0024 -0.0019 0.0000 0.0001 0.0000 21 FE 3d1+ 0.0332 -0.0196 0.0159 -0.0029 0.0001 -0.0006 -0.0002 22 FE 3d1+ 1.4209 -0.2660 0.2105 -1.2659 0.0015 0.0016 -0.0002 23 FE 3d2+ 0.0117 0.0010 -0.0009 -0.0071 0.0000 -0.0001 0.0000 24 FE 3d2+ -0.0913 -0.0038 0.0034 0.0355 0.0001 0.0004 -0.0001 25 FE 3d2+ 0.2601 0.1499 -0.1170 1.0621 -0.0008 0.0045 0.0018 26 FE 4f0 0.0005 0.0044 0.0061 -0.0002 -0.0050 0.0025 0.0002 27 FE 4f1+ 0.0061 0.0044 -0.0048 -0.0038 0.0000 0.0004 0.0000 28 FE 4f2+ 0.0063 -0.0032 0.0033 0.0124 0.0000 0.0000 0.0001 29 FE 4f3+ -0.0004 -0.0004 -0.0019 0.0006 0.0037 0.0034 0.0024 30 O1 2pz -0.0415 0.0073 0.0009 -0.0043 0.0070 -0.0086 0.0005 31 O1 2pz 0.3024 -0.0678 0.0858 0.0338 -0.0890 0.0664 -0.0010 32 O1 2pz -0.8899 0.0605 0.1333 -1.4611 0.3308 0.0612 0.5503 33 O23 2pz 0.0428 0.0024 0.0114 0.0045 0.0141 -0.0182 0.0009 34 O23 2pz -0.3122 0.1148 -0.0303 -0.0352 -0.1781 0.1383 -0.0014 35 O23 2pz 0.8430 0.2133 0.2005 1.4580 0.6575 0.1148 1.1038 36 N1 1s -0.1472 -0.0293 -0.0370 0.2952 0.0676 0.2760 0.0541 37 N1 2px -0.7589 0.0677 -0.0537 0.1113 0.0067 0.0396 -0.0206 38 N1 2px 1.5666 -0.1198 0.2260 -0.6569 0.0768 -0.2136 0.1225 39 N1 2py -0.0111 -0.0060 0.0017 0.0578 0.0110 0.0635 -0.0363 40 N1 2py 0.0927 0.2233 0.0565 -0.3990 0.1337 -0.3509 0.2160 41 N1 2pz 0.4454 0.0070 0.0661 0.0793 0.0106 0.1457 0.0571 42 N1 2pz -1.1528 0.1298 -0.1802 -0.5460 0.0350 -0.9778 -0.5305 43 N2 1s 0.1490 -0.0168 -0.0192 -0.2941 0.0339 0.1373 0.0272 44 N2 2px -0.4023 0.0318 -0.0230 0.1054 -0.0068 -0.0376 0.0211 45 N2 2px 0.9155 -0.0717 -0.0833 -0.6698 -0.0757 0.2065 -0.1250 46 N2 2pz -0.4665 0.0474 -0.0018 -0.0790 0.0049 0.0721 0.0289 47 N2 2pz 1.2379 -0.1890 0.1162 0.5474 0.0178 -0.4883 -0.2652 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9897 1.9854 1.9720 1.0448 0.9805 0.0174 0.0070 0.0064 0.0047 0.0035 1 FE 2py 0.1303 -0.0869 0.0302 -0.0009 -0.0021 0.0450 -0.0496 -0.0339 -0.1094 -0.0566 2 FE 2py 0.8601 -0.5829 0.2076 -0.0070 -0.0151 0.3733 -0.4531 -0.3180 -1.0689 -0.5857 3 FE 2py 0.4439 -0.3232 0.0813 0.0081 0.0058 -0.1198 0.3548 0.2433 1.0273 0.6552 4 FE 2py 0.0247 0.0002 -0.2134 0.0457 0.0722 -0.9743 1.2372 0.5367 1.2058 1.2031 5 FE 2py 0.2009 0.3850 0.0632 -0.0604 -0.0775 0.0222 -0.1077 0.2824 0.6298 -0.3169 6 FE 3d2- 0.0115 0.0436 0.1135 -0.3771 1.2145 -0.1379 -0.5535 -0.4186 0.3684 0.1265 7 FE 3d2- 0.0255 0.0626 0.0760 -0.1124 0.3061 0.0883 1.1241 0.6681 -0.9764 -0.2328 8 FE 3d2- -0.0244 -0.0392 0.0498 0.0025 -0.0295 0.2091 -0.0647 0.0267 -0.1203 -0.0575 9 FE 3d1- 0.0251 0.0656 0.1027 1.2146 0.3934 0.0074 -0.4458 0.6789 0.0228 0.1354 10 FE 3d1- 0.0437 0.0930 0.0756 0.3241 0.0881 -0.0501 1.0123 -1.4396 -0.3579 -0.2419 11 FE 3d1- 0.1871 0.3679 0.1474 -0.1281 -0.1434 0.3951 -0.5657 -0.1362 -0.0611 -0.2833 12 FE 4f3- -0.0017 0.0018 -0.0001 -0.0001 -0.0002 0.0046 -0.0100 -0.0074 -0.0280 -0.0264 13 FE 4f2- -0.0011 0.0021 -0.0030 0.0002 0.0010 0.0019 -0.0163 -0.0091 -0.0443 -0.0374 14 FE 4f1- 0.0001 -0.0001 0.0010 0.0000 -0.0002 0.0092 -0.0011 -0.0132 0.0123 -0.0156 15 O23 2pz -0.1296 -0.0541 0.7946 -0.0634 -0.1690 -1.1950 -0.3140 0.0870 -0.4757 -0.0537 16 O23 2pz -0.1360 -0.0996 0.6418 -0.0598 -0.1570 0.6834 0.0904 0.1706 1.1585 0.3338 17 O23 2pz 0.1428 0.2998 0.1585 -0.0817 -0.0914 0.2410 0.2023 0.3549 1.2855 0.3953 18 N1 1s 0.0922 0.1712 0.0373 -0.0211 -0.0276 0.0547 -0.0491 -0.0463 -0.1610 0.3431 19 N1 2px -0.2284 -0.4320 -0.0834 0.0548 0.0828 -0.1000 0.1942 0.1078 0.2232 -0.5456 20 N1 2px -0.2076 -0.3965 -0.1035 0.0774 0.1023 -0.1665 0.3868 -0.2207 -0.3762 0.8809 21 N1 2py -0.3874 -0.7364 -0.1573 0.1060 0.1378 -0.2265 0.3220 0.0832 0.4213 -0.9587 22 N1 2py -0.4855 -0.9171 -0.1789 0.1783 0.2324 -0.2081 0.8304 -0.3868 -0.7021 1.5778 23 N1 2pz -0.3238 -0.6131 -0.1208 0.0909 0.1086 -0.1560 0.2461 0.0154 0.3762 -0.7705 24 N1 2pz -0.3855 -0.7357 -0.1749 0.1525 0.1930 -0.2819 0.8019 -0.2483 -0.4780 1.3767 25 N2 2py 0.0038 0.0054 -0.0065 0.0056 -0.0027 -0.0266 -0.0070 -0.0521 0.0174 -0.0065 26 N2 2py -0.0638 -0.1161 0.0002 0.0222 0.0276 0.0421 0.0776 -0.0055 -0.0298 0.0271 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0005 0.0004 0.0003 0.0002 1 FE 2py -0.0124 0.0189 -0.0054 -0.0861 0.0098 0.0029 0.0000 0.0130 -0.0021 -0.0175 2 FE 2py -0.1523 0.2186 -0.0540 -1.1244 0.1246 0.1265 -0.0055 -0.3550 -0.0676 0.2097 3 FE 2py 0.2083 -0.3235 0.0866 1.6459 -0.3276 -0.2357 0.0124 0.6743 0.1810 -0.4845 4 FE 2py -0.3743 0.7914 -0.3114 -3.5248 2.8352 0.9796 -0.0782 -3.0723 -1.1983 2.8587 5 FE 2py 0.0195 0.0500 -0.0657 -0.4786 -0.0633 0.3569 -0.0199 -1.7392 0.2791 0.9786 6 FE 3d2- -0.0019 0.0212 -0.0193 -0.1481 -0.0262 0.1666 -0.0004 0.0997 -0.0838 -0.0721 7 FE 3d2- 0.0130 -0.0784 0.0662 0.5308 0.0120 -0.6478 0.0029 -0.4436 0.4638 0.3536 8 FE 3d2- 0.0584 -0.0940 -0.0175 0.1255 -0.9737 2.5865 0.0053 0.9676 -2.2365 -3.7168 9 FE 3d1- -0.0024 0.0273 0.0081 -0.1710 0.0268 -0.1758 0.0017 0.0988 0.0253 0.0476 10 FE 3d1- 0.0243 -0.1178 -0.0059 0.6862 -0.2111 0.6953 -0.0053 -0.4795 -0.0926 -0.3558 11 FE 3d1- 0.2792 -0.2687 0.1769 0.2502 -2.4778 -3.4857 0.0817 1.9740 3.5115 0.5302 12 FE 4f3- 0.9931 0.9919 -0.1085 0.1087 0.0056 0.0028 0.0532 0.0003 -0.0047 0.0013 13 FE 4f2- 0.9258 -0.9523 -0.4005 -0.2029 0.1605 -0.0053 -0.0005 0.0158 -0.0628 0.0606 14 FE 4f1- 0.3473 -0.1874 1.3481 -0.1255 0.0773 0.0553 -0.0013 -0.0150 -0.0326 0.0258 15 O23 2pz 0.0486 -0.0754 0.0416 0.2161 -0.5466 0.0513 0.0067 -0.3469 0.2918 -0.2744 16 O23 2pz -0.1900 0.3240 -0.1279 -1.1275 1.8772 -0.0224 -0.0268 0.8060 -1.1233 1.2145 17 O23 2pz 0.1195 0.1306 -0.0927 -1.6229 -0.7411 -1.4927 -0.0091 -3.9342 3.3306 2.2761 18 N1 1s -0.0028 -0.0002 0.0006 0.0411 0.0034 -0.0154 0.0031 0.1236 0.0598 -0.1152 19 N1 2px 0.0064 0.0070 -0.0092 -0.0900 -0.3736 0.4812 -0.9849 0.3446 0.2973 0.6160 20 N1 2px 0.0470 0.0901 -0.0071 -0.1823 0.2135 -0.7607 -0.9489 0.2393 0.9255 1.5575 21 N1 2py -0.0155 0.0293 -0.0181 -0.2460 0.2339 0.1497 0.5564 0.2180 0.8167 -0.4310 22 N1 2py -0.0591 0.0467 -0.0189 -0.1663 0.9523 0.1546 0.5260 -0.5837 0.3998 0.2270 23 N1 2pz 0.0053 0.0060 -0.0059 -0.1511 -0.5888 -0.6424 0.0256 -0.2430 -0.9959 -0.0545 24 N1 2pz -0.0875 0.1465 -0.0343 -0.4834 0.6134 0.8374 -0.0101 -0.4897 -2.0049 -0.4167 25 N2 2py -0.0051 0.0155 -0.0018 -0.0438 0.4112 -0.3613 -0.5747 -0.1807 0.1314 -0.7437 26 N2 2py 0.0164 0.0239 -0.0117 0.0846 0.2507 0.7107 -0.5614 -0.4922 -0.6022 -1.2414 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0003 -0.0207 0.0523 -0.1988 1.7483 0.1542 2 FE 2py 0.0002 0.0255 0.0062 -0.0608 1.2121 0.1139 3 FE 2py -0.0014 -0.0982 0.0521 -0.1118 -0.7448 -0.0852 4 FE 2py 0.0086 0.9792 -0.3076 0.9522 0.9165 0.3785 5 FE 2py 0.0314 -0.6294 -0.7149 0.4472 -0.2116 5.9212 6 FE 3d2- 0.0004 -0.0189 0.0002 0.0121 -0.0015 0.0077 7 FE 3d2- -0.0033 0.0986 -0.0369 -0.0930 0.0056 -0.0377 8 FE 3d2- 0.0029 -0.4903 2.5643 0.3064 -0.1899 -1.0550 9 FE 3d1- 0.0003 -0.0248 -0.0100 0.0034 0.0039 -0.0022 10 FE 3d1- -0.0026 0.1206 0.1320 -0.0295 -0.0257 -0.0010 11 FE 3d1- -0.0109 -1.0693 -1.8842 -1.4791 -0.3382 -1.2622 12 FE 4f3- -0.0448 0.0006 0.0011 0.0020 -0.0013 -0.0020 13 FE 4f2- -0.0008 0.0181 0.0119 0.0073 0.0047 -0.0127 14 FE 4f1- -0.0003 0.0170 -0.0178 -0.0042 0.0052 -0.0041 15 O23 2pz -0.0030 -0.0370 0.0606 -0.0728 -0.0091 0.0089 16 O23 2pz 0.0101 0.2282 -0.3393 0.5282 0.1854 -0.0653 17 O23 2pz -0.0045 0.1593 -1.2171 -1.5325 0.0675 2.5308 18 N1 1s -0.0297 2.0094 0.1563 0.2740 0.0009 0.5143 19 N1 2px -1.0942 0.0924 0.7228 0.0334 -0.0047 0.0584 20 N1 2px 1.5252 0.0948 -2.1439 -0.1678 0.1340 -0.4019 21 N1 2py 0.6274 0.0672 -0.0031 0.7872 0.0800 0.1742 22 N1 2py -0.8901 0.4368 0.1773 -1.7267 -0.0793 -1.1045 23 N1 2pz -0.0021 0.3892 -0.6087 -0.8052 -0.0644 0.1431 24 N1 2pz 0.0035 -0.0455 1.8006 2.1305 0.3764 -0.9612 25 N2 2py -0.6317 -0.0725 -0.6288 0.3629 0.0430 0.0415 26 N2 2py 0.8787 0.1785 1.9474 -0.7154 -0.1538 -0.2144 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4904 0.4806 0.9662 1.8242 3.6482 0.1252 0.0627 2px 4.2618 0.0000 0.0000 1.5239 3.6421 1.1569 2.4034 2pz 4.7707 0.0000 0.0000 1.6585 3.3145 2.4495 1.2225 3d0 1.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2713 0.0000 0.0000 1.9159 3.2427 3.5853 -0.0339 3d2- 2.1476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8116 0.4806 0.9662 6.9225 13.8475 7.3170 3.6547 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00987519 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00874135 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.69991077 0.00000000 0.00000000 -214.72227258 0.00000000 -453.09358482 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.65378177 0.00000000 0.00000000 -30.68450100 0.00000000 3.70421354 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.20801793 0.00000000 0.00000000 119.17447521 0.00000000 -238.38249315 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.16363804 0.00000000 0.00000000 -17.20971689 0.00000000 34.37335493 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00009795 -0.00011793 0.00019492 -0.00017762 -0.00000268 VJTIP 0.00000627 -0.00000774 0.00000376 -0.00000504 -0.00000275 VJTIM 0.00130362 -0.00130419 0.00129319 -0.00129493 -0.00000230 ATVX -0.00012431 0.00013892 -0.00014954 0.00014710 0.00001217 AIVX 0.00013395 -0.00013450 0.00009662 -0.00010222 -0.00000615 VJAIP -0.00000233 0.00000797 -0.00000354 -0.00000418 -0.00000207 VJAIM -0.00000300 0.00000672 -0.00000458 -0.00000346 -0.00000432 BVATP 0.00010401 -0.00010408 0.00010540 -0.00010602 -0.00000070 BVATM -0.00023189 0.00023224 -0.00023031 0.00023052 0.00000056 BJATP 0.00000502 -0.00000666 -0.00000309 0.00000509 0.00000036 BJATM 0.00000552 -0.00000682 -0.00000268 0.00000586 0.00000188 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00129482 -0.00129608 0.00130016 -0.00130491 -0.00000601 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 2517.71 3612.36 Properties 148.75 183.71 Gradients 112.15 113.78 Total time 6810.35 9455.62 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.86019798 -0.00000601 0.00000814 -0.85640748 1 2 1 -0.86019798 -0.00000601 2 0.00000814 -0.85640748 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.86019798 2 0.00000106 -0.85640748 Energies and eigenvectors: -304.86019798 -304.85640748 0.99999996 0.00028082 -0.00028082 0.99999996 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 8 22u 22 0ud 00 -0.100981 0.010197 20 2u2 22 u0d 00 -0.097681 0.009542 35 u22 22 002 00 0.083843 0.007030 42 222 2u 00d u0 0.090364 0.008166 45 222 2u 00u d0 0.056762 0.003222 60 222 u2 00d 0u -0.085919 0.007382 80 22u 20 0ud 20 0.108689 0.011813 128 2u2 20 u0d 20 0.105144 0.011055 179 u22 20 002 20 -0.090786 0.008242 245 22u du 0ud ud -0.075667 0.005725 293 2u2 du u0d ud -0.072884 0.005312 344 u22 du 002 ud 0.052085 0.002713 383 22u ud 0ud du -0.073894 0.005460 392 22u ud 0ud ud -0.059418 0.003530 431 2u2 ud u0d du -0.071154 0.005063 440 2u2 ud u0d ud -0.057654 0.003324 491 u22 ud 002 ud 0.055151 0.003042 551 22u 02 0ud 02 0.098098 0.009623 599 2u2 02 u0d 02 0.094906 0.009007 650 u22 02 002 02 -0.081275 0.006606 656 2u0 22 u2d 00 -0.104363 0.010892 709 u20 22 022 00 -0.083875 0.007035 753 20u 22 2ud 00 -0.100781 0.010157 904 uud 22 ud2 00 -0.062712 0.003933 951 u02 22 202 00 -0.078199 0.006115 1071 222 u0 00d 2u -0.092429 0.008543 1083 222 u0 00u 2d -0.051567 0.002659 1132 222 0u 00d u2 0.087720 0.007695 1135 222 0u 00u d2 0.055183 0.003045 1141 220 2u 02d u0 0.090030 0.008105 1149 220 2u 02u d0 0.056343 0.003175 1186 2ud 2u udd u0 0.069881 0.004883 1276 202 2u 20d u0 0.084004 0.007057 1284 202 2u 20u d0 0.052757 0.002783 1426 2uu 2d uud d0 -0.101335 0.010269 1474 u2u 2d 0u2 d0 -0.070793 0.005012 1519 uu2 2d u02 d0 -0.069057 0.004769 1572 220 u2 02d 0u -0.085499 0.007310 1617 2ud u2 udd 0u -0.066429 0.004413 1707 202 u2 20d 0u -0.079904 0.006385 1860 2uu d2 uud 0d 0.097751 0.009555 1908 u2u d2 0u2 0d 0.069176 0.004785 1953 uu2 d2 u02 0d 0.067556 0.004564 2263 22u 00 0ud 22 -0.105517 0.011134 2311 2u2 00 u0d 22 -0.102090 0.010422 2362 u22 00 002 22 0.087970 0.007739 2368 2u0 20 u2d 20 0.112330 0.012618 2421 u20 20 022 20 0.090751 0.008236 2465 20u 20 2ud 20 0.108435 0.011758 2616 uud 20 ud2 20 0.067938 0.004616 2663 u02 20 202 20 0.084631 0.007162 2778 2u0 du u2d ud -0.077904 0.006069 2831 u20 du 022 ud -0.052026 0.002707 2875 20u du 2ud ud -0.075511 0.005702 3161 2u0 ud u2d du -0.075997 0.005776 3170 2u0 ud u2d ud -0.061619 0.003797 3223 u20 ud 022 ud -0.055265 0.003054 3258 20u ud 2ud du -0.073757 0.005440 3267 20u ud 2ud ud -0.059291 0.003515 3465 u02 ud 202 ud -0.051425 0.002645 3569 uuu dd uu2 dd 0.068683 0.004717 3623 2u0 02 u2d 02 0.101383 0.010279 3676 u20 02 022 02 0.081317 0.006613 3720 20u 02 2ud 02 0.097911 0.009587 3871 uud 02 ud2 02 0.060778 0.003694 3918 u02 02 202 02 0.075811 0.005747 3980 u00 22 222 00 0.090113 0.008120 4141 220 u0 02d 2u -0.091962 0.008457 4152 220 u0 02u 2d -0.051401 0.002642 4186 2ud u0 udd 2u -0.071456 0.005106 4276 202 u0 20d 2u -0.085920 0.007382 4429 2uu d0 uud 2d 0.105176 0.011062 4477 u2u d0 0u2 2d 0.074867 0.005605 4522 uu2 d0 u02 2d 0.073095 0.005343 4575 220 0u 02d u2 0.087390 0.007637 4583 220 0u 02u d2 0.054767 0.002999 4620 2ud 0u udd u2 0.067839 0.004602 4710 202 0u 20d u2 0.081557 0.006652 4718 202 0u 20u d2 0.051297 0.002631 4817 200 2u 22d u0 0.096318 0.009277 4820 200 2u 22u d0 0.060227 0.003627 5136 2uu 0d uud d2 -0.098415 0.009686 5184 u2u 0d 0u2 d2 -0.068598 0.004706 5229 uu2 0d u02 d2 -0.066925 0.004479 5236 uu0 2d u22 d0 0.074125 0.005494 5281 u0u 2d 2u2 d0 0.070821 0.005016 5375 200 u2 22d 0u -0.091466 0.008366 5386 200 u2 22u 0d -0.051045 0.002606 5664 uu0 d2 u22 0d -0.072477 0.005253 5709 u0u d2 2u2 0d -0.069209 0.004790 6391 2u0 00 u2d 22 -0.109051 0.011892 6408 u20 00 022 22 -0.087948 0.007735 6416 20u 00 2ud 22 -0.105278 0.011083 6459 uud 00 ud2 22 -0.065818 0.004332 6470 u02 00 202 22 -0.082014 0.006726 6487 u00 20 222 20 -0.097457 0.009498 6528 u00 du 222 ud 0.055872 0.003122 6566 u00 ud 222 du 0.052144 0.002719 6567 u00 ud 222 ud 0.059375 0.003525 6607 u00 02 222 02 -0.087364 0.007633 6643 200 u0 22d 2u -0.098353 0.009673 6646 200 u0 22u 2d -0.054978 0.003023 6720 uu0 d0 u22 2d -0.078370 0.006142 6731 u0u d0 2u2 2d -0.074871 0.005606 6757 200 0u 22d u2 0.093492 0.008741 6760 200 0u 22u d2 0.058541 0.003427 6846 uu0 0d u22 d2 0.071843 0.005161 6857 u0u 0d 2u2 d2 0.068627 0.004710 6938 u00 00 222 22 0.094445 0.008920 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 4 22u 22 020 00 0.124269 0.015443 16 2u2 22 ud0 00 0.093282 0.008702 32 u22 22 0du 00 -0.079550 0.006328 41 222 2u 0d0 u0 -0.086606 0.007501 44 222 2u 0u0 d0 -0.054908 0.003015 59 222 u2 0d0 0u 0.084700 0.007174 76 22u 20 020 20 -0.134205 0.018011 124 2u2 20 ud0 20 -0.100860 0.010173 176 u22 20 0du 20 0.085049 0.007233 241 22u du 020 ud 0.074231 0.005510 289 2u2 du ud0 ud 0.068506 0.004693 341 u22 du 0du ud -0.062288 0.003880 379 22u ud 020 du 0.073831 0.005451 388 22u ud 020 ud 0.082490 0.006805 427 2u2 ud ud0 du 0.070233 0.004933 436 2u2 ud ud0 ud 0.054485 0.002969 479 u22 ud 0du du -0.064513 0.004162 547 22u 02 020 02 -0.119980 0.014395 595 2u2 02 ud0 02 -0.089981 0.008097 647 u22 02 0du 02 0.077148 0.005952 750 20u 22 220 00 0.126059 0.015891 801 udu 22 d2u 00 0.055857 0.003120 803 udu 22 u2d 00 0.084571 0.007152 856 02u 22 022 00 0.084458 0.007133 947 u02 22 2du 00 0.075543 0.005707 1002 0u2 22 ud2 00 0.063118 0.003984 1070 222 u0 0d0 2u 0.091534 0.008378 1082 222 u0 0u0 2d 0.050210 0.002521 1131 222 0u 0d0 u2 -0.083477 0.006968 1134 222 0u 0u0 d2 -0.053073 0.002817 1183 2ud 2u d20 u0 -0.058852 0.003464 1233 u2d 2u 02d u0 -0.059128 0.003496 1274 202 2u 2d0 u0 -0.081874 0.006703 1282 202 2u 2u0 d0 -0.051990 0.002703 1324 ud2 2u udd u0 -0.060850 0.003703 1373 022 2u 0d2 u0 0.057720 0.003332 1421 2uu 2d u20 d0 0.110579 0.012228 1471 u2u 2d 02u d0 0.087739 0.007698 1516 uu2 2d udu d0 0.076658 0.005876 1614 2ud u2 d20 0u 0.057637 0.003322 1664 u2d u2 02d 0u 0.057737 0.003334 1705 202 u2 2d0 0u 0.080177 0.006428 1755 ud2 u2 udd 0u 0.059823 0.003579 1804 022 u2 0d2 0u -0.057515 0.003308 1855 2uu d2 u20 0d -0.105533 0.011137 1905 u2u d2 02u 0d -0.084827 0.007196 1950 uu2 d2 udu 0d -0.073239 0.005364 1979 22u uu 020 dd -0.060458 0.003655 2062 2uu 2u d20 d0 0.064076 0.004106 2150 2uu u2 d20 0d -0.058573 0.003431 2259 22u 00 020 22 0.129511 0.016773 2307 2u2 00 ud0 22 0.097246 0.009457 2359 u22 00 0du 22 -0.082431 0.006795 2462 20u 20 220 20 -0.136149 0.018536 2513 udu 20 d2u 20 -0.059668 0.003560 2515 udu 20 u2d 20 -0.091135 0.008306 2568 02u 20 022 20 -0.090314 0.008157 2659 u02 20 2du 20 -0.080749 0.006520 2714 0u2 20 ud2 20 -0.067629 0.004574 2872 20u du 220 ud 0.075249 0.005662 2925 udu du u2d ud 0.053508 0.002863 2978 02u du 022 ud 0.050420 0.002542 3069 u02 du 2du ud 0.059175 0.003502 3255 20u ud 220 du 0.074966 0.005620 3264 20u ud 220 ud 0.083619 0.006992 3308 udu ud u2d du 0.053317 0.002843 3317 udu ud u2d ud 0.054014 0.002918 3361 02u ud 022 du 0.050118 0.002512 3370 02u ud 022 ud 0.055393 0.003068 3452 u02 ud 2du du 0.061402 0.003770 3568 uuu dd u2u dd -0.083606 0.006990 3717 20u 02 220 02 -0.121648 0.014798 3768 udu 02 d2u 02 -0.054187 0.002936 3770 udu 02 u2d 02 -0.081584 0.006656 3823 02u 02 022 02 -0.081684 0.006672 3914 u02 02 2du 02 -0.073237 0.005364 3969 0u2 02 ud2 02 -0.060965 0.003717 4078 00u 22 222 00 0.086686 0.007514 4183 2ud u0 d20 2u 0.062247 0.003875 4233 u2d u0 02d 2u 0.061661 0.003802 4274 202 u0 2d0 2u 0.086655 0.007509 4324 ud2 u0 udd 2u 0.064224 0.004125 4373 022 u0 0d2 2u -0.061569 0.003791 4424 2uu d0 u20 2d -0.113912 0.012976 4474 u2u d0 02u 2d -0.091035 0.008287 4519 uu2 d0 udu 2d -0.078563 0.006172 4617 2ud 0u d20 u2 -0.056719 0.003217 4667 u2d 0u 02d u2 -0.057322 0.003286 4708 202 0u 2d0 u2 -0.078867 0.006220 4716 202 0u 2u0 d2 -0.050229 0.002523 4758 ud2 0u udd u2 -0.058772 0.003454 4807 022 0u 0d2 u2 0.055696 0.003102 4955 u0d 2u 22d u0 0.060136 0.003616 5048 002 2u 2d2 u0 0.055250 0.003053 5131 2uu 0d u20 d2 0.106714 0.011388 5181 u2u 0d 02u d2 0.084829 0.007196 5226 uu2 0d udu d2 0.074151 0.005498 5280 u0u 2d 22u d0 -0.089514 0.008013 5328 0uu 2d u22 d0 -0.075030 0.005629 5513 u0d u2 22d 0u -0.058771 0.003454 5606 002 u2 2d2 0u -0.055082 0.003034 5708 u0u d2 22u 0d 0.086492 0.007481 5756 0uu d2 u22 0d 0.072211 0.005214 5864 20u uu 220 dd -0.061315 0.003760 6079 2uu u0 d20 2d -0.063261 0.004002 6167 2uu 0u d20 d2 0.061886 0.003830 6413 20u 00 220 22 0.131323 0.017246 6428 udu 00 d2u 22 0.057851 0.003347 6430 udu 00 u2d 22 0.087889 0.007724 6447 02u 00 022 22 0.087319 0.007625 6466 u02 00 2du 22 0.078238 0.006121 6485 0u2 00 ud2 22 0.065303 0.004264 6513 00u 20 222 20 -0.092701 0.008593 6554 00u du 222 ud 0.051715 0.002674 6592 00u ud 222 du 0.051468 0.002649 6593 00u ud 222 ud 0.056836 0.003230 6633 00u 02 222 02 -0.083801 0.007023 6679 u0d u0 22d 2u -0.062759 0.003939 6704 002 u0 2d2 2u -0.058972 0.003478 6730 u0u d0 22u 2d 0.092820 0.008615 6744 0uu d0 u22 2d 0.077172 0.005956 6793 u0d 0u 22d u2 0.058275 0.003396 6818 002 0u 2d2 u2 0.053281 0.002839 6856 u0u 0d 22u d2 -0.086509 0.007484 6870 0uu 0d u22 d2 -0.072538 0.005262 6940 00u 00 222 22 0.089586 0.008026 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 216.88 14.00 759.06 6.00 325.31 11 JOBMIX 378.89 0.00 0.00 32.00 352.82 15 JOBIPH 378.89 36.00 628.58 0.00 0.00 16 MOLONE 762.45 12.00 592.06 51.00 1704.34 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 6085.00 1557520.84 0.00 0.00 50 LUSCR1 151794.52 21129.0011983353.55 10236.00 5577795.06 60 LUSCR2 15009.02 6784.00 407971.00 252.00 12534.34 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 54974.85 22288.00 296525.47 17568.00 219960.16 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 56405.0014249303.27 28177.00 5814512.63 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 76 528.03 0.08 TR2NSB 76 135.73 0.02 SIGMA1 36578 118.21 0.02 DENS4 2 80.66 0.01 CNTRCT 1548 434.74 0.06 SBDIAG 2 1783.03 0.26 PCG 2 254.88 0.04 RESDIA 20 74.87 0.01 SIGMA 22 2833.40 0.42 DIADNS 104 159.79 0.02 TRDNS2O 2 75.88 0.01 MKTG3 2 174.46 0.03 - - - - - - - - - - - - - - - - - - - - - - - - Total 6810.48 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Tue Feb 4 14:02:12 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Tue Feb 4 14:02:12 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fer/C2V/12+/molcas Retour dans le repertoire de depart Debut de creation de variables Project=12- Taches=automolcas CurrDir=/home/yannick/calculs/C2V/12/12- WorkDir=/work1/yannick/Fer/C2V/12-/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fer/C2V/12-/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 12-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fer/C2V/12-/molcas/12-.returncode --- Start Module: automolcas at Tue Feb 4 12:01:24 CET 2003 Input File: /home/yannick/calculs/C2V/12/12-/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 12-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fer/C2V/12-/molcas/12-.OneInt Making symbolic link RELAX /work1/yannick/Fer/C2V/12-/molcas/12-.Relax Making symbolic link ONEREL /work1/yannick/Fer/C2V/12-/molcas/12-.OneRel Making symbolic link COMREL /work1/yannick/Fer/C2V/12-/molcas/12-.ComRel Making symbolic link BASINT /work1/yannick/Fer/C2V/12-/molcas/12-.BasInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/12-/molcas/12-.ComFile Making symbolic link SYMINFO /work1/yannick/Fer/C2V/12-/molcas/12-.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fer/C2V/12-/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fer/C2V/12-/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fer/C2V/12-/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fer/C2V/12-/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fer/C2V/12-/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fer/C2V/12-/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fer/C2V/12-/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fer/C2V/12-/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fer/C2V/12-/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fer/C2V/12-/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fer/C2V/12-/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fer/C2V/12-/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fer/C2V/12-/molcas/12-.molcas_info Making symbolic link returncode /work1/yannick/Fer/C2V/12-/molcas/12-.returncode --- Start Module: seward at Tue Feb 4 12:01:25 CET 2003 Input File: yannick.temp_interpret.21513 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 12:01:25 SEWARD has 33554432 double precision words available. The SQUARE option is obsolete and is ignored! Basis Set 1 Label: Fe.ECP.Dolg..6s5p3d1f.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg..2s3p.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Reflection in the xy-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for C2v E s(xz) s(xy) C2(x) a1 1 1 1 1 x b1 1 -1 1 -1 y, xy, Rz b2 1 1 -1 -1 z, xz, Ry a2 1 -1 -1 1 yz, Rx, I Basis set label:FE.ECP.DOLG..6S5P3D1F.. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE 0.0000000000 0.0000000000 2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H2 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG..2S3P.. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N1 1.6880922256 2.9237840495 4.7999040110 N2 -3.3761844512 0.0000000000 4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H2 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H2 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N1 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N1 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N1 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 12 N1 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 13 N2 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 14 N2 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H2 5.444795 5.444795 8.487148 0.000000 5 H2 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N1 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N1 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N1 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 12 N1 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 13 N2 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 14 N2 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 5.152149 0.000000 9 N1 7.960609 5.765740 0.000000 10 N1 5.765740 7.960609 5.847568 0.000000 11 N1 7.960609 5.765740 9.599808 11.240568 0.000000 12 N1 5.765740 7.960609 11.240568 9.599808 5.847568 0.000000 13 N2 5.765651 5.765651 5.847684 5.847684 11.240628 11.240628 14 N2 5.765651 5.765651 11.240628 11.240628 5.847684 5.847684 13 N2 14 N2 13 N2 0.000000 14 N2 9.599808 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H2 2.881262 2.881262 4.491206 0.000000 5 H2 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N1 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N1 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N1 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 12 N1 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 13 N2 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 14 N2 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 2.726400 0.000000 9 N1 4.212573 3.051098 0.000000 10 N1 3.051098 4.212573 3.094400 0.000000 11 N1 4.212573 3.051098 5.080000 5.948253 0.000000 12 N1 3.051098 4.212573 5.948253 5.080000 3.094400 0.000000 13 N2 3.051051 3.051051 3.094461 3.094461 5.948285 5.948285 14 N2 3.051051 3.051051 5.948285 5.948285 3.094461 3.094461 13 N2 14 N2 13 N2 0.000000 14 N2 5.080000 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG..6S5P3D1F.. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 23 0.544717800E+01 0.156285 0.000000 24 0.824547000E+00 0.904691 0.000000 25 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG..2S3P.. Type s No. Exponent Contraction Coefficients 29 0.471055180E+02 -0.014408 0.000000 30 0.591134600E+01 0.129568 0.000000 31 0.976483000E+00 -0.563118 0.000000 32 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 33 0.166922190E+02 0.044856 0.000000 0.000000 34 0.390070200E+01 0.222613 0.000000 0.000000 35 0.107825300E+01 0.500188 0.000000 0.000000 36 0.284189000E+00 0.000000 1.000000 0.000000 37 0.702000000E-01 0.000000 0.000000 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 47 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 48 0.137602130E+01 1.000000 0.000000 49 0.134635500E+00 0.000000 1.000000 Number of primitives 240 Number of basis functions 167 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a1 Basis function(s) of irrep: x Basis Label Type Center Phase 1 FE 1s 1 1 2 1 2 FE 1s 1 1 2 1 3 FE 1s 1 1 2 1 4 FE 1s 1 1 2 1 5 FE 1s 1 1 2 1 6 FE 1s 1 1 2 1 7 FE 2px 1 1 2 1 8 FE 2px 1 1 2 1 9 FE 2px 1 1 2 1 10 FE 2px 1 1 2 1 11 FE 2px 1 1 2 1 12 FE 2pz 1 1 2 -1 13 FE 2pz 1 1 2 -1 14 FE 2pz 1 1 2 -1 15 FE 2pz 1 1 2 -1 16 FE 2pz 1 1 2 -1 17 FE 3d0 1 1 2 1 18 FE 3d0 1 1 2 1 19 FE 3d0 1 1 2 1 20 FE 3d1+ 1 1 2 -1 21 FE 3d1+ 1 1 2 -1 22 FE 3d1+ 1 1 2 -1 23 FE 3d2+ 1 1 2 1 24 FE 3d2+ 1 1 2 1 25 FE 3d2+ 1 1 2 1 26 FE 4f0 1 1 2 -1 27 FE 4f1+ 1 1 2 1 28 FE 4f2+ 1 1 2 -1 29 FE 4f3+ 1 1 2 1 30 H1 1s 3 1 31 H1 1s 3 1 32 H2 1s 4 1 5 1 33 H2 1s 4 1 5 1 34 O1 1s 6 1 35 O1 1s 6 1 36 O1 2px 6 1 37 O1 2px 6 1 38 O1 2px 6 1 39 O23 1s 7 1 8 1 40 O23 1s 7 1 8 1 41 O23 2px 7 1 8 1 42 O23 2px 7 1 8 1 43 O23 2px 7 1 8 1 44 O23 2py 7 1 8 -1 45 O23 2py 7 1 8 -1 46 O23 2py 7 1 8 -1 47 N1 1s 9 1 10 1 11 1 12 1 48 N1 2px 9 1 10 1 11 1 12 1 49 N1 2px 9 1 10 1 11 1 12 1 50 N1 2py 9 1 10 -1 11 1 12 -1 51 N1 2py 9 1 10 -1 11 1 12 -1 52 N1 2pz 9 1 10 1 11 -1 12 -1 53 N1 2pz 9 1 10 1 11 -1 12 -1 54 N2 1s 13 1 14 1 55 N2 2px 13 1 14 1 56 N2 2px 13 1 14 1 57 N2 2pz 13 1 14 -1 58 N2 2pz 13 1 14 -1 Irreducible representation : b1 Basis function(s) of irrep: y, xy, Rz Basis Label Type Center Phase 59 FE 2py 1 1 2 1 60 FE 2py 1 1 2 1 61 FE 2py 1 1 2 1 62 FE 2py 1 1 2 1 63 FE 2py 1 1 2 1 64 FE 3d2- 1 1 2 1 65 FE 3d2- 1 1 2 1 66 FE 3d2- 1 1 2 1 67 FE 3d1- 1 1 2 -1 68 FE 3d1- 1 1 2 -1 69 FE 3d1- 1 1 2 -1 70 FE 4f3- 1 1 2 1 71 FE 4f2- 1 1 2 -1 72 FE 4f1- 1 1 2 1 73 H2 1s 4 1 5 -1 74 H2 1s 4 1 5 -1 75 O1 2py 6 1 76 O1 2py 6 1 77 O1 2py 6 1 78 O23 1s 7 1 8 -1 79 O23 1s 7 1 8 -1 80 O23 2px 7 1 8 -1 81 O23 2px 7 1 8 -1 82 O23 2px 7 1 8 -1 83 O23 2py 7 1 8 1 84 O23 2py 7 1 8 1 85 O23 2py 7 1 8 1 86 N1 1s 9 1 10 -1 11 1 12 -1 87 N1 2px 9 1 10 -1 11 1 12 -1 88 N1 2px 9 1 10 -1 11 1 12 -1 89 N1 2py 9 1 10 1 11 1 12 1 90 N1 2py 9 1 10 1 11 1 12 1 91 N1 2pz 9 1 10 -1 11 -1 12 1 92 N1 2pz 9 1 10 -1 11 -1 12 1 93 N2 2py 13 1 14 1 94 N2 2py 13 1 14 1 Irreducible representation : b2 Basis function(s) of irrep: z, xz, Ry Basis Label Type Center Phase 95 FE 1s 1 1 2 -1 96 FE 1s 1 1 2 -1 97 FE 1s 1 1 2 -1 98 FE 1s 1 1 2 -1 99 FE 1s 1 1 2 -1 100 FE 1s 1 1 2 -1 101 FE 2px 1 1 2 -1 102 FE 2px 1 1 2 -1 103 FE 2px 1 1 2 -1 104 FE 2px 1 1 2 -1 105 FE 2px 1 1 2 -1 106 FE 2pz 1 1 2 1 107 FE 2pz 1 1 2 1 108 FE 2pz 1 1 2 1 109 FE 2pz 1 1 2 1 110 FE 2pz 1 1 2 1 111 FE 3d0 1 1 2 -1 112 FE 3d0 1 1 2 -1 113 FE 3d0 1 1 2 -1 114 FE 3d1+ 1 1 2 1 115 FE 3d1+ 1 1 2 1 116 FE 3d1+ 1 1 2 1 117 FE 3d2+ 1 1 2 -1 118 FE 3d2+ 1 1 2 -1 119 FE 3d2+ 1 1 2 -1 120 FE 4f0 1 1 2 1 121 FE 4f1+ 1 1 2 -1 122 FE 4f2+ 1 1 2 1 123 FE 4f3+ 1 1 2 -1 124 O1 2pz 6 1 125 O1 2pz 6 1 126 O1 2pz 6 1 127 O23 2pz 7 1 8 1 128 O23 2pz 7 1 8 1 129 O23 2pz 7 1 8 1 130 N1 1s 9 1 10 1 11 -1 12 -1 131 N1 2px 9 1 10 1 11 -1 12 -1 132 N1 2px 9 1 10 1 11 -1 12 -1 133 N1 2py 9 1 10 -1 11 -1 12 1 134 N1 2py 9 1 10 -1 11 -1 12 1 135 N1 2pz 9 1 10 1 11 1 12 1 136 N1 2pz 9 1 10 1 11 1 12 1 137 N2 1s 13 1 14 -1 138 N2 2px 13 1 14 -1 139 N2 2px 13 1 14 -1 140 N2 2pz 13 1 14 1 141 N2 2pz 13 1 14 1 Irreducible representation : a2 Basis function(s) of irrep: yz, Rx, I Basis Label Type Center Phase 142 FE 2py 1 1 2 -1 143 FE 2py 1 1 2 -1 144 FE 2py 1 1 2 -1 145 FE 2py 1 1 2 -1 146 FE 2py 1 1 2 -1 147 FE 3d2- 1 1 2 -1 148 FE 3d2- 1 1 2 -1 149 FE 3d2- 1 1 2 -1 150 FE 3d1- 1 1 2 1 151 FE 3d1- 1 1 2 1 152 FE 3d1- 1 1 2 1 153 FE 4f3- 1 1 2 -1 154 FE 4f2- 1 1 2 1 155 FE 4f1- 1 1 2 -1 156 O23 2pz 7 1 8 -1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 N1 1s 9 1 10 -1 11 -1 12 1 160 N1 2px 9 1 10 -1 11 -1 12 1 161 N1 2px 9 1 10 -1 11 -1 12 1 162 N1 2py 9 1 10 1 11 -1 12 -1 163 N1 2py 9 1 10 1 11 -1 12 -1 164 N1 2pz 9 1 10 -1 11 1 12 -1 165 N1 2pz 9 1 10 -1 11 1 12 -1 166 N2 2py 13 1 14 -1 167 N2 2py 13 1 14 -1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 116736 Words(Real*8) in the first phase (= 19 bins). SEWARD will use a sorting area of 7431076 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 36769435 Number of nonzero integrals = 37777606 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 51.33 0.04 ONEEL_ 11 60.74 0.04 M1INT 159 0.12 0.00 DRV2EL 1 1082.52 0.76 SORT2 1 230.11 0.16 - - - - - - - - - - - - - - - - - - - - - - - - Total 1428.88 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 630.44 30.00 444.94 42.00 1554.44 3 COMFILE 2842.51 58.00 2.98 52.00 2892.95 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 0.00 0.00 2.00 4.04 40 ORDINT 446736.84 4619.00 1182464.00 60103.00 1626371.38 50 TEMP01 111680.00 1745.00 111680.00 57225.00 222640.00 77 RELAX 0.44 0.00 0.00 4.00 1.73 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 6480.00 1295331.49 117428.00 1853464.54 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 1082.51 k2 2.10 Seward 1428.88 Communication 0.00 Elapsed times: 1 k4 1501.67 k2 2.35 Seward 5066.24 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 5565. AO_ShlQ 26846. AO_ShlQ_Proc 24849. AO_ShlQ_Skip 1997. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 14028 83465192 DAB_EGP REAL 48 14028 83479228 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Tue Feb 4 12:09:52 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 12-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/12-/molcas/12-.OneInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/12-/molcas/12-.ComFile Making symbolic link RELAX /work1/yannick/Fer/C2V/12-/molcas/12-.Relax Making symbolic link EXTRACT /work1/yannick/Fer/C2V/12-/molcas/12-.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fer/C2V/12-/molcas/12-.JobIph Making symbolic link VBWFN /work1/yannick/Fer/C2V/12-/molcas/12-.VbWfn Making symbolic link TRAINT /work1/yannick/Fer/C2V/12-/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fer/C2V/12-/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fer/C2V/12-/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fer/C2V/12-/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fer/C2V/12-/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fer/C2V/12-/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fer/C2V/12-/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fer/C2V/12-/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fer/C2V/12-/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fer/C2V/12-/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fer/C2V/12-/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/12-/molcas/12-.molcas_info Making symbolic link MOLDEN /work1/yannick/Fer/C2V/12-/molcas/12-.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fer/C2V/12-/molcas/12-.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fer/C2V/12-/molcas/12-.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fer/C2V/12-/molcas/12-.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fer/C2V/12-/molcas/12-.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fer/C2V/12-/molcas/12-.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fer/C2V/12-/molcas/12-.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fer/C2V/12-/molcas/12-.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fer/C2V/12-/molcas/12-.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fer/C2V/12-/molcas/12-.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fer/C2V/12-/molcas/12-.GV.off Making symbolic link GV1.off /work1/yannick/Fer/C2V/12-/molcas/12-.GV1.off Existing file returncode --- Start Module: rasscf at Tue Feb 4 12:09:53 CET 2003 Input File: yannick.temp_interpret.20051 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 12:09:53 grabit: MOLCASDISK is 1024 MBytes Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Tue Feb 4 12:01:31 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 0.5 State symmetry 3 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6940 Number of determinants 13236 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 No convergence in the CI section: MAXJT will be increased to 54 1 52 6 0 -303.50399651 0.00E+00 1 32 2 -0.92E-01 0.83E-02 0.83 0.00 SX NO 6.22 No convergence in the CI section: MAXJT will be increased to 56 2 54 6 0 -303.53242885 -0.28E-01 1 32 2 0.60E-01 -0.46E-02 0.84 0.98 QN YES 2.94 3 1 6 0 -303.53446698 -0.20E-02 1 32 2 0.42E-01 -0.86E-02 0.84 1.82 QN YES 1.14 4 30 6 0 -303.53563564 -0.12E-02 1 32 2 -0.18E-01 -0.15E-02 0.84 0.75 QN YES 2.16 5 2 5 0 -303.53581765 -0.18E-03 1 32 2 -0.13E-02 0.90E-03 0.84 1.06 QN YES 1.15 6 28 5 0 -303.53583399 -0.16E-04 13 36 1 -0.72E-03 -0.21E-02 0.84 1.14 QN YES 1.97 No convergence in the CI section: MAXJT will be increased to 58 7 56 5 0 -303.53584058 -0.66E-05 1 24 4 -0.94E-03 0.40E-03 0.84 0.80 QN YES 2.97 8 54 5 0 -303.53584203 -0.15E-05 2 51 1 -0.43E-03 0.22E-03 0.84 1.09 QN YES 2.94 No convergence in the CI section: MAXJT will be increased to 60 9 58 4 0 -303.53584256 -0.53E-06 13 36 1 -0.17E-03 0.23E-03 0.84 1.27 QN YES 3.16 No convergence in the CI section: MAXJT will be increased to 62 10 60 4 0 -303.53584284 -0.28E-06 2 51 1 0.14E-03 0.89E-04 0.84 1.13 QN YES 3.31 11 42 4 0 -303.53584288 -0.47E-07 13 36 1 -0.27E-04 -0.43E-04 0.84 1.18 QN YES 2.76 12 50 4 0 -303.53584289 -0.85E-08 2 51 1 -0.11E-04 -0.11E-04 0.84 1.10 QN YES 3.02 13 29 3 0 -303.53584289 -0.14E-08 2 51 1 -0.13E-04 0.92E-05 0.84 1.25 QN YES 2.19 14 54 3 0 -303.53584289 -0.49E-09 2 50 1 -0.26E-05 0.22E-05 0.84 1.01 QN YES 3.25 Convergence after 14 iterations 15 2 3 0 -303.53584289 -0.54E-10 9 35 1 -0.11E-05 0.22E-05 0.84 1.01 QN YES 1.23 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.547396 conf/sym 111 22 333 44 Coeff Weight 1 222 22 u00 00 0.05772 0.00333 3 222 22 00u 00 0.10154 0.01031 12 222 20 u00 20 0.06181 0.00382 14 222 20 00u 20 0.10927 0.01194 37 222 ud 00u du -0.05493 0.00302 40 222 ud 00u ud -0.08798 0.00774 61 222 02 u00 02 0.05610 0.00315 63 222 02 00u 02 0.09864 0.00973 65 220 22 u20 00 0.05685 0.00323 68 220 22 02u 00 -0.10012 0.01002 87 2ud 22 udu 00 -0.09291 0.00863 126 202 22 20u 00 -0.09530 0.00908 130 202 22 u02 00 0.05443 0.00296 188 22u 2d 0ud u0 -0.05088 0.00259 190 22u 2d uu0 d0 -0.05160 0.00266 192 22u 2d 0uu d0 0.09134 0.00834 211 2u2 2d u0u d0 0.10276 0.01056 257 22u d2 0ud 0u 0.05136 0.00264 262 22u d2 0uu 0d -0.08510 0.00724 281 2u2 d2 u0u 0d -0.09592 0.00920 330 2uu 22 ddu 00 -0.06002 0.00360 408 22u 2u 0du d0 0.05340 0.00285 592 222 00 u00 22 0.06003 0.00360 594 222 00 00u 22 0.10608 0.01125 599 220 20 u20 20 0.06088 0.00371 602 220 20 02u 20 -0.10767 0.01159 640 2ud 20 udu 20 -0.09985 0.00997 717 202 20 20u 20 -0.10243 0.01049 721 202 20 u02 20 0.05842 0.00341 760 ud2 20 u02 20 0.05078 0.00258 844 220 ud 02u du 0.05407 0.00292 852 220 ud 02u ud 0.08678 0.00753 882 2ud ud udu du 0.05015 0.00252 890 2ud ud udu ud 0.08051 0.00648 959 202 ud 20u du 0.05145 0.00265 967 202 ud 20u ud 0.08257 0.00682 1090 2uu dd uuu dd 0.09924 0.00985 1209 220 02 u20 02 0.05525 0.00305 1212 220 02 02u 02 -0.09729 0.00947 1250 2ud 02 udu 02 -0.09029 0.00815 1327 202 02 20u 02 -0.09261 0.00858 1331 202 02 u02 02 0.05286 0.00279 1414 200 22 22u 00 0.10536 0.01110 1416 200 22 u22 00 0.06055 0.00367 1532 u0d 22 2u2 00 0.05446 0.00297 1667 22u d0 0ud 2u -0.05518 0.00304 1672 22u d0 uu0 2d -0.05167 0.00267 1674 22u d0 0uu 2d 0.09154 0.00838 1709 2u2 d0 u0u 2d 0.10306 0.01062 1789 22u 0d uu0 d2 0.05013 0.00251 1791 22u 0d 0uu d2 -0.08872 0.00787 1826 2u2 0d u0u d2 -0.09982 0.00996 1871 2u0 2d u2u d0 -0.10723 0.01150 1937 20u 2d 2ud u0 0.05081 0.00258 1942 20u 2d 2uu d0 -0.09059 0.00821 1944 20u 2d uu2 d0 0.05184 0.00269 2083 u02 2d 202 u0 0.05205 0.00271 2174 2u0 d2 u2u 0d 0.10015 0.01003 2234 20u d2 2ud 0u -0.05120 0.00262 2245 20u d2 2uu 0d 0.08447 0.00714 2380 u02 d2 202 0u -0.05384 0.00290 2445 2uu 20 ddu 20 -0.06455 0.00417 3246 2uu 02 ddu 02 -0.05832 0.00340 3543 22u u0 0du 2d 0.05365 0.00288 3699 22u 0u 0du d2 -0.05188 0.00269 3804 2u0 2u d2u d0 -0.05148 0.00265 3899 20u 2u 2du d0 -0.05311 0.00282 4676 220 00 u20 22 0.05913 0.00350 4679 220 00 02u 22 -0.10455 0.01093 4698 2ud 00 udu 22 -0.09697 0.00940 4737 202 00 20u 22 -0.09947 0.00989 4741 202 00 u02 22 0.05669 0.00321 4783 200 20 22u 20 0.11319 0.01281 4785 200 20 u22 20 0.06496 0.00422 4805 ud0 20 u22 20 0.05306 0.00282 4844 u0d 20 2u2 20 0.05889 0.00347 4906 200 ud 22u du -0.05681 0.00323 4909 200 ud 22u ud -0.09132 0.00834 4911 200 ud u22 ud -0.05240 0.00275 5047 u0u dd 2u2 du 0.05053 0.00255 5092 200 02 22u 02 0.10240 0.01048 5094 200 02 u22 02 0.05881 0.00346 5153 u0d 02 2u2 02 0.05278 0.00279 5232 2u0 d0 u2u 2d -0.10755 0.01157 5266 20u d0 2ud 2u 0.05494 0.00302 5271 20u d0 2uu 2d -0.09078 0.00824 5273 20u d0 uu2 2d 0.05187 0.00269 5348 u02 d0 202 2u 0.05808 0.00337 5401 2u0 0d u2u d2 0.10417 0.01085 5440 20u 0d 2uu d2 0.08801 0.00775 5442 20u 0d uu2 d2 -0.05033 0.00253 5517 u02 0d 202 u2 -0.05042 0.00254 5543 u00 2d 222 u0 0.05787 0.00335 5604 u00 d2 222 0u -0.05975 0.00357 5743 2uu 00 ddu 22 -0.06267 0.00393 5879 200 uu 22u dd -0.05140 0.00264 6237 2u0 u0 d2u 2d -0.05194 0.00270 6288 20u u0 2du 2d -0.05340 0.00285 6483 2u0 0u d2u d2 0.05000 0.00250 6534 20u 0u 2du d2 0.05161 0.00266 6854 200 00 22u 22 0.10994 0.01209 6856 200 00 u22 22 0.06304 0.00397 6859 ud0 00 u22 22 0.05142 0.00264 6864 u0d 00 2u2 22 0.05705 0.00326 6881 u00 d0 222 2u 0.06441 0.00415 6888 u00 0d 222 u2 -0.05608 0.00315 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.524290 conf/sym 111 22 333 44 Coeff Weight 2 222 22 0u0 00 0.12411 0.01540 13 222 20 0u0 20 0.13428 0.01803 36 222 ud 0u0 du -0.06557 0.00430 39 222 ud 0u0 ud -0.10823 0.01171 62 222 02 0u0 02 0.11962 0.01431 85 2ud 22 u20 00 -0.07488 0.00561 108 u2d 22 02u 00 -0.07115 0.00506 124 202 22 2u0 00 -0.08866 0.00786 129 202 22 uud 00 0.06543 0.00428 144 ud2 22 2u0 00 0.05916 0.00350 151 ud2 22 0u2 00 0.06067 0.00368 171 022 22 0u2 00 0.06174 0.00381 186 22u 2d 020 u0 -0.09034 0.00816 210 2u2 2d uu0 d0 0.09709 0.00943 212 2u2 2d 0uu d0 0.05708 0.00326 232 u22 2d 0uu d0 0.08106 0.00657 255 22u d2 020 0u 0.08839 0.00781 280 2u2 d2 uu0 0d -0.09068 0.00822 282 2u2 d2 0uu 0d -0.05309 0.00282 302 u22 d2 0uu 0d -0.07694 0.00592 323 222 uu 0u0 dd -0.06042 0.00365 406 22u 2u 020 d0 0.05693 0.00324 430 2u2 2u du0 d0 0.05398 0.00291 520 2u2 u2 du0 0d -0.05059 0.00256 593 222 00 0u0 22 0.12936 0.01673 638 2ud 20 u20 20 -0.08095 0.00655 680 u2d 20 02u 20 -0.07596 0.00577 715 202 20 2u0 20 -0.09596 0.00921 720 202 20 uud 20 0.07072 0.00500 754 ud2 20 2u0 20 0.06383 0.00407 761 ud2 20 0u2 20 0.06530 0.00426 800 022 20 0u2 20 0.06608 0.00437 888 2ud ud u20 ud 0.06546 0.00428 930 u2d ud 02u ud 0.06206 0.00385 965 202 ud 2u0 ud 0.07736 0.00598 970 202 ud uud ud -0.05711 0.00326 1004 ud2 ud 2u0 ud -0.05144 0.00265 1011 ud2 ud 0u2 ud -0.05264 0.00277 1050 022 ud 0u2 ud -0.05332 0.00284 1075 2uu dd u20 du 0.06934 0.00481 1117 u2u dd 02u du 0.05105 0.00261 1168 uu2 dd uuu dd -0.08715 0.00759 1248 2ud 02 u20 02 -0.07220 0.00521 1290 u2d 02 02u 02 -0.06901 0.00476 1325 202 02 2u0 02 -0.08543 0.00730 1330 202 02 uud 02 0.06303 0.00397 1364 ud2 02 2u0 02 0.05707 0.00326 1371 ud2 02 0u2 02 0.05846 0.00342 1410 022 02 0u2 02 0.05958 0.00355 1531 u0d 22 22u 00 -0.07188 0.00517 1610 002 22 2u2 00 -0.07981 0.00637 1665 22u d0 020 2u -0.09547 0.00911 1700 2u2 d0 ud0 2u -0.05282 0.00279 1708 2u2 d0 uu0 2d 0.09812 0.00963 1710 2u2 d0 0uu 2d 0.05741 0.00330 1746 u22 d0 0uu 2d 0.08260 0.00682 1785 22u 0d 020 u2 0.08703 0.00758 1825 2u2 0d uu0 d2 -0.09358 0.00876 1827 2u2 0d 0uu d2 -0.05494 0.00302 1863 u22 0d 0uu d2 -0.07834 0.00614 1936 20u 2d 220 u0 0.06844 0.00468 1938 20u 2d u2d u0 0.05758 0.00332 2051 uud 2d u2u d0 0.08025 0.00644 2086 u02 2d 2uu d0 0.07790 0.00607 2124 0u2 2d uu2 d0 -0.06486 0.00421 2233 20u d2 220 0u -0.06684 0.00447 2235 20u d2 u2d 0u -0.05641 0.00318 2354 uud d2 u2u 0d -0.07605 0.00578 2389 u02 d2 2uu 0d -0.07382 0.00545 2427 0u2 d2 uu2 0d 0.06059 0.00367 3541 22u u0 020 2d 0.05248 0.00275 3587 2u2 u0 du0 2d 0.05474 0.00300 3697 22u 0u 020 d2 -0.05499 0.00302 3743 2u2 0u du0 d2 -0.05203 0.00271 4696 2ud 00 u20 22 -0.07802 0.00609 4719 u2d 00 02u 22 -0.07362 0.00542 4735 202 00 2u0 22 -0.09243 0.00854 4740 202 00 uud 22 0.06810 0.00464 4755 ud2 00 2u0 22 0.06156 0.00379 4762 ud2 00 0u2 22 0.06289 0.00396 4782 022 00 0u2 22 0.06375 0.00406 4843 u0d 20 22u 20 -0.07683 0.00590 4865 0ud 20 u22 20 -0.05344 0.00286 4884 002 20 2u2 20 -0.08551 0.00731 4969 u0d ud 22u ud 0.06266 0.00393 5010 002 ud 2u2 ud 0.06896 0.00476 5046 u0u dd 22u du 0.05238 0.00274 5152 u0d 02 22u 02 -0.06969 0.00486 5193 002 02 2u2 02 -0.07700 0.00593 5265 20u d0 220 2u 0.07223 0.00522 5267 20u d0 u2d 2u 0.06089 0.00371 5332 uud d0 u2u 2d 0.08140 0.00663 5351 u02 d0 2uu 2d 0.07931 0.00629 5373 0u2 d0 uu2 2d -0.06489 0.00421 5434 20u 0d 220 u2 -0.06593 0.00435 5436 20u 0d u2d u2 -0.05542 0.00307 5501 uud 0d u2u d2 -0.07769 0.00604 5520 u02 0d 2uu d2 -0.07526 0.00566 5542 0u2 0d uu2 d2 0.06260 0.00392 5583 00u 2d 222 u0 -0.06082 0.00370 5644 00u d2 222 0u 0.06062 0.00367 6863 u0d 00 22u 22 -0.07444 0.00554 6868 0ud 00 u22 22 -0.05157 0.00266 6870 002 00 2u2 22 -0.08247 0.00680 6885 00u d0 222 2u -0.06479 0.00420 6892 00u 0d 222 u2 0.05865 0.00344 Natural orbitals and occupation numbers for root 1 sym 1: 1.761367 1.021425 0.954135 sym 2: 1.017956 0.955672 sym 3: 1.045917 0.978563 1.238558 sym 4: 1.044389 0.982020 Natural orbitals and occupation numbers for root 2 sym 1: 1.243148 1.000513 1.578850 sym 2: 1.021395 0.955935 sym 3: 0.995644 1.421561 0.760220 sym 4: 1.044431 0.978302 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 0.5 State symmetry 3 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6940 Number of determinants 13236 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.53584289 RASSCF energy for state 2 -303.52428978 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.333E-05 Max non-diagonal density matrix element 0.218E-05 Maximum BLB matrix element -0.114E-05 (orbital pair 9, 35 in symmetry 1) Norm of electronic gradient 0.108E+00 Final state energy(ies): ------------------------ root number 1 E = -303.54739601 a.u. root number 2 E = -303.52428978 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6856 -3.1231 -3.1152 -1.5528 -1.5358 -0.9693 -0.9095 -0.8245 -0.7964 -0.7492 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE 1s 0.6132 -0.0008 0.0001 -0.0395 0.0027 -0.0815 -0.0023 -0.0533 -0.0011 0.0002 2 FE 1s 1.0877 -0.0020 0.0002 -0.0823 0.0056 -0.1755 -0.0048 -0.0964 -0.0020 0.0005 3 FE 1s 0.7205 0.0003 0.0001 -0.0660 0.0046 -0.1418 -0.0043 -0.1652 -0.0035 0.0008 4 FE 1s 0.0239 0.0037 -0.0001 0.1724 -0.0125 0.2424 0.0070 0.0391 -0.0021 -0.0004 5 FE 1s -0.0081 -0.0025 -0.0001 -0.0138 0.0010 -0.0569 -0.0016 0.0251 0.0023 0.0000 6 FE 1s 0.0007 -0.0001 0.0001 -0.0040 0.0003 0.0120 0.0005 0.0472 0.0009 -0.0002 7 FE 2px 0.0000 0.0228 0.1563 -0.0007 -0.0091 -0.0003 0.0130 0.0002 -0.0115 0.0048 8 FE 2px 0.0000 0.1510 1.0372 -0.0046 -0.0634 -0.0025 0.0927 0.0017 -0.0821 0.0342 9 FE 2px 0.0000 0.0788 0.5445 -0.0013 -0.0195 -0.0007 0.0314 0.0013 -0.0647 0.0502 10 FE 2px -0.0001 0.0002 0.0055 0.0035 0.0467 0.0024 -0.0736 -0.0031 0.1069 -0.0628 11 FE 2px 0.0000 0.0000 0.0002 -0.0001 -0.0027 0.0002 -0.0053 -0.0058 0.2194 -0.2165 12 FE 2pz 0.0000 -0.1556 0.0225 0.0099 -0.0007 0.0152 0.0003 -0.0168 -0.0003 0.0001 13 FE 2pz -0.0003 -1.0321 0.1494 0.0692 -0.0047 0.1080 0.0022 -0.1201 -0.0023 0.0008 14 FE 2pz 0.0008 -0.5474 0.0797 0.0272 -0.0019 0.0304 0.0005 -0.1045 -0.0020 0.0009 15 FE 2pz -0.0011 -0.0062 0.0015 -0.0643 0.0045 -0.0414 0.0002 0.2925 0.0046 -0.0021 16 FE 2pz 0.0010 0.0027 -0.0004 0.0104 -0.0008 0.0435 0.0018 0.1803 0.0033 -0.0021 17 FE 3d0 0.0028 0.0007 -0.0002 0.0026 0.0004 0.0453 -0.0015 -0.0074 -0.0028 0.0015 18 FE 3d0 0.0024 0.0043 -0.0006 0.0048 -0.0001 0.0314 -0.0003 0.0132 -0.0010 0.0006 19 FE 3d0 0.0003 -0.0078 0.0006 0.0109 -0.0005 -0.0012 -0.0004 0.0268 0.0012 0.0005 20 FE 3d1+ -0.0001 0.0002 0.0017 -0.0022 -0.0323 -0.0034 0.1282 -0.0019 0.0430 -0.0941 21 FE 3d1+ 0.0010 0.0002 0.0007 -0.0026 -0.0304 -0.0032 0.0654 -0.0034 0.0641 -0.0947 22 FE 3d1+ -0.0002 0.0004 0.0014 0.0000 0.0010 -0.0012 0.0270 -0.0041 0.1440 -0.1445 23 FE 3d2+ -0.0001 -0.0001 -0.0006 0.0014 0.0198 0.0011 -0.0357 0.0017 -0.0988 -0.0513 24 FE 3d2+ 0.0004 -0.0001 -0.0002 0.0009 0.0176 -0.0001 -0.0171 0.0014 -0.0877 -0.0142 25 FE 3d2+ 0.0001 0.0001 0.0013 0.0004 0.0076 0.0011 -0.0467 0.0041 -0.1714 0.1498 26 FE 4f0 -0.0003 -0.0015 0.0004 0.0010 -0.0001 -0.0001 0.0001 -0.0009 0.0009 -0.0007 27 FE 4f1+ 0.0000 0.0013 -0.0003 0.0000 0.0011 -0.0001 -0.0035 -0.0005 0.0002 0.0000 28 FE 4f2+ 0.0000 -0.0002 0.0001 -0.0001 -0.0017 0.0001 0.0023 0.0009 0.0012 0.0038 29 FE 4f3+ -0.0001 -0.0004 0.0006 0.0013 -0.0001 0.0008 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0002 0.0004 -0.0002 0.0729 0.0945 -0.1322 0.1869 0.0244 0.0119 0.0422 31 H1 1s -0.0006 0.0005 -0.0008 0.0011 0.0121 -0.0503 0.0783 0.0458 0.0930 -0.0535 32 H2 1s 0.0005 0.0009 0.0000 0.1251 -0.1085 -0.2501 -0.1970 0.0511 -0.0106 -0.0421 33 H2 1s -0.0011 0.0011 0.0006 -0.0006 -0.0121 -0.0963 -0.0829 0.1007 -0.0897 0.0533 34 O1 1s -0.0006 -0.0037 -0.0034 -0.2757 -0.3426 -0.0078 0.0544 0.0256 0.0295 0.0098 35 O1 1s 0.0000 0.0047 0.0053 0.3177 0.4035 0.0209 -0.0974 -0.0308 0.0084 -0.1021 36 O1 2px -0.0006 -0.0037 -0.0033 0.0155 0.0304 -0.2755 0.3903 0.0598 0.0365 0.0755 37 O1 2px -0.0003 -0.0039 -0.0014 0.0053 0.0040 -0.2221 0.3256 0.0261 -0.0028 0.0913 38 O1 2px 0.0017 -0.0002 -0.0001 0.0235 0.0113 -0.0170 0.0612 -0.0233 -0.1061 0.1046 39 O23 1s -0.0012 -0.0059 0.0049 -0.4754 0.3953 -0.0124 -0.0558 0.0537 -0.0273 -0.0096 40 O23 1s -0.0005 0.0060 -0.0062 0.5465 -0.4642 0.0375 0.1003 -0.0612 -0.0118 0.1008 41 O23 2px 0.0007 0.0031 -0.0013 -0.0118 0.0222 0.2627 0.0985 -0.0669 0.4417 0.5905 42 O23 2px 0.0003 0.0037 0.0014 -0.0048 0.0043 0.2114 0.0888 -0.0298 0.3322 0.5228 43 O23 2px -0.0017 0.0004 0.0001 -0.0226 0.0094 0.0145 0.0127 0.0326 -0.1934 0.3341 44 O23 2py 0.0008 0.0050 -0.0047 -0.0221 0.0261 0.4486 0.4171 -0.1054 -0.2171 -0.2539 45 O23 2py -0.0001 0.0055 -0.0038 -0.0096 0.0042 0.3607 0.3431 -0.0434 -0.1967 -0.1969 46 O23 2py -0.0030 0.0003 -0.0003 -0.0387 0.0134 0.0250 0.0652 0.0455 -0.0076 -0.0718 47 N1 1s 0.0020 -0.0020 0.0019 0.0039 -0.0011 0.0256 0.0073 0.1499 0.0883 -0.0744 48 N1 2px 0.0002 0.0016 -0.0011 -0.0059 0.0019 -0.0580 -0.0178 -0.3588 -0.2180 0.1777 49 N1 2px -0.0007 0.0007 -0.0035 -0.0048 -0.0138 -0.0422 -0.0030 -0.2912 -0.3455 0.2991 50 N1 2py 0.0003 0.0027 -0.0023 -0.0104 0.0012 -0.1002 -0.0298 -0.6204 -0.3885 0.3271 51 N1 2py -0.0013 0.0016 -0.0016 -0.0064 0.0047 -0.0725 -0.0364 -0.5089 -0.4055 0.3281 52 N1 2pz 0.0003 0.0020 -0.0019 -0.0094 0.0011 -0.0828 -0.0231 -0.4958 -0.3238 0.2620 53 N1 2pz -0.0018 0.0061 -0.0025 -0.0057 -0.0002 -0.0801 -0.0271 -0.6168 -0.3446 0.3029 54 N2 1s 0.0010 -0.0014 -0.0014 0.0021 0.0007 0.0132 -0.0055 0.0782 -0.0837 0.0727 55 N2 2px 0.0000 -0.0020 -0.0019 0.0061 0.0006 0.0597 -0.0262 0.3752 -0.4235 0.3645 56 N2 2px 0.0010 -0.0015 -0.0026 0.0035 -0.0038 0.0435 -0.0263 0.3125 -0.5050 0.4268 57 N2 2pz 0.0000 0.0013 0.0014 -0.0047 0.0000 -0.0426 0.0169 -0.2599 0.3083 -0.2566 58 N2 2pz -0.0011 0.0035 0.0014 -0.0029 0.0008 -0.0414 0.0207 -0.3207 0.3247 -0.2959 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1868 -0.1546 -0.1421 -0.0890 -0.0704 -0.0405 -0.0108 Occ. No. 1.5022 0.9984 1.2791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0037 -0.0003 0.0004 -0.0351 0.0002 0.0160 -0.0539 -0.0002 0.0002 0.0032 2 FE 1s -0.0068 -0.0008 0.0009 -0.0830 0.0004 0.0272 -0.1232 -0.0006 0.0005 0.0078 3 FE 1s -0.0086 -0.0003 0.0002 -0.0574 0.0008 0.0658 -0.1105 0.0000 0.0000 0.0038 4 FE 1s 0.0646 0.0020 -0.0009 0.5360 0.0017 -0.1222 1.0474 -0.0051 -0.0080 -1.1979 5 FE 1s -0.0119 -0.0006 0.0003 0.0466 0.0084 0.8014 2.6097 0.0180 -0.0197 -0.2716 6 FE 1s -0.0031 0.0001 -0.0001 0.9449 -0.0047 -0.4382 -1.7737 -0.0075 0.0103 0.3745 7 FE 2px 0.0000 -0.0023 0.0016 0.0000 0.0055 -0.0001 0.0000 0.0047 0.0018 -0.0002 8 FE 2px -0.0001 -0.0167 0.0117 0.0000 0.0401 -0.0005 -0.0002 0.0344 0.0129 -0.0014 9 FE 2px 0.0001 0.0128 0.0021 0.0000 -0.0189 0.0003 -0.0001 0.0266 0.0147 -0.0008 10 FE 2px 0.0001 -0.0090 -0.0192 0.0002 0.5459 -0.0100 0.0059 -1.0342 0.1267 0.0102 11 FE 2px 0.0000 -0.0717 0.0104 -0.0001 -1.9016 0.0300 -0.0097 1.4396 -0.7535 -0.0418 12 FE 2pz 0.0020 0.0000 0.0000 0.0003 -0.0001 -0.0053 0.0032 0.0000 -0.0001 -0.0100 13 FE 2pz 0.0144 0.0002 0.0000 0.0021 -0.0007 -0.0387 0.0235 -0.0004 -0.0006 -0.0733 14 FE 2pz 0.0037 -0.0001 0.0000 0.0464 0.0002 0.0207 0.0711 0.0004 -0.0006 -0.0275 15 FE 2pz -0.0343 -0.0003 0.0000 -0.4286 -0.0054 -0.4591 -0.7091 0.0009 0.0131 1.0899 16 FE 2pz 0.0136 -0.0003 -0.0001 0.4350 0.0336 2.3282 0.5351 -0.0053 -0.0237 -3.0646 17 FE 3d0 1.1871 -0.0147 -0.0040 -0.0228 -0.0004 -0.0313 -0.0321 0.0003 -0.0006 -0.1207 18 FE 3d0 0.4122 -0.0025 -0.0012 -0.0187 0.0000 -0.0060 -0.0325 -0.0004 -0.0002 -0.1347 19 FE 3d0 0.0457 0.0010 -0.0002 0.0913 -0.0064 -0.3696 0.3559 0.0008 0.0039 1.4459 20 FE 3d1+ 0.0095 1.0541 -0.6926 0.0002 0.0113 -0.0004 0.0009 -0.0382 0.0909 -0.0019 21 FE 3d1+ 0.0034 0.2697 -0.2189 -0.0006 -0.0324 0.0007 -0.0011 0.0475 0.0281 -0.0016 22 FE 3d1+ -0.0004 -0.0908 0.0137 -0.0015 0.2574 -0.0032 -0.0029 0.1895 -0.0981 0.0149 23 FE 3d2+ -0.0114 -0.7320 -1.0162 0.0004 0.0251 -0.0003 0.0006 0.0571 0.0521 -0.0012 24 FE 3d2+ -0.0040 -0.1823 -0.3134 0.0000 0.0170 0.0000 0.0001 -0.0378 0.0523 -0.0011 25 FE 3d2+ 0.0009 0.1174 -0.0144 -0.0018 -0.0843 0.0026 -0.0073 0.9351 -0.3872 0.0230 26 FE 4f0 -0.0026 -0.0002 0.0001 -0.0008 0.0001 0.0007 -0.0015 0.0006 0.0006 0.0041 27 FE 4f1+ 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0003 28 FE 4f2+ -0.0001 -0.0010 -0.0004 0.0001 -0.0001 -0.0003 0.0000 -0.0011 -0.0027 -0.0005 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0213 -0.0327 0.0108 0.0150 -0.0048 -0.0221 0.0424 -0.0389 0.0454 -0.0045 31 H1 1s 0.0071 -0.0566 0.0103 -0.0616 -0.0763 0.0313 -0.1804 0.3675 -0.2395 -0.1228 32 H2 1s 0.0426 0.0324 -0.0110 0.0294 0.0036 -0.0440 0.0830 0.0384 -0.0455 -0.0072 33 H2 1s 0.0148 0.0565 -0.0105 -0.1231 0.0763 0.0600 -0.3571 -0.3747 0.2443 -0.2365 34 O1 1s 0.0058 -0.0590 0.0027 0.0400 -0.0391 -0.0390 0.0604 -0.0502 0.0328 -0.0278 35 O1 1s -0.0308 0.0902 0.0031 -0.1268 0.2079 0.1214 -0.2259 0.0415 -0.0286 0.0497 36 O1 2px 0.0282 -0.0764 0.0146 -0.0262 0.0622 0.0216 -0.0309 0.1073 -0.1027 -0.0209 37 O1 2px 0.0387 -0.0844 0.0144 0.0033 0.1218 0.0490 0.0102 0.0723 -0.1456 0.0023 38 O1 2px 0.0189 0.0037 0.0007 0.2513 0.4291 -0.1089 0.7412 -1.8796 1.3392 -0.0518 39 O23 1s 0.0127 0.0589 -0.0029 0.0794 0.0372 -0.0793 0.1193 0.0506 -0.0340 -0.0578 40 O23 1s -0.0642 -0.0908 -0.0027 -0.2517 -0.2012 0.2502 -0.4481 -0.0435 0.0314 0.1037 41 O23 2px -0.0285 -0.0354 -0.1268 0.0255 0.1074 -0.0235 0.0293 -0.0532 -0.1228 0.0205 42 O23 2px -0.0397 -0.0324 -0.1262 -0.0042 0.0721 -0.0510 -0.0122 -0.0915 -0.1815 -0.0019 43 O23 2px -0.0192 0.0900 -0.0348 -0.2493 0.7536 0.0885 -0.7246 -0.3932 0.9528 0.1056 44 O23 2py -0.0482 -0.0666 0.0903 0.0454 0.0086 -0.0392 0.0517 0.1546 -0.0481 0.0403 45 O23 2py -0.0677 -0.0781 0.0896 -0.0060 0.0964 -0.0894 -0.0197 0.1342 -0.0623 0.0046 46 O23 2py -0.0339 -0.0486 0.0211 -0.4293 0.0656 0.1729 -1.2487 -1.9468 1.0156 0.0857 47 N1 1s -0.0002 -0.0185 0.0040 -0.0607 0.0205 -0.0321 -0.0722 0.0028 0.0122 -0.0273 48 N1 2px -0.0029 0.0549 -0.0208 0.0396 -0.1090 -0.0379 0.0837 -0.1889 -0.2645 -0.0393 49 N1 2px 0.0110 0.1090 -0.0079 -0.0048 -0.0167 -0.2099 0.1411 -0.9415 -0.6356 0.0324 50 N1 2py -0.0049 0.0968 -0.0059 0.0692 0.0414 -0.0686 0.1464 0.0931 0.2484 -0.0881 51 N1 2py 0.0194 0.1476 -0.0239 -0.0082 0.1720 -0.3632 0.2409 0.4742 0.6272 0.0068 52 N1 2pz 0.0161 0.0798 -0.0154 0.0853 0.0142 0.1611 0.1506 -0.0946 -0.1198 0.3986 53 N1 2pz -0.0175 0.1230 -0.0148 0.0516 0.0898 0.1521 0.1601 -0.2934 -0.3386 1.0181 54 N2 1s -0.0003 0.0185 -0.0041 -0.0304 -0.0214 -0.0157 -0.0362 -0.0039 -0.0121 -0.0132 55 N2 2px 0.0022 0.1114 -0.0160 -0.0399 -0.0176 0.0396 -0.0839 -0.0164 0.0837 0.0545 56 N2 2px -0.0105 0.1819 -0.0248 0.0045 0.1482 0.2069 -0.1384 -0.0640 0.2251 0.0149 57 N2 2pz 0.0085 -0.0798 0.0157 0.0430 -0.0105 0.0816 0.0755 0.0963 0.1233 0.2029 58 N2 2pz -0.0090 -0.1228 0.0153 0.0265 -0.0853 0.0808 0.0799 0.2980 0.3513 0.5212 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0085 0.0054 0.0534 0.0575 0.1266 0.1486 0.1841 0.2124 0.2187 0.2878 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0002 -0.0065 0.0046 0.1768 -0.0008 -0.0118 0.0193 -0.0002 0.0008 -0.0001 2 FE 1s 0.0002 0.0180 0.0089 0.3494 -0.0028 -0.0740 0.0305 -0.0012 0.0015 -0.0006 3 FE 1s 0.0016 -0.1423 0.0168 0.6149 0.0026 0.1942 0.0978 0.0031 0.0024 0.0018 4 FE 1s 0.0041 3.4151 -0.1343 -4.3166 -0.1409 -6.1486 1.4389 -0.0429 -0.0005 -0.0358 5 FE 1s 0.0213 -2.0716 0.0954 3.3455 0.0413 1.9740 -0.9289 0.0067 -0.0006 0.0086 6 FE 1s -0.0102 0.1069 -0.0151 -0.6101 0.0093 0.2884 0.2478 0.0053 0.0003 0.0018 7 FE 2px -0.0098 -0.0001 -0.0033 0.0000 -0.0276 0.0006 0.0000 0.0078 0.0007 0.0174 8 FE 2px -0.0717 -0.0004 -0.0245 0.0003 -0.2022 0.0041 -0.0003 0.0576 0.0051 0.1284 9 FE 2px -0.0253 0.0004 0.0101 -0.0004 -0.1541 0.0038 -0.0004 0.0529 0.0524 0.0832 10 FE 2px 0.5718 -0.0025 0.0451 0.0047 2.4469 -0.0592 0.0091 -0.8271 -1.1258 0.0958 11 FE 2px -2.0758 -0.0030 -1.4646 0.0381 0.0294 0.0121 -0.0050 0.0653 0.8376 -1.5158 12 FE 2pz 0.0002 0.0146 0.0001 0.0052 0.0007 0.0295 0.0019 0.0002 -0.0001 0.0000 13 FE 2pz 0.0018 0.1065 0.0008 0.0379 0.0055 0.2164 0.0144 0.0016 -0.0008 0.0003 14 FE 2pz 0.0008 0.0034 0.0012 0.0420 0.0032 0.1483 -0.0319 0.0004 -0.0009 0.0007 15 FE 2pz -0.0263 -1.1199 -0.0205 -0.9973 -0.0117 -0.5140 -0.8281 -0.0033 0.0039 0.0053 16 FE 2pz 0.0697 1.3281 0.0011 0.4324 -0.0201 -0.5950 0.0003 -0.0068 -0.0004 -0.0037 17 FE 3d0 0.0032 -0.1105 0.0012 0.0541 -0.0027 -0.1089 0.1542 0.0006 0.0011 -0.0002 18 FE 3d0 0.0030 0.0015 -0.0028 -0.0856 -0.0033 -0.1191 0.2333 0.0024 0.0017 -0.0012 19 FE 3d0 -0.0317 -0.2027 0.0363 1.1297 0.0268 1.2261 -4.3751 -0.0383 -0.0215 0.0039 20 FE 3d1+ -0.0418 -0.0007 -0.0188 -0.0011 -0.0667 0.0027 0.0005 -0.0709 0.0866 -0.0780 21 FE 3d1+ -0.0347 -0.0008 -0.0265 0.0054 0.0994 -0.0015 0.0023 -0.1343 0.0564 -0.0654 22 FE 3d1+ 0.6453 0.0091 0.9401 -0.0247 0.1025 -0.0265 -0.0207 2.0754 0.3002 1.4039 23 FE 3d2+ -0.0492 0.0003 -0.0379 -0.0002 0.0360 0.0008 0.0009 -0.1612 0.0379 0.0708 24 FE 3d2+ -0.0549 -0.0006 -0.0674 0.0032 -0.0655 0.0029 0.0014 -0.1574 -0.0563 0.0450 25 FE 3d2+ 0.9019 0.0116 0.9855 -0.0254 0.1851 -0.0258 -0.0301 3.2182 -0.4609 -2.0307 26 FE 4f0 -0.0007 -0.0017 0.0004 0.0037 0.0006 -0.0017 -0.0010 0.0001 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0009 -0.0014 0.0000 0.0003 0.0009 0.0056 0.0021 28 FE 4f2+ 0.0023 -0.0004 -0.0012 0.0000 0.0025 -0.0003 -0.0004 -0.0027 -0.0038 -0.0056 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0006 -0.0061 0.0021 -0.0009 0.0002 0.0003 30 H1 1s -0.0093 0.0722 0.0382 -0.0626 0.0161 0.0786 -0.0406 -0.0093 0.1761 -0.0216 31 H1 1s -0.1668 0.2174 0.0604 -0.4593 0.2463 0.8545 -0.1966 0.1750 2.3494 -0.7206 32 H2 1s 0.0088 0.1429 -0.0432 -0.1213 -0.0103 0.1555 -0.0789 0.0105 -0.1769 0.0229 33 H2 1s 0.1740 0.4182 -0.0935 -0.9043 -0.1855 1.7026 -0.3610 -0.1468 -2.3534 0.7448 34 O1 1s 0.0440 0.0208 0.0304 -0.0733 0.0526 0.0713 0.0251 -0.0208 0.0368 -0.0776 35 O1 1s -0.0965 -0.0538 -0.1019 0.2783 -0.5699 -0.6229 -0.0696 0.0609 -0.3446 1.1277 36 O1 2px 0.0160 -0.0836 -0.0722 -0.0639 0.0265 0.0181 0.0250 -0.0587 -0.2218 0.0438 37 O1 2px 0.0517 -0.1825 -0.1671 -0.0088 0.1008 0.0047 -0.0367 -0.2240 -0.7208 0.0041 38 O1 2px 0.7243 0.8408 0.7574 0.4051 -0.4179 -1.3113 -0.3053 -0.5839 -2.0713 2.1021 39 O23 1s -0.0421 0.0410 -0.0363 -0.1435 -0.0463 0.1444 0.0503 0.0236 -0.0377 0.0783 40 O23 1s 0.0919 -0.1038 0.1219 0.5472 0.5210 -1.2702 -0.1458 -0.0812 0.3506 -1.1379 41 O23 2px -0.1279 0.0832 -0.1531 0.0707 -0.0183 -0.0203 -0.0255 0.2106 -0.1011 0.0813 42 O23 2px -0.1964 0.1801 -0.3275 0.0233 0.0576 -0.0138 0.0367 0.5466 -0.2857 0.0590 43 O23 2px 2.4074 -0.8380 2.9974 -0.5005 -1.0585 1.3077 0.3159 1.4056 -1.7437 1.1528 44 O23 2py 0.0900 0.1457 0.0106 0.1127 0.0370 -0.0306 -0.0392 -0.1885 -0.1967 0.0064 45 O23 2py 0.1710 0.3131 -0.0041 0.0218 0.0789 -0.0118 0.0780 -0.5676 -0.6633 -0.0229 46 O23 2py -0.5476 -1.4840 -0.8786 -0.7007 0.2448 2.2639 0.5752 -1.4205 -1.3783 1.7942 47 N1 1s -0.0171 0.1034 -0.0254 0.0759 -0.0622 0.0377 0.0364 0.0090 -0.0060 -0.0731 48 N1 2px 0.3695 -0.0824 -0.1561 -0.1146 -0.1622 -0.0346 -0.0715 -0.1411 0.1053 0.0317 49 N1 2px 1.0253 -0.2404 -0.8026 -0.3960 -0.6250 -0.3168 -0.9718 -1.8854 0.6497 0.9976 50 N1 2py 0.0234 -0.1417 -0.0616 -0.1999 0.1167 -0.0717 -0.1267 0.0979 -0.0768 -0.0968 51 N1 2py 0.3117 -0.4023 0.1378 -0.7088 1.2235 -0.6395 -1.7251 1.3148 -0.3527 -0.0427 52 N1 2pz -0.1019 -0.0208 0.2236 -0.2224 -0.0284 -0.0002 0.2864 -0.0540 -0.0999 -0.1406 53 N1 2pz -0.3147 -0.2050 0.8336 -1.3617 0.4090 -0.6499 2.4234 -0.7242 -0.3202 0.0778 54 N2 1s 0.0181 0.0520 0.0279 0.0371 0.0633 0.0161 0.0182 -0.0085 0.0059 0.0729 55 N2 2px 0.2023 0.0824 -0.1219 0.1204 0.0230 0.0392 0.0727 0.0170 -0.0126 -0.0685 56 N2 2px 0.7856 0.2375 -0.2504 0.4196 0.7723 0.3202 0.9857 0.2286 0.0293 0.4640 57 N2 2pz 0.0871 -0.0099 -0.2307 -0.1026 0.0300 -0.0023 0.1416 0.0578 0.1008 0.1411 58 N2 2pz 0.2751 -0.1007 -0.8831 -0.6489 -0.4227 -0.3150 1.1984 0.7560 0.3352 -0.0814 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.3415 0.6517 0.7801 0.8358 0.9093 1.1502 1.1950 1.2355 1.2761 1.3166 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.1200 0.0440 0.0001 0.0025 -0.0006 -0.0001 -0.0132 0.0001 0.0001 0.0185 2 FE 1s 0.2315 0.1849 -0.0009 0.0714 -0.0004 0.0001 -0.0315 0.0002 0.0008 0.0890 3 FE 1s 0.4878 -0.2396 0.0046 -0.2703 -0.0040 -0.0007 -0.0563 0.0002 -0.0014 -0.1513 4 FE 1s -3.6174 2.3175 -0.0185 -0.0052 0.0144 0.0022 1.8850 0.0020 0.0007 1.3640 5 FE 1s -0.2255 -0.4371 0.0043 -0.0176 -0.0052 -0.0027 0.4515 -0.0014 -0.0079 -0.6146 6 FE 1s 0.3103 -0.2139 0.0008 -0.0009 0.0004 0.0005 -0.2445 0.0004 0.0024 0.1337 7 FE 2px -0.0001 -0.0002 -0.0271 -0.0002 -0.0136 -0.0120 0.0000 -0.0148 0.0038 0.0001 8 FE 2px -0.0004 -0.0014 -0.2042 -0.0012 -0.1031 -0.0923 0.0003 -0.1136 0.0299 0.0011 9 FE 2px -0.0013 0.0016 0.1240 0.0010 0.0495 0.0954 -0.0003 0.0863 -0.0108 -0.0008 10 FE 2px 0.0078 -0.0019 -0.0762 -0.0052 0.0901 -0.8512 0.0035 0.0263 0.3677 -0.0112 11 FE 2px 0.0032 0.0024 0.6204 0.0041 0.6256 0.4697 -0.0051 0.2929 -0.7221 0.0092 12 FE 2pz -0.0187 0.0384 -0.0002 -0.0024 0.0001 0.0001 -0.0057 0.0000 0.0000 -0.0026 13 FE 2pz -0.1377 0.2883 -0.0014 -0.0184 0.0006 0.0011 -0.0438 0.0004 0.0003 -0.0205 14 FE 2pz -0.1833 -0.1379 -0.0005 0.1232 -0.0005 -0.0015 0.0444 -0.0006 -0.0001 0.0287 15 FE 2pz 2.6427 -0.0740 0.0043 -0.0935 -0.0023 0.0021 -0.9303 0.0002 0.0025 -0.3344 16 FE 2pz -0.3283 -0.5097 0.0044 -0.7521 0.0003 0.0031 0.1080 -0.0030 -0.0066 -0.9902 17 FE 3d0 0.0338 -0.2325 -0.0019 0.8638 0.0002 -0.0049 0.1079 -0.0003 -0.0024 -0.0637 18 FE 3d0 0.1548 0.3563 0.0046 -1.5553 -0.0006 0.0071 -0.1267 0.0006 0.0036 0.1561 19 FE 3d0 -1.8386 -0.6422 -0.0085 2.0306 0.0029 -0.0066 -0.2314 -0.0052 -0.0073 -1.2366 20 FE 3d1+ -0.0014 0.0005 0.3296 -0.0003 -0.4696 -0.5233 -0.0024 0.0406 -0.1899 0.0049 21 FE 3d1+ 0.0047 -0.0033 -1.0091 0.0036 0.8268 1.2921 0.0052 -0.0734 0.4014 -0.0107 22 FE 3d1+ -0.0135 0.0046 1.0713 0.0026 -0.7599 -0.1971 -0.0027 0.4883 -0.2117 0.0045 23 FE 3d2+ -0.0009 -0.0001 0.0617 0.0018 -0.6361 0.4849 0.0025 0.1117 0.1594 -0.0058 24 FE 3d2+ 0.0020 0.0026 0.1563 -0.0062 1.4338 -1.1641 -0.0063 -0.2515 -0.3998 0.0154 25 FE 3d2+ -0.0046 -0.0069 -0.5831 0.0039 -2.0442 0.6895 0.0057 0.7430 0.2454 -0.0262 26 FE 4f0 0.0065 -0.0044 0.0004 0.0110 0.0002 0.0004 -0.0012 0.0006 -0.0002 0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0029 0.0030 -0.0002 -0.0001 -0.0068 0.0005 28 FE 4f2+ 0.0003 -0.0001 -0.0005 -0.0001 -0.0034 -0.0074 0.0001 -0.0059 0.0021 -0.0005 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0015 0.0001 0.0000 0.0001 -0.0006 0.0002 0.0030 30 H1 1s 0.0288 0.0842 0.1702 -0.0897 0.0374 -0.4479 0.7744 0.0852 0.7430 0.0712 31 H1 1s 1.4384 -0.3386 -0.1385 0.1204 0.2197 1.2002 -1.3936 -0.0718 -1.5529 -0.3406 32 H2 1s 0.0587 0.1657 -0.1705 -0.1792 -0.0369 0.4461 1.5297 -0.0836 -0.7566 0.2068 33 H2 1s 2.8843 -0.6759 0.1450 0.2327 -0.2242 -1.1955 -2.7425 0.0690 1.5703 -0.8268 34 O1 1s -0.0295 -0.0135 0.0183 0.0129 -0.0005 -0.1765 0.0201 -0.0145 0.0266 0.0247 35 O1 1s -0.0486 -0.0354 0.2502 -0.1171 0.0828 -0.0679 0.2223 -0.0098 0.3307 -0.0210 36 O1 2px -0.2465 0.0914 0.0833 -0.0391 -0.0642 -0.0102 -0.2603 0.0573 -0.3763 -0.0794 37 O1 2px -0.7190 0.0353 0.1136 0.1003 0.0151 -0.5134 0.2349 -0.1394 0.2745 0.1814 38 O1 2px -1.4449 0.2722 -0.0075 0.1295 -0.0612 -1.0819 0.8035 -0.1167 1.0853 0.0136 39 O23 1s -0.0593 -0.0273 -0.0189 0.0276 0.0019 0.1762 0.0403 0.0143 -0.0264 0.0506 40 O23 1s -0.0873 -0.0774 -0.2467 -0.2380 -0.0832 0.0674 0.4369 0.0100 -0.3357 -0.0251 41 O23 2px 0.2462 -0.0908 -0.2230 0.0370 0.2129 -0.0363 0.2551 0.0454 -0.1657 0.0921 42 O23 2px 0.7207 -0.0351 0.3424 -0.1016 -0.1936 -0.1478 -0.2314 0.0273 0.1030 -0.1890 43 O23 2px 1.4354 -0.2737 -0.6173 -0.1361 -1.4960 -0.4971 -0.7840 0.0115 0.9230 -0.0808 44 O23 2py 0.4266 -0.1553 0.2269 0.0667 -0.1985 0.0061 0.4405 0.0406 -0.3429 0.1625 45 O23 2py 1.2528 -0.0629 -0.0613 -0.1805 0.1261 -0.5042 -0.3987 -0.1766 0.2563 -0.3328 46 O23 2py 2.5028 -0.4651 0.3594 -0.2348 0.7857 -0.9583 -1.3709 -0.1404 0.7353 -0.0848 47 N1 1s -0.0280 0.1293 -0.1242 0.0417 -0.0502 -0.0195 -0.0024 -0.0129 0.0127 0.0244 48 N1 2px -0.0900 -0.5749 0.0392 -0.1426 0.2385 0.0269 -0.0376 1.2808 -0.7963 0.3569 49 N1 2px 0.0390 0.5053 -0.8041 0.3775 0.2536 0.0291 -0.1164 -1.2216 0.7033 -0.3187 50 N1 2py -0.1562 -0.9934 0.7020 -0.2434 0.1601 0.3806 -0.0600 -1.0376 0.0601 0.6576 51 N1 2py 0.0614 0.8741 -0.7586 0.6575 -0.7270 -0.0766 -0.2010 0.8584 0.2525 -0.6074 52 N1 2pz -0.0784 -0.5059 0.4004 -0.2414 0.2135 0.2647 0.2241 0.5601 0.4693 -1.3777 53 N1 2pz 0.7891 1.4671 -0.8181 -0.0585 -0.1769 -0.1424 -0.0021 -0.5139 -0.1193 1.9256 54 N2 1s -0.0143 0.0655 0.1231 0.0216 0.0499 0.0192 -0.0013 0.0129 -0.0124 0.0124 55 N2 2px 0.0901 0.5777 0.6194 0.1474 0.2549 0.3413 0.0357 -0.2613 -0.3540 -0.3890 56 N2 2px -0.0365 -0.5123 -1.0470 -0.3846 -0.5037 -0.0495 0.1199 0.1364 0.5747 0.3478 57 N2 2pz -0.0400 -0.2549 -0.3960 -0.1251 -0.2123 -0.2624 0.1099 -0.5660 -0.4846 -0.7039 58 N2 2pz 0.3889 0.7388 0.8109 -0.0239 0.1754 0.1415 -0.0033 0.5229 0.1387 0.9837 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.3247 1.3336 1.4396 1.6449 2.3026 2.4555 2.7244 2.7722 3.3540 5.0817 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0005 0.0002 -0.0006 0.0562 -0.3841 0.0117 -0.5994 0.0162 -0.7307 -0.0089 2 FE 1s -0.0025 0.0012 -0.0019 0.0841 -1.5457 0.0476 -2.4564 0.0667 -3.3646 -0.0436 3 FE 1s 0.0042 -0.0014 -0.0012 0.4868 1.3238 -0.0413 2.1058 -0.0582 4.1449 0.0586 4 FE 1s -0.0310 0.0018 0.0117 -3.0398 -1.6013 0.0381 -0.8618 0.0258 -4.9525 -0.2242 5 FE 1s 0.0181 -0.0010 0.0018 0.1517 1.1709 -0.0256 0.4660 -0.0125 0.9076 0.0651 6 FE 1s -0.0043 0.0000 -0.0012 0.1468 -0.1537 0.0024 0.0557 -0.0015 -0.0242 0.0052 7 FE 2px 0.0041 -0.0108 0.0872 0.0004 0.0038 0.2074 0.0001 -0.0549 0.0000 -0.0001 8 FE 2px 0.0310 -0.0835 0.6758 0.0030 0.0304 1.6774 0.0003 -0.4512 0.0002 -0.0007 9 FE 2px -0.0175 0.1227 -0.6262 -0.0026 -0.0390 -2.1190 -0.0038 0.4296 -0.0005 0.0002 10 FE 2px -0.3264 -0.4997 0.9058 0.0048 0.0164 0.9895 0.0451 1.4341 0.0017 0.0052 11 FE 2px 0.1883 0.3062 0.4201 0.0010 0.0052 0.2786 0.0099 0.2912 0.0005 0.0035 12 FE 2pz 0.0000 0.0001 -0.0005 0.0410 -0.1934 0.0028 0.1221 -0.0034 0.0133 -0.0003 13 FE 2pz 0.0001 0.0005 -0.0040 0.3214 -1.5532 0.0223 0.9998 -0.0275 0.1123 -0.0030 14 FE 2pz -0.0003 -0.0008 0.0058 -0.4707 1.9355 -0.0277 -1.1956 0.0329 -0.3855 0.0035 15 FE 2pz 0.0060 0.0018 -0.0135 2.1553 -1.1654 0.0230 -0.2953 0.0049 2.5003 0.0469 16 FE 2pz 0.0251 0.0011 0.0015 -0.2206 0.0359 0.0013 -0.2563 0.0063 0.1284 -0.0415 17 FE 3d0 0.0031 0.0001 -0.0008 0.1312 -0.0361 0.0005 0.0177 -0.0004 0.0265 0.0114 18 FE 3d0 -0.0060 -0.0003 0.0013 -0.2708 0.0030 -0.0006 0.0772 -0.0022 0.0185 -0.0353 19 FE 3d0 0.0316 -0.0001 0.0115 -2.0231 0.1034 0.0003 -0.3290 0.0093 -1.0168 0.0712 20 FE 3d1+ 0.1633 -0.1801 0.1152 0.0011 -0.0017 -0.0422 0.0034 0.1522 0.0000 0.0004 21 FE 3d1+ -0.3557 0.6392 -0.8912 -0.0054 0.0100 0.3547 -0.0212 -0.9125 -0.0004 -0.0029 22 FE 3d1+ 0.1626 0.2447 0.0501 0.0004 -0.0084 -0.4340 -0.0217 -0.6850 -0.0012 -0.0032 23 FE 3d2+ -0.1836 -0.1370 -0.0598 -0.0003 0.0000 0.0015 -0.0022 -0.0770 -0.0001 -0.0001 24 FE 3d2+ 0.4815 0.2737 0.5655 0.0025 -0.0034 -0.1335 0.0130 0.5065 0.0003 0.0015 25 FE 3d2+ -0.9037 0.7060 -0.9519 -0.0045 0.0161 0.7971 0.0169 0.4608 0.0009 0.0055 26 FE 4f0 -0.0003 -0.0003 0.0002 0.0172 -0.0141 0.0007 -0.0350 0.0004 0.1432 -1.0141 27 FE 4f1+ 0.0003 0.0085 -0.0273 0.0001 0.0001 0.0199 -0.0008 -0.0674 -0.0010 -0.0201 28 FE 4f2+ 0.0003 0.0122 0.0239 0.0004 -0.0010 -0.0030 0.0027 0.1005 -0.0005 -0.0486 29 FE 4f3+ 0.0003 -0.0002 -0.0002 0.0144 -0.0201 0.0004 -0.0380 0.0006 0.1330 0.9844 30 H1 1s -0.6245 0.1099 -0.5425 0.3699 0.0473 0.3192 -0.0870 0.0131 0.0986 -0.0015 31 H1 1s 1.4754 0.1911 -0.2355 0.9529 0.2331 0.4928 0.2113 0.3241 0.2952 0.0252 32 H2 1s 0.6260 -0.1083 0.5366 0.7466 0.0741 -0.3194 -0.1811 -0.0063 0.1967 -0.0030 33 H2 1s -1.4589 -0.1914 0.2235 1.9136 0.4359 -0.5096 0.3861 -0.3399 0.5889 0.0494 34 O1 1s -0.0068 -0.1229 0.0541 -0.2821 -0.4640 -0.5103 -0.7460 -1.6932 0.9531 -0.0007 35 O1 1s -0.1436 -0.0401 0.1213 -0.1804 -0.8767 -1.2517 -1.0970 -2.8833 1.9023 -0.0036 36 O1 2px 0.2825 0.1049 -0.6698 0.5175 0.0673 0.3181 -0.1819 -0.1644 0.1910 0.0015 37 O1 2px -0.2145 -0.4327 1.6008 -1.6292 -0.0675 -0.8302 0.4152 0.6178 -1.0901 -0.0119 38 O1 2px -0.8357 -0.2405 -0.1875 -0.7343 -0.2231 -0.5670 -0.3984 -0.5321 -0.3960 -0.0339 39 O23 1s 0.0048 0.1237 -0.0517 -0.5658 -0.9010 0.5494 -1.3458 1.7450 1.9117 0.0146 40 O23 1s 0.1470 0.0423 -0.1231 -0.3636 -1.6855 1.3188 -1.9373 2.9564 3.8145 0.0238 41 O23 2px 0.1478 -1.1123 -0.5742 -0.5232 -0.0558 0.2118 0.1817 0.0404 -0.1910 -0.0035 42 O23 2px -0.0890 1.6414 1.0268 1.6418 0.0368 -0.5813 -0.4112 -0.1359 1.0901 0.0176 43 O23 2px -1.2179 -0.4779 -1.1719 0.7308 0.2071 -0.3243 0.3669 -0.3871 0.3945 0.0271 44 O23 2py 0.2362 0.7618 -0.4348 -0.9051 -0.0987 0.2442 0.3066 -0.2290 -0.3310 -0.0042 45 O23 2py -0.1808 -1.4434 1.2287 2.8440 0.0695 -0.6164 -0.6827 0.8255 1.8890 0.0280 46 O23 2py -0.2667 -0.0035 0.4484 1.2749 0.3583 -0.4913 0.6445 -0.4257 0.6838 0.0494 47 N1 1s -0.0048 0.0218 -0.0265 -0.0210 -0.0125 0.0033 0.0015 -0.0148 -0.0003 0.0181 48 N1 2px -0.9297 -0.0068 0.1881 0.1346 -0.0898 0.0792 0.0194 -0.0286 -0.0142 0.0007 49 N1 2px 1.0606 -0.2717 -0.2367 -0.3646 -0.1295 -0.4895 -0.1723 -0.3313 -0.1691 -0.0027 50 N1 2py -0.0717 -0.1517 -0.0652 0.2323 -0.1567 0.0710 0.0330 -0.0596 -0.0246 0.0006 51 N1 2py -0.2729 0.5340 -0.2613 -0.6319 -0.2023 0.3128 -0.2724 0.1425 -0.2921 0.0063 52 N1 2pz 0.6060 -0.0516 0.0725 -0.0680 -0.1305 0.0727 -0.0109 -0.0593 -0.0468 0.0019 53 N1 2pz -0.6663 -0.1640 -0.1799 0.6092 0.1454 0.0729 0.2312 0.2095 -0.2624 -0.0335 54 N2 1s 0.0039 -0.0219 0.0268 -0.0103 -0.0063 -0.0026 0.0012 0.0144 0.0002 0.0003 55 N2 2px -0.4969 -0.1343 0.0414 -0.1339 0.0933 0.0965 -0.0208 -0.0643 0.0142 -0.0001 56 N2 2px 0.2686 0.3258 -0.3506 0.3623 0.1213 0.0160 0.1593 -0.0549 0.1689 -0.0030 57 N2 2pz -0.5515 0.0540 -0.0719 -0.0341 -0.0674 -0.0690 -0.0037 0.0595 -0.0234 0.0010 58 N2 2pz 0.5920 0.1614 0.1751 0.3053 0.0705 -0.0788 0.1061 -0.2170 -0.1317 -0.0177 Orbital 51 52 53 54 55 56 57 58 Energy 5.0859 5.1551 5.1731 5.4670 5.6424 40.2685 40.3265 56.2787 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0013 0.0025 0.0890 -0.0050 -0.0005 -0.0004 0.0053 2.3947 2 FE 1s -0.0064 0.0126 0.4568 -0.0055 -0.0025 0.0027 -0.0388 2.3099 3 FE 1s 0.0089 -0.0188 -0.6827 -0.0644 0.0042 -0.0046 0.0658 -1.3362 4 FE 1s -0.0170 0.0236 1.0227 0.4148 -0.0088 -0.0029 0.0416 0.9406 5 FE 1s 0.0047 -0.0014 -0.0752 -0.0758 0.0010 0.0087 -0.1252 -0.2734 6 FE 1s -0.0003 -0.0001 -0.0148 0.0093 0.0001 -0.0022 0.0321 0.0089 7 FE 2px -0.0018 0.0052 -0.0002 0.0001 0.0064 1.7535 0.1223 0.0000 8 FE 2px -0.0163 0.0495 -0.0018 0.0006 0.0624 1.1189 0.0781 0.0000 9 FE 2px 0.0262 -0.0546 0.0013 -0.0008 -0.0969 -0.5819 -0.0406 0.0000 10 FE 2px -0.0085 -0.3271 0.0125 -0.0020 0.3624 0.1508 0.0105 0.0000 11 FE 2px -0.0168 -0.0218 0.0004 -0.0007 -0.1067 0.0319 0.0022 0.0000 12 FE 2pz -0.0001 0.0000 -0.0006 -0.0148 0.0001 -0.1225 1.7562 -0.0188 13 FE 2pz -0.0005 0.0006 -0.0040 -0.1409 0.0007 -0.0789 1.1314 -0.0323 14 FE 2pz 0.0016 -0.0010 0.0632 0.2601 -0.0017 0.0425 -0.6099 0.0633 15 FE 2pz 0.0047 -0.0104 -0.6492 -0.8100 0.0079 -0.0166 0.2374 -0.2449 16 FE 2pz -0.0002 -0.0037 0.0024 0.0680 -0.0006 0.0029 -0.0416 0.0014 17 FE 3d0 0.0005 -0.0003 -0.0172 -0.0081 0.0002 -0.0003 0.0049 -0.0024 18 FE 3d0 -0.0015 0.0004 0.0311 0.0036 -0.0004 -0.0006 0.0092 -0.0125 19 FE 3d0 0.0018 0.0075 0.3035 0.1467 -0.0021 0.0089 -0.1278 0.1607 20 FE 3d1+ -0.0017 -0.0317 0.0013 -0.0002 0.0175 -0.0058 -0.0004 0.0000 21 FE 3d1+ -0.0079 0.2094 -0.0080 0.0015 -0.1529 0.0499 0.0035 0.0000 22 FE 3d1+ 0.0043 0.1240 -0.0015 0.0035 0.4117 -0.0408 -0.0029 0.0000 23 FE 3d2+ 0.0020 0.0195 -0.0008 0.0001 -0.0139 0.0012 0.0001 0.0000 24 FE 3d2+ -0.0020 -0.1298 0.0050 -0.0008 0.1168 -0.0187 -0.0013 0.0000 25 FE 3d2+ -0.0211 0.0135 -0.0017 -0.0030 -0.6700 0.0522 0.0036 0.0000 26 FE 4f0 -0.0377 0.0093 0.9692 0.1210 -0.0126 0.0000 -0.0011 0.0058 27 FE 4f1+ 1.1414 -0.8337 0.0328 -0.0092 0.0097 -0.0029 -0.0002 0.0000 28 FE 4f2+ 0.8335 1.1392 -0.0305 0.0141 0.0344 0.0022 0.0002 0.0000 29 FE 4f3+ 0.0254 0.0491 1.0011 0.1088 -0.0014 0.0001 -0.0012 0.0045 30 H1 1s -0.0085 0.0260 -0.0353 -0.0179 -0.0473 0.0228 -0.0030 -0.0058 31 H1 1s -0.0428 0.0691 -0.0967 -0.1501 -0.0182 0.0432 0.0207 -0.0719 32 H2 1s 0.0092 -0.0289 -0.0674 -0.0361 0.0481 -0.0219 -0.0107 -0.0117 33 H2 1s 0.0455 -0.0707 -0.1855 -0.3023 0.0224 -0.0469 0.0322 -0.1438 34 O1 1s 0.0213 0.2088 -0.2308 -0.0590 0.0898 0.0007 -0.0002 -0.0390 35 O1 1s 0.0502 0.3695 -0.4698 -0.1514 0.2739 -0.0611 0.0332 -0.1183 36 O1 2px -0.0139 0.0686 -0.0630 -0.0328 -0.0210 0.0248 -0.0064 -0.0102 37 O1 2px 0.0380 -0.2525 0.3265 0.1962 0.1095 -0.0782 -0.0136 0.1083 38 O1 2px 0.0349 0.0167 0.0858 0.1591 0.2419 -0.0600 -0.0369 0.1100 39 O23 1s -0.0141 -0.2285 -0.4417 -0.1263 -0.0851 -0.0006 -0.0005 -0.0780 40 O23 1s -0.0363 -0.4091 -0.9053 -0.3193 -0.2640 0.0533 0.0787 -0.2366 41 O23 2px 0.0122 0.0379 0.0595 0.0339 0.0114 0.0116 0.0089 0.0102 42 O23 2px -0.0155 -0.0954 -0.3141 -0.1995 -0.0023 -0.0484 0.0048 -0.1083 43 O23 2px 0.0310 0.0922 -0.0886 -0.1573 -0.1461 -0.0762 0.0274 -0.1100 44 O23 2py -0.0252 0.0626 0.1029 0.0585 -0.0326 0.0200 0.0154 0.0176 45 O23 2py 0.0630 -0.2629 -0.5410 -0.3460 0.1376 -0.0643 0.0097 -0.1875 46 O23 2py 0.0249 -0.0327 -0.1458 -0.2718 0.3685 -0.0332 0.0544 -0.1905 47 N1 1s 0.0231 -0.0046 -0.1913 1.6636 -1.2366 -0.0066 -0.0265 -0.0046 48 N1 2px 0.0047 0.0086 -0.0144 0.0931 -0.0459 0.0063 0.0079 0.0025 49 N1 2px -0.0011 0.0274 0.0446 -0.1056 0.0307 -0.0539 -0.0076 0.0506 50 N1 2py -0.0019 0.0099 -0.0251 0.1609 -0.0996 0.0055 0.0133 0.0044 51 N1 2py -0.0004 -0.0069 0.0810 -0.1840 -0.0659 0.0302 -0.0045 0.0876 52 N1 2pz 0.0061 0.0083 -0.0034 0.1205 -0.0676 0.0063 0.0074 0.0064 53 N1 2pz -0.0149 -0.0361 0.0026 -0.0438 -0.0351 0.0030 0.0317 0.0202 54 N2 1s -0.0222 -0.0334 -0.0832 0.8406 1.2260 0.0093 -0.0124 -0.0023 55 N2 2px 0.0011 0.0163 0.0130 -0.0935 -0.1082 0.0095 -0.0068 -0.0025 56 N2 2px 0.0005 0.0003 -0.0461 0.1059 -0.0424 -0.0015 0.0037 -0.0506 57 N2 2pz -0.0062 -0.0104 -0.0008 0.0606 0.0668 -0.0070 0.0030 0.0032 58 N2 2pz 0.0113 0.0409 -0.0003 -0.0210 0.0353 -0.0063 0.0153 0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1163 -1.5343 -0.9074 -0.7958 -0.7479 -0.7161 0.0000 0.0000 -0.1547 -0.0704 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0197 0.9558 0.0000 0.0000 1 FE 2py -0.1581 -0.0091 0.0131 -0.0114 -0.0047 0.0000 0.0009 0.0025 0.0055 -0.0048 2 FE 2py -1.0485 -0.0636 0.0933 -0.0819 -0.0340 0.0001 0.0070 0.0179 0.0403 -0.0349 3 FE 2py -0.5500 -0.0195 0.0318 -0.0645 -0.0502 0.0006 -0.0108 -0.0069 -0.0189 -0.0269 4 FE 2py -0.0053 0.0477 -0.0767 0.1083 0.0629 -0.0011 0.0174 -0.0074 0.5461 1.0357 5 FE 2py -0.0002 -0.0026 -0.0071 0.2192 0.2159 -0.0030 0.0526 0.0469 -1.9010 -1.4281 6 FE 3d2- -0.0012 -0.0200 0.0411 0.0885 -0.0345 0.0015 -1.2161 0.3677 -0.0223 0.0556 7 FE 3d2- -0.0004 -0.0175 0.0174 0.0845 -0.0106 0.0010 -0.3195 0.1003 -0.0160 -0.0373 8 FE 3d2- 0.0012 -0.0078 0.0445 0.1724 0.1474 -0.0017 0.0926 0.0666 0.0892 0.9288 9 FE 3d1- -0.0013 -0.0316 0.1215 0.0487 0.0808 -0.0016 -0.3887 -1.2155 0.0088 0.0392 10 FE 3d1- -0.0004 -0.0306 0.0643 0.0651 0.0919 -0.0013 -0.0947 -0.3100 -0.0336 -0.0470 11 FE 3d1- -0.0014 0.0007 0.0285 0.1421 0.1472 -0.0024 0.0601 0.0723 0.2560 -0.1882 12 FE 4f3- 0.0014 0.0000 0.0000 0.0004 0.0003 -0.0035 0.0001 0.0001 0.0000 0.0002 13 FE 4f2- 0.0011 0.0018 -0.0024 -0.0014 0.0038 -0.0002 -0.0012 -0.0002 0.0000 -0.0010 14 FE 4f1- 0.0010 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0004 -0.0003 -0.0002 0.0012 15 H2 1s -0.0003 -0.1723 -0.3300 -0.0215 0.0723 -0.0017 -0.0345 -0.0461 0.0069 -0.0656 16 H2 1s -0.0016 -0.0209 -0.1388 -0.1602 -0.0919 0.0003 -0.0701 -0.0672 0.1316 0.6379 17 O1 2py -0.0008 0.0038 -0.0720 0.2872 -0.3768 -0.3471 0.0464 -0.0598 0.0510 0.0720 18 O1 2py -0.0016 0.0012 -0.0553 0.2262 -0.3255 -0.2929 0.0426 -0.0624 0.0080 0.0860 19 O1 2py -0.0002 0.0007 -0.0105 -0.0948 -0.1877 -0.0822 -0.0381 -0.0436 0.3543 -0.3712 20 O23 1s -0.0069 0.6253 -0.0959 -0.0511 0.0172 -0.0014 -0.0776 -0.0660 0.0661 -0.0863 21 O23 1s 0.0098 -0.7348 0.1700 -0.0126 -0.1760 0.0038 0.1272 0.0916 -0.3564 0.0728 22 O23 2px 0.0039 0.0239 0.4057 -0.2098 0.2421 -0.6256 0.0041 0.1012 0.0089 -0.1538 23 O23 2px 0.0029 0.0029 0.3342 -0.1914 0.1872 -0.5276 0.0131 0.1082 0.0972 -0.1341 24 O23 2px 0.0000 0.0107 0.0629 -0.0078 0.0682 -0.1508 0.0304 0.0366 0.0695 1.9298 25 O23 2py 0.0055 0.0499 0.5600 0.1954 -0.2884 0.3648 0.0998 0.0554 0.1179 -0.1228 26 O23 2py 0.0014 0.0086 0.4683 0.1071 -0.2872 0.3073 0.1078 0.0621 0.1844 -0.0612 27 O23 2py -0.0001 0.0196 0.0892 -0.2054 -0.2486 0.0899 -0.0232 -0.0241 0.8297 2.6112 28 N1 1s -0.0028 -0.0014 0.0099 0.1474 0.1272 -0.0016 0.0212 0.0240 0.0369 -0.0067 29 N1 2px 0.0019 0.0004 -0.0231 -0.3755 -0.3242 -0.0005 -0.0719 -0.0643 0.0420 -0.0938 30 N1 2px 0.0014 0.0042 -0.0304 -0.3953 -0.3255 0.0067 -0.1048 -0.1026 0.1762 -0.4755 31 N1 2py 0.0032 0.0018 -0.0405 -0.6433 -0.5492 0.0098 -0.1154 -0.1195 -0.0613 0.0849 32 N1 2py 0.0047 -0.0094 -0.0347 -0.7934 -0.6729 0.0071 -0.2014 -0.1913 0.1872 0.4000 33 N1 2pz 0.0028 0.0006 -0.0302 -0.5422 -0.4491 0.0057 -0.0940 -0.1009 0.0196 0.1681 34 N1 2pz 0.0032 -0.0009 -0.0375 -0.5730 -0.5190 0.0071 -0.1541 -0.1461 0.1492 0.5195 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0029 0.0045 -0.0042 -0.0673 0.1247 36 N2 2py 0.0013 -0.0084 0.0091 -0.0550 -0.0552 0.0025 -0.0100 -0.0070 -0.0595 0.6157 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0410 -0.0089 -0.0014 0.0534 0.0731 0.1261 0.2107 0.2192 0.2879 0.7798 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0018 -0.0099 0.0003 -0.0032 0.0000 0.0277 0.0079 -0.0011 0.0173 0.0268 2 FE 2py -0.0135 -0.0720 0.0022 -0.0238 0.0000 0.2029 0.0577 -0.0078 0.1274 0.2024 3 FE 2py -0.0146 -0.0251 0.0009 0.0104 0.0002 0.1539 0.0508 -0.0547 0.0817 -0.1238 4 FE 2py -0.1313 0.5794 -0.0186 0.0405 -0.0030 -2.4485 -0.7699 1.1568 0.1137 0.0788 5 FE 2py 0.7329 -2.1006 0.0474 -1.4552 -0.0142 -0.0362 0.0164 -0.8291 -1.5186 -0.6091 6 FE 3d2- 0.0417 0.0422 -0.0011 0.0340 0.0003 0.0367 0.1486 0.0247 -0.0716 0.0605 7 FE 3d2- 0.0491 0.0515 -0.0015 0.0650 0.0006 -0.0640 0.1474 -0.0676 -0.0473 0.1317 8 FE 3d2- -0.4221 -0.9056 0.0237 -0.9815 -0.0116 0.1920 -3.2180 -0.3063 2.0510 -0.5493 9 FE 3d1- -0.0825 -0.0348 0.0012 -0.0149 -0.0001 0.0657 -0.0631 -0.0777 -0.0786 -0.3273 10 FE 3d1- -0.0235 -0.0313 0.0008 -0.0248 -0.0002 -0.0995 -0.1288 -0.0467 -0.0636 1.0251 11 FE 3d1- 0.1170 0.6505 -0.0160 0.9357 0.0097 -0.0962 2.0617 -0.4098 1.3890 -1.0869 12 FE 4f3- -0.0006 0.0003 0.0022 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0018 0.0000 0.0004 -0.0007 0.0023 0.0023 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0023 0.0001 0.0015 0.0000 0.0020 -0.0001 -0.0063 0.0018 -0.0039 15 H2 1s 0.0800 0.0146 -0.0007 -0.0684 -0.0007 0.0244 0.0325 0.3038 0.0391 0.2937 16 H2 1s -0.4227 0.3019 -0.0066 -0.1159 -0.0021 0.3865 -0.0805 4.0776 1.2752 -0.2513 17 O1 2py 0.0471 -0.0917 -0.0648 -0.0789 0.0659 0.0204 0.1620 -0.0130 0.0381 0.1804 18 O1 2py 0.0715 -0.1521 -0.1407 -0.1626 0.2024 -0.0054 0.4358 -0.0689 0.0329 -0.1902 19 O1 2py -0.1509 1.3932 0.6274 1.7603 -1.2925 0.5992 1.1312 0.4154 0.0501 0.3955 20 O23 1s 0.0580 -0.0757 0.0017 -0.0551 -0.0004 0.0872 0.0419 0.0624 0.1338 0.0320 21 O23 1s -0.0509 0.1673 -0.0057 0.1847 0.0018 -0.9657 -0.1593 -0.5905 -1.9577 0.4306 22 O23 2px 0.0488 0.0871 -0.1181 0.0050 0.1161 -0.0400 -0.1824 0.2051 0.0061 -0.2292 23 O23 2px 0.0639 0.1651 -0.2540 -0.0095 0.3547 -0.0826 -0.5409 0.6914 -0.0192 0.0634 24 O23 2px -1.0443 -0.5153 1.1548 -0.8334 -2.2857 -0.1837 -1.3681 1.4459 1.7912 -0.3402 25 O23 2py 0.1800 -0.0234 0.0669 -0.1450 -0.0688 -0.0287 0.0083 0.3296 0.0877 -0.0377 26 O23 2py 0.2552 0.0020 0.1426 -0.3287 -0.2087 -0.1554 -0.0643 1.0601 0.0313 -0.2687 27 O23 2py -2.1131 1.8013 -0.6943 1.9901 1.3329 0.8822 -0.1076 3.3350 3.2062 0.1999 28 N1 1s -0.0217 -0.0311 0.0011 -0.0464 -0.0003 0.1088 0.0146 0.0103 -0.1267 0.2124 29 N1 2px -0.2448 0.0349 0.3525 -0.0594 0.3090 -0.1203 0.1038 0.0717 -0.0975 -0.6946 30 N1 2px -0.6057 0.3537 1.0165 0.1393 1.2911 -1.2423 1.3516 0.2785 -0.0445 0.7398 31 N1 2py -0.0182 0.3887 -0.2135 -0.2181 -0.1815 0.0257 -0.0255 -0.0158 -0.0814 -0.8345 32 N1 2py -0.0735 1.3737 -0.6267 -0.6146 -0.7531 -0.8027 -0.3376 -0.2411 0.9543 1.6600 33 N1 2pz 0.2081 -0.1586 0.0030 0.3971 0.0039 0.0488 -0.0910 0.1794 -0.2435 -0.6826 34 N1 2pz 0.5870 -0.4955 0.0089 1.5043 0.0149 -0.7280 -1.2618 0.6298 0.1522 1.4057 35 N2 2py 0.2054 0.1788 0.1994 -0.0638 0.1778 0.1154 -0.1025 -0.0699 0.0439 0.1842 36 N2 2py 0.4953 0.4229 0.5825 -0.4534 0.7384 0.6689 -1.3383 -0.3610 0.5162 0.1888 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.9055 1.1525 1.2352 1.2652 1.2769 1.2933 1.3255 1.3325 1.4406 2.4530 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0142 -0.0119 -0.0149 0.0000 0.0036 0.0001 0.0041 -0.0107 -0.0875 0.2074 2 FE 2py 0.1076 -0.0914 -0.1144 -0.0003 0.0279 0.0009 0.0317 -0.0824 -0.6784 1.6779 3 FE 2py -0.0525 0.0951 0.0868 -0.0004 -0.0090 -0.0003 -0.0189 0.1221 0.6297 -2.1199 4 FE 2py -0.0832 -0.8537 0.0208 -0.0012 0.3599 0.0034 -0.3226 -0.5025 -0.9071 0.9844 5 FE 2py -0.6386 0.4681 0.3030 0.0011 -0.7165 -0.0074 0.1933 0.3069 -0.4189 0.2776 6 FE 3d2- -0.6059 -0.4866 -0.1093 -0.0004 -0.1619 -0.0009 0.1860 0.1330 -0.0600 -0.0022 7 FE 3d2- 1.4368 1.1674 0.2534 0.0013 0.4043 0.0025 -0.4891 -0.2773 0.5647 0.1357 8 FE 3d2- -2.0546 -0.6908 -0.7429 0.0120 -0.2488 -0.0077 0.9142 -0.6995 -0.9528 -0.7974 9 FE 3d1- 0.4438 -0.5207 0.0366 0.0035 -0.1887 -0.0041 0.1694 -0.1731 -0.1142 -0.0426 10 FE 3d1- -0.8286 1.2854 -0.0720 -0.0092 0.4010 0.0098 -0.3704 0.6342 0.8888 0.3589 11 FE 3d1- 0.7529 -0.1944 0.4884 -0.0025 -0.2047 -0.0046 0.1645 0.2488 -0.0485 -0.4318 12 FE 4f3- 0.0000 -0.0004 0.0002 -0.0188 0.0001 0.0012 0.0002 -0.0001 0.0000 -0.0004 13 FE 4f2- -0.0036 0.0076 0.0060 0.0004 -0.0017 0.0002 0.0004 -0.0120 0.0238 0.0040 14 FE 4f1- 0.0023 0.0027 0.0000 0.0000 -0.0067 0.0000 0.0016 0.0086 0.0267 0.0196 15 H2 1s 0.0677 0.7842 -0.1312 0.0148 -1.2827 -0.0192 1.0960 -0.1804 -0.9336 -0.5543 16 H2 1s 0.3900 -2.0932 0.0920 -0.0256 2.6639 0.0404 -2.5655 -0.3485 -0.4053 -0.8626 17 O1 2py -0.1625 -0.0221 0.0132 0.5661 0.0245 -0.1850 0.0114 -0.7678 0.1592 0.0353 18 O1 2py 0.1266 0.0736 0.0607 -0.7596 -0.0324 0.2298 -0.0014 1.2276 -0.1555 -0.1118 19 O1 2py 0.9836 0.0287 0.0480 0.5916 0.2517 0.0768 -0.5327 -0.2351 0.7140 -0.0193 20 O23 1s -0.0033 0.3057 0.0268 -0.0026 -0.0448 0.0008 0.0080 0.2114 0.0943 0.8980 21 O23 1s 0.1496 0.1207 0.0231 0.0037 -0.5719 -0.0065 0.2561 0.0685 0.2140 2.1927 22 O23 2px 0.1960 0.0104 0.0448 0.9589 -0.3242 -0.3115 0.2339 0.7781 0.4371 0.2461 23 O23 2px -0.1175 -0.5066 -0.1815 -1.2759 0.2324 0.3806 -0.1750 -1.4651 -1.2393 -0.6242 24 O23 2px -0.7929 -0.9668 -0.1455 1.0122 0.7275 0.1375 -0.2676 0.0078 -0.4580 -0.4789 25 O23 2py 0.0166 -0.0225 0.0940 -0.5458 -0.5578 0.1684 0.4343 -0.2368 1.0837 0.4966 26 O23 2py 0.0469 -0.7348 -0.1789 0.7352 0.3975 -0.2127 -0.3140 -0.0178 -2.4693 -1.3048 27 O23 2py 0.5960 -1.6141 -0.1772 -0.5989 1.7302 -0.0495 -1.5329 -0.4972 0.6427 -0.8684 28 N1 1s 0.0901 -0.0329 -0.0229 -0.0005 0.0214 0.0006 -0.0078 0.0379 0.0463 0.0049 29 N1 2px -0.1732 0.3832 -1.0269 0.4386 0.0367 1.3381 -0.0492 -0.1573 0.0619 0.0686 30 N1 2px 0.7407 -0.0775 0.8474 -0.4593 0.2669 -1.0563 -0.2999 0.5345 0.2654 0.3071 31 N1 2py -0.4364 0.4600 0.0876 -0.2388 -0.7396 -0.7713 -0.9793 -0.1885 -0.1165 0.1572 32 N1 2py 0.6080 -0.0529 -0.2370 0.2445 1.0031 0.6193 0.7092 0.3501 0.5430 -0.1377 33 N1 2pz -0.3818 0.4495 0.9672 -0.0130 0.8531 -0.0056 0.9798 -0.0823 -0.1258 0.1221 34 N1 2pz 0.3232 -0.2426 -0.8956 0.0111 -0.2505 0.0085 -1.0652 -0.2920 0.3057 0.1321 35 N2 2py -0.0685 -0.1017 0.9516 0.2478 -0.4152 0.7625 -0.4311 0.0357 -0.1114 0.0192 36 N2 2py -0.3371 0.0409 -0.8682 -0.2525 0.2794 -0.6095 0.6016 -0.2851 0.0418 -0.3349 Orbital 31 32 33 34 35 36 Energy 2.7732 5.0842 5.0893 5.1608 5.6431 40.2653 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0542 0.0013 0.0009 -0.0052 -0.0064 1.7578 2 FE 2py -0.4454 0.0126 0.0086 -0.0488 -0.0623 1.1216 3 FE 2py 0.4225 -0.0217 -0.0123 0.0556 0.0968 -0.5833 4 FE 2py 1.4375 0.0042 0.0061 0.3270 -0.3627 0.1511 5 FE 2py 0.2927 0.0163 0.0104 0.0200 0.1067 0.0320 6 FE 3d2- 0.0777 0.0017 0.0010 0.0192 -0.0139 -0.0012 7 FE 3d2- -0.5072 -0.0025 -0.0020 -0.1287 0.1169 0.0188 8 FE 3d2- -0.4619 -0.0169 -0.0081 0.0090 -0.6700 -0.0523 9 FE 3d1- 0.1517 0.0019 0.0011 0.0316 -0.0175 -0.0058 10 FE 3d1- -0.9120 0.0067 0.0030 -0.2092 0.1530 0.0500 11 FE 3d1- -0.6865 -0.0050 -0.0035 -0.1224 -0.4116 -0.0410 12 FE 4f3- -0.0009 -0.6932 1.2329 -0.0017 0.0053 0.0000 13 FE 4f2- -0.1010 0.7239 0.4084 1.1424 0.0329 -0.0021 14 FE 4f1- -0.0667 -0.9977 -0.5599 0.8311 -0.0099 -0.0029 15 H2 1s -0.0196 -0.0128 -0.0065 0.0459 -0.0824 -0.0391 16 H2 1s -0.5733 -0.0665 -0.0406 0.1237 -0.0340 -0.0771 17 O1 2py 0.0860 -0.0186 0.0059 -0.0009 -0.0150 0.0000 18 O1 2py -0.3060 0.0366 -0.0120 -0.0280 0.0408 -0.0057 19 O1 2py -0.0717 -0.0189 0.0116 -0.0528 0.1795 -0.0286 20 O23 1s 2.9665 0.0277 0.0179 0.3734 0.1525 -0.0012 21 O23 1s 5.0440 0.0669 0.0428 0.6633 0.4682 0.1016 22 O23 2px -0.2203 0.0090 0.0328 -0.0600 0.0318 0.0210 23 O23 2px 0.8070 -0.0269 -0.0690 0.2497 -0.1330 -0.0634 24 O23 2px -0.4085 -0.0380 0.0180 0.0308 -0.3660 -0.0293 25 O23 2py -0.2100 0.0200 -0.0052 -0.1056 0.0247 0.0364 26 O23 2py 0.7870 -0.0556 0.0015 0.3758 -0.1483 -0.1212 27 O23 2py -0.8526 -0.0416 -0.0506 -0.0487 -0.2753 -0.1080 28 N1 1s -0.0253 -0.0286 -0.0253 -0.0341 2.1298 -0.0146 29 N1 2px -0.0585 -0.0022 0.0068 -0.0120 0.0991 0.0064 30 N1 2px 0.1357 0.0118 -0.0236 0.0132 0.0662 0.0299 31 N1 2py -0.0956 -0.0006 -0.0053 -0.0229 0.1598 0.0143 32 N1 2py -0.1795 -0.0076 0.0127 -0.0144 0.0461 -0.0198 33 N1 2pz -0.1026 -0.0091 -0.0056 -0.0174 0.1162 0.0117 34 N1 2pz 0.3711 0.0161 0.0117 0.0710 0.0610 0.0090 35 N2 2py 0.0029 -0.0047 0.0021 -0.0014 -0.0058 0.0016 36 N2 2py -0.2075 0.0092 -0.0123 -0.0172 -0.0344 -0.0358 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6850 -3.1174 -3.1141 -0.8763 -0.7859 -0.7742 -0.7530 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.9912 1.2267 1.0023 1 FE 1s -0.6134 -0.0010 0.0004 -0.0965 -0.0003 -0.0007 -0.0174 0.0040 0.0005 0.0068 2 FE 1s -1.0884 -0.0001 0.0002 -0.2036 -0.0007 -0.0016 -0.0387 0.0070 0.0013 0.0116 3 FE 1s -0.7201 -0.0076 0.0030 -0.1913 -0.0010 -0.0015 -0.0382 0.0176 0.0001 0.0315 4 FE 1s -0.0269 0.0205 -0.0078 0.1392 0.0164 0.0050 0.5308 -0.0954 -0.0005 -0.1668 5 FE 1s 0.0259 0.0195 -0.0047 0.2243 -0.0238 -0.0093 -1.2035 0.0597 0.0023 0.1037 6 FE 1s 0.0003 0.0051 -0.0018 -0.0999 0.0033 0.0000 0.0759 -0.0056 0.0002 -0.0096 7 FE 2px 0.0000 -0.0621 -0.1453 0.0000 -0.0195 -0.0031 0.0006 0.0022 -0.0001 -0.0012 8 FE 2px 0.0000 -0.4119 -0.9644 0.0000 -0.1400 -0.0219 0.0041 0.0159 -0.0008 -0.0089 9 FE 2px 0.0000 -0.2161 -0.5069 0.0001 -0.0628 -0.0429 0.0025 -0.0078 -0.0047 0.0044 10 FE 2px 0.0000 0.0007 -0.0016 0.0002 0.1787 -0.1157 -0.0021 -0.0776 -0.0088 0.0433 11 FE 2px 0.0001 0.0007 0.0011 -0.0022 0.2012 0.3894 -0.0095 0.0852 0.0265 -0.0483 12 FE 2pz 0.0000 0.1453 -0.0619 -0.0047 0.0004 0.0001 0.0143 0.0004 0.0000 0.0006 13 FE 2pz -0.0002 0.9639 -0.4109 -0.0338 0.0032 0.0009 0.1023 0.0023 0.0000 0.0041 14 FE 2pz -0.0008 0.5099 -0.2178 -0.0652 0.0028 0.0006 0.0959 -0.0037 0.0001 -0.0068 15 FE 2pz 0.0053 -0.0196 0.0062 0.3746 -0.0235 -0.0051 -0.6468 0.0827 -0.0011 0.1469 16 FE 2pz -0.0057 -0.0096 0.0030 0.2311 -0.0043 0.0010 -0.0252 0.0037 -0.0008 0.0067 17 FE 3d0 -0.0011 0.0009 -0.0005 -0.0443 -0.0024 -0.0034 -0.1178 -0.6135 0.0060 -1.0945 18 FE 3d0 -0.0018 0.0058 -0.0023 -0.0314 -0.0003 -0.0016 -0.0346 -0.1983 0.0019 -0.3519 19 FE 3d0 -0.0040 0.0125 -0.0048 -0.3197 0.0161 0.0031 0.5012 -0.0452 0.0000 -0.0788 20 FE 3d1+ -0.0002 -0.0008 -0.0019 -0.0006 -0.0372 0.1212 0.0002 -0.7536 -0.9287 0.4174 21 FE 3d1+ -0.0011 -0.0008 -0.0018 -0.0026 0.0000 0.1296 -0.0015 -0.1834 -0.2869 0.1009 22 FE 3d1+ 0.0004 -0.0015 -0.0021 -0.0030 0.1218 0.4205 -0.0084 0.1644 0.0506 -0.0923 23 FE 3d2+ -0.0001 0.0000 0.0001 0.0004 0.0792 -0.1104 -0.0020 0.8248 -0.8266 -0.4669 24 FE 3d2+ -0.0005 0.0000 -0.0001 -0.0002 0.0273 -0.1035 -0.0002 0.2036 -0.2588 -0.1151 25 FE 3d2+ 0.0002 0.0011 0.0019 -0.0010 0.0665 0.0080 -0.0020 -0.0237 0.0050 0.0133 26 FE 4f0 0.0002 0.0008 -0.0005 0.0013 0.0005 0.0012 0.0035 -0.0002 0.0001 -0.0007 27 FE 4f1+ 0.0000 -0.0012 0.0006 -0.0005 -0.0007 0.0007 0.0004 0.0001 -0.0001 -0.0001 28 FE 4f2+ 0.0000 0.0002 -0.0002 0.0007 -0.0029 0.0003 -0.0005 0.0008 -0.0002 -0.0003 29 FE 4f3+ 0.0001 0.0003 -0.0007 0.0012 0.0001 0.0000 0.0033 -0.0004 0.0000 -0.0006 30 O1 2pz -0.0007 -0.0035 -0.0027 0.1747 0.4194 -0.2125 0.2608 -0.1184 0.0128 0.0024 31 O1 2pz 0.0000 -0.0032 -0.0026 0.1424 0.3607 -0.1408 0.2114 -0.1121 0.0117 0.0073 32 O1 2pz -0.0018 0.0018 -0.0017 -0.1767 -0.0273 -0.2054 0.3557 -0.0845 -0.0191 -0.0085 33 O23 2pz -0.0013 -0.0025 0.0053 0.3427 -0.3957 0.2237 0.5506 0.0358 -0.0126 -0.1506 34 O23 2pz 0.0003 -0.0017 0.0044 0.2801 -0.3417 0.1502 0.4499 0.0406 -0.0116 -0.1361 35 O23 2pz -0.0030 0.0052 -0.0015 -0.3579 0.0563 0.2133 0.7048 0.0121 0.0192 -0.1197 36 N1 1s -0.0021 0.0019 -0.0024 0.1146 0.0449 0.1034 -0.1028 0.0218 0.0047 -0.0020 37 N1 2px -0.0002 -0.0013 0.0015 -0.2792 -0.0990 -0.2533 0.2545 -0.0592 -0.0245 0.0119 38 N1 2px 0.0003 -0.0003 0.0022 -0.2674 -0.2484 -0.4580 0.2823 -0.1400 -0.0346 0.0448 39 N1 2py -0.0003 -0.0022 0.0030 -0.4829 -0.2032 -0.4434 0.4414 -0.1032 -0.0142 0.0211 40 N1 2py 0.0008 -0.0007 0.0030 -0.4654 -0.1618 -0.4204 0.4759 -0.1372 -0.0324 0.0183 41 N1 2pz -0.0003 -0.0015 0.0023 -0.3928 -0.1659 -0.3649 0.3432 -0.0900 -0.0235 0.0042 42 N1 2pz 0.0015 -0.0040 0.0038 -0.4237 -0.1850 -0.4459 0.4336 -0.1384 -0.0352 0.0415 43 N2 1s -0.0011 0.0018 0.0009 0.0582 -0.0494 -0.1038 -0.0476 -0.0152 -0.0048 0.0138 44 N2 2px 0.0000 0.0025 0.0012 0.2834 -0.2484 -0.5130 -0.2360 -0.0916 -0.0251 0.0735 45 N2 2px -0.0007 0.0024 0.0025 0.2728 -0.2882 -0.5953 -0.2547 -0.1449 -0.0456 0.1157 46 N2 2pz 0.0000 -0.0017 -0.0010 -0.1994 0.1813 0.3660 0.1579 0.0602 0.0241 -0.0574 47 N2 2pz 0.0011 -0.0033 -0.0009 -0.2153 0.2032 0.4476 0.2004 0.1151 0.0357 -0.0832 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1792 -0.1374 -0.1043 -0.0338 -0.0261 -0.0010 -0.0007 0.0701 0.0840 0.1356 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0148 -0.0001 -0.0097 -0.0002 -0.0055 0.0290 -0.0108 0.1693 -0.0011 -0.0008 2 FE 1s -0.0296 -0.0001 -0.0170 -0.0004 0.0026 0.0647 -0.0240 0.3244 -0.0020 -0.0013 3 FE 1s -0.0477 -0.0001 -0.0431 -0.0016 -0.0712 0.0766 -0.0287 0.6335 -0.0042 -0.0035 4 FE 1s 0.4230 0.0001 0.5195 0.0078 0.9613 0.5967 -0.2185 -4.5217 0.0278 0.0252 5 FE 1s -6.6701 -0.0183 -7.8089 0.1472 5.7158 -12.5278 4.6794 1.2328 0.0922 0.1882 6 FE 1s 0.9230 0.0138 -8.2453 0.0628 3.3025 -4.2475 1.5868 0.2826 0.0085 0.0194 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 0.0009 0.0026 -0.0002 -0.0139 -0.0221 8 FE 2px 0.0001 -0.0184 0.0000 -0.0072 0.0001 0.0069 0.0194 -0.0013 -0.1020 -0.1625 9 FE 2px 0.0000 -0.0127 -0.0001 -0.0322 0.0004 -0.0107 -0.0280 -0.0007 -0.0975 -0.1003 10 FE 2px -0.0014 0.1940 0.0003 0.6243 -0.0067 0.2320 0.6016 0.0225 2.3646 1.6574 11 FE 2px -0.0107 4.1469 0.0101 2.3562 -0.0211 0.7147 1.8944 -0.0008 0.8760 -2.5214 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0003 0.0097 -0.0036 0.0122 0.0000 0.0001 13 FE 2pz -0.0359 0.0000 -0.0222 -0.0003 -0.0024 0.0711 -0.0265 0.0894 -0.0001 0.0007 14 FE 2pz 0.0226 0.0000 0.0173 0.0003 -0.0112 -0.0770 0.0286 0.0339 0.0003 0.0012 15 FE 2pz -0.3319 -0.0021 -0.2440 -0.0064 0.0141 1.3262 -0.4953 -1.4640 -0.0107 -0.0380 16 FE 2pz 3.2985 0.0062 5.1167 -0.0809 -3.1249 7.4896 -2.7945 -0.4320 -0.0280 -0.0560 17 FE 3d0 -0.0364 0.0000 -0.0407 -0.0009 -0.0828 0.0642 -0.0242 -0.0209 0.0003 0.0004 18 FE 3d0 0.0020 -0.0001 -0.0076 -0.0001 -0.0452 -0.0143 0.0051 -0.0255 0.0006 0.0004 19 FE 3d0 0.5571 0.0025 0.4738 0.0031 -0.3918 -2.1269 0.7934 0.9382 -0.0011 0.0098 20 FE 3d1+ 0.0003 -0.0501 0.0000 0.0591 -0.0006 0.0020 0.0053 -0.0019 -0.0076 -0.0828 21 FE 3d1+ -0.0003 -0.0031 -0.0002 0.0457 -0.0010 0.0010 0.0001 0.0041 -0.0010 0.0503 22 FE 3d1+ 0.0008 -0.6896 -0.0020 -0.5071 0.0075 -0.0755 -0.2045 0.0022 0.0789 0.0818 23 FE 3d2+ 0.0002 0.0050 0.0002 0.0938 -0.0007 -0.0056 -0.0159 -0.0008 -0.0032 0.0579 24 FE 3d2+ 0.0000 -0.0206 0.0000 0.0320 -0.0002 -0.0027 -0.0082 0.0014 -0.0030 0.0073 25 FE 3d2+ -0.0015 0.4677 0.0016 0.2364 0.0010 0.1261 0.3330 0.0043 0.3119 -1.0721 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0005 0.0007 -0.0001 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0006 0.0028 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0007 -0.0006 -0.0020 -0.0003 0.0005 0.0019 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 -0.0003 0.0016 0.0007 -0.0001 30 O1 2pz -0.0283 -0.0582 -0.0016 0.0454 0.0764 0.0874 0.0635 0.0728 0.0528 -0.1199 31 O1 2pz -0.0428 -0.0726 -0.0082 0.0479 0.1233 0.1626 0.0719 0.0667 0.1431 -0.2804 32 O1 2pz 0.4399 -0.5543 0.3787 -0.7458 -0.7705 -1.2709 -0.6242 0.8709 -2.4714 1.0927 33 O23 2pz -0.0573 0.0580 -0.0028 -0.0449 0.1549 0.0802 -0.1253 0.1458 -0.0549 0.1188 34 O23 2pz -0.0863 0.0723 -0.0161 -0.0475 0.2490 0.1952 -0.2041 0.1339 -0.1456 0.2798 35 O23 2pz 0.8730 0.5598 0.7622 0.7304 -1.5557 -1.4487 1.6305 1.7837 2.4405 -1.1368 36 N1 1s -0.0497 -0.0115 -0.0333 0.0052 0.0271 0.1090 -0.0276 0.0983 -0.0212 -0.0934 37 N1 2px 0.0048 0.1102 0.0081 -0.3614 -0.0867 -0.1785 -0.2501 -0.1386 0.3182 -0.0729 38 N1 2px 0.0000 0.0160 0.0047 -1.0704 -0.3146 -0.5585 -0.7742 -0.6472 1.5274 -0.0255 39 N1 2py 0.0095 -0.0921 0.0142 0.2492 -0.1595 -0.1607 -0.0472 -0.2417 -0.1043 0.0360 40 N1 2py 0.0021 -0.2795 0.0105 0.8101 -0.5704 -0.4855 -0.0870 -1.1244 -0.1945 0.6073 41 N1 2pz 0.1205 -0.0137 0.1815 -0.1624 0.3184 -0.2238 0.2905 -0.0770 -0.0756 0.0975 42 N1 2pz 0.0102 -0.0957 0.1696 -0.4334 0.9131 -0.4895 0.8666 -0.5690 -0.1941 1.0818 43 N2 1s -0.0251 0.0116 -0.0168 -0.0059 0.0135 0.0484 -0.0309 0.0498 0.0200 0.0926 44 N2 2px -0.0053 -0.0241 -0.0081 0.0351 0.0912 -0.0079 -0.2474 0.1405 0.0664 -0.0065 45 N2 2px 0.0000 -0.2336 -0.0057 0.1704 0.3267 0.0001 -0.7205 0.6599 0.5870 0.5144 46 N2 2pz 0.0608 0.0131 0.0916 0.1692 0.1585 -0.2121 -0.1269 -0.0381 0.0759 -0.0975 47 N2 2pz 0.0062 0.0931 0.0873 0.4533 0.4565 -0.5768 -0.4670 -0.2864 0.1941 -1.0917 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1696 0.2095 0.2657 0.3378 0.3419 0.7404 0.7869 0.9702 1.2042 1.2176 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0464 0.0465 -0.0004 0.1504 0.0205 -0.0001 0.0105 -0.0005 0.0145 0.1215 2 FE 1s -0.1066 0.0564 -0.0009 0.2941 0.0404 0.0007 -0.0773 0.0001 0.0399 0.3276 3 FE 1s -0.1018 0.3264 -0.0008 0.5941 0.0801 -0.0047 0.4894 -0.0047 0.0250 0.2215 4 FE 1s -0.5823 -3.9244 0.0038 -3.5837 -0.4824 0.0390 -3.6905 0.0208 -0.2585 -2.2265 5 FE 1s -27.1436 29.5732 -0.0894 -6.0197 -0.9184 -0.1110 9.9391 -0.0368 -0.6573 -5.0277 6 FE 1s -2.2185 1.3877 -0.0073 -1.0340 -0.1474 0.0021 -0.2637 0.0018 0.0351 0.3734 7 FE 2px -0.0001 0.0000 -0.0093 0.0045 -0.0330 -0.0261 -0.0002 0.0060 -0.0046 0.0005 8 FE 2px -0.0004 -0.0003 -0.0685 0.0335 -0.2441 -0.1970 -0.0019 0.0453 -0.0354 0.0037 9 FE 2px -0.0005 0.0002 -0.0825 0.0287 -0.2169 0.1116 0.0000 -0.0074 0.0798 -0.0091 10 FE 2px 0.0031 0.0026 1.6399 -0.6097 4.4863 -0.8299 -0.0041 -0.4790 -0.4706 0.0514 11 FE 2px -0.0145 0.0050 0.8801 -0.2560 1.8200 1.2166 0.0154 0.0773 0.3781 -0.0447 12 FE 2pz -0.0112 0.0122 -0.0001 -0.0241 -0.0033 0.0005 -0.0400 0.0001 -0.0008 -0.0060 13 FE 2pz -0.0821 0.0899 -0.0006 -0.1779 -0.0240 0.0038 -0.3014 0.0009 -0.0058 -0.0452 14 FE 2pz -0.1571 0.0335 -0.0012 -0.2886 -0.0407 -0.0015 0.0885 -0.0001 -0.0211 -0.1704 15 FE 2pz 4.8031 0.7388 0.0252 6.8058 0.9379 -0.0206 1.9364 -0.0085 0.4551 3.7528 16 FE 2pz 7.3669 -6.6860 0.0227 2.0557 0.3046 0.0060 -0.5416 0.0032 0.0893 0.5614 17 FE 3d0 0.0220 0.1158 -0.0004 -0.2020 -0.0280 0.0002 -0.1434 0.0018 0.0856 0.6906 18 FE 3d0 -0.0154 0.1547 -0.0001 -0.0392 -0.0051 0.0002 0.2874 -0.0032 -0.2404 -1.9368 19 FE 3d0 -2.4937 -8.2257 -0.0042 -2.1128 -0.2799 0.0419 -3.9722 0.0146 0.0649 0.3620 20 FE 3d1+ 0.0002 -0.0004 -0.1266 -0.0028 0.0074 0.2365 0.0023 -0.3612 -0.7257 0.0860 21 FE 3d1+ -0.0005 0.0017 -0.0764 -0.0084 0.0948 -0.8054 -0.0088 0.7746 1.6761 -0.1970 22 FE 3d1+ 0.0019 -0.0066 3.0815 0.6221 -4.6321 1.6172 0.0145 -1.3054 -0.5726 0.0705 23 FE 3d2+ 0.0008 -0.0004 -0.1479 -0.0030 0.0175 -0.1376 -0.0033 -0.7533 0.3093 -0.0356 24 FE 3d2+ -0.0003 0.0001 -0.1771 0.0028 0.0006 0.4857 0.0092 1.6350 -0.7139 0.0810 25 FE 3d2+ -0.0147 0.0028 5.0004 -0.0620 0.3266 0.0609 -0.0005 -2.0167 -0.0856 0.0093 26 FE 4f0 -0.0037 -0.0041 0.0000 -0.0033 -0.0012 0.0004 -0.0037 0.0000 -0.0016 -0.0180 27 FE 4f1+ 0.0008 -0.0003 0.0014 0.0010 -0.0063 0.0012 -0.0002 0.0019 0.0095 -0.0009 28 FE 4f2+ -0.0003 0.0002 0.0023 -0.0004 0.0065 -0.0019 0.0003 -0.0004 -0.0048 0.0006 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 0.0011 -0.0003 0.0003 0.0004 0.0012 0.0099 30 O1 2pz -0.0835 -0.0030 -0.0815 0.1681 -0.1384 -0.0625 0.0088 -0.0851 0.1867 -0.1524 31 O1 2pz -0.2004 -0.0309 -0.2158 0.4162 -0.4610 -0.0530 0.1847 0.0349 0.2671 0.2909 32 O1 2pz 1.9461 -4.2243 -2.1855 -0.2390 -0.3390 -0.5182 -2.2459 0.7587 0.0917 0.4789 33 O23 2pz -0.1672 -0.0056 0.0814 0.2713 0.1978 0.0627 0.0211 0.0823 -0.2336 -0.2281 34 O23 2pz -0.4025 -0.0606 0.2163 0.6237 0.6031 0.0468 0.3733 -0.0349 -0.1510 0.6506 35 O23 2pz 3.8783 -8.4485 2.2027 -0.6249 0.2500 0.5936 -4.4719 -0.7390 0.0955 0.9783 36 N1 1s 0.0374 -0.0386 0.0048 -0.0424 0.0740 -0.1244 -0.1565 0.0010 -0.0276 -0.0124 37 N1 2px -0.0149 -0.1320 -0.1292 -0.1472 0.0893 0.0282 0.5696 0.1641 0.2197 0.2416 38 N1 2px 0.0189 -1.3113 -2.2676 0.4887 0.4651 -1.0864 -1.0937 0.4321 0.1535 0.1543 39 N1 2py -0.0269 -0.2286 0.1393 -0.2326 -0.0220 0.7010 0.9930 -0.2759 0.3453 0.4367 40 N1 2py 0.0196 -2.2704 2.3964 0.9746 -0.2702 -0.7133 -1.8814 -0.5817 -0.1250 0.3002 41 N1 2pz 0.2398 0.0114 -0.0927 -0.1762 0.0800 0.4921 0.5662 0.1338 0.2495 -0.7166 42 N1 2pz 2.3502 1.9872 -0.9649 0.3728 0.9074 -1.0160 -0.9199 0.1493 -0.0541 0.5017 43 N2 1s 0.0196 -0.0196 -0.0050 -0.0050 -0.0800 0.1272 -0.0761 -0.0007 0.0242 -0.0105 44 N2 2px 0.0149 0.1324 0.0569 0.1236 0.0810 0.6421 -0.5619 -0.1555 0.3208 -0.3108 45 N2 2px -0.0105 1.3091 0.9303 -0.5121 -0.2283 -1.1980 1.0676 -0.2966 -0.1048 -0.1540 46 N2 2pz 0.1196 0.0053 0.0927 -0.0669 -0.1134 -0.5020 0.2739 -0.1356 -0.3503 -0.3042 47 N2 2pz 1.1662 0.9931 0.9741 0.3498 -0.8066 1.0337 -0.4432 -0.1468 0.1136 0.2372 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 1.2812 1.2934 1.2984 1.4510 1.4835 2.3110 2.3606 3.1344 5.0824 5.0938 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0022 -0.0705 0.0018 -0.0156 -0.0005 0.1209 0.0098 1.0191 0.0006 0.0415 2 FE 1s 0.0052 -0.1628 0.0040 0.0162 -0.0006 0.4712 0.0384 4.5238 0.0032 0.2049 3 FE 1s 0.0079 -0.2643 0.0078 -0.3346 -0.0058 -0.3411 -0.0288 -5.0591 -0.0042 -0.2775 4 FE 1s -0.0339 1.1887 -0.0313 1.8082 0.0328 -0.6872 -0.0480 6.4436 0.0100 0.5217 5 FE 1s -0.1098 3.3077 -0.0816 -8.0796 -0.1064 -10.1619 -0.7662 -3.7739 0.0481 0.5238 6 FE 1s -0.0304 0.8371 -0.0268 -0.2801 -0.0033 -0.9535 -0.0715 0.2512 0.0040 0.0754 7 FE 2px -0.0025 -0.0002 -0.0042 0.0003 -0.0060 -0.0177 0.2329 -0.0001 0.0021 0.0006 8 FE 2px -0.0195 -0.0019 -0.0323 0.0020 -0.0474 -0.1426 1.8762 -0.0010 0.0199 0.0063 9 FE 2px 0.0281 0.0034 0.0602 -0.0048 0.1884 0.1784 -2.3414 0.0013 -0.0331 -0.0137 10 FE 2px -0.0312 -0.0075 -0.2188 0.0471 -2.7829 -0.2169 2.8265 -0.0016 0.0931 0.0861 11 FE 2px -0.5518 -0.0316 -0.4635 -0.0030 0.2141 -0.0638 0.8302 -0.0006 0.0094 -0.0020 12 FE 2pz 0.0001 -0.0010 0.0001 -0.0384 -0.0006 0.2269 0.0173 -0.0331 -0.0002 -0.0029 13 FE 2pz 0.0006 -0.0080 0.0007 -0.2986 -0.0045 1.8237 0.1392 -0.2754 -0.0018 -0.0264 14 FE 2pz -0.0051 0.1497 -0.0044 0.2520 0.0045 -2.2760 -0.1730 0.5347 0.0053 0.0610 15 FE 2pz 0.0611 -1.9813 0.0507 -1.0528 -0.0254 3.7734 0.2819 -4.2371 -0.0231 -0.5542 16 FE 2pz 0.0600 -1.7084 0.0501 1.5159 0.0186 3.0624 0.2304 0.2242 -0.0130 -0.2027 17 FE 3d0 0.0128 -0.4003 0.0100 0.3303 0.0032 0.0338 0.0023 -0.1429 -0.0014 -0.0280 18 FE 3d0 -0.0357 1.1235 -0.0281 -0.8916 -0.0086 -0.2883 -0.0206 0.6957 0.0054 0.1116 19 FE 3d0 0.0568 -1.5808 0.0469 1.4624 0.0193 -0.7986 -0.0593 1.9707 0.0063 0.1624 20 FE 3d1+ -0.1502 -0.0132 -0.0167 0.0025 -0.0722 -0.0017 0.0243 0.0004 0.0089 0.0025 21 FE 3d1+ 0.4425 0.0364 0.1516 -0.0119 0.5741 0.0079 -0.1072 -0.0006 -0.0200 -0.0139 22 FE 3d1+ -1.7098 -0.0613 0.2826 -0.0239 1.4632 0.0859 -1.1111 0.0015 -0.0597 -0.0388 23 FE 3d2+ -0.1432 -0.0007 0.0586 -0.0032 0.1270 -0.0007 0.0097 0.0001 0.0003 -0.0016 24 FE 3d2+ 0.3115 -0.0018 -0.2455 0.0118 -0.6009 0.0019 -0.0254 -0.0002 -0.0004 0.0087 25 FE 3d2+ -1.9698 -0.0667 0.1283 0.0076 -0.5561 -0.0499 0.6531 0.0004 0.0032 0.0245 26 FE 4f0 -0.0008 0.0089 -0.0007 -0.0296 0.0000 -0.0246 -0.0018 0.0480 -0.0416 -0.8006 27 FE 4f1+ 0.0022 0.0005 -0.0028 0.0004 0.0029 0.0019 -0.0129 0.0006 1.3716 0.0704 28 FE 4f2+ 0.0009 -0.0005 -0.0009 0.0007 -0.0296 0.0002 0.0092 0.0003 0.3418 -0.3766 29 FE 4f3+ 0.0011 -0.0062 0.0007 -0.0232 -0.0002 -0.0040 -0.0001 -0.0313 -0.0009 1.0980 30 O1 2pz -0.0787 0.1761 -0.1467 0.5589 -0.8045 0.1095 -0.0235 0.0263 -0.0066 0.0159 31 O1 2pz 0.1799 -0.4339 0.3474 -0.9875 1.6892 -0.1169 -0.2023 -0.3967 -0.0025 -0.0773 32 O1 2pz 0.6822 -0.0536 -0.5264 1.4185 -0.4279 0.5054 -0.7262 0.7901 -0.0082 0.0157 33 O23 2pz 0.0597 0.3633 0.1300 1.0830 0.8313 0.2120 0.0469 0.0526 0.0040 0.0037 34 O23 2pz -0.1336 -0.9140 -0.3063 -1.8953 -1.7365 -0.2784 0.1732 -0.7936 0.0067 -0.0542 35 O23 2pz -0.6778 -0.1362 0.5250 2.8189 0.4888 0.8361 0.8278 1.5800 -0.0001 0.0245 36 N1 1s 0.0111 0.0324 0.0151 0.0017 -0.0101 0.0112 0.0009 -0.0106 -0.0135 -0.0895 37 N1 2px -1.0428 0.2236 -1.4075 -0.0302 0.3507 0.1222 0.0054 -0.0084 -0.0023 -0.0118 38 N1 2px 1.6265 -0.3429 1.4194 0.1546 0.1184 0.1411 -0.1225 0.2530 0.0064 -0.0016 39 N1 2py 1.0164 0.5670 0.1258 -0.0391 -0.0686 0.2018 0.1333 -0.0146 -0.0066 -0.0163 40 N1 2py -1.3299 -0.8214 0.0062 0.2730 -0.3013 0.2224 0.0835 0.4385 0.0086 0.0204 41 N1 2pz -0.6046 -1.2069 0.6568 0.2424 -0.0196 0.1460 0.0862 0.0092 -0.0007 -0.0085 42 N1 2pz 0.8431 1.9123 -0.5550 0.2161 -0.3703 0.1024 0.1785 0.3299 0.0076 0.0134 43 N2 1s -0.0128 0.0150 -0.0165 0.0005 0.0103 0.0055 0.0007 -0.0052 0.0171 -0.0383 44 N2 2px 0.3920 -0.3039 -0.5639 0.0207 0.1167 -0.1296 0.0909 0.0083 -0.0057 0.0067 45 N2 2px -0.3856 0.4542 0.6752 -0.1522 -0.2059 -0.1304 -0.0192 -0.2529 0.0132 0.0054 46 N2 2pz 0.6708 -0.6019 -0.5976 0.1207 0.0236 0.0817 -0.0694 0.0047 0.0002 -0.0026 47 N2 2pz -0.9457 0.9302 0.4646 0.0990 0.3781 0.0709 -0.1648 0.1654 -0.0122 -0.0118 Orbital 41 42 43 44 45 46 47 Energy 5.0984 5.1049 5.5242 5.6049 40.2803 40.2986 56.3807 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0113 -0.0133 0.0285 -0.0003 0.0030 0.0007 2.4046 2 FE 1s 0.0555 -0.0619 0.1574 -0.0013 -0.0378 -0.0087 2.3552 3 FE 1s -0.0753 0.0685 -0.2707 0.0017 0.0823 0.0190 -1.4121 4 FE 1s 0.1405 -0.1087 0.9806 -0.0029 -0.2996 -0.0692 1.2405 5 FE 1s 0.1699 -0.7410 -2.7673 -0.0085 -1.5614 -0.3609 -1.0806 6 FE 1s 0.0236 -0.0782 -0.0973 -0.0010 -0.1683 -0.0389 0.0269 7 FE 2px -0.0029 0.0000 -0.0001 -0.0014 -0.3963 1.7141 0.0000 8 FE 2px -0.0256 0.0000 -0.0004 -0.0144 -0.2542 1.0999 0.0000 9 FE 2px 0.0514 -0.0006 0.0008 0.0064 0.1363 -0.5898 0.0000 10 FE 2px -0.3093 -0.0005 -0.0040 0.4777 -0.1169 0.5056 0.0000 11 FE 2px 0.0226 -0.0024 -0.0002 0.4400 -0.0317 0.1373 0.0000 12 FE 2pz -0.0008 0.0029 -0.0159 0.0000 1.7134 0.3961 -0.0145 13 FE 2pz -0.0072 0.0271 -0.1525 0.0002 1.0969 0.2536 -0.0262 14 FE 2pz 0.0157 -0.0516 0.2835 -0.0004 -0.5893 -0.1363 0.0606 15 FE 2pz -0.1467 0.1791 -1.4768 0.0030 0.7863 0.1817 -0.6983 16 FE 2pz -0.0647 0.2270 0.6329 0.0028 0.4975 0.1150 0.1352 17 FE 3d0 -0.0077 0.0303 -0.0386 0.0003 0.0059 0.0014 -0.0175 18 FE 3d0 0.0306 -0.1014 0.1822 -0.0011 -0.0534 -0.0123 0.1008 19 FE 3d0 0.0407 -0.0760 0.8281 -0.0009 -0.1997 -0.0462 0.4026 20 FE 3d1+ -0.0098 0.0006 -0.0001 -0.0029 -0.0007 0.0032 0.0000 21 FE 3d1+ 0.0506 -0.0017 0.0005 0.0571 0.0039 -0.0170 0.0000 22 FE 3d1+ 0.1464 0.0062 0.0027 -0.9860 0.0467 -0.2020 0.0000 23 FE 3d2+ 0.0067 -0.0001 0.0001 -0.0019 -0.0001 0.0002 0.0000 24 FE 3d2+ -0.0340 0.0001 -0.0003 -0.0192 0.0002 -0.0010 0.0000 25 FE 3d2+ -0.0634 0.0020 -0.0008 0.2126 -0.0265 0.1147 0.0000 26 FE 4f0 -0.2286 1.1377 -0.1047 0.0121 0.0036 0.0008 -0.0038 27 FE 4f1+ -0.3350 0.0313 -0.0078 0.0347 -0.0004 0.0020 0.0000 28 FE 4f2+ 1.3196 0.0142 0.0113 -0.0472 0.0004 -0.0015 0.0000 29 FE 4f3+ 0.3044 0.8379 0.0264 -0.0008 -0.0006 -0.0001 0.0028 30 O1 2pz -0.0307 0.0293 -0.0019 0.0129 0.0058 0.0002 0.0049 31 O1 2pz 0.1061 -0.0642 -0.0626 -0.0719 0.0158 -0.0368 -0.0710 32 O1 2pz -0.0138 0.0586 0.4666 -0.0688 0.0700 -0.1190 0.1757 33 O23 2pz 0.0358 0.0593 -0.0028 -0.0124 0.0108 0.0036 0.0098 34 O23 2pz -0.1409 -0.1289 -0.1289 0.0713 0.0050 0.0416 -0.1419 35 O23 2pz 0.0172 0.1188 0.9332 0.0702 0.0510 0.1470 0.3515 36 N1 1s 0.0013 0.0693 1.6943 1.2248 -0.0258 -0.0075 0.0080 37 N1 2px 0.0103 0.0093 0.0821 0.0336 0.0083 0.0031 0.0000 38 N1 2px 0.0003 -0.0150 -0.0241 0.1850 0.0289 -0.0159 0.0615 39 N1 2py -0.0011 0.0155 0.1419 0.1137 0.0127 0.0123 -0.0001 40 N1 2py -0.0362 -0.0207 -0.0411 -0.1012 0.0367 0.0299 0.1065 41 N1 2pz 0.0026 0.0180 0.1129 0.0854 0.0087 0.0079 0.0020 42 N1 2pz -0.0472 0.0211 -0.0508 0.0814 0.0098 0.0413 0.0575 43 N2 1s -0.0616 0.0472 0.8479 -1.2214 -0.0134 -0.0016 0.0040 44 N2 2px 0.0134 -0.0101 -0.0820 0.1148 -0.0104 0.0063 0.0000 45 N2 2px -0.0356 0.0143 0.0232 0.0053 -0.0255 0.0014 -0.0615 46 N2 2pz -0.0074 0.0095 0.0565 -0.0851 0.0063 -0.0045 0.0010 47 N2 2pz 0.0517 0.0117 -0.0244 -0.0814 0.0178 -0.0349 0.0288 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1156 -0.7845 -0.7724 0.0000 0.0000 -0.1375 -0.0344 -0.0005 0.0113 0.0839 Occ. No. 2.0000 2.0000 2.0000 1.0444 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.1581 0.0198 -0.0017 -0.0011 -0.0022 -0.0025 -0.0010 -0.0028 -0.0001 0.0141 2 FE 2py 1.0490 0.1416 -0.0123 -0.0078 -0.0162 -0.0184 -0.0072 -0.0208 -0.0004 0.1032 3 FE 2py 0.5508 0.0657 -0.0386 0.0083 0.0059 -0.0127 -0.0321 0.0296 0.0006 0.0981 4 FE 2py 0.0006 -0.1754 -0.1269 0.0470 0.0758 0.1942 0.6215 -0.6375 -0.0117 -2.3814 5 FE 2py -0.0015 -0.2271 0.3752 -0.0618 -0.0791 4.1407 2.3734 -2.0233 -0.0378 -0.8686 6 FE 3d2- 0.0007 0.0608 0.1079 -0.3814 1.2130 -0.0077 -0.0846 -0.0166 0.0002 -0.0025 7 FE 3d2- 0.0001 0.0169 0.1016 -0.1154 0.3057 0.0193 -0.0285 -0.0088 0.0001 -0.0027 8 FE 3d2- 0.0023 0.0684 -0.0038 0.0023 -0.0316 -0.4692 -0.2297 0.3601 0.0054 0.3081 9 FE 3d1- 0.0015 0.0367 0.1254 1.2116 0.3981 -0.0478 0.0509 -0.0062 -0.0005 0.0077 10 FE 3d1- 0.0017 -0.0062 0.1299 0.3254 0.0887 -0.0025 0.0421 -0.0006 -0.0003 0.0006 11 FE 3d1- 0.0026 -0.1478 0.4119 -0.1311 -0.1467 -0.6869 -0.5180 0.2143 0.0062 -0.0732 12 FE 4f3- -0.0014 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- -0.0012 -0.0029 -0.0007 0.0001 0.0010 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0011 0.0007 0.0006 0.0001 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0067 0.6861 0.4222 -0.0638 -0.1661 0.1014 -0.0788 0.1557 0.0027 0.0917 16 O23 2pz -0.0062 0.5951 0.2914 -0.0619 -0.1624 0.1266 -0.0832 0.2154 0.0040 0.2459 17 O23 2pz -0.0018 -0.0881 0.3569 -0.0836 -0.0936 0.9640 1.2760 -1.7756 -0.0350 -4.2574 18 N1 1s 0.0026 -0.0948 0.1736 -0.0215 -0.0279 -0.0202 0.0102 -0.0213 -0.0006 0.0361 19 N1 2px -0.0019 0.2460 -0.4299 0.0558 0.0838 -0.0921 0.2457 0.1055 -0.4463 0.1055 20 N1 2px -0.0027 0.2037 -0.4103 0.0793 0.1050 -0.2801 0.7978 0.2676 -1.4967 0.1969 21 N1 2py -0.0031 0.4071 -0.7419 0.1079 0.1399 0.0052 -0.0750 0.4093 0.2625 -0.1957 22 N1 2py -0.0049 0.5208 -0.9132 0.1823 0.2373 -0.3043 -0.1367 1.2013 0.8767 -1.2990 23 N1 2pz -0.0027 0.3471 -0.6116 0.0925 0.1102 -0.0222 -0.2881 -0.3349 -0.0012 0.1299 24 N1 2pz -0.0036 0.3921 -0.7509 0.1559 0.1969 -0.1623 -0.7670 -1.1060 -0.0042 0.3247 25 N2 2py 0.0001 -0.0093 0.0010 0.0057 -0.0026 0.0827 -0.2546 0.1214 -0.2559 -0.1879 26 N2 2py -0.0003 0.0845 -0.1019 0.0226 0.0278 0.0914 -0.7728 0.3957 -0.8588 -0.8149 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.1356 0.2645 0.3411 0.7409 0.9682 1.2062 1.2527 1.2810 1.2985 1.4844 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0222 0.0092 0.0333 -0.0262 -0.0058 -0.0047 -0.0001 -0.0026 0.0041 0.0060 2 FE 2py 0.1629 0.0681 0.2461 -0.1971 -0.0443 -0.0360 -0.0004 -0.0203 0.0316 0.0475 3 FE 2py 0.1005 0.0819 0.2177 0.1122 0.0061 0.0804 0.0007 0.0293 -0.0592 -0.1883 4 FE 2py -1.6643 -1.6349 -4.5195 -0.8322 0.4863 -0.4645 -0.0006 -0.0309 0.2151 2.7808 5 FE 2py 2.5132 -0.8838 -1.8448 1.2151 -0.0854 0.3749 -0.0098 -0.5695 0.4470 -0.2141 6 FE 3d2- 0.0578 -0.1369 0.0161 0.1366 -0.7305 -0.3239 0.0011 0.1383 0.0621 0.1266 7 FE 3d2- 0.0081 -0.1714 -0.0008 -0.4790 1.6355 0.7321 -0.0017 -0.3076 -0.2548 -0.6018 8 FE 3d2- -1.0653 4.9982 0.3400 -0.0678 -2.0281 0.0810 0.0222 1.9625 0.1877 -0.5569 9 FE 3d1- 0.0827 0.1170 -0.0070 0.2362 0.3509 -0.7243 -0.0025 -0.1419 0.0137 0.0738 10 FE 3d1- -0.0495 0.0711 -0.0928 -0.8074 -0.7961 1.6834 0.0076 0.4355 -0.1399 -0.5760 11 FE 3d1- -0.0688 -3.0799 4.6701 1.6239 1.3177 -0.5804 -0.0197 -1.6982 -0.3309 -1.4605 12 FE 4f3- 0.0017 -0.0023 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0013 -0.0008 -0.0009 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0003 0.0050 -0.0003 -0.0012 -0.0016 -0.0297 14 FE 4f1- 0.0017 -0.0006 0.0062 0.0010 -0.0024 0.0090 0.0000 0.0021 0.0020 -0.0029 15 O23 2pz -0.2088 -0.1407 -0.2760 0.1071 -0.1427 -0.3552 0.0023 0.1338 -0.2390 -1.4096 16 O23 2pz -0.4917 -0.3739 -0.8894 0.0877 0.0644 -0.3953 -0.0064 -0.2971 0.5667 2.9538 17 O23 2pz 1.9306 -3.7951 -0.5461 0.9451 1.3073 -0.0505 -0.0077 -1.1495 -0.9449 -0.7767 18 N1 1s 0.1603 -0.0086 -0.1368 -0.2188 -0.0001 -0.0439 0.0005 0.0224 -0.0272 0.0177 19 N1 2px -0.0369 -0.1408 -0.0108 0.7146 0.2671 0.3069 -1.3887 1.0552 -0.1217 0.0672 20 N1 2px -0.6126 -2.3911 0.4052 -0.7328 0.5966 -0.1724 0.9829 -1.3673 -0.0175 0.3044 21 N1 2py 0.0344 -0.0331 -0.1211 0.8591 0.1427 0.5358 0.8025 0.1120 1.2424 -0.2724 22 N1 2py -0.6657 -0.4879 0.0791 -1.9459 0.2563 -0.0606 -0.5656 0.0959 -1.3901 0.2330 23 N1 2pz -0.1707 0.1606 -0.1791 0.8639 -0.2413 0.5406 -0.0045 -1.0941 -1.1038 0.0380 24 N1 2pz -1.8913 1.6860 -1.4601 -1.7825 -0.2545 -0.1508 0.0125 1.5538 0.9033 0.6494 25 N2 2py 0.0478 0.1052 -0.0513 -0.1893 -0.1603 0.0044 -0.8244 -0.8291 0.7094 -0.1932 26 N2 2py 0.1934 1.8257 -0.3111 -0.3380 -0.3881 0.1174 0.5962 1.2119 -0.6678 -0.1480 Orbital 21 22 23 24 25 26 Energy 2.3571 5.0809 5.0855 5.1032 5.6056 40.2943 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.2335 -0.0016 -0.0012 0.0031 -0.0014 1.7593 2 FE 2py -1.8813 -0.0144 -0.0110 0.0285 -0.0144 1.1288 3 FE 2py 2.3483 0.0210 0.0191 -0.0547 0.0065 -0.6053 4 FE 2py -2.8366 -0.0419 -0.0458 0.3275 0.4773 0.5189 5 FE 2py -0.8331 -0.0035 -0.0165 -0.0215 0.4400 0.1409 6 FE 3d2- 0.0098 0.0007 0.0007 0.0068 0.0019 -0.0002 7 FE 3d2- -0.0254 -0.0036 -0.0036 -0.0353 0.0192 0.0010 8 FE 3d2- 0.6555 -0.0093 0.0128 -0.0651 -0.2126 -0.1178 9 FE 3d1- -0.0244 -0.0057 -0.0048 0.0110 -0.0029 0.0033 10 FE 3d1- 0.1076 0.0099 0.0103 -0.0541 0.0571 -0.0175 11 FE 3d1- 1.1154 0.0345 0.0211 -0.1593 -0.9857 -0.2074 12 FE 4f3- -0.0008 -0.8268 1.1468 0.0363 0.0047 0.0000 13 FE 4f2- 0.0083 0.4158 0.2575 1.3271 0.0454 0.0017 14 FE 4f1- 0.0134 -1.0694 -0.7865 0.4872 0.0338 0.0020 15 O23 2pz -0.0543 -0.0135 -0.0087 -0.0572 -0.0220 0.0019 16 O23 2pz -0.3353 0.0149 0.0062 0.2121 0.1240 0.0683 17 O23 2pz -1.3211 -0.0006 -0.0253 -0.0299 0.1199 0.2282 18 N1 1s 0.0004 0.0194 0.0074 -0.0710 2.1176 -0.0025 19 N1 2px -0.1181 -0.0003 0.0093 -0.0048 0.1134 0.0091 20 N1 2px -0.0661 0.0106 -0.0272 0.0406 -0.1011 0.0209 21 N1 2py -0.1326 0.0074 0.0003 -0.0190 0.1644 0.0117 22 N1 2py 0.0565 -0.0176 0.0021 0.0463 0.0685 0.0022 23 N1 2pz -0.1304 0.0001 -0.0014 -0.0106 0.1475 0.0100 24 N1 2pz -0.2945 -0.0118 0.0006 0.0941 0.1410 0.0659 25 N2 2py 0.0359 -0.0038 0.0027 -0.0052 -0.0160 -0.0021 26 N2 2py 0.0857 0.0060 -0.0081 -0.0122 0.1216 -0.0170 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4875 0.4787 0.9611 1.8281 3.6561 0.1254 0.0627 2px 4.2709 0.0000 0.0000 1.5312 3.6438 1.1576 2.4104 2pz 4.7690 0.0000 0.0000 1.6619 3.3230 2.4566 1.2258 3d0 2.9680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2780 0.0000 0.0000 1.9191 3.2529 3.5973 -0.0344 3d2- 2.1352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7428 0.4787 0.9611 6.9403 13.8758 7.3368 3.6644 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic -0.00965364 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total -0.01078748 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.26416558 0.00000000 0.00000000 -214.38646392 0.00000000 -452.93403775 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.21803658 0.00000000 0.00000000 -30.34869233 0.00000000 3.86376062 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.39608525 0.00000000 0.00000000 119.21263775 0.00000000 -238.60872300 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.97557073 0.00000000 0.00000000 -17.17155435 0.00000000 34.14712508 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.07845664 0.00070149 0.03887549 0.00028364 -0.00058707 0.04530992 symmetry species 2 0.04182556 -0.00369330 0.04353448 symmetry species 3 0.21769964 -0.01208006 0.03112521 0.30817768 0.00316437 0.58573110 symmetry species 4 0.02501152 -0.00363281 0.04934371 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0003 0.0002 0.0003 0.0002 0.0004 0.0001 0.0000 2px 0.0000 0.0000 0.0000 0.0003 0.0010 0.0014 0.0017 2pz -0.0038 0.0000 0.0000 0.0073 0.0066 0.0034 0.0005 3d0 0.4995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.2479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.0772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0001 0.0000 0.0000 0.0005 0.0007 0.0003 0.0000 3d2- 0.0910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.0637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 0.9752 0.0002 0.0003 0.0083 0.0087 0.0053 0.0021 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4878 0.4785 0.9603 1.8280 3.6559 0.1254 0.0627 2px 4.2709 0.0000 0.0000 1.5310 3.6520 1.1586 2.4108 2pz 4.7718 0.0000 0.0000 1.6595 3.3177 2.4566 1.2262 3d0 1.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.7584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.7083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2780 0.0000 0.0000 1.9192 3.2570 3.5970 -0.0344 3d2- 2.1351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7383 0.4785 0.9603 6.9376 13.8826 7.3375 3.6653 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00834269 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00720886 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.50229808 0.00000000 0.00000000 -214.51830754 0.00000000 -452.56497756 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.45616908 0.00000000 0.00000000 -30.48053596 0.00000000 4.23282081 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.03934447 0.00000000 0.00000000 119.01533028 0.00000000 -238.05467475 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.33231151 0.00000000 0.00000000 -17.36886182 0.00000000 34.70117333 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.00263523 -0.00105662 0.06846915 -0.00025546 0.02490418 -0.12410134 symmetry species 2 0.06605918 0.00131274 0.08203402 symmetry species 3 0.09953417 -0.07148850 0.55692906 0.01741058 0.04359095 0.10997547 symmetry species 4 0.06150009 0.00086399 0.07696496 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0001 0.0002 0.0007 0.0004 0.0008 0.0001 0.0000 2px 0.0001 0.0000 0.0000 0.0004 -0.0008 0.0009 0.0018 2pz -0.0007 0.0000 0.0000 0.0038 0.0048 0.0019 0.0007 3d0 0.1096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.2268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.3684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0001 0.0000 0.0000 0.0008 -0.0004 0.0026 0.0000 3d2- 0.1383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.1388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 0.9813 0.0002 0.0007 0.0053 0.0044 0.0055 0.0026 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.57 0.00 - Input processing : 0.21 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.35 0.00 2) Wave function optimization : 2498.98 0.97 - transformation section : 1046.14 0.41 . AO=>MO integral transformation : 304.90 0.12 . Fock-matrix generation : 240.83 0.09 - CI optimization : 1440.41 0.56 . construct Hdiag : 0.89 0.00 . construct Hsel : 41.81 0.02 . Davidson diagonalization : 1351.43 0.53 .. sigma vector generation : 996.56 0.39 .. HCSCE : 2.07 0.00 .. page_in/page_out : 201.99 0.08 . density matrix generation : 45.25 0.02 - orbital optimization : 12.40 0.00 3) Output section : 71.99 0.03 - Create/update the file RELAX : 67.43 0.03 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 4.55 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 2571.54 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 180.57 15.00 2708.55 18.00 3250.27 15 JOBIPH 681.45 96.00 4235.93 272.00 5378.49 20 JOBOLD 78.29 27.00 78.23 0.00 0.00 27 TEMP02 312.43 195.00 2100.82 68.00 732.59 32 RELAX 132.09 1.00 0.43 21.00 138.59 33 COMFILE 2842.51 14.00 2836.73 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 20341.00 5207056.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 20693.00 5219107.59 379.00 9499.95 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Tue Feb 4 12:22:36 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 12-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/12-/molcas/12-.OneInt Making symbolic link JOBIPH /work1/yannick/Fer/C2V/12-/molcas/12-.JobIph Making symbolic link JOBMIX /work1/yannick/Fer/C2V/12-/molcas/12-.JobMix Making symbolic link PT2ORB /work1/yannick/Fer/C2V/12-/molcas/12-.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fer/C2V/12-/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fer/C2V/12-/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fer/C2V/12-/molcas/12-.ComFile Making symbolic link ORDINT /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/12-/molcas/12-.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fer/C2V/12-/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fer/C2V/12-/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/12-/molcas/12-.molcas_info Existing file returncode --- Start Module: caspt2 at Tue Feb 4 12:22:36 CET 2003 Input File: yannick.temp_interpret.24919 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 12:22:36 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Tue Feb 4 12:01:31 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 0.5 State symmetry 3 Number of configuration state fnc. 6940 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 475000 Total, for PRPCTL : 1301179 ---------------------------------------------------------------------------- ---- Available workspace now: 33502081 Approximate needs (provisional guess only): Needed for POLY3: 1517180 MKRHS: 452850 SIGMA: 799688 PRPCTL: 1301179 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6855 -3.1202 -3.1171 -1.5523 -1.5345 -0.9682 -0.9074 -0.8238 -0.7965 -0.7485 1 FE 1s 0.6132 -0.0006 0.0000 -0.0394 -0.0012 -0.0816 0.0004 -0.0531 -0.0004 0.0001 2 FE 1s 1.0877 -0.0017 -0.0001 -0.0822 -0.0025 -0.1757 0.0009 -0.0961 -0.0007 0.0002 3 FE 1s 0.7205 0.0005 0.0003 -0.0659 -0.0020 -0.1422 0.0008 -0.1650 -0.0013 0.0001 4 FE 1s 0.0239 0.0036 0.0008 0.1724 0.0048 0.2429 -0.0007 0.0386 -0.0025 -0.0001 5 FE 1s -0.0081 -0.0024 -0.0007 -0.0137 -0.0003 -0.0569 0.0000 0.0253 0.0019 0.0001 6 FE 1s 0.0007 -0.0002 0.0000 -0.0040 -0.0001 0.0121 -0.0001 0.0472 0.0002 0.0001 7 FE 2px 0.0000 -0.0151 0.1573 0.0003 -0.0090 0.0000 0.0130 0.0001 -0.0114 0.0048 8 FE 2px -0.0001 -0.1004 1.0434 0.0019 -0.0632 0.0003 0.0928 0.0010 -0.0816 0.0344 9 FE 2px -0.0001 -0.0532 0.5477 0.0007 -0.0194 0.0003 0.0315 0.0004 -0.0643 0.0504 10 FE 2px -0.0001 -0.0011 0.0053 -0.0014 0.0467 0.0002 -0.0741 -0.0017 0.1065 -0.0633 11 FE 2px 0.0000 0.0000 0.0002 0.0002 -0.0027 0.0000 -0.0060 -0.0019 0.2186 -0.2174 12 FE 2pz 0.0000 -0.1565 -0.0152 0.0099 0.0003 0.0152 -0.0001 -0.0169 -0.0001 0.0000 13 FE 2pz 0.0000 -1.0380 -0.1006 0.0691 0.0022 0.1080 -0.0006 -0.1205 -0.0005 0.0002 14 FE 2pz 0.0010 -0.5506 -0.0530 0.0272 0.0008 0.0303 0.0000 -0.1047 -0.0006 0.0004 15 FE 2pz -0.0011 -0.0064 0.0000 -0.0642 -0.0019 -0.0409 0.0002 0.2926 0.0006 -0.0008 16 FE 2pz 0.0010 0.0027 0.0003 0.0105 0.0003 0.0439 -0.0004 0.1803 0.0008 -0.0013 17 FE 3d0 0.0028 0.0007 0.0000 0.0024 0.0006 0.0452 -0.0028 -0.0075 -0.0027 0.0015 18 FE 3d0 0.0024 0.0043 0.0004 0.0047 0.0004 0.0314 -0.0013 0.0131 -0.0012 0.0007 19 FE 3d0 0.0003 -0.0077 -0.0013 0.0109 0.0006 -0.0011 -0.0005 0.0268 0.0009 0.0006 20 FE 3d1+ -0.0001 -0.0002 0.0018 0.0012 -0.0321 0.0005 0.1282 -0.0003 0.0430 -0.0943 21 FE 3d1+ 0.0010 0.0000 0.0007 0.0005 -0.0305 -0.0012 0.0653 -0.0018 0.0640 -0.0950 22 FE 3d1+ -0.0002 0.0001 0.0014 -0.0001 0.0011 -0.0004 0.0266 -0.0014 0.1435 -0.1451 23 FE 3d2+ -0.0001 0.0000 -0.0006 -0.0006 0.0198 0.0000 -0.0355 0.0004 -0.0992 -0.0509 24 FE 3d2+ 0.0004 -0.0001 -0.0002 -0.0008 0.0176 -0.0006 -0.0169 0.0002 -0.0878 -0.0139 25 FE 3d2+ 0.0000 -0.0002 0.0013 -0.0004 0.0075 -0.0003 -0.0462 0.0008 -0.1710 0.1505 26 FE 4f0 -0.0003 -0.0015 0.0000 0.0010 0.0000 -0.0001 0.0001 -0.0009 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0013 0.0000 -0.0001 0.0011 -0.0002 -0.0035 -0.0006 0.0002 0.0000 28 FE 4f2+ 0.0000 -0.0002 0.0001 0.0001 -0.0017 0.0001 0.0023 0.0009 0.0013 0.0038 29 FE 4f3+ -0.0001 -0.0006 0.0005 0.0013 0.0000 0.0008 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0002 0.0004 -0.0001 0.0634 0.1018 -0.1262 0.1905 0.0255 0.0123 0.0421 31 H1 1s -0.0006 0.0007 -0.0007 0.0001 0.0124 -0.0478 0.0792 0.0478 0.0924 -0.0537 32 H2 1s 0.0005 0.0008 0.0002 0.1357 -0.0954 -0.2557 -0.1895 0.0507 -0.0120 -0.0417 33 H2 1s -0.0011 0.0009 0.0008 0.0008 -0.0121 -0.0986 -0.0801 0.0990 -0.0910 0.0541 34 O1 1s -0.0006 -0.0028 -0.0041 -0.2397 -0.3685 -0.0067 0.0553 0.0264 0.0295 0.0099 35 O1 1s -0.0001 0.0034 0.0061 0.2753 0.4333 0.0187 -0.0989 -0.0310 0.0080 -0.1023 36 O1 2px -0.0005 -0.0029 -0.0041 0.0132 0.0328 -0.2633 0.3981 0.0623 0.0371 0.0754 37 O1 2px -0.0002 -0.0035 -0.0022 0.0055 0.0053 -0.2120 0.3321 0.0277 -0.0018 0.0913 38 O1 2px 0.0017 -0.0002 -0.0001 0.0223 0.0138 -0.0151 0.0621 -0.0249 -0.1052 0.1048 39 O23 1s -0.0012 -0.0069 0.0033 -0.5129 0.3452 -0.0146 -0.0556 0.0533 -0.0286 -0.0096 40 O23 1s -0.0005 0.0074 -0.0045 0.5905 -0.4065 0.0412 0.0995 -0.0616 -0.0098 0.1010 41 O23 2px 0.0006 0.0033 -0.0005 -0.0148 0.0213 0.2653 0.0897 -0.0636 0.4452 0.5885 42 O23 2px 0.0002 0.0033 0.0023 -0.0059 0.0042 0.2138 0.0817 -0.0276 0.3349 0.5214 43 O23 2px -0.0017 0.0003 0.0002 -0.0235 0.0072 0.0149 0.0128 0.0285 -0.1925 0.3350 44 O23 2py 0.0008 0.0060 -0.0033 -0.0249 0.0238 0.4610 0.4043 -0.1062 -0.2154 -0.2536 45 O23 2py -0.0001 0.0062 -0.0023 -0.0101 0.0033 0.3710 0.3327 -0.0443 -0.1958 -0.1964 46 O23 2py -0.0030 0.0004 -0.0002 -0.0398 0.0094 0.0270 0.0642 0.0460 -0.0084 -0.0717 47 N1 1s 0.0020 -0.0024 0.0013 0.0041 -0.0007 0.0261 0.0056 0.1514 0.0860 -0.0740 48 N1 2px 0.0001 0.0019 -0.0007 -0.0062 0.0012 -0.0592 -0.0136 -0.3625 -0.2124 0.1769 49 N1 2px -0.0007 0.0015 -0.0031 -0.0034 -0.0143 -0.0428 0.0008 -0.2972 -0.3403 0.2991 50 N1 2py 0.0002 0.0033 -0.0015 -0.0106 -0.0001 -0.1023 -0.0225 -0.6270 -0.3788 0.3258 51 N1 2py -0.0013 0.0020 -0.0011 -0.0069 0.0039 -0.0746 -0.0304 -0.5159 -0.3974 0.3274 52 N1 2pz 0.0003 0.0024 -0.0013 -0.0095 0.0000 -0.0844 -0.0171 -0.5013 -0.3160 0.2610 53 N1 2pz -0.0019 0.0066 -0.0009 -0.0058 -0.0010 -0.0820 -0.0206 -0.6227 -0.3350 0.3014 54 N2 1s 0.0010 -0.0010 -0.0017 0.0020 0.0009 0.0131 -0.0060 0.0767 -0.0844 0.0734 55 N2 2px -0.0001 -0.0017 -0.0023 0.0061 0.0012 0.0596 -0.0284 0.3675 -0.4272 0.3678 56 N2 2px 0.0010 -0.0009 -0.0028 0.0039 -0.0034 0.0433 -0.0274 0.3035 -0.5075 0.4302 57 N2 2pz 0.0001 0.0010 0.0017 -0.0047 -0.0005 -0.0426 0.0185 -0.2543 0.3109 -0.2590 58 N2 2pz -0.0010 0.0031 0.0022 -0.0030 0.0005 -0.0414 0.0224 -0.3147 0.3280 -0.2986 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8193 -0.9823 -1.0314 -0.1868 -0.1548 -0.1419 -0.0889 -0.0705 -0.0402 -0.0105 1 FE 1s -0.0037 -0.0005 0.0002 -0.0351 0.0000 0.0158 -0.0536 -0.0001 0.0001 0.0030 2 FE 1s -0.0068 -0.0011 0.0004 -0.0829 0.0001 0.0267 -0.1227 -0.0001 0.0002 0.0086 3 FE 1s -0.0086 -0.0004 0.0000 -0.0571 0.0000 0.0648 -0.1090 -0.0003 -0.0001 -0.0013 4 FE 1s 0.0646 0.0026 0.0003 0.5364 -0.0023 -0.1085 1.0459 0.0035 0.0013 -1.0661 5 FE 1s -0.0119 -0.0008 -0.0001 0.0408 -0.0003 0.7902 2.6142 -0.0015 -0.0035 -0.3460 6 FE 1s -0.0031 0.0001 0.0000 0.9481 -0.0018 -0.4294 -1.7751 0.0003 0.0011 0.3757 7 FE 2px 0.0000 -0.0027 0.0005 0.0000 0.0055 0.0000 0.0000 0.0048 0.0017 -0.0005 8 FE 2px 0.0000 -0.0201 0.0034 0.0002 0.0402 0.0000 0.0002 0.0347 0.0125 -0.0036 9 FE 2px 0.0000 0.0107 0.0074 0.0000 -0.0189 -0.0001 0.0001 0.0267 0.0145 -0.0014 10 FE 2px 0.0002 0.0001 -0.0212 0.0012 0.5459 0.0011 -0.0014 -1.0345 0.1353 0.0283 11 FE 2px 0.0005 -0.0692 -0.0213 -0.0046 -1.9008 -0.0055 0.0027 1.4302 -0.7733 -0.0952 12 FE 2pz 0.0020 0.0000 0.0000 0.0003 0.0000 -0.0052 0.0031 0.0000 0.0000 -0.0092 13 FE 2pz 0.0144 0.0003 0.0001 0.0020 0.0002 -0.0381 0.0226 0.0002 0.0000 -0.0670 14 FE 2pz 0.0037 0.0000 0.0000 0.0461 -0.0001 0.0207 0.0711 0.0001 -0.0001 -0.0268 15 FE 2pz -0.0343 -0.0005 -0.0003 -0.4250 0.0023 -0.4642 -0.7084 -0.0008 0.0022 1.0310 16 FE 2pz 0.0136 -0.0001 -0.0001 0.4237 -0.0072 2.3369 0.5432 -0.0009 -0.0086 -2.9969 17 FE 3d0 1.1872 -0.0043 -0.0035 -0.0220 0.0001 -0.0324 -0.0307 -0.0002 -0.0003 -0.1279 18 FE 3d0 0.4122 0.0007 0.0000 -0.0191 0.0000 -0.0044 -0.0333 -0.0002 -0.0003 -0.1318 19 FE 3d0 0.0457 0.0013 0.0005 0.0900 0.0008 -0.3740 0.3496 -0.0003 0.0032 1.4400 20 FE 3d1+ 0.0029 1.2491 -0.1749 -0.0002 0.0112 0.0000 -0.0004 -0.0377 0.0899 -0.0027 21 FE 3d1+ 0.0018 0.3374 -0.0824 -0.0002 -0.0322 -0.0001 -0.0001 0.0475 0.0292 -0.0020 22 FE 3d1+ 0.0003 -0.0879 -0.0265 0.0003 0.2574 0.0008 -0.0010 0.1903 -0.0944 0.0300 23 FE 3d2+ -0.0033 -0.2268 -1.2318 0.0002 0.0249 0.0003 0.0002 0.0572 0.0509 -0.0019 24 FE 3d2+ -0.0019 -0.0306 -0.3613 0.0001 0.0172 0.0001 0.0001 -0.0374 0.0535 -0.0025 25 FE 3d2+ 0.0000 0.1122 0.0372 -0.0011 -0.0863 0.0006 -0.0015 0.9329 -0.3875 0.0423 26 FE 4f0 -0.0026 -0.0002 0.0000 -0.0009 0.0001 0.0007 -0.0015 0.0006 0.0005 0.0041 27 FE 4f1+ 0.0000 0.0003 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0004 0.0002 28 FE 4f2+ -0.0001 -0.0008 -0.0008 0.0001 -0.0001 -0.0003 0.0000 -0.0011 -0.0026 -0.0005 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0215 -0.0340 -0.0041 0.0149 -0.0043 -0.0218 0.0415 -0.0383 0.0454 -0.0009 31 H1 1s 0.0075 -0.0555 -0.0149 -0.0621 -0.0755 0.0308 -0.1794 0.3698 -0.2458 -0.1171 32 H2 1s 0.0423 0.0342 0.0042 0.0296 0.0043 -0.0435 0.0830 0.0385 -0.0451 -0.0002 33 H2 1s 0.0144 0.0557 0.0147 -0.1230 0.0757 0.0621 -0.3593 -0.3698 0.2452 -0.2127 34 O1 1s 0.0063 -0.0545 -0.0228 0.0398 -0.0383 -0.0392 0.0596 -0.0500 0.0335 -0.0254 35 O1 1s -0.0315 0.0800 0.0412 -0.1256 0.2060 0.1236 -0.2230 0.0423 -0.0293 0.0422 36 O1 2px 0.0288 -0.0751 -0.0193 -0.0261 0.0616 0.0225 -0.0303 0.1065 -0.1032 -0.0242 37 O1 2px 0.0394 -0.0822 -0.0229 0.0032 0.1204 0.0508 0.0104 0.0705 -0.1452 -0.0042 38 O1 2px 0.0188 0.0032 0.0023 0.2513 0.4306 -0.0986 0.7279 -1.8725 1.3614 0.0064 39 O23 1s 0.0123 0.0546 0.0227 0.0799 0.0384 -0.0783 0.1194 0.0503 -0.0335 -0.0570 40 O23 1s -0.0635 -0.0813 -0.0416 -0.2529 -0.2064 0.2459 -0.4465 -0.0431 0.0291 0.0983 41 O23 2px -0.0279 0.0221 -0.1299 0.0265 0.1083 -0.0221 0.0304 -0.0537 -0.1229 0.0200 42 O23 2px -0.0391 0.0245 -0.1281 -0.0027 0.0736 -0.0505 -0.0103 -0.0924 -0.1824 -0.0009 43 O23 2px -0.0199 0.0962 0.0069 -0.2481 0.7496 0.1029 -0.7317 -0.3831 0.9664 0.1310 44 O23 2py -0.0478 -0.0991 0.0528 0.0458 0.0088 -0.0388 0.0527 0.1548 -0.0483 0.0484 45 O23 2py -0.0673 -0.1093 0.0472 -0.0047 0.0969 -0.0872 -0.0182 0.1355 -0.0619 0.0212 46 O23 2py -0.0336 -0.0532 -0.0019 -0.4304 0.0664 0.1713 -1.2602 -1.9439 1.0118 0.0134 47 N1 1s 0.0000 -0.0184 -0.0043 -0.0605 0.0213 -0.0317 -0.0724 0.0036 0.0119 -0.0229 48 N1 2px -0.0033 0.0585 0.0047 0.0398 -0.1084 -0.0398 0.0841 -0.1905 -0.2629 -0.0362 49 N1 2px 0.0102 0.1020 0.0395 -0.0035 -0.0128 -0.2098 0.1385 -0.9436 -0.6307 0.0414 50 N1 2py -0.0057 0.0900 0.0361 0.0693 0.0418 -0.0680 0.1456 0.0927 0.2487 -0.0939 51 N1 2py 0.0183 0.1437 0.0417 -0.0069 0.1762 -0.3615 0.2386 0.4733 0.6276 -0.0032 52 N1 2pz 0.0155 0.0788 0.0203 0.0844 0.0116 0.1612 0.1507 -0.0958 -0.1200 0.3945 53 N1 2pz -0.0184 0.1174 0.0392 0.0515 0.0875 0.1540 0.1604 -0.2964 -0.3400 0.9981 54 N2 1s -0.0004 0.0185 0.0042 -0.0304 -0.0211 -0.0160 -0.0363 -0.0036 -0.0120 -0.0102 55 N2 2px 0.0014 0.1075 0.0332 -0.0401 -0.0185 0.0395 -0.0844 -0.0154 0.0837 0.0638 56 N2 2px -0.0119 0.1749 0.0554 0.0039 0.1438 0.2102 -0.1393 -0.0620 0.2272 0.0464 57 N2 2pz 0.0091 -0.0788 -0.0199 0.0422 -0.0123 0.0810 0.0754 0.0961 0.1219 0.2039 58 N2 2pz -0.0081 -0.1176 -0.0388 0.0258 -0.0880 0.0779 0.0806 0.2975 0.3451 0.5195 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0087 0.0053 0.0535 0.0581 0.1260 0.1495 0.1839 0.2120 0.2192 0.2876 1 FE 1s -0.0002 -0.0061 0.0003 0.1768 -0.0005 -0.0119 0.0194 -0.0002 0.0000 -0.0002 2 FE 1s -0.0004 0.0186 0.0005 0.3491 -0.0010 -0.0747 0.0308 -0.0002 0.0001 -0.0004 3 FE 1s -0.0004 -0.1403 0.0010 0.6155 -0.0018 0.1963 0.0982 -0.0009 -0.0003 -0.0010 4 FE 1s 0.0656 3.4597 -0.0096 -4.3370 0.0230 -6.1576 1.4186 0.0167 0.0012 0.0079 5 FE 1s 0.0107 -2.0507 0.0081 3.3571 -0.0119 1.9688 -0.9213 -0.0036 0.0017 0.0009 6 FE 1s -0.0189 0.0873 -0.0016 -0.6102 0.0008 0.2883 0.2487 -0.0013 -0.0009 -0.0012 7 FE 2px -0.0099 0.0001 -0.0032 -0.0001 -0.0277 0.0000 0.0000 0.0079 0.0005 0.0173 8 FE 2px -0.0726 0.0004 -0.0237 -0.0005 -0.2033 0.0003 0.0003 0.0577 0.0037 0.1281 9 FE 2px -0.0257 0.0000 0.0106 -0.0004 -0.1536 -0.0001 0.0004 0.0543 0.0507 0.0820 10 FE 2px 0.5806 -0.0008 0.0347 0.0066 2.4480 0.0022 -0.0045 -0.8581 -1.0945 0.1087 11 FE 2px -2.0812 0.0068 -1.4553 0.0039 0.0328 -0.0017 -0.0013 0.0849 0.8272 -1.5211 12 FE 2pz 0.0005 0.0149 0.0000 0.0053 -0.0001 0.0292 0.0021 0.0000 0.0000 0.0000 13 FE 2pz 0.0034 0.1087 -0.0001 0.0385 -0.0009 0.2146 0.0153 -0.0003 0.0001 0.0002 14 FE 2pz 0.0012 0.0045 0.0001 0.0425 -0.0005 0.1486 -0.0308 -0.0002 0.0001 0.0003 15 FE 2pz -0.0540 -1.1620 -0.0003 -0.9998 0.0034 -0.4987 -0.8374 -0.0002 -0.0005 -0.0031 16 FE 2pz 0.1474 1.4601 -0.0025 0.4350 0.0013 -0.5823 0.0000 0.0023 0.0010 0.0011 17 FE 3d0 0.0057 -0.1055 -0.0001 0.0504 0.0001 -0.1098 0.1554 0.0002 -0.0001 -0.0001 18 FE 3d0 0.0064 0.0085 -0.0005 -0.0801 0.0007 -0.1171 0.2294 0.0000 -0.0004 -0.0008 19 FE 3d0 -0.0696 -0.2606 0.0073 1.1348 -0.0101 1.2189 -4.3617 0.0023 0.0083 0.0077 20 FE 3d1+ -0.0416 -0.0005 -0.0182 0.0006 -0.0664 -0.0010 0.0006 -0.0669 0.0875 -0.0779 21 FE 3d1+ -0.0357 0.0000 -0.0274 0.0005 0.0992 -0.0002 0.0001 -0.1356 0.0629 -0.0661 22 FE 3d1+ 0.6462 -0.0025 0.9349 -0.0029 0.0980 0.0072 0.0042 2.0922 0.2371 1.4002 23 FE 3d2+ -0.0488 0.0006 -0.0377 0.0000 0.0362 0.0001 -0.0005 -0.1585 0.0427 0.0713 24 FE 3d2+ -0.0558 0.0005 -0.0677 0.0000 -0.0655 -0.0004 -0.0004 -0.1619 -0.0498 0.0446 25 FE 3d2+ 0.9019 -0.0052 0.9824 -0.0020 0.1879 0.0072 0.0003 3.2037 -0.5755 -2.0329 26 FE 4f0 -0.0008 -0.0019 0.0003 0.0036 0.0008 -0.0019 -0.0010 0.0001 0.0001 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0034 -0.0008 -0.0014 0.0000 0.0004 0.0011 0.0056 0.0020 28 FE 4f2+ 0.0023 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0027 -0.0037 -0.0054 29 FE 4f3+ 0.0005 0.0020 -0.0001 0.0007 -0.0005 -0.0061 0.0020 -0.0008 0.0003 0.0004 30 H1 1s -0.0087 0.0717 0.0396 -0.0614 0.0143 0.0790 -0.0396 -0.0042 0.1762 -0.0229 31 H1 1s -0.1629 0.2164 0.0694 -0.4555 0.2254 0.8665 -0.1820 0.2367 2.3409 -0.7418 32 H2 1s 0.0096 0.1433 -0.0399 -0.1226 -0.0142 0.1577 -0.0800 0.0035 -0.1762 0.0224 33 H2 1s 0.1793 0.4316 -0.0732 -0.9107 -0.2254 1.7290 -0.3733 -0.2461 -2.3438 0.7323 34 O1 1s 0.0448 0.0215 0.0317 -0.0722 0.0504 0.0723 0.0252 -0.0206 0.0374 -0.0775 35 O1 1s -0.0994 -0.0521 -0.1064 0.2732 -0.5564 -0.6329 -0.0721 0.0596 -0.3445 1.1322 36 O1 2px 0.0163 -0.0832 -0.0706 -0.0644 0.0254 0.0162 0.0234 -0.0651 -0.2195 0.0462 37 O1 2px 0.0514 -0.1823 -0.1668 -0.0104 0.1004 0.0012 -0.0417 -0.2446 -0.7118 0.0108 38 O1 2px 0.7318 0.8520 0.7491 0.4144 -0.3860 -1.3167 -0.3214 -0.6219 -2.0368 2.1248 39 O23 1s -0.0406 0.0433 -0.0323 -0.1447 -0.0501 0.1444 0.0508 0.0197 -0.0375 0.0774 40 O23 1s 0.0923 -0.1055 0.1084 0.5503 0.5569 -1.2649 -0.1479 -0.0542 0.3458 -1.1295 41 O23 2px -0.1285 0.0843 -0.1540 0.0652 -0.0180 -0.0164 -0.0239 0.2066 -0.1083 0.0802 42 O23 2px -0.1964 0.1834 -0.3265 0.0121 0.0577 -0.0011 0.0396 0.5345 -0.3050 0.0556 43 O23 2px 2.4036 -0.8634 2.9952 -0.4265 -1.0904 1.3191 0.3231 1.3337 -1.7872 1.1451 44 O23 2py 0.0904 0.1444 0.0079 0.1120 0.0392 -0.0284 -0.0421 -0.1945 -0.1920 0.0062 45 O23 2py 0.1745 0.3156 -0.0043 0.0194 0.0831 -0.0044 0.0672 -0.5923 -0.6476 -0.0240 46 O23 2py -0.5630 -1.4749 -0.8699 -0.7191 0.1818 2.2763 0.5534 -1.5053 -1.3277 1.7791 47 N1 1s -0.0166 0.1047 -0.0266 0.0752 -0.0632 0.0351 0.0368 0.0081 -0.0066 -0.0732 48 N1 2px 0.3704 -0.0810 -0.1531 -0.1171 -0.1626 -0.0392 -0.0725 -0.1365 0.1102 0.0314 49 N1 2px 1.0251 -0.2363 -0.7911 -0.4107 -0.6230 -0.3453 -0.9905 -1.8504 0.7190 0.9990 50 N1 2py 0.0249 -0.1382 -0.0580 -0.2016 0.1191 -0.0668 -0.1260 0.0970 -0.0793 -0.0966 51 N1 2py 0.3118 -0.4062 0.1468 -0.7069 1.2381 -0.5846 -1.7172 1.3284 -0.3857 -0.0374 52 N1 2pz -0.1095 -0.0390 0.2293 -0.2181 -0.0270 -0.0035 0.2853 -0.0607 -0.0998 -0.1405 53 N1 2pz -0.3300 -0.2528 0.8655 -1.3472 0.4300 -0.6491 2.4059 -0.7568 -0.3093 0.0811 54 N2 1s 0.0188 0.0523 0.0267 0.0378 0.0628 0.0178 0.0185 -0.0081 0.0066 0.0731 55 N2 2px 0.2002 0.0787 -0.1261 0.1173 0.0209 0.0389 0.0726 0.0157 -0.0140 -0.0688 56 N2 2px 0.7841 0.2302 -0.2682 0.4123 0.7583 0.3436 0.9913 0.2204 0.0206 0.4633 57 N2 2pz 0.0807 -0.0202 -0.2295 -0.1087 0.0279 -0.0013 0.1427 0.0601 0.0990 0.1401 58 N2 2pz 0.2564 -0.1292 -0.8700 -0.6734 -0.4203 -0.3229 1.2038 0.7544 0.3019 -0.0871 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3428 0.6521 0.7812 0.8315 0.9134 1.1513 1.1947 1.2356 1.2767 1 FE 1s 0.1209 0.0433 0.0001 0.0032 -0.0005 -0.0002 -0.0131 0.0001 0.0000 2 FE 1s 0.2342 0.1831 0.0002 0.0720 -0.0012 -0.0005 -0.0314 0.0003 0.0001 3 FE 1s 0.4871 -0.2401 -0.0001 -0.2653 0.0002 0.0004 -0.0552 -0.0004 0.0000 4 FE 1s -3.5768 2.3351 -0.0008 -0.0251 -0.0013 -0.0023 1.8819 0.0039 0.0029 5 FE 1s -0.2374 -0.4387 0.0006 -0.0081 0.0002 -0.0003 0.4520 -0.0011 -0.0011 6 FE 1s 0.3087 -0.2147 0.0000 -0.0027 0.0001 0.0003 -0.2444 0.0001 0.0003 7 FE 2px 0.0000 0.0000 -0.0273 0.0000 -0.0132 -0.0123 -0.0001 -0.0148 0.0036 8 FE 2px -0.0001 0.0000 -0.2062 0.0001 -0.1001 -0.0940 -0.0004 -0.1139 0.0282 9 FE 2px 0.0004 0.0000 0.1256 -0.0001 0.0477 0.0969 0.0004 0.0867 -0.0093 10 FE 2px -0.0023 0.0005 -0.0782 -0.0001 0.0970 -0.8528 -0.0020 0.0294 0.3618 11 FE 2px -0.0017 0.0008 0.6311 0.0001 0.6122 0.4740 0.0009 0.2897 -0.7225 12 FE 2pz -0.0186 0.0384 -0.0001 -0.0022 0.0000 0.0000 -0.0056 0.0000 0.0000 13 FE 2pz -0.1375 0.2881 -0.0005 -0.0169 -0.0002 0.0000 -0.0436 -0.0001 0.0000 14 FE 2pz -0.1863 -0.1365 0.0004 0.1221 0.0000 -0.0001 0.0437 0.0001 -0.0001 15 FE 2pz 2.6467 -0.0861 -0.0014 -0.0871 0.0008 0.0014 -0.9286 -0.0012 0.0000 16 FE 2pz -0.3277 -0.5000 0.0004 -0.7588 0.0004 0.0001 0.1086 -0.0018 -0.0027 17 FE 3d0 0.0303 -0.2394 0.0008 0.8617 -0.0001 -0.0009 0.1069 -0.0002 -0.0001 18 FE 3d0 0.1641 0.3686 -0.0011 -1.5528 0.0005 0.0005 -0.1247 0.0003 0.0001 19 FE 3d0 -1.8621 -0.6592 0.0024 2.0331 -0.0010 -0.0005 -0.2349 -0.0025 -0.0045 20 FE 3d1+ 0.0005 -0.0004 0.3215 0.0008 -0.4702 -0.5256 -0.0003 0.0426 -0.1917 21 FE 3d1+ -0.0005 -0.0008 -0.9933 0.0016 0.8290 1.2968 0.0016 -0.0779 0.4068 22 FE 3d1+ 0.0043 0.0008 1.0576 -0.0013 -0.7673 -0.2014 -0.0001 0.4897 -0.2151 23 FE 3d2+ -0.0001 0.0004 0.0539 -0.0011 -0.6405 0.4803 0.0000 0.1117 0.1597 24 FE 3d2+ -0.0002 0.0005 0.1742 -0.0003 1.4390 -1.1551 -0.0006 -0.2513 -0.4021 25 FE 3d2+ -0.0017 -0.0019 -0.6135 0.0004 -2.0347 0.6771 0.0006 0.7458 0.2396 26 FE 4f0 0.0067 -0.0047 0.0004 0.0111 0.0002 0.0005 -0.0012 0.0006 -0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 -0.0001 -0.0030 0.0030 -0.0001 -0.0001 -0.0067 28 FE 4f2+ 0.0003 0.0000 -0.0006 -0.0001 -0.0034 -0.0075 0.0001 -0.0058 0.0019 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0006 0.0002 30 H1 1s 0.0285 0.0842 0.1709 -0.0885 0.0351 -0.4515 0.7674 0.0888 0.7449 31 H1 1s 1.4330 -0.3435 -0.1353 0.1198 0.2171 1.2092 -1.3752 -0.0813 -1.5475 32 H2 1s 0.0567 0.1679 -0.1711 -0.1762 -0.0354 0.4497 1.5371 -0.0874 -0.7417 33 H2 1s 2.8633 -0.6863 0.1350 0.2377 -0.2160 -1.2056 -2.7595 0.0771 1.5430 34 O1 1s -0.0307 -0.0129 0.0181 0.0121 -0.0005 -0.1762 0.0197 -0.0138 0.0265 35 O1 1s -0.0381 -0.0373 0.2500 -0.1191 0.0797 -0.0683 0.2195 -0.0090 0.3318 36 O1 2px -0.2458 0.0920 0.0819 -0.0399 -0.0649 -0.0083 -0.2558 0.0563 -0.3746 37 O1 2px -0.7220 0.0379 0.1149 0.1003 0.0163 -0.5162 0.2295 -0.1364 0.2671 38 O1 2px -1.4343 0.2735 -0.0069 0.1305 -0.0573 -1.0861 0.7914 -0.1094 1.0836 39 O23 1s -0.0611 -0.0260 -0.0178 0.0246 0.0003 0.1763 0.0400 0.0140 -0.0265 40 O23 1s -0.0820 -0.0756 -0.2506 -0.2375 -0.0792 0.0687 0.4404 0.0091 -0.3312 41 O23 2px 0.2465 -0.0922 -0.2225 0.0398 0.2208 -0.0283 0.2565 0.0440 -0.1554 42 O23 2px 0.7213 -0.0373 0.3388 -0.1012 -0.1992 -0.1568 -0.2314 0.0287 0.0903 43 O23 2px 1.4379 -0.2747 -0.6455 -0.1317 -1.4756 -0.5070 -0.7946 0.0177 0.9151 44 O23 2py 0.4259 -0.1590 0.2231 0.0685 -0.2019 0.0061 0.4452 0.0405 -0.3418 45 O23 2py 1.2471 -0.0645 -0.0649 -0.1748 0.1352 -0.5038 -0.4026 -0.1759 0.2572 46 O23 2py 2.4884 -0.4726 0.3637 -0.2279 0.7872 -0.9587 -1.3761 -0.1383 0.7220 47 N1 1s -0.0281 0.1295 -0.1242 0.0434 -0.0483 -0.0195 -0.0025 -0.0127 0.0125 48 N1 2px -0.0917 -0.5734 0.0397 -0.1488 0.2391 0.0322 -0.0355 1.2814 -0.8043 49 N1 2px 0.0378 0.5024 -0.7946 0.3852 0.2596 0.0302 -0.1179 -1.2234 0.7138 50 N1 2py -0.1590 -0.9924 0.7016 -0.2582 0.1444 0.3760 -0.0608 -1.0394 0.0597 51 N1 2py 0.0641 0.8700 -0.7640 0.6664 -0.7150 -0.0781 -0.2046 0.8613 0.2484 52 N1 2pz -0.0800 -0.5051 0.4015 -0.2480 0.2061 0.2650 0.2223 0.5595 0.4796 53 N1 2pz 0.7982 1.4706 -0.8173 -0.0485 -0.1652 -0.1434 -0.0030 -0.5144 -0.1285 54 N2 1s -0.0139 0.0649 0.1240 0.0217 0.0483 0.0195 -0.0013 0.0128 -0.0124 55 N2 2px 0.0917 0.5741 0.6256 0.1493 0.2446 0.3414 0.0361 -0.2614 -0.3534 56 N2 2px -0.0367 -0.5044 -1.0581 -0.3838 -0.4881 -0.0521 0.1177 0.1362 0.5756 57 N2 2pz -0.0396 -0.2531 -0.4008 -0.1243 -0.2063 -0.2653 0.1117 -0.5633 -0.4846 58 N2 2pz 0.4004 0.7364 0.8149 -0.0251 0.1644 0.1430 -0.0017 0.5200 0.1365 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1170 -1.5353 -0.9076 -0.7955 -0.7469 -0.7156 -1.0437 -0.9872 -0.1548 -0.0705 1 FE 2py -0.1581 -0.0091 0.0130 -0.0115 -0.0045 0.0000 -0.0006 0.0026 0.0055 -0.0048 2 FE 2py -1.0485 -0.0634 0.0931 -0.0826 -0.0325 -0.0002 -0.0040 0.0188 0.0403 -0.0347 3 FE 2py -0.5500 -0.0194 0.0317 -0.0653 -0.0492 -0.0004 -0.0053 -0.0117 -0.0188 -0.0268 4 FE 2py -0.0053 0.0476 -0.0766 0.1094 0.0611 -0.0002 0.0186 0.0033 0.5437 1.0371 5 FE 2py -0.0002 -0.0026 -0.0072 0.2220 0.2130 0.0019 0.0184 0.0680 -1.8978 -1.4366 6 FE 3d2- -0.0012 -0.0200 0.0416 0.0879 -0.0355 -0.0007 -1.2188 -0.3586 -0.0224 0.0556 7 FE 3d2- -0.0004 -0.0175 0.0177 0.0843 -0.0117 -0.0003 -0.3222 -0.0911 -0.0158 -0.0382 8 FE 3d2- 0.0012 -0.0077 0.0445 0.1742 0.1453 0.0014 0.0409 0.1065 0.0881 0.9304 9 FE 3d1- -0.0013 -0.0315 0.1214 0.0494 0.0806 0.0007 0.3407 -1.2298 0.0086 0.0396 10 FE 3d1- -0.0004 -0.0306 0.0642 0.0661 0.0913 0.0011 0.0906 -0.3112 -0.0336 -0.0466 11 FE 3d1- -0.0014 0.0007 0.0284 0.1439 0.1455 0.0010 0.0107 0.0934 0.2567 -0.1890 12 FE 4f3- 0.0014 0.0000 0.0000 0.0004 0.0004 -0.0035 0.0000 0.0002 0.0000 0.0002 13 FE 4f2- 0.0011 0.0018 -0.0024 -0.0013 0.0038 0.0000 -0.0009 -0.0008 0.0000 -0.0009 14 FE 4f1- 0.0010 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0002 -0.0005 -0.0002 0.0012 15 H2 1s -0.0003 -0.1725 -0.3302 -0.0196 0.0714 0.0008 -0.0036 -0.0575 0.0071 -0.0661 16 H2 1s -0.0016 -0.0210 -0.1389 -0.1609 -0.0903 -0.0011 -0.0218 -0.0946 0.1295 0.6412 17 O1 2py -0.0007 0.0037 -0.0696 0.2787 -0.3687 -0.3628 0.0716 -0.0246 0.0508 0.0715 18 O1 2py -0.0016 0.0011 -0.0533 0.2189 -0.3184 -0.3062 0.0698 -0.0289 0.0080 0.0851 19 O1 2py -0.0002 0.0007 -0.0101 -0.0981 -0.1836 -0.0875 -0.0080 -0.0574 0.3545 -0.3659 20 O23 1s -0.0069 0.6252 -0.0966 -0.0504 0.0173 0.0000 -0.0288 -0.0977 0.0665 -0.0867 21 O23 1s 0.0098 -0.7347 0.1713 -0.0156 -0.1749 -0.0024 0.0563 0.1463 -0.3572 0.0733 22 O23 2px 0.0039 0.0248 0.4043 -0.2144 0.2674 -0.6145 -0.0520 0.0869 0.0095 -0.1548 23 O23 2px 0.0029 0.0037 0.3331 -0.1955 0.2087 -0.5187 -0.0483 0.0977 0.0975 -0.1351 24 O23 2px 0.0000 0.0109 0.0627 -0.0087 0.0736 -0.1482 0.0054 0.0472 0.0641 1.9413 25 O23 2py 0.0054 0.0499 0.5615 0.1937 -0.3010 0.3529 0.0531 0.1010 0.1184 -0.1239 26 O23 2py 0.0014 0.0087 0.4697 0.1051 -0.2970 0.2964 0.0562 0.1111 0.1846 -0.0621 27 O23 2py -0.0001 0.0196 0.0894 -0.2079 -0.2485 0.0837 -0.0062 -0.0329 0.8226 2.6249 28 N1 1s -0.0028 -0.0014 0.0098 0.1490 0.1254 0.0010 0.0046 0.0317 0.0368 -0.0064 29 N1 2px 0.0019 0.0003 -0.0230 -0.3797 -0.3192 -0.0073 -0.0249 -0.0931 0.0417 -0.0919 30 N1 2px 0.0014 0.0042 -0.0304 -0.3994 -0.3205 0.0000 -0.0315 -0.1432 0.1750 -0.4711 31 N1 2py 0.0031 0.0018 -0.0405 -0.6503 -0.5410 -0.0017 -0.0311 -0.1632 -0.0615 0.0848 32 N1 2py 0.0047 -0.0094 -0.0346 -0.8020 -0.6626 -0.0070 -0.0637 -0.2704 0.1864 0.4007 33 N1 2pz 0.0027 0.0005 -0.0302 -0.5479 -0.4422 -0.0036 -0.0233 -0.1359 0.0198 0.1667 34 N1 2pz 0.0031 -0.0009 -0.0373 -0.5796 -0.5117 -0.0042 -0.0488 -0.2066 0.1500 0.5156 35 N2 2py -0.0001 0.0006 -0.0003 0.0034 0.0058 -0.0027 0.0060 -0.0010 -0.0671 0.1230 36 N2 2py 0.0013 -0.0084 0.0092 -0.0557 -0.0545 0.0012 -0.0046 -0.0113 -0.0591 0.6111 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0408 -0.0089 -0.0015 0.0536 0.0730 0.1260 0.2111 0.2188 0.2876 0.7805 1 FE 2py -0.0019 -0.0099 0.0001 -0.0032 0.0000 0.0277 0.0078 -0.0011 0.0173 0.0271 2 FE 2py -0.0136 -0.0724 0.0009 -0.0235 0.0003 0.2030 0.0577 -0.0079 0.1276 0.2041 3 FE 2py -0.0148 -0.0253 0.0003 0.0106 0.0002 0.1536 0.0505 -0.0546 0.0818 -0.1247 4 FE 2py -0.1259 0.5824 -0.0071 0.0350 -0.0031 -2.4471 -0.7748 1.1554 0.1111 0.0789 5 FE 2py 0.7304 -2.1015 0.0183 -1.4496 0.0003 -0.0368 0.0265 -0.8294 -1.5207 -0.6172 6 FE 3d2- 0.0421 0.0423 -0.0005 0.0343 -0.0001 0.0365 0.1492 0.0247 -0.0716 0.0553 7 FE 3d2- 0.0487 0.0515 -0.0005 0.0652 -0.0002 -0.0644 0.1469 -0.0674 -0.0446 0.1439 8 FE 3d2- -0.4144 -0.9091 0.0079 -0.9861 0.0021 0.1982 -3.2274 -0.3083 2.0303 -0.5686 9 FE 3d1- -0.0819 -0.0348 0.0004 -0.0148 0.0002 0.0660 -0.0618 -0.0771 -0.0783 -0.3214 10 FE 3d1- -0.0244 -0.0316 0.0003 -0.0251 0.0000 -0.0996 -0.1307 -0.0477 -0.0659 1.0131 11 FE 3d1- 0.1118 0.6520 -0.0060 0.9366 -0.0003 -0.0996 2.0544 -0.4094 1.4021 -1.0765 12 FE 4f3- -0.0006 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0000 0.0004 -0.0007 0.0023 0.0023 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0016 0.0000 0.0019 -0.0002 -0.0063 0.0017 -0.0040 15 H2 1s 0.0797 0.0147 -0.0001 -0.0684 -0.0002 0.0242 0.0323 0.3038 0.0393 0.2949 16 H2 1s -0.4163 0.3016 -0.0022 -0.1209 -0.0009 0.3854 -0.0860 4.0763 1.2775 -0.2447 17 O1 2py 0.0477 -0.0905 -0.0662 -0.0779 0.0666 0.0197 0.1614 -0.0131 0.0385 0.1786 18 O1 2py 0.0726 -0.1498 -0.1434 -0.1602 0.2042 -0.0062 0.4366 -0.0690 0.0354 -0.1885 19 O1 2py -0.1583 1.3834 0.6496 1.7478 -1.3112 0.5979 1.1293 0.4166 0.0591 0.4055 20 O23 1s 0.0574 -0.0760 0.0007 -0.0549 0.0001 0.0873 0.0415 0.0621 0.1344 0.0316 21 O23 1s -0.0497 0.1690 -0.0023 0.1853 -0.0010 -0.9649 -0.1509 -0.5895 -1.9578 0.4306 22 O23 2px 0.0479 0.0890 -0.1168 0.0058 0.1156 -0.0394 -0.1821 0.2055 0.0062 -0.2276 23 O23 2px 0.0631 0.1696 -0.2515 -0.0071 0.3536 -0.0828 -0.5406 0.6912 -0.0228 0.0641 24 O23 2px -1.0289 -0.5369 1.1492 -0.8617 -2.2710 -0.1787 -1.3781 1.4431 1.7847 -0.3474 25 O23 2py 0.1794 -0.0244 0.0674 -0.1457 -0.0673 -0.0286 0.0083 0.3299 0.0881 -0.0361 26 O23 2py 0.2554 0.0000 0.1445 -0.3310 -0.2054 -0.1554 -0.0638 1.0590 0.0315 -0.2674 27 O23 2py -2.0997 1.8118 -0.6770 1.9920 1.3133 0.8806 -0.1250 3.3359 3.2090 0.2104 28 N1 1s -0.0215 -0.0313 0.0005 -0.0462 0.0001 0.1087 0.0155 0.0104 -0.1268 0.2133 29 N1 2px -0.2462 0.0297 0.3526 -0.0565 0.3100 -0.1198 0.1041 0.0718 -0.0970 -0.6970 30 N1 2px -0.6118 0.3406 1.0214 0.1522 1.2900 -1.2428 1.3494 0.2783 -0.0372 0.7481 31 N1 2py -0.0171 0.3916 -0.2068 -0.2207 -0.1797 0.0262 -0.0252 -0.0160 -0.0812 -0.8398 32 N1 2py -0.0702 1.3826 -0.6024 -0.6259 -0.7483 -0.8003 -0.3448 -0.2433 0.9524 1.6660 33 N1 2pz 0.2086 -0.1583 0.0000 0.3976 0.0002 0.0479 -0.0902 0.1798 -0.2433 -0.6879 34 N1 2pz 0.5873 -0.4939 0.0000 1.5034 0.0005 -0.7289 -1.2657 0.6299 0.1467 1.4084 35 N2 2py 0.2063 0.1756 0.2016 -0.0612 0.1790 0.1159 -0.1026 -0.0701 0.0433 0.1838 36 N2 2py 0.4999 0.4125 0.5863 -0.4449 0.7458 0.6728 -1.3401 -0.3619 0.5082 0.1851 Orbital 21 22 23 24 25 26 Energy 0.9067 1.1514 1.2354 1.2652 1.2766 1.2934 1 FE 2py 0.0138 -0.0122 -0.0149 0.0000 0.0036 0.0001 2 FE 2py 0.1044 -0.0936 -0.1142 -0.0001 0.0281 0.0008 3 FE 2py -0.0505 0.0965 0.0868 0.0003 -0.0093 -0.0008 4 FE 2py -0.0925 -0.8517 0.0282 -0.0034 0.3644 0.0049 5 FE 2py -0.6274 0.4739 0.2950 0.0033 -0.7207 -0.0074 6 FE 3d2- -0.6131 -0.4808 -0.1072 0.0018 -0.1614 -0.0019 7 FE 3d2- 1.4515 1.1550 0.2489 -0.0040 0.4042 0.0045 8 FE 3d2- -2.0603 -0.6760 -0.7425 -0.0028 -0.2469 0.0010 9 FE 3d1- 0.4401 -0.5262 0.0390 -0.0009 -0.1913 -0.0011 10 FE 3d1- -0.8211 1.2959 -0.0775 0.0033 0.4060 0.0013 11 FE 3d1- 0.7582 -0.2017 0.4885 0.0009 -0.2121 -0.0044 12 FE 4f3- 0.0000 -0.0004 0.0002 -0.0188 0.0003 0.0011 13 FE 4f2- -0.0035 0.0077 0.0059 0.0001 -0.0016 0.0004 14 FE 4f1- 0.0024 0.0026 -0.0001 0.0000 -0.0067 -0.0001 15 H2 1s 0.0672 0.7807 -0.1463 0.0014 -1.2924 -0.0100 16 H2 1s 0.3782 -2.0913 0.1253 -0.0057 2.6894 0.0250 17 O1 2py -0.1643 -0.0160 0.0120 0.5515 0.0226 -0.1757 18 O1 2py 0.1287 0.0670 0.0622 -0.7360 -0.0306 0.2155 19 O1 2py 0.9812 0.0229 0.0486 0.5868 0.2513 0.0785 20 O23 1s -0.0014 0.3053 0.0243 0.0014 -0.0458 -0.0013 21 O23 1s 0.1459 0.1191 0.0187 0.0016 -0.5754 -0.0048 22 O23 2px 0.1983 0.0067 0.0409 0.9698 -0.3383 -0.3157 23 O23 2px -0.1253 -0.5045 -0.1748 -1.2986 0.2511 0.3909 24 O23 2px -0.7983 -0.9589 -0.1385 1.0199 0.7252 0.1344 25 O23 2py 0.0137 -0.0217 0.0923 -0.5582 -0.5560 0.1749 26 O23 2py 0.0419 -0.7379 -0.1745 0.7458 0.3937 -0.2172 27 O23 2py 0.5786 -1.6166 -0.1513 -0.5949 1.7526 -0.0564 28 N1 1s 0.0878 -0.0337 -0.0225 0.0003 0.0215 0.0001 29 N1 2px -0.1607 0.3771 -1.0342 0.4299 0.0439 1.3377 30 N1 2px 0.7328 -0.0790 0.8546 -0.4427 0.2626 -1.0623 31 N1 2py -0.4220 0.4655 0.0843 -0.2465 -0.7307 -0.7707 32 N1 2py 0.5910 -0.0597 -0.2339 0.2559 0.9966 0.6152 33 N1 2pz -0.3692 0.4588 0.9669 -0.0059 0.8389 -0.0010 34 N1 2pz 0.3077 -0.2479 -0.8936 0.0015 -0.2342 0.0061 35 N2 2py -0.0719 -0.0938 0.9479 0.2480 -0.4158 0.7644 36 N2 2py -0.3391 0.0385 -0.8655 -0.2582 0.2803 -0.6074 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6850 -3.1140 -3.1166 -0.8763 -0.7854 -0.7736 -0.7538 -0.9922 -1.0405 -1.0109 1 FE 1s -0.6134 -0.0012 0.0001 -0.0967 -0.0002 -0.0004 -0.0169 0.0001 0.0005 0.0079 2 FE 1s -1.0883 -0.0005 0.0000 -0.2039 -0.0004 -0.0008 -0.0376 0.0004 0.0012 0.0135 3 FE 1s -0.7201 -0.0084 0.0006 -0.1916 -0.0006 -0.0007 -0.0370 -0.0008 0.0003 0.0361 4 FE 1s -0.0270 0.0218 -0.0015 0.1429 -0.0034 0.0102 0.5300 0.0028 -0.0010 -0.1921 5 FE 1s 0.0261 0.0204 0.0013 0.2159 0.0243 -0.0249 -1.2048 -0.0011 0.0025 0.1197 6 FE 1s 0.0002 0.0054 -0.0003 -0.0994 -0.0003 0.0015 0.0766 0.0001 0.0002 -0.0111 7 FE 2px 0.0000 -0.0171 -0.1571 0.0001 -0.0196 -0.0028 -0.0002 0.0024 -0.0005 0.0001 8 FE 2px 0.0001 -0.1131 -1.0426 0.0007 -0.1402 -0.0198 -0.0012 0.0178 -0.0039 0.0005 9 FE 2px 0.0000 -0.0591 -0.5479 0.0002 -0.0633 -0.0419 0.0005 -0.0096 -0.0030 -0.0002 10 FE 2px 0.0000 0.0012 -0.0013 -0.0016 0.1769 -0.1182 0.0062 -0.0890 0.0065 -0.0023 11 FE 2px 0.0001 0.0003 0.0013 -0.0008 0.2072 0.3863 -0.0061 0.1010 0.0093 0.0019 12 FE 2pz -0.0001 0.1570 -0.0169 -0.0047 -0.0001 0.0003 0.0144 0.0000 0.0000 0.0007 13 FE 2pz -0.0005 1.0417 -0.1123 -0.0331 -0.0009 0.0024 0.1028 -0.0001 0.0000 0.0047 14 FE 2pz -0.0010 0.5512 -0.0598 -0.0645 -0.0012 0.0021 0.0965 0.0003 0.0001 -0.0077 15 FE 2pz 0.0054 -0.0204 0.0003 0.3701 0.0038 -0.0151 -0.6496 -0.0038 -0.0004 0.1686 16 FE 2pz -0.0057 -0.0101 0.0001 0.2310 -0.0019 -0.0008 -0.0269 -0.0004 -0.0007 0.0076 17 FE 3d0 -0.0010 0.0010 -0.0002 -0.0451 0.0019 -0.0045 -0.1175 0.0306 0.0009 -1.2544 18 FE 3d0 -0.0018 0.0062 -0.0005 -0.0317 0.0009 -0.0018 -0.0343 0.0090 0.0004 -0.4038 19 FE 3d0 -0.0041 0.0132 -0.0009 -0.3162 -0.0052 0.0110 0.5036 0.0012 -0.0002 -0.0908 20 FE 3d1+ -0.0002 -0.0002 -0.0020 0.0004 -0.0354 0.1217 -0.0026 -1.0073 -0.7677 -0.0250 21 FE 3d1+ -0.0011 -0.0003 -0.0020 -0.0017 0.0020 0.1296 -0.0030 -0.2552 -0.2469 -0.0067 22 FE 3d1+ 0.0004 -0.0009 -0.0024 -0.0010 0.1283 0.4185 -0.0084 0.1944 0.0176 0.0043 23 FE 3d2+ -0.0001 0.0000 0.0001 -0.0008 0.0775 -0.1116 0.0024 0.7923 -0.9765 0.0186 24 FE 3d2+ -0.0005 0.0000 -0.0001 -0.0011 0.0257 -0.1038 0.0021 0.1861 -0.2950 0.0047 25 FE 3d2+ 0.0002 0.0005 0.0021 -0.0013 0.0666 0.0070 0.0005 -0.0259 0.0096 -0.0007 26 FE 4f0 0.0002 0.0009 -0.0003 0.0013 0.0004 0.0012 0.0035 0.0002 0.0001 -0.0007 27 FE 4f1+ 0.0000 -0.0013 0.0002 -0.0005 -0.0007 0.0007 0.0003 0.0001 -0.0001 0.0000 28 FE 4f2+ 0.0000 0.0002 -0.0001 0.0007 -0.0029 0.0004 -0.0006 0.0008 -0.0003 0.0001 29 FE 4f3+ 0.0001 0.0004 -0.0006 0.0012 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0007 30 O1 2pz -0.0008 -0.0026 -0.0035 0.1727 0.4067 -0.2166 0.2783 -0.0993 0.0302 -0.0583 31 O1 2pz 0.0000 -0.0024 -0.0034 0.1409 0.3509 -0.1444 0.2260 -0.0967 0.0286 -0.0508 32 O1 2pz -0.0018 0.0022 -0.0012 -0.1754 -0.0453 -0.1995 0.3579 -0.0706 -0.0071 -0.0503 33 O23 2pz -0.0015 -0.0040 0.0043 0.3502 -0.4115 0.2337 0.5297 0.1039 -0.0308 -0.1113 34 O23 2pz 0.0001 -0.0030 0.0036 0.2862 -0.3551 0.1587 0.4326 0.1008 -0.0292 -0.0964 35 O23 2pz -0.0032 0.0052 0.0001 -0.3519 0.0300 0.2233 0.7064 0.0736 0.0067 -0.0968 36 N1 1s -0.0021 0.0025 -0.0017 0.1143 0.0510 0.1007 -0.1029 0.0203 0.0012 0.0094 37 N1 2px -0.0002 -0.0018 0.0010 -0.2785 -0.1142 -0.2468 0.2552 -0.0603 -0.0143 -0.0200 38 N1 2px 0.0003 -0.0009 0.0020 -0.2670 -0.2676 -0.4491 0.2794 -0.1471 -0.0096 -0.0328 39 N1 2py -0.0003 -0.0030 0.0022 -0.4816 -0.2297 -0.4318 0.4415 -0.1005 0.0031 -0.0344 40 N1 2py 0.0008 -0.0017 0.0026 -0.4639 -0.1892 -0.4091 0.4772 -0.1310 -0.0101 -0.0541 41 N1 2pz -0.0003 -0.0022 0.0017 -0.3918 -0.1868 -0.3556 0.3433 -0.0825 -0.0096 -0.0422 42 N1 2pz 0.0015 -0.0050 0.0024 -0.4225 -0.2108 -0.4351 0.4339 -0.1442 -0.0107 -0.0349 43 N2 1s -0.0011 0.0015 0.0014 0.0574 -0.0487 -0.1040 -0.0487 -0.0206 -0.0013 0.0042 44 N2 2px 0.0001 0.0022 0.0019 0.2797 -0.2450 -0.5140 -0.2415 -0.1188 -0.0048 0.0166 45 N2 2px -0.0006 0.0016 0.0031 0.2687 -0.2854 -0.5959 -0.2607 -0.1888 -0.0136 0.0257 46 N2 2pz -0.0001 -0.0014 -0.0014 -0.1969 0.1793 0.3665 0.1620 0.0840 0.0098 -0.0188 47 N2 2pz 0.0010 -0.0030 -0.0018 -0.2121 0.2007 0.4484 0.2044 0.1454 0.0110 -0.0129 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1789 -0.1374 -0.1041 -0.0337 -0.0263 -0.0006 -0.0007 0.0702 0.0838 0.1354 1 FE 1s -0.0146 -0.0001 -0.0096 0.0001 -0.0047 0.0304 0.0008 0.1695 -0.0009 -0.0004 2 FE 1s -0.0295 -0.0002 -0.0168 0.0004 0.0041 0.0677 0.0019 0.3248 -0.0017 -0.0008 3 FE 1s -0.0470 -0.0001 -0.0424 -0.0007 -0.0683 0.0798 0.0015 0.6335 -0.0030 -0.0013 4 FE 1s 0.4170 0.0009 0.5159 0.0107 0.9553 0.6462 0.0287 -4.5165 0.0204 0.0105 5 FE 1s -6.6590 -0.0151 -7.8582 0.0827 5.5600 -13.4361 -0.3625 1.0157 -0.0146 -0.0037 6 FE 1s 0.9402 0.0002 -8.2547 0.0499 3.2457 -4.5556 -0.1178 0.2472 -0.0030 0.0005 7 FE 2px 0.0000 -0.0026 0.0000 -0.0010 0.0000 -0.0001 0.0029 -0.0001 -0.0141 -0.0223 8 FE 2px 0.0000 -0.0185 0.0000 -0.0075 -0.0001 -0.0006 0.0212 -0.0009 -0.1036 -0.1633 9 FE 2px 0.0000 -0.0128 0.0000 -0.0323 0.0005 0.0008 -0.0296 -0.0007 -0.0981 -0.1003 10 FE 2px -0.0008 0.1951 0.0001 0.6288 -0.0114 -0.0180 0.6374 0.0171 2.3813 1.6638 11 FE 2px -0.0065 4.1471 0.0002 2.3521 -0.0455 -0.0614 2.0352 0.0000 0.8622 -2.5143 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0002 0.0103 0.0003 0.0121 -0.0001 -0.0001 13 FE 2pz -0.0357 -0.0001 -0.0222 0.0000 -0.0015 0.0754 0.0022 0.0884 -0.0007 -0.0006 14 FE 2pz 0.0224 0.0000 0.0171 -0.0001 -0.0121 -0.0820 -0.0024 0.0331 -0.0003 0.0000 15 FE 2pz -0.3282 -0.0003 -0.2393 -0.0004 0.0295 1.4177 0.0401 -1.4393 0.0115 -0.0001 16 FE 2pz 3.2924 0.0071 5.1450 -0.0467 -3.0290 8.0185 0.2201 -0.3540 0.0056 -0.0012 17 FE 3d0 -0.0361 -0.0001 -0.0407 -0.0011 -0.0827 0.0696 0.0016 -0.0240 0.0001 -0.0003 18 FE 3d0 0.0023 -0.0001 -0.0072 -0.0005 -0.0444 -0.0148 -0.0007 -0.0187 0.0001 0.0000 19 FE 3d0 0.5494 0.0011 0.4662 -0.0052 -0.4172 -2.2572 -0.0673 0.9401 -0.0085 0.0073 20 FE 3d1+ 0.0000 -0.0497 -0.0001 0.0583 -0.0010 0.0000 0.0057 0.0001 -0.0081 -0.0824 21 FE 3d1+ 0.0000 -0.0036 0.0000 0.0472 -0.0007 0.0001 0.0002 0.0001 -0.0008 0.0495 22 FE 3d1+ 0.0010 -0.6910 -0.0001 -0.5071 0.0089 0.0069 -0.2171 0.0007 0.0735 0.0639 23 FE 3d2+ 0.0001 0.0054 0.0001 0.0931 -0.0010 0.0005 -0.0172 0.0000 -0.0028 0.0579 24 FE 3d2+ 0.0001 -0.0209 0.0001 0.0333 -0.0003 0.0003 -0.0092 -0.0001 -0.0032 0.0069 25 FE 3d2+ -0.0008 0.4675 0.0001 0.2341 -0.0058 -0.0112 0.3628 0.0016 0.3066 -1.0691 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0029 -0.0008 0.0004 -0.0002 -0.0002 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0005 0.0029 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0007 0.0002 -0.0020 -0.0003 0.0005 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0001 -0.0003 0.0017 0.0006 -0.0001 30 O1 2pz -0.0284 -0.0581 -0.0015 0.0462 0.0766 0.0556 0.0920 0.0731 0.0520 -0.1202 31 O1 2pz -0.0430 -0.0729 -0.0081 0.0495 0.1243 0.1219 0.1290 0.0675 0.1409 -0.2833 32 O1 2pz 0.4366 -0.5546 0.3795 -0.7517 -0.7687 -0.9271 -1.0632 0.8856 -2.4595 1.1184 33 O23 2pz -0.0573 0.0583 -0.0029 -0.0435 0.1574 0.1197 -0.0858 0.1465 -0.0537 0.1199 34 O23 2pz -0.0864 0.0730 -0.0163 -0.0451 0.2532 0.2553 -0.1157 0.1350 -0.1423 0.2832 35 O23 2pz 0.8701 0.5571 0.7596 0.7227 -1.5846 -1.9467 0.9627 1.8056 2.4456 -1.1151 36 N1 1s -0.0496 -0.0116 -0.0333 0.0058 0.0283 0.1109 0.0159 0.0990 -0.0213 -0.0927 37 N1 2px 0.0050 0.1102 0.0078 -0.3628 -0.0857 -0.0679 -0.2982 -0.1381 0.3179 -0.0753 38 N1 2px 0.0000 0.0161 0.0045 -1.0736 -0.3102 -0.2140 -0.9275 -0.6414 1.5281 -0.0337 39 N1 2py 0.0090 -0.0916 0.0138 0.2473 -0.1625 -0.1291 -0.1054 -0.2419 -0.1046 0.0361 40 N1 2py 0.0002 -0.2786 0.0086 0.8052 -0.5811 -0.4081 -0.2674 -1.1219 -0.1915 0.6107 41 N1 2pz 0.1197 -0.0136 0.1813 -0.1619 0.3153 -0.3198 0.1856 -0.0785 -0.0744 0.0994 42 N1 2pz 0.0103 -0.0953 0.1702 -0.4312 0.9062 -0.7900 0.6176 -0.5742 -0.1819 1.0935 43 N2 1s -0.0249 0.0116 -0.0167 -0.0054 0.0144 0.0561 -0.0108 0.0499 0.0206 0.0923 44 N2 2px -0.0052 -0.0238 -0.0078 0.0359 0.0932 0.0835 -0.2322 0.1399 0.0666 -0.0074 45 N2 2px 0.0003 -0.2323 -0.0044 0.1736 0.3324 0.2611 -0.6689 0.6524 0.5893 0.5046 46 N2 2pz 0.0600 0.0138 0.0911 0.1686 0.1562 -0.1515 -0.1966 -0.0394 0.0748 -0.0995 47 N2 2pz 0.0056 0.0952 0.0862 0.4507 0.4500 -0.3674 -0.6449 -0.2895 0.1877 -1.0964 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1698 0.2102 0.2656 0.3376 0.3408 0.7408 0.7874 0.9730 1.2070 1.2179 1 FE 1s -0.0473 0.0472 -0.0003 0.1502 -0.0131 0.0000 0.0102 -0.0004 -0.0012 0.1221 2 FE 1s -0.1083 0.0578 -0.0006 0.2938 -0.0257 0.0003 -0.0776 -0.0010 -0.0032 0.3267 3 FE 1s -0.1053 0.3285 -0.0007 0.5933 -0.0515 -0.0019 0.4874 0.0000 -0.0013 0.2324 4 FE 1s -0.5591 -3.9401 0.0046 -3.5853 0.3113 0.0135 -3.6810 -0.0004 0.0137 -2.2766 5 FE 1s -27.1270 29.5902 -0.0187 -6.1389 0.5216 -0.0288 9.9115 0.0001 0.0493 -5.0443 6 FE 1s -2.2138 1.3871 -0.0009 -1.0502 0.0901 0.0015 -0.2669 -0.0001 -0.0023 0.3740 7 FE 2px 0.0000 0.0000 -0.0094 -0.0029 -0.0332 -0.0261 -0.0001 0.0061 -0.0046 -0.0001 8 FE 2px -0.0002 -0.0001 -0.0695 -0.0217 -0.2454 -0.1970 -0.0009 0.0462 -0.0351 -0.0005 9 FE 2px 0.0001 0.0000 -0.0827 -0.0186 -0.2161 0.1124 0.0005 -0.0090 0.0801 0.0007 10 FE 2px -0.0020 0.0017 1.6516 0.3888 4.4946 -0.8372 -0.0040 -0.4673 -0.4755 -0.0026 11 FE 2px -0.0029 -0.0014 0.8849 0.1610 1.8373 1.2157 0.0033 0.0723 0.3843 0.0027 12 FE 2pz -0.0110 0.0122 0.0000 -0.0240 0.0020 0.0001 -0.0397 0.0000 0.0001 -0.0060 13 FE 2pz -0.0808 0.0900 -0.0002 -0.1773 0.0149 0.0008 -0.2994 0.0000 0.0004 -0.0457 14 FE 2pz -0.1570 0.0342 0.0000 -0.2922 0.0252 0.0000 0.0862 -0.0001 0.0012 -0.1736 15 FE 2pz 4.7834 0.7296 -0.0002 6.8548 -0.5915 -0.0096 1.9363 0.0005 -0.0263 3.8042 16 FE 2pz 7.3607 -6.6858 0.0044 2.0934 -0.1782 0.0003 -0.5333 0.0001 -0.0064 0.5658 17 FE 3d0 0.0239 0.1158 -0.0001 -0.2067 0.0179 0.0006 -0.1458 -0.0001 -0.0060 0.6942 18 FE 3d0 -0.0175 0.1551 0.0001 -0.0286 0.0024 -0.0009 0.2935 0.0003 0.0160 -1.9502 19 FE 3d0 -2.4894 -8.2261 0.0040 -2.1472 0.1839 0.0141 -3.9738 -0.0011 -0.0069 0.3494 20 FE 3d1+ -0.0001 0.0001 -0.1251 0.0011 0.0084 0.2347 0.0010 -0.3548 -0.7331 -0.0050 21 FE 3d1+ -0.0001 0.0001 -0.0797 0.0075 0.0942 -0.8014 -0.0033 0.7593 1.6914 0.0120 22 FE 3d1+ 0.0018 0.0016 3.0738 -0.4031 -4.6633 1.6154 0.0065 -1.2940 -0.5710 -0.0020 23 FE 3d2+ 0.0000 -0.0001 -0.1467 0.0016 0.0177 -0.1392 -0.0005 -0.7558 0.3057 0.0022 24 FE 3d2+ 0.0000 -0.0002 -0.1796 0.0002 0.0011 0.4892 0.0018 1.6395 -0.7071 -0.0056 25 FE 3d2+ -0.0015 0.0020 5.0063 0.0288 0.3212 0.0529 0.0004 -2.0013 -0.0816 0.0026 26 FE 4f0 -0.0036 -0.0042 0.0001 -0.0033 -0.0004 0.0003 -0.0036 -0.0001 0.0008 -0.0182 27 FE 4f1+ 0.0008 -0.0002 0.0014 -0.0004 -0.0063 0.0012 -0.0003 0.0018 0.0096 0.0003 28 FE 4f2+ -0.0004 0.0002 0.0023 0.0010 0.0063 -0.0019 0.0003 -0.0004 -0.0048 0.0000 29 FE 4f3+ 0.0017 -0.0011 -0.0014 0.0055 -0.0002 -0.0003 0.0003 0.0004 0.0000 0.0099 30 O1 2pz -0.0841 -0.0027 -0.0817 0.1328 -0.1710 -0.0623 0.0097 -0.0855 0.2046 -0.1242 31 O1 2pz -0.2022 -0.0304 -0.2179 0.3026 -0.5402 -0.0510 0.1855 0.0313 0.2265 0.3181 32 O1 2pz 1.9423 -4.2249 -2.1913 -0.3154 -0.2818 -0.5325 -2.2395 0.7475 0.0233 0.4831 33 O23 2pz -0.1689 -0.0050 0.0821 0.3070 0.1328 0.0619 0.0199 0.0863 -0.2025 -0.2542 34 O23 2pz -0.4047 -0.0598 0.2178 0.7375 0.4496 0.0485 0.3713 -0.0314 -0.2313 0.6326 35 O23 2pz 3.8775 -8.4500 2.1979 -0.5487 0.3571 0.5551 -4.4742 -0.7478 -0.0408 0.9694 36 N1 1s 0.0379 -0.0385 0.0052 -0.0248 0.0815 -0.1258 -0.1554 0.0013 -0.0253 -0.0158 37 N1 2px -0.0151 -0.1324 -0.1286 -0.1246 0.1200 0.0333 0.5688 0.1652 0.2004 0.2734 38 N1 2px 0.0108 -1.3157 -2.2710 0.5699 0.3469 -1.0932 -1.0842 0.4229 0.1170 0.1627 39 N1 2py -0.0256 -0.2289 0.1399 -0.2305 0.0309 0.7101 0.9875 -0.2824 0.2796 0.4734 40 N1 2py 0.0207 -2.2744 2.3914 0.8941 -0.4927 -0.7320 -1.8735 -0.5763 -0.1611 0.2819 41 N1 2pz 0.2398 0.0106 -0.0926 -0.1535 0.1175 0.4976 0.5623 0.1319 0.3304 -0.6815 42 N1 2pz 2.3452 1.9822 -0.9711 0.5706 0.7994 -1.0250 -0.9109 0.1482 -0.1044 0.4923 43 N2 1s 0.0191 -0.0191 -0.0051 -0.0227 -0.0774 0.1265 -0.0771 -0.0012 0.0255 -0.0076 44 N2 2px 0.0145 0.1323 0.0570 0.1391 0.0516 0.6368 -0.5671 -0.1616 0.3476 -0.2714 45 N2 2px -0.0122 1.3148 0.9332 -0.5518 -0.1132 -1.1906 1.0766 -0.2868 -0.0748 -0.1610 46 N2 2pz 0.1197 0.0051 0.0925 -0.0901 -0.0961 -0.5003 0.2788 -0.1326 -0.3244 -0.3469 47 N2 2pz 1.1713 0.9901 0.9699 0.1772 -0.8626 1.0292 -0.4499 -0.1478 0.0998 0.2498 Orbital 31 32 33 Energy 1.2817 1.2937 1.2986 1 FE 1s 0.0008 -0.0707 0.0022 2 FE 1s 0.0019 -0.1618 0.0050 3 FE 1s 0.0035 -0.2703 0.0087 4 FE 1s -0.0169 1.2139 -0.0367 5 FE 1s -0.0468 3.3105 -0.1078 6 FE 1s -0.0096 0.8380 -0.0287 7 FE 2px -0.0026 -0.0002 -0.0042 8 FE 2px -0.0201 -0.0012 -0.0321 9 FE 2px 0.0294 0.0024 0.0599 10 FE 2px -0.0370 -0.0094 -0.2173 11 FE 2px -0.5536 -0.0221 -0.4587 12 FE 2pz 0.0000 -0.0010 0.0000 13 FE 2pz 0.0000 -0.0079 0.0003 14 FE 2pz -0.0020 0.1512 -0.0048 15 FE 2pz 0.0282 -2.0051 0.0617 16 FE 2pz 0.0214 -1.7110 0.0572 17 FE 3d0 0.0057 -0.4014 0.0127 18 FE 3d0 -0.0160 1.1284 -0.0355 19 FE 3d0 0.0192 -1.5749 0.0534 20 FE 3d1+ -0.1589 -0.0020 -0.0145 21 FE 3d1+ 0.4632 0.0095 0.1456 22 FE 3d1+ -1.7168 -0.0085 0.2992 23 FE 3d2+ -0.1416 0.0006 0.0596 24 FE 3d2+ 0.3062 -0.0051 -0.2477 25 FE 3d2+ -1.9733 -0.0182 0.1478 26 FE 4f0 -0.0006 0.0090 -0.0008 27 FE 4f1+ 0.0023 0.0003 -0.0028 28 FE 4f2+ 0.0008 -0.0006 -0.0009 29 FE 4f3+ 0.0010 -0.0062 0.0007 30 O1 2pz -0.0736 0.1732 -0.1460 31 O1 2pz 0.1748 -0.4370 0.3457 32 O1 2pz 0.6791 -0.0721 -0.5300 33 O23 2pz 0.0674 0.3657 0.1288 34 O23 2pz -0.1583 -0.9170 -0.3023 35 O23 2pz -0.6745 -0.1126 0.5363 36 N1 1s 0.0118 0.0325 0.0149 37 N1 2px -1.0481 0.2429 -1.3978 38 N1 2px 1.6339 -0.3791 1.4050 39 N1 2py 1.0340 0.5392 0.1147 40 N1 2py -1.3505 -0.7873 0.0227 41 N1 2pz -0.6257 -1.1921 0.6648 42 N1 2pz 0.8845 1.8897 -0.5675 43 N2 1s -0.0124 0.0152 -0.0165 44 N2 2px 0.3811 -0.3170 -0.5679 45 N2 2px -0.3688 0.4642 0.6774 46 N2 2pz 0.6459 -0.6157 -0.6025 47 N2 2pz -0.9174 0.9546 0.4711 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1164 -0.7857 -0.7729 -1.0535 -0.9940 -0.1374 -0.0343 -0.0005 0.0113 0.0837 1 FE 2py 0.1581 0.0196 -0.0029 0.0004 -0.0024 -0.0025 -0.0010 -0.0029 0.0000 0.0141 2 FE 2py 1.0490 0.1405 -0.0209 0.0030 -0.0177 -0.0184 -0.0075 -0.0211 -0.0002 0.1033 3 FE 2py 0.5508 0.0632 -0.0425 0.0034 0.0097 -0.0127 -0.0323 0.0295 0.0003 0.0979 4 FE 2py 0.0006 -0.1828 -0.1160 -0.0056 0.0890 0.1939 0.6272 -0.6356 -0.0071 -2.3786 5 FE 2py -0.0015 -0.2038 0.3883 -0.0045 -0.1003 4.1415 2.3712 -2.0276 -0.0217 -0.8656 6 FE 3d2- 0.0007 0.0673 0.1040 -1.0136 0.7677 -0.0079 -0.0848 -0.0169 0.0001 -0.0027 7 FE 3d2- 0.0001 0.0230 0.1004 -0.2712 0.1824 0.0194 -0.0283 -0.0089 0.0000 -0.0027 8 FE 3d2- 0.0023 0.0681 -0.0080 0.0202 -0.0244 -0.4690 -0.2289 0.3628 0.0031 0.3066 9 FE 3d1- 0.0015 0.0443 0.1229 0.7569 1.0264 -0.0477 0.0507 -0.0062 -0.0002 0.0077 10 FE 3d1- 0.0017 0.0018 0.1300 0.2138 0.2608 -0.0025 0.0426 -0.0004 -0.0002 0.0007 11 FE 3d1- 0.0026 -0.1224 0.4201 -0.0219 -0.1955 -0.6888 -0.5147 0.2137 0.0030 -0.0724 12 FE 4f3- -0.0014 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- -0.0012 -0.0029 -0.0005 -0.0005 0.0009 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0011 0.0008 0.0006 0.0001 -0.0001 -0.0001 -0.0010 -0.0018 0.0000 -0.0002 15 O23 2pz -0.0067 0.7106 0.3796 0.0442 -0.1723 0.1016 -0.0796 0.1561 0.0016 0.0914 16 O23 2pz -0.0062 0.6118 0.2546 0.0436 -0.1682 0.1271 -0.0846 0.2161 0.0024 0.2456 17 O23 2pz -0.0018 -0.0662 0.3616 -0.0139 -0.1247 0.9608 1.2861 -1.7822 -0.0203 -4.2533 18 N1 1s 0.0026 -0.0841 0.1790 -0.0013 -0.0352 -0.0201 0.0098 -0.0216 -0.0003 0.0360 19 N1 2px -0.0019 0.2193 -0.4441 -0.0031 0.1007 -0.0916 0.2465 0.1049 -0.4463 0.1056 20 N1 2px -0.0027 0.1783 -0.4220 0.0038 0.1315 -0.2786 0.8007 0.2657 -1.4975 0.1983 21 N1 2py -0.0031 0.3611 -0.7654 0.0069 0.1765 0.0053 -0.0759 0.4100 0.2609 -0.1961 22 N1 2py -0.0049 0.4641 -0.9432 0.0111 0.2990 -0.3041 -0.1378 1.2042 0.8726 -1.2989 23 N1 2pz -0.0027 0.3092 -0.6316 0.0116 0.1434 -0.0229 -0.2871 -0.3351 -0.0008 0.1297 24 N1 2pz -0.0035 0.3456 -0.7734 0.0130 0.2508 -0.1638 -0.7633 -1.1036 -0.0034 0.3248 25 N2 2py 0.0001 -0.0092 0.0015 0.0061 0.0012 0.0824 -0.2541 0.1193 -0.2564 -0.1889 26 N2 2py -0.0003 0.0782 -0.1069 0.0023 0.0357 0.0904 -0.7709 0.3892 -0.8604 -0.8187 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1356 0.2645 0.3408 0.7409 0.9678 1.2066 1.2528 1.2813 1.2986 1 FE 2py 0.0223 0.0093 0.0333 -0.0261 -0.0060 -0.0046 0.0000 -0.0027 0.0041 2 FE 2py 0.1634 0.0687 0.2461 -0.1970 -0.0458 -0.0354 -0.0002 -0.0206 0.0317 3 FE 2py 0.1006 0.0825 0.2169 0.1125 0.0079 0.0801 0.0004 0.0301 -0.0595 4 FE 2py -1.6715 -1.6461 -4.5117 -0.8368 0.4751 -0.4699 -0.0006 -0.0363 0.2191 5 FE 2py 2.5091 -0.8897 -1.8460 1.2145 -0.0734 0.3823 -0.0056 -0.5638 0.4491 6 FE 3d2- 0.0580 -0.1372 0.0161 0.1400 -0.7344 -0.3151 0.0007 0.1349 0.0611 7 FE 3d2- 0.0073 -0.1707 0.0002 -0.4867 1.6439 0.7130 -0.0010 -0.3002 -0.2529 8 FE 3d2- -1.0622 4.9995 0.3275 -0.0565 -2.0268 0.0811 0.0126 1.9648 0.1799 9 FE 3d1- 0.0827 0.1163 -0.0073 0.2346 0.3416 -0.7276 -0.0013 -0.1509 0.0133 10 FE 3d1- -0.0494 0.0725 -0.0933 -0.8037 -0.7753 1.6891 0.0041 0.4561 -0.1398 11 FE 3d1- -0.0654 -3.0695 4.6775 1.6183 1.3159 -0.5749 -0.0108 -1.7064 -0.3283 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0013 -0.0009 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0002 0.0050 -0.0003 -0.0011 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0022 0.0091 0.0000 0.0022 0.0020 15 O23 2pz -0.2091 -0.1418 -0.2758 0.1077 -0.1460 -0.3546 0.0014 0.1287 -0.2419 16 O23 2pz -0.4918 -0.3759 -0.8868 0.0869 0.0570 -0.3925 -0.0038 -0.3002 0.5713 17 O23 2pz 1.9236 -3.7987 -0.5387 0.9373 1.3124 -0.0508 -0.0043 -1.1539 -0.9419 18 N1 1s 0.1601 -0.0089 -0.1369 -0.2188 -0.0016 -0.0441 0.0002 0.0218 -0.0273 19 N1 2px -0.0359 -0.1405 -0.0108 0.7134 0.2751 0.2897 -1.3947 1.0509 -0.1204 20 N1 2px -0.6098 -2.3895 0.4118 -0.7367 0.5897 -0.1618 0.9899 -1.3642 -0.0156 21 N1 2py 0.0346 -0.0333 -0.1213 0.8585 0.1541 0.5307 0.8055 0.1266 1.2399 22 N1 2py -0.6652 -0.4876 0.0821 -1.9474 0.2465 -0.0629 -0.5704 0.0878 -1.3882 23 N1 2pz -0.1719 0.1605 -0.1796 0.8647 -0.2296 0.5589 -0.0025 -1.0912 -1.0993 24 N1 2pz -1.8952 1.6836 -1.4611 -1.7808 -0.2652 -0.1686 0.0070 1.5553 0.8991 25 N2 2py 0.0479 0.1050 -0.0513 -0.1887 -0.1614 0.0153 -0.8178 -0.8308 0.7145 26 N2 2py 0.1940 1.8251 -0.3156 -0.3356 -0.3872 0.1081 0.5876 1.2141 -0.6736 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3 222 22 00u 00 0.116781 0.013638 20 222 20 00u ud 0.050987 0.002600 23 222 20 00u 02 0.104095 0.010836 34 222 ud 00u 20 0.060436 0.003652 40 222 ud 00u ud 0.078281 0.006128 43 222 ud 00u 02 -0.052573 0.002764 54 222 02 00u 20 0.103806 0.010776 67 220 22 udu 00 0.067589 0.004568 68 220 22 02u 00 -0.089745 0.008054 86 2ud 22 20u 00 0.068238 0.004656 87 2ud 22 udu 00 -0.062478 0.003904 88 2ud 22 02u 00 -0.075315 0.005672 111 u2d 22 0u2 00 0.050057 0.002506 126 202 22 20u 00 -0.091659 0.008401 127 202 22 udu 00 -0.076223 0.005810 202 22u 2d 0uu 0d 0.084496 0.007140 221 2u2 2d u0u 0d 0.084523 0.007144 238 u22 2d 002 0u 0.052065 0.002711 252 22u d2 0uu d0 0.083753 0.007015 267 2u2 d2 u0d u0 -0.050010 0.002501 271 2u2 d2 u0u d0 0.083786 0.007020 289 u22 d2 002 u0 0.053447 0.002857 324 222 uu 00u dd -0.057020 0.003251 330 2uu 22 ddu 00 -0.068853 0.004741 594 222 00 00u 22 0.121861 0.014850 626 220 20 udu 02 0.060227 0.003627 627 220 20 02u 02 -0.079982 0.006397 664 2ud 20 20u 02 0.060808 0.003698 665 2ud 20 udu 02 -0.055685 0.003101 666 2ud 20 02u 02 -0.067131 0.004507 742 202 20 20u 02 -0.081695 0.006674 743 202 20 udu 02 -0.067944 0.004616 852 220 ud 02u ud -0.060167 0.003620 891 2ud ud 02u ud -0.050443 0.002545 967 202 ud 20u ud -0.061427 0.003773 968 202 ud udu ud -0.051043 0.002605 1079 2uu dd uud du 0.060837 0.003701 1090 2uu dd uuu dd 0.099248 0.009850 1186 220 02 udu 20 0.060101 0.003612 1187 220 02 02u 20 -0.079789 0.006366 1224 2ud 02 20u 20 0.060667 0.003681 1225 2ud 02 udu 20 -0.055545 0.003085 1226 2ud 02 02u 20 -0.066910 0.004477 1302 202 02 20u 20 -0.081459 0.006636 1303 202 02 udu 20 -0.067701 0.004583 1414 200 22 22u 00 0.121495 0.014761 1532 u0d 22 2u2 00 0.051286 0.002630 1683 22u d0 0uu d2 0.085770 0.007356 1714 2u2 d0 u0d u2 -0.050953 0.002596 1718 2u2 d0 u0u d2 0.085816 0.007364 1752 u22 d0 002 u2 0.054502 0.002970 1782 22u 0d 0uu 2d 0.086306 0.007449 1817 2u2 0d u0u 2d 0.086323 0.007452 1848 u22 0d 002 2u 0.052882 0.002797 1886 2u0 2d u2u 0d -0.085104 0.007243 1957 20u 2d 2uu 0d -0.086902 0.007552 1958 20u 2d u2u 0d -0.051996 0.002704 2154 2u0 d2 u2d u0 0.050807 0.002581 2159 2u0 d2 u2u d0 -0.084370 0.007118 2230 20u d2 2uu d0 -0.086123 0.007417 2231 20u d2 u2u d0 -0.051540 0.002656 2481 2uu 20 ddu 02 -0.061364 0.003766 3210 2uu 02 ddu 20 -0.061197 0.003745 3602 2u2 u0 d0u d2 0.050009 0.002501 3734 2u2 0u d0u 2d 0.050287 0.002529 3914 20u 2u 2du 0d -0.050476 0.002548 4331 20u u2 2du d0 -0.050036 0.002504 4678 220 00 udu 22 0.070525 0.004974 4679 220 00 02u 22 -0.093628 0.008766 4697 2ud 00 20u 22 0.071198 0.005069 4698 2ud 00 udu 22 -0.065174 0.004248 4699 2ud 00 02u 22 -0.078564 0.006172 4722 u2d 00 0u2 22 0.052419 0.002748 4737 202 00 20u 22 -0.095615 0.009142 4738 202 00 udu 22 -0.079506 0.006321 4761 ud2 00 u02 22 0.050930 0.002594 4789 200 20 22u ud 0.053025 0.002812 4792 200 20 22u 02 0.108264 0.011721 4903 200 ud 22u 20 0.062819 0.003946 4909 200 ud 22u ud 0.081406 0.006627 4912 200 ud 22u 02 -0.054716 0.002994 5083 200 02 22u 20 0.107973 0.011658 5236 2u0 d0 u2d u2 0.051752 0.002678 5241 2u0 d0 u2u d2 -0.086395 0.007464 5275 20u d0 2ud u2 0.050785 0.002579 5280 20u d0 2uu d2 -0.088193 0.007778 5281 20u d0 u2u d2 -0.052771 0.002785 5387 2u0 0d u2d 2u 0.050556 0.002556 5392 2u0 0d u2u 2d -0.086923 0.007556 5431 20u 0d 2uu 2d -0.088741 0.007875 5432 20u 0d u2u 2d -0.053056 0.002815 5544 u00 2d 222 0u 0.054350 0.002954 5603 u00 d2 222 u0 0.055798 0.003113 5743 2uu 00 ddu 22 -0.071829 0.005159 5879 200 uu 22u dd -0.059284 0.003515 6249 2u0 u0 d2u d2 -0.050620 0.002562 6300 20u u0 2du d2 -0.051227 0.002624 6471 2u0 0u d2u 2d -0.050895 0.002590 6522 20u 0u 2du 2d -0.051536 0.002656 6854 200 00 22u 22 0.126713 0.016056 6859 ud0 00 u22 22 0.050877 0.002588 6864 u0d 00 2u2 22 0.053683 0.002882 6882 u00 d0 222 u2 0.056878 0.003235 6887 u00 0d 222 2u 0.055190 0.003046 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.21 1.86 Integral section 0.00 0.00 Orbital transfm. 2.86 3.20 3-part. density 471.04 552.06 Integral section 0.23 0.51 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .11E+08 .11E+08 .16E+08 .68E+07 CPU sec: 158.4 156.3 160.1 157.1 632.0 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .89E+06 .18E+06 .22E+06 .25E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 7.4 7.5 .16E+05 7.9 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .10E+08 .55E+07 .66E+07 .54E+07 CPU sec: 153.4 147.1 146.0 150.4 596.9 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .61E+06 .70E+05 .56E+05 .29E+05 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 4.3 1.1 1.3 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 4.3 1.1 1.3 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .68E+05 .50E+05 .57E+04 .73E+04 CPU sec: 0.0 0.0 0.0 0.0 0.1 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 3.1 3.1 3.9 3.2 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.8 1.1 1.3 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.8 1.1 1.3 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 312.2 303.7 306.5 307.8 1230.2 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.015903-0.048867-0.064603-0.221271-0.128302-0.103750-0.176528-0.585160-1.312577 0.010736 2 0.015596-0.049069-0.064937-0.220942-0.128512-0.104016-0.176644-0.585384-1.313907 0.001945 3 0.015560-0.049079-0.064975-0.220922-0.128509-0.104043-0.176660-0.585387-1.314014 0.000967 4 0.015596-0.049060-0.064951-0.220949-0.128498-0.104033-0.176648-0.585370-1.313913 0.000091 5 0.015596-0.049059-0.064952-0.220949-0.128497-0.104034-0.176648-0.585369-1.313914 0.000026 6 0.015596-0.049059-0.064952-0.220951-0.128497-0.104034-0.176648-0.585368-1.313913 0.000026 7 0.015596-0.049059-0.064952-0.220950-0.128497-0.104034-0.176648-0.585369-1.313913 0.000001 8 0.015596-0.049059-0.064952-0.220950-0.128497-0.104034-0.176648-0.585369-1.313913 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00427570 0.00371824 0.00401353 0.00358830 0.01559577 VJTIP -0.00002111 -0.00006084 -0.00006968 -0.00003748 -0.00018911 VJTIM -0.00710112 -0.01749363 -0.00691818 -0.01735683 -0.04886976 ATVX -0.03155379 -0.00857130 -0.01621793 -0.00860860 -0.06495162 AIVX -0.04658988 -0.03979234 -0.09514889 -0.03941928 -0.22095040 VJAIP -0.01870043 -0.01647610 -0.02097196 -0.01485094 -0.07099943 VJAIM -0.01526951 -0.01357715 -0.01654797 -0.01210319 -0.05749782 BVATP -0.00725774 -0.00244982 -0.00677650 -0.00242761 -0.01891166 BVATM -0.01684067 -0.02568759 -0.01688654 -0.02570726 -0.08512206 BJATP -0.02799635 -0.01477004 -0.02482346 -0.01465517 -0.08224503 BJATM -0.03259629 -0.01630790 -0.02918433 -0.01631429 -0.09440282 BJAIP -0.16344844 -0.09375438 -0.09048103 -0.04971815 -0.39740200 BJAIM -0.03390299 -0.04758814 -0.05441514 -0.05206070 -0.18796696 Summed: -0.39700262 -0.29281100 -0.37442807 -0.24967119 -1.31391288 Reference energy: -303.5473960109 E2 (Non-variational): -1.3139128833 Shift correction: -0.0179912095 E2 (Variational): -1.3319040928 Total energy: -304.8793001038 Residual norm: 0.0000000738 Reference weight: 0.71922 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1689853403 One Inactive Excited: -0.3820024686 Two Inactive Excited: -0.7629250744 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.19815065 0.00003043 -0.00002125 0.00000000 VJTU 1 Mu1.0002 In1.004 0.22218970 -0.00000012 0.00000546 0.00000000 VJTU 1 Mu1.0003 In1.004 0.23189685 -0.00008397 0.00008652 -0.00000001 VJTU 1 Mu1.0004 In1.004 0.24147226 0.00003510 -0.00005323 0.00000000 VJTU 1 Mu1.0005 In1.004 0.25043620 0.00001547 -0.00001057 0.00000000 VJTU 1 Mu1.0006 In1.004 0.25469815 -0.00003054 0.00003698 0.00000000 VJTU 1 Mu1.0007 In1.004 0.25984385 -0.00002073 0.00002658 0.00000000 VJTU 1 Mu1.0008 In1.004 0.27837826 -0.00003804 0.00004054 0.00000000 VJTU 1 Mu1.0009 In1.004 0.28246005 -0.00015347 0.00018451 -0.00000003 VJTU 1 Mu1.0010 In1.004 0.29154833 -0.00003569 0.00004122 0.00000000 VJTU 1 Mu1.0011 In1.004 0.29428651 -0.00001967 -0.00000332 0.00000000 VJTU 1 Mu1.0012 In1.004 0.29889013 -0.00000369 0.00000359 0.00000000 VJTU 1 Mu1.0001 In1.005 0.18032016 -0.00002370 0.00003287 0.00000000 VJTU 1 Mu1.0002 In1.005 0.20435921 0.00002341 -0.00004127 0.00000000 VJTU 1 Mu1.0003 In1.005 0.21406636 0.00000803 0.00000079 0.00000000 VJTU 1 Mu1.0004 In1.005 0.22364177 -0.00006902 0.00008572 -0.00000001 VJTU 1 Mu1.0005 In1.005 0.23260571 -0.00000466 0.00001779 0.00000000 VJTU 1 Mu1.0006 In1.005 0.23686766 -0.00009471 0.00010685 -0.00000001 VJTU 1 Mu1.0007 In1.005 0.24201336 -0.00009799 0.00013053 -0.00000001 VJTU 1 Mu1.0008 In1.005 0.26054777 -0.00006020 0.00006411 0.00000000 VJTU 1 Mu1.0009 In1.005 0.26462956 -0.00019723 0.00023394 -0.00000005 VJTU 1 Mu1.0010 In1.005 0.27371784 -0.00008608 0.00009767 -0.00000001 VJTU 1 Mu1.0011 In1.005 0.27645602 0.00046875 -0.00056998 -0.00000027 VJTU 1 Mu1.0012 In1.005 0.28105964 -0.00000929 0.00000350 0.00000000 VJTU 1 Mu1.0013 In1.005 0.29456362 0.00000092 -0.00001670 0.00000000 VJTU 1 Mu1.0014 In1.005 0.29565689 -0.00023882 0.00028628 -0.00000007 VJTU 1 Mu1.0001 In1.006 -0.38595081 0.00008075 0.00008211 0.00000001 VJTU 1 Mu1.0002 In1.006 -0.36191176 0.00001027 0.00000360 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.35220461 -0.00015334 -0.00016572 0.00000003 VJTU 1 Mu1.0004 In1.006 -0.34262920 0.00010775 0.00016709 0.00000002 VJTU 1 Mu1.0005 In1.006 -0.33366525 0.00001019 -0.00000123 0.00000000 VJTU 1 Mu1.0006 In1.006 -0.32940331 -0.00007858 -0.00010528 0.00000001 VJTU 1 Mu1.0007 In1.006 -0.32425761 -0.00005964 -0.00008190 0.00000000 VJTU 1 Mu1.0008 In1.006 -0.30572320 -0.00007389 -0.00010827 0.00000001 VJTU 1 Mu1.0009 In1.006 -0.30164141 -0.00022834 -0.00032585 0.00000007 VJTU 1 Mu1.0010 In1.006 -0.29255313 -0.00008420 -0.00011379 0.00000001 VJTU 1 Mu1.0011 In1.006 -0.28981495 -0.00002507 -0.00003080 0.00000000 VJTU 1 Mu1.0012 In1.006 -0.28521133 -0.00001043 -0.00001354 0.00000000 VJTU 1 Mu1.0013 In1.006 -0.27170735 -0.00030933 -0.00035358 0.00000011 VJTU 1 Mu1.0014 In1.006 -0.27061408 0.00025780 0.00029845 0.00000008 VJTU 1 Mu1.0015 In1.006 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0.00000164 VJTU 2 Mu2.0038 In2.003 -0.26171907 0.00128566 0.00131923 0.00000170 VJTU 2 Mu2.0039 In2.003 -0.26091289 -0.00466052 -0.00491639 0.00002291 VJTU 2 Mu2.0040 In2.003 -0.25895538 0.00878854 0.00938231 0.00008246 VJTU 2 Mu2.0041 In2.003 -0.25787700 0.00211883 0.00233154 0.00000494 VJTU 2 Mu2.0042 In2.003 -0.25623534 0.00264892 0.00305093 0.00000808 VJTU 2 Mu2.0043 In2.003 -0.25518460 0.01153763 0.01283312 0.00014806 VJTU 2 Mu2.0044 In2.003 -0.25462289 -0.00314781 -0.00360950 0.00001136 VJTU 2 Mu2.0045 In2.003 -0.25331010 0.00702912 0.00782511 0.00005500 VJTU 2 Mu2.0046 In2.003 -0.25158816 -0.00894186 -0.01025873 0.00009173 VJTU 2 Mu2.0047 In2.003 -0.25002177 0.00771533 0.00842125 0.00006497 VJTU 2 Mu2.0048 In2.003 -0.24967503 -0.00078635 -0.00086579 0.00000068 VJTU 2 Mu2.0049 In2.003 -0.24896086 -0.00952411 -0.01074078 0.00010230 VJTU 2 Mu2.0050 In2.003 -0.24696150 0.00655582 0.00722391 0.00004736 VJTU 2 Mu2.0051 In2.003 -0.24571969 0.00006297 0.00019594 0.00000001 VJTU 2 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0.00129288 0.00000189 VJTU 2 Mu2.0095 In2.003 -0.17917637 0.00288535 0.00273738 0.00000790 VJTU 2 Mu2.0096 In2.003 -0.17812063 -0.00027478 -0.00030917 0.00000008 VJTU 2 Mu2.0097 In2.003 -0.17736455 -0.00005626 -0.00005582 0.00000000 VJTU 2 Mu2.0098 In2.003 -0.17591547 -0.00418666 -0.00382642 0.00001602 VJTU 2 Mu2.0099 In2.003 -0.17519832 -0.00242947 -0.00220542 0.00000536 VJTU 2 Mu2.0100 In2.003 -0.17396604 0.00156164 0.00137953 0.00000215 VJTU 2 Mu2.0101 In2.003 -0.17342196 -0.00225123 -0.00213277 0.00000480 VJTU 2 Mu2.0102 In2.003 -0.17225680 -0.00071012 -0.00059035 0.00000042 VJTU 2 Mu2.0103 In2.003 -0.17110462 0.00312613 0.00277221 0.00000867 VJTU 2 Mu2.0104 In2.003 -0.17080350 0.00104281 0.00087068 0.00000091 VJTU 2 Mu2.0105 In2.003 -0.16945115 -0.00027306 -0.00027144 0.00000007 VJTU 2 Mu2.0106 In2.003 -0.16829244 0.00368053 0.00327586 0.00001206 VJTU 2 Mu2.0107 In2.003 -0.16709736 0.00038405 0.00026009 0.00000010 VJTU 2 Mu2.0108 In2.003 -0.16629693 0.00042014 0.00041006 0.00000017 VJTU 2 Mu2.0109 In2.003 -0.16471371 -0.00003913 -0.00012742 0.00000000 VJTU 2 Mu2.0110 In2.003 -0.16338697 -0.00072144 -0.00064289 0.00000046 VJTU 2 Mu2.0111 In2.003 -0.16167507 0.00059227 0.00050548 0.00000030 VJTU 2 Mu2.0112 In2.003 -0.16121056 0.00150747 0.00132537 0.00000200 VJTU 2 Mu2.0113 In2.003 -0.15988461 0.00069050 0.00063394 0.00000044 VJTU 2 Mu2.0114 In2.003 -0.15798067 0.00092310 0.00076553 0.00000071 VJTU 2 Mu2.0115 In2.003 -0.15643016 -0.00099535 -0.00085875 0.00000085 VJTU 2 Mu2.0116 In2.003 -0.15482179 0.00102513 0.00088427 0.00000091 VJTU 2 Mu2.0117 In2.003 -0.15353736 -0.00077793 -0.00061862 0.00000048 VJTU 2 Mu2.0118 In2.003 -0.15333312 -0.00147495 -0.00119206 0.00000176 VJTU 2 Mu2.0119 In2.003 -0.15243707 0.00174900 0.00143117 0.00000250 VJTU 2 Mu2.0120 In2.003 -0.15067590 -0.00074225 -0.00055903 0.00000041 VJTU 2 Mu2.0121 In2.003 -0.15000358 0.00063029 0.00049581 0.00000031 VJTU 2 Mu2.0122 In2.003 -0.14876097 0.00051146 0.00039279 0.00000020 VJTU 2 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VJTIM 1 Mu1.0003 In2.006 In2.005 -0.56671181 0.00046408 0.00049547 0.00000023 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.55797406 0.00028906 0.00030564 0.00000009 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.53762694 -0.00016076 -0.00016185 0.00000003 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.53396386 0.00008123 0.00008642 0.00000001 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.49389713 -0.00001399 -0.00001462 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.49080412 0.00001482 0.00001444 0.00000000 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.38326596 0.00000149 -0.00000358 0.00000000 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.37522242 0.00010491 0.00011994 0.00000001 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.36744173 0.00001384 0.00001844 0.00000000 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.35870398 -0.00010312 -0.00011078 0.00000001 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.33835687 -0.00022498 -0.00019029 0.00000004 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.33469378 0.00042933 0.00041822 0.00000018 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.29462705 0.00038479 0.00035961 0.00000014 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.29153404 -0.00048735 -0.00042600 0.00000021 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.39515685 0.00009267 0.00009874 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.38711332 -0.00003843 -0.00004738 0.00000000 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.37933262 0.00008119 0.00009330 0.00000001 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.37059487 -0.00001292 -0.00002541 0.00000000 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.35024776 0.00015084 0.00015734 0.00000002 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.34658468 -0.00047369 -0.00037802 0.00000018 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.30651794 -0.00092527 -0.00083059 0.00000077 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.30342494 0.00152347 0.00133212 0.00000203 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.48603103 -0.00001873 -0.00000572 0.00000000 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.47798750 -0.00018820 -0.00019658 0.00000004 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.47020680 0.00131746 0.00139331 0.00000184 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.46146905 0.00200502 0.00252246 0.00000506 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.44112194 -0.00003991 -0.00004406 0.00000000 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.43745886 -0.00008996 -0.00004837 0.00000000 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.39739212 -0.00005157 -0.00007045 0.00000000 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.39429912 -0.00023583 -0.00029815 0.00000007 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41494014 -0.00000547 -0.00003104 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.40689660 -0.00000181 -0.00003688 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.39911591 0.00000363 0.00002647 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.39037816 -0.00002451 -0.00006351 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.37003105 -0.00001076 -0.00001001 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.36636797 0.00002925 0.00003421 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.32630123 0.00002817 0.00002746 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.32320822 -0.00004197 -0.00003533 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.50581432 -0.00007900 -0.00008218 0.00000001 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.49777079 -0.00017333 -0.00007300 0.00000001 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.48999009 -0.00009870 -0.00010362 0.00000001 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.48125234 0.00017656 0.00011207 0.00000002 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.46090523 0.00069736 0.00058964 0.00000041 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.45724215 -0.00156071 -0.00136744 0.00000213 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.41717541 -0.00085692 -0.00081630 0.00000070 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.41408241 0.00094780 0.00049711 0.00000047 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51770522 -0.00015583 -0.00016067 0.00000003 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.50966168 0.00012808 0.00012118 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.50188099 -0.00015934 -0.00016576 0.00000003 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.49314324 -0.00006880 -0.00003633 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.006 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VJTIM 2 Mu2.0002 In2.002 In1.008 0.28131935 -0.00000777 0.00001615 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.24553841 -0.00017789 0.00020224 -0.00000004 VJTIM 2 Mu2.0002 In2.002 In1.009 0.25402094 0.00027560 -0.00032428 -0.00000009 VJTIM 2 Mu2.0003 In2.002 In1.009 0.28881697 0.00026822 -0.00032906 -0.00000009 VJTIM 2 Mu2.0004 In2.002 In1.009 0.29768752 0.00030953 -0.00038697 -0.00000012 VJTIM 2 Mu2.0001 In2.002 In1.010 0.19757597 -0.00016473 0.00017665 -0.00000003 VJTIM 2 Mu2.0002 In2.002 In1.010 0.20605850 0.00019768 -0.00019066 -0.00000004 VJTIM 2 Mu2.0003 In2.002 In1.010 0.24085453 0.00029567 -0.00024105 -0.00000007 VJTIM 2 Mu2.0004 In2.002 In1.010 0.24972509 0.00009552 -0.00006093 -0.00000001 VJTIM 2 Mu2.0005 In2.002 In1.010 0.25271087 0.00137210 -0.00154129 -0.00000211 VJTIM 2 Mu2.0006 In2.002 In1.010 0.26038439 0.00176572 -0.00198497 -0.00000350 VJTIM 2 Mu2.0007 In2.002 In1.010 0.26989287 0.00004780 -0.00005955 0.00000000 VJTIM 2 Mu2.0008 In2.002 In1.010 0.27365078 0.00007622 -0.00008660 -0.00000001 VJTIM 2 Mu2.0009 In2.002 In1.010 0.29600759 0.00046084 -0.00057798 -0.00000027 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.21040310 -0.00000090 -0.00000392 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.20192057 -0.00001342 -0.00000631 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.16712454 -0.00021643 -0.00017574 0.00000004 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.15825399 -0.00031464 -0.00021719 0.00000007 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.15526820 0.00022821 0.00017203 0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.14759468 0.00035685 0.00023587 0.00000008 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.13808621 0.00033884 0.00022349 0.00000008 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.13432830 0.00040807 0.00015833 0.00000006 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.11197149 0.00000449 0.00000367 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.10392105 -0.00005165 -0.00002082 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.08231346 0.00076811 0.00031460 0.00000024 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.08034488 -0.00228841 -0.00050865 0.00000116 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.27122946 0.00022888 0.00026560 0.00000006 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.26274693 0.00026462 0.00027191 0.00000007 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.22795090 0.00135508 0.00133636 0.00000181 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.21908035 0.00131462 0.00138509 0.00000182 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.21609456 0.00144306 0.00150071 0.00000217 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.20842104 0.00127291 0.00138871 0.00000177 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.19891256 -0.00001198 -0.00001364 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.19515466 -0.00001451 -0.00001802 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.17279785 0.00227586 0.00178615 0.00000407 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.16474741 -0.00676487 -0.00573173 0.00003877 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.14313982 -0.00004273 -0.00003793 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.14117124 0.00011972 0.00010630 0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.35485162 -0.00000157 -0.00000615 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.34636909 0.00001668 0.00002432 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.31157306 -0.00000257 0.00005340 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.30270251 0.00013624 0.00016687 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.29971672 0.00001923 -0.00001696 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.29204320 -0.00012082 -0.00014603 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.28253472 -0.00011600 -0.00010124 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.27877681 -0.00018254 -0.00015528 0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.25642001 -0.00000600 0.00000073 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.24836957 0.00003331 0.00002699 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.22676198 0.00000463 0.00004736 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.22479340 0.00037178 0.00020613 0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.38215004 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Mu2.0002 In2.003 In1.010 -0.42162994 0.00048490 0.00065385 0.00000032 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.38683391 -0.00128254 -0.00133700 0.00000171 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.37796335 -0.00108072 -0.00125358 0.00000135 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.37497757 -0.00385774 -0.00463701 0.00001789 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.36730405 -0.00599275 -0.00725895 0.00004350 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.35779557 -0.00035100 -0.00039683 0.00000014 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.35403766 -0.00023751 -0.00026722 0.00000006 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.33168085 -0.00183352 -0.00185358 0.00000340 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.32363042 0.00429362 0.00496568 0.00002132 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.30202283 -0.00006182 -0.00006760 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.30005425 0.00010980 0.00010745 0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26161959 -0.00000018 -0.00000562 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.27010213 -0.00000668 0.00000535 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24378911 -0.00017521 0.00021041 -0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25227164 0.00028233 -0.00033990 -0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.005 0.28706767 0.00087479 -0.00096884 -0.00000085 VJTIM 2 Mu2.0004 In2.004 In1.005 0.29593822 0.00129731 -0.00152520 -0.00000198 VJTIM 2 Mu2.0005 In2.004 In1.005 0.29892401 0.00022779 -0.00030960 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.32248186 -0.00001648 -0.00001945 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.31399933 0.00002112 0.00002532 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.27920330 0.00058730 0.00067407 0.00000040 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.27033275 0.00041329 0.00047010 0.00000019 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.26734696 -0.00067481 -0.00078224 0.00000053 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.25967344 -0.00056587 -0.00063701 0.00000036 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.25016496 -0.00046249 -0.00047903 0.00000022 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.24640705 -0.00125372 -0.00062738 0.00000079 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.22405025 -0.00001581 -0.00001754 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.21599981 0.00002937 0.00003984 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.19439222 0.00065078 0.00055376 0.00000036 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.19242364 -0.00119593 -0.00035004 0.00000042 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.38330822 -0.00057372 -0.00065715 0.00000038 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.37482569 0.00020150 0.00035106 0.00000007 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.34002966 -0.00235119 -0.00248554 0.00000584 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.33115910 -0.00439247 -0.00487544 0.00002142 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.32817332 0.00036310 0.00044528 0.00000016 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.32049980 0.00016539 0.00031573 0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.31099132 0.00026396 0.00030019 0.00000008 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.30723341 0.00028487 0.00032299 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.28487660 0.00214093 0.00207259 0.00000444 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.27682617 -0.00403236 -0.00434423 0.00001752 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.25521858 0.00005699 0.00004796 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.25325000 -0.00010991 -0.00010977 0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46693038 0.00000267 0.00000864 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.45844785 -0.00000296 -0.00000846 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.42365182 -0.00024741 -0.00030319 0.00000008 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.41478126 -0.00016483 -0.00020684 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.41179548 0.00027534 0.00033406 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.40412196 0.00022844 0.00027155 0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.39461348 0.00008857 0.00008544 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.39085557 0.00035140 0.00025883 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.36849876 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In2.004 In1.009 -0.38774674 -0.00275349 -0.00294411 0.00000811 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.36613915 -0.00004023 -0.00005894 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.36417057 0.00007669 0.00010444 0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.54219123 0.00058196 0.00069566 0.00000040 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.53370870 -0.00231853 -0.00262025 0.00000608 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.49891267 0.00004884 -0.00004821 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.49004211 0.00155911 0.00173274 0.00000270 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.48705633 -0.00198737 -0.00237290 0.00000472 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.47938281 -0.00307653 -0.00365643 0.00001125 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.46987433 0.00001302 -0.00001852 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.46611642 -0.00010646 -0.00012416 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44375961 -0.00144628 -0.00143443 0.00000207 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.43570918 0.00282855 0.00320780 0.00000907 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.41410159 0.00001423 0.00000339 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.41213300 0.00007354 0.00008252 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21296406 -0.00000065 0.00000372 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.22144659 0.00000253 -0.00000642 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.25624262 -0.00039661 0.00037176 -0.00000015 VJTIM 2 Mu2.0004 In2.005 In1.004 0.26511318 -0.00017785 0.00015673 -0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.004 0.26809896 0.00053342 -0.00053536 -0.00000029 VJTIM 2 Mu2.0006 In2.005 In1.004 0.27577248 0.00034285 -0.00033771 -0.00000012 VJTIM 2 Mu2.0007 In2.005 In1.004 0.28528096 0.00003012 -0.00008804 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.004 0.28903887 0.00033133 -0.00027263 -0.00000009 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19513357 0.00016782 -0.00019043 -0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.005 0.20361610 -0.00021775 0.00021757 -0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.005 0.23841213 -0.00125969 0.00126565 -0.00000159 VJTIM 2 Mu2.0004 In2.005 In1.005 0.24728269 -0.00147735 0.00154355 -0.00000228 VJTIM 2 Mu2.0005 In2.005 In1.005 0.25026847 -0.00030692 0.00025758 -0.00000008 VJTIM 2 Mu2.0006 In2.005 In1.005 0.25794199 -0.00005680 0.00001061 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.005 0.26745047 0.00005621 -0.00006098 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.005 0.27120838 0.00009635 -0.00011235 -0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.005 0.29356519 -0.00044257 0.00052956 -0.00000023 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.37113740 0.00002883 0.00003217 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.36265486 -0.00002182 -0.00001628 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.32785884 -0.00091612 -0.00094335 0.00000086 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.31898828 -0.00054798 -0.00051974 0.00000028 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.31600250 0.00109406 0.00120346 0.00000132 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.30832898 0.00080762 0.00083161 0.00000067 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.29882050 0.00071886 0.00078859 0.00000057 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.29506259 0.00134052 0.00060937 0.00000082 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.27270578 0.00005607 0.00007581 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.26465535 -0.00008898 -0.00009515 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.24304775 0.00058581 0.00054814 0.00000032 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.24107917 -0.00112419 -0.00046292 0.00000052 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.43196376 0.00088107 0.00100879 0.00000089 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.42348122 -0.00035318 -0.00052941 0.00000019 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.38868520 0.00368154 0.00389941 0.00001436 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.37981464 0.00519993 0.00595171 0.00003095 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.37682886 0.00124933 0.00142555 0.00000178 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.36915534 0.00096835 0.00118882 0.00000115 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.35964686 -0.00040125 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0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.44445271 0.00144812 0.00138745 0.00000201 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.43640228 -0.00229921 -0.00251289 0.00000578 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.41479468 -0.00003410 -0.00006499 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.41282610 0.00016088 0.00020352 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59084677 -0.00042901 -0.00071964 0.00000031 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.58236423 0.00194872 0.00235857 0.00000460 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.54756820 -0.00009734 -0.00007137 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.53869765 -0.00148630 -0.00180890 0.00000269 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.53571187 0.00000186 -0.00008485 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.52803834 -0.00137470 -0.00177031 0.00000243 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.51852987 -0.00000110 0.00000409 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.51477196 0.00002552 0.00003713 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.010 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Mu2.0010 In2.006 In1.004 0.28819579 0.00016882 -0.00017453 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16388325 0.00001085 -0.00000001 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.17236578 -0.00000555 0.00000072 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.20716181 -0.00062790 0.00054453 -0.00000034 VJTIM 2 Mu2.0004 In2.006 In1.005 0.21603237 -0.00032635 0.00029283 -0.00000010 VJTIM 2 Mu2.0005 In2.006 In1.005 0.21901815 0.00062810 -0.00057891 -0.00000036 VJTIM 2 Mu2.0006 In2.006 In1.005 0.22669167 0.00039179 -0.00036778 -0.00000014 VJTIM 2 Mu2.0007 In2.006 In1.005 0.23620015 0.00004352 -0.00005121 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.005 0.23995806 0.00009313 -0.00008774 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.005 0.26231487 0.00001981 -0.00002323 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.005 0.27036530 -0.00001915 0.00002116 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.005 0.29197290 0.00000216 -0.00000320 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.005 0.29394148 -0.00001971 0.00002259 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.40238772 -0.00044322 -0.00050557 0.00000022 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.39390518 0.00013754 0.00016403 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.35910916 -0.00176594 -0.00194925 0.00000344 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.35023860 -0.00118439 -0.00126588 0.00000150 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.34725282 -0.00191219 -0.00222451 0.00000425 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.33957930 -0.00137308 -0.00155176 0.00000213 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.33007082 0.00002791 0.00002998 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.32631291 0.00003268 0.00002403 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.30395610 -0.00038661 -0.00040038 0.00000015 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.29590567 0.00049893 0.00052204 0.00000026 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.27429807 0.00000912 0.00000991 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.27232949 -0.00001304 -0.00000902 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.007 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VJTIM 2 Mu2.0002 In2.006 In1.008 -0.53835370 0.00008532 0.00006469 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.50355767 0.00061347 0.00066584 0.00000041 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.49468712 0.00037786 0.00039873 0.00000015 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.49170134 0.00068341 0.00078542 0.00000054 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.48402781 0.00045297 0.00050732 0.00000023 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.47451934 -0.00000884 -0.00000929 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.47076143 -0.00000749 -0.00000659 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.44840462 0.00009149 0.00009071 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.44035418 -0.00008916 -0.00009052 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.41874659 -0.00000204 -0.00000215 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.41677801 0.00000146 0.00000078 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57413465 -0.00000571 -0.00002351 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.56565212 0.00003323 0.00004684 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.53085609 0.00010623 0.00009076 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.52198553 0.00009773 0.00008165 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.51899975 -0.00008185 -0.00007657 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.51132623 -0.00008469 -0.00007562 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.50181775 0.00000970 -0.00001756 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.49805984 -0.00000529 -0.00001095 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.47570303 0.00000696 0.00000710 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.46765260 -0.00001023 -0.00001196 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.44604500 -0.00002834 -0.00003217 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.44407642 0.00002669 0.00003347 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.62209708 -0.00001184 -0.00000594 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.61361455 0.00003318 0.00003161 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.57881852 0.00040818 0.00041101 0.00000017 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.56994797 0.00020304 0.00019759 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.56696218 -0.00044922 -0.00047786 0.00000021 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.55928866 -0.00031119 -0.00032965 0.00000010 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.54978019 -0.00015312 -0.00014522 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.54602228 -0.00007335 -0.00007474 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.52366547 -0.00001941 -0.00002568 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.51561503 0.00003364 0.00004151 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.49400744 -0.00000740 -0.00000564 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.49203886 0.00000460 0.00000224 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.42422336 0.00000280 0.00000076 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.41574083 -0.00000003 -0.00000765 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.38094480 0.00000016 0.00000388 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.37207424 0.00010506 0.00011538 0.00000001 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.36908846 -0.00000597 -0.00000424 0.00000000 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.36141494 -0.00013641 -0.00015585 0.00000002 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.35190646 0.00017045 0.00014351 0.00000002 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.34814855 0.00031107 0.00022446 0.00000007 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.32579174 0.00001634 0.00002237 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.31774131 0.00000771 0.00000074 0.00000000 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.29613372 -0.00040683 -0.00037933 0.00000015 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.29416513 0.00054942 0.00050083 0.00000028 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.51509754 -0.00028946 -0.00038779 0.00000011 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.50661501 0.00065927 0.00073203 0.00000048 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.47181898 0.00059075 0.00069919 0.00000041 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.46294842 0.00075406 0.00063529 0.00000048 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.45996264 0.00073253 0.00092425 0.00000068 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.45228912 0.00112151 0.00127998 0.00000144 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.44278064 -0.00000974 -0.00001002 0.00000000 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.43902273 -0.00001796 -0.00001921 0.00000000 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.41666592 -0.00111565 -0.00145213 0.00000162 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.40861549 0.00058108 0.00065532 0.00000038 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.38700790 0.00002467 0.00003190 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.38503931 -0.00002393 -0.00003165 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.52698844 0.00044927 0.00053513 0.00000024 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.51850590 -0.00116289 -0.00119866 0.00000139 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.48370987 -0.00149182 -0.00171242 0.00000255 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.47483932 -0.00234416 -0.00248773 0.00000583 VJTIM 2 Mu2.0005 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0.00010557 0.00000001 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.21511208 -0.00046828 -0.00045689 0.00000021 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.21222298 0.00008642 0.00008624 0.00000001 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.20386975 -0.00064546 -0.00063254 0.00000041 VJTIM 3 Mu3.0011 In3.004 In1.007 -0.19529781 0.00021191 0.00019933 0.00000004 VJTIM 3 Mu3.0012 In3.004 In1.007 -0.17240674 0.00234207 0.00188964 0.00000443 VJTIM 3 Mu3.0013 In3.004 In1.007 -0.16775338 -0.00133286 -0.00109540 0.00000146 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.41673175 0.00009275 0.00011312 0.00000001 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.39672237 0.00006914 0.00005378 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.37085418 -0.00003535 -0.00002000 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.008 -0.33823563 -0.00014889 -0.00018546 0.00000003 VJTIM 3 Mu3.0005 In3.004 In1.008 -0.33684967 -0.00003725 -0.00003833 0.00000000 VJTIM 3 Mu3.0006 In3.004 In1.008 -0.32218630 -0.00020069 -0.00024188 0.00000005 VJTIM 3 Mu3.0007 In3.004 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VJTIM 3 Mu3.0007 In3.004 In1.009 -0.33089533 -0.00011605 -0.00014090 0.00000002 VJTIM 3 Mu3.0008 In3.004 In1.009 -0.32603265 0.00118788 0.00123776 0.00000147 VJTIM 3 Mu3.0009 In3.004 In1.009 -0.32314355 0.00073549 0.00070360 0.00000052 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.31479033 -0.00005080 -0.00004901 0.00000000 VJTIM 3 Mu3.0011 In3.004 In1.009 -0.30621838 0.00003512 0.00004094 0.00000000 VJTIM 3 Mu3.0012 In3.004 In1.009 -0.28332731 0.00084437 0.00071964 0.00000061 VJTIM 3 Mu3.0013 In3.004 In1.009 -0.27867396 -0.00042499 -0.00038137 0.00000016 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.49199260 -0.00008351 -0.00009117 0.00000001 VJTIM 3 Mu3.0002 In3.004 In1.010 -0.47198322 0.00026393 0.00026831 0.00000007 VJTIM 3 Mu3.0003 In3.004 In1.010 -0.44611503 0.00044774 0.00050279 0.00000023 VJTIM 3 Mu3.0004 In3.004 In1.010 -0.41349648 0.00064591 0.00068101 0.00000044 VJTIM 3 Mu3.0005 In3.004 In1.010 -0.41211051 -0.00020324 -0.00022333 0.00000005 VJTIM 3 Mu3.0006 In3.004 In1.010 -0.39744715 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In3.005 In1.005 0.22312294 -0.00006752 0.00008853 -0.00000001 VJTIM 3 Mu3.0003 In3.005 In1.005 0.24899113 0.00006779 -0.00008781 -0.00000001 VJTIM 3 Mu3.0004 In3.005 In1.005 0.28160968 0.00003405 -0.00003034 0.00000000 VJTIM 3 Mu3.0005 In3.005 In1.005 0.28299564 -0.00018019 0.00022975 -0.00000004 VJTIM 3 Mu3.0006 In3.005 In1.005 0.29765901 0.00136959 -0.00158457 -0.00000217 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.36315741 0.00003413 0.00003571 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.34314803 -0.00012958 -0.00011940 0.00000002 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.31727984 -0.00017768 -0.00018294 0.00000003 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.28466129 -0.00088517 -0.00096261 0.00000085 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.28327533 -0.00046726 -0.00055717 0.00000026 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.26861196 0.00104527 0.00114684 0.00000120 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.25002258 -0.00006191 -0.00008961 0.00000001 VJTIM 3 Mu3.0008 In3.005 In1.006 -0.24515990 -0.00064080 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VJTIM 3 Mu3.0007 In3.006 In1.010 -0.48162284 -0.00049991 -0.00084794 0.00000042 VJTIM 3 Mu3.0008 In3.006 In1.010 -0.47676016 0.00071221 0.00078660 0.00000056 VJTIM 3 Mu3.0009 In3.006 In1.010 -0.47387106 0.00010311 0.00011177 0.00000001 VJTIM 3 Mu3.0010 In3.006 In1.010 -0.46551784 0.00025440 0.00049569 0.00000013 VJTIM 3 Mu3.0011 In3.006 In1.010 -0.45694589 -0.00060859 -0.00106771 0.00000065 VJTIM 3 Mu3.0012 In3.006 In1.010 -0.43405482 -0.00018133 -0.00018856 0.00000003 VJTIM 3 Mu3.0013 In3.006 In1.010 -0.42940147 -0.00001922 -0.00005980 0.00000000 VJTIM 3 Mu3.0001 In3.007 In1.004 0.18926986 -0.00019254 0.00015705 -0.00000003 VJTIM 3 Mu3.0002 In3.007 In1.004 0.20927924 -0.00004935 0.00003687 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.004 0.23514743 -0.00006032 0.00006651 0.00000000 VJTIM 3 Mu3.0004 In3.007 In1.004 0.26776598 0.00041602 -0.00041958 -0.00000017 VJTIM 3 Mu3.0005 In3.007 In1.004 0.26915195 0.00009266 -0.00008684 -0.00000001 VJTIM 3 Mu3.0006 In3.007 In1.004 0.28381531 0.00055834 -0.00059092 -0.00000033 VJTIM 3 Mu3.0001 In3.007 In1.005 0.17143937 -0.00004774 0.00003893 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.005 0.19144876 0.00009188 -0.00008124 -0.00000001 VJTIM 3 Mu3.0003 In3.007 In1.005 0.21731694 0.00014587 -0.00014096 -0.00000002 VJTIM 3 Mu3.0004 In3.007 In1.005 0.24993550 -0.00013950 0.00010929 -0.00000002 VJTIM 3 Mu3.0005 In3.007 In1.005 0.25132146 -0.00044323 0.00043541 -0.00000019 VJTIM 3 Mu3.0006 In3.007 In1.005 0.26598482 0.00031200 -0.00029811 -0.00000009 VJTIM 3 Mu3.0007 In3.007 In1.005 0.28457421 -0.00013933 0.00014601 -0.00000002 VJTIM 3 Mu3.0008 In3.007 In1.005 0.28943689 -0.00023906 0.00027239 -0.00000007 VJTIM 3 Mu3.0009 In3.007 In1.005 0.29232598 -0.00011398 0.00013931 -0.00000002 VJTIM 3 Mu3.0001 In3.007 In1.006 -0.39483160 -0.00017094 -0.00021840 0.00000004 VJTIM 3 Mu3.0002 In3.007 In1.006 -0.37482221 -0.00000381 0.00002409 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.006 -0.34895403 -0.00011974 -0.00016791 0.00000002 VJTIM 3 Mu3.0004 In3.007 In1.006 -0.31633547 0.00096420 0.00106796 0.00000103 VJTIM 3 Mu3.0005 In3.007 In1.006 -0.31494951 0.00014008 0.00015673 0.00000002 VJTIM 3 Mu3.0006 In3.007 In1.006 -0.30028614 0.00126398 0.00142844 0.00000181 VJTIM 3 Mu3.0007 In3.007 In1.006 -0.28169676 -0.00118997 -0.00139486 0.00000166 VJTIM 3 Mu3.0008 In3.007 In1.006 -0.27683408 -0.00006383 -0.00005926 0.00000000 VJTIM 3 Mu3.0009 In3.007 In1.006 -0.27394498 -0.00003731 -0.00003405 0.00000000 VJTIM 3 Mu3.0010 In3.007 In1.006 -0.26559176 -0.00056678 -0.00064848 0.00000037 VJTIM 3 Mu3.0011 In3.007 In1.006 -0.25701981 -0.00115708 -0.00130750 0.00000151 VJTIM 3 Mu3.0012 In3.007 In1.006 -0.23412875 -0.00006689 -0.00003546 0.00000000 VJTIM 3 Mu3.0013 In3.007 In1.006 -0.22947539 0.00004487 0.00003585 0.00000000 VJTIM 3 Mu3.0001 In3.007 In1.007 -0.45565796 -0.00001184 0.00000290 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.007 -0.43564857 0.00006154 0.00002319 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.007 -0.40978039 0.00008543 0.00006040 0.00000001 VJTIM 3 Mu3.0004 In3.007 In1.007 -0.37716183 0.00079614 0.00080900 0.00000064 VJTIM 3 Mu3.0005 In3.007 In1.007 -0.37577587 0.00075335 0.00085724 0.00000065 VJTIM 3 Mu3.0006 In3.007 In1.007 -0.36111250 -0.00118924 -0.00130179 0.00000155 VJTIM 3 Mu3.0007 In3.007 In1.007 -0.34252312 0.00021728 0.00024168 0.00000005 VJTIM 3 Mu3.0008 In3.007 In1.007 -0.33766044 -0.00097507 -0.00113910 0.00000111 VJTIM 3 Mu3.0009 In3.007 In1.007 -0.33477134 0.00023727 0.00025158 0.00000006 VJTIM 3 Mu3.0010 In3.007 In1.007 -0.32641812 -0.00121930 -0.00145150 0.00000177 VJTIM 3 Mu3.0011 In3.007 In1.007 -0.31784617 0.00042725 0.00048463 0.00000021 VJTIM 3 Mu3.0012 In3.007 In1.007 -0.29495510 0.00520545 0.00487772 0.00002539 VJTIM 3 Mu3.0013 In3.007 In1.007 -0.29030175 -0.00276964 -0.00301982 0.00000836 VJTIM 3 Mu3.0001 In3.007 In1.008 -0.53928012 0.00016437 0.00017096 0.00000003 VJTIM 3 Mu3.0002 In3.007 In1.008 -0.51927073 0.00012190 0.00008082 0.00000001 VJTIM 3 Mu3.0003 In3.007 In1.008 -0.49340254 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In3.007 In1.009 -0.52070096 0.00051073 0.00060118 0.00000031 VJTIM 3 Mu3.0004 In3.007 In1.009 -0.48808240 0.00093036 0.00103776 0.00000097 VJTIM 3 Mu3.0005 In3.007 In1.009 -0.48669644 -0.00034770 -0.00044891 0.00000016 VJTIM 3 Mu3.0006 In3.007 In1.009 -0.47203308 -0.00092441 -0.00105588 0.00000098 VJTIM 3 Mu3.0007 In3.007 In1.009 -0.45344369 -0.00020750 -0.00025563 0.00000005 VJTIM 3 Mu3.0008 In3.007 In1.009 -0.44858101 0.00235393 0.00214012 0.00000504 VJTIM 3 Mu3.0009 In3.007 In1.009 -0.44569192 0.00143508 0.00123794 0.00000178 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.43733869 -0.00008192 -0.00007996 0.00000001 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.42876674 0.00007386 0.00008058 0.00000001 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.40587568 0.00254191 0.00192632 0.00000490 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.40122232 -0.00101304 -0.00088634 0.00000090 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.61454096 -0.00017164 -0.00015611 0.00000003 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.59453158 0.00052134 0.00044908 0.00000023 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.56866339 0.00085480 0.00086214 0.00000074 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.53604484 0.00109704 0.00110279 0.00000121 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.53465888 -0.00039012 -0.00045189 0.00000018 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.51999551 -0.00115129 -0.00126920 0.00000146 VJTIM 3 Mu3.0007 In3.007 In1.010 -0.50140613 -0.00026654 -0.00028997 0.00000008 VJTIM 3 Mu3.0008 In3.007 In1.010 -0.49654345 0.00353511 0.00356387 0.00001260 VJTIM 3 Mu3.0009 In3.007 In1.010 -0.49365435 0.00185245 0.00165558 0.00000307 VJTIM 3 Mu3.0010 In3.007 In1.010 -0.48530113 -0.00046570 -0.00054572 0.00000025 VJTIM 3 Mu3.0011 In3.007 In1.010 -0.47672918 0.00021259 0.00027754 0.00000006 VJTIM 3 Mu3.0012 In3.007 In1.010 -0.45383811 -0.00181950 -0.00151443 0.00000276 VJTIM 3 Mu3.0013 In3.007 In1.010 -0.44918476 0.00112237 0.00091211 0.00000102 VJTIM 3 Mu3.0001 In4.002 In2.002 0.20415960 0.00018801 -0.00017028 -0.00000003 VJTIM 3 Mu3.0002 In4.002 In2.002 0.22416898 0.00014510 -0.00014649 -0.00000002 VJTIM 3 Mu3.0003 In4.002 In2.002 0.25003717 0.00004116 -0.00002687 0.00000000 VJTIM 3 Mu3.0004 In4.002 In2.002 0.28265572 -0.00099358 0.00108076 -0.00000107 VJTIM 3 Mu3.0005 In4.002 In2.002 0.28404169 -0.00037220 0.00041200 -0.00000015 VJTIM 3 Mu3.0006 In4.002 In2.002 0.29870505 -0.00008694 0.00008366 -0.00000001 VJTIM 3 Mu3.0001 In4.002 In2.003 -0.42352884 -0.00010798 -0.00014452 0.00000002 VJTIM 3 Mu3.0002 In4.002 In2.003 -0.40351946 0.00038502 0.00036809 0.00000014 VJTIM 3 Mu3.0003 In4.002 In2.003 -0.37765127 0.00001089 0.00000640 0.00000000 VJTIM 3 Mu3.0004 In4.002 In2.003 -0.34503272 0.00449837 0.00500139 0.00002250 VJTIM 3 Mu3.0005 In4.002 In2.003 -0.34364676 0.00045942 0.00052157 0.00000024 VJTIM 3 Mu3.0006 In4.002 In2.003 -0.32898339 0.00050369 0.00056540 0.00000028 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.31039401 -0.00078460 -0.00089352 0.00000070 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.30553133 0.00002085 0.00003321 0.00000000 VJTIM 3 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In2.005 -0.46626562 0.00117150 0.00127369 0.00000149 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.46337652 0.00012525 0.00012673 0.00000002 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.45502330 0.00068268 0.00097055 0.00000066 VJTIM 3 Mu3.0011 In4.002 In2.005 -0.44645135 0.00054427 0.00070208 0.00000038 VJTIM 3 Mu3.0012 In4.002 In2.005 -0.42356028 -0.00049224 -0.00056907 0.00000028 VJTIM 3 Mu3.0013 In4.002 In2.005 -0.41890693 0.00009398 0.00008786 0.00000001 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.61551346 0.00018066 0.00020460 0.00000004 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.59550407 -0.00054177 -0.00055846 0.00000030 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.56963588 -0.00094163 -0.00103401 0.00000097 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.53701733 -0.00156007 -0.00157020 0.00000245 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.53563137 0.00089907 0.00098392 0.00000088 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.52096800 0.00172495 0.00186108 0.00000321 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.50237862 0.00039843 0.00045672 0.00000018 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.49751594 -0.00210135 -0.00226543 0.00000476 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.49462684 -0.00036047 -0.00037661 0.00000014 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.48627362 0.00003171 0.00003198 0.00000000 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.47770167 -0.00008611 -0.00011422 0.00000001 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.45481060 0.00032863 0.00036551 0.00000012 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.45015725 -0.00006925 -0.00007512 0.00000001 VJTIM 3 Mu3.0001 In4.003 In2.002 0.19142870 0.00011343 -0.00010577 -0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.002 0.21143808 0.00008256 -0.00009641 -0.00000001 VJTIM 3 Mu3.0003 In4.003 In2.002 0.23730627 0.00003801 -0.00002693 0.00000000 VJTIM 3 Mu3.0004 In4.003 In2.002 0.26992482 -0.00062797 0.00060249 -0.00000038 VJTIM 3 Mu3.0005 In4.003 In2.002 0.27131078 -0.00018982 0.00023942 -0.00000005 VJTIM 3 Mu3.0006 In4.003 In2.002 0.28597415 -0.00017229 0.00018156 -0.00000003 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.43625974 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In4.003 In2.004 -0.54833850 0.00008424 0.00015810 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.004 -0.52832912 -0.00012281 0.00011815 -0.00000001 VJTIM 3 Mu3.0003 In4.003 In2.004 -0.50246093 -0.00022462 -0.00022545 0.00000005 VJTIM 3 Mu3.0004 In4.003 In2.004 -0.46984238 -0.00277410 -0.00293518 0.00000814 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.46845642 -0.00020880 -0.00058151 0.00000012 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.45379305 0.00037509 0.00040106 0.00000015 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.43520367 -0.00017828 0.00014184 -0.00000003 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.43034099 -0.00038719 -0.00045173 0.00000017 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.42745189 -0.00005295 -0.00004858 0.00000000 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.41909866 -0.00067397 -0.00032714 0.00000022 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.41052672 -0.00023980 -0.00019362 0.00000005 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.38763565 0.00004329 0.00004522 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.38298229 -0.00000325 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3 Mu3.0013 In4.003 In2.006 -0.46288815 -0.00002929 -0.00003145 0.00000000 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.30091253 0.00007598 0.00004788 0.00000000 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.29521090 0.00003998 0.00004232 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.25728245 -0.00024995 -0.00027850 0.00000007 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.25191679 -0.00057457 -0.00057378 0.00000033 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.24602335 0.00025424 0.00028635 0.00000007 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.24064346 -0.00073172 -0.00074729 0.00000055 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.22879649 -0.00045252 -0.00040541 0.00000018 VJTIM 4 Mu4.0008 In3.004 In2.003 -0.22533327 0.00000127 -0.00001783 0.00000000 VJTIM 4 Mu4.0009 In3.004 In2.003 -0.20243630 0.00065905 0.00064949 0.00000043 VJTIM 4 Mu4.0010 In3.004 In2.003 -0.19727630 0.00003855 0.00004390 0.00000000 VJTIM 4 Mu4.0011 In3.004 In2.003 -0.17410256 -0.00231770 -0.00187152 0.00000434 VJTIM 4 Mu4.0012 In3.004 In2.003 -0.17096158 0.00131272 0.00108668 0.00000143 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.41299129 0.00028847 0.00036999 0.00000011 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.40728965 -0.00001516 -0.00002426 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.36936121 0.00014722 0.00017285 0.00000003 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.36399555 -0.00045923 -0.00048765 0.00000022 VJTIM 4 Mu4.0005 In3.004 In2.004 -0.35810210 -0.00024359 -0.00029318 0.00000007 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.35272221 -0.00058311 -0.00066831 0.00000039 VJTIM 4 Mu4.0007 In3.004 In2.004 -0.34087525 0.00099375 0.00093479 0.00000093 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.33741203 -0.00054971 -0.00050510 0.00000028 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.31451505 0.00004799 0.00005330 0.00000000 VJTIM 4 Mu4.0010 In3.004 In2.004 -0.30935506 -0.00002736 -0.00002843 0.00000000 VJTIM 4 Mu4.0011 In3.004 In2.004 -0.28618132 -0.00090215 -0.00078283 0.00000071 VJTIM 4 Mu4.0012 In3.004 In2.004 -0.28304034 0.00049156 0.00044536 0.00000022 VJTIM 4 Mu4.0001 In3.004 In2.005 -0.46164683 -0.00049434 -0.00052511 0.00000026 VJTIM 4 Mu4.0002 In3.004 In2.005 -0.45594519 0.00002848 0.00006135 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.005 -0.41801674 -0.00015512 -0.00016077 0.00000002 VJTIM 4 Mu4.0004 In3.004 In2.005 -0.41265108 0.00060900 0.00063864 0.00000039 VJTIM 4 Mu4.0005 In3.004 In2.005 -0.40675764 0.00029238 0.00033538 0.00000010 VJTIM 4 Mu4.0006 In3.004 In2.005 -0.40137775 0.00075254 0.00082951 0.00000062 VJTIM 4 Mu4.0007 In3.004 In2.005 -0.38953078 -0.00130050 -0.00127350 0.00000166 VJTIM 4 Mu4.0008 In3.004 In2.005 -0.38606756 0.00062903 0.00056409 0.00000035 VJTIM 4 Mu4.0009 In3.004 In2.005 -0.36317059 -0.00024238 -0.00028701 0.00000007 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.35801060 0.00004852 0.00006789 0.00000000 VJTIM 4 Mu4.0011 In3.004 In2.005 -0.33483686 -0.00044224 -0.00034642 0.00000015 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.33169587 0.00035058 0.00027987 0.00000010 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.49289714 -0.00009613 -0.00008011 0.00000001 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.48719551 -0.00150934 -0.00151484 0.00000229 VJTIM 4 Mu4.0003 In3.004 In2.006 -0.44926706 -0.00044918 -0.00051632 0.00000023 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.44390140 0.00092504 0.00095671 0.00000088 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.43800796 -0.00072115 -0.00084528 0.00000061 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.43262807 -0.00114049 -0.00127663 0.00000146 VJTIM 4 Mu4.0007 In3.004 In2.006 -0.42078110 0.00000423 0.00000662 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.006 -0.41731788 0.00000415 0.00000317 0.00000000 VJTIM 4 Mu4.0009 In3.004 In2.006 -0.39442091 0.00005617 0.00006808 0.00000000 VJTIM 4 Mu4.0010 In3.004 In2.006 -0.38926091 -0.00042754 -0.00046760 0.00000020 VJTIM 4 Mu4.0011 In3.004 In2.006 -0.36608718 0.00000374 0.00000466 0.00000000 VJTIM 4 Mu4.0012 In3.004 In2.006 -0.36294619 -0.00000190 -0.00000321 0.00000000 VJTIM 4 Mu4.0001 In3.005 In2.002 0.23590173 -0.00006027 0.00004919 0.00000000 VJTIM 4 Mu4.0002 In3.005 In2.002 0.24160337 0.00011075 -0.00014069 -0.00000002 VJTIM 4 Mu4.0003 In3.005 In2.002 0.27953181 -0.00013943 0.00015225 -0.00000002 VJTIM 4 Mu4.0004 In3.005 In2.002 0.28489747 -0.00025732 0.00031249 -0.00000008 VJTIM 4 Mu4.0005 In3.005 In2.002 0.29079092 0.00016495 -0.00022625 -0.00000004 VJTIM 4 Mu4.0006 In3.005 In2.002 0.29617081 -0.00101105 0.00119560 -0.00000121 VJTIM 4 Mu4.0001 In3.005 In2.003 -0.39178671 -0.00039831 -0.00044883 0.00000018 VJTIM 4 Mu4.0002 In3.005 In2.003 -0.38608508 -0.00101077 -0.00122774 0.00000124 VJTIM 4 Mu4.0003 In3.005 In2.003 -0.34815663 0.00005933 0.00016334 0.00000001 VJTIM 4 Mu4.0004 In3.005 In2.003 -0.34279097 0.00140096 0.00166248 0.00000233 VJTIM 4 Mu4.0005 In3.005 In2.003 -0.33689753 0.00010436 0.00009899 0.00000001 VJTIM 4 Mu4.0006 In3.005 In2.003 -0.33151764 0.00350553 0.00415134 0.00001455 VJTIM 4 Mu4.0007 In3.005 In2.003 -0.31967067 0.00003054 0.00001609 0.00000000 VJTIM 4 Mu4.0008 In3.005 In2.003 -0.31620745 0.00016763 0.00019099 0.00000003 VJTIM 4 Mu4.0009 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0.00000019 VJTIM 4 Mu4.0010 In3.005 In2.004 -0.40022924 -0.00130586 -0.00138804 0.00000181 VJTIM 4 Mu4.0011 In3.005 In2.004 -0.37705550 0.00019180 0.00020804 0.00000004 VJTIM 4 Mu4.0012 In3.005 In2.004 -0.37391452 -0.00005192 -0.00007393 0.00000000 VJTIM 4 Mu4.0001 In3.005 In2.005 -0.55252101 -0.00057252 -0.00056279 0.00000032 VJTIM 4 Mu4.0002 In3.005 In2.005 -0.54681937 -0.00341508 -0.00369482 0.00001262 VJTIM 4 Mu4.0003 In3.005 In2.005 -0.50889093 -0.00058338 -0.00046503 0.00000027 VJTIM 4 Mu4.0004 In3.005 In2.005 -0.50352527 0.00349826 0.00371436 0.00001299 VJTIM 4 Mu4.0005 In3.005 In2.005 -0.49763182 -0.00044764 -0.00047942 0.00000021 VJTIM 4 Mu4.0006 In3.005 In2.005 -0.49225193 0.00040303 0.00059683 0.00000024 VJTIM 4 Mu4.0007 In3.005 In2.005 -0.48040496 -0.00085274 -0.00084361 0.00000072 VJTIM 4 Mu4.0008 In3.005 In2.005 -0.47694174 0.00002481 0.00000442 0.00000000 VJTIM 4 Mu4.0009 In3.005 In2.005 -0.45404477 0.00070829 0.00097595 0.00000069 VJTIM 4 Mu4.0010 In3.005 In2.005 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0.00024836 0.00000009 VJTIM 4 Mu4.0004 In3.006 In2.003 -0.35468187 -0.00203791 -0.00233004 0.00000475 VJTIM 4 Mu4.0005 In3.006 In2.003 -0.34878842 0.00048000 0.00030583 0.00000015 VJTIM 4 Mu4.0006 In3.006 In2.003 -0.34340853 -0.00318141 -0.00362614 0.00001154 VJTIM 4 Mu4.0007 In3.006 In2.003 -0.33156156 -0.00010017 -0.00009306 0.00000001 VJTIM 4 Mu4.0008 In3.006 In2.003 -0.32809834 -0.00009674 -0.00009610 0.00000001 VJTIM 4 Mu4.0009 In3.006 In2.003 -0.30520137 -0.00124065 -0.00177874 0.00000221 VJTIM 4 Mu4.0010 In3.006 In2.003 -0.30004138 0.00854918 0.00922585 0.00007887 VJTIM 4 Mu4.0011 In3.006 In2.003 -0.27686764 -0.00113014 -0.00125162 0.00000141 VJTIM 4 Mu4.0012 In3.006 In2.003 -0.27372665 0.00036910 0.00041515 0.00000015 VJTIM 4 Mu4.0001 In3.006 In2.004 -0.51575637 -0.00034188 -0.00023077 0.00000008 VJTIM 4 Mu4.0002 In3.006 In2.004 -0.51005473 -0.00219665 -0.00238758 0.00000524 VJTIM 4 Mu4.0003 In3.006 In2.004 -0.47212628 0.00063591 0.00088348 0.00000056 VJTIM 4 Mu4.0004 In3.006 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0.00000187 -0.00000072 0.00000000 VJTIM 4 Mu4.0001 In4.002 In1.004 0.25314644 -0.00012949 0.00009219 -0.00000001 VJTIM 4 Mu4.0002 In4.002 In1.004 0.25884808 0.00000542 -0.00000434 0.00000000 VJTIM 4 Mu4.0003 In4.002 In1.004 0.29677652 -0.00021952 0.00022627 -0.00000005 VJTIM 4 Mu4.0001 In4.002 In1.005 0.23531595 0.00007069 -0.00007603 -0.00000001 VJTIM 4 Mu4.0002 In4.002 In1.005 0.24101759 0.00010887 -0.00013042 -0.00000001 VJTIM 4 Mu4.0003 In4.002 In1.005 0.27894603 0.00018549 -0.00020505 -0.00000004 VJTIM 4 Mu4.0004 In4.002 In1.005 0.28431169 0.00073390 -0.00076841 -0.00000056 VJTIM 4 Mu4.0005 In4.002 In1.005 0.29020514 -0.00013223 0.00015340 -0.00000002 VJTIM 4 Mu4.0006 In4.002 In1.005 0.29558503 0.00027512 -0.00031060 -0.00000009 VJTIM 4 Mu4.0001 In4.002 In1.006 -0.33095502 0.00022748 0.00022377 0.00000005 VJTIM 4 Mu4.0002 In4.002 In1.006 -0.32525338 0.00002735 0.00002052 0.00000000 VJTIM 4 Mu4.0003 In4.002 In1.006 -0.28732494 -0.00027350 -0.00033911 0.00000009 VJTIM 4 Mu4.0004 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0.00000033 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.44243287 0.00358176 0.00424831 0.00001522 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.43058590 -0.00064004 -0.00073136 0.00000047 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.42712268 0.00010377 0.00010942 0.00000001 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.40422571 0.00020040 0.00009872 0.00000002 VJTIM 4 Mu4.0010 In4.002 In1.009 -0.39906572 -0.00133185 -0.00147573 0.00000197 VJTIM 4 Mu4.0011 In4.002 In1.009 -0.37589198 -0.00009527 -0.00007559 0.00000001 VJTIM 4 Mu4.0012 In4.002 In1.009 -0.37275099 0.00001165 0.00001789 0.00000000 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.55066438 -0.00029319 -0.00037048 0.00000011 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.54496275 0.00318511 0.00346262 0.00001103 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.50703430 0.00028338 0.00025780 0.00000007 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.50166864 0.00049524 0.00067355 0.00000033 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.49577520 0.00133874 0.00150308 0.00000201 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.49039531 0.00429560 0.00506321 0.00002175 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.47854834 -0.00092993 -0.00092325 0.00000086 VJTIM 4 Mu4.0008 In4.002 In1.010 -0.47508512 0.00005209 0.00002999 0.00000000 VJTIM 4 Mu4.0009 In4.002 In1.010 -0.45218815 0.00021327 0.00038177 0.00000008 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.44702815 0.00247565 0.00291099 0.00000721 VJTIM 4 Mu4.0011 In4.002 In1.010 -0.42385442 -0.00044086 -0.00050162 0.00000022 VJTIM 4 Mu4.0012 In4.002 In1.010 -0.42071343 0.00010705 0.00010535 0.00000001 VJTIM 4 Mu4.0001 In4.003 In1.004 0.24041554 -0.00001839 0.00000922 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.004 0.24611718 0.00000027 0.00000394 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.004 0.28404562 -0.00017499 0.00017290 -0.00000003 VJTIM 4 Mu4.0004 In4.003 In1.004 0.28941128 -0.00020448 0.00018374 -0.00000004 VJTIM 4 Mu4.0005 In4.003 In1.004 0.29530473 0.00018664 -0.00019602 -0.00000004 VJTIM 4 Mu4.0001 In4.003 In1.005 0.22258505 0.00004185 -0.00005105 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.005 0.22828669 -0.00004771 0.00006790 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.005 0.26621513 0.00016838 -0.00020577 -0.00000003 VJTIM 4 Mu4.0004 In4.003 In1.005 0.27158079 0.00058869 -0.00065091 -0.00000038 VJTIM 4 Mu4.0005 In4.003 In1.005 0.27747424 0.00002927 0.00002568 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.005 0.28285413 -0.00015356 0.00028800 -0.00000004 VJTIM 4 Mu4.0007 In4.003 In1.005 0.29470110 -0.00005432 0.00006055 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.005 0.29816432 0.00000117 -0.00001469 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.34368592 0.00010977 0.00010565 0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.33798428 0.00000969 -0.00000164 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.30005584 -0.00021562 -0.00023596 0.00000005 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.29469018 -0.00052742 -0.00046142 0.00000024 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.28879673 0.00020244 0.00023776 0.00000005 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.28341684 -0.00062981 -0.00059783 0.00000038 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.27156987 0.00043392 0.00008155 0.00000004 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.26810665 -0.00043885 -0.00033942 0.00000015 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.24520968 0.00040951 0.00047693 0.00000020 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.24004969 -0.00004314 -0.00003044 0.00000000 VJTIM 4 Mu4.0011 In4.003 In1.006 -0.21687595 -0.00353231 -0.00193304 0.00000683 VJTIM 4 Mu4.0012 In4.003 In1.006 -0.21373496 0.00157610 0.00134417 0.00000212 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.40451228 0.00034094 0.00039433 0.00000013 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.39881064 -0.00062005 -0.00083261 0.00000052 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.36088220 -0.00051003 -0.00031768 0.00000016 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.35551654 -0.00234060 -0.00260518 0.00000610 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.34962309 -0.00081924 -0.00092465 0.00000076 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.34424320 -0.00203949 -0.00261409 0.00000533 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.33239623 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In4.003 In1.008 -0.41255517 0.00011222 0.00009756 0.00000001 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.38965820 -0.00014009 -0.00017464 0.00000002 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.38449821 0.00004784 0.00004935 0.00000000 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.36132447 0.00069994 0.00057652 0.00000040 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.35818348 -0.00027389 -0.00025562 0.00000007 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.51543285 -0.00017836 -0.00011566 0.00000002 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.50973121 0.00207964 0.00233627 0.00000486 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.47180277 -0.00056051 -0.00038579 0.00000022 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.46643711 -0.00174785 -0.00177297 0.00000310 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.46054366 -0.00016782 -0.00016460 0.00000003 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.45516377 0.00619872 0.00705557 0.00004374 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.44331680 -0.00031919 -0.00038104 0.00000012 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.43985358 0.00004322 0.00004454 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.41695661 0.00151552 0.00132183 0.00000200 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.41179662 -0.00572647 -0.00607003 0.00003476 VJTIM 4 Mu4.0011 In4.003 In1.009 -0.38862288 0.00011672 0.00017318 0.00000002 VJTIM 4 Mu4.0012 In4.003 In1.009 -0.38548189 -0.00007208 -0.00010348 0.00000001 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.56339529 -0.00044418 -0.00044560 0.00000020 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.55769365 0.00287041 0.00315782 0.00000906 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.51976520 0.00040117 0.00024635 0.00000010 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.51439954 0.00105767 0.00114800 0.00000121 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.50850610 0.00103711 0.00121854 0.00000126 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.50312621 0.00673938 0.00804652 0.00005423 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.49127924 -0.00045496 -0.00044249 0.00000020 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.48781602 -0.00002804 -0.00005324 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.010 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0.00074803 -0.00000042 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27432132 0.00146826 -0.00181521 -0.00000267 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28715024 -0.00018885 0.00022410 -0.00000004 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.21108692 0.00000308 -0.00000311 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.25364549 -0.00001037 0.00001372 0.00000000 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.27933772 0.00005352 -0.00006598 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.24307100 -0.00218111 0.00253663 -0.00000553 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.28562957 0.00051629 -0.00067436 -0.00000035 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.25589992 -0.00001322 0.00001558 0.00000000 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.006 0.29845849 0.00000891 -0.00001242 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.28738477 -0.00000550 0.00000654 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27595610 -0.00137583 0.00171083 -0.00000235 VJAIP 1 Mu1.0001 Se3.011 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0.00024498 -0.00000005 VJAIP 2 Mu2.0001 Se2.009 In1.010 In1.010 0.29490463 0.00025117 -0.00032478 -0.00000008 VJAIP 2 Mu2.0001 Se2.009 In2.005 In2.005 0.29165166 0.00085848 -0.00111144 -0.00000095 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26040134 0.00119162 -0.00148728 -0.00000177 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.22915102 0.00187996 -0.00219292 -0.00000412 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.28368002 -0.00038276 0.00052347 -0.00000020 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.27484863 0.00083241 -0.00105018 -0.00000087 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.005 0.29420806 -0.00022003 0.00028435 -0.00000006 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.26295774 -0.00038942 0.00049128 -0.00000019 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27442477 0.00015808 -0.00016240 -0.00000003 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24317445 0.00001580 -0.00001840 0.00000000 VJAIP 2 Mu2.0002 Se3.011 In3.007 In2.006 0.29770345 0.00000643 -0.00000863 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28464338 0.00108544 -0.00140161 -0.00000152 VJAIP 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29522467 0.00022718 -0.00029271 -0.00000007 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28401420 0.00055137 -0.00066201 -0.00000037 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28304171 -0.00002697 0.00004088 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.27031081 0.00001649 -0.00000770 0.00000000 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28312977 -0.00094712 0.00120392 -0.00000114 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28660897 -0.00008940 0.00011635 -0.00000001 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.28335599 0.00008418 -0.00011145 -0.00000001 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25210568 -0.00009559 0.00011516 -0.00000001 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29515643 0.00011405 -0.00014008 -0.00000002 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29357460 -0.00009534 0.00009813 -0.00000001 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.22085536 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Mu4.0001 Se1.014 In3.007 In2.006 0.23743503 -0.00000535 0.00000615 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29143844 -0.00000874 0.00001122 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26941910 0.00073396 -0.00094151 -0.00000069 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28224802 0.00001056 -0.00001416 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28948525 -0.00015084 0.00020522 -0.00000003 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28860082 -0.00024221 0.00031878 -0.00000008 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27128011 -0.00009319 0.00012193 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28799223 -0.00007075 0.00008340 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24002979 -0.00007450 0.00008955 -0.00000001 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29403321 -0.00012624 0.00015556 -0.00000002 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28149872 0.00007641 -0.00007948 -0.00000001 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27985640 0.00007500 -0.00007331 -0.00000001 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24860608 -0.00008602 0.00011811 -0.00000001 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29099277 0.00033321 -0.00042815 -0.00000014 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24233724 -0.00029045 0.00032715 -0.00000010 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28489581 -0.00003805 0.00004979 0.00000000 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27432132 0.00062523 -0.00075676 -0.00000047 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28715024 0.00034416 -0.00041227 -0.00000014 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27595610 -0.00063313 0.00077550 -0.00000049 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28997954 0.00029493 -0.00031640 -0.00000009 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28900705 -0.00143014 0.00176669 -0.00000253 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27627615 -0.00065102 0.00080771 -0.00000053 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29855583 0.00181709 -0.00225692 -0.00000410 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26128577 0.00000003 0.00000376 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29326984 -0.00000499 0.00000231 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.27799788 0.00028390 -0.00036915 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23003545 0.00024461 -0.00027461 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28456445 0.00005597 -0.00006940 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26201952 0.00054595 -0.00067108 -0.00000037 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27484844 -0.00027686 0.00033209 -0.00000009 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29262991 0.00014642 -0.00020548 -0.00000003 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26040134 0.00054622 -0.00066396 -0.00000036 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.27484863 0.00122645 -0.00153481 -0.00000188 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.005 0.29420806 -0.00029861 0.00039467 -0.00000012 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.26295774 -0.00056731 0.00071244 -0.00000040 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27442477 0.00026515 -0.00028995 -0.00000008 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24317445 0.00002283 -0.00002687 0.00000000 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.29770345 0.00000249 -0.00000339 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28464338 0.00160964 -0.00203044 -0.00000327 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29522467 0.00030633 -0.00040372 -0.00000012 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28401420 0.00009017 -0.00010406 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28304171 -0.00004285 0.00005681 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.27031081 -0.00001892 0.00001935 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28312977 0.00141873 -0.00176085 -0.00000250 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25210568 -0.00000647 0.00000782 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29515643 0.00001007 -0.00001361 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29357460 0.00001517 -0.00001827 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29518526 -0.00001445 0.00001771 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26910921 -0.00004277 0.00005748 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.28846863 0.00000917 -0.00001244 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25721831 0.00001740 -0.00001929 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.28920239 -0.00039863 0.00053096 -0.00000021 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26868535 -0.00009334 0.00010940 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23743503 -0.00000202 0.00000230 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29143844 0.00000451 -0.00000556 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26941910 -0.00109585 0.00136949 -0.00000150 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28224802 -0.00000149 0.00000239 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28948525 -0.00001072 0.00001770 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28860082 0.00037191 -0.00049909 -0.00000019 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27128011 -0.00000339 0.00000468 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28799223 0.00001523 -0.00002535 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24002979 -0.00000567 0.00000640 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29403321 -0.00001077 0.00001452 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28149872 -0.00001564 0.00001935 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27985640 -0.00000970 0.00001148 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9919 1.9913 1.9899 1.9891 1.9851 1.9846 1.9773 1.9764 1.9739 1 FE 1s 0.5832 -0.0981 0.0005 0.1055 -0.0008 -0.0011 -0.1202 -0.0019 -0.1103 -0.0010 2 FE 1s 1.0305 -0.1871 0.0010 0.1937 -0.0014 -0.0021 -0.2196 -0.0039 -0.2254 -0.0021 3 FE 1s 0.6661 -0.1204 0.0005 0.1720 -0.0011 -0.0022 -0.2379 -0.0029 -0.1563 -0.0014 4 FE 1s 0.0721 0.1564 -0.0014 -0.0961 0.0005 -0.0007 0.0558 0.0029 0.2183 0.0015 5 FE 1s -0.0119 -0.0204 0.0003 -0.0065 0.0001 0.0008 0.0144 -0.0004 -0.0577 -0.0004 6 FE 1s 0.0064 -0.0086 0.0001 -0.0152 0.0000 0.0003 0.0447 0.0002 0.0047 0.0001 7 FE 2px 0.0000 0.0003 0.0597 0.0006 0.1127 -0.0927 0.0008 -0.0099 0.0000 0.0221 8 FE 2px 0.0001 0.0020 0.3914 0.0041 0.7453 -0.6215 0.0052 -0.0679 -0.0003 0.1519 9 FE 2px 0.0000 0.0011 0.2149 0.0020 0.3671 -0.3520 0.0028 -0.0170 -0.0001 0.0625 10 FE 2px 0.0000 0.0006 0.0682 0.0003 0.0501 0.1133 -0.0017 0.0141 0.0006 -0.0552 11 FE 2px 0.0000 0.0002 0.0352 0.0002 0.1527 0.2570 -0.0025 -0.0649 0.0006 0.0139 12 FE 2pz 0.0000 -0.0738 0.0013 -0.1154 0.0000 -0.0007 -0.0714 0.0006 0.0386 0.0003 13 FE 2pz -0.0001 -0.4850 0.0087 -0.7642 0.0000 -0.0046 -0.4806 0.0042 0.2646 0.0021 14 FE 2pz -0.0072 -0.2616 0.0046 -0.3846 0.0000 -0.0029 -0.2942 0.0020 0.1203 0.0010 15 FE 2pz 0.0186 -0.0975 0.0012 -0.0801 0.0003 0.0018 0.2586 -0.0017 -0.0795 -0.0005 16 FE 2pz 0.0264 -0.0106 0.0003 -0.0705 0.0004 0.0016 0.1705 -0.0002 0.0132 0.0000 17 FE 3d0 0.0083 0.0095 -0.0002 0.0005 -0.0014 -0.0027 0.0038 0.0013 0.0530 -0.0025 18 FE 3d0 0.0086 0.0069 -0.0001 -0.0035 -0.0006 -0.0010 0.0180 0.0006 0.0276 -0.0010 19 FE 3d0 0.0043 0.0009 0.0001 -0.0221 -0.0002 0.0003 0.0192 0.0005 -0.0059 -0.0004 20 FE 3d1+ 0.0001 -0.0004 -0.0354 -0.0001 0.0493 0.0610 -0.0009 -0.0826 -0.0003 0.1227 21 FE 3d1+ 0.0002 -0.0005 -0.0227 0.0003 0.0615 0.0813 -0.0015 -0.0588 -0.0005 0.0642 22 FE 3d1+ -0.0001 0.0001 0.0227 0.0003 0.0980 0.1675 -0.0018 -0.0506 0.0000 0.0394 23 FE 3d2+ 0.0000 0.0002 0.0130 0.0001 -0.0349 -0.0380 0.0002 -0.0935 0.0021 -0.0562 24 FE 3d2+ 0.0001 0.0000 0.0072 0.0001 -0.0398 -0.0507 0.0002 -0.0578 0.0011 -0.0325 25 FE 3d2+ -0.0001 -0.0001 -0.0159 0.0000 -0.1114 -0.1886 0.0015 0.0435 0.0000 -0.0617 26 FE 4f0 -0.0003 -0.0001 0.0001 -0.0017 0.0007 0.0010 -0.0016 -0.0002 0.0003 0.0002 27 FE 4f1+ -0.0001 0.0002 0.0005 0.0005 -0.0017 0.0016 -0.0004 0.0008 0.0000 -0.0035 28 FE 4f2+ 0.0001 -0.0001 -0.0019 -0.0004 -0.0001 -0.0012 0.0008 0.0035 -0.0001 0.0028 29 FE 4f3+ 0.0001 0.0013 0.0001 -0.0003 0.0001 -0.0001 -0.0009 0.0001 0.0008 0.0000 30 H1 1s 0.0002 0.0408 0.0653 -0.0487 -0.0671 -0.0102 -0.0086 -0.0003 -0.1331 0.1964 31 H1 1s 0.0004 -0.0101 0.0151 -0.0194 0.0406 0.0877 0.0341 -0.0123 -0.0556 0.0901 32 H2 1s 0.0004 0.0790 -0.0657 -0.0976 0.0673 0.0091 -0.0178 -0.0054 -0.2607 -0.2008 33 H2 1s 0.0008 -0.0209 -0.0144 -0.0390 -0.0406 -0.0869 0.0712 0.0105 -0.1098 -0.0923 34 O1 1s -0.0316 -0.2145 -0.3195 0.1225 0.1665 -0.0304 0.0539 0.0287 0.0001 0.0367 35 O1 1s 0.0366 0.2485 0.3895 -0.1404 -0.1499 0.1097 -0.0613 -0.0801 0.0127 -0.0766 36 O1 2px -0.0161 -0.0214 -0.0165 -0.0411 -0.0545 -0.0275 0.0048 0.0023 -0.2721 0.3993 37 O1 2px -0.0159 -0.0196 -0.0370 -0.0222 -0.0558 -0.0629 -0.0159 0.0094 -0.2156 0.3280 38 O1 2px 0.0004 0.0204 -0.0133 -0.0032 -0.0833 -0.1259 -0.0278 0.0200 -0.0131 0.0511 39 O23 1s -0.0632 -0.4185 0.3241 0.2484 -0.1685 0.0324 0.1083 -0.0287 0.0025 -0.0367 40 O23 1s 0.0731 0.4841 -0.3946 -0.2854 0.1526 -0.1121 -0.1213 0.0797 0.0207 0.0773 41 O23 2px 0.0161 0.0216 0.0413 0.0411 0.0091 0.0344 -0.0051 0.7067 0.2548 0.2396 42 O23 2px 0.0160 0.0192 0.0170 0.0219 -0.0084 -0.0148 0.0166 0.5946 0.2010 0.2016 43 O23 2px -0.0005 -0.0207 -0.0328 0.0030 -0.1764 -0.2942 0.0322 0.1736 0.0096 0.0107 44 O23 2py 0.0277 0.0371 -0.0444 0.0698 -0.0676 -0.0504 -0.0071 -0.3915 0.4676 0.3323 45 O23 2py 0.0274 0.0330 -0.0534 0.0368 -0.0587 -0.0625 0.0299 -0.3213 0.3699 0.2696 46 O23 2py -0.0007 -0.0354 0.0043 0.0051 0.0057 0.0258 0.0508 -0.0758 0.0222 0.0539 47 N1 1s 0.0216 -0.0162 0.0136 -0.0601 0.0571 0.0948 0.1388 -0.0178 0.0018 0.0146 48 N1 2px -0.0462 0.0393 -0.0324 0.1397 -0.1368 -0.2330 -0.3338 0.0389 -0.0011 -0.0362 49 N1 2px -0.0383 0.0335 -0.0701 0.1141 -0.2196 -0.3828 -0.2725 0.0718 0.0043 -0.0355 50 N1 2py -0.0799 0.0679 -0.0605 0.2418 -0.2463 -0.4207 -0.5774 0.0781 -0.0020 -0.0621 51 N1 2py -0.0663 0.0583 -0.0585 0.1977 -0.2554 -0.4337 -0.4738 0.0707 0.0079 -0.0728 52 N1 2pz -0.0641 0.0531 -0.0501 0.1937 -0.2027 -0.3460 -0.4621 0.0557 -0.0040 -0.0513 53 N1 2pz -0.0790 0.0751 -0.0551 0.2406 -0.2209 -0.3788 -0.5695 0.0805 0.0166 -0.0543 54 N2 1s 0.0108 -0.0081 -0.0130 -0.0302 -0.0566 -0.0929 0.0708 0.0179 0.0009 -0.0146 55 N2 2px 0.0461 -0.0396 -0.0661 -0.1403 -0.2797 -0.4717 0.3406 0.0874 0.0013 -0.0720 56 N2 2px 0.0382 -0.0341 -0.0835 -0.1149 -0.3290 -0.5589 0.2814 0.0971 -0.0044 -0.0809 57 N2 2pz -0.0320 0.0268 0.0484 0.0973 0.2012 0.3394 -0.2361 -0.0560 -0.0022 0.0512 58 N2 2pz -0.0394 0.0378 0.0527 0.1207 0.2191 0.3704 -0.2899 -0.0804 0.0085 0.0547 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.7519 1.0229 0.9567 0.0232 0.0201 0.0194 0.0178 0.0135 0.0100 0.0099 1 FE 1s -0.0037 0.0000 -0.0004 0.1747 0.0021 -0.0931 -0.0035 0.1684 0.1385 -0.0025 2 FE 1s -0.0066 0.0000 -0.0010 0.4690 0.0061 -0.2748 -0.0105 0.5064 0.4600 -0.0083 3 FE 1s -0.0086 0.0000 -0.0004 0.1428 0.0004 -0.0019 0.0002 0.0014 -0.1158 0.0027 4 FE 1s 0.0605 0.0005 0.0023 -1.3415 -0.0198 0.7143 0.0275 -1.5858 -1.7380 0.0264 5 FE 1s -0.0108 -0.0002 -0.0007 0.2822 0.0062 -0.2030 -0.0082 0.4753 0.8437 -0.0124 6 FE 1s -0.0032 0.0000 0.0001 0.0048 0.0001 0.0137 0.0005 -0.0286 -0.1042 0.0011 7 FE 2px 0.0000 -0.0008 -0.0026 0.0000 -0.0272 -0.0002 -0.0049 -0.0003 -0.0006 -0.0709 8 FE 2px -0.0002 -0.0063 -0.0189 0.0002 -0.2215 -0.0015 -0.0413 -0.0025 -0.0053 -0.6219 9 FE 2px -0.0001 0.0108 0.0069 0.0001 0.0807 0.0010 -0.0027 0.0012 0.0033 0.3871 10 FE 2px 0.0002 -0.0167 0.0083 -0.0009 0.3257 0.0001 0.1351 0.0043 0.0068 0.8703 11 FE 2px 0.0005 -0.0488 -0.0520 0.0007 -0.0842 0.0001 -0.0063 -0.0001 0.0014 0.0938 12 FE 2pz 0.0019 0.0000 0.0000 -0.0322 -0.0002 -0.0048 -0.0001 0.0107 0.0863 -0.0009 13 FE 2pz 0.0139 0.0002 0.0002 -0.2615 -0.0013 -0.0362 -0.0006 0.0862 0.7503 -0.0072 14 FE 2pz 0.0029 0.0000 0.0000 0.0433 0.0002 0.0472 0.0013 -0.0743 -0.4877 0.0045 15 FE 2pz -0.0353 -0.0002 -0.0003 0.4788 0.0020 -0.0001 0.0001 0.0082 -0.9757 0.0103 16 FE 2pz 0.0121 -0.0001 -0.0001 -0.0186 -0.0015 -0.0399 -0.0010 0.0600 0.2549 -0.0016 17 FE 3d0 1.1810 -0.0056 -0.0034 0.5601 -0.0029 0.6201 0.0158 -0.2994 0.1978 -0.0035 18 FE 3d0 0.4189 -0.0009 -0.0004 -0.6430 0.0043 -0.8438 -0.0223 0.4589 -0.3594 0.0057 19 FE 3d0 0.0522 0.0005 0.0006 -0.2387 0.0026 -0.2783 -0.0076 0.1154 0.0690 -0.0026 20 FE 3d1+ 0.0049 0.3660 1.2136 0.0013 0.1617 0.0073 -0.0840 -0.0005 0.0001 0.0449 21 FE 3d1+ 0.0020 0.0780 0.3234 -0.0023 -0.1181 -0.0112 0.1497 0.0024 -0.0002 -0.0861 22 FE 3d1+ 0.0002 -0.0593 -0.0685 0.0018 -0.1534 0.0001 -0.0526 -0.0009 0.0004 -0.0431 23 FE 3d2+ -0.0043 -1.2183 0.3268 -0.0039 0.1948 0.0006 -0.0245 0.0004 -0.0052 -0.4252 24 FE 3d2+ -0.0017 -0.3278 0.1080 0.0055 -0.1942 0.0019 -0.0053 -0.0012 0.0083 0.6574 25 FE 3d2+ -0.0001 0.0824 0.0800 0.0000 0.0429 -0.0036 0.0736 0.0023 0.0019 0.2736 26 FE 4f0 -0.0029 -0.0001 -0.0002 0.0289 -0.0002 0.0173 0.0004 -0.0129 -0.0177 -0.0014 27 FE 4f1+ 0.0000 0.0005 0.0002 -0.0001 0.0030 0.0002 -0.0012 -0.0001 0.0003 -0.0054 28 FE 4f2+ -0.0001 -0.0011 -0.0002 0.0002 0.0111 0.0004 -0.0017 -0.0003 -0.0020 -0.0111 29 FE 4f3+ -0.0002 0.0000 0.0000 0.0027 0.0006 0.0011 0.0001 -0.0055 -0.0033 0.0021 30 H1 1s 0.0227 -0.0184 -0.0287 -0.0324 -0.0109 -0.1696 -0.3423 -0.1807 0.0916 0.0665 31 H1 1s 0.0086 -0.0375 -0.0422 0.0932 -0.0462 -0.1850 -0.4075 -0.1035 0.0637 0.0561 32 H2 1s 0.0447 0.0183 0.0287 -0.0625 0.0173 -0.3657 0.3280 -0.3602 0.1817 -0.0662 33 H2 1s 0.0168 0.0375 0.0423 0.1904 0.0574 -0.4042 0.3929 -0.2068 0.1239 -0.0574 34 O1 1s 0.0068 -0.0458 -0.0411 -0.1897 0.1176 0.0224 -0.2181 -0.3675 0.2579 0.5712 35 O1 1s -0.0329 0.0718 0.0539 0.0981 -0.0683 0.1073 0.1481 -0.0363 0.0623 0.0617 36 O1 2px 0.0304 -0.0501 -0.0618 -0.3211 0.1919 0.3225 0.6650 0.2452 0.0351 0.1702 37 O1 2px 0.0405 -0.0546 -0.0636 -0.0332 -0.0534 -0.0741 -0.1524 -0.1105 -0.0777 -0.0945 38 O1 2px 0.0195 0.0035 0.0024 -0.1130 -0.0199 -0.0115 -0.0222 -0.0822 -0.0747 -0.1806 39 O23 1s 0.0140 0.0457 0.0412 -0.3782 -0.1199 0.0229 0.2225 -0.7384 0.5001 -0.5732 40 O23 1s -0.0673 -0.0720 -0.0547 0.1940 0.0633 0.2342 -0.1389 -0.0729 0.1224 -0.0605 41 O23 2px -0.0296 -0.1119 0.0790 0.3298 -0.8871 -0.3612 0.5085 -0.2429 -0.0293 0.3306 42 O23 2px -0.0403 -0.1024 0.0734 0.0303 0.5672 0.0899 -0.2156 0.1082 0.0731 -0.3007 43 O23 2px -0.0205 0.0494 0.0787 0.1114 0.2810 0.0161 -0.0697 0.0810 0.0702 -0.2643 44 O23 2py -0.0509 0.0071 -0.1166 0.5549 0.7547 -0.5882 0.4397 -0.4199 -0.0569 0.0074 45 O23 2py -0.0693 -0.0036 -0.1157 0.0609 -0.3921 0.1320 -0.0421 0.1875 0.1318 0.0627 46 O23 2py -0.0346 -0.0249 -0.0434 0.1970 -0.1803 0.0207 0.0130 0.1393 0.1260 -0.0615 47 N1 1s -0.0003 -0.0116 -0.0149 0.0360 -0.0260 -0.0428 0.0013 0.1046 0.1756 -0.0472 48 N1 2px -0.0027 0.0296 0.0496 -0.0777 0.0451 0.0971 0.0096 -0.2100 -0.2902 0.1313 49 N1 2px 0.0114 0.0773 0.0751 -0.1006 0.0522 0.0224 0.0020 -0.0863 -0.1852 -0.2460 50 N1 2py -0.0047 0.0695 0.0672 -0.1348 0.1022 0.1687 0.0002 -0.3636 -0.5034 0.1022 51 N1 2py 0.0203 0.0979 0.1093 -0.1722 0.0622 0.0362 0.0651 -0.1473 -0.3160 0.1181 52 N1 2pz 0.0172 0.0514 0.0623 -0.1518 0.0579 0.0617 0.0056 -0.2617 -0.4746 0.1194 53 N1 2pz -0.0187 0.0842 0.0882 -0.1027 0.1108 0.2021 0.0421 -0.2458 -0.2790 -0.0142 54 N2 1s -0.0006 0.0116 0.0150 0.0180 0.0269 -0.0207 -0.0036 0.0526 0.0888 0.0444 55 N2 2px 0.0008 0.0748 0.0834 0.0773 0.1151 -0.0954 -0.0051 0.2114 0.2937 0.1447 56 N2 2px -0.0132 0.1231 0.1321 0.0969 0.0828 -0.0257 0.0541 0.0875 0.1805 -0.0276 57 N2 2pz 0.0100 -0.0511 -0.0625 -0.0758 -0.0600 0.0299 -0.0013 -0.1318 -0.2398 -0.1116 58 N2 2pz -0.0082 -0.0838 -0.0884 -0.0489 -0.1149 0.1025 -0.0322 -0.1244 -0.1382 0.0205 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0080 0.0060 0.0036 0.0035 0.0027 0.0026 0.0022 0.0022 0.0020 0.0019 1 FE 1s -0.0011 0.0007 -0.0080 -0.2315 -0.3233 -0.0126 -0.1208 -0.0137 -0.5747 0.0133 2 FE 1s -0.0041 0.0027 -0.0302 -0.8822 -1.3242 -0.0518 -0.5413 -0.0600 -2.5037 0.0599 3 FE 1s 0.0019 -0.0022 0.0142 0.4593 0.9880 0.0393 0.5762 0.0591 2.3513 -0.0629 4 FE 1s 0.0071 0.0040 0.1203 3.1169 1.6063 0.0417 -0.3309 -0.0230 -1.6511 0.0279 5 FE 1s -0.0030 -0.0019 -0.0539 -1.3838 -0.6452 -0.0170 -0.1435 -0.0043 0.5989 0.0006 6 FE 1s 0.0003 0.0000 0.0037 0.0858 -0.0007 0.0000 0.0398 0.0002 -0.0944 0.0016 7 FE 2px -0.0223 -0.0630 0.0213 -0.0007 -0.0042 0.1274 -0.0001 -0.0069 -0.0005 0.0051 8 FE 2px -0.1984 -0.5916 0.2145 -0.0069 -0.0477 1.4043 -0.0030 -0.0655 -0.0056 0.0543 9 FE 2px 0.1661 0.5131 -0.2188 0.0070 0.0595 -1.7347 0.0036 0.0804 0.0067 -0.0886 10 FE 2px 0.2976 0.6199 0.5407 -0.0202 -0.0257 0.5747 -0.0299 0.5138 -0.0113 0.4088 11 FE 2px -0.2324 -0.0323 -0.3714 0.0147 -0.0027 0.0684 0.0032 -0.0599 0.0006 0.0300 12 FE 2pz -0.0001 0.0000 -0.0005 -0.0207 0.1243 0.0040 0.0379 0.0017 -0.0659 0.0012 13 FE 2pz -0.0013 0.0000 -0.0057 -0.2157 1.3520 0.0429 0.4562 0.0191 -0.7921 0.0163 14 FE 2pz 0.0011 -0.0002 0.0068 0.2549 -1.6852 -0.0527 -0.6031 -0.0244 1.0871 -0.0189 15 FE 2pz 0.0011 0.0009 0.0252 0.5958 0.1132 0.0000 0.5941 0.0118 -1.3731 0.0074 16 FE 2pz -0.0012 0.0005 -0.0139 -0.3304 0.3029 0.0084 -0.1064 0.0049 0.4273 -0.0113 17 FE 3d0 0.0029 0.0025 0.0021 0.0325 0.1025 0.0047 0.0243 0.0022 0.0436 -0.0001 18 FE 3d0 -0.0045 -0.0039 -0.0036 -0.0514 -0.1765 -0.0096 -0.0683 -0.0061 -0.1626 -0.0001 19 FE 3d0 0.0007 -0.0012 -0.0055 -0.1801 0.0892 0.0131 0.0134 0.0053 0.4654 0.0157 20 FE 3d1+ -0.7543 -0.0244 -0.0024 0.0015 0.0028 -0.1069 -0.0024 0.0712 -0.0006 0.0246 21 FE 3d1+ 1.4931 0.2429 0.2982 -0.0154 -0.0118 0.4324 0.0137 -0.3413 0.0046 -0.1431 22 FE 3d1+ -0.0002 -0.1437 -0.0829 0.0050 0.0117 -0.3374 0.0184 -0.2473 0.0064 -0.1490 23 FE 3d2+ -0.0591 0.6508 -0.0829 0.0034 -0.0050 0.1782 -0.0030 0.0218 -0.0008 0.0125 24 FE 3d2+ -0.0104 -1.4342 0.0220 -0.0009 0.0157 -0.5571 0.0038 0.0341 0.0005 -0.0013 25 FE 3d2+ 0.2696 0.0882 0.0088 0.0001 -0.0088 0.3362 -0.0114 0.1154 -0.0025 0.0752 26 FE 4f0 0.0006 0.0008 -0.0006 -0.0184 -0.3857 -0.0033 1.3191 0.0657 0.0842 0.0164 27 FE 4f1+ -0.0338 0.0029 0.0295 -0.0008 0.0026 0.0568 0.0620 -1.2495 0.0133 0.4743 28 FE 4f2+ 0.0046 -0.0178 -0.0172 0.0023 -0.0016 -0.0991 -0.0142 0.3607 -0.0037 1.2959 29 FE 4f3+ 0.0008 0.0020 -0.0011 0.0062 -0.0479 -0.0129 0.1911 0.0055 -0.2626 -0.1305 30 H1 1s -0.0477 0.1108 0.0413 0.0830 0.0703 -0.1952 0.0622 -0.2221 0.1699 -0.0873 31 H1 1s -0.0472 0.0838 -0.0181 -0.0418 -0.0749 -0.1733 0.1232 -0.3068 -0.0647 -0.0688 32 H2 1s 0.0463 -0.1108 -0.0320 0.1711 0.1211 0.2046 0.0845 0.2375 0.3228 0.0833 33 H2 1s 0.0465 -0.0841 0.0150 -0.0873 -0.1659 0.1676 0.1936 0.3153 -0.1496 0.0677 34 O1 1s -0.1863 0.1148 0.3090 -0.1069 -0.4709 0.6537 -0.0236 -0.0815 -0.1841 -0.0948 35 O1 1s 0.0170 0.1016 0.2707 -0.1406 -0.4633 0.6629 0.0883 -0.2083 -0.2793 -0.2400 36 O1 2px -0.2003 0.0018 0.0717 -0.0295 -0.1012 0.0141 0.0299 -0.1509 0.0152 -0.0633 37 O1 2px -0.0324 -0.2278 -0.1755 0.0588 0.1577 -0.0136 -0.2054 0.5601 -0.0511 0.2371 38 O1 2px 0.0586 -0.1158 0.1239 0.1207 0.2889 -0.1045 -0.0416 0.1300 0.1360 -0.0432 39 O23 1s 0.1855 -0.1113 -0.3198 -0.1749 -0.8823 -0.7040 -0.0524 0.0680 -0.3654 0.0816 40 O23 1s -0.0174 -0.0968 -0.2857 -0.2443 -0.8727 -0.7168 0.1475 0.2092 -0.5623 0.2077 41 O23 2px -0.2791 0.3944 0.0177 0.0261 0.0958 0.1473 -0.0198 -0.0398 -0.0115 -0.0074 42 O23 2px 0.3223 -0.7925 -0.0604 -0.0487 -0.1476 -0.3346 0.1684 0.1568 0.0370 0.0365 43 O23 2px 0.3810 -0.3502 0.2427 -0.1354 -0.2796 -0.0643 0.0355 0.0140 -0.1377 -0.1575 44 O23 2py -0.0704 -0.2251 0.0757 0.0443 0.1770 -0.0574 -0.0286 -0.1546 -0.0172 -0.0615 45 O23 2py -0.2238 0.1961 -0.1734 -0.0824 -0.2821 0.1599 0.2719 0.5873 0.0554 0.2205 46 O23 2py -0.1540 0.0665 -0.0128 -0.2177 -0.4913 -0.1151 0.0577 0.1315 -0.2411 0.0570 47 N1 1s -0.0288 -0.0106 0.2100 0.2454 -0.0599 -0.0390 -0.0248 0.0134 -0.0201 0.0043 48 N1 2px 0.1371 0.0043 -0.3423 -0.3702 0.0917 0.1192 0.0136 -0.0293 -0.0120 0.0108 49 N1 2px 0.1682 0.1367 0.6457 0.8185 -0.0016 -0.1228 0.0102 -0.0241 -0.3628 0.0113 50 N1 2py 0.1128 0.1384 -0.5799 -0.6410 0.1604 0.1700 0.0243 -0.0457 -0.0199 -0.0144 51 N1 2py 0.3911 0.3602 1.0291 1.4204 -0.0104 0.0232 0.0126 0.1191 -0.6290 0.0496 52 N1 2pz 0.1351 0.0703 -0.4665 -0.5545 0.1476 0.1270 0.0529 -0.0600 -0.0763 -0.0089 53 N1 2pz 0.2703 0.2879 0.8640 1.2641 -0.2065 0.0116 -0.0183 0.0405 -0.7863 0.0690 54 N2 1s 0.0290 0.0107 -0.1954 0.1344 -0.0320 0.0360 -0.0100 -0.0167 -0.0103 -0.0042 55 N2 2px 0.1672 0.1227 -0.6286 0.4066 -0.1020 0.1973 -0.0094 -0.0570 0.0105 -0.0103 56 N2 2px 0.4189 0.3795 1.1153 -0.8876 0.0060 -0.0398 -0.0173 0.1021 0.3635 0.0209 57 N2 2pz -0.1359 -0.0708 0.4331 -0.3025 0.0797 -0.1191 0.0213 0.0632 -0.0383 0.0114 58 N2 2pz -0.2673 -0.2852 -0.7883 0.6793 -0.1002 -0.0290 -0.0032 -0.0584 -0.3933 -0.0631 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0011 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1428 -0.0040 -0.4062 -0.0017 -0.0038 0.2419 -0.0005 0.1878 -0.0044 0.1229 2 FE 1s -0.6452 -0.0187 -1.8984 -0.0078 -0.0215 1.3382 -0.0026 1.0176 -0.0254 0.7389 3 FE 1s 0.6823 0.0192 1.9781 0.0079 0.0350 -1.9722 0.0047 -1.1751 0.0344 -1.1314 4 FE 1s -0.2327 0.0052 -0.4404 -0.0057 -0.1000 5.9662 0.0008 4.9071 -0.1464 5.8491 5 FE 1s -0.0364 -0.0001 0.2431 0.0032 0.0098 -1.3413 -0.0099 -2.6122 0.0649 -2.2562 6 FE 1s -0.0209 -0.0009 -0.0302 -0.0001 0.0042 -0.1722 0.0013 -0.0034 0.0001 -0.0130 7 FE 2px 0.0011 0.0493 -0.0003 0.0044 0.0009 0.0000 0.0007 -0.0002 -0.0060 -0.0001 8 FE 2px 0.0137 0.6814 -0.0054 0.1370 0.0904 0.0022 0.0642 -0.0030 -0.1406 0.0040 9 FE 2px -0.0178 -0.9779 0.0081 -0.2511 -0.2123 -0.0047 -0.0645 0.0067 0.2884 -0.0069 10 FE 2px 0.0478 0.5800 -0.0071 2.1459 1.5025 0.0280 -0.6393 -0.0139 -0.0401 0.0179 11 FE 2px 0.0009 0.1028 -0.0008 -0.1201 0.1287 0.0057 0.1804 -0.0044 0.0939 0.0158 12 FE 2pz -0.0091 0.0005 0.0161 0.0001 0.0000 0.0006 0.0001 0.0060 -0.0002 0.0016 13 FE 2pz -0.1329 0.0045 0.2204 0.0018 0.0003 -0.0537 0.0017 -0.1289 0.0003 0.0916 14 FE 2pz 0.1543 -0.0066 -0.3514 -0.0026 -0.0026 0.1655 -0.0034 0.1512 -0.0003 -0.1443 15 FE 2pz -0.1063 -0.0021 -0.1461 -0.0026 0.0534 -2.2716 0.0098 -0.0911 0.0215 -1.2627 16 FE 2pz 0.1727 0.0047 -0.0128 0.0008 -0.0292 1.5949 -0.0059 1.0828 -0.0212 0.5229 17 FE 3d0 -0.0004 -0.0018 -0.1576 -0.0013 0.0053 -0.1781 0.0012 0.0611 -0.0004 -0.0263 18 FE 3d0 0.0117 0.0061 0.5296 0.0040 -0.0179 0.6250 -0.0038 -0.1986 0.0005 0.1527 19 FE 3d0 -0.2281 -0.0118 -0.7273 -0.0067 0.0234 -1.2239 0.0081 -0.6180 0.0082 -0.2355 20 FE 3d1+ 0.0023 0.0264 -0.0008 0.3319 0.0312 -0.0002 -0.0171 0.0019 0.0649 -0.0022 21 FE 3d1+ -0.0150 0.0602 0.0018 -1.5524 -0.3157 -0.0023 0.2567 -0.0103 -0.4925 0.0072 22 FE 3d1+ -0.0269 0.5564 -0.0074 0.7208 -0.9743 -0.0188 0.8452 0.0367 1.0872 -0.0028 23 FE 3d2+ 0.0031 -0.0985 0.0014 -0.0882 0.0131 0.0014 0.1455 -0.0006 -0.0420 -0.0026 24 FE 3d2+ -0.0040 0.2239 -0.0037 0.5889 0.0629 -0.0037 -0.6590 0.0032 0.2756 0.0089 25 FE 3d2+ 0.0129 -0.6769 0.0083 -0.4542 0.7807 0.0265 1.6715 -0.0054 -0.5770 -0.0054 26 FE 4f0 -0.2037 -0.0056 0.0346 0.0011 -0.0020 0.1974 -0.0004 -0.0108 -0.0024 0.0285 27 FE 4f1+ 0.0493 -0.3612 0.0027 0.2138 0.1221 0.0023 -0.1152 0.0008 0.0232 0.0009 28 FE 4f2+ 0.1201 0.2385 -0.0021 -0.2705 -0.1889 -0.0058 0.0051 0.0006 0.0154 -0.0011 29 FE 4f3+ 1.3537 0.0109 -0.0754 -0.0035 -0.0061 0.0778 -0.0008 -0.0909 0.0031 -0.0313 30 H1 1s 0.0034 0.6761 -0.6045 -0.4448 0.5109 -0.0373 -0.1365 -0.2047 -0.0440 0.1292 31 H1 1s -0.0205 0.4139 -0.0212 0.0745 -1.2887 -0.6576 0.7288 0.4258 -1.0022 -1.4997 32 H2 1s 0.0542 -0.6934 -1.1941 0.4448 -0.5096 -0.1063 0.1365 -0.3919 0.0513 0.2515 33 H2 1s -0.0012 -0.4148 -0.0223 -0.0819 1.3472 -1.2338 -0.7383 0.8632 1.0361 -2.9870 34 O1 1s 0.0387 -0.2561 0.3499 -0.8625 -0.3930 -0.4539 0.1104 0.0623 0.6545 0.4428 35 O1 1s 0.0974 -0.3841 0.5687 -1.4530 -0.8252 -0.8530 0.1072 0.1448 1.5597 0.9127 36 O1 2px 0.0118 0.2718 -0.1445 -0.2120 -0.3039 -0.1780 0.1710 0.1899 -0.2652 -0.2283 37 O1 2px -0.0654 -0.8781 0.4999 1.0770 0.8960 0.8689 -0.6705 -0.5177 0.8601 0.8970 38 O1 2px 0.0624 -0.2184 -0.0075 0.2891 -0.2837 0.7096 -0.5527 0.9311 0.4014 1.0718 39 O23 1s 0.0954 0.2637 0.6848 0.8627 0.4218 -0.8917 -0.0904 0.0870 -0.6668 0.8813 40 O23 1s 0.2600 0.3988 1.1148 1.4546 0.8808 -1.6671 -0.0686 0.1985 -1.5846 1.8189 41 O23 2px -0.0233 0.1726 0.1398 -0.0563 -0.2939 0.1623 -0.3273 -0.1947 -0.3067 0.2193 42 O23 2px 0.1068 -0.5152 -0.4866 0.3155 0.6654 -0.8302 0.8177 0.5352 0.9295 -0.8729 43 O23 2px -0.0787 -0.5688 0.0135 -0.3848 -0.7130 -0.7387 -0.0253 -0.9066 -0.1191 -1.1197 44 O23 2py -0.0462 0.2185 0.2427 -0.2080 -0.2035 0.2963 0.3867 -0.3332 -0.1320 0.3995 45 O23 2py 0.2067 -0.7307 -0.8442 1.0506 0.7426 -1.4694 -1.2425 0.9108 0.4788 -1.5641 46 O23 2py -0.1051 0.0695 0.0116 0.5621 0.1160 -1.2445 -0.6337 -1.5937 0.6229 -1.8429 47 N1 1s -0.0087 -0.0576 0.0293 -0.0329 -0.0003 0.0001 0.0218 -0.0559 -0.0090 -0.1028 48 N1 2px -0.0052 0.1372 -0.0728 0.1197 0.2864 0.2404 0.2308 -0.1008 -0.7309 -0.1726 49 N1 2px -0.1106 -0.0431 -0.1052 -0.3547 0.1230 0.0300 -0.4300 0.0652 -0.8981 0.0027 50 N1 2py -0.0131 0.1392 -0.1246 0.0432 -0.2798 0.3957 -0.4674 -0.1454 0.3302 -0.2351 51 N1 2py -0.1962 -0.1496 -0.1816 0.1964 0.2520 0.0590 0.2964 0.1512 0.0309 0.0600 52 N1 2pz -0.0173 0.1653 -0.0768 0.0256 -0.1094 -0.5330 0.3271 0.1338 0.3493 0.2750 53 N1 2pz -0.0499 -0.0540 0.3360 -0.0435 0.2089 -0.0673 0.0727 0.3215 -0.1532 0.4640 54 N2 1s -0.0061 0.0573 0.0138 0.0326 -0.0002 -0.0002 -0.0231 -0.0273 0.0119 -0.0509 55 N2 2px 0.0031 0.1893 0.0693 0.0955 -0.0817 -0.2382 -0.2818 0.0909 -0.0876 0.1538 56 N2 2px 0.1212 -0.1461 0.1079 -0.0010 0.2805 -0.0235 0.0419 -0.0914 -0.4156 -0.0205 57 N2 2pz -0.0045 -0.1656 -0.0357 -0.0258 0.1279 -0.2666 -0.3177 0.0618 -0.3552 0.1467 58 N2 2pz -0.0385 0.0576 0.1667 0.0430 -0.2018 -0.0432 -0.0692 0.1737 0.1393 0.2469 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0034 0.0001 -0.2002 -0.0012 -0.0850 0.0133 -0.0002 0.0000 0.0272 -0.0012 2 FE 1s -0.0209 0.0005 -1.2934 -0.0083 -0.6082 -0.1463 -0.0002 0.0006 -0.0772 0.0051 3 FE 1s 0.0320 0.0001 2.2492 0.0143 1.0198 0.1831 0.0005 -0.0012 0.1208 -0.0107 4 FE 1s -0.1530 0.0013 -2.6083 -0.0055 0.0808 0.6669 -0.0096 0.0099 0.9926 0.0370 5 FE 1s 0.0599 -0.0020 -0.4093 -0.0027 0.0652 2.0715 -0.0108 0.0030 1.8448 -0.0422 6 FE 1s -0.0005 -0.0004 0.0356 -0.0014 -0.0977 -0.9290 0.0042 0.0004 -0.5804 0.0127 7 FE 2px -0.0046 0.0042 -0.0001 0.0173 -0.0002 -0.0005 -0.0075 -0.0740 -0.0005 -0.0627 8 FE 2px 0.1752 0.1573 0.0017 -0.1352 0.0008 -0.0001 0.0160 0.0195 -0.0003 -0.0097 9 FE 2px -0.3099 -0.3715 -0.0030 0.2947 -0.0012 -0.0004 -0.0367 -0.1106 -0.0002 -0.0626 10 FE 2px 0.3859 1.2844 0.0015 -0.4133 -0.0026 0.0043 0.5095 0.4083 -0.0089 -0.4011 11 FE 2px 0.5665 1.0460 -0.0033 0.7579 -0.0061 -0.0041 -0.8088 0.3012 0.0014 0.3316 12 FE 2pz 0.0001 0.0001 -0.0066 0.0000 0.0049 0.1315 -0.0006 0.0001 0.1235 -0.0027 13 FE 2pz -0.0016 -0.0004 0.2230 0.0009 0.0447 -0.0995 0.0003 0.0000 0.0097 -0.0010 14 FE 2pz 0.0024 0.0007 -0.6608 -0.0033 -0.1880 0.3426 -0.0015 0.0001 0.1158 0.0001 15 FE 2pz 0.0341 0.0024 3.0815 0.0139 0.3573 -1.9936 0.0127 -0.0028 -1.1526 0.0009 16 FE 2pz -0.0119 0.0034 0.6286 0.0108 0.9429 2.5554 -0.0100 -0.0075 0.9228 -0.0596 17 FE 3d0 0.0007 0.0003 -0.0460 -0.0006 -0.1165 0.0193 -0.0002 0.0001 0.0172 -0.0001 18 FE 3d0 -0.0036 -0.0010 0.2454 0.0031 0.6499 -0.1163 0.0011 -0.0001 -0.0561 0.0003 19 FE 3d0 0.0057 -0.0076 -2.1405 -0.0256 -4.7132 1.1335 -0.0101 -0.0035 -0.1640 -0.0053 20 FE 3d1+ -0.1013 -0.0759 -0.0003 -0.0362 -0.0004 0.0002 -0.0380 0.0152 0.0000 -0.0065 21 FE 3d1+ 0.4735 0.2899 0.0022 0.0911 0.0022 -0.0007 0.1987 -0.1235 0.0012 0.0641 22 FE 3d1+ 0.0156 -2.4300 -0.0029 -0.5391 0.0055 0.0033 0.0679 0.6403 -0.0039 -0.1055 23 FE 3d2+ -0.0312 -0.1506 0.0008 -0.1163 0.0011 -0.0001 0.0057 -0.0402 0.0002 -0.0023 24 FE 3d2+ 0.0045 0.6723 -0.0036 0.6301 -0.0055 0.0002 -0.0520 0.2087 -0.0019 -0.0410 25 FE 3d2+ 0.6302 -2.1460 0.0141 -3.5909 0.0197 0.0066 0.3850 0.0248 0.0208 1.2657 26 FE 4f0 -0.0011 0.0005 -0.1430 -0.0010 0.0071 0.0277 -0.0002 -0.0011 0.0097 0.0003 27 FE 4f1+ -0.0192 0.0194 0.0003 -0.0245 -0.0002 0.0008 0.0297 0.0171 0.0004 0.0001 28 FE 4f2+ -0.0019 -0.0778 -0.0016 0.0199 -0.0008 0.0004 0.0201 0.0161 -0.0004 -0.0125 29 FE 4f3+ 0.0011 -0.0017 -0.1536 -0.0013 -0.0556 0.0091 0.0003 0.0006 -0.0064 0.0000 30 H1 1s -0.0033 -0.0999 0.2724 -0.3612 0.3252 0.0155 0.3342 -0.2114 0.1474 -0.3677 31 H1 1s 0.5891 0.5817 0.2928 0.2610 0.0345 -0.6701 -1.4154 0.8693 -0.7689 2.0956 32 H2 1s -0.0046 0.0961 0.5405 0.3686 0.6465 0.0283 -0.3362 0.2155 0.3084 0.3716 33 H2 1s -0.4814 -0.5575 0.5807 -0.2605 0.0696 -1.3305 1.4370 -0.8860 -1.6194 -2.1212 34 O1 1s -0.1200 -0.5975 0.8177 0.6533 -0.1306 0.1096 0.0240 -0.0089 -0.0155 -0.2457 35 O1 1s -0.3831 -1.4749 1.8894 1.5001 -0.0287 0.2513 0.2581 -0.1302 0.0674 -1.0009 36 O1 2px 0.1358 0.0156 0.2452 -0.0937 0.1261 -0.0482 0.0375 -0.0090 -0.0081 0.0155 37 O1 2px -0.5141 0.1090 -1.3948 0.3455 -0.7350 0.3276 -0.0599 0.0129 0.1170 -0.2264 38 O1 2px -0.5349 -0.4545 -0.2610 0.1801 -0.3815 0.9955 1.7511 -0.8790 0.7435 -2.5066 39 O23 1s 0.0919 0.5889 1.6466 -0.6404 -0.2602 0.2226 -0.0261 0.0072 -0.0193 0.2397 40 O23 1s 0.3252 1.4586 3.8066 -1.4676 -0.0519 0.5088 -0.2647 0.1290 0.1794 0.9895 41 O23 2px -0.3070 0.0969 -0.2429 -0.2077 -0.1249 0.0483 -0.0333 -0.0142 0.0091 0.0323 42 O23 2px 0.8348 -0.4648 1.3859 0.5169 0.7300 -0.3269 0.2085 0.1070 -0.1243 -0.1886 43 O23 2px -1.5146 -2.6228 0.2706 -2.8175 0.3973 -0.9849 1.1067 -0.8936 -0.7811 -0.8768 44 O23 2py 0.3153 -0.0432 -0.4234 0.0064 -0.2167 0.0837 0.0611 -0.0018 0.0148 0.0013 45 O23 2py -0.9982 0.4135 2.4096 0.1313 1.2633 -0.5673 -0.1795 -0.0501 -0.2120 -0.1663 46 O23 2py 0.3519 0.9918 0.4376 1.8355 0.6489 -1.7160 1.4123 -0.5104 -1.3770 -2.3987 47 N1 1s -0.0018 -0.0104 -0.0480 0.0712 0.0651 1.0766 0.5372 -0.8458 -1.0179 0.7057 48 N1 2px -0.5077 -0.5551 0.2560 0.8258 -0.2013 0.0763 0.4780 0.5565 -0.0024 0.1814 49 N1 2px -0.6775 0.6558 -0.1486 1.3371 -0.7026 -0.0968 -0.6709 -0.9691 -0.1695 -0.4191 50 N1 2py 0.6074 0.0119 0.4493 -0.1843 -0.3460 0.1186 -0.5280 -0.6378 -0.0006 -0.0215 51 N1 2py 0.8455 -0.8228 -0.2481 -1.2945 -1.2009 -0.1441 1.0219 0.8610 -0.2927 0.2690 52 N1 2pz -0.3994 0.3491 -0.5336 -0.1403 0.6489 0.2225 0.4608 0.1988 -0.5023 0.1172 53 N1 2pz -0.4603 0.6485 -0.0809 -0.1661 1.5858 -1.3144 -0.4993 -0.4806 0.5811 -0.1849 54 N2 1s 0.0063 0.0111 -0.0237 -0.0707 0.0327 0.5381 -0.5441 0.8325 -0.5326 -0.6655 55 N2 2px 0.2596 -0.2646 -0.2613 0.2532 0.1996 -0.0737 -0.2167 -0.2733 0.0042 0.0629 56 N2 2px 0.3955 -0.3818 0.1472 -0.4436 0.7007 0.0919 0.5486 0.2628 0.1686 0.0316 57 N2 2pz 0.3878 -0.3460 -0.2690 0.1411 0.3256 0.1068 -0.4625 -0.2053 -0.2532 -0.1190 58 N2 2pz 0.4417 -0.6422 -0.0445 0.1725 0.7923 -0.6519 0.5113 0.4951 0.2926 0.2208 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0392 -0.0007 -0.0781 0.0005 -0.0091 -0.0009 2.4247 -0.1413 2 FE 1s 0.1282 0.0003 0.0267 0.0017 -0.0606 -0.0006 2.4850 -0.1641 3 FE 1s -0.3235 -0.0012 -0.1434 -0.0024 0.0996 -0.0001 -1.5528 0.1350 4 FE 1s 2.2888 0.0187 1.8915 0.0045 -0.1742 -0.0009 1.3319 -0.3242 5 FE 1s -1.0110 0.0126 0.7566 0.0111 -0.4736 0.0029 -0.5629 -1.8956 6 FE 1s 0.2297 -0.0045 -0.2661 -0.0035 0.1622 -0.0022 0.1495 1.9303 7 FE 2px 0.0014 0.1076 -0.0004 1.7247 0.0440 0.3447 -0.0001 -0.0001 8 FE 2px 0.0002 0.0214 0.0001 1.1749 0.0299 0.2481 -0.0001 -0.0001 9 FE 2px 0.0014 0.0999 -0.0010 -0.6801 -0.0173 -0.1620 0.0000 0.0001 10 FE 2px 0.0044 -0.5852 0.0102 -0.0125 -0.0010 1.4466 0.0008 0.0020 11 FE 2px -0.0087 -0.2671 0.0024 0.8203 0.0223 -3.7301 -0.0018 -0.0048 12 FE 2pz -0.0217 0.0002 0.0408 -0.0450 1.7576 0.0005 -0.0129 0.0089 13 FE 2pz -0.0325 -0.0001 0.0093 -0.0314 1.2227 0.0003 -0.0292 0.0058 14 FE 2pz 0.0793 0.0004 0.0269 0.0194 -0.7531 -0.0001 0.0684 -0.0036 15 FE 2pz -0.7440 -0.0053 -0.4974 -0.0155 0.6063 0.0005 -0.3106 -0.1497 16 FE 2pz -2.2213 -0.0082 -1.1726 0.0096 -0.3427 -0.0005 -0.1718 0.2292 17 FE 3d0 0.0032 0.0001 0.0085 -0.0001 0.0017 0.0000 -0.0009 0.0005 18 FE 3d0 0.0336 -0.0015 -0.1215 -0.0007 0.0338 -0.0004 -0.0225 0.0184 19 FE 3d0 -1.6350 0.0331 2.2826 0.0062 -0.3342 0.0053 0.2416 -0.3795 20 FE 3d1+ 0.0001 -0.0026 -0.0001 -0.0044 -0.0001 -0.0076 0.0000 0.0000 21 FE 3d1+ -0.0008 0.0383 -0.0001 0.0501 0.0014 0.0216 0.0000 0.0000 22 FE 3d1+ 0.0027 0.1507 -0.0028 -0.1228 -0.0034 0.4289 0.0002 0.0003 23 FE 3d2+ 0.0000 -0.0015 0.0001 0.0006 0.0000 -0.0016 0.0000 0.0000 24 FE 3d2+ 0.0008 0.0287 -0.0005 -0.0263 -0.0007 0.0157 0.0001 0.0001 25 FE 3d2+ -0.0247 -1.0646 0.0056 0.4470 0.0116 -0.9986 -0.0007 -0.0025 26 FE 4f0 0.0008 0.0007 0.0005 -0.0001 -0.0035 0.0002 0.0086 0.0029 27 FE 4f1+ -0.0006 0.0045 0.0004 -0.0047 -0.0002 0.0024 0.0000 0.0001 28 FE 4f2+ 0.0009 0.0037 -0.0002 0.0022 0.0001 -0.0069 0.0000 0.0000 29 FE 4f3+ -0.0123 -0.0008 -0.0009 0.0005 -0.0046 -0.0007 0.0064 0.0023 30 H1 1s 0.1501 -0.1383 0.1988 0.0172 -0.0155 0.0335 -0.0040 -0.0014 31 H1 1s -0.7086 0.6448 -1.3908 0.2962 0.1671 -0.8489 -0.1363 0.0928 32 H2 1s 0.2839 0.1448 0.3836 -0.0159 -0.0318 -0.0341 -0.0081 -0.0039 33 H2 1s -1.3192 -0.6924 -2.7072 -0.3074 0.3076 0.8487 -0.2703 0.1948 34 O1 1s -0.1679 0.1986 0.1498 -0.0727 0.0001 0.1333 -0.0485 0.0320 35 O1 1s -0.2965 0.5241 0.5416 -0.3051 0.0302 0.4901 -0.1378 0.0698 36 O1 2px -0.0193 0.0076 -0.0157 0.0336 -0.0027 -0.0038 -0.0155 -0.0042 37 O1 2px 0.1656 -0.1163 0.2430 -0.1249 -0.0694 0.1026 0.1541 0.0095 38 O1 2px 0.3564 -0.3157 1.5435 -0.7396 -0.2447 2.7489 0.1732 -0.3132 39 O23 1s -0.3507 -0.1917 0.3025 0.0725 0.0057 -0.1333 -0.0972 0.0633 40 O23 1s -0.6494 -0.5013 1.0833 0.3020 0.0842 -0.4902 -0.2767 0.1356 41 O23 2px 0.0188 -0.0143 0.0154 0.0088 0.0038 0.0393 0.0155 0.0042 42 O23 2px -0.1597 0.0354 -0.2388 -0.0173 0.0658 -0.2430 -0.1540 -0.0092 43 O23 2px -0.2999 -0.9484 -1.5029 -0.6653 0.2050 2.8594 -0.1700 0.3231 44 O23 2py 0.0335 0.0176 0.0270 0.0333 0.0070 -0.0269 0.0268 0.0073 45 O23 2py -0.2800 -0.1643 -0.4138 -0.1392 0.1109 0.2574 -0.2665 -0.0157 46 O23 2py -0.5029 0.1179 -2.6157 -0.4879 0.3739 1.5205 -0.2956 0.5575 47 N1 1s 0.6820 -0.0879 0.0555 0.0169 -0.0368 -0.1583 0.0234 0.1593 48 N1 2px 0.2427 -0.9108 -0.1077 0.1186 0.0164 -0.1668 0.0057 0.0441 49 N1 2px -0.5671 2.2601 0.4660 -0.5357 -0.0155 1.1601 0.0621 -0.2826 50 N1 2py 0.4310 0.1144 -0.2063 -0.0355 0.0224 0.0535 0.0100 0.0770 51 N1 2py -1.0133 -0.4812 0.8586 0.1613 0.0008 -0.0270 0.1067 -0.4935 52 N1 2pz -0.6999 0.4308 0.3358 0.0224 0.0065 -0.1233 0.0095 0.0441 53 N1 2pz 2.6354 -0.9157 -1.2845 -0.1075 0.1675 0.6948 0.0468 -0.1857 54 N2 1s 0.3557 0.0877 0.0300 -0.0153 -0.0192 0.1577 0.0118 0.0798 55 N2 2px -0.2497 -0.3499 0.1222 0.0294 -0.0127 -0.0364 -0.0058 -0.0445 56 N2 2px 0.5823 0.6904 -0.5014 -0.1267 -0.0014 0.5526 -0.0614 0.2854 57 N2 2pz -0.3488 -0.4208 0.1764 -0.0228 0.0022 0.1239 0.0048 0.0221 58 N2 2pz 1.3157 0.8794 -0.6608 0.1025 0.0884 -0.6991 0.0229 -0.0936 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9913 1.9891 1.9851 1.9785 1.9775 1.9739 1.0193 0.9580 0.0201 0.0178 1 FE 2py 0.0600 -0.1119 -0.0932 0.0120 -0.0028 0.0219 0.0010 0.0024 -0.0275 0.0040 2 FE 2py 0.3937 -0.7403 -0.6247 0.0819 -0.0194 0.1508 0.0075 0.0177 -0.2242 0.0344 3 FE 2py 0.2159 -0.3641 -0.3538 0.0245 -0.0061 0.0626 -0.0107 -0.0068 0.0806 0.0052 4 FE 2py 0.0693 -0.0505 0.1133 -0.0181 0.0041 -0.0559 0.0154 -0.0076 0.3354 -0.1260 5 FE 2py 0.0362 -0.1537 0.2569 0.0606 -0.0125 0.0103 0.0521 0.0462 -0.0844 0.0017 6 FE 3d2- -0.0142 -0.0346 0.0369 -0.0641 0.0131 0.0601 -1.2154 0.3748 -0.1763 -0.0161 7 FE 3d2- -0.0073 -0.0397 0.0496 -0.0479 0.0098 0.0342 -0.3155 0.1017 0.1771 -0.0169 8 FE 3d2- 0.0166 -0.1123 0.1884 0.0407 -0.0088 0.0589 0.0905 0.0662 -0.0464 0.0646 9 FE 3d1- -0.0344 -0.0485 0.0592 0.0648 -0.0148 0.1160 -0.3956 -1.2130 0.1452 0.0771 10 FE 3d1- -0.0224 -0.0616 0.0809 0.0526 -0.0115 0.0608 -0.0960 -0.3080 -0.1006 -0.1378 11 FE 3d1- 0.0229 -0.0989 0.1678 0.0512 -0.0110 0.0378 0.0595 0.0694 -0.1580 0.0523 12 FE 4f3- -0.0001 0.0001 0.0007 -0.0006 -0.0035 0.0000 0.0001 0.0001 -0.0007 0.0001 13 FE 4f2- 0.0017 0.0003 0.0012 0.0033 -0.0008 -0.0030 -0.0012 -0.0002 -0.0107 -0.0020 14 FE 4f1- 0.0003 0.0019 0.0017 -0.0010 0.0002 -0.0035 -0.0004 -0.0002 0.0023 0.0010 15 H2 1s -0.1125 -0.1164 0.0150 -0.0093 0.0047 -0.3432 -0.0343 -0.0465 0.0353 -0.5829 16 H2 1s -0.0259 0.0712 -0.1520 -0.0230 0.0056 -0.1567 -0.0695 -0.0667 0.1038 -0.6955 17 O1 2py 0.0353 -0.0247 0.0258 -0.5310 -0.2539 0.0373 0.0469 -0.0623 -0.6598 -0.1439 18 O1 2py 0.0254 -0.0131 0.0058 -0.4449 -0.2151 0.0343 0.0404 -0.0606 0.3976 0.1091 19 O1 2py -0.0180 0.0904 -0.1554 -0.1212 -0.0619 -0.0061 -0.0379 -0.0428 0.1906 0.0480 20 O23 1s 0.5549 0.2922 0.0547 0.0469 -0.0085 -0.0653 -0.0811 -0.0686 -0.2012 -0.3868 21 O23 1s -0.6758 -0.2642 -0.1918 -0.1309 0.0249 0.1379 0.1266 0.0911 0.1105 0.2542 22 O23 2px -0.0445 0.0685 -0.0430 0.2763 -0.6929 0.3078 0.0044 0.1050 0.7593 -0.4363 23 O23 2px -0.0537 0.0596 -0.0565 0.2245 -0.5827 0.2497 0.0139 0.1054 -0.3970 0.0309 24 O23 2px 0.0042 -0.0056 0.0264 0.0455 -0.1616 0.0487 0.0299 0.0355 -0.1865 -0.0248 25 O23 2py -0.0092 0.0679 -0.0253 -0.1439 0.3895 0.6269 0.1017 0.0568 -0.0139 -1.0503 26 O23 2py -0.0441 0.0755 -0.0885 -0.1297 0.3298 0.5166 0.1050 0.0609 0.1149 0.2768 27 O23 2py -0.0297 0.1707 -0.2657 -0.0597 0.0990 0.0775 -0.0237 -0.0241 0.0685 0.0599 28 N1 1s 0.0234 -0.0992 0.1620 0.0295 -0.0062 0.0235 0.0212 0.0238 -0.0464 -0.0067 29 N1 2px -0.0605 0.2474 -0.4157 -0.0753 0.0111 -0.0578 -0.0713 -0.0634 0.1044 0.0080 30 N1 2px -0.0589 0.2570 -0.4298 -0.0665 0.0169 -0.0687 -0.1030 -0.1009 0.0670 -0.0587 31 N1 2py -0.1022 0.4225 -0.7093 -0.1222 0.0287 -0.1005 -0.1146 -0.1182 0.1690 0.0065 32 N1 2py -0.1385 0.5166 -0.8752 -0.1453 0.0290 -0.1110 -0.1983 -0.1873 0.1312 -0.0688 33 N1 2pz -0.0870 0.3524 -0.5915 -0.0917 0.0194 -0.0828 -0.0932 -0.1000 0.1049 0.0002 34 N1 2pz -0.0948 0.3840 -0.6471 -0.1333 0.0282 -0.0873 -0.1518 -0.1425 0.2013 -0.0555 35 N2 2py 0.0013 -0.0028 0.0051 0.0024 -0.0033 -0.0003 0.0044 -0.0042 -0.0060 -0.0037 36 N2 2py -0.0184 0.0362 -0.0660 -0.0142 0.0045 0.0041 -0.0100 -0.0063 0.0074 0.0168 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0130 0.0098 0.0076 0.0055 0.0036 0.0026 0.0022 0.0019 0.0019 0.0015 1 FE 2py 0.0001 0.0706 -0.0417 0.0517 0.0221 -0.1276 0.0060 -0.0040 -0.0009 0.0495 2 FE 2py 0.0011 0.6201 -0.3758 0.4930 0.2233 -1.4063 0.0557 -0.0406 -0.0100 0.6841 3 FE 2py -0.0006 -0.3872 0.3054 -0.4386 -0.2280 1.7369 -0.0691 0.0715 0.0123 -0.9819 4 FE 2py -0.0021 -0.8640 0.5084 -0.4840 0.5399 -0.5766 -0.5115 -0.4094 -0.0300 0.5906 5 FE 2py 0.0003 -0.1202 -0.2127 0.0159 -0.3676 -0.0675 0.0641 -0.0248 -0.0024 0.1058 6 FE 3d2- 0.0004 -0.3818 -0.0414 0.6677 0.1047 0.1793 0.0268 0.0137 0.0028 0.1018 7 FE 3d2- -0.0003 0.5949 0.2247 -1.4666 -0.0722 -0.5606 0.0197 -0.0028 -0.0041 -0.2344 8 FE 3d2- 0.0010 0.2392 -0.2729 0.0765 0.0070 0.3434 0.1336 0.0834 0.0158 0.6896 9 FE 3d1- -0.0011 -0.1304 -0.7290 -0.1166 -0.0126 0.1067 -0.0735 -0.0272 -0.0017 0.0249 10 FE 3d1- 0.0016 0.2378 1.4993 0.0551 0.3169 -0.4301 0.3463 0.1541 0.0118 0.0630 11 FE 3d1- -0.0008 0.0520 -0.0485 0.1093 -0.0893 0.3346 0.2396 0.1419 0.0218 0.5464 12 FE 4f3- -0.0203 0.0025 -0.0016 0.0022 0.0006 -0.0131 -0.0109 -0.0642 1.4109 -0.0154 13 FE 4f2- -0.0003 -0.0129 -0.0004 -0.0215 0.0160 -0.0934 0.3478 1.3034 0.0571 -0.2415 14 FE 4f1- 0.0000 0.0040 -0.0369 -0.0122 0.0278 -0.0689 1.2550 -0.4657 -0.0171 -0.3596 15 H2 1s 0.0016 0.1240 0.0454 0.2225 -0.0566 -0.3426 -0.3935 -0.1537 -0.0267 -1.1794 16 H2 1s 0.0008 0.1090 0.0379 0.1434 0.0304 -0.2965 -0.5409 -0.1298 -0.0209 -0.7144 17 O1 2py 0.5410 -0.1939 -0.0374 -0.2585 -0.0192 -0.0899 -0.0254 -0.0149 0.0049 0.0226 18 O1 2py -0.5103 0.2171 0.1050 0.4688 0.0329 0.2128 0.0926 0.0467 0.0028 -0.0462 19 O1 2py -0.3257 0.1553 0.1526 0.1826 0.1199 -0.0030 0.0208 0.0905 -0.0589 -0.3126 20 O23 1s 0.0032 1.0203 0.1884 0.2158 -0.5386 1.1568 -0.1275 -0.1624 -0.0036 0.4503 21 O23 1s 0.0006 0.1065 -0.0709 0.1733 -0.4748 1.1724 -0.3543 -0.4019 -0.0222 0.6799 22 O23 2px 0.9308 -0.0006 -0.1199 0.1983 0.0780 0.0632 0.1530 0.0678 0.0183 0.2158 23 O23 2px -0.8778 -0.1017 -0.1616 -0.2134 -0.1763 -0.1685 -0.5714 -0.2464 -0.0319 -0.7200 24 O23 2px -0.5645 0.0296 -0.1162 -0.0583 0.0021 0.1036 -0.1286 -0.0429 -0.1095 0.0826 25 O23 2py -0.5363 -0.3845 -0.2808 -0.1723 0.0968 -0.0700 0.2144 0.0892 0.0061 0.4188 26 O23 2py 0.5065 0.2528 -0.0715 0.5658 -0.2397 0.1335 -0.8051 -0.3338 -0.0411 -1.3388 27 O23 2py 0.3265 0.3655 0.1035 0.2680 0.2443 0.1707 -0.1810 0.0915 0.0677 -0.4879 28 N1 1s 0.0002 0.0747 -0.0636 -0.0072 0.3459 0.0639 -0.0266 -0.0079 -0.0020 -0.0997 29 N1 2px -0.0187 -0.0928 0.1563 -0.0857 -0.5544 -0.1639 0.0477 0.0181 0.0046 0.1407 30 N1 2px 0.0107 -0.0835 0.4527 -0.2998 0.9686 -0.0253 -0.1267 -0.0407 0.0575 -0.1492 31 N1 2py 0.0099 -0.2204 0.3275 -0.0629 -0.9656 -0.3057 0.0836 0.0113 0.0022 0.2984 32 N1 2py -0.0065 0.1650 0.6827 -0.4791 1.7257 0.0933 -0.1202 -0.0425 -0.0389 -0.2111 33 N1 2pz -0.0006 -0.1794 0.2796 -0.0385 -0.7686 -0.2111 0.1060 0.0207 0.0045 0.2864 34 N1 2pz 0.0003 0.0675 0.5342 -0.4392 1.4019 -0.0415 -0.0929 -0.1126 -0.0097 -0.0960 35 N2 2py -0.0107 -0.0298 0.0285 0.0427 -0.0031 -0.0111 0.0008 -0.0098 0.0005 0.0273 36 N2 2py 0.0068 0.1558 -0.0508 0.0207 0.0257 0.0678 0.0499 0.0096 0.0371 0.0219 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0042 -0.0006 -0.0004 -0.0007 -0.0059 0.0002 0.0050 -0.0042 -0.0174 -0.0010 2 FE 2py -0.1340 -0.0877 -0.0587 -0.0171 -0.1455 -0.0050 -0.1657 -0.1607 0.1369 0.0137 3 FE 2py 0.2445 0.2074 0.0514 0.0348 0.2979 0.0079 0.2894 0.3764 -0.2992 -0.0256 4 FE 2py -2.1155 -1.5040 0.7009 -0.0001 -0.0715 -0.0013 -0.3284 -1.2970 0.4317 0.4685 5 FE 2py 0.1370 -0.1306 -0.1367 0.0122 0.0689 -0.0141 -0.5230 -1.0943 -0.7555 -0.8126 6 FE 3d2- -0.0816 0.0067 0.1468 0.0065 0.0388 -0.0008 -0.0168 -0.1422 -0.1082 -0.0112 7 FE 3d2- 0.5621 0.0829 -0.6794 -0.0398 -0.2643 -0.0010 -0.0442 0.6532 0.6046 0.0726 8 FE 3d2- -0.3775 0.7538 1.7764 0.0870 0.5645 0.0181 0.7607 -2.1301 -3.5342 -0.3677 9 FE 3d1- -0.3340 -0.0274 0.0223 0.0079 0.0683 0.0035 0.0904 0.0708 0.0305 -0.0370 10 FE 3d1- 1.5558 0.3095 -0.2732 -0.0611 -0.5044 -0.0173 -0.4351 -0.2798 -0.0743 0.2020 11 FE 3d1- -0.7649 0.9772 -0.9110 0.1285 1.1140 -0.0124 -0.1557 2.3856 0.4819 0.0166 12 FE 4f3- -0.0039 -0.0041 -0.0007 0.0088 -0.0020 -0.0607 0.0024 -0.0023 0.0008 -0.0006 13 FE 4f2- -0.2725 -0.1874 0.0099 -0.0021 -0.0158 0.0008 0.0029 -0.0769 0.0217 -0.0186 14 FE 4f1- -0.2132 -0.1242 0.1139 0.0035 0.0231 0.0007 0.0203 -0.0179 0.0267 0.0274 15 H2 1s -0.7625 0.8844 -0.1984 0.0117 0.0863 -0.0039 -0.0016 -0.2047 -0.6407 -0.6041 16 H2 1s 0.1277 -2.2886 1.1824 0.2125 1.7506 0.0401 0.9122 1.0719 0.4751 2.5750 17 O1 2py -0.0278 0.0878 0.2755 0.1607 -0.1286 -0.1666 0.2543 -0.0427 0.1101 -0.0343 18 O1 2py 0.1333 -0.1176 -0.7738 -0.3876 0.3598 0.4501 -0.7423 0.2988 -0.2376 0.1527 19 O1 2py 0.3133 0.3936 -0.2619 0.7791 -0.2942 -1.2266 0.8265 1.6669 1.9273 0.1528 20 O23 1s -1.4891 -0.6854 0.2252 -0.1375 -1.1487 0.0017 -0.1439 -1.0159 1.1371 -0.0493 21 O23 1s -2.5013 -1.4314 0.2678 -0.3293 -2.7380 -0.0016 -0.5124 -2.5216 2.6077 -0.4813 22 O23 2px 0.2046 0.1934 -0.3926 0.2833 -0.1720 -0.3148 -0.3110 0.0215 -0.0124 0.0620 23 O23 2px -1.0349 -0.6999 1.2734 -0.6719 0.5686 0.8621 1.0118 -0.3469 -0.1004 -0.1805 24 O23 2px -0.5200 -0.1267 0.6646 1.4888 0.3804 -2.1782 -0.1505 -1.0287 -1.8027 1.4442 25 O23 2py 0.2987 0.5185 -0.1133 -0.2292 -0.4307 0.1707 -0.0753 -0.0458 0.1959 0.0388 26 O23 2py -1.5256 -1.4665 0.6215 0.6040 1.3993 -0.4559 0.3905 -0.0106 -0.6407 -0.0070 27 O23 2py -0.2758 0.6080 0.6969 -0.7488 0.6578 1.2834 1.0773 1.5750 0.7082 2.8051 28 N1 1s 0.0553 0.0002 -0.0396 -0.0028 -0.0193 0.0000 0.0091 0.0172 -0.1227 1.0536 29 N1 2px -0.0321 0.2639 0.4637 0.8499 0.2207 0.6875 -0.6272 -0.0239 0.1775 -0.4690 30 N1 2px -0.2141 -0.2499 -0.3272 0.4609 -0.0311 0.7854 -0.9180 0.7963 1.2661 0.9405 31 N1 2py -0.1640 0.0185 0.3008 -0.5010 -0.2939 -0.4225 -0.1788 0.5297 -0.6220 -0.1162 32 N1 2py 0.1145 -0.4143 0.0746 -0.3672 -0.8238 -0.4836 -0.2772 0.3001 0.1511 0.5037 33 N1 2pz -0.0470 0.2142 -0.5447 0.0646 0.6102 0.0296 0.6867 -0.5943 0.2546 0.7708 34 N1 2pz 0.0757 -0.3469 -0.1062 -0.0381 -0.2513 0.0364 0.8272 -1.0683 0.3249 -0.8206 35 N2 2py -0.0533 -0.2166 -0.2585 0.4020 -0.5102 0.4262 0.4194 0.2904 -0.4654 0.3495 36 N2 2py 0.2439 0.0154 0.3170 0.2083 -0.4827 0.4908 0.6100 -0.5331 -1.0238 -0.5650 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0743 -0.0010 0.0604 0.1083 1.7287 0.3269 2 FE 2py -0.0204 -0.0004 0.0092 0.0217 1.1778 0.2364 3 FE 2py 0.1127 0.0000 0.0614 0.1000 -0.6817 -0.1563 4 FE 2py -0.4374 -0.0108 0.4061 -0.5813 0.0002 1.4557 5 FE 2py -0.2510 0.0027 -0.3238 -0.2899 0.7830 -3.7357 6 FE 3d2- -0.0365 0.0000 -0.0005 0.0025 -0.0007 0.0007 7 FE 3d2- 0.1959 0.0011 -0.0481 -0.0304 0.0266 -0.0150 8 FE 3d2- 0.0748 -0.0168 1.2790 1.0694 -0.4375 1.0004 9 FE 3d1- -0.0148 -0.0002 0.0056 -0.0035 -0.0044 -0.0067 10 FE 3d1- 0.1150 0.0016 -0.0622 0.0411 0.0501 0.0191 11 FE 3d1- -0.6512 0.0007 0.1064 0.1489 -0.1175 0.4297 12 FE 4f3- 0.0004 0.0374 -0.0002 -0.0006 0.0000 -0.0002 13 FE 4f2- 0.0175 0.0001 -0.0123 -0.0041 -0.0020 0.0068 14 FE 4f1- -0.0187 0.0001 0.0001 0.0028 -0.0049 0.0036 15 H2 1s -0.3331 0.0121 -0.6346 0.2426 -0.0302 -0.0584 16 H2 1s 1.3649 -0.0656 3.6234 -1.1405 -0.5027 1.4836 17 O1 2py 0.0094 -0.0087 -0.0163 -0.0117 -0.0049 0.0274 18 O1 2py -0.0818 -0.0157 0.0471 0.0624 0.0296 -0.1954 19 O1 2py 0.2904 0.4011 -0.2589 -0.4994 -0.1806 0.9886 20 O23 1s -0.0144 0.0038 -0.4243 -0.3403 0.1229 -0.2299 21 O23 1s -0.2044 0.0211 -1.7288 -0.8958 0.5161 -0.8489 22 O23 2px -0.0032 -0.0148 -0.0004 0.0169 0.0332 -0.0272 23 O23 2px 0.0663 -0.0314 0.1584 -0.1569 -0.1342 0.2603 24 O23 2px 0.4201 0.6494 2.4038 0.1481 -0.4632 1.5323 25 O23 2py 0.0131 0.0093 -0.0326 0.0056 0.0477 0.0076 26 O23 2py -0.0485 0.0085 0.3708 -0.1475 -0.1732 0.0591 27 O23 2py 1.3086 -0.4589 3.6047 -0.7317 -1.1655 4.6370 28 N1 1s 1.3518 0.0188 -1.1952 -0.1520 0.0242 -0.2736 29 N1 2px 0.6772 1.0107 0.0368 0.1182 -0.0333 0.0497 30 N1 2px -0.9464 -1.7735 -0.2974 -0.4941 0.1597 -0.0208 31 N1 2py 0.1881 -0.5840 -0.1594 -0.7711 0.0767 -0.1010 32 N1 2py -0.0656 1.0304 0.1187 1.6854 -0.3357 1.1190 33 N1 2pz -0.4232 0.0051 -0.2016 0.7286 0.0370 -0.2149 34 N1 2pz 0.9404 -0.0101 0.3525 -1.5270 -0.1687 1.2118 35 N2 2py -0.4928 0.5825 -0.0828 -0.4937 0.0677 -0.0941 36 N2 2py 0.7876 -1.0244 0.2659 1.2825 -0.3073 0.5792 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9901 1.9896 1.9857 1.9851 1.9754 1.9716 1.2366 1.0470 0.9806 1 FE 1s -0.5929 -0.0702 0.0002 -0.1377 0.0029 -0.1049 0.0019 0.0057 0.0004 -0.0001 2 FE 1s -1.0481 -0.1303 0.0003 -0.2672 0.0056 -0.2103 0.0039 0.0093 0.0009 -0.0002 3 FE 1s -0.6835 -0.1060 0.0001 -0.2099 0.0044 -0.1795 0.0032 0.0326 0.0003 -0.0004 4 FE 1s -0.0343 -0.0918 0.0001 -0.1531 0.0020 0.5204 -0.0092 -0.1803 -0.0021 0.0011 5 FE 1s -0.0389 0.4328 0.0004 0.7378 -0.0088 -0.8927 0.0221 0.1181 0.0021 -0.0017 6 FE 1s 0.0165 -0.0455 0.0000 -0.1155 0.0024 0.0108 0.0001 -0.0112 0.0000 -0.0001 7 FE 2px 0.0000 0.0004 -0.1297 -0.0018 -0.0882 -0.0008 -0.0293 0.0000 0.0009 0.0022 8 FE 2px -0.0002 0.0024 -0.8561 -0.0121 -0.5911 -0.0057 -0.2019 0.0001 0.0066 0.0162 9 FE 2px -0.0001 0.0013 -0.4416 -0.0068 -0.3266 -0.0023 -0.0778 0.0000 -0.0087 -0.0056 10 FE 2px 0.0000 0.0001 -0.0250 -0.0014 0.0030 0.0052 0.2113 -0.0005 -0.0470 -0.0722 11 FE 2px 0.0000 0.0012 -0.2026 0.0068 0.3826 -0.0008 -0.0707 -0.0001 0.0645 0.0759 12 FE 2pz -0.0033 0.1385 0.0006 -0.0741 0.0012 0.0228 -0.0005 0.0016 0.0000 0.0000 13 FE 2pz -0.0213 0.9160 0.0041 -0.4970 0.0082 0.1565 -0.0031 0.0106 -0.0001 0.0000 14 FE 2pz -0.0042 0.4581 0.0020 -0.3186 0.0053 0.0923 -0.0019 -0.0049 0.0001 0.0001 15 FE 2pz -0.0639 0.2719 0.0002 0.6009 -0.0128 -0.3426 0.0058 0.1533 0.0001 -0.0010 16 FE 2pz -0.0393 0.0636 0.0000 0.1941 -0.0050 0.1022 -0.0030 0.0062 -0.0005 0.0002 17 FE 3d0 0.0054 0.0214 0.0005 0.0138 -0.0013 -0.1067 0.0047 -1.2525 0.0025 0.0078 18 FE 3d0 0.0017 0.0054 0.0003 -0.0152 -0.0001 -0.0384 0.0019 -0.4101 0.0005 0.0020 19 FE 3d0 0.0549 -0.2240 -0.0002 -0.4908 0.0094 0.2528 -0.0049 -0.0915 -0.0004 0.0003 20 FE 3d1+ -0.0001 -0.0001 -0.0291 0.0009 0.0687 -0.0014 -0.0966 -0.0049 -1.2140 -0.3771 21 FE 3d1+ -0.0003 -0.0001 -0.0455 0.0010 0.0931 -0.0017 -0.0745 -0.0014 -0.3390 -0.0732 22 FE 3d1+ 0.0002 0.0009 -0.1881 0.0067 0.3636 -0.0033 -0.1535 0.0006 0.1267 0.1431 23 FE 3d2+ 0.0000 0.0000 0.0077 -0.0010 -0.0390 0.0009 0.1297 0.0071 -0.3475 1.2156 24 FE 3d2+ -0.0001 -0.0002 0.0246 -0.0015 -0.0609 0.0008 0.0831 0.0021 -0.1217 0.3126 25 FE 3d2+ 0.0001 0.0001 -0.0244 0.0001 0.0394 0.0007 0.0484 -0.0002 -0.0052 -0.0267 26 FE 4f0 0.0001 0.0006 -0.0006 -0.0011 0.0010 0.0037 -0.0004 -0.0009 0.0002 0.0001 27 FE 4f1+ 0.0001 -0.0006 0.0019 -0.0004 0.0013 0.0000 -0.0007 0.0000 -0.0002 0.0001 28 FE 4f2+ -0.0001 0.0004 0.0011 0.0008 -0.0011 -0.0001 -0.0025 0.0001 0.0001 0.0010 29 FE 4f3+ 0.0000 -0.0006 -0.0001 -0.0006 -0.0001 0.0035 -0.0001 -0.0007 0.0000 0.0000 30 O1 2pz -0.0199 -0.0285 -0.0779 0.0092 0.0383 0.3292 0.4507 -0.0540 -0.0323 -0.1017 31 O1 2pz -0.0156 -0.0232 -0.0816 0.0083 0.0634 0.2686 0.3635 -0.0458 -0.0307 -0.0935 32 O1 2pz 0.0330 -0.1510 0.0825 -0.3087 -0.1650 0.2038 0.0895 -0.0471 -0.0463 -0.0524 33 O23 2pz -0.0395 -0.0576 0.0769 0.0174 -0.0404 0.6303 -0.4695 -0.1088 0.0325 0.1041 34 O23 2pz -0.0310 -0.0469 0.0807 0.0137 -0.0652 0.5145 -0.3788 -0.0918 0.0311 0.0955 35 O23 2pz 0.0663 -0.3007 -0.0829 -0.6091 0.1812 0.4036 -0.1034 -0.0943 0.0461 0.0537 36 N1 1s -0.0214 0.0646 -0.0536 0.1371 0.0956 -0.0228 -0.0229 0.0081 0.0128 0.0157 37 N1 2px 0.0469 -0.1547 0.1249 -0.3381 -0.2303 0.0593 0.0645 -0.0158 -0.0459 -0.0409 38 N1 2px 0.0466 -0.1580 0.2489 -0.3447 -0.4521 0.0833 0.0666 -0.0280 -0.0925 -0.1122 39 N1 2py 0.0812 -0.2679 0.2297 -0.5854 -0.4176 0.1023 0.0892 -0.0274 -0.0565 -0.0824 40 N1 2py 0.0808 -0.2721 0.2081 -0.5893 -0.3814 0.1438 0.1076 -0.0482 -0.0829 -0.0995 41 N1 2pz 0.0657 -0.2133 0.1882 -0.4692 -0.3428 0.0705 0.0752 -0.0379 -0.0556 -0.0615 42 N1 2pz 0.0743 -0.2503 0.2241 -0.5348 -0.4117 0.1280 0.1058 -0.0261 -0.0915 -0.1092 43 N2 1s -0.0107 0.0318 0.0536 0.0658 -0.0994 -0.0108 0.0238 0.0041 -0.0130 -0.0158 44 N2 2px -0.0469 0.1523 0.2617 0.3246 -0.4958 -0.0564 0.1138 0.0160 -0.0725 -0.0923 45 N2 2px -0.0466 0.1544 0.3048 0.3253 -0.5747 -0.0799 0.1322 0.0275 -0.1182 -0.1429 46 N2 2pz 0.0328 -0.1049 -0.1884 -0.2249 0.3559 0.0334 -0.0777 -0.0191 0.0560 0.0618 47 N2 2pz 0.0372 -0.1230 -0.2241 -0.2554 0.4259 0.0610 -0.1104 -0.0127 0.0919 0.1096 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0231 0.0174 0.0116 0.0071 0.0070 0.0055 0.0050 0.0047 0.0035 0.0034 1 FE 1s 0.2085 -0.0027 -0.1333 -0.0021 -0.0001 -0.0141 0.3951 -0.0055 0.0072 0.1369 2 FE 1s 0.5713 -0.0078 -0.3823 -0.0072 -0.0003 -0.0845 1.3979 -0.0200 0.0268 0.5120 3 FE 1s 0.1541 -0.0003 -0.1087 0.0031 0.0001 0.1733 -0.5011 0.0094 -0.0110 -0.2123 4 FE 1s -1.9208 0.0217 1.8422 0.0136 0.0003 -0.4742 -3.8634 0.0410 -0.1130 -2.1199 5 FE 1s 3.5392 -0.0258 -4.4509 -0.0181 0.0056 -4.9289 -3.3428 0.0354 0.3750 6.5306 6 FE 1s 0.0729 0.0003 -0.1304 -0.0004 0.0011 -0.4132 -0.5017 0.0050 0.0087 0.1292 7 FE 2px -0.0004 -0.0448 0.0000 0.0472 -0.0318 -0.0008 -0.0012 -0.1110 0.0551 -0.0032 8 FE 2px -0.0035 -0.3710 0.0001 0.4330 -0.2885 -0.0075 -0.0108 -1.0833 0.5695 -0.0336 9 FE 2px 0.0008 0.1181 -0.0003 -0.3201 0.2335 0.0063 0.0099 1.0362 -0.6357 0.0382 10 FE 2px 0.0109 0.9775 0.0022 -0.9723 0.9124 0.0157 0.0177 1.2648 -1.2215 0.0615 11 FE 2px -0.0010 -0.0239 -0.0010 -0.1707 -0.2051 0.0017 0.0077 0.6512 0.3136 -0.0192 12 FE 2pz -0.0040 0.0000 -0.0639 -0.0002 0.0003 -0.0910 -0.0790 0.0012 0.0010 0.0271 13 FE 2pz -0.0365 0.0003 -0.5450 -0.0017 0.0032 -0.8667 -0.7616 0.0125 0.0099 0.2875 14 FE 2pz -0.0414 0.0004 0.3723 0.0014 -0.0024 0.6918 0.7059 -0.0122 -0.0106 -0.3301 15 FE 2pz 0.4794 -0.0054 0.7078 0.0013 -0.0060 2.6140 2.7508 -0.0315 -0.0846 -1.3076 16 FE 2pz -0.6214 0.0036 0.8953 0.0036 -0.0026 1.3867 1.1396 -0.0117 -0.0663 -1.1057 17 FE 3d0 -0.1952 0.0019 -0.5716 0.0018 -0.0016 0.6308 -0.0700 -0.0027 0.0010 0.0202 18 FE 3d0 0.1641 -0.0016 1.0741 -0.0044 0.0045 -1.7000 0.0692 0.0077 -0.0017 -0.0527 19 FE 3d0 -0.5806 0.0068 0.5194 0.0033 0.0017 -0.3957 -0.8574 0.0074 -0.0104 -0.2642 20 FE 3d1+ -0.0008 -0.0222 -0.0010 -0.4103 -0.7044 -0.0009 0.0006 0.0642 -0.1405 0.0058 21 FE 3d1+ 0.0022 0.0689 0.0018 0.7834 1.5315 0.0008 -0.0044 -0.4572 0.2543 -0.0091 22 FE 3d1+ -0.0037 -0.3889 -0.0027 0.4168 -0.4203 -0.0043 -0.0022 -0.0579 0.2774 -0.0176 23 FE 3d2+ -0.0022 -0.1523 0.0018 -0.6494 0.2898 0.0013 -0.0061 -0.3443 0.1246 -0.0067 24 FE 3d2+ 0.0021 0.1052 -0.0035 1.1374 -0.6779 -0.0017 0.0147 0.9318 -0.2288 0.0121 25 FE 3d2+ 0.0049 0.2185 0.0004 0.0624 0.1052 0.0016 0.0022 0.1428 -0.0661 0.0013 26 FE 4f0 -0.0059 -0.0006 0.0173 -0.0001 0.0010 -0.0638 0.0349 -0.0028 0.0026 -0.0234 27 FE 4f1+ -0.0004 -0.0126 -0.0001 0.0172 0.0019 -0.0013 -0.0010 -0.0036 0.0330 -0.0028 28 FE 4f2+ -0.0001 -0.0007 0.0010 -0.0068 0.0081 0.0034 0.0020 0.0242 -0.0186 -0.0001 29 FE 4f3+ -0.0033 0.0009 0.0015 -0.0016 0.0012 -0.0183 0.0450 0.0049 -0.0038 -0.0101 30 O1 2pz 0.4338 -0.6927 0.0988 -0.0068 0.1970 0.2103 -0.2536 0.2768 -0.0307 -0.0060 31 O1 2pz -0.1416 0.3945 -0.1004 0.0555 -0.0280 -0.2773 0.5392 -0.6866 0.1961 0.0408 32 O1 2pz -0.5224 0.1376 0.4032 0.1757 -0.0496 0.1436 0.3520 -0.7754 0.2051 -0.6308 33 O23 2pz 0.8892 0.6772 0.1970 0.0095 -0.2011 0.4142 -0.5160 -0.2701 0.0286 -0.0181 34 O23 2pz -0.2926 -0.3866 -0.2009 -0.0611 0.0329 -0.5421 1.1022 0.6714 -0.1874 0.1115 35 O23 2pz -1.0522 -0.1269 0.8027 -0.1731 0.0526 0.2985 0.7340 0.7640 -0.3060 -1.2322 36 N1 1s 0.0840 -0.0322 -0.1313 0.0322 -0.0146 -0.0930 0.0002 -0.0933 -0.2126 -0.2662 37 N1 2px -0.1843 0.1139 0.2301 0.0038 0.1096 0.1766 -0.0313 0.1604 0.3513 0.3942 38 N1 2px -0.2273 0.0153 0.2848 -0.0750 0.3903 0.1446 -0.0260 -0.2818 -0.6151 -0.9479 39 N1 2py -0.3204 0.1007 0.3981 -0.1798 0.1216 0.3056 -0.0551 0.2231 0.5854 0.6831 40 N1 2py -0.3891 0.1763 0.4925 0.0141 0.4467 0.2501 -0.0445 -0.3762 -0.9744 -1.6477 41 N1 2pz -0.2277 0.0925 0.4288 -0.0620 0.1251 0.1658 -0.0392 0.2149 0.4780 0.5941 42 N1 2pz -0.3145 0.1659 0.2466 -0.1029 0.4727 0.1159 0.1366 -0.2819 -0.8732 -1.3581 43 N2 1s 0.0425 0.0308 -0.0660 -0.0327 0.0161 -0.0460 0.0012 0.0936 0.1903 -0.1495 44 N2 2px 0.1871 0.1384 -0.2307 -0.1562 0.1656 -0.1739 0.0345 0.2740 0.6155 -0.4462 45 N2 2px 0.2288 0.1534 -0.2812 -0.0300 0.5797 -0.1422 0.0195 -0.4670 -0.9895 1.0366 46 N2 2pz -0.1153 -0.0887 0.2152 0.0632 -0.1286 0.0810 -0.0221 -0.2148 -0.4277 0.3331 47 N2 2pz -0.1597 -0.1625 0.1212 0.1035 -0.4700 0.0549 0.0716 0.2810 0.7560 -0.7445 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0020 0.0019 0.0019 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s -0.1701 0.0078 0.4114 0.0037 -0.0782 -0.0007 0.7003 -0.0085 -0.0474 -0.0004 2 FE 1s -0.7009 0.0340 1.7929 0.0147 -0.3605 -0.0030 3.5130 -0.0423 -0.2377 -0.0025 3 FE 1s 0.5216 -0.0320 -1.6550 -0.0074 0.4088 0.0027 -4.4257 0.0298 0.1584 0.0036 4 FE 1s 0.7214 0.0123 0.4447 -0.0203 -0.4349 0.0023 7.6266 -0.2367 -1.4366 -0.0114 5 FE 1s 4.6755 -0.1090 -5.7828 -0.2118 -0.4441 -0.0043 9.8284 0.3197 2.0241 -0.0041 6 FE 1s 0.4126 -0.0052 -0.3579 -0.0106 -0.0301 0.0002 1.0979 -0.1366 -0.8610 -0.0040 7 FE 2px 0.0000 -0.0088 0.0009 -0.0226 0.0030 -0.0868 -0.0002 -0.0099 0.0016 -0.0029 8 FE 2px 0.0011 -0.1039 0.0088 -0.2609 0.0350 -1.1314 -0.0010 -0.1261 0.0203 -0.1205 9 FE 2px -0.0028 0.1501 -0.0127 0.3809 -0.0486 1.6518 0.0014 0.3293 -0.0528 0.2264 10 FE 2px 0.0170 -0.3739 0.0255 -0.8874 0.0979 -3.5004 -0.0027 -2.8214 0.4498 -0.9692 11 FE 2px 0.0019 -0.0371 0.0014 -0.0295 -0.0011 -0.4855 -0.0001 0.0659 -0.0102 -0.3373 12 FE 2pz -0.0612 0.0010 0.0769 0.0022 0.0049 -0.0003 -0.0336 0.0000 -0.0001 0.0000 13 FE 2pz -0.6823 0.0135 0.9420 0.0258 0.0482 -0.0027 -0.5674 0.0126 0.0817 0.0011 14 FE 2pz 0.9647 -0.0195 -1.3276 -0.0403 -0.0907 0.0036 1.0917 -0.0134 -0.0882 -0.0022 15 FE 2pz -2.8125 0.0513 3.2365 0.1414 0.5603 -0.0044 -7.1568 -0.0415 -0.2205 0.0125 16 FE 2pz -1.2799 0.0241 1.3952 0.0510 0.1433 0.0001 -3.0372 0.0868 0.5533 0.0066 17 FE 3d0 -0.0314 0.0033 0.1394 0.0082 0.0305 0.0000 -0.1969 -0.0311 -0.1932 -0.0004 18 FE 3d0 0.2286 -0.0123 -0.5673 -0.0332 -0.1346 0.0005 1.0583 0.1271 0.7929 0.0011 19 FE 3d0 0.6350 0.0005 -0.2618 -0.0063 -0.0759 0.0025 1.3712 -0.4813 -3.0301 -0.0119 20 FE 3d1+ 0.0017 0.0115 0.0008 -0.0369 0.0030 -0.1688 -0.0002 -0.0329 0.0046 0.1840 21 FE 3d1+ -0.0051 -0.0138 -0.0041 0.1493 -0.0126 0.6799 0.0003 0.2266 -0.0328 -0.7068 22 FE 3d1+ 0.0012 0.3022 -0.0094 0.2989 -0.0523 0.2416 0.0022 2.4224 -0.3940 3.4284 23 FE 3d2+ -0.0018 0.0120 -0.0015 0.0195 -0.0009 0.1483 -0.0002 -0.0331 0.0051 0.1758 24 FE 3d2+ 0.0050 -0.0446 0.0049 -0.0751 0.0051 -0.5296 0.0004 0.0310 -0.0048 -0.6657 25 FE 3d2+ 0.0002 -0.0259 0.0012 -0.1167 0.0094 -0.1245 -0.0014 -1.0015 0.1517 2.5397 26 FE 4f0 1.1825 0.0231 0.7433 0.0163 -0.0868 0.0039 -0.1784 0.0080 0.0703 0.0005 27 FE 4f1+ -0.0090 1.3929 -0.0229 -0.2118 0.0170 -0.0321 -0.0003 -0.0793 0.0124 -0.0561 28 FE 4f2+ 0.0067 -0.1891 0.0446 -1.3513 0.1654 0.2767 0.0031 0.1605 -0.0255 -0.0042 29 FE 4f3+ 0.0659 0.0110 0.0692 0.1712 1.3905 -0.0055 0.1167 0.0191 0.0937 0.0011 30 O1 2pz -0.0274 -0.0320 0.0773 -0.0454 0.0028 -0.1227 0.0137 -0.2807 0.2368 0.0230 31 O1 2pz 0.0008 0.1033 -0.1209 0.2140 0.0211 0.6425 -0.4004 0.9867 -0.6943 0.0021 32 O1 2pz -0.2416 -0.0091 0.2982 0.0665 -0.0355 0.9423 -0.7120 -0.4696 -0.3691 -0.8624 33 O23 2pz -0.0570 0.0371 0.1500 0.0520 -0.0110 0.1218 0.0277 0.3741 0.3285 -0.0233 34 O23 2pz 0.0123 -0.1120 -0.2211 -0.2126 0.1146 -0.6411 -0.8029 -1.2456 -0.8853 -0.0006 35 O23 2pz -0.4675 0.0313 0.5973 -0.0465 -0.0805 -0.9387 -1.4223 0.2769 -0.9313 0.8520 36 N1 1s 0.0220 -0.0011 -0.0283 -0.0012 -0.0097 0.0260 0.0618 -0.0037 -0.0038 0.0057 37 N1 2px -0.0438 -0.0116 0.0870 -0.0298 0.0048 -0.1421 -0.0013 -0.5827 0.3734 0.4216 38 N1 2px -0.2240 -0.0243 0.3990 -0.0128 0.0070 0.0614 -0.0070 -0.7189 -0.3475 -0.9939 39 N1 2py -0.0754 -0.0020 0.1487 0.0036 0.0011 -0.0942 -0.0023 0.4279 0.4117 -0.4994 40 N1 2py -0.3812 0.0121 0.6935 -0.0283 -0.0055 -0.1791 -0.0141 -0.3746 -0.7556 0.7146 41 N1 2pz -0.0964 0.0031 0.1612 0.0034 0.0136 -0.0916 -0.1296 0.2559 -0.5422 0.3839 42 N1 2pz -0.4011 -0.0227 0.4479 -0.0933 -0.0169 -0.2705 -0.0536 -0.2903 0.3992 -0.4711 43 N2 1s 0.0114 0.0010 -0.0131 -0.0001 -0.0055 -0.0254 0.0308 0.0025 -0.0023 -0.0065 44 N2 2px 0.0426 -0.0126 -0.0832 -0.0183 -0.0001 -0.1501 0.0009 -0.0480 -0.2689 -0.2249 45 N2 2px 0.2256 -0.0211 -0.4006 -0.0673 0.0096 -0.1277 0.0069 -0.4619 0.5430 0.1262 46 N2 2pz -0.0476 0.0011 0.0792 0.0049 0.0080 0.0894 -0.0655 -0.3687 -0.1892 -0.3852 47 N2 2pz -0.2051 0.0329 0.2215 0.1083 -0.0291 0.2721 -0.0271 0.3751 0.1148 0.4691 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0010 -0.0010 -0.0863 -0.0024 -0.1289 0.0077 0.0000 -0.0144 0.0000 -0.0083 2 FE 1s 0.0062 -0.0062 -0.5611 -0.0161 -0.9558 0.0907 0.0019 0.2547 -0.0007 0.0457 3 FE 1s -0.0101 0.0107 1.0254 0.0276 1.4533 -0.0002 -0.0038 -0.4924 0.0014 -0.1116 4 FE 1s 0.0237 -0.0253 -1.7957 -0.0464 -4.3075 -1.5192 0.0098 1.5516 -0.0039 -1.0750 5 FE 1s -0.1206 0.1110 6.6523 0.2560 36.5126 -4.9348 -0.0612 -12.6788 0.0225 3.9154 6 FE 1s -0.0001 -0.0019 -0.1305 0.0073 1.4448 -1.7199 -0.0016 -0.5719 0.0012 0.5448 7 FE 2px -0.0126 0.0017 -0.0005 0.0168 -0.0003 0.0001 -0.0202 0.0003 0.0509 -0.0013 8 FE 2px 0.3586 0.0749 0.0055 -0.2057 0.0008 0.0000 0.0258 -0.0001 0.0055 -0.0005 9 FE 2px -0.6785 -0.1965 -0.0113 0.4744 -0.0022 0.0007 -0.0980 0.0008 0.0521 -0.0004 10 FE 2px 3.0759 1.2780 0.0563 -2.7935 0.0145 -0.0090 0.9737 -0.0078 -0.3008 0.0026 11 FE 2px 1.7552 -0.2491 0.0337 -0.9534 0.0076 -0.0031 -0.6241 0.0003 -0.6964 0.0024 12 FE 2pz 0.0001 0.0000 -0.0058 0.0000 0.0396 -0.0608 0.0002 -0.0209 0.0000 0.1004 13 FE 2pz 0.0000 0.0012 0.1272 0.0009 -0.1746 0.1868 -0.0002 -0.0206 0.0001 0.0218 14 FE 2pz 0.0009 -0.0030 -0.3429 -0.0039 0.3636 -0.5001 0.0007 0.0364 -0.0002 0.0762 15 FE 2pz -0.0198 0.0304 3.1928 0.0480 -1.1179 5.7427 -0.0065 -0.3636 -0.0006 0.5211 16 FE 2pz 0.0197 -0.0146 -0.7228 -0.0495 -8.1222 3.4844 0.0088 2.5397 -0.0048 -1.3368 17 FE 3d0 0.0005 -0.0003 0.0178 0.0008 -0.0576 -0.0923 -0.0001 -0.0163 0.0000 -0.0087 18 FE 3d0 -0.0010 0.0001 -0.2565 -0.0069 0.3563 0.3809 0.0007 0.0608 -0.0004 0.1238 19 FE 3d0 0.0248 -0.0299 -1.0391 -0.0126 -5.3828 -6.9876 0.0080 1.6737 0.0000 -3.9548 20 FE 3d1+ -0.1005 -0.0293 0.0003 -0.0524 0.0001 -0.0005 -0.0253 0.0001 -0.0079 0.0001 21 FE 3d1+ 0.4865 0.1049 -0.0037 0.3702 -0.0006 0.0025 0.1200 -0.0006 0.1269 -0.0006 22 FE 3d1+ -1.9817 -3.5675 0.0346 -0.6310 0.0028 -0.0015 -1.0154 0.0065 -1.8908 -0.0066 23 FE 3d2+ 0.1000 -0.0852 0.0028 -0.0764 0.0007 -0.0001 0.0189 -0.0001 0.0023 -0.0002 24 FE 3d2+ -0.4450 0.4659 -0.0136 0.3667 -0.0030 0.0004 -0.0999 0.0006 0.0291 0.0010 25 FE 3d2+ 0.9741 -2.2115 0.0945 -3.7498 0.0193 -0.0115 0.5379 -0.0063 -2.5398 -0.0035 26 FE 4f0 0.0011 0.0005 -0.0245 -0.0011 0.0029 0.0402 0.0010 -0.0052 0.0010 0.0075 27 FE 4f1+ 0.0165 0.0332 0.0008 -0.0257 0.0007 0.0000 0.0183 -0.0007 -0.0187 -0.0004 28 FE 4f2+ 0.0170 -0.0623 -0.0012 0.0584 0.0000 -0.0011 -0.0175 0.0006 -0.0124 0.0004 29 FE 4f3+ -0.0010 -0.0019 -0.0651 -0.0017 0.0029 -0.0277 -0.0004 0.0009 -0.0014 -0.0139 30 O1 2pz -0.2007 0.1669 -0.2013 -0.1605 -0.0739 -0.0454 0.0214 0.0207 -0.0350 0.0235 31 O1 2pz 0.4658 -0.6475 0.7661 0.7074 0.3104 0.1665 -0.1320 -0.1404 0.1955 -0.1945 32 O1 2pz -2.2609 1.8721 -1.8625 1.2805 -4.4234 -2.1355 -0.1053 1.5768 0.6864 -0.7921 33 O23 2pz 0.2055 -0.1717 -0.4019 0.1472 -0.1483 -0.0879 -0.0206 0.0420 0.0348 0.0464 34 O23 2pz -0.4821 0.6661 1.5384 -0.6554 0.6239 0.3216 0.1272 -0.2847 -0.1941 -0.3839 35 O23 2pz 2.3273 -1.9466 -3.5506 -1.4106 -8.8116 -4.2767 0.1336 3.1484 -0.6929 -1.6061 36 N1 1s -0.0732 -0.0364 0.0179 0.0667 0.3775 -0.2344 1.1665 1.5851 0.1120 0.1004 37 N1 2px 0.1538 -0.4740 0.3303 1.1365 -0.0236 -0.0916 -0.0546 0.1047 -0.8452 0.2566 38 N1 2px 0.8506 0.6655 0.0924 1.6090 -1.1605 -0.5039 0.3342 0.1954 2.6603 -0.9330 39 N1 2py -0.3262 -0.2884 0.6211 -0.6084 -0.0369 -0.1634 0.0938 0.1828 0.7270 0.4338 40 N1 2py -0.2276 -0.9180 0.2553 -1.5789 -1.9935 -0.8868 0.1123 0.3341 -2.1440 -1.5960 41 N1 2pz 0.1337 0.5642 -0.7462 0.0249 0.4985 0.4226 0.2366 0.1820 -0.3430 -0.8308 42 N1 2pz 0.2833 1.1564 -1.2017 0.2340 -0.1374 1.4095 -0.0519 0.0520 1.0224 3.0046 43 N2 1s 0.0725 0.0373 0.0107 -0.0636 0.1893 -0.1184 -1.1516 0.8032 -0.1136 0.0505 44 N2 2px -0.1986 -0.4964 -0.3478 0.0226 0.0222 0.0949 0.0513 -0.1061 0.2064 -0.2470 45 N2 2px 0.2218 -0.4560 -0.1114 -0.5672 1.1578 0.5072 0.2636 -0.1953 -0.5247 0.9128 46 N2 2pz -0.1277 -0.5737 -0.3675 -0.0450 0.2508 0.2122 -0.2369 0.0931 0.3429 -0.4095 47 N2 2pz -0.2726 -1.1665 -0.5789 -0.2783 -0.0662 0.7037 0.0583 0.0250 -1.0253 1.4892 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0000 -0.0371 -0.0011 -0.0003 2.4302 -0.2043 0.0915 2 FE 1s 0.0001 -0.0774 -0.0025 -0.0003 2.5196 -0.2350 0.1241 3 FE 1s -0.0004 0.1194 0.0040 0.0003 -1.6131 0.1924 -0.1193 4 FE 1s -0.0111 -0.3527 -0.0117 -0.0001 1.5981 0.4257 0.9039 5 FE 1s 0.0550 -3.3775 -0.1099 -0.0384 -3.1033 -13.3128 -15.9652 6 FE 1s 0.0040 -0.3296 -0.0104 -0.0028 0.2884 -0.4813 -10.0752 7 FE 2px 0.1942 -0.0591 1.7472 0.1620 -0.0001 -0.0003 0.0000 8 FE 2px 0.0580 -0.0411 1.2107 0.1203 -0.0001 -0.0002 0.0000 9 FE 2px 0.1128 0.0253 -0.7428 -0.0910 0.0000 0.0002 -0.0001 10 FE 2px -0.9537 -0.0315 0.9067 0.3987 -0.0001 -0.0014 0.0002 11 FE 2px -0.4306 0.0016 -0.2434 5.9253 -0.0005 -0.0120 -0.0004 12 FE 2pz 0.0009 1.7602 0.0593 0.0020 0.0175 0.0428 0.0098 13 FE 2pz 0.0001 1.2142 0.0408 0.0015 -0.0020 0.0351 0.0091 14 FE 2pz 0.0008 -0.7451 -0.0250 -0.0010 0.0467 -0.0383 -0.0146 15 FE 2pz 0.0044 1.3704 0.0454 0.0032 -0.7410 0.1606 0.2242 16 FE 2pz -0.0156 0.9720 0.0315 0.0172 0.6974 6.7616 8.8039 17 FE 3d0 -0.0001 0.0073 0.0002 0.0000 -0.0186 -0.0008 -0.0036 18 FE 3d0 0.0013 -0.0821 -0.0027 0.0000 0.1097 0.0048 0.0164 19 FE 3d0 -0.0359 -0.1799 -0.0056 -0.0021 0.5563 -0.1089 0.3588 20 FE 3d1+ -0.0032 -0.0001 0.0038 -0.0019 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0269 0.0009 -0.0249 -0.0032 0.0000 -0.0001 -0.0001 22 FE 3d1+ 1.5040 0.0124 -0.3312 -1.2597 0.0002 0.0031 0.0004 23 FE 3d2+ 0.0118 0.0000 0.0015 -0.0077 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0926 0.0002 -0.0056 0.0373 0.0000 -0.0001 0.0000 25 FE 3d2+ 0.3257 -0.0078 0.1773 1.0787 -0.0001 -0.0018 0.0004 26 FE 4f0 0.0004 0.0101 0.0002 0.0000 -0.0052 0.0023 -0.0003 27 FE 4f1+ 0.0055 -0.0001 0.0037 -0.0038 0.0000 0.0003 0.0001 28 FE 4f2+ 0.0062 0.0001 -0.0058 0.0121 0.0000 0.0000 0.0001 29 FE 4f3+ -0.0005 -0.0028 0.0001 0.0003 0.0037 0.0036 0.0024 30 O1 2pz -0.0417 0.0049 0.0051 -0.0040 0.0071 -0.0082 0.0005 31 O1 2pz 0.3028 0.0285 -0.1043 0.0318 -0.0898 0.0643 -0.0017 32 O1 2pz -0.9038 0.1486 -0.0267 -1.4645 0.3275 0.0894 0.5631 33 O23 2pz 0.0422 0.0103 -0.0046 0.0040 0.0143 -0.0164 0.0010 34 O23 2pz -0.3070 0.0462 0.1069 -0.0317 -0.1796 0.1287 -0.0031 35 O23 2pz 0.8752 0.2881 0.0408 1.4664 0.6546 0.1702 1.1263 36 N1 1s -0.1695 -0.0484 -0.0026 0.2982 0.0650 0.2753 0.0498 37 N1 2px -0.7411 -0.0042 0.0810 0.1156 0.0064 0.0364 -0.0214 38 N1 2px 1.4998 0.1156 -0.2154 -0.6703 0.0768 -0.1980 0.1300 39 N1 2py -0.0356 -0.0024 -0.0035 0.0522 0.0111 0.0634 -0.0370 40 N1 2py 0.1705 0.1819 0.1363 -0.3803 0.1331 -0.3444 0.2260 41 N1 2pz 0.4593 0.0582 -0.0350 0.0847 0.0082 0.1453 0.0535 42 N1 2pz -1.2141 -0.0709 0.2160 -0.5593 0.0444 -0.9820 -0.5229 43 N2 1s 0.1691 -0.0237 0.0002 -0.2967 0.0325 0.1381 0.0249 44 N2 2px -0.4066 0.0001 0.0376 0.1025 -0.0065 -0.0369 0.0214 45 N2 2px 0.9212 -0.1070 -0.0007 -0.6627 -0.0767 0.2008 -0.1303 46 N2 2pz -0.4684 0.0275 0.0379 -0.0839 0.0041 0.0725 0.0268 47 N2 2pz 1.2496 -0.0256 -0.2197 0.5574 0.0223 -0.4917 -0.2615 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9896 1.9852 1.9717 1.0454 0.9839 0.0174 0.0070 0.0066 0.0046 0.0035 1 FE 2py 0.1291 -0.0889 0.0296 -0.0010 -0.0021 0.0450 -0.0445 -0.0409 -0.1088 -0.0554 2 FE 2py 0.8524 -0.5962 0.2037 -0.0077 -0.0152 0.3724 -0.4054 -0.3815 -1.0627 -0.5730 3 FE 2py 0.4394 -0.3292 0.0787 0.0082 0.0060 -0.1177 0.3192 0.2911 1.0202 0.6396 4 FE 2py 0.0258 0.0040 -0.2132 0.0469 0.0717 -0.9918 1.1655 0.7205 1.2199 1.2210 5 FE 2py 0.2049 0.3818 0.0702 -0.0608 -0.0771 0.0226 -0.1435 0.2590 0.6385 -0.3113 6 FE 3d2- 0.0101 0.0395 0.1121 -0.3865 1.2131 -0.1392 -0.4748 -0.4997 0.3714 0.1276 7 FE 3d2- 0.0255 0.0606 0.0766 -0.1155 0.3025 0.0908 0.9941 0.8368 -0.9855 -0.2361 8 FE 3d2- -0.0250 -0.0399 0.0489 0.0015 -0.0297 0.2159 -0.0762 0.0318 -0.1256 -0.0633 9 FE 3d1- 0.0262 0.0652 0.1059 1.2106 0.4033 0.0117 -0.5455 0.6004 0.0297 0.1407 10 FE 3d1- 0.0447 0.0917 0.0778 0.3241 0.0900 -0.0567 1.2183 -1.2576 -0.3755 -0.2552 11 FE 3d1- 0.1902 0.3630 0.1544 -0.1282 -0.1424 0.3997 -0.5319 -0.2284 -0.0584 -0.2766 12 FE 4f3- -0.0001 0.0009 0.0001 -0.0001 -0.0002 0.0012 -0.0019 -0.0013 -0.0043 -0.0045 13 FE 4f2- 0.0008 0.0011 -0.0026 0.0001 0.0010 -0.0012 -0.0087 -0.0058 -0.0213 -0.0171 14 FE 4f1- -0.0022 0.0013 0.0006 0.0001 -0.0001 0.0135 -0.0060 -0.0181 -0.0067 -0.0359 15 O23 2pz -0.1351 -0.0650 0.7929 -0.0635 -0.1686 -1.1917 -0.3331 0.0444 -0.4741 -0.0526 16 O23 2pz -0.1415 -0.1080 0.6396 -0.0591 -0.1564 0.6757 0.0806 0.1705 1.1629 0.3367 17 O23 2pz 0.1451 0.2957 0.1635 -0.0815 -0.0906 0.2360 0.1725 0.3738 1.3066 0.4157 18 N1 1s 0.0939 0.1696 0.0406 -0.0214 -0.0274 0.0546 -0.0422 -0.0534 -0.1603 0.3423 19 N1 2px -0.2327 -0.4278 -0.0916 0.0553 0.0823 -0.0994 0.1732 0.1397 0.2203 -0.5474 20 N1 2px -0.2110 -0.3919 -0.1110 0.0784 0.1018 -0.1726 0.4209 -0.1598 -0.3746 0.8809 21 N1 2py -0.3948 -0.7294 -0.1713 0.1070 0.1372 -0.2262 0.3033 0.1360 0.4163 -0.9604 22 N1 2py -0.4947 -0.9084 -0.1964 0.1795 0.2310 -0.2142 0.8823 -0.2531 -0.7070 1.5746 23 N1 2pz -0.3300 -0.6074 -0.1325 0.0919 0.1082 -0.1560 0.2408 0.0561 0.3724 -0.7703 24 N1 2pz -0.3928 -0.7283 -0.1888 0.1534 0.1917 -0.2878 0.8346 -0.1162 -0.4818 1.3762 25 N2 2py 0.0039 0.0055 -0.0063 0.0057 -0.0026 -0.0270 0.0018 -0.0531 0.0174 -0.0067 26 N2 2py -0.0650 -0.1154 -0.0021 0.0220 0.0274 0.0431 0.0764 0.0107 -0.0306 0.0252 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py 0.0085 -0.0227 -0.0016 0.0868 0.0098 0.0033 -0.0001 0.0126 -0.0018 -0.0168 2 FE 2py 0.1012 -0.2620 -0.0176 1.1325 0.1230 0.1254 -0.0014 -0.3577 -0.0704 0.2077 3 FE 2py -0.1443 0.3842 0.0239 -1.6530 -0.3257 -0.2351 0.0034 0.6769 0.1866 -0.4789 4 FE 2py 0.3414 -0.9060 -0.0431 3.5050 2.8380 1.0015 -0.0242 -3.0736 -1.2243 2.8216 5 FE 2py 0.0354 -0.0319 0.0150 0.4850 -0.0721 0.3334 -0.0014 -1.7484 0.2614 0.9599 6 FE 3d2- 0.0111 -0.0214 -0.0001 0.1479 -0.0305 0.1686 -0.0005 0.1009 -0.0820 -0.0717 7 FE 3d2- -0.0417 0.0806 0.0023 -0.5292 0.0258 -0.6565 0.0029 -0.4491 0.4561 0.3499 8 FE 3d2- -0.0226 0.1156 -0.0046 -0.1303 -1.0384 2.6098 -0.0022 0.9928 -2.2115 -3.6876 9 FE 3d1- -0.0122 -0.0360 -0.0004 0.1692 0.0317 -0.1771 0.0002 0.0997 0.0258 0.0477 10 FE 3d1- 0.0179 0.1486 0.0030 -0.6804 -0.2293 0.6955 0.0001 -0.4829 -0.0953 -0.3541 11 FE 3d1- -0.2923 0.3085 0.0505 -0.2426 -2.4162 -3.5321 0.0285 1.9637 3.5120 0.5390 12 FE 4f3- 0.0225 -0.1367 1.4057 -0.0193 0.0043 0.0021 0.0522 0.0018 -0.0042 -0.0005 13 FE 4f2- -0.1496 1.3602 0.1376 0.2774 0.1613 -0.0025 -0.0003 0.0174 -0.0620 0.0581 14 FE 4f1- -1.3986 -0.1725 0.0056 0.0319 0.0795 0.0565 -0.0003 -0.0164 -0.0327 0.0277 15 O23 2pz -0.0549 0.0858 0.0080 -0.2137 -0.5522 0.0396 0.0039 -0.3493 0.2881 -0.2726 16 O23 2pz 0.1709 -0.3796 -0.0296 1.1157 1.8917 0.0131 -0.0146 0.8129 -1.1131 1.2049 17 O23 2pz -0.0383 -0.1058 0.0439 1.6319 -0.7127 -1.5574 0.0113 -3.9609 3.2790 2.2412 18 N1 1s 0.0015 -0.0004 -0.0011 -0.0441 0.0055 -0.0103 0.0003 0.1253 0.0618 -0.1143 19 N1 2px 0.0051 -0.0007 0.0075 0.0923 -0.3665 0.4802 -0.9845 0.3284 0.3143 0.6197 20 N1 2px -0.0026 -0.0554 0.0708 0.1818 0.2557 -0.7556 -0.9514 0.2247 0.9222 1.5565 21 N1 2py 0.0178 -0.0331 -0.0038 0.2480 0.2213 0.1488 0.5657 0.2129 0.8139 -0.4284 22 N1 2py 0.0226 -0.0802 -0.0406 0.1511 0.9428 0.1638 0.5441 -0.5867 0.3955 0.2153 23 N1 2pz -0.0005 -0.0043 0.0026 0.1556 -0.5779 -0.6491 0.0073 -0.2241 -1.0029 -0.0561 24 N1 2pz 0.0460 -0.1836 -0.0210 0.4697 0.5968 0.8612 -0.0066 -0.4721 -2.0030 -0.4180 25 N2 2py 0.0044 -0.0165 0.0024 0.0435 0.4174 -0.3472 -0.5695 -0.1794 0.1328 -0.7511 26 N2 2py 0.0141 -0.0015 0.0323 -0.0843 0.2378 0.7279 -0.5529 -0.4888 -0.5998 -1.2416 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0000 -0.0202 0.0508 -0.1952 1.7476 0.1669 2 FE 2py 0.0002 0.0257 0.0059 -0.0585 1.2111 0.1237 3 FE 2py -0.0006 -0.0979 0.0504 -0.1127 -0.7431 -0.0932 4 FE 2py 0.0025 0.9740 -0.2845 0.9539 0.9064 0.4011 5 FE 2py 0.0052 -0.6244 -0.6841 0.4340 -0.2596 5.9266 6 FE 3d2- 0.0001 -0.0193 0.0001 0.0118 -0.0016 0.0077 7 FE 3d2- -0.0010 0.1014 -0.0359 -0.0919 0.0059 -0.0372 8 FE 3d2- 0.0038 -0.5470 2.5443 0.3137 -0.1750 -1.0841 9 FE 3d1- 0.0000 -0.0250 -0.0102 0.0031 0.0038 -0.0017 10 FE 3d1- -0.0002 0.1189 0.1332 -0.0277 -0.0250 -0.0037 11 FE 3d1- -0.0052 -1.0080 -1.9170 -1.4935 -0.3278 -1.2550 12 FE 4f3- -0.0437 0.0005 0.0013 0.0016 0.0002 -0.0018 13 FE 4f2- -0.0003 0.0171 0.0126 0.0069 0.0060 -0.0121 14 FE 4f1- -0.0002 0.0181 -0.0185 -0.0041 0.0038 -0.0040 15 O23 2pz -0.0004 -0.0368 0.0586 -0.0727 -0.0086 0.0072 16 O23 2pz 0.0017 0.2269 -0.3308 0.5276 0.1826 -0.0553 17 O23 2pz -0.0024 0.2021 -1.1975 -1.5409 0.0470 2.5436 18 N1 1s -0.0053 2.0029 0.2017 0.2922 -0.0032 0.5148 19 N1 2px -1.0934 0.0879 0.7263 0.0375 -0.0036 0.0512 20 N1 2px 1.5239 0.1225 -2.1468 -0.1776 0.1313 -0.3758 21 N1 2py 0.6316 0.0524 -0.0054 0.7880 0.0770 0.1758 22 N1 2py -0.8839 0.4609 0.1839 -1.7215 -0.0671 -1.1079 23 N1 2pz -0.0011 0.4110 -0.5947 -0.8045 -0.0649 0.1468 24 N1 2pz 0.0028 -0.1014 1.7857 2.1359 0.3819 -0.9702 25 N2 2py -0.6318 -0.0547 -0.6309 0.3617 0.0416 0.0443 26 N2 2py 0.8822 0.1319 1.9501 -0.7079 -0.1471 -0.2300 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4876 0.4831 0.9681 1.8247 3.6500 0.1252 0.0626 2px 4.2676 0.0000 0.0000 1.5223 3.6311 1.1533 2.4020 2pz 4.7632 0.0000 0.0000 1.6601 3.3204 2.4496 1.2228 3d0 2.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2712 0.0000 0.0000 1.9161 3.2386 3.5853 -0.0339 3d2- 2.1476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8186 0.4831 0.9681 6.9233 13.8400 7.3134 3.6535 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic -0.01546206 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total -0.01659589 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.53840004 0.00000000 0.00000000 -214.59881465 0.00000000 -453.42083042 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.49227105 0.00000000 0.00000000 -30.56104307 0.00000000 3.37696795 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.47142249 0.00000000 0.00000000 119.38080058 0.00000000 -238.85222307 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.90023348 0.00000000 0.00000000 -17.00339152 0.00000000 33.90362501 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00016187 0.00017633 -0.00021464 0.00020561 0.00000543 VJTIP -0.00000747 0.00000712 -0.00000452 0.00000523 0.00000036 VJTIM -0.00136907 0.00136957 -0.00134875 0.00135039 0.00000213 ATVX 0.00014078 -0.00015178 0.00015859 -0.00016285 -0.00001525 AIVX -0.00013296 0.00013621 -0.00010952 0.00011365 0.00000738 VJAIP 0.00000406 -0.00001036 -0.00000203 0.00000620 -0.00000213 VJAIM 0.00000380 -0.00000864 -0.00000078 0.00000508 -0.00000053 BVATP -0.00010899 0.00010865 -0.00010868 0.00010926 0.00000024 BVATM 0.00023901 -0.00023892 0.00023989 -0.00023980 0.00000017 BJATP -0.00000690 0.00000886 0.00000622 -0.00000716 0.00000102 BJATM -0.00000815 0.00000923 0.00000676 -0.00000815 -0.00000031 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00140776 0.00140626 -0.00137745 0.00137746 -0.00000150 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6856 -3.1263 -3.1130 -1.5536 -1.5367 -0.9705 -0.9114 -0.8252 -0.7964 -0.7499 1 FE 1s 0.6132 -0.0010 0.0001 -0.0391 0.0069 -0.0813 -0.0050 -0.0534 -0.0018 0.0004 2 FE 1s 1.0877 -0.0023 0.0003 -0.0816 0.0143 -0.1750 -0.0106 -0.0967 -0.0031 0.0008 3 FE 1s 0.7204 0.0001 0.0000 -0.0653 0.0116 -0.1412 -0.0094 -0.1654 -0.0056 0.0014 4 FE 1s 0.0239 0.0037 -0.0003 0.1705 -0.0308 0.2417 0.0150 0.0397 -0.0017 -0.0007 5 FE 1s -0.0081 -0.0025 0.0001 -0.0137 0.0025 -0.0569 -0.0033 0.0250 0.0026 -0.0001 6 FE 1s 0.0007 -0.0001 0.0001 -0.0039 0.0007 0.0118 0.0011 0.0472 0.0015 -0.0004 7 FE 2px 0.0000 0.0309 0.1549 -0.0016 -0.0090 -0.0007 0.0129 0.0003 -0.0115 0.0047 8 FE 2px 0.0001 0.2051 1.0279 -0.0115 -0.0628 -0.0053 0.0924 0.0024 -0.0825 0.0339 9 FE 2px 0.0001 0.1072 0.5397 -0.0035 -0.0193 -0.0016 0.0312 0.0022 -0.0650 0.0500 10 FE 2px -0.0001 0.0004 0.0055 0.0085 0.0461 0.0047 -0.0731 -0.0045 0.1074 -0.0624 11 FE 2px -0.0001 0.0000 0.0003 -0.0003 -0.0027 0.0004 -0.0046 -0.0097 0.2201 -0.2156 12 FE 2pz -0.0001 -0.1542 0.0306 0.0098 -0.0017 0.0152 0.0007 -0.0167 -0.0006 0.0002 13 FE 2pz -0.0006 -1.0229 0.2033 0.0684 -0.0120 0.1080 0.0051 -0.1196 -0.0039 0.0013 14 FE 2pz 0.0007 -0.5425 0.1082 0.0269 -0.0047 0.0305 0.0010 -0.1043 -0.0034 0.0014 15 FE 2pz -0.0011 -0.0060 0.0018 -0.0637 0.0112 -0.0419 0.0001 0.2922 0.0085 -0.0034 16 FE 2pz 0.0010 0.0027 -0.0005 0.0103 -0.0019 0.0431 0.0040 0.1803 0.0056 -0.0029 17 FE 3d0 0.0028 0.0007 -0.0002 0.0027 0.0002 0.0453 -0.0001 -0.0072 -0.0029 0.0015 18 FE 3d0 0.0024 0.0043 -0.0008 0.0048 -0.0006 0.0314 0.0008 0.0132 -0.0009 0.0005 19 FE 3d0 0.0003 -0.0077 0.0010 0.0107 -0.0017 -0.0012 -0.0003 0.0268 0.0016 0.0004 20 FE 3d1+ -0.0002 0.0003 0.0017 -0.0058 -0.0320 -0.0074 0.1281 -0.0035 0.0429 -0.0938 21 FE 3d1+ 0.0009 0.0002 0.0007 -0.0060 -0.0301 -0.0052 0.0654 -0.0050 0.0642 -0.0944 22 FE 3d1+ -0.0002 0.0004 0.0014 0.0000 0.0010 -0.0020 0.0274 -0.0068 0.1444 -0.1439 23 FE 3d2+ -0.0001 -0.0001 -0.0005 0.0035 0.0197 0.0022 -0.0359 0.0029 -0.0985 -0.0517 24 FE 3d2+ 0.0004 -0.0001 -0.0002 0.0028 0.0175 0.0004 -0.0173 0.0025 -0.0875 -0.0145 25 FE 3d2+ 0.0001 0.0002 0.0013 0.0013 0.0076 0.0025 -0.0471 0.0072 -0.1718 0.1491 26 FE 4f0 -0.0003 -0.0014 0.0005 0.0010 -0.0002 -0.0001 0.0001 -0.0009 0.0009 -0.0007 27 FE 4f1+ 0.0000 0.0013 -0.0003 0.0001 0.0011 0.0000 -0.0035 -0.0005 0.0002 0.0000 28 FE 4f2+ 0.0000 -0.0002 0.0001 -0.0003 -0.0017 0.0000 0.0023 0.0009 0.0012 0.0038 29 FE 4f3+ -0.0001 -0.0004 0.0006 0.0013 -0.0002 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0004 -0.0003 0.0821 0.0858 -0.1383 0.1830 0.0235 0.0116 0.0422 31 H1 1s -0.0006 0.0005 -0.0008 0.0022 0.0118 -0.0529 0.0772 0.0439 0.0936 -0.0533 32 H2 1s 0.0005 0.0009 0.0000 0.1125 -0.1210 -0.2440 -0.2046 0.0514 -0.0093 -0.0425 33 H2 1s -0.0011 0.0012 0.0005 -0.0020 -0.0118 -0.0938 -0.0858 0.1022 -0.0883 0.0525 34 O1 1s -0.0007 -0.0038 -0.0033 -0.3108 -0.3112 -0.0088 0.0535 0.0248 0.0296 0.0098 35 O1 1s 0.0000 0.0050 0.0051 0.3592 0.3674 0.0232 -0.0958 -0.0307 0.0087 -0.1019 36 O1 2px -0.0007 -0.0039 -0.0032 0.0177 0.0279 -0.2878 0.3819 0.0575 0.0359 0.0755 37 O1 2px -0.0004 -0.0040 -0.0012 0.0049 0.0028 -0.2323 0.3185 0.0247 -0.0037 0.0913 38 O1 2px 0.0017 -0.0002 -0.0001 0.0245 0.0087 -0.0189 0.0602 -0.0217 -0.1070 0.1043 39 O23 1s -0.0011 -0.0055 0.0053 -0.4304 0.4439 -0.0101 -0.0559 0.0541 -0.0260 -0.0096 40 O23 1s -0.0005 0.0056 -0.0066 0.4938 -0.5201 0.0338 0.1010 -0.0608 -0.0137 0.1006 41 O23 2px 0.0008 0.0030 -0.0015 -0.0086 0.0227 0.2597 0.1075 -0.0698 0.4382 0.5926 42 O23 2px 0.0004 0.0038 0.0011 -0.0038 0.0043 0.2086 0.0961 -0.0317 0.3295 0.5243 43 O23 2px -0.0016 0.0004 0.0000 -0.0214 0.0117 0.0141 0.0126 0.0366 -0.1943 0.3332 44 O23 2py 0.0007 0.0046 -0.0050 -0.0190 0.0282 0.4355 0.4301 -0.1047 -0.2187 -0.2541 45 O23 2py -0.0001 0.0052 -0.0041 -0.0089 0.0051 0.3499 0.3536 -0.0425 -0.1975 -0.1974 46 O23 2py -0.0030 0.0003 -0.0003 -0.0372 0.0174 0.0229 0.0661 0.0450 -0.0069 -0.0720 47 N1 1s 0.0020 -0.0019 0.0020 0.0038 -0.0016 0.0250 0.0091 0.1484 0.0905 -0.0747 48 N1 2px 0.0002 0.0015 -0.0013 -0.0056 0.0026 -0.0566 -0.0219 -0.3552 -0.2233 0.1784 49 N1 2px -0.0006 0.0005 -0.0036 -0.0061 -0.0131 -0.0414 -0.0067 -0.2854 -0.3504 0.2990 50 N1 2py 0.0003 0.0025 -0.0026 -0.0101 0.0025 -0.0979 -0.0368 -0.6139 -0.3977 0.3284 51 N1 2py -0.0012 0.0014 -0.0018 -0.0057 0.0056 -0.0703 -0.0421 -0.5021 -0.4133 0.3288 52 N1 2pz 0.0004 0.0018 -0.0020 -0.0091 0.0022 -0.0810 -0.0288 -0.4904 -0.3312 0.2630 53 N1 2pz -0.0018 0.0059 -0.0029 -0.0055 0.0006 -0.0779 -0.0334 -0.6109 -0.3537 0.3043 54 N2 1s 0.0010 -0.0014 -0.0014 0.0021 0.0005 0.0132 -0.0050 0.0797 -0.0829 0.0720 55 N2 2px 0.0001 -0.0020 -0.0018 0.0061 0.0000 0.0597 -0.0240 0.3825 -0.4199 0.3611 56 N2 2px 0.0011 -0.0015 -0.0025 0.0030 -0.0040 0.0437 -0.0251 0.3212 -0.5024 0.4233 57 N2 2pz 0.0000 0.0013 0.0014 -0.0047 0.0004 -0.0425 0.0154 -0.2652 0.3059 -0.2542 58 N2 2pz -0.0012 0.0034 0.0013 -0.0027 0.0010 -0.0414 0.0190 -0.3264 0.3216 -0.2931 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0099 -0.9927 -0.8747 -0.1869 -0.1545 -0.1423 -0.0891 -0.0702 -0.0408 -0.0111 1 FE 1s -0.0025 -0.0027 0.0004 -0.0352 0.0004 0.0163 -0.0542 -0.0004 0.0003 0.0035 2 FE 1s -0.0045 -0.0052 0.0009 -0.0832 0.0007 0.0276 -0.1237 -0.0011 0.0009 0.0072 3 FE 1s -0.0061 -0.0061 0.0001 -0.0577 0.0016 0.0668 -0.1121 0.0003 0.0002 0.0088 4 FE 1s 0.0458 0.0456 -0.0006 0.5356 0.0051 -0.1365 1.0493 -0.0137 -0.0174 -1.3186 5 FE 1s -0.0083 -0.0086 0.0002 0.0526 0.0183 0.8124 2.6049 0.0376 -0.0361 -0.2004 6 FE 1s -0.0023 -0.0021 -0.0001 0.9416 -0.0084 -0.4467 -1.7723 -0.0155 0.0196 0.3720 7 FE 2px 0.0014 -0.0016 0.0018 0.0000 0.0055 -0.0001 -0.0001 0.0047 0.0018 0.0000 8 FE 2px 0.0106 -0.0116 0.0129 -0.0003 0.0399 -0.0010 -0.0006 0.0342 0.0133 0.0001 9 FE 2px -0.0088 0.0095 0.0012 0.0001 -0.0188 0.0007 -0.0002 0.0265 0.0149 -0.0005 10 FE 2px 0.0073 -0.0074 -0.0185 -0.0006 0.5457 -0.0216 0.0132 -1.0337 0.1181 -0.0009 11 FE 2px 0.0483 -0.0516 0.0157 0.0042 -1.9016 0.0674 -0.0222 1.4487 -0.7334 -0.0110 12 FE 2pz 0.0014 0.0014 0.0000 0.0003 -0.0002 -0.0054 0.0034 -0.0001 -0.0002 -0.0108 13 FE 2pz 0.0104 0.0100 0.0001 0.0022 -0.0016 -0.0393 0.0244 -0.0009 -0.0012 -0.0792 14 FE 2pz 0.0027 0.0025 0.0001 0.0466 0.0006 0.0207 0.0712 0.0006 -0.0013 -0.0281 15 FE 2pz -0.0248 -0.0237 -0.0002 -0.4323 -0.0133 -0.4537 -0.7100 0.0027 0.0244 1.1435 16 FE 2pz 0.0101 0.0091 0.0001 0.4463 0.0763 2.3184 0.5274 -0.0101 -0.0391 -3.1213 17 FE 3d0 0.8755 0.8018 0.0065 -0.0237 -0.0009 -0.0303 -0.0334 0.0009 -0.0008 -0.1136 18 FE 3d0 0.3023 0.2803 0.0022 -0.0184 -0.0001 -0.0076 -0.0316 -0.0006 -0.0002 -0.1371 19 FE 3d0 0.0327 0.0320 0.0001 0.0926 -0.0139 -0.3649 0.3620 0.0023 0.0045 1.4482 20 FE 3d1+ -0.6729 0.7393 -0.7690 0.0007 0.0114 -0.0009 0.0021 -0.0387 0.0918 -0.0016 21 FE 3d1+ -0.1691 0.1878 -0.2383 -0.0011 -0.0327 0.0016 -0.0022 0.0476 0.0269 -0.0015 22 FE 3d1+ 0.0609 -0.0656 0.0204 -0.0031 0.2573 -0.0076 -0.0048 0.1886 -0.1017 0.0060 23 FE 3d2+ 0.5488 -0.5898 -0.9590 0.0006 0.0254 -0.0009 0.0009 0.0569 0.0532 -0.0010 24 FE 3d2+ 0.1392 -0.1506 -0.2990 -0.0002 0.0168 -0.0002 0.0001 -0.0381 0.0510 -0.0002 25 FE 3d2+ -0.0786 0.0853 -0.0231 -0.0024 -0.0823 0.0046 -0.0132 0.9373 -0.3867 0.0123 26 FE 4f0 -0.0018 -0.0019 0.0001 -0.0008 0.0001 0.0007 -0.0014 0.0007 0.0006 0.0040 27 FE 4f1+ -0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ 0.0007 -0.0008 -0.0003 0.0001 -0.0001 -0.0002 0.0000 -0.0011 -0.0027 -0.0005 29 FE 4f3+ -0.0002 -0.0001 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0372 -0.0087 0.0134 0.0152 -0.0054 -0.0224 0.0433 -0.0396 0.0453 -0.0080 31 H1 1s 0.0432 -0.0358 0.0145 -0.0610 -0.0769 0.0319 -0.1814 0.3650 -0.2333 -0.1301 32 H2 1s 0.0096 0.0521 -0.0130 0.0293 0.0028 -0.0445 0.0831 0.0383 -0.0459 -0.0138 33 H2 1s -0.0272 0.0507 -0.0146 -0.1233 0.0769 0.0578 -0.3548 -0.3796 0.2433 -0.2566 34 O1 1s 0.0444 -0.0388 0.0071 0.0402 -0.0399 -0.0387 0.0613 -0.0504 0.0322 -0.0297 35 O1 1s -0.0842 0.0447 -0.0039 -0.1280 0.2100 0.1191 -0.2288 0.0407 -0.0279 0.0563 36 O1 2px 0.0719 -0.0355 0.0205 -0.0263 0.0627 0.0205 -0.0314 0.1080 -0.1022 -0.0178 37 O1 2px 0.0850 -0.0342 0.0210 0.0035 0.1232 0.0469 0.0099 0.0741 -0.1459 0.0089 38 O1 2px 0.0112 0.0156 0.0005 0.2513 0.4273 -0.1197 0.7546 -1.8865 1.3167 -0.0984 39 O23 1s -0.0308 0.0514 -0.0072 0.0790 0.0358 -0.0803 0.1191 0.0510 -0.0345 -0.0589 40 O23 1s 0.0153 -0.1101 0.0036 -0.2506 -0.1957 0.2547 -0.4497 -0.0439 0.0338 0.1100 41 O23 2px 0.0106 -0.0514 -0.1241 0.0246 0.1065 -0.0249 0.0282 -0.0527 -0.1226 0.0199 42 O23 2px 0.0003 -0.0569 -0.1238 -0.0057 0.0706 -0.0515 -0.0141 -0.0906 -0.1806 -0.0043 43 O23 2px -0.0735 0.0506 -0.0416 -0.2505 0.7574 0.0734 -0.7175 -0.4032 0.9393 0.1027 44 O23 2py 0.0052 -0.0770 0.0946 0.0450 0.0083 -0.0395 0.0506 0.1543 -0.0480 0.0336 45 O23 2py -0.0011 -0.0987 0.0946 -0.0073 0.0957 -0.0918 -0.0212 0.1330 -0.0626 -0.0089 46 O23 2py 0.0073 -0.0575 0.0244 -0.4282 0.0652 0.1745 -1.2369 -1.9498 1.0194 0.1486 47 N1 1s 0.0123 -0.0133 0.0054 -0.0609 0.0198 -0.0325 -0.0719 0.0020 0.0125 -0.0315 48 N1 2px -0.0384 0.0369 -0.0248 0.0395 -0.1096 -0.0359 0.0833 -0.1872 -0.2662 -0.0384 49 N1 2px -0.0659 0.0864 -0.0159 -0.0061 -0.0208 -0.2099 0.1437 -0.9392 -0.6405 0.0347 50 N1 2py -0.0693 0.0668 -0.0131 0.0692 0.0408 -0.0692 0.1472 0.0935 0.2480 -0.0823 51 N1 2py -0.0852 0.1194 -0.0346 -0.0095 0.1675 -0.3650 0.2432 0.4750 0.6269 0.0188 52 N1 2pz -0.0419 0.0683 -0.0212 0.0862 0.0170 0.1611 0.1505 -0.0934 -0.1197 0.4007 53 N1 2pz -0.0958 0.0768 -0.0240 0.0516 0.0922 0.1501 0.1598 -0.2904 -0.3370 1.0318 54 N2 1s -0.0126 0.0131 -0.0055 -0.0305 -0.0218 -0.0154 -0.0362 -0.0042 -0.0123 -0.0159 55 N2 2px -0.0735 0.0818 -0.0242 -0.0396 -0.0167 0.0397 -0.0834 -0.0174 0.0837 0.0474 56 N2 2px -0.1304 0.1238 -0.0383 0.0050 0.1527 0.2034 -0.1374 -0.0660 0.2229 -0.0080 57 N2 2pz 0.0598 -0.0514 0.0217 0.0437 -0.0086 0.0822 0.0756 0.0965 0.1248 0.2021 58 N2 2pz 0.0763 -0.0948 0.0243 0.0273 -0.0824 0.0837 0.0792 0.2984 0.3576 0.5236 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0083 0.0056 0.0532 0.0569 0.1271 0.1477 0.1843 0.2128 0.2183 0.2881 1 FE 1s 0.0005 -0.0069 0.0102 0.1767 -0.0012 -0.0117 0.0192 -0.0003 0.0015 0.0001 2 FE 1s 0.0006 0.0172 0.0198 0.3494 -0.0049 -0.0731 0.0301 -0.0023 0.0028 -0.0007 3 FE 1s 0.0039 -0.1442 0.0370 0.6135 0.0076 0.1920 0.0974 0.0067 0.0055 0.0046 4 FE 1s -0.0501 3.3684 -0.2890 -4.2899 -0.3276 -6.1336 1.4589 -0.1004 -0.0075 -0.0804 5 FE 1s 0.0383 -2.0892 0.2062 3.3302 0.1023 1.9775 -0.9362 0.0166 -0.0020 0.0162 6 FE 1s -0.0058 0.1256 -0.0329 -0.6097 0.0188 0.2882 0.2469 0.0117 0.0020 0.0049 7 FE 2px -0.0097 -0.0002 -0.0035 0.0002 -0.0274 0.0012 -0.0001 0.0078 0.0010 0.0174 8 FE 2px -0.0708 -0.0012 -0.0254 0.0014 -0.2010 0.0086 -0.0009 0.0575 0.0071 0.1286 9 FE 2px -0.0249 0.0007 0.0095 -0.0004 -0.1545 0.0082 -0.0013 0.0508 0.0546 0.0844 10 FE 2px 0.5625 -0.0046 0.0552 0.0019 2.4436 -0.1298 0.0229 -0.7825 -1.1646 0.0829 11 FE 2px -2.0689 -0.0128 -1.4724 0.0834 0.0267 0.0259 -0.0091 0.0362 0.8479 -1.5104 12 FE 2pz 0.0001 0.0142 0.0003 0.0051 0.0017 0.0297 0.0018 0.0005 -0.0002 0.0001 13 FE 2pz 0.0007 0.1042 0.0019 0.0372 0.0127 0.2179 0.0135 0.0036 -0.0016 0.0004 14 FE 2pz 0.0007 0.0024 0.0025 0.0414 0.0074 0.1479 -0.0329 0.0011 -0.0018 0.0010 15 FE 2pz -0.0082 -1.0776 -0.0478 -0.9939 -0.0293 -0.5285 -0.8191 -0.0062 0.0082 0.0143 16 FE 2pz 0.0231 1.2004 0.0077 0.4304 -0.0445 -0.6069 0.0008 -0.0158 -0.0025 -0.0086 17 FE 3d0 0.0023 -0.1147 0.0031 0.0576 -0.0059 -0.1079 0.1529 0.0008 0.0025 -0.0002 18 FE 3d0 0.0010 -0.0053 -0.0060 -0.0908 -0.0079 -0.1209 0.2372 0.0045 0.0041 -0.0016 19 FE 3d0 -0.0095 -0.1481 0.0732 1.1230 0.0692 1.2326 -4.3875 -0.0750 -0.0552 -0.0002 20 FE 3d1+ -0.0420 -0.0009 -0.0195 -0.0026 -0.0668 0.0066 0.0004 -0.0757 0.0847 -0.0781 21 FE 3d1+ -0.0337 -0.0015 -0.0252 0.0105 0.0997 -0.0034 0.0044 -0.1331 0.0486 -0.0647 22 FE 3d1+ 0.6438 0.0208 0.9444 -0.0535 0.1053 -0.0601 -0.0446 2.0518 0.3850 1.4075 23 FE 3d2+ -0.0496 0.0000 -0.0381 -0.0001 0.0359 0.0014 0.0023 -0.1641 0.0311 0.0703 24 FE 3d2+ -0.0540 -0.0016 -0.0670 0.0069 -0.0653 0.0063 0.0031 -0.1518 -0.0643 0.0454 25 FE 3d2+ 0.9012 0.0286 0.9877 -0.0560 0.1809 -0.0584 -0.0593 3.2319 -0.3110 -2.0280 26 FE 4f0 -0.0007 -0.0014 0.0005 0.0037 0.0006 -0.0014 -0.0011 0.0001 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0010 -0.0015 0.0000 0.0003 0.0007 0.0056 0.0022 28 FE 4f2+ 0.0023 -0.0005 -0.0012 0.0000 0.0026 -0.0004 -0.0003 -0.0026 -0.0039 -0.0057 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0008 -0.0061 0.0021 -0.0009 0.0002 0.0002 30 H1 1s -0.0101 0.0724 0.0364 -0.0640 0.0182 0.0781 -0.0415 -0.0163 0.1757 -0.0203 31 H1 1s -0.1698 0.2182 0.0480 -0.4632 0.2697 0.8406 -0.2114 0.0869 2.3573 -0.6993 32 H2 1s 0.0078 0.1423 -0.0473 -0.1195 -0.0059 0.1532 -0.0777 0.0195 -0.1772 0.0234 33 H2 1s 0.1704 0.4046 -0.1199 -0.8963 -0.1407 1.6754 -0.3485 -0.0220 -2.3590 0.7582 34 O1 1s 0.0434 0.0202 0.0285 -0.0746 0.0549 0.0700 0.0250 -0.0213 0.0359 -0.0778 35 O1 1s -0.0938 -0.0552 -0.0952 0.2841 -0.5854 -0.6101 -0.0670 0.0661 -0.3441 1.1231 36 O1 2px 0.0161 -0.0837 -0.0742 -0.0629 0.0278 0.0198 0.0267 -0.0497 -0.2245 0.0414 37 O1 2px 0.0523 -0.1824 -0.1676 -0.0061 0.1016 0.0077 -0.0317 -0.1950 -0.7314 -0.0027 38 O1 2px 0.7154 0.8279 0.7685 0.3904 -0.4545 -1.3031 -0.2887 -0.5210 -2.1110 2.0790 39 O23 1s -0.0430 0.0387 -0.0412 -0.1418 -0.0419 0.1444 0.0499 0.0279 -0.0374 0.0793 40 O23 1s 0.0907 -0.1019 0.1391 0.5427 0.4804 -1.2760 -0.1437 -0.1117 0.3527 -1.1464 41 O23 2px -0.1276 0.0819 -0.1515 0.0774 -0.0188 -0.0240 -0.0269 0.2154 -0.0913 0.0824 42 O23 2px -0.1964 0.1766 -0.3280 0.0370 0.0569 -0.0266 0.0341 0.5608 -0.2597 0.0626 43 O23 2px 2.4099 -0.8112 2.9937 -0.5964 -1.0228 1.2998 0.3093 1.4933 -1.6809 1.1611 44 O23 2py 0.0889 0.1468 0.0143 0.1131 0.0345 -0.0328 -0.0365 -0.1802 -0.2031 0.0067 45 O23 2py 0.1670 0.3102 -0.0036 0.0243 0.0743 -0.0194 0.0887 -0.5349 -0.6838 -0.0215 46 O23 2py -0.5303 -1.4907 -0.8918 -0.6759 0.3155 2.2477 0.5963 -1.3194 -1.4387 1.8098 47 N1 1s -0.0176 0.1021 -0.0235 0.0768 -0.0610 0.0404 0.0360 0.0099 -0.0052 -0.0731 48 N1 2px 0.3691 -0.0834 -0.1598 -0.1108 -0.1619 -0.0296 -0.0707 -0.1465 0.0987 0.0320 49 N1 2px 1.0255 -0.2435 -0.8165 -0.3752 -0.6272 -0.2864 -0.9539 -1.9234 0.5579 0.9959 50 N1 2py 0.0231 -0.1447 -0.0665 -0.1976 0.1139 -0.0770 -0.1274 0.0995 -0.0733 -0.0971 51 N1 2py 0.3121 -0.3977 0.1236 -0.7112 1.2047 -0.6977 -1.7321 1.3043 -0.3069 -0.0479 52 N1 2pz -0.0987 -0.0036 0.2162 -0.2282 -0.0297 0.0032 0.2875 -0.0464 -0.1002 -0.1408 53 N1 2pz -0.3101 -0.1592 0.7914 -1.3813 0.3855 -0.6521 2.4401 -0.6886 -0.3367 0.0747 54 N2 1s 0.0174 0.0517 0.0293 0.0362 0.0639 0.0141 0.0180 -0.0090 0.0052 0.0726 55 N2 2px 0.2035 0.0858 -0.1166 0.1241 0.0253 0.0395 0.0728 0.0183 -0.0109 -0.0682 56 N2 2px 0.7860 0.2444 -0.2293 0.4277 0.7866 0.2934 0.9804 0.2351 0.0413 0.4646 57 N2 2pz 0.0912 0.0001 -0.2324 -0.0949 0.0321 -0.0035 0.1405 0.0542 0.1032 0.1419 58 N2 2pz 0.2881 -0.0727 -0.8998 -0.6178 -0.4263 -0.3056 1.1929 0.7517 0.3771 -0.0756 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3402 0.6513 0.7790 0.8400 0.9052 1.1491 1.1952 1.2354 1.2755 1 FE 1s 0.1192 0.0447 0.0002 0.0018 -0.0008 0.0000 -0.0133 0.0002 0.0002 2 FE 1s 0.2289 0.1867 -0.0019 0.0710 0.0003 0.0006 -0.0316 0.0002 0.0015 3 FE 1s 0.4882 -0.2391 0.0093 -0.2753 -0.0082 -0.0016 -0.0573 0.0008 -0.0027 4 FE 1s -3.6563 2.3004 -0.0368 0.0150 0.0300 0.0069 1.8881 0.0003 -0.0020 5 FE 1s -0.2141 -0.4358 0.0082 -0.0271 -0.0105 -0.0048 0.4509 -0.0018 -0.0146 6 FE 1s 0.3120 -0.2132 0.0016 0.0010 0.0007 0.0006 -0.2445 0.0007 0.0046 7 FE 2px -0.0001 -0.0004 -0.0268 -0.0003 -0.0140 -0.0118 0.0001 -0.0148 0.0041 8 FE 2px -0.0008 -0.0028 -0.2020 -0.0022 -0.1062 -0.0905 0.0011 -0.1134 0.0316 9 FE 2px -0.0030 0.0031 0.1223 0.0021 0.0513 0.0940 -0.0010 0.0858 -0.0123 10 FE 2px 0.0180 -0.0044 -0.0741 -0.0103 0.0834 -0.8494 0.0093 0.0234 0.3737 11 FE 2px 0.0083 0.0039 0.6091 0.0074 0.6392 0.4655 -0.0114 0.2959 -0.7217 12 FE 2pz -0.0187 0.0385 -0.0003 -0.0026 0.0002 0.0003 -0.0057 0.0001 0.0001 13 FE 2pz -0.1379 0.2885 -0.0023 -0.0199 0.0014 0.0022 -0.0441 0.0008 0.0006 14 FE 2pz -0.1803 -0.1393 -0.0014 0.1242 -0.0008 -0.0028 0.0450 -0.0013 -0.0001 15 FE 2pz 2.6384 -0.0621 0.0101 -0.0997 -0.0053 0.0026 -0.9320 0.0016 0.0052 16 FE 2pz -0.3288 -0.5192 0.0079 -0.7455 0.0000 0.0062 0.1074 -0.0043 -0.0104 17 FE 3d0 0.0372 -0.2259 -0.0039 0.8657 0.0006 -0.0090 0.1090 -0.0004 -0.0046 18 FE 3d0 0.1457 0.3445 0.0093 -1.5574 -0.0022 0.0139 -0.1287 0.0010 0.0071 19 FE 3d0 -1.8153 -0.6257 -0.0181 2.0275 0.0071 -0.0130 -0.2277 -0.0080 -0.0101 20 FE 3d1+ -0.0032 0.0013 0.3380 -0.0014 -0.4685 -0.5209 -0.0043 0.0387 -0.1881 21 FE 3d1+ 0.0100 -0.0057 -1.0254 0.0061 0.8232 1.2873 0.0085 -0.0690 0.3956 22 FE 3d1+ -0.0318 0.0083 1.0854 0.0061 -0.7515 -0.1928 -0.0053 0.4870 -0.2083 23 FE 3d2+ -0.0017 -0.0007 0.0697 0.0049 -0.6315 0.4892 0.0048 0.1116 0.1591 24 FE 3d2+ 0.0041 0.0046 0.1374 -0.0129 1.4287 -1.1728 -0.0117 -0.2517 -0.3973 25 FE 3d2+ -0.0073 -0.0118 -0.5510 0.0088 -2.0538 0.7016 0.0107 0.7404 0.2507 26 FE 4f0 0.0063 -0.0041 0.0004 0.0109 0.0002 0.0004 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0028 0.0030 -0.0003 -0.0001 -0.0068 28 FE 4f2+ 0.0004 -0.0001 -0.0005 -0.0002 -0.0034 -0.0074 0.0001 -0.0060 0.0022 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0015 0.0001 0.0000 0.0001 -0.0006 0.0002 30 H1 1s 0.0291 0.0843 0.1694 -0.0910 0.0398 -0.4441 0.7816 0.0818 0.7407 31 H1 1s 1.4436 -0.3339 -0.1418 0.1212 0.2219 1.1911 -1.4127 -0.0627 -1.5573 32 H2 1s 0.0608 0.1637 -0.1699 -0.1821 -0.0386 0.4430 1.5218 -0.0798 -0.7715 33 H2 1s 2.9048 -0.6659 0.1556 0.2276 -0.2319 -1.1863 -2.7245 0.0610 1.5976 34 O1 1s -0.0283 -0.0141 0.0185 0.0137 -0.0004 -0.1769 0.0205 -0.0151 0.0267 35 O1 1s -0.0592 -0.0335 0.2501 -0.1153 0.0860 -0.0675 0.2252 -0.0106 0.3294 36 O1 2px -0.2470 0.0908 0.0846 -0.0382 -0.0635 -0.0120 -0.2649 0.0582 -0.3779 37 O1 2px -0.7159 0.0328 0.1125 0.1001 0.0142 -0.5105 0.2407 -0.1423 0.2819 38 O1 2px -1.4556 0.2709 -0.0079 0.1283 -0.0648 -1.0776 0.8161 -0.1237 1.0864 39 O23 1s -0.0576 -0.0286 -0.0200 0.0306 0.0035 0.1761 0.0404 0.0146 -0.0263 40 O23 1s -0.0923 -0.0792 -0.2428 -0.2382 -0.0874 0.0662 0.4332 0.0108 -0.3402 41 O23 2px 0.2459 -0.0895 -0.2235 0.0342 0.2049 -0.0439 0.2534 0.0466 -0.1755 42 O23 2px 0.7200 -0.0329 0.3461 -0.1022 -0.1879 -0.1392 -0.2313 0.0261 0.1152 43 O23 2px 1.4323 -0.2728 -0.5876 -0.1393 -1.5164 -0.4875 -0.7730 0.0055 0.9308 44 O23 2py 0.4273 -0.1516 0.2308 0.0649 -0.1949 0.0062 0.4358 0.0409 -0.3443 45 O23 2py 1.2585 -0.0612 -0.0577 -0.1862 0.1172 -0.5045 -0.3946 -0.1773 0.2558 46 O23 2py 2.5166 -0.4578 0.3544 -0.2423 0.7844 -0.9581 -1.3653 -0.1425 0.7487 47 N1 1s -0.0279 0.1291 -0.1239 0.0400 -0.0523 -0.0195 -0.0023 -0.0130 0.0129 48 N1 2px -0.0883 -0.5763 0.0384 -0.1365 0.2380 0.0218 -0.0398 1.2801 -0.7884 49 N1 2px 0.0403 0.5081 -0.8135 0.3703 0.2469 0.0279 -0.1149 -1.2197 0.6931 50 N1 2py -0.1533 -0.9941 0.7016 -0.2294 0.1762 0.3849 -0.0592 -1.0359 0.0605 51 N1 2py 0.0587 0.8780 -0.7519 0.6497 -0.7392 -0.0752 -0.1972 0.8557 0.2564 52 N1 2pz -0.0767 -0.5066 0.3988 -0.2353 0.2210 0.2645 0.2257 0.5607 0.4592 53 N1 2pz 0.7803 1.4636 -0.8184 -0.0674 -0.1892 -0.1415 -0.0011 -0.5133 -0.1103 54 N2 1s -0.0147 0.0660 0.1221 0.0214 0.0516 0.0190 -0.0014 0.0130 -0.0124 55 N2 2px 0.0885 0.5812 0.6132 0.1452 0.2654 0.3412 0.0352 -0.2612 -0.3546 56 N2 2px -0.0366 -0.5199 -1.0356 -0.3845 -0.5201 -0.0470 0.1221 0.1368 0.5737 57 N2 2pz -0.0405 -0.2567 -0.3911 -0.1257 -0.2185 -0.2594 0.1080 -0.5686 -0.4846 58 N2 2pz 0.3774 0.7411 0.8068 -0.0232 0.1869 0.1401 -0.0050 0.5258 0.1410 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1156 -1.5333 -0.9073 -0.7962 -0.7490 -0.7165 -0.9874 -1.0394 -0.1545 -0.0702 1 FE 2py -0.1581 -0.0091 0.0131 -0.0113 -0.0050 0.0001 0.0023 0.0013 0.0055 -0.0048 2 FE 2py -1.0485 -0.0637 0.0935 -0.0811 -0.0355 0.0004 0.0167 0.0096 0.0402 -0.0351 3 FE 2py -0.5500 -0.0195 0.0318 -0.0637 -0.0512 0.0015 -0.0128 0.0014 -0.0189 -0.0269 4 FE 2py -0.0053 0.0478 -0.0767 0.1072 0.0646 -0.0020 0.0089 -0.0166 0.5484 1.0342 5 FE 2py -0.0002 -0.0026 -0.0070 0.2161 0.2189 -0.0076 0.0704 0.0035 -1.9042 -1.4195 6 FE 3d2- -0.0012 -0.0200 0.0407 0.0891 -0.0333 0.0035 -0.7164 1.0492 -0.0222 0.0557 7 FE 3d2- -0.0004 -0.0175 0.0171 0.0847 -0.0094 0.0022 -0.1858 0.2785 -0.0161 -0.0365 8 FE 3d2- 0.0012 -0.0078 0.0445 0.1705 0.1496 -0.0046 0.1139 -0.0062 0.0903 0.9270 9 FE 3d1- -0.0013 -0.0318 0.1216 0.0480 0.0809 -0.0037 -1.0652 -0.7027 0.0090 0.0386 10 FE 3d1- -0.0004 -0.0307 0.0644 0.0641 0.0925 -0.0036 -0.2682 -0.1820 -0.0336 -0.0474 11 FE 3d1- -0.0015 0.0006 0.0286 0.1401 0.1490 -0.0056 0.0921 0.0186 0.2552 -0.1874 12 FE 4f3- 0.0014 0.0000 0.0000 0.0005 0.0002 -0.0035 0.0002 0.0000 0.0000 0.0002 13 FE 4f2- 0.0011 0.0018 -0.0023 -0.0015 0.0037 -0.0003 -0.0011 0.0006 0.0000 -0.0010 14 FE 4f1- 0.0010 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0005 0.0001 -0.0001 0.0012 15 H2 1s -0.0004 -0.1720 -0.3298 -0.0235 0.0730 -0.0040 -0.0559 -0.0143 0.0067 -0.0650 16 H2 1s -0.0016 -0.0208 -0.1386 -0.1593 -0.0936 0.0016 -0.0967 -0.0083 0.1337 0.6346 17 O1 2py -0.0008 0.0039 -0.0745 0.2960 -0.3832 -0.3317 -0.0014 -0.0757 0.0511 0.0724 18 O1 2py -0.0017 0.0013 -0.0574 0.2338 -0.3312 -0.2799 -0.0060 -0.0753 0.0080 0.0870 19 O1 2py -0.0002 0.0007 -0.0110 -0.0912 -0.1915 -0.0772 -0.0571 -0.0101 0.3541 -0.3765 20 O23 1s -0.0069 0.6254 -0.0951 -0.0519 0.0170 -0.0029 -0.1018 -0.0027 0.0658 -0.0859 21 O23 1s 0.0099 -0.7349 0.1687 -0.0093 -0.1769 0.0097 0.1565 -0.0085 -0.3557 0.0723 22 O23 2px 0.0039 0.0230 0.4071 -0.2050 0.2174 -0.6353 0.0667 0.0763 0.0083 -0.1528 23 O23 2px 0.0029 0.0021 0.3354 -0.1871 0.1661 -0.5354 0.0780 0.0760 0.0970 -0.1332 24 O23 2px 0.0000 0.0105 0.0632 -0.0069 0.0630 -0.1530 0.0466 0.0094 0.0748 1.9179 25 O23 2py 0.0055 0.0498 0.5584 0.1972 -0.2758 0.3757 0.1124 -0.0195 0.1173 -0.1216 26 O23 2py 0.0015 0.0085 0.4670 0.1093 -0.2774 0.3174 0.1230 -0.0193 0.1842 -0.0602 27 O23 2py -0.0001 0.0196 0.0890 -0.2025 -0.2489 0.0956 -0.0332 -0.0042 0.8367 2.5969 28 N1 1s -0.0028 -0.0014 0.0099 0.1456 0.1292 -0.0042 0.0316 0.0054 0.0370 -0.0071 29 N1 2px 0.0020 0.0004 -0.0231 -0.3710 -0.3293 0.0060 -0.0963 -0.0049 0.0424 -0.0956 30 N1 2px 0.0014 0.0043 -0.0304 -0.3909 -0.3306 0.0130 -0.1459 -0.0141 0.1774 -0.4800 31 N1 2py 0.0032 0.0019 -0.0405 -0.6357 -0.5576 0.0207 -0.1648 -0.0206 -0.0612 0.0851 32 N1 2py 0.0048 -0.0093 -0.0347 -0.7840 -0.6835 0.0203 -0.2769 -0.0226 0.1881 0.3993 33 N1 2pz 0.0028 0.0006 -0.0302 -0.5360 -0.4564 0.0144 -0.1365 -0.0196 0.0194 0.1696 34 N1 2pz 0.0032 -0.0008 -0.0376 -0.5659 -0.5266 0.0178 -0.2116 -0.0171 0.1483 0.5236 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0030 0.0009 -0.0060 -0.0675 0.1265 36 N2 2py 0.0013 -0.0084 0.0091 -0.0542 -0.0559 0.0036 -0.0122 0.0009 -0.0600 0.6203 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0090 -0.0013 0.0532 0.0733 0.1262 0.2104 0.2197 0.2881 0.7790 1 FE 2py -0.0018 -0.0098 0.0005 -0.0033 0.0000 0.0276 0.0079 -0.0011 0.0172 0.0266 2 FE 2py -0.0133 -0.0717 0.0035 -0.0241 -0.0002 0.2028 0.0578 -0.0077 0.1272 0.2007 3 FE 2py -0.0144 -0.0249 0.0015 0.0103 0.0002 0.1543 0.0511 -0.0548 0.0816 -0.1229 4 FE 2py -0.1369 0.5763 -0.0297 0.0460 -0.0027 -2.4499 -0.7647 1.1584 0.1161 0.0786 5 FE 2py 0.7356 -2.0995 0.0751 -1.4608 -0.0285 -0.0357 0.0063 -0.8289 -1.5165 -0.6007 6 FE 3d2- 0.0413 0.0420 -0.0016 0.0337 0.0006 0.0370 0.1481 0.0247 -0.0716 0.0657 7 FE 3d2- 0.0494 0.0514 -0.0025 0.0648 0.0014 -0.0637 0.1479 -0.0678 -0.0500 0.1194 8 FE 3d2- -0.4300 -0.9018 0.0389 -0.9768 -0.0249 0.1858 -3.2087 -0.3036 2.0714 -0.5296 9 FE 3d1- -0.0832 -0.0348 0.0019 -0.0149 -0.0003 0.0653 -0.0645 -0.0784 -0.0789 -0.3332 10 FE 3d1- -0.0227 -0.0309 0.0012 -0.0244 -0.0004 -0.0994 -0.1269 -0.0456 -0.0613 1.0374 11 FE 3d1- 0.1221 0.6488 -0.0255 0.9348 0.0195 -0.0928 2.0688 -0.4104 1.3759 -1.0975 12 FE 4f3- -0.0006 0.0003 0.0022 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0007 -0.0004 13 FE 4f2- -0.0028 -0.0018 0.0001 0.0004 -0.0007 0.0022 0.0023 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0023 0.0001 0.0015 0.0000 0.0020 -0.0001 -0.0063 0.0018 -0.0039 15 H2 1s 0.0803 0.0146 -0.0012 -0.0684 -0.0011 0.0246 0.0327 0.3037 0.0389 0.2925 16 H2 1s -0.4293 0.3022 -0.0108 -0.1109 -0.0032 0.3877 -0.0744 4.0790 1.2728 -0.2582 17 O1 2py 0.0465 -0.0929 -0.0635 -0.0798 0.0652 0.0210 0.1626 -0.0130 0.0378 0.1822 18 O1 2py 0.0703 -0.1542 -0.1381 -0.1650 0.2006 -0.0046 0.4350 -0.0688 0.0304 -0.1919 19 O1 2py -0.1433 1.4022 0.6059 1.7723 -1.2742 0.6004 1.1331 0.4139 0.0411 0.3854 20 O23 1s 0.0586 -0.0754 0.0026 -0.0552 -0.0009 0.0871 0.0422 0.0627 0.1332 0.0324 21 O23 1s -0.0521 0.1655 -0.0090 0.1842 0.0046 -0.9664 -0.1678 -0.5916 -1.9576 0.4305 22 O23 2px 0.0497 0.0853 -0.1194 0.0043 0.1165 -0.0406 -0.1826 0.2047 0.0060 -0.2309 23 O23 2px 0.0647 0.1607 -0.2564 -0.0118 0.3558 -0.0824 -0.5412 0.6916 -0.0156 0.0626 24 O23 2px -1.0600 -0.4944 1.1597 -0.8054 -2.2999 -0.1886 -1.3580 1.4490 1.7976 -0.3328 25 O23 2py 0.1807 -0.0225 0.0664 -0.1444 -0.0702 -0.0287 0.0085 0.3293 0.0874 -0.0394 26 O23 2py 0.2549 0.0039 0.1407 -0.3264 -0.2119 -0.1555 -0.0646 1.0612 0.0311 -0.2701 27 O23 2py -2.1271 1.7911 -0.7102 1.9884 1.3521 0.8839 -0.0899 3.3341 3.2033 0.1890 28 N1 1s -0.0219 -0.0310 0.0017 -0.0466 -0.0007 0.1088 0.0137 0.0102 -0.1267 0.2115 29 N1 2px -0.2434 0.0400 0.3524 -0.0621 0.3079 -0.1209 0.1035 0.0716 -0.0981 -0.6920 30 N1 2px -0.5995 0.3661 1.0118 0.1266 1.2921 -1.2417 1.3538 0.2784 -0.0516 0.7313 31 N1 2py -0.0192 0.3857 -0.2199 -0.2154 -0.1832 0.0253 -0.0258 -0.0156 -0.0815 -0.8290 32 N1 2py -0.0769 1.3649 -0.6500 -0.6035 -0.7577 -0.8051 -0.3304 -0.2389 0.9562 1.6536 33 N1 2pz 0.2075 -0.1589 0.0059 0.3966 0.0075 0.0498 -0.0917 0.1790 -0.2438 -0.6770 34 N1 2pz 0.5866 -0.4969 0.0176 1.5050 0.0290 -0.7272 -1.2579 0.6298 0.1576 1.4027 35 N2 2py 0.2046 0.1819 0.1973 -0.0663 0.1765 0.1149 -0.1024 -0.0697 0.0445 0.1847 36 N2 2py 0.4906 0.4329 0.5787 -0.4616 0.7311 0.6650 -1.3365 -0.3599 0.5242 0.1925 Orbital 21 22 23 24 25 26 Energy 0.9042 1.1538 1.2349 1.2652 1.2773 1.2932 1 FE 2py 0.0146 -0.0116 -0.0149 -0.0001 0.0036 0.0001 2 FE 2py 0.1108 -0.0892 -0.1145 -0.0005 0.0277 0.0010 3 FE 2py -0.0545 0.0937 0.0869 -0.0011 -0.0087 0.0002 4 FE 2py -0.0740 -0.8556 0.0134 0.0009 0.3552 0.0016 5 FE 2py -0.6497 0.4623 0.3108 -0.0009 -0.7123 -0.0074 6 FE 3d2- -0.5988 -0.4921 -0.1115 -0.0027 -0.1623 0.0001 7 FE 3d2- 1.4222 1.1790 0.2583 0.0068 0.4044 0.0004 8 FE 3d2- -2.0490 -0.7047 -0.7436 0.0270 -0.2501 -0.0167 9 FE 3d1- 0.4470 -0.5152 0.0342 0.0079 -0.1860 -0.0071 10 FE 3d1- -0.8352 1.2748 -0.0661 -0.0217 0.3959 0.0184 11 FE 3d1- 0.7471 -0.1874 0.4883 -0.0063 -0.1975 -0.0044 12 FE 4f3- 0.0000 -0.0004 0.0001 -0.0188 -0.0001 0.0012 13 FE 4f2- -0.0037 0.0074 0.0060 0.0007 -0.0017 0.0000 14 FE 4f1- 0.0022 0.0027 0.0000 -0.0001 -0.0066 0.0000 15 H2 1s 0.0684 0.7879 -0.1161 0.0288 -1.2723 -0.0286 16 H2 1s 0.4014 -2.0955 0.0588 -0.0467 2.6371 0.0559 17 O1 2py -0.1606 -0.0283 0.0144 0.5808 0.0270 -0.1940 18 O1 2py 0.1244 0.0804 0.0593 -0.7836 -0.0350 0.2439 19 O1 2py 0.9860 0.0341 0.0474 0.5962 0.2522 0.0756 20 O23 1s -0.0051 0.3061 0.0293 -0.0065 -0.0438 0.0029 21 O23 1s 0.1534 0.1223 0.0275 0.0060 -0.5683 -0.0083 22 O23 2px 0.1936 0.0139 0.0486 0.9475 -0.3100 -0.3058 23 O23 2px -0.1098 -0.5083 -0.1882 -1.2524 0.2136 0.3682 24 O23 2px -0.7875 -0.9745 -0.1528 1.0035 0.7298 0.1417 25 O23 2py 0.0194 -0.0232 0.0957 -0.5330 -0.5596 0.1611 26 O23 2py 0.0516 -0.7318 -0.1833 0.7241 0.4012 -0.2072 27 O23 2py 0.6130 -1.6117 -0.2030 -0.6034 1.7070 -0.0431 28 N1 1s 0.0925 -0.0321 -0.0233 -0.0014 0.0213 0.0012 29 N1 2px -0.1857 0.3894 -1.0194 0.4466 0.0300 1.3385 30 N1 2px 0.7487 -0.0763 0.8401 -0.4753 0.2705 -1.0503 31 N1 2py -0.4507 0.4544 0.0909 -0.2301 -0.7486 -0.7723 32 N1 2py 0.6253 -0.0461 -0.2400 0.2323 1.0095 0.6237 33 N1 2pz -0.3943 0.4399 0.9675 -0.0201 0.8671 -0.0103 34 N1 2pz 0.3389 -0.2371 -0.8976 0.0208 -0.2666 0.0108 35 N2 2py -0.0649 -0.1098 0.9552 0.2470 -0.4146 0.7608 36 N2 2py -0.3352 0.0435 -0.8708 -0.2460 0.2787 -0.6120 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6850 -3.1207 -3.1118 -0.8762 -0.7865 -0.7747 -0.7521 -0.9986 -0.9780 -0.8999 1 FE 1s -0.6134 -0.0008 0.0004 -0.0963 -0.0004 -0.0011 -0.0180 -0.0008 0.0004 0.0079 2 FE 1s -1.0884 0.0002 0.0002 -0.2032 -0.0010 -0.0024 -0.0399 -0.0012 0.0011 0.0135 3 FE 1s -0.7201 -0.0076 0.0024 -0.1910 -0.0013 -0.0023 -0.0393 -0.0043 -0.0005 0.0358 4 FE 1s -0.0267 0.0212 -0.0061 0.1357 0.0349 0.0012 0.5309 0.0215 0.0026 -0.1909 5 FE 1s 0.0256 0.0195 -0.0030 0.2325 -0.0686 0.0030 -1.2003 -0.0131 0.0004 0.1190 6 FE 1s 0.0003 0.0053 -0.0014 -0.1004 0.0066 -0.0013 0.0750 0.0012 0.0004 -0.0110 7 FE 2px 0.0000 -0.0500 -0.1499 -0.0001 -0.0195 -0.0034 0.0013 0.0025 -0.0001 0.0003 8 FE 2px -0.0001 -0.3317 -0.9948 -0.0008 -0.1396 -0.0242 0.0090 0.0181 -0.0004 0.0022 9 FE 2px -0.0001 -0.1739 -0.5229 0.0000 -0.0620 -0.0439 0.0043 -0.0088 -0.0049 -0.0012 10 FE 2px 0.0000 0.0009 -0.0016 0.0019 0.1803 -0.1127 -0.0097 -0.0879 -0.0109 -0.0110 11 FE 2px 0.0002 0.0006 0.0011 -0.0036 0.1945 0.3927 -0.0129 0.0966 0.0288 0.0117 12 FE 2pz 0.0000 0.1499 -0.0498 -0.0048 0.0010 0.0000 0.0142 -0.0001 0.0000 0.0007 13 FE 2pz 0.0001 0.9943 -0.3307 -0.0344 0.0070 -0.0003 0.1017 -0.0005 -0.0001 0.0047 14 FE 2pz -0.0006 0.5261 -0.1754 -0.0658 0.0066 -0.0007 0.0951 0.0010 0.0003 -0.0076 15 FE 2pz 0.0051 -0.0202 0.0046 0.3789 -0.0489 0.0030 -0.6428 -0.0199 -0.0039 0.1674 16 FE 2pz -0.0057 -0.0099 0.0022 0.2312 -0.0064 0.0026 -0.0234 -0.0010 -0.0009 0.0075 17 FE 3d0 -0.0011 0.0009 -0.0004 -0.0435 -0.0064 -0.0026 -0.1180 0.1506 0.0268 -1.2454 18 FE 3d0 -0.0018 0.0060 -0.0018 -0.0312 -0.0014 -0.0014 -0.0348 0.0476 0.0086 -0.4010 19 FE 3d0 -0.0039 0.0130 -0.0037 -0.3230 0.0360 -0.0034 0.4980 0.0100 0.0015 -0.0903 20 FE 3d1+ -0.0001 -0.0006 -0.0019 -0.0016 -0.0391 0.1205 0.0028 -0.8308 -0.9486 -0.1208 21 FE 3d1+ -0.0010 -0.0007 -0.0019 -0.0034 -0.0021 0.1296 -0.0003 -0.2003 -0.2917 -0.0308 22 FE 3d1+ 0.0005 -0.0013 -0.0022 -0.0051 0.1147 0.4224 -0.0086 0.1858 0.0550 0.0232 23 FE 3d2+ -0.0001 0.0000 0.0000 0.0015 0.0808 -0.1091 -0.0060 0.9621 -0.8038 0.0991 24 FE 3d2+ -0.0005 0.0000 -0.0001 0.0006 0.0289 -0.1030 -0.0022 0.2387 -0.2532 0.0239 25 FE 3d2+ 0.0002 0.0009 0.0020 -0.0007 0.0663 0.0091 -0.0044 -0.0271 0.0043 -0.0032 26 FE 4f0 0.0002 0.0009 -0.0005 0.0012 0.0006 0.0012 0.0035 0.0003 0.0001 -0.0007 27 FE 4f1+ 0.0000 -0.0012 0.0005 -0.0005 -0.0007 0.0006 0.0004 0.0001 -0.0001 0.0000 28 FE 4f2+ 0.0000 0.0002 -0.0001 0.0007 -0.0030 0.0003 -0.0004 0.0009 -0.0002 0.0002 29 FE 4f3+ 0.0001 0.0003 -0.0006 0.0012 0.0002 0.0000 0.0033 0.0001 0.0000 -0.0007 30 O1 2pz -0.0007 -0.0032 -0.0031 0.1766 0.4311 -0.2069 0.2446 -0.0972 0.0113 -0.0678 31 O1 2pz 0.0001 -0.0029 -0.0030 0.1439 0.3696 -0.1359 0.1978 -0.0950 0.0101 -0.0601 32 O1 2pz -0.0017 0.0020 -0.0016 -0.1779 -0.0101 -0.2103 0.3532 -0.0627 -0.0199 -0.0570 33 O23 2pz -0.0011 -0.0028 0.0051 0.3352 -0.3808 0.2143 0.5691 0.1181 -0.0082 -0.1005 34 O23 2pz 0.0004 -0.0020 0.0043 0.2742 -0.3290 0.1422 0.4655 0.1134 -0.0075 -0.0860 35 O23 2pz -0.0029 0.0055 -0.0010 -0.3638 0.0804 0.2052 0.7018 0.0799 0.0224 -0.0892 36 N1 1s -0.0021 0.0020 -0.0023 0.1149 0.0388 0.1058 -0.1025 0.0186 0.0050 0.0113 37 N1 2px -0.0002 -0.0014 0.0015 -0.2798 -0.0841 -0.2590 0.2534 -0.0542 -0.0255 -0.0257 38 N1 2px 0.0003 -0.0004 0.0023 -0.2676 -0.2291 -0.4664 0.2846 -0.1385 -0.0375 -0.0470 39 N1 2py -0.0003 -0.0023 0.0029 -0.4841 -0.1773 -0.4539 0.4407 -0.0953 -0.0160 -0.0441 40 N1 2py 0.0009 -0.0009 0.0030 -0.4667 -0.1351 -0.4305 0.4740 -0.1207 -0.0346 -0.0666 41 N1 2pz -0.0003 -0.0017 0.0023 -0.3936 -0.1453 -0.3733 0.3426 -0.0746 -0.0248 -0.0500 42 N1 2pz 0.0015 -0.0042 0.0035 -0.4247 -0.1597 -0.4557 0.4325 -0.1353 -0.0380 -0.0487 43 N2 1s -0.0011 0.0017 0.0010 0.0589 -0.0497 -0.1037 -0.0464 -0.0203 -0.0053 0.0021 44 N2 2px -0.0001 0.0023 0.0015 0.2870 -0.2501 -0.5129 -0.2299 -0.1166 -0.0281 0.0049 45 N2 2px -0.0008 0.0020 0.0028 0.2769 -0.2892 -0.5957 -0.2480 -0.1841 -0.0504 0.0072 46 N2 2pz 0.0000 -0.0015 -0.0012 -0.2019 0.1821 0.3661 0.1534 0.0818 0.0263 -0.0105 47 N2 2pz 0.0011 -0.0032 -0.0012 -0.2186 0.2043 0.4475 0.1958 0.1411 0.0393 0.0014 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1795 -0.1374 -0.1045 -0.0339 -0.0259 -0.0014 -0.0007 0.0699 0.0842 0.1358 1 FE 1s -0.0149 0.0000 -0.0099 -0.0006 -0.0063 0.0300 -0.0100 0.1692 -0.0013 -0.0012 2 FE 1s -0.0298 0.0000 -0.0172 -0.0011 0.0010 0.0666 -0.0223 0.3240 -0.0023 -0.0019 3 FE 1s -0.0483 0.0000 -0.0438 -0.0026 -0.0741 0.0794 -0.0263 0.6337 -0.0055 -0.0058 4 FE 1s 0.4290 -0.0007 0.5231 0.0059 0.9671 0.5911 -0.2024 -4.5270 0.0356 0.0406 5 FE 1s -6.6811 -0.0216 -7.7594 0.2163 5.8782 -12.6003 4.2524 1.4546 0.1981 0.3873 6 FE 1s 0.9059 0.0275 -8.2357 0.0787 3.3618 -4.2733 1.4372 0.3182 0.0198 0.0389 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 0.0008 0.0026 -0.0003 -0.0137 -0.0220 8 FE 2px 0.0002 -0.0183 0.0000 -0.0069 0.0002 0.0058 0.0191 -0.0018 -0.1004 -0.1617 9 FE 2px 0.0000 -0.0127 -0.0001 -0.0321 0.0002 -0.0102 -0.0286 -0.0008 -0.0969 -0.1003 10 FE 2px -0.0020 0.1930 0.0005 0.6197 -0.0026 0.2221 0.6128 0.0283 2.3483 1.6508 11 FE 2px -0.0150 4.1467 0.0202 2.3601 0.0010 0.6630 1.9012 -0.0017 0.8897 -2.5283 12 FE 2pz -0.0050 0.0000 -0.0031 -0.0001 -0.0005 0.0099 -0.0033 0.0123 0.0001 0.0003 13 FE 2pz -0.0361 0.0001 -0.0223 -0.0007 -0.0033 0.0723 -0.0244 0.0903 0.0005 0.0021 14 FE 2pz 0.0228 0.0001 0.0175 0.0007 -0.0103 -0.0779 0.0263 0.0347 0.0009 0.0023 15 FE 2pz -0.3357 -0.0038 -0.2486 -0.0124 -0.0020 1.3378 -0.4535 -1.4886 -0.0327 -0.0770 16 FE 2pz 3.3045 0.0054 5.0881 -0.1180 -3.2250 7.5454 -2.5440 -0.5112 -0.0613 -0.1126 17 FE 3d0 -0.0367 0.0002 -0.0406 -0.0008 -0.0830 0.0641 -0.0218 -0.0178 0.0004 0.0010 18 FE 3d0 0.0018 -0.0001 -0.0080 0.0003 -0.0460 -0.0149 0.0048 -0.0323 0.0011 0.0009 19 FE 3d0 0.5649 0.0039 0.4815 0.0112 -0.3649 -2.1605 0.7337 0.9360 0.0064 0.0126 20 FE 3d1+ 0.0006 -0.0504 0.0001 0.0598 -0.0002 0.0017 0.0053 -0.0039 -0.0072 -0.0831 21 FE 3d1+ -0.0005 -0.0026 -0.0005 0.0441 -0.0013 0.0019 0.0001 0.0083 -0.0012 0.0510 22 FE 3d1+ 0.0007 -0.6881 -0.0039 -0.5072 0.0065 -0.0693 -0.2075 0.0037 0.0840 0.0996 23 FE 3d2+ 0.0003 0.0047 0.0003 0.0944 -0.0005 -0.0047 -0.0159 -0.0017 -0.0035 0.0579 24 FE 3d2+ 0.0000 -0.0204 -0.0001 0.0307 -0.0002 -0.0021 -0.0079 0.0028 -0.0028 0.0076 25 FE 3d2+ -0.0022 0.4679 0.0032 0.2386 0.0075 0.1162 0.3293 0.0072 0.3172 -1.0748 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0005 0.0006 -0.0001 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0004 0.0028 -0.0006 -0.0002 -0.0009 28 FE 4f2+ 0.0000 0.0009 -0.0002 -0.0024 -0.0007 -0.0006 -0.0020 -0.0003 0.0006 0.0019 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 -0.0004 0.0016 0.0007 -0.0001 30 O1 2pz -0.0283 -0.0583 -0.0017 0.0447 0.0760 0.0867 0.0654 0.0724 0.0536 -0.1196 31 O1 2pz -0.0426 -0.0723 -0.0084 0.0464 0.1221 0.1615 0.0752 0.0660 0.1452 -0.2775 32 O1 2pz 0.4432 -0.5539 0.3780 -0.7402 -0.7707 -1.2640 -0.6510 0.8555 -2.4832 1.0664 33 O23 2pz -0.0573 0.0577 -0.0027 -0.0462 0.1522 0.0858 -0.1234 0.1451 -0.0562 0.1177 34 O23 2pz -0.0861 0.0717 -0.0158 -0.0498 0.2447 0.2036 -0.1988 0.1329 -0.1488 0.2765 35 O23 2pz 0.8761 0.5623 0.7649 0.7369 -1.5263 -1.5063 1.5908 1.7609 2.4351 -1.1601 36 N1 1s -0.0499 -0.0115 -0.0334 0.0045 0.0258 0.1102 -0.0249 0.0976 -0.0210 -0.0941 37 N1 2px 0.0046 0.1101 0.0083 -0.3599 -0.0874 -0.1742 -0.2550 -0.1391 0.3186 -0.0704 38 N1 2px 0.0000 0.0159 0.0049 -1.0673 -0.3175 -0.5461 -0.7868 -0.6530 1.5267 -0.0176 39 N1 2py 0.0101 -0.0925 0.0147 0.2509 -0.1566 -0.1607 -0.0503 -0.2415 -0.1040 0.0360 40 N1 2py 0.0042 -0.2804 0.0124 0.8145 -0.5600 -0.4897 -0.0950 -1.1268 -0.1973 0.6041 41 N1 2pz 0.1214 -0.0138 0.1818 -0.1626 0.3218 -0.2298 0.2817 -0.0755 -0.0767 0.0955 42 N1 2pz 0.0101 -0.0961 0.1690 -0.4349 0.9206 -0.5052 0.8483 -0.5639 -0.2062 1.0696 43 N2 1s -0.0252 0.0116 -0.0168 -0.0064 0.0127 0.0498 -0.0293 0.0496 0.0194 0.0929 44 N2 2px -0.0054 -0.0245 -0.0084 0.0344 0.0892 0.0018 -0.2483 0.1411 0.0662 -0.0056 45 N2 2px -0.0003 -0.2348 -0.0071 0.1675 0.3207 0.0323 -0.7223 0.6675 0.5846 0.5241 46 N2 2pz 0.0615 0.0124 0.0921 0.1699 0.1607 -0.2057 -0.1350 -0.0368 0.0768 -0.0955 47 N2 2pz 0.0068 0.0909 0.0884 0.4563 0.4627 -0.5553 -0.4921 -0.2834 0.2002 -1.0872 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1695 0.2088 0.2657 0.3377 0.3433 0.7400 0.7864 0.9673 1.2013 1.2177 1 FE 1s -0.0455 0.0458 -0.0005 0.1476 0.0392 -0.0001 0.0108 -0.0006 0.0248 0.1199 2 FE 1s -0.1049 0.0549 -0.0011 0.2886 0.0772 0.0011 -0.0771 0.0013 0.0691 0.3260 3 FE 1s -0.0982 0.3243 -0.0007 0.5838 0.1524 -0.0075 0.4913 -0.0095 0.0393 0.2096 4 FE 1s -0.6061 -3.9087 0.0024 -3.5146 -0.9170 0.0648 -3.6992 0.0430 -0.4237 -2.1644 5 FE 1s -27.1567 29.5553 -0.1607 -5.7719 -1.7154 -0.1958 9.9658 -0.0750 -1.1408 -4.9647 6 FE 1s -2.2227 1.3882 -0.0138 -0.9976 -0.2759 0.0027 -0.2604 0.0036 0.0572 0.3724 7 FE 2px -0.0001 -0.0001 -0.0092 0.0086 -0.0322 -0.0261 -0.0004 0.0059 -0.0047 0.0008 8 FE 2px -0.0007 -0.0004 -0.0676 0.0638 -0.2380 -0.1969 -0.0029 0.0444 -0.0356 0.0065 9 FE 2px -0.0011 0.0004 -0.0822 0.0547 -0.2138 0.1107 -0.0006 -0.0058 0.0790 -0.0154 10 FE 2px 0.0085 0.0034 1.6283 -1.1572 4.3936 -0.8225 -0.0044 -0.4908 -0.4636 0.0842 11 FE 2px -0.0267 0.0115 0.8754 -0.4850 1.7662 1.2173 0.0277 0.0824 0.3702 -0.0744 12 FE 2pz -0.0114 0.0122 -0.0001 -0.0238 -0.0062 0.0009 -0.0402 0.0002 -0.0013 -0.0058 13 FE 2pz -0.0835 0.0897 -0.0010 -0.1753 -0.0454 0.0068 -0.3033 0.0018 -0.0099 -0.0443 14 FE 2pz -0.1572 0.0328 -0.0025 -0.2792 -0.0765 -0.0031 0.0907 -0.0002 -0.0353 -0.1661 15 FE 2pz 4.8216 0.7483 0.0520 6.6280 1.7700 -0.0315 1.9361 -0.0180 0.7630 3.6766 16 FE 2pz 7.3721 -6.6860 0.0413 1.9758 0.5689 0.0121 -0.5499 0.0065 0.1582 0.5483 17 FE 3d0 0.0202 0.1157 -0.0007 -0.1934 -0.0521 -0.0002 -0.1410 0.0036 0.1465 0.6817 18 FE 3d0 -0.0134 0.1543 -0.0004 -0.0489 -0.0123 0.0013 0.2814 -0.0067 -0.4098 -1.9086 19 FE 3d0 -2.4976 -8.2254 -0.0128 -2.0420 -0.5211 0.0703 -3.9701 0.0308 0.1224 0.3667 20 FE 3d1+ 0.0004 -0.0009 -0.1281 -0.0055 0.0057 0.2383 0.0037 -0.3673 -0.7136 0.1445 21 FE 3d1+ -0.0009 0.0032 -0.0730 -0.0149 0.0950 -0.8095 -0.0145 0.7896 1.6500 -0.3313 22 FE 3d1+ 0.0024 -0.0149 3.0890 1.1726 -4.5170 1.6191 0.0227 -1.3166 -0.5689 0.1196 23 FE 3d2+ 0.0016 -0.0007 -0.1491 -0.0059 0.0168 -0.1360 -0.0061 -0.7506 0.3111 -0.0607 24 FE 3d2+ -0.0006 0.0003 -0.1745 0.0057 0.0008 0.4820 0.0168 1.6304 -0.7166 0.1382 25 FE 3d2+ -0.0280 0.0037 4.9944 -0.1227 0.3204 0.0690 -0.0015 -2.0321 -0.0878 0.0141 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0033 -0.0017 0.0004 -0.0038 0.0000 -0.0031 -0.0177 27 FE 4f1+ 0.0008 -0.0003 0.0015 0.0019 -0.0062 0.0011 -0.0002 0.0020 0.0094 -0.0017 28 FE 4f2+ -0.0003 0.0002 0.0024 -0.0012 0.0066 -0.0019 0.0003 -0.0005 -0.0047 0.0009 29 FE 4f3+ 0.0019 -0.0011 -0.0013 0.0052 0.0019 -0.0003 0.0003 0.0004 0.0020 0.0098 30 O1 2pz -0.0830 -0.0033 -0.0813 0.1849 -0.1175 -0.0628 0.0079 -0.0848 0.1727 -0.1706 31 O1 2pz -0.1986 -0.0314 -0.2137 0.4718 -0.4068 -0.0551 0.1839 0.0384 0.2925 0.2712 32 O1 2pz 1.9499 -4.2236 -2.1798 -0.1891 -0.3594 -0.5034 -2.2521 0.7700 0.1383 0.4711 33 O23 2pz -0.1654 -0.0061 0.0807 0.2457 0.2303 0.0635 0.0223 0.0782 -0.2524 -0.2093 34 O23 2pz -0.4003 -0.0614 0.2150 0.5479 0.6775 0.0451 0.3752 -0.0386 -0.0985 0.6545 35 O23 2pz 3.8789 -8.4470 2.2073 -0.6649 0.1922 0.6329 -4.4692 -0.7295 0.1914 0.9771 36 N1 1s 0.0368 -0.0387 0.0045 -0.0514 0.0682 -0.1229 -0.1575 0.0007 -0.0290 -0.0099 37 N1 2px -0.0148 -0.1316 -0.1298 -0.1562 0.0703 0.0229 0.5703 0.1630 0.2263 0.2196 38 N1 2px 0.0268 -1.3069 -2.2640 0.4375 0.5241 -1.0793 -1.1033 0.4413 0.1814 0.1464 39 N1 2py -0.0283 -0.2282 0.1386 -0.2287 -0.0518 0.6917 0.9986 -0.2694 0.3883 0.4080 40 N1 2py 0.0183 -2.2663 2.4015 0.9925 -0.1362 -0.6941 -1.8894 -0.5871 -0.0996 0.3099 41 N1 2pz 0.2398 0.0122 -0.0929 -0.1851 0.0569 0.4864 0.5701 0.1357 0.1963 -0.7347 42 N1 2pz 2.3552 1.9921 -0.9585 0.2511 0.9475 -1.0068 -0.9290 0.1504 -0.0240 0.5062 43 N2 1s 0.0201 -0.0201 -0.0049 0.0049 -0.0795 0.1278 -0.0750 -0.0001 0.0232 -0.0122 44 N2 2px 0.0152 0.1325 0.0567 0.1119 0.0954 0.6475 -0.5566 -0.1493 0.3035 -0.3354 45 N2 2px -0.0084 1.3033 0.9272 -0.4798 -0.2857 -1.2056 1.0581 -0.3065 -0.1270 -0.1471 46 N2 2pz 0.1195 0.0054 0.0928 -0.0527 -0.1207 -0.5038 0.2689 -0.1385 -0.3603 -0.2769 47 N2 2pz 1.1609 0.9960 0.9782 0.4337 -0.7632 1.0382 -0.4362 -0.1457 0.1177 0.2311 Orbital 31 32 33 Energy 1.2808 1.2932 1.2981 1 FE 1s 0.0034 -0.0703 0.0013 2 FE 1s 0.0083 -0.1638 0.0028 3 FE 1s 0.0116 -0.2584 0.0067 4 FE 1s -0.0491 1.1655 -0.0243 5 FE 1s -0.1670 3.3052 -0.0504 6 FE 1s -0.0489 0.8355 -0.0239 7 FE 2px -0.0025 -0.0003 -0.0042 8 FE 2px -0.0189 -0.0024 -0.0325 9 FE 2px 0.0268 0.0041 0.0605 10 FE 2px -0.0259 -0.0046 -0.2202 11 FE 2px -0.5498 -0.0394 -0.4682 12 FE 2pz 0.0002 -0.0010 0.0001 13 FE 2pz 0.0012 -0.0081 0.0011 14 FE 2pz -0.0080 0.1482 -0.0038 15 FE 2pz 0.0910 -1.9598 0.0369 16 FE 2pz 0.0946 -1.7050 0.0406 17 FE 3d0 0.0193 -0.3994 0.0067 18 FE 3d0 -0.0538 1.1192 -0.0189 19 FE 3d0 0.0908 -1.5857 0.0381 20 FE 3d1+ -0.1418 -0.0231 -0.0188 21 FE 3d1+ 0.4224 0.0601 0.1576 22 FE 3d1+ -1.7019 -0.1099 0.2662 23 FE 3d2+ -0.1448 -0.0018 0.0575 24 FE 3d2+ 0.3165 0.0015 -0.2434 25 FE 3d2+ -1.9652 -0.1105 0.1091 26 FE 4f0 -0.0009 0.0088 -0.0006 27 FE 4f1+ 0.0021 0.0006 -0.0028 28 FE 4f2+ 0.0009 -0.0005 -0.0009 29 FE 4f3+ 0.0012 -0.0062 0.0007 30 O1 2pz -0.0836 0.1793 -0.1472 31 O1 2pz 0.1845 -0.4322 0.3484 32 O1 2pz 0.6849 -0.0359 -0.5229 33 O23 2pz 0.0526 0.3608 0.1317 34 O23 2pz -0.1108 -0.9103 -0.3116 35 O23 2pz -0.6804 -0.1590 0.5134 36 N1 1s 0.0105 0.0323 0.0154 37 N1 2px -1.0365 0.2086 -1.4167 38 N1 2px 1.6177 -0.3130 1.4329 39 N1 2py 0.9996 0.5914 0.1375 40 N1 2py -1.3103 -0.8518 -0.0113 41 N1 2pz -0.5861 -1.2205 0.6471 42 N1 2pz 0.8056 1.9325 -0.5399 43 N2 1s -0.0131 0.0149 -0.0166 44 N2 2px 0.4016 -0.2906 -0.5604 45 N2 2px -0.4009 0.4437 0.6737 46 N2 2pz 0.6933 -0.5874 -0.5936 47 N2 2pz -0.9709 0.9063 0.4593 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1149 -0.7833 -0.7718 -1.0596 -0.9830 -0.1376 -0.0346 -0.0006 0.0113 0.0840 1 FE 2py 0.1581 0.0198 -0.0004 -0.0001 -0.0024 -0.0025 -0.0010 -0.0028 -0.0001 0.0141 2 FE 2py 1.0490 0.1421 -0.0028 -0.0010 -0.0179 -0.0183 -0.0069 -0.0206 -0.0005 0.1032 3 FE 2py 0.5508 0.0682 -0.0341 0.0054 0.0087 -0.0127 -0.0320 0.0298 0.0008 0.0984 4 FE 2py 0.0006 -0.1665 -0.1384 0.0142 0.0881 0.1945 0.6158 -0.6394 -0.0162 -2.3843 5 FE 2py -0.0015 -0.2518 0.3591 -0.0266 -0.0968 4.1398 2.3758 -2.0189 -0.0539 -0.8715 6 FE 3d2- 0.0007 0.0534 0.1118 -0.8183 0.9732 -0.0075 -0.0845 -0.0162 0.0002 -0.0023 7 FE 3d2- 0.0001 0.0100 0.1025 -0.2240 0.2379 0.0191 -0.0287 -0.0087 0.0002 -0.0028 8 FE 3d2- 0.0023 0.0685 0.0008 0.0143 -0.0283 -0.4694 -0.2304 0.3574 0.0077 0.3096 9 FE 3d1- 0.0015 0.0282 0.1275 0.9655 0.8332 -0.0479 0.0512 -0.0063 -0.0007 0.0076 10 FE 3d1- 0.0017 -0.0149 0.1292 0.2663 0.2069 -0.0024 0.0416 -0.0009 -0.0004 0.0004 11 FE 3d1- 0.0026 -0.1752 0.4010 -0.0646 -0.1858 -0.6850 -0.5214 0.2149 0.0094 -0.0740 12 FE 4f3- -0.0014 -0.0004 0.0006 -0.0001 -0.0002 0.0005 0.0009 -0.0004 -0.0034 -0.0020 13 FE 4f2- -0.0012 -0.0028 -0.0009 -0.0003 0.0010 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0011 0.0007 0.0007 0.0001 -0.0001 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0067 0.6562 0.4674 0.0050 -0.1778 0.1011 -0.0780 0.1554 0.0038 0.0919 16 O23 2pz -0.0063 0.5742 0.3308 0.0052 -0.1737 0.1261 -0.0818 0.2147 0.0057 0.2463 17 O23 2pz -0.0018 -0.1119 0.3501 -0.0412 -0.1185 0.9672 1.2660 -1.7689 -0.0496 -4.2615 18 N1 1s 0.0026 -0.1063 0.1668 -0.0091 -0.0340 -0.0202 0.0105 -0.0211 -0.0009 0.0361 19 N1 2px -0.0020 0.2744 -0.4123 0.0193 0.0988 -0.0925 0.2449 0.1061 -0.4462 0.1054 20 N1 2px -0.0027 0.2309 -0.3957 0.0329 0.1274 -0.2817 0.7949 0.2695 -1.4958 0.1955 21 N1 2py -0.0032 0.4560 -0.7129 0.0458 0.1706 0.0051 -0.0741 0.4087 0.2641 -0.1953 22 N1 2py -0.0049 0.5810 -0.8761 0.0771 0.2891 -0.3045 -0.1356 1.1984 0.8809 -1.2990 23 N1 2pz -0.0028 0.3875 -0.5869 0.0431 0.1373 -0.0216 -0.2891 -0.3347 -0.0015 0.1302 24 N1 2pz -0.0036 0.4417 -0.7228 0.0683 0.2417 -0.1609 -0.7707 -1.1084 -0.0051 0.3246 25 N2 2py 0.0001 -0.0094 0.0003 0.0062 -0.0002 0.0830 -0.2551 0.1235 -0.2553 -0.1868 26 N2 2py -0.0003 0.0912 -0.0960 0.0102 0.0343 0.0925 -0.7747 0.4022 -0.8571 -0.8110 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1357 0.2645 0.3413 0.7408 0.9686 1.2059 1.2525 1.2807 1.2984 1 FE 2py 0.0221 0.0092 0.0333 -0.0262 -0.0056 -0.0048 -0.0001 -0.0026 0.0041 2 FE 2py 0.1624 0.0675 0.2462 -0.1972 -0.0428 -0.0367 -0.0006 -0.0200 0.0315 3 FE 2py 0.1003 0.0814 0.2185 0.1119 0.0043 0.0806 0.0009 0.0284 -0.0589 4 FE 2py -1.6572 -1.6237 -4.5272 -0.8275 0.4975 -0.4587 -0.0006 -0.0256 0.2111 5 FE 2py 2.5172 -0.8780 -1.8436 1.2156 -0.0973 0.3673 -0.0142 -0.5751 0.4449 6 FE 3d2- 0.0577 -0.1366 0.0161 0.1332 -0.7264 -0.3326 0.0015 0.1418 0.0632 7 FE 3d2- 0.0089 -0.1721 -0.0019 -0.4713 1.6267 0.7511 -0.0024 -0.3153 -0.2567 8 FE 3d2- -1.0685 4.9969 0.3523 -0.0791 -2.0293 0.0805 0.0320 1.9602 0.1956 9 FE 3d1- 0.0828 0.1177 -0.0067 0.2378 0.3602 -0.7208 -0.0035 -0.1329 0.0142 10 FE 3d1- -0.0496 0.0697 -0.0922 -0.8112 -0.8169 1.6771 0.0108 0.4151 -0.1401 11 FE 3d1- -0.0722 -3.0902 4.6627 1.6295 1.3195 -0.5856 -0.0286 -1.6900 -0.3337 12 FE 4f3- 0.0017 -0.0023 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0014 -0.0008 13 FE 4f2- 0.0020 0.0017 0.0066 0.0019 -0.0003 0.0049 -0.0003 -0.0012 -0.0016 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0025 0.0090 0.0000 0.0020 0.0020 15 O23 2pz -0.2086 -0.1396 -0.2761 0.1066 -0.1393 -0.3558 0.0033 0.1388 -0.2361 16 O23 2pz -0.4916 -0.3719 -0.8920 0.0884 0.0719 -0.3979 -0.0091 -0.2940 0.5622 17 O23 2pz 1.9376 -3.7915 -0.5535 0.9529 1.3021 -0.0501 -0.0112 -1.1451 -0.9479 18 N1 1s 0.1604 -0.0082 -0.1367 -0.2187 0.0014 -0.0436 0.0007 0.0229 -0.0272 19 N1 2px -0.0380 -0.1410 -0.0107 0.7157 0.2590 0.3237 -1.3825 1.0594 -0.1230 20 N1 2px -0.6155 -2.3926 0.3986 -0.7289 0.6035 -0.1826 0.9757 -1.3705 -0.0195 21 N1 2py 0.0342 -0.0328 -0.1210 0.8597 0.1312 0.5407 0.7994 0.0973 1.2447 22 N1 2py -0.6661 -0.4883 0.0760 -1.9444 0.2660 -0.0581 -0.5608 0.1040 -1.3921 23 N1 2pz -0.1694 0.1608 -0.1787 0.8630 -0.2529 0.5221 -0.0068 -1.0966 -1.1083 24 N1 2pz -1.8874 1.6884 -1.4591 -1.7842 -0.2439 -0.1329 0.0183 1.5520 0.9075 25 N2 2py 0.0477 0.1054 -0.0513 -0.1900 -0.1591 -0.0065 -0.8309 -0.8271 0.7043 26 N2 2py 0.1928 1.8263 -0.3065 -0.3403 -0.3891 0.1267 0.6049 1.2094 -0.6619 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 222 22 0u0 00 0.123708 0.015304 13 222 20 0u0 20 0.120039 0.014409 33 222 ud 0u0 20 -0.052485 0.002755 36 222 ud 0u0 du -0.054423 0.002962 39 222 ud 0u0 ud -0.092504 0.008557 62 222 02 0u0 02 0.113496 0.012881 85 2ud 22 u20 00 -0.059025 0.003484 88 2ud 22 02u 00 0.063880 0.004081 105 u2d 22 u20 00 -0.067974 0.004620 108 u2d 22 02u 00 -0.053309 0.002842 124 202 22 2u0 00 -0.053797 0.002894 129 202 22 uud 00 -0.058185 0.003385 144 ud2 22 2u0 00 -0.085075 0.007238 151 ud2 22 0u2 00 -0.057409 0.003296 164 022 22 2u0 00 -0.067399 0.004543 169 022 22 uud 00 0.055548 0.003086 186 22u 2d 020 u0 -0.087334 0.007627 210 2u2 2d uu0 d0 0.070937 0.005032 212 2u2 2d 0uu d0 -0.068363 0.004674 230 u22 2d uu0 d0 0.079852 0.006376 232 u22 2d 0uu d0 0.056943 0.003242 255 22u d2 020 0u 0.086754 0.007526 280 2u2 d2 uu0 0d -0.068447 0.004685 282 2u2 d2 0uu 0d 0.066198 0.004382 300 u22 d2 uu0 0d -0.077172 0.005956 302 u22 d2 0uu 0d -0.055357 0.003064 323 222 uu 0u0 dd -0.060218 0.003626 406 22u 2u 020 d0 0.052870 0.002795 593 222 00 0u0 22 0.128931 0.016623 638 2ud 20 u20 20 -0.057346 0.003289 641 2ud 20 02u 20 0.061665 0.003803 677 u2d 20 u20 20 -0.065845 0.004336 680 u2d 20 02u 20 -0.051283 0.002630 715 202 20 2u0 20 -0.052288 0.002734 720 202 20 uud 20 -0.056483 0.003190 754 ud2 20 2u0 20 -0.082559 0.006816 761 ud2 20 0u2 20 -0.055339 0.003062 793 022 20 2u0 20 -0.065289 0.004263 798 022 20 uud 20 0.053716 0.002885 927 u2d ud u20 ud 0.050826 0.002583 1004 ud2 ud 2u0 ud 0.063619 0.004047 1043 022 ud 2u0 ud 0.050341 0.002534 1075 2uu dd u20 du 0.054108 0.002928 1114 u2u dd u20 du 0.059606 0.003553 1168 uu2 dd uuu dd -0.087503 0.007657 1248 2ud 02 u20 02 -0.054135 0.002931 1251 2ud 02 02u 02 0.058718 0.003448 1287 u2d 02 u20 02 -0.062348 0.003887 1330 202 02 uud 02 -0.053332 0.002844 1364 ud2 02 2u0 02 -0.078008 0.006085 1371 ud2 02 0u2 02 -0.052604 0.002767 1403 022 02 2u0 02 -0.061778 0.003817 1408 022 02 uud 02 0.050855 0.002586 1531 u0d 22 22u 00 -0.056976 0.003246 1570 0ud 22 22u 00 -0.062481 0.003904 1610 002 22 2u2 00 -0.080653 0.006505 1665 22u d0 020 2u -0.090909 0.008264 1708 2u2 d0 uu0 2d 0.071980 0.005181 1710 2u2 d0 0uu 2d -0.069251 0.004796 1744 u22 d0 uu0 2d 0.080982 0.006558 1746 u22 d0 0uu 2d 0.057826 0.003344 1785 22u 0d 020 u2 0.086591 0.007498 1825 2u2 0d uu0 d2 -0.070430 0.004960 1827 2u2 0d 0uu d2 0.067850 0.004604 1861 u22 0d uu0 d2 -0.079261 0.006282 1863 u22 0d 0uu d2 -0.056549 0.003198 1938 20u 2d u2d u0 -0.050606 0.002561 1972 udu 2d 220 u0 0.062298 0.003881 2051 uud 2d u2u d0 0.078610 0.006180 2086 u02 2d 2uu d0 0.058030 0.003368 2088 u02 2d uu2 d0 0.054469 0.002967 2122 0u2 2d 2uu d0 0.065126 0.004241 2235 20u d2 u2d 0u 0.050488 0.002549 2269 udu d2 220 0u -0.061838 0.003824 2354 uud d2 u2u 0d -0.076307 0.005823 2389 u02 d2 2uu 0d -0.056297 0.003169 2391 u02 d2 uu2 0d -0.052612 0.002768 2425 0u2 d2 2uu 0d -0.063161 0.003989 3541 22u u0 020 2d 0.052145 0.002719 3697 22u 0u 020 d2 -0.052952 0.002804 4696 2ud 00 u20 22 -0.061565 0.003790 4699 2ud 00 02u 22 0.066255 0.004390 4716 u2d 00 u20 22 -0.070675 0.004995 4719 u2d 00 02u 22 -0.055103 0.003036 4735 202 00 2u0 22 -0.056143 0.003152 4740 202 00 uud 22 -0.060639 0.003677 4755 ud2 00 2u0 22 -0.088618 0.007853 4762 ud2 00 0u2 22 -0.059359 0.003524 4775 022 00 2u0 22 -0.070057 0.004908 4780 022 00 uud 22 0.057584 0.003316 4843 u0d 20 22u 20 -0.054932 0.003018 4863 0ud 20 22u 20 -0.060174 0.003621 4884 002 20 2u2 20 -0.077748 0.006045 5010 002 ud 2u2 ud 0.060004 0.003601 5152 u0d 02 22u 02 -0.052357 0.002741 5172 0ud 02 22u 02 -0.057374 0.003292 5193 002 02 2u2 02 -0.073869 0.005457 5267 20u d0 u2d 2u -0.052882 0.002796 5285 udu d0 220 2u 0.064791 0.004198 5305 02u d0 220 2u 0.051098 0.002611 5332 uud d0 u2u 2d 0.079625 0.006340 5351 u02 d0 2uu 2d 0.058895 0.003469 5353 u02 d0 uu2 2d 0.054956 0.003020 5371 0u2 d0 2uu 2d 0.065967 0.004352 5436 20u 0d u2d u2 0.050207 0.002521 5454 udu 0d 220 u2 -0.061720 0.003809 5501 uud 0d u2u d2 -0.078060 0.006093 5520 u02 0d 2uu d2 -0.057595 0.003317 5522 u02 0d uu2 d2 -0.054038 0.002920 5540 0u2 0d 2uu d2 -0.064601 0.004173 5583 00u 2d 222 u0 -0.058646 0.003439 5644 00u d2 222 0u 0.058793 0.003457 6863 u0d 00 22u 22 -0.059002 0.003481 6866 0ud 00 22u 22 -0.064602 0.004173 6870 002 00 2u2 22 -0.083349 0.006947 6885 00u d0 222 2u -0.061141 0.003738 6892 00u 0d 222 u2 0.058014 0.003366 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 4700.54 8924.14 Integral section 0.00 0.00 Orbital transfm. 2.64 3.12 3-part. density 458.44 495.64 Integral section 0.14 0.98 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .22E+07 .54E+07 .17E+07 .51E+07 CPU sec: 156.4 152.7 149.8 148.7 607.6 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .13E+06 .83E+04 .12E+06 .89E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 6.8 5.1 .40E+03 5.4 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .60E+07 .34E+07 .48E+07 .37E+07 CPU sec: 153.5 132.7 159.1 133.0 578.2 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .25E+06 .88E+04 .58E+05 .13E+05 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 2.3 1.1 1.6 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 2.3 1.1 1.6 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .92E+05 .46E+04 .11E+05 .41E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 3.3 3.3 4.0 3.3 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.6 1.1 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.6 1.1 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 310.3 285.7 309.3 282.0 1187.3 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.011275-0.048707-0.062581-0.220505-0.126947-0.103371-0.176110-0.585108-1.312054 0.010747 2 0.011130-0.048912-0.062946-0.220158-0.127165-0.103660-0.176246-0.585357-1.313314 0.002125 3 0.011123-0.048905-0.062967-0.220162-0.127140-0.103678-0.176256-0.585336-1.313320 0.000678 4 0.011134-0.048890-0.062952-0.220182-0.127133-0.103677-0.176247-0.585324-1.313271 0.000096 5 0.011134-0.048890-0.062954-0.220181-0.127133-0.103677-0.176247-0.585323-1.313273 0.000034 6 0.011134-0.048889-0.062953-0.220183-0.127132-0.103678-0.176247-0.585322-1.313271 0.000018 7 0.011134-0.048890-0.062953-0.220183-0.127133-0.103678-0.176247-0.585323-1.313271 0.000001 8 0.011134-0.048890-0.062953-0.220183-0.127133-0.103678-0.176247-0.585323-1.313271 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00128986 0.00242523 0.00425192 0.00316695 0.01113396 VJTIP -0.00034529 -0.00007452 -0.00018143 -0.00006343 -0.00066466 VJTIM -0.00774938 -0.01654277 -0.00755011 -0.01638269 -0.04822495 ATVX -0.02894012 -0.00854028 -0.01697426 -0.00849849 -0.06295314 AIVX -0.04611578 -0.03962389 -0.09524329 -0.03919989 -0.22018284 VJAIP -0.01692106 -0.01644287 -0.02212780 -0.01484948 -0.07034122 VJAIM -0.01379095 -0.01353758 -0.01736780 -0.01209503 -0.05679136 BVATP -0.00705251 -0.00234949 -0.00691418 -0.00233799 -0.01865417 BVATM -0.01668744 -0.02582623 -0.01665979 -0.02584998 -0.08502344 BJATP -0.02883509 -0.01480004 -0.02385610 -0.01463158 -0.08212282 BJATM -0.03350272 -0.01635164 -0.02797051 -0.01629926 -0.09412413 BJAIP -0.16341731 -0.09375046 -0.09048034 -0.04971945 -0.39736756 BJAIM -0.03390106 -0.04758003 -0.05441392 -0.05205996 -0.18795498 Summed: -0.39596886 -0.29299455 -0.37548763 -0.24882028 -1.31327132 Reference energy: -303.5242897763 E2 (Non-variational): -1.3132713153 Shift correction: -0.0170262502 E2 (Variational): -1.3302975655 Total energy: -304.8545873419 Residual norm: 0.0000000476 Reference weight: 0.72647 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1666307541 One Inactive Excited: -0.3852958355 Two Inactive Excited: -0.7613447257 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.005 0.28382521 0.00003174 -0.00004989 0.00000000 VJTU 1 Mu1.0001 In1.006 -0.28239701 -0.00012048 -0.00006909 0.00000001 VJTU 1 Mu1.0002 In1.006 -0.24009626 0.00000042 0.00000409 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.22042137 -0.00000599 -0.00009897 0.00000000 VJTU 1 Mu1.0004 In1.006 -0.21758623 0.00019911 0.00019250 0.00000004 VJTU 1 Mu1.0005 In1.006 -0.21521014 0.00002616 0.00007744 0.00000000 VJTU 1 Mu1.0006 In1.006 -0.20686796 0.00002856 0.00003125 0.00000000 VJTU 1 Mu1.0007 In1.006 -0.20520989 -0.00001885 -0.00003750 0.00000000 VJTU 1 Mu1.0008 In1.006 -0.19339721 -0.00000638 0.00001165 0.00000000 VJTU 1 Mu1.0009 In1.006 -0.18552511 -0.00008268 -0.00006029 0.00000000 VJTU 1 Mu1.0010 In1.006 -0.17433601 -0.00000422 -0.00001433 0.00000000 VJTU 1 Mu1.0011 In1.006 -0.17170581 0.00009576 0.00010608 0.00000001 VJTU 1 Mu1.0012 In1.006 -0.16889659 0.00021924 0.00020656 0.00000005 VJTU 1 Mu1.0013 In1.006 -0.16778285 -0.00000405 0.00000276 0.00000000 VJTU 1 Mu1.0014 In1.006 -0.16324545 -0.00034963 -0.00028028 0.00000010 VJTU 1 Mu1.0015 In1.006 -0.15485559 -0.00032312 -0.00022587 0.00000007 VJTU 1 Mu1.0016 In1.006 -0.15300377 -0.00039787 -0.00027481 0.00000011 VJTU 1 Mu1.0017 In1.006 -0.14947477 -0.00021924 -0.00014186 0.00000003 VJTU 1 Mu1.0018 In1.006 -0.14810583 0.00059758 0.00039841 0.00000024 VJTU 1 Mu1.0019 In1.006 -0.14655940 0.00057463 0.00039830 0.00000023 VJTU 1 Mu1.0020 In1.006 -0.14521082 -0.00077595 -0.00055100 0.00000043 VJTU 1 Mu1.0021 In1.006 -0.14315583 -0.00079449 -0.00058227 0.00000046 VJTU 1 Mu1.0022 In1.006 -0.14072863 -0.00018812 -0.00011707 0.00000002 VJTU 1 Mu1.0023 In1.006 -0.13890522 0.00032461 0.00032583 0.00000011 VJTU 1 Mu1.0024 In1.006 -0.13729115 0.00094415 0.00071685 0.00000068 VJTU 1 Mu1.0025 In1.006 -0.13542224 -0.00024986 -0.00026012 0.00000006 VJTU 1 Mu1.0026 In1.006 -0.13434041 0.00058996 0.00048362 0.00000029 VJTU 1 Mu1.0027 In1.006 -0.13231162 0.00064184 0.00053801 0.00000035 VJTU 1 Mu1.0028 In1.006 -0.13102159 0.00053183 0.00039951 0.00000021 VJTU 1 Mu1.0029 In1.006 -0.12884088 -0.00089208 -0.00076280 0.00000068 VJTU 1 Mu1.0030 In1.006 -0.12779508 -0.00027728 -0.00020022 0.00000006 VJTU 1 Mu1.0031 In1.006 -0.12671947 0.00011633 0.00006268 0.00000001 VJTU 1 Mu1.0032 In1.006 -0.12370380 0.00023234 0.00027065 0.00000006 VJTU 1 Mu1.0033 In1.006 -0.12290848 -0.00013524 -0.00004448 0.00000001 VJTU 1 Mu1.0034 In1.006 -0.11854314 0.00019141 0.00008636 0.00000002 VJTU 1 Mu1.0035 In1.006 -0.11692838 -0.00022984 -0.00011762 0.00000003 VJTU 1 Mu1.0036 In1.006 -0.11451652 0.00012100 0.00008232 0.00000001 VJTU 1 Mu1.0037 In1.006 -0.11182083 -0.00014730 -0.00009432 0.00000001 VJTU 1 Mu1.0038 In1.006 -0.11025816 -0.00021037 -0.00010780 0.00000002 VJTU 1 Mu1.0039 In1.006 -0.10826642 0.00003293 0.00005400 0.00000000 VJTU 1 Mu1.0040 In1.006 -0.10714346 -0.00027155 -0.00015359 0.00000004 VJTU 1 Mu1.0041 In1.006 -0.10644250 0.00017965 0.00006225 0.00000001 VJTU 1 Mu1.0042 In1.006 -0.10494164 -0.00022169 -0.00007164 0.00000002 VJTU 1 Mu1.0043 In1.006 -0.10359492 -0.00033799 -0.00019992 0.00000007 VJTU 1 Mu1.0044 In1.006 -0.10187850 0.00009708 0.00003916 0.00000000 VJTU 1 Mu1.0045 In1.006 -0.10057946 -0.00033594 -0.00016827 0.00000006 VJTU 1 Mu1.0046 In1.006 -0.09821885 -0.00057059 -0.00030286 0.00000017 VJTU 1 Mu1.0047 In1.006 -0.09779171 0.00117758 0.00056424 0.00000066 VJTU 1 Mu1.0048 In1.006 -0.09675829 0.00135744 0.00061712 0.00000084 VJTU 1 Mu1.0049 In1.006 -0.09478187 -0.00019441 -0.00014284 0.00000003 VJTU 1 Mu1.0050 In1.006 -0.09396462 -0.00028025 -0.00015813 0.00000004 VJTU 1 Mu1.0051 In1.006 -0.09284229 -0.00042196 -0.00015610 0.00000007 VJTU 1 Mu1.0052 In1.006 -0.09150345 0.00064260 0.00034714 0.00000022 VJTU 1 Mu1.0053 In1.006 -0.09063160 0.00171401 0.00087550 0.00000150 VJTU 1 Mu1.0054 In1.006 -0.08981984 0.00005923 0.00001453 0.00000000 VJTU 1 Mu1.0055 In1.006 -0.08823284 -0.00096233 -0.00047436 0.00000046 VJTU 1 Mu1.0056 In1.006 -0.08781087 -0.00109531 -0.00049684 0.00000054 VJTU 1 Mu1.0057 In1.006 -0.08681660 0.00058883 0.00030119 0.00000018 VJTU 1 Mu1.0058 In1.006 -0.08550372 0.00024971 0.00016601 0.00000004 VJTU 1 Mu1.0059 In1.006 -0.08457527 -0.00037262 -0.00021840 0.00000008 VJTU 1 Mu1.0060 In1.006 -0.08394085 -0.00083774 -0.00029201 0.00000024 VJTU 1 Mu1.0061 In1.006 -0.08226236 0.00057497 0.00022018 0.00000013 VJTU 1 Mu1.0062 In1.006 -0.08154494 0.00076773 0.00029490 0.00000023 VJTU 1 Mu1.0063 In1.006 -0.08049047 -0.00155037 -0.00062022 0.00000096 VJTU 1 Mu1.0064 In1.006 -0.07990332 0.00180540 0.00069723 0.00000126 VJTU 1 Mu1.0065 In1.006 -0.07815630 -0.00007657 0.00005232 0.00000000 VJTU 1 Mu1.0066 In1.006 -0.07764039 -0.00134591 -0.00059189 0.00000080 VJTU 1 Mu1.0067 In1.006 -0.07616166 0.00141263 0.00047726 0.00000067 VJTU 1 Mu1.0068 In1.006 -0.07588664 0.00164729 0.00081557 0.00000134 VJTU 1 Mu1.0069 In1.006 -0.07473249 -0.00003776 0.00000688 0.00000000 VJTU 1 Mu1.0070 In1.006 -0.07430221 0.00093667 0.00036203 0.00000034 VJTU 1 Mu1.0071 In1.006 -0.07347651 -0.00065022 -0.00028910 0.00000019 VJTU 1 Mu1.0072 In1.006 -0.07215337 -0.00056148 -0.00023517 0.00000013 VJTU 1 Mu1.0073 In1.006 -0.07104007 -0.00023739 0.00000711 0.00000000 VJTU 1 Mu1.0074 In1.006 -0.07034261 -0.00084671 -0.00040156 0.00000034 VJTU 1 Mu1.0075 In1.006 -0.06916007 0.00121284 0.00056780 0.00000069 VJTU 1 Mu1.0076 In1.006 -0.06735928 0.00043782 0.00013557 0.00000006 VJTU 1 Mu1.0077 In1.006 -0.06652995 -0.00034969 -0.00019795 0.00000007 VJTU 1 Mu1.0078 In1.006 -0.06550941 -0.00238163 -0.00086069 0.00000205 VJTU 1 Mu1.0079 In1.006 -0.06431422 -0.00011710 -0.00011146 0.00000001 VJTU 1 Mu1.0080 In1.006 -0.06419642 -0.00024389 -0.00004086 0.00000001 VJTU 1 Mu1.0081 In1.006 -0.06352146 -0.00030418 -0.00005858 0.00000002 VJTU 1 Mu1.0082 In1.006 -0.06245337 0.00135063 0.00049528 0.00000067 VJTU 1 Mu1.0083 In1.006 -0.06208054 0.00184427 0.00069428 0.00000128 VJTU 1 Mu1.0084 In1.006 -0.06150413 -0.00114605 -0.00030250 0.00000035 VJTU 1 Mu1.0085 In1.006 -0.06074532 0.00049156 0.00021926 0.00000011 VJTU 1 Mu1.0086 In1.006 -0.05973459 0.00136507 0.00045226 0.00000062 VJTU 1 Mu1.0087 In1.006 -0.05901430 0.00000912 0.00004688 0.00000000 VJTU 1 Mu1.0088 In1.006 -0.05812376 -0.00053257 -0.00019685 0.00000010 VJTU 1 Mu1.0089 In1.006 -0.05753804 0.00001422 0.00000231 0.00000000 VJTU 1 Mu1.0090 In1.006 -0.05659530 0.00054001 0.00027778 0.00000015 VJTU 1 Mu1.0091 In1.006 -0.05592166 -0.00004788 0.00004150 0.00000000 VJTU 1 Mu1.0092 In1.006 -0.05503445 0.00089743 0.00022236 0.00000020 VJTU 1 Mu1.0093 In1.006 -0.05424899 0.00199575 0.00066506 0.00000133 VJTU 1 Mu1.0094 In1.006 -0.05286881 -0.00081760 -0.00024026 0.00000020 VJTU 1 Mu1.0095 In1.006 -0.05271557 0.00168323 0.00055399 0.00000093 VJTU 1 Mu1.0096 In1.006 -0.05095048 -0.00226513 -0.00065382 0.00000148 VJTU 1 Mu1.0097 In1.006 -0.05024393 0.00001598 -0.00001018 0.00000000 VJTU 1 Mu1.0098 In1.006 -0.05002604 0.00005098 0.00005650 0.00000000 VJTU 1 Mu1.0099 In1.006 -0.04840897 0.00024859 0.00006684 0.00000002 VJTU 1 Mu1.0100 In1.006 -0.04814392 -0.00118130 -0.00032436 0.00000038 VJTU 1 Mu1.0101 In1.006 -0.04711514 -0.00003784 0.00000934 0.00000000 VJTU 1 Mu1.0102 In1.006 -0.04576339 -0.00023839 -0.00002103 0.00000001 VJTU 1 Mu1.0103 In1.006 -0.04568294 -0.00038034 -0.00009039 0.00000003 VJTU 1 Mu1.0104 In1.006 -0.04521527 -0.00015662 -0.00001286 0.00000000 VJTU 1 Mu1.0105 In1.006 -0.04444034 0.00054696 0.00013797 0.00000008 VJTU 1 Mu1.0106 In1.006 -0.04275872 -0.00022169 -0.00003964 0.00000001 VJTU 1 Mu1.0107 In1.006 -0.04206573 0.00004865 0.00002957 0.00000000 VJTU 1 Mu1.0108 In1.006 -0.04070972 0.00020123 0.00005487 0.00000001 VJTU 1 Mu1.0109 In1.006 -0.04020881 0.00087083 0.00019977 0.00000017 VJTU 1 Mu1.0110 In1.006 -0.03944595 -0.00137735 -0.00033769 0.00000047 VJTU 1 Mu1.0111 In1.006 -0.03818383 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0.00000049 VJTU 2 Mu2.0146 In2.003 -0.07487284 0.00070227 0.00042525 0.00000030 VJTU 2 Mu2.0147 In2.003 -0.07430942 -0.00223089 -0.00099672 0.00000222 VJTU 2 Mu2.0148 In2.003 -0.07406192 0.00137326 0.00057304 0.00000079 VJTU 2 Mu2.0149 In2.003 -0.07242265 -0.00023269 -0.00014874 0.00000003 VJTU 2 Mu2.0150 In2.003 -0.07228512 -0.00285034 -0.00123629 0.00000352 VJTU 2 Mu2.0151 In2.003 -0.07125753 -0.00386957 -0.00190542 0.00000737 VJTU 2 Mu2.0152 In2.003 -0.07099342 0.00129800 0.00052321 0.00000068 VJTU 2 Mu2.0153 In2.003 -0.06983725 0.00000259 0.00000246 0.00000000 VJTU 2 Mu2.0154 In2.003 -0.06878691 -0.00199844 -0.00083826 0.00000168 VJTU 2 Mu2.0155 In2.003 -0.06789755 -0.00258272 -0.00107393 0.00000277 VJTU 2 Mu2.0156 In2.003 -0.06542521 -0.00096901 -0.00021838 0.00000021 VJTU 2 Mu2.0157 In2.003 -0.06463628 -0.00053526 -0.00023145 0.00000012 VJTU 2 Mu2.0158 In2.003 -0.06405224 -0.00072103 -0.00024447 0.00000018 VJTU 2 Mu2.0159 In2.003 -0.06342990 0.00162035 0.00062477 0.00000101 VJTU 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0.00117977 0.00007427 0.00000009 VJTU 2 Mu2.0189 In2.003 -0.03078970 -0.00164374 -0.00019256 0.00000032 VJTU 2 Mu2.0190 In2.003 -0.02991202 0.00239302 0.00037339 0.00000089 VJTU 2 Mu2.0191 In2.003 -0.02882705 -0.00030163 0.00003685 -0.00000001 VJTU 2 Mu2.0192 In2.003 -0.02762868 0.00292345 0.00061888 0.00000181 VJTU 2 Mu2.0193 In2.003 -0.02565829 -0.00034302 -0.00011332 0.00000004 VJTU 2 Mu2.0194 In2.003 -0.02418830 -0.00267552 -0.00031644 0.00000085 VJTU 2 Mu2.0195 In2.003 -0.02252811 -0.00294325 -0.00041994 0.00000124 VJTU 2 Mu2.0196 In2.003 -0.02218144 -0.00276401 -0.00037479 0.00000104 VJTU 2 Mu2.0197 In2.003 -0.02119154 -0.00144298 -0.00022083 0.00000032 VJTU 2 Mu2.0198 In2.003 -0.02042832 0.00168656 0.00016377 0.00000028 VJTU 2 Mu2.0199 In2.003 -0.01892178 -0.00239165 -0.00031775 0.00000076 VJTU 2 Mu2.0200 In2.003 -0.01775876 -0.00230609 -0.00026326 0.00000061 VJTU 2 Mu2.0201 In2.003 -0.01725303 -0.00249320 -0.00027649 0.00000069 VJTU 2 Mu2.0202 In2.003 -0.01597887 0.00036583 0.00003312 0.00000001 VJTU 2 Mu2.0203 In2.003 -0.01452831 -0.00268012 -0.00024387 0.00000065 VJTU 2 Mu2.0204 In2.003 -0.01391143 -0.00054152 -0.00004351 0.00000002 VJTU 2 Mu2.0205 In2.003 -0.01367000 -0.00009378 -0.00001645 0.00000000 VJTU 2 Mu2.0206 In2.003 -0.01216300 0.00120021 0.00007756 0.00000009 VJTU 2 Mu2.0207 In2.003 -0.01094597 -0.00287022 -0.00019235 0.00000055 VJTU 2 Mu2.0208 In2.003 -0.01068882 -0.00046075 -0.00002777 0.00000001 VJTU 2 Mu2.0209 In2.003 -0.00916988 0.00189020 0.00010642 0.00000020 VJTU 2 Mu2.0210 In2.003 -0.00832312 0.00130744 0.00007075 0.00000009 VJTU 2 Mu2.0211 In2.003 -0.00800751 -0.00227587 -0.00011239 0.00000026 VJTU 2 Mu2.0212 In2.003 -0.00664650 -0.00471627 -0.00020172 0.00000095 VJTU 2 Mu2.0213 In2.003 -0.00622511 -0.00187507 -0.00006862 0.00000013 VJTU 2 Mu2.0214 In2.003 -0.00258378 -0.00095217 -0.00001051 0.00000001 VJTU 2 Mu2.0215 In2.003 0.00035570 -0.00294881 0.00000529 -0.00000002 VJTU 2 Mu2.0216 In2.003 0.00061849 -0.00109805 0.00000350 0.00000000 VJTU 2 Mu2.0217 In2.003 0.00134233 -0.00145486 0.00001340 -0.00000002 VJTU 2 Mu2.0218 In2.003 0.00383523 0.00209872 -0.00005432 -0.00000011 VJTU 2 Mu2.0219 In2.003 0.00688869 0.00097005 -0.00003385 -0.00000003 VJTU 2 Mu2.0220 In2.003 0.01062089 0.00185201 -0.00012330 -0.00000023 VJTU 2 Mu2.0221 In2.003 0.01173772 -0.00305935 0.00020340 -0.00000062 VJTU 2 Mu2.0222 In2.003 0.01318056 -0.00191555 0.00015451 -0.00000030 VJTU 2 Mu2.0223 In2.003 0.01584925 -0.00373908 0.00036917 -0.00000138 VJTU 2 Mu2.0224 In2.003 0.01710563 0.00045051 -0.00003496 -0.00000002 VJTU 2 Mu2.0225 In2.003 0.01805200 -0.02811421 0.00314780 -0.00008850 VJTU 2 Mu2.0226 In2.003 0.02079775 -0.00528995 0.00069536 -0.00000368 VJTU 2 Mu2.0227 In2.003 0.02187543 0.00243507 -0.00032658 -0.00000080 VJTU 2 Mu2.0228 In2.003 0.02282544 -0.00056770 0.00008594 -0.00000005 VJTU 2 Mu2.0229 In2.003 0.02897527 -0.00029627 -0.00003509 0.00000001 VJTU 2 Mu2.0230 In2.003 0.03074157 -0.00008769 -0.00010219 0.00000001 VJTU 2 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0.00000760 0.00000000 VJTIM 1 Mu1.0008 In1.008 In1.006 -0.04749145 0.00000785 0.00000249 0.00000000 VJTIM 1 Mu1.0001 In1.008 In1.007 -0.30136609 -0.00001569 -0.00007904 0.00000000 VJTIM 1 Mu1.0002 In1.008 In1.007 -0.29543010 -0.00014927 -0.00018053 0.00000003 VJTIM 1 Mu1.0003 In1.008 In1.007 -0.21515664 0.00035219 0.00043600 0.00000015 VJTIM 1 Mu1.0004 In1.008 In1.007 -0.20104032 -0.00013842 -0.00010819 0.00000001 VJTIM 1 Mu1.0005 In1.008 In1.007 -0.19361089 -0.00003371 -0.00004368 0.00000000 VJTIM 1 Mu1.0006 In1.008 In1.007 -0.18615349 -0.00003227 -0.00004537 0.00000000 VJTIM 1 Mu1.0007 In1.008 In1.007 -0.14657475 -0.00026818 -0.00021419 0.00000006 VJTIM 1 Mu1.0008 In1.008 In1.007 -0.10654007 -0.00023713 -0.00014637 0.00000003 VJTIM 1 Mu1.0001 In1.009 In1.005 0.29508156 -0.00026951 0.00028147 -0.00000008 VJTIM 1 Mu1.0001 In1.009 In1.006 -0.27114066 0.00060825 0.00068002 0.00000041 VJTIM 1 Mu1.0002 In1.009 In1.006 -0.26520467 0.00039179 0.00040708 0.00000016 VJTIM 1 Mu1.0003 In1.009 In1.006 -0.18493122 0.00164671 0.00138444 0.00000228 VJTIM 1 Mu1.0004 In1.009 In1.006 -0.17081490 -0.00010090 -0.00003347 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.006 -0.16338547 0.00019821 0.00019774 0.00000004 VJTIM 1 Mu1.0006 In1.009 In1.006 -0.15592806 -0.00191495 -0.00145482 0.00000279 VJTIM 1 Mu1.0007 In1.009 In1.006 -0.11634933 0.00078637 0.00046648 0.00000037 VJTIM 1 Mu1.0008 In1.009 In1.006 -0.07631465 0.00070356 0.00029397 0.00000021 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.33018928 0.00057725 0.00063900 0.00000037 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.32425329 0.00040374 0.00038625 0.00000016 VJTIM 1 Mu1.0003 In1.009 In1.007 -0.24397984 0.00006005 0.00005786 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 -0.22986352 0.00334670 0.00249082 0.00000834 VJTIM 1 Mu1.0005 In1.009 In1.007 -0.22243408 0.00186142 0.00158768 0.00000296 VJTIM 1 Mu1.0006 In1.009 In1.007 -0.21497668 -0.00005411 -0.00008135 0.00000000 VJTIM 1 Mu1.0007 In1.009 In1.007 -0.17539794 0.00073460 0.00050995 0.00000037 VJTIM 1 Mu1.0008 In1.009 In1.007 -0.13536326 0.00066003 0.00044792 0.00000030 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.41642044 -0.00027230 -0.00032646 0.00000009 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.41048445 -0.00017724 -0.00020591 0.00000004 VJTIM 1 Mu1.0003 In1.009 In1.008 -0.33021100 -0.00016076 -0.00017982 0.00000003 VJTIM 1 Mu1.0004 In1.009 In1.008 -0.31609468 -0.00011198 -0.00009752 0.00000001 VJTIM 1 Mu1.0005 In1.009 In1.008 -0.30866525 -0.00019686 -0.00022201 0.00000004 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.30120784 0.00035734 0.00036163 0.00000013 VJTIM 1 Mu1.0007 In1.009 In1.008 -0.26162910 -0.00031462 -0.00030371 0.00000010 VJTIM 1 Mu1.0008 In1.009 In1.008 -0.22159442 -0.00019115 -0.00017682 0.00000003 VJTIM 1 Mu1.0001 In1.010 In1.004 0.26544088 0.00038443 -0.00035508 -0.00000014 VJTIM 1 Mu1.0002 In1.010 In1.004 0.27137687 0.00016605 -0.00014584 -0.00000002 VJTIM 1 Mu1.0001 In1.010 In1.005 0.24857704 -0.00046842 0.00045678 -0.00000021 VJTIM 1 Mu1.0002 In1.010 In1.005 0.25451303 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In1.010 In1.007 -0.26893860 0.00153467 0.00109081 0.00000167 VJTIM 1 Mu1.0006 In1.010 In1.007 -0.26148119 0.00009218 0.00009939 0.00000001 VJTIM 1 Mu1.0007 In1.010 In1.007 -0.22190246 0.00072393 0.00061955 0.00000045 VJTIM 1 Mu1.0008 In1.010 In1.007 -0.18186778 0.00084624 0.00066673 0.00000056 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.46292495 -0.00042622 -0.00043003 0.00000018 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.45698896 -0.00021793 -0.00019747 0.00000004 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.37671551 0.00006048 0.00008406 0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.008 -0.36259919 -0.00024790 -0.00022335 0.00000006 VJTIM 1 Mu1.0005 In1.010 In1.008 -0.35516976 -0.00038486 -0.00042692 0.00000016 VJTIM 1 Mu1.0006 In1.010 In1.008 -0.34771235 -0.00026634 -0.00026293 0.00000007 VJTIM 1 Mu1.0007 In1.010 In1.008 -0.30813362 -0.00012712 -0.00014447 0.00000002 VJTIM 1 Mu1.0008 In1.010 In1.008 -0.26809894 -0.00015272 -0.00013816 0.00000002 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.49174815 -0.00002855 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In2.003 -0.23427675 -0.00021836 -0.00021506 0.00000005 VJTIM 1 Mu1.0005 In2.004 In2.003 -0.22684732 -0.00034957 -0.00036408 0.00000013 VJTIM 1 Mu1.0006 In2.004 In2.003 -0.21938991 -0.00010040 -0.00008943 0.00000001 VJTIM 1 Mu1.0007 In2.004 In2.003 -0.17981117 -0.00018680 -0.00016312 0.00000003 VJTIM 1 Mu1.0008 In2.004 In2.003 -0.13977649 -0.00041105 -0.00029615 0.00000012 VJTIM 1 Mu1.0001 In2.005 In2.002 0.24428859 -0.00062383 0.00067096 -0.00000042 VJTIM 1 Mu1.0002 In2.005 In2.002 0.25022458 -0.00106497 0.00115152 -0.00000123 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.38178346 0.00174505 0.00184882 0.00000323 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.37584747 0.00331116 0.00379470 0.00001256 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.29557402 -0.00008197 -0.00008667 0.00000001 VJTIM 1 Mu1.0004 In2.005 In2.003 -0.28145770 0.00025317 0.00027230 0.00000007 VJTIM 1 Mu1.0005 In2.005 In2.003 -0.27402827 0.00046839 0.00051601 0.00000024 VJTIM 1 Mu1.0006 In2.005 In2.003 -0.26657086 0.00004162 0.00005812 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 -0.22699213 0.00015345 0.00015581 0.00000002 VJTIM 1 Mu1.0008 In2.005 In2.003 -0.18695745 0.00053331 0.00046868 0.00000025 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.49288076 0.00219558 0.00211143 0.00000464 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.48694478 0.00369217 0.00404120 0.00001492 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.40667132 -0.00008687 -0.00010645 0.00000001 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.39255500 0.00005184 0.00005944 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.38512557 -0.00001062 -0.00002701 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.37766817 0.00003598 0.00006667 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.33808943 0.00011544 0.00013007 0.00000002 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.29805475 -0.00000288 0.00001494 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.21179487 0.00065215 -0.00057617 -0.00000038 VJTIM 1 Mu1.0002 In2.006 In2.002 0.21773086 0.00034118 -0.00031406 -0.00000011 VJTIM 1 Mu1.0003 In2.006 In2.002 0.29800431 0.00001086 -0.00000743 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.41427718 -0.00155529 -0.00165606 0.00000258 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.40834119 -0.00101217 -0.00106449 0.00000108 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.32806774 -0.00003448 -0.00003724 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.31395142 -0.00048109 -0.00052874 0.00000025 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.30652199 -0.00096536 -0.00109733 0.00000106 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.29906458 0.00016252 0.00017453 0.00000003 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.25948585 -0.00018185 -0.00019368 0.00000004 VJTIM 1 Mu1.0008 In2.006 In2.003 -0.21945117 -0.00093852 -0.00091201 0.00000086 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52537449 -0.00021933 -0.00020196 0.00000004 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.51943850 -0.00027010 -0.00027092 0.00000007 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.43916505 0.00002481 0.00002962 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.42504873 -0.00004417 -0.00003934 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.41761929 -0.00007247 -0.00006475 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.41016189 -0.00006237 -0.00005906 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.37058315 -0.00002487 -0.00002577 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.33054847 -0.00001091 -0.00003482 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.57255544 0.00037943 0.00038546 0.00000015 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.56661945 0.00013541 0.00013099 0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.48634600 0.00002085 0.00002381 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.47222968 0.00012432 0.00014028 0.00000002 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.46480024 0.00028294 0.00033088 0.00000009 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.45734284 -0.00005999 -0.00006014 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.41776410 0.00002170 0.00002530 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.37772942 0.00023088 0.00024449 0.00000006 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.37532414 -0.00001673 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In3.004 -0.27181895 0.00220694 0.00263979 0.00000583 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.23224021 0.00010205 0.00011761 0.00000001 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.19220553 0.00013210 0.00011536 0.00000002 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.47682487 0.00001942 0.00002808 0.00000000 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.47088888 0.00019467 0.00019307 0.00000004 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.39061543 -0.00004857 -0.00003390 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.37649911 0.00129154 0.00088956 0.00000115 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.36906968 0.00099897 0.00080820 0.00000081 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.36161227 0.00032592 0.00042980 0.00000014 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.32203354 0.00008004 0.00004260 0.00000000 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.28199886 0.00018587 0.00017254 0.00000003 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.40966319 -0.00000014 -0.00001620 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.40372721 0.00001374 0.00005724 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.32345375 -0.00011158 -0.00013760 0.00000002 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.30933743 -0.00001085 -0.00003943 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.30190800 0.00000932 0.00001557 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.29445060 0.00015255 0.00019006 0.00000003 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.25487186 -0.00000564 -0.00000706 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.21483718 -0.00000810 -0.00001144 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.49945652 -0.00004858 -0.00005280 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.49352053 0.00019262 0.00011632 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.41324708 -0.00162985 -0.00188148 0.00000307 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.39913076 0.00036914 0.00036967 0.00000014 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.39170132 0.00018954 0.00022605 0.00000004 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.38424392 0.00256826 0.00343293 0.00000882 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.34466518 -0.00076301 -0.00072050 0.00000055 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.30463050 -0.00080767 -0.00077311 0.00000062 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51116393 -0.00017717 -0.00020725 0.00000004 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.50522794 -0.00008328 -0.00012508 0.00000001 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.42495449 0.00478336 0.00564907 0.00002702 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.41083817 0.00009699 0.00003754 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.40340874 -0.00026349 -0.00040974 0.00000011 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.39595133 -0.00546745 -0.00724276 0.00003960 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.35637259 -0.00040081 -0.00043566 0.00000017 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.31633791 -0.00042240 -0.00031148 0.00000013 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.48290302 0.00115494 0.00118094 0.00000136 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47696703 0.00137104 0.00137919 0.00000189 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.39669358 0.00024653 0.00032434 0.00000008 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.38257726 0.00017546 0.00019919 0.00000003 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.37514783 -0.00000081 0.00000347 0.00000000 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.36769042 0.00001150 0.00001488 0.00000000 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.32811169 -0.00011855 -0.00010955 0.00000001 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.28807701 0.00002574 0.00003090 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.27729081 0.00011980 -0.00008538 -0.00000001 VJTIM 2 Mu2.0002 In2.002 In1.009 0.28306262 0.00014176 -0.00016584 -0.00000002 VJTIM 2 Mu2.0001 In2.002 In1.010 0.23078630 0.00037620 -0.00036106 -0.00000014 VJTIM 2 Mu2.0002 In2.002 In1.010 0.23655811 -0.00023465 0.00023582 -0.00000006 VJTIM 2 Mu2.0003 In2.002 In1.010 0.28753299 -0.00008964 0.00012064 -0.00000001 VJTIM 2 Mu2.0004 In2.002 In1.010 0.29343463 -0.00032943 0.00036565 -0.00000012 VJTIM 2 Mu2.0005 In2.002 In1.010 0.29735225 0.00041652 -0.00050739 -0.00000021 VJTIM 2 Mu2.0006 In2.002 In1.010 0.29865708 0.00017591 -0.00014383 -0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.17467827 -0.00050143 -0.00042700 0.00000021 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.16890646 0.00074573 0.00063268 0.00000047 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.11793158 -0.00097419 -0.00062768 0.00000061 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.11202994 0.00051936 0.00033108 0.00000017 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.10811232 -0.00065024 -0.00038307 0.00000025 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.10680749 -0.00009603 -0.00005683 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.10350660 0.00009767 0.00005281 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.09640551 -0.00136963 -0.00069028 0.00000095 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.05951786 -0.00222582 -0.00080823 0.00000180 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.04540374 0.00000300 -0.00000495 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.03801853 0.00005753 0.00001396 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.03059650 -0.00183302 -0.00032795 0.00000060 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.23372689 0.00198848 0.00182567 0.00000363 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.22795508 -0.00282039 -0.00286694 0.00000809 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.17698020 -0.00045070 -0.00037476 0.00000017 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.17107855 -0.00289645 -0.00259346 0.00000751 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.16716093 0.00454031 0.00369240 0.00001676 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.16585610 0.00066582 0.00049814 0.00000033 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.16255521 -0.00087548 -0.00052131 0.00000046 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.15545413 -0.00046602 -0.00032694 0.00000015 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.11856648 -0.00099950 -0.00063157 0.00000063 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.10445235 -0.00228357 -0.00111640 0.00000255 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.09706715 0.00138408 0.00071909 0.00000100 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.08964512 -0.00059432 -0.00028102 0.00000017 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.31995805 -0.00002457 0.00003389 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.31418624 -0.00011667 -0.00015358 0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.26321136 0.00025744 0.00030028 0.00000008 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.25730971 0.00003609 0.00002569 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.25339210 -0.00018679 -0.00018722 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.25208726 0.00000739 0.00001019 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.24878638 -0.00000881 -0.00000563 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.24168529 0.00033014 0.00027593 0.00000009 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.20479764 0.00038938 0.00045138 0.00000018 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.19068351 0.00008863 0.00007935 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.18329831 -0.00000931 -0.00001788 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.17587628 0.00003348 0.00004836 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.34878124 0.00116432 0.00100636 0.00000117 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.34300943 -0.00174019 -0.00196901 0.00000343 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.29203455 0.00000281 -0.00002500 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.28613291 -0.00213350 -0.00244124 0.00000521 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.28221529 0.00481794 0.00492047 0.00002371 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.28091046 -0.00041750 -0.00041407 0.00000017 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.27760957 0.00099234 0.00081966 0.00000081 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.27050849 0.00046058 0.00045928 0.00000021 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.23362083 -0.00044655 -0.00043917 0.00000020 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.21950671 0.00234955 0.00189806 0.00000446 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.21212150 -0.00142342 -0.00127631 0.00000182 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.20469947 -0.00031785 -0.00028890 0.00000009 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.39528576 -0.00131752 -0.00129423 0.00000171 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.38951395 0.00110191 0.00121385 0.00000134 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.33853907 0.00031819 0.00030947 0.00000010 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.33263742 0.00069146 0.00090273 0.00000062 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.32871980 -0.00163673 -0.00174670 0.00000286 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.32741497 -0.00125874 -0.00109851 0.00000138 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.32411408 0.00201149 0.00166299 0.00000335 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.31701300 0.00111524 0.00109129 0.00000122 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.28012535 0.00043693 0.00041261 0.00000018 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.26601122 0.00427207 0.00362412 0.00001548 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.25862601 -0.00299800 -0.00263233 0.00000789 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.25120399 0.00029629 0.00027229 0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.004 0.29731048 0.00053906 -0.00059428 -0.00000032 VJTIM 2 Mu2.0001 In2.004 In1.005 0.28044664 0.00077767 -0.00088071 -0.00000068 VJTIM 2 Mu2.0002 In2.004 In1.005 0.28621845 -0.00084164 0.00099707 -0.00000084 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.28577557 0.00088291 0.00097954 0.00000086 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.28000376 -0.00080301 -0.00084740 0.00000068 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.22902889 0.00078321 0.00075009 0.00000059 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.22312724 0.00033198 0.00031899 0.00000011 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.21920962 -0.00068337 -0.00064240 0.00000044 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.21790479 0.00004527 0.00003898 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.21460390 -0.00008759 -0.00006627 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.20750282 0.00094292 0.00084172 0.00000079 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.17061516 -0.00151471 -0.00121417 0.00000184 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.15650104 0.00041888 0.00031149 0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.14911583 -0.00054430 -0.00043387 0.00000024 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.14169380 -0.00186324 -0.00132815 0.00000247 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.34482419 -0.00197099 -0.00224980 0.00000443 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.33905238 0.00278298 0.00313431 0.00000872 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.28807750 0.00028257 0.00031626 0.00000009 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.28217585 -0.00196167 -0.00222412 0.00000436 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.27825824 0.00491618 0.00510701 0.00002511 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.27695340 -0.00045565 -0.00054705 0.00000025 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.27365252 0.00096592 0.00079427 0.00000077 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.26655143 -0.00018734 -0.00013047 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.22966378 -0.00092337 -0.00089643 0.00000083 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.21554965 -0.00132014 -0.00081450 0.00000108 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.20816445 0.00079910 0.00068270 0.00000055 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.20074242 -0.00072659 -0.00061988 0.00000045 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.43105535 -0.00026433 -0.00031354 0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.42528354 0.00016855 0.00019568 0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.37430866 -0.00032348 -0.00033312 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.36840702 0.00006743 0.00007532 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.36448940 -0.00014072 -0.00015061 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.36318457 0.00000088 0.00000641 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.35988368 0.00000356 0.00000273 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.35278260 -0.00021398 -0.00021190 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.31589494 0.00017304 0.00019976 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.30178082 -0.00011047 -0.00011620 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.29439561 0.00017974 0.00020467 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.28697358 0.00036042 0.00036525 0.00000013 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.45987854 -0.00062266 -0.00064187 0.00000040 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.45410673 0.00163758 0.00172996 0.00000283 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.40313186 0.00025534 0.00026547 0.00000007 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.39723021 -0.00167942 -0.00194626 0.00000327 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.39331259 0.00455548 0.00474265 0.00002161 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.39200776 -0.00000285 0.00001347 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.38870687 -0.00048774 -0.00029696 0.00000014 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38160579 0.00016457 0.00015252 0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.34471813 -0.00052188 -0.00058540 0.00000031 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.33060401 0.00147012 0.00105564 0.00000155 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.32321880 -0.00053395 -0.00045916 0.00000025 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.31579677 -0.00040693 -0.00043841 0.00000018 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.50638306 -0.00025178 -0.00022899 0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.50061125 -0.00021524 -0.00031395 0.00000007 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.44963637 0.00004731 0.00002191 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.44373472 0.00061700 0.00076232 0.00000047 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.43981711 -0.00182813 -0.00193085 0.00000353 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.43851227 -0.00011569 -0.00013222 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.43521139 -0.00125065 -0.00079121 0.00000099 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.42811030 0.00004245 0.00003166 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.39122265 0.00038975 0.00038032 0.00000015 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.37710852 0.00301513 0.00214878 0.00000648 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.36972332 -0.00187899 -0.00152419 0.00000286 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.36230129 0.00031397 0.00029241 0.00000009 VJTIM 2 Mu2.0001 In2.005 In1.004 0.25012953 -0.00076851 0.00073809 -0.00000057 VJTIM 2 Mu2.0002 In2.005 In1.004 0.25590134 0.00058914 -0.00058968 -0.00000035 VJTIM 2 Mu2.0001 In2.005 In1.005 0.23326569 -0.00136671 0.00137668 -0.00000188 VJTIM 2 Mu2.0002 In2.005 In1.005 0.23903750 0.00147250 -0.00153028 -0.00000225 VJTIM 2 Mu2.0003 In2.005 In1.005 0.29001238 0.00020215 -0.00022048 -0.00000004 VJTIM 2 Mu2.0004 In2.005 In1.005 0.29591403 0.00037523 -0.00042183 -0.00000016 VJTIM 2 Mu2.0005 In2.005 In1.005 0.29983165 -0.00037996 0.00048740 -0.00000019 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.33295653 -0.00150419 -0.00158280 0.00000238 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.32718472 0.00124323 0.00131034 0.00000163 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.27620984 -0.00138272 -0.00136931 0.00000189 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.27030819 0.00016382 0.00017477 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.26639057 -0.00018817 -0.00018542 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.26508574 -0.00015978 -0.00014359 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.26178485 0.00018842 0.00015919 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.25468377 -0.00210554 -0.00206088 0.00000434 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.21779612 -0.00074513 -0.00067132 0.00000050 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.20368199 -0.00022760 -0.00022637 0.00000005 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.19629678 0.00056834 0.00053404 0.00000030 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.18887475 -0.00093508 -0.00076789 0.00000072 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.39200514 0.00420222 0.00434198 0.00001825 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.38623333 -0.00503558 -0.00569095 0.00002866 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.33525845 -0.00061283 -0.00066149 0.00000041 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.32935681 -0.00087841 -0.00111117 0.00000098 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.32543919 0.00162308 0.00165358 0.00000268 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.32413436 0.00125774 0.00132303 0.00000166 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.32083347 -0.00189388 -0.00153999 0.00000292 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.31373239 -0.00003149 -0.00000824 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.27684473 -0.00021874 -0.00022156 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.26273061 -0.00092753 -0.00076370 0.00000071 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.25534540 0.00088766 0.00086159 0.00000076 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.24792337 -0.00024450 -0.00019139 0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.47823630 0.00034356 0.00034700 0.00000012 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.47246449 -0.00007007 -0.00005593 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.42148962 0.00008246 0.00016279 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.41558797 0.00002385 0.00003021 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.41167035 -0.00008076 -0.00008349 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.41036552 -0.00002194 -0.00004302 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.40706463 0.00000094 0.00002188 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.39996355 0.00010675 0.00015842 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.36307589 0.00007606 0.00009163 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.34896177 0.00013423 0.00015366 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.34157656 -0.00028858 -0.00033055 0.00000010 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.33415453 0.00029634 0.00028433 0.00000008 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.50705950 0.00243004 0.00227883 0.00000554 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.50128769 -0.00351097 -0.00378910 0.00001330 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.45031281 -0.00032852 -0.00038434 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.44441116 -0.00079191 -0.00098263 0.00000078 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.44049354 0.00185467 0.00183603 0.00000341 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.43918871 0.00011434 0.00015696 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.43588782 0.00123624 0.00077605 0.00000096 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.42878674 -0.00040855 -0.00038451 0.00000016 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.39189909 -0.00013678 -0.00015314 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.37778496 0.00031833 0.00011507 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.37039975 0.00010059 0.00018614 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.36297773 -0.00012027 -0.00009687 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.55356401 -0.00029133 -0.00019452 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.54779220 0.00086053 0.00101090 0.00000087 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.49681732 0.00018253 0.00017662 0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.49091568 0.00026318 0.00036210 0.00000010 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.48699806 -0.00102433 -0.00098862 0.00000101 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.48569323 -0.00012166 0.00011590 -0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.48239234 0.00212363 0.00114884 0.00000244 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.47529125 0.00012225 0.00006044 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.43840360 0.00014356 0.00012617 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.42428948 0.00089420 0.00048834 0.00000044 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.41690427 -0.00026028 0.00002639 -0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.40948224 0.00011621 0.00008438 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.004 0.21763580 -0.00089021 0.00079610 -0.00000071 VJTIM 2 Mu2.0002 In2.006 In1.004 0.22340761 0.00036727 -0.00033826 -0.00000012 VJTIM 2 Mu2.0003 In2.006 In1.004 0.27438249 0.00002739 -0.00003170 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.004 0.28028414 0.00006966 -0.00006700 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.004 0.28420176 0.00030729 -0.00031905 -0.00000010 VJTIM 2 Mu2.0006 In2.006 In1.004 0.28550659 -0.00026506 0.00029434 -0.00000008 VJTIM 2 Mu2.0007 In2.006 In1.004 0.28880748 0.00019525 -0.00020990 -0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.004 0.29590856 0.00013389 -0.00013548 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.005 0.20077197 -0.00037252 0.00030692 -0.00000011 VJTIM 2 Mu2.0002 In2.006 In1.005 0.20654378 0.00011510 -0.00008797 -0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.005 0.25751866 -0.00008813 0.00008030 -0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.005 0.26342031 -0.00000901 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0.00071393 0.00086194 0.00000062 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.48264424 0.00036439 0.00036422 0.00000013 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.47687243 -0.00062481 -0.00051375 0.00000032 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.42589755 -0.00017658 -0.00015979 0.00000003 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.41999590 -0.00012402 -0.00028466 0.00000004 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.41607828 -0.00128033 -0.00153073 0.00000196 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.41477345 -0.00003276 -0.00002205 0.00000000 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.41147256 0.00004823 -0.00002487 0.00000000 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.40437148 -0.00013976 -0.00014532 0.00000002 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.36748383 0.00006189 0.00005187 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.35336970 -0.00040473 -0.00031118 0.00000013 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.34598449 0.00024393 0.00022693 0.00000006 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.33856247 0.00024714 0.00032135 0.00000008 VJTIM 2 Mu2.0001 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0.00000004 VJTIM 2 Mu2.0002 In4.002 In3.007 -0.51121148 0.00006683 0.00017184 0.00000001 VJTIM 2 Mu2.0003 In4.002 In3.007 -0.46023661 -0.00085168 -0.00092939 0.00000079 VJTIM 2 Mu2.0004 In4.002 In3.007 -0.45433496 -0.00009497 -0.00008473 0.00000001 VJTIM 2 Mu2.0005 In4.002 In3.007 -0.45041734 0.00038019 0.00047942 0.00000018 VJTIM 2 Mu2.0006 In4.002 In3.007 -0.44911251 -0.00001960 -0.00003258 0.00000000 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.44581162 0.00004242 0.00004737 0.00000000 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.43871054 -0.00111675 -0.00128465 0.00000143 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.40182288 0.00084782 0.00095378 0.00000081 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.38770876 0.00018479 0.00017774 0.00000003 VJTIM 2 Mu2.0011 In4.002 In3.007 -0.38032355 0.00005016 0.00006883 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.007 -0.37290152 0.00174032 0.00233464 0.00000406 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.40439657 0.00011242 0.00013135 0.00000001 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.39862476 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In4.003 In3.005 -0.43744320 0.00016960 0.00010412 0.00000002 VJTIM 2 Mu2.0004 In4.003 In3.005 -0.43154156 0.00135169 0.00120110 0.00000162 VJTIM 2 Mu2.0005 In4.003 In3.005 -0.42762394 -0.00464009 -0.00538100 0.00002497 VJTIM 2 Mu2.0006 In4.003 In3.005 -0.42631911 -0.00011244 -0.00011123 0.00000001 VJTIM 2 Mu2.0007 In4.003 In3.005 -0.42301822 0.00012553 0.00014176 0.00000002 VJTIM 2 Mu2.0008 In4.003 In3.005 -0.41591713 -0.00003879 -0.00003977 0.00000000 VJTIM 2 Mu2.0009 In4.003 In3.005 -0.37902948 0.00103651 0.00123751 0.00000128 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.36491536 -0.00155428 -0.00122025 0.00000190 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.35753015 0.00098869 0.00091432 0.00000090 VJTIM 2 Mu2.0012 In4.003 In3.005 -0.35010812 0.00079238 0.00101841 0.00000081 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.50589730 0.00049976 0.00039960 0.00000020 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.50012549 -0.00003004 0.00021580 -0.00000001 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.44915061 0.00011090 0.00013502 0.00000001 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.44324897 -0.00527535 -0.00487571 0.00002572 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.43933135 0.01149365 0.01277240 0.00014680 VJTIM 2 Mu2.0006 In4.003 In3.006 -0.43802652 0.00029636 0.00029862 0.00000009 VJTIM 2 Mu2.0007 In4.003 In3.006 -0.43472563 0.00007334 0.00003614 0.00000000 VJTIM 2 Mu2.0008 In4.003 In3.006 -0.42762455 -0.00003189 -0.00001079 0.00000000 VJTIM 2 Mu2.0009 In4.003 In3.006 -0.39073689 -0.00166815 -0.00172365 0.00000288 VJTIM 2 Mu2.0010 In4.003 In3.006 -0.37662277 0.00010667 0.00017485 0.00000002 VJTIM 2 Mu2.0011 In4.003 In3.006 -0.36923756 0.00028520 0.00000851 0.00000000 VJTIM 2 Mu2.0012 In4.003 In3.006 -0.36181553 -0.00118271 -0.00137265 0.00000162 VJTIM 2 Mu2.0001 In4.003 In3.007 -0.52852895 0.00023300 0.00026004 0.00000006 VJTIM 2 Mu2.0002 In4.003 In3.007 -0.52275714 -0.00023458 -0.00022977 0.00000005 VJTIM 2 Mu2.0003 In4.003 In3.007 -0.47178226 0.00044020 0.00031066 0.00000014 VJTIM 2 Mu2.0004 In4.003 In3.007 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3 Mu3.0005 In3.004 In1.006 -0.12794779 0.00063751 0.00045893 0.00000029 VJTIM 3 Mu3.0006 In3.004 In1.006 -0.10507250 0.00036920 0.00022174 0.00000008 VJTIM 3 Mu3.0007 In3.004 In1.006 -0.09150422 -0.00020029 -0.00011118 0.00000002 VJTIM 3 Mu3.0008 In3.004 In1.006 -0.08671135 0.00042161 0.00020482 0.00000009 VJTIM 3 Mu3.0009 In3.004 In1.006 -0.08122271 0.00015205 0.00007273 0.00000001 VJTIM 3 Mu3.0010 In3.004 In1.006 -0.06806714 0.00002660 0.00000603 0.00000000 VJTIM 3 Mu3.0011 In3.004 In1.006 -0.04807767 -0.00010224 -0.00002792 0.00000000 VJTIM 3 Mu3.0012 In3.004 In1.006 -0.00644464 0.00010365 0.00000407 0.00000000 VJTIM 3 Mu3.0013 In3.004 In1.006 -0.00265396 0.00006298 0.00000031 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.007 -0.31050290 0.00007323 0.00005756 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.007 -0.25167500 -0.00037724 -0.00035104 0.00000013 VJTIM 3 Mu3.0003 In3.004 In1.007 -0.24312002 -0.00044098 -0.00042615 0.00000019 VJTIM 3 Mu3.0004 In3.004 In1.007 -0.21597114 0.00042777 0.00042741 0.00000018 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.18699641 0.00057983 0.00054538 0.00000032 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.16412111 -0.00224447 -0.00189846 0.00000426 VJTIM 3 Mu3.0007 In3.004 In1.007 -0.15055283 -0.00051649 -0.00041271 0.00000021 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.14575996 -0.00077002 -0.00059025 0.00000045 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.14027132 -0.00247743 -0.00188396 0.00000467 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.12711576 -0.00125143 -0.00086905 0.00000109 VJTIM 3 Mu3.0011 In3.004 In1.007 -0.10712629 0.00062321 0.00038700 0.00000024 VJTIM 3 Mu3.0012 In3.004 In1.007 -0.06549326 -0.00095536 -0.00032071 0.00000031 VJTIM 3 Mu3.0013 In3.004 In1.007 -0.06170258 -0.00031309 -0.00010116 0.00000003 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.39673406 -0.00001704 -0.00003948 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.33790616 0.00003993 0.00006538 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.32935118 0.00014363 0.00016195 0.00000002 VJTIM 3 Mu3.0004 In3.004 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0.00000006 VJTIM 3 Mu3.0004 In3.004 In1.009 -0.33102550 -0.00005253 -0.00006768 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.30205076 -0.00004160 -0.00005896 0.00000000 VJTIM 3 Mu3.0006 In3.004 In1.009 -0.27917547 -0.00105960 -0.00114478 0.00000121 VJTIM 3 Mu3.0007 In3.004 In1.009 -0.26560719 -0.00025473 -0.00030611 0.00000008 VJTIM 3 Mu3.0008 In3.004 In1.009 -0.26081432 -0.00076686 -0.00085092 0.00000065 VJTIM 3 Mu3.0009 In3.004 In1.009 -0.25532568 -0.00120153 -0.00134716 0.00000162 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.24217011 -0.00067502 -0.00077025 0.00000052 VJTIM 3 Mu3.0011 In3.004 In1.009 -0.22218064 -0.00022842 -0.00024059 0.00000005 VJTIM 3 Mu3.0012 In3.004 In1.009 -0.18054761 0.00083631 0.00062807 0.00000053 VJTIM 3 Mu3.0013 In3.004 In1.009 -0.17675693 0.00018063 0.00012904 0.00000002 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.47206176 0.00013006 0.00013843 0.00000002 VJTIM 3 Mu3.0002 In3.004 In1.010 -0.41323387 -0.00062912 -0.00068530 0.00000043 VJTIM 3 Mu3.0003 In3.004 In1.010 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0.00000000 VJTIM 3 Mu3.0011 In3.005 In1.008 -0.28315077 0.00007694 0.00010067 0.00000001 VJTIM 3 Mu3.0012 In3.005 In1.008 -0.24151775 -0.00030554 -0.00030209 0.00000009 VJTIM 3 Mu3.0013 In3.005 In1.008 -0.23772706 -0.00003525 -0.00002820 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.009 -0.51535057 -0.00005400 -0.00006484 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.009 -0.45652268 0.00051190 0.00057436 0.00000029 VJTIM 3 Mu3.0003 In3.005 In1.009 -0.44796770 0.00021250 0.00020984 0.00000004 VJTIM 3 Mu3.0004 In3.005 In1.009 -0.42081882 -0.00014369 -0.00041626 0.00000006 VJTIM 3 Mu3.0005 In3.005 In1.009 -0.39184409 0.00006053 0.00008051 0.00000000 VJTIM 3 Mu3.0006 In3.005 In1.009 -0.36896879 -0.00018902 -0.00018573 0.00000004 VJTIM 3 Mu3.0007 In3.005 In1.009 -0.35540051 -0.00030448 -0.00027332 0.00000008 VJTIM 3 Mu3.0008 In3.005 In1.009 -0.35060764 0.00013540 0.00012510 0.00000002 VJTIM 3 Mu3.0009 In3.005 In1.009 -0.34511900 -0.00022341 -0.00035158 0.00000008 VJTIM 3 Mu3.0010 In3.005 In1.009 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3 Mu3.0010 In3.005 In1.010 -0.37846795 -0.00034804 -0.00019921 0.00000007 VJTIM 3 Mu3.0011 In3.005 In1.010 -0.35847848 0.00050580 0.00059298 0.00000030 VJTIM 3 Mu3.0012 In3.005 In1.010 -0.31684545 0.00010387 -0.00004433 0.00000000 VJTIM 3 Mu3.0013 In3.005 In1.010 -0.31305477 -0.00012300 -0.00018541 0.00000002 VJTIM 3 Mu3.0001 In3.006 In1.004 0.23013104 0.00002937 -0.00002998 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.004 0.28895894 -0.00004313 0.00004825 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.004 0.29751391 -0.00015522 0.00013550 -0.00000002 VJTIM 3 Mu3.0001 In3.006 In1.005 0.21326720 -0.00004731 0.00002848 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.005 0.27209510 0.00005967 -0.00006721 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.005 0.28065008 0.00014127 -0.00013490 -0.00000002 VJTIM 3 Mu3.0001 In3.006 In1.006 -0.35295501 0.00009398 0.00009446 0.00000001 VJTIM 3 Mu3.0002 In3.006 In1.006 -0.29412712 -0.00028595 -0.00028909 0.00000008 VJTIM 3 Mu3.0003 In3.006 In1.006 -0.28557214 -0.00039757 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In1.007 -0.34462075 -0.00014568 -0.00016664 0.00000002 VJTIM 3 Mu3.0004 In3.006 In1.007 -0.31747188 -0.00038699 0.00023085 -0.00000009 VJTIM 3 Mu3.0005 In3.006 In1.007 -0.28849714 0.00033554 0.00037462 0.00000013 VJTIM 3 Mu3.0006 In3.006 In1.007 -0.26562185 0.00103619 0.00095630 0.00000099 VJTIM 3 Mu3.0007 In3.006 In1.007 -0.25205357 -0.00229993 -0.00171145 0.00000394 VJTIM 3 Mu3.0008 In3.006 In1.007 -0.24726070 0.00278823 0.00252745 0.00000705 VJTIM 3 Mu3.0009 In3.006 In1.007 -0.24177206 0.00053317 0.00039388 0.00000021 VJTIM 3 Mu3.0010 In3.006 In1.007 -0.22861649 -0.00003217 0.00012782 0.00000000 VJTIM 3 Mu3.0011 In3.006 In1.007 -0.20862702 -0.00054724 -0.00052384 0.00000029 VJTIM 3 Mu3.0012 In3.006 In1.007 -0.16699399 0.00033870 0.00021131 0.00000007 VJTIM 3 Mu3.0013 In3.006 In1.007 -0.16320331 0.00050710 0.00030693 0.00000016 VJTIM 3 Mu3.0001 In3.006 In1.008 -0.49823479 -0.00001146 -0.00002506 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.008 -0.43940689 0.00003833 0.00005402 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.008 -0.43085192 0.00014795 0.00014366 0.00000002 VJTIM 3 Mu3.0004 In3.006 In1.008 -0.40370304 -0.00003347 -0.00004246 0.00000000 VJTIM 3 Mu3.0005 In3.006 In1.008 -0.37472831 -0.00014058 -0.00016029 0.00000002 VJTIM 3 Mu3.0006 In3.006 In1.008 -0.35185301 0.00074992 0.00090973 0.00000068 VJTIM 3 Mu3.0007 In3.006 In1.008 -0.33828473 0.00010941 0.00012804 0.00000001 VJTIM 3 Mu3.0008 In3.006 In1.008 -0.33349186 0.00022250 0.00024887 0.00000006 VJTIM 3 Mu3.0009 In3.006 In1.008 -0.32800322 0.00067381 0.00073657 0.00000050 VJTIM 3 Mu3.0010 In3.006 In1.008 -0.31484766 0.00027349 0.00026780 0.00000007 VJTIM 3 Mu3.0011 In3.006 In1.008 -0.29485818 0.00000506 -0.00000873 0.00000000 VJTIM 3 Mu3.0012 In3.006 In1.008 -0.25322516 -0.00005648 -0.00003981 0.00000000 VJTIM 3 Mu3.0013 In3.006 In1.008 -0.24943447 -0.00000336 -0.00000521 0.00000000 VJTIM 3 Mu3.0001 In3.006 In1.009 -0.52705798 0.00009639 0.00009236 0.00000001 VJTIM 3 Mu3.0002 In3.006 In1.009 -0.46823009 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In1.006 -0.21563660 -0.00046370 -0.00048243 0.00000022 VJTIM 3 Mu3.0008 In3.007 In1.006 -0.21084373 0.00056588 0.00054604 0.00000031 VJTIM 3 Mu3.0009 In3.007 In1.006 -0.20535509 -0.00005061 -0.00007273 0.00000000 VJTIM 3 Mu3.0010 In3.007 In1.006 -0.19219952 0.00006051 0.00011416 0.00000001 VJTIM 3 Mu3.0011 In3.007 In1.006 -0.17221005 -0.00015259 -0.00014289 0.00000002 VJTIM 3 Mu3.0012 In3.007 In1.006 -0.13057702 0.00014167 0.00006673 0.00000001 VJTIM 3 Mu3.0013 In3.007 In1.006 -0.12678634 0.00032098 0.00023004 0.00000007 VJTIM 3 Mu3.0001 In3.007 In1.007 -0.43463528 0.00013874 0.00010266 0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.007 -0.37580738 -0.00061507 -0.00062768 0.00000039 VJTIM 3 Mu3.0003 In3.007 In1.007 -0.36725240 -0.00070948 -0.00070970 0.00000050 VJTIM 3 Mu3.0004 In3.007 In1.007 -0.34010352 0.00063162 0.00081109 0.00000051 VJTIM 3 Mu3.0005 In3.007 In1.007 -0.31112879 0.00121260 0.00142787 0.00000173 VJTIM 3 Mu3.0006 In3.007 In1.007 -0.28825349 -0.00492677 -0.00549609 0.00002708 VJTIM 3 Mu3.0007 In3.007 In1.007 -0.27468521 -0.00154227 -0.00165720 0.00000256 VJTIM 3 Mu3.0008 In3.007 In1.007 -0.26989234 -0.00118282 -0.00138405 0.00000164 VJTIM 3 Mu3.0009 In3.007 In1.007 -0.26440370 -0.00535311 -0.00612313 0.00003278 VJTIM 3 Mu3.0010 In3.007 In1.007 -0.25124814 -0.00265661 -0.00298719 0.00000794 VJTIM 3 Mu3.0011 In3.007 In1.007 -0.23125867 0.00134692 0.00146412 0.00000197 VJTIM 3 Mu3.0012 In3.007 In1.007 -0.18962564 -0.00195019 -0.00132793 0.00000259 VJTIM 3 Mu3.0013 In3.007 In1.007 -0.18583496 -0.00054732 -0.00038064 0.00000021 VJTIM 3 Mu3.0001 In3.007 In1.008 -0.52086644 -0.00002736 -0.00005889 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.008 -0.46203854 0.00011623 0.00019601 0.00000002 VJTIM 3 Mu3.0003 In3.007 In1.008 -0.45348356 0.00029004 0.00030798 0.00000009 VJTIM 3 Mu3.0004 In3.007 In1.008 -0.42633468 0.00058987 0.00069978 0.00000041 VJTIM 3 Mu3.0005 In3.007 In1.008 -0.39735995 -0.00063082 -0.00074482 0.00000047 VJTIM 3 Mu3.0006 In3.007 In1.008 -0.37448466 0.00009319 0.00011923 0.00000001 VJTIM 3 Mu3.0007 In3.007 In1.008 -0.36091638 0.00026664 0.00030735 0.00000008 VJTIM 3 Mu3.0008 In3.007 In1.008 -0.35612350 -0.00007185 -0.00008943 0.00000001 VJTIM 3 Mu3.0009 In3.007 In1.008 -0.35063487 0.00014132 0.00018535 0.00000003 VJTIM 3 Mu3.0010 In3.007 In1.008 -0.33747930 0.00019154 0.00023921 0.00000005 VJTIM 3 Mu3.0011 In3.007 In1.008 -0.31748983 -0.00002707 -0.00003007 0.00000000 VJTIM 3 Mu3.0012 In3.007 In1.008 -0.27585680 -0.00001025 -0.00001418 0.00000000 VJTIM 3 Mu3.0013 In3.007 In1.008 -0.27206612 0.00004806 0.00006898 0.00000000 VJTIM 3 Mu3.0001 In3.007 In1.009 -0.54968963 0.00014580 0.00015596 0.00000002 VJTIM 3 Mu3.0002 In3.007 In1.009 -0.49086173 -0.00091565 -0.00106787 0.00000098 VJTIM 3 Mu3.0003 In3.007 In1.009 -0.48230675 -0.00048128 -0.00055008 0.00000026 VJTIM 3 Mu3.0004 In3.007 In1.009 -0.45515788 -0.00027091 -0.00027189 0.00000007 VJTIM 3 Mu3.0005 In3.007 In1.009 -0.42618314 -0.00010167 -0.00013507 0.00000001 VJTIM 3 Mu3.0006 In3.007 In1.009 -0.40330785 -0.00310217 -0.00362861 0.00001126 VJTIM 3 Mu3.0007 In3.007 In1.009 -0.38973957 -0.00070325 -0.00098206 0.00000069 VJTIM 3 Mu3.0008 In3.007 In1.009 -0.38494670 -0.00168569 -0.00204101 0.00000344 VJTIM 3 Mu3.0009 In3.007 In1.009 -0.37945806 -0.00299983 -0.00381805 0.00001145 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.36630249 -0.00149023 -0.00204626 0.00000305 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.34631302 -0.00037928 -0.00049509 0.00000019 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.30467999 0.00154792 0.00113470 0.00000176 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.30088931 0.00035117 0.00024135 0.00000008 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.59619414 0.00030106 0.00023435 0.00000007 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.53736625 -0.00129411 -0.00132676 0.00000172 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.52881127 -0.00049789 -0.00049381 0.00000025 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.50166239 0.00027592 0.00029347 0.00000008 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.47268766 0.00018024 0.00022264 0.00000004 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.44981236 0.00083458 0.00101959 0.00000085 VJTIM 3 Mu3.0007 In3.007 In1.010 -0.43624408 0.00087657 0.00085607 0.00000075 VJTIM 3 Mu3.0008 In3.007 In1.010 -0.43145121 -0.00149481 -0.00153442 0.00000229 VJTIM 3 Mu3.0009 In3.007 In1.010 -0.42596257 0.00096979 0.00141965 0.00000138 VJTIM 3 Mu3.0010 In3.007 In1.010 -0.41280701 0.00045516 0.00061010 0.00000028 VJTIM 3 Mu3.0011 In3.007 In1.010 -0.39281754 -0.00143856 -0.00173258 0.00000249 VJTIM 3 Mu3.0012 In3.007 In1.010 -0.35118451 0.00389413 0.00326638 0.00001272 VJTIM 3 Mu3.0013 In3.007 In1.010 -0.34739382 0.00096976 0.00082130 0.00000080 VJTIM 3 Mu3.0001 In4.002 In2.002 0.21847074 -0.00005386 0.00006166 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.002 0.27729864 0.00042707 -0.00049541 -0.00000021 VJTIM 3 Mu3.0003 In4.002 In2.002 0.28585362 0.00081589 -0.00091077 -0.00000074 VJTIM 3 Mu3.0001 In4.002 In2.003 -0.40760131 0.00018810 0.00019425 0.00000004 VJTIM 3 Mu3.0002 In4.002 In2.003 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VJTIM 3 Mu3.0002 In4.002 In2.004 -0.45987072 -0.00008735 -0.00007327 0.00000001 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.45131574 0.00006574 0.00015584 0.00000001 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.42416686 0.00000306 0.00002093 0.00000000 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.39519213 -0.00018085 -0.00033210 0.00000006 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.37231684 -0.00003155 -0.00001446 0.00000000 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.35874856 -0.00007813 -0.00008478 0.00000001 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.35395568 0.00050613 0.00059596 0.00000030 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.34846705 -0.00010274 -0.00014241 0.00000001 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.33531148 -0.00000216 -0.00000848 0.00000000 VJTIM 3 Mu3.0011 In4.002 In2.004 -0.31532201 0.00031222 0.00034763 0.00000011 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.27368898 -0.00030854 -0.00032230 0.00000010 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.26989830 -0.00008794 -0.00008098 0.00000001 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.56587957 0.00004856 -0.00002116 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.50705167 -0.00108863 -0.00111328 0.00000121 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.49849669 -0.00186919 -0.00216760 0.00000405 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.47134781 0.00018141 0.00022890 0.00000004 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.44237308 -0.00071878 -0.00094638 0.00000068 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.41949779 0.00011624 0.00016133 0.00000002 VJTIM 3 Mu3.0007 In4.002 In2.005 -0.40592951 0.00022209 0.00025186 0.00000006 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.40113663 -0.00075160 -0.00088752 0.00000067 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.39564800 0.00044203 0.00048407 0.00000021 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.38249243 -0.00003272 -0.00003963 0.00000000 VJTIM 3 Mu3.0011 In4.002 In2.005 -0.36250296 -0.00049015 -0.00054281 0.00000027 VJTIM 3 Mu3.0012 In4.002 In2.005 -0.32086993 0.00041245 0.00043605 0.00000018 VJTIM 3 Mu3.0013 In4.002 In2.005 -0.31707925 -0.00008962 -0.00008675 0.00000001 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.59837329 -0.00014330 -0.00016434 0.00000002 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.53954539 0.00157104 0.00161607 0.00000254 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.53099042 0.00076603 0.00075790 0.00000058 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.50384154 0.00019216 0.00021203 0.00000004 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.47486680 0.00028274 0.00031416 0.00000009 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.45199151 0.00015828 0.00015338 0.00000002 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.43842323 -0.00019121 -0.00020828 0.00000004 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.43363036 0.00154095 0.00178662 0.00000275 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.42814172 -0.00021725 -0.00027377 0.00000006 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.41498615 0.00006894 0.00007558 0.00000001 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.39499668 0.00095458 0.00105460 0.00000101 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.35336365 -0.00086505 -0.00094024 0.00000081 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.34957297 -0.00021669 -0.00023554 0.00000005 VJTIM 3 Mu3.0001 In4.003 In2.002 0.20692509 -0.00006307 0.00007358 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.002 0.26575298 0.00026008 -0.00032870 -0.00000009 VJTIM 3 Mu3.0003 In4.003 In2.002 0.27430796 0.00076880 -0.00088885 -0.00000068 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.41914697 0.00031866 0.00037366 0.00000012 VJTIM 3 Mu3.0002 In4.003 In2.003 -0.36031907 -0.00315126 -0.00313605 0.00000988 VJTIM 3 Mu3.0003 In4.003 In2.003 -0.35176409 -0.00398169 -0.00470055 0.00001872 VJTIM 3 Mu3.0004 In4.003 In2.003 -0.32461521 -0.00055179 -0.00064440 0.00000036 VJTIM 3 Mu3.0005 In4.003 In2.003 -0.29564048 0.00050362 -0.00004512 -0.00000002 VJTIM 3 Mu3.0006 In4.003 In2.003 -0.27276519 -0.00087053 -0.00092890 0.00000081 VJTIM 3 Mu3.0007 In4.003 In2.003 -0.25919691 -0.00055376 -0.00057322 0.00000032 VJTIM 3 Mu3.0008 In4.003 In2.003 -0.25440403 -0.00011499 -0.00011656 0.00000001 VJTIM 3 Mu3.0009 In4.003 In2.003 -0.24891540 -0.00111839 -0.00112359 0.00000126 VJTIM 3 Mu3.0010 In4.003 In2.003 -0.23575983 -0.00016031 -0.00016646 0.00000003 VJTIM 3 Mu3.0011 In4.003 In2.003 -0.21577036 0.00023892 0.00022650 0.00000005 VJTIM 3 Mu3.0012 In4.003 In2.003 -0.17413733 -0.00013922 -0.00011551 0.00000002 VJTIM 3 Mu3.0013 In4.003 In2.003 -0.17034665 0.00044169 0.00032101 0.00000014 VJTIM 3 Mu3.0001 In4.003 In2.004 -0.53024427 -0.00011480 -0.00012071 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.004 -0.47141637 0.00152707 0.00160191 0.00000245 VJTIM 3 Mu3.0003 In4.003 In2.004 -0.46286140 0.00253714 0.00272427 0.00000691 VJTIM 3 Mu3.0004 In4.003 In2.004 -0.43571252 -0.00000419 0.00000746 0.00000000 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.40673778 0.00059162 0.00012693 0.00000008 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.38386249 0.00002679 0.00005450 0.00000000 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.37029421 -0.00008202 -0.00008673 0.00000001 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.36550134 0.00038705 0.00044786 0.00000017 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.36001270 -0.00000413 -0.00001708 0.00000000 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.34685713 -0.00003005 -0.00003053 0.00000000 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.32686766 0.00022974 0.00026165 0.00000006 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.28523464 -0.00015193 -0.00015456 0.00000002 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.28144395 -0.00008323 -0.00006727 0.00000001 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.57742522 0.00021196 0.00026335 0.00000006 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.51859732 -0.00371796 -0.00353107 0.00001313 VJTIM 3 Mu3.0003 In4.003 In2.005 -0.51004235 -0.00516113 -0.00581150 0.00002999 VJTIM 3 Mu3.0004 In4.003 In2.005 -0.48289347 0.00009309 0.00011642 0.00000001 VJTIM 3 Mu3.0005 In4.003 In2.005 -0.45391874 -0.00012191 -0.00064020 0.00000008 VJTIM 3 Mu3.0006 In4.003 In2.005 -0.43104344 0.00004227 0.00005836 0.00000000 VJTIM 3 Mu3.0007 In4.003 In2.005 -0.41747516 0.00022996 0.00025643 0.00000006 VJTIM 3 Mu3.0008 In4.003 In2.005 -0.41268229 -0.00056399 -0.00066539 0.00000038 VJTIM 3 Mu3.0009 In4.003 In2.005 -0.40719365 0.00018443 0.00017111 0.00000003 VJTIM 3 Mu3.0010 In4.003 In2.005 -0.39403809 -0.00005988 -0.00006895 0.00000000 VJTIM 3 Mu3.0011 In4.003 In2.005 -0.37404862 -0.00039021 -0.00043008 0.00000017 VJTIM 3 Mu3.0012 In4.003 In2.005 -0.33241559 0.00017852 0.00017165 0.00000003 VJTIM 3 Mu3.0013 In4.003 In2.005 -0.32862490 -0.00008858 -0.00010174 0.00000001 VJTIM 3 Mu3.0001 In4.003 In2.006 -0.60991895 -0.00029352 -0.00024024 0.00000007 VJTIM 3 Mu3.0002 In4.003 In2.006 -0.55109105 0.00112453 0.00109608 0.00000123 VJTIM 3 Mu3.0003 In4.003 In2.006 -0.54253607 0.00069187 0.00071164 0.00000049 VJTIM 3 Mu3.0004 In4.003 In2.006 -0.51538719 0.00011915 0.00012321 0.00000001 VJTIM 3 Mu3.0005 In4.003 In2.006 -0.48641246 0.00015478 0.00017740 0.00000003 VJTIM 3 Mu3.0006 In4.003 In2.006 -0.46353716 0.00018103 0.00017575 0.00000003 VJTIM 3 Mu3.0007 In4.003 In2.006 -0.44996888 -0.00007599 -0.00008817 0.00000001 VJTIM 3 Mu3.0008 In4.003 In2.006 -0.44517601 0.00098818 0.00112928 0.00000112 VJTIM 3 Mu3.0009 In4.003 In2.006 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4 Mu4.0009 In3.004 In2.003 -0.15254516 -0.00202577 -0.00163418 0.00000331 VJTIM 4 Mu4.0010 In3.004 In2.003 -0.13853513 -0.00028504 -0.00020616 0.00000006 VJTIM 4 Mu4.0011 In3.004 In2.003 -0.13451584 -0.00017974 -0.00012195 0.00000002 VJTIM 4 Mu4.0012 In3.004 In2.003 -0.12629222 0.00280909 0.00195549 0.00000549 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.38135583 0.00037685 0.00043246 0.00000016 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.37286157 0.00017862 0.00017425 0.00000003 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.32870255 0.00096316 0.00102650 0.00000099 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.31674843 0.00002289 0.00001095 0.00000000 VJTIM 4 Mu4.0005 In3.004 In2.004 -0.31452110 -0.00012302 -0.00015532 0.00000002 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.31408658 -0.00017835 -0.00022282 0.00000004 VJTIM 4 Mu4.0007 In3.004 In2.004 -0.30137225 -0.00004039 -0.00005020 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.29503093 -0.00080333 -0.00089570 0.00000072 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.26364246 -0.00122010 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0.00000000 VJTIM 4 Mu4.0010 In3.006 In2.003 -0.24003586 -0.00007216 -0.00006446 0.00000000 VJTIM 4 Mu4.0011 In3.006 In2.003 -0.23601657 0.00013551 0.00005351 0.00000001 VJTIM 4 Mu4.0012 In3.006 In2.003 -0.22779296 -0.00006174 -0.00011478 0.00000001 VJTIM 4 Mu4.0001 In3.006 In2.004 -0.48285657 -0.00166547 -0.00179420 0.00000299 VJTIM 4 Mu4.0002 In3.006 In2.004 -0.47436230 -0.00282022 -0.00311297 0.00000878 VJTIM 4 Mu4.0003 In3.006 In2.004 -0.43020328 -0.00076770 -0.00085887 0.00000066 VJTIM 4 Mu4.0004 In3.006 In2.004 -0.41824917 0.00051118 0.00017201 0.00000009 VJTIM 4 Mu4.0005 In3.006 In2.004 -0.41602184 0.00016962 0.00022195 0.00000004 VJTIM 4 Mu4.0006 In3.006 In2.004 -0.41558731 -0.00773831 -0.00830582 0.00006427 VJTIM 4 Mu4.0007 In3.006 In2.004 -0.40287298 0.00000034 -0.00009226 0.00000000 VJTIM 4 Mu4.0008 In3.006 In2.004 -0.39653167 0.00038234 0.00041376 0.00000016 VJTIM 4 Mu4.0009 In3.006 In2.004 -0.36514319 0.00114423 0.00121938 0.00000140 VJTIM 4 Mu4.0010 In3.006 In2.004 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4 Mu4.0011 In3.006 In2.005 -0.39429483 0.00042131 0.00040318 0.00000017 VJTIM 4 Mu4.0012 In3.006 In2.005 -0.38607121 -0.00029886 -0.00032026 0.00000010 VJTIM 4 Mu4.0001 In3.006 In2.006 -0.56253124 0.00010310 0.00010150 0.00000001 VJTIM 4 Mu4.0002 In3.006 In2.006 -0.55403697 -0.00019003 -0.00022373 0.00000004 VJTIM 4 Mu4.0003 In3.006 In2.006 -0.50987796 0.00122174 0.00120868 0.00000148 VJTIM 4 Mu4.0004 In3.006 In2.006 -0.49792384 -0.00008091 -0.00007178 0.00000001 VJTIM 4 Mu4.0005 In3.006 In2.006 -0.49569651 -0.00023324 -0.00023798 0.00000006 VJTIM 4 Mu4.0006 In3.006 In2.006 -0.49526199 0.00000818 0.00000742 0.00000000 VJTIM 4 Mu4.0007 In3.006 In2.006 -0.48254766 -0.00022930 -0.00023660 0.00000005 VJTIM 4 Mu4.0008 In3.006 In2.006 -0.47620634 -0.00030862 -0.00029166 0.00000009 VJTIM 4 Mu4.0009 In3.006 In2.006 -0.44481787 -0.00026972 -0.00026468 0.00000007 VJTIM 4 Mu4.0010 In3.006 In2.006 -0.43080784 -0.00019830 -0.00022875 0.00000005 VJTIM 4 Mu4.0011 In3.006 In2.006 -0.42678855 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0.00000120 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.42550463 -0.00013945 -0.00014046 0.00000002 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.41916331 -0.00139037 -0.00175539 0.00000244 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.38777484 -0.00339892 -0.00401112 0.00001363 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.37376481 -0.00030213 -0.00029943 0.00000009 VJTIM 4 Mu4.0011 In3.007 In2.004 -0.36974552 -0.00064482 -0.00076581 0.00000049 VJTIM 4 Mu4.0012 In3.007 In2.004 -0.36152190 0.00338605 0.00436785 0.00001479 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.55266916 -0.00036668 -0.00030814 0.00000011 VJTIM 4 Mu4.0002 In3.007 In2.005 -0.54417490 0.00029403 0.00046752 0.00000014 VJTIM 4 Mu4.0003 In3.007 In2.005 -0.50001588 -0.00407207 -0.00442528 0.00001802 VJTIM 4 Mu4.0004 In3.007 In2.005 -0.48806176 -0.00025550 -0.00034288 0.00000009 VJTIM 4 Mu4.0005 In3.007 In2.005 -0.48583443 0.00039432 0.00043159 0.00000017 VJTIM 4 Mu4.0006 In3.007 In2.005 -0.48539991 -0.00035848 -0.00042957 0.00000015 VJTIM 4 Mu4.0007 In3.007 In2.005 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Mu4.0008 In3.007 In2.006 -0.49883799 -0.00014922 -0.00020076 0.00000003 VJTIM 4 Mu4.0009 In3.007 In2.006 -0.46744951 0.00003159 0.00003403 0.00000000 VJTIM 4 Mu4.0010 In3.007 In2.006 -0.45343948 -0.00088554 -0.00096646 0.00000086 VJTIM 4 Mu4.0011 In3.007 In2.006 -0.44942019 -0.00167074 -0.00194743 0.00000325 VJTIM 4 Mu4.0012 In3.007 In2.006 -0.44119658 0.00000058 -0.00000529 0.00000000 VJTIM 4 Mu4.0001 In4.002 In1.004 0.28314800 0.00017808 -0.00025721 -0.00000005 VJTIM 4 Mu4.0002 In4.002 In1.004 0.29164227 0.00019149 -0.00024254 -0.00000005 VJTIM 4 Mu4.0001 In4.002 In1.005 0.26628417 -0.00025493 0.00025128 -0.00000006 VJTIM 4 Mu4.0002 In4.002 In1.005 0.27477844 -0.00044294 0.00044995 -0.00000020 VJTIM 4 Mu4.0001 In4.002 In1.006 -0.29993805 0.00069597 0.00078624 0.00000055 VJTIM 4 Mu4.0002 In4.002 In1.006 -0.29144378 0.00044462 0.00052238 0.00000023 VJTIM 4 Mu4.0003 In4.002 In1.006 -0.24728476 -0.00021732 -0.00030252 0.00000007 VJTIM 4 Mu4.0004 In4.002 In1.006 -0.23533065 0.00149447 0.00162618 0.00000243 VJTIM 4 Mu4.0005 In4.002 In1.006 -0.23310332 -0.00016912 -0.00014850 0.00000003 VJTIM 4 Mu4.0006 In4.002 In1.006 -0.23266879 -0.00063521 -0.00065495 0.00000042 VJTIM 4 Mu4.0007 In4.002 In1.006 -0.21995446 -0.00004768 -0.00004220 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.006 -0.21361315 -0.00017192 -0.00018651 0.00000003 VJTIM 4 Mu4.0009 In4.002 In1.006 -0.18222467 -0.00236606 -0.00211548 0.00000501 VJTIM 4 Mu4.0010 In4.002 In1.006 -0.16821465 -0.00028582 -0.00026484 0.00000008 VJTIM 4 Mu4.0011 In4.002 In1.006 -0.16419536 -0.00036082 -0.00030127 0.00000011 VJTIM 4 Mu4.0012 In4.002 In1.006 -0.15597174 0.00216198 0.00170027 0.00000368 VJTIM 4 Mu4.0001 In4.002 In1.007 -0.35898666 0.00117277 0.00124363 0.00000146 VJTIM 4 Mu4.0002 In4.002 In1.007 -0.35049240 0.00123311 0.00128117 0.00000158 VJTIM 4 Mu4.0003 In4.002 In1.007 -0.30633338 -0.00018990 -0.00020963 0.00000004 VJTIM 4 Mu4.0004 In4.002 In1.007 -0.29437926 0.00053769 0.00052528 0.00000028 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.29215193 0.00053199 0.00036524 0.00000019 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.29171741 0.00154888 0.00177609 0.00000275 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.27900308 -0.00042288 -0.00042218 0.00000018 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.27266176 -0.00006918 -0.00008331 0.00000001 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.24127329 -0.00174989 -0.00177525 0.00000311 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.22726326 -0.00128430 -0.00105084 0.00000135 VJTIM 4 Mu4.0011 In4.002 In1.007 -0.22324397 -0.00090567 -0.00087107 0.00000079 VJTIM 4 Mu4.0012 In4.002 In1.007 -0.21502036 0.00170147 0.00159271 0.00000271 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.44521783 -0.00024919 -0.00035565 0.00000009 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.43672356 -0.00028464 -0.00036108 0.00000010 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.39256454 0.00027217 0.00032277 0.00000009 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.38061042 -0.00068628 -0.00082394 0.00000057 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.37838310 -0.00000211 0.00000489 0.00000000 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.37794857 0.00006216 0.00007506 0.00000000 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.36523424 -0.00002241 -0.00001415 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.35889293 -0.00031420 -0.00027630 0.00000009 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.32750445 0.00080181 0.00097531 0.00000078 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.31349442 0.00012114 0.00013526 0.00000002 VJTIM 4 Mu4.0011 In4.002 In1.008 -0.30947513 0.00006035 0.00007555 0.00000000 VJTIM 4 Mu4.0012 In4.002 In1.008 -0.30125152 -0.00040071 -0.00047806 0.00000019 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.47404102 0.00151216 0.00164784 0.00000249 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.46554675 0.00140938 0.00148847 0.00000210 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.42138774 -0.00040471 -0.00044809 0.00000018 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.40943362 -0.00026257 -0.00040552 0.00000011 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.40720629 -0.00075970 -0.00056193 0.00000043 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.40677176 0.00201634 0.00230603 0.00000465 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.39405743 0.00047577 0.00046850 0.00000022 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.38771612 0.00005213 0.00005066 0.00000000 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.35632765 -0.00017741 -0.00019592 0.00000003 VJTIM 4 Mu4.0010 In4.002 In1.009 -0.34231762 0.00145554 0.00133298 0.00000194 VJTIM 4 Mu4.0011 In4.002 In1.009 -0.33829833 0.00133790 0.00149344 0.00000200 VJTIM 4 Mu4.0012 In4.002 In1.009 -0.33007471 0.00011056 0.00014605 0.00000002 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.52054553 0.00099081 0.00097370 0.00000096 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.51205127 0.00030689 0.00021685 0.00000007 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.46789225 -0.00101344 -0.00101758 0.00000103 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.45593813 0.00030245 0.00042969 0.00000013 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.45371080 -0.00087211 -0.00052451 0.00000046 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.45327628 -0.00041598 -0.00057604 0.00000024 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.44056195 0.00059773 0.00053577 0.00000032 VJTIM 4 Mu4.0008 In4.002 In1.010 -0.43422063 0.00020354 0.00020949 0.00000004 VJTIM 4 Mu4.0009 In4.002 In1.010 -0.40283216 -0.00000573 -0.00004919 0.00000000 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.38882213 0.00221766 0.00190774 0.00000423 VJTIM 4 Mu4.0011 In4.002 In1.010 -0.38480284 0.00211435 0.00224234 0.00000474 VJTIM 4 Mu4.0012 In4.002 In1.010 -0.37657922 0.00010611 0.00011711 0.00000001 VJTIM 4 Mu4.0001 In4.003 In1.004 0.27160235 0.00014327 -0.00017525 -0.00000003 VJTIM 4 Mu4.0002 In4.003 In1.004 0.28009662 0.00021589 -0.00019453 -0.00000004 VJTIM 4 Mu4.0001 In4.003 In1.005 0.25473852 0.00010612 -0.00014816 -0.00000002 VJTIM 4 Mu4.0002 In4.003 In1.005 0.26323278 -0.00008171 0.00010957 -0.00000001 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.31148370 0.00054625 0.00058478 0.00000032 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.30298944 0.00052306 0.00053494 0.00000028 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.25883042 -0.00060424 -0.00064732 0.00000039 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.24687630 0.00098415 0.00108172 0.00000106 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.24464897 -0.00011723 -0.00011209 0.00000001 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.24421445 -0.00146672 -0.00147668 0.00000217 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.23150012 -0.00007292 -0.00006708 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.22515880 0.00015204 0.00010683 0.00000002 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.19377033 -0.00396127 -0.00350394 0.00001388 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.17976030 -0.00008062 -0.00011292 0.00000001 VJTIM 4 Mu4.0011 In4.003 In1.006 -0.17574101 -0.00006229 -0.00005446 0.00000000 VJTIM 4 Mu4.0012 In4.003 In1.006 -0.16751739 0.00414695 0.00332168 0.00001377 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.37053232 -0.00010602 -0.00006392 0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.36203805 0.00009495 0.00026332 0.00000003 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.31787904 -0.00047655 -0.00046043 0.00000022 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.30592492 0.00029830 -0.00010953 -0.00000003 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.30369759 -0.00002315 -0.00003359 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.30326306 0.00815761 0.00883971 0.00007211 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.29054873 -0.00012772 -0.00012351 0.00000002 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.28420742 0.00006802 0.00001500 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.25281895 -0.00251350 -0.00256149 0.00000644 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.23880892 -0.00306571 -0.00225873 0.00000692 VJTIM 4 Mu4.0011 In4.003 In1.007 -0.23478963 -0.00226644 -0.00210195 0.00000476 VJTIM 4 Mu4.0012 In4.003 In1.007 -0.22656601 0.00203520 0.00187775 0.00000382 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.45676348 -0.00005643 -0.00010568 0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.44826921 -0.00018014 -0.00019714 0.00000004 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.40411020 0.00000894 0.00009291 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.39215608 -0.00036902 -0.00042738 0.00000016 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.38992875 0.00001708 0.00004014 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.008 -0.38949423 -0.00017110 -0.00017550 0.00000003 VJTIM 4 Mu4.0007 In4.003 In1.008 -0.37677990 -0.00000419 -0.00000402 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.008 -0.37043858 0.00001402 0.00000441 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.33905011 0.00092527 0.00111000 0.00000103 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.32504008 0.00013207 0.00014742 0.00000002 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.32102079 0.00004602 0.00005639 0.00000000 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.31279717 -0.00082405 -0.00088611 0.00000073 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.48558667 0.00015834 0.00024228 0.00000004 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.47709241 0.00036716 0.00048424 0.00000018 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.43293339 -0.00042551 -0.00048588 0.00000021 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.42097927 0.00020898 -0.00024257 -0.00000005 VJTIM 4 Mu4.0005 In4.003 In1.009 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Mu4.0006 In4.003 In1.010 -0.46482193 -0.00313693 -0.00339212 0.00001064 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.45210760 0.00044381 0.00052404 0.00000023 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.44576629 -0.00009632 -0.00001279 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.41437781 0.00045066 0.00040188 0.00000018 VJTIM 4 Mu4.0010 In4.003 In1.010 -0.40036778 0.00535044 0.00391027 0.00002092 VJTIM 4 Mu4.0011 In4.003 In1.010 -0.39634849 0.00389307 0.00332465 0.00001294 VJTIM 4 Mu4.0012 In4.003 In1.010 -0.38812488 -0.00042608 -0.00036435 0.00000016 ATVX 1 Mu1.0242 Se1.035 2.01059347 0.05485562 -0.02610931 -0.00143224 ATVX 4 Mu4.0247 Se4.015 2.11422225 0.05926152 -0.02688387 -0.00159318 AIVX 3 Mu3.0003 In3.004 Se1.024 0.83032555 -0.02953007 0.02868975 -0.00084721 AIVX 3 Mu3.0051 In3.004 Se1.024 1.02566401 -0.03977824 0.03344333 -0.00133032 AIVX 3 Mu3.0051 In1.008 Se3.018 0.98763370 -0.02964516 0.02565283 -0.00076048 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.27859825 -0.00048954 0.00065490 -0.00000032 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.24610452 0.00003389 -0.00004312 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.27850374 -0.00007473 0.00006708 -0.00000001 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.29065696 -0.00002086 0.00003024 0.00000000 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26220107 0.00035162 -0.00043787 -0.00000015 VJAIP 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29460029 0.00016966 -0.00020389 -0.00000003 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.27621187 0.00025295 -0.00033259 -0.00000008 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.22970735 0.00028531 -0.00033736 -0.00000010 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29389098 0.00047325 -0.00065733 -0.00000031 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26210657 -0.00127905 0.00160167 -0.00000205 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27425979 -0.00022822 0.00029240 -0.00000007 VJAIP 2 Mu2.0001 Se1.014 In4.002 In3.007 0.29878179 -0.00021858 0.00032410 -0.00000007 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.28723614 0.00029933 -0.00041684 -0.00000012 VJAIP 2 Mu2.0001 Se2.009 In1.010 In1.010 0.29542344 -0.00028280 0.00038339 -0.00000011 VJAIP 2 Mu2.0001 Se2.009 In2.005 In2.005 0.29361438 -0.00066386 0.00086949 -0.00000058 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26112066 -0.00129100 0.00160717 -0.00000207 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.22862694 -0.00176826 0.00206809 -0.00000366 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29281057 0.00014728 -0.00015861 -0.00000002 VJAIP 2 Mu2.0001 Se2.009 In3.007 In3.007 0.29988053 0.00000134 -0.00001289 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.27360131 -0.00079331 0.00101297 -0.00000080 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.005 0.29438762 0.00005438 -0.00006905 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.26189390 0.00035111 -0.00045065 -0.00000016 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27175597 0.00016336 -0.00021665 -0.00000004 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.23926225 0.00006179 -0.00007434 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28142662 -0.00096828 0.00124440 -0.00000120 VJAIP 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29233395 -0.00013496 0.00017245 -0.00000002 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.28499896 0.00014495 -0.00018335 -0.00000003 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.25250523 -0.00003997 0.00004750 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.29466961 0.00017294 -0.00020357 -0.00000004 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27054979 0.00001999 -0.00002494 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29133610 0.00010510 -0.00012946 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25884238 0.00001236 -0.00000822 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29124160 -0.00014251 0.00019878 -0.00000003 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26870446 0.00015636 -0.00013831 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23621074 -0.00001310 0.00001215 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29524248 0.00002839 -0.00003768 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26860995 -0.00036715 0.00049577 -0.00000018 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28076317 0.00004350 -0.00006105 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28928244 -0.00009008 0.00011506 -0.00000001 VJAIP 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29974768 -0.00002933 0.00006513 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28820202 0.00015878 -0.00020902 -0.00000003 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27380227 -0.00002455 0.00003853 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28781306 0.00003452 -0.00003954 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24130855 0.00003504 -0.00004434 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28347292 -0.00003306 0.00003508 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29883733 -0.00043398 0.00058537 -0.00000025 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28237944 -0.00005340 0.00006271 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24988572 0.00003822 -0.00006418 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.27859825 -0.00010930 0.00013414 -0.00000001 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26220107 -0.00003015 0.00003415 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29460029 0.00013529 -0.00019984 -0.00000003 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.27621187 -0.00024217 0.00031646 -0.00000008 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.22970735 -0.00022104 0.00025045 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29389098 0.00012143 -0.00015106 -0.00000002 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26210657 -0.00066091 0.00081105 -0.00000054 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27425979 0.00028026 -0.00033681 -0.00000009 VJAIM 2 Mu2.0001 Se1.014 In4.002 In3.007 0.29878179 -0.00007687 0.00011948 -0.00000001 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.28723614 -0.00006622 0.00010154 -0.00000001 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26112066 -0.00065875 0.00080376 -0.00000053 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.27360131 -0.00116998 0.00145443 -0.00000170 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.005 0.29438762 0.00031558 -0.00041003 -0.00000013 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.26189390 0.00050268 -0.00062649 -0.00000031 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27175597 -0.00002368 0.00000070 0.00000000 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.23926225 0.00009794 -0.00011433 -0.00000001 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28142662 -0.00144906 0.00180999 -0.00000262 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29233395 -0.00041763 0.00054286 -0.00000023 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.28499896 0.00001273 -0.00001682 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27054979 0.00005062 -0.00006577 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29133610 -0.00001682 0.00002125 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25884238 -0.00001639 0.00001771 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29124160 0.00026502 -0.00037086 -0.00000010 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26870446 0.00021141 -0.00026182 -0.00000006 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23621074 -0.00002186 0.00002589 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29524248 0.00000266 -0.00000340 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26860995 0.00053870 -0.00071076 -0.00000038 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28076317 0.00000902 -0.00000818 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28928244 0.00001996 -0.00002330 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29974768 -0.00011754 0.00013008 -0.00000002 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28820202 -0.00025601 0.00035515 -0.00000009 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27380227 0.00001188 -0.00001057 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28781306 -0.00000963 0.00001777 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24130855 0.00000162 -0.00000193 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28347292 -0.00000939 0.00001283 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29883733 0.00005782 -0.00007644 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28237944 0.00001834 -0.00002467 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9917 1.9913 1.9897 1.9891 1.9856 1.9847 1.9809 1.9760 1.9744 1 FE 1s 0.5827 -0.1041 -0.0412 -0.0657 0.0758 -0.0148 -0.1156 0.0024 -0.1083 -0.0002 2 FE 1s 1.0295 -0.1976 -0.0777 -0.1200 0.1377 -0.0268 -0.2120 0.0046 -0.2214 -0.0002 3 FE 1s 0.6657 -0.1314 -0.0556 -0.1095 0.1336 -0.0290 -0.2272 0.0033 -0.1542 -0.0005 4 FE 1s 0.0721 0.1597 0.0570 0.0547 -0.0539 0.0028 0.0545 -0.0052 0.2224 -0.0002 5 FE 1s -0.0119 -0.0190 -0.0049 0.0054 -0.0090 0.0042 0.0111 0.0024 -0.0582 0.0003 6 FE 1s 0.0065 -0.0072 -0.0007 0.0110 -0.0169 0.0051 0.0431 -0.0002 0.0038 0.0001 7 FE 2px 0.0000 -0.0305 0.0731 0.0798 0.0701 -0.0816 0.0134 -0.0210 -0.0014 0.0233 8 FE 2px -0.0001 -0.2015 0.4807 0.5298 0.4638 -0.5471 0.0889 -0.1429 -0.0094 0.1599 9 FE 2px -0.0001 -0.1070 0.2591 0.2609 0.2276 -0.3174 0.0481 -0.0574 -0.0044 0.0708 10 FE 2px -0.0002 -0.0206 0.0661 0.0160 0.0318 0.1092 -0.0080 0.0305 0.0013 -0.0582 11 FE 2px 0.0002 -0.0178 0.0461 0.0886 0.1007 0.2700 -0.0189 -0.0419 0.0001 -0.0093 12 FE 2pz -0.0001 -0.0570 -0.0021 0.0742 -0.0903 0.0003 -0.0827 0.0011 0.0408 -0.0009 13 FE 2pz -0.0006 -0.3736 -0.0124 0.4909 -0.5958 0.0011 -0.5550 0.0071 0.2794 -0.0058 14 FE 2pz -0.0078 -0.2041 -0.0102 0.2468 -0.2971 -0.0046 -0.3311 0.0043 0.1278 -0.0027 15 FE 2pz 0.0193 -0.0886 -0.0192 0.0608 -0.0998 0.0303 0.2480 -0.0021 -0.0863 0.0005 16 FE 2pz 0.0265 -0.0042 0.0053 0.0486 -0.0699 0.0204 0.1606 -0.0024 0.0127 0.0000 17 FE 3d0 0.0058 0.0061 0.0017 -0.0048 0.0042 -0.0025 0.0033 -0.0002 0.0444 -0.0027 18 FE 3d0 0.0065 0.0076 0.0026 0.0016 -0.0034 0.0006 0.0197 -0.0004 0.0297 -0.0011 19 FE 3d0 0.0047 0.0032 0.0034 0.0139 -0.0186 0.0038 0.0178 0.0015 -0.0042 -0.0001 20 FE 3d1+ -0.0005 0.0073 -0.0297 0.0405 0.0327 0.0706 -0.0058 -0.0778 0.0000 0.1109 21 FE 3d1+ 0.0011 0.0017 -0.0159 0.0440 0.0420 0.0897 -0.0088 -0.0506 -0.0021 0.0525 22 FE 3d1+ -0.0002 -0.0118 0.0306 0.0565 0.0651 0.1786 -0.0128 -0.0369 -0.0006 0.0217 23 FE 3d2+ -0.0005 0.0000 0.0056 -0.0243 -0.0231 -0.0404 0.0021 -0.0764 -0.0009 -0.0599 24 FE 3d2+ 0.0003 0.0005 0.0015 -0.0272 -0.0262 -0.0520 0.0023 -0.0505 -0.0016 -0.0351 25 FE 3d2+ -0.0003 0.0104 -0.0249 -0.0667 -0.0736 -0.2015 0.0138 0.0352 -0.0002 -0.0451 26 FE 4f0 -0.0003 0.0004 0.0006 0.0011 -0.0001 0.0008 -0.0015 -0.0001 0.0003 0.0002 27 FE 4f1+ -0.0001 0.0002 0.0023 -0.0006 0.0024 -0.0008 0.0007 0.0008 -0.0005 -0.0030 28 FE 4f2+ 0.0001 0.0001 -0.0014 0.0011 -0.0003 -0.0015 0.0008 0.0030 0.0001 0.0033 29 FE 4f3+ 0.0001 0.0006 0.0008 0.0011 -0.0002 -0.0005 -0.0013 -0.0001 0.0010 0.0000 30 H1 1s 0.0003 0.0299 0.0734 -0.0328 -0.0734 0.0009 -0.0168 -0.0219 -0.1298 0.1966 31 H1 1s 0.0007 -0.0145 0.0182 0.0346 0.0083 0.1007 0.0242 -0.0135 -0.0543 0.0818 32 H2 1s 0.0007 0.0986 -0.0199 0.1184 -0.0189 0.0022 -0.0248 0.0279 -0.2625 -0.1957 33 H2 1s 0.0010 -0.0105 -0.0199 0.0056 -0.0674 -0.0864 0.0720 0.0165 -0.1127 -0.0826 34 O1 1s -0.0315 -0.1415 -0.3560 0.1216 0.1683 -0.0235 0.0635 0.0236 0.0016 0.0431 35 O1 1s 0.0367 0.1557 0.4334 -0.1190 -0.1657 0.1063 -0.0760 -0.0629 0.0075 -0.0950 36 O1 2px -0.0159 -0.0097 -0.0189 -0.0074 -0.0680 -0.0022 -0.0077 -0.0406 -0.2664 0.4025 37 O1 2px -0.0161 -0.0039 -0.0409 -0.0143 -0.0531 -0.0457 -0.0218 -0.0300 -0.2102 0.3351 38 O1 2px 0.0002 0.0284 -0.0130 -0.0500 -0.0513 -0.1306 -0.0205 0.0017 -0.0112 0.0609 39 O23 1s -0.0644 -0.4994 0.1241 -0.3229 0.0032 0.0342 0.1096 -0.0257 0.0006 -0.0441 40 O23 1s 0.0745 0.5844 -0.1655 0.3505 -0.0304 -0.1190 -0.1162 0.0630 0.0227 0.0959 41 O23 2px 0.0151 0.0009 0.0502 -0.0306 0.0430 -0.0159 0.0115 0.6690 0.2759 0.3180 42 O23 2px 0.0154 0.0083 0.0262 -0.0226 0.0143 -0.0556 0.0321 0.5593 0.2180 0.2710 43 O23 2px -0.0009 -0.0028 -0.0510 -0.1046 -0.1195 -0.3130 0.0525 0.1450 0.0113 0.0484 44 O23 2py 0.0281 0.0470 -0.0465 -0.0825 0.0204 -0.0059 -0.0015 -0.4458 0.4606 0.2775 45 O23 2py 0.0279 0.0471 -0.0516 -0.0518 -0.0044 -0.0224 0.0345 -0.3674 0.3627 0.2271 46 O23 2py -0.0004 -0.0360 -0.0078 0.0016 -0.0019 0.0413 0.0470 -0.0811 0.0185 0.0431 47 N1 1s 0.0220 -0.0176 0.0199 0.0748 -0.0231 0.1153 0.1256 -0.0113 0.0003 0.0070 48 N1 2px -0.0469 0.0430 -0.0468 -0.1763 0.0524 -0.2818 -0.3023 0.0234 0.0026 -0.0182 49 N1 2px -0.0389 0.0545 -0.0875 -0.2025 -0.0277 -0.4312 -0.2344 0.0398 0.0081 -0.0044 50 N1 2py -0.0812 0.0760 -0.0857 -0.3100 0.0845 -0.5059 -0.5216 0.0482 0.0047 -0.0285 51 N1 2py -0.0673 0.0705 -0.0828 -0.2860 0.0338 -0.5086 -0.4221 0.0414 0.0135 -0.0391 52 N1 2pz -0.0652 0.0605 -0.0711 -0.2513 0.0639 -0.4140 -0.4169 0.0317 0.0013 -0.0246 53 N1 2pz -0.0803 0.0798 -0.0763 -0.2944 0.1006 -0.4627 -0.5159 0.0533 0.0231 -0.0228 54 N2 1s 0.0109 0.0015 -0.0161 -0.0122 -0.0677 -0.0898 0.0729 0.0101 0.0002 -0.0066 55 N2 2px 0.0465 0.0072 -0.0821 -0.0646 -0.3272 -0.4576 0.3535 0.0474 -0.0025 -0.0320 56 N2 2px 0.0385 0.0178 -0.1042 -0.1093 -0.3338 -0.5550 0.3021 0.0510 -0.0081 -0.0344 57 N2 2pz -0.0323 -0.0067 0.0598 0.0488 0.2314 0.3296 -0.2455 -0.0275 0.0006 0.0233 58 N2 2pz -0.0398 -0.0004 0.0658 0.0427 0.2672 0.3571 -0.2982 -0.0487 0.0110 0.0213 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.5720 1.2413 1.0016 0.0220 0.0212 0.0180 0.0156 0.0123 0.0120 0.0093 1 FE 1s 0.0000 -0.0029 -0.0002 0.2023 0.0055 0.0004 0.0694 -0.0406 0.1645 0.1069 2 FE 1s 0.0003 -0.0056 -0.0005 0.5562 0.0166 0.0009 0.1898 -0.1298 0.5171 0.3570 3 FE 1s -0.0003 -0.0074 -0.0001 0.1257 -0.0015 0.0006 0.0583 0.0231 -0.0623 -0.0916 4 FE 1s -0.0003 0.0652 0.0009 -1.5244 -0.0366 -0.0005 -0.6240 0.3937 -1.6396 -1.3918 5 FE 1s 0.0002 -0.0118 -0.0004 0.3387 0.0104 -0.0007 0.1167 -0.1465 0.5924 0.6838 6 FE 1s -0.0001 -0.0031 0.0001 -0.0013 0.0001 -0.0002 0.0084 0.0137 -0.0563 -0.0828 7 FE 2px 0.0020 -0.0001 -0.0021 0.0005 -0.0223 -0.0105 -0.0007 -0.0459 -0.0096 -0.0089 8 FE 2px 0.0142 -0.0004 -0.0157 0.0036 -0.1813 -0.0879 -0.0061 -0.3927 -0.0818 -0.0786 9 FE 2px 0.0026 0.0003 0.0126 -0.0001 0.0661 0.0176 0.0029 0.2253 0.0464 0.0444 10 FE 2px -0.0194 0.0000 -0.0087 -0.0077 0.2466 0.2028 0.0085 0.5744 0.1213 0.1078 11 FE 2px 0.0139 -0.0016 -0.0697 0.0006 -0.0623 -0.0246 0.0012 -0.0746 -0.0186 0.0492 12 FE 2pz 0.0000 0.0020 0.0000 -0.0275 -0.0007 0.0001 -0.0186 -0.0103 0.0423 0.0714 13 FE 2pz 0.0001 0.0144 -0.0001 -0.2257 -0.0056 0.0006 -0.1561 -0.0872 0.3566 0.6264 14 FE 2pz 0.0002 0.0044 -0.0002 0.0216 0.0021 -0.0006 0.0675 0.0566 -0.2289 -0.4095 15 FE 2pz -0.0003 -0.0336 0.0002 0.4404 0.0066 -0.0018 0.2819 0.0908 -0.3667 -0.8088 16 FE 2pz 0.0000 0.0139 -0.0005 0.0015 -0.0021 0.0017 -0.0373 -0.0315 0.1387 0.1892 17 FE 3d0 0.0022 1.2010 -0.0393 0.2010 0.0024 -0.0113 0.4500 0.1184 -0.5757 0.4158 18 FE 3d0 0.0008 0.3928 -0.0093 -0.1705 -0.0016 0.0145 -0.5609 -0.1622 0.7989 -0.6601 19 FE 3d0 0.0000 0.0387 0.0006 -0.0892 -0.0010 0.0073 -0.2293 -0.0675 0.2822 -0.0443 20 FE 3d1+ -0.7478 0.0327 1.0126 -0.0026 0.2646 -0.1059 0.0074 -0.3931 -0.0936 0.1194 21 FE 3d1+ -0.2414 0.0100 0.2553 0.0005 -0.2948 0.2038 -0.0123 0.7341 0.1752 -0.2293 22 FE 3d1+ 0.0145 -0.0023 -0.0876 0.0051 -0.1445 -0.0682 -0.0001 -0.0196 -0.0043 -0.0069 23 FE 3d2+ -0.9687 -0.0223 -0.7891 -0.0082 0.3069 -0.0561 -0.0072 -0.5320 -0.1092 -0.0429 24 FE 3d2+ -0.3103 -0.0070 -0.1982 0.0110 -0.3667 0.0589 0.0125 0.8807 0.1798 0.0705 25 FE 3d2+ -0.0253 0.0036 0.1137 -0.0002 -0.0123 0.1031 -0.0002 0.3060 0.0702 0.0057 26 FE 4f0 0.0001 -0.0023 -0.0002 0.0134 -0.0005 -0.0003 0.0166 0.0037 -0.0262 0.0074 27 FE 4f1+ 0.0006 0.0000 0.0005 -0.0013 0.0081 -0.0006 -0.0006 -0.0083 -0.0002 0.0098 28 FE 4f2+ -0.0002 -0.0001 -0.0010 0.0006 0.0139 0.0002 0.0008 0.0038 -0.0016 -0.0064 29 FE 4f3+ 0.0000 -0.0002 0.0000 0.0030 0.0020 0.0005 0.0005 0.0065 -0.0088 -0.0054 30 H1 1s 0.0140 0.0197 -0.0321 0.0412 0.0274 -0.3302 -0.2692 0.0412 -0.0131 0.0848 31 H1 1s 0.0146 0.0044 -0.0552 0.1655 0.0061 -0.3998 -0.1835 0.0243 0.0002 0.0700 32 H2 1s -0.0137 0.0414 0.0307 0.0765 -0.0212 0.3477 -0.5169 -0.0267 -0.0549 0.1193 33 H2 1s -0.0147 0.0132 0.0549 0.3241 0.0093 0.4167 -0.3456 -0.0234 -0.0179 0.0918 34 O1 1s 0.0074 0.0044 -0.0614 -0.1991 0.1144 -0.1890 -0.2820 0.3302 -0.1313 0.4134 35 O1 1s -0.0056 -0.0272 0.0904 0.0318 -0.0840 0.1302 0.0995 0.0243 -0.0956 0.1380 36 O1 2px 0.0213 0.0269 -0.0776 -0.4404 0.1176 0.6608 0.2898 -0.0563 0.1264 0.0771 37 O1 2px 0.0212 0.0365 -0.0821 0.0115 -0.0316 -0.1554 -0.1242 -0.0229 -0.0771 -0.0936 38 O1 2px 0.0015 0.0178 0.0039 -0.0919 -0.0169 -0.0248 -0.0863 -0.0506 -0.0612 -0.1179 39 O23 1s -0.0077 0.0136 0.0609 -0.3948 -0.1217 0.1934 -0.5597 -0.2112 -0.4511 0.4632 40 O23 1s 0.0054 -0.0625 -0.0896 0.0654 0.0816 -0.1415 0.2032 0.0390 -0.2041 0.2351 41 O23 2px -0.1188 -0.0291 -0.0432 0.4447 -0.8822 0.3949 -0.2662 -0.2276 -0.1982 0.0942 42 O23 2px -0.1177 -0.0396 -0.0381 -0.0125 0.5098 -0.1149 0.1214 0.3196 0.1425 -0.0427 43 O23 2px -0.0410 -0.0161 0.0866 0.0933 0.2305 -0.0108 0.0836 0.1950 0.0978 -0.0284 44 O23 2py 0.0926 -0.0503 -0.0615 0.7248 0.6800 0.5695 -0.4561 0.1718 -0.2149 -0.0286 45 O23 2py 0.0915 -0.0690 -0.0699 -0.0006 -0.3335 -0.1205 0.2073 -0.2645 0.0627 0.1879 46 O23 2py 0.0253 -0.0333 -0.0455 0.1679 -0.1419 -0.0290 0.1492 -0.2160 0.0363 0.1538 47 N1 1s 0.0045 -0.0007 -0.0180 0.0532 -0.0209 -0.0022 0.0189 -0.0734 0.1321 0.1419 48 N1 2px -0.0233 -0.0009 0.0529 -0.1174 0.0197 0.0222 -0.0384 0.2181 -0.2359 -0.2333 49 N1 2px -0.0103 0.0127 0.1057 -0.0995 0.0515 0.0037 -0.0475 -0.0496 -0.1065 -0.2142 50 N1 2py -0.0081 -0.0015 0.0949 -0.2043 0.0938 0.0080 -0.0675 0.1903 -0.4491 -0.4030 51 N1 2py -0.0312 0.0216 0.1426 -0.1702 0.0197 0.0856 -0.0790 0.2480 -0.1129 -0.2938 52 N1 2pz -0.0181 0.0171 0.0773 -0.1678 0.0391 0.0175 -0.0997 0.2007 -0.2991 -0.4179 53 N1 2pz -0.0192 -0.0126 0.1195 -0.1854 0.0879 0.0513 0.0117 0.1688 -0.2980 -0.2026 54 N2 1s -0.0046 0.0000 0.0180 0.0259 0.0222 0.0031 0.0102 0.0263 0.0797 0.0770 55 N2 2px -0.0191 0.0039 0.1087 0.1146 0.0969 0.0221 0.0406 0.0954 0.3050 0.2406 56 N2 2px -0.0325 -0.0058 0.1764 0.0939 0.0503 0.0741 0.0398 0.1160 0.1295 0.0879 57 N2 2pz 0.0184 0.0064 -0.0777 -0.0823 -0.0430 -0.0182 -0.0512 -0.0910 -0.1917 -0.2124 58 N2 2pz 0.0197 -0.0107 -0.1190 -0.0872 -0.0926 -0.0562 0.0091 -0.0511 -0.1833 -0.0420 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0092 0.0064 0.0036 0.0035 0.0027 0.0026 0.0022 0.0021 0.0020 0.0020 1 FE 1s 0.0191 -0.0015 -0.0158 -0.2414 -0.1001 -0.3540 -0.0001 0.0548 -0.4785 -0.2818 2 FE 1s 0.0613 -0.0047 -0.0597 -0.9226 -0.4121 -1.4675 -0.0054 0.2374 -2.0813 -1.2482 3 FE 1s -0.0083 0.0005 0.0291 0.4911 0.3147 1.1561 0.0210 -0.2197 1.9369 1.2385 4 FE 1s -0.2935 0.0007 0.2275 3.1153 0.4001 1.3347 0.2634 0.0173 -1.4781 -0.7401 5 FE 1s 0.1452 0.0003 -0.1011 -1.3687 -0.1725 -0.5923 -0.1345 0.0028 0.6059 0.1706 6 FE 1s -0.0176 0.0009 0.0067 0.0822 0.0035 0.0030 -0.0029 0.0095 -0.0901 -0.0436 7 FE 2px 0.0477 0.0734 0.0193 -0.0012 0.1207 -0.0352 0.0123 0.0205 0.0000 0.0068 8 FE 2px 0.4248 0.6819 0.1952 -0.0124 1.3270 -0.3887 0.1577 0.2513 -0.0035 0.0856 9 FE 2px -0.2705 -0.5803 -0.2006 0.0143 -1.6413 0.4791 -0.2085 -0.3241 0.0023 -0.1005 10 FE 2px -0.5411 -0.7497 0.5510 -0.0464 0.5409 -0.1980 0.5322 -0.1316 0.1422 -0.3414 11 FE 2px -0.2123 0.1091 -0.3719 0.0298 0.0568 -0.0083 -0.0059 0.0741 -0.0016 0.0237 12 FE 2pz 0.0159 -0.0007 -0.0005 -0.0238 0.0356 0.1208 0.0080 0.0005 -0.0671 -0.0285 13 FE 2pz 0.1406 -0.0054 -0.0049 -0.2489 0.3896 1.3252 0.0973 0.0030 -0.8024 -0.3525 14 FE 2pz -0.0948 0.0009 0.0049 0.2912 -0.4860 -1.6516 -0.1364 -0.0069 1.1021 0.4612 15 FE 2pz -0.1745 0.0117 0.0469 0.5758 0.0627 0.1630 0.0713 0.0985 -1.3734 -0.4998 16 FE 2pz 0.0383 -0.0019 -0.0230 -0.3148 0.0601 0.2783 0.0729 -0.0662 0.3766 0.2540 17 FE 3d0 0.1028 -0.0166 0.0051 0.0312 0.0357 0.1162 0.0002 -0.0079 0.0388 0.0144 18 FE 3d0 -0.1624 0.0262 -0.0082 -0.0471 -0.0649 -0.2039 0.0201 0.0156 -0.1424 -0.0442 19 FE 3d0 -0.0066 0.0080 -0.0112 -0.1902 0.0594 0.0949 -0.1932 0.0084 0.4715 -0.0283 20 FE 3d1+ -0.5193 0.3236 0.0053 0.0064 -0.1089 0.0280 0.0301 -0.0521 0.0112 -0.0421 21 FE 3d1+ 0.9860 -0.8038 0.2935 -0.0351 0.4216 -0.0997 -0.1797 0.2474 -0.0643 0.2277 22 FE 3d1+ 0.0488 0.1197 -0.0981 0.0105 -0.2860 0.0948 -0.2208 0.0510 -0.0820 0.1169 23 FE 3d2+ 0.0982 -0.5319 -0.0483 0.0008 0.1602 -0.0454 0.0264 0.0112 0.0068 -0.0032 24 FE 3d2+ -0.1289 1.2414 -0.0520 0.0118 -0.5120 0.1414 -0.0284 -0.0945 -0.0017 -0.0447 25 FE 3d2+ -0.0383 -0.2203 0.0095 -0.0058 0.3221 -0.1033 0.1366 -0.0225 0.0434 -0.0851 26 FE 4f0 0.0039 -0.0002 0.0020 -0.0178 0.0038 -0.1451 -0.3514 0.1088 -0.1317 -0.1435 27 FE 4f1+ -0.0201 -0.0024 0.0193 -0.0046 -0.0634 0.0874 -0.2134 1.2570 -0.0671 0.3410 28 FE 4f2+ 0.0088 0.0082 -0.0267 0.0073 -0.2207 0.0342 1.0305 0.4907 0.3425 -0.5745 29 FE 4f3+ -0.0050 -0.0077 -0.0075 0.0125 -0.1133 -0.0563 0.7550 -0.1653 -0.5334 1.0006 30 H1 1s -0.0745 -0.0711 0.0507 0.0829 -0.1667 0.1437 -0.1702 0.1063 0.0751 0.2017 31 H1 1s -0.0686 -0.0531 -0.0204 -0.0385 -0.1736 0.0115 -0.1987 0.2001 -0.1497 0.1259 32 H2 1s 0.1110 0.0700 -0.0346 0.1672 0.2227 0.0760 0.1464 -0.1466 0.3225 -0.0068 33 H2 1s 0.0999 0.0535 0.0133 -0.0964 0.1352 -0.1750 0.1611 -0.1619 -0.1069 -0.2021 34 O1 1s -0.4681 -0.0661 0.3087 -0.1247 0.5099 -0.6017 -0.0094 0.1095 -0.1777 0.0810 35 O1 1s -0.0317 -0.0993 0.2707 -0.1615 0.5294 -0.5760 -0.1115 0.1374 -0.3406 0.2143 36 O1 2px -0.2430 0.0658 0.0716 -0.0308 -0.0079 -0.0845 -0.0966 0.0924 -0.0336 0.1149 37 O1 2px 0.0641 0.2103 -0.1830 0.0657 0.0114 0.0802 0.3481 -0.3357 0.1508 -0.4399 38 O1 2px 0.1708 0.0905 0.1267 0.1155 -0.0280 0.2771 0.0545 -0.1702 0.1283 0.0336 39 O23 1s 0.6542 0.0417 -0.3341 -0.1684 -0.8982 -0.6783 0.0628 -0.0439 -0.3055 -0.1262 40 O23 1s 0.1125 0.0780 -0.3024 -0.2427 -0.9125 -0.6408 0.2844 -0.0770 -0.5031 -0.1717 41 O23 2px -0.5453 -0.2925 0.0354 0.0234 0.1617 0.0550 -0.0102 0.0442 -0.0127 0.0100 42 O23 2px 0.6322 0.6115 -0.1016 -0.0439 -0.3459 -0.0362 0.0809 -0.1446 0.0174 -0.0194 43 O23 2px 0.5348 0.1890 0.2242 -0.1500 -0.0983 -0.2568 -0.1298 -0.0864 -0.1446 -0.0645 44 O23 2py 0.0198 0.2479 0.0708 0.0460 -0.0063 0.1805 -0.1122 0.0775 -0.0429 0.0521 45 O23 2py -0.2357 -0.1208 -0.1676 -0.0881 0.0759 -0.2733 0.4303 -0.3178 0.1031 -0.1740 46 O23 2py -0.0556 -0.0025 -0.0155 -0.2202 -0.2194 -0.4255 -0.0005 -0.0363 -0.1801 -0.2215 47 N1 1s 0.0486 0.0257 0.2183 0.2377 -0.0539 -0.0511 0.0018 -0.0066 -0.0106 -0.0231 48 N1 2px -0.0550 -0.0757 -0.3551 -0.3551 0.1405 0.0572 0.0088 0.0323 -0.0158 0.0028 49 N1 2px 0.2327 -0.1467 0.6825 0.7932 -0.1225 0.0179 -0.0324 0.0533 -0.3243 -0.1867 50 N1 2py -0.1156 -0.1816 -0.5935 -0.6150 0.2040 0.1135 -0.0106 0.0355 -0.0313 0.0185 51 N1 2py 0.0484 -0.4704 1.0827 1.3743 0.0441 -0.0513 0.0529 -0.0190 -0.5375 -0.4282 52 N1 2pz -0.1027 -0.1289 -0.4829 -0.5347 0.1624 0.1095 -0.0150 0.0505 -0.0907 -0.0009 53 N1 2pz 0.1033 -0.3471 0.9105 1.2298 -0.0465 -0.2355 0.1344 0.0601 -0.6987 -0.3311 54 N2 1s -0.0007 -0.0332 -0.1927 0.1396 0.0299 -0.0389 -0.0095 0.0134 -0.0129 0.0003 55 N2 2px 0.0267 -0.2210 -0.6135 0.4165 0.1736 -0.1379 -0.0194 0.0550 -0.0032 0.0388 56 N2 2px 0.2500 -0.4737 1.1000 -0.9227 -0.0488 0.0167 0.0801 -0.0954 0.3521 0.1561 57 N2 2pz -0.0364 0.1507 0.4245 -0.3103 -0.1023 0.0985 0.0267 -0.0494 -0.0240 -0.0489 58 N2 2pz -0.1533 0.3311 -0.7748 0.7043 -0.0416 -0.0979 -0.0400 0.0237 -0.3872 -0.1079 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0020 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1652 0.0012 0.4046 -0.0136 -0.0041 -0.0146 -0.2662 -0.1247 -0.0044 -0.0282 2 FE 1s -0.7508 0.0053 1.8986 -0.0609 -0.0224 -0.0796 -1.4885 -0.6622 -0.0230 -0.1651 3 FE 1s 0.8190 -0.0047 -1.9977 0.0593 0.0290 0.1112 2.1592 0.6392 0.0225 0.2433 4 FE 1s -0.8668 -0.0327 0.6618 0.0127 -0.1127 -0.3149 -6.7849 -3.4392 -0.1158 -1.1696 5 FE 1s 0.0683 0.0111 -0.2916 -0.0085 0.0500 0.0786 1.8754 2.2870 0.0701 0.4453 6 FE 1s 0.0208 0.0008 0.0222 -0.0015 0.0001 0.0098 0.1554 -0.0372 -0.0012 0.0047 7 FE 2px -0.0022 0.0470 -0.0002 0.0048 -0.0008 0.0001 -0.0002 0.0000 -0.0058 -0.0021 8 FE 2px -0.0289 0.6468 -0.0011 0.1484 -0.0947 0.0343 -0.0009 0.0035 -0.1404 -0.2170 9 FE 2px 0.0349 -0.9353 0.0025 -0.2649 0.2129 -0.0019 -0.0033 -0.0104 0.2886 0.4385 10 FE 2px 0.1088 0.5454 0.0089 2.1174 -1.4042 -0.9079 0.0701 0.0358 -0.0422 -1.1259 11 FE 2px -0.0068 0.1082 -0.0043 -0.1520 -0.1184 0.0083 0.0095 0.0165 0.0644 -1.2126 12 FE 2pz 0.0066 -0.0007 -0.0154 -0.0001 -0.0002 -0.0002 -0.0021 -0.0060 -0.0001 -0.0003 13 FE 2pz 0.0749 -0.0030 -0.2131 -0.0030 0.0006 0.0073 0.0755 0.1073 0.0017 -0.0162 14 FE 2pz -0.1142 0.0041 0.3419 0.0030 -0.0012 -0.0156 -0.1972 -0.0872 0.0001 0.0250 15 FE 2pz 0.3314 -0.0049 0.0646 -0.0201 0.0168 0.1047 2.2268 -0.5121 -0.0129 0.2519 16 FE 2pz -0.0721 -0.0028 0.0939 0.0186 -0.0189 -0.0851 -1.7138 -0.7257 -0.0263 -0.1212 17 FE 3d0 0.0131 0.0011 0.1618 -0.0041 -0.0014 0.0066 0.1512 -0.0966 -0.0013 0.0063 18 FE 3d0 -0.0588 -0.0045 -0.5078 0.0127 0.0027 -0.0225 -0.5143 0.3102 0.0031 -0.0330 19 FE 3d0 0.0554 0.0177 0.5765 -0.0364 0.0109 0.0543 1.0035 0.5530 0.0411 0.0683 20 FE 3d1+ 0.0144 0.0237 0.0017 0.3274 -0.0296 -0.0127 0.0016 -0.0040 0.0623 0.1165 21 FE 3d1+ -0.0753 0.0843 -0.0132 -1.5474 0.2906 0.2494 -0.0171 0.0176 -0.4859 -0.5076 22 FE 3d1+ -0.0491 0.5153 0.0159 0.8125 0.8802 1.1387 -0.0803 -0.0789 1.1008 1.6538 23 FE 3d2+ 0.0013 -0.0922 0.0000 -0.0989 -0.0320 0.1592 -0.0098 -0.0005 -0.0424 0.1277 24 FE 3d2+ 0.0145 0.2102 0.0018 0.5910 0.0181 -0.7434 0.0458 0.0036 0.2713 -0.5108 25 FE 3d2+ 0.0285 -0.6996 0.0055 -0.3512 -0.9711 1.8879 -0.1129 -0.0235 -0.5523 1.4130 26 FE 4f0 1.3223 0.0241 -0.0201 -0.0075 -0.0016 -0.0083 -0.1891 0.0600 -0.0010 -0.0072 27 FE 4f1+ -0.1112 -0.3860 0.0088 0.2326 -0.1115 -0.1234 0.0079 -0.0004 0.0258 0.0092 28 FE 4f2+ 0.2037 0.2437 -0.0081 -0.2545 0.1795 0.0302 -0.0039 -0.0039 0.0161 0.0582 29 FE 4f3+ 0.2416 -0.0341 0.0637 0.0146 0.0007 -0.0022 -0.0594 0.1107 0.0048 0.0063 30 H1 1s 0.0106 0.7008 0.5990 -0.4168 -0.5061 -0.1242 0.1541 0.1464 -0.0354 0.1275 31 H1 1s 0.0453 0.4107 -0.0226 0.0564 1.2714 0.7296 0.4266 -0.5174 -1.0467 -0.5870 32 H2 1s 0.1746 -0.6843 1.2245 0.4118 0.5124 0.1472 0.2910 0.2830 0.0378 -0.1943 33 H2 1s 0.2571 -0.4117 -0.0375 -0.0753 -1.2610 -0.7019 0.9520 -1.0801 1.0096 1.4126 34 O1 1s -0.0022 -0.2560 -0.3657 -0.8586 0.3786 0.2071 0.3952 -0.1964 0.6583 0.3298 35 O1 1s 0.0567 -0.3833 -0.5897 -1.4331 0.8043 0.3301 0.7588 -0.4222 1.5686 0.9256 36 O1 2px 0.0053 0.2764 0.1290 -0.2069 0.2944 0.1952 0.1147 -0.2309 -0.2717 -0.0472 37 O1 2px -0.0816 -0.9010 -0.4513 1.0498 -0.8592 -0.7770 -0.6972 0.7510 0.8841 0.0491 38 O1 2px -0.0362 -0.2236 0.0294 0.2908 0.2935 -0.5050 -0.9020 -0.7403 0.4286 0.4589 39 O23 1s 0.0717 0.2467 -0.7255 0.8630 -0.3788 -0.1258 0.8495 -0.3207 -0.6639 -0.5564 40 O23 1s 0.2877 0.3666 -1.1768 1.4502 -0.8069 -0.1729 1.6288 -0.6713 -1.5884 -1.3972 41 O23 2px -0.0501 0.1761 -0.1366 -0.0616 0.3050 -0.2867 -0.1132 0.2367 -0.2963 0.1630 42 O23 2px 0.2451 -0.5258 0.4754 0.3301 -0.6801 0.7514 0.7084 -0.7740 0.8932 -0.2355 43 O23 2px 0.0480 -0.5816 -0.0140 -0.2904 0.6542 0.5260 0.8617 0.6643 -0.0713 3.4872 44 O23 2py -0.0984 0.2174 -0.2341 -0.1977 0.1672 0.3804 -0.2376 0.4034 -0.1198 -0.2917 45 O23 2py 0.4727 -0.7317 0.8190 1.0084 -0.5989 -1.2398 1.3564 -1.3078 0.4264 0.7671 46 O23 2py 0.1224 0.0892 -0.0424 0.4847 0.0308 -0.7455 1.6476 1.2651 0.6058 -0.7558 47 N1 1s -0.0147 -0.0566 -0.0284 -0.0346 0.0007 0.0221 0.0168 0.0571 -0.0052 0.0193 48 N1 2px -0.0092 0.1311 0.0816 0.1375 -0.3106 0.2371 -0.2263 0.1728 -0.7314 0.5920 49 N1 2px -0.0605 -0.0219 0.0868 -0.3861 -0.0818 -0.4915 -0.0561 -0.0034 -0.8943 -0.1223 50 N1 2py -0.0180 0.1421 0.1378 0.0285 0.3053 -0.4824 -0.3594 0.2585 0.3297 -0.2702 51 N1 2py -0.0723 -0.1557 0.1635 0.2070 -0.2827 0.3245 -0.1811 -0.0923 0.0492 0.1204 52 N1 2pz 0.0035 0.1613 0.0569 0.0290 0.1005 0.3508 0.5213 -0.3061 0.3466 -0.0553 53 N1 2pz -0.0961 -0.0680 -0.3141 -0.0471 -0.2150 0.0380 0.1052 -0.4055 -0.1594 -0.2239 54 N2 1s -0.0115 0.0537 -0.0137 0.0328 0.0013 -0.0250 0.0098 0.0269 0.0089 0.0088 55 N2 2px -0.0083 0.1836 -0.0795 0.0930 0.1056 -0.2679 0.2325 -0.1549 -0.0887 -0.0126 56 N2 2px 0.0732 -0.1376 -0.0940 0.0151 -0.2841 0.0513 0.0878 0.0564 -0.4083 0.0560 57 N2 2pz 0.0205 -0.1584 0.0267 -0.0331 -0.1023 -0.3106 0.2867 -0.1394 -0.3554 -0.0141 58 N2 2pz -0.0686 0.0456 -0.1564 0.0488 0.2037 -0.0376 0.0483 -0.2239 0.1331 0.0820 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0004 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.1247 -0.0037 0.1831 0.0598 -0.0872 0.0165 -0.0004 0.0000 0.0282 -0.0010 2 FE 1s 0.7545 -0.0223 1.1888 0.3896 -0.6508 -0.1127 0.0088 -0.0026 -0.0657 0.0022 3 FE 1s -1.1774 0.0325 -2.0618 -0.6824 1.0817 0.1293 -0.0125 0.0048 0.0980 -0.0049 4 FE 1s 5.8851 -0.1543 2.4442 0.8005 0.3069 0.6674 0.0030 -0.0061 1.0544 0.0358 5 FE 1s -2.1823 0.0641 0.3337 0.1348 0.0106 1.9953 -0.0590 0.0048 1.9513 -0.0451 6 FE 1s -0.0240 -0.0005 -0.0214 -0.0075 -0.1125 -0.9042 0.0274 0.0008 -0.6275 0.0133 7 FE 2px -0.0005 -0.0072 0.0061 -0.0163 0.0000 0.0006 -0.0266 -0.0701 0.0027 -0.0651 8 FE 2px -0.0393 0.0234 -0.0543 0.1545 -0.0005 0.0029 0.0202 0.0128 0.0016 -0.0115 9 FE 2px 0.0809 0.0180 0.1179 -0.3391 0.0042 -0.0053 -0.0651 -0.0937 -0.0005 -0.0610 10 FE 2px -0.2214 -0.5827 -0.1884 0.5557 -0.0185 0.0273 0.5934 0.2664 -0.0164 -0.4112 11 FE 2px -0.2306 -0.3304 0.1781 -0.5023 -0.0085 -0.0229 -0.7411 0.4427 0.0154 0.3340 12 FE 2pz 0.0018 -0.0002 0.0059 0.0016 0.0027 0.1325 -0.0053 -0.0005 0.1361 -0.0035 13 FE 2pz 0.0915 -0.0024 -0.1991 -0.0679 0.0620 -0.0991 0.0017 -0.0006 0.0068 -0.0013 14 FE 2pz -0.1337 0.0034 0.5980 0.2031 -0.2278 0.3486 -0.0093 0.0003 0.1387 -0.0006 15 FE 2pz -1.3686 0.0278 -2.8271 -0.9641 0.3345 -2.0016 0.0611 0.0007 -1.2790 0.0029 16 FE 2pz 0.5414 -0.0175 -0.5719 -0.1988 1.0989 2.4615 -0.1032 -0.0049 0.9854 -0.0645 17 FE 3d0 -0.0324 0.0008 0.0393 0.0121 -0.1359 0.0209 -0.0001 0.0001 0.0210 -0.0001 18 FE 3d0 0.1673 -0.0044 -0.1970 -0.0594 0.7273 -0.1237 0.0010 0.0009 -0.0758 0.0021 19 FE 3d0 -0.1676 0.0206 1.6921 0.5189 -4.9507 1.1941 -0.0312 -0.0180 -0.0304 -0.0408 20 FE 3d1+ 0.0205 -0.0247 -0.0046 0.0162 -0.0019 -0.0008 -0.0307 0.0250 0.0006 -0.0050 21 FE 3d1+ -0.0887 0.1562 0.0003 -0.0115 0.0076 0.0048 0.1515 -0.1741 -0.0017 0.0574 22 FE 3d1+ 0.3244 1.6619 -0.0477 0.1512 0.0110 0.0101 0.2678 0.6406 -0.0058 -0.0945 23 FE 3d2+ 0.0239 0.0794 -0.0300 0.0849 0.0009 -0.0002 -0.0011 -0.0375 -0.0001 -0.0007 24 FE 3d2+ -0.0980 -0.4668 0.1717 -0.4926 -0.0019 -0.0004 -0.0193 0.2025 -0.0003 -0.0463 25 FE 3d2+ 0.2838 2.0328 -1.0508 3.0671 -0.0303 0.0263 0.5274 -0.0435 0.0067 1.2801 26 FE 4f0 0.0367 -0.0013 0.1310 0.0457 0.0140 0.0267 -0.0013 -0.0011 0.0098 0.0004 27 FE 4f1+ 0.0024 -0.0249 -0.0095 0.0223 -0.0004 0.0012 0.0330 0.0087 -0.0003 -0.0009 28 FE 4f2+ 0.0122 0.0513 0.0115 -0.0277 -0.0005 0.0019 0.0230 0.0106 -0.0002 -0.0134 29 FE 4f3+ -0.0221 0.0017 0.1416 0.0476 -0.0599 0.0135 -0.0003 -0.0001 -0.0041 -0.0010 30 H1 1s 0.1461 0.0834 -0.3510 0.2540 0.3347 0.0146 0.2752 -0.2837 0.1426 -0.3707 31 H1 1s -1.6717 0.0292 -0.1844 -0.2031 -0.0625 -0.6776 -1.1372 1.1804 -0.8018 2.1170 32 H2 1s 0.2075 -0.0865 -0.3538 -0.4771 0.6681 -0.0031 -0.2693 0.2886 0.3077 0.3786 33 H2 1s -2.8692 0.0424 -0.5284 -0.0428 -0.0741 -1.2354 1.1642 -1.1851 -1.7194 -2.1380 34 O1 1s 0.4911 0.2927 -0.5551 -0.9658 -0.0765 0.0886 0.0033 -0.0100 -0.0162 -0.2470 35 O1 1s 1.0567 0.6624 -1.2592 -2.2324 0.1062 0.2049 0.1715 -0.1740 0.0641 -1.0064 36 O1 2px -0.2553 0.0932 -0.2497 0.0272 0.1153 -0.0487 0.0349 -0.0178 -0.0123 0.0154 37 O1 2px 0.9881 -0.4680 1.3582 0.0652 -0.7139 0.3406 -0.0643 0.0229 0.1492 -0.2298 38 O1 2px 1.1992 -0.0929 0.2872 -0.2232 -0.3162 1.0174 1.4250 -1.2627 0.7948 -2.5386 39 O23 1s 0.7401 -0.3078 -1.8107 0.1415 -0.2122 0.1873 -0.0131 0.0081 -0.0248 0.2387 40 O23 1s 1.4785 -0.6963 -4.1509 0.3613 0.0746 0.4148 -0.1920 0.1721 0.1667 0.9915 41 O23 2px 0.2778 -0.2754 0.1480 0.2680 -0.1199 0.0494 -0.0331 -0.0052 0.0130 0.0336 42 O23 2px -1.0261 0.8881 -1.0603 -0.9266 0.7258 -0.3359 0.2265 0.0551 -0.1566 -0.1911 43 O23 2px -0.4535 0.7943 -0.9512 2.0995 0.3376 -0.9363 0.9712 -1.0600 -0.8647 -0.8618 44 O23 2py 0.3782 0.2555 0.3742 0.1286 -0.1999 0.0907 0.0551 -0.0190 0.0211 -0.0022 45 O23 2py -1.5768 -1.0041 -2.1117 -0.8300 1.2328 -0.6060 -0.1783 0.0034 -0.2637 -0.1525 46 O23 2py -2.0816 -0.4797 0.1906 -1.6661 0.6144 -1.6350 1.1648 -0.8393 -1.4997 -2.4277 47 N1 1s -0.0968 0.0023 0.0624 -0.0541 0.0661 1.1428 0.2676 -0.9571 -0.9648 0.6959 48 N1 2px -0.0372 -0.0400 0.0519 -0.9892 -0.1433 0.0973 0.6132 0.4051 -0.0036 0.1760 49 N1 2px 0.0010 -0.9759 0.4941 -1.1540 -0.7081 -0.1231 -0.9556 -0.7569 -0.1558 -0.4223 50 N1 2py -0.2765 0.4579 -0.5337 0.0835 -0.2760 0.0930 -0.6775 -0.4835 0.0146 -0.0093 51 N1 2py 0.1048 1.2132 -0.2185 1.1523 -1.2525 -0.0868 1.2590 0.5806 -0.3067 0.2418 52 N1 2pz 0.2352 -0.5325 0.5035 0.3291 0.5478 0.2633 0.4712 0.0810 -0.5037 0.1011 53 N1 2pz 0.3960 -0.7704 0.1168 0.3093 1.5767 -1.3532 -0.5418 -0.3335 0.5246 -0.1443 54 N2 1s -0.0467 0.0016 -0.0043 0.0745 0.0289 0.5545 -0.3531 0.9504 -0.4945 -0.6533 55 N2 2px 0.1459 0.3666 0.3421 -0.1500 0.1583 -0.0840 -0.2742 -0.2185 0.0027 0.0631 56 N2 2px -0.0188 0.5621 -0.2235 0.3593 0.7171 0.1061 0.5998 0.1372 0.1570 0.0324 57 N2 2pz 0.1391 0.5237 0.3212 -0.0373 0.2731 0.0991 -0.5035 -0.0884 -0.2445 -0.1150 58 N2 2pz 0.2543 0.7456 0.1742 -0.1714 0.7954 -0.6383 0.6402 0.3558 0.2532 0.2237 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0426 0.0029 -0.0796 -0.0014 -0.0095 -0.0028 2.4258 -0.1236 2 FE 1s 0.1329 -0.0008 0.0244 -0.0091 -0.0609 -0.0010 2.4882 -0.1454 3 FE 1s -0.3338 0.0044 -0.1394 0.0153 0.0994 -0.0017 -1.5573 0.1229 4 FE 1s 2.2800 -0.0601 1.8623 -0.0285 -0.1601 -0.0021 1.3375 -0.3322 5 FE 1s -1.0544 -0.0174 0.7311 -0.0734 -0.4887 0.0127 -0.5499 -1.8840 6 FE 1s 0.2456 0.0061 -0.2527 0.0263 0.1701 -0.0069 0.1363 1.9281 7 FE 2px 0.0017 -0.1125 -0.0007 1.7172 -0.2284 0.3045 0.0005 -0.0002 8 FE 2px 0.0002 -0.0246 0.0009 1.1703 -0.1556 0.2204 0.0003 -0.0002 9 FE 2px 0.0024 -0.0985 -0.0038 -0.6782 0.0899 -0.1458 -0.0001 0.0001 10 FE 2px 0.0054 0.5893 0.0212 0.0249 0.0099 1.4451 0.0023 0.0038 11 FE 2px -0.0117 0.2548 0.0052 0.7235 -0.1297 -3.7620 -0.0060 -0.0086 12 FE 2pz -0.0267 -0.0023 0.0308 0.2336 1.7417 -0.0147 -0.0135 0.0046 13 FE 2pz -0.0335 -0.0013 0.0049 0.1630 1.2132 -0.0106 -0.0297 0.0017 14 FE 2pz 0.0763 0.0002 0.0250 -0.1016 -0.7497 0.0074 0.0693 0.0014 15 FE 2pz -0.7051 0.0126 -0.4689 0.0892 0.6101 -0.0088 -0.3115 -0.1595 16 FE 2pz -2.2804 0.0440 -1.1740 -0.0507 -0.3567 0.0101 -0.1804 0.2327 17 FE 3d0 0.0043 -0.0003 0.0079 0.0000 0.0011 0.0002 -0.0004 0.0013 18 FE 3d0 0.0269 0.0035 -0.1189 0.0058 0.0361 -0.0017 -0.0251 0.0139 19 FE 3d0 -1.5851 -0.0621 2.2788 -0.0550 -0.3404 0.0139 0.2568 -0.3568 20 FE 3d1+ 0.0004 0.0036 0.0002 -0.0045 0.0005 -0.0067 0.0000 0.0000 21 FE 3d1+ -0.0022 -0.0439 -0.0018 0.0496 -0.0062 0.0172 0.0001 -0.0001 22 FE 3d1+ 0.0048 -0.1379 -0.0038 -0.1090 0.0184 0.4307 0.0005 0.0004 23 FE 3d2+ 0.0000 0.0012 -0.0001 0.0007 -0.0001 -0.0009 -0.0001 -0.0001 24 FE 3d2+ 0.0010 -0.0278 0.0000 -0.0261 0.0033 0.0118 0.0002 0.0005 25 FE 3d2+ -0.0340 1.0622 0.0250 0.4252 -0.0625 -0.9892 -0.0027 -0.0036 26 FE 4f0 0.0005 -0.0005 -0.0002 -0.0015 -0.0056 0.0005 0.0085 0.0026 27 FE 4f1+ -0.0006 -0.0050 0.0001 -0.0020 -0.0007 0.0030 0.0000 0.0001 28 FE 4f2+ 0.0007 -0.0043 -0.0004 0.0035 0.0000 -0.0075 0.0000 0.0000 29 FE 4f3+ -0.0130 0.0008 -0.0010 0.0008 -0.0040 -0.0006 0.0065 0.0027 30 H1 1s 0.1495 0.1289 0.1965 0.0146 -0.0161 0.0356 -0.0042 -0.0024 31 H1 1s -0.7164 -0.5998 -1.3726 0.3052 0.1084 -0.8638 -0.1400 0.0914 32 H2 1s 0.2747 -0.1483 0.3807 -0.0205 -0.0268 -0.0385 -0.0092 -0.0064 33 H2 1s -1.2809 0.7252 -2.6804 -0.2318 0.3512 0.8655 -0.2728 0.1968 34 O1 1s -0.1622 -0.2014 0.1474 -0.0689 0.0127 0.1292 -0.0485 0.0319 35 O1 1s -0.2831 -0.5359 0.5311 -0.2867 0.0830 0.4852 -0.1380 0.0679 36 O1 2px -0.0190 -0.0078 -0.0153 0.0328 -0.0079 -0.0048 -0.0157 -0.0045 37 O1 2px 0.1665 0.1135 0.2393 -0.1338 -0.0494 0.1078 0.1559 0.0130 38 O1 2px 0.3715 0.2774 1.5189 -0.7119 -0.1073 2.7744 0.1818 -0.3078 39 O23 1s -0.3490 0.1885 0.3100 0.0707 -0.0048 -0.1307 -0.0980 0.0629 40 O23 1s -0.6534 0.4875 1.1020 0.3039 0.0395 -0.4913 -0.2800 0.1308 41 O23 2px 0.0179 0.0155 0.0154 0.0098 0.0026 0.0424 0.0157 0.0045 42 O23 2px -0.1567 -0.0366 -0.2357 -0.0100 0.0672 -0.2534 -0.1560 -0.0126 43 O23 2px -0.2817 0.9828 -1.4766 -0.5496 0.3256 2.9063 -0.1715 0.3242 44 O23 2py 0.0324 -0.0189 0.0256 0.0328 0.0014 -0.0293 0.0272 0.0076 45 O23 2py -0.2748 0.1740 -0.4013 -0.1100 0.1349 0.2634 -0.2694 -0.0205 46 O23 2py -0.4764 -0.0905 -2.6038 -0.3839 0.4539 1.5174 -0.3005 0.5564 47 N1 1s 0.6767 0.0694 0.0546 0.0062 -0.0386 -0.1538 0.0220 0.1603 48 N1 2px 0.2437 0.9041 -0.0938 0.1190 -0.0031 -0.1795 0.0054 0.0453 49 N1 2px -0.5556 -2.2571 0.4315 -0.5137 0.0742 1.1879 0.0673 -0.2821 50 N1 2py 0.4309 -0.1087 -0.2112 -0.0307 0.0267 0.0584 0.0099 0.0781 51 N1 2py -0.9950 0.4653 0.8745 0.1614 -0.0223 -0.0336 0.1125 -0.4918 52 N1 2pz -0.7022 -0.4384 0.3358 0.0188 0.0044 -0.1233 0.0075 0.0414 53 N1 2pz 2.6312 0.9320 -1.2824 -0.0564 0.1902 0.6950 0.0485 -0.1901 54 N2 1s 0.3592 -0.0742 0.0282 -0.0130 -0.0159 0.1537 0.0112 0.0798 55 N2 2px -0.2453 0.3487 0.1306 0.0272 -0.0171 -0.0385 -0.0059 -0.0455 56 N2 2px 0.5616 -0.6857 -0.5188 -0.1134 0.0217 0.5594 -0.0640 0.2855 57 N2 2pz -0.3421 0.4247 0.1882 -0.0173 0.0072 0.1233 0.0038 0.0203 58 N2 2pz 1.3007 -0.8852 -0.6851 0.0972 0.0692 -0.7064 0.0231 -0.0961 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9912 1.9892 1.9854 1.9791 1.9781 1.9745 1.0222 0.9577 0.0203 0.0179 1 FE 2py 0.0662 -0.1103 -0.0898 0.0132 0.0074 0.0242 0.0010 0.0023 -0.0274 0.0043 2 FE 2py 0.4346 -0.7302 -0.6017 0.0897 0.0507 0.1658 0.0072 0.0171 -0.2230 0.0365 3 FE 2py 0.2362 -0.3590 -0.3437 0.0305 0.0177 0.0728 -0.0107 -0.0068 0.0804 0.0046 4 FE 2py 0.0702 -0.0450 0.1105 -0.0208 -0.0138 -0.0617 0.0156 -0.0068 0.3315 -0.1279 5 FE 2py 0.0428 -0.1482 0.2610 0.0493 0.0243 -0.0067 0.0520 0.0459 -0.0844 0.0026 6 FE 3d2- -0.0108 -0.0357 0.0411 -0.0589 -0.0250 0.0631 -1.2180 0.3611 -0.1773 -0.0117 7 FE 3d2- -0.0049 -0.0395 0.0511 -0.0448 -0.0196 0.0341 -0.3194 0.0975 0.1765 -0.0217 8 FE 3d2- 0.0217 -0.1092 0.1939 0.0342 0.0202 0.0469 0.0900 0.0655 -0.0472 0.0634 9 FE 3d1- -0.0312 -0.0495 0.0653 0.0586 0.0343 0.1075 -0.3814 -1.2187 0.1424 0.0706 10 FE 3d1- -0.0194 -0.0617 0.0855 0.0474 0.0265 0.0541 -0.0928 -0.3080 -0.0962 -0.1285 11 FE 3d1- 0.0275 -0.0954 0.1721 0.0445 0.0230 0.0260 0.0596 0.0697 -0.1582 0.0544 12 FE 4f3- -0.0010 0.0015 0.0017 0.0014 -0.0032 0.0000 0.0001 0.0001 -0.0030 -0.0001 13 FE 4f2- 0.0007 0.0019 0.0022 0.0028 0.0011 -0.0034 -0.0012 -0.0003 -0.0126 -0.0018 14 FE 4f1- 0.0015 0.0000 0.0001 -0.0009 -0.0006 -0.0032 -0.0004 -0.0002 0.0032 0.0006 15 H2 1s -0.1112 -0.1192 -0.0008 -0.0153 -0.0271 -0.3416 -0.0341 -0.0459 0.0280 -0.5850 16 H2 1s -0.0314 0.0687 -0.1614 -0.0202 -0.0191 -0.1459 -0.0693 -0.0662 0.0950 -0.6949 17 O1 2py 0.0351 -0.0221 0.0181 -0.2654 -0.5219 0.0777 0.0484 -0.0613 -0.6614 -0.1319 18 O1 2py 0.0250 -0.0115 -0.0006 -0.2204 -0.4383 0.0690 0.0417 -0.0595 0.4000 0.1020 19 O1 2py -0.0220 0.0874 -0.1591 -0.0539 -0.1204 0.0120 -0.0374 -0.0422 0.1927 0.0447 20 O23 1s 0.5391 0.3199 0.0506 0.0379 0.0157 -0.0739 -0.0802 -0.0696 -0.2024 -0.3843 21 O23 1s -0.6596 -0.3005 -0.1870 -0.1095 -0.0477 0.1579 0.1255 0.0935 0.1162 0.2514 22 O23 2px -0.0408 0.0632 -0.0181 0.6480 -0.3565 0.3269 0.0030 0.1038 0.7551 -0.4441 23 O23 2px -0.0514 0.0543 -0.0364 0.5388 -0.3048 0.2686 0.0126 0.1046 -0.3997 0.0321 24 O23 2px 0.0055 -0.0053 0.0309 0.1354 -0.0964 0.0523 0.0296 0.0350 -0.1880 -0.0262 25 O23 2py -0.0065 0.0626 -0.0016 -0.3422 0.2663 0.6154 0.1019 0.0571 -0.0342 -1.0540 26 O23 2py -0.0429 0.0684 -0.0697 -0.2934 0.2198 0.5120 0.1052 0.0618 0.1238 0.2782 27 O23 2py -0.0368 0.1649 -0.2663 -0.1000 0.0513 0.0915 -0.0234 -0.0239 0.0709 0.0581 28 N1 1s 0.0277 -0.0957 0.1651 0.0236 0.0127 0.0133 0.0212 0.0236 -0.0463 -0.0063 29 N1 2px -0.0712 0.2385 -0.4236 -0.0575 -0.0360 -0.0314 -0.0715 -0.0632 0.1043 0.0066 30 N1 2px -0.0702 0.2484 -0.4386 -0.0541 -0.0270 -0.0422 -0.1030 -0.1003 0.0670 -0.0572 31 N1 2py -0.1204 0.4074 -0.7226 -0.0990 -0.0502 -0.0563 -0.1146 -0.1176 0.1691 0.0050 32 N1 2py -0.1605 0.4973 -0.8909 -0.1138 -0.0628 -0.0563 -0.1986 -0.1867 0.1327 -0.0671 33 N1 2pz -0.1020 0.3396 -0.6022 -0.0717 -0.0392 -0.0464 -0.0931 -0.0994 0.1047 -0.0004 34 N1 2pz -0.1113 0.3698 -0.6591 -0.1092 -0.0571 -0.0458 -0.1522 -0.1422 0.2017 -0.0555 35 N2 2py 0.0014 -0.0026 0.0052 0.0038 -0.0012 -0.0006 0.0045 -0.0041 -0.0059 -0.0033 36 N2 2py -0.0198 0.0342 -0.0665 -0.0124 -0.0038 0.0083 -0.0101 -0.0066 0.0075 0.0164 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0131 0.0098 0.0074 0.0056 0.0036 0.0027 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0001 0.0703 -0.0459 0.0500 0.0214 -0.1268 -0.0068 -0.0127 -0.0116 0.0478 2 FE 2py -0.0012 0.6182 -0.4158 0.4774 0.2170 -1.3956 -0.0963 -0.1611 -0.1428 0.6639 3 FE 2py 0.0016 -0.3882 0.3410 -0.4251 -0.2225 1.7242 0.1298 0.2022 0.1994 -0.9579 4 FE 2py 0.0002 -0.8410 0.5293 -0.4614 0.5485 -0.5570 -0.5637 0.3091 -0.1551 0.6141 5 FE 2py 0.0002 -0.1262 -0.2036 0.0097 -0.3715 -0.0681 0.0212 -0.0477 -0.0534 0.0942 6 FE 3d2- 0.0021 -0.3864 -0.0608 0.6677 0.1060 0.1741 0.0361 -0.0099 0.0046 0.1013 7 FE 3d2- -0.0028 0.6061 0.2676 -1.4610 -0.0730 -0.5488 -0.0289 -0.0439 -0.0295 -0.2380 8 FE 3d2- -0.0023 0.2227 -0.2617 0.0825 0.0058 0.3271 0.1502 -0.0812 0.0097 0.6859 9 FE 3d1- -0.0031 -0.1442 -0.7211 -0.1443 -0.0230 0.1102 -0.0512 0.0551 0.0119 0.0298 10 FE 3d1- 0.0042 0.2636 1.4902 0.1111 0.3387 -0.4403 0.2599 -0.2716 -0.0455 0.0429 11 FE 3d1- 0.0004 0.0504 -0.0553 0.1113 -0.0965 0.3203 0.2550 -0.1349 0.0310 0.5506 12 FE 4f3- -0.0226 0.0091 -0.0081 0.0075 0.0083 -0.1175 0.7868 1.0879 -0.4216 0.0259 13 FE 4f2- -0.0019 -0.0066 -0.0055 -0.0178 0.0218 -0.1811 0.8813 -0.2664 0.9870 -0.2107 14 FE 4f1- -0.0008 -0.0035 -0.0264 -0.0198 0.0181 -0.0170 0.5892 -0.7657 -0.9041 -0.4089 15 H2 1s 0.0049 0.1246 0.0389 0.2259 -0.0501 -0.3279 -0.3517 0.2800 0.0621 -1.1730 16 H2 1s 0.0047 0.1114 0.0252 0.1356 0.0407 -0.2820 -0.4312 0.3500 0.1198 -0.7000 17 O1 2py 0.5429 -0.1907 -0.0213 -0.2595 -0.0187 -0.0894 -0.0259 0.0168 -0.0074 0.0236 18 O1 2py -0.5114 0.2152 0.0815 0.4734 0.0329 0.2089 0.0964 -0.0503 0.0105 -0.0490 19 O1 2py -0.3243 0.1582 0.1328 0.1801 0.1201 0.0015 0.0208 -0.0583 0.0911 -0.3110 20 O23 1s 0.0063 1.0259 0.1717 0.2373 -0.5424 1.1600 -0.0704 0.1592 -0.0362 0.4786 21 O23 1s 0.0015 0.1160 -0.0790 0.1807 -0.4830 1.1882 -0.3285 0.3121 -0.1423 0.7230 22 O23 2px 0.9308 -0.0053 -0.1309 0.1916 0.0761 0.0560 0.1453 -0.0980 -0.0155 0.2139 23 O23 2px -0.8780 -0.1018 -0.1483 -0.2185 -0.1742 -0.1489 -0.5030 0.3953 0.0543 -0.7060 24 O23 2px -0.5618 0.0239 -0.1020 -0.0555 0.0058 0.1111 -0.1541 0.0121 0.0499 0.0907 25 O23 2py -0.5327 -0.3913 -0.2596 -0.1815 0.0928 -0.0750 0.1713 -0.1660 -0.0309 0.4146 26 O23 2py 0.5081 0.2535 -0.1035 0.5612 -0.2346 0.1554 -0.6641 0.5947 0.1122 -1.3171 27 O23 2py 0.3250 0.3665 0.0834 0.2702 0.2540 0.1633 -0.0143 0.1885 0.1576 -0.4616 28 N1 1s 0.0001 0.0743 -0.0675 -0.0111 0.3465 0.0667 -0.0173 0.0190 0.0066 -0.0957 29 N1 2px -0.0187 -0.0912 0.1693 -0.0777 -0.5513 -0.1674 0.0305 -0.0369 -0.0108 0.1378 30 N1 2px 0.0119 -0.0665 0.4469 -0.2869 0.9777 -0.0246 -0.0609 0.1302 0.0047 -0.1316 31 N1 2py 0.0104 -0.2165 0.3467 -0.0474 -0.9607 -0.3116 0.0397 -0.0688 -0.0363 0.2926 32 N1 2py -0.0055 0.1839 0.6746 -0.4575 1.7362 0.1047 -0.1123 0.0517 0.0246 -0.1951 33 N1 2pz -0.0001 -0.1760 0.2938 -0.0244 -0.7664 -0.2175 0.0650 -0.0802 -0.0368 0.2774 34 N1 2pz -0.0002 0.0828 0.5287 -0.4200 1.4050 -0.0312 -0.1225 0.0545 -0.0614 -0.0931 35 N2 2py -0.0105 -0.0293 0.0271 0.0434 -0.0026 -0.0110 -0.0037 -0.0001 -0.0097 0.0274 36 N2 2py 0.0051 0.1518 -0.0509 0.0214 0.0263 0.0636 0.0616 -0.0049 -0.0235 0.0190 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0036 -0.0007 -0.0004 -0.0003 0.0059 -0.0003 0.0053 0.0041 -0.0186 -0.0123 2 FE 2py 0.1260 -0.0887 -0.0537 -0.0089 0.1420 -0.0114 -0.1606 0.1653 0.1376 0.0167 3 FE 2py -0.2340 0.2096 0.0425 0.0170 -0.2916 0.0229 0.2789 -0.3852 -0.3013 -0.0436 4 FE 2py 2.1120 -1.5080 0.7022 0.0129 0.0526 -0.0556 -0.2943 1.3028 0.4312 0.5106 5 FE 2py -0.1340 -0.1415 -0.1304 0.0170 -0.0568 -0.0673 -0.4975 1.1027 -0.7546 -0.7403 6 FE 3d2- 0.0809 0.0057 0.1440 0.0054 -0.0400 -0.0082 -0.0125 0.1404 -0.1095 -0.0064 7 FE 3d2- -0.5630 0.0846 -0.6663 -0.0308 0.2676 0.0333 -0.0619 -0.6428 0.6154 0.0481 8 FE 3d2- 0.3989 0.7396 1.7222 0.0811 -0.5531 -0.1070 0.8080 2.0657 -3.5933 -0.4265 9 FE 3d1- 0.3348 -0.0251 0.0199 0.0038 -0.0667 0.0069 0.0870 -0.0707 0.0295 -0.0343 10 FE 3d1- -1.5601 0.3019 -0.2604 -0.0325 0.4998 -0.0306 -0.4244 0.2853 -0.0727 0.1855 11 FE 3d1- 0.7570 0.9846 -0.9418 0.0415 -1.1151 0.1013 -0.2111 -2.3651 0.5057 0.0872 12 FE 4f3- -0.0150 -0.0016 -0.0004 0.0064 0.0022 -0.0606 0.0015 -0.0006 0.0018 -0.0002 13 FE 4f2- 0.2573 -0.1853 0.0119 -0.0015 0.0166 -0.0023 0.0039 0.0763 0.0233 -0.0198 14 FE 4f1- 0.2341 -0.1215 0.1135 0.0020 -0.0263 0.0006 0.0215 0.0154 0.0263 0.0287 15 H2 1s 0.7737 0.8730 -0.2194 0.0109 -0.0650 -0.0214 -0.0095 0.2013 -0.6410 -0.5393 16 H2 1s -0.1159 -2.2675 1.1847 0.1040 -1.7911 0.0990 0.9263 -1.1045 0.4669 2.2812 17 O1 2py 0.0312 0.0910 0.2769 0.1672 0.1190 -0.1700 0.2531 0.0275 0.1067 -0.0346 18 O1 2py -0.1420 -0.1248 -0.7776 -0.4082 -0.3371 0.4683 -0.7432 -0.2542 -0.2260 0.1601 19 O1 2py -0.3154 0.4072 -0.2435 0.7696 0.2482 -1.1477 0.7761 -1.7359 1.9461 0.1232 20 O23 1s 1.4721 -0.6825 0.2501 -0.0640 1.1425 -0.0370 -0.1260 1.0316 1.1400 -0.0251 21 O23 1s 2.4731 -1.4298 0.3297 -0.1544 2.7313 -0.1010 -0.4695 2.5629 2.6185 -0.3777 22 O23 2px -0.2120 0.1878 -0.3882 0.2874 0.1563 -0.3150 -0.3166 -0.0311 -0.0067 0.0616 23 O23 2px 1.0548 -0.6859 1.2585 -0.6866 -0.5292 0.8483 1.0340 0.3658 -0.1215 -0.1916 24 O23 2px 0.5288 -0.1479 0.6481 1.4543 -0.4636 -2.2448 -0.1460 0.8811 -1.8153 1.3152 25 O23 2py -0.3028 0.5176 -0.1121 -0.2032 0.4394 0.1691 -0.0734 0.0631 0.1931 0.0373 26 O23 2py 1.5424 -1.4663 0.6085 0.5234 -1.4207 -0.4601 0.3886 -0.0414 -0.6375 -0.0081 27 O23 2py 0.2771 0.6296 0.6602 -0.7877 -0.6428 1.3615 1.0782 -1.5269 0.6822 2.4899 28 N1 1s -0.0544 -0.0001 -0.0434 -0.0028 0.0167 -0.0004 0.0116 -0.0176 -0.1265 0.9002 29 N1 2px 0.0324 0.2756 0.4590 0.8384 -0.2901 0.6820 -0.6201 0.0788 0.1758 -0.5381 30 N1 2px 0.2037 -0.2341 -0.3200 0.4524 -0.0213 0.8302 -0.9241 -0.7189 1.2870 1.0477 31 N1 2py 0.1659 0.0178 0.3039 -0.4919 0.3210 -0.3882 -0.2055 -0.5496 -0.6120 -0.1372 32 N1 2py -0.1140 -0.4155 0.0906 -0.3283 0.8310 -0.4581 -0.2975 -0.3149 0.1680 0.5011 33 N1 2pz 0.0451 0.2052 -0.5605 0.0385 -0.5949 -0.0101 0.7169 0.5775 0.2370 0.8163 34 N1 2pz -0.0750 -0.3603 -0.1036 -0.0091 0.2640 -0.0222 0.8581 1.0418 0.3081 -0.9462 35 N2 2py 0.0532 -0.2223 -0.2530 0.4360 0.4980 0.4350 0.3973 -0.2943 -0.4575 0.4215 36 N2 2py -0.2386 0.0115 0.3151 0.2505 0.4802 0.4562 0.6136 0.5233 -1.0386 -0.6935 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0732 -0.0036 0.0626 -0.1110 1.7330 0.3018 2 FE 2py -0.0176 -0.0011 0.0104 -0.0234 1.1810 0.2198 3 FE 2py 0.1061 -0.0013 0.0615 -0.0994 -0.6839 -0.1480 4 FE 2py -0.3754 -0.0287 0.4052 0.5791 0.0202 1.4682 5 FE 2py -0.3531 0.0094 -0.3315 0.3039 0.7309 -3.7520 6 FE 3d2- -0.0380 0.0001 -0.0013 -0.0020 -0.0006 0.0007 7 FE 3d2- 0.2065 0.0019 -0.0435 0.0281 0.0267 -0.0159 8 FE 3d2- -0.0049 -0.0461 1.2654 -1.0639 -0.4276 1.0046 9 FE 3d1- -0.0194 0.0000 0.0045 0.0038 -0.0046 -0.0062 10 FE 3d1- 0.1414 0.0016 -0.0549 -0.0429 0.0504 0.0169 11 FE 3d1- -0.6442 0.0008 0.0984 -0.1479 -0.1101 0.4274 12 FE 4f3- 0.0000 0.0386 0.0004 0.0007 -0.0016 -0.0003 13 FE 4f2- 0.0148 0.0013 -0.0131 0.0044 -0.0032 0.0068 14 FE 4f1- -0.0144 -0.0002 0.0005 -0.0028 -0.0034 0.0043 15 H2 1s -0.4010 0.0394 -0.6488 -0.2379 -0.0298 -0.0637 16 H2 1s 1.6412 -0.2048 3.6820 1.1200 -0.4887 1.5165 17 O1 2py 0.0053 -0.0075 -0.0177 0.0119 -0.0046 0.0282 18 O1 2py -0.0624 -0.0200 0.0514 -0.0630 0.0270 -0.1981 19 O1 2py 0.3191 0.4120 -0.2447 0.4928 -0.1646 0.9914 20 O23 1s -0.0107 0.0133 -0.4239 0.3414 0.1202 -0.2251 21 O23 1s -0.2307 0.0701 -1.7361 0.9006 0.5068 -0.8453 22 O23 2px 0.0053 -0.0157 0.0016 -0.0170 0.0328 -0.0285 23 O23 2px 0.0388 -0.0335 0.1488 0.1573 -0.1310 0.2667 24 O23 2px 0.5684 0.5612 2.4589 -0.1566 -0.4469 1.5480 25 O23 2py 0.0195 0.0106 -0.0308 -0.0054 0.0477 0.0078 26 O23 2py -0.0569 -0.0048 0.3675 0.1470 -0.1727 0.0621 27 O23 2py 1.6199 -0.5858 3.6489 0.7066 -1.1079 4.6842 28 N1 1s 1.4925 0.0420 -1.1526 0.1386 0.0203 -0.2745 29 N1 2px 0.6121 1.0138 0.0634 -0.1184 -0.0314 0.0443 30 N1 2px -0.8080 -1.7772 -0.3382 0.4932 0.1583 -0.0094 31 N1 2py 0.1772 -0.5761 -0.1786 0.7705 0.0757 -0.1014 32 N1 2py -0.0047 1.0219 0.1620 -1.6917 -0.3211 1.1207 33 N1 2pz -0.3244 0.0000 -0.1852 -0.7308 0.0325 -0.2131 34 N1 2pz 0.8272 -0.0044 0.3308 1.5278 -0.1496 1.2161 35 N2 2py -0.4398 0.5811 -0.0614 0.4921 0.0670 -0.0939 36 N2 2py 0.6955 -1.0227 0.2262 -1.2811 -0.3017 0.5805 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9968 1.9903 1.9892 1.9856 1.9854 1.9731 1.9721 1.4169 0.9968 0.7649 1 FE 1s -0.5926 0.0280 -0.0803 -0.0799 -0.1104 -0.0965 -0.0002 0.0005 -0.0002 0.0081 2 FE 1s -1.0472 0.0521 -0.1509 -0.1548 -0.2149 -0.1941 -0.0003 0.0012 -0.0001 0.0145 3 FE 1s -0.6837 0.0420 -0.1228 -0.1225 -0.1690 -0.1666 -0.0006 0.0000 -0.0017 0.0331 4 FE 1s -0.0338 0.0318 -0.0918 -0.0698 -0.0885 0.5270 0.0026 -0.0001 0.0068 -0.1767 5 FE 1s -0.0367 -0.1572 0.4594 0.3897 0.4954 -0.9179 0.0137 0.0022 -0.0027 0.1111 6 FE 1s 0.0168 0.0168 -0.0550 -0.0632 -0.0889 0.0172 0.0012 0.0002 0.0003 -0.0090 7 FE 2px -0.0003 -0.1246 -0.0477 -0.0636 0.0517 -0.0009 -0.0299 -0.0002 0.0023 0.0001 8 FE 2px -0.0021 -0.8233 -0.3143 -0.4275 0.3461 -0.0057 -0.2058 -0.0016 0.0168 0.0009 9 FE 2px -0.0011 -0.4268 -0.1613 -0.2396 0.1908 -0.0027 -0.0805 -0.0033 -0.0090 -0.0005 10 FE 2px 0.0001 -0.0202 -0.0087 -0.0044 0.0014 0.0013 0.2099 -0.0025 -0.0853 -0.0043 11 FE 2px -0.0004 -0.1622 -0.0948 0.3305 -0.2104 0.0020 -0.0610 0.0203 0.0968 0.0043 12 FE 2pz -0.0027 -0.0554 0.1178 -0.0422 -0.0770 0.0247 0.0007 0.0000 0.0000 0.0003 13 FE 2pz -0.0174 -0.3668 0.7778 -0.2831 -0.5141 0.1692 0.0046 0.0000 0.0000 0.0015 14 FE 2pz -0.0018 -0.1844 0.3804 -0.1801 -0.3126 0.1013 0.0021 0.0002 0.0005 -0.0073 15 FE 2pz -0.0662 -0.0998 0.3149 0.3207 0.4470 -0.3776 -0.0044 -0.0012 -0.0074 0.1566 16 FE 2pz -0.0404 -0.0242 0.0842 0.1088 0.1590 0.0890 -0.0037 -0.0008 -0.0006 0.0060 17 FE 3d0 0.0015 -0.0070 0.0193 0.0080 0.0094 -0.1295 0.0010 0.0021 0.0606 -1.2668 18 FE 3d0 0.0025 -0.0021 0.0042 -0.0062 -0.0099 -0.0470 0.0010 0.0008 0.0173 -0.3708 19 FE 3d0 0.0552 0.0818 -0.2567 -0.2628 -0.3607 0.2758 0.0011 -0.0001 0.0028 -0.0803 20 FE 3d1+ 0.0001 -0.0221 -0.0132 0.0577 -0.0368 0.0012 -0.0981 -0.8723 -0.9172 -0.0453 21 FE 3d1+ -0.0014 -0.0355 -0.0223 0.0792 -0.0530 -0.0013 -0.0743 -0.2762 -0.2247 -0.0113 22 FE 3d1+ 0.0003 -0.1513 -0.0897 0.3176 -0.2019 0.0008 -0.1435 0.0338 0.1864 0.0087 23 FE 3d2+ 0.0001 0.0060 0.0051 -0.0364 0.0244 -0.0007 0.1226 -0.8807 0.8944 0.0413 24 FE 3d2+ -0.0005 0.0198 0.0120 -0.0548 0.0344 -0.0013 0.0791 -0.2768 0.2176 0.0102 25 FE 3d2+ 0.0005 -0.0194 -0.0112 0.0321 -0.0215 -0.0006 0.0489 0.0022 -0.0245 -0.0013 26 FE 4f0 0.0001 -0.0006 -0.0005 0.0003 -0.0010 0.0038 -0.0004 0.0001 0.0002 -0.0010 27 FE 4f1+ 0.0001 -0.0007 -0.0027 -0.0003 0.0011 -0.0002 -0.0012 -0.0001 0.0001 -0.0001 28 FE 4f2+ -0.0001 0.0002 0.0010 -0.0007 0.0012 -0.0001 -0.0026 -0.0002 0.0008 0.0002 29 FE 4f3+ -0.0001 -0.0009 0.0000 -0.0008 -0.0005 0.0036 0.0000 0.0000 0.0000 -0.0006 30 O1 2pz -0.0200 -0.0560 -0.0509 0.0429 0.0101 0.3178 0.4597 0.0186 -0.1018 -0.0642 31 O1 2pz -0.0158 -0.0603 -0.0499 0.0636 -0.0093 0.2586 0.3712 0.0166 -0.0944 -0.0510 32 O1 2pz 0.0331 0.1209 -0.1295 -0.3111 -0.1263 0.2149 0.0885 -0.0135 -0.0667 -0.0473 33 O23 2pz -0.0392 0.0822 -0.0072 -0.0039 0.0632 0.6367 -0.4577 -0.0187 0.1104 -0.1145 34 O23 2pz -0.0307 0.0812 0.0030 -0.0314 0.0698 0.5193 -0.3705 -0.0170 0.1018 -0.0897 35 O23 2pz 0.0666 0.0443 -0.3780 -0.1808 -0.5380 0.4356 -0.0925 0.0135 0.0722 -0.0858 36 N1 1s -0.0218 -0.0671 0.0494 0.1595 0.0478 -0.0294 -0.0209 0.0033 0.0195 0.0097 37 N1 2px 0.0478 0.1576 -0.1205 -0.3888 -0.1214 0.0755 0.0596 -0.0211 -0.0567 -0.0216 38 N1 2px 0.0474 0.2582 -0.0647 -0.5811 0.0001 0.0984 0.0567 -0.0236 -0.1413 -0.0345 39 N1 2py 0.0828 0.2835 -0.2025 -0.6887 -0.1999 0.1308 0.0806 -0.0068 -0.0977 -0.0372 40 N1 2py 0.0821 0.2678 -0.2154 -0.6592 -0.2195 0.1702 0.1002 -0.0252 -0.1242 -0.0543 41 N1 2pz 0.0669 0.2300 -0.1591 -0.5590 -0.1560 0.0926 0.0677 -0.0182 -0.0785 -0.0423 42 N1 2pz 0.0757 0.2726 -0.1824 -0.6552 -0.1632 0.1535 0.0970 -0.0250 -0.1379 -0.0374 43 N2 1s -0.0107 0.0311 0.0621 -0.0479 0.1048 -0.0151 0.0211 -0.0034 -0.0201 0.0035 44 N2 2px -0.0470 0.1525 0.3013 -0.2405 0.5208 -0.0780 0.1003 -0.0169 -0.1158 0.0138 45 N2 2px -0.0464 0.1866 0.3229 -0.3089 0.5636 -0.1015 0.1159 -0.0337 -0.1817 0.0195 46 N2 2pz 0.0329 -0.1115 -0.2114 0.1771 -0.3677 0.0480 -0.0680 0.0186 0.0812 -0.0157 47 N2 2pz 0.0373 -0.1333 -0.2482 0.2204 -0.4287 0.0786 -0.0983 0.0256 0.1401 -0.0091 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0227 0.0177 0.0112 0.0095 0.0069 0.0050 0.0048 0.0039 0.0035 0.0033 1 FE 1s 0.2127 0.0015 -0.0087 -0.1387 -0.0015 0.3662 -0.1235 -0.1175 0.0173 0.1270 2 FE 1s 0.5832 0.0036 -0.0304 -0.4228 -0.0093 1.2900 -0.4411 -0.4822 0.0632 0.4686 3 FE 1s 0.1574 0.0030 0.0120 -0.0255 0.0160 -0.4353 0.1692 0.4018 -0.0228 -0.1671 4 FE 1s -1.9640 -0.0131 0.0649 1.6462 -0.0241 -3.6904 1.1633 0.3707 -0.2490 -2.0885 5 FE 1s 3.5860 0.0286 -0.0444 -5.0675 0.0058 -4.1344 1.2208 -3.1701 0.5020 6.0655 6 FE 1s 0.0694 0.0010 0.0028 -0.2238 0.0018 -0.5600 0.1695 -0.2015 0.0011 0.1059 7 FE 2px 0.0007 -0.0424 0.0294 -0.0022 -0.0454 -0.0358 -0.1091 0.0016 0.0547 -0.0067 8 FE 2px 0.0056 -0.3510 0.2569 -0.0196 -0.4150 -0.3470 -1.0637 0.0157 0.5678 -0.0707 9 FE 2px -0.0011 0.1110 -0.1369 0.0163 0.3348 0.3312 1.0141 -0.0125 -0.6375 0.0797 10 FE 2px -0.0221 0.9011 -0.6799 0.0446 1.1336 0.4249 1.2298 -0.0149 -1.1868 0.1120 11 FE 2px -0.0004 -0.0357 -0.1261 0.0020 -0.1440 0.1975 0.6367 -0.0211 0.3306 -0.0372 12 FE 2pz -0.0028 -0.0005 -0.0002 -0.0813 0.0015 -0.0917 0.0281 -0.0572 -0.0014 0.0198 13 FE 2pz -0.0264 -0.0044 -0.0019 -0.7102 0.0134 -0.8884 0.2726 -0.5856 -0.0142 0.2107 14 FE 2pz -0.0475 0.0026 0.0006 0.4901 -0.0100 0.8008 -0.2462 0.5289 0.0094 -0.2556 15 FE 2pz 0.4936 0.0090 -0.0137 1.3248 0.0005 3.1331 -0.9476 1.4311 -0.0595 -1.1446 16 FE 2pz -0.6240 -0.0051 0.0047 1.1371 -0.0029 1.3589 -0.4043 0.8101 -0.0721 -0.9929 17 FE 3d0 -0.1444 -0.0027 -0.0054 -0.3534 0.0101 0.0862 -0.0099 0.7250 0.0273 0.1462 18 FE 3d0 0.0661 0.0019 0.0100 0.5496 -0.0205 -0.3295 0.0616 -1.8272 -0.0698 -0.3643 19 FE 3d0 -0.6037 -0.0053 0.0191 0.3084 -0.0030 -0.9252 0.2743 -0.1739 -0.0291 -0.2444 20 FE 3d1+ 0.0017 -0.0889 -0.5488 -0.0044 -0.5920 0.0432 0.1491 0.0021 -0.1372 0.0068 21 FE 3d1+ -0.0033 0.1872 1.0180 0.0102 1.3056 -0.1863 -0.6100 0.0040 0.2415 -0.0089 22 FE 3d1+ 0.0104 -0.3500 0.3352 -0.0195 -0.5188 -0.0374 -0.1039 -0.0053 0.2897 -0.0321 23 FE 3d2+ 0.0026 -0.2315 -0.6041 0.0164 0.4176 -0.0933 -0.2675 0.0032 0.1146 -0.0108 24 FE 3d2+ -0.0024 0.2380 1.0507 -0.0295 -0.8850 0.2639 0.7885 -0.0127 -0.2049 0.0187 25 FE 3d2+ -0.0018 0.2246 0.0582 0.0030 0.0760 0.0440 0.0964 -0.0021 -0.0630 0.0016 26 FE 4f0 -0.0054 -0.0014 0.0007 0.0025 -0.0008 -0.0147 -0.0053 -0.1245 0.0019 -0.0382 27 FE 4f1+ -0.0003 -0.0065 0.0053 -0.0050 0.0110 -0.0047 0.0352 -0.0111 0.0009 0.0040 28 FE 4f2+ -0.0002 0.0006 -0.0064 0.0043 0.0156 0.0268 0.0432 0.0102 -0.0362 0.0025 29 FE 4f3+ -0.0036 0.0029 -0.0026 0.0022 0.0058 0.0621 0.0021 -0.0304 -0.0196 -0.0205 30 O1 2pz 0.4527 -0.6653 0.1583 0.1923 0.2000 -0.1070 0.3170 0.1944 -0.0259 0.0225 31 O1 2pz -0.1573 0.3797 -0.0904 -0.2130 -0.0571 0.2292 -0.7989 -0.3391 0.1861 -0.0154 32 O1 2pz -0.5383 0.1312 0.0462 0.3299 -0.1020 0.1118 -0.8339 0.0731 0.1624 -0.6187 33 O23 2pz 0.8798 0.6867 -0.1450 0.3656 -0.2069 -0.4656 -0.1230 0.4056 0.0328 0.0315 34 O23 2pz -0.3013 -0.3881 0.0707 -0.4061 0.0662 1.1016 0.3551 -0.7143 -0.1837 0.0238 35 O23 2pz -1.0744 -0.1504 -0.0359 0.6815 0.1031 0.9439 0.4953 0.0990 -0.3117 -1.1856 36 N1 1s 0.0888 -0.0283 0.0193 -0.1568 -0.0197 -0.0408 -0.0828 0.0011 -0.2269 -0.2572 37 N1 2px -0.1937 0.1137 0.0299 0.2795 0.1033 0.0427 0.1355 0.0312 0.3721 0.3819 38 N1 2px -0.2336 0.0087 -0.0115 0.2788 0.3945 -0.0670 -0.2655 0.2130 -0.6609 -0.8967 39 N1 2py -0.3338 0.0793 -0.1233 0.4859 0.1560 0.0645 0.2150 0.0561 0.6215 0.6628 40 N1 2py -0.4038 0.1711 0.0484 0.4766 0.4145 -0.0896 -0.3841 0.3617 -1.0395 -1.5669 41 N1 2pz -0.2463 0.0856 -0.0154 0.4756 0.1304 0.0414 0.1938 -0.0836 0.5064 0.5544 42 N1 2pz -0.3250 0.1539 -0.0427 0.2371 0.4773 0.0961 -0.3159 0.2241 -0.9325 -1.3163 43 N2 1s 0.0437 0.0300 -0.0209 -0.0778 0.0281 0.0166 0.0929 -0.0085 0.1853 -0.1583 44 N2 2px 0.1898 0.1337 -0.0984 -0.2750 0.2178 0.0675 0.2651 -0.0606 0.5957 -0.4739 45 N2 2px 0.2284 0.1558 0.0179 -0.2569 0.5460 -0.1355 -0.4732 -0.1701 -0.9580 1.0624 46 N2 2pz -0.1209 -0.0904 0.0216 0.2349 -0.1548 -0.0618 -0.1985 -0.0215 -0.4170 0.3408 47 N2 2pz -0.1559 -0.1574 0.0459 0.1004 -0.4664 0.1550 0.2529 0.0834 0.7293 -0.7795 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0021 0.0020 0.0018 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s -0.0079 -0.2039 -0.2986 -0.0532 0.2916 -0.0370 0.6850 -0.0050 -0.0071 0.0233 2 FE 1s -0.0479 -0.8658 -1.2897 -0.2438 1.2964 -0.1663 3.4519 -0.0247 -0.0347 0.1031 3 FE 1s 0.0978 0.7219 1.1630 0.2717 -1.2670 0.1677 -4.3777 0.0337 0.0428 0.0352 4 FE 1s -0.3334 0.3538 -0.0054 -0.2787 0.8123 -0.1256 7.7418 -0.0210 -0.0446 0.9405 5 FE 1s -1.0667 4.3482 4.5310 -0.2230 -2.6919 0.2040 9.7701 -0.2528 -0.0850 -1.4923 6 FE 1s -0.1006 0.3624 0.3622 -0.0181 -0.1109 0.0050 1.1573 0.0061 0.0029 0.7866 7 FE 2px 0.0127 -0.0007 0.0019 -0.0206 0.0075 0.0850 0.0001 0.0069 -0.0077 0.0001 8 FE 2px 0.1583 -0.0013 0.0109 -0.2313 0.0926 1.1150 -0.0014 0.0575 -0.1674 0.0033 9 FE 2px -0.2126 0.0111 -0.0205 0.3476 -0.1371 -1.6349 0.0023 -0.1863 0.3595 -0.0038 10 FE 2px 0.3580 -0.1215 0.1282 -0.9182 0.3120 3.5189 -0.0063 2.0064 -2.2578 -0.0138 11 FE 2px -0.0213 -0.0481 0.0199 -0.0769 0.0380 0.4811 -0.0146 -0.1702 -0.2269 0.0100 12 FE 2pz 0.0171 -0.0605 -0.0602 0.0019 0.0382 -0.0043 -0.0358 0.0003 0.0000 0.0011 13 FE 2pz 0.2024 -0.7174 -0.7062 0.0155 0.4723 -0.0524 -0.5960 0.0053 0.0028 -0.0507 14 FE 2pz -0.2851 1.0116 0.9923 -0.0369 -0.6742 0.0701 1.1367 -0.0112 -0.0069 0.0224 15 FE 2pz 0.8338 -2.7172 -2.5764 0.3219 1.5222 -0.1175 -7.3343 0.0853 0.0616 0.7834 16 FE 2pz 0.3182 -1.1711 -1.1764 0.0785 0.5849 -0.0359 -3.0942 0.0418 0.0169 -0.5496 17 FE 3d0 0.0133 -0.0718 -0.0774 0.0205 0.1542 -0.0085 -0.2031 0.0076 0.0038 0.2051 18 FE 3d0 -0.0878 0.3343 0.3284 -0.0838 -0.4990 0.0279 1.0652 -0.0328 -0.0180 -0.8350 19 FE 3d0 -0.2092 0.5563 0.4827 -0.0578 0.0200 -0.0047 1.6135 0.0710 0.0247 2.5084 20 FE 3d1+ 0.0086 0.0056 -0.0063 -0.0238 0.0127 0.1700 0.0025 0.1210 0.1422 -0.0034 21 FE 3d1+ -0.0404 -0.0078 0.0143 0.1147 -0.0540 -0.6815 -0.0139 -0.5656 -0.5083 0.0160 22 FE 3d1+ -0.2204 0.0538 -0.1329 0.3457 -0.0499 -0.2797 0.0525 -0.1491 4.4291 -0.0578 23 FE 3d2+ 0.0017 0.0096 -0.0051 0.0295 -0.0131 -0.1495 0.0005 0.1255 0.1344 -0.0064 24 FE 3d2+ -0.0002 -0.0349 0.0228 -0.1090 0.0453 0.5343 -0.0016 -0.4108 -0.5755 0.0235 25 FE 3d2+ 0.0770 0.0190 -0.0173 -0.0714 0.0197 0.1042 0.0313 2.4221 1.8851 -0.0921 26 FE 4f0 -0.3918 0.6158 0.2955 -0.0983 1.1414 -0.0741 -0.2064 0.0018 -0.0011 -0.0637 27 FE 4f1+ 0.1398 0.8002 -0.8058 0.7997 -0.0950 0.1744 0.0053 0.0353 -0.0870 0.0018 28 FE 4f2+ 1.0922 0.4614 -0.1209 -0.7029 0.0840 -0.2103 -0.0083 -0.1354 0.0816 0.0027 29 FE 4f3+ 0.7521 -0.3216 0.6481 0.8695 0.3520 0.0713 0.0919 -0.0041 -0.0002 -0.0961 30 O1 2pz 0.0272 -0.0561 -0.0402 -0.0554 0.0758 0.1197 0.0074 0.2714 -0.1466 -0.1946 31 O1 2pz -0.0786 0.0688 0.0476 0.2441 -0.1842 -0.6377 -0.3892 -0.8942 0.5758 0.5678 32 O1 2pz 0.0553 -0.1235 -0.2317 0.0695 0.0376 -0.9363 -0.6554 -0.2321 -1.0870 0.2571 33 O23 2pz -0.0084 -0.0802 -0.1229 0.0513 0.1106 -0.1323 0.0011 -0.2864 0.1367 -0.3768 34 O23 2pz 0.1293 0.0613 0.2099 -0.1642 -0.1779 0.6713 -0.7437 0.9463 -0.5390 1.1016 35 O23 2pz -0.0427 -0.4005 -0.4780 -0.1545 0.2790 0.9080 -1.3099 0.3076 1.1010 0.4440 36 N1 1s -0.0094 0.0253 0.0191 -0.0048 -0.0171 -0.0245 0.0623 -0.0006 0.0025 0.0094 37 N1 2px 0.0249 -0.0608 -0.0614 -0.0305 0.0741 0.1352 -0.0108 0.7334 -0.0062 -0.3002 38 N1 2px 0.0569 -0.2389 -0.2547 -0.0390 0.2401 -0.0716 -0.0065 -0.0154 -1.2775 0.4253 39 N1 2py 0.0168 -0.1063 -0.1063 -0.0074 0.1129 0.0823 -0.0296 -0.5446 -0.1938 -0.4626 40 N1 2py 0.0716 -0.4024 -0.4834 -0.0543 0.4371 0.1274 0.0361 0.6948 0.6032 0.6849 41 N1 2pz 0.0256 -0.1131 -0.1094 0.0008 0.0979 0.0776 -0.1218 -0.0958 0.4771 0.5399 42 N1 2pz 0.1189 -0.3699 -0.4105 -0.1120 0.2326 0.2529 -0.1002 -0.0080 -0.6610 -0.2549 43 N2 1s -0.0070 0.0107 0.0076 -0.0029 -0.0050 0.0228 0.0311 -0.0020 -0.0045 0.0050 44 N2 2px -0.0069 0.0476 0.0652 -0.0225 -0.0497 0.1507 0.0165 -0.0831 -0.1609 0.2833 45 N2 2px -0.0151 0.2345 0.2839 -0.0447 -0.2297 0.1633 -0.0074 0.5523 -0.1303 -0.4260 46 N2 2pz 0.0171 -0.0485 -0.0518 0.0082 0.0391 -0.0884 -0.0641 0.1171 -0.4655 0.2754 47 N2 2pz -0.0136 -0.1879 -0.2236 0.0845 0.0773 -0.3003 -0.0402 -0.0033 0.6471 -0.1414 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0065 -0.0013 0.0893 -0.0009 0.1233 -0.0012 -0.0001 -0.0158 0.0005 -0.0050 2 FE 1s 0.0368 -0.0070 0.5814 -0.0083 0.9365 0.0307 0.0041 0.2589 -0.0016 0.0421 3 FE 1s -0.0504 0.0094 -1.0556 0.0119 -1.4101 0.0854 -0.0068 -0.4998 0.0037 -0.1031 4 FE 1s 0.1070 -0.0091 1.8648 -0.0421 4.1533 -1.8473 0.0141 1.5341 0.0176 -1.0938 5 FE 1s -0.2591 0.0287 -7.3897 0.5906 -36.8585 -1.7342 -0.1024 -12.7962 -0.0253 4.3015 6 FE 1s -0.0052 0.0002 0.0847 0.0354 -1.5572 -1.5820 -0.0073 -0.5890 -0.0083 0.5734 7 FE 2px -0.0137 -0.0032 0.0001 0.0167 0.0003 -0.0005 -0.0224 -0.0001 0.0515 -0.0002 8 FE 2px 0.3534 -0.0408 -0.0005 -0.2165 -0.0080 -0.0014 0.0253 -0.0007 0.0065 0.0008 9 FE 2px -0.6727 0.1234 0.0000 0.4990 0.0172 0.0041 -0.0993 0.0016 0.0507 -0.0016 10 FE 2px 3.0604 -0.8959 0.0084 -2.9225 -0.0952 -0.0326 0.9847 -0.0120 -0.3059 0.0038 11 FE 2px 1.7406 0.3968 0.0027 -0.9344 -0.0292 -0.0092 -0.5965 0.0040 -0.7404 -0.0063 12 FE 2pz -0.0007 -0.0001 0.0046 0.0010 -0.0436 -0.0593 -0.0006 -0.0218 -0.0007 0.1009 13 FE 2pz -0.0030 0.0001 -0.1211 -0.0061 0.1941 0.1674 0.0000 -0.0189 0.0003 0.0199 14 FE 2pz 0.0058 -0.0013 0.3317 0.0135 -0.4172 -0.4591 -0.0002 0.0308 -0.0011 0.0825 15 FE 2pz -0.0477 0.0169 -3.1473 -0.0867 1.7081 5.5584 0.0045 -0.2759 -0.0239 0.4482 16 FE 2pz 0.0561 -0.0011 0.9188 -0.1517 8.3701 2.7809 0.0197 2.5952 0.0235 -1.4488 17 FE 3d0 -0.0016 0.0003 -0.0205 -0.0006 0.0596 -0.0979 -0.0003 -0.0171 -0.0002 -0.0086 18 FE 3d0 0.0078 -0.0023 0.2632 0.0061 -0.3718 0.4278 0.0011 0.0666 -0.0009 0.1242 19 FE 3d0 0.0427 -0.0003 1.0810 -0.0319 4.9076 -7.5288 0.0009 1.5360 0.0766 -3.9247 20 FE 3d1+ -0.1009 0.0178 0.0007 -0.0401 -0.0003 -0.0005 -0.0245 0.0002 -0.0083 0.0001 21 FE 3d1+ 0.4902 -0.0711 -0.0049 0.3222 0.0046 0.0026 0.1180 -0.0007 0.1298 0.0016 22 FE 3d1+ -2.0320 3.3144 0.0351 -0.1510 0.0074 0.0010 -1.0517 0.0081 -1.9242 -0.0594 23 FE 3d2+ 0.0964 0.0798 0.0010 -0.0598 -0.0024 -0.0004 0.0185 -0.0002 0.0016 -0.0003 24 FE 3d2+ -0.4300 -0.4544 -0.0055 0.2913 0.0109 0.0024 -0.0980 0.0009 0.0352 0.0029 25 FE 3d2+ 0.8916 2.3382 0.0493 -3.3862 -0.0878 -0.0272 0.5276 -0.0081 -2.5976 -0.0616 26 FE 4f0 0.0001 -0.0005 0.0239 -0.0012 0.0004 0.0453 0.0012 -0.0037 0.0006 0.0066 27 FE 4f1+ 0.0135 -0.0263 -0.0011 -0.0276 -0.0007 0.0004 0.0169 -0.0007 -0.0181 -0.0009 28 FE 4f2+ 0.0153 0.0588 0.0009 0.0634 0.0009 -0.0016 -0.0182 0.0006 -0.0120 0.0002 29 FE 4f3+ -0.0018 0.0005 0.0657 0.0019 -0.0099 -0.0248 -0.0009 0.0004 -0.0005 -0.0137 30 O1 2pz -0.2016 -0.1652 0.2038 -0.1661 0.0582 -0.0425 0.0221 0.0210 -0.0355 0.0229 31 O1 2pz 0.4640 0.6174 -0.7796 0.7336 -0.2491 0.1631 -0.1366 -0.1426 0.1974 -0.1922 32 O1 2pz -2.2095 -2.0122 1.8559 1.0623 4.2711 -2.5016 -0.0925 1.5476 0.7454 -0.7834 33 O23 2pz 0.2040 0.1612 0.4043 0.1681 0.1245 -0.0828 -0.0215 0.0431 0.0343 0.0469 34 O23 2pz -0.4839 -0.6027 -1.5471 -0.7408 -0.5411 0.3130 0.1321 -0.2912 -0.1858 -0.3847 35 O23 2pz 2.2939 1.9845 3.7595 -1.1961 8.4052 -5.0569 0.1225 3.0887 -0.7179 -1.6599 36 N1 1s -0.0752 0.0258 -0.0282 0.0757 -0.3967 -0.2296 1.1719 1.5807 0.1047 0.0899 37 N1 2px 0.1331 0.3432 -0.3579 1.1940 0.0294 -0.0751 -0.0465 0.1079 -0.8316 0.2482 38 N1 2px 0.8692 -0.7022 -0.1365 1.4602 1.1619 -0.6204 0.3232 0.1790 2.6613 -0.8985 39 N1 2py -0.3301 0.3815 -0.5966 -0.6287 0.0185 -0.1404 0.1005 0.1865 0.7158 0.4458 40 N1 2py -0.2507 0.9801 -0.1693 -1.4701 1.9368 -1.0938 0.0956 0.3067 -2.1302 -1.6488 41 N1 2pz 0.1518 -0.5944 0.7311 0.0197 -0.4695 0.4154 0.2251 0.1754 -0.3363 -0.8449 42 N1 2pz 0.3092 -1.1475 1.1825 0.1291 0.2327 1.4255 -0.0264 0.1076 0.9930 3.0245 43 N2 1s 0.0708 -0.0265 -0.0141 -0.0647 -0.2005 -0.1148 -1.1556 0.8022 -0.1073 0.0412 44 N2 2px -0.2140 0.4969 0.3511 0.0651 -0.0094 0.0828 0.0603 -0.1077 0.2194 -0.2368 45 N2 2px 0.1969 0.4936 0.1191 -0.4960 -1.1549 0.6181 0.2428 -0.1819 -0.5610 0.8945 46 N2 2pz -0.1523 0.5898 0.3703 0.0030 -0.2311 0.2105 -0.2267 0.0909 0.3644 -0.3976 47 N2 2pz -0.2998 1.1323 0.6058 -0.1349 0.1131 0.7097 0.0412 0.0525 -1.0932 1.4475 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0010 -0.0245 -0.0319 0.0033 2.4284 -0.2267 0.0904 2 FE 1s 0.0003 -0.0485 -0.0633 0.0034 2.5181 -0.2626 0.1222 3 FE 1s -0.0017 0.0729 0.0952 -0.0022 -1.6121 0.2157 -0.1166 4 FE 1s -0.0219 -0.2128 -0.2817 0.0004 1.6042 0.3780 0.8990 5 FE 1s 0.0081 -2.0526 -2.6948 0.0493 -3.2551 -12.9705 -16.0967 6 FE 1s -0.0002 -0.2009 -0.2623 0.0099 0.2870 -0.3573 -10.0857 7 FE 2px 0.2033 1.3921 -1.0566 0.1552 0.0000 0.0002 0.0000 8 FE 2px 0.0640 0.9653 -0.7325 0.1150 -0.0001 0.0003 0.0001 9 FE 2px 0.1098 -0.5935 0.4500 -0.0868 0.0002 -0.0006 -0.0002 10 FE 2px -0.9463 0.7337 -0.5524 0.3886 -0.0011 0.0033 0.0013 11 FE 2px -0.4384 -0.1560 0.1510 5.9255 -0.0079 0.0015 0.0048 12 FE 2pz 0.0054 1.0647 1.4028 -0.0074 0.0200 0.0437 0.0105 13 FE 2pz 0.0034 0.7350 0.9684 -0.0055 0.0000 0.0359 0.0098 14 FE 2pz -0.0014 -0.4518 -0.5950 0.0040 0.0446 -0.0392 -0.0159 15 FE 2pz 0.0253 0.8356 1.0969 -0.0122 -0.7305 0.1729 0.2420 16 FE 2pz 0.0000 0.5901 0.7748 -0.0160 0.7631 6.6227 8.8884 17 FE 3d0 -0.0001 0.0044 0.0058 0.0000 -0.0185 -0.0001 -0.0038 18 FE 3d0 0.0018 -0.0497 -0.0652 0.0008 0.1091 0.0026 0.0185 19 FE 3d0 -0.0812 -0.1114 -0.1522 -0.0002 0.5574 -0.1406 0.3238 20 FE 3d1+ -0.0041 0.0030 -0.0023 -0.0022 0.0000 0.0001 0.0000 21 FE 3d1+ 0.0330 -0.0203 0.0153 -0.0026 0.0001 -0.0006 -0.0002 22 FE 3d1+ 1.4314 -0.2749 0.1994 -1.2599 0.0021 0.0006 -0.0004 23 FE 3d2+ 0.0116 0.0011 -0.0009 -0.0072 0.0000 -0.0001 0.0000 24 FE 3d2+ -0.0910 -0.0039 0.0033 0.0352 0.0001 0.0004 -0.0001 25 FE 3d2+ 0.2712 0.1538 -0.1099 1.0673 -0.0012 0.0063 0.0021 26 FE 4f0 0.0005 0.0042 0.0064 -0.0001 -0.0050 0.0023 0.0001 27 FE 4f1+ 0.0059 0.0044 -0.0045 -0.0039 0.0000 0.0004 0.0000 28 FE 4f2+ 0.0062 -0.0033 0.0032 0.0123 0.0000 0.0000 0.0001 29 FE 4f3+ -0.0004 -0.0002 -0.0020 0.0006 0.0038 0.0034 0.0025 30 O1 2pz -0.0414 0.0073 0.0011 -0.0044 0.0070 -0.0086 0.0005 31 O1 2pz 0.3018 -0.0706 0.0838 0.0343 -0.0890 0.0662 -0.0011 32 O1 2pz -0.8900 0.0555 0.1330 -1.4655 0.3325 0.0604 0.5496 33 O23 2pz 0.0428 0.0019 0.0114 0.0046 0.0141 -0.0183 0.0009 34 O23 2pz -0.3121 0.1165 -0.0259 -0.0358 -0.1780 0.1382 -0.0014 35 O23 2pz 0.8486 0.2065 0.2106 1.4580 0.6593 0.1178 1.1031 36 N1 1s -0.1468 -0.0274 -0.0371 0.2934 0.0677 0.2755 0.0539 37 N1 2px -0.7536 0.0695 -0.0515 0.1113 0.0065 0.0398 -0.0205 38 N1 2px 1.5526 -0.1274 0.2217 -0.6597 0.0775 -0.2148 0.1220 39 N1 2py -0.0154 -0.0060 0.0014 0.0573 0.0110 0.0638 -0.0363 40 N1 2py 0.1052 0.2211 0.0643 -0.3963 0.1343 -0.3517 0.2156 41 N1 2pz 0.4475 0.0052 0.0674 0.0792 0.0108 0.1444 0.0571 42 N1 2pz -1.1591 0.1349 -0.1792 -0.5489 0.0339 -0.9769 -0.5310 43 N2 1s 0.1488 -0.0161 -0.0202 -0.2935 0.0341 0.1365 0.0271 44 N2 2px -0.4031 0.0328 -0.0217 0.1054 -0.0068 -0.0377 0.0212 45 N2 2px 0.9177 -0.0696 -0.0871 -0.6688 -0.0757 0.2066 -0.1248 46 N2 2pz -0.4685 0.0478 0.0000 -0.0789 0.0051 0.0712 0.0288 47 N2 2pz 1.2443 -0.1940 0.1097 0.5484 0.0170 -0.4867 -0.2654 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9898 1.9854 1.9720 1.0449 0.9798 0.0173 0.0070 0.0064 0.0047 0.0035 1 FE 2py 0.1304 -0.0866 0.0305 -0.0010 -0.0021 0.0450 -0.0497 -0.0343 -0.1094 -0.0571 2 FE 2py 0.8613 -0.5804 0.2098 -0.0071 -0.0153 0.3729 -0.4543 -0.3228 -1.0687 -0.5911 3 FE 2py 0.4445 -0.3220 0.0824 0.0081 0.0058 -0.1203 0.3567 0.2481 1.0284 0.6616 4 FE 2py 0.0246 -0.0008 -0.2149 0.0458 0.0727 -0.9668 1.2312 0.5402 1.1914 1.1980 5 FE 2py 0.2003 0.3857 0.0609 -0.0604 -0.0776 0.0230 -0.1079 0.2825 0.6299 -0.3181 6 FE 3d2- 0.0115 0.0443 0.1141 -0.3776 1.2145 -0.1378 -0.5507 -0.4207 0.3699 0.1259 7 FE 3d2- 0.0254 0.0630 0.0761 -0.1125 0.3055 0.0879 1.1194 0.6733 -0.9791 -0.2315 8 FE 3d2- -0.0243 -0.0391 0.0505 0.0025 -0.0297 0.2078 -0.0660 0.0232 -0.1183 -0.0561 9 FE 3d1- 0.0252 0.0663 0.1029 1.2147 0.3939 0.0079 -0.4490 0.6766 0.0226 0.1341 10 FE 3d1- 0.0437 0.0936 0.0754 0.3235 0.0879 -0.0517 1.0188 -1.4355 -0.3570 -0.2388 11 FE 3d1- 0.1866 0.3690 0.1458 -0.1281 -0.1435 0.3923 -0.5604 -0.1338 -0.0566 -0.2836 12 FE 4f3- -0.0018 0.0018 -0.0001 -0.0001 -0.0002 0.0045 -0.0092 -0.0062 -0.0286 -0.0271 13 FE 4f2- -0.0011 0.0021 -0.0030 0.0001 0.0010 0.0015 -0.0151 -0.0079 -0.0428 -0.0363 14 FE 4f1- 0.0002 -0.0001 0.0010 0.0000 -0.0002 0.0091 -0.0007 -0.0130 0.0125 -0.0153 15 O23 2pz -0.1287 -0.0505 0.7943 -0.0634 -0.1696 -1.1964 -0.3148 0.0859 -0.4731 -0.0538 16 O23 2pz -0.1353 -0.0969 0.6420 -0.0598 -0.1574 0.6862 0.0896 0.1705 1.1532 0.3324 17 O23 2pz 0.1424 0.3009 0.1567 -0.0817 -0.0916 0.2431 0.2041 0.3589 1.2818 0.3926 18 N1 1s 0.0919 0.1716 0.0364 -0.0211 -0.0276 0.0547 -0.0497 -0.0469 -0.1614 0.3431 19 N1 2px -0.2277 -0.4328 -0.0810 0.0549 0.0829 -0.1001 0.1954 0.1089 0.2235 -0.5451 20 N1 2px -0.2069 -0.3973 -0.1015 0.0774 0.1024 -0.1659 0.3860 -0.2177 -0.3789 0.8800 21 N1 2py -0.3862 -0.7379 -0.1533 0.1061 0.1381 -0.2265 0.3246 0.0851 0.4217 -0.9578 22 N1 2py -0.4841 -0.9188 -0.1741 0.1782 0.2326 -0.2070 0.8272 -0.3842 -0.7075 1.5783 23 N1 2pz -0.3228 -0.6141 -0.1175 0.0910 0.1088 -0.1560 0.2485 0.0170 0.3767 -0.7697 24 N1 2pz -0.3843 -0.7370 -0.1710 0.1525 0.1931 -0.2801 0.7978 -0.2469 -0.4834 1.3761 25 N2 2py 0.0038 0.0054 -0.0066 0.0056 -0.0027 -0.0266 -0.0067 -0.0520 0.0173 -0.0066 26 N2 2py -0.0636 -0.1162 0.0009 0.0222 0.0276 0.0419 0.0772 -0.0059 -0.0298 0.0275 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0113 0.0192 0.0052 -0.0857 0.0098 0.0030 0.0000 0.0132 -0.0022 -0.0176 2 FE 2py -0.1401 0.2221 0.0520 -1.1208 0.1242 0.1282 -0.0030 -0.3550 -0.0670 0.2095 3 FE 2py 0.1910 -0.3290 -0.0836 1.6421 -0.3268 -0.2400 0.0072 0.6747 0.1804 -0.4848 4 FE 2py -0.3363 0.8069 0.3063 -3.5241 2.8281 1.0127 -0.0489 -3.0747 -1.2000 2.8649 5 FE 2py 0.0198 0.0489 0.0662 -0.4789 -0.0614 0.3603 -0.0110 -1.7384 0.2844 0.9738 6 FE 3d2- -0.0001 0.0215 0.0193 -0.1484 -0.0281 0.1654 0.0004 0.0995 -0.0844 -0.0718 7 FE 3d2- 0.0079 -0.0795 -0.0660 0.5318 0.0197 -0.6445 -0.0002 -0.4429 0.4678 0.3524 8 FE 3d2- 0.0552 -0.0958 0.0189 0.1239 -1.0036 2.5622 0.0107 0.9647 -2.2513 -3.7164 9 FE 3d1- -0.0015 0.0274 -0.0082 -0.1715 0.0286 -0.1750 0.0005 0.0988 0.0253 0.0480 10 FE 3d1- 0.0198 -0.1188 0.0067 0.6874 -0.2178 0.6915 -0.0008 -0.4795 -0.0923 -0.3582 11 FE 3d1- 0.2605 -0.2806 -0.1740 0.2456 -2.4336 -3.5001 0.0445 1.9781 3.5280 0.5243 12 FE 4f3- 1.0389 0.9418 0.1258 0.1081 0.0040 0.0017 0.0522 0.0005 -0.0040 0.0013 13 FE 4f2- 0.8721 -0.9976 0.4123 -0.2017 0.1586 -0.0043 -0.0007 0.0161 -0.0626 0.0609 14 FE 4f1- 0.3584 -0.2024 -1.3431 -0.1245 0.0759 0.0561 -0.0007 -0.0153 -0.0328 0.0259 15 O23 2pz 0.0446 -0.0775 -0.0406 0.2150 -0.5447 0.0461 0.0051 -0.3468 0.2946 -0.2770 16 O23 2pz -0.1728 0.3322 0.1245 -1.1256 1.8706 -0.0042 -0.0193 0.8046 -1.1322 1.2236 17 O23 2pz 0.1186 0.1258 0.0946 -1.6277 -0.7036 -1.4844 -0.0082 -3.9287 3.3546 2.2645 18 N1 1s -0.0026 0.0001 -0.0005 0.0406 0.0027 -0.0158 0.0022 0.1234 0.0601 -0.1149 19 N1 2px 0.0057 0.0064 0.0093 -0.0899 -0.3744 0.4872 -0.9841 0.3427 0.3022 0.6152 20 N1 2px 0.0483 0.0879 0.0076 -0.1832 0.2280 -0.7432 -0.9476 0.2381 0.9301 1.5577 21 N1 2py -0.0148 0.0294 0.0177 -0.2452 0.2349 0.1497 0.5623 0.2229 0.8107 -0.4331 22 N1 2py -0.0552 0.0501 0.0182 -0.1671 0.9491 0.1602 0.5324 -0.5808 0.3970 0.2283 23 N1 2pz 0.0048 0.0054 0.0059 -0.1509 -0.5857 -0.6514 0.0141 -0.2477 -0.9911 -0.0525 24 N1 2pz -0.0781 0.1511 0.0335 -0.4841 0.5988 0.8368 -0.0050 -0.4940 -2.0094 -0.4119 25 N2 2py -0.0043 0.0157 0.0017 -0.0437 0.4205 -0.3534 -0.5765 -0.1793 0.1318 -0.7424 26 N2 2py 0.0178 0.0233 0.0122 0.0845 0.2485 0.7142 -0.5545 -0.4921 -0.6063 -1.2400 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0002 -0.0209 0.0524 -0.1998 1.7483 0.1524 2 FE 2py 0.0000 0.0255 0.0064 -0.0615 1.2122 0.1127 3 FE 2py -0.0009 -0.0985 0.0518 -0.1114 -0.7450 -0.0846 4 FE 2py 0.0064 0.9815 -0.3048 0.9523 0.9182 0.3781 5 FE 2py 0.0209 -0.6234 -0.7113 0.4425 -0.2059 5.9234 6 FE 3d2- 0.0002 -0.0187 0.0003 0.0121 -0.0015 0.0076 7 FE 3d2- -0.0018 0.0979 -0.0370 -0.0929 0.0055 -0.0375 8 FE 3d2- -0.0001 -0.4942 2.5647 0.3047 -0.1915 -1.0570 9 FE 3d1- 0.0003 -0.0247 -0.0102 0.0035 0.0039 -0.0022 10 FE 3d1- -0.0023 0.1200 0.1327 -0.0299 -0.0258 -0.0009 11 FE 3d1- -0.0050 -1.0707 -1.8902 -1.4752 -0.3401 -1.2602 12 FE 4f3- -0.0443 0.0007 0.0010 0.0020 -0.0013 -0.0020 13 FE 4f2- -0.0004 0.0180 0.0118 0.0073 0.0047 -0.0126 14 FE 4f1- -0.0003 0.0171 -0.0178 -0.0042 0.0052 -0.0041 15 O23 2pz -0.0022 -0.0375 0.0606 -0.0729 -0.0092 0.0090 16 O23 2pz 0.0074 0.2308 -0.3390 0.5288 0.1860 -0.0655 17 O23 2pz -0.0012 0.1586 -1.2167 -1.5337 0.0695 2.5317 18 N1 1s -0.0222 2.0098 0.1609 0.2712 0.0015 0.5128 19 N1 2px -1.0910 0.0950 0.7236 0.0326 -0.0046 0.0568 20 N1 2px 1.5281 0.0913 -2.1465 -0.1648 0.1338 -0.3982 21 N1 2py 0.6268 0.0659 -0.0027 0.7866 0.0803 0.1755 22 N1 2py -0.8878 0.4371 0.1768 -1.7259 -0.0809 -1.1078 23 N1 2pz -0.0016 0.3898 -0.6084 -0.8051 -0.0646 0.1424 24 N1 2pz 0.0017 -0.0469 1.8022 2.1304 0.3765 -0.9609 25 N2 2py -0.6315 -0.0684 -0.6278 0.3631 0.0433 0.0417 26 N2 2py 0.8809 0.1705 1.9469 -0.7170 -0.1548 -0.2156 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4911 0.4809 0.9669 1.8242 3.6477 0.1252 0.0627 2px 4.2629 0.0000 0.0000 1.5244 3.6481 1.1563 2.4033 2pz 4.7724 0.0000 0.0000 1.6563 3.3105 2.4479 1.2214 3d0 2.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.7639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.7165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2722 0.0000 0.0000 1.9160 3.2452 3.5855 -0.0339 3d2- 2.1480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8115 0.4809 0.9669 6.9209 13.8515 7.3149 3.6535 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01412297 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01298913 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.70425764 0.00000000 0.00000000 -214.77739549 0.00000000 -453.02922961 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.65812864 0.00000000 0.00000000 -30.73962391 0.00000000 3.76856875 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.19905491 0.00000000 0.00000000 119.08934814 0.00000000 -238.28840305 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.17260106 0.00000000 0.00000000 -17.29484396 0.00000000 34.46744502 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00007587 0.00011952 -0.00019284 0.00017642 0.00002722 VJTIP -0.00000651 0.00000674 -0.00000402 0.00000481 0.00000103 VJTIM -0.00133952 0.00134134 -0.00132500 0.00132481 0.00000163 ATVX 0.00012836 -0.00014604 0.00015008 -0.00015586 -0.00002346 AIVX -0.00012885 0.00013567 -0.00011643 0.00011309 0.00000347 VJAIP 0.00000349 -0.00001041 -0.00000115 0.00000630 -0.00000176 VJAIM 0.00000441 -0.00000874 0.00000015 0.00000523 0.00000105 BVATP -0.00010727 0.00010799 -0.00010822 0.00010915 0.00000166 BVATM 0.00023822 -0.00023797 0.00023867 -0.00023847 0.00000045 BJATP -0.00000619 0.00000885 0.00000659 -0.00000715 0.00000210 BJATM -0.00000771 0.00000920 0.00000704 -0.00000812 0.00000041 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00129744 0.00132614 -0.00134512 0.00133021 0.00001379 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 3439.07 6833.55 Properties 180.63 267.12 Gradients 148.55 166.32 Total time 9314.6017815.26 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.87930010 0.00001379 -0.00000150 -0.85458734 1 2 1 -0.87930010 0.00001379 2 -0.00000150 -0.85458734 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.87930010 2 0.00000615 -0.85458734 Energies and eigenvectors: -304.87930011 -304.85458734 0.99999997 0.00024875 -0.00024875 0.99999997 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 222 22 u00 00 0.057722 0.003332 3 222 22 00u 00 0.101540 0.010310 12 222 20 u00 20 0.061813 0.003821 14 222 20 00u 20 0.109270 0.011940 37 222 ud 00u du -0.054931 0.003017 40 222 ud 00u ud -0.087975 0.007740 61 222 02 u00 02 0.056098 0.003147 63 222 02 00u 02 0.098638 0.009729 65 220 22 u20 00 0.056848 0.003232 68 220 22 02u 00 -0.100125 0.010025 87 2ud 22 udu 00 -0.092907 0.008632 126 202 22 20u 00 -0.095296 0.009081 130 202 22 u02 00 0.054431 0.002963 188 22u 2d 0ud u0 -0.050882 0.002589 190 22u 2d uu0 d0 -0.051602 0.002663 192 22u 2d 0uu d0 0.091345 0.008344 211 2u2 2d u0u d0 0.102761 0.010560 257 22u d2 0ud 0u 0.051357 0.002638 262 22u d2 0uu 0d -0.085097 0.007241 281 2u2 d2 u0u 0d -0.095922 0.009201 330 2uu 22 ddu 00 -0.060023 0.003603 408 22u 2u 0du d0 0.053401 0.002852 592 222 00 u00 22 0.060029 0.003603 594 222 00 00u 22 0.106077 0.011252 599 220 20 u20 20 0.060876 0.003706 602 220 20 02u 20 -0.107669 0.011593 640 2ud 20 udu 20 -0.099848 0.009970 717 202 20 20u 20 -0.102427 0.010491 721 202 20 u02 20 0.058421 0.003413 760 ud2 20 u02 20 0.050780 0.002579 844 220 ud 02u du 0.054071 0.002924 852 220 ud 02u ud 0.086782 0.007531 882 2ud ud udu du 0.050151 0.002515 890 2ud ud udu ud 0.080511 0.006482 959 202 ud 20u du 0.051451 0.002647 967 202 ud 20u ud 0.082574 0.006818 1090 2uu dd uuu dd 0.099244 0.009849 1209 220 02 u20 02 0.055250 0.003053 1212 220 02 02u 02 -0.097292 0.009466 1250 2ud 02 udu 02 -0.090296 0.008153 1327 202 02 20u 02 -0.092611 0.008577 1331 202 02 u02 02 0.052857 0.002794 1414 200 22 22u 00 0.105355 0.011100 1416 200 22 u22 00 0.060549 0.003666 1532 u0d 22 2u2 00 0.054458 0.002966 1667 22u d0 0ud 2u -0.055176 0.003044 1672 22u d0 uu0 2d -0.051663 0.002669 1674 22u d0 0uu 2d 0.091544 0.008380 1709 2u2 d0 u0u 2d 0.103060 0.010621 1789 22u 0d uu0 d2 0.050127 0.002513 1791 22u 0d 0uu d2 -0.088724 0.007872 1826 2u2 0d u0u d2 -0.099817 0.009964 1871 2u0 2d u2u d0 -0.107230 0.011498 1937 20u 2d 2ud u0 0.050814 0.002582 1942 20u 2d 2uu d0 -0.090591 0.008207 1944 20u 2d uu2 d0 0.051845 0.002688 2083 u02 2d 202 u0 0.052049 0.002709 2174 2u0 d2 u2u 0d 0.100151 0.010030 2234 20u d2 2ud 0u -0.051201 0.002622 2245 20u d2 2uu 0d 0.084469 0.007135 2380 u02 d2 202 0u -0.053839 0.002899 2445 2uu 20 ddu 20 -0.064548 0.004166 3246 2uu 02 ddu 02 -0.058316 0.003401 3543 22u u0 0du 2d 0.053653 0.002879 3699 22u 0u 0du d2 -0.051881 0.002692 3804 2u0 2u d2u d0 -0.051480 0.002650 3899 20u 2u 2du d0 -0.053111 0.002821 4676 220 00 u20 22 0.059122 0.003495 4679 220 00 02u 22 -0.104555 0.010932 4698 2ud 00 udu 22 -0.096976 0.009404 4737 202 00 20u 22 -0.099472 0.009895 4741 202 00 u02 22 0.056693 0.003214 4783 200 20 22u 20 0.113194 0.012813 4785 200 20 u22 20 0.064957 0.004219 4805 ud0 20 u22 20 0.053055 0.002815 4844 u0d 20 2u2 20 0.058889 0.003468 4906 200 ud 22u du -0.056812 0.003228 4909 200 ud 22u ud -0.091316 0.008339 4911 200 ud u22 ud -0.052399 0.002746 5047 u0u dd 2u2 du 0.050531 0.002553 5092 200 02 22u 02 0.102395 0.010485 5094 200 02 u22 02 0.058807 0.003458 5153 u0d 02 2u2 02 0.052781 0.002786 5232 2u0 d0 u2u 2d -0.107552 0.011567 5266 20u d0 2ud 2u 0.054937 0.003018 5271 20u d0 2uu 2d -0.090782 0.008241 5273 20u d0 uu2 2d 0.051870 0.002690 5348 u02 d0 202 2u 0.058084 0.003374 5401 2u0 0d u2u d2 0.104174 0.010852 5440 20u 0d 2uu d2 0.088013 0.007746 5442 20u 0d uu2 d2 -0.050331 0.002533 5517 u02 0d 202 u2 -0.050425 0.002543 5543 u00 2d 222 u0 0.057871 0.003349 5604 u00 d2 222 0u -0.059746 0.003570 5743 2uu 00 ddu 22 -0.062671 0.003928 5879 200 uu 22u dd -0.051404 0.002642 6237 2u0 u0 d2u 2d -0.051940 0.002698 6288 20u u0 2du 2d -0.053399 0.002851 6483 2u0 0u d2u d2 0.050005 0.002500 6534 20u 0u 2du d2 0.051614 0.002664 6854 200 00 22u 22 0.109940 0.012087 6856 200 00 u22 22 0.063044 0.003975 6859 ud0 00 u22 22 0.051421 0.002644 6864 u0d 00 2u2 22 0.057054 0.003255 6881 u00 d0 222 2u 0.064408 0.004148 6888 u00 0d 222 u2 -0.056082 0.003145 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 222 22 0u0 00 0.124114 0.015404 13 222 20 0u0 20 0.134281 0.018031 36 222 ud 0u0 du -0.065569 0.004299 39 222 ud 0u0 ud -0.108229 0.011714 62 222 02 0u0 02 0.119621 0.014309 85 2ud 22 u20 00 -0.074876 0.005606 108 u2d 22 02u 00 -0.071153 0.005063 124 202 22 2u0 00 -0.088654 0.007860 129 202 22 uud 00 0.065424 0.004280 144 ud2 22 2u0 00 0.059159 0.003500 151 ud2 22 0u2 00 0.060673 0.003681 171 022 22 0u2 00 0.061738 0.003812 186 22u 2d 020 u0 -0.090341 0.008161 210 2u2 2d uu0 d0 0.097087 0.009426 212 2u2 2d 0uu d0 0.057084 0.003259 232 u22 2d 0uu d0 0.081065 0.006571 255 22u d2 020 0u 0.088391 0.007813 280 2u2 d2 uu0 0d -0.090679 0.008223 282 2u2 d2 0uu 0d -0.053095 0.002819 302 u22 d2 0uu 0d -0.076942 0.005920 323 222 uu 0u0 dd -0.060417 0.003650 406 22u 2u 020 d0 0.056926 0.003241 430 2u2 2u du0 d0 0.053982 0.002914 520 2u2 u2 du0 0d -0.050589 0.002559 593 222 00 0u0 22 0.129357 0.016733 638 2ud 20 u20 20 -0.080942 0.006552 680 u2d 20 02u 20 -0.075963 0.005770 715 202 20 2u0 20 -0.095961 0.009209 720 202 20 uud 20 0.070719 0.005001 754 ud2 20 2u0 20 0.063833 0.004075 761 ud2 20 0u2 20 0.065300 0.004264 800 022 20 0u2 20 0.066078 0.004366 888 2ud ud u20 ud 0.065455 0.004284 930 u2d ud 02u ud 0.062059 0.003851 965 202 ud 2u0 ud 0.077354 0.005984 970 202 ud uud ud -0.057103 0.003261 1004 ud2 ud 2u0 ud -0.051438 0.002646 1011 ud2 ud 0u2 ud -0.052640 0.002771 1050 022 ud 0u2 ud -0.053322 0.002843 1075 2uu dd u20 du 0.069335 0.004807 1117 u2u dd 02u du 0.051050 0.002606 1168 uu2 dd uuu dd -0.087148 0.007595 1248 2ud 02 u20 02 -0.072196 0.005212 1290 u2d 02 02u 02 -0.069008 0.004762 1325 202 02 2u0 02 -0.085430 0.007298 1330 202 02 uud 02 0.063026 0.003972 1364 ud2 02 2u0 02 0.057067 0.003257 1371 ud2 02 0u2 02 0.058458 0.003417 1410 022 02 0u2 02 0.059585 0.003550 1531 u0d 22 22u 00 -0.071887 0.005168 1610 002 22 2u2 00 -0.079808 0.006369 1665 22u d0 020 2u -0.095471 0.009115 1700 2u2 d0 ud0 2u -0.052818 0.002790 1708 2u2 d0 uu0 2d 0.098113 0.009626 1710 2u2 d0 0uu 2d 0.057416 0.003297 1746 u22 d0 0uu 2d 0.082598 0.006822 1785 22u 0d 020 u2 0.087035 0.007575 1825 2u2 0d uu0 d2 -0.093573 0.008756 1827 2u2 0d 0uu d2 -0.054950 0.003019 1863 u22 0d 0uu d2 -0.078337 0.006137 1936 20u 2d 220 u0 0.068442 0.004684 1938 20u 2d u2d u0 0.057578 0.003315 2051 uud 2d u2u d0 0.080249 0.006440 2086 u02 2d 2uu d0 0.077898 0.006068 2124 0u2 2d uu2 d0 -0.064861 0.004207 2233 20u d2 220 0u -0.066837 0.004467 2235 20u d2 u2d 0u -0.056408 0.003182 2354 uud d2 u2u 0d -0.076051 0.005784 2389 u02 d2 2uu 0d -0.073823 0.005450 2427 0u2 d2 uu2 0d 0.060590 0.003671 3541 22u u0 020 2d 0.052483 0.002754 3587 2u2 u0 du0 2d 0.054738 0.002996 3697 22u 0u 020 d2 -0.054994 0.003024 3743 2u2 0u du0 d2 -0.052025 0.002707 4696 2ud 00 u20 22 -0.078013 0.006086 4719 u2d 00 02u 22 -0.073623 0.005420 4735 202 00 2u0 22 -0.092431 0.008543 4740 202 00 uud 22 0.068097 0.004637 4755 ud2 00 2u0 22 0.061554 0.003789 4762 ud2 00 0u2 22 0.062893 0.003955 4782 022 00 0u2 22 0.063753 0.004064 4843 u0d 20 22u 20 -0.076832 0.005903 4865 0ud 20 u22 20 -0.053439 0.002856 4884 002 20 2u2 20 -0.085509 0.007312 4969 u0d ud 22u ud 0.062657 0.003926 5010 002 ud 2u2 ud 0.068958 0.004755 5046 u0u dd 22u du 0.052376 0.002743 5152 u0d 02 22u 02 -0.069694 0.004857 5193 002 02 2u2 02 -0.076996 0.005928 5265 20u d0 220 2u 0.072232 0.005217 5267 20u d0 u2d 2u 0.060896 0.003708 5332 uud d0 u2u 2d 0.081403 0.006626 5351 u02 d0 2uu 2d 0.079312 0.006290 5373 0u2 d0 uu2 2d -0.064887 0.004210 5434 20u 0d 220 u2 -0.065927 0.004346 5436 20u 0d u2d u2 -0.055423 0.003072 5501 uud 0d u2u d2 -0.077687 0.006035 5520 u02 0d 2uu d2 -0.075256 0.005664 5542 0u2 0d uu2 d2 0.062599 0.003919 5583 00u 2d 222 u0 -0.060818 0.003699 5644 00u d2 222 0u 0.060616 0.003674 6863 u0d 00 22u 22 -0.074438 0.005541 6868 0ud 00 u22 22 -0.051567 0.002659 6870 002 00 2u2 22 -0.082473 0.006802 6885 00u d0 222 2u -0.064794 0.004198 6892 00u 0d 222 u2 0.058654 0.003440 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 216.88 14.00 759.06 6.00 325.31 11 JOBMIX 378.89 0.00 0.00 32.00 352.82 15 JOBIPH 378.89 36.00 628.58 0.00 0.00 16 MOLONE 762.45 12.00 592.06 51.00 1704.34 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 6085.00 1557520.84 0.00 0.00 50 LUSCR1 151794.52 21129.0011983353.55 10236.00 5577795.06 60 LUSCR2 15009.02 6784.00 407971.00 252.00 12534.34 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 54974.85 22288.00 296525.47 17568.00 219960.16 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 56405.0014249303.27 28177.00 5814512.63 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 76 603.08 0.06 TR2NSB 76 173.50 0.02 SIGMA1 36578 142.46 0.02 DENS4 2 140.82 0.02 CNTRCT 1548 699.17 0.08 SBDIAG 2 2540.29 0.27 PCG 2 371.00 0.04 RESDIA 20 112.48 0.01 SIGMA 22 3805.43 0.41 DIADNS 104 188.78 0.02 TRDNS2O 2 98.32 0.01 MKTG3 2 251.97 0.03 - - - - - - - - - - - - - - - - - - - - - - - - Total 9314.70 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Tue Feb 4 12:52:18 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Tue Feb 4 12:52:18 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fer/C2V/12-/molcas Retour dans le repertoire de depart Debut de creation de variables Project=32+ Taches=automolcas CurrDir=/home/yannick/calculs/C2V/32/32+ WorkDir=/work1/yannick/Fer/C2V/32+/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fer/C2V/32+/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/32+/molcas/32+.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBIPH /work1/yannick/Fer/C2V/32+/molcas/32+.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/32+/molcas/32+.JobMix Existing link JOBOLD 32+.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/32+/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/32+/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/32+/molcas/purge.tmp009 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/32+/molcas/32+.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fer/C2V/32+/molcas/32+.returncode --- Start Module: automolcas at Tue Feb 4 10:52:47 CET 2003 Input File: /home/yannick/calculs/C2V/32/32+/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/32+/molcas/32+.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBIPH /work1/yannick/Fer/C2V/32+/molcas/32+.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/32+/molcas/32+.JobMix Existing link JOBOLD 32+.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/32+/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/32+/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/32+/molcas/purge.tmp009 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/32+/molcas/32+.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fer/C2V/32+/molcas/32+.OneInt Making symbolic link RELAX /work1/yannick/Fer/C2V/32+/molcas/32+.Relax Making symbolic link ONEREL /work1/yannick/Fer/C2V/32+/molcas/32+.OneRel Making symbolic link COMREL /work1/yannick/Fer/C2V/32+/molcas/32+.ComRel Making symbolic link BASINT /work1/yannick/Fer/C2V/32+/molcas/32+.BasInt Making symbolic link SYMINFO /work1/yannick/Fer/C2V/32+/molcas/32+.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fer/C2V/32+/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fer/C2V/32+/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fer/C2V/32+/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fer/C2V/32+/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fer/C2V/32+/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fer/C2V/32+/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fer/C2V/32+/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fer/C2V/32+/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fer/C2V/32+/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fer/C2V/32+/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fer/C2V/32+/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fer/C2V/32+/molcas/purge.AMFI_INT Making symbolic link returncode /work1/yannick/Fer/C2V/32+/molcas/32+.returncode --- Start Module: seward at Tue Feb 4 10:52:47 CET 2003 Input File: yannick.temp_interpret.11804 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 10:52:48 SEWARD has 33554432 double precision words available. The SQUARE option is obsolete and is ignored! Basis Set 1 Label: Fe.ECP.Dolg..6s5p3d1f.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg..2s3p.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Reflection in the xy-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for C2v E s(xz) s(xy) C2(x) a1 1 1 1 1 x b1 1 -1 1 -1 y, xy, Rz b2 1 1 -1 -1 z, xz, Ry a2 1 -1 -1 1 yz, Rx, I Basis set label:FE.ECP.DOLG..6S5P3D1F.. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE 0.0000000000 0.0000000000 2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H2 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG..2S3P.. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N1 1.6880922256 2.9237840495 4.7999040110 N2 -3.3761844512 0.0000000000 4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H2 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H2 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N1 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N1 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N1 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 12 N1 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 13 N2 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 14 N2 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H2 5.444795 5.444795 8.487148 0.000000 5 H2 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N1 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N1 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N1 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 12 N1 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 13 N2 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 14 N2 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 5.152149 0.000000 9 N1 7.960609 5.765740 0.000000 10 N1 5.765740 7.960609 5.847568 0.000000 11 N1 7.960609 5.765740 9.599808 11.240568 0.000000 12 N1 5.765740 7.960609 11.240568 9.599808 5.847568 0.000000 13 N2 5.765651 5.765651 5.847684 5.847684 11.240628 11.240628 14 N2 5.765651 5.765651 11.240628 11.240628 5.847684 5.847684 13 N2 14 N2 13 N2 0.000000 14 N2 9.599808 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H2 2.881262 2.881262 4.491206 0.000000 5 H2 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N1 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N1 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N1 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 12 N1 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 13 N2 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 14 N2 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 2.726400 0.000000 9 N1 4.212573 3.051098 0.000000 10 N1 3.051098 4.212573 3.094400 0.000000 11 N1 4.212573 3.051098 5.080000 5.948253 0.000000 12 N1 3.051098 4.212573 5.948253 5.080000 3.094400 0.000000 13 N2 3.051051 3.051051 3.094461 3.094461 5.948285 5.948285 14 N2 3.051051 3.051051 5.948285 5.948285 3.094461 3.094461 13 N2 14 N2 13 N2 0.000000 14 N2 5.080000 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG..6S5P3D1F.. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 23 0.544717800E+01 0.156285 0.000000 24 0.824547000E+00 0.904691 0.000000 25 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG..2S3P.. Type s No. Exponent Contraction Coefficients 29 0.471055180E+02 -0.014408 0.000000 30 0.591134600E+01 0.129568 0.000000 31 0.976483000E+00 -0.563118 0.000000 32 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 33 0.166922190E+02 0.044856 0.000000 0.000000 34 0.390070200E+01 0.222613 0.000000 0.000000 35 0.107825300E+01 0.500188 0.000000 0.000000 36 0.284189000E+00 0.000000 1.000000 0.000000 37 0.702000000E-01 0.000000 0.000000 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 47 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 48 0.137602130E+01 1.000000 0.000000 49 0.134635500E+00 0.000000 1.000000 Number of primitives 240 Number of basis functions 167 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a1 Basis function(s) of irrep: x Basis Label Type Center Phase 1 FE 1s 1 1 2 1 2 FE 1s 1 1 2 1 3 FE 1s 1 1 2 1 4 FE 1s 1 1 2 1 5 FE 1s 1 1 2 1 6 FE 1s 1 1 2 1 7 FE 2px 1 1 2 1 8 FE 2px 1 1 2 1 9 FE 2px 1 1 2 1 10 FE 2px 1 1 2 1 11 FE 2px 1 1 2 1 12 FE 2pz 1 1 2 -1 13 FE 2pz 1 1 2 -1 14 FE 2pz 1 1 2 -1 15 FE 2pz 1 1 2 -1 16 FE 2pz 1 1 2 -1 17 FE 3d0 1 1 2 1 18 FE 3d0 1 1 2 1 19 FE 3d0 1 1 2 1 20 FE 3d1+ 1 1 2 -1 21 FE 3d1+ 1 1 2 -1 22 FE 3d1+ 1 1 2 -1 23 FE 3d2+ 1 1 2 1 24 FE 3d2+ 1 1 2 1 25 FE 3d2+ 1 1 2 1 26 FE 4f0 1 1 2 -1 27 FE 4f1+ 1 1 2 1 28 FE 4f2+ 1 1 2 -1 29 FE 4f3+ 1 1 2 1 30 H1 1s 3 1 31 H1 1s 3 1 32 H2 1s 4 1 5 1 33 H2 1s 4 1 5 1 34 O1 1s 6 1 35 O1 1s 6 1 36 O1 2px 6 1 37 O1 2px 6 1 38 O1 2px 6 1 39 O23 1s 7 1 8 1 40 O23 1s 7 1 8 1 41 O23 2px 7 1 8 1 42 O23 2px 7 1 8 1 43 O23 2px 7 1 8 1 44 O23 2py 7 1 8 -1 45 O23 2py 7 1 8 -1 46 O23 2py 7 1 8 -1 47 N1 1s 9 1 10 1 11 1 12 1 48 N1 2px 9 1 10 1 11 1 12 1 49 N1 2px 9 1 10 1 11 1 12 1 50 N1 2py 9 1 10 -1 11 1 12 -1 51 N1 2py 9 1 10 -1 11 1 12 -1 52 N1 2pz 9 1 10 1 11 -1 12 -1 53 N1 2pz 9 1 10 1 11 -1 12 -1 54 N2 1s 13 1 14 1 55 N2 2px 13 1 14 1 56 N2 2px 13 1 14 1 57 N2 2pz 13 1 14 -1 58 N2 2pz 13 1 14 -1 Irreducible representation : b1 Basis function(s) of irrep: y, xy, Rz Basis Label Type Center Phase 59 FE 2py 1 1 2 1 60 FE 2py 1 1 2 1 61 FE 2py 1 1 2 1 62 FE 2py 1 1 2 1 63 FE 2py 1 1 2 1 64 FE 3d2- 1 1 2 1 65 FE 3d2- 1 1 2 1 66 FE 3d2- 1 1 2 1 67 FE 3d1- 1 1 2 -1 68 FE 3d1- 1 1 2 -1 69 FE 3d1- 1 1 2 -1 70 FE 4f3- 1 1 2 1 71 FE 4f2- 1 1 2 -1 72 FE 4f1- 1 1 2 1 73 H2 1s 4 1 5 -1 74 H2 1s 4 1 5 -1 75 O1 2py 6 1 76 O1 2py 6 1 77 O1 2py 6 1 78 O23 1s 7 1 8 -1 79 O23 1s 7 1 8 -1 80 O23 2px 7 1 8 -1 81 O23 2px 7 1 8 -1 82 O23 2px 7 1 8 -1 83 O23 2py 7 1 8 1 84 O23 2py 7 1 8 1 85 O23 2py 7 1 8 1 86 N1 1s 9 1 10 -1 11 1 12 -1 87 N1 2px 9 1 10 -1 11 1 12 -1 88 N1 2px 9 1 10 -1 11 1 12 -1 89 N1 2py 9 1 10 1 11 1 12 1 90 N1 2py 9 1 10 1 11 1 12 1 91 N1 2pz 9 1 10 -1 11 -1 12 1 92 N1 2pz 9 1 10 -1 11 -1 12 1 93 N2 2py 13 1 14 1 94 N2 2py 13 1 14 1 Irreducible representation : b2 Basis function(s) of irrep: z, xz, Ry Basis Label Type Center Phase 95 FE 1s 1 1 2 -1 96 FE 1s 1 1 2 -1 97 FE 1s 1 1 2 -1 98 FE 1s 1 1 2 -1 99 FE 1s 1 1 2 -1 100 FE 1s 1 1 2 -1 101 FE 2px 1 1 2 -1 102 FE 2px 1 1 2 -1 103 FE 2px 1 1 2 -1 104 FE 2px 1 1 2 -1 105 FE 2px 1 1 2 -1 106 FE 2pz 1 1 2 1 107 FE 2pz 1 1 2 1 108 FE 2pz 1 1 2 1 109 FE 2pz 1 1 2 1 110 FE 2pz 1 1 2 1 111 FE 3d0 1 1 2 -1 112 FE 3d0 1 1 2 -1 113 FE 3d0 1 1 2 -1 114 FE 3d1+ 1 1 2 1 115 FE 3d1+ 1 1 2 1 116 FE 3d1+ 1 1 2 1 117 FE 3d2+ 1 1 2 -1 118 FE 3d2+ 1 1 2 -1 119 FE 3d2+ 1 1 2 -1 120 FE 4f0 1 1 2 1 121 FE 4f1+ 1 1 2 -1 122 FE 4f2+ 1 1 2 1 123 FE 4f3+ 1 1 2 -1 124 O1 2pz 6 1 125 O1 2pz 6 1 126 O1 2pz 6 1 127 O23 2pz 7 1 8 1 128 O23 2pz 7 1 8 1 129 O23 2pz 7 1 8 1 130 N1 1s 9 1 10 1 11 -1 12 -1 131 N1 2px 9 1 10 1 11 -1 12 -1 132 N1 2px 9 1 10 1 11 -1 12 -1 133 N1 2py 9 1 10 -1 11 -1 12 1 134 N1 2py 9 1 10 -1 11 -1 12 1 135 N1 2pz 9 1 10 1 11 1 12 1 136 N1 2pz 9 1 10 1 11 1 12 1 137 N2 1s 13 1 14 -1 138 N2 2px 13 1 14 -1 139 N2 2px 13 1 14 -1 140 N2 2pz 13 1 14 1 141 N2 2pz 13 1 14 1 Irreducible representation : a2 Basis function(s) of irrep: yz, Rx, I Basis Label Type Center Phase 142 FE 2py 1 1 2 -1 143 FE 2py 1 1 2 -1 144 FE 2py 1 1 2 -1 145 FE 2py 1 1 2 -1 146 FE 2py 1 1 2 -1 147 FE 3d2- 1 1 2 -1 148 FE 3d2- 1 1 2 -1 149 FE 3d2- 1 1 2 -1 150 FE 3d1- 1 1 2 1 151 FE 3d1- 1 1 2 1 152 FE 3d1- 1 1 2 1 153 FE 4f3- 1 1 2 -1 154 FE 4f2- 1 1 2 1 155 FE 4f1- 1 1 2 -1 156 O23 2pz 7 1 8 -1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 N1 1s 9 1 10 -1 11 -1 12 1 160 N1 2px 9 1 10 -1 11 -1 12 1 161 N1 2px 9 1 10 -1 11 -1 12 1 162 N1 2py 9 1 10 1 11 -1 12 -1 163 N1 2py 9 1 10 1 11 -1 12 -1 164 N1 2pz 9 1 10 -1 11 1 12 -1 165 N1 2pz 9 1 10 -1 11 1 12 -1 166 N2 2py 13 1 14 -1 167 N2 2py 13 1 14 -1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 116736 Words(Real*8) in the first phase (= 19 bins). SEWARD will use a sorting area of 7431076 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 36769435 Number of nonzero integrals = 37777606 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 49.32 0.04 ONEEL_ 11 60.53 0.05 M1INT 159 0.09 0.00 DRV2EL 1 928.06 0.75 SORT2 1 189.96 0.15 - - - - - - - - - - - - - - - - - - - - - - - - Total 1231.63 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 630.44 30.00 444.94 42.00 1554.44 3 COMFILE 2842.51 56.00 2.95 52.00 2892.95 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 446736.84 4619.00 1182464.00 60103.00 1626371.38 50 TEMP01 111680.00 1745.00 111680.00 57225.00 222640.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 6480.00 1295333.91 117424.00 1853459.63 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 928.05 k2 2.18 Seward 1231.63 Communication 0.00 Elapsed times: 1 k4 1403.41 k2 4.70 Seward 2672.93 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 5565. AO_ShlQ 26846. AO_ShlQ_Proc 24849. AO_ShlQ_Skip 1997. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 14028 83465192 DAB_EGP REAL 48 14028 83479228 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Tue Feb 4 10:57:15 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/32+/molcas/32+.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBIPH /work1/yannick/Fer/C2V/32+/molcas/32+.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/32+/molcas/32+.JobMix Existing link JOBOLD 32+.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/32+/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/32+/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/32+/molcas/purge.tmp009 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/32+/molcas/32+.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/32+/molcas/32+.OneInt Making symbolic link RELAX /work1/yannick/Fer/C2V/32+/molcas/32+.Relax Making symbolic link EXTRACT /work1/yannick/Fer/C2V/32+/molcas/32+.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link VBWFN /work1/yannick/Fer/C2V/32+/molcas/32+.VbWfn Making symbolic link TRAINT /work1/yannick/Fer/C2V/32+/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fer/C2V/32+/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fer/C2V/32+/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fer/C2V/32+/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fer/C2V/32+/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fer/C2V/32+/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fer/C2V/32+/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fer/C2V/32+/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fer/C2V/32+/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fer/C2V/32+/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fer/C2V/32+/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fer/C2V/32+/molcas/32+.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fer/C2V/32+/molcas/32+.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fer/C2V/32+/molcas/32+.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fer/C2V/32+/molcas/32+.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fer/C2V/32+/molcas/32+.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fer/C2V/32+/molcas/32+.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fer/C2V/32+/molcas/32+.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fer/C2V/32+/molcas/32+.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fer/C2V/32+/molcas/32+.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fer/C2V/32+/molcas/32+.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fer/C2V/32+/molcas/32+.GV.off Making symbolic link GV1.off /work1/yannick/Fer/C2V/32+/molcas/32+.GV1.off Existing file returncode --- Start Module: rasscf at Tue Feb 4 10:57:17 CET 2003 Input File: yannick.temp_interpret.2899 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 10:57:17 grabit: MOLCASDISK is 1024 MBytes Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Tue Feb 4 10:53:01 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 1.5 State symmetry 3 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 4940 Number of determinants 6296 Number of root(s) required 3 Root chosen for geometry opt. 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 No convergence in the CI section: MAXJT will be increased to 54 1 52 15 0 -303.49220041 0.00E+00 3 52 1 -0.58E-01 -0.28E-01 0.83 0.00 SX NO 5.35 No convergence in the CI section: MAXJT will be increased to 56 2 54 7 0 -303.50231451 -0.10E-01 1 34 2 0.40E-01 0.58E-01 0.83 1.17 QN YES 2.73 No convergence in the CI section: MAXJT will be increased to 58 3 56 6 0 -303.50880903 -0.65E-02 3 52 1 0.33E-01 -0.45E-02 0.83 0.92 QN YES 2.87 4 47 5 0 -303.51089790 -0.21E-02 3 52 1 0.24E-01 0.11E-01 0.82 1.09 QN YES 2.54 5 39 5 0 -303.51152925 -0.63E-03 3 53 1 0.10E-01 0.36E-02 0.81 0.76 QN YES 2.20 6 23 5 0 -303.51169975 -0.17E-03 1 24 4 -0.46E-02 0.12E-02 0.82 1.08 QN YES 1.81 7 15 4 0 -303.51171926 -0.20E-04 1 24 4 -0.15E-02 0.11E-02 0.82 1.28 QN YES 1.62 8 55 4 0 -303.51172376 -0.45E-05 1 24 4 0.37E-03 0.25E-03 0.82 1.07 QN YES 2.70 9 20 4 0 -303.51172416 -0.41E-06 1 24 4 0.28E-03 0.15E-03 0.82 1.31 QN YES 1.73 No convergence in the CI section: MAXJT will be increased to 60 10 58 4 0 -303.51172430 -0.14E-06 3 52 1 -0.39E-04 0.27E-04 0.82 1.09 QN YES 2.95 11 7 3 0 -303.51172431 -0.12E-07 3 53 1 0.20E-04 0.12E-04 0.82 1.29 QN YES 1.23 No convergence in the CI section: MAXJT will be increased to 62 12 60 3 0 -303.51172432 -0.43E-08 1 24 4 -0.18E-04 0.38E-05 0.82 1.13 QN YES 2.92 13 16 3 0 -303.51172432 -0.63E-09 1 34 2 0.56E-05 0.28E-05 0.82 1.37 QN YES 1.62 Convergence after 13 iterations 14 31 3 0 -303.51172432 -0.22E-09 1 24 4 0.22E-05 0.28E-05 0.82 1.37 QN YES 1.96 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.525087 conf/sym 111 22 333 44 Coeff Weight 87 222 uu 00d uu 0.11275 0.01271 103 2uu 22 uud 00 0.12761 0.01628 129 u2u 22 0u2 00 0.09837 0.00968 152 uu2 22 u02 00 0.09086 0.00826 176 22u 2u 0ud u0 -0.13078 0.01710 201 2u2 2u u0d u0 -0.12010 0.01442 229 u22 2u 002 u0 0.09662 0.00934 266 22u u2 0ud 0u 0.12337 0.01522 291 2u2 u2 u0d 0u 0.11335 0.01285 319 u22 u2 002 0u -0.09012 0.00812 934 2uu 20 uud 20 0.13730 0.01885 988 u2u 20 0u2 20 0.10643 0.01133 1039 uu2 20 u02 20 0.09834 0.00967 1099 220 uu 02d uu -0.12478 0.01557 1149 2ud uu dud uu -0.07061 0.00499 1150 2ud uu udd uu -0.09377 0.00879 1205 u2d uu 0d2 uu 0.05225 0.00273 1252 202 uu 20d uu -0.11073 0.01226 1308 ud2 uu d02 uu 0.05461 0.00298 1429 2uu du uud ud -0.11425 0.01305 1483 u2u du 0u2 ud -0.08453 0.00715 1534 uu2 du u02 ud -0.07838 0.00614 1576 2uu ud uud du -0.11267 0.01269 1630 u2u ud 0u2 du -0.08190 0.00671 1681 uu2 ud u02 du -0.07582 0.00575 1751 2uu 02 uud 02 0.12398 0.01537 1805 u2u 02 0u2 02 0.09536 0.00909 1856 uu2 02 u02 02 0.08810 0.00776 1863 uu0 22 u22 00 0.10153 0.01031 1914 u0u 22 2u2 00 0.09650 0.00931 2045 22u u0 0ud 2u -0.13270 0.01761 2092 2u2 u0 u0d 2u -0.12189 0.01486 2142 u22 u0 002 2u 0.09753 0.00951 2204 22u 0u 0ud u2 0.12697 0.01612 2251 2u2 0u u0d u2 0.11667 0.01361 2301 u22 0u 002 u2 -0.09367 0.00877 2309 2u0 2u u2d u0 0.13299 0.01769 2361 u20 2u 022 u0 0.10790 0.01164 2404 20u 2u 2ud u0 0.12839 0.01648 2455 udu 2u du2 u0 0.05828 0.00340 2552 uud 2u ud2 u0 0.07982 0.00637 2598 u02 2u 202 u0 0.09478 0.00898 2700 uuu 2d uu2 d0 0.08948 0.00801 2753 2u0 u2 u2d 0u -0.12534 0.01571 2805 u20 u2 022 0u -0.10068 0.01014 2848 20u u2 2ud 0u -0.12117 0.01468 2899 udu u2 du2 0u -0.05529 0.00306 2996 uud u2 ud2 0u -0.07486 0.00560 3042 u02 u2 202 0u -0.08841 0.00782 3153 uuu d2 uu2 0d -0.08700 0.00757 3686 2uu 00 uud 22 0.13331 0.01777 3712 u2u 00 0u2 22 0.10313 0.01064 3735 uu2 00 u02 22 0.09532 0.00909 3739 uu0 20 u22 20 0.10982 0.01206 3762 u0u 20 2u2 20 0.10439 0.01090 3812 200 uu 22d uu 0.12255 0.01502 3838 ud0 uu d22 uu 0.06100 0.00372 3885 u0d uu 2d2 uu 0.05123 0.00262 3964 uu0 du u22 ud -0.08747 0.00765 3987 u0u du 2u2 ud -0.08293 0.00688 4033 uu0 ud u22 du -0.08470 0.00717 4056 u0u ud 2u2 du -0.08033 0.00645 4111 uu0 02 u22 02 0.09841 0.00968 4134 u0u 02 2u2 02 0.09357 0.00875 4175 2u0 u0 u2d 2u 0.13485 0.01818 4205 u20 u0 022 2u 0.10889 0.01186 4226 20u u0 2ud 2u 0.13030 0.01698 4255 udu u0 du2 2u 0.05983 0.00358 4308 uud u0 ud2 2u 0.08107 0.00657 4332 u02 u0 202 2u 0.09568 0.00915 4390 uuu d0 uu2 2d 0.09410 0.00886 4421 2u0 0u u2d u2 -0.12909 0.01666 4451 u20 0u 022 u2 -0.10456 0.01093 4472 20u 0u 2ud u2 -0.12470 0.01555 4501 udu 0u du2 u2 -0.05644 0.00319 4554 uud 0u ud2 u2 -0.07734 0.00598 4578 u02 0u 202 u2 -0.09190 0.00845 4611 u00 2u 222 u0 0.10586 0.01121 4714 uuu 0d uu2 d2 -0.08673 0.00752 4716 u00 u2 222 0u -0.09879 0.00976 4919 uu0 00 u22 22 0.10641 0.01132 4921 u0u 00 2u2 22 0.10118 0.01024 4929 u00 u0 222 2u 0.10683 0.01141 4936 u00 0u 222 u2 -0.10260 0.01053 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.524308 conf/sym 111 22 333 44 Coeff Weight 85 222 uu d00 uu -0.05057 0.00256 86 222 uu 0d0 uu 0.09229 0.00852 97 2uu 22 2u0 00 -0.06373 0.00406 98 2uu 22 u20 00 0.12140 0.01474 126 u2u 22 02u 00 0.09793 0.00959 149 uu2 22 udu 00 0.08047 0.00647 170 22u 2u du0 u0 0.05371 0.00288 172 22u 2u 020 u0 -0.12737 0.01622 195 2u2 2u 200 u0 0.06243 0.00390 197 2u2 2u ud0 u0 -0.09875 0.00975 226 u22 2u 0du u0 0.08056 0.00649 260 22u u2 du0 0u -0.05164 0.00267 262 22u u2 020 0u 0.12039 0.01449 285 2u2 u2 200 0u -0.05880 0.00346 287 2u2 u2 ud0 0u 0.09427 0.00889 316 u22 u2 0du 0u -0.07774 0.00604 928 2uu 20 2u0 20 -0.06903 0.00476 929 2uu 20 u20 20 0.13087 0.01713 985 u2u 20 02u 20 0.10512 0.01105 1034 uu2 20 20u 20 -0.05249 0.00275 1036 uu2 20 udu 20 0.08632 0.00745 1094 220 uu d20 uu -0.05811 0.00338 1146 2ud uu d20 uu -0.07030 0.00494 1203 u2d uu 02d uu -0.06741 0.00454 1249 202 uu 2d0 uu -0.08963 0.00803 1306 ud2 uu udd uu -0.06362 0.00405 1361 022 uu 0d2 uu 0.06268 0.00393 1423 2uu du 2u0 ud 0.05351 0.00286 1424 2uu du u20 ud -0.10239 0.01048 1480 u2u du 02u ud -0.08469 0.00717 1531 uu2 du udu ud -0.07163 0.00513 1570 2uu ud 2u0 du 0.05397 0.00291 1571 2uu ud u20 du -0.10279 0.01057 1627 u2u ud 02u du -0.08418 0.00709 1678 uu2 ud udu du -0.07246 0.00525 1745 2uu 02 2u0 02 -0.06133 0.00376 1746 2uu 02 u20 02 0.11732 0.01376 1802 u2u 02 02u 02 0.09471 0.00897 1853 uu2 02 udu 02 0.07787 0.00606 1861 uu0 22 22u 00 0.05556 0.00309 1913 u0u 22 22u 00 0.09518 0.00906 1967 0uu 22 u22 00 0.08376 0.00702 2039 22u u0 du0 2u 0.05594 0.00313 2041 22u u0 020 2u -0.12976 0.01684 2086 2u2 u0 200 2u 0.06368 0.00405 2088 2u2 u0 ud0 2u -0.10172 0.01035 2139 u22 u0 0du 2u 0.08328 0.00693 2198 22u 0u du0 u2 -0.05163 0.00267 2200 22u 0u 020 u2 0.12306 0.01514 2245 2u2 0u 200 u2 -0.06007 0.00361 2247 2u2 0u ud0 u2 0.09532 0.00909 2298 u22 0u 0du u2 -0.07797 0.00608 2305 2u0 2u 220 u0 0.07174 0.00515 2355 u20 2u d2u u0 0.05057 0.00256 2401 20u 2u 220 u0 0.12380 0.01533 2451 udu 2u d2u u0 0.06173 0.00381 2453 udu 2u u2d u0 0.08180 0.00669 2505 02u 2u 022 u0 0.08747 0.00765 2594 u02 2u 2du u0 0.07826 0.00613 2648 0u2 2u ud2 u0 0.06707 0.00450 2699 uuu 2d u2u d0 0.09125 0.00833 2749 2u0 u2 220 0u -0.06756 0.00456 2845 20u u2 220 0u -0.11704 0.01370 2895 udu u2 d2u 0u -0.05878 0.00346 2897 udu u2 u2d 0u -0.07729 0.00597 2949 02u u2 022 0u -0.08309 0.00690 3038 u02 u2 2du 0u -0.07556 0.00571 3092 0u2 u2 ud2 0u -0.06459 0.00417 3152 uuu d2 u2u 0d -0.08790 0.00773 3680 2uu 00 2u0 22 -0.06641 0.00441 3681 2uu 00 u20 22 0.12641 0.01598 3709 u2u 00 02u 22 0.10163 0.01033 3730 uu2 00 20u 22 -0.05055 0.00255 3732 uu2 00 udu 22 0.08350 0.00697 3737 uu0 20 22u 20 0.05992 0.00359 3761 u0u 20 22u 20 0.10215 0.01043 3787 0uu 20 u22 20 0.08948 0.00801 3884 u0d uu 22d uu -0.06573 0.00432 3933 002 uu 2d2 uu -0.06089 0.00371 3986 u0u du 22u ud -0.08232 0.00678 4012 0uu du u22 ud -0.07050 0.00497 4055 u0u ud 22u du -0.08182 0.00669 4081 0uu ud u22 du -0.07062 0.00499 4109 uu0 02 22u 02 0.05351 0.00286 4133 u0u 02 22u 02 0.09206 0.00847 4159 0uu 02 u22 02 0.08108 0.00657 4171 2u0 u0 220 2u 0.07317 0.00535 4199 u20 u0 d2u 2u 0.05239 0.00274 4223 20u u0 220 2u 0.12612 0.01591 4251 udu u0 d2u 2u 0.06290 0.00396 4253 udu u0 u2d 2u 0.08308 0.00690 4283 02u u0 022 2u 0.08875 0.00788 4328 u02 u0 2du 2u 0.08092 0.00655 4360 0u2 u0 ud2 2u 0.06913 0.00478 4388 uuu d0 2uu 2d -0.05017 0.00252 4389 uuu d0 u2u 2d 0.09428 0.00889 4417 2u0 0u 220 u2 -0.06901 0.00476 4469 20u 0u 220 u2 -0.11962 0.01431 4497 udu 0u d2u u2 -0.05980 0.00358 4499 udu 0u u2d u2 -0.07902 0.00624 4529 02u 0u 022 u2 -0.08465 0.00717 4574 u02 0u 2du u2 -0.07575 0.00574 4606 0u2 0u ud2 u2 -0.06480 0.00420 4637 0u0 2u 222 u0 -0.05039 0.00254 4663 00u 2u 222 u0 -0.08507 0.00724 4713 uuu 0d u2u d2 -0.08825 0.00779 4768 00u u2 222 0u 0.08083 0.00653 4917 uu0 00 22u 22 0.05769 0.00333 4920 u0u 00 22u 22 0.09876 0.00975 4925 0uu 00 u22 22 0.08658 0.00750 4931 0u0 u0 222 2u -0.05120 0.00262 4933 00u u0 222 2u -0.08631 0.00745 4940 00u 0u 222 u2 0.08234 0.00678 printout of CI-coefficients larger than 0.05 for root 3 energy= -303.485778 conf/sym 111 22 333 44 Coeff Weight 85 222 uu d00 uu -0.09462 0.00895 86 222 uu 0d0 uu -0.05135 0.00264 97 2uu 22 2u0 00 -0.11770 0.01385 98 2uu 22 u20 00 -0.06798 0.00462 124 u2u 22 duu 00 -0.08328 0.00694 126 u2u 22 02u 00 -0.05308 0.00282 147 uu2 22 20u 00 -0.09049 0.00819 170 22u 2u du0 u0 0.09869 0.00974 172 22u 2u 020 u0 0.07060 0.00498 195 2u2 2u 200 u0 0.11670 0.01362 197 2u2 2u ud0 u0 0.05443 0.00296 225 u22 2u d0u u0 -0.08329 0.00694 260 22u u2 du0 0u -0.09483 0.00899 262 22u u2 020 0u -0.06739 0.00454 285 2u2 u2 200 0u -0.11013 0.01213 287 2u2 u2 ud0 0u -0.05261 0.00277 315 u22 u2 d0u 0u 0.08052 0.00648 928 2uu 20 2u0 20 -0.12743 0.01624 929 2uu 20 u20 20 -0.07323 0.00536 983 u2u 20 duu 20 -0.08950 0.00801 985 u2u 20 02u 20 -0.05701 0.00325 1034 uu2 20 20u 20 -0.09757 0.00952 1094 220 uu d20 uu -0.10414 0.01085 1145 2ud uu 2d0 uu -0.06575 0.00432 1201 u2d uu dud uu 0.07028 0.00494 1249 202 uu 2d0 uu 0.05210 0.00271 1304 ud2 uu 20d uu 0.06277 0.00394 1360 022 uu d02 uu -0.06630 0.00440 1423 2uu du 2u0 ud 0.09898 0.00980 1424 2uu du u20 ud 0.05710 0.00326 1478 u2u du duu ud 0.07579 0.00574 1529 uu2 du 20u ud 0.07853 0.00617 1570 2uu ud 2u0 du 0.09974 0.00995 1571 2uu ud u20 du 0.05827 0.00340 1625 u2u ud duu du 0.07742 0.00599 1676 uu2 ud 20u du 0.07810 0.00610 1745 2uu 02 2u0 02 -0.11388 0.01297 1746 2uu 02 u20 02 -0.06620 0.00438 1800 u2u 02 duu 02 -0.08078 0.00653 1802 u2u 02 02u 02 -0.05173 0.00268 1851 uu2 02 20u 02 -0.08768 0.00769 1861 uu0 22 22u 00 0.09914 0.00983 1913 u0u 22 22u 00 -0.05409 0.00293 1966 0uu 22 2u2 00 -0.08234 0.00678 2039 22u u0 du0 2u 0.10269 0.01054 2041 22u u0 020 2u 0.07262 0.00527 2086 2u2 u0 200 2u 0.11918 0.01420 2088 2u2 u0 ud0 2u 0.05671 0.00322 2138 u22 u0 d0u 2u -0.08636 0.00746 2198 22u 0u du0 u2 -0.09539 0.00910 2200 22u 0u 020 u2 -0.06871 0.00472 2245 2u2 0u 200 u2 -0.11293 0.01275 2247 2u2 0u ud0 u2 -0.05300 0.00281 2297 u22 0u d0u u2 0.08081 0.00653 2305 2u0 2u 220 u0 0.12848 0.01651 2355 u20 2u d2u u0 0.09083 0.00825 2401 20u 2u 220 u0 -0.07156 0.00512 2452 udu 2u 2ud u0 -0.07021 0.00493 2503 02u 2u du2 u0 -0.06819 0.00465 2546 uud 2u 2du u0 0.06877 0.00473 2646 0u2 2u 202 u0 -0.08178 0.00669 2698 uuu 2d 2uu d0 -0.08934 0.00798 2699 uuu 2d u2u d0 -0.05015 0.00251 2749 2u0 u2 220 0u -0.12117 0.01468 2799 u20 u2 d2u 0u -0.08763 0.00768 2845 20u u2 220 0u 0.06836 0.00467 2896 udu u2 2ud 0u 0.06755 0.00456 2947 02u u2 du2 0u 0.06617 0.00438 2990 uud u2 2du 0u -0.06589 0.00434 3090 0u2 u2 202 0u 0.07755 0.00601 3151 uuu d2 2uu 0d 0.08577 0.00736 3680 2uu 00 2u0 22 -0.12324 0.01519 3681 2uu 00 u20 22 -0.07127 0.00508 3707 u2u 00 duu 22 -0.08677 0.00753 3709 u2u 00 02u 22 -0.05553 0.00308 3730 uu2 00 20u 22 -0.09450 0.00893 3737 uu0 20 22u 20 0.10694 0.01144 3761 u0u 20 22u 20 -0.05803 0.00337 3786 0uu 20 2u2 20 -0.08842 0.00782 3836 ud0 uu 22d uu -0.06804 0.00463 3862 020 uu d22 uu -0.07217 0.00521 3962 uu0 du 22u ud -0.08589 0.00738 4011 0uu du 2u2 ud 0.06901 0.00476 4031 uu0 ud 22u du -0.08547 0.00730 4080 0uu ud 2u2 du 0.06945 0.00482 4109 uu0 02 22u 02 0.09599 0.00921 4133 u0u 02 22u 02 -0.05274 0.00278 4158 0uu 02 2u2 02 -0.07982 0.00637 4171 2u0 u0 220 2u 0.13118 0.01721 4199 u20 u0 d2u 2u 0.09406 0.00885 4223 20u u0 220 2u -0.07358 0.00541 4252 udu u0 2ud 2u -0.07225 0.00522 4281 02u u0 du2 2u -0.07109 0.00505 4302 uud u0 2du 2u 0.07076 0.00501 4304 uud u0 2ud 2u 0.05034 0.00253 4358 0u2 u0 202 2u -0.08325 0.00693 4388 uuu d0 2uu 2d -0.09243 0.00854 4389 uuu d0 u2u 2d -0.05164 0.00267 4417 2u0 0u 220 u2 -0.12423 0.01543 4445 u20 0u d2u u2 -0.08806 0.00775 4469 20u 0u 220 u2 0.06970 0.00486 4498 udu 0u 2ud u2 0.06820 0.00465 4527 02u 0u du2 u2 0.06603 0.00436 4548 uud 0u 2du u2 -0.06669 0.00445 4604 0u2 0u 202 u2 0.07930 0.00629 4637 0u0 2u 222 u0 -0.08905 0.00793 4712 uuu 0d 2uu d2 0.08652 0.00749 4742 0u0 u2 222 0u 0.08440 0.00712 4917 uu0 00 22u 22 0.10350 0.01071 4920 u0u 00 22u 22 -0.05656 0.00320 4924 0uu 00 2u2 22 -0.08569 0.00734 4931 0u0 u0 222 2u -0.09063 0.00821 4938 0u0 0u 222 u2 0.08628 0.00744 Natural orbitals and occupation numbers for root 1 sym 1: 1.476734 1.010144 0.950454 sym 2: 1.015378 0.962286 sym 3: 0.988998 1.044310 1.529304 sym 4: 1.037761 0.984631 Natural orbitals and occupation numbers for root 2 sym 1: 1.293562 0.993059 1.177185 sym 2: 1.018057 0.962088 sym 3: 1.003997 1.721324 0.810826 sym 4: 1.038242 0.981662 Natural orbitals and occupation numbers for root 3 sym 1: 1.198624 1.296495 0.961094 sym 2: 1.015962 0.961420 sym 3: 1.698504 1.037262 0.807910 sym 4: 1.038736 0.983992 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 1.5 State symmetry 3 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 4940 Number of determinants 6296 Number of root(s) required 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 Root passed to geometry opt. 3 Final optimization conditions: ------------------------------ Average CI energy -303.51172432 RASSCF energy for state 3 -303.48577754 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.154E-04 Max non-diagonal density matrix element 0.280E-05 Maximum BLB matrix element 0.219E-05 (orbital pair 1, 24 in symmetry 4) Norm of electronic gradient 0.132E+00 Final state energy(ies): ------------------------ root number 1 E = -303.52508718 a.u. root number 2 E = -303.52430823 a.u. root number 3 E = -303.48577754 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6815 -3.1196 -3.1110 -1.5535 -1.5354 -0.9702 -0.9116 -0.8246 -0.7987 -0.7499 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE 1s 0.6129 -0.0010 0.0000 -0.0395 -0.0017 -0.0814 0.0011 -0.0534 0.0008 -0.0001 2 FE 1s 1.0865 -0.0025 -0.0001 -0.0823 -0.0034 -0.1749 0.0023 -0.0964 0.0015 -0.0002 3 FE 1s 0.7215 0.0008 0.0002 -0.0665 -0.0029 -0.1424 0.0023 -0.1656 0.0024 -0.0004 4 FE 1s 0.0237 0.0023 0.0000 0.1726 0.0070 0.2421 -0.0030 0.0381 -0.0007 -0.0015 5 FE 1s -0.0081 -0.0024 -0.0002 -0.0135 -0.0003 -0.0565 0.0003 0.0257 -0.0002 0.0009 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 -0.0002 0.0118 -0.0002 0.0472 -0.0007 0.0002 7 FE 2px 0.0000 0.0004 0.1579 0.0004 -0.0091 0.0001 0.0127 -0.0002 -0.0117 0.0049 8 FE 2px 0.0000 0.0028 1.0472 0.0028 -0.0634 0.0011 0.0903 -0.0013 -0.0840 0.0350 9 FE 2px 0.0000 0.0015 0.5511 0.0008 -0.0198 0.0003 0.0302 -0.0011 -0.0654 0.0507 10 FE 2px 0.0000 -0.0003 0.0051 -0.0018 0.0469 -0.0002 -0.0713 0.0015 0.1083 -0.0625 11 FE 2px 0.0001 0.0000 0.0003 0.0002 -0.0027 0.0001 -0.0009 0.0043 0.2182 -0.2156 12 FE 2pz -0.0001 -0.1572 0.0004 0.0099 0.0004 0.0153 -0.0002 -0.0168 0.0002 -0.0001 13 FE 2pz -0.0005 -1.0423 0.0028 0.0695 0.0029 0.1086 -0.0013 -0.1197 0.0016 -0.0007 14 FE 2pz 0.0007 -0.5539 0.0014 0.0275 0.0012 0.0310 -0.0004 -0.1049 0.0017 -0.0004 15 FE 2pz -0.0009 -0.0052 0.0003 -0.0649 -0.0030 -0.0430 0.0009 0.2929 -0.0046 0.0013 16 FE 2pz 0.0010 0.0025 0.0000 0.0105 0.0003 0.0432 -0.0006 0.1802 -0.0031 0.0002 17 FE 3d0 0.0022 0.0010 0.0000 0.0037 0.0005 0.0480 -0.0018 -0.0083 -0.0022 -0.0010 18 FE 3d0 0.0018 0.0042 0.0000 0.0057 0.0004 0.0343 -0.0010 0.0128 -0.0013 -0.0003 19 FE 3d0 0.0002 -0.0081 -0.0003 0.0112 0.0006 0.0009 -0.0005 0.0265 -0.0003 0.0001 20 FE 3d1+ 0.0000 0.0000 0.0022 0.0015 -0.0362 0.0014 0.1478 0.0015 0.0548 -0.0979 21 FE 3d1+ 0.0000 0.0001 0.0011 0.0013 -0.0316 0.0005 0.0732 0.0017 0.0653 -0.0963 22 FE 3d1+ 0.0001 0.0001 0.0015 -0.0003 0.0009 -0.0001 0.0304 0.0027 0.1412 -0.1454 23 FE 3d2+ 0.0000 0.0000 -0.0008 -0.0009 0.0227 0.0000 -0.0525 -0.0017 -0.1106 -0.0458 24 FE 3d2+ 0.0007 -0.0001 -0.0006 -0.0011 0.0179 -0.0009 -0.0218 -0.0022 -0.0908 -0.0144 25 FE 3d2+ -0.0003 0.0000 0.0014 -0.0003 0.0075 -0.0007 -0.0478 -0.0037 -0.1693 0.1471 26 FE 4f0 -0.0003 -0.0009 0.0000 0.0011 0.0000 0.0000 0.0001 -0.0009 0.0010 -0.0008 27 FE 4f1+ 0.0000 0.0000 0.0010 -0.0001 0.0011 -0.0001 -0.0034 -0.0006 0.0003 -0.0001 28 FE 4f2+ 0.0000 -0.0003 -0.0004 0.0001 -0.0017 0.0001 0.0023 0.0009 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0003 0.0004 0.0013 0.0001 0.0007 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0005 -0.0001 0.0618 0.1020 -0.1249 0.1911 0.0251 0.0071 0.0444 31 H1 1s -0.0005 0.0008 -0.0005 -0.0003 0.0122 -0.0477 0.0815 0.0505 0.0889 -0.0516 32 H2 1s 0.0004 0.0009 0.0001 0.1363 -0.0936 -0.2569 -0.1866 0.0496 -0.0081 -0.0437 33 H2 1s -0.0011 0.0015 0.0005 0.0009 -0.0121 -0.0980 -0.0797 0.0956 -0.0909 0.0528 34 O1 1s -0.0005 -0.0030 -0.0038 -0.2354 -0.3712 -0.0058 0.0539 0.0268 0.0263 0.0111 35 O1 1s -0.0002 0.0042 0.0062 0.2702 0.4362 0.0171 -0.0947 -0.0295 0.0127 -0.1041 36 O1 2px -0.0005 -0.0032 -0.0038 0.0121 0.0319 -0.2599 0.3982 0.0616 0.0256 0.0801 37 O1 2px -0.0002 -0.0041 -0.0024 0.0051 0.0048 -0.2092 0.3308 0.0254 -0.0110 0.0949 38 O1 2px 0.0017 -0.0004 -0.0002 0.0222 0.0138 -0.0146 0.0598 -0.0285 -0.1057 0.1048 39 O23 1s -0.0012 -0.0063 0.0040 -0.5168 0.3392 -0.0138 -0.0539 0.0522 -0.0272 -0.0103 40 O23 1s -0.0001 0.0079 -0.0058 0.5949 -0.3998 0.0389 0.0952 -0.0615 -0.0122 0.1032 41 O23 2px 0.0007 0.0032 -0.0008 -0.0141 0.0206 0.2673 0.0914 -0.0565 0.4414 0.5901 42 O23 2px 0.0004 0.0038 0.0017 -0.0052 0.0036 0.2154 0.0823 -0.0229 0.3313 0.5231 43 O23 2px -0.0018 0.0005 0.0002 -0.0232 0.0068 0.0147 0.0083 0.0221 -0.1939 0.3315 44 O23 2py 0.0009 0.0056 -0.0040 -0.0244 0.0231 0.4638 0.3967 -0.1074 -0.2228 -0.2501 45 O23 2py 0.0004 0.0067 -0.0034 -0.0094 0.0026 0.3734 0.3264 -0.0464 -0.2034 -0.1933 46 O23 2py -0.0028 0.0007 -0.0003 -0.0400 0.0090 0.0268 0.0630 0.0465 -0.0110 -0.0695 47 N1 1s 0.0020 -0.0023 0.0016 0.0041 -0.0007 0.0257 0.0076 0.1538 0.0823 -0.0726 48 N1 2px 0.0001 0.0017 -0.0009 -0.0061 0.0013 -0.0582 -0.0183 -0.3683 -0.2036 0.1733 49 N1 2px -0.0009 0.0010 -0.0033 -0.0031 -0.0142 -0.0418 -0.0076 -0.3064 -0.3320 0.2954 50 N1 2py 0.0001 0.0030 -0.0019 -0.0105 0.0001 -0.1007 -0.0313 -0.6376 -0.3634 0.3202 51 N1 2py -0.0016 0.0018 -0.0013 -0.0067 0.0039 -0.0729 -0.0386 -0.5265 -0.3838 0.3213 52 N1 2pz 0.0002 0.0022 -0.0015 -0.0094 0.0001 -0.0829 -0.0243 -0.5099 -0.3037 0.2562 53 N1 2pz -0.0020 0.0065 -0.0017 -0.0057 -0.0007 -0.0807 -0.0281 -0.6313 -0.3190 0.2957 54 N2 1s 0.0010 -0.0011 -0.0016 0.0020 0.0010 0.0127 -0.0084 0.0744 -0.0859 0.0735 55 N2 2px -0.0002 -0.0017 -0.0020 0.0060 0.0015 0.0575 -0.0400 0.3559 -0.4336 0.3679 56 N2 2px 0.0007 -0.0010 -0.0027 0.0039 -0.0031 0.0414 -0.0400 0.2906 -0.5129 0.4299 57 N2 2pz 0.0002 0.0011 0.0015 -0.0046 -0.0007 -0.0409 0.0269 -0.2460 0.3152 -0.2589 58 N2 2pz -0.0009 0.0033 0.0018 -0.0030 0.0003 -0.0401 0.0310 -0.3062 0.3336 -0.2991 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1870 -0.1546 -0.1423 -0.0893 -0.0705 -0.0408 -0.0111 Occ. No. 1.2920 1.1084 1.0521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0023 0.0004 0.0000 -0.0352 0.0000 0.0160 -0.0538 0.0006 -0.0001 0.0031 2 FE 1s -0.0042 0.0010 0.0000 -0.0830 0.0000 0.0271 -0.1227 0.0012 -0.0003 0.0078 3 FE 1s -0.0054 0.0000 0.0000 -0.0580 -0.0002 0.0659 -0.1110 0.0014 0.0002 0.0027 4 FE 1s 0.0592 -0.0026 0.0011 0.5361 0.0051 -0.1224 1.0460 -0.0088 -0.0080 -1.1826 5 FE 1s -0.0114 0.0009 -0.0004 0.0500 0.0001 0.7985 2.6083 -0.0141 0.0115 -0.2845 6 FE 1s -0.0029 0.0000 0.0000 0.9428 -0.0027 -0.4347 -1.7750 0.0086 -0.0027 0.3761 7 FE 2px 0.0000 -0.0008 0.0027 0.0000 0.0055 0.0000 0.0000 0.0048 0.0018 0.0002 8 FE 2px -0.0001 -0.0061 0.0198 0.0001 0.0401 0.0000 0.0002 0.0347 0.0130 0.0016 9 FE 2px 0.0001 0.0111 -0.0064 0.0000 -0.0187 -0.0001 0.0002 0.0270 0.0146 0.0007 10 FE 2px -0.0002 -0.0197 -0.0078 -0.0005 0.5460 0.0028 -0.0069 -1.0359 0.1335 -0.0144 11 FE 2px -0.0005 -0.0561 0.0542 0.0006 -1.8999 -0.0045 0.0122 1.4299 -0.7456 0.0422 12 FE 2pz 0.0015 0.0000 0.0000 0.0003 0.0000 -0.0053 0.0033 0.0000 0.0000 -0.0099 13 FE 2pz 0.0111 0.0001 0.0000 0.0023 0.0001 -0.0387 0.0238 -0.0003 -0.0001 -0.0722 14 FE 2pz 0.0037 0.0000 0.0000 0.0465 0.0000 0.0206 0.0713 -0.0005 0.0002 -0.0276 15 FE 2pz -0.0285 0.0002 -0.0003 -0.4296 -0.0007 -0.4579 -0.7105 0.0041 0.0002 1.0854 16 FE 2pz 0.0144 -0.0003 0.0000 0.4315 -0.0018 2.3262 0.5368 0.0047 0.0072 -3.0602 17 FE 3d0 1.2032 -0.0207 -0.0009 -0.0212 -0.0001 -0.0293 -0.0303 0.0004 0.0010 -0.1147 18 FE 3d0 0.3919 -0.0050 0.0001 -0.0178 0.0000 -0.0056 -0.0311 0.0001 0.0004 -0.1325 19 FE 3d0 0.0312 0.0003 0.0003 0.0941 -0.0007 -0.3669 0.3575 -0.0057 -0.0058 1.4514 20 FE 3d1+ 0.0057 0.3690 -1.2022 0.0000 0.0093 0.0000 -0.0002 -0.0420 0.0886 0.0010 21 FE 3d1+ 0.0015 0.0966 -0.3366 0.0000 -0.0332 -0.0001 0.0003 0.0458 0.0268 0.0008 22 FE 3d1+ -0.0010 -0.0661 0.0763 0.0001 0.2570 0.0002 0.0000 0.1909 -0.1090 -0.0119 23 FE 3d2+ -0.0197 -1.2054 -0.3462 0.0004 0.0242 0.0000 0.0008 0.0594 0.0452 0.0014 24 FE 3d2+ -0.0068 -0.3431 -0.1045 -0.0003 0.0167 0.0004 -0.0007 -0.0362 0.0504 0.0017 25 FE 3d2+ 0.0011 0.0957 -0.0807 0.0003 -0.0861 -0.0021 0.0041 0.9328 -0.4091 -0.0156 26 FE 4f0 -0.0022 -0.0001 0.0002 -0.0008 0.0001 0.0007 -0.0014 0.0006 0.0005 0.0040 27 FE 4f1+ 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ -0.0001 -0.0011 0.0002 0.0001 0.0000 -0.0003 0.0000 -0.0011 -0.0027 -0.0007 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0200 -0.0226 0.0303 0.0150 -0.0041 -0.0219 0.0418 -0.0383 0.0455 -0.0028 31 H1 1s 0.0055 -0.0436 0.0444 -0.0611 -0.0759 0.0295 -0.1759 0.3703 -0.2449 -0.1146 32 H2 1s 0.0403 0.0217 -0.0302 0.0302 0.0044 -0.0442 0.0845 0.0371 -0.0466 -0.0069 33 H2 1s 0.0125 0.0436 -0.0446 -0.1234 0.0754 0.0607 -0.3572 -0.3651 0.2417 -0.2383 34 O1 1s 0.0057 -0.0477 0.0414 0.0399 -0.0382 -0.0394 0.0596 -0.0501 0.0334 -0.0291 35 O1 1s -0.0275 0.0802 -0.0587 -0.1268 0.2053 0.1244 -0.2250 0.0434 -0.0295 0.0519 36 O1 2px 0.0280 -0.0569 0.0632 -0.0258 0.0617 0.0222 -0.0291 0.1066 -0.1034 -0.0229 37 O1 2px 0.0379 -0.0645 0.0694 0.0039 0.1207 0.0507 0.0118 0.0702 -0.1452 -0.0028 38 O1 2px 0.0167 0.0022 -0.0009 0.2480 0.4328 -0.0965 0.7153 -1.8720 1.3539 -0.0672 39 O23 1s 0.0131 0.0473 -0.0415 0.0802 0.0386 -0.0791 0.1202 0.0484 -0.0332 -0.0560 40 O23 1s -0.0581 -0.0788 0.0583 -0.2546 -0.2060 0.2483 -0.4509 -0.0372 0.0293 0.0990 41 O23 2px -0.0289 -0.1098 -0.0706 0.0259 0.1076 -0.0218 0.0292 -0.0549 -0.1234 0.0242 42 O23 2px -0.0392 -0.1063 -0.0713 -0.0039 0.0729 -0.0502 -0.0121 -0.0933 -0.1822 0.0039 43 O23 2px -0.0162 0.0598 -0.0798 -0.2513 0.7475 0.1017 -0.7322 -0.3699 0.9287 0.0138 44 O23 2py -0.0492 -0.0002 0.1137 0.0455 0.0096 -0.0395 0.0531 0.1540 -0.0502 0.0361 45 O23 2py -0.0668 -0.0104 0.1207 -0.0057 0.0983 -0.0885 -0.0180 0.1353 -0.0662 -0.0028 46 O23 2py -0.0294 -0.0309 0.0444 -0.4363 0.0620 0.1789 -1.2718 -1.9277 1.0389 0.1074 47 N1 1s -0.0005 -0.0135 0.0156 -0.0608 0.0213 -0.0319 -0.0721 0.0042 0.0117 -0.0259 48 N1 2px -0.0019 0.0349 -0.0513 0.0396 -0.1095 -0.0395 0.0829 -0.1935 -0.2650 -0.0606 49 N1 2px 0.0104 0.0886 -0.0819 -0.0053 -0.0163 -0.2083 0.1336 -0.9524 -0.6329 -0.0281 50 N1 2py -0.0029 0.0788 -0.0713 0.0694 0.0424 -0.0683 0.1457 0.0923 0.2492 -0.0868 51 N1 2py 0.0176 0.1142 -0.1162 -0.0068 0.1774 -0.3617 0.2420 0.4737 0.6204 0.0016 52 N1 2pz 0.0153 0.0589 -0.0653 0.0856 0.0114 0.1625 0.1504 -0.0980 -0.1215 0.4025 53 N1 2pz -0.0137 0.0974 -0.0953 0.0519 0.0867 0.1563 0.1581 -0.3011 -0.3424 1.0278 54 N2 1s -0.0001 0.0135 -0.0156 -0.0304 -0.0212 -0.0160 -0.0360 -0.0036 -0.0125 -0.0137 55 N2 2px 0.0028 0.0856 -0.0876 -0.0401 -0.0184 0.0389 -0.0841 -0.0153 0.0803 0.0456 56 N2 2px -0.0078 0.1437 -0.1421 0.0043 0.1452 0.2079 -0.1394 -0.0624 0.2164 -0.0205 57 N2 2pz 0.0070 -0.0590 0.0654 0.0430 -0.0114 0.0807 0.0761 0.0962 0.1195 0.1983 58 N2 2pz -0.0086 -0.0972 0.0954 0.0258 -0.0859 0.0762 0.0812 0.2985 0.3383 0.5049 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0087 0.0049 0.0533 0.0573 0.1268 0.1478 0.1837 0.2115 0.2189 0.2880 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0003 -0.0070 0.0016 0.1767 0.0001 -0.0112 0.0190 -0.0002 -0.0004 0.0005 2 FE 1s 0.0005 0.0170 0.0031 0.3486 0.0003 -0.0726 0.0295 -0.0007 -0.0009 0.0009 3 FE 1s 0.0013 -0.1445 0.0055 0.6155 0.0002 0.1950 0.0986 0.0012 -0.0012 0.0025 4 FE 1s -0.0449 3.4283 -0.0317 -4.2881 -0.0134 -6.1698 1.4087 0.0035 -0.0092 -0.0242 5 FE 1s 0.0064 -2.0830 0.0288 3.3334 0.0062 1.9898 -0.9241 -0.0069 0.0076 0.0032 6 FE 1s 0.0067 0.1092 -0.0063 -0.6109 -0.0007 0.2858 0.2507 0.0035 -0.0008 0.0015 7 FE 2px -0.0097 0.0000 -0.0033 0.0001 -0.0275 0.0000 -0.0002 0.0079 0.0010 0.0172 8 FE 2px -0.0712 0.0000 -0.0240 0.0004 -0.2020 0.0002 -0.0013 0.0578 0.0067 0.1272 9 FE 2px -0.0252 0.0001 0.0104 0.0000 -0.1552 -0.0003 -0.0009 0.0523 0.0543 0.0833 10 FE 2px 0.5709 -0.0003 0.0405 -0.0037 2.4461 0.0018 0.0133 -0.7958 -1.1513 0.1047 11 FE 2px -2.0936 -0.0045 -1.4586 0.0180 0.0306 0.0008 0.0014 0.0336 0.8361 -1.5146 12 FE 2pz -0.0002 0.0146 0.0001 0.0051 0.0000 0.0295 0.0021 0.0001 0.0002 0.0000 13 FE 2pz -0.0018 0.1070 0.0009 0.0375 0.0003 0.2162 0.0154 0.0008 0.0012 0.0000 14 FE 2pz -0.0004 0.0035 0.0005 0.0418 0.0004 0.1492 -0.0311 -0.0003 0.0011 -0.0005 15 FE 2pz 0.0249 -1.1208 -0.0152 -0.9999 0.0000 -0.5153 -0.8281 -0.0075 -0.0079 0.0082 16 FE 2pz -0.0686 1.3420 0.0127 0.4370 -0.0013 -0.5926 -0.0052 -0.0015 -0.0005 -0.0030 17 FE 3d0 -0.0024 -0.1038 0.0007 0.0523 -0.0006 -0.1034 0.1462 0.0013 -0.0009 0.0002 18 FE 3d0 -0.0032 0.0055 -0.0001 -0.0877 -0.0012 -0.1171 0.2291 0.0037 -0.0016 -0.0006 19 FE 3d0 0.0392 -0.2077 0.0030 1.1231 0.0158 1.2540 -4.3681 -0.0510 0.0211 -0.0009 20 FE 3d1+ -0.0376 0.0003 -0.0161 -0.0002 -0.0688 0.0003 0.0007 -0.0655 0.0837 -0.0824 21 FE 3d1+ -0.0331 -0.0001 -0.0256 0.0002 0.0977 -0.0002 0.0020 -0.1317 0.0514 -0.0662 22 FE 3d1+ 0.6490 0.0003 0.9378 -0.0089 0.1067 -0.0087 -0.0220 2.0681 0.3659 1.3955 23 FE 3d2+ -0.0457 0.0004 -0.0365 -0.0008 0.0382 0.0005 0.0016 -0.1565 0.0284 0.0747 24 FE 3d2+ -0.0532 0.0004 -0.0664 0.0032 -0.0647 0.0013 0.0010 -0.1531 -0.0632 0.0481 25 FE 3d2+ 0.9034 0.0025 0.9809 -0.0077 0.1974 -0.0057 -0.0372 3.2202 -0.3639 -2.0458 26 FE 4f0 -0.0005 -0.0016 0.0003 0.0036 0.0008 -0.0015 -0.0010 0.0000 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0004 0.0033 -0.0008 -0.0014 0.0000 0.0003 0.0008 0.0056 0.0021 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0004 -0.0026 -0.0039 -0.0055 29 FE 4f3+ 0.0006 0.0020 -0.0001 0.0008 -0.0005 -0.0061 0.0020 -0.0008 0.0002 0.0004 30 H1 1s -0.0089 0.0722 0.0393 -0.0618 0.0146 0.0777 -0.0387 -0.0156 0.1761 -0.0218 31 H1 1s -0.1756 0.2116 0.0660 -0.4564 0.2301 0.8436 -0.1738 0.0917 2.3533 -0.7252 32 H2 1s 0.0082 0.1447 -0.0407 -0.1226 -0.0139 0.1569 -0.0796 0.0151 -0.1755 0.0222 33 H2 1s 0.1659 0.4345 -0.0781 -0.9126 -0.2263 1.7069 -0.3633 -0.0879 -2.3554 0.7423 34 O1 1s 0.0427 0.0212 0.0315 -0.0727 0.0507 0.0714 0.0260 -0.0229 0.0366 -0.0773 35 O1 1s -0.0934 -0.0541 -0.1047 0.2777 -0.5574 -0.6298 -0.0787 0.0812 -0.3445 1.1297 36 O1 2px 0.0133 -0.0832 -0.0716 -0.0658 0.0253 0.0198 0.0235 -0.0521 -0.2225 0.0445 37 O1 2px 0.0492 -0.1808 -0.1682 -0.0129 0.0997 0.0119 -0.0413 -0.2022 -0.7248 0.0063 38 O1 2px 0.7421 0.8532 0.7581 0.4184 -0.3906 -1.3010 -0.3288 -0.5001 -2.0799 2.1081 39 O23 1s -0.0452 0.0418 -0.0331 -0.1446 -0.0510 0.1433 0.0507 0.0247 -0.0357 0.0772 40 O23 1s 0.0974 -0.1084 0.1107 0.5530 0.5555 -1.2595 -0.1480 -0.0900 0.3394 -1.1311 41 O23 2px -0.1279 0.0825 -0.1526 0.0684 -0.0174 -0.0193 -0.0262 0.2154 -0.0964 0.0813 42 O23 2px -0.1989 0.1804 -0.3250 0.0183 0.0589 -0.0094 0.0353 0.5549 -0.2731 0.0582 43 O23 2px 2.4367 -0.8367 2.9919 -0.4583 -1.0868 1.3048 0.3039 1.4530 -1.7002 1.1406 44 O23 2py 0.0906 0.1436 0.0076 0.1140 0.0395 -0.0314 -0.0386 -0.1854 -0.2034 0.0080 45 O23 2py 0.1697 0.3130 -0.0056 0.0237 0.0807 -0.0123 0.0776 -0.5509 -0.6859 -0.0180 46 O23 2py -0.5403 -1.4599 -0.8696 -0.7329 0.1758 2.2675 0.5819 -1.3862 -1.4268 1.7967 47 N1 1s -0.0184 0.1038 -0.0259 0.0760 -0.0627 0.0362 0.0363 0.0089 -0.0056 -0.0731 48 N1 2px 0.3643 -0.0822 -0.1553 -0.1164 -0.1619 -0.0397 -0.0710 -0.1436 0.1019 0.0312 49 N1 2px 1.0172 -0.2355 -0.8004 -0.4079 -0.6210 -0.3382 -0.9673 -1.8988 0.5979 1.0030 50 N1 2py 0.0219 -0.1400 -0.0585 -0.2022 0.1180 -0.0687 -0.1274 0.1007 -0.0726 -0.0984 51 N1 2py 0.3204 -0.3990 0.1435 -0.7140 1.2441 -0.5931 -1.7277 1.3238 -0.3040 -0.0463 52 N1 2pz -0.0832 -0.0238 0.2264 -0.2183 -0.0306 -0.0038 0.2861 -0.0506 -0.1025 -0.1413 53 N1 2pz -0.2685 -0.2133 0.8550 -1.3459 0.4085 -0.6601 2.4213 -0.7073 -0.3630 0.0834 54 N2 1s 0.0173 0.0517 0.0274 0.0374 0.0629 0.0178 0.0186 -0.0084 0.0059 0.0731 55 N2 2px 0.2046 0.0826 -0.1245 0.1179 0.0217 0.0396 0.0732 0.0179 -0.0126 -0.0684 56 N2 2px 0.7848 0.2353 -0.2606 0.4114 0.7608 0.3371 0.9912 0.2307 0.0317 0.4623 57 N2 2pz 0.0960 -0.0102 -0.2307 -0.1060 0.0291 -0.0027 0.1430 0.0553 0.1018 0.1408 58 N2 2pz 0.2965 -0.1000 -0.8753 -0.6589 -0.4210 -0.3328 1.1996 0.7495 0.3475 -0.0829 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.3410 0.6515 0.7802 0.8351 0.9082 1.1513 1.1943 1.2353 1.2764 1.3166 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.1197 0.0443 0.0003 0.0020 -0.0003 -0.0002 -0.0132 0.0000 -0.0003 0.0185 2 FE 1s 0.2300 0.1852 0.0010 0.0706 0.0011 -0.0014 -0.0315 -0.0004 -0.0015 0.0890 3 FE 1s 0.4891 -0.2381 -0.0011 -0.2720 -0.0067 0.0028 -0.0565 0.0010 0.0024 -0.1512 4 FE 1s -3.6300 2.3142 0.0049 0.0036 0.0074 0.0105 1.8858 -0.0083 -0.0073 1.3630 5 FE 1s -0.2217 -0.4367 -0.0012 -0.0193 -0.0039 0.0069 0.4511 0.0016 0.0081 -0.6149 6 FE 1s 0.3108 -0.2138 -0.0005 -0.0013 0.0005 -0.0026 -0.2444 -0.0001 -0.0022 0.1339 7 FE 2px -0.0001 0.0001 -0.0269 0.0002 -0.0139 -0.0119 0.0001 -0.0148 0.0036 -0.0002 8 FE 2px -0.0006 0.0006 -0.2029 0.0017 -0.1049 -0.0909 0.0005 -0.1136 0.0283 -0.0018 9 FE 2px -0.0002 -0.0003 0.1230 -0.0007 0.0502 0.0941 -0.0007 0.0857 -0.0094 0.0016 10 FE 2px -0.0021 0.0007 -0.0773 -0.0040 0.0883 -0.8508 0.0055 0.0228 0.3652 0.0083 11 FE 2px 0.0070 -0.0014 0.6155 -0.0106 0.6313 0.4703 0.0001 0.3014 -0.7182 -0.0090 12 FE 2pz -0.0186 0.0384 0.0001 -0.0023 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0026 13 FE 2pz -0.1374 0.2876 0.0006 -0.0173 -0.0002 0.0000 -0.0436 0.0002 0.0001 -0.0205 14 FE 2pz -0.1831 -0.1379 -0.0002 0.1231 0.0020 -0.0002 0.0442 -0.0002 -0.0003 0.0287 15 FE 2pz 2.6434 -0.0711 0.0003 -0.0957 -0.0026 -0.0068 -0.9303 0.0025 0.0000 -0.3340 16 FE 2pz -0.3300 -0.5085 -0.0023 -0.7530 -0.0114 0.0031 0.1071 0.0034 0.0095 -0.9902 17 FE 3d0 0.0325 -0.2279 0.0007 0.8468 0.0143 -0.0021 0.1065 -0.0005 0.0002 -0.0630 18 FE 3d0 0.1508 0.3615 -0.0015 -1.5603 -0.0253 0.0037 -0.1275 0.0006 -0.0006 0.1566 19 FE 3d0 -1.8299 -0.6491 0.0020 2.0336 0.0336 -0.0082 -0.2320 0.0038 0.0077 -1.2363 20 FE 3d1+ 0.0002 -0.0008 0.3320 0.0051 -0.4571 -0.5326 0.0061 0.0385 -0.1936 -0.0065 21 FE 3d1+ 0.0009 0.0022 -1.0150 -0.0074 0.8279 1.2851 -0.0145 -0.0734 0.4019 0.0152 22 FE 3d1+ -0.0059 -0.0040 1.0770 0.0103 -0.7571 -0.1950 0.0035 0.4890 -0.2063 -0.0035 23 FE 3d2+ -0.0011 -0.0008 0.0580 0.0106 -0.6222 0.4943 -0.0059 0.1113 0.1647 0.0064 24 FE 3d2+ 0.0019 0.0026 0.1444 -0.0285 1.4344 -1.1625 0.0138 -0.2526 -0.4043 -0.0165 25 FE 3d2+ 0.0012 -0.0031 -0.5661 0.0402 -2.0471 0.6868 -0.0100 0.7444 0.2540 0.0302 26 FE 4f0 0.0063 -0.0043 0.0005 0.0109 0.0004 0.0004 -0.0012 0.0006 -0.0002 0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0028 0.0030 -0.0002 0.0000 -0.0067 0.0004 28 FE 4f2+ 0.0003 0.0000 -0.0006 -0.0001 -0.0034 -0.0074 0.0001 -0.0060 0.0020 -0.0005 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0006 0.0002 0.0030 30 H1 1s 0.0298 0.0833 0.1699 -0.0908 0.0359 -0.4431 0.7677 0.0761 0.7494 0.1145 31 H1 1s 1.4523 -0.3379 -0.1432 0.1142 0.2246 1.1921 -1.3794 -0.0540 -1.5557 -0.4360 32 H2 1s 0.0580 0.1674 -0.1701 -0.1783 -0.0419 0.4653 1.5366 -0.0812 -0.7417 0.1617 33 H2 1s 2.8762 -0.6748 0.1422 0.2350 -0.2187 -1.2288 -2.7573 0.0649 1.5500 -0.7287 34 O1 1s -0.0290 -0.0137 0.0182 0.0132 -0.0009 -0.1757 0.0217 -0.0152 0.0259 0.0250 35 O1 1s -0.0511 -0.0376 0.2484 -0.1201 0.0821 -0.0671 0.2187 -0.0132 0.3323 -0.0095 36 O1 2px -0.2474 0.0903 0.0843 -0.0381 -0.0655 -0.0116 -0.2541 0.0603 -0.3760 -0.0975 37 O1 2px -0.7241 0.0356 0.1153 0.1002 0.0151 -0.5093 0.2346 -0.1419 0.2692 0.1920 38 O1 2px -1.4567 0.2704 -0.0029 0.1342 -0.0636 -1.0780 0.7971 -0.1291 1.0869 0.0700 39 O23 1s -0.0596 -0.0275 -0.0185 0.0278 0.0024 0.1757 0.0386 0.0147 -0.0266 0.0505 40 O23 1s -0.0871 -0.0740 -0.2490 -0.2349 -0.0882 0.0747 0.4404 0.0122 -0.3290 -0.0370 41 O23 2px 0.2461 -0.0898 -0.2266 0.0355 0.2138 -0.0341 0.2588 0.0456 -0.1637 0.0808 42 O23 2px 0.7201 -0.0358 0.3419 -0.1009 -0.1915 -0.1473 -0.2324 0.0264 0.1047 -0.1809 43 O23 2px 1.4347 -0.2696 -0.6093 -0.1081 -1.5033 -0.5080 -0.7974 0.0056 0.9143 -0.0051 44 O23 2py 0.4265 -0.1571 0.2277 0.0686 -0.1980 0.0139 0.4454 0.0409 -0.3388 0.1478 45 O23 2py 1.2484 -0.0603 -0.0650 -0.1801 0.1204 -0.5066 -0.3977 -0.1760 0.2549 -0.3256 46 O23 2py 2.4953 -0.4647 0.3460 -0.2514 0.7848 -0.9726 -1.3708 -0.1467 0.7193 -0.0617 47 N1 1s -0.0281 0.1301 -0.1227 0.0434 -0.0505 -0.0190 -0.0025 -0.0132 0.0122 0.0248 48 N1 2px -0.0893 -0.5754 0.0329 -0.1471 0.2360 0.0201 -0.0318 1.2902 -0.7916 0.3982 49 N1 2px 0.0369 0.5102 -0.8002 0.3779 0.2558 0.0307 -0.1202 -1.2306 0.6963 -0.3683 50 N1 2py -0.1553 -0.9978 0.6937 -0.2521 0.1626 0.3798 -0.0662 -1.0405 0.0394 0.6547 51 N1 2py 0.0615 0.8778 -0.7424 0.6762 -0.7222 -0.0823 -0.2044 0.8600 0.2668 -0.5824 52 N1 2pz -0.0784 -0.5079 0.3947 -0.2481 0.2130 0.2628 0.2199 0.5621 0.4990 -1.3959 53 N1 2pz 0.7806 1.4739 -0.8090 -0.0500 -0.1819 -0.1422 -0.0030 -0.5231 -0.1555 1.9512 54 N2 1s -0.0144 0.0646 0.1234 0.0202 0.0513 0.0190 -0.0013 0.0131 -0.0126 0.0120 55 N2 2px 0.0897 0.5734 0.6225 0.1401 0.2634 0.3409 0.0322 -0.2522 -0.3516 -0.3708 56 N2 2px -0.0384 -0.5044 -1.0491 -0.3723 -0.5159 -0.0501 0.1160 0.1257 0.5729 0.3441 57 N2 2pz -0.0395 -0.2523 -0.3971 -0.1197 -0.2184 -0.2583 0.1126 -0.5561 -0.4795 -0.6861 58 N2 2pz 0.3910 0.7341 0.8138 -0.0307 0.1796 0.1418 -0.0004 0.5137 0.1303 0.9580 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.3251 1.3324 1.4404 1.6443 2.3033 2.4583 2.7245 2.7725 3.3542 5.0871 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0005 0.0000 0.0003 0.0559 -0.3832 0.0002 -0.5991 -0.0045 -0.7322 0.0053 2 FE 1s 0.0028 0.0001 0.0007 0.0830 -1.5410 0.0009 -2.4540 -0.0185 -3.3703 0.0262 3 FE 1s -0.0050 -0.0006 0.0008 0.4879 1.3180 -0.0005 2.1012 0.0159 4.1491 -0.0360 4 FE 1s 0.0321 0.0006 -0.0063 -3.0412 -1.5940 -0.0004 -0.8555 -0.0072 -4.9537 0.1266 5 FE 1s -0.0169 0.0013 -0.0008 0.1522 1.1693 -0.0002 0.4658 0.0037 0.9091 -0.0335 6 FE 1s 0.0038 -0.0006 0.0006 0.1467 -0.1537 0.0000 0.0556 0.0004 -0.0243 -0.0033 7 FE 2px 0.0041 -0.0104 0.0871 -0.0003 0.0000 0.2075 0.0005 -0.0554 -0.0001 -0.0014 8 FE 2px 0.0314 -0.0804 0.6748 -0.0022 0.0003 1.6780 0.0042 -0.4551 -0.0004 -0.0128 9 FE 2px -0.0185 0.1199 -0.6240 0.0022 -0.0002 -2.1189 -0.0043 0.4346 0.0002 0.0207 10 FE 2px -0.3196 -0.5005 0.9070 -0.0031 -0.0010 0.9931 -0.0096 1.4320 0.0005 -0.0116 11 FE 2px 0.1856 0.3106 0.4175 -0.0009 -0.0001 0.2794 -0.0017 0.2907 0.0002 -0.0160 12 FE 2pz -0.0001 0.0000 0.0001 0.0410 -0.1936 -0.0001 0.1220 0.0007 0.0134 0.0000 13 FE 2pz -0.0006 -0.0002 0.0006 0.3209 -1.5551 -0.0005 0.9987 0.0060 0.1127 0.0006 14 FE 2pz 0.0009 0.0002 -0.0011 -0.4698 1.9373 0.0005 -1.1935 -0.0073 -0.3853 -0.0004 15 FE 2pz -0.0073 -0.0006 0.0057 2.1553 -1.1682 0.0009 -0.3008 -0.0024 2.4982 -0.0326 16 FE 2pz -0.0244 0.0028 -0.0017 -0.2205 0.0360 0.0003 -0.2566 -0.0022 0.1281 0.0227 17 FE 3d0 -0.0010 0.0007 0.0005 0.1299 -0.0360 0.0000 0.0177 0.0002 0.0260 -0.0062 18 FE 3d0 0.0029 -0.0012 -0.0009 -0.2708 0.0028 0.0000 0.0770 0.0004 0.0187 0.0187 19 FE 3d0 -0.0267 0.0054 -0.0067 -2.0237 0.1057 -0.0006 -0.3270 -0.0029 -1.0166 -0.0331 20 FE 3d1+ 0.1704 -0.1758 0.1168 -0.0002 -0.0001 -0.0421 -0.0010 0.1528 0.0002 -0.0019 21 FE 3d1+ -0.3656 0.6313 -0.8949 0.0022 0.0005 0.3516 0.0065 -0.9129 -0.0006 -0.0037 22 FE 3d1+ 0.1614 0.2474 0.0492 0.0006 0.0005 -0.4354 0.0046 -0.6843 -0.0002 0.0060 23 FE 3d2+ -0.1854 -0.1375 -0.0604 -0.0001 -0.0003 0.0017 0.0001 -0.0779 -0.0003 0.0017 24 FE 3d2+ 0.4798 0.2832 0.5660 -0.0010 0.0004 -0.1317 -0.0029 0.5068 0.0005 -0.0033 25 FE 3d2+ -0.9112 0.6908 -0.9562 0.0022 -0.0013 0.7971 -0.0040 0.4596 -0.0001 -0.0204 26 FE 4f0 -0.0003 -0.0003 0.0004 0.0172 -0.0140 0.0006 -0.0353 -0.0009 0.1427 0.5467 27 FE 4f1+ 0.0002 0.0084 -0.0273 0.0003 0.0000 0.0196 0.0009 -0.0673 -0.0009 0.9566 28 FE 4f2+ 0.0001 0.0122 0.0240 0.0002 -0.0009 -0.0033 -0.0004 0.1007 -0.0006 0.7265 29 FE 4f3+ 0.0004 -0.0002 -0.0001 0.0145 -0.0200 0.0000 -0.0382 -0.0008 0.1328 -0.5081 30 H1 1s -0.6264 0.0994 -0.5396 0.3731 0.0402 0.3189 -0.0895 0.0097 0.0982 -0.0066 31 H1 1s 1.4606 0.2086 -0.2318 0.9568 0.2220 0.4990 0.1970 0.3304 0.2948 -0.0506 32 H2 1s 0.6266 -0.0992 0.5428 0.7430 0.0807 -0.3183 -0.1789 -0.0113 0.1965 0.0080 33 H2 1s -1.4804 -0.2105 0.2386 1.9103 0.4443 -0.4987 0.4001 -0.3251 0.5898 0.0069 34 O1 1s -0.0038 -0.1222 0.0534 -0.2823 -0.4541 -0.5271 -0.6874 -1.7154 0.9534 0.0156 35 O1 1s -0.1452 -0.0410 0.1226 -0.1806 -0.8529 -1.2801 -0.9955 -2.9137 1.9029 0.0384 36 O1 2px 0.2789 0.1057 -0.6677 0.5231 0.0601 0.3171 -0.1783 -0.1707 0.1907 -0.0130 37 O1 2px -0.2003 -0.4281 1.5918 -1.6423 -0.0477 -0.8259 0.4010 0.6314 -1.0891 0.0418 38 O1 2px -0.8342 -0.2512 -0.1899 -0.7345 -0.2107 -0.5750 -0.3760 -0.5442 -0.3957 0.0492 39 O23 1s 0.0060 0.1235 -0.0551 -0.5652 -0.9116 0.5281 -1.4109 1.6991 1.9073 -0.0285 40 O23 1s 0.1425 0.0434 -0.1234 -0.3627 -1.7121 1.2821 -2.0518 2.8899 3.8072 -0.0605 41 O23 2px 0.1657 -1.1113 -0.5737 -0.5202 -0.0601 0.2115 0.1792 0.0456 -0.1907 0.0133 42 O23 2px -0.1196 1.6425 1.0334 1.6364 0.0478 -0.5818 -0.4045 -0.1470 1.0894 -0.0285 43 O23 2px -1.2102 -0.4989 -1.1634 0.7372 0.2108 -0.3190 0.3813 -0.3734 0.3953 0.0098 44 O23 2py 0.2322 0.7642 -0.4441 -0.9009 -0.1036 0.2432 0.3129 -0.2194 -0.3303 -0.0164 45 O23 2py -0.1794 -1.4443 1.2563 2.8331 0.0814 -0.6152 -0.7088 0.8051 1.8871 0.0262 46 O23 2py -0.2641 -0.0064 0.4589 1.2717 0.3666 -0.4801 0.6608 -0.4023 0.6852 -0.0093 47 N1 1s -0.0039 0.0217 -0.0268 -0.0208 -0.0126 0.0029 0.0019 -0.0148 -0.0003 0.0072 48 N1 2px -0.9037 -0.0174 0.1883 0.1336 -0.0913 0.0776 0.0199 -0.0280 -0.0143 0.0034 49 N1 2px 1.0424 -0.2592 -0.2366 -0.3633 -0.1195 -0.4936 -0.1580 -0.3358 -0.1690 0.0013 50 N1 2py -0.0408 -0.1554 -0.0607 0.2323 -0.1581 0.0681 0.0345 -0.0585 -0.0247 -0.0021 51 N1 2py -0.3042 0.5319 -0.2696 -0.6299 -0.2081 0.3068 -0.2788 0.1325 -0.2928 -0.0026 52 N1 2pz 0.5375 -0.0416 0.0703 -0.0684 -0.1318 0.0700 -0.0094 -0.0597 -0.0469 0.0041 53 N1 2pz -0.5693 -0.1771 -0.1719 0.6100 0.1434 0.0772 0.2238 0.2167 -0.2624 0.0060 54 N2 1s 0.0049 -0.0218 0.0267 -0.0105 -0.0063 -0.0028 0.0007 0.0145 0.0002 -0.0197 55 N2 2px -0.5150 -0.1401 0.0393 -0.1345 0.0913 0.0978 -0.0192 -0.0651 0.0142 0.0012 56 N2 2px 0.2806 0.3273 -0.3479 0.3652 0.1199 0.0190 0.1606 -0.0493 0.1690 0.0015 57 N2 2pz -0.5888 0.0477 -0.0726 -0.0342 -0.0660 -0.0700 -0.0053 0.0595 -0.0234 -0.0058 58 N2 2pz 0.6389 0.1680 0.1776 0.3050 0.0721 -0.0772 0.1143 -0.2132 -0.1313 0.0194 Orbital 51 52 53 54 55 56 57 58 Energy 5.0874 5.1576 5.1746 5.4671 5.6433 40.2772 40.3314 56.2855 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0077 0.0045 0.0888 -0.0051 -0.0006 0.0000 0.0053 2.3947 2 FE 1s -0.0379 0.0228 0.4558 -0.0057 -0.0029 -0.0001 -0.0388 2.3098 3 FE 1s 0.0507 -0.0338 -0.6811 -0.0642 0.0043 0.0002 0.0660 -1.3362 4 FE 1s -0.1910 0.0463 1.0195 0.4145 -0.0068 0.0001 0.0417 0.9406 5 FE 1s 0.0562 -0.0033 -0.0748 -0.0758 0.0006 -0.0004 -0.1255 -0.2734 6 FE 1s 0.0041 -0.0005 -0.0147 0.0093 0.0001 0.0001 0.0321 0.0089 7 FE 2px -0.0010 0.0054 -0.0004 0.0000 0.0064 1.7578 -0.0055 0.0000 8 FE 2px -0.0088 0.0508 -0.0029 0.0004 0.0624 1.1216 -0.0035 0.0000 9 FE 2px 0.0133 -0.0550 0.0026 -0.0004 -0.0970 -0.5832 0.0018 0.0000 10 FE 2px -0.0041 -0.3264 0.0197 -0.0043 0.3624 0.1511 -0.0005 0.0000 11 FE 2px -0.0066 -0.0215 0.0011 0.0000 -0.1067 0.0320 -0.0001 0.0000 12 FE 2pz -0.0003 0.0000 -0.0004 -0.0147 0.0000 0.0055 1.7604 -0.0188 13 FE 2pz -0.0031 0.0006 -0.0030 -0.1408 -0.0002 0.0035 1.1341 -0.0323 14 FE 2pz 0.0038 0.0011 0.0630 0.2600 0.0000 -0.0019 -0.6113 0.0633 15 FE 2pz 0.0386 -0.0243 -0.6474 -0.8098 0.0031 0.0007 0.2380 -0.2448 16 FE 2pz -0.0345 -0.0032 0.0021 0.0679 -0.0002 -0.0001 -0.0417 0.0014 17 FE 3d0 0.0097 -0.0007 -0.0171 -0.0080 0.0002 0.0000 0.0049 -0.0024 18 FE 3d0 -0.0299 0.0012 0.0307 0.0036 -0.0004 0.0000 0.0093 -0.0125 19 FE 3d0 0.0613 0.0134 0.3033 0.1466 -0.0013 -0.0004 -0.1281 0.1607 20 FE 3d1+ -0.0010 -0.0319 0.0021 -0.0004 0.0175 -0.0058 0.0000 0.0000 21 FE 3d1+ -0.0042 0.2094 -0.0127 0.0025 -0.1528 0.0500 -0.0002 0.0000 22 FE 3d1+ 0.0011 0.1237 -0.0040 0.0008 0.4117 -0.0409 0.0001 0.0000 23 FE 3d2+ 0.0011 0.0197 -0.0013 0.0002 -0.0139 0.0012 0.0000 0.0000 24 FE 3d2+ -0.0015 -0.1296 0.0079 -0.0016 0.1168 -0.0187 0.0001 0.0000 25 FE 3d2+ -0.0067 0.0139 -0.0021 0.0014 -0.6699 0.0523 -0.0002 0.0000 26 FE 4f0 -0.8615 0.0368 0.9628 0.1209 -0.0123 0.0000 -0.0012 0.0058 27 FE 4f1+ 0.6062 -0.8461 0.0331 -0.0102 0.0096 -0.0029 0.0000 0.0000 28 FE 4f2+ 0.4352 1.1287 -0.0674 0.0135 0.0347 0.0021 0.0000 0.0000 29 FE 4f3+ 0.8371 0.0632 1.0056 0.1090 -0.0011 0.0001 -0.0012 0.0045 30 H1 1s -0.0057 0.0255 -0.0358 -0.0176 -0.0474 0.0226 -0.0046 -0.0058 31 H1 1s -0.0023 0.0675 -0.0973 -0.1499 -0.0191 0.0446 0.0175 -0.0719 32 H2 1s 0.0019 -0.0304 -0.0668 -0.0364 0.0479 -0.0226 -0.0090 -0.0117 33 H2 1s 0.0643 -0.0755 -0.1839 -0.3023 0.0206 -0.0444 0.0355 -0.1438 34 O1 1s 0.0129 0.2038 -0.2354 -0.0596 0.0895 0.0007 -0.0002 -0.0390 35 O1 1s 0.0273 0.3590 -0.4778 -0.1531 0.2732 -0.0585 0.0376 -0.1183 36 O1 2px -0.0058 0.0675 -0.0643 -0.0326 -0.0211 0.0242 -0.0081 -0.0102 37 O1 2px 0.0091 -0.2464 0.3312 0.1954 0.1105 -0.0789 -0.0079 0.1082 38 O1 2px -0.0084 0.0182 0.0847 0.1574 0.2428 -0.0625 -0.0324 0.1100 39 O23 1s -0.0002 -0.2372 -0.4358 -0.1257 -0.0856 -0.0007 -0.0005 -0.0780 40 O23 1s -0.0086 -0.4268 -0.8944 -0.3174 -0.2654 0.0589 0.0747 -0.2366 41 O23 2px 0.0045 0.0389 0.0584 0.0338 0.0116 0.0122 0.0080 0.0102 42 O23 2px 0.0034 -0.1018 -0.3112 -0.1994 -0.0034 -0.0479 0.0083 -0.1082 43 O23 2px 0.0402 0.0896 -0.0907 -0.1564 -0.1470 -0.0740 0.0329 -0.1100 44 O23 2py -0.0161 0.0650 0.1017 0.0587 -0.0323 0.0210 0.0139 0.0176 45 O23 2py 0.0526 -0.2748 -0.5350 -0.3468 0.1357 -0.0634 0.0143 -0.1875 46 O23 2py 0.0535 -0.0366 -0.1446 -0.2742 0.3668 -0.0291 0.0566 -0.1905 47 N1 1s 0.0277 -0.0091 -0.1921 1.6713 -1.2260 -0.0085 -0.0259 -0.0046 48 N1 2px 0.0032 0.0082 -0.0147 0.0934 -0.0453 0.0069 0.0074 0.0025 49 N1 2px -0.0025 0.0282 0.0441 -0.1059 0.0301 -0.0543 -0.0036 0.0506 50 N1 2py -0.0005 0.0093 -0.0253 0.1616 -0.0986 0.0064 0.0129 0.0044 51 N1 2py 0.0053 -0.0051 0.0810 -0.1835 -0.0670 0.0298 -0.0067 0.0876 52 N1 2pz 0.0051 0.0081 -0.0036 0.1209 -0.0669 0.0068 0.0069 0.0064 53 N1 2pz -0.0364 -0.0357 0.0033 -0.0436 -0.0354 0.0053 0.0313 0.0202 54 N2 1s -0.0127 -0.0352 -0.0815 0.8328 1.2313 0.0084 -0.0130 -0.0023 55 N2 2px 0.0008 0.0166 0.0125 -0.0929 -0.1088 0.0090 -0.0075 -0.0025 56 N2 2px -0.0023 -0.0007 -0.0461 0.1062 -0.0417 -0.0013 0.0038 -0.0506 57 N2 2pz -0.0027 -0.0104 -0.0004 0.0602 0.0672 -0.0068 0.0035 0.0032 58 N2 2pz -0.0080 0.0409 -0.0014 -0.0213 0.0351 -0.0051 0.0157 0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1127 -1.5364 -0.9096 -0.7962 -0.7476 -0.7162 0.0000 0.0000 -0.1550 -0.0706 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0165 0.9619 0.0000 0.0000 1 FE 2py -0.1580 -0.0091 0.0130 -0.0116 -0.0045 0.0000 0.0009 0.0024 0.0055 -0.0048 2 FE 2py -1.0478 -0.0636 0.0930 -0.0828 -0.0322 -0.0001 0.0069 0.0176 0.0402 -0.0346 3 FE 2py -0.5507 -0.0196 0.0317 -0.0658 -0.0490 -0.0003 -0.0109 -0.0066 -0.0187 -0.0267 4 FE 2py -0.0049 0.0471 -0.0749 0.1102 0.0598 0.0002 0.0179 -0.0072 0.5440 1.0360 5 FE 2py -0.0002 -0.0026 -0.0068 0.2229 0.2123 0.0019 0.0533 0.0467 -1.8969 -1.4378 6 FE 3d2- -0.0010 -0.0200 0.0425 0.0879 -0.0347 -0.0009 -1.2123 0.3752 -0.0224 0.0552 7 FE 3d2- -0.0005 -0.0174 0.0180 0.0846 -0.0115 -0.0005 -0.3208 0.1049 -0.0161 -0.0375 8 FE 3d2- 0.0012 -0.0077 0.0445 0.1749 0.1446 0.0009 0.0934 0.0668 0.0880 0.9317 9 FE 3d1- -0.0012 -0.0318 0.1216 0.0504 0.0794 0.0010 -0.3976 -1.2109 0.0086 0.0403 10 FE 3d1- -0.0005 -0.0308 0.0646 0.0668 0.0910 0.0012 -0.0963 -0.3127 -0.0334 -0.0469 11 FE 3d1- -0.0016 0.0009 0.0282 0.1443 0.1455 0.0014 0.0610 0.0718 0.2557 -0.1878 12 FE 4f3- 0.0019 0.0001 0.0000 0.0004 0.0004 -0.0035 0.0001 0.0001 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0023 -0.0014 0.0038 0.0000 -0.0012 -0.0002 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0004 -0.0001 -0.0002 0.0012 15 H2 1s -0.0003 -0.1722 -0.3298 -0.0189 0.0719 0.0007 -0.0350 -0.0462 0.0074 -0.0670 16 H2 1s -0.0012 -0.0211 -0.1369 -0.1610 -0.0901 -0.0007 -0.0706 -0.0671 0.1311 0.6381 17 O1 2py -0.0008 0.0038 -0.0696 0.2767 -0.3691 -0.3628 0.0458 -0.0601 0.0511 0.0715 18 O1 2py -0.0016 0.0012 -0.0535 0.2174 -0.3191 -0.3067 0.0421 -0.0630 0.0081 0.0853 19 O1 2py -0.0002 0.0008 -0.0105 -0.0984 -0.1838 -0.0880 -0.0386 -0.0439 0.3546 -0.3653 20 O23 1s -0.0067 0.6253 -0.0951 -0.0502 0.0177 -0.0001 -0.0782 -0.0657 0.0666 -0.0871 21 O23 1s 0.0103 -0.7354 0.1698 -0.0165 -0.1764 -0.0019 0.1282 0.0915 -0.3572 0.0742 22 O23 2px 0.0039 0.0238 0.4054 -0.2140 0.2677 -0.6137 0.0053 0.1011 0.0091 -0.1546 23 O23 2px 0.0032 0.0026 0.3347 -0.1954 0.2090 -0.5184 0.0144 0.1082 0.0974 -0.1360 24 O23 2px 0.0001 0.0105 0.0631 -0.0081 0.0730 -0.1476 0.0309 0.0366 0.0668 1.9426 25 O23 2py 0.0054 0.0494 0.5608 0.1920 -0.3030 0.3530 0.1006 0.0552 0.1186 -0.1250 26 O23 2py 0.0019 0.0077 0.4703 0.1037 -0.2994 0.2974 0.1089 0.0619 0.1858 -0.0652 27 O23 2py 0.0000 0.0195 0.0888 -0.2093 -0.2475 0.0836 -0.0237 -0.0241 0.8200 2.6317 28 N1 1s -0.0028 -0.0014 0.0102 0.1495 0.1248 0.0010 0.0215 0.0238 0.0369 -0.0064 29 N1 2px 0.0019 0.0004 -0.0239 -0.3809 -0.3176 -0.0074 -0.0729 -0.0637 0.0421 -0.0920 30 N1 2px 0.0015 0.0042 -0.0310 -0.4003 -0.3185 0.0002 -0.1060 -0.1021 0.1763 -0.4718 31 N1 2py 0.0032 0.0019 -0.0419 -0.6525 -0.5385 -0.0016 -0.1170 -0.1188 -0.0615 0.0845 32 N1 2py 0.0048 -0.0094 -0.0361 -0.8043 -0.6594 -0.0068 -0.2038 -0.1905 0.1862 0.3993 33 N1 2pz 0.0027 0.0006 -0.0314 -0.5496 -0.4399 -0.0035 -0.0953 -0.1005 0.0196 0.1667 34 N1 2pz 0.0033 -0.0010 -0.0383 -0.5809 -0.5092 -0.0043 -0.1558 -0.1453 0.1489 0.5158 35 N2 2py -0.0001 0.0006 -0.0003 0.0034 0.0057 -0.0027 0.0045 -0.0043 -0.0666 0.1211 36 N2 2py 0.0013 -0.0083 0.0089 -0.0560 -0.0544 0.0010 -0.0102 -0.0068 -0.0577 0.6058 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0091 -0.0016 0.0531 0.0729 0.1259 0.2107 0.2181 0.2873 0.7794 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0019 -0.0099 -0.0003 -0.0033 0.0000 0.0276 0.0079 -0.0009 0.0172 0.0269 2 FE 2py -0.0135 -0.0720 -0.0019 -0.0240 0.0003 0.2025 0.0577 -0.0067 0.1271 0.2031 3 FE 2py -0.0148 -0.0256 -0.0007 0.0103 0.0000 0.1544 0.0519 -0.0540 0.0824 -0.1238 4 FE 2py -0.1217 0.5806 0.0144 0.0403 -0.0018 -2.4472 -0.7877 1.1489 0.1102 0.0775 5 FE 2py 0.7344 -2.0930 -0.0509 -1.4581 0.0087 -0.0374 0.0296 -0.8364 -1.5171 -0.6134 6 FE 3d2- 0.0425 0.0428 0.0013 0.0341 0.0000 0.0371 0.1484 0.0271 -0.0717 0.0566 7 FE 3d2- 0.0491 0.0523 0.0016 0.0656 -0.0004 -0.0643 0.1503 -0.0642 -0.0476 0.1426 8 FE 3d2- -0.4053 -0.9062 -0.0255 -0.9845 0.0044 0.1869 -3.2133 -0.3568 2.0548 -0.5645 9 FE 3d1- -0.0824 -0.0355 -0.0011 -0.0151 0.0000 0.0653 -0.0624 -0.0794 -0.0787 -0.3259 10 FE 3d1- -0.0246 -0.0320 -0.0009 -0.0249 -0.0001 -0.0996 -0.1295 -0.0493 -0.0633 1.0201 11 FE 3d1- 0.1098 0.6492 0.0172 0.9379 -0.0060 -0.0952 2.0709 -0.3694 1.3884 -1.0808 12 FE 4f3- -0.0006 0.0002 0.0021 -0.0004 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0018 -0.0001 0.0004 -0.0007 0.0023 0.0024 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0015 0.0000 0.0019 0.0000 -0.0062 0.0018 -0.0039 15 H2 1s 0.0795 0.0155 0.0006 -0.0688 0.0007 0.0248 0.0273 0.3052 0.0382 0.2952 16 H2 1s -0.4130 0.3001 0.0066 -0.1226 0.0032 0.3926 -0.1492 4.0781 1.2642 -0.2503 17 O1 2py 0.0486 -0.0879 -0.0692 -0.0783 0.0674 0.0203 0.1621 -0.0104 0.0380 0.1789 18 O1 2py 0.0738 -0.1441 -0.1479 -0.1603 0.2057 -0.0054 0.4378 -0.0618 0.0330 -0.1885 19 O1 2py -0.1653 1.3542 0.6952 1.7418 -1.3215 0.6035 1.1244 0.4371 0.0484 0.4020 20 O23 1s 0.0575 -0.0754 -0.0020 -0.0554 0.0005 0.0875 0.0409 0.0633 0.1341 0.0323 21 O23 1s -0.0508 0.1669 0.0048 0.1864 -0.0020 -0.9649 -0.1497 -0.5963 -1.9555 0.4313 22 O23 2px 0.0471 0.0930 -0.1137 0.0073 0.1157 -0.0401 -0.1856 0.2018 0.0056 -0.2290 23 O23 2px 0.0622 0.1777 -0.2459 -0.0035 0.3543 -0.0824 -0.5519 0.6817 -0.0209 0.0637 24 O23 2px -1.0160 -0.5747 1.1278 -0.8785 -2.2673 -0.1815 -1.3929 1.4298 1.7890 -0.3477 25 O23 2py 0.1783 -0.0255 0.0667 -0.1462 -0.0657 -0.0279 0.0029 0.3289 0.0867 -0.0381 26 O23 2py 0.2549 -0.0026 0.1448 -0.3332 -0.2014 -0.1529 -0.0818 1.0582 0.0285 -0.2681 27 O23 2py -2.0932 1.8164 -0.6196 2.0072 1.3000 0.8850 -0.1632 3.3455 3.1990 0.2031 28 N1 1s -0.0218 -0.0311 -0.0008 -0.0466 0.0005 0.1088 0.0143 0.0100 -0.1268 0.2130 29 N1 2px -0.2488 0.0153 0.3524 -0.0534 0.3100 -0.1198 0.1023 0.0731 -0.0975 -0.6955 30 N1 2px -0.6220 0.2969 1.0299 0.1646 1.2882 -1.2392 1.3468 0.3029 -0.0466 0.7455 31 N1 2py -0.0184 0.3993 -0.1931 -0.2204 -0.1778 0.0252 -0.0254 -0.0168 -0.0808 -0.8369 32 N1 2py -0.0743 1.4048 -0.5543 -0.6241 -0.7429 -0.8051 -0.3324 -0.2426 0.9549 1.6639 33 N1 2pz 0.2115 -0.1581 -0.0041 0.3963 -0.0019 0.0494 -0.0940 0.1774 -0.2436 -0.6846 34 N1 2pz 0.5980 -0.4948 -0.0134 1.5017 -0.0088 -0.7270 -1.2713 0.6119 0.1511 1.4072 35 N2 2py 0.2038 0.1701 0.2086 -0.0603 0.1798 0.1155 -0.1016 -0.0720 0.0442 0.1833 36 N2 2py 0.4937 0.3981 0.6030 -0.4398 0.7495 0.6682 -1.3339 -0.3850 0.5190 0.1869 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.9077 1.1512 1.2355 1.2648 1.2758 1.2933 1.3247 1.3330 1.4392 2.4539 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0140 -0.0119 -0.0149 -0.0002 0.0038 -0.0001 0.0042 -0.0108 -0.0873 0.2075 2 FE 2py 0.1062 -0.0909 -0.1144 -0.0013 0.0294 -0.0006 0.0321 -0.0831 -0.6765 1.6781 3 FE 2py -0.0515 0.0944 0.0870 0.0014 -0.0103 0.0001 -0.0191 0.1225 0.6269 -2.1194 4 FE 2py -0.0838 -0.8531 0.0212 -0.0055 0.3654 -0.0027 -0.3177 -0.5038 -0.9060 0.9881 5 FE 2py -0.6346 0.4687 0.2966 0.0044 -0.7208 0.0077 0.1813 0.3081 -0.4206 0.2784 6 FE 3d2- -0.6071 -0.4884 -0.1105 0.0011 -0.1638 0.0016 0.1841 0.1354 -0.0609 -0.0019 7 FE 3d2- 1.4317 1.1696 0.2559 -0.0022 0.4084 -0.0042 -0.4834 -0.2814 0.5674 0.1340 8 FE 3d2- -2.0448 -0.6945 -0.7437 -0.0048 -0.2559 0.0055 0.9167 -0.6946 -0.9538 -0.7974 9 FE 3d1- 0.4492 -0.5200 0.0363 -0.0006 -0.1914 0.0038 0.1666 -0.1732 -0.1155 -0.0423 10 FE 3d1- -0.8368 1.2817 -0.0696 0.0032 0.4052 -0.0090 -0.3642 0.6340 0.8922 0.3559 11 FE 3d1- 0.7588 -0.1919 0.4880 0.0040 -0.2102 0.0043 0.1579 0.2479 -0.0507 -0.4334 12 FE 4f3- 0.0000 -0.0004 0.0003 -0.0187 0.0003 0.0011 0.0002 0.0003 0.0000 -0.0003 13 FE 4f2- -0.0036 0.0075 0.0060 0.0002 -0.0018 0.0005 0.0004 -0.0120 0.0239 0.0035 14 FE 4f1- 0.0023 0.0027 0.0000 0.0000 -0.0067 0.0000 0.0015 0.0086 0.0267 0.0192 15 H2 1s 0.0650 0.7844 -0.1382 0.0027 -1.2951 0.0172 1.0789 -0.1770 -0.9361 -0.5533 16 H2 1s 0.3907 -2.0923 0.1026 -0.0112 2.6994 -0.0358 -2.5301 -0.3604 -0.4002 -0.8633 17 O1 2py -0.1641 -0.0228 0.0102 0.5534 0.0148 -0.1737 0.0158 -0.7797 0.1618 0.0355 18 O1 2py 0.1282 0.0743 0.0653 -0.7377 -0.0205 0.2135 -0.0080 1.2428 -0.1590 -0.1127 19 O1 2py 0.9792 0.0299 0.0428 0.5867 0.2543 0.0730 -0.5303 -0.2469 0.7164 -0.0199 20 O23 1s -0.0038 0.3061 0.0265 0.0009 -0.0445 -0.0002 0.0067 0.2121 0.0932 0.9046 21 O23 1s 0.1468 0.1217 0.0197 0.0005 -0.5751 0.0071 0.2477 0.0719 0.2120 2.2037 22 O23 2px 0.1998 0.0117 0.0398 0.9715 -0.3410 -0.3047 0.2290 0.7588 0.4375 0.2450 23 O23 2px -0.1206 -0.5074 -0.1764 -1.3013 0.2542 0.3794 -0.1702 -1.4394 -1.2409 -0.6210 24 O23 2px -0.7866 -0.9672 -0.1519 1.0176 0.7273 0.1234 -0.2604 -0.0102 -0.4558 -0.4793 25 O23 2py 0.0169 -0.0246 0.0949 -0.5562 -0.5589 0.1863 0.4266 -0.2212 1.0822 0.4951 26 O23 2py 0.0492 -0.7312 -0.1832 0.7419 0.3978 -0.2250 -0.3091 -0.0383 -2.4690 -1.3005 27 O23 2py 0.5946 -1.6157 -0.1624 -0.5974 1.7548 -0.0987 -1.5058 -0.4938 0.6453 -0.8705 28 N1 1s 0.0888 -0.0330 -0.0225 0.0002 0.0217 -0.0005 -0.0075 0.0378 0.0463 0.0049 29 N1 2px -0.1684 0.3839 -1.0466 0.4197 0.0682 1.3279 -0.0586 -0.1500 0.0627 0.0684 30 N1 2px 0.7338 -0.0773 0.8662 -0.4354 0.2476 -1.0622 -0.2896 0.5287 0.2655 0.3071 31 N1 2py -0.4324 0.4604 0.0868 -0.2453 -0.7396 -0.7670 -0.9796 -0.1946 -0.1155 0.1569 32 N1 2py 0.5983 -0.0543 -0.2326 0.2545 1.0044 0.6040 0.7158 0.3534 0.5438 -0.1384 33 N1 2pz -0.3791 0.4490 0.9784 0.0016 0.8313 0.0017 0.9874 -0.0809 -0.1256 0.1217 34 N1 2pz 0.3150 -0.2435 -0.9023 -0.0053 -0.2291 -0.0060 -1.0635 -0.2939 0.3077 0.1329 35 N2 2py -0.0704 -0.1010 0.9348 0.2491 -0.4043 0.7772 -0.4509 0.0377 -0.1132 0.0192 36 N2 2py -0.3366 0.0388 -0.8534 -0.2587 0.2676 -0.6157 0.6182 -0.2843 0.0431 -0.3352 Orbital 31 32 33 34 35 36 Energy 2.7716 5.0883 5.0933 5.1606 5.6424 40.2715 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0548 -0.0013 0.0009 -0.0052 -0.0064 1.7578 2 FE 2py -0.4496 -0.0126 0.0082 -0.0495 -0.0623 1.1216 3 FE 2py 0.4278 0.0225 -0.0120 0.0544 0.0969 -0.5832 4 FE 2py 1.4354 0.0003 0.0107 0.3269 -0.3627 0.1511 5 FE 2py 0.2921 -0.0157 0.0111 0.0201 0.1067 0.0320 6 FE 3d2- 0.0777 -0.0014 0.0013 0.0193 -0.0139 -0.0012 7 FE 3d2- -0.5074 0.0007 -0.0039 -0.1285 0.1170 0.0188 8 FE 3d2- -0.4606 0.0167 -0.0083 0.0087 -0.6700 -0.0523 9 FE 3d1- 0.1520 -0.0014 0.0016 0.0317 -0.0175 -0.0058 10 FE 3d1- -0.9127 -0.0095 0.0003 -0.2089 0.1530 0.0500 11 FE 3d1- -0.6858 0.0032 -0.0053 -0.1224 -0.4116 -0.0410 12 FE 4f3- -0.0009 0.7243 1.2145 -0.0290 0.0053 0.0000 13 FE 4f2- -0.1008 -0.6968 0.4427 1.1465 0.0331 -0.0021 14 FE 4f1- -0.0665 0.9949 -0.5736 0.8251 -0.0101 -0.0029 15 H2 1s -0.0188 0.0132 -0.0061 0.0456 -0.0824 -0.0391 16 H2 1s -0.5721 0.0671 -0.0404 0.1231 -0.0341 -0.0771 17 O1 2py 0.0862 0.0187 0.0055 -0.0012 -0.0151 0.0000 18 O1 2py -0.3061 -0.0373 -0.0115 -0.0273 0.0408 -0.0057 19 O1 2py -0.0715 0.0185 0.0103 -0.0532 0.1795 -0.0286 20 O23 1s 2.9644 -0.0220 0.0238 0.3731 0.1525 -0.0012 21 O23 1s 5.0397 -0.0565 0.0536 0.6631 0.4682 0.1016 22 O23 2px -0.2207 -0.0090 0.0321 -0.0602 0.0318 0.0210 23 O23 2px 0.8081 0.0286 -0.0660 0.2500 -0.1330 -0.0634 24 O23 2px -0.4079 0.0388 0.0175 0.0299 -0.3660 -0.0293 25 O23 2py -0.2104 -0.0216 -0.0061 -0.1050 0.0247 0.0364 26 O23 2py 0.7884 0.0608 0.0054 0.3744 -0.1483 -0.1212 27 O23 2py -0.8509 0.0396 -0.0522 -0.0487 -0.2753 -0.1080 28 N1 1s -0.0252 0.0278 -0.0267 -0.0341 2.1298 -0.0146 29 N1 2px -0.0587 0.0022 0.0065 -0.0121 0.0991 0.0064 30 N1 2px 0.1351 -0.0122 -0.0231 0.0137 0.0662 0.0299 31 N1 2py -0.0960 0.0002 -0.0056 -0.0228 0.1599 0.0143 32 N1 2py -0.1792 0.0078 0.0123 -0.0147 0.0461 -0.0198 33 N1 2pz -0.1029 0.0087 -0.0061 -0.0174 0.1162 0.0117 34 N1 2pz 0.3710 -0.0148 0.0130 0.0710 0.0609 0.0090 35 N2 2py 0.0029 0.0047 0.0020 -0.0015 -0.0058 0.0016 36 N2 2py -0.2069 -0.0097 -0.0123 -0.0169 -0.0344 -0.0358 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6810 -3.1143 -3.1107 -0.8763 -0.7862 -0.7769 -0.7523 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.2226 1.2805 1.0443 1 FE 1s -0.6131 -0.0008 0.0000 -0.0963 0.0000 0.0004 -0.0175 -0.0006 0.0000 0.0066 2 FE 1s -1.0872 0.0004 0.0001 -0.2028 0.0001 0.0010 -0.0387 -0.0013 0.0000 0.0105 3 FE 1s -0.7210 -0.0080 -0.0002 -0.1918 0.0000 0.0008 -0.0389 -0.0011 0.0000 0.0340 4 FE 1s -0.0271 0.0211 0.0006 0.1376 -0.0103 0.0022 0.5326 0.0070 0.0011 -0.1780 5 FE 1s 0.0262 0.0187 0.0009 0.2299 0.0233 -0.0062 -1.2047 -0.0046 -0.0011 0.0945 6 FE 1s 0.0003 0.0052 0.0001 -0.0996 -0.0021 0.0007 0.0760 0.0002 0.0001 -0.0104 7 FE 2px 0.0000 -0.0009 -0.1579 0.0000 -0.0186 -0.0064 -0.0003 0.0024 0.0010 0.0000 8 FE 2px 0.0000 -0.0059 -1.0476 0.0003 -0.1335 -0.0456 -0.0023 0.0172 0.0073 0.0003 9 FE 2px 0.0000 -0.0032 -0.5521 -0.0001 -0.0550 -0.0531 -0.0010 -0.0056 -0.0073 -0.0001 10 FE 2px 0.0001 0.0005 -0.0012 -0.0014 0.1931 -0.0840 0.0040 -0.0870 -0.0501 -0.0016 11 FE 2px -0.0001 0.0000 0.0012 0.0019 0.1319 0.4160 0.0008 0.0844 0.0680 0.0015 12 FE 2pz 0.0000 0.1579 -0.0009 -0.0048 -0.0003 0.0001 0.0143 0.0000 0.0000 0.0008 13 FE 2pz 0.0000 1.0470 -0.0059 -0.0338 -0.0023 0.0005 0.1020 0.0000 0.0000 0.0055 14 FE 2pz -0.0006 0.5552 -0.0030 -0.0654 -0.0021 0.0007 0.0961 0.0002 0.0000 -0.0068 15 FE 2pz 0.0053 -0.0196 -0.0009 0.3745 0.0142 -0.0042 -0.6491 -0.0047 -0.0005 0.1574 16 FE 2pz -0.0058 -0.0096 -0.0003 0.2299 0.0019 -0.0010 -0.0252 0.0002 0.0001 0.0095 17 FE 3d0 -0.0013 -0.0003 0.0000 -0.0350 0.0024 -0.0013 -0.0935 0.0284 -0.0017 -1.2556 18 FE 3d0 -0.0016 0.0056 0.0000 -0.0272 0.0007 -0.0005 -0.0248 0.0087 -0.0002 -0.4071 19 FE 3d0 -0.0040 0.0129 0.0002 -0.3198 -0.0113 0.0034 0.5030 0.0022 0.0004 -0.0825 20 FE 3d1+ -0.0001 -0.0001 -0.0020 0.0010 -0.0716 0.1255 -0.0017 -0.3887 -1.1917 -0.0075 21 FE 3d1+ 0.0000 -0.0001 -0.0020 0.0010 -0.0252 0.1286 -0.0009 -0.1016 -0.3655 -0.0018 22 FE 3d1+ -0.0001 -0.0003 -0.0026 0.0017 0.0494 0.4348 -0.0007 0.1711 0.1346 0.0035 23 FE 3d2+ 0.0000 0.0000 0.0006 -0.0013 0.0951 -0.1031 0.0011 1.1905 -0.3706 0.0270 24 FE 3d2+ -0.0007 0.0000 0.0003 -0.0021 0.0419 -0.0965 0.0006 0.3462 -0.1263 0.0087 25 FE 3d2+ 0.0002 0.0001 0.0021 -0.0008 0.0632 0.0198 0.0011 -0.0262 -0.0074 -0.0002 26 FE 4f0 0.0003 0.0005 0.0000 0.0012 0.0001 0.0012 0.0036 0.0001 0.0002 -0.0005 27 FE 4f1+ 0.0000 0.0000 -0.0010 -0.0005 -0.0008 0.0005 0.0004 0.0004 0.0002 0.0000 28 FE 4f2+ 0.0000 0.0004 0.0004 0.0007 -0.0029 -0.0002 -0.0006 0.0006 0.0002 0.0001 29 FE 4f3+ 0.0001 -0.0003 -0.0004 0.0011 -0.0001 0.0000 0.0033 0.0000 0.0000 -0.0007 30 O1 2pz -0.0006 -0.0021 -0.0038 0.1701 0.4379 -0.1417 0.2815 -0.1025 -0.0386 -0.0519 31 O1 2pz 0.0003 -0.0020 -0.0038 0.1391 0.3696 -0.0804 0.2292 -0.1018 -0.0391 -0.0458 32 O1 2pz -0.0016 0.0026 -0.0007 -0.1795 -0.0069 -0.2094 0.3555 -0.0629 -0.0516 -0.0444 33 O23 2pz -0.0014 -0.0044 0.0040 0.3479 -0.4514 0.1407 0.5354 0.1066 0.0380 -0.0980 34 O23 2pz 0.0002 -0.0036 0.0036 0.2838 -0.3812 0.0794 0.4362 0.1051 0.0384 -0.0855 35 O23 2pz -0.0032 0.0051 0.0007 -0.3564 -0.0152 0.2154 0.7073 0.0663 0.0521 -0.0848 36 N1 1s -0.0021 0.0026 -0.0015 0.1158 0.0320 0.1092 -0.1000 0.0172 0.0131 0.0082 37 N1 2px -0.0001 -0.0018 0.0009 -0.2823 -0.0681 -0.2654 0.2481 -0.0450 -0.0480 -0.0166 38 N1 2px 0.0006 -0.0011 0.0020 -0.2724 -0.1811 -0.4924 0.2679 -0.1301 -0.0981 -0.0287 39 N1 2py -0.0001 -0.0031 0.0019 -0.4884 -0.1482 -0.4701 0.4288 -0.0901 -0.0572 -0.0291 40 N1 2py 0.0010 -0.0019 0.0025 -0.4703 -0.1127 -0.4411 0.4658 -0.1145 -0.0898 -0.0474 41 N1 2pz -0.0001 -0.0023 0.0015 -0.3969 -0.1199 -0.3862 0.3334 -0.0667 -0.0570 -0.0381 42 N1 2pz 0.0018 -0.0051 0.0020 -0.4288 -0.1284 -0.4703 0.4215 -0.1275 -0.0984 -0.0290 43 N2 1s -0.0010 0.0013 0.0015 0.0571 -0.0284 -0.1106 -0.0503 -0.0174 -0.0131 0.0037 44 N2 2px 0.0002 0.0018 0.0020 0.2781 -0.1444 -0.5471 -0.2495 -0.1018 -0.0736 0.0142 45 N2 2px -0.0003 0.0012 0.0032 0.2675 -0.1691 -0.6363 -0.2709 -0.1666 -0.1271 0.0232 46 N2 2pz -0.0002 -0.0012 -0.0015 -0.1955 0.1076 0.3910 0.1680 0.0680 0.0571 -0.0175 47 N2 2pz 0.0008 -0.0027 -0.0020 -0.2112 0.1134 0.4760 0.2118 0.1288 0.0986 -0.0109 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1793 -0.1373 -0.1043 -0.0341 -0.0263 -0.0012 -0.0006 0.0699 0.0839 0.1362 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0148 0.0000 -0.0097 0.0000 -0.0054 0.0307 -0.0047 0.1693 -0.0008 0.0007 2 FE 1s -0.0296 0.0000 -0.0169 -0.0005 0.0030 0.0681 -0.0103 0.3236 -0.0015 0.0014 3 FE 1s -0.0479 -0.0001 -0.0432 0.0016 -0.0710 0.0814 -0.0133 0.6353 -0.0033 0.0023 4 FE 1s 0.4232 0.0020 0.5200 -0.0298 0.9656 0.6259 -0.0760 -4.5251 0.0243 -0.0161 5 FE 1s -6.6702 0.0089 -7.7960 -0.1688 5.6794 -13.2376 1.9728 1.2140 -0.0572 0.1308 6 FE 1s 0.9192 0.0046 -8.2424 -0.1134 3.2887 -4.4991 0.6709 0.2824 -0.0039 0.0101 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0004 -0.0028 0.0000 -0.0139 -0.0222 8 FE 2px 0.0000 -0.0182 0.0000 -0.0068 -0.0001 -0.0028 -0.0203 -0.0001 -0.1017 -0.1625 9 FE 2px -0.0001 -0.0127 0.0000 -0.0322 -0.0012 0.0042 0.0293 -0.0002 -0.0978 -0.1014 10 FE 2px 0.0010 0.1910 -0.0002 0.6222 0.0226 -0.0921 -0.6332 0.0064 2.3637 1.6633 11 FE 2px 0.0030 4.1446 0.0023 2.3766 0.0941 -0.2869 -1.9901 0.0144 0.8812 -2.5121 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0003 0.0102 -0.0015 0.0122 -0.0001 0.0001 13 FE 2pz -0.0359 0.0000 -0.0222 0.0000 -0.0020 0.0749 -0.0111 0.0889 -0.0004 0.0008 14 FE 2pz 0.0226 0.0000 0.0173 0.0006 -0.0116 -0.0810 0.0119 0.0339 -0.0004 0.0007 15 FE 2pz -0.3341 0.0005 -0.2454 -0.0030 0.0171 1.3996 -0.2086 -1.4567 0.0118 -0.0197 16 FE 2pz 3.2978 -0.0033 5.1090 0.0939 -3.0996 7.9195 -1.1726 -0.4281 0.0160 -0.0336 17 FE 3d0 -0.0365 0.0001 -0.0408 0.0027 -0.0827 0.0682 -0.0105 -0.0208 0.0001 0.0002 18 FE 3d0 0.0017 0.0000 -0.0080 0.0014 -0.0460 -0.0144 0.0018 -0.0274 -0.0001 0.0001 19 FE 3d0 0.5609 -0.0015 0.4764 0.0157 -0.3965 -2.2462 0.3312 0.9365 -0.0052 -0.0045 20 FE 3d1+ 0.0000 -0.0548 -0.0001 0.0575 0.0020 -0.0010 -0.0069 -0.0002 -0.0070 -0.0897 21 FE 3d1+ 0.0001 -0.0056 0.0000 0.0454 0.0017 0.0000 -0.0008 -0.0001 -0.0009 0.0462 22 FE 3d1+ -0.0008 -0.6863 -0.0005 -0.5109 -0.0195 0.0300 0.2101 0.0005 0.0760 0.0820 23 FE 3d2+ 0.0002 0.0090 0.0000 0.0952 0.0033 0.0028 0.0190 -0.0010 -0.0030 0.0645 24 FE 3d2+ 0.0000 -0.0189 0.0000 0.0335 0.0012 0.0015 0.0099 0.0028 -0.0027 0.0111 25 FE 3d2+ -0.0003 0.4678 -0.0001 0.2363 0.0119 -0.0493 -0.3539 0.0059 0.3101 -1.0703 26 FE 4f0 0.0001 -0.0001 0.0008 0.0009 0.0028 -0.0008 -0.0003 -0.0001 -0.0002 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0009 -0.0028 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0009 0.0004 0.0020 -0.0003 0.0005 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0007 0.0023 0.0002 0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0287 -0.0591 -0.0015 0.0423 0.0791 0.0459 -0.0972 0.0728 0.0538 -0.1206 31 O1 2pz -0.0431 -0.0734 -0.0081 0.0432 0.1264 0.1075 -0.1404 0.0674 0.1443 -0.2817 32 O1 2pz 0.4385 -0.5583 0.3808 -0.7153 -0.8076 -0.8089 1.1461 0.8717 -2.4630 1.0920 33 O23 2pz -0.0573 0.0592 -0.0030 -0.0512 0.1522 0.1305 0.0726 0.1451 -0.0545 0.1218 34 O23 2pz -0.0863 0.0737 -0.0161 -0.0576 0.2467 0.2690 0.0878 0.1327 -0.1450 0.2831 35 O23 2pz 0.8798 0.5526 0.7611 0.7974 -1.5306 -2.0598 -0.7454 1.7867 2.4597 -1.1227 36 N1 1s -0.0500 -0.0113 -0.0334 0.0044 0.0278 0.1090 -0.0281 0.0989 -0.0205 -0.0924 37 N1 2px 0.0052 0.1107 0.0083 -0.3600 -0.1063 -0.0360 0.3020 -0.1385 0.3174 -0.0746 38 N1 2px 0.0004 0.0176 0.0058 -1.0644 -0.3731 -0.1175 0.9391 -0.6475 1.5265 -0.0322 39 N1 2py 0.0094 -0.0934 0.0138 0.2544 -0.1495 -0.1187 0.1192 -0.2424 -0.1046 0.0329 40 N1 2py 0.0017 -0.2828 0.0092 0.8297 -0.5365 -0.3856 0.3118 -1.1304 -0.1950 0.5979 41 N1 2pz 0.1212 -0.0142 0.1825 -0.1758 0.3116 -0.3365 -0.1456 -0.0778 -0.0751 0.0956 42 N1 2pz 0.0113 -0.0964 0.1721 -0.4716 0.8958 -0.8480 -0.5229 -0.5747 -0.1895 1.0815 43 N2 1s -0.0250 0.0114 -0.0167 -0.0065 0.0133 0.0570 0.0038 0.0492 0.0202 0.0928 44 N2 2px -0.0056 -0.0252 -0.0085 0.0291 0.0907 0.1113 0.2209 0.1404 0.0669 -0.0068 45 N2 2px -0.0013 -0.2364 -0.0069 0.1487 0.3270 0.3430 0.6336 0.6540 0.5867 0.5154 46 N2 2pz 0.0606 0.0136 0.0908 0.1606 0.1628 -0.1256 0.2157 -0.0370 0.0766 -0.0969 47 N2 2pz 0.0050 0.0954 0.0846 0.4282 0.4660 -0.2834 0.6914 -0.2776 0.1985 -1.0883 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1694 0.2093 0.2654 0.3374 0.3419 0.7412 0.7868 0.9718 1.2067 1.2177 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0464 0.0464 0.0003 0.1516 0.0066 0.0000 0.0106 -0.0009 0.0040 0.1218 2 FE 1s -0.1064 0.0559 0.0004 0.2959 0.0130 -0.0004 -0.0771 -0.0011 0.0101 0.3290 3 FE 1s -0.1020 0.3267 0.0024 0.6012 0.0260 0.0027 0.4901 -0.0055 0.0098 0.2210 4 FE 1s -0.5810 -3.9248 -0.0227 -3.6168 -0.1570 -0.0245 -3.6928 0.0289 -0.0787 -2.2294 5 FE 1s -27.1534 29.5764 -0.0027 -6.0743 -0.2736 0.0728 9.9300 -0.0003 -0.1685 -5.0471 6 FE 1s -2.2201 1.3881 -0.0054 -1.0417 -0.0461 -0.0025 -0.2632 0.0012 0.0087 0.3781 7 FE 2px 0.0000 0.0001 -0.0093 0.0015 -0.0332 -0.0261 0.0002 0.0059 -0.0046 0.0001 8 FE 2px -0.0003 0.0004 -0.0684 0.0109 -0.2455 -0.1969 0.0015 0.0445 -0.0353 0.0010 9 FE 2px 0.0002 0.0003 -0.0826 0.0099 -0.2198 0.1112 -0.0009 -0.0065 0.0795 -0.0025 10 FE 2px -0.0034 -0.0060 1.6390 -0.2043 4.5253 -0.8285 0.0058 -0.4835 -0.4656 0.0144 11 FE 2px -0.0115 0.0011 0.8802 -0.0852 1.8388 1.2165 -0.0086 0.0822 0.3795 -0.0108 12 FE 2pz -0.0112 0.0122 -0.0001 -0.0244 -0.0011 -0.0003 -0.0400 0.0002 -0.0002 -0.0060 13 FE 2pz -0.0824 0.0896 -0.0008 -0.1800 -0.0081 -0.0022 -0.3016 0.0014 -0.0017 -0.0455 14 FE 2pz -0.1575 0.0338 -0.0014 -0.2913 -0.0127 0.0007 0.0881 0.0006 -0.0058 -0.1704 15 FE 2pz 4.8100 0.7390 0.0408 6.8674 0.3002 0.0137 1.9393 -0.0267 0.1273 3.7643 16 FE 2pz 7.3712 -6.6874 0.0052 2.0726 0.0922 -0.0030 -0.5403 -0.0032 0.0234 0.5593 17 FE 3d0 0.0218 0.1158 -0.0004 -0.2035 -0.0090 -0.0013 -0.1425 -0.0016 0.0231 0.6960 18 FE 3d0 -0.0152 0.1555 0.0010 -0.0440 -0.0018 0.0030 0.2838 0.0074 -0.0652 -1.9476 19 FE 3d0 -2.4967 -8.2264 -0.0373 -2.1244 -0.0909 -0.0302 -3.9683 0.0081 0.0154 0.3681 20 FE 3d1+ 0.0001 0.0004 -0.1259 -0.0004 0.0084 0.2443 -0.0026 -0.3586 -0.7474 0.0221 21 FE 3d1+ 0.0003 0.0001 -0.0770 -0.0032 0.0948 -0.8019 0.0074 0.7826 1.6797 -0.0505 22 FE 3d1+ -0.0062 -0.0100 3.0853 0.1891 -4.6691 1.6152 -0.0140 -1.3017 -0.5749 0.0126 23 FE 3d2+ 0.0008 0.0001 -0.1485 -0.0015 0.0176 -0.1427 -0.0005 -0.7589 0.3307 -0.0130 24 FE 3d2+ -0.0003 0.0008 -0.1788 0.0047 0.0004 0.4790 -0.0001 1.6299 -0.7215 0.0282 25 FE 3d2+ -0.0144 -0.0124 5.0026 -0.0405 0.3351 0.0658 -0.0040 -2.0111 -0.0806 -0.0043 26 FE 4f0 -0.0036 -0.0040 0.0000 -0.0034 -0.0009 0.0003 -0.0038 0.0000 0.0001 -0.0179 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0004 -0.0063 0.0012 -0.0003 0.0020 0.0096 -0.0001 28 FE 4f2+ -0.0003 0.0002 0.0023 0.0002 0.0064 -0.0019 0.0003 -0.0005 -0.0048 0.0002 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 0.0006 -0.0003 0.0003 0.0003 0.0004 0.0099 30 O1 2pz -0.0837 -0.0023 -0.0805 0.1543 -0.1527 -0.0607 0.0101 -0.0829 0.1985 -0.1345 31 O1 2pz -0.2010 -0.0295 -0.2147 0.3726 -0.4975 -0.0478 0.1864 0.0361 0.2356 0.3085 32 O1 2pz 1.9522 -4.2206 -2.2020 -0.2644 -0.3263 -0.5620 -2.2325 0.7517 0.0444 0.4914 33 O23 2pz -0.1665 -0.0058 0.0818 0.2878 0.1721 0.0610 0.0196 0.0817 -0.2109 -0.2502 34 O23 2pz -0.4001 -0.0617 0.2166 0.6759 0.5428 0.0518 0.3719 -0.0408 -0.2025 0.6402 35 O23 2pz 3.8674 -8.4525 2.1766 -0.6024 0.2926 0.5106 -4.4805 -0.7434 0.0022 0.9756 36 N1 1s 0.0376 -0.0387 0.0046 -0.0355 0.0774 -0.1276 -0.1542 0.0006 -0.0254 -0.0145 37 N1 2px -0.0152 -0.1311 -0.1298 -0.1380 0.1027 0.0395 0.5694 0.1660 0.1974 0.2672 38 N1 2px 0.0168 -1.3023 -2.2715 0.5324 0.4145 -1.1047 -1.0726 0.4271 0.1328 0.1606 39 N1 2py -0.0263 -0.2293 0.1384 -0.2330 -0.0001 0.7230 0.9798 -0.2742 0.3082 0.4612 40 N1 2py 0.0192 -2.2779 2.3898 0.9401 -0.3613 -0.7470 -1.8677 -0.5840 -0.1573 0.2885 41 N1 2pz 0.2401 0.0116 -0.0932 -0.1677 0.0958 0.5044 0.5563 0.1387 0.2955 -0.6970 42 N1 2pz 2.3497 1.9885 -0.9588 0.4510 0.8668 -1.0338 -0.9018 0.1466 -0.0833 0.5019 43 N2 1s 0.0192 -0.0196 -0.0050 -0.0125 -0.0795 0.1259 -0.0785 0.0000 0.0246 -0.0084 44 N2 2px 0.0153 0.1320 0.0578 0.1303 0.0686 0.6335 -0.5741 -0.1506 0.3432 -0.2811 45 N2 2px -0.0134 1.3072 0.9359 -0.5363 -0.1778 -1.1755 1.0890 -0.2958 -0.0891 -0.1653 46 N2 2pz 0.1195 0.0057 0.0928 -0.0774 -0.1065 -0.4979 0.2838 -0.1390 -0.3218 -0.3320 47 N2 2pz 1.1681 0.9929 0.9795 0.2737 -0.8356 1.0237 -0.4630 -0.1433 0.0973 0.2438 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 1.2812 1.2934 1.2985 1.4505 1.4837 2.3115 2.3637 3.1364 5.0839 5.0990 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0020 -0.0704 -0.0039 -0.0153 0.0003 0.1208 0.0003 1.0195 -0.0005 0.0327 2 FE 1s -0.0045 -0.1626 -0.0089 0.0175 -0.0006 0.4706 0.0013 4.5246 -0.0022 0.1613 3 FE 1s -0.0074 -0.2640 -0.0146 -0.3358 0.0078 -0.3392 -0.0010 -5.0586 0.0022 -0.2176 4 FE 1s 0.0341 1.1878 0.0645 1.8100 -0.0396 -0.6949 -0.0012 6.4400 -0.0011 0.4085 5 FE 1s 0.0943 3.2944 0.1728 -8.0948 0.1564 -10.1899 -0.0202 -3.7750 0.0008 0.4308 6 FE 1s 0.0215 0.8344 0.0479 -0.2804 0.0046 -0.9565 -0.0018 0.2506 -0.0011 0.0608 7 FE 2px -0.0026 0.0003 -0.0041 -0.0001 -0.0060 -0.0004 0.2337 0.0000 0.0019 0.0018 8 FE 2px -0.0203 0.0022 -0.0314 -0.0007 -0.0477 -0.0034 1.8824 -0.0001 0.0179 0.0174 9 FE 2px 0.0297 -0.0037 0.0589 0.0036 0.1884 0.0042 -2.3478 0.0003 -0.0305 -0.0366 10 FE 2px -0.0362 0.0091 -0.2161 -0.0557 -2.7823 -0.0049 2.8321 -0.0006 0.0730 0.2179 11 FE 2px -0.5683 0.0410 -0.4432 0.0044 0.2141 -0.0014 0.8319 -0.0002 0.0108 -0.0115 12 FE 2pz 0.0000 -0.0010 -0.0001 -0.0385 0.0008 0.2277 0.0004 -0.0330 -0.0001 -0.0023 13 FE 2pz 0.0001 -0.0080 -0.0010 -0.2988 0.0062 1.8295 0.0032 -0.2745 -0.0006 -0.0216 14 FE 2pz 0.0038 0.1492 0.0086 0.2517 -0.0054 -2.2828 -0.0042 0.5333 0.0007 0.0500 15 FE 2pz -0.0556 -1.9795 -0.1071 -1.0503 0.0249 3.7886 0.0074 -4.2332 -0.0066 -0.4384 16 FE 2pz -0.0455 -1.7029 -0.0947 1.5190 -0.0281 3.0714 0.0059 0.2253 0.0019 -0.1639 17 FE 3d0 -0.0111 -0.4010 -0.0213 0.3325 -0.0060 0.0345 0.0001 -0.1433 0.0005 -0.0231 18 FE 3d0 0.0314 1.1233 0.0597 -0.8958 0.0160 -0.2907 -0.0006 0.6958 -0.0013 0.0910 19 FE 3d0 -0.0409 -1.5804 -0.0890 1.4685 -0.0280 -0.8018 -0.0016 1.9687 0.0002 0.1303 20 FE 3d1+ -0.1505 0.0026 -0.0137 -0.0015 -0.0747 0.0000 0.0237 -0.0002 0.0086 0.0072 21 FE 3d1+ 0.4460 -0.0141 0.1392 0.0113 0.5753 0.0002 -0.1075 0.0004 -0.0166 -0.0358 22 FE 3d1+ -1.7010 0.0244 0.3383 0.0269 1.4626 0.0020 -1.1132 0.0004 -0.0498 -0.1024 23 FE 3d2+ -0.1423 0.0019 0.0648 0.0012 0.1293 0.0001 0.0101 0.0004 0.0005 -0.0046 24 FE 3d2+ 0.3053 0.0025 -0.2569 -0.0091 -0.6021 -0.0001 -0.0254 -0.0007 -0.0026 0.0227 25 FE 3d2+ -1.9655 0.0391 0.1956 -0.0149 -0.5558 -0.0009 0.6545 0.0004 -0.0009 0.0498 26 FE 4f0 -0.0002 0.0089 0.0000 -0.0296 0.0010 -0.0250 0.0003 0.0479 0.0277 -0.6714 27 FE 4f1+ 0.0021 0.0005 -0.0028 0.0006 0.0030 0.0006 -0.0131 0.0007 1.3468 0.2793 28 FE 4f2+ 0.0008 -0.0006 -0.0009 -0.0003 -0.0296 0.0010 0.0087 0.0003 0.4287 -0.9035 29 FE 4f3+ 0.0008 -0.0063 0.0001 -0.0232 0.0007 -0.0041 0.0003 -0.0311 0.0369 0.8071 30 O1 2pz -0.0728 0.1905 -0.1269 0.5304 -0.8245 0.1074 -0.0312 0.0262 -0.0071 0.0261 31 O1 2pz 0.1634 -0.4715 0.3005 -0.9266 1.7247 -0.1313 -0.1934 -0.3962 0.0020 -0.1130 32 O1 2pz 0.6604 -0.0484 -0.5495 1.4073 -0.4767 0.4493 -0.7608 0.7893 -0.0062 0.0169 33 O23 2pz 0.0858 0.3517 0.1593 1.1095 0.7915 0.2145 0.0317 0.0526 0.0093 -0.0151 34 O23 2pz -0.1974 -0.8809 -0.3795 -1.9537 -1.6657 -0.2635 0.1926 -0.7934 -0.0074 0.0204 35 O23 2pz -0.6686 -0.1382 0.5448 2.8360 0.3927 0.8947 0.7635 1.5791 0.0073 0.0079 36 N1 1s 0.0137 0.0302 0.0174 0.0013 -0.0102 0.0112 -0.0001 -0.0107 -0.0073 -0.0856 37 N1 2px -1.0720 0.4080 -1.3411 -0.0155 0.3498 0.1221 -0.0033 -0.0084 -0.0008 -0.0156 38 N1 2px 1.6473 -0.5646 1.3234 0.1587 0.1154 0.1317 -0.1328 0.2532 0.0057 -0.0005 39 N1 2py 1.0523 0.4911 0.1389 -0.0419 -0.0672 0.2113 0.1180 -0.0144 -0.0053 -0.0152 40 N1 2py -1.3771 -0.7394 -0.0142 0.2636 -0.3089 0.2278 0.0667 0.4382 0.0049 0.0357 41 N1 2pz -0.6581 -1.2230 0.5694 0.2415 -0.0259 0.1522 0.0753 0.0093 0.0007 -0.0097 42 N1 2pz 0.9429 1.8994 -0.4157 0.2019 -0.3817 0.1150 0.1701 0.3300 0.0057 0.0323 43 N2 1s -0.0124 0.0171 -0.0148 0.0009 0.0102 0.0055 0.0001 -0.0052 0.0170 -0.0085 44 N2 2px 0.3529 -0.2761 -0.6039 0.0265 0.1162 -0.1223 0.0999 0.0083 -0.0056 0.0002 45 N2 2px -0.3342 0.4139 0.7252 -0.1622 -0.2018 -0.1315 -0.0095 -0.2527 0.0117 0.0206 46 N2 2pz 0.6129 -0.5820 -0.6739 0.1233 0.0203 0.0763 -0.0749 0.0046 0.0003 0.0005 47 N2 2pz -0.8709 0.9398 0.5793 0.1102 0.3726 0.0580 -0.1695 0.1651 -0.0082 -0.0346 Orbital 41 42 43 44 45 46 47 Energy 5.1000 5.1061 5.5243 5.6058 40.2864 40.3062 56.3875 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0276 -0.0137 0.0285 -0.0006 0.0032 -0.0001 2.4046 2 FE 1s -0.1362 -0.0641 0.1576 -0.0033 -0.0387 0.0003 2.3552 3 FE 1s 0.1856 0.0716 -0.2708 0.0052 0.0844 -0.0007 -1.4120 4 FE 1s -0.3491 -0.1143 0.9807 -0.0161 -0.3075 0.0027 1.2404 5 FE 1s -0.3330 -0.7517 -2.7665 0.0295 -1.6024 0.0141 -1.0805 6 FE 1s -0.0491 -0.0795 -0.0972 0.0004 -0.1727 0.0015 0.0269 7 FE 2px 0.0022 0.0000 0.0000 -0.0014 0.0154 1.7592 0.0000 8 FE 2px 0.0200 0.0010 -0.0005 -0.0145 0.0099 1.1288 0.0000 9 FE 2px -0.0408 -0.0030 0.0006 0.0065 -0.0053 -0.6053 0.0000 10 FE 2px 0.2401 0.0221 0.0030 0.4776 0.0046 0.5188 0.0000 11 FE 2px -0.0190 -0.0052 0.0061 0.4400 0.0012 0.1409 0.0000 12 FE 2pz 0.0018 0.0031 -0.0160 0.0002 1.7585 -0.0154 -0.0145 13 FE 2pz 0.0160 0.0283 -0.1526 0.0023 1.1257 -0.0099 -0.0262 14 FE 2pz -0.0376 -0.0523 0.2835 -0.0043 -0.6048 0.0053 0.0606 15 FE 2pz 0.3637 0.1859 -1.4768 0.0231 0.8069 -0.0071 -0.6982 16 FE 2pz 0.1321 0.2308 0.6327 -0.0059 0.5105 -0.0045 0.1351 17 FE 3d0 0.0171 0.0306 -0.0386 0.0008 0.0060 -0.0001 -0.0175 18 FE 3d0 -0.0694 -0.1023 0.1823 -0.0036 -0.0548 0.0005 0.1008 19 FE 3d0 -0.1027 -0.0774 0.8281 -0.0122 -0.2049 0.0018 0.4026 20 FE 3d1+ 0.0082 0.0010 -0.0002 -0.0029 0.0000 0.0033 0.0000 21 FE 3d1+ -0.0396 -0.0053 0.0013 0.0571 -0.0002 -0.0175 0.0000 22 FE 3d1+ -0.1159 -0.0039 -0.0111 -0.9858 -0.0018 -0.2073 0.0000 23 FE 3d2+ -0.0054 -0.0008 0.0001 -0.0019 0.0000 0.0002 0.0000 24 FE 3d2+ 0.0263 0.0033 -0.0006 -0.0192 0.0000 -0.0010 0.0000 25 FE 3d2+ 0.0453 0.0074 0.0023 0.2126 0.0010 0.1178 0.0000 26 FE 4f0 0.4785 1.1439 -0.1054 0.0134 0.0037 0.0000 -0.0038 27 FE 4f1+ 0.3277 -0.0069 -0.0074 0.0349 0.0000 0.0020 0.0000 28 FE 4f2+ -0.9923 -0.1240 0.0107 -0.0476 0.0000 -0.0017 0.0000 29 FE 4f3+ -0.8212 0.8204 0.0268 -0.0010 -0.0006 0.0001 0.0028 30 O1 2pz 0.0179 0.0325 -0.0017 0.0129 0.0056 -0.0012 0.0049 31 O1 2pz -0.0555 -0.0741 -0.0637 -0.0711 0.0068 -0.0395 -0.0710 32 O1 2pz 0.0014 0.0607 0.4655 -0.0751 0.0402 -0.1321 0.1757 33 O23 2pz -0.0376 0.0557 -0.0030 -0.0124 0.0113 0.0010 0.0098 34 O23 2pz 0.1588 -0.1170 -0.1279 0.0730 0.0146 0.0393 -0.1419 35 O23 2pz -0.0344 0.1172 0.9341 0.0574 0.0840 0.1310 0.3514 36 N1 1s 0.0340 0.0690 1.7110 1.2012 -0.0268 -0.0012 0.0080 37 N1 2px -0.0046 0.0083 0.0826 0.0325 0.0088 0.0011 0.0000 38 N1 2px 0.0019 -0.0152 -0.0215 0.1852 0.0244 -0.0222 0.0615 39 N1 2py 0.0069 0.0157 0.1435 0.1117 0.0152 0.0090 -0.0001 40 N1 2py 0.0250 -0.0176 -0.0425 -0.1006 0.0427 0.0205 0.1065 41 N1 2pz 0.0002 0.0177 0.1141 0.0839 0.0103 0.0057 0.0020 42 N1 2pz 0.0349 0.0249 -0.0497 0.0821 0.0192 0.0379 0.0575 43 N2 1s 0.0698 0.0513 0.8308 -1.2330 -0.0134 0.0016 0.0040 44 N2 2px -0.0145 -0.0110 -0.0804 0.1160 -0.0087 0.0086 0.0000 45 N2 2px 0.0289 0.0168 0.0233 0.0049 -0.0245 0.0073 -0.0615 46 N2 2pz 0.0071 0.0102 0.0553 -0.0859 0.0051 -0.0058 0.0010 47 N2 2pz -0.0421 0.0075 -0.0256 -0.0810 0.0091 -0.0381 0.0288 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1122 -0.7864 -0.7740 0.0000 0.0000 -0.1376 -0.0343 -0.0010 0.0112 0.0835 Occ. No. 2.0000 2.0000 2.0000 1.0382 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.1581 0.0195 -0.0031 -0.0010 -0.0022 -0.0025 -0.0010 -0.0028 0.0000 0.0140 2 FE 2py 1.0482 0.1399 -0.0221 -0.0074 -0.0160 -0.0185 -0.0074 -0.0207 -0.0002 0.1029 3 FE 2py 0.5516 0.0630 -0.0431 0.0081 0.0061 -0.0127 -0.0322 0.0298 -0.0007 0.0981 4 FE 2py 0.0004 -0.1799 -0.1133 0.0461 0.0753 0.1938 0.6225 -0.6434 0.0154 -2.3750 5 FE 2py -0.0014 -0.2009 0.3897 -0.0620 -0.0797 4.1391 2.3638 -2.0383 0.0275 -0.8645 6 FE 3d2- 0.0007 0.0668 0.1032 -0.3865 1.2096 -0.0076 -0.0853 -0.0161 -0.0002 -0.0028 7 FE 3d2- 0.0003 0.0231 0.1002 -0.1187 0.3081 0.0194 -0.0296 -0.0086 -0.0002 -0.0029 8 FE 3d2- 0.0023 0.0669 -0.0089 0.0026 -0.0312 -0.4690 -0.2280 0.3599 -0.0019 0.3104 9 FE 3d1- 0.0014 0.0458 0.1240 1.2085 0.4043 -0.0478 0.0511 -0.0064 0.0003 0.0077 10 FE 3d1- 0.0017 0.0029 0.1310 0.3267 0.0899 -0.0025 0.0427 -0.0008 0.0003 0.0012 11 FE 3d1- 0.0029 -0.1213 0.4204 -0.1308 -0.1480 -0.6868 -0.5168 0.2173 -0.0057 -0.0783 12 FE 4f3- -0.0019 -0.0004 0.0007 -0.0001 -0.0002 0.0005 0.0009 -0.0005 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0005 0.0001 0.0010 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0005 0.0000 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0066 0.7143 0.3749 -0.0641 -0.1664 0.1012 -0.0782 0.1562 -0.0022 0.0915 16 O23 2pz -0.0064 0.6145 0.2502 -0.0623 -0.1629 0.1267 -0.0828 0.2162 -0.0029 0.2457 17 O23 2pz -0.0016 -0.0639 0.3614 -0.0837 -0.0942 0.9595 1.2776 -1.7901 0.0289 -4.2550 18 N1 1s 0.0026 -0.0828 0.1796 -0.0215 -0.0281 -0.0203 0.0101 -0.0213 0.0001 0.0361 19 N1 2px -0.0019 0.2163 -0.4455 0.0557 0.0845 -0.0922 0.2501 0.0948 -0.4468 0.1043 20 N1 2px -0.0027 0.1758 -0.4224 0.0790 0.1056 -0.2805 0.8117 0.2322 -1.4975 0.1927 21 N1 2py -0.0031 0.3560 -0.7678 0.1080 0.1409 0.0056 -0.0749 0.4150 0.2534 -0.1960 22 N1 2py -0.0050 0.4582 -0.9457 0.1820 0.2391 -0.3032 -0.1355 1.2184 0.8532 -1.2974 23 N1 2pz -0.0027 0.3048 -0.6335 0.0927 0.1109 -0.0222 -0.2904 -0.3333 0.0030 0.1303 24 N1 2pz -0.0037 0.3408 -0.7747 0.1557 0.1983 -0.1618 -0.7743 -1.1014 0.0123 0.3294 25 N2 2py 0.0001 -0.0091 0.0017 0.0057 -0.0027 0.0819 -0.2509 0.1164 -0.2598 -0.1895 26 N2 2py -0.0003 0.0774 -0.1075 0.0226 0.0282 0.0886 -0.7608 0.3779 -0.8699 -0.8204 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.1352 0.2646 0.3407 0.7403 0.9707 1.2047 1.2527 1.2812 1.2984 1.4828 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0222 0.0093 0.0333 -0.0261 -0.0059 -0.0047 0.0000 -0.0025 0.0042 0.0060 2 FE 2py 0.1629 0.0682 0.2459 -0.1969 -0.0444 -0.0359 0.0004 -0.0193 0.0323 0.0477 3 FE 2py 0.1009 0.0822 0.2184 0.1119 0.0063 0.0800 -0.0006 0.0277 -0.0604 -0.1884 4 FE 2py -1.6662 -1.6378 -4.5202 -0.8332 0.4857 -0.4636 0.0007 -0.0301 0.2203 2.7825 5 FE 2py 2.5134 -0.8847 -1.8455 1.2157 -0.0852 0.3769 0.0094 -0.5540 0.4637 -0.2154 6 FE 3d2- 0.0581 -0.1372 0.0162 0.1372 -0.7334 -0.3226 -0.0015 0.1414 0.0588 0.1275 7 FE 3d2- 0.0082 -0.1737 -0.0006 -0.4797 1.6348 0.7282 0.0027 -0.3166 -0.2474 -0.6034 8 FE 3d2- -1.0662 5.0007 0.3366 -0.0681 -2.0189 0.0823 -0.0210 1.9713 0.1277 -0.5537 9 FE 3d1- 0.0825 0.1169 -0.0074 0.2368 0.3503 -0.7255 0.0014 -0.1432 0.0180 0.0735 10 FE 3d1- -0.0496 0.0721 -0.0927 -0.8081 -0.7920 1.6838 -0.0050 0.4349 -0.1538 -0.5752 11 FE 3d1- -0.0695 -3.0788 4.6717 1.6250 1.3084 -0.5817 0.0176 -1.7075 -0.2819 -1.4642 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0012 -0.0009 -0.0008 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0003 0.0050 -0.0003 -0.0012 -0.0016 -0.0297 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0023 0.0090 0.0000 0.0022 0.0020 -0.0029 15 O23 2pz -0.2082 -0.1406 -0.2758 0.1073 -0.1443 -0.3554 -0.0026 0.1283 -0.2447 -1.4084 16 O23 2pz -0.4897 -0.3734 -0.8875 0.0874 0.0658 -0.3935 0.0056 -0.2846 0.5800 2.9534 17 O23 2pz 1.9252 -3.7961 -0.5470 0.9450 1.2996 -0.0514 0.0079 -1.1789 -0.9112 -0.7779 18 N1 1s 0.1604 -0.0086 -0.1368 -0.2187 -0.0002 -0.0440 -0.0005 0.0213 -0.0278 0.0178 19 N1 2px -0.0369 -0.1406 -0.0107 0.7144 0.2703 0.3049 -1.4137 1.0192 -0.1362 0.0678 20 N1 2px -0.6115 -2.3906 0.4067 -0.7329 0.5908 -0.1719 1.0137 -1.3465 0.0119 0.3031 21 N1 2py 0.0338 -0.0332 -0.1209 0.8587 0.1449 0.5365 0.8155 0.1697 1.2266 -0.2734 22 N1 2py -0.6676 -0.4881 0.0794 -1.9466 0.2540 -0.0627 -0.5859 0.0383 -1.3842 0.2344 23 N1 2pz -0.1708 0.1604 -0.1793 0.8636 -0.2428 0.5426 0.0065 -1.1265 -1.0695 0.0379 24 N1 2pz -1.8906 1.6844 -1.4611 -1.7833 -0.2495 -0.1524 -0.0128 1.5798 0.8566 0.6512 25 N2 2py 0.0480 0.1055 -0.0514 -0.1887 -0.1612 0.0054 -0.7963 -0.8244 0.7455 -0.1961 26 N2 2py 0.1934 1.8274 -0.3128 -0.3391 -0.3852 0.1166 0.5593 1.2040 -0.7123 -0.1449 Orbital 21 22 23 24 25 26 Energy 2.3586 5.0840 5.0896 5.1036 5.6049 40.3005 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.2337 0.0019 -0.0011 0.0028 -0.0014 1.7593 2 FE 2py -1.8819 0.0174 -0.0106 0.0262 -0.0145 1.1288 3 FE 2py 2.3480 -0.0263 0.0188 -0.0537 0.0065 -0.6053 4 FE 2py -2.8347 0.0739 -0.0428 0.3230 0.4773 0.5189 5 FE 2py -0.8328 0.0015 -0.0166 -0.0215 0.4401 0.1409 6 FE 3d2- 0.0098 -0.0001 0.0008 0.0069 0.0019 -0.0002 7 FE 3d2- -0.0255 0.0002 -0.0038 -0.0354 0.0192 0.0010 8 FE 3d2- 0.6553 0.0029 0.0123 -0.0660 -0.2126 -0.1178 9 FE 3d1- -0.0243 0.0068 -0.0047 0.0105 -0.0029 0.0033 10 FE 3d1- 0.1077 -0.0151 0.0098 -0.0530 0.0572 -0.0175 11 FE 3d1- 1.1143 -0.0500 0.0196 -0.1557 -0.9858 -0.2073 12 FE 4f3- -0.0009 0.8182 1.1522 -0.0540 0.0046 0.0000 13 FE 4f2- 0.0086 -0.2856 0.2664 1.3594 0.0455 0.0016 14 FE 4f1- 0.0135 1.1175 -0.7756 0.3863 0.0337 0.0020 15 O23 2pz -0.0544 0.0079 -0.0091 -0.0582 -0.0220 0.0019 16 O23 2pz -0.3348 0.0059 0.0079 0.2125 0.1240 0.0683 17 O23 2pz -1.3206 -0.0022 -0.0255 -0.0293 0.1199 0.2282 18 N1 1s 0.0003 -0.0261 0.0068 -0.0689 2.1176 -0.0025 19 N1 2px -0.1179 -0.0002 0.0093 -0.0049 0.1135 0.0091 20 N1 2px -0.0662 -0.0064 -0.0269 0.0418 -0.1011 0.0209 21 N1 2py -0.1325 -0.0092 0.0001 -0.0182 0.1645 0.0117 22 N1 2py 0.0566 0.0220 0.0026 0.0444 0.0684 0.0022 23 N1 2pz -0.1303 -0.0011 -0.0014 -0.0105 0.1476 0.0100 24 N1 2pz -0.2941 0.0209 0.0014 0.0926 0.1410 0.0659 25 N2 2py 0.0359 0.0033 0.0027 -0.0056 -0.0160 -0.0021 26 N2 2py 0.0857 -0.0071 -0.0082 -0.0115 0.1216 -0.0170 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4866 0.4784 0.9561 1.8269 3.6555 0.1253 0.0626 2px 4.2686 0.0000 0.0000 1.5264 3.6417 1.1566 2.4122 2pz 4.7673 0.0000 0.0000 1.6672 3.3308 2.4544 1.2264 3d0 2.9327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2745 0.0000 0.0000 1.9191 3.2527 3.5974 -0.0344 3d2- 2.1346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7448 0.4784 0.9561 6.9396 13.8807 7.3337 3.6667 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00102234 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total -0.00011150 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.36038953 0.00000000 0.00000000 -214.18959606 0.00000000 -453.00321253 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.31426053 0.00000000 0.00000000 -30.15182448 0.00000000 3.79458583 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.23601476 0.00000000 0.00000000 119.49220497 0.00000000 -238.72821973 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.13564121 0.00000000 0.00000000 -16.89198713 0.00000000 34.02762834 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.51067770 0.02305603 0.34102493 0.04880382 -0.00074392 0.37080074 symmetry species 2 0.33693619 0.00410000 0.35629605 symmetry species 3 0.34004988 0.00935681 0.32933724 -0.03578950 0.08007575 -0.26944506 symmetry species 4 0.34224434 0.00390237 0.34207801 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 0.0001 0.0031 0.0048 0.0026 0.0045 0.0004 0.0002 2px 0.0005 0.0000 0.0000 0.0045 0.0091 0.0048 0.0102 2pz 0.0013 0.0000 0.0000 0.0074 0.0130 0.0079 0.0040 3d0 0.3089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.6279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.6273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0004 0.0000 0.0000 0.0035 0.0075 0.0127 0.0002 3d2- 0.6601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.6730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 2.8996 0.0031 0.0048 0.0181 0.0340 0.0258 0.0146 Total electronic charge= 3.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4871 0.4782 0.9559 1.8269 3.6555 0.1253 0.0626 2px 4.2686 0.0000 0.0000 1.5262 3.6447 1.1580 2.4129 2pz 4.7714 0.0000 0.0000 1.6645 3.3261 2.4547 1.2263 3d0 2.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2745 0.0000 0.0000 1.9191 3.2555 3.5967 -0.0344 3d2- 2.1345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7455 0.4782 0.9559 6.9367 13.8818 7.3347 3.6674 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01735536 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01622153 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.46156602 0.00000000 0.00000000 -214.38847495 0.00000000 -452.64994197 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.41543702 0.00000000 0.00000000 -30.35070337 0.00000000 4.14785640 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.05764244 0.00000000 0.00000000 119.16727904 0.00000000 -238.22492148 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.31401353 0.00000000 0.00000000 -17.21691306 0.00000000 34.53092659 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.25273605 -0.02687013 0.40013835 -0.04527703 0.16303469 0.62665484 symmetry species 2 0.31080902 0.00132473 0.32115720 symmetry species 3 0.20380798 0.19309366 -0.02622441 0.04331736 -0.07766140 0.28446347 symmetry species 4 0.31038409 0.00082228 0.31607342 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0003 0.0025 0.0050 0.0025 0.0046 0.0003 0.0002 2px 0.0007 0.0000 0.0000 0.0037 0.0110 0.0039 0.0092 2pz -0.0014 0.0000 0.0000 0.0071 0.0122 0.0085 0.0040 3d0 0.7270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.5422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0003 0.0000 0.0000 0.0032 0.0062 0.0113 0.0002 3d2- 0.6112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.6068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 2.9044 0.0025 0.0050 0.0165 0.0339 0.0241 0.0135 Total electronic charge= 3.000000 Mulliken population Analysis for root number: 3 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4871 0.4798 0.9565 1.8288 3.6564 0.1255 0.0628 2px 4.2694 0.0000 0.0000 1.5289 3.6418 1.1594 2.4274 2pz 4.7715 0.0000 0.0000 1.6802 3.3335 2.4567 1.2312 3d0 1.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.5906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2745 0.0000 0.0000 1.9191 3.2536 3.6027 -0.0344 3d2- 2.1343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.6900 0.4798 0.9565 6.9569 13.8853 7.3443 3.6870 Total electronic charge= 63.000000 Expectation values of various properties for root number: 3 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01450909 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01337525 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.14122752 0.00000000 0.00000000 -214.45193420 0.00000000 -453.24501045 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.09509852 0.00000000 0.00000000 -30.41416262 0.00000000 3.55278791 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.70724481 0.00000000 0.00000000 119.74118478 0.00000000 -238.44842959 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.66441116 0.00000000 0.00000000 -16.64300732 0.00000000 34.30741848 Spin density matrix for root number: 3 -------------------------------------- symmetry species 1 0.24855652 0.00365262 0.59648105 -0.00280182 -0.16716622 0.42417629 symmetry species 2 0.31661090 0.00075220 0.32474857 symmetry species 3 -0.05893927 -0.19655331 0.20715284 -0.00622775 -0.00336237 0.30642564 symmetry species 4 0.31361935 0.00106931 0.32116812 Mulliken spin population Analysis for root number: 3 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0003 0.0049 0.0054 0.0047 0.0052 0.0003 0.0002 2px 0.0003 0.0000 0.0000 0.0074 0.0078 0.0023 0.0085 2pz -0.0018 0.0000 0.0000 0.0008 0.0122 0.0072 0.0036 3d0 0.5517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.5007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.6173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0003 0.0000 0.0000 0.0033 0.0100 0.0124 0.0002 3d2- 0.6217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.6136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 2.9035 0.0049 0.0054 0.0162 0.0353 0.0223 0.0125 Total electronic charge= 3.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.37 0.00 - Input processing : 0.14 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.22 0.00 2) Wave function optimization : 2117.14 0.97 - transformation section : 941.36 0.43 . AO=>MO integral transformation : 304.65 0.14 . Fock-matrix generation : 268.64 0.12 - CI optimization : 1163.74 0.53 . construct Hdiag : 0.47 0.00 . construct Hsel : 36.90 0.02 . Davidson diagonalization : 1091.66 0.50 .. sigma vector generation : 779.49 0.36 .. HCSCE : 3.78 0.00 .. page_in/page_out : 187.50 0.09 . density matrix generation : 33.84 0.02 - orbital optimization : 11.95 0.01 3) Output section : 60.87 0.03 - Create/update the file RELAX : 54.49 0.03 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 6.37 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 2178.38 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 180.57 14.00 2527.98 17.00 3069.70 15 JOBIPH 834.21 136.00 4384.03 344.00 5728.59 20 JOBOLD 78.29 27.00 78.23 0.00 0.00 27 TEMP02 290.88 168.00 1809.94 63.00 678.73 32 RELAX 132.09 1.00 0.43 21.00 138.59 33 COMFILE 2842.51 14.00 2836.73 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 19211.00 4917776.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19575.00 4929504.24 445.00 9615.60 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Tue Feb 4 11:01:39 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/32+/molcas/32+.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBIPH /work1/yannick/Fer/C2V/32+/molcas/32+.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/32+/molcas/32+.JobMix Existing link JOBOLD 32+.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/32+/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/32+/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/32+/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/32+/molcas/purge.tmp009 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/32+/molcas/32+.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/32+/molcas/32+.OneInt Making symbolic link ORDINT /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/32+/molcas/32+.OrdInt9 Existing file returncode --- Start Module: caspt2 at Tue Feb 4 11:01:39 CET 2003 Input File: yannick.temp_interpret.15417 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 11:01:40 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Tue Feb 4 10:53:01 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 1.5 State symmetry 3 Number of configuration state fnc. 4940 Number of root(s) available 3 This is a MULTISTATE CASSCF reference Number of CI roots used 3 These are: 1 2 3 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 475000 Total, for PRPCTL : 1301179 ---------------------------------------------------------------------------- ---- Available workspace now: 33501783 Approximate needs (provisional guess only): Needed for POLY3: 1180580 MKRHS: 452850 SIGMA: 799688 PRPCTL: 1301179 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6781 -3.1128 -3.1093 -1.5527 -1.5351 -0.9685 -0.9091 -0.8231 -0.7973 -0.7484 1 FE 1s 0.6129 -0.0009 -0.0001 -0.0394 -0.0009 -0.0815 0.0008 -0.0532 0.0007 0.0000 2 FE 1s 1.0866 -0.0023 -0.0003 -0.0819 -0.0019 -0.1751 0.0016 -0.0961 0.0012 0.0000 3 FE 1s 0.7215 0.0010 0.0003 -0.0663 -0.0017 -0.1428 0.0017 -0.1653 0.0020 -0.0002 4 FE 1s 0.0237 0.0023 0.0003 0.1722 0.0038 0.2426 -0.0021 0.0375 -0.0006 -0.0016 5 FE 1s -0.0081 -0.0024 -0.0004 -0.0134 0.0000 -0.0565 0.0000 0.0258 -0.0002 0.0009 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 -0.0001 0.0119 -0.0002 0.0472 -0.0005 0.0001 7 FE 2px 0.0000 -0.0155 0.1571 0.0002 -0.0090 0.0001 0.0128 -0.0001 -0.0116 0.0048 8 FE 2px 0.0000 -0.1028 1.0422 0.0016 -0.0632 0.0007 0.0911 -0.0010 -0.0833 0.0346 9 FE 2px 0.0000 -0.0541 0.5485 0.0004 -0.0197 0.0002 0.0309 -0.0008 -0.0652 0.0506 10 FE 2px 0.0000 -0.0008 0.0050 -0.0010 0.0468 0.0000 -0.0725 0.0011 0.1077 -0.0622 11 FE 2px 0.0001 0.0000 0.0003 0.0001 -0.0026 0.0000 -0.0035 0.0036 0.2181 -0.2157 12 FE 2pz 0.0000 -0.1564 -0.0154 0.0099 0.0002 0.0153 -0.0001 -0.0168 0.0002 -0.0001 13 FE 2pz -0.0003 -1.0372 -0.1023 0.0694 0.0017 0.1086 -0.0009 -0.1202 0.0014 -0.0006 14 FE 2pz 0.0008 -0.5512 -0.0545 0.0274 0.0008 0.0309 -0.0003 -0.1051 0.0015 -0.0004 15 FE 2pz -0.0009 -0.0053 -0.0002 -0.0647 -0.0018 -0.0426 0.0007 0.2931 -0.0039 0.0010 16 FE 2pz 0.0010 0.0024 0.0003 0.0105 0.0001 0.0436 -0.0005 0.1801 -0.0026 0.0001 17 FE 3d0 0.0022 0.0010 0.0001 0.0036 0.0004 0.0480 -0.0016 -0.0084 -0.0022 -0.0010 18 FE 3d0 0.0018 0.0042 0.0004 0.0056 0.0003 0.0343 -0.0009 0.0127 -0.0012 -0.0003 19 FE 3d0 0.0002 -0.0080 -0.0011 0.0112 0.0004 0.0009 -0.0005 0.0264 -0.0002 0.0001 20 FE 3d1+ 0.0000 -0.0002 0.0022 0.0009 -0.0358 0.0008 0.1470 0.0013 0.0558 -0.0987 21 FE 3d1+ 0.0000 0.0000 0.0011 0.0008 -0.0314 0.0002 0.0723 0.0014 0.0657 -0.0967 22 FE 3d1+ 0.0001 0.0000 0.0015 -0.0002 0.0011 -0.0003 0.0286 0.0023 0.1413 -0.1456 23 FE 3d2+ 0.0000 0.0001 -0.0008 -0.0005 0.0225 0.0002 -0.0520 -0.0015 -0.1111 -0.0455 24 FE 3d2+ 0.0007 0.0000 -0.0006 -0.0008 0.0179 -0.0008 -0.0212 -0.0020 -0.0910 -0.0142 25 FE 3d2+ -0.0003 -0.0002 0.0014 -0.0001 0.0074 -0.0004 -0.0459 -0.0032 -0.1696 0.1474 26 FE 4f0 -0.0003 -0.0009 -0.0001 0.0011 0.0000 0.0000 0.0001 -0.0009 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0001 0.0010 -0.0001 0.0011 -0.0001 -0.0035 -0.0006 0.0003 0.0000 28 FE 4f2+ 0.0000 -0.0003 -0.0005 0.0001 -0.0017 0.0001 0.0023 0.0009 0.0012 0.0039 29 FE 4f3+ -0.0001 0.0003 0.0004 0.0013 0.0000 0.0007 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0005 0.0000 0.0640 0.1014 -0.1254 0.1905 0.0254 0.0085 0.0435 31 H1 1s -0.0005 0.0008 -0.0004 0.0001 0.0125 -0.0480 0.0804 0.0504 0.0896 -0.0521 32 H2 1s 0.0004 0.0009 0.0002 0.1352 -0.0964 -0.2558 -0.1876 0.0499 -0.0093 -0.0427 33 H2 1s -0.0011 0.0014 0.0007 0.0009 -0.0123 -0.0975 -0.0792 0.0961 -0.0912 0.0532 34 O1 1s -0.0005 -0.0027 -0.0040 -0.2419 -0.3668 -0.0067 0.0547 0.0269 0.0269 0.0108 35 O1 1s -0.0002 0.0037 0.0066 0.2778 0.4311 0.0183 -0.0964 -0.0299 0.0117 -0.1036 36 O1 2px -0.0005 -0.0029 -0.0041 0.0134 0.0328 -0.2613 0.3973 0.0622 0.0286 0.0781 37 O1 2px -0.0001 -0.0038 -0.0028 0.0058 0.0056 -0.2104 0.3306 0.0260 -0.0086 0.0933 38 O1 2px 0.0017 -0.0004 -0.0002 0.0225 0.0135 -0.0147 0.0609 -0.0281 -0.1053 0.1045 39 O23 1s -0.0012 -0.0067 0.0033 -0.5107 0.3482 -0.0145 -0.0545 0.0525 -0.0276 -0.0101 40 O23 1s -0.0001 0.0085 -0.0049 0.5877 -0.4101 0.0397 0.0968 -0.0617 -0.0113 0.1028 41 O23 2px 0.0006 0.0033 -0.0004 -0.0144 0.0212 0.2669 0.0923 -0.0575 0.4423 0.5893 42 O23 2px 0.0004 0.0036 0.0021 -0.0057 0.0039 0.2151 0.0835 -0.0236 0.3322 0.5225 43 O23 2px -0.0018 0.0005 0.0002 -0.0231 0.0072 0.0148 0.0114 0.0229 -0.1936 0.3315 44 O23 2py 0.0009 0.0060 -0.0034 -0.0250 0.0241 0.4619 0.3988 -0.1078 -0.2203 -0.2521 45 O23 2py 0.0004 0.0070 -0.0026 -0.0101 0.0033 0.3720 0.3283 -0.0466 -0.2012 -0.1949 46 O23 2py -0.0028 0.0007 -0.0003 -0.0398 0.0098 0.0265 0.0628 0.0464 -0.0105 -0.0698 47 N1 1s 0.0020 -0.0025 0.0013 0.0041 -0.0007 0.0259 0.0067 0.1534 0.0827 -0.0729 48 N1 2px 0.0001 0.0019 -0.0007 -0.0061 0.0012 -0.0587 -0.0161 -0.3675 -0.2045 0.1738 49 N1 2px -0.0009 0.0014 -0.0032 -0.0034 -0.0143 -0.0422 -0.0038 -0.3052 -0.3326 0.2959 50 N1 2py 0.0001 0.0034 -0.0015 -0.0105 0.0001 -0.1016 -0.0273 -0.6362 -0.3651 0.3212 51 N1 2py -0.0016 0.0020 -0.0011 -0.0067 0.0038 -0.0735 -0.0343 -0.5251 -0.3852 0.3222 52 N1 2pz 0.0001 0.0025 -0.0013 -0.0094 0.0001 -0.0836 -0.0210 -0.5087 -0.3050 0.2570 53 N1 2pz -0.0021 0.0068 -0.0010 -0.0058 -0.0008 -0.0816 -0.0245 -0.6301 -0.3206 0.2966 54 N2 1s 0.0010 -0.0010 -0.0017 0.0020 0.0009 0.0129 -0.0074 0.0747 -0.0857 0.0735 55 N2 2px -0.0002 -0.0016 -0.0022 0.0061 0.0011 0.0585 -0.0349 0.3572 -0.4328 0.3680 56 N2 2px 0.0007 -0.0009 -0.0028 0.0040 -0.0035 0.0423 -0.0341 0.2922 -0.5122 0.4301 57 N2 2pz 0.0002 0.0010 0.0016 -0.0047 -0.0004 -0.0416 0.0232 -0.2469 0.3147 -0.2589 58 N2 2pz -0.0009 0.0032 0.0022 -0.0031 0.0006 -0.0409 0.0271 -0.3073 0.3329 -0.2991 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9653 -1.0268 -0.9612 -0.1868 -0.1547 -0.1419 -0.0890 -0.0705 -0.0404 -0.0104 1 FE 1s -0.0022 0.0005 0.0004 -0.0349 0.0000 0.0156 -0.0532 0.0004 -0.0001 0.0029 2 FE 1s -0.0041 0.0011 0.0006 -0.0823 0.0001 0.0263 -0.1215 0.0008 -0.0002 0.0088 3 FE 1s -0.0052 0.0004 0.0015 -0.0572 -0.0001 0.0645 -0.1086 0.0008 -0.0002 -0.0037 4 FE 1s 0.0575 -0.0058 -0.0133 0.5338 0.0025 -0.1047 1.0396 -0.0044 -0.0038 -1.0244 5 FE 1s -0.0111 0.0013 0.0022 0.0414 0.0000 0.7877 2.6163 -0.0137 0.0006 -0.3762 6 FE 1s -0.0028 0.0002 0.0008 0.9482 -0.0028 -0.4272 -1.7756 0.0079 0.0008 0.3791 7 FE 2px 0.0008 0.0008 0.0026 0.0000 0.0055 0.0000 0.0000 0.0048 0.0017 0.0002 8 FE 2px 0.0056 0.0058 0.0191 0.0001 0.0401 0.0000 0.0002 0.0346 0.0126 0.0017 9 FE 2px -0.0025 0.0058 -0.0112 0.0000 -0.0187 -0.0001 0.0002 0.0270 0.0145 0.0006 10 FE 2px -0.0005 -0.0207 0.0045 0.0000 0.5462 0.0022 -0.0065 -1.0365 0.1366 -0.0155 11 FE 2px 0.0183 -0.0172 0.0739 -0.0020 -1.8999 -0.0046 0.0105 1.4289 -0.7610 0.0528 12 FE 2pz 0.0015 -0.0001 -0.0004 0.0003 0.0000 -0.0052 0.0031 0.0000 0.0000 -0.0088 13 FE 2pz 0.0107 -0.0007 -0.0030 0.0021 0.0001 -0.0379 0.0227 -0.0001 0.0000 -0.0645 14 FE 2pz 0.0035 -0.0003 -0.0010 0.0462 -0.0001 0.0207 0.0712 -0.0004 0.0000 -0.0268 15 FE 2pz -0.0276 0.0021 0.0071 -0.4249 0.0005 -0.4655 -0.7093 0.0031 0.0022 1.0134 16 FE 2pz 0.0139 -0.0013 -0.0036 0.4203 -0.0038 2.3386 0.5437 0.0021 -0.0034 -2.9790 17 FE 3d0 1.1594 -0.1037 -0.3050 -0.0203 -0.0001 -0.0303 -0.0288 0.0001 -0.0005 -0.1226 18 FE 3d0 0.3776 -0.0322 -0.1000 -0.0181 0.0001 -0.0037 -0.0321 0.0002 0.0006 -0.1291 19 FE 3d0 0.0301 -0.0018 -0.0081 0.0919 0.0002 -0.3745 0.3524 -0.0042 0.0006 1.4404 20 FE 3d1+ -0.3362 -0.3499 -1.1602 0.0001 0.0091 0.0001 -0.0001 -0.0418 0.0872 0.0012 21 FE 3d1+ -0.0937 -0.1036 -0.3212 0.0001 -0.0332 -0.0003 0.0004 0.0446 0.0286 0.0001 22 FE 3d1+ 0.0244 -0.0134 0.0970 0.0002 0.2574 0.0001 -0.0004 0.1924 -0.1012 -0.0156 23 FE 3d2+ -0.0040 -1.1934 0.3858 0.0004 0.0240 0.0002 0.0008 0.0590 0.0449 0.0019 24 FE 3d2+ -0.0038 -0.3429 0.1053 -0.0004 0.0168 0.0003 -0.0007 -0.0357 0.0504 0.0011 25 FE 3d2+ -0.0280 0.0357 -0.1167 -0.0002 -0.0863 -0.0016 0.0028 0.9347 -0.4001 -0.0204 26 FE 4f0 -0.0021 0.0002 0.0008 -0.0008 0.0001 0.0007 -0.0014 0.0006 0.0005 0.0040 27 FE 4f1+ 0.0000 0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0004 0.0004 28 FE 4f2+ 0.0001 -0.0008 0.0008 0.0001 0.0000 -0.0003 0.0000 -0.0010 -0.0026 -0.0007 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0290 -0.0038 0.0312 0.0149 -0.0041 -0.0216 0.0415 -0.0381 0.0456 0.0013 31 H1 1s 0.0205 -0.0125 0.0577 -0.0612 -0.0754 0.0304 -0.1770 0.3714 -0.2444 -0.1010 32 H2 1s 0.0292 -0.0013 -0.0464 0.0300 0.0043 -0.0435 0.0836 0.0374 -0.0457 0.0017 33 H2 1s -0.0032 0.0111 -0.0625 -0.1231 0.0751 0.0621 -0.3592 -0.3674 0.2443 -0.2166 34 O1 1s 0.0203 -0.0176 0.0575 0.0399 -0.0382 -0.0391 0.0594 -0.0499 0.0334 -0.0281 35 O1 1s -0.0485 0.0367 -0.0832 -0.1259 0.2056 0.1230 -0.2227 0.0427 -0.0293 0.0467 36 O1 2px 0.0482 -0.0149 0.0740 -0.0262 0.0620 0.0225 -0.0300 0.1071 -0.1035 -0.0262 37 O1 2px 0.0599 -0.0186 0.0805 0.0029 0.1207 0.0509 0.0102 0.0705 -0.1456 -0.0103 38 O1 2px 0.0156 0.0002 -0.0063 0.2490 0.4312 -0.0959 0.7189 -1.8745 1.3582 -0.0340 39 O23 1s -0.0022 0.0159 -0.0623 0.0801 0.0384 -0.0783 0.1195 0.0487 -0.0333 -0.0532 40 O23 1s -0.0341 -0.0297 0.1046 -0.2535 -0.2060 0.2454 -0.4467 -0.0384 0.0286 0.0875 41 O23 2px -0.0365 -0.1282 0.0111 0.0263 0.1077 -0.0221 0.0299 -0.0545 -0.1238 0.0290 42 O23 2px -0.0469 -0.1249 0.0114 -0.0029 0.0731 -0.0504 -0.0108 -0.0931 -0.1832 0.0137 43 O23 2px -0.0413 0.0074 -0.0919 -0.2495 0.7476 0.1004 -0.7333 -0.3718 0.9484 -0.0454 44 O23 2py -0.0180 0.0655 0.1036 0.0459 0.0095 -0.0394 0.0538 0.1544 -0.0487 0.0427 45 O23 2py -0.0323 0.0621 0.1193 -0.0042 0.0978 -0.0883 -0.0165 0.1354 -0.0636 0.0114 46 O23 2py -0.0142 0.0006 0.0599 -0.4341 0.0630 0.1748 -1.2711 -1.9348 1.0271 0.0348 47 N1 1s 0.0047 -0.0027 0.0199 -0.0604 0.0213 -0.0318 -0.0723 0.0042 0.0118 -0.0200 48 N1 2px -0.0181 0.0012 -0.0594 0.0395 -0.1089 -0.0396 0.0827 -0.1921 -0.2650 -0.0651 49 N1 2px -0.0188 0.0285 -0.1162 -0.0044 -0.0144 -0.2091 0.1330 -0.9489 -0.6333 -0.0397 50 N1 2py -0.0279 0.0270 -0.0990 0.0693 0.0418 -0.0682 0.1455 0.0918 0.2487 -0.0973 51 N1 2py -0.0229 0.0304 -0.1594 -0.0061 0.1761 -0.3626 0.2399 0.4720 0.6244 -0.0304 52 N1 2pz -0.0072 0.0124 -0.0881 0.0841 0.0116 0.1616 0.1502 -0.0974 -0.1202 0.4009 53 N1 2pz -0.0462 0.0302 -0.1253 0.0506 0.0874 0.1550 0.1576 -0.3001 -0.3386 1.0145 54 N2 1s -0.0053 0.0027 -0.0198 -0.0303 -0.0211 -0.0160 -0.0361 -0.0036 -0.0121 -0.0107 55 N2 2px -0.0273 0.0233 -0.1171 -0.0400 -0.0185 0.0391 -0.0839 -0.0154 0.0820 0.0506 56 N2 2px -0.0565 0.0427 -0.1894 0.0040 0.1442 0.2091 -0.1385 -0.0630 0.2217 -0.0071 57 N2 2pz 0.0287 -0.0140 0.0824 0.0422 -0.0119 0.0807 0.0759 0.0962 0.1205 0.1972 58 N2 2pz 0.0247 -0.0283 0.1312 0.0252 -0.0873 0.0767 0.0811 0.2989 0.3396 0.4971 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0086 0.0050 0.0535 0.0590 0.1269 0.1494 0.1837 0.2119 0.2190 0.2882 1 FE 1s 0.0002 -0.0064 0.0014 0.1763 0.0001 -0.0110 0.0192 -0.0004 -0.0002 0.0001 2 FE 1s 0.0005 0.0181 0.0028 0.3472 0.0004 -0.0729 0.0296 -0.0009 -0.0003 0.0003 3 FE 1s 0.0010 -0.1417 0.0048 0.6159 -0.0005 0.1990 0.1000 -0.0002 -0.0006 0.0005 4 FE 1s -0.0399 3.4775 -0.0281 -4.3004 0.0168 -6.1914 1.3719 -0.0088 -0.0008 -0.0064 5 FE 1s 0.0025 -2.0560 0.0247 3.3410 -0.0043 1.9909 -0.9088 0.0005 0.0030 0.0031 6 FE 1s 0.0073 0.0856 -0.0054 -0.6098 -0.0016 0.2839 0.2513 0.0012 -0.0006 -0.0002 7 FE 2px -0.0098 0.0000 -0.0032 0.0001 -0.0276 -0.0001 0.0000 0.0079 0.0009 0.0172 8 FE 2px -0.0717 -0.0001 -0.0234 0.0004 -0.2021 -0.0004 -0.0003 0.0580 0.0065 0.1272 9 FE 2px -0.0254 -0.0001 0.0107 -0.0001 -0.1549 -0.0009 -0.0001 0.0533 0.0535 0.0830 10 FE 2px 0.5754 0.0007 0.0326 -0.0022 2.4434 0.0107 0.0032 -0.8190 -1.1390 0.1082 11 FE 2px -2.0936 -0.0036 -1.4519 0.0163 0.0326 -0.0006 0.0000 0.0484 0.8315 -1.5165 12 FE 2pz -0.0003 0.0149 0.0001 0.0052 -0.0001 0.0291 0.0023 0.0001 0.0001 0.0000 13 FE 2pz -0.0020 0.1093 0.0005 0.0377 -0.0009 0.2134 0.0168 0.0004 0.0006 0.0002 14 FE 2pz -0.0005 0.0050 0.0004 0.0427 -0.0002 0.1499 -0.0295 0.0002 0.0004 0.0000 15 FE 2pz 0.0261 -1.1713 -0.0113 -1.0045 0.0018 -0.4949 -0.8407 0.0012 -0.0048 -0.0002 16 FE 2pz -0.0755 1.5008 0.0072 0.4404 0.0020 -0.5755 -0.0034 -0.0024 0.0011 -0.0009 17 FE 3d0 -0.0023 -0.0980 0.0006 0.0483 0.0002 -0.1045 0.1475 0.0008 -0.0007 0.0001 18 FE 3d0 -0.0037 0.0137 -0.0007 -0.0815 -0.0004 -0.1147 0.2249 -0.0010 0.0002 -0.0010 19 FE 3d0 0.0387 -0.2796 0.0071 1.1317 0.0032 1.2519 -4.3521 -0.0010 0.0068 0.0064 20 FE 3d1+ -0.0377 0.0003 -0.0158 0.0001 -0.0682 0.0002 -0.0005 -0.0629 0.0835 -0.0813 21 FE 3d1+ -0.0342 -0.0005 -0.0262 -0.0007 0.0960 -0.0004 0.0012 -0.1329 0.0564 -0.0698 22 FE 3d1+ 0.6505 -0.0003 0.9351 -0.0077 0.1103 -0.0041 -0.0009 2.0760 0.3287 1.3996 23 FE 3d2+ -0.0456 0.0006 -0.0364 -0.0009 0.0377 0.0010 -0.0006 -0.1551 0.0312 0.0743 24 FE 3d2+ -0.0540 -0.0003 -0.0669 0.0033 -0.0643 0.0000 0.0008 -0.1566 -0.0598 0.0485 25 FE 3d2+ 0.9041 0.0008 0.9821 -0.0065 0.2024 -0.0045 -0.0054 3.2189 -0.4296 -2.0403 26 FE 4f0 -0.0005 -0.0019 0.0003 0.0035 0.0008 -0.0017 -0.0010 0.0001 0.0000 0.0007 27 FE 4f1+ -0.0023 -0.0005 0.0034 -0.0008 -0.0013 0.0000 0.0003 0.0008 0.0056 0.0020 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0026 -0.0038 -0.0054 29 FE 4f3+ 0.0006 0.0020 0.0000 0.0008 -0.0005 -0.0061 0.0020 -0.0008 0.0002 0.0003 30 H1 1s -0.0090 0.0720 0.0392 -0.0622 0.0145 0.0792 -0.0392 -0.0120 0.1760 -0.0222 31 H1 1s -0.1748 0.2185 0.0669 -0.4607 0.2302 0.8642 -0.1750 0.1370 2.3486 -0.7363 32 H2 1s 0.0083 0.1444 -0.0405 -0.1232 -0.0149 0.1586 -0.0789 0.0126 -0.1759 0.0221 33 H2 1s 0.1635 0.4429 -0.0784 -0.9205 -0.2373 1.7340 -0.3547 -0.1272 -2.3525 0.7360 34 O1 1s 0.0427 0.0223 0.0312 -0.0730 0.0505 0.0720 0.0260 -0.0224 0.0364 -0.0772 35 O1 1s -0.0940 -0.0541 -0.1040 0.2777 -0.5562 -0.6330 -0.0786 0.0753 -0.3415 1.1309 36 O1 2px 0.0136 -0.0826 -0.0716 -0.0643 0.0246 0.0167 0.0232 -0.0564 -0.2224 0.0466 37 O1 2px 0.0499 -0.1817 -0.1680 -0.0089 0.0990 0.0040 -0.0414 -0.2153 -0.7219 0.0105 38 O1 2px 0.7390 0.8540 0.7528 0.4173 -0.3905 -1.3129 -0.3311 -0.5349 -2.0646 2.1183 39 O23 1s -0.0452 0.0442 -0.0329 -0.1452 -0.0515 0.1435 0.0518 0.0233 -0.0360 0.0771 40 O23 1s 0.0982 -0.1084 0.1106 0.5544 0.5620 -1.2597 -0.1568 -0.0811 0.3403 -1.1299 41 O23 2px -0.1273 0.0824 -0.1522 0.0666 -0.0174 -0.0169 -0.0236 0.2135 -0.0999 0.0807 42 O23 2px -0.1983 0.1821 -0.3245 0.0142 0.0588 -0.0025 0.0405 0.5498 -0.2824 0.0571 43 O23 2px 2.4330 -0.8468 2.9876 -0.4532 -1.0894 1.3094 0.3265 1.4208 -1.7230 1.1407 44 O23 2py 0.0911 0.1431 0.0076 0.1117 0.0391 -0.0270 -0.0405 -0.1878 -0.2003 0.0075 45 O23 2py 0.1710 0.3161 -0.0055 0.0176 0.0804 -0.0008 0.0707 -0.5641 -0.6744 -0.0212 46 O23 2py -0.5458 -1.4715 -0.8742 -0.7304 0.1604 2.2797 0.5762 -1.4242 -1.3946 1.7859 47 N1 1s -0.0186 0.1049 -0.0258 0.0759 -0.0630 0.0351 0.0370 0.0086 -0.0058 -0.0731 48 N1 2px 0.3654 -0.0778 -0.1547 -0.1163 -0.1625 -0.0388 -0.0728 -0.1406 0.1046 0.0309 49 N1 2px 1.0202 -0.2283 -0.7980 -0.4082 -0.6258 -0.3340 -0.9918 -1.8780 0.6356 0.9986 50 N1 2py 0.0202 -0.1358 -0.0595 -0.2014 0.1180 -0.0665 -0.1261 0.1006 -0.0752 -0.0975 51 N1 2py 0.3163 -0.3996 0.1399 -0.7109 1.2447 -0.5788 -1.7214 1.3361 -0.3322 -0.0426 52 N1 2pz -0.0809 -0.0460 0.2279 -0.2194 -0.0293 -0.0068 0.2851 -0.0551 -0.1016 -0.1408 53 N1 2pz -0.2594 -0.2722 0.8577 -1.3544 0.4169 -0.6707 2.4018 -0.7402 -0.3428 0.0806 54 N2 1s 0.0176 0.0523 0.0271 0.0374 0.0628 0.0178 0.0187 -0.0086 0.0060 0.0732 55 N2 2px 0.2043 0.0794 -0.1255 0.1174 0.0205 0.0384 0.0729 0.0171 -0.0131 -0.0690 56 N2 2px 0.7847 0.2334 -0.2655 0.4104 0.7583 0.3363 0.9956 0.2198 0.0294 0.4610 57 N2 2pz 0.0956 -0.0218 -0.2309 -0.1067 0.0288 -0.0037 0.1430 0.0556 0.1013 0.1405 58 N2 2pz 0.2946 -0.1319 -0.8745 -0.6644 -0.4195 -0.3403 1.2001 0.7434 0.3366 -0.0855 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3432 0.6522 0.7817 0.8311 0.9123 1.1565 1.1941 1.2355 1.2770 1 FE 1s 0.1209 0.0435 0.0001 0.0027 -0.0003 -0.0001 -0.0130 0.0000 -0.0001 2 FE 1s 0.2332 0.1831 -0.0005 0.0708 -0.0011 -0.0015 -0.0313 -0.0001 -0.0008 3 FE 1s 0.4895 -0.2386 0.0030 -0.2661 0.0020 0.0033 -0.0555 0.0002 0.0015 4 FE 1s -3.5833 2.3322 0.0016 -0.0194 0.0093 0.0034 1.8832 -0.0007 -0.0024 5 FE 1s -0.2333 -0.4365 -0.0005 -0.0080 -0.0022 0.0063 0.4513 0.0006 0.0029 6 FE 1s 0.3081 -0.2149 0.0001 -0.0035 -0.0003 -0.0019 -0.2443 -0.0001 -0.0007 7 FE 2px 0.0000 0.0001 -0.0272 -0.0006 -0.0133 -0.0118 0.0001 -0.0147 0.0036 8 FE 2px -0.0002 0.0004 -0.2051 -0.0046 -0.1008 -0.0904 0.0005 -0.1132 0.0277 9 FE 2px 0.0002 -0.0004 0.1243 0.0027 0.0475 0.0932 -0.0005 0.0856 -0.0085 10 FE 2px -0.0009 0.0010 -0.0807 -0.0022 0.0980 -0.8533 0.0042 0.0255 0.3499 11 FE 2px 0.0013 -0.0014 0.6282 0.0199 0.6169 0.4844 -0.0017 0.2964 -0.7128 12 FE 2pz -0.0186 0.0383 0.0000 -0.0020 0.0001 0.0000 -0.0056 0.0000 0.0000 13 FE 2pz -0.1371 0.2870 -0.0001 -0.0155 0.0011 -0.0003 -0.0433 -0.0002 0.0000 14 FE 2pz -0.1870 -0.1355 -0.0014 0.1222 -0.0022 0.0001 0.0434 0.0003 -0.0001 15 FE 2pz 2.6480 -0.0878 0.0005 -0.0901 0.0006 -0.0045 -0.9285 -0.0005 -0.0003 16 FE 2pz -0.3298 -0.4965 0.0110 -0.7601 0.0111 0.0024 0.1077 0.0001 0.0023 17 FE 3d0 0.0289 -0.2356 -0.0114 0.8444 -0.0136 -0.0017 0.1055 0.0002 -0.0004 18 FE 3d0 0.1610 0.3754 0.0210 -1.5572 0.0253 0.0030 -0.1255 -0.0004 0.0007 19 FE 3d0 -1.8555 -0.6672 -0.0280 2.0363 -0.0298 -0.0062 -0.2357 0.0010 0.0002 20 FE 3d1+ 0.0001 0.0013 0.3215 -0.0044 -0.4564 -0.5323 0.0042 0.0393 -0.2016 21 FE 3d1+ -0.0003 -0.0031 -0.9931 0.0044 0.8276 1.2821 -0.0099 -0.0751 0.4206 22 FE 3d1+ -0.0011 0.0023 1.0611 -0.0010 -0.7660 -0.2010 0.0024 0.4896 -0.2150 23 FE 3d2+ -0.0009 0.0011 0.0517 -0.0092 -0.6280 0.4844 -0.0034 0.1118 0.1697 24 FE 3d2+ 0.0024 -0.0011 0.1588 0.0220 1.4433 -1.1391 0.0078 -0.2537 -0.4163 25 FE 3d2+ -0.0058 0.0027 -0.5926 -0.0404 -2.0418 0.6532 -0.0050 0.7461 0.2438 26 FE 4f0 0.0065 -0.0046 0.0003 0.0109 0.0001 0.0005 -0.0012 0.0006 -0.0001 27 FE 4f1+ 0.0003 0.0000 0.0040 0.0000 -0.0029 0.0030 -0.0002 0.0000 -0.0067 28 FE 4f2+ 0.0003 0.0000 -0.0007 -0.0002 -0.0034 -0.0074 0.0001 -0.0059 0.0018 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0006 0.0002 30 H1 1s 0.0283 0.0844 0.1714 -0.0854 0.0381 -0.4669 0.7694 0.0818 0.7323 31 H1 1s 1.4342 -0.3451 -0.1366 0.1218 0.2137 1.2382 -1.3826 -0.0665 -1.5191 32 H2 1s 0.0558 0.1688 -0.1689 -0.1795 -0.0317 0.4822 1.5352 -0.0821 -0.7287 33 H2 1s 2.8581 -0.6862 0.1318 0.2320 -0.2229 -1.2629 -2.7530 0.0664 1.5149 34 O1 1s -0.0309 -0.0130 0.0173 0.0122 -0.0006 -0.1766 0.0211 -0.0148 0.0237 35 O1 1s -0.0391 -0.0377 0.2506 -0.1146 0.0820 -0.0754 0.2201 -0.0114 0.3296 36 O1 2px -0.2466 0.0924 0.0822 -0.0401 -0.0644 -0.0033 -0.2557 0.0578 -0.3734 37 O1 2px -0.7219 0.0386 0.1115 0.1004 0.0155 -0.5127 0.2338 -0.1387 0.2611 38 O1 2px -1.4366 0.2736 -0.0119 0.1293 -0.0585 -1.1056 0.7981 -0.1208 1.0611 39 O23 1s -0.0623 -0.0260 -0.0178 0.0248 0.0005 0.1762 0.0388 0.0147 -0.0240 40 O23 1s -0.0773 -0.0749 -0.2459 -0.2427 -0.0771 0.0805 0.4402 0.0111 -0.3280 41 O23 2px 0.2462 -0.0925 -0.2258 0.0390 0.2196 -0.0216 0.2570 0.0441 -0.1538 42 O23 2px 0.7201 -0.0368 0.3404 -0.0993 -0.1939 -0.1602 -0.2303 0.0281 0.0873 43 O23 2px 1.4301 -0.2699 -0.6328 -0.1675 -1.4834 -0.5417 -0.7924 0.0091 0.8968 44 O23 2py 0.4264 -0.1593 0.2234 0.0690 -0.2048 0.0145 0.4452 0.0417 -0.3412 45 O23 2py 1.2480 -0.0645 -0.0645 -0.1753 0.1353 -0.5015 -0.3978 -0.1772 0.2520 46 O23 2py 2.4855 -0.4728 0.3575 -0.2134 0.7903 -0.9768 -1.3701 -0.1450 0.7050 47 N1 1s -0.0280 0.1296 -0.1244 0.0414 -0.0496 -0.0193 -0.0024 -0.0130 0.0121 48 N1 2px -0.0917 -0.5736 0.0402 -0.1468 0.2405 0.0275 -0.0349 1.2850 -0.8058 49 N1 2px 0.0402 0.5004 -0.8030 0.3809 0.2534 0.0369 -0.1189 -1.2268 0.7178 50 N1 2py -0.1595 -0.9929 0.7053 -0.2477 0.1521 0.3744 -0.0632 -1.0395 0.0554 51 N1 2py 0.0628 0.8691 -0.7670 0.6460 -0.7273 -0.0918 -0.2050 0.8606 0.2511 52 N1 2pz -0.0802 -0.5053 0.4046 -0.2405 0.2127 0.2612 0.2197 0.5610 0.4964 53 N1 2pz 0.7961 1.4715 -0.8145 -0.0606 -0.1663 -0.1437 -0.0013 -0.5188 -0.1461 54 N2 1s -0.0139 0.0648 0.1235 0.0244 0.0489 0.0193 -0.0013 0.0130 -0.0122 55 N2 2px 0.0919 0.5729 0.6241 0.1641 0.2474 0.3398 0.0332 -0.2569 -0.3527 56 N2 2px -0.0382 -0.5008 -1.0494 -0.4080 -0.4890 -0.0563 0.1177 0.1314 0.5761 57 N2 2pz -0.0398 -0.2521 -0.3994 -0.1343 -0.2072 -0.2580 0.1129 -0.5607 -0.4919 58 N2 2pz 0.3984 0.7357 0.8150 -0.0101 0.1688 0.1429 -0.0014 0.5181 0.1410 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1108 -1.5356 -0.9080 -0.7957 -0.7470 -0.7158 -1.0377 -0.9848 -0.1549 -0.0707 1 FE 2py -0.1580 -0.0091 0.0130 -0.0115 -0.0046 0.0000 -0.0006 0.0025 0.0055 -0.0047 2 FE 2py -1.0478 -0.0634 0.0930 -0.0825 -0.0326 0.0000 -0.0044 0.0184 0.0402 -0.0345 3 FE 2py -0.5507 -0.0196 0.0318 -0.0654 -0.0494 0.0000 -0.0052 -0.0117 -0.0188 -0.0267 4 FE 2py -0.0049 0.0470 -0.0751 0.1098 0.0605 -0.0001 0.0188 0.0043 0.5441 1.0360 5 FE 2py -0.0002 -0.0026 -0.0071 0.2216 0.2137 0.0002 0.0173 0.0687 -1.8964 -1.4379 6 FE 3d2- -0.0010 -0.0200 0.0425 0.0881 -0.0341 -0.0002 -1.2110 -0.3792 -0.0224 0.0553 7 FE 3d2- -0.0005 -0.0174 0.0180 0.0847 -0.0110 -0.0001 -0.3237 -0.0958 -0.0160 -0.0380 8 FE 3d2- 0.0012 -0.0076 0.0442 0.1740 0.1458 -0.0002 0.0390 0.1080 0.0875 0.9334 9 FE 3d1- -0.0012 -0.0316 0.1215 0.0500 0.0799 0.0002 0.3600 -1.2227 0.0085 0.0402 10 FE 3d1- -0.0005 -0.0307 0.0646 0.0663 0.0915 0.0003 0.0982 -0.3121 -0.0334 -0.0464 11 FE 3d1- -0.0016 0.0010 0.0279 0.1434 0.1465 0.0002 0.0094 0.0937 0.2564 -0.1892 12 FE 4f3- 0.0019 0.0001 0.0000 0.0004 0.0004 -0.0035 0.0000 0.0002 0.0000 0.0002 13 FE 4f2- -0.0004 0.0017 -0.0023 -0.0014 0.0038 -0.0001 -0.0008 -0.0008 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0003 -0.0004 -0.0002 0.0013 15 H2 1s -0.0002 -0.1727 -0.3296 -0.0195 0.0715 0.0000 -0.0026 -0.0579 0.0073 -0.0668 16 H2 1s -0.0012 -0.0214 -0.1367 -0.1605 -0.0912 -0.0001 -0.0200 -0.0953 0.1296 0.6409 17 O1 2py -0.0007 0.0037 -0.0697 0.2801 -0.3715 -0.3578 0.0718 -0.0234 0.0511 0.0716 18 O1 2py -0.0016 0.0011 -0.0535 0.2203 -0.3212 -0.3023 0.0704 -0.0279 0.0082 0.0852 19 O1 2py -0.0002 0.0007 -0.0104 -0.0970 -0.1854 -0.0862 -0.0069 -0.0581 0.3546 -0.3663 20 O23 1s -0.0067 0.6251 -0.0961 -0.0503 0.0173 -0.0003 -0.0271 -0.0985 0.0665 -0.0870 21 O23 1s 0.0103 -0.7351 0.1711 -0.0152 -0.1764 -0.0002 0.0536 0.1481 -0.3571 0.0735 22 O23 2px 0.0039 0.0246 0.4051 -0.2134 0.2597 -0.6175 -0.0531 0.0863 0.0093 -0.1548 23 O23 2px 0.0032 0.0032 0.3344 -0.1949 0.2022 -0.5215 -0.0496 0.0973 0.0973 -0.1359 24 O23 2px 0.0001 0.0107 0.0629 -0.0081 0.0713 -0.1485 0.0046 0.0476 0.0647 1.9463 25 O23 2py 0.0053 0.0502 0.5610 0.1932 -0.2973 0.3567 0.0515 0.1025 0.1187 -0.1251 26 O23 2py 0.0018 0.0084 0.4706 0.1050 -0.2950 0.3009 0.0545 0.1127 0.1855 -0.0647 27 O23 2py 0.0000 0.0197 0.0891 -0.2079 -0.2478 0.0857 -0.0058 -0.0333 0.8182 2.6350 28 N1 1s -0.0028 -0.0014 0.0100 0.1487 0.1257 0.0001 0.0042 0.0318 0.0368 -0.0063 29 N1 2px 0.0019 0.0003 -0.0234 -0.3789 -0.3201 -0.0049 -0.0239 -0.0938 0.0417 -0.0911 30 N1 2px 0.0014 0.0041 -0.0305 -0.3983 -0.3211 0.0026 -0.0293 -0.1443 0.1751 -0.4694 31 N1 2py 0.0031 0.0018 -0.0410 -0.6491 -0.5426 0.0025 -0.0289 -0.1643 -0.0615 0.0843 32 N1 2py 0.0048 -0.0095 -0.0350 -0.8001 -0.6646 -0.0018 -0.0597 -0.2725 0.1860 0.3991 33 N1 2pz 0.0027 0.0005 -0.0307 -0.5468 -0.4434 -0.0002 -0.0214 -0.1368 0.0201 0.1659 34 N1 2pz 0.0032 -0.0011 -0.0375 -0.5777 -0.5129 -0.0003 -0.0458 -0.2081 0.1506 0.5135 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0027 0.0062 -0.0010 -0.0666 0.1212 36 N2 2py 0.0013 -0.0083 0.0090 -0.0556 -0.0547 0.0014 -0.0045 -0.0114 -0.0577 0.6061 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0408 -0.0089 -0.0016 0.0534 0.0729 0.1261 0.2109 0.2184 0.2876 0.7805 1 FE 2py -0.0018 -0.0099 -0.0001 -0.0032 0.0001 0.0276 0.0079 -0.0010 0.0173 0.0271 2 FE 2py -0.0134 -0.0722 -0.0009 -0.0234 0.0004 0.2026 0.0577 -0.0071 0.1273 0.2044 3 FE 2py -0.0148 -0.0256 -0.0003 0.0107 0.0002 0.1541 0.0516 -0.0541 0.0824 -0.1245 4 FE 2py -0.1229 0.5826 0.0066 0.0325 -0.0039 -2.4462 -0.7894 1.1499 0.1085 0.0786 5 FE 2py 0.7374 -2.0995 -0.0277 -1.4486 0.0060 -0.0353 0.0336 -0.8338 -1.5187 -0.6199 6 FE 3d2- 0.0426 0.0428 0.0006 0.0344 -0.0001 0.0367 0.1490 0.0268 -0.0716 0.0533 7 FE 3d2- 0.0489 0.0523 0.0008 0.0656 -0.0003 -0.0647 0.1497 -0.0645 -0.0459 0.1504 8 FE 3d2- -0.4027 -0.9077 -0.0132 -0.9861 0.0041 0.1952 -3.2214 -0.3513 2.0390 -0.5782 9 FE 3d1- -0.0819 -0.0354 -0.0005 -0.0150 0.0002 0.0655 -0.0616 -0.0786 -0.0783 -0.3205 10 FE 3d1- -0.0252 -0.0324 -0.0005 -0.0253 -0.0001 -0.0990 -0.1310 -0.0501 -0.0656 1.0087 11 FE 3d1- 0.1060 0.6521 0.0089 0.9358 -0.0042 -0.1009 2.0647 -0.3762 1.3981 -1.0726 12 FE 4f3- -0.0006 0.0002 0.0021 -0.0004 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 -0.0001 0.0004 -0.0007 0.0022 0.0023 -0.0041 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0022 0.0000 0.0015 0.0000 0.0018 -0.0001 -0.0062 0.0017 -0.0040 15 H2 1s 0.0794 0.0151 0.0003 -0.0685 0.0004 0.0247 0.0281 0.3047 0.0385 0.2959 16 H2 1s -0.4125 0.3002 0.0038 -0.1235 0.0018 0.3920 -0.1417 4.0771 1.2694 -0.2437 17 O1 2py 0.0487 -0.0890 -0.0685 -0.0780 0.0672 0.0199 0.1619 -0.0109 0.0383 0.1783 18 O1 2py 0.0741 -0.1464 -0.1469 -0.1597 0.2049 -0.0059 0.4376 -0.0630 0.0347 -0.1884 19 O1 2py -0.1698 1.3665 0.6817 1.7420 -1.3168 0.5984 1.1258 0.4337 0.0555 0.4102 20 O23 1s 0.0572 -0.0757 -0.0011 -0.0548 0.0004 0.0874 0.0407 0.0628 0.1342 0.0316 21 O23 1s -0.0502 0.1677 0.0022 0.1854 -0.0023 -0.9650 -0.1457 -0.5939 -1.9568 0.4316 22 O23 2px 0.0467 0.0916 -0.1149 0.0065 0.1154 -0.0395 -0.1846 0.2028 0.0059 -0.2269 23 O23 2px 0.0617 0.1753 -0.2483 -0.0053 0.3536 -0.0822 -0.5502 0.6834 -0.0227 0.0641 24 O23 2px -1.0117 -0.5634 1.1393 -0.8756 -2.2669 -0.1759 -1.3958 1.4291 1.7841 -0.3513 25 O23 2py 0.1783 -0.0254 0.0669 -0.1456 -0.0661 -0.0275 0.0038 0.3293 0.0875 -0.0361 26 O23 2py 0.2554 -0.0022 0.1448 -0.3321 -0.2028 -0.1530 -0.0787 1.0583 0.0294 -0.2666 27 O23 2py -2.0961 1.8188 -0.6398 1.9937 1.3038 0.8813 -0.1655 3.3407 3.2033 0.2122 28 N1 1s -0.0214 -0.0314 -0.0003 -0.0461 0.0004 0.1089 0.0150 0.0101 -0.1268 0.2137 29 N1 2px -0.2481 0.0196 0.3522 -0.0554 0.3105 -0.1197 0.1028 0.0731 -0.0972 -0.6979 30 N1 2px -0.6207 0.3108 1.0254 0.1566 1.2897 -1.2424 1.3461 0.2994 -0.0412 0.7514 31 N1 2py -0.0179 0.3962 -0.1974 -0.2214 -0.1787 0.0263 -0.0251 -0.0166 -0.0812 -0.8414 32 N1 2py -0.0732 1.3966 -0.5694 -0.6295 -0.7461 -0.8017 -0.3384 -0.2441 0.9523 1.6683 33 N1 2pz 0.2102 -0.1572 -0.0030 0.3977 -0.0013 0.0482 -0.0931 0.1779 -0.2432 -0.6893 34 N1 2pz 0.5922 -0.4902 -0.0095 1.5034 -0.0062 -0.7296 -1.2731 0.6141 0.1482 1.4094 35 N2 2py 0.2055 0.1723 0.2060 -0.0601 0.1799 0.1156 -0.1016 -0.0717 0.0437 0.1835 36 N2 2py 0.4994 0.4036 0.5963 -0.4401 0.7494 0.6706 -1.3350 -0.3817 0.5123 0.1835 Orbital 21 22 23 24 25 26 Energy 0.9090 1.1523 1.2355 1.2650 1.2763 1.2933 1 FE 2py 0.0137 -0.0120 -0.0149 -0.0001 0.0036 0.0000 2 FE 2py 0.1035 -0.0921 -0.1141 -0.0004 0.0279 0.0001 3 FE 2py -0.0495 0.0950 0.0867 0.0004 -0.0091 -0.0002 4 FE 2py -0.0933 -0.8526 0.0260 -0.0031 0.3612 0.0005 5 FE 2py -0.6250 0.4765 0.2948 0.0029 -0.7202 0.0000 6 FE 3d2- -0.6137 -0.4811 -0.1091 0.0010 -0.1644 0.0001 7 FE 3d2- 1.4458 1.1535 0.2527 -0.0021 0.4113 -0.0002 8 FE 3d2- -2.0515 -0.6727 -0.7449 0.0003 -0.2518 0.0013 9 FE 3d1- 0.4450 -0.5240 0.0383 0.0003 -0.1942 0.0006 10 FE 3d1- -0.8275 1.2888 -0.0749 0.0000 0.4124 -0.0015 11 FE 3d1- 0.7622 -0.1994 0.4888 0.0013 -0.2141 -0.0004 12 FE 4f3- 0.0000 -0.0005 0.0002 -0.0187 0.0003 0.0011 13 FE 4f2- -0.0036 0.0076 0.0059 0.0002 -0.0016 0.0004 14 FE 4f1- 0.0024 0.0026 -0.0001 0.0001 -0.0067 0.0000 15 H2 1s 0.0649 0.7926 -0.1447 0.0047 -1.2905 0.0014 16 H2 1s 0.3796 -2.1119 0.1202 -0.0112 2.6847 -0.0020 17 O1 2py -0.1664 -0.0172 0.0111 0.5560 0.0219 -0.1769 18 O1 2py 0.1313 0.0680 0.0637 -0.7426 -0.0299 0.2178 19 O1 2py 0.9770 0.0204 0.0475 0.5878 0.2545 0.0756 20 O23 1s -0.0018 0.3061 0.0252 0.0003 -0.0442 -0.0003 21 O23 1s 0.1434 0.1238 0.0188 0.0015 -0.5747 0.0007 22 O23 2px 0.2008 0.0084 0.0410 0.9679 -0.3398 -0.3087 23 O23 2px -0.1271 -0.5034 -0.1762 -1.2939 0.2507 0.3819 24 O23 2px -0.7933 -0.9643 -0.1427 1.0177 0.7233 0.1301 25 O23 2py 0.0145 -0.0194 0.0923 -0.5553 -0.5564 0.1788 26 O23 2py 0.0434 -0.7364 -0.1767 0.7427 0.3903 -0.2198 27 O23 2py 0.5794 -1.6296 -0.1537 -0.5961 1.7479 -0.0762 28 N1 1s 0.0870 -0.0337 -0.0224 0.0000 0.0214 0.0000 29 N1 2px -0.1579 0.3789 -1.0385 0.4266 0.0578 1.3340 30 N1 2px 0.7280 -0.0821 0.8595 -0.4428 0.2536 -1.0616 31 N1 2py -0.4202 0.4643 0.0845 -0.2442 -0.7329 -0.7692 32 N1 2py 0.5852 -0.0605 -0.2324 0.2527 1.0009 0.6109 33 N1 2pz -0.3687 0.4551 0.9712 -0.0037 0.8369 -0.0014 34 N1 2pz 0.3024 -0.2477 -0.8967 0.0005 -0.2309 0.0012 35 N2 2py -0.0735 -0.0955 0.9430 0.2476 -0.4113 0.7698 36 N2 2py -0.3379 0.0405 -0.8618 -0.2564 0.2760 -0.6117 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6776 -3.1078 -3.1089 -0.8755 -0.7857 -0.7748 -0.7522 -0.9734 -1.0372 -0.8891 1 FE 1s -0.6131 -0.0008 0.0003 -0.0965 0.0001 0.0003 -0.0170 0.0002 0.0019 0.0064 2 FE 1s -1.0871 0.0003 0.0000 -0.2032 0.0001 0.0006 -0.0377 0.0000 0.0033 0.0101 3 FE 1s -0.7210 -0.0078 0.0020 -0.1921 0.0000 0.0005 -0.0379 0.0025 0.0087 0.0328 4 FE 1s -0.0272 0.0203 -0.0050 0.1409 -0.0079 0.0040 0.5318 -0.0112 -0.0452 -0.1719 5 FE 1s 0.0264 0.0187 -0.0041 0.2225 0.0173 -0.0096 -1.2061 0.0050 0.0241 0.0914 6 FE 1s 0.0003 0.0050 -0.0013 -0.0992 -0.0016 0.0009 0.0766 -0.0008 -0.0025 -0.0101 7 FE 2px 0.0000 -0.0425 -0.1521 0.0000 -0.0190 -0.0052 -0.0002 0.0025 -0.0006 -0.0001 8 FE 2px 0.0000 -0.2820 -1.0090 0.0002 -0.1361 -0.0373 -0.0017 0.0182 -0.0043 -0.0005 9 FE 2px 0.0000 -0.1487 -0.5317 -0.0001 -0.0582 -0.0496 -0.0007 -0.0087 -0.0024 0.0014 10 FE 2px 0.0001 0.0002 -0.0013 -0.0011 0.1875 -0.0958 0.0033 -0.0996 0.0114 0.0057 11 FE 2px -0.0001 0.0003 0.0011 0.0016 0.1575 0.4070 -0.0006 0.1078 0.0041 -0.0105 12 FE 2pz 0.0000 0.1521 -0.0425 -0.0047 -0.0002 0.0001 0.0143 0.0001 0.0002 0.0008 13 FE 2pz -0.0001 1.0083 -0.2819 -0.0332 -0.0017 0.0008 0.1025 0.0005 0.0013 0.0053 14 FE 2pz -0.0006 0.5347 -0.1494 -0.0649 -0.0015 0.0009 0.0967 -0.0005 -0.0018 -0.0066 15 FE 2pz 0.0054 -0.0189 0.0043 0.3704 0.0107 -0.0059 -0.6514 0.0114 0.0395 0.1520 16 FE 2pz -0.0058 -0.0093 0.0023 0.2297 0.0015 -0.0009 -0.0266 0.0012 0.0022 0.0091 17 FE 3d0 -0.0013 -0.0003 0.0001 -0.0356 0.0019 -0.0017 -0.0933 -0.1018 -0.3140 -1.2118 18 FE 3d0 -0.0016 0.0054 -0.0014 -0.0274 0.0005 -0.0006 -0.0246 -0.0332 -0.1013 -0.3930 19 FE 3d0 -0.0041 0.0123 -0.0032 -0.3167 -0.0086 0.0046 0.5050 -0.0061 -0.0205 -0.0797 20 FE 3d1+ -0.0001 -0.0006 -0.0019 0.0008 -0.0636 0.1297 -0.0017 -1.0039 -0.7019 0.2658 21 FE 3d1+ 0.0000 -0.0006 -0.0019 0.0008 -0.0172 0.1299 -0.0010 -0.2935 -0.2255 0.0831 22 FE 3d1+ -0.0001 -0.0010 -0.0025 0.0013 0.0763 0.4309 -0.0019 0.2167 0.0058 -0.0198 23 FE 3d2+ 0.0000 0.0001 0.0006 -0.0011 0.0885 -0.1088 0.0009 0.7535 -0.9756 0.1892 24 FE 3d2+ -0.0007 0.0001 0.0002 -0.0019 0.0358 -0.0990 0.0007 0.2084 -0.2979 0.0604 25 FE 3d2+ 0.0002 0.0007 0.0020 -0.0007 0.0643 0.0158 0.0008 -0.0256 0.0095 0.0000 26 FE 4f0 0.0003 0.0004 -0.0001 0.0013 0.0002 0.0012 0.0035 0.0002 -0.0001 -0.0005 27 FE 4f1+ 0.0000 -0.0003 -0.0010 -0.0005 -0.0007 0.0005 0.0004 0.0004 -0.0001 0.0000 28 FE 4f2+ 0.0000 0.0005 0.0003 0.0007 -0.0029 0.0000 -0.0006 0.0006 -0.0002 0.0001 29 FE 4f3+ 0.0001 -0.0004 -0.0003 0.0012 -0.0001 0.0000 0.0033 -0.0001 -0.0002 -0.0007 30 O1 2pz -0.0006 -0.0032 -0.0030 0.1724 0.4293 -0.1679 0.2788 -0.1104 0.0175 -0.0467 31 O1 2pz 0.0002 -0.0030 -0.0031 0.1410 0.3648 -0.1026 0.2269 -0.1096 0.0181 -0.0406 32 O1 2pz -0.0017 0.0022 -0.0013 -0.1770 -0.0182 -0.2082 0.3571 -0.0851 -0.0140 -0.0339 33 O23 2pz -0.0016 -0.0033 0.0049 0.3507 -0.4397 0.1699 0.5349 0.0987 -0.0557 -0.0979 34 O23 2pz 0.0000 -0.0026 0.0044 0.2861 -0.3738 0.1042 0.4359 0.0990 -0.0515 -0.0860 35 O23 2pz -0.0033 0.0049 -0.0007 -0.3523 0.0017 0.2168 0.7091 0.0755 -0.0182 -0.0910 36 N1 1s -0.0021 0.0022 -0.0021 0.1151 0.0382 0.1069 -0.1011 0.0223 0.0021 0.0057 37 N1 2px -0.0001 -0.0016 0.0013 -0.2805 -0.0832 -0.2606 0.2507 -0.0658 -0.0151 -0.0067 38 N1 2px 0.0006 -0.0006 0.0023 -0.2703 -0.2100 -0.4800 0.2714 -0.1649 -0.0072 -0.0111 39 N1 2py -0.0001 -0.0027 0.0027 -0.4853 -0.1749 -0.4598 0.4335 -0.1089 0.0011 -0.0193 40 N1 2py 0.0010 -0.0014 0.0030 -0.4669 -0.1375 -0.4330 0.4701 -0.1493 -0.0143 -0.0303 41 N1 2pz -0.0002 -0.0020 0.0021 -0.3945 -0.1419 -0.3779 0.3372 -0.0908 -0.0145 -0.0267 42 N1 2pz 0.0018 -0.0046 0.0033 -0.4257 -0.1551 -0.4611 0.4257 -0.1630 -0.0091 -0.0111 43 N2 1s -0.0010 0.0017 0.0011 0.0569 -0.0355 -0.1087 -0.0503 -0.0214 0.0008 0.0058 44 N2 2px 0.0002 0.0024 0.0015 0.2771 -0.1795 -0.5372 -0.2494 -0.1237 0.0054 0.0260 45 N2 2px -0.0003 0.0021 0.0028 0.2664 -0.2098 -0.6247 -0.2705 -0.2062 0.0037 0.0441 46 N2 2pz -0.0002 -0.0016 -0.0011 -0.1948 0.1326 0.3836 0.1680 0.0863 0.0006 -0.0270 47 N2 2pz 0.0007 -0.0032 -0.0013 -0.2104 0.1439 0.4681 0.2116 0.1602 -0.0010 -0.0274 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1788 -0.1372 -0.1040 -0.0336 -0.0263 -0.0006 -0.0004 0.0711 0.0839 0.1365 1 FE 1s -0.0145 -0.0001 -0.0095 0.0000 -0.0044 0.0268 -0.0131 0.1688 -0.0008 0.0005 2 FE 1s -0.0292 -0.0001 -0.0165 -0.0002 0.0049 0.0598 -0.0291 0.3226 -0.0016 0.0009 3 FE 1s -0.0468 -0.0002 -0.0422 0.0003 -0.0674 0.0707 -0.0347 0.6340 -0.0031 0.0016 4 FE 1s 0.4142 0.0023 0.5136 -0.0118 0.9548 0.5916 -0.2807 -4.5061 0.0218 -0.0113 5 FE 1s -6.6538 -0.0019 -7.8638 -0.0257 5.5135 -12.1350 5.8715 0.8058 -0.0527 0.0398 6 FE 1s 0.9431 0.0035 -8.2575 -0.0249 3.2209 -4.1164 1.9879 0.2245 -0.0047 0.0041 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0012 -0.0026 0.0000 -0.0139 -0.0222 8 FE 2px 0.0000 -0.0182 0.0000 -0.0072 0.0000 -0.0090 -0.0188 -0.0001 -0.1019 -0.1628 9 FE 2px 0.0000 -0.0128 0.0000 -0.0324 -0.0003 0.0127 0.0267 -0.0003 -0.0979 -0.1015 10 FE 2px 0.0003 0.1909 -0.0001 0.6278 0.0056 -0.2763 -0.5761 0.0066 2.3645 1.6670 11 FE 2px -0.0012 4.1500 0.0029 2.3677 0.0292 -0.8738 -1.8222 0.0124 0.8746 -2.5062 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0001 0.0092 -0.0045 0.0120 -0.0001 0.0000 13 FE 2pz -0.0355 0.0000 -0.0220 -0.0003 -0.0009 0.0674 -0.0327 0.0875 -0.0005 0.0002 14 FE 2pz 0.0223 0.0000 0.0170 0.0005 -0.0125 -0.0737 0.0357 0.0332 -0.0004 0.0005 15 FE 2pz -0.3287 0.0001 -0.2395 -0.0032 0.0339 1.2801 -0.6204 -1.4246 0.0140 -0.0098 16 FE 2pz 3.2903 0.0017 5.1502 0.0102 -2.9917 7.2377 -3.4976 -0.2898 0.0156 -0.0113 17 FE 3d0 -0.0361 0.0002 -0.0407 0.0003 -0.0826 0.0631 -0.0305 -0.0243 0.0002 0.0001 18 FE 3d0 0.0021 -0.0002 -0.0074 0.0012 -0.0449 -0.0127 0.0061 -0.0194 -0.0001 -0.0002 19 FE 3d0 0.5489 -0.0009 0.4647 0.0113 -0.4308 -2.0307 0.9821 0.9471 -0.0082 0.0010 20 FE 3d1+ 0.0002 -0.0541 0.0001 0.0569 0.0009 -0.0031 -0.0063 0.0002 -0.0071 -0.0886 21 FE 3d1+ 0.0000 -0.0066 -0.0001 0.0465 0.0002 -0.0001 -0.0010 -0.0013 -0.0011 0.0438 22 FE 3d1+ -0.0001 -0.6887 -0.0007 -0.5056 -0.0064 0.0932 0.1942 0.0011 0.0761 0.0756 23 FE 3d2+ 0.0003 0.0092 0.0002 0.0946 0.0015 0.0083 0.0173 -0.0008 -0.0030 0.0640 24 FE 3d2+ -0.0002 -0.0185 -0.0002 0.0345 0.0001 0.0050 0.0092 0.0024 -0.0029 0.0121 25 FE 3d2+ -0.0008 0.4679 -0.0001 0.2374 0.0035 -0.1547 -0.3264 0.0043 0.3080 -1.0714 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0029 -0.0009 0.0000 -0.0002 -0.0002 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0017 -0.0024 -0.0005 -0.0001 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0008 0.0010 0.0018 -0.0003 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0002 0.0002 0.0017 0.0007 0.0000 30 O1 2pz -0.0286 -0.0592 -0.0015 0.0443 0.0788 0.0131 -0.1065 0.0729 0.0535 -0.1210 31 O1 2pz -0.0430 -0.0736 -0.0082 0.0464 0.1268 0.0583 -0.1664 0.0670 0.1435 -0.2831 32 O1 2pz 0.4354 -0.5577 0.3792 -0.7348 -0.7986 -0.4157 1.3395 0.8994 -2.4606 1.1023 33 O23 2pz -0.0573 0.0590 -0.0031 -0.0478 0.1557 0.1435 0.0308 0.1452 -0.0543 0.1216 34 O23 2pz -0.0865 0.0736 -0.0164 -0.0524 0.2519 0.2794 0.0034 0.1321 -0.1446 0.2833 35 O23 2pz 0.8714 0.5545 0.7591 0.7724 -1.5757 -2.1673 -0.0969 1.8407 2.4551 -1.1053 36 N1 1s -0.0496 -0.0112 -0.0332 0.0048 0.0292 0.0946 -0.0594 0.0999 -0.0207 -0.0923 37 N1 2px 0.0048 0.1100 0.0077 -0.3620 -0.0979 0.0583 0.2979 -0.1378 0.3183 -0.0749 38 N1 2px -0.0006 0.0153 0.0039 -1.0707 -0.3483 0.1787 0.9272 -0.6404 1.5295 -0.0321 39 N1 2py 0.0089 -0.0928 0.0135 0.2512 -0.1577 -0.0727 0.1480 -0.2416 -0.1051 0.0328 40 N1 2py -0.0003 -0.2816 0.0071 0.8204 -0.5657 -0.2543 0.4068 -1.1207 -0.1965 0.5984 41 N1 2pz 0.1195 -0.0145 0.1813 -0.1684 0.3107 -0.3692 -0.0373 -0.0796 -0.0748 0.0972 42 N1 2pz 0.0103 -0.0980 0.1703 -0.4509 0.8948 -0.9787 -0.2388 -0.5802 -0.1869 1.0874 43 N2 1s -0.0248 0.0113 -0.0166 -0.0061 0.0143 0.0553 -0.0131 0.0498 0.0203 0.0926 44 N2 2px -0.0051 -0.0252 -0.0079 0.0315 0.0930 0.1702 0.1784 0.1394 0.0667 -0.0081 45 N2 2px 0.0003 -0.2362 -0.0048 0.1585 0.3336 0.5082 0.5059 0.6472 0.5868 0.5099 46 N2 2pz 0.0598 0.0143 0.0907 0.1645 0.1584 -0.0572 0.2434 -0.0383 0.0761 -0.0974 47 N2 2pz 0.0049 0.0974 0.0850 0.4391 0.4554 -0.0699 0.7440 -0.2824 0.1962 -1.0902 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1699 0.2105 0.2658 0.3381 0.3417 0.7421 0.7877 0.9751 1.2145 1.2188 1 FE 1s -0.0478 0.0476 -0.0004 0.1508 -0.0010 -0.0001 0.0104 0.0003 0.0162 0.1200 2 FE 1s -0.1089 0.0583 -0.0008 0.2940 -0.0021 -0.0003 -0.0774 0.0013 0.0423 0.3210 3 FE 1s -0.1075 0.3314 -0.0010 0.5982 -0.0041 0.0010 0.4883 -0.0004 0.0347 0.2295 4 FE 1s -0.5500 -3.9532 0.0071 -3.6039 0.0242 -0.0131 -3.6848 -0.0039 -0.3129 -2.2467 5 FE 1s -27.0640 29.6558 -0.0596 -6.1749 0.0471 0.0555 9.8809 -0.0506 -0.6729 -4.9470 6 FE 1s -2.2107 1.3900 -0.0019 -1.0533 0.0075 -0.0010 -0.2685 -0.0005 0.0456 0.3794 7 FE 2px 0.0000 0.0000 -0.0094 -0.0003 -0.0333 -0.0261 0.0001 0.0060 -0.0044 0.0005 8 FE 2px -0.0001 0.0001 -0.0689 -0.0022 -0.2457 -0.1969 0.0008 0.0452 -0.0334 0.0038 9 FE 2px 0.0004 -0.0001 -0.0830 -0.0014 -0.2194 0.1118 -0.0003 -0.0076 0.0768 -0.0097 10 FE 2px -0.0049 0.0010 1.6464 0.0326 4.5245 -0.8346 0.0037 -0.4769 -0.4475 0.0616 11 FE 2px -0.0048 0.0022 0.8803 0.0124 1.8421 1.2187 -0.0068 0.0787 0.3793 -0.0530 12 FE 2pz -0.0110 0.0122 0.0000 -0.0241 0.0001 -0.0002 -0.0397 -0.0001 -0.0009 -0.0060 13 FE 2pz -0.0806 0.0899 -0.0002 -0.1778 0.0009 -0.0016 -0.2989 -0.0005 -0.0069 -0.0454 14 FE 2pz -0.1577 0.0352 -0.0001 -0.2940 0.0023 0.0008 0.0845 -0.0011 -0.0230 -0.1700 15 FE 2pz 4.7928 0.7158 0.0020 6.8817 -0.0483 0.0043 1.9482 0.0194 0.5124 3.7491 16 FE 2pz 7.3462 -6.7004 0.0118 2.1022 -0.0155 -0.0037 -0.5260 0.0106 0.0808 0.5399 17 FE 3d0 0.0244 0.1156 0.0007 -0.2078 0.0014 -0.0008 -0.1454 0.0042 0.0929 0.6859 18 FE 3d0 -0.0173 0.1563 -0.0014 -0.0316 0.0004 0.0024 0.2905 -0.0107 -0.2615 -1.9230 19 FE 3d0 -2.5123 -8.2212 0.0097 -2.1480 0.0141 -0.0198 -3.9718 0.0090 0.0489 0.3347 20 FE 3d1+ 0.0000 -0.0004 -0.1245 0.0007 0.0086 0.2400 -0.0007 -0.3533 -0.7423 0.0991 21 FE 3d1+ 0.0005 0.0003 -0.0804 -0.0017 0.0951 -0.7919 0.0026 0.7702 1.6653 -0.2221 22 FE 3d1+ -0.0032 0.0021 3.0838 -0.0293 -4.6765 1.6106 -0.0046 -1.2884 -0.5601 0.0693 23 FE 3d2+ 0.0004 -0.0008 -0.1476 -0.0003 0.0176 -0.1424 0.0010 -0.7609 0.3253 -0.0408 24 FE 3d2+ -0.0004 0.0011 -0.1808 0.0018 0.0009 0.4784 -0.0031 1.6330 -0.7099 0.0892 25 FE 3d2+ -0.0066 0.0043 5.0067 0.0037 0.3307 0.0603 0.0026 -1.9964 -0.0556 0.0042 26 FE 4f0 -0.0036 -0.0042 0.0001 -0.0032 -0.0007 0.0003 -0.0036 -0.0002 -0.0018 -0.0179 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0000 -0.0063 0.0013 -0.0003 0.0019 0.0095 -0.0010 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0005 0.0063 -0.0019 0.0003 -0.0005 -0.0047 0.0007 29 FE 4f3+ 0.0017 -0.0011 -0.0013 0.0054 0.0004 -0.0003 0.0003 0.0004 0.0014 0.0098 30 O1 2pz -0.0847 -0.0020 -0.0814 0.1454 -0.1601 -0.0601 0.0099 -0.0845 0.1883 -0.1513 31 O1 2pz -0.2024 -0.0294 -0.2169 0.3434 -0.5150 -0.0465 0.1863 0.0372 0.2564 0.2841 32 O1 2pz 1.9338 -4.2312 -2.1868 -0.2881 -0.3123 -0.5556 -2.2336 0.7486 0.0899 0.4751 33 O23 2pz -0.1690 -0.0039 0.0811 0.2955 0.1572 0.0599 0.0193 0.0828 -0.2369 -0.2228 34 O23 2pz -0.4045 -0.0582 0.2156 0.6997 0.5074 0.0483 0.3719 -0.0324 -0.1286 0.6538 35 O23 2pz 3.8456 -8.4544 2.2112 -0.5678 0.3170 0.5197 -4.4724 -0.7343 0.1011 0.9565 36 N1 1s 0.0375 -0.0382 0.0050 -0.0312 0.0791 -0.1273 -0.1544 0.0003 -0.0265 -0.0118 37 N1 2px -0.0148 -0.1325 -0.1284 -0.1340 0.1097 0.0392 0.5689 0.1692 0.2424 0.2388 38 N1 2px 0.0124 -1.3179 -2.2689 0.5406 0.3889 -1.1001 -1.0748 0.4222 0.1244 0.1499 39 N1 2py -0.0253 -0.2293 0.1399 -0.2330 0.0120 0.7222 0.9816 -0.2765 0.3307 0.4421 40 N1 2py 0.0183 -2.2780 2.3948 0.9324 -0.4136 -0.7467 -1.8638 -0.5721 -0.1024 0.2860 41 N1 2pz 0.2402 0.0093 -0.0925 -0.1627 0.1043 0.5049 0.5579 0.1378 0.2331 -0.7359 42 N1 2pz 2.3537 1.9720 -0.9702 0.5042 0.8421 -1.0323 -0.9025 0.1406 -0.0407 0.5224 43 N2 1s 0.0188 -0.0192 -0.0049 -0.0163 -0.0788 0.1261 -0.0782 -0.0007 0.0232 -0.0108 44 N2 2px 0.0147 0.1325 0.0568 0.1350 0.0622 0.6359 -0.5727 -0.1580 0.3032 -0.3140 45 N2 2px -0.0128 1.3167 0.9336 -0.5410 -0.1515 -1.1791 1.0857 -0.2912 -0.0934 -0.1493 46 N2 2pz 0.1198 0.0049 0.0930 -0.0824 -0.1024 -0.5003 0.2834 -0.1378 -0.3615 -0.2988 47 N2 2pz 1.1741 0.9881 0.9720 0.2442 -0.8475 1.0250 -0.4583 -0.1436 0.1276 0.2352 Orbital 31 32 33 Energy 1.2817 1.2939 1.2986 1 FE 1s 0.0002 -0.0713 0.0003 2 FE 1s 0.0001 -0.1629 0.0006 3 FE 1s 0.0020 -0.2735 0.0016 4 FE 1s -0.0024 1.2324 -0.0069 5 FE 1s -0.0209 3.3226 -0.0178 6 FE 1s -0.0123 0.8342 -0.0037 7 FE 2px -0.0026 0.0000 -0.0041 8 FE 2px -0.0203 -0.0004 -0.0318 9 FE 2px 0.0302 0.0010 0.0597 10 FE 2px -0.0417 -0.0061 -0.2184 11 FE 2px -0.5565 -0.0070 -0.4515 12 FE 2pz 0.0000 -0.0009 0.0000 13 FE 2pz 0.0001 -0.0075 -0.0002 14 FE 2pz -0.0009 0.1518 -0.0006 15 FE 2pz 0.0055 -2.0297 0.0106 16 FE 2pz 0.0192 -1.7096 0.0082 17 FE 3d0 0.0017 -0.4066 0.0022 18 FE 3d0 -0.0046 1.1409 -0.0063 19 FE 3d0 0.0186 -1.5769 0.0073 20 FE 3d1+ -0.1645 -0.0061 -0.0166 21 FE 3d1+ 0.4757 0.0158 0.1475 22 FE 3d1+ -1.7184 -0.0228 0.3158 23 FE 3d2+ -0.1397 -0.0013 0.0638 24 FE 3d2+ 0.3008 0.0019 -0.2550 25 FE 3d2+ -1.9736 -0.0269 0.1697 26 FE 4f0 -0.0005 0.0090 -0.0005 27 FE 4f1+ 0.0023 0.0005 -0.0028 28 FE 4f2+ 0.0008 -0.0006 -0.0009 29 FE 4f3+ 0.0010 -0.0064 0.0005 30 O1 2pz -0.0732 0.1800 -0.1395 31 O1 2pz 0.1777 -0.4497 0.3324 32 O1 2pz 0.6714 -0.0558 -0.5394 33 O23 2pz 0.0695 0.3645 0.1376 34 O23 2pz -0.1673 -0.9172 -0.3269 35 O23 2pz -0.6740 -0.1313 0.5415 36 N1 1s 0.0119 0.0320 0.0156 37 N1 2px -1.0639 0.2827 -1.3770 38 N1 2px 1.6500 -0.4187 1.3757 39 N1 2py 1.0335 0.5340 0.1206 40 N1 2py -1.3527 -0.7911 0.0148 41 N1 2pz -0.6118 -1.2034 0.6369 42 N1 2pz 0.8748 1.9021 -0.5220 43 N2 1s -0.0125 0.0158 -0.0159 44 N2 2px 0.3779 -0.2972 -0.5803 45 N2 2px -0.3608 0.4444 0.6946 46 N2 2pz 0.6394 -0.5969 -0.6289 47 N2 2pz -0.9135 0.9388 0.5094 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1103 -0.7862 -0.7733 -1.0476 -0.9904 -0.1375 -0.0341 -0.0007 0.0113 0.0835 1 FE 2py 0.1581 0.0195 -0.0035 0.0004 -0.0024 -0.0025 -0.0010 -0.0029 0.0000 0.0140 2 FE 2py 1.0482 0.1394 -0.0248 0.0030 -0.0174 -0.0184 -0.0076 -0.0210 -0.0002 0.1028 3 FE 2py 0.5516 0.0622 -0.0443 0.0032 0.0096 -0.0127 -0.0324 0.0296 -0.0004 0.0979 4 FE 2py 0.0004 -0.1821 -0.1097 -0.0047 0.0882 0.1933 0.6286 -0.6395 0.0071 -2.3729 5 FE 2py -0.0014 -0.1932 0.3935 -0.0059 -0.1008 4.1414 2.3653 -2.0375 0.0092 -0.8648 6 FE 3d2- 0.0007 0.0689 0.1019 -1.0036 0.7780 -0.0078 -0.0853 -0.0168 0.0001 -0.0028 7 FE 3d2- 0.0003 0.0251 0.0998 -0.2724 0.1867 0.0194 -0.0293 -0.0089 -0.0001 -0.0029 8 FE 3d2- 0.0023 0.0667 -0.0102 0.0198 -0.0242 -0.4685 -0.2293 0.3647 -0.0007 0.3076 9 FE 3d1- 0.0014 0.0482 0.1231 0.7670 1.0177 -0.0476 0.0508 -0.0063 0.0000 0.0075 10 FE 3d1- 0.0017 0.0055 0.1309 0.2183 0.2591 -0.0027 0.0430 -0.0004 0.0001 0.0012 11 FE 3d1- 0.0029 -0.1130 0.4227 -0.0240 -0.1961 -0.6892 -0.5134 0.2159 -0.0019 -0.0755 12 FE 4f3- -0.0019 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0005 -0.0004 0.0009 -0.0009 0.0025 -0.0014 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0005 0.0001 -0.0002 -0.0001 -0.0010 -0.0018 0.0000 -0.0002 15 O23 2pz -0.0066 0.7215 0.3608 0.0414 -0.1734 0.1012 -0.0790 0.1560 -0.0008 0.0915 16 O23 2pz -0.0064 0.6193 0.2380 0.0409 -0.1695 0.1269 -0.0840 0.2162 -0.0009 0.2461 17 O23 2pz -0.0016 -0.0568 0.3626 -0.0156 -0.1251 0.9582 1.2879 -1.7916 0.0106 -4.2526 18 N1 1s 0.0026 -0.0793 0.1812 -0.0018 -0.0353 -0.0201 0.0098 -0.0217 -0.0001 0.0359 19 N1 2px -0.0019 0.2074 -0.4496 -0.0019 0.1012 -0.0917 0.2484 0.0988 -0.4469 0.1054 20 N1 2px -0.0027 0.1675 -0.4258 0.0053 0.1318 -0.2790 0.8072 0.2453 -1.4980 0.1976 21 N1 2py -0.0031 0.3408 -0.7746 0.0092 0.1773 0.0056 -0.0757 0.4132 0.2556 -0.1962 22 N1 2py -0.0050 0.4395 -0.9545 0.0146 0.3001 -0.3033 -0.1364 1.2142 0.8587 -1.2982 23 N1 2pz -0.0027 0.2923 -0.6394 0.0136 0.1439 -0.0230 -0.2882 -0.3343 0.0023 0.1301 24 N1 2pz -0.0037 0.3255 -0.7812 0.0160 0.2516 -0.1641 -0.7672 -1.1006 0.0087 0.3285 25 N2 2py 0.0001 -0.0091 0.0018 0.0063 0.0010 0.0819 -0.2527 0.1164 -0.2587 -0.1898 26 N2 2py -0.0003 0.0753 -0.1090 0.0027 0.0360 0.0887 -0.7661 0.3788 -0.8668 -0.8214 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1355 0.2647 0.3409 0.7409 0.9705 1.2076 1.2527 1.2814 1.2985 1 FE 2py 0.0223 0.0093 0.0333 -0.0261 -0.0060 -0.0046 0.0000 -0.0026 0.0041 2 FE 2py 0.1632 0.0684 0.2460 -0.1969 -0.0455 -0.0351 0.0000 -0.0202 0.0319 3 FE 2py 0.1011 0.0824 0.2180 0.1121 0.0077 0.0793 0.0000 0.0296 -0.0598 4 FE 2py -1.6730 -1.6409 -4.5169 -0.8362 0.4761 -0.4642 0.0000 -0.0369 0.2196 5 FE 2py 2.5081 -0.8846 -1.8469 1.2152 -0.0770 0.3821 0.0000 -0.5592 0.4535 6 FE 3d2- 0.0581 -0.1374 0.0161 0.1393 -0.7363 -0.3166 -0.0001 0.1370 0.0608 7 FE 3d2- 0.0077 -0.1731 -0.0002 -0.4844 1.6412 0.7152 0.0001 -0.3046 -0.2519 8 FE 3d2- -1.0647 5.0010 0.3354 -0.0595 -2.0173 0.0765 0.0009 1.9697 0.1647 9 FE 3d1- 0.0823 0.1164 -0.0074 0.2348 0.3433 -0.7278 -0.0004 -0.1522 0.0148 10 FE 3d1- -0.0490 0.0736 -0.0929 -0.8035 -0.7763 1.6873 0.0009 0.4577 -0.1442 11 FE 3d1- -0.0651 -3.0784 4.6725 1.6200 1.3073 -0.5752 -0.0010 -1.7106 -0.3146 12 FE 4f3- 0.0017 -0.0024 0.0004 0.0009 0.0008 -0.0002 0.0050 -0.0013 -0.0009 13 FE 4f2- 0.0021 0.0017 0.0065 0.0019 -0.0002 0.0049 -0.0003 -0.0011 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0060 0.0011 -0.0022 0.0090 0.0000 0.0023 0.0020 15 O23 2pz -0.2082 -0.1411 -0.2757 0.1073 -0.1465 -0.3562 -0.0001 0.1277 -0.2427 16 O23 2pz -0.4902 -0.3742 -0.8867 0.0865 0.0594 -0.3888 -0.0002 -0.2977 0.5743 17 O23 2pz 1.9191 -3.7982 -0.5466 0.9397 1.3032 -0.0496 -0.0005 -1.1629 -0.9331 18 N1 1s 0.1602 -0.0086 -0.1369 -0.2188 -0.0013 -0.0440 0.0000 0.0215 -0.0274 19 N1 2px -0.0360 -0.1404 -0.0110 0.7139 0.2759 0.2893 -1.4016 1.0407 -0.1240 20 N1 2px -0.6092 -2.3909 0.4079 -0.7358 0.5858 -0.1594 0.9984 -1.3593 -0.0084 21 N1 2py 0.0347 -0.0333 -0.1213 0.8587 0.1531 0.5309 0.8098 0.1423 1.2351 22 N1 2py -0.6659 -0.4891 0.0804 -1.9473 0.2473 -0.0618 -0.5767 0.0719 -1.3867 23 N1 2pz -0.1720 0.1607 -0.1792 0.8649 -0.2342 0.5581 0.0002 -1.0994 -1.0904 24 N1 2pz -1.8958 1.6847 -1.4587 -1.7816 -0.2576 -0.1671 0.0003 1.5625 0.8865 25 N2 2py 0.0476 0.1051 -0.0513 -0.1887 -0.1626 0.0160 -0.8098 -0.8295 0.7246 26 N2 2py 0.1920 1.8261 -0.3132 -0.3365 -0.3836 0.1063 0.5773 1.2127 -0.6859 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 87 222 uu 00d uu 0.113527 0.012888 103 2uu 22 uud 00 0.124481 0.015496 128 u2u 22 u02 00 0.090679 0.008223 153 uu2 22 0u2 00 -0.089905 0.008083 187 22u 2u u0d 0u -0.107758 0.011612 214 2u2 2u 0ud 0u 0.105283 0.011084 241 u22 2u 002 0u 0.090635 0.008215 253 22u u2 u0d u0 -0.106454 0.011332 280 2u2 u2 0ud u0 0.103994 0.010815 307 u22 u2 002 u0 0.089564 0.008022 961 2uu 20 uud ud 0.050298 0.002530 971 2uu 20 uud 02 0.111343 0.012397 1024 u2u 20 u02 02 0.081230 0.006598 1077 uu2 20 0u2 02 -0.080532 0.006485 1096 220 uu 20d uu -0.101285 0.010259 1150 2ud uu udd uu 0.074451 0.005543 1151 2ud uu 02d uu 0.056907 0.003238 1204 u2d uu d02 uu 0.050806 0.002581 1255 202 uu 02d uu -0.102902 0.010589 1309 ud2 uu 0d2 uu -0.053308 0.002842 1420 2uu du uud du 0.101901 0.010384 1473 u2u du u02 du 0.068370 0.004674 1526 uu2 du 0u2 du -0.067656 0.004577 1558 2uu ud uud 20 0.051321 0.002634 1585 2uu ud uud ud 0.097705 0.009546 1638 u2u ud u02 ud 0.068233 0.004656 1691 uu2 ud 0u2 ud -0.067598 0.004570 1714 2uu 02 uud 20 0.111328 0.012394 1767 u2u 02 u02 20 0.081168 0.006588 1820 uu2 02 0u2 20 -0.080458 0.006473 1862 uu0 22 2u2 00 0.092565 0.008568 1915 u0u 22 u22 00 -0.094678 0.008964 2059 22u u0 u0d u2 -0.108620 0.011798 2108 2u2 u0 0ud u2 0.106088 0.011255 2157 u22 u0 002 u2 0.091649 0.008399 2188 22u 0u u0d 2u -0.109937 0.012086 2237 2u2 0u 0ud 2u 0.107399 0.011535 2286 u22 0u 002 2u 0.092674 0.008588 2320 2u0 2u 2ud 0u 0.106920 0.011432 2370 u20 2u 202 0u 0.081152 0.006586 2417 20u 2u u2d 0u -0.111293 0.012386 2613 u02 2u 022 0u 0.082145 0.006748 2721 uuu 2d uu2 0d 0.083351 0.006947 2740 2u0 u2 2ud u0 0.105620 0.011156 2790 u20 u2 202 u0 0.080200 0.006432 2837 20u u2 u2d u0 -0.109953 0.012090 3033 u02 u2 022 u0 0.081164 0.006588 3132 uuu d2 uu2 d0 0.084462 0.007134 3686 2uu 00 uud 22 0.130000 0.016900 3711 u2u 00 u02 22 0.095015 0.009028 3736 uu2 00 0u2 22 -0.094164 0.008867 3750 uu0 20 2u2 02 0.082917 0.006875 3775 u0u 20 u22 02 -0.084806 0.007192 3812 200 uu 22d uu 0.117336 0.013768 3837 ud0 uu 2d2 uu 0.052765 0.002784 3886 u0d uu d22 uu -0.050677 0.002568 3960 uu0 du 2u2 du 0.069723 0.004861 3985 u0u du u22 du -0.071433 0.005103 4035 uu0 ud 2u2 ud 0.069606 0.004845 4060 u0u ud u22 ud -0.071227 0.005073 4098 uu0 02 2u2 20 0.082865 0.006867 4123 u0u 02 u22 20 -0.084749 0.007182 4186 2u0 u0 2ud u2 0.107752 0.011611 4214 u20 u0 202 u2 0.082058 0.006734 4239 20u u0 u2d u2 -0.112220 0.012593 4347 u02 u0 022 u2 0.083075 0.006901 4402 uuu d0 uu2 d2 0.086509 0.007484 4408 2u0 0u 2ud 2u 0.109092 0.011901 4436 u20 0u 202 2u 0.082996 0.006888 4461 20u 0u u2d 2u -0.113598 0.012905 4569 u02 0u 022 2u 0.084019 0.007059 4612 u00 2u 222 0u 0.095632 0.009145 4702 uuu 0d uu2 2d 0.085291 0.007275 4715 u00 u2 222 u0 0.094499 0.008930 4918 uu0 00 2u2 22 0.096995 0.009408 4922 u0u 00 u22 22 -0.099221 0.009845 4930 u00 u0 222 u2 0.096703 0.009351 4935 u00 0u 222 2u 0.097819 0.009568 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.24 0.94 Integral section 0.00 0.00 Orbital transfm. 1.62 1.92 3-part. density 274.14 436.70 Integral section 0.21 0.46 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .13E+08 .24E+08 .20E+08 .17E+08 CPU sec: 143.7 131.9 160.6 112.1 548.4 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .65E+06 .85E+05 .13E+06 .20E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 5.2 5.0 .13E+05 4.8 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .11E+08 .58E+07 .14E+08 .55E+07 CPU sec: 120.2 140.3 134.3 112.3 507.1 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .33E+06 .31E+05 .26E+05 .19E+05 CPU sec: 0.4 0.3 0.4 0.3 1.4 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.6 1.1 1.3 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.6 1.1 1.3 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .24E+05 .13E+05 .74E+04 .68E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.5 2.5 2.5 2.5 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.1 1.3 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.1 1.3 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 264.3 272.6 295.4 224.7 1057.0 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.013472-0.048150-0.062122-0.221173-0.129203-0.103959-0.177465-0.584584-1.313184 0.010687 2 0.013322-0.048369-0.062391-0.220763-0.129433-0.104215-0.177586-0.584838-1.314273 0.002163 3 0.013322-0.048368-0.062417-0.220748-0.129408-0.104235-0.177599-0.584818-1.314272 0.000716 4 0.013333-0.048353-0.062405-0.220774-0.129404-0.104234-0.177591-0.584808-1.314237 0.000109 5 0.013332-0.048354-0.062407-0.220772-0.129403-0.104235-0.177591-0.584808-1.314238 0.000030 6 0.013333-0.048353-0.062406-0.220774-0.129402-0.104235-0.177591-0.584806-1.314236 0.000028 7 0.013332-0.048353-0.062406-0.220774-0.129403-0.104235-0.177591-0.584807-1.314237 0.000001 8 0.013332-0.048353-0.062406-0.220774-0.129403-0.104235-0.177591-0.584807-1.314237 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00353900 0.00283222 0.00374259 0.00321863 0.01333243 VJTIP -0.00004927 -0.00007841 -0.00008868 -0.00005439 -0.00027074 VJTIM -0.00650363 -0.01769562 -0.00633782 -0.01754532 -0.04808239 ATVX -0.02600684 -0.00837962 -0.01963210 -0.00838783 -0.06240639 AIVX -0.04920822 -0.03979200 -0.09208212 -0.03969140 -0.22077374 VJAIP -0.02116180 -0.01646786 -0.01891197 -0.01492234 -0.07146397 VJAIM -0.01719172 -0.01353624 -0.01507318 -0.01213762 -0.05793875 BVATP -0.00719104 -0.00254478 -0.00683170 -0.00252320 -0.01909072 BVATM -0.01689380 -0.02563863 -0.01698062 -0.02563103 -0.08514408 BJATP -0.02607136 -0.01486626 -0.02715942 -0.01469188 -0.08278892 BJATM -0.03002051 -0.01644724 -0.03195050 -0.01638391 -0.09480217 BJAIP -0.16315934 -0.09362757 -0.09036076 -0.04971654 -0.39686421 BJAIM -0.03390756 -0.04753769 -0.05441287 -0.05208478 -0.18794290 Summed: -0.39382609 -0.29377970 -0.37607915 -0.25055161 -1.31423654 Reference energy: -303.5250871808 E2 (Non-variational): -1.3142365422 Shift correction: -0.0156649972 E2 (Variational): -1.3299015394 Total energy: -304.8549887202 Residual norm: 0.0000000451 Reference weight: 0.72434 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1666411804 One Inactive Excited: -0.3850323978 Two Inactive Excited: -0.7625629640 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.006 -0.25441366 -0.00000748 0.00000752 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.24557396 0.00002895 0.00003861 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.23274391 0.00002290 0.00005513 0.00000000 VJTU 1 Mu1.0004 In1.006 -0.21636256 0.00003335 0.00004011 0.00000000 VJTU 1 Mu1.0005 In1.006 -0.21117995 0.00012643 0.00014892 0.00000002 VJTU 1 Mu1.0006 In1.006 -0.20372037 -0.00030117 -0.00034283 0.00000010 VJTU 1 Mu1.0007 In1.006 -0.20181288 -0.00013867 -0.00016728 0.00000002 VJTU 1 Mu1.0008 In1.006 -0.19678138 0.00002701 0.00002148 0.00000000 VJTU 1 Mu1.0009 In1.006 -0.19304376 -0.00004081 -0.00002360 0.00000000 VJTU 1 Mu1.0010 In1.006 -0.18833980 -0.00000588 -0.00001215 0.00000000 VJTU 1 Mu1.0011 In1.006 -0.18752455 0.00008435 0.00009728 0.00000001 VJTU 1 Mu1.0012 In1.006 -0.18300536 -0.00020918 -0.00021169 0.00000004 VJTU 1 Mu1.0013 In1.006 -0.18140659 -0.00013528 -0.00013270 0.00000002 VJTU 1 Mu1.0014 In1.006 -0.17992297 0.00007524 0.00007712 0.00000001 VJTU 1 Mu1.0015 In1.006 -0.17718191 0.00023381 0.00022129 0.00000005 VJTU 1 Mu1.0016 In1.006 -0.17552863 -0.00014688 -0.00014678 0.00000002 VJTU 1 Mu1.0017 In1.006 -0.17423512 -0.00011776 -0.00010141 0.00000001 VJTU 1 Mu1.0018 In1.006 -0.17130114 0.00004718 0.00006422 0.00000000 VJTU 1 Mu1.0019 In1.006 -0.16849006 0.00018994 0.00020470 0.00000004 VJTU 1 Mu1.0020 In1.006 -0.16745921 -0.00030658 -0.00026844 0.00000008 VJTU 1 Mu1.0021 In1.006 -0.16532695 -0.00015618 -0.00011733 0.00000002 VJTU 1 Mu1.0022 In1.006 -0.16344520 0.00005907 0.00008055 0.00000000 VJTU 1 Mu1.0023 In1.006 -0.15921962 -0.00013696 -0.00007846 0.00000001 VJTU 1 Mu1.0024 In1.006 -0.15797405 0.00013111 0.00012827 0.00000002 VJTU 1 Mu1.0025 In1.006 -0.15469081 -0.00003287 0.00001882 0.00000000 VJTU 1 Mu1.0026 In1.006 -0.15406373 -0.00014612 -0.00013672 0.00000002 VJTU 1 Mu1.0027 In1.006 -0.15290379 -0.00009144 -0.00008389 0.00000001 VJTU 1 Mu1.0028 In1.006 -0.15093611 0.00043471 0.00034568 0.00000015 VJTU 1 Mu1.0029 In1.006 -0.15022465 -0.00037889 -0.00026190 0.00000010 VJTU 1 Mu1.0030 In1.006 -0.14641084 -0.00027856 -0.00020395 0.00000006 VJTU 1 Mu1.0031 In1.006 -0.14527872 -0.00000669 -0.00003731 0.00000000 VJTU 1 Mu1.0032 In1.006 -0.14379812 -0.00010825 -0.00011517 0.00000001 VJTU 1 Mu1.0033 In1.006 -0.14249774 0.00035177 0.00033196 0.00000012 VJTU 1 Mu1.0034 In1.006 -0.14087370 -0.00017338 -0.00015231 0.00000003 VJTU 1 Mu1.0035 In1.006 -0.14013485 -0.00014776 -0.00014946 0.00000002 VJTU 1 Mu1.0036 In1.006 -0.13753041 -0.00018574 -0.00015542 0.00000003 VJTU 1 Mu1.0037 In1.006 -0.13680368 -0.00012510 -0.00010035 0.00000001 VJTU 1 Mu1.0038 In1.006 -0.13659141 0.00001380 -0.00001037 0.00000000 VJTU 1 Mu1.0039 In1.006 -0.13598030 -0.00006937 -0.00003681 0.00000000 VJTU 1 Mu1.0040 In1.006 -0.13516780 0.00013355 0.00009687 0.00000001 VJTU 1 Mu1.0041 In1.006 -0.13418712 0.00025087 0.00020951 0.00000005 VJTU 1 Mu1.0042 In1.006 -0.13389295 0.00004794 0.00004055 0.00000000 VJTU 1 Mu1.0043 In1.006 -0.13366658 0.00019135 0.00017094 0.00000003 VJTU 1 Mu1.0044 In1.006 -0.13141420 0.00019461 0.00012654 0.00000002 VJTU 1 Mu1.0045 In1.006 -0.13082924 0.00002291 -0.00001132 0.00000000 VJTU 1 Mu1.0046 In1.006 -0.12971772 -0.00023166 -0.00015706 0.00000004 VJTU 1 Mu1.0047 In1.006 -0.12875732 0.00040389 0.00025175 0.00000010 VJTU 1 Mu1.0048 In1.006 -0.12597474 0.00008838 0.00007650 0.00000001 VJTU 1 Mu1.0049 In1.006 -0.12447729 -0.00010136 -0.00009378 0.00000001 VJTU 1 Mu1.0050 In1.006 -0.12395968 -0.00005766 -0.00004868 0.00000000 VJTU 1 Mu1.0051 In1.006 -0.12181496 -0.00014662 -0.00010703 0.00000002 VJTU 1 Mu1.0052 In1.006 -0.12031907 0.00017134 0.00015016 0.00000003 VJTU 1 Mu1.0053 In1.006 -0.11863244 0.00002633 0.00001354 0.00000000 VJTU 1 Mu1.0054 In1.006 -0.11718181 -0.00023528 -0.00008518 0.00000002 VJTU 1 Mu1.0055 In1.006 -0.11644980 0.00017183 0.00007652 0.00000001 VJTU 1 Mu1.0056 In1.006 -0.11457426 0.00009965 0.00008265 0.00000001 VJTU 1 Mu1.0057 In1.006 -0.11407602 0.00003733 0.00002870 0.00000000 VJTU 1 Mu1.0058 In1.006 -0.11243045 0.00015592 0.00006829 0.00000001 VJTU 1 Mu1.0059 In1.006 -0.11184066 -0.00020859 -0.00013279 0.00000003 VJTU 1 Mu1.0060 In1.006 -0.11117373 0.00021326 0.00016478 0.00000004 VJTU 1 Mu1.0061 In1.006 -0.11020641 0.00011934 0.00013571 0.00000002 VJTU 1 Mu1.0062 In1.006 -0.10958434 -0.00010193 -0.00005170 0.00000001 VJTU 1 Mu1.0063 In1.006 -0.10891503 -0.00013174 -0.00007207 0.00000001 VJTU 1 Mu1.0064 In1.006 -0.10756703 0.00003782 0.00002982 0.00000000 VJTU 1 Mu1.0065 In1.006 -0.10618787 0.00017116 0.00009290 0.00000002 VJTU 1 Mu1.0066 In1.006 -0.10506687 -0.00002365 -0.00002035 0.00000000 VJTU 1 Mu1.0067 In1.006 -0.10440491 -0.00020912 -0.00015817 0.00000003 VJTU 1 Mu1.0068 In1.006 -0.10403505 0.00019729 0.00011437 0.00000002 VJTU 1 Mu1.0069 In1.006 -0.10341990 -0.00009152 -0.00007622 0.00000001 VJTU 1 Mu1.0070 In1.006 -0.10257532 0.00121949 0.00070633 0.00000086 VJTU 1 Mu1.0071 In1.006 -0.10221433 -0.00008206 -0.00004957 0.00000000 VJTU 1 Mu1.0072 In1.006 -0.10195433 -0.00025443 -0.00015652 0.00000004 VJTU 1 Mu1.0073 In1.006 -0.10141197 -0.00080758 -0.00045749 0.00000037 VJTU 1 Mu1.0074 In1.006 -0.09975160 0.00057661 0.00031290 0.00000018 VJTU 1 Mu1.0075 In1.006 -0.09890434 -0.00008988 0.00002872 0.00000000 VJTU 1 Mu1.0076 In1.006 -0.09736089 0.00027100 0.00022634 0.00000006 VJTU 1 Mu1.0077 In1.006 -0.09582412 -0.00000986 -0.00002958 0.00000000 VJTU 1 Mu1.0078 In1.006 -0.09487527 -0.00013355 -0.00002959 0.00000000 VJTU 1 Mu1.0079 In1.006 -0.09440793 0.00037059 0.00021572 0.00000008 VJTU 1 Mu1.0080 In1.006 -0.09364999 -0.00035428 -0.00017519 0.00000006 VJTU 1 Mu1.0081 In1.006 -0.09328142 -0.00002606 0.00002131 0.00000000 VJTU 1 Mu1.0082 In1.006 -0.09186443 0.00009819 -0.00001105 0.00000000 VJTU 1 Mu1.0083 In1.006 -0.09129574 -0.00026103 -0.00012673 0.00000003 VJTU 1 Mu1.0084 In1.006 -0.09019167 0.00011308 0.00004009 0.00000000 VJTU 1 Mu1.0085 In1.006 -0.08948030 0.00027231 0.00013172 0.00000004 VJTU 1 Mu1.0086 In1.006 -0.08818046 -0.00016397 -0.00009520 0.00000002 VJTU 1 Mu1.0087 In1.006 -0.08738747 -0.00006670 -0.00005553 0.00000000 VJTU 1 Mu1.0088 In1.006 -0.08661427 -0.00015755 -0.00009729 0.00000002 VJTU 1 Mu1.0089 In1.006 -0.08581958 -0.00019181 -0.00011276 0.00000002 VJTU 1 Mu1.0090 In1.006 -0.08517180 0.00019831 0.00010487 0.00000002 VJTU 1 Mu1.0091 In1.006 -0.08493832 0.00030914 0.00016038 0.00000005 VJTU 1 Mu1.0092 In1.006 -0.08416662 0.00018203 0.00012487 0.00000002 VJTU 1 Mu1.0093 In1.006 -0.08329742 0.00017970 0.00008066 0.00000001 VJTU 1 Mu1.0094 In1.006 -0.08267014 -0.00026291 -0.00014652 0.00000004 VJTU 1 Mu1.0095 In1.006 -0.08204739 -0.00005491 -0.00003010 0.00000000 VJTU 1 Mu1.0096 In1.006 -0.08146931 0.00046324 0.00018966 0.00000009 VJTU 1 Mu1.0097 In1.006 -0.08140625 -0.00041267 -0.00020559 0.00000008 VJTU 1 Mu1.0098 In1.006 -0.07995455 0.00012499 0.00008030 0.00000001 VJTU 1 Mu1.0099 In1.006 -0.07967894 -0.00019385 -0.00007202 0.00000001 VJTU 1 Mu1.0100 In1.006 -0.07914327 -0.00023421 -0.00011347 0.00000003 VJTU 1 Mu1.0101 In1.006 -0.07816105 -0.00008364 -0.00005319 0.00000000 VJTU 1 Mu1.0102 In1.006 -0.07770145 0.00056076 0.00026023 0.00000015 VJTU 1 Mu1.0103 In1.006 -0.07732870 0.00007936 0.00002931 0.00000000 VJTU 1 Mu1.0104 In1.006 -0.07626855 -0.00034608 -0.00016285 0.00000006 VJTU 1 Mu1.0105 In1.006 -0.07594101 0.00020671 0.00008402 0.00000002 VJTU 1 Mu1.0106 In1.006 -0.07555204 0.00001100 0.00000830 0.00000000 VJTU 1 Mu1.0107 In1.006 -0.07473458 -0.00012021 -0.00004198 0.00000001 VJTU 1 Mu1.0108 In1.006 -0.07325745 -0.00009052 -0.00006544 0.00000001 VJTU 1 Mu1.0109 In1.006 -0.07254334 0.00033262 0.00013875 0.00000005 VJTU 1 Mu1.0110 In1.006 -0.07236007 -0.00009585 -0.00005545 0.00000001 VJTU 1 Mu1.0111 In1.006 -0.07159758 0.00045333 0.00018230 0.00000008 VJTU 1 Mu1.0112 In1.006 -0.07114932 -0.00054315 -0.00024991 0.00000014 VJTU 1 Mu1.0113 In1.006 -0.06987936 0.00007435 0.00002540 0.00000000 VJTU 1 Mu1.0114 In1.006 -0.06950563 -0.00015864 -0.00008999 0.00000001 VJTU 1 Mu1.0115 In1.006 -0.06871634 -0.00007312 -0.00004578 0.00000000 VJTU 1 Mu1.0116 In1.006 -0.06728716 0.00004460 0.00001515 0.00000000 VJTU 1 Mu1.0117 In1.006 -0.06690091 -0.00007315 -0.00002465 0.00000000 VJTU 1 Mu1.0118 In1.006 -0.06546062 0.00018411 0.00008083 0.00000001 VJTU 1 Mu1.0119 In1.006 -0.06516260 0.00042370 0.00017604 0.00000007 VJTU 1 Mu1.0120 In1.006 -0.06406786 -0.00008583 -0.00003736 0.00000000 VJTU 1 Mu1.0121 In1.006 -0.06329876 0.00000432 0.00000341 0.00000000 VJTU 1 Mu1.0122 In1.006 -0.06226399 -0.00031428 -0.00012017 0.00000004 VJTU 1 Mu1.0123 In1.006 -0.06136549 -0.00008975 -0.00002422 0.00000000 VJTU 1 Mu1.0124 In1.006 -0.06075358 0.00035007 0.00015266 0.00000005 VJTU 1 Mu1.0125 In1.006 -0.05932675 0.00012933 0.00005689 0.00000001 VJTU 1 Mu1.0126 In1.006 -0.05852012 0.00034051 0.00014765 0.00000005 VJTU 1 Mu1.0127 In1.006 -0.05772721 -0.00031291 -0.00008861 0.00000003 VJTU 1 Mu1.0128 In1.006 -0.05614351 -0.00003614 0.00000699 0.00000000 VJTU 1 Mu1.0129 In1.006 -0.05519510 -0.00011548 -0.00006563 0.00000001 VJTU 1 Mu1.0130 In1.006 -0.05458507 0.00002850 0.00001076 0.00000000 VJTU 1 Mu1.0131 In1.006 -0.05337268 -0.00030507 -0.00012323 0.00000004 VJTU 1 Mu1.0132 In1.006 -0.05241488 0.00020984 0.00005234 0.00000001 VJTU 1 Mu1.0133 In1.006 -0.05179139 0.00011203 0.00003003 0.00000000 VJTU 1 Mu1.0134 In1.006 -0.05149605 -0.00035615 -0.00012380 0.00000004 VJTU 1 Mu1.0135 In1.006 -0.05093775 -0.00023180 -0.00009277 0.00000002 VJTU 1 Mu1.0136 In1.006 -0.04985618 -0.00009624 -0.00003830 0.00000000 VJTU 1 Mu1.0137 In1.006 -0.04913350 -0.00014948 -0.00003507 0.00000001 VJTU 1 Mu1.0138 In1.006 -0.04859392 0.00011666 0.00002341 0.00000000 VJTU 1 Mu1.0139 In1.006 -0.04818166 0.00029741 0.00008780 0.00000003 VJTU 1 Mu1.0140 In1.006 -0.04768842 0.00008296 0.00000078 0.00000000 VJTU 1 Mu1.0141 In1.006 -0.04726177 -0.00002726 -0.00002227 0.00000000 VJTU 1 Mu1.0142 In1.006 -0.04649611 -0.00021419 -0.00006757 0.00000001 VJTU 1 Mu1.0143 In1.006 -0.04577081 0.00002376 -0.00002532 0.00000000 VJTU 1 Mu1.0144 In1.006 -0.04532964 0.00024472 0.00008502 0.00000002 VJTU 1 Mu1.0145 In1.006 -0.04331760 0.00012819 0.00002739 0.00000000 VJTU 1 Mu1.0146 In1.006 -0.04274591 -0.00022979 -0.00008563 0.00000002 VJTU 1 Mu1.0147 In1.006 -0.04266820 -0.00059018 -0.00016987 0.00000010 VJTU 1 Mu1.0148 In1.006 -0.04220716 -0.00015794 -0.00003368 0.00000001 VJTU 1 Mu1.0149 In1.006 -0.04071014 0.00002132 0.00000196 0.00000000 VJTU 1 Mu1.0150 In1.006 -0.04018134 -0.00044330 -0.00010601 0.00000005 VJTU 1 Mu1.0151 In1.006 -0.03936925 0.00039089 0.00011068 0.00000004 VJTU 1 Mu1.0152 In1.006 -0.03832190 -0.00035039 -0.00008577 0.00000003 VJTU 1 Mu1.0153 In1.006 -0.03810574 -0.00019809 -0.00004517 0.00000001 VJTU 1 Mu1.0154 In1.006 -0.03684948 -0.00042082 -0.00008505 0.00000004 VJTU 1 Mu1.0155 In1.006 -0.03583576 -0.00036707 -0.00008059 0.00000003 VJTU 1 Mu1.0156 In1.006 -0.03493424 0.00003987 0.00000704 0.00000000 VJTU 1 Mu1.0157 In1.006 -0.03435200 -0.00091763 -0.00019703 0.00000018 VJTU 1 Mu1.0158 In1.006 -0.03325112 -0.00025894 -0.00007505 0.00000002 VJTU 1 Mu1.0159 In1.006 -0.03257424 -0.00035868 -0.00008351 0.00000003 VJTU 1 Mu1.0160 In1.006 -0.03170844 0.00066694 0.00016217 0.00000011 VJTU 1 Mu1.0161 In1.006 -0.03147136 -0.00013538 -0.00000677 0.00000000 VJTU 1 Mu1.0162 In1.006 -0.03116594 -0.00022099 -0.00003933 0.00000001 VJTU 1 Mu1.0163 In1.006 -0.03094454 0.00014797 0.00002414 0.00000000 VJTU 1 Mu1.0164 In1.006 -0.02968269 -0.00065692 -0.00011835 0.00000008 VJTU 1 Mu1.0165 In1.006 -0.02855002 0.00023660 0.00003826 0.00000001 VJTU 1 Mu1.0166 In1.006 -0.02810136 0.00103389 0.00018712 0.00000019 VJTU 1 Mu1.0167 In1.006 -0.02739233 0.00022511 0.00004788 0.00000001 VJTU 1 Mu1.0168 In1.006 -0.02649275 -0.00019088 -0.00003333 0.00000001 VJTU 1 Mu1.0169 In1.006 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0.00000021 VJTIM 1 Mu1.0005 In1.009 In1.008 -0.34007816 -0.00033580 -0.00032425 0.00000011 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.33741553 -0.00009903 -0.00006763 0.00000001 VJTIM 1 Mu1.0007 In1.009 In1.008 -0.27946875 0.00024068 0.00022129 0.00000005 VJTIM 1 Mu1.0008 In1.009 In1.008 -0.27530951 -0.00004897 -0.00007805 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.004 0.26671141 0.00029766 -0.00028942 -0.00000009 VJTIM 1 Mu1.0002 In1.010 In1.004 0.27155185 -0.00044103 0.00041812 -0.00000018 VJTIM 1 Mu1.0003 In1.010 In1.004 0.29791068 0.00034386 -0.00036765 -0.00000013 VJTIM 1 Mu1.0001 In1.010 In1.005 0.24905026 -0.00021366 0.00020785 -0.00000004 VJTIM 1 Mu1.0002 In1.010 In1.005 0.25389070 0.00039213 -0.00039418 -0.00000015 VJTIM 1 Mu1.0003 In1.010 In1.005 0.28024953 0.00012080 -0.00012477 -0.00000002 VJTIM 1 Mu1.0004 In1.010 In1.005 0.28503787 -0.00158343 0.00185724 -0.00000294 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.31756448 0.00057490 0.00061324 0.00000035 VJTIM 1 Mu1.0002 In1.010 In1.006 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Mu1.0007 In1.010 In1.007 -0.24238332 0.00083627 0.00075083 0.00000063 VJTIM 1 Mu1.0008 In1.010 In1.007 -0.23822409 -0.00018521 -0.00003970 0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.46291456 -0.00025895 -0.00027051 0.00000007 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.45807412 0.00041139 0.00040282 0.00000017 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.43171529 -0.00030097 -0.00033577 0.00000010 VJTIM 1 Mu1.0004 In1.010 In1.008 -0.42692695 -0.00040606 -0.00042002 0.00000017 VJTIM 1 Mu1.0005 In1.010 In1.008 -0.38901380 -0.00002906 -0.00003127 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.008 -0.38635117 -0.00006221 -0.00001084 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.008 -0.32840438 -0.00039944 -0.00041132 0.00000016 VJTIM 1 Mu1.0008 In1.010 In1.008 -0.32424515 0.00010942 0.00015437 0.00000002 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.48868483 -0.00008418 -0.00010958 0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.48384439 -0.00009260 -0.00008806 0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.45748556 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In2.004 In2.003 -0.19621367 -0.00036609 -0.00033532 0.00000012 VJTIM 1 Mu1.0008 In2.004 In2.003 -0.19205444 0.00006923 0.00005411 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.002 0.24819147 0.00006476 -0.00003929 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.002 0.25303191 0.00127430 -0.00143446 -0.00000183 VJTIM 1 Mu1.0003 In2.005 In2.002 0.27939074 -0.00028336 0.00029967 -0.00000008 VJTIM 1 Mu1.0004 In2.005 In2.002 0.28417908 -0.00049987 0.00053265 -0.00000027 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.37942081 -0.00040861 -0.00062346 0.00000025 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.37458037 -0.00392335 -0.00440328 0.00001728 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.34822154 0.00061146 0.00068891 0.00000042 VJTIM 1 Mu1.0004 In2.005 In2.003 -0.34343320 0.00111091 0.00123497 0.00000137 VJTIM 1 Mu1.0005 In2.005 In2.003 -0.30552005 0.00063803 0.00068197 0.00000044 VJTIM 1 Mu1.0006 In2.005 In2.003 -0.30285742 -0.00011378 -0.00012058 0.00000001 VJTIM 1 Mu1.0007 In2.005 In2.003 -0.24491064 0.00044858 0.00045962 0.00000021 VJTIM 1 Mu1.0008 In2.005 In2.003 -0.24075140 -0.00012458 -0.00012608 0.00000002 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.49175749 -0.00026400 -0.00057743 0.00000015 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.48691705 -0.00427046 -0.00449459 0.00001919 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.46055822 -0.00009269 -0.00012340 0.00000001 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.45576988 0.00000878 -0.00000957 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.41785673 -0.00001232 0.00001352 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.41519410 0.00005730 0.00004668 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.35724732 0.00003132 0.00005228 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.35308808 0.00006160 0.00005985 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.21697368 0.00039569 -0.00034876 -0.00000014 VJTIM 1 Mu1.0002 In2.006 In2.002 0.22181412 -0.00055165 0.00049485 -0.00000027 VJTIM 1 Mu1.0003 In2.006 In2.002 0.24817295 0.00047579 -0.00046894 -0.00000022 VJTIM 1 Mu1.0004 In2.006 In2.002 0.25296129 0.00070330 -0.00069928 -0.00000049 VJTIM 1 Mu1.0005 In2.006 In2.002 0.29087444 0.00002197 -0.00002964 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.002 0.29353707 0.00006403 -0.00006370 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.41063860 -0.00084408 -0.00091831 0.00000078 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.40579816 0.00140693 0.00147416 0.00000207 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.37943933 -0.00112982 -0.00128067 0.00000145 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.37465099 -0.00195350 -0.00216426 0.00000423 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.33673784 -0.00097905 -0.00107760 0.00000106 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.33407521 0.00020404 0.00022290 0.00000005 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.27612843 -0.00050840 -0.00053596 0.00000027 VJTIM 1 Mu1.0008 In2.006 In2.003 -0.27196919 0.00023293 0.00024247 0.00000006 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52297528 -0.00003768 -0.00003471 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.51813484 0.00007224 0.00005313 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.49177601 -0.00003772 -0.00004332 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.48698767 -0.00009320 -0.00008954 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.44907452 0.00003633 0.00000667 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.44641189 -0.00002447 -0.00001212 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.38846511 -0.00007329 -0.00008125 0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.38430587 0.00001518 0.00001703 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.57167225 0.00025797 0.00026309 0.00000007 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.56683181 -0.00040286 -0.00040311 0.00000016 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.54047298 0.00034405 0.00036876 0.00000013 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.53568464 0.00055211 0.00058836 0.00000032 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.49777149 0.00022278 0.00022055 0.00000005 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.49510886 -0.00005159 -0.00004612 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.43716207 0.00012521 0.00013748 0.00000002 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.43300284 -0.00006562 -0.00007275 0.00000000 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.37318492 0.00004349 0.00004798 0.00000000 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.36834448 0.00010423 0.00011180 0.00000001 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.34198565 0.00014132 0.00013715 0.00000002 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.33719731 0.00017806 0.00023592 0.00000004 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.29928416 0.00045476 0.00030972 0.00000014 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.29662153 -0.00006925 -0.00004769 0.00000000 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.23867475 -0.00098669 -0.00077039 0.00000076 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.23451551 0.00004940 0.00000758 0.00000000 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.38409552 0.00008309 0.00008528 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.37925508 -0.00005182 -0.00003149 0.00000000 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.35289625 -0.00000401 0.00002348 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.004 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1 Mu1.0001 In3.007 In3.004 -0.40672552 -0.00000317 -0.00004064 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.40188508 0.00001365 0.00000992 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.37552625 0.00000405 0.00003602 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.37073791 0.00003467 0.00003473 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.33282476 0.00001552 -0.00000003 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.33016213 0.00000096 -0.00000983 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.27221535 -0.00005015 -0.00004023 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.26805611 -0.00000171 -0.00001647 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.49650012 -0.00015744 -0.00011527 0.00000002 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.49165968 -0.00015096 -0.00003459 0.00000001 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.46530085 -0.00040019 -0.00034966 0.00000014 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.46051251 -0.00050277 -0.00071979 0.00000036 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.42259936 -0.00159048 -0.00106751 0.00000170 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.41993673 0.00002221 0.00005745 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.36198995 0.00224660 0.00162418 0.00000365 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.35783071 -0.00004153 -0.00015408 0.00000001 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.50741072 -0.00011802 -0.00012164 0.00000001 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.50257028 0.00013162 0.00006873 0.00000001 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.47621145 -0.00001265 -0.00011134 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.47142311 0.00101744 0.00135462 0.00000138 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.43350996 0.00064705 0.00035301 0.00000023 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.43084733 -0.00002900 -0.00013846 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.37290054 -0.00438999 -0.00306257 0.00001344 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.36874131 -0.00037937 -0.00020453 0.00000008 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.47495802 0.00022184 0.00023227 0.00000005 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47011758 -0.00175362 -0.00179503 0.00000315 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.44375875 -0.00015679 -0.00016563 0.00000003 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.43897041 0.00016780 0.00019550 0.00000003 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.40105726 0.00003303 0.00004313 0.00000000 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.39839463 -0.00004640 -0.00002304 0.00000000 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.34044785 -0.00000170 -0.00000864 0.00000000 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.33628861 -0.00013842 -0.00017247 0.00000002 VJTIM 2 Mu2.0001 In2.002 In1.008 0.28392962 -0.00000557 0.00000268 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.28865420 -0.00002550 0.00003278 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.25815934 0.00019966 -0.00022054 -0.00000004 VJTIM 2 Mu2.0002 In2.002 In1.009 0.26288392 0.00031906 -0.00038030 -0.00000012 VJTIM 2 Mu2.0001 In2.002 In1.010 0.20922370 0.00020496 -0.00021580 -0.00000004 VJTIM 2 Mu2.0002 In2.002 In1.010 0.21394828 0.00024773 -0.00025601 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-0.08634609 0.00008205 0.00002495 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.08135950 -0.00030165 -0.00012734 0.00000004 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.04339684 -0.00221792 -0.00055553 0.00000123 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.04137897 0.00051930 0.00009940 0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.25766160 -0.00007000 -0.00005256 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.25293702 0.00020296 0.00022384 0.00000005 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.20632150 0.00007851 0.00005967 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.20150795 -0.00184130 -0.00184918 0.00000340 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.19702193 -0.00001281 0.00000596 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.19212251 -0.00212780 -0.00206183 0.00000439 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.15435107 0.00019449 0.00014641 0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.15215826 -0.00017088 -0.00013277 0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.14567511 -0.00153907 -0.00127014 0.00000195 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.14068851 -0.00779335 -0.00593137 0.00004623 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.10272586 0.00080265 0.00047108 0.00000038 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.10070798 0.00047086 0.00024502 0.00000012 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.34368266 0.00001245 0.00000467 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.33895808 0.00008057 0.00008968 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.29234256 0.00011501 0.00010234 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.28752902 0.00024244 0.00032421 0.00000008 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.28304299 0.00011428 0.00007696 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.27814357 -0.00008133 -0.00015371 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.24037213 0.00030117 0.00026255 0.00000008 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.23817932 -0.00001572 -0.00001629 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.23169617 0.00000010 0.00000963 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.22670958 -0.00007939 -0.00009231 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.18874692 0.00017218 0.00012004 0.00000002 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.18672904 -0.00015849 -0.00016177 0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.36945294 0.00006691 0.00001479 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.36472836 0.00070945 0.00085536 0.00000061 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.31811283 -0.00016782 -0.00019584 0.00000003 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.31329929 0.00604401 0.00696406 0.00004209 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.30881327 0.00039565 0.00049118 0.00000019 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.30391384 -0.00026926 -0.00037716 0.00000010 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.26614241 0.00040024 0.00043824 0.00000018 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.26394959 -0.00014193 -0.00015914 0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.25746644 -0.00065746 -0.00077547 0.00000051 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.25247985 -0.00490488 -0.00529655 0.00002598 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.21451719 -0.00008022 -0.00000766 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.21249932 0.00002763 0.00005612 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.41838857 0.00010947 0.00003073 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.41366400 0.00089049 0.00105785 0.00000094 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.36704847 -0.00044531 -0.00046707 0.00000021 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.36223493 0.00712070 0.00848079 0.00006039 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.35774891 0.00058126 0.00056552 0.00000033 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.35284948 0.00171284 0.00190640 0.00000327 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.31507805 0.00039182 0.00045856 0.00000018 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.31288523 -0.00000547 -0.00001590 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.30640208 -0.00019158 -0.00008221 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.30141549 0.00464244 0.00529073 0.00002456 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.26345283 -0.00101985 -0.00089785 0.00000092 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.26143496 -0.00053965 -0.00042119 0.00000023 VJTIM 2 Mu2.0001 In2.004 In1.004 0.27360663 -0.00002963 0.00003909 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.27833121 0.00006122 -0.00006388 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.25594548 0.00017090 -0.00018498 -0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.005 0.26067005 0.00034793 -0.00040673 -0.00000014 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31066926 0.00005655 0.00003120 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.30594469 0.00036927 0.00039682 0.00000015 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.25932916 -0.00036424 -0.00044401 0.00000016 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.25451562 0.00043851 0.00050933 0.00000022 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.25002960 -0.00027110 -0.00033287 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.24513017 -0.00057661 -0.00063848 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.20735873 0.00148752 0.00121471 0.00000181 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.20516592 0.00010573 -0.00012617 -0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.19868277 0.00010484 0.00005909 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.19369618 -0.00019803 -0.00015691 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.15573352 -0.00169680 -0.00117798 0.00000200 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.15371565 0.00009492 -0.00013115 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.36999828 -0.00002028 -0.00007363 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.36527370 0.00028499 0.00035651 0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.31865818 -0.00029236 -0.00037461 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.31384464 -0.00027096 -0.00037200 0.00000010 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.30935862 0.00012452 0.00004158 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.30445919 0.00546148 0.00605192 0.00003305 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.26668775 -0.00101802 -0.00104133 0.00000106 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.26449494 0.00029326 0.00030849 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.25801179 -0.00066974 -0.00084642 0.00000057 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.25302520 -0.00524497 -0.00553328 0.00002902 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.21506254 0.00018273 0.00015936 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.21304467 0.00022902 0.00022341 0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.45601934 0.00000404 0.00000651 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.45129476 -0.00010852 -0.00012357 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.40467924 0.00014521 0.00019083 0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.39986570 -0.00023726 -0.00029033 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.39537968 0.00012357 0.00015915 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.39048025 0.00031247 0.00039905 0.00000012 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.35270881 -0.00037224 -0.00034708 0.00000013 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.35051600 -0.00005183 -0.00002155 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.34403285 -0.00002696 -0.00001766 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.33904626 -0.00004801 -0.00006449 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.30108360 0.00029692 0.00027077 0.00000008 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.29906573 0.00008561 0.00011830 0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48178962 0.00036251 0.00044398 0.00000016 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.47706504 -0.00194981 -0.00222577 0.00000434 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.43044952 0.00026224 0.00030356 0.00000008 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.42563597 0.00323429 0.00370422 0.00001198 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.42114995 -0.00021443 -0.00028932 0.00000006 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.41625052 0.00283613 0.00315855 0.00000896 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.37847909 -0.00002752 -0.00009495 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.37628627 0.00003331 0.00004225 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.36980312 -0.00010543 -0.00018862 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.36481653 -0.00412087 -0.00469414 0.00001934 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.32685387 0.00000664 0.00010466 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.32483600 0.00011613 0.00015019 0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53072526 0.00047147 0.00052086 0.00000025 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.52600068 -0.00232544 -0.00263441 0.00000613 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.47938516 0.00013232 0.00013604 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.47457161 0.00367920 0.00435292 0.00001602 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.47008559 0.00038305 0.00048810 0.00000019 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.46518616 -0.00130904 -0.00150613 0.00000197 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.42741473 0.00031746 0.00021608 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.42522191 -0.00001352 0.00001535 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.41873876 -0.00006261 0.00000561 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.41375217 0.00326019 0.00378857 0.00001235 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.37578951 -0.00063274 -0.00047736 0.00000030 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.37377164 -0.00036130 -0.00031808 0.00000011 VJTIM 2 Mu2.0001 In2.005 In1.004 0.22490966 0.00002179 -0.00002769 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.22963424 -0.00005921 0.00005100 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.27624976 0.00034124 -0.00033897 -0.00000012 VJTIM 2 Mu2.0004 In2.005 In1.004 0.28106331 -0.00057615 0.00056999 -0.00000033 VJTIM 2 Mu2.0005 In2.005 In1.004 0.28554933 0.00029072 -0.00029672 -0.00000009 VJTIM 2 Mu2.0006 In2.005 In1.004 0.29044876 0.00039642 -0.00039020 -0.00000015 VJTIM 2 Mu2.0001 In2.005 In1.005 0.20724851 -0.00021874 0.00021695 -0.00000005 VJTIM 2 Mu2.0002 In2.005 In1.005 0.21197309 -0.00032747 0.00032857 -0.00000011 VJTIM 2 Mu2.0003 In2.005 In1.005 0.25858861 -0.00017178 0.00015221 -0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.005 0.26340215 0.00021129 -0.00016332 -0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.005 0.26788818 0.00029061 -0.00022312 -0.00000006 VJTIM 2 Mu2.0006 In2.005 In1.005 0.27278760 0.00200347 -0.00208476 -0.00000418 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.35936623 -0.00009226 -0.00006598 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.35464165 -0.00045274 -0.00049293 0.00000022 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.30802613 0.00071761 0.00075674 0.00000054 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.30321258 -0.00150370 -0.00157010 0.00000236 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.29872656 0.00051343 0.00057732 0.00000030 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.29382713 0.00089258 0.00090178 0.00000080 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.25605570 -0.00191922 -0.00163780 0.00000314 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.25386289 -0.00009772 0.00024806 -0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.24737973 0.00005745 0.00004809 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.24239314 -0.00018733 -0.00018743 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.20443049 -0.00118905 -0.00090645 0.00000108 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.20241261 0.00008948 -0.00015454 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.41869525 0.00004611 0.00012115 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.41397067 -0.00039018 -0.00048172 0.00000019 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.36735515 0.00046415 0.00046434 0.00000022 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.36254160 -0.00135016 -0.00153114 0.00000207 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.35805558 -0.00039393 -0.00025917 0.00000010 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.35315615 -0.00698265 -0.00799815 0.00005585 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.31538472 0.00141617 0.00147237 0.00000209 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.31319190 -0.00057022 -0.00062577 0.00000036 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.30670875 0.00021635 0.00006647 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.30172216 -0.00454747 -0.00505781 0.00002300 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.26375950 0.00088194 0.00088668 0.00000078 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.26174163 0.00041341 0.00042698 0.00000018 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.50471631 -0.00000058 -0.00000283 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.49999173 0.00006018 0.00009023 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.45337621 -0.00031455 -0.00033266 0.00000010 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.44856266 0.00056558 0.00059956 0.00000034 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.44407664 -0.00027529 -0.00029768 0.00000008 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.43917721 -0.00052652 -0.00053693 0.00000028 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.40140578 0.00014303 0.00011852 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.39921297 -0.00001357 -0.00005744 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.39272981 -0.00001765 -0.00001568 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.38774322 -0.00002007 -0.00002366 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.34978057 0.00018400 0.00015482 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.34776269 0.00002535 0.00005029 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53048658 -0.00052661 -0.00059615 0.00000031 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.52576200 0.00252419 0.00285645 0.00000721 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.47914648 0.00036358 0.00044349 0.00000016 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.47433294 0.00154674 0.00182105 0.00000282 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.46984692 0.00014231 0.00023932 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.46494749 -0.00344191 -0.00400219 0.00001378 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.42717605 0.00004969 0.00017664 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.42498324 -0.00011495 -0.00014493 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.41850009 0.00009422 0.00000963 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.41351350 -0.00309504 -0.00354649 0.00001098 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.37555084 0.00020871 0.00032521 0.00000007 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.37353297 0.00009213 0.00012943 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.57942222 -0.00079355 -0.00075440 0.00000060 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.57469764 0.00200344 0.00249168 0.00000499 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.52808212 0.00063981 0.00070387 0.00000045 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.52326858 0.00121608 0.00161301 0.00000196 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.51878256 -0.00066324 -0.00075639 0.00000050 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.51388313 0.00122149 0.00160647 0.00000196 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.47611169 -0.00018352 -0.00005043 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.47391888 0.00007084 0.00007883 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.46743573 0.00014321 0.00024539 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.46244914 0.00175129 0.00207575 0.00000364 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.42448648 -0.00020431 -0.00008228 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.42246861 -0.00010393 -0.00007456 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.004 0.19369187 -0.00014391 0.00010399 -0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.004 0.19841645 -0.00012443 0.00009689 -0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.004 0.24503197 -0.00064067 0.00062915 -0.00000040 VJTIM 2 Mu2.0004 In2.006 In1.004 0.24984552 0.00096892 -0.00096371 -0.00000093 VJTIM 2 Mu2.0005 In2.006 In1.004 0.25433154 0.00058147 -0.00057287 -0.00000033 VJTIM 2 Mu2.0006 In2.006 In1.004 0.25923097 0.00087661 -0.00088066 -0.00000077 VJTIM 2 Mu2.0007 In2.006 In1.004 0.29700240 -0.00009668 0.00010566 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.004 0.29919522 0.00003574 -0.00003896 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.005 0.17603072 -0.00001799 0.00001093 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.18075530 -0.00004234 0.00003051 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.22737082 0.00042979 -0.00039859 -0.00000017 VJTIM 2 Mu2.0004 In2.006 In1.005 0.23218437 -0.00063763 0.00059806 -0.00000038 VJTIM 2 Mu2.0005 In2.006 In1.005 0.23667039 0.00041418 -0.00038843 -0.00000016 VJTIM 2 Mu2.0006 In2.006 In1.005 0.24156982 0.00061052 -0.00058528 -0.00000036 VJTIM 2 Mu2.0007 In2.006 In1.005 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0.00000001 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.37468109 -0.00015739 -0.00015213 0.00000002 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.36986755 0.00050161 0.00060988 0.00000031 VJTIM 2 Mu2.0005 In4.003 In3.004 -0.36538153 -0.00010757 -0.00010586 0.00000001 VJTIM 2 Mu2.0006 In4.003 In3.004 -0.36048210 -0.00007602 -0.00005687 0.00000000 VJTIM 2 Mu2.0007 In4.003 In3.004 -0.32271067 -0.00029846 -0.00020265 0.00000006 VJTIM 2 Mu2.0008 In4.003 In3.004 -0.32051785 0.00006112 0.00010216 0.00000001 VJTIM 2 Mu2.0009 In4.003 In3.004 -0.31403470 -0.00011857 -0.00009960 0.00000001 VJTIM 2 Mu2.0010 In4.003 In3.004 -0.30904811 0.00011479 0.00009707 0.00000001 VJTIM 2 Mu2.0011 In4.003 In3.004 -0.27108545 0.00175080 0.00130287 0.00000228 VJTIM 2 Mu2.0012 In4.003 In3.004 -0.26906758 -0.00000332 -0.00002832 0.00000000 VJTIM 2 Mu2.0001 In4.003 In3.005 -0.51579579 0.00016367 0.00023811 0.00000004 VJTIM 2 Mu2.0002 In4.003 In3.005 -0.51107121 0.00109329 0.00118220 0.00000129 VJTIM 2 Mu2.0003 In4.003 In3.005 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0.00109270 0.00128050 0.00000140 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.48869673 -0.00014694 -0.00013904 0.00000002 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.48379730 -0.00020789 -0.00016455 0.00000003 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.44602586 -0.00055698 -0.00022586 0.00000013 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.44383305 0.00008817 0.00027022 0.00000002 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.43734990 -0.00022651 -0.00012430 0.00000003 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.43236331 0.00060773 0.00062703 0.00000038 VJTIM 2 Mu2.0011 In4.003 In3.007 -0.39440065 0.00427844 0.00272190 0.00001165 VJTIM 2 Mu2.0012 In4.003 In3.007 -0.39238278 -0.00038599 -0.00002137 0.00000001 VJTIM 3 Mu3.0001 In3.004 In1.006 -0.24182152 -0.00002633 0.00000999 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.006 -0.22112959 -0.00003111 0.00000201 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.006 -0.19550917 0.00014092 0.00018413 0.00000003 VJTIM 3 Mu3.0004 In3.004 In1.006 -0.18559194 0.00048344 0.00042510 0.00000021 VJTIM 3 Mu3.0005 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0.00000021 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.22701278 0.00051462 0.00051681 0.00000027 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.21376221 0.00010705 0.00017791 0.00000002 VJTIM 3 Mu3.0007 In3.004 In1.007 -0.20358525 -0.00021644 -0.00018987 0.00000004 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.19582225 -0.00057624 -0.00056293 0.00000032 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.17851792 -0.00007190 -0.00009397 0.00000001 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.17440674 -0.00008808 -0.00003659 0.00000000 VJTIM 3 Mu3.0011 In3.004 In1.007 -0.15730918 -0.00052933 -0.00046728 0.00000025 VJTIM 3 Mu3.0012 In3.004 In1.007 -0.11745589 -0.00021265 -0.00008488 0.00000002 VJTIM 3 Mu3.0013 In3.004 In1.007 -0.11332811 -0.00297234 -0.00170654 0.00000507 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.38717160 0.00003948 0.00001980 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.36647967 0.00004160 0.00002549 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.34085924 -0.00019054 -0.00021262 0.00000004 VJTIM 3 Mu3.0004 In3.004 In1.008 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0.00000001 VJTIM 3 Mu3.0009 In3.006 In1.010 -0.43993009 -0.00017381 -0.00014498 0.00000003 VJTIM 3 Mu3.0010 In3.006 In1.010 -0.43581891 0.00058976 0.00055468 0.00000033 VJTIM 3 Mu3.0011 In3.006 In1.010 -0.41872135 -0.00053565 -0.00056900 0.00000030 VJTIM 3 Mu3.0012 In3.006 In1.010 -0.37886806 -0.00043782 -0.00040521 0.00000018 VJTIM 3 Mu3.0013 In3.006 In1.010 -0.37474028 -0.00079204 -0.00064794 0.00000051 VJTIM 3 Mu3.0001 In3.007 In1.004 0.21913917 0.00001117 -0.00001571 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.004 0.23983110 0.00002550 -0.00003111 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.004 0.26545153 0.00036205 -0.00034012 -0.00000012 VJTIM 3 Mu3.0004 In3.007 In1.004 0.27536875 0.00032741 -0.00032320 -0.00000011 VJTIM 3 Mu3.0005 In3.007 In1.004 0.29327693 -0.00011199 0.00011322 -0.00000001 VJTIM 3 Mu3.0001 In3.007 In1.005 0.20147802 0.00011530 -0.00010651 -0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.005 0.22216995 -0.00013176 0.00012590 -0.00000002 VJTIM 3 Mu3.0003 In3.007 In1.005 0.24779037 -0.00019676 0.00018019 -0.00000004 VJTIM 3 Mu3.0004 In3.007 In1.005 0.25770760 -0.00010483 0.00008643 -0.00000001 VJTIM 3 Mu3.0005 In3.007 In1.005 0.27561578 -0.00045287 0.00049110 -0.00000022 VJTIM 3 Mu3.0006 In3.007 In1.005 0.28886634 -0.00014871 0.00019755 -0.00000003 VJTIM 3 Mu3.0007 In3.007 In1.005 0.29904331 0.00010433 -0.00012541 -0.00000001 VJTIM 3 Mu3.0001 In3.007 In1.006 -0.36513672 -0.00000459 0.00003361 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.006 -0.34444479 0.00000153 0.00003628 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.006 -0.31882436 0.00037920 0.00045865 0.00000017 VJTIM 3 Mu3.0004 In3.007 In1.006 -0.30890714 0.00081312 0.00088799 0.00000072 VJTIM 3 Mu3.0005 In3.007 In1.006 -0.29099896 -0.00008618 -0.00012074 0.00000001 VJTIM 3 Mu3.0006 In3.007 In1.006 -0.27774840 0.00109748 0.00122535 0.00000134 VJTIM 3 Mu3.0007 In3.007 In1.006 -0.26757143 -0.00129934 -0.00148935 0.00000194 VJTIM 3 Mu3.0008 In3.007 In1.006 -0.25980843 -0.00095893 -0.00107579 0.00000103 VJTIM 3 Mu3.0009 In3.007 In1.006 -0.24250410 0.00005674 -0.00000580 0.00000000 VJTIM 3 Mu3.0010 In3.007 In1.006 -0.23839292 -0.00004082 0.00002721 0.00000000 VJTIM 3 Mu3.0011 In3.007 In1.006 -0.22129536 0.00180889 0.00191425 0.00000346 VJTIM 3 Mu3.0012 In3.007 In1.006 -0.18144207 0.00010964 0.00011423 0.00000001 VJTIM 3 Mu3.0013 In3.007 In1.006 -0.17731429 0.00031308 0.00030913 0.00000010 VJTIM 3 Mu3.0001 In3.007 In1.007 -0.42446574 0.00001251 -0.00002476 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.007 -0.40377381 0.00011502 0.00016513 0.00000002 VJTIM 3 Mu3.0003 In3.007 In1.007 -0.37815338 0.00021721 0.00026875 0.00000006 VJTIM 3 Mu3.0004 In3.007 In1.007 -0.36823616 0.00070167 0.00060520 0.00000042 VJTIM 3 Mu3.0005 In3.007 In1.007 -0.35032798 0.00097918 0.00109509 0.00000107 VJTIM 3 Mu3.0006 In3.007 In1.007 -0.33707741 0.00038638 0.00067816 0.00000026 VJTIM 3 Mu3.0007 In3.007 In1.007 -0.32690045 -0.00039532 -0.00040063 0.00000016 VJTIM 3 Mu3.0008 In3.007 In1.007 -0.31913745 -0.00105951 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In1.008 -0.40515851 0.00030901 0.00039845 0.00000012 VJTIM 3 Mu3.0009 In3.007 In1.008 -0.38785418 -0.00003574 -0.00003646 0.00000000 VJTIM 3 Mu3.0010 In3.007 In1.008 -0.38374300 0.00003678 0.00003689 0.00000000 VJTIM 3 Mu3.0011 In3.007 In1.008 -0.36664544 -0.00071418 -0.00089706 0.00000064 VJTIM 3 Mu3.0012 In3.007 In1.008 -0.32679215 -0.00001246 -0.00001352 0.00000000 VJTIM 3 Mu3.0013 In3.007 In1.008 -0.32266437 -0.00014112 -0.00015657 0.00000002 VJTIM 3 Mu3.0001 In3.007 In1.009 -0.53625707 0.00024973 0.00028664 0.00000007 VJTIM 3 Mu3.0002 In3.007 In1.009 -0.51556515 -0.00036620 -0.00044557 0.00000016 VJTIM 3 Mu3.0003 In3.007 In1.009 -0.48994472 -0.00023728 -0.00027675 0.00000007 VJTIM 3 Mu3.0004 In3.007 In1.009 -0.48002749 0.00091048 0.00098319 0.00000090 VJTIM 3 Mu3.0005 In3.007 In1.009 -0.46211931 -0.00054593 -0.00067306 0.00000037 VJTIM 3 Mu3.0006 In3.007 In1.009 -0.44886875 -0.00009402 -0.00002521 0.00000000 VJTIM 3 Mu3.0007 In3.007 In1.009 -0.43869178 -0.00025777 -0.00029377 0.00000008 VJTIM 3 Mu3.0008 In3.007 In1.009 -0.43092879 -0.00008152 -0.00008177 0.00000001 VJTIM 3 Mu3.0009 In3.007 In1.009 -0.41362446 0.00009569 0.00018580 0.00000002 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.40951328 0.00243836 0.00193063 0.00000471 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.39241572 -0.00007469 -0.00013260 0.00000001 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.35256242 -0.00000507 0.00004072 0.00000000 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.34843464 -0.00272645 -0.00217273 0.00000592 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.58519271 0.00048470 0.00041562 0.00000020 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.56450078 -0.00059206 -0.00059448 0.00000035 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.53888036 -0.00020734 -0.00024174 0.00000005 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.52896313 0.00112736 0.00117416 0.00000132 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.51105495 -0.00088220 -0.00089698 0.00000079 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.49780439 -0.00134857 -0.00161043 0.00000217 VJTIM 3 Mu3.0007 In3.007 In1.010 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3 Mu3.0003 In4.002 In2.003 -0.34527009 0.00019510 0.00030291 0.00000006 VJTIM 3 Mu3.0004 In4.002 In2.003 -0.33535286 0.00441088 0.00485712 0.00002142 VJTIM 3 Mu3.0005 In4.002 In2.003 -0.31744468 0.00014931 0.00010375 0.00000002 VJTIM 3 Mu3.0006 In4.002 In2.003 -0.30419412 0.00077863 0.00084245 0.00000066 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.29401715 -0.00136198 -0.00141027 0.00000192 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.28625415 -0.00129128 -0.00118686 0.00000153 VJTIM 3 Mu3.0009 In4.002 In2.003 -0.26894982 -0.00015600 -0.00015784 0.00000002 VJTIM 3 Mu3.0010 In4.002 In2.003 -0.26483864 0.00037499 0.00041609 0.00000016 VJTIM 3 Mu3.0011 In4.002 In2.003 -0.24774108 0.00119008 0.00128557 0.00000153 VJTIM 3 Mu3.0012 In4.002 In2.003 -0.20788779 0.00020006 0.00019084 0.00000004 VJTIM 3 Mu3.0013 In4.002 In2.003 -0.20376001 -0.00135610 -0.00128836 0.00000175 VJTIM 3 Mu3.0001 In4.002 In2.004 -0.50391912 0.00010457 0.00021908 0.00000002 VJTIM 3 Mu3.0002 In4.002 In2.004 -0.48322719 0.00027008 0.00030920 0.00000008 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.45760677 -0.00024494 -0.00049413 0.00000012 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.44768954 -0.00045718 -0.00054507 0.00000025 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.42978136 0.00027207 0.00025282 0.00000007 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.41653080 0.00064692 0.00074768 0.00000048 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.40635383 0.00026193 0.00049004 0.00000013 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.39859084 -0.00000799 0.00018745 0.00000000 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.38128650 -0.00018098 -0.00022324 0.00000004 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.37717532 -0.00043879 -0.00048637 0.00000021 VJTIM 3 Mu3.0011 In4.002 In2.004 -0.36007777 0.00016384 0.00018457 0.00000003 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.32022447 0.00010702 0.00010994 0.00000001 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.31609669 -0.00000459 -0.00000276 0.00000000 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.55261609 -0.00014917 -0.00028732 0.00000004 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.53192416 -0.00048267 -0.00050520 0.00000024 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.50630373 0.00015732 0.00026014 0.00000004 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.49638651 0.00325012 0.00360481 0.00001172 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.47847833 -0.00050484 -0.00055335 0.00000028 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.46522776 -0.00120267 -0.00134521 0.00000162 VJTIM 3 Mu3.0007 In4.002 In2.005 -0.45505080 0.00005383 0.00020307 0.00000001 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.44728780 0.00059909 0.00087745 0.00000053 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.42998347 0.00038443 0.00041418 0.00000016 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.42587229 0.00053283 0.00056686 0.00000030 VJTIM 3 Mu3.0011 In4.002 In2.005 -0.40877473 -0.00054000 -0.00062986 0.00000034 VJTIM 3 Mu3.0012 In4.002 In2.005 -0.36892144 -0.00022896 -0.00027575 0.00000006 VJTIM 3 Mu3.0013 In4.002 In2.005 -0.36479366 0.00011647 0.00011761 0.00000001 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.58383387 -0.00044417 -0.00047240 0.00000021 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.56314195 0.00090019 0.00096153 0.00000087 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.53752152 0.00053725 0.00055789 0.00000030 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.52760430 -0.00157918 -0.00159541 0.00000252 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.50969612 0.00121394 0.00134881 0.00000164 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.49644555 0.00176520 0.00191985 0.00000339 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.48626859 0.00050800 0.00057169 0.00000029 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.47850559 0.00003640 0.00001358 0.00000000 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.46120126 -0.00058596 -0.00063311 0.00000037 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.45709008 -0.00120653 -0.00129054 0.00000156 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.43999252 0.00029842 0.00032904 0.00000010 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.40013923 0.00022998 0.00025960 0.00000006 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.39601145 0.00009193 0.00012551 0.00000001 VJTIM 3 Mu3.0001 In4.003 In2.002 0.22312531 0.00008358 -0.00008698 -0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.002 0.24381723 -0.00002398 0.00001624 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.002 0.26943766 -0.00028244 0.00033743 -0.00000010 VJTIM 3 Mu3.0004 In4.003 In2.002 0.27935489 -0.00057811 0.00056512 -0.00000033 VJTIM 3 Mu3.0005 In4.003 In2.002 0.29726307 0.00000935 0.00001067 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.40448697 0.00001084 -0.00006684 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.003 -0.38379505 0.00004968 0.00005029 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.003 -0.35817462 0.00020402 0.00019373 0.00000004 VJTIM 3 Mu3.0004 In4.003 In2.003 -0.34825739 0.00424054 0.00472556 0.00002004 VJTIM 3 Mu3.0005 In4.003 In2.003 -0.33034921 0.00003669 -0.00006453 0.00000000 VJTIM 3 Mu3.0006 In4.003 In2.003 -0.31709865 0.00041538 0.00043762 0.00000018 VJTIM 3 Mu3.0007 In4.003 In2.003 -0.30692168 -0.00064301 -0.00026669 0.00000017 VJTIM 3 Mu3.0008 In4.003 In2.003 -0.29915869 -0.00042016 0.00014108 -0.00000006 VJTIM 3 Mu3.0009 In4.003 In2.003 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3 Mu3.0009 In4.003 In2.004 -0.39419104 -0.00008897 -0.00012922 0.00000001 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.39007986 -0.00021053 -0.00023101 0.00000005 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.37298230 0.00008195 0.00008683 0.00000001 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.33312901 0.00003463 0.00003836 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.32900123 0.00003545 0.00004317 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.56552062 -0.00019740 -0.00036339 0.00000007 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.54482869 -0.00033755 -0.00029023 0.00000010 VJTIM 3 Mu3.0003 In4.003 In2.005 -0.51920827 0.00025427 0.00050417 0.00000013 VJTIM 3 Mu3.0004 In4.003 In2.005 -0.50929104 0.00601218 0.00640926 0.00003853 VJTIM 3 Mu3.0005 In4.003 In2.005 -0.49138286 0.00011736 0.00011237 0.00000001 VJTIM 3 Mu3.0006 In4.003 In2.005 -0.47813230 -0.00065460 -0.00072390 0.00000047 VJTIM 3 Mu3.0007 In4.003 In2.005 -0.46795533 -0.00036821 -0.00011019 0.00000004 VJTIM 3 Mu3.0008 In4.003 In2.005 -0.46019233 -0.00028763 0.00015389 -0.00000004 VJTIM 3 Mu3.0009 In4.003 In2.005 -0.44288800 0.00022010 0.00025198 0.00000006 VJTIM 3 Mu3.0010 In4.003 In2.005 -0.43877682 0.00022617 0.00024412 0.00000006 VJTIM 3 Mu3.0011 In4.003 In2.005 -0.42167927 -0.00015072 -0.00017912 0.00000003 VJTIM 3 Mu3.0012 In4.003 In2.005 -0.38182597 -0.00013273 -0.00016601 0.00000002 VJTIM 3 Mu3.0013 In4.003 In2.005 -0.37769819 -0.00003223 -0.00005535 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.006 -0.59673841 -0.00036849 -0.00030120 0.00000011 VJTIM 3 Mu3.0002 In4.003 In2.006 -0.57604648 0.00063973 0.00060493 0.00000039 VJTIM 3 Mu3.0003 In4.003 In2.006 -0.55042606 0.00013315 0.00014131 0.00000002 VJTIM 3 Mu3.0004 In4.003 In2.006 -0.54050883 -0.00058926 -0.00057254 0.00000034 VJTIM 3 Mu3.0005 In4.003 In2.006 -0.52260065 0.00041468 0.00045633 0.00000019 VJTIM 3 Mu3.0006 In4.003 In2.006 -0.50935009 0.00066861 0.00071310 0.00000048 VJTIM 3 Mu3.0007 In4.003 In2.006 -0.49917312 0.00013329 0.00015186 0.00000002 VJTIM 3 Mu3.0008 In4.003 In2.006 -0.49141012 0.00005258 0.00004446 0.00000000 VJTIM 3 Mu3.0009 In4.003 In2.006 -0.47410579 -0.00032930 -0.00037603 0.00000012 VJTIM 3 Mu3.0010 In4.003 In2.006 -0.46999461 -0.00069216 -0.00075208 0.00000052 VJTIM 3 Mu3.0011 In4.003 In2.006 -0.45289706 0.00011737 0.00012982 0.00000002 VJTIM 3 Mu3.0012 In4.003 In2.006 -0.41304376 0.00007950 0.00009191 0.00000001 VJTIM 3 Mu3.0013 In4.003 In2.006 -0.40891598 0.00002640 0.00003425 0.00000000 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.29126582 0.00002278 -0.00000832 0.00000000 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.28658988 0.00010395 0.00011159 0.00000001 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.23990927 0.00017355 0.00022887 0.00000004 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.23516310 -0.00113249 -0.00113895 0.00000129 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.23063207 0.00022506 0.00025488 0.00000006 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.22580633 -0.00053156 -0.00048788 0.00000026 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.19096757 -0.00002069 -0.00004164 0.00000000 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VJTIM 4 Mu4.0008 In3.005 In2.004 -0.38885452 0.00044806 0.00042984 0.00000019 VJTIM 4 Mu4.0009 In3.005 In2.004 -0.38137689 -0.00008094 -0.00019916 0.00000002 VJTIM 4 Mu4.0010 In3.005 In2.004 -0.37648288 -0.00253278 -0.00294172 0.00000745 VJTIM 4 Mu4.0011 In3.005 In2.004 -0.33954703 0.00002845 -0.00000519 0.00000000 VJTIM 4 Mu4.0012 In3.005 In2.004 -0.33772255 -0.00002517 0.00002970 0.00000000 VJTIM 4 Mu4.0001 In3.005 In2.005 -0.54207406 -0.00004022 0.00000735 0.00000000 VJTIM 4 Mu4.0002 In3.005 In2.005 -0.53739813 -0.00300138 -0.00318831 0.00000957 VJTIM 4 Mu4.0003 In3.005 In2.005 -0.49071752 -0.00058031 -0.00058814 0.00000034 VJTIM 4 Mu4.0004 In3.005 In2.005 -0.48597134 0.00017545 0.00031242 0.00000005 VJTIM 4 Mu4.0005 In3.005 In2.005 -0.48144032 0.00130990 0.00131262 0.00000172 VJTIM 4 Mu4.0006 In3.005 In2.005 -0.47661457 0.00480777 0.00538114 0.00002587 VJTIM 4 Mu4.0007 In3.005 In2.005 -0.44177581 -0.00054869 -0.00061625 0.00000034 VJTIM 4 Mu4.0008 In3.005 In2.005 -0.43755149 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In3.005 In2.006 -0.46129164 0.00029616 0.00031525 0.00000009 VJTIM 4 Mu4.0010 In3.005 In2.006 -0.45639763 0.00000457 0.00000868 0.00000000 VJTIM 4 Mu4.0011 In3.005 In2.006 -0.41946179 0.00020775 0.00023865 0.00000005 VJTIM 4 Mu4.0012 In3.005 In2.006 -0.41763731 -0.00046714 -0.00051390 0.00000024 VJTIM 4 Mu4.0001 In3.006 In2.002 0.23566127 0.00007339 -0.00007414 -0.00000001 VJTIM 4 Mu4.0002 In3.006 In2.002 0.24033720 0.00005983 -0.00007384 0.00000000 VJTIM 4 Mu4.0003 In3.006 In2.002 0.28701781 0.00000081 0.00003646 0.00000000 VJTIM 4 Mu4.0004 In3.006 In2.002 0.29176399 0.00065035 -0.00077944 -0.00000051 VJTIM 4 Mu4.0005 In3.006 In2.002 0.29629501 -0.00016606 0.00021763 -0.00000004 VJTIM 4 Mu4.0001 In3.006 In2.003 -0.39195101 0.00003742 -0.00000629 0.00000000 VJTIM 4 Mu4.0002 In3.006 In2.003 -0.38727508 0.00050215 0.00063630 0.00000032 VJTIM 4 Mu4.0003 In3.006 In2.003 -0.34059447 -0.00009749 -0.00023231 0.00000002 VJTIM 4 Mu4.0004 In3.006 In2.003 -0.33584829 -0.00242317 -0.00281474 0.00000682 VJTIM 4 Mu4.0005 In3.006 In2.003 -0.33131727 -0.00001378 0.00005233 0.00000000 VJTIM 4 Mu4.0006 In3.006 In2.003 -0.32649152 -0.00212333 -0.00245281 0.00000521 VJTIM 4 Mu4.0007 In3.006 In2.003 -0.29165276 -0.00009303 -0.00010422 0.00000001 VJTIM 4 Mu4.0008 In3.006 In2.003 -0.28742844 -0.00004419 -0.00006314 0.00000000 VJTIM 4 Mu4.0009 In3.006 In2.003 -0.27995081 -0.00040839 -0.00016545 0.00000007 VJTIM 4 Mu4.0010 In3.006 In2.003 -0.27505679 0.00881951 0.00960363 0.00008470 VJTIM 4 Mu4.0011 In3.006 In2.003 -0.23812095 0.00036132 0.00032513 0.00000012 VJTIM 4 Mu4.0012 In3.006 In2.003 -0.23629647 -0.00090764 -0.00090980 0.00000083 VJTIM 4 Mu4.0001 In3.006 In2.004 -0.50428769 0.00001365 0.00009490 0.00000000 VJTIM 4 Mu4.0002 In3.006 In2.004 -0.49961176 -0.00154225 -0.00172512 0.00000266 VJTIM 4 Mu4.0003 In3.006 In2.004 -0.45293115 -0.00006223 -0.00018370 0.00000001 VJTIM 4 Mu4.0004 In3.006 In2.004 -0.44818497 -0.00195955 -0.00219886 0.00000431 VJTIM 4 Mu4.0005 In3.006 In2.004 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Mu4.0006 In3.006 In2.005 -0.48752517 -0.00578055 -0.00652526 0.00003772 VJTIM 4 Mu4.0007 In3.006 In2.005 -0.45268641 0.00042563 0.00043841 0.00000019 VJTIM 4 Mu4.0008 In3.006 In2.005 -0.44846209 -0.00008510 -0.00009119 0.00000001 VJTIM 4 Mu4.0009 In3.006 In2.005 -0.44098445 -0.00049011 -0.00031260 0.00000015 VJTIM 4 Mu4.0010 In3.006 In2.005 -0.43609044 0.00490740 0.00551736 0.00002708 VJTIM 4 Mu4.0011 In3.006 In2.005 -0.39915460 0.00034846 0.00038080 0.00000013 VJTIM 4 Mu4.0012 In3.006 In2.005 -0.39733012 -0.00023572 -0.00026643 0.00000006 VJTIM 4 Mu4.0001 In3.006 In2.006 -0.58420245 0.00045682 0.00038796 0.00000018 VJTIM 4 Mu4.0002 In3.006 In2.006 -0.57952651 -0.00012512 -0.00009993 0.00000001 VJTIM 4 Mu4.0003 In3.006 In2.006 -0.53284591 -0.00025449 -0.00027425 0.00000007 VJTIM 4 Mu4.0004 In3.006 In2.006 -0.52809973 -0.00050396 -0.00052062 0.00000026 VJTIM 4 Mu4.0005 In3.006 In2.006 -0.52356871 -0.00022834 -0.00024459 0.00000006 VJTIM 4 Mu4.0006 In3.006 In2.006 -0.51874296 -0.00052908 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4 Mu4.0002 In3.007 In2.004 -0.52224176 -0.00039903 -0.00049164 0.00000020 VJTIM 4 Mu4.0003 In3.007 In2.004 -0.47556116 -0.00051833 -0.00059468 0.00000031 VJTIM 4 Mu4.0004 In3.007 In2.004 -0.47081498 -0.00154205 -0.00181368 0.00000280 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.46628396 -0.00036592 -0.00049278 0.00000018 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.46145821 -0.00116546 -0.00127692 0.00000149 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.42661945 0.00026748 0.00021703 0.00000006 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.42239513 0.00177937 0.00112089 0.00000199 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.41491749 -0.00033602 -0.00033843 0.00000011 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.41002348 -0.00032221 -0.00035906 0.00000012 VJTIM 4 Mu4.0011 In3.007 In2.004 -0.37308764 -0.00007861 -0.00002397 0.00000000 VJTIM 4 Mu4.0012 In3.007 In2.004 -0.37126316 -0.00224246 -0.00139717 0.00000313 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.57561466 -0.00084271 -0.00077009 0.00000065 VJTIM 4 Mu4.0002 In3.007 In2.005 -0.57093873 0.00064284 0.00069320 0.00000045 VJTIM 4 Mu4.0003 In3.007 In2.005 -0.52425812 0.00056903 0.00063855 0.00000036 VJTIM 4 Mu4.0004 In3.007 In2.005 -0.51951194 0.00098038 0.00101519 0.00000100 VJTIM 4 Mu4.0005 In3.007 In2.005 -0.51498092 0.00043142 0.00052732 0.00000023 VJTIM 4 Mu4.0006 In3.007 In2.005 -0.51015517 0.00162577 0.00169074 0.00000275 VJTIM 4 Mu4.0007 In3.007 In2.005 -0.47531641 -0.00031632 -0.00035535 0.00000011 VJTIM 4 Mu4.0008 In3.007 In2.005 -0.47109209 -0.00274144 -0.00196100 0.00000538 VJTIM 4 Mu4.0009 In3.007 In2.005 -0.46361446 0.00068206 0.00085754 0.00000058 VJTIM 4 Mu4.0010 In3.007 In2.005 -0.45872044 -0.00018140 -0.00016901 0.00000003 VJTIM 4 Mu4.0011 In3.007 In2.005 -0.42178460 0.00020101 0.00020541 0.00000004 VJTIM 4 Mu4.0012 In3.007 In2.005 -0.41996012 -0.00176638 -0.00114868 0.00000203 VJTIM 4 Mu4.0001 In3.007 In2.006 -0.60683245 -0.00005095 -0.00005878 0.00000000 VJTIM 4 Mu4.0002 In3.007 In2.006 -0.60215652 -0.00216100 -0.00195282 0.00000422 VJTIM 4 Mu4.0003 In3.007 In2.006 -0.55547591 -0.00151644 -0.00163793 0.00000248 VJTIM 4 Mu4.0004 In3.007 In2.006 -0.55072973 -0.00196772 -0.00209799 0.00000413 VJTIM 4 Mu4.0005 In3.007 In2.006 -0.54619871 0.00145682 0.00155448 0.00000226 VJTIM 4 Mu4.0006 In3.007 In2.006 -0.54137296 0.00178756 0.00187489 0.00000335 VJTIM 4 Mu4.0007 In3.007 In2.006 -0.50653420 -0.00001200 -0.00002549 0.00000000 VJTIM 4 Mu4.0008 In3.007 In2.006 -0.50230988 -0.00026876 -0.00027151 0.00000007 VJTIM 4 Mu4.0009 In3.007 In2.006 -0.49483225 -0.00001517 -0.00002143 0.00000000 VJTIM 4 Mu4.0010 In3.007 In2.006 -0.48993823 -0.00053930 -0.00056589 0.00000031 VJTIM 4 Mu4.0011 In3.007 In2.006 -0.45300239 -0.00027058 -0.00030909 0.00000008 VJTIM 4 Mu4.0012 In3.007 In2.006 -0.45117791 0.00034801 0.00040087 0.00000014 VJTIM 4 Mu4.0001 In4.002 In1.004 0.26412783 -0.00022038 0.00019390 -0.00000004 VJTIM 4 Mu4.0002 In4.002 In1.004 0.26880377 -0.00001798 0.00001686 0.00000000 VJTIM 4 Mu4.0001 In4.002 In1.005 0.24646668 0.00016356 -0.00015300 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VJTIM 4 Mu4.0012 In4.002 In1.007 -0.22382254 -0.00091642 -0.00091030 0.00000083 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.46549814 0.00015581 0.00012339 0.00000002 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.46082220 -0.00000451 0.00000212 0.00000000 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.41414160 -0.00024528 -0.00028398 0.00000007 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.40939542 0.00041746 0.00055133 0.00000023 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.40486440 -0.00015633 -0.00017048 0.00000003 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.40003865 0.00016068 0.00027566 0.00000004 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.36519989 -0.00009198 -0.00005311 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.36097557 0.00015868 0.00019052 0.00000003 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.35349793 0.00075705 0.00092033 0.00000070 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.34860392 0.00005127 0.00005106 0.00000000 VJTIM 4 Mu4.0011 In4.002 In1.008 -0.31166808 0.00024107 0.00028082 0.00000007 VJTIM 4 Mu4.0012 In4.002 In1.008 -0.30984360 0.00055440 0.00057566 0.00000032 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.49126841 0.00005605 0.00006826 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.48659248 0.00302297 0.00321829 0.00000973 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.43991187 0.00084041 0.00092403 0.00000078 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.43516569 0.00382239 0.00455448 0.00001741 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.43063467 -0.00064631 -0.00075448 0.00000049 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.42580892 -0.00223520 -0.00266224 0.00000595 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.39097016 -0.00015867 -0.00016670 0.00000003 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.38674584 -0.00007403 -0.00013523 0.00000001 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.37926821 0.00021552 0.00033254 0.00000007 VJTIM 4 Mu4.0010 In4.002 In1.009 -0.37437419 -0.00202179 -0.00246421 0.00000498 VJTIM 4 Mu4.0011 In4.002 In1.009 -0.33743835 0.00011399 0.00012689 0.00000001 VJTIM 4 Mu4.0012 In4.002 In1.009 -0.33561387 -0.00040215 -0.00040231 0.00000016 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.54020405 0.00005494 0.00004782 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.53552812 0.00299077 0.00319761 0.00000956 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.48884751 0.00130860 0.00139591 0.00000183 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.48410133 0.00456989 0.00533034 0.00002436 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.47957031 -0.00046312 -0.00049026 0.00000023 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.47474456 0.00032962 0.00055478 0.00000018 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.43990580 -0.00055878 -0.00057977 0.00000032 VJTIM 4 Mu4.0008 In4.002 In1.010 -0.43568148 0.00005336 0.00000731 0.00000000 VJTIM 4 Mu4.0009 In4.002 In1.010 -0.42820385 -0.00019718 -0.00032268 0.00000006 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.42330983 0.00247308 0.00297079 0.00000735 VJTIM 4 Mu4.0011 In4.002 In1.010 -0.38637399 0.00047011 0.00045298 0.00000021 VJTIM 4 Mu4.0012 In4.002 In1.010 -0.38454951 -0.00100273 -0.00099953 0.00000100 VJTIM 4 Mu4.0001 In4.003 In1.004 0.25122330 -0.00005737 0.00005124 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.004 0.25589923 -0.00002579 0.00002614 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.005 0.23356215 0.00008165 -0.00007706 -0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.005 0.23823808 -0.00003355 0.00004286 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.005 0.28491869 -0.00022143 0.00026108 -0.00000006 VJTIM 4 Mu4.0004 In4.003 In1.005 0.28966487 -0.00005521 0.00013787 -0.00000001 VJTIM 4 Mu4.0005 In4.003 In1.005 0.29419589 0.00003533 -0.00004982 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.005 0.29902164 0.00054295 -0.00058429 -0.00000032 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.33305259 0.00005486 0.00002882 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.32837666 -0.00013749 -0.00016596 0.00000002 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.28169605 0.00016300 0.00025589 0.00000004 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.27694987 -0.00141453 -0.00144257 0.00000204 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.27241885 0.00023153 0.00022264 0.00000005 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.26759310 -0.00060290 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In1.007 -0.29208336 0.00017090 0.00020769 0.00000004 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.28785904 -0.00003913 -0.00003007 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.28038140 -0.00016489 0.00012632 -0.00000002 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.27548739 -0.01017461 -0.01118454 0.00011380 VJTIM 4 Mu4.0011 In4.003 In1.007 -0.23855155 -0.00092769 -0.00092646 0.00000086 VJTIM 4 Mu4.0012 In4.003 In1.007 -0.23672707 0.00024345 0.00019250 0.00000005 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.47840267 0.00006117 0.00003746 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.47372674 0.00006491 0.00006487 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.42704613 -0.00011878 -0.00014848 0.00000002 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.42229995 0.00037804 0.00043465 0.00000016 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.41776893 -0.00013194 -0.00013158 0.00000002 VJTIM 4 Mu4.0006 In4.003 In1.008 -0.41294318 0.00014568 0.00013564 0.00000002 VJTIM 4 Mu4.0007 In4.003 In1.008 -0.37810442 -0.00004634 -0.00002532 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.008 -0.37388010 -0.00022616 -0.00018897 0.00000004 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.36640247 0.00021600 0.00024777 0.00000005 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.36150845 -0.00005447 -0.00007365 0.00000000 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.32457261 0.00001196 0.00000022 0.00000000 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.32274813 0.00064911 0.00061022 0.00000040 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.50417295 0.00004748 0.00013080 0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.49949701 0.00187598 0.00213432 0.00000400 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.45281640 0.00027341 0.00026252 0.00000007 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.44807023 0.00618474 0.00718088 0.00004441 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.44353920 -0.00014793 -0.00027653 0.00000004 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.43871346 -0.00181966 -0.00207382 0.00000377 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.40387469 0.00005763 0.00004987 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.39965037 0.00004623 0.00001124 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.39217274 -0.00027031 -0.00014007 0.00000004 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.38727873 -0.00706108 -0.00814219 0.00005749 VJTIM 4 Mu4.0011 In4.003 In1.009 -0.35034288 -0.00017019 -0.00024981 0.00000004 VJTIM 4 Mu4.0012 In4.003 In1.009 -0.34851840 -0.00010362 0.00004726 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.55310859 0.00008068 0.00015745 0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.54843265 0.00250291 0.00271628 0.00000680 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.50175204 0.00050175 0.00053838 0.00000027 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.49700586 0.00677982 0.00803431 0.00005447 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.49247484 -0.00026085 -0.00017209 0.00000004 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.48764909 0.00085500 0.00099694 0.00000085 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.45281033 -0.00042909 -0.00044923 0.00000019 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.44858601 0.00026700 0.00019870 0.00000005 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.44110838 0.00033091 0.00020319 0.00000007 VJTIM 4 Mu4.0010 In4.003 In1.010 -0.43621437 0.00557362 0.00653998 0.00003645 VJTIM 4 Mu4.0011 In4.003 In1.010 -0.39927852 0.00073714 0.00062106 0.00000046 VJTIM 4 Mu4.0012 In4.003 In1.010 -0.39745404 -0.00112212 -0.00088917 0.00000100 ATVX 1 Mu1.0020 Se1.034 1.67730371 -0.05059315 0.02833624 -0.00143362 ATVX 3 Mu3.0240 Se3.028 2.04700145 -0.05417774 0.02527185 -0.00136917 AIVX 3 Mu3.0042 In3.004 Se1.024 0.97296115 0.03650919 -0.03188846 -0.00116422 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.28062957 0.00013647 -0.00017624 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.27779559 -0.00017534 0.00021792 -0.00000004 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29527476 -0.00013821 0.00018022 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24657780 0.00012934 -0.00014314 -0.00000002 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27864174 0.00139303 -0.00175554 -0.00000245 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.29141634 -0.00016769 0.00020567 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.21536001 -0.00001141 0.00001318 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.27620095 -0.00000782 0.00001007 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.24742395 -0.00212068 0.00251652 -0.00000534 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.26019855 -0.00000733 0.00000542 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.28820932 0.00002421 -0.00002127 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27984533 -0.00130984 0.00165063 -0.00000216 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.29237423 0.00022754 -0.00024602 -0.00000006 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.29373307 -0.00096333 0.00122066 -0.00000118 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.28082854 -0.00041180 0.00052532 -0.00000022 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26819920 -0.00019668 0.00024109 -0.00000005 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28591705 -0.00012241 0.00016171 -0.00000002 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23698141 -0.00013118 0.00015043 -0.00000002 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28847111 0.00054532 -0.00073843 -0.00000040 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26904535 0.00116895 -0.00148316 -0.00000173 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28181995 0.00016883 -0.00020750 -0.00000004 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29828503 -0.00015475 0.00020316 -0.00000003 VJAIP 2 Mu2.0001 Se2.009 In2.005 In2.005 0.29863275 0.00090091 -0.00117385 -0.00000106 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26741496 0.00119533 -0.00151032 -0.00000181 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23619717 0.00184885 -0.00218543 -0.00000404 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.28768687 -0.00041955 0.00057251 -0.00000024 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28226668 0.00086400 -0.00110224 -0.00000095 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27135608 -0.00027627 0.00035688 -0.00000010 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27994386 0.00018402 -0.00019781 -0.00000004 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24872607 0.00001449 -0.00001668 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29038471 0.00109320 -0.00141504 -0.00000155 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28418967 -0.00045866 0.00053903 -0.00000025 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28554851 0.00002694 -0.00003938 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.27264397 -0.00001642 0.00001026 0.00000000 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28340543 0.00077551 -0.00098967 -0.00000077 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28835458 0.00007704 -0.00010133 -0.00000001 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.28552059 -0.00005193 0.00006229 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25430280 0.00007770 -0.00009092 -0.00000001 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29596144 0.00005503 -0.00005008 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.22308502 -0.00001818 0.00001751 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.28375394 -0.00000496 0.00000551 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.26474366 0.00009041 -0.00012284 -0.00000001 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.29787375 -0.00000196 -0.00000123 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.29593433 -0.00000596 0.00000166 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29703585 -0.00010298 0.00011522 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27415691 -0.00002255 0.00003376 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29446410 0.00010641 -0.00014786 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26324631 -0.00001816 0.00001570 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29531025 0.00019141 -0.00025923 -0.00000005 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27183410 -0.00037102 0.00043417 -0.00000016 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24061631 -0.00000238 0.00000335 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29195886 -0.00000268 0.00000435 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27268025 0.00065298 -0.00085003 -0.00000056 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28545485 0.00000642 -0.00000775 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29434018 -0.00009912 0.00013387 -0.00000001 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29355593 -0.00021480 0.00028454 -0.00000006 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27599901 -0.00007449 0.00009559 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29371686 -0.00006368 0.00007892 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24478122 -0.00006510 0.00008178 -0.00000001 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29612377 -0.00012845 0.00015803 -0.00000002 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28643986 0.00006833 -0.00007261 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28468028 0.00006773 -0.00006929 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25346249 -0.00007473 0.00010349 -0.00000001 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29527476 0.00033332 -0.00043321 -0.00000014 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24657780 -0.00029175 0.00033435 -0.00000010 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27864174 0.00063646 -0.00078581 -0.00000050 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.29141634 0.00034036 -0.00041218 -0.00000014 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27984533 -0.00055407 0.00068698 -0.00000038 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.29237423 0.00031446 -0.00034028 -0.00000011 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.29373307 -0.00141808 0.00178711 -0.00000253 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.28082854 -0.00059975 0.00076019 -0.00000046 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26819920 0.00000374 0.00000057 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28591705 0.00027837 -0.00036380 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23698141 0.00024803 -0.00028332 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28847111 0.00005120 -0.00006319 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26904535 0.00053389 -0.00066359 -0.00000035 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28181995 -0.00027796 0.00033699 -0.00000009 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29828503 0.00014103 -0.00019395 -0.00000003 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26741496 0.00052907 -0.00065631 -0.00000035 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28226668 0.00127293 -0.00161338 -0.00000205 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27135608 -0.00040097 0.00051437 -0.00000021 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27994386 0.00028071 -0.00030666 -0.00000009 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24872607 0.00002086 -0.00002648 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29038471 0.00162124 -0.00205994 -0.00000334 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28418967 -0.00011377 0.00012473 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28554851 0.00004412 -0.00005791 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.27264397 0.00001598 -0.00001696 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28340543 -0.00115889 0.00144443 -0.00000167 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25430280 0.00000506 -0.00000596 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29596144 -0.00001117 0.00001349 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29703585 0.00001506 -0.00001887 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27415691 -0.00004611 0.00006147 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29446410 0.00002044 -0.00003039 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26324631 0.00001226 -0.00001310 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29531025 -0.00028995 0.00040017 -0.00000012 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27183410 -0.00009954 0.00010664 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24061631 0.00000031 -0.00000017 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29195886 0.00000453 -0.00000461 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27268025 -0.00097270 0.00123569 -0.00000120 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28545485 -0.00000514 0.00000740 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29434018 -0.00001683 0.00002611 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29355593 0.00033258 -0.00044883 -0.00000015 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27599901 0.00000251 -0.00000302 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29371686 0.00001418 -0.00002304 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24478122 -0.00000469 0.00000515 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29612377 -0.00001091 0.00001446 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28643986 -0.00001116 0.00001439 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28468028 -0.00000986 0.00001198 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9919 1.9912 1.9899 1.9891 1.9848 1.9847 1.9776 1.9762 1.9741 1 FE 1s 0.5827 -0.0989 0.0022 0.1069 -0.0044 -0.0357 -0.1150 -0.0157 -0.1075 0.0038 2 FE 1s 1.0290 -0.1885 0.0041 0.1958 -0.0079 -0.0651 -0.2099 -0.0321 -0.2198 0.0078 3 FE 1s 0.6665 -0.1221 0.0033 0.1758 -0.0079 -0.0707 -0.2269 -0.0223 -0.1528 0.0056 4 FE 1s 0.0716 0.1561 -0.0024 -0.0955 0.0036 0.0160 0.0501 0.0304 0.2148 -0.0082 5 FE 1s -0.0117 -0.0199 0.0002 -0.0073 0.0002 0.0043 0.0147 -0.0078 -0.0570 0.0019 6 FE 1s 0.0065 -0.0083 -0.0002 -0.0157 0.0011 0.0133 0.0424 0.0007 0.0042 -0.0001 7 FE 2px 0.0000 0.0014 0.0640 0.0039 0.1157 -0.0814 0.0245 -0.0128 0.0026 0.0223 8 FE 2px 0.0000 0.0094 0.4205 0.0257 0.7657 -0.5460 0.1645 -0.0874 0.0178 0.1529 9 FE 2px 0.0000 0.0047 0.2304 0.0129 0.3803 -0.3133 0.0951 -0.0263 0.0059 0.0662 10 FE 2px 0.0001 0.0002 0.0660 -0.0007 0.0426 0.1092 -0.0354 0.0208 -0.0042 -0.0558 11 FE 2px 0.0002 0.0007 0.0329 0.0020 0.1375 0.2515 -0.0811 -0.0628 0.0097 0.0009 12 FE 2pz 0.0000 -0.0727 -0.0025 -0.1153 0.0044 -0.0231 -0.0686 0.0058 0.0381 -0.0014 13 FE 2pz 0.0003 -0.4775 -0.0165 -0.7633 0.0293 -0.1556 -0.4616 0.0396 0.2612 -0.0095 14 FE 2pz -0.0072 -0.2582 -0.0084 -0.3844 0.0144 -0.0943 -0.2833 0.0184 0.1196 -0.0045 15 FE 2pz 0.0193 -0.0958 -0.0009 -0.0830 0.0064 0.0769 0.2454 -0.0117 -0.0815 0.0039 16 FE 2pz 0.0267 -0.0097 -0.0011 -0.0729 0.0045 0.0505 0.1620 0.0012 0.0114 -0.0002 17 FE 3d0 0.0074 0.0111 0.0006 -0.0010 -0.0011 0.0012 0.0027 0.0012 0.0555 -0.0055 18 FE 3d0 0.0082 0.0078 0.0001 -0.0045 -0.0001 0.0053 0.0167 0.0009 0.0297 -0.0022 19 FE 3d0 0.0044 0.0014 -0.0004 -0.0224 0.0009 0.0058 0.0180 -0.0013 -0.0042 -0.0002 20 FE 3d1+ 0.0000 0.0000 -0.0343 0.0023 0.0537 0.0777 -0.0254 -0.0946 0.0172 0.1346 21 FE 3d1+ -0.0001 0.0004 -0.0226 0.0018 0.0596 0.0859 -0.0276 -0.0650 0.0116 0.0644 22 FE 3d1+ 0.0000 0.0003 0.0214 0.0013 0.0877 0.1637 -0.0530 -0.0534 0.0088 0.0290 23 FE 3d2+ -0.0001 -0.0006 0.0119 -0.0007 -0.0396 -0.0523 0.0169 -0.0836 0.0095 -0.0837 24 FE 3d2+ 0.0004 -0.0007 0.0066 -0.0004 -0.0391 -0.0548 0.0168 -0.0539 0.0060 -0.0435 25 FE 3d2+ -0.0003 -0.0005 -0.0149 -0.0014 -0.0996 -0.1840 0.0591 0.0459 -0.0086 -0.0503 26 FE 4f0 -0.0003 0.0001 -0.0002 -0.0015 0.0002 0.0008 -0.0018 -0.0001 0.0004 0.0001 27 FE 4f1+ -0.0001 0.0002 0.0006 0.0005 -0.0016 0.0012 -0.0008 0.0011 -0.0003 -0.0034 28 FE 4f2+ 0.0001 0.0002 -0.0018 0.0001 0.0001 -0.0010 0.0014 0.0032 -0.0005 0.0032 29 FE 4f3+ 0.0001 0.0014 0.0000 0.0000 -0.0001 -0.0002 -0.0008 0.0002 0.0008 -0.0001 30 H1 1s 0.0003 0.0407 0.0657 -0.0518 -0.0681 -0.0121 -0.0070 -0.0368 -0.1202 0.1994 31 H1 1s 0.0006 -0.0095 0.0147 -0.0196 0.0357 0.0960 0.0055 -0.0274 -0.0488 0.0882 32 H2 1s 0.0006 0.0817 -0.0679 -0.0912 0.0718 0.0021 -0.0230 -0.0205 -0.2688 -0.1865 33 H2 1s 0.0011 -0.0198 -0.0152 -0.0393 -0.0325 -0.0650 0.0936 0.0034 -0.1147 -0.0819 34 O1 1s -0.0315 -0.2107 -0.3137 0.1338 0.1721 -0.0107 0.0614 0.0241 -0.0022 0.0438 35 O1 1s 0.0364 0.2439 0.3815 -0.1530 -0.1603 0.0865 -0.0924 -0.0686 0.0191 -0.0905 36 O1 2px -0.0157 -0.0200 -0.0132 -0.0421 -0.0540 -0.0230 0.0094 -0.0722 -0.2464 0.4074 37 O1 2px -0.0157 -0.0184 -0.0335 -0.0224 -0.0537 -0.0644 0.0006 -0.0513 -0.1953 0.3353 38 O1 2px 0.0003 0.0201 -0.0117 -0.0040 -0.0769 -0.1316 0.0112 0.0120 -0.0123 0.0559 39 O23 1s -0.0632 -0.4260 0.3219 0.2281 -0.1783 0.0632 0.0982 -0.0239 0.0041 -0.0417 40 O23 1s 0.0733 0.4931 -0.3914 -0.2614 0.1674 -0.1459 -0.0861 0.0739 0.0138 0.0876 41 O23 2px 0.0160 0.0216 0.0444 0.0396 0.0038 0.0322 -0.0125 0.7074 0.1785 0.2979 42 O23 2px 0.0160 0.0198 0.0198 0.0212 -0.0097 -0.0097 0.0226 0.5935 0.1368 0.2524 43 O23 2px -0.0006 -0.0210 -0.0299 0.0001 -0.1587 -0.2789 0.1210 0.1676 -0.0117 0.0354 44 O23 2py 0.0276 0.0354 -0.0403 0.0669 -0.0701 -0.0472 0.0116 -0.3573 0.5314 0.2673 45 O23 2py 0.0276 0.0325 -0.0504 0.0351 -0.0587 -0.0497 0.0500 -0.2951 0.4224 0.2173 46 O23 2py -0.0003 -0.0353 0.0044 0.0038 0.0039 0.0402 0.0412 -0.0758 0.0336 0.0428 47 N1 1s 0.0220 -0.0150 0.0117 -0.0613 0.0551 0.1334 0.1030 -0.0183 0.0037 0.0108 48 N1 2px -0.0470 0.0366 -0.0279 0.1426 -0.1315 -0.3253 -0.2462 0.0404 -0.0053 -0.0274 49 N1 2px -0.0391 0.0312 -0.0643 0.1157 -0.2033 -0.4538 -0.1423 0.0724 -0.0046 -0.0195 50 N1 2py -0.0814 0.0633 -0.0524 0.2467 -0.2360 -0.5803 -0.4206 0.0809 -0.0107 -0.0454 51 N1 2py -0.0676 0.0543 -0.0513 0.2011 -0.2413 -0.5622 -0.3183 0.0748 -0.0009 -0.0552 52 N1 2pz -0.0653 0.0495 -0.0436 0.1975 -0.1939 -0.4734 -0.3337 0.0575 -0.0099 -0.0382 53 N1 2pz -0.0805 0.0705 -0.0471 0.2457 -0.2127 -0.5357 -0.4258 0.0853 0.0077 -0.0381 54 N2 1s 0.0110 -0.0079 -0.0129 -0.0318 -0.0495 -0.0713 0.0961 0.0184 -0.0030 -0.0107 55 N2 2px 0.0467 -0.0386 -0.0650 -0.1479 -0.2437 -0.3663 0.4695 0.0892 -0.0176 -0.0519 56 N2 2px 0.0387 -0.0337 -0.0812 -0.1223 -0.2891 -0.4686 0.4404 0.0983 -0.0245 -0.0560 57 N2 2pz -0.0325 0.0262 0.0475 0.1026 0.1755 0.2661 -0.3292 -0.0576 0.0105 0.0375 58 N2 2pz -0.0400 0.0367 0.0520 0.1271 0.1899 0.2806 -0.3902 -0.0801 0.0244 0.0362 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.4715 1.0116 0.9527 0.0225 0.0202 0.0181 0.0178 0.0134 0.0099 0.0098 1 FE 1s -0.0021 0.0004 0.0003 0.1891 0.0227 -0.0428 0.0121 0.1705 0.1145 -0.0748 2 FE 1s -0.0038 0.0011 0.0007 0.5126 0.0656 -0.1361 0.0406 0.5151 0.3792 -0.2495 3 FE 1s -0.0050 0.0001 0.0003 0.1389 0.0047 0.0304 -0.0151 -0.0072 -0.0915 0.0650 4 FE 1s 0.0548 -0.0051 -0.0039 -1.4269 -0.1713 0.2951 -0.0798 -1.5615 -1.4285 0.9415 5 FE 1s -0.0102 0.0014 0.0007 0.3036 0.0459 -0.1117 0.0369 0.4697 0.6778 -0.4535 6 FE 1s -0.0030 0.0001 0.0002 0.0025 -0.0020 0.0146 -0.0061 -0.0305 -0.0826 0.0549 7 FE 2px 0.0003 -0.0008 0.0026 0.0011 -0.0266 -0.0066 -0.0020 0.0025 -0.0403 -0.0570 8 FE 2px 0.0019 -0.0058 0.0189 0.0092 -0.2165 -0.0545 -0.0174 0.0213 -0.3540 -0.5011 9 FE 2px 0.0004 0.0113 -0.0076 -0.0028 0.0778 0.0147 -0.0111 -0.0114 0.2215 0.3129 10 FE 2px -0.0020 -0.0178 -0.0069 -0.0121 0.3170 0.1096 0.0926 -0.0312 0.4785 0.6765 11 FE 2px 0.0012 -0.0542 0.0557 0.0022 -0.0820 -0.0196 0.0011 0.0054 0.0611 0.1101 12 FE 2pz 0.0013 -0.0001 -0.0001 -0.0308 -0.0007 -0.0117 0.0056 0.0130 0.0711 -0.0471 13 FE 2pz 0.0097 -0.0004 -0.0010 -0.2514 -0.0064 -0.0942 0.0452 0.1060 0.6200 -0.4107 14 FE 2pz 0.0024 -0.0002 -0.0004 0.0338 -0.0045 0.0586 -0.0256 -0.0868 -0.4048 0.2679 15 FE 2pz -0.0291 0.0013 0.0019 0.4714 0.0194 0.1208 -0.0618 -0.0176 -0.7789 0.5225 16 FE 2pz 0.0129 -0.0010 -0.0012 -0.0126 0.0052 -0.0521 0.0220 0.0712 0.1957 -0.1268 17 FE 3d0 1.1910 -0.0795 -0.1018 0.4046 -0.0676 0.6114 -0.2555 -0.3565 0.1637 -0.1555 18 FE 3d0 0.3958 -0.0228 -0.0301 -0.4546 0.1002 -0.8402 0.3491 0.5467 -0.3021 0.2702 19 FE 3d0 0.0374 -0.0009 -0.0016 -0.1628 0.0271 -0.2482 0.1035 0.1221 0.0675 -0.0349 20 FE 3d1+ -0.0788 0.3307 -1.2153 -0.0299 0.1554 -0.0486 -0.0721 0.0224 0.0430 0.1427 21 FE 3d1+ -0.0244 0.0822 -0.3250 0.0412 -0.1129 0.1075 0.1200 -0.0446 -0.0733 -0.2639 22 FE 3d1+ 0.0015 -0.0617 0.0761 0.0112 -0.1521 -0.0390 -0.0440 0.0021 -0.0261 -0.0367 23 FE 3d2+ -0.1034 -1.2186 -0.3028 -0.0323 0.1900 -0.0217 -0.0020 0.0333 -0.2395 -0.3217 24 FE 3d2+ -0.0324 -0.3321 -0.0886 0.0426 -0.1905 0.0340 -0.0418 -0.0584 0.3717 0.4988 25 FE 3d2+ -0.0021 0.0907 -0.0814 0.0074 0.0405 0.0496 0.0539 -0.0158 0.1365 0.1761 26 FE 4f0 -0.0024 0.0000 0.0004 0.0218 -0.0021 0.0210 -0.0092 -0.0160 -0.0103 0.0021 27 FE 4f1+ 0.0000 0.0004 -0.0002 -0.0015 0.0029 -0.0014 -0.0007 0.0010 0.0013 0.0004 28 FE 4f2+ -0.0001 -0.0011 0.0002 -0.0011 0.0105 0.0007 -0.0018 -0.0001 -0.0076 -0.0105 29 FE 4f3+ -0.0002 0.0000 0.0000 0.0023 0.0004 0.0012 -0.0005 -0.0056 -0.0003 0.0020 30 H1 1s 0.0227 -0.0228 0.0297 -0.0063 0.0101 -0.3153 -0.2332 -0.1648 0.1103 0.0101 31 H1 1s 0.0086 -0.0419 0.0445 0.1224 -0.0179 -0.3246 -0.3040 -0.0953 0.0894 0.0184 32 H2 1s 0.0405 0.0190 -0.0342 0.0055 0.0587 -0.2377 0.4671 -0.3224 0.1082 -0.1535 33 H2 1s 0.0128 0.0410 -0.0458 0.2615 0.1115 -0.1640 0.4997 -0.1845 0.0693 -0.1270 34 O1 1s 0.0085 -0.0475 0.0433 -0.2075 0.1033 -0.1189 -0.1852 -0.3784 0.5315 0.3376 35 O1 1s -0.0315 0.0761 -0.0564 0.0768 -0.0776 0.1658 0.0900 -0.0492 0.0943 0.0077 36 O1 2px 0.0328 -0.0579 0.0654 -0.3831 0.1337 0.5321 0.4935 0.2271 0.1390 0.1556 37 O1 2px 0.0418 -0.0620 0.0667 -0.0148 -0.0436 -0.1510 -0.0985 -0.0970 -0.1307 -0.0359 38 O1 2px 0.0174 0.0027 -0.0035 -0.1014 -0.0228 -0.0451 -0.0032 -0.0724 -0.1653 -0.1145 39 O23 1s 0.0134 0.0461 -0.0447 -0.3868 -0.1427 -0.0497 0.2802 -0.7061 0.0819 -0.7904 40 O23 1s -0.0592 -0.0711 0.0621 0.1267 0.0377 0.1841 -0.2359 -0.1015 0.0710 -0.1475 41 O23 2px -0.0385 -0.1159 -0.0687 0.4492 -0.8249 -0.1878 0.6298 -0.1977 0.1626 0.3453 42 O23 2px -0.0479 -0.1043 -0.0632 -0.0194 0.5547 0.0985 -0.2796 0.0687 -0.1103 -0.3617 43 O23 2px -0.0203 0.0581 -0.0787 0.0909 0.2797 0.0605 -0.1037 0.0579 -0.1035 -0.3257 44 O23 2py -0.0434 0.0071 0.1231 0.6169 0.8433 -0.1828 0.5579 -0.4028 -0.0460 0.0434 45 O23 2py -0.0590 -0.0027 0.1231 0.0432 -0.4065 0.0654 -0.0782 0.1907 0.1546 0.0042 46 O23 2py -0.0276 -0.0270 0.0452 0.1839 -0.1727 0.0286 -0.0003 0.1422 0.0792 -0.0930 47 N1 1s -0.0002 -0.0134 0.0165 0.0449 -0.0178 -0.0322 0.0153 0.1114 0.1223 -0.1302 48 N1 2px -0.0040 0.0343 -0.0526 -0.0954 0.0272 0.0800 -0.0248 -0.2279 -0.1766 0.2463 49 N1 2px 0.0095 0.0843 -0.0845 -0.1017 0.0451 0.0094 0.0041 -0.0797 -0.2814 -0.1256 50 N1 2py -0.0037 0.0773 -0.0754 -0.1729 0.0707 0.1232 -0.0507 -0.3835 -0.3726 0.3446 51 N1 2py 0.0151 0.1079 -0.1196 -0.1653 0.0470 0.0485 0.0529 -0.1550 -0.1928 0.2063 52 N1 2pz 0.0144 0.0571 -0.0693 -0.1606 0.0412 0.0367 -0.0085 -0.2763 -0.3366 0.3430 53 N1 2pz -0.0171 0.0934 -0.0960 -0.1431 0.0774 0.1784 -0.0277 -0.2549 -0.2350 0.0907 54 N2 1s -0.0008 0.0134 -0.0165 0.0207 0.0303 -0.0103 -0.0002 0.0520 0.0997 -0.0137 55 N2 2px -0.0003 0.0838 -0.0921 0.0910 0.1304 -0.0439 0.0113 0.2096 0.3305 -0.0533 56 N2 2px -0.0136 0.1372 -0.1442 0.0975 0.0885 0.0403 0.0438 0.0744 0.1130 -0.1704 57 N2 2pz 0.0100 -0.0581 0.0677 -0.0783 -0.0669 -0.0031 0.0022 -0.1270 -0.2641 0.0521 58 N2 2pz -0.0058 -0.0923 0.0977 -0.0642 -0.1289 0.0382 -0.0541 -0.1189 -0.0910 0.1178 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0078 0.0057 0.0036 0.0035 0.0027 0.0027 0.0022 0.0022 0.0020 0.0019 1 FE 1s -0.0048 -0.0054 0.0042 -0.2379 -0.3061 0.1352 -0.0880 0.0539 -0.5698 0.0006 2 FE 1s -0.0167 -0.0216 0.0153 -0.9085 -1.2573 0.5554 -0.3965 0.2435 -2.4834 0.0026 3 FE 1s 0.0064 0.0148 -0.0053 0.4820 0.9527 -0.4213 0.4290 -0.2679 2.3354 -0.0026 4 FE 1s 0.0627 0.0368 -0.0805 3.0850 1.4259 -0.6180 -0.2112 0.2276 -1.6847 -0.0674 5 FE 1s -0.0349 -0.0196 0.0364 -1.3646 -0.5985 0.2616 -0.1242 0.0501 0.6106 0.0194 6 FE 1s 0.0038 0.0014 -0.0028 0.0842 0.0041 -0.0028 0.0292 -0.0223 -0.0937 0.0045 7 FE 2px -0.0399 0.0553 0.0221 0.0000 -0.0510 -0.1171 -0.0049 -0.0037 -0.0004 0.0044 8 FE 2px -0.3593 0.5246 0.2233 -0.0004 -0.5605 -1.2900 -0.0504 -0.0286 -0.0038 0.0453 9 FE 2px 0.2891 -0.4620 -0.2293 0.0006 0.6918 1.5941 0.0615 0.0299 0.0037 -0.0782 10 FE 2px 0.4786 -0.5174 0.5372 0.0193 -0.2372 -0.5169 0.2732 0.4520 0.0085 0.3846 11 FE 2px -0.2089 0.0136 -0.3671 -0.0107 -0.0253 -0.0709 -0.0350 -0.0412 0.0014 0.0303 12 FE 2pz -0.0029 -0.0001 0.0009 -0.0240 0.1152 -0.0504 0.0280 -0.0165 -0.0649 0.0017 13 FE 2pz -0.0261 -0.0010 0.0094 -0.2516 1.2575 -0.5512 0.3391 -0.2009 -0.7804 0.0216 14 FE 2pz 0.0177 0.0001 -0.0107 0.2965 -1.5693 0.6883 -0.4531 0.2692 1.0737 -0.0253 15 FE 2pz 0.0394 0.0108 -0.0175 0.5856 0.1652 -0.0791 0.4642 -0.3176 -1.3742 0.0338 16 FE 2pz -0.0053 -0.0002 0.0100 -0.3279 0.2574 -0.1069 -0.0725 0.0770 0.4234 -0.0288 17 FE 3d0 -0.0647 -0.0490 -0.0057 0.0313 0.0950 -0.0437 0.0125 -0.0055 0.0442 0.0015 18 FE 3d0 0.0975 0.0727 0.0082 -0.0497 -0.1672 0.0769 -0.0342 0.0240 -0.1650 -0.0076 19 FE 3d0 0.0118 0.0146 0.0068 -0.1786 0.0839 -0.0411 -0.0345 -0.0193 0.4791 0.0438 20 FE 3d1+ -0.7421 -0.0830 -0.0113 0.0018 0.0427 0.0970 0.0416 0.0568 0.0032 0.0236 21 FE 3d1+ 1.4963 -0.0200 0.3178 0.0046 -0.1650 -0.3928 -0.1940 -0.2739 -0.0098 -0.1344 22 FE 3d1+ -0.0449 0.1256 -0.0974 -0.0039 0.1323 0.3057 -0.1199 -0.2103 0.0016 -0.1319 23 FE 3d2+ 0.0057 -0.6695 -0.0957 0.0047 -0.0648 -0.1647 0.0097 0.0227 0.0014 0.0118 24 FE 3d2+ -0.1579 1.4550 0.0476 -0.0132 0.2070 0.5113 0.0258 0.0125 0.0011 -0.0017 25 FE 3d2+ 0.2839 -0.0784 0.0081 -0.0005 -0.1385 -0.3052 0.0501 0.1027 -0.0132 0.0676 26 FE 4f0 -0.0033 -0.0045 0.0003 -0.0170 -0.3068 0.1070 1.0510 -0.8158 0.0902 0.1966 27 FE 4f1+ -0.0305 -0.0126 0.0265 0.0007 0.0148 -0.0686 -0.7837 -0.9446 -0.0479 0.5126 28 FE 4f2+ 0.0006 0.0234 -0.0170 0.0011 0.0489 0.0803 0.1422 0.4382 -0.0298 1.2610 29 FE 4f3+ 0.0013 -0.0027 -0.0024 0.0044 -0.0270 0.0278 0.2354 -0.0079 -0.2799 -0.2053 30 H1 1s -0.0227 -0.1180 0.0330 0.0869 0.1469 0.1473 -0.0852 -0.2065 0.1651 -0.0691 31 H1 1s -0.0268 -0.0823 -0.0221 -0.0427 0.0139 0.1781 -0.0909 -0.3073 -0.0711 -0.0471 32 H2 1s 0.0278 0.1352 -0.0355 0.1668 0.0490 -0.2333 0.1820 0.1347 0.3264 0.0808 33 H2 1s 0.0225 0.0813 0.0244 -0.0839 -0.1993 -0.1016 0.3203 0.1293 -0.1391 0.0776 34 O1 1s -0.1150 -0.1503 0.3219 -0.0856 -0.6757 -0.4391 -0.0539 -0.0544 -0.1874 -0.0958 35 O1 1s 0.0359 -0.1263 0.2856 -0.1234 -0.6639 -0.4547 -0.0355 -0.2230 -0.2861 -0.2313 36 O1 2px -0.1766 -0.0228 0.0718 -0.0243 -0.0927 0.0207 -0.0647 -0.1355 0.0116 -0.0546 37 O1 2px -0.0729 0.2256 -0.1736 0.0453 0.1209 -0.0303 0.1722 0.5516 -0.0355 0.2003 38 O1 2px 0.0209 0.1254 0.1166 0.1254 0.2938 0.0060 0.0480 0.1207 0.1385 -0.0560 39 O23 1s 0.0475 0.0955 -0.3251 -0.1871 -0.5515 0.9751 0.0274 0.0700 -0.3615 0.0773 40 O23 1s -0.0819 0.0702 -0.2878 -0.2580 -0.5237 0.9743 0.2677 0.0855 -0.5561 0.2017 41 O23 2px -0.1633 -0.4066 0.0112 0.0284 0.0333 -0.1729 -0.0362 -0.0136 -0.0109 -0.0078 42 O23 2px 0.1450 0.8125 -0.0464 -0.0573 -0.0014 0.3613 0.2111 0.0159 0.0364 0.0429 43 O23 2px 0.2529 0.3415 0.2474 -0.1191 -0.2346 0.1670 0.0393 -0.0405 -0.1434 -0.1438 44 O23 2py -0.1118 0.2069 0.0743 0.0450 0.1799 -0.0107 -0.1099 -0.1046 -0.0224 -0.0590 45 O23 2py -0.1807 -0.2190 -0.1702 -0.0882 -0.2923 -0.0553 0.5381 0.3095 0.0739 0.2188 46 O23 2py -0.1426 -0.0688 -0.0006 -0.2099 -0.3936 0.2815 0.1211 0.0483 -0.2280 0.0697 47 N1 1s -0.0419 0.0022 0.1940 0.2584 -0.0398 0.0597 -0.0094 0.0212 -0.0242 0.0028 48 N1 2px 0.1577 0.0204 -0.3164 -0.3887 0.0369 -0.1454 -0.0079 -0.0226 -0.0085 0.0114 49 N1 2px 0.1636 -0.1178 0.5890 0.8585 0.0570 0.1121 -0.0033 -0.0259 -0.3715 0.0124 50 N1 2py 0.1625 -0.1103 -0.5369 -0.6705 0.0818 -0.2180 -0.0103 -0.0421 -0.0117 -0.0141 51 N1 2py 0.4523 -0.2938 0.9314 1.4814 -0.0028 -0.0186 0.0843 0.0762 -0.6420 0.0441 52 N1 2pz 0.1795 -0.0360 -0.4288 -0.5793 0.0878 -0.1740 0.0019 -0.0678 -0.0698 -0.0054 53 N1 2pz 0.2984 -0.2543 0.7753 1.3156 -0.1831 0.0608 0.0364 0.0492 -0.8040 0.0519 54 N2 1s 0.0335 0.0003 -0.2034 0.1209 -0.0426 -0.0244 -0.0156 -0.0073 -0.0108 -0.0042 55 N2 2px 0.1967 -0.0728 -0.6523 0.3627 -0.1632 -0.1535 -0.0379 -0.0366 0.0098 -0.0084 56 N2 2px 0.4477 -0.3430 1.1683 -0.8064 0.0118 0.0551 0.0419 0.0890 0.3679 0.0185 57 N2 2pz -0.1488 0.0364 0.4514 -0.2719 0.1161 0.0867 0.0499 0.0348 -0.0357 0.0097 58 N2 2pz -0.2957 0.2564 -0.8282 0.6220 -0.0800 0.0509 -0.0193 -0.0496 -0.3986 -0.0680 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0011 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1519 0.0106 0.4104 0.0128 -0.0021 -0.2426 -0.0291 0.1650 0.0014 0.1234 2 FE 1s -0.6865 0.0483 1.9199 0.0603 -0.0114 -1.3477 -0.1615 0.8937 0.0088 0.7424 3 FE 1s 0.7266 -0.0503 -2.0072 -0.0640 0.0178 1.9774 0.2369 -0.9958 -0.0141 -1.1379 4 FE 1s -0.3111 0.0235 0.5094 0.0647 -0.0219 -6.0796 -0.6895 4.5034 0.0474 5.9371 5 FE 1s -0.0162 -0.0051 -0.2553 -0.0277 -0.0044 1.4703 0.1576 -2.5418 -0.0160 -2.2876 6 FE 1s -0.0205 0.0008 0.0274 0.0005 0.0013 0.1630 0.0193 0.0089 -0.0002 -0.0159 7 FE 2px 0.0033 0.0488 -0.0006 0.0039 0.0006 0.0001 0.0006 0.0000 0.0060 -0.0001 8 FE 2px 0.0395 0.6776 -0.0097 0.1290 0.0842 -0.0017 0.0616 0.0051 0.1417 -0.0043 9 FE 2px -0.0523 -0.9750 0.0147 -0.2385 -0.2029 -0.0046 -0.0583 -0.0087 -0.2920 0.0102 10 FE 2px 0.0205 0.5971 -0.0551 2.1117 1.5175 0.1196 -0.6825 0.0131 0.0685 -0.0365 11 FE 2px 0.0110 0.0971 0.0088 -0.1363 0.1401 0.0135 0.1598 0.0194 -0.0622 -0.0359 12 FE 2pz -0.0106 0.0001 -0.0162 0.0000 0.0002 -0.0007 -0.0001 0.0067 0.0000 0.0015 13 FE 2pz -0.1499 0.0020 -0.2249 -0.0015 0.0034 0.0520 0.0073 -0.1170 -0.0005 0.0945 14 FE 2pz 0.1768 -0.0015 0.3585 0.0029 -0.0066 -0.1599 -0.0218 0.1218 0.0015 -0.1505 15 FE 2pz -0.1097 0.0047 0.1206 -0.0017 0.0215 2.2004 0.2601 0.1079 -0.0152 -1.2674 16 FE 2pz 0.1672 -0.0035 0.0241 0.0136 -0.0029 -1.6157 -0.1847 1.0079 0.0065 0.5643 17 FE 3d0 0.0006 -0.0001 0.1562 0.0056 0.0001 0.1626 0.0193 0.0639 -0.0009 -0.0290 18 FE 3d0 0.0058 -0.0025 -0.5269 -0.0122 -0.0003 -0.5819 -0.0664 -0.2118 0.0019 0.1641 19 FE 3d0 -0.2096 0.0114 0.7309 -0.0081 -0.0138 1.1844 0.1175 -0.6410 0.0031 -0.2783 20 FE 3d1+ -0.0043 0.0247 -0.0075 0.3295 0.0361 0.0014 -0.0244 -0.0029 -0.0685 0.0020 21 FE 3d1+ 0.0195 0.0635 0.0385 -1.5364 -0.3446 -0.0275 0.2844 0.0125 0.5019 -0.0079 22 FE 3d1+ -0.0032 0.5573 -0.0403 0.7457 -0.9524 -0.1564 0.8530 -0.0185 -1.1549 0.0614 23 FE 3d2+ 0.0007 -0.1004 0.0048 -0.0821 0.0069 -0.0228 0.1450 -0.0026 0.0383 0.0033 24 FE 3d2+ -0.0074 0.2293 -0.0178 0.5624 0.0866 0.1041 -0.6660 0.0085 -0.2568 -0.0162 25 FE 3d2+ -0.0066 -0.6821 0.0028 -0.4256 0.7438 -0.2808 1.6804 -0.0193 0.5076 0.0595 26 FE 4f0 -0.1709 -0.0082 -0.0204 -0.0025 0.0012 -0.1747 -0.0207 -0.0218 0.0027 0.0276 27 FE 4f1+ 0.1997 -0.3375 -0.0021 0.2055 0.1213 0.0127 -0.1150 -0.0003 -0.0218 0.0005 28 FE 4f2+ 0.1673 0.2245 0.0064 -0.2675 -0.1926 -0.0010 0.0100 0.0003 -0.0176 0.0023 29 FE 4f3+ 1.3342 -0.0117 0.0747 0.0055 -0.0015 -0.0725 -0.0091 -0.0980 -0.0015 -0.0313 30 H1 1s 0.0383 0.6911 0.6005 -0.4410 0.4988 0.0720 -0.1152 -0.1911 0.0439 0.1349 31 H1 1s 0.0190 0.4179 0.0068 0.0819 -1.3084 0.5164 0.7778 0.4911 1.0021 -1.5261 32 H2 1s 0.0340 -0.6770 1.1899 0.4910 -0.4921 0.1318 0.1525 -0.3756 -0.0505 0.2511 33 H2 1s -0.0270 -0.4185 0.0229 -0.0957 1.3148 1.1950 -0.6080 0.9414 -1.0126 -2.9823 34 O1 1s 0.0442 -0.2757 -0.3263 -0.8558 -0.3922 0.4043 0.1757 0.0843 -0.6628 0.4574 35 O1 1s 0.1103 -0.4168 -0.5357 -1.4366 -0.8172 0.7620 0.2364 0.1832 -1.5815 0.9541 36 O1 2px 0.0322 0.2752 0.1428 -0.2031 -0.3165 0.1357 0.1925 0.2085 0.2592 -0.2286 37 O1 2px -0.1398 -0.8882 -0.4993 1.0458 0.9449 -0.7141 -0.7825 -0.6113 -0.8407 0.8935 38 O1 2px 0.0384 -0.2162 0.0104 0.3106 -0.2780 -0.6999 -0.6258 0.8535 -0.4307 1.1058 39 O23 1s 0.0914 0.2627 -0.7247 0.8279 0.4088 0.8942 -0.0090 0.1745 0.6579 0.8708 40 O23 1s 0.2505 0.3905 -1.1816 1.3961 0.8549 1.6726 0.0839 0.3900 1.5705 1.7973 41 O23 2px -0.0179 0.1702 -0.1388 -0.0603 -0.2963 -0.1167 -0.3388 -0.2116 0.3031 0.2305 42 O23 2px 0.0914 -0.5104 0.4745 0.3309 0.6717 0.6988 0.8936 0.6164 -0.9255 -0.8968 43 O23 2px -0.0927 -0.5691 -0.0235 -0.3472 -0.7487 0.6498 0.1156 -0.9159 0.0521 -0.9924 44 O23 2py -0.0339 0.2170 -0.2397 -0.2109 -0.2003 -0.3112 0.3570 -0.3511 0.1280 0.3928 45 O23 2py 0.1621 -0.7279 0.8179 1.0586 0.7371 1.5295 -1.0939 1.0305 -0.4586 -1.5526 46 O23 2py -0.1072 0.0823 -0.0388 0.5375 0.1196 1.4270 -0.4959 -1.4747 -0.5547 -1.9167 47 N1 1s -0.0120 -0.0556 -0.0258 -0.0302 -0.0026 0.0030 0.0236 -0.0570 0.0088 -0.1018 48 N1 2px 0.0000 0.1376 0.0648 0.1268 0.2949 -0.2724 0.2086 -0.1168 0.7380 -0.1344 49 N1 2px -0.1142 -0.0322 0.1236 -0.3417 0.1151 0.0230 -0.4242 0.0690 0.9265 0.0074 50 N1 2py -0.0067 0.1404 0.1213 0.0403 -0.2739 -0.3504 -0.5162 -0.1719 -0.3295 -0.2397 51 N1 2py -0.2204 -0.1283 0.1800 0.2068 0.2337 -0.1337 0.2801 0.1346 -0.0597 0.0668 52 N1 2pz -0.0086 0.1652 0.0710 0.0268 -0.1124 0.5154 0.3875 0.1707 -0.3544 0.2561 53 N1 2pz -0.0693 -0.0529 -0.3279 -0.0387 0.2072 0.0872 0.0897 0.3484 0.1563 0.4569 54 N2 1s -0.0042 0.0556 -0.0153 0.0287 0.0013 0.0053 -0.0238 -0.0284 -0.0099 -0.0506 55 N2 2px 0.0121 0.1871 -0.0745 0.0886 -0.0863 0.2704 -0.2534 0.1055 0.0823 0.1478 56 N2 2px 0.1158 -0.1430 -0.1092 0.0064 0.2687 0.0322 0.0572 -0.0747 0.4076 -0.0156 57 N2 2pz -0.0132 -0.1623 0.0401 -0.0265 0.1174 0.3106 -0.2823 0.0868 0.3516 0.1425 58 N2 2pz -0.0434 0.0531 -0.1678 0.0349 -0.1990 0.0469 -0.0610 0.1781 -0.1575 0.2516 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.0038 -0.0134 -0.2028 0.0124 -0.0819 0.0152 -0.0002 -0.0002 0.0292 -0.0006 2 FE 1s 0.0239 -0.0816 -1.3145 0.0819 -0.5937 -0.1332 -0.0020 -0.0003 -0.0760 0.0013 3 FE 1s -0.0456 0.1351 2.2823 -0.1471 0.9957 0.1622 0.0034 0.0008 0.1196 -0.0025 4 FE 1s 0.0543 -0.3170 -2.8053 0.1913 0.1543 0.6788 0.0062 0.0164 0.9827 -0.0078 5 FE 1s 0.0232 0.0563 -0.3011 0.0447 0.0560 2.0342 -0.0084 -0.0040 1.9192 -0.0354 6 FE 1s -0.0039 0.0055 0.0283 -0.0027 -0.0952 -0.9214 0.0049 0.0034 -0.6136 0.0115 7 FE 2px -0.0045 -0.0047 -0.0017 -0.0181 0.0010 -0.0012 -0.0086 -0.0739 -0.0006 -0.0592 8 FE 2px 0.1790 -0.1457 0.0190 0.1380 -0.0016 0.0003 0.0168 0.0193 -0.0005 -0.0086 9 FE 2px -0.3220 0.3501 -0.0408 -0.3028 0.0042 -0.0019 -0.0400 -0.1108 0.0003 -0.0617 10 FE 2px 0.4480 -1.2677 0.0655 0.4393 -0.0013 0.0087 0.5146 0.3985 -0.0105 -0.4105 11 FE 2px 0.6284 -1.0303 -0.0391 -0.7304 0.0767 -0.0076 -0.7858 0.3315 -0.0021 0.3418 12 FE 2pz -0.0001 0.0000 -0.0061 0.0009 0.0038 0.1333 -0.0010 -0.0010 0.1329 -0.0028 13 FE 2pz -0.0018 0.0035 0.2152 -0.0178 0.0463 -0.0971 0.0008 0.0008 0.0111 -0.0003 14 FE 2pz 0.0092 -0.0173 -0.6478 0.0510 -0.1892 0.3424 -0.0030 -0.0027 0.1236 -0.0023 15 FE 2pz -0.0744 0.1679 3.0922 -0.2451 0.3121 -1.9995 0.0086 0.0058 -1.2018 0.0186 16 FE 2pz -0.0061 -0.0139 0.5994 -0.0352 0.9486 2.5371 -0.0124 -0.0162 1.0348 -0.0209 17 FE 3d0 -0.0011 0.0020 -0.0410 -0.0004 -0.1162 0.0169 -0.0006 -0.0004 0.0166 -0.0005 18 FE 3d0 0.0002 -0.0013 0.2280 0.0049 0.6588 -0.1098 0.0045 0.0036 -0.0592 0.0023 19 FE 3d0 0.0788 -0.1212 -2.0861 -0.0304 -4.7543 1.1378 -0.0350 -0.0379 -0.0794 -0.0106 20 FE 3d1+ -0.1001 0.0658 0.0002 0.0321 -0.0044 0.0005 -0.0370 0.0179 0.0002 -0.0051 21 FE 3d1+ 0.4703 -0.2478 0.0064 -0.0799 0.0180 -0.0028 0.1967 -0.1330 -0.0003 0.0603 22 FE 3d1+ -0.0913 2.3996 -0.0100 0.4951 -0.0865 0.0149 0.0623 0.6407 -0.0036 -0.1116 23 FE 3d2+ -0.0327 0.1434 0.0072 0.1104 -0.0084 0.0002 0.0080 -0.0395 0.0007 -0.0016 24 FE 3d2+ 0.0250 -0.6624 -0.0446 -0.6130 0.0441 -0.0012 -0.0590 0.2095 -0.0047 -0.0439 25 FE 3d2+ 0.5263 2.1872 0.2919 3.5693 -0.2311 0.0259 0.4183 0.0312 0.0289 1.2708 26 FE 4f0 0.0036 -0.0087 -0.1387 0.0121 0.0072 0.0272 -0.0001 -0.0013 0.0101 0.0004 27 FE 4f1+ -0.0191 -0.0196 0.0028 0.0246 -0.0010 0.0005 0.0289 0.0167 -0.0001 0.0004 28 FE 4f2+ -0.0060 0.0776 -0.0029 -0.0226 -0.0003 0.0005 0.0196 0.0158 -0.0005 -0.0129 29 FE 4f3+ 0.0046 -0.0053 -0.1529 0.0118 -0.0532 0.0104 -0.0003 0.0000 -0.0053 0.0001 30 H1 1s -0.0185 0.1188 0.3072 0.3533 0.3071 0.0094 0.3380 -0.2203 0.1432 -0.3700 31 H1 1s 0.5578 -0.4728 0.2994 -0.2553 0.0468 -0.6523 -1.4201 0.9177 -0.7792 2.1136 32 H2 1s 0.0017 -0.0827 0.5176 -0.3806 0.6753 0.0159 -0.3302 0.2297 0.2945 0.3644 33 H2 1s -0.6388 0.6744 0.5972 0.2255 -0.0204 -1.3000 1.4151 -0.9329 -1.6149 -2.0785 34 O1 1s -0.1440 0.5886 0.7425 -0.7469 -0.1170 0.0994 0.0170 -0.0160 -0.0127 -0.2476 35 O1 1s -0.4496 1.4548 1.7116 -1.7058 0.0024 0.2264 0.2409 -0.1515 0.0723 -1.0059 36 O1 2px 0.1168 0.0169 0.2581 0.0811 0.1172 -0.0497 0.0372 -0.0087 -0.0102 0.0168 37 O1 2px -0.4251 -0.2512 -1.4398 -0.2704 -0.6968 0.3351 -0.0601 0.0086 0.1300 -0.2333 38 O1 2px -0.5317 0.3708 -0.3167 -0.2128 -0.3910 0.9789 1.7314 -0.9433 0.7734 -2.5246 39 O23 1s 0.1160 -0.5502 1.7127 0.4911 -0.2956 0.2059 -0.0216 0.0101 -0.0125 0.2456 40 O23 1s 0.3772 -1.3501 3.9608 1.1557 -0.1226 0.4697 -0.2451 0.1447 0.1897 0.9975 41 O23 2px -0.2904 -0.1238 -0.2248 0.2165 -0.1284 0.0500 -0.0337 -0.0147 0.0114 0.0321 42 O23 2px 0.7552 0.5772 1.3405 -0.5852 0.7247 -0.3340 0.2119 0.1109 -0.1381 -0.1838 43 O23 2px -1.7051 2.6363 0.4702 2.7614 0.1525 -0.9617 1.0880 -0.9376 -0.7867 -0.8600 44 O23 2py 0.3391 0.0208 -0.4235 0.0165 -0.2038 0.0857 0.0608 -0.0028 0.0169 0.0005 45 O23 2py -1.0943 -0.2863 2.4076 -0.2583 1.2286 -0.5807 -0.1789 -0.0446 -0.2286 -0.1562 46 O23 2py 0.3328 -0.8996 0.3343 -1.8145 0.7679 -1.7059 1.3874 -0.5401 -1.4234 -2.3712 47 N1 1s -0.0047 0.0103 -0.0465 -0.0694 0.0663 1.0973 0.5273 -0.8526 -1.0046 0.7040 48 N1 2px -0.5237 0.5333 0.1613 -0.8554 -0.1724 0.0822 0.4792 0.5527 -0.0088 0.1693 49 N1 2px -0.6291 -0.6905 -0.2607 -1.3411 -0.6198 -0.1135 -0.7007 -0.9736 -0.1579 -0.4039 50 N1 2py 0.6050 0.0109 0.4741 0.1211 -0.3233 0.1057 -0.5278 -0.6348 -0.0035 -0.0174 51 N1 2py 0.8146 0.8291 -0.1492 1.2451 -1.3018 -0.1234 1.0301 0.8492 -0.2760 0.2621 52 N1 2pz -0.3899 -0.3632 -0.5156 0.2191 0.6154 0.2452 0.4561 0.1965 -0.4847 0.1228 53 N1 2pz -0.4435 -0.6350 -0.0702 0.2651 1.5966 -1.3355 -0.4893 -0.4660 0.4945 -0.2047 54 N2 1s 0.0066 -0.0083 -0.0125 0.0774 0.0284 0.5545 -0.5457 0.8172 -0.5289 -0.6842 55 N2 2px 0.2492 0.2785 -0.2863 -0.2143 0.2028 -0.0731 -0.2156 -0.2721 0.0140 0.0685 56 N2 2px 0.3625 0.4289 0.1842 0.4716 0.6719 0.0926 0.5536 0.2626 0.1475 0.0236 57 N2 2pz 0.3714 0.3769 -0.2830 -0.0888 0.3192 0.1141 -0.4611 -0.2120 -0.2353 -0.1152 58 N2 2pz 0.4062 0.6707 -0.0757 -0.1294 0.7970 -0.6556 0.5228 0.5183 0.2321 0.2087 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0394 -0.0008 -0.0805 -0.0001 -0.0105 0.0042 2.4247 -0.1398 2 FE 1s 0.1306 -0.0005 0.0268 0.0015 -0.0619 0.0030 2.4856 -0.1636 3 FE 1s -0.3299 0.0006 -0.1460 -0.0028 0.1004 -0.0002 -1.5540 0.1360 4 FE 1s 2.3225 0.0043 1.9043 0.0065 -0.1823 0.0004 1.3374 -0.3349 5 FE 1s -0.9826 -0.0077 0.7392 0.0153 -0.4873 -0.0114 -0.5633 -1.8809 6 FE 1s 0.2198 0.0028 -0.2597 -0.0059 0.1706 0.0085 0.1488 1.9263 7 FE 2px -0.0004 -0.1103 0.0006 1.7271 0.0511 0.3309 -0.0004 -0.0007 8 FE 2px -0.0003 -0.0228 0.0001 1.1765 0.0349 0.2397 -0.0003 -0.0006 9 FE 2px 0.0005 -0.1000 0.0006 -0.6807 -0.0204 -0.1595 0.0003 0.0005 10 FE 2px -0.0018 0.5825 -0.0049 -0.0022 -0.0043 1.4577 -0.0033 -0.0058 11 FE 2px -0.0026 0.2850 0.0001 0.7918 0.0386 -3.7367 0.0078 0.0141 12 FE 2pz -0.0161 -0.0021 0.0394 -0.0534 1.7567 0.0062 -0.0123 0.0052 13 FE 2pz -0.0315 -0.0007 0.0089 -0.0372 1.2229 0.0047 -0.0287 0.0026 14 FE 2pz 0.0837 -0.0012 0.0262 0.0229 -0.7547 -0.0035 0.0681 -0.0004 15 FE 2pz -0.7760 0.0096 -0.4938 -0.0187 0.6164 0.0028 -0.3113 -0.1558 16 FE 2pz -2.1938 -0.0157 -1.1941 0.0097 -0.3490 0.0013 -0.1758 0.2398 17 FE 3d0 0.0039 -0.0001 0.0088 -0.0001 0.0018 -0.0002 -0.0009 0.0005 18 FE 3d0 0.0286 0.0004 -0.1216 -0.0011 0.0341 0.0017 -0.0229 0.0173 19 FE 3d0 -1.6173 0.0098 2.2704 0.0098 -0.3360 -0.0114 0.2445 -0.3678 20 FE 3d1+ -0.0001 0.0034 0.0000 -0.0043 -0.0002 -0.0076 0.0000 0.0001 21 FE 3d1+ 0.0003 -0.0416 0.0006 0.0493 0.0017 0.0225 -0.0001 -0.0004 22 FE 3d1+ 0.0005 -0.1467 0.0014 -0.1182 -0.0061 0.4284 -0.0004 -0.0006 23 FE 3d2+ 0.0001 0.0021 0.0001 0.0005 -0.0001 -0.0004 0.0000 0.0000 24 FE 3d2+ -0.0007 -0.0296 0.0000 -0.0260 -0.0004 0.0122 -0.0002 -0.0004 25 FE 3d2+ -0.0004 1.0729 -0.0072 0.4381 0.0161 -0.9818 0.0028 0.0053 26 FE 4f0 0.0011 -0.0008 0.0000 -0.0005 -0.0037 0.0003 0.0085 0.0029 27 FE 4f1+ -0.0005 -0.0044 0.0003 -0.0047 -0.0007 0.0028 0.0000 0.0000 28 FE 4f2+ 0.0010 -0.0035 -0.0002 0.0022 -0.0001 -0.0070 0.0000 0.0000 29 FE 4f3+ -0.0124 0.0007 -0.0010 0.0005 -0.0047 -0.0007 0.0064 0.0025 30 H1 1s 0.1447 0.1380 0.1934 0.0182 -0.0158 0.0344 -0.0040 -0.0023 31 H1 1s -0.6916 -0.6471 -1.3600 0.2842 0.1750 -0.8481 -0.1353 0.0985 32 H2 1s 0.2861 -0.1347 0.3914 -0.0165 -0.0323 -0.0333 -0.0078 -0.0044 33 H2 1s -1.3659 0.6346 -2.7439 -0.3003 0.3123 0.8512 -0.2767 0.1879 34 O1 1s -0.1726 -0.1964 0.1516 -0.0714 -0.0006 0.1299 -0.0488 0.0319 35 O1 1s -0.3142 -0.5186 0.5436 -0.2996 0.0271 0.4814 -0.1390 0.0674 36 O1 2px -0.0199 -0.0077 -0.0156 0.0336 -0.0024 -0.0038 -0.0156 -0.0042 37 O1 2px 0.1694 0.1177 0.2392 -0.1232 -0.0717 0.1012 0.1544 0.0096 38 O1 2px 0.3373 0.3123 1.5115 -0.7118 -0.2621 2.7447 0.1672 -0.3276 39 O23 1s -0.3482 0.2013 0.2985 0.0714 0.0073 -0.1301 -0.0969 0.0652 40 O23 1s -0.6383 0.5329 1.0770 0.2967 0.0888 -0.4802 -0.2751 0.1403 41 O23 2px 0.0200 0.0141 0.0156 0.0090 0.0035 0.0397 0.0155 0.0041 42 O23 2px -0.1694 -0.0360 -0.2401 -0.0192 0.0680 -0.2424 -0.1541 -0.0091 43 O23 2px -0.3231 0.9048 -1.5287 -0.6424 0.1976 2.8702 -0.1791 0.3074 44 O23 2py 0.0343 -0.0179 0.0275 0.0331 0.0072 -0.0275 0.0270 0.0073 45 O23 2py -0.2925 0.1604 -0.4187 -0.1379 0.1119 0.2607 -0.2683 -0.0182 46 O23 2py -0.5698 -0.1757 -2.6309 -0.4767 0.3783 1.5225 -0.3044 0.5418 47 N1 1s 0.6700 0.0858 0.0581 0.0149 -0.0365 -0.1554 0.0235 0.1589 48 N1 2px 0.2478 0.9084 -0.1233 0.1165 0.0184 -0.1603 0.0061 0.0448 49 N1 2px -0.5818 -2.2585 0.5056 -0.5259 -0.0230 1.1405 0.0596 -0.2889 50 N1 2py 0.4324 -0.1217 -0.2025 -0.0341 0.0208 0.0487 0.0099 0.0770 51 N1 2py -1.0129 0.5062 0.8458 0.1596 0.0043 -0.0165 0.1080 -0.4922 52 N1 2pz -0.7141 -0.4181 0.3410 0.0200 0.0088 -0.1205 0.0092 0.0438 53 N1 2pz 2.6477 0.8777 -1.2854 -0.1011 0.1630 0.6978 0.0462 -0.1966 54 N2 1s 0.3345 -0.0834 0.0305 -0.0134 -0.0198 0.1572 0.0115 0.0791 55 N2 2px -0.2471 0.3531 0.1148 0.0298 -0.0119 -0.0384 -0.0058 -0.0443 56 N2 2px 0.5803 -0.7046 -0.4850 -0.1245 -0.0055 0.5620 -0.0633 0.2821 57 N2 2pz -0.3547 0.4259 0.1660 -0.0212 0.0029 0.1228 0.0042 0.0216 58 N2 2pz 1.3192 -0.8922 -0.6323 0.0956 0.0893 -0.6965 0.0254 -0.0950 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9912 1.9890 1.9852 1.9785 1.9774 1.9744 1.0167 0.9643 0.0202 0.0178 1 FE 2py 0.0569 -0.1110 -0.0953 0.0149 -0.0029 0.0237 0.0010 0.0024 -0.0269 0.0042 2 FE 2py 0.3727 -0.7337 -0.6382 0.1014 -0.0197 0.1623 0.0073 0.0173 -0.2195 0.0361 3 FE 2py 0.2054 -0.3608 -0.3621 0.0337 -0.0072 0.0714 -0.0106 -0.0066 0.0777 0.0048 4 FE 2py 0.0680 -0.0544 0.1088 -0.0240 0.0051 -0.0584 0.0160 -0.0073 0.3245 -0.1262 5 FE 2py 0.0349 -0.1607 0.2537 0.0592 -0.0077 -0.0053 0.0524 0.0464 -0.0830 0.0026 6 FE 3d2- -0.0141 -0.0358 0.0387 -0.0595 0.0062 0.0638 -1.2143 0.3736 -0.1780 -0.0147 7 FE 3d2- -0.0073 -0.0411 0.0498 -0.0459 0.0052 0.0358 -0.3177 0.1034 0.1769 -0.0174 8 FE 3d2- 0.0162 -0.1175 0.1882 0.0432 -0.0074 0.0474 0.0906 0.0670 -0.0425 0.0638 9 FE 3d1- -0.0342 -0.0497 0.0636 0.0720 -0.0125 0.1083 -0.3955 -1.2115 0.1478 0.0740 10 FE 3d1- -0.0227 -0.0633 0.0824 0.0563 -0.0090 0.0536 -0.0957 -0.3113 -0.1031 -0.1328 11 FE 3d1- 0.0226 -0.1037 0.1670 0.0530 -0.0078 0.0261 0.0599 0.0693 -0.1570 0.0530 12 FE 4f3- -0.0003 0.0004 0.0010 -0.0004 -0.0035 -0.0002 0.0001 0.0001 -0.0007 0.0001 13 FE 4f2- 0.0020 -0.0003 0.0007 0.0032 -0.0004 -0.0032 -0.0011 -0.0002 -0.0104 -0.0018 14 FE 4f1- 0.0006 0.0016 0.0015 -0.0013 0.0003 -0.0034 -0.0004 -0.0001 0.0031 0.0008 15 H2 1s -0.1182 -0.1127 -0.0004 -0.0343 0.0138 -0.3407 -0.0343 -0.0467 0.0281 -0.5845 16 H2 1s -0.0274 0.0763 -0.1563 -0.0329 0.0083 -0.1463 -0.0694 -0.0670 0.0929 -0.6938 17 O1 2py 0.0353 -0.0264 0.0223 -0.5075 -0.2932 0.0643 0.0468 -0.0622 -0.6656 -0.1360 18 O1 2py 0.0255 -0.0141 0.0031 -0.4247 -0.2481 0.0575 0.0403 -0.0607 0.4022 0.1041 19 O1 2py -0.0172 0.0945 -0.1540 -0.1156 -0.0711 0.0070 -0.0380 -0.0433 0.1946 0.0466 20 O23 1s 0.5610 0.2786 0.0547 0.0421 -0.0035 -0.0743 -0.0813 -0.0690 -0.2032 -0.3870 21 O23 1s -0.6823 -0.2446 -0.1877 -0.1205 0.0117 0.1601 0.1269 0.0922 0.1120 0.2499 22 O23 2px -0.0416 0.0697 -0.0249 0.3469 -0.6787 0.2670 0.0049 0.1046 0.7495 -0.4503 23 O23 2px -0.0519 0.0616 -0.0415 0.2837 -0.5715 0.2175 0.0143 0.1054 -0.3945 0.0403 24 O23 2px 0.0044 -0.0065 0.0289 0.0597 -0.1588 0.0390 0.0300 0.0358 -0.1823 -0.0212 25 O23 2py -0.0015 0.0657 -0.0009 -0.1260 0.3602 0.6485 0.1018 0.0571 -0.0260 -1.0489 26 O23 2py -0.0385 0.0765 -0.0674 -0.1150 0.3053 0.5397 0.1054 0.0615 0.1154 0.2747 27 O23 2py -0.0272 0.1774 -0.2586 -0.0579 0.0916 0.0959 -0.0239 -0.0243 0.0675 0.0562 28 N1 1s 0.0227 -0.1036 0.1604 0.0297 -0.0044 0.0143 0.0213 0.0238 -0.0461 -0.0062 29 N1 2px -0.0588 0.2588 -0.4117 -0.0753 0.0062 -0.0344 -0.0718 -0.0632 0.1040 0.0069 30 N1 2px -0.0572 0.2687 -0.4257 -0.0675 0.0131 -0.0449 -0.1035 -0.1013 0.0629 -0.0574 31 N1 2py -0.0993 0.4422 -0.7025 -0.1231 0.0209 -0.0607 -0.1153 -0.1182 0.1678 0.0049 32 N1 2py -0.1349 0.5410 -0.8661 -0.1452 0.0196 -0.0621 -0.1994 -0.1879 0.1278 -0.0671 33 N1 2pz -0.0845 0.3687 -0.5856 -0.0920 0.0137 -0.0505 -0.0937 -0.1000 0.1037 -0.0008 34 N1 2pz -0.0922 0.4016 -0.6405 -0.1340 0.0193 -0.0491 -0.1527 -0.1428 0.1981 -0.0553 35 N2 2py 0.0012 -0.0029 0.0050 0.0025 -0.0031 -0.0008 0.0045 -0.0044 -0.0060 -0.0035 36 N2 2py -0.0180 0.0382 -0.0649 -0.0135 0.0031 0.0079 -0.0102 -0.0062 0.0094 0.0163 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0130 0.0097 0.0075 0.0056 0.0036 0.0026 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0001 0.0702 -0.0423 0.0528 0.0205 -0.1276 0.0087 0.0025 0.0008 0.0491 2 FE 2py -0.0009 0.6180 -0.3818 0.5036 0.2071 -1.4076 0.0897 0.0231 0.0065 0.6801 3 FE 2py 0.0003 -0.3867 0.3100 -0.4480 -0.2108 1.7391 -0.1105 -0.0496 -0.0139 -0.9777 4 FE 2py 0.0007 -0.8379 0.4933 -0.4848 0.5430 -0.5902 -0.4628 0.4408 0.0130 0.6092 5 FE 2py 0.0002 -0.1274 -0.2061 0.0191 -0.3714 -0.0667 0.0623 0.0204 0.0095 0.1001 6 FE 3d2- -0.0003 -0.3821 -0.0207 0.6724 0.0983 0.1786 0.0214 -0.0154 0.0038 0.1019 7 FE 3d2- 0.0006 0.5949 0.1851 -1.4745 -0.0562 -0.5581 0.0304 -0.0005 -0.0052 -0.2365 8 FE 3d2- -0.0001 0.2221 -0.2678 0.0862 0.0034 0.3396 0.1131 -0.0892 0.0200 0.6865 9 FE 3d1- 0.0010 -0.1413 -0.7321 -0.1019 -0.0185 0.1071 -0.0700 0.0325 -0.0023 0.0267 10 FE 3d1- -0.0010 0.2538 1.4995 0.0236 0.3310 -0.4291 0.3325 -0.1800 0.0126 0.0544 11 FE 3d1- -0.0008 0.0515 -0.0474 0.1092 -0.0964 0.3385 0.2139 -0.1611 0.0205 0.5513 12 FE 4f3- -0.0204 0.0031 -0.0022 0.0037 0.0001 -0.0199 -0.1546 -0.1991 1.3893 -0.0339 13 FE 4f2- -0.0002 -0.0150 0.0015 -0.0248 0.0147 -0.0757 0.2691 -1.3147 -0.1663 -0.2366 14 FE 4f1- 0.0004 0.0000 -0.0322 -0.0121 0.0235 -0.0447 1.2792 0.3633 0.1844 -0.3523 15 H2 1s -0.0008 0.1277 0.0484 0.2186 -0.0561 -0.3470 -0.3686 0.1829 -0.0507 -1.1812 16 H2 1s -0.0011 0.1180 0.0352 0.1404 0.0358 -0.3011 -0.5052 0.1713 -0.0532 -0.7121 17 O1 2py 0.5373 -0.1908 -0.0407 -0.2564 -0.0170 -0.0906 -0.0236 0.0154 0.0054 0.0225 18 O1 2py -0.5073 0.2158 0.1125 0.4647 0.0290 0.2146 0.0845 -0.0525 0.0022 -0.0463 19 O1 2py -0.3253 0.1597 0.1519 0.1775 0.1208 0.0007 0.0238 -0.0820 -0.0790 -0.3115 20 O23 1s -0.0020 1.0359 0.1755 0.2069 -0.5402 1.1570 -0.1298 0.1719 0.0283 0.4710 21 O23 1s 0.0002 0.1312 -0.0796 0.1739 -0.4806 1.1690 -0.3338 0.4251 0.0424 0.7121 22 O23 2px 0.9344 -0.0062 -0.1103 0.2001 0.0753 0.0646 0.1420 -0.0820 0.0215 0.2149 23 O23 2px -0.8815 -0.0963 -0.1720 -0.2097 -0.1744 -0.1749 -0.5361 0.2915 -0.0446 -0.7166 24 O23 2px -0.5634 0.0278 -0.1167 -0.0548 0.0041 0.1006 -0.1117 0.0715 -0.1096 0.0891 25 O23 2py -0.5388 -0.3946 -0.2746 -0.1674 0.0956 -0.0689 0.2040 -0.1049 0.0131 0.4177 26 O23 2py 0.5075 0.2671 -0.0715 0.5672 -0.2429 0.1266 -0.7622 0.3958 -0.0653 -1.3329 27 O23 2py 0.3248 0.3720 0.1037 0.2618 0.2487 0.1699 -0.1859 -0.0877 0.0244 -0.4804 28 N1 1s -0.0001 0.0743 -0.0663 -0.0037 0.3477 0.0629 -0.0243 0.0104 -0.0034 -0.0971 29 N1 2px -0.0181 -0.0916 0.1608 -0.0945 -0.5531 -0.1622 0.0449 -0.0224 0.0059 0.1387 30 N1 2px 0.0106 -0.0687 0.4345 -0.3014 0.9753 -0.0289 -0.1222 0.0382 0.0525 -0.1398 31 N1 2py 0.0112 -0.2173 0.3382 -0.0794 -0.9641 -0.3032 0.0797 -0.0189 0.0093 0.2956 32 N1 2py -0.0067 0.1796 0.6541 -0.4782 1.7402 0.0866 -0.1055 0.0581 -0.0404 -0.1991 33 N1 2pz 0.0004 -0.1770 0.2882 -0.0517 -0.7678 -0.2091 0.0996 -0.0295 0.0123 0.2819 34 N1 2pz 0.0003 0.0771 0.5108 -0.4363 1.4107 -0.0492 -0.0817 0.1207 0.0055 -0.0923 35 N2 2py -0.0106 -0.0293 0.0300 0.0418 -0.0032 -0.0112 0.0007 0.0094 0.0029 0.0276 36 N2 2py 0.0064 0.1498 -0.0490 0.0216 0.0272 0.0673 0.0410 -0.0173 0.0402 0.0184 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0035 -0.0007 0.0004 -0.0007 0.0060 0.0001 0.0044 -0.0048 0.0179 -0.0079 2 FE 2py 0.1231 -0.0861 0.0568 -0.0148 0.1430 0.0025 -0.1747 -0.1475 -0.1406 0.0167 3 FE 2py -0.2299 0.2055 -0.0464 0.0308 -0.2941 -0.0061 0.3122 0.3527 0.3087 -0.0396 4 FE 2py 2.1082 -1.4987 -0.7276 -0.0057 0.0739 0.0233 -0.4238 -1.2642 -0.4643 0.5063 5 FE 2py -0.1329 -0.1446 0.1281 0.0102 -0.0555 0.0145 -0.6077 -1.0600 0.7295 -0.7766 6 FE 3d2- 0.0840 0.0087 -0.1451 0.0045 -0.0370 0.0019 -0.0281 -0.1409 0.1069 -0.0084 7 FE 3d2- -0.5707 0.0755 0.6744 -0.0292 0.2546 -0.0093 0.0101 0.6560 -0.6020 0.0597 8 FE 3d2- 0.4149 0.7523 -1.7417 0.0538 -0.5261 0.0302 0.5625 -2.1834 3.5593 -0.4300 9 FE 3d1- 0.3336 -0.0273 -0.0209 0.0068 -0.0659 -0.0006 0.0941 0.0640 -0.0302 -0.0350 10 FE 3d1- -1.5577 0.3083 0.2710 -0.0530 0.4928 0.0023 -0.4497 -0.2476 0.0757 0.1900 11 FE 3d1- 0.7587 0.9687 0.9418 0.1256 -1.1297 -0.0419 0.0251 2.3799 -0.4674 0.0638 12 FE 4f3- 0.0039 -0.0020 -0.0004 0.0088 0.0015 -0.0610 0.0004 -0.0024 -0.0006 -0.0005 13 FE 4f2- 0.2711 -0.1887 -0.0132 -0.0020 0.0168 0.0025 -0.0035 -0.0759 -0.0245 -0.0193 14 FE 4f1- 0.2132 -0.1182 -0.1128 0.0030 -0.0226 -0.0001 0.0197 -0.0180 -0.0267 0.0282 15 H2 1s 0.7816 0.8640 0.2241 0.0072 -0.0719 0.0000 -0.0330 -0.2066 0.6372 -0.5682 16 H2 1s -0.1200 -2.2557 -1.2370 0.1930 -1.7643 -0.0078 1.0157 1.0040 -0.4477 2.3999 17 O1 2py 0.0305 0.0949 -0.2748 0.1604 0.1293 -0.1735 0.2470 -0.0619 -0.1051 -0.0343 18 O1 2py -0.1401 -0.1352 0.7732 -0.3858 -0.3641 0.4680 -0.7075 0.3529 0.2247 0.1575 19 O1 2py -0.3218 0.4137 0.2628 0.7901 0.2727 -1.2749 0.9314 1.5926 -1.8995 0.1414 20 O23 1s 1.4616 -0.6743 -0.2394 -0.1259 1.1509 0.0192 -0.2129 -0.9942 -1.1626 -0.0244 21 O23 1s 2.4538 -1.4148 -0.3022 -0.2997 2.7437 0.0466 -0.6845 -2.4582 -2.6731 -0.3941 22 O23 2px -0.2104 0.1878 0.3925 0.2866 0.1647 -0.3046 -0.3187 0.0387 0.0095 0.0619 23 O23 2px 1.0546 -0.6862 -1.2763 -0.6859 -0.5434 0.8338 1.0089 -0.4036 0.1065 -0.1867 24 O23 2px 0.5319 -0.1252 -0.6689 1.4704 -0.3858 -2.1579 -0.3142 -1.0476 1.8141 1.3478 25 O23 2py -0.3040 0.5181 0.1256 -0.2231 0.4282 0.1751 -0.0698 -0.0377 -0.1930 0.0381 26 O23 2py 1.5464 -1.4668 -0.6514 0.5822 -1.3860 -0.4729 0.3626 -0.0456 0.6320 -0.0079 27 O23 2py 0.2813 0.6307 -0.6661 -0.7569 -0.6690 1.2333 1.2516 1.5093 -0.6515 2.6221 28 N1 1s -0.0539 -0.0007 0.0407 -0.0027 0.0171 -0.0005 0.0094 0.0157 0.1266 0.9586 29 N1 2px 0.0328 0.2780 -0.4625 0.8456 -0.2407 0.7061 -0.5983 0.0211 -0.1867 -0.5251 30 N1 2px 0.2018 -0.2391 0.3146 0.4690 -0.0015 0.7993 -0.8142 0.8651 -1.2805 1.0388 31 N1 2py 0.1649 0.0216 -0.2993 -0.5015 0.2987 -0.4229 -0.1730 0.5381 0.6130 -0.1243 32 N1 2py -0.1176 -0.4072 -0.0853 -0.3579 0.8150 -0.4772 -0.2798 0.3204 -0.1621 0.4952 33 N1 2pz 0.0470 0.1979 0.5556 0.0614 -0.5993 0.0159 0.6612 -0.6433 -0.2314 0.7998 34 N1 2pz -0.0716 -0.3603 0.0988 -0.0360 0.2650 0.0258 0.7526 -1.1158 -0.3189 -0.8975 35 N2 2py 0.0541 -0.2269 0.2506 0.4093 0.5130 0.4087 0.4341 0.2716 0.4723 0.3882 36 N2 2py -0.2318 0.0074 -0.3169 0.2077 0.4966 0.4816 0.5625 -0.5638 1.0295 -0.6439 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0735 -0.0024 0.0612 0.1083 1.7312 0.3138 2 FE 2py -0.0193 -0.0003 0.0093 0.0215 1.1795 0.2279 3 FE 2py 0.1102 -0.0024 0.0623 0.1006 -0.6826 -0.1528 4 FE 2py -0.4091 -0.0087 0.4068 -0.5793 0.0096 1.4644 5 FE 2py -0.3088 0.0040 -0.3394 -0.3009 0.7559 -3.7447 6 FE 3d2- -0.0369 0.0001 -0.0010 0.0024 -0.0007 0.0008 7 FE 3d2- 0.2008 0.0010 -0.0445 -0.0301 0.0268 -0.0152 8 FE 3d2- 0.0309 -0.0426 1.2705 1.0731 -0.4299 0.9950 9 FE 3d1- -0.0176 -0.0001 0.0050 -0.0038 -0.0045 -0.0063 10 FE 3d1- 0.1318 0.0015 -0.0576 0.0428 0.0503 0.0174 11 FE 3d1- -0.6481 0.0019 0.1016 0.1479 -0.1128 0.4262 12 FE 4f3- 0.0003 0.0376 0.0006 -0.0006 -0.0002 -0.0003 13 FE 4f2- 0.0161 -0.0002 -0.0126 -0.0042 -0.0017 0.0072 14 FE 4f1- -0.0161 0.0002 0.0001 0.0027 -0.0045 0.0038 15 H2 1s -0.3718 0.0227 -0.6468 0.2390 -0.0298 -0.0615 16 H2 1s 1.5232 -0.1251 3.6769 -1.1202 -0.4952 1.4969 17 O1 2py 0.0066 -0.0083 -0.0173 -0.0119 -0.0048 0.0284 18 O1 2py -0.0692 -0.0165 0.0500 0.0628 0.0286 -0.1989 19 O1 2py 0.3067 0.4063 -0.2460 -0.4967 -0.1739 0.9963 20 O23 1s -0.0160 0.0139 -0.4256 -0.3431 0.1201 -0.2226 21 O23 1s -0.2274 0.0568 -1.7391 -0.9055 0.5077 -0.8349 22 O23 2px 0.0023 -0.0151 0.0009 0.0170 0.0331 -0.0280 23 O23 2px 0.0476 -0.0328 0.1533 -0.1570 -0.1328 0.2639 24 O23 2px 0.5115 0.6093 2.4432 0.1625 -0.4540 1.5372 25 O23 2py 0.0173 0.0098 -0.0314 0.0056 0.0477 0.0076 26 O23 2py -0.0548 0.0035 0.3692 -0.1467 -0.1730 0.0608 27 O23 2py 1.4854 -0.5153 3.6572 -0.7064 -1.1343 4.6546 28 N1 1s 1.4489 0.0340 -1.1614 -0.1454 0.0208 -0.2711 29 N1 2px 0.6411 1.0047 0.0537 0.1192 -0.0326 0.0480 30 N1 2px -0.8744 -1.7588 -0.3213 -0.4964 0.1591 -0.0157 31 N1 2py 0.1803 -0.5813 -0.1682 -0.7715 0.0757 -0.1012 32 N1 2py -0.0272 1.0287 0.1429 1.6907 -0.3270 1.1199 33 N1 2pz -0.3584 0.0113 -0.1943 0.7304 0.0350 -0.2144 34 N1 2pz 0.8648 -0.0190 0.3465 -1.5283 -0.1603 1.2174 35 N2 2py -0.4561 0.5879 -0.0719 -0.4922 0.0667 -0.0944 36 N2 2py 0.7285 -1.0369 0.2454 1.2816 -0.3023 0.5779 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9968 1.9902 1.9897 1.9858 1.9852 1.9756 1.9721 1.5235 1.0454 0.9909 1 FE 1s -0.5923 -0.0689 0.0090 -0.1397 0.0028 -0.1038 0.0014 0.0037 0.0012 -0.0011 2 FE 1s -1.0464 -0.1279 0.0169 -0.2707 0.0055 -0.2075 0.0029 0.0048 0.0018 -0.0021 3 FE 1s -0.6840 -0.1048 0.0136 -0.2129 0.0040 -0.1785 0.0025 0.0302 0.0069 -0.0043 4 FE 1s -0.0343 -0.0920 0.0105 -0.1514 0.0079 0.5215 -0.0106 -0.1685 -0.0366 0.0245 5 FE 1s -0.0402 0.4298 -0.0502 0.7391 -0.0253 -0.9009 0.0179 0.0909 0.0196 -0.0145 6 FE 1s 0.0167 -0.0452 0.0061 -0.1150 0.0027 0.0122 -0.0006 -0.0113 -0.0023 0.0013 7 FE 2px 0.0000 -0.0147 -0.1299 -0.0029 -0.0863 -0.0003 -0.0291 0.0000 0.0012 0.0022 8 FE 2px 0.0000 -0.0974 -0.8579 -0.0196 -0.5786 -0.0022 -0.2002 0.0002 0.0085 0.0157 9 FE 2px 0.0000 -0.0507 -0.4439 -0.0105 -0.3211 -0.0007 -0.0779 0.0010 -0.0080 -0.0052 10 FE 2px 0.0000 -0.0026 -0.0241 -0.0008 0.0017 0.0039 0.2070 0.0019 -0.0552 -0.0753 11 FE 2px -0.0001 -0.0176 -0.1957 0.0063 0.3832 -0.0038 -0.0701 -0.0072 0.0712 0.0771 12 FE 2pz -0.0030 0.1377 -0.0142 -0.0738 0.0004 0.0231 -0.0005 0.0017 0.0002 -0.0001 13 FE 2pz -0.0194 0.9110 -0.0939 -0.4950 0.0028 0.1581 -0.0036 0.0118 0.0014 -0.0007 14 FE 2pz -0.0028 0.4567 -0.0463 -0.3185 0.0031 0.0941 -0.0021 -0.0035 -0.0014 0.0009 15 FE 2pz -0.0646 0.2700 -0.0350 0.5970 -0.0163 -0.3499 0.0077 0.1436 0.0327 -0.0200 16 FE 2pz -0.0396 0.0630 -0.0093 0.1929 -0.0034 0.1000 -0.0011 0.0091 0.0022 -0.0007 17 FE 3d0 0.0062 0.0159 -0.0012 0.0087 -0.0018 -0.0824 0.0036 -1.2050 -0.2789 0.1618 18 FE 3d0 0.0020 0.0032 0.0001 -0.0172 -0.0001 -0.0279 0.0014 -0.4138 -0.0889 0.0502 19 FE 3d0 0.0556 -0.2226 0.0285 -0.4894 0.0134 0.2596 -0.0061 -0.0851 -0.0179 0.0106 20 FE 3d1+ -0.0005 -0.0024 -0.0287 0.0027 0.0748 -0.0052 -0.1202 0.2309 -1.2016 -0.3120 21 FE 3d1+ 0.0000 -0.0037 -0.0436 0.0024 0.0944 -0.0032 -0.0816 0.0746 -0.3437 -0.0714 22 FE 3d1+ 0.0000 -0.0165 -0.1821 0.0058 0.3654 -0.0058 -0.1509 -0.0114 0.1419 0.1488 23 FE 3d2+ -0.0004 0.0010 0.0116 0.0003 -0.0475 -0.0015 0.1316 0.2164 -0.2567 1.2130 24 FE 3d2+ -0.0006 0.0019 0.0249 -0.0016 -0.0629 -0.0008 0.0819 0.0698 -0.0874 0.3271 25 FE 3d2+ 0.0002 -0.0023 -0.0238 0.0001 0.0398 0.0001 0.0468 0.0003 -0.0070 -0.0255 26 FE 4f0 0.0001 0.0006 -0.0001 -0.0011 0.0013 0.0037 -0.0004 -0.0004 0.0000 0.0002 27 FE 4f1+ 0.0001 -0.0004 0.0017 -0.0004 0.0011 0.0000 -0.0006 -0.0001 0.0000 0.0003 28 FE 4f2+ -0.0001 0.0000 0.0010 0.0010 -0.0012 -0.0002 -0.0026 0.0001 0.0002 0.0008 29 FE 4f3+ 0.0000 -0.0009 0.0002 -0.0005 0.0001 0.0034 0.0000 -0.0007 -0.0002 0.0001 30 O1 2pz -0.0201 -0.0364 -0.0750 0.0104 0.0441 0.3296 0.4502 -0.0480 -0.0590 -0.0957 31 O1 2pz -0.0157 -0.0311 -0.0787 0.0093 0.0684 0.2685 0.3623 -0.0420 -0.0544 -0.0895 32 O1 2pz 0.0335 -0.1424 0.0981 -0.3079 -0.1616 0.2100 0.0909 -0.0367 -0.0630 -0.0505 33 O23 2pz -0.0400 -0.0478 0.0822 0.0238 -0.0395 0.6342 -0.4675 -0.0896 0.0245 0.1168 34 O23 2pz -0.0314 -0.0373 0.0847 0.0190 -0.0650 0.5179 -0.3768 -0.0780 0.0255 0.1066 35 O23 2pz 0.0671 -0.3057 -0.0422 -0.6070 0.1876 0.4095 -0.1036 -0.0879 0.0354 0.0670 36 N1 1s -0.0217 0.0591 -0.0601 0.1367 0.0953 -0.0248 -0.0227 0.0054 0.0161 0.0153 37 N1 2px 0.0475 -0.1418 0.1405 -0.3371 -0.2292 0.0641 0.0634 -0.0055 -0.0532 -0.0398 38 N1 2px 0.0473 -0.1333 0.2609 -0.3430 -0.4515 0.0900 0.0651 -0.0154 -0.1093 -0.1138 39 N1 2py 0.0823 -0.2441 0.2564 -0.5837 -0.4161 0.1109 0.0880 -0.0175 -0.0702 -0.0813 40 N1 2py 0.0818 -0.2505 0.2359 -0.5876 -0.3790 0.1524 0.1056 -0.0323 -0.1034 -0.0981 41 N1 2pz 0.0665 -0.1940 0.2094 -0.4679 -0.3416 0.0779 0.0738 -0.0275 -0.0692 -0.0583 42 N1 2pz 0.0752 -0.2271 0.2484 -0.5325 -0.4099 0.1359 0.1042 -0.0108 -0.1089 -0.1110 43 N2 1s -0.0108 0.0366 0.0479 0.0660 -0.1004 -0.0109 0.0239 0.0046 -0.0136 -0.0168 44 N2 2px -0.0474 0.1756 0.2337 0.3252 -0.5004 -0.0565 0.1140 0.0188 -0.0774 -0.0967 45 N2 2px -0.0470 0.1821 0.2756 0.3268 -0.5807 -0.0798 0.1317 0.0360 -0.1276 -0.1523 46 N2 2pz 0.0331 -0.1217 -0.1688 -0.2254 0.3590 0.0337 -0.0778 -0.0233 0.0572 0.0654 47 N2 2pz 0.0375 -0.1431 -0.2014 -0.2563 0.4303 0.0608 -0.1099 -0.0190 0.1009 0.1163 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0231 0.0175 0.0116 0.0075 0.0074 0.0056 0.0050 0.0048 0.0035 0.0034 1 FE 1s 0.2065 0.0028 -0.1292 0.0046 -0.0334 -0.0260 -0.3952 0.0476 -0.0082 0.1488 2 FE 1s 0.5661 0.0066 -0.3670 0.0167 -0.1162 -0.1259 -1.4003 0.1718 -0.0298 0.5590 3 FE 1s 0.1495 0.0069 -0.1171 -0.0076 0.0464 0.1871 0.5082 -0.0749 0.0093 -0.2445 4 FE 1s -1.8714 -0.0519 1.7842 -0.0397 0.2451 -0.3620 3.8012 -0.4098 0.1347 -2.1514 5 FE 1s 3.4798 0.0606 -4.1267 0.0258 -1.5079 -4.6130 3.5121 -0.0925 -0.3238 6.3880 6 FE 1s 0.0723 -0.0008 -0.1216 -0.0001 -0.0930 -0.3760 0.5058 -0.0306 -0.0038 0.1209 7 FE 2px -0.0002 -0.0445 -0.0036 -0.0348 0.0326 -0.0185 -0.0153 -0.1130 0.0572 0.0028 8 FE 2px -0.0014 -0.3685 -0.0316 -0.3145 0.2982 -0.1763 -0.1473 -1.0993 0.5919 0.0289 9 FE 2px 0.0006 0.1164 0.0151 0.2400 -0.2107 0.1510 0.1374 1.0447 -0.6616 -0.0322 10 FE 2px 0.0071 0.9648 0.0829 1.0015 -0.5998 0.2809 0.1907 1.3173 -1.2046 -0.0655 11 FE 2px 0.0020 -0.0264 0.0176 -0.1781 -0.1991 0.1017 0.0773 0.6107 0.3140 0.0200 12 FE 2pz -0.0043 0.0007 -0.0613 0.0004 -0.0258 -0.0863 0.0829 -0.0024 -0.0014 0.0285 13 FE 2pz -0.0381 0.0058 -0.5226 0.0036 -0.2343 -0.8224 0.8009 -0.0231 -0.0152 0.3032 14 FE 2pz -0.0407 -0.0044 0.3597 -0.0025 0.1702 0.6543 -0.7427 0.0272 0.0180 -0.3487 15 FE 2pz 0.4706 0.0131 0.6036 -0.0009 0.5979 2.4355 -2.8017 0.1481 0.0504 -1.2611 16 FE 2pz -0.6112 -0.0077 0.8290 -0.0049 0.3804 1.2874 -1.1752 0.0447 0.0522 -1.0728 17 FE 3d0 -0.2020 0.0176 -0.5956 -0.0082 0.0663 0.6179 0.0388 -0.0718 0.0004 0.0195 18 FE 3d0 0.1728 -0.0349 1.1234 0.0193 -0.2250 -1.6499 0.0126 0.1714 0.0000 -0.0522 19 FE 3d0 -0.5716 -0.0177 0.4877 -0.0040 -0.0065 -0.3362 0.8454 -0.0704 0.0206 -0.2562 20 FE 3d1+ 0.0078 -0.0316 0.0830 -0.5720 -0.5793 0.1279 0.0157 0.0202 -0.1375 -0.0046 21 FE 3d1+ -0.0139 0.0913 -0.1533 1.2767 1.1503 -0.2848 -0.0670 -0.3442 0.2451 0.0073 22 FE 3d1+ -0.0032 -0.3913 -0.0417 -0.5391 0.2407 -0.0791 -0.0178 -0.0753 0.2799 0.0161 23 FE 3d2+ 0.0108 -0.1496 0.0781 0.5080 -0.5239 0.0975 -0.0156 -0.3040 0.1226 0.0060 24 FE 3d2+ -0.0160 0.0977 -0.1331 -1.0580 0.8780 -0.1377 0.0618 0.8353 -0.2236 -0.0102 25 FE 3d2+ -0.0005 0.2149 -0.0086 0.0625 0.0725 -0.0075 0.0157 0.1466 -0.0634 -0.0045 26 FE 4f0 -0.0063 -0.0015 0.0173 0.0005 -0.0048 -0.0626 -0.0351 0.0053 0.0073 -0.0220 27 FE 4f1+ -0.0003 -0.0126 -0.0030 -0.0031 0.0134 -0.0079 0.0075 0.0002 0.0313 0.0032 28 FE 4f2+ 0.0000 -0.0010 0.0003 0.0075 -0.0033 0.0056 0.0037 0.0198 -0.0174 -0.0012 29 FE 4f3+ -0.0033 0.0012 0.0010 0.0020 -0.0061 -0.0202 -0.0411 0.0138 -0.0053 -0.0072 30 O1 2pz 0.4439 -0.6851 0.0567 0.1677 0.1345 0.2275 0.2772 0.2339 -0.0300 -0.0141 31 O1 2pz -0.1511 0.3960 -0.0714 0.0178 -0.0683 -0.3498 -0.6075 -0.5742 0.1865 0.0696 32 O1 2pz -0.5216 0.1340 0.3780 -0.0140 0.1957 0.0285 -0.4679 -0.7284 0.2645 -0.5949 33 O23 2pz 0.8843 0.6886 0.1952 -0.1861 0.0897 0.3937 0.4539 -0.3758 0.0360 -0.0213 34 O23 2pz -0.2995 -0.3963 -0.1874 0.0108 -0.2133 -0.4782 -0.9751 0.8457 -0.2058 0.1071 35 O23 2pz -1.0377 -0.1623 0.7639 0.0206 -0.0159 0.3702 -0.6362 0.8398 -0.1711 -1.2203 36 N1 1s 0.0839 -0.0289 -0.1315 -0.0173 -0.0154 -0.1066 -0.0131 -0.0876 -0.1836 -0.2869 37 N1 2px -0.1858 0.1084 0.2220 0.0905 0.1082 0.1818 0.0510 0.1520 0.3071 0.4247 38 N1 2px -0.2214 0.0125 0.2591 0.4133 0.1067 0.1099 -0.0172 -0.2590 -0.5111 -1.0051 39 N1 2py -0.3187 0.0899 0.4082 0.1494 -0.0021 0.3571 0.0887 0.2096 0.5086 0.7348 40 N1 2py -0.3835 0.1667 0.4444 0.4317 0.2348 0.1756 -0.0216 -0.3529 -0.7897 -1.7338 41 N1 2pz -0.2275 0.0815 0.4254 0.1190 0.0811 0.1946 0.0727 0.2134 0.4114 0.6362 42 N1 2pz -0.3094 0.1626 0.2372 0.4911 0.0822 0.0668 -0.1739 -0.2285 -0.7228 -1.4426 43 N2 1s 0.0421 0.0322 -0.0621 0.0177 -0.0436 -0.0321 0.0112 0.0982 0.2046 -0.1275 44 N2 2px 0.1854 0.1442 -0.2155 0.1777 -0.1643 -0.1258 0.0062 0.3111 0.6564 -0.3750 45 N2 2px 0.2206 0.1670 -0.2695 0.5909 0.0661 -0.1963 -0.0542 -0.4119 -1.0935 0.9160 46 N2 2pz -0.1134 -0.0938 0.2108 -0.1192 0.0692 0.0587 -0.0057 -0.2358 -0.4586 0.2835 47 N2 2pz -0.1547 -0.1706 0.1158 -0.4937 -0.0170 0.0687 -0.0521 0.2534 0.8286 -0.6561 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0020 0.0019 0.0019 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s -0.1631 -0.0140 -0.4045 -0.0956 -0.0696 -0.0038 0.6966 -0.0015 -0.0517 -0.0017 2 FE 1s -0.6720 -0.0554 -1.7620 -0.4214 -0.3222 -0.0153 3.4981 -0.0072 -0.2617 -0.0118 3 FE 1s 0.5009 0.0315 1.6239 0.4057 0.3700 0.0107 -4.4168 0.0048 0.1955 0.0400 4 FE 1s 0.6917 0.1029 -0.4208 -0.2038 -0.3993 0.0185 7.6372 -0.0512 -1.5193 0.0609 5 FE 1s 4.4550 0.6145 5.8071 0.9985 -0.5073 0.1111 9.8737 0.0695 1.7774 -0.2794 6 FE 1s 0.3985 0.0503 0.3603 0.0540 -0.0291 0.0083 1.0920 -0.0347 -0.8810 0.0921 7 FE 2px 0.0002 -0.0101 0.0059 -0.0210 0.0008 -0.0858 -0.0003 0.0099 -0.0009 -0.0031 8 FE 2px 0.0002 -0.1185 0.0709 -0.2427 0.0098 -1.1209 -0.0021 0.1237 -0.0239 -0.1250 9 FE 2px -0.0027 0.1735 -0.1033 0.3577 -0.0104 1.6400 0.0030 -0.3266 0.0475 0.2375 10 FE 2px 0.0268 -0.4480 0.2365 -0.8541 -0.0061 -3.5058 -0.0075 2.8266 -0.2498 -1.0482 11 FE 2px 0.0112 -0.0360 0.0078 -0.0276 -0.0081 -0.4652 0.0010 -0.0410 -0.0462 -0.3495 12 FE 2pz -0.0580 -0.0086 -0.0765 -0.0138 0.0051 -0.0011 -0.0335 0.0001 0.0000 0.0002 13 FE 2pz -0.6427 -0.1030 -0.9354 -0.1708 0.0511 -0.0141 -0.5666 0.0054 0.0872 -0.0007 14 FE 2pz 0.9103 0.1458 1.3203 0.2374 -0.0963 0.0210 1.0918 -0.0072 -0.1014 -0.0099 15 FE 2pz -2.6881 -0.4152 -3.2592 -0.5156 0.5822 -0.0693 -7.1686 0.0133 -0.1122 0.2082 16 FE 2pz -1.2249 -0.1690 -1.3999 -0.2276 0.1515 -0.0294 -3.0384 0.0292 0.6219 -0.0382 17 FE 3d0 -0.0270 -0.0096 -0.1359 -0.0269 0.0335 -0.0017 -0.1968 -0.0065 -0.1859 0.0295 18 FE 3d0 0.2093 0.0514 0.5581 0.1020 -0.1448 0.0084 1.0624 0.0274 0.7694 -0.1228 19 FE 3d0 0.6286 0.0776 0.2743 0.0146 -0.0619 0.0131 1.3413 -0.1262 -3.0371 0.2932 20 FE 3d1+ 0.0013 0.0069 0.0069 -0.0381 0.0030 -0.1658 0.0014 0.0432 0.0245 0.1765 21 FE 3d1+ -0.0046 0.0034 -0.0356 0.1509 -0.0064 0.6697 -0.0079 -0.2651 -0.0933 -0.6792 22 FE 3d1+ 0.0025 0.3293 -0.0677 0.2631 0.0050 0.2201 0.0619 -2.3444 0.6160 3.4375 23 FE 3d2+ -0.0017 0.0132 -0.0072 0.0185 0.0026 0.1419 0.0017 0.0344 0.0238 0.1728 24 FE 3d2+ 0.0072 -0.0505 0.0225 -0.0719 -0.0071 -0.5119 -0.0105 -0.0383 -0.0967 -0.6593 25 FE 3d2+ -0.0022 -0.0393 0.0429 -0.1133 -0.0034 -0.1368 0.0533 1.0955 0.3528 2.4653 26 FE 4f0 1.1915 0.0983 -0.6701 -0.2858 -0.0318 0.0201 -0.1705 0.0072 0.0733 -0.0068 27 FE 4f1+ -0.1577 1.3411 0.0459 -0.3281 0.2313 -0.0242 -0.0022 0.0797 -0.0113 -0.0565 28 FE 4f2+ -0.0936 -0.3363 0.3327 -1.2828 0.0989 0.2816 0.0008 -0.1648 0.0036 -0.0002 29 FE 4f3+ 0.0594 -0.1956 -0.0624 0.1349 1.3813 -0.0121 0.1175 0.0013 0.0946 -0.0128 30 O1 2pz -0.0244 -0.0436 -0.0612 -0.0607 -0.0041 -0.1227 0.0152 0.3236 0.1792 -0.0134 31 O1 2pz -0.0007 0.1257 0.0527 0.2345 0.0469 0.6363 -0.4040 -1.1094 -0.4788 0.1187 32 O1 2pz -0.2385 -0.0345 -0.3233 0.0110 -0.0259 0.9440 -0.7518 0.3524 -0.5695 -0.8285 33 O23 2pz -0.0539 0.0299 -0.1638 0.0124 -0.0003 0.1217 0.0319 -0.3058 0.3835 -0.0697 34 O23 2pz 0.0123 -0.1324 0.2815 -0.1402 0.0804 -0.6390 -0.8156 1.0605 -1.0828 0.1351 35 O23 2pz -0.4284 -0.0213 -0.5840 -0.1833 -0.0706 -0.9585 -1.4190 -0.4320 -0.6794 0.8793 36 N1 1s 0.0187 0.0035 0.0250 0.0037 -0.0095 0.0226 0.0616 -0.0011 -0.0064 0.0082 37 N1 2px -0.0391 -0.0222 -0.0713 -0.0471 0.0016 -0.1407 0.0054 0.6514 0.3050 0.3631 38 N1 2px -0.2177 -0.0636 -0.4025 -0.1032 0.0097 0.0496 -0.0285 0.5909 -0.6308 -0.9269 39 N1 2py -0.0665 -0.0156 -0.1416 -0.0290 0.0025 -0.0925 -0.0036 -0.3523 0.4249 -0.5595 40 N1 2py -0.3666 -0.0560 -0.6861 -0.1926 0.0050 -0.2073 -0.0038 0.2369 -0.6772 0.7889 41 N1 2pz -0.0865 -0.0146 -0.1543 -0.0315 0.0151 -0.0916 -0.1302 -0.3410 -0.4318 0.4722 42 N1 2pz -0.3990 -0.0817 -0.4374 -0.1838 -0.0212 -0.2871 -0.0626 0.3406 0.2453 -0.5002 43 N2 1s 0.0109 0.0036 0.0124 0.0025 -0.0049 -0.0222 0.0310 -0.0004 -0.0039 -0.0080 44 N2 2px 0.0421 -0.0050 0.0863 0.0019 -0.0029 -0.1473 -0.0019 -0.0101 -0.2993 -0.1850 45 N2 2px 0.2147 0.0109 0.4210 0.0249 -0.0055 -0.1400 0.0169 0.5531 0.4575 0.0576 46 N2 2pz -0.0457 -0.0084 -0.0797 -0.0123 0.0085 0.0872 -0.0702 0.3150 -0.3063 -0.3502 47 N2 2pz -0.1977 0.0170 -0.2554 0.0591 -0.0165 0.2744 -0.0147 -0.3234 0.2587 0.4507 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0020 -0.0031 0.0884 0.0004 0.1260 0.0087 0.0000 -0.0146 0.0006 -0.0075 2 FE 1s -0.0109 -0.0191 0.5749 0.0027 0.9454 0.1018 -0.0002 0.2576 -0.0022 0.0437 3 FE 1s 0.0136 0.0309 -1.0473 -0.0017 -1.4406 -0.0188 -0.0002 -0.4983 0.0045 -0.1069 4 FE 1s -0.0301 -0.0690 1.8608 0.0526 4.3208 -1.4682 -0.0007 1.5746 0.0122 -1.0946 5 FE 1s 0.0693 0.1385 -7.0966 -0.2361 -36.4228 -5.4420 0.0213 -12.8108 0.0125 4.0658 6 FE 1s -0.0037 -0.0049 0.1195 0.0052 -1.4287 -1.7269 0.0022 -0.5700 0.0023 0.5486 7 FE 2px -0.0130 -0.0015 0.0003 0.0175 -0.0003 0.0011 -0.0215 0.0003 0.0517 0.0000 8 FE 2px 0.3544 -0.0779 -0.0057 -0.2070 0.0027 -0.0019 0.0266 0.0001 0.0059 -0.0004 9 FE 2px -0.6729 0.2034 0.0128 0.4767 -0.0060 0.0061 -0.1015 0.0002 0.0517 0.0013 10 FE 2px 3.0616 -1.3141 -0.0709 -2.7991 0.0346 -0.0445 0.9979 -0.0017 -0.2975 -0.0084 11 FE 2px 1.7487 0.2127 -0.0182 -1.0027 0.0157 -0.0349 -0.6800 -0.0052 -0.6976 -0.0040 12 FE 2pz 0.0001 -0.0002 0.0056 -0.0001 -0.0404 -0.0611 0.0004 -0.0209 0.0001 0.1018 13 FE 2pz 0.0008 0.0031 -0.1261 0.0004 0.1723 0.1889 0.0000 -0.0205 0.0002 0.0221 14 FE 2pz -0.0016 -0.0087 0.3421 -0.0016 -0.3619 -0.5051 0.0007 0.0363 -0.0005 0.0770 15 FE 2pz 0.0169 0.1018 -3.2260 -0.0269 1.1108 5.7606 -0.0079 -0.3735 -0.0221 0.5199 16 FE 2pz -0.0089 -0.0125 0.8149 0.0315 8.0963 3.5700 -0.0031 2.5573 -0.0077 -1.3631 17 FE 3d0 -0.0009 0.0020 -0.0163 0.0014 0.0591 -0.0896 -0.0003 -0.0159 0.0004 -0.0089 18 FE 3d0 0.0029 -0.0094 0.2514 -0.0126 -0.3676 0.3716 0.0016 0.0584 -0.0037 0.1262 19 FE 3d0 -0.0306 -0.0735 1.1423 0.1723 5.4502 -6.9042 -0.0044 1.7173 0.0762 -3.9906 20 FE 3d1+ -0.1021 0.0253 -0.0013 -0.0513 0.0017 -0.0028 -0.0269 -0.0001 -0.0082 -0.0001 21 FE 3d1+ 0.4937 -0.0883 0.0087 0.3648 -0.0089 0.0164 0.1253 0.0013 0.1288 0.0011 22 FE 3d1+ -2.0284 3.5452 -0.0001 -0.6782 0.0499 -0.0831 -1.0318 -0.0111 -1.9068 -0.0216 23 FE 3d2+ 0.0983 0.0859 -0.0017 -0.0787 0.0029 -0.0033 0.0201 0.0000 0.0022 0.0000 24 FE 3d2+ -0.4363 -0.4680 0.0067 0.3811 -0.0135 0.0171 -0.1037 0.0005 0.0300 0.0002 25 FE 3d2+ 0.9086 2.1521 -0.0794 -3.8028 0.0893 -0.1402 0.5379 -0.0143 -2.5483 -0.0310 26 FE 4f0 0.0013 -0.0008 0.0244 -0.0023 -0.0043 0.0413 0.0012 -0.0052 0.0009 0.0074 27 FE 4f1+ 0.0150 -0.0337 -0.0018 -0.0253 -0.0001 0.0009 0.0188 -0.0004 -0.0186 -0.0007 28 FE 4f2+ 0.0175 0.0637 0.0020 0.0570 -0.0006 -0.0004 -0.0183 0.0005 -0.0124 0.0005 29 FE 4f3+ -0.0018 -0.0008 0.0660 -0.0012 -0.0038 -0.0269 -0.0003 0.0009 -0.0009 -0.0140 30 O1 2pz -0.2024 -0.1764 0.1987 -0.1511 0.0720 -0.0451 0.0225 0.0211 -0.0354 0.0226 31 O1 2pz 0.4737 0.6851 -0.7567 0.6754 -0.3058 0.1663 -0.1376 -0.1425 0.1981 -0.1890 32 O1 2pz -2.2643 -1.9246 1.8929 1.4533 4.3679 -2.0019 -0.0941 1.6055 0.7088 -0.8138 33 O23 2pz 0.2025 0.1647 0.4110 0.1443 0.1412 -0.0813 -0.0218 0.0429 0.0339 0.0465 34 O23 2pz -0.4709 -0.6402 -1.5731 -0.6487 -0.5960 0.2970 0.1348 -0.2882 -0.1875 -0.3862 35 O23 2pz 2.2260 1.7842 3.7294 -1.2901 8.8617 -4.1847 0.0877 3.1963 -0.6684 -1.6549 36 N1 1s -0.0738 0.0400 -0.0227 0.0647 -0.3789 -0.2366 1.1542 1.5913 0.1120 0.1043 37 N1 2px 0.1729 0.4962 -0.3118 1.1356 0.0137 -0.0900 -0.0490 0.1017 -0.8446 0.2403 38 N1 2px 0.8754 -0.6321 -0.0699 1.6320 1.1330 -0.4312 0.3233 0.2143 2.6742 -0.8959 39 N1 2py -0.3313 0.2773 -0.6191 -0.5972 0.0539 -0.1705 0.0882 0.1852 0.7200 0.4439 40 N1 2py -0.2648 0.8809 -0.2291 -1.5412 2.0538 -0.9046 0.1216 0.3393 -2.1221 -1.6355 41 N1 2pz 0.1288 -0.5611 0.7271 0.0038 -0.5163 0.4231 0.2339 0.1803 -0.3342 -0.8296 42 N1 2pz 0.2929 -1.1522 1.1794 0.2293 0.1013 1.4446 -0.0395 0.0542 0.9836 3.0086 43 N2 1s 0.0742 -0.0387 -0.0130 -0.0666 -0.1892 -0.1193 -1.1535 0.7955 -0.1220 0.0491 44 N2 2px -0.2052 0.4921 0.3505 0.0113 -0.0260 0.0954 0.0518 -0.1051 0.2119 -0.2468 45 N2 2px 0.2204 0.4613 0.1001 -0.6015 -1.1514 0.4729 0.2725 -0.2029 -0.5435 0.9180 46 N2 2pz -0.1337 0.5734 0.3670 -0.0638 -0.2564 0.2109 -0.2331 0.0915 0.3487 -0.4073 47 N2 2pz -0.2896 1.1532 0.5892 -0.3122 0.0721 0.6857 0.0396 0.0210 -1.0538 1.4846 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0005 -0.0391 -0.0016 -0.0035 2.4288 -0.2218 0.0892 2 FE 1s -0.0007 -0.0787 -0.0033 -0.0037 2.5181 -0.2567 0.1205 3 FE 1s 0.0017 0.1193 0.0050 0.0032 -1.6119 0.2116 -0.1150 4 FE 1s -0.0050 -0.3479 -0.0152 -0.0042 1.6008 0.3677 0.9065 5 FE 1s 0.0370 -3.4151 -0.1482 -0.0930 -3.1895 -12.7960 -16.2244 6 FE 1s 0.0051 -0.3350 -0.0133 -0.0187 0.2944 -0.2637 -10.0845 7 FE 2px 0.1974 -0.0813 1.7333 0.2645 0.0002 -0.0002 -0.0001 8 FE 2px 0.0597 -0.0564 1.2010 0.1906 0.0001 -0.0002 -0.0001 9 FE 2px 0.1125 0.0348 -0.7366 -0.1327 -0.0001 0.0003 0.0001 10 FE 2px -0.9545 -0.0449 0.8883 0.4362 0.0007 -0.0019 -0.0004 11 FE 2px -0.4125 -0.0155 -0.5929 5.8946 0.0073 -0.0126 -0.0061 12 FE 2pz -0.0006 1.7592 0.0807 0.0126 0.0194 0.0444 0.0101 13 FE 2pz -0.0005 1.2137 0.0556 0.0093 -0.0005 0.0364 0.0093 14 FE 2pz 0.0005 -0.7453 -0.0338 -0.0070 0.0454 -0.0396 -0.0152 15 FE 2pz -0.0027 1.3717 0.0589 0.0271 -0.7359 0.1805 0.2329 16 FE 2pz -0.0090 0.9772 0.0399 0.0421 0.7358 6.5426 8.9481 17 FE 3d0 0.0002 0.0074 0.0003 0.0000 -0.0186 -0.0005 -0.0035 18 FE 3d0 -0.0005 -0.0832 -0.0037 -0.0006 0.1095 0.0057 0.0173 19 FE 3d0 -0.0035 -0.1678 -0.0055 -0.0127 0.5561 -0.1746 0.3388 20 FE 3d1+ -0.0033 -0.0002 0.0034 0.0009 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0288 0.0012 -0.0236 -0.0120 0.0000 0.0000 0.0000 22 FE 3d1+ 1.4788 0.0225 -0.2590 -1.2597 -0.0021 0.0038 0.0011 23 FE 3d2+ 0.0114 -0.0001 0.0024 -0.0098 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0908 0.0002 -0.0092 0.0433 0.0002 -0.0002 0.0000 25 FE 3d2+ 0.3121 -0.0128 0.1175 1.0840 0.0009 -0.0036 -0.0015 26 FE 4f0 0.0002 0.0101 0.0000 -0.0001 -0.0051 0.0028 0.0000 27 FE 4f1+ 0.0056 -0.0007 0.0040 -0.0040 0.0000 0.0002 0.0001 28 FE 4f2+ 0.0061 -0.0001 -0.0067 0.0125 0.0001 0.0000 0.0000 29 FE 4f3+ -0.0004 -0.0029 0.0001 0.0002 0.0038 0.0035 0.0025 30 O1 2pz -0.0423 0.0049 0.0058 -0.0051 0.0071 -0.0088 0.0003 31 O1 2pz 0.3061 0.0297 -0.1076 0.0302 -0.0894 0.0677 -0.0002 32 O1 2pz -0.8976 0.1604 0.0643 -1.4711 0.3273 0.0446 0.5586 33 O23 2pz 0.0422 0.0105 -0.0049 0.0047 0.0142 -0.0172 0.0007 34 O23 2pz -0.3053 0.0445 0.1099 -0.0265 -0.1786 0.1335 -0.0002 35 O23 2pz 0.8868 0.2973 -0.0400 1.4650 0.6583 0.0815 1.1128 36 N1 1s -0.1594 -0.0506 -0.0231 0.3102 0.0671 0.2743 0.0562 37 N1 2px -0.7438 -0.0058 0.0746 0.1266 0.0071 0.0370 -0.0209 38 N1 2px 1.5194 0.1229 -0.1778 -0.6914 0.0746 -0.2082 0.1247 39 N1 2py -0.0349 -0.0036 -0.0073 0.0530 0.0113 0.0648 -0.0355 40 N1 2py 0.1665 0.1877 0.1643 -0.3741 0.1318 -0.3649 0.2138 41 N1 2pz 0.4648 0.0587 -0.0405 0.0845 0.0096 0.1465 0.0576 42 N1 2pz -1.2349 -0.0742 0.2515 -0.5523 0.0375 -0.9678 -0.5419 43 N2 1s 0.1587 -0.0228 0.0198 -0.3099 0.0332 0.1391 0.0284 44 N2 2px -0.4035 -0.0008 0.0310 0.1098 -0.0064 -0.0371 0.0205 45 N2 2px 0.9088 -0.1068 0.0386 -0.6721 -0.0773 0.2108 -0.1227 46 N2 2pz -0.4666 0.0268 0.0436 -0.0814 0.0048 0.0746 0.0288 47 N2 2pz 1.2365 -0.0240 -0.2542 0.5471 0.0192 -0.4874 -0.2716 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9894 1.9852 1.9724 1.0387 0.9864 0.0175 0.0070 0.0065 0.0046 0.0035 1 FE 2py 0.1266 -0.0921 0.0304 -0.0010 -0.0021 0.0445 -0.0477 -0.0366 -0.1089 -0.0583 2 FE 2py 0.8351 -0.6171 0.2092 -0.0071 -0.0151 0.3689 -0.4356 -0.3419 -1.0658 -0.6041 3 FE 2py 0.4307 -0.3410 0.0821 0.0080 0.0060 -0.1159 0.3436 0.2602 1.0238 0.6743 4 FE 2py 0.0252 0.0011 -0.2101 0.0459 0.0714 -0.9645 1.1859 0.6066 1.1863 1.2088 5 FE 2py 0.2151 0.3764 0.0679 -0.0613 -0.0776 0.0238 -0.1260 0.2614 0.6395 -0.3137 6 FE 3d2- 0.0116 0.0405 0.1106 -0.3868 1.2113 -0.1410 -0.5119 -0.4710 0.3662 0.1261 7 FE 3d2- 0.0274 0.0607 0.0755 -0.1170 0.3054 0.0924 1.0552 0.7766 -0.9747 -0.2340 8 FE 3d2- -0.0260 -0.0388 0.0482 0.0017 -0.0292 0.2107 -0.0721 0.0266 -0.1190 -0.0573 9 FE 3d1- 0.0279 0.0660 0.1065 1.2093 0.4043 0.0081 -0.5031 0.6393 0.0356 0.1353 10 FE 3d1- 0.0472 0.0914 0.0778 0.3256 0.0904 -0.0511 1.1298 -1.3394 -0.3880 -0.2439 11 FE 3d1- 0.2004 0.3589 0.1505 -0.1281 -0.1434 0.3892 -0.5394 -0.1720 -0.0489 -0.2790 12 FE 4f3- -0.0005 0.0011 0.0001 -0.0001 -0.0002 0.0013 -0.0030 -0.0018 -0.0070 -0.0062 13 FE 4f2- 0.0015 0.0006 -0.0025 0.0001 0.0009 -0.0022 -0.0068 -0.0031 -0.0163 -0.0124 14 FE 4f1- -0.0018 0.0012 0.0005 0.0000 -0.0002 0.0125 -0.0053 -0.0158 0.0014 -0.0303 15 O23 2pz -0.1381 -0.0554 0.7939 -0.0645 -0.1685 -1.1962 -0.3194 0.0723 -0.4699 -0.0580 16 O23 2pz -0.1457 -0.0994 0.6408 -0.0601 -0.1565 0.6883 0.0774 0.1509 1.1567 0.3413 17 O23 2pz 0.1528 0.2925 0.1614 -0.0821 -0.0913 0.2422 0.1874 0.3490 1.2838 0.4076 18 N1 1s 0.0984 0.1673 0.0394 -0.0214 -0.0275 0.0544 -0.0481 -0.0491 -0.1655 0.3413 19 N1 2px -0.2441 -0.4220 -0.0886 0.0554 0.0828 -0.0992 0.1895 0.1241 0.2283 -0.5428 20 N1 2px -0.2215 -0.3866 -0.1076 0.0785 0.1022 -0.1673 0.3993 -0.1820 -0.3894 0.8771 21 N1 2py -0.4143 -0.7198 -0.1660 0.1074 0.1378 -0.2253 0.3234 0.1089 0.4297 -0.9528 22 N1 2py -0.5191 -0.8960 -0.1894 0.1800 0.2324 -0.2051 0.8449 -0.3115 -0.7340 1.5725 23 N1 2pz -0.3462 -0.5991 -0.1282 0.0922 0.1086 -0.1553 0.2528 0.0347 0.3820 -0.7641 24 N1 2pz -0.4122 -0.7184 -0.1830 0.1536 0.1928 -0.2780 0.8059 -0.1788 -0.5043 1.3736 25 N2 2py 0.0041 0.0053 -0.0063 0.0057 -0.0027 -0.0267 -0.0020 -0.0530 0.0172 -0.0065 26 N2 2py -0.0682 -0.1137 -0.0014 0.0220 0.0277 0.0429 0.0771 0.0018 -0.0309 0.0283 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0020 0.0019 0.0017 0.0006 0.0005 0.0004 0.0003 0.0003 0.0002 1 FE 2py -0.0057 -0.0238 0.0004 -0.0853 0.0096 0.0036 -0.0001 0.0128 -0.0019 -0.0172 2 FE 2py -0.0671 -0.2736 0.0048 -1.1161 0.1201 0.1294 -0.0013 -0.3570 -0.0710 0.2093 3 FE 2py 0.0987 0.4037 -0.0098 1.6333 -0.3198 -0.2462 0.0033 0.6777 0.1893 -0.4828 4 FE 2py -0.2667 -0.9854 0.0429 -3.4917 2.8051 1.0936 -0.0258 -3.0812 -1.2494 2.8429 5 FE 2py -0.0395 -0.0379 0.0159 -0.4749 -0.0774 0.3331 -0.0030 -1.7429 0.2703 0.9776 6 FE 3d2- -0.0114 -0.0239 0.0016 -0.1470 -0.0372 0.1663 0.0012 0.0967 -0.0827 -0.0733 7 FE 3d2- 0.0408 0.0907 -0.0044 0.5274 0.0530 -0.6521 -0.0043 -0.4313 0.4612 0.3600 8 FE 3d2- 0.0129 0.1199 -0.0183 0.1290 -1.1365 2.5427 0.0277 0.9144 -2.1982 -3.7311 9 FE 3d1- 0.0131 -0.0361 0.0073 -0.1705 0.0361 -0.1728 -0.0011 0.0998 0.0252 0.0472 10 FE 3d1- -0.0228 0.1528 -0.0235 0.6844 -0.2473 0.6767 0.0052 -0.4854 -0.0898 -0.3529 11 FE 3d1- 0.2351 0.3500 0.0552 0.2230 -2.2871 -3.5670 0.0049 2.0211 3.5296 0.5683 12 FE 4f3- -0.2565 -0.0022 1.3887 0.0329 0.0026 0.0022 0.0524 0.0014 -0.0038 -0.0011 13 FE 4f2- -0.0475 1.3726 -0.0004 -0.2876 0.1605 0.0017 -0.0014 0.0173 -0.0638 0.0575 14 FE 4f1- 1.3853 0.0273 0.2565 -0.0468 0.0764 0.0571 -0.0002 -0.0151 -0.0331 0.0268 15 O23 2pz 0.0468 0.0963 0.0033 0.2152 -0.5475 0.0205 0.0045 -0.3477 0.2980 -0.2668 16 O23 2pz -0.1360 -0.4157 0.0013 -1.1184 1.8753 0.0788 -0.0158 0.8075 -1.1485 1.1878 17 O23 2pz 0.0133 -0.1152 0.0742 -1.6224 -0.6305 -1.5531 -0.0103 -3.9113 3.3204 2.3243 18 N1 1s -0.0007 -0.0013 -0.0013 0.0407 0.0046 -0.0121 0.0010 0.1252 0.0624 -0.1127 19 N1 2px -0.0068 -0.0004 0.0071 -0.0900 -0.3832 0.4838 -0.9820 0.3365 0.3028 0.6179 20 N1 2px -0.0089 -0.0544 0.0793 -0.1903 0.2817 -0.7211 -0.9544 0.2562 0.9061 1.5648 21 N1 2py -0.0154 -0.0354 -0.0010 -0.2443 0.2234 0.1593 0.5695 0.2168 0.8115 -0.4235 22 N1 2py -0.0090 -0.0936 -0.0311 -0.1614 0.9434 0.1870 0.5406 -0.5811 0.3924 0.2306 23 N1 2pz -0.0011 -0.0038 0.0040 -0.1520 -0.5623 -0.6775 0.0014 -0.2364 -0.9901 -0.0612 24 N1 2pz -0.0263 -0.1995 -0.0009 -0.4746 0.5595 0.8599 0.0003 -0.5052 -2.0058 -0.4355 25 N2 2py -0.0036 -0.0172 0.0041 -0.0440 0.4294 -0.3315 -0.5749 -0.1795 0.1427 -0.7471 26 N2 2py -0.0172 -0.0002 0.0291 0.0861 0.2124 0.7262 -0.5446 -0.5114 -0.5877 -1.2442 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0001 -0.0203 0.0505 -0.1957 1.7477 0.1656 2 FE 2py 0.0000 0.0259 0.0055 -0.0586 1.2113 0.1226 3 FE 2py 0.0000 -0.0987 0.0513 -0.1132 -0.7436 -0.0920 4 FE 2py -0.0016 0.9795 -0.2904 0.9563 0.9092 0.3961 5 FE 2py 0.0073 -0.6172 -0.6907 0.4449 -0.2531 5.9251 6 FE 3d2- 0.0001 -0.0186 0.0002 0.0117 -0.0016 0.0074 7 FE 3d2- -0.0003 0.0989 -0.0365 -0.0913 0.0059 -0.0366 8 FE 3d2- -0.0075 -0.5411 2.5526 0.3027 -0.1774 -1.0803 9 FE 3d1- 0.0002 -0.0246 -0.0104 0.0034 0.0039 -0.0021 10 FE 3d1- -0.0014 0.1182 0.1340 -0.0294 -0.0253 -0.0025 11 FE 3d1- 0.0080 -1.0226 -1.9204 -1.4810 -0.3286 -1.2561 12 FE 4f3- -0.0440 0.0003 0.0010 0.0016 0.0000 -0.0016 13 FE 4f2- 0.0002 0.0171 0.0129 0.0068 0.0063 -0.0122 14 FE 4f1- -0.0001 0.0178 -0.0184 -0.0041 0.0040 -0.0039 15 O23 2pz -0.0006 -0.0372 0.0587 -0.0726 -0.0086 0.0073 16 O23 2pz 0.0021 0.2304 -0.3312 0.5276 0.1829 -0.0567 17 O23 2pz 0.0029 0.1918 -1.2115 -1.5275 0.0516 2.5389 18 N1 1s -0.0078 2.0045 0.2031 0.2810 -0.0037 0.5134 19 N1 2px -1.0924 0.0869 0.7233 0.0347 -0.0036 0.0515 20 N1 2px 1.5341 0.1204 -2.1453 -0.1692 0.1316 -0.3781 21 N1 2py 0.6293 0.0581 -0.0017 0.7876 0.0773 0.1751 22 N1 2py -0.8855 0.4480 0.1773 -1.7241 -0.0684 -1.1065 23 N1 2pz 0.0008 0.4067 -0.5961 -0.8051 -0.0651 0.1463 24 N1 2pz -0.0062 -0.0908 1.7917 2.1312 0.3817 -0.9695 25 N2 2py -0.6291 -0.0524 -0.6313 0.3626 0.0418 0.0439 26 N2 2py 0.8770 0.1300 1.9526 -0.7139 -0.1481 -0.2278 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4848 0.4820 0.9640 1.8240 3.6495 0.1252 0.0625 2px 4.2634 0.0000 0.0000 1.5180 3.6310 1.1528 2.4011 2pz 4.7581 0.0000 0.0000 1.6640 3.3277 2.4484 1.2227 3d0 2.9455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2675 0.0000 0.0000 1.9164 3.2384 3.5857 -0.0339 3d2- 2.1464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8203 0.4820 0.9640 6.9225 13.8466 7.3121 3.6524 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic -0.01032280 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total -0.01145664 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.54469536 0.00000000 0.00000000 -214.42856373 0.00000000 -453.42103155 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.49856636 0.00000000 0.00000000 -30.39079215 0.00000000 3.37676681 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.38010229 0.00000000 0.00000000 119.55429972 0.00000000 -238.93440201 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.99155369 0.00000000 0.00000000 -16.82989237 0.00000000 33.82144606 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00004477 0.00011911 -0.00043644 0.00012170 -0.00024040 VJTIP 0.00003044 0.00000325 0.00000526 0.00000226 0.00004122 VJTIM -0.00111383 0.00115113 -0.00109382 0.00114126 0.00008474 ATVX -0.00010174 -0.00007332 0.00037882 -0.00009743 0.00010633 AIVX -0.00028891 0.00011529 0.00029368 0.00006361 0.00018367 VJAIP -0.00011149 -0.00001080 0.00020161 0.00000742 0.00008675 VJAIM -0.00010200 -0.00000890 0.00012054 0.00000598 0.00001561 BVATP -0.00014103 0.00006870 -0.00010944 0.00007134 -0.00011043 BVATM 0.00017809 -0.00020900 0.00018609 -0.00020330 -0.00004811 BJATP 0.00004440 0.00000953 -0.00012361 -0.00000815 -0.00007784 BJATM 0.00005293 0.00001018 -0.00016945 -0.00000934 -0.00011568 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00159789 0.00117517 -0.00074676 0.00109535 -0.00007414 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00024417 0.00005803 -0.00000416 -0.00003286 -0.00022317 VJTIP -0.00000397 -0.00000031 -0.00001084 0.00000556 -0.00000955 VJTIM -0.00092424 0.00095498 -0.00097135 0.00097957 0.00003896 ATVX 0.00005180 -0.00010262 0.00017456 -0.00012276 0.00000098 AIVX -0.00010855 0.00012571 0.00012934 0.00009484 0.00024135 VJAIP 0.00008798 -0.00001316 -0.00002564 0.00001063 0.00005981 VJAIM 0.00006576 -0.00001062 -0.00002481 0.00000848 0.00003881 BVATP -0.00006255 0.00007939 -0.00006186 0.00008050 0.00003548 BVATM 0.00017936 -0.00016833 0.00016441 -0.00016039 0.00001506 BJATP -0.00006224 0.00001233 0.00003805 -0.00001139 -0.00002325 BJATM -0.00005026 0.00001408 0.00007027 -0.00001313 0.00002097 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00107107 0.00094949 -0.00052201 0.00083905 0.00019545 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6801 -3.1209 -3.1082 -1.5546 -1.5376 -0.9704 -0.9140 -0.8245 -0.7973 -0.7494 1 FE 1s 0.6129 -0.0011 0.0001 -0.0382 0.0104 -0.0812 -0.0064 -0.0534 -0.0022 0.0005 2 FE 1s 1.0865 -0.0027 0.0003 -0.0794 0.0216 -0.1744 -0.0137 -0.0965 -0.0039 0.0009 3 FE 1s 0.7214 0.0007 -0.0003 -0.0642 0.0175 -0.1419 -0.0118 -0.1656 -0.0070 0.0020 4 FE 1s 0.0237 0.0022 -0.0006 0.1664 -0.0462 0.2413 0.0191 0.0382 0.0018 -0.0018 5 FE 1s -0.0081 -0.0024 0.0005 -0.0130 0.0038 -0.0564 -0.0044 0.0257 0.0011 0.0004 6 FE 1s 0.0007 -0.0001 0.0000 -0.0039 0.0011 0.0117 0.0013 0.0472 0.0021 -0.0006 7 FE 2px 0.0000 0.0441 0.1516 -0.0025 -0.0088 -0.0009 0.0127 0.0004 -0.0119 0.0045 8 FE 2px 0.0003 0.2924 1.0055 -0.0173 -0.0613 -0.0067 0.0903 0.0029 -0.0849 0.0324 9 FE 2px 0.0002 0.1539 0.5292 -0.0055 -0.0192 -0.0023 0.0304 0.0031 -0.0667 0.0488 10 FE 2px 0.0000 0.0012 0.0050 0.0129 0.0452 0.0059 -0.0713 -0.0050 0.1099 -0.0590 11 FE 2px 0.0000 0.0000 0.0003 -0.0006 -0.0026 0.0003 -0.0019 -0.0120 0.2239 -0.2094 12 FE 2pz -0.0001 -0.1509 0.0439 0.0096 -0.0026 0.0152 0.0010 -0.0167 -0.0007 0.0002 13 FE 2pz -0.0006 -1.0009 0.2911 0.0671 -0.0183 0.1084 0.0070 -0.1194 -0.0052 0.0016 14 FE 2pz 0.0006 -0.5319 0.1546 0.0266 -0.0071 0.0310 0.0012 -0.1047 -0.0043 0.0015 15 FE 2pz -0.0009 -0.0049 0.0018 -0.0628 0.0169 -0.0434 0.0002 0.2926 0.0121 -0.0038 16 FE 2pz 0.0010 0.0024 -0.0006 0.0101 -0.0030 0.0428 0.0052 0.1801 0.0073 -0.0028 17 FE 3d0 0.0022 0.0009 -0.0003 0.0037 -0.0006 0.0480 0.0023 -0.0082 -0.0026 -0.0008 18 FE 3d0 0.0018 0.0040 -0.0011 0.0056 -0.0013 0.0342 0.0021 0.0129 -0.0005 -0.0005 19 FE 3d0 0.0002 -0.0078 0.0019 0.0108 -0.0029 0.0009 -0.0001 0.0264 0.0012 -0.0004 20 FE 3d1+ -0.0001 0.0006 0.0021 -0.0101 -0.0349 -0.0113 0.1469 -0.0051 0.0574 -0.0970 21 FE 3d1+ -0.0001 0.0004 0.0010 -0.0087 -0.0304 -0.0057 0.0725 -0.0047 0.0678 -0.0948 22 FE 3d1+ 0.0000 0.0005 0.0015 0.0000 0.0010 -0.0027 0.0295 -0.0083 0.1450 -0.1415 23 FE 3d2+ 0.0001 -0.0002 -0.0008 0.0063 0.0219 0.0048 -0.0525 0.0043 -0.1093 -0.0487 24 FE 3d2+ 0.0007 -0.0002 -0.0005 0.0045 0.0175 0.0011 -0.0218 0.0029 -0.0904 -0.0168 25 FE 3d2+ -0.0001 0.0004 0.0013 0.0022 0.0072 0.0034 -0.0470 0.0091 -0.1732 0.1425 26 FE 4f0 -0.0003 -0.0009 0.0003 0.0010 -0.0003 0.0000 0.0001 -0.0010 0.0009 -0.0007 27 FE 4f1+ 0.0000 0.0003 0.0010 0.0003 0.0011 0.0002 -0.0035 -0.0006 0.0003 0.0000 28 FE 4f2+ 0.0000 -0.0004 -0.0003 -0.0005 -0.0017 -0.0001 0.0023 0.0009 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0004 0.0003 0.0012 -0.0003 0.0007 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0001 0.0004 -0.0002 0.0897 0.0777 -0.1414 0.1801 0.0233 0.0072 0.0432 31 H1 1s -0.0006 0.0006 -0.0007 0.0032 0.0116 -0.0548 0.0773 0.0435 0.0930 -0.0504 32 H2 1s 0.0005 0.0009 -0.0001 0.1013 -0.1315 -0.2394 -0.2077 0.0510 -0.0045 -0.0444 33 H2 1s -0.0010 0.0016 0.0001 -0.0028 -0.0120 -0.0908 -0.0866 0.1024 -0.0868 0.0488 34 O1 1s -0.0007 -0.0040 -0.0029 -0.3385 -0.2806 -0.0099 0.0526 0.0245 0.0274 0.0110 35 O1 1s 0.0000 0.0058 0.0049 0.3918 0.3318 0.0248 -0.0926 -0.0307 0.0139 -0.1025 36 O1 2px -0.0007 -0.0042 -0.0028 0.0202 0.0260 -0.2941 0.3750 0.0569 0.0265 0.0777 37 O1 2px -0.0003 -0.0046 -0.0012 0.0054 0.0025 -0.2375 0.3120 0.0239 -0.0125 0.0924 38 O1 2px 0.0017 -0.0004 -0.0001 0.0252 0.0063 -0.0198 0.0585 -0.0212 -0.1100 0.1019 39 O23 1s -0.0011 -0.0049 0.0056 -0.3870 0.4819 -0.0096 -0.0554 0.0543 -0.0235 -0.0113 40 O23 1s -0.0002 0.0059 -0.0078 0.4425 -0.5637 0.0311 0.0993 -0.0601 -0.0188 0.1030 41 O23 2px 0.0007 0.0029 -0.0018 -0.0070 0.0238 0.2566 0.1162 -0.0715 0.4216 0.6032 42 O23 2px 0.0005 0.0041 0.0005 -0.0038 0.0048 0.2059 0.1028 -0.0328 0.3153 0.5326 43 O23 2px -0.0017 0.0006 0.0000 -0.0200 0.0135 0.0135 0.0113 0.0390 -0.2013 0.3255 44 O23 2py 0.0008 0.0042 -0.0054 -0.0171 0.0306 0.4282 0.4336 -0.1033 -0.2211 -0.2555 45 O23 2py 0.0003 0.0054 -0.0051 -0.0090 0.0062 0.3442 0.3565 -0.0417 -0.1999 -0.1990 46 O23 2py -0.0028 0.0006 -0.0005 -0.0354 0.0209 0.0212 0.0652 0.0450 -0.0064 -0.0707 47 N1 1s 0.0020 -0.0018 0.0022 0.0036 -0.0020 0.0247 0.0112 0.1474 0.0930 -0.0728 48 N1 2px 0.0002 0.0014 -0.0014 -0.0053 0.0032 -0.0558 -0.0266 -0.3527 -0.2291 0.1736 49 N1 2px -0.0007 0.0001 -0.0036 -0.0073 -0.0125 -0.0406 -0.0132 -0.2815 -0.3570 0.2909 50 N1 2py 0.0003 0.0024 -0.0028 -0.0097 0.0035 -0.0967 -0.0455 -0.6096 -0.4081 0.3204 51 N1 2py -0.0014 0.0014 -0.0019 -0.0050 0.0060 -0.0685 -0.0490 -0.4975 -0.4220 0.3192 52 N1 2pz 0.0003 0.0017 -0.0022 -0.0087 0.0031 -0.0797 -0.0358 -0.4868 -0.3394 0.2560 53 N1 2pz -0.0019 0.0057 -0.0035 -0.0054 0.0013 -0.0770 -0.0406 -0.6064 -0.3627 0.2971 54 N2 1s 0.0011 -0.0015 -0.0012 0.0022 0.0003 0.0132 -0.0061 0.0806 -0.0835 0.0698 55 N2 2px 0.0001 -0.0021 -0.0015 0.0061 -0.0006 0.0601 -0.0290 0.3871 -0.4223 0.3497 56 N2 2px 0.0010 -0.0016 -0.0023 0.0027 -0.0044 0.0441 -0.0309 0.3275 -0.5069 0.4105 57 N2 2pz 0.0000 0.0014 0.0012 -0.0046 0.0009 -0.0427 0.0191 -0.2685 0.3075 -0.2459 58 N2 2pz -0.0011 0.0036 0.0009 -0.0027 0.0014 -0.0420 0.0225 -0.3305 0.3235 -0.2845 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0246 -0.9806 -1.0137 -0.1869 -0.1546 -0.1423 -0.0891 -0.0702 -0.0409 -0.0110 1 FE 1s -0.0016 0.0002 0.0016 -0.0350 0.0004 0.0160 -0.0537 -0.0005 0.0004 0.0032 2 FE 1s -0.0029 0.0001 0.0032 -0.0826 0.0007 0.0271 -0.1225 -0.0014 0.0009 0.0073 3 FE 1s -0.0042 0.0011 0.0032 -0.0575 0.0019 0.0662 -0.1109 0.0001 0.0006 0.0051 4 FE 1s 0.0456 -0.0087 -0.0369 0.5332 0.0042 -0.1312 1.0422 -0.0129 -0.0210 -1.2538 5 FE 1s -0.0087 0.0013 0.0072 0.0518 0.0185 0.8088 2.6077 0.0532 -0.0326 -0.2458 6 FE 1s -0.0023 0.0006 0.0017 0.9423 -0.0053 -0.4434 -1.7729 -0.0240 0.0189 0.3766 7 FE 2px 0.0012 0.0025 0.0007 -0.0001 0.0055 -0.0001 -0.0002 0.0047 0.0018 -0.0002 8 FE 2px 0.0085 0.0182 0.0053 -0.0005 0.0400 -0.0009 -0.0011 0.0343 0.0134 -0.0013 9 FE 2px 0.0004 -0.0122 0.0042 0.0001 -0.0187 0.0008 -0.0005 0.0266 0.0150 -0.0009 10 FE 2px -0.0110 0.0079 -0.0163 -0.0010 0.5442 -0.0241 0.0210 -1.0366 0.1146 0.0113 11 FE 2px 0.0094 0.0766 -0.0112 0.0083 -1.8981 0.0731 -0.0341 1.4532 -0.7262 -0.0571 12 FE 2pz 0.0012 -0.0003 -0.0009 0.0003 -0.0003 -0.0053 0.0033 -0.0001 -0.0002 -0.0103 13 FE 2pz 0.0087 -0.0022 -0.0066 0.0022 -0.0020 -0.0389 0.0241 -0.0010 -0.0013 -0.0756 14 FE 2pz 0.0028 -0.0007 -0.0022 0.0465 0.0006 0.0207 0.0711 0.0010 -0.0012 -0.0280 15 FE 2pz -0.0222 0.0050 0.0172 -0.4311 -0.0143 -0.4559 -0.7094 0.0004 0.0237 1.1167 16 FE 2pz 0.0111 -0.0025 -0.0089 0.4409 0.0821 2.3207 0.5281 -0.0127 -0.0373 -3.0936 17 FE 3d0 0.9249 -0.2146 -0.7392 -0.0217 -0.0009 -0.0287 -0.0309 0.0007 -0.0004 -0.1106 18 FE 3d0 0.3020 -0.0708 -0.2395 -0.0176 -0.0003 -0.0065 -0.0308 -0.0010 -0.0010 -0.1339 19 FE 3d0 0.0244 -0.0059 -0.0185 0.0940 -0.0142 -0.3653 0.3633 0.0071 0.0033 1.4493 20 FE 3d1+ -0.5110 -1.1039 -0.3192 0.0011 0.0092 -0.0010 0.0028 -0.0434 0.0886 -0.0022 21 FE 3d1+ -0.1455 -0.3045 -0.0937 -0.0010 -0.0336 0.0020 -0.0025 0.0448 0.0262 -0.0013 22 FE 3d1+ 0.0174 0.0992 -0.0071 -0.0037 0.2568 -0.0080 -0.0045 0.1897 -0.1029 0.0200 23 FE 3d2+ -0.6092 0.5774 -0.9320 0.0001 0.0243 -0.0008 0.0000 0.0584 0.0469 -0.0022 24 FE 3d2+ -0.1775 0.1603 -0.2673 -0.0001 0.0165 -0.0002 0.0006 -0.0366 0.0480 -0.0008 25 FE 3d2+ -0.0096 -0.1224 0.0243 -0.0012 -0.0826 0.0051 -0.0150 0.9396 -0.3875 0.0301 26 FE 4f0 -0.0016 0.0006 0.0014 -0.0008 0.0001 0.0007 -0.0014 0.0006 0.0006 0.0039 27 FE 4f1+ 0.0001 -0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0003 28 FE 4f2+ -0.0003 0.0009 -0.0006 0.0001 -0.0001 -0.0003 0.0000 -0.0011 -0.0027 -0.0005 29 FE 4f3+ -0.0001 0.0000 0.0001 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0239 0.0331 -0.0128 0.0153 -0.0054 -0.0224 0.0436 -0.0393 0.0453 -0.0062 31 H1 1s 0.0131 0.0600 -0.0111 -0.0604 -0.0767 0.0320 -0.1823 0.3640 -0.2299 -0.1284 32 H2 1s 0.0225 -0.0438 -0.0242 0.0295 0.0025 -0.0441 0.0830 0.0385 -0.0462 -0.0094 33 H2 1s 0.0007 -0.0636 0.0002 -0.1231 0.0759 0.0577 -0.3518 -0.3836 0.2397 -0.2394 34 O1 1s 0.0103 0.0607 -0.0153 0.0405 -0.0402 -0.0387 0.0616 -0.0499 0.0319 -0.0283 35 O1 1s -0.0254 -0.0909 0.0415 -0.1291 0.2104 0.1183 -0.2289 0.0391 -0.0277 0.0519 36 O1 2px 0.0361 0.0782 -0.0246 -0.0268 0.0635 0.0207 -0.0324 0.1090 -0.1023 -0.0188 37 O1 2px 0.0444 0.0858 -0.0327 0.0026 0.1240 0.0472 0.0087 0.0755 -0.1463 0.0069 38 O1 2px 0.0132 -0.0054 -0.0090 0.2508 0.4240 -0.1214 0.7650 -1.8872 1.3078 -0.0643 39 O23 1s 0.0041 -0.0641 0.0037 0.0789 0.0356 -0.0799 0.1184 0.0512 -0.0342 -0.0585 40 O23 1s -0.0407 0.1059 0.0107 -0.2499 -0.1949 0.2534 -0.4474 -0.0452 0.0340 0.1051 41 O23 2px -0.0974 0.0300 -0.0867 0.0245 0.1060 -0.0254 0.0288 -0.0520 -0.1240 0.0186 42 O23 2px -0.1045 0.0291 -0.0785 -0.0054 0.0702 -0.0519 -0.0129 -0.0899 -0.1824 -0.0052 43 O23 2px -0.0347 -0.0942 0.0118 -0.2523 0.7543 0.0707 -0.7120 -0.4096 0.9325 0.1392 44 O23 2py 0.0224 0.0901 0.0820 0.0450 0.0089 -0.0396 0.0503 0.1551 -0.0465 0.0369 45 O23 2py 0.0090 0.1053 0.0893 -0.0070 0.0959 -0.0925 -0.0204 0.1334 -0.0614 -0.0009 46 O23 2py -0.0096 0.0580 0.0182 -0.4296 0.0636 0.1727 -1.2301 -1.9608 1.0141 0.1135 47 N1 1s 0.0033 0.0203 -0.0013 -0.0609 0.0197 -0.0326 -0.0718 0.0017 0.0126 -0.0294 48 N1 2px -0.0170 -0.0597 0.0001 0.0398 -0.1099 -0.0355 0.0841 -0.1857 -0.2677 -0.0322 49 N1 2px -0.0055 -0.1202 0.0136 -0.0057 -0.0217 -0.2097 0.1475 -0.9366 -0.6446 0.0531 50 N1 2py -0.0134 -0.1035 0.0201 0.0689 0.0403 -0.0691 0.1461 0.0926 0.2479 -0.0853 51 N1 2py -0.0096 -0.1633 0.0099 -0.0094 0.1655 -0.3651 0.2406 0.4724 0.6261 0.0166 52 N1 2pz -0.0029 -0.0892 -0.0010 0.0859 0.0173 0.1610 0.1511 -0.0926 -0.1202 0.3980 53 N1 2pz -0.0283 -0.1311 0.0276 0.0509 0.0919 0.1494 0.1606 -0.2904 -0.3371 1.0183 54 N2 1s -0.0039 -0.0202 0.0016 -0.0304 -0.0219 -0.0154 -0.0361 -0.0046 -0.0123 -0.0142 55 N2 2px -0.0155 -0.1207 0.0135 -0.0393 -0.0169 0.0397 -0.0827 -0.0186 0.0833 0.0542 56 N2 2px -0.0329 -0.1968 0.0324 0.0049 0.1524 0.2030 -0.1348 -0.0696 0.2220 0.0149 57 N2 2pz 0.0202 0.0851 -0.0124 0.0435 -0.0083 0.0824 0.0752 0.0973 0.1250 0.2042 58 N2 2pz 0.0112 0.1353 -0.0139 0.0269 -0.0821 0.0841 0.0770 0.3000 0.3569 0.5275 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0084 0.0053 0.0531 0.0579 0.1274 0.1482 0.1841 0.2129 0.2177 0.2883 1 FE 1s 0.0002 -0.0069 0.0059 0.1765 -0.0008 -0.0111 0.0189 -0.0001 0.0016 0.0003 2 FE 1s 0.0000 0.0174 0.0111 0.3482 -0.0046 -0.0722 0.0293 -0.0020 0.0029 -0.0004 3 FE 1s 0.0020 -0.1442 0.0223 0.6144 0.0111 0.1946 0.0983 0.0078 0.0065 0.0060 4 FE 1s -0.0026 3.3912 -0.1947 -4.2798 -0.4028 -6.1564 1.4253 -0.1106 -0.0148 -0.0930 5 FE 1s 0.0251 -2.0887 0.1276 3.3267 0.1313 1.9873 -0.9265 0.0194 -0.0032 0.0147 6 FE 1s -0.0101 0.1196 -0.0169 -0.6089 0.0208 0.2856 0.2489 0.0125 0.0032 0.0065 7 FE 2px -0.0097 -0.0002 -0.0034 0.0002 -0.0274 0.0013 -0.0001 0.0079 0.0014 0.0174 8 FE 2px -0.0706 -0.0014 -0.0253 0.0012 -0.2006 0.0099 -0.0009 0.0578 0.0100 0.1282 9 FE 2px -0.0250 0.0009 0.0096 0.0001 -0.1547 0.0100 -0.0015 0.0490 0.0573 0.0846 10 FE 2px 0.5632 -0.0060 0.0525 -0.0011 2.4361 -0.1557 0.0235 -0.7362 -1.2058 0.0852 11 FE 2px -2.0736 -0.0049 -1.4709 0.0410 0.0329 0.0302 -0.0084 -0.0035 0.8503 -1.5079 12 FE 2pz 0.0004 0.0144 0.0001 0.0051 0.0021 0.0295 0.0020 0.0005 -0.0003 0.0000 13 FE 2pz 0.0031 0.1055 0.0009 0.0371 0.0156 0.2162 0.0148 0.0039 -0.0020 0.0001 14 FE 2pz 0.0011 0.0030 0.0016 0.0419 0.0090 0.1484 -0.0317 0.0011 -0.0021 0.0007 15 FE 2pz -0.0351 -1.0968 -0.0205 -0.9999 -0.0377 -0.5172 -0.8244 -0.0088 0.0132 0.0213 16 FE 2pz 0.0937 1.2675 -0.0080 0.4311 -0.0515 -0.5982 -0.0031 -0.0154 -0.0046 -0.0095 17 FE 3d0 0.0039 -0.1058 0.0013 0.0543 -0.0063 -0.1020 0.1454 0.0005 0.0029 -0.0003 18 FE 3d0 0.0045 0.0012 -0.0037 -0.0915 -0.0089 -0.1181 0.2321 0.0065 0.0042 -0.0002 19 FE 3d0 -0.0441 -0.1771 0.0488 1.1275 0.0832 1.2485 -4.3758 -0.0849 -0.0657 -0.0114 20 FE 3d1+ -0.0385 -0.0003 -0.0171 -0.0044 -0.0690 0.0079 0.0003 -0.0709 0.0806 -0.0816 21 FE 3d1+ -0.0323 -0.0007 -0.0242 0.0102 0.0980 -0.0034 0.0034 -0.1315 0.0422 -0.0681 22 FE 3d1+ 0.6465 0.0206 0.9459 -0.0283 0.1126 -0.0672 -0.0510 2.0281 0.4811 1.4085 23 FE 3d2+ -0.0464 0.0000 -0.0365 0.0003 0.0374 0.0008 0.0030 -0.1592 0.0190 0.0735 24 FE 3d2+ -0.0528 -0.0010 -0.0669 0.0033 -0.0636 0.0073 0.0026 -0.1471 -0.0739 0.0485 25 FE 3d2+ 0.9040 0.0273 0.9915 -0.0327 0.1939 -0.0648 -0.0649 3.2399 -0.1535 -2.0313 26 FE 4f0 -0.0008 -0.0015 0.0004 0.0037 0.0006 -0.0014 -0.0010 0.0000 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0009 -0.0014 -0.0001 0.0003 0.0004 0.0056 0.0021 28 FE 4f2+ 0.0023 -0.0005 -0.0012 0.0000 0.0025 -0.0004 -0.0004 -0.0024 -0.0040 -0.0056 29 FE 4f3+ 0.0005 0.0021 -0.0001 0.0008 -0.0009 -0.0061 0.0021 -0.0009 0.0002 0.0003 30 H1 1s -0.0096 0.0732 0.0379 -0.0636 0.0191 0.0788 -0.0414 -0.0251 0.1749 -0.0195 31 H1 1s -0.1662 0.2263 0.0611 -0.4672 0.2821 0.8468 -0.2074 -0.0264 2.3596 -0.6908 32 H2 1s 0.0090 0.1432 -0.0445 -0.1214 -0.0051 0.1543 -0.0773 0.0283 -0.1762 0.0236 33 H2 1s 0.1811 0.4128 -0.0991 -0.9068 -0.1340 1.6873 -0.3374 0.0946 -2.3534 0.7681 34 O1 1s 0.0443 0.0207 0.0302 -0.0745 0.0560 0.0697 0.0256 -0.0237 0.0345 -0.0776 35 O1 1s -0.0952 -0.0568 -0.1022 0.2853 -0.5921 -0.6048 -0.0715 0.0847 -0.3394 1.1194 36 O1 2px 0.0159 -0.0838 -0.0730 -0.0645 0.0279 0.0187 0.0267 -0.0398 -0.2277 0.0415 37 O1 2px 0.0508 -0.1840 -0.1677 -0.0090 0.1008 0.0038 -0.0307 -0.1615 -0.7409 -0.0045 38 O1 2px 0.7236 0.8228 0.7523 0.4180 -0.4782 -1.3055 -0.2945 -0.4205 -2.1380 2.0696 39 O23 1s -0.0413 0.0402 -0.0376 -0.1433 -0.0411 0.1444 0.0505 0.0306 -0.0359 0.0791 40 O23 1s 0.0866 -0.1043 0.1254 0.5467 0.4707 -1.2789 -0.1503 -0.1335 0.3469 -1.1483 41 O23 2px -0.1270 0.0816 -0.1526 0.0727 -0.0183 -0.0228 -0.0273 0.2210 -0.0810 0.0832 42 O23 2px -0.1951 0.1774 -0.3282 0.0261 0.0578 -0.0257 0.0326 0.5748 -0.2317 0.0653 43 O23 2px 2.4144 -0.8180 3.0078 -0.5187 -1.0105 1.3047 0.3132 1.5772 -1.6044 1.1633 44 O23 2py 0.0870 0.1449 0.0103 0.1127 0.0330 -0.0315 -0.0349 -0.1722 -0.2103 0.0085 45 O23 2py 0.1669 0.3094 -0.0063 0.0212 0.0706 -0.0165 0.0913 -0.5040 -0.7062 -0.0172 46 O23 2py -0.5345 -1.4901 -0.8731 -0.7050 0.3262 2.2492 0.6083 -1.2397 -1.4982 1.8215 47 N1 1s -0.0165 0.1027 -0.0256 0.0765 -0.0603 0.0408 0.0364 0.0104 -0.0047 -0.0733 48 N1 2px 0.3690 -0.0847 -0.1572 -0.1132 -0.1632 -0.0271 -0.0706 -0.1506 0.0921 0.0314 49 N1 2px 1.0208 -0.2504 -0.8090 -0.3892 -0.6405 -0.2724 -0.9526 -1.9486 0.4666 0.9936 50 N1 2py 0.0250 -0.1426 -0.0613 -0.1998 0.1124 -0.0771 -0.1282 0.1027 -0.0687 -0.0976 51 N1 2py 0.3137 -0.3944 0.1427 -0.7121 1.1992 -0.7037 -1.7414 1.3072 -0.2468 -0.0503 52 N1 2pz -0.1068 -0.0123 0.2223 -0.2226 -0.0306 0.0006 0.2881 -0.0405 -0.1017 -0.1409 53 N1 2pz -0.3302 -0.1823 0.8253 -1.3631 0.3728 -0.6734 2.4373 -0.6682 -0.3660 0.0795 54 N2 1s 0.0180 0.0520 0.0283 0.0369 0.0639 0.0131 0.0180 -0.0093 0.0045 0.0725 55 N2 2px 0.2031 0.0837 -0.1199 0.1211 0.0252 0.0387 0.0727 0.0197 -0.0097 -0.0687 56 N2 2px 0.7876 0.2397 -0.2405 0.4223 0.7896 0.2785 0.9805 0.2344 0.0514 0.4638 57 N2 2pz 0.0867 -0.0053 -0.2302 -0.1001 0.0327 -0.0054 0.1404 0.0490 0.1056 0.1426 58 N2 2pz 0.2771 -0.0878 -0.8840 -0.6393 -0.4256 -0.3101 1.1883 0.7365 0.4156 -0.0723 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3409 0.6516 0.7793 0.8393 0.9056 1.1524 1.1944 1.2355 1.2753 1 FE 1s 0.1196 0.0446 0.0001 0.0016 -0.0007 0.0004 -0.0132 0.0002 0.0005 2 FE 1s 0.2296 0.1861 -0.0017 0.0704 0.0017 0.0027 -0.0312 0.0004 0.0028 3 FE 1s 0.4901 -0.2385 0.0067 -0.2748 -0.0132 -0.0044 -0.0578 0.0006 -0.0052 4 FE 1s -3.6455 2.3021 -0.0410 0.0112 0.0249 0.0073 1.8902 0.0045 0.0076 5 FE 1s -0.2145 -0.4339 0.0086 -0.0252 -0.0096 -0.0097 0.4500 -0.0030 -0.0207 6 FE 1s 0.3105 -0.2137 0.0017 0.0005 0.0011 0.0019 -0.2443 0.0009 0.0059 7 FE 2px -0.0001 -0.0005 -0.0268 0.0004 -0.0141 -0.0116 0.0002 -0.0148 0.0041 8 FE 2px -0.0009 -0.0036 -0.2022 0.0033 -0.1069 -0.0889 0.0015 -0.1136 0.0318 9 FE 2px -0.0039 0.0038 0.1221 -0.0010 0.0519 0.0925 -0.0014 0.0860 -0.0121 10 FE 2px 0.0231 -0.0065 -0.0757 -0.0091 0.0797 -0.8526 0.0089 0.0197 0.3660 11 FE 2px 0.0108 0.0055 0.6091 -0.0176 0.6403 0.4721 -0.0116 0.2972 -0.7168 12 FE 2pz -0.0187 0.0384 -0.0003 -0.0025 0.0000 0.0003 -0.0057 0.0001 0.0001 13 FE 2pz -0.1378 0.2878 -0.0023 -0.0191 0.0003 0.0025 -0.0440 0.0011 0.0006 14 FE 2pz -0.1818 -0.1380 -0.0002 0.1243 0.0024 -0.0027 0.0448 -0.0017 0.0004 15 FE 2pz 2.6405 -0.0673 0.0118 -0.0991 -0.0082 0.0043 -0.9322 0.0012 0.0025 16 FE 2pz -0.3297 -0.5154 -0.0027 -0.7478 -0.0163 0.0043 0.1062 -0.0060 -0.0168 17 FE 3d0 0.0347 -0.2219 0.0073 0.8483 0.0218 -0.0074 0.1075 -0.0008 -0.0050 18 FE 3d0 0.1463 0.3500 -0.0118 -1.5618 -0.0392 0.0113 -0.1294 0.0019 0.0080 19 FE 3d0 -1.8196 -0.6307 0.0090 2.0311 0.0529 -0.0077 -0.2286 -0.0126 -0.0141 20 FE 3d1+ -0.0043 0.0007 0.3361 0.0049 -0.4585 -0.5278 -0.0078 0.0354 -0.1975 21 FE 3d1+ 0.0114 -0.0029 -1.0227 -0.0043 0.8310 1.2749 0.0149 -0.0655 0.4082 22 FE 3d1+ -0.0386 0.0065 1.0845 0.0128 -0.7528 -0.1896 -0.0081 0.4870 -0.2105 23 FE 3d2+ -0.0009 -0.0014 0.0634 0.0175 -0.6178 0.4960 0.0075 0.1124 0.1683 24 FE 3d2+ 0.0025 0.0062 0.1311 -0.0463 1.4272 -1.1645 -0.0175 -0.2557 -0.4103 25 FE 3d2+ 0.0005 -0.0149 -0.5444 0.0653 -2.0497 0.6896 0.0133 0.7417 0.2571 26 FE 4f0 0.0062 -0.0042 0.0006 0.0109 0.0005 0.0004 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0027 0.0030 -0.0003 0.0000 -0.0068 28 FE 4f2+ 0.0004 -0.0001 -0.0005 -0.0001 -0.0035 -0.0073 0.0001 -0.0060 0.0022 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0015 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0281 0.0849 0.1685 -0.0946 0.0365 -0.4626 0.7816 0.0803 0.7322 31 H1 1s 1.4355 -0.3340 -0.1387 0.1159 0.2267 1.2257 -1.4154 -0.0572 -1.5441 32 H2 1s 0.0598 0.1645 -0.1721 -0.1795 -0.0438 0.4514 1.5214 -0.0749 -0.7687 33 H2 1s 2.8965 -0.6705 0.1599 0.2346 -0.2269 -1.2053 -2.7237 0.0499 1.5846 34 O1 1s -0.0290 -0.0140 0.0183 0.0135 -0.0010 -0.1771 0.0198 -0.0157 0.0249 35 O1 1s -0.0592 -0.0334 0.2485 -0.1204 0.0839 -0.0760 0.2263 -0.0109 0.3275 36 O1 2px -0.2477 0.0916 0.0836 -0.0384 -0.0659 -0.0041 -0.2675 0.0588 -0.3787 37 O1 2px -0.7135 0.0322 0.1114 0.0997 0.0148 -0.5111 0.2423 -0.1449 0.2816 38 O1 2px -1.4542 0.2708 -0.0088 0.1319 -0.0650 -1.0977 0.8162 -0.1286 1.0737 39 O23 1s -0.0593 -0.0281 -0.0196 0.0299 0.0051 0.1767 0.0414 0.0154 -0.0238 40 O23 1s -0.0814 -0.0804 -0.2449 -0.2335 -0.0931 0.0697 0.4330 0.0121 -0.3413 41 O23 2px 0.2454 -0.0896 -0.2241 0.0342 0.2076 -0.0425 0.2527 0.0465 -0.1767 42 O23 2px 0.7196 -0.0343 0.3439 -0.1020 -0.1885 -0.1399 -0.2315 0.0256 0.1130 43 O23 2px 1.4267 -0.2763 -0.5862 -0.0918 -1.5181 -0.5041 -0.7723 0.0010 0.9250 44 O23 2py 0.4277 -0.1528 0.2320 0.0672 -0.1950 0.0104 0.4340 0.0424 -0.3445 45 O23 2py 1.2602 -0.0639 -0.0587 -0.1843 0.1081 -0.5054 -0.3936 -0.1797 0.2486 46 O23 2py 2.5053 -0.4583 0.3491 -0.2642 0.7778 -0.9646 -1.3666 -0.1474 0.7397 47 N1 1s -0.0275 0.1290 -0.1234 0.0433 -0.0516 -0.0193 -0.0024 -0.0130 0.0130 48 N1 2px -0.0893 -0.5754 0.0366 -0.1435 0.2368 0.0187 -0.0409 1.2778 -0.7871 49 N1 2px 0.0374 0.5071 -0.8093 0.3748 0.2540 0.0343 -0.1138 -1.2173 0.6932 50 N1 2py -0.1544 -0.9929 0.6993 -0.2470 0.1739 0.3855 -0.0555 -1.0334 0.0686 51 N1 2py 0.0613 0.8735 -0.7417 0.6802 -0.7252 -0.0796 -0.1984 0.8534 0.2531 52 N1 2pz -0.0768 -0.5056 0.3966 -0.2477 0.2172 0.2576 0.2253 0.5609 0.4523 53 N1 2pz 0.7850 1.4625 -0.8191 -0.0512 -0.1919 -0.1408 0.0014 -0.5112 -0.0998 54 N2 1s -0.0149 0.0661 0.1224 0.0188 0.0522 0.0186 -0.0013 0.0130 -0.0122 55 N2 2px 0.0895 0.5817 0.6162 0.1314 0.2695 0.3379 0.0364 -0.2629 -0.3538 56 N2 2px -0.0369 -0.5193 -1.0401 -0.3598 -0.5270 -0.0517 0.1227 0.1393 0.5744 57 N2 2pz -0.0414 -0.2569 -0.3937 -0.1156 -0.2228 -0.2544 0.1062 -0.5723 -0.4908 58 N2 2pz 0.3770 0.7412 0.8059 -0.0375 0.1859 0.1406 -0.0046 0.5303 0.1479 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1099 -1.5327 -0.9063 -0.7962 -0.7492 -0.7160 -0.9789 -1.0357 -0.1546 -0.0703 1 FE 2py -0.1580 -0.0091 0.0131 -0.0112 -0.0052 0.0001 0.0023 0.0013 0.0055 -0.0048 2 FE 2py -1.0478 -0.0635 0.0936 -0.0804 -0.0369 0.0006 0.0165 0.0093 0.0399 -0.0347 3 FE 2py -0.5507 -0.0196 0.0320 -0.0631 -0.0523 0.0028 -0.0126 0.0018 -0.0189 -0.0270 4 FE 2py -0.0050 0.0471 -0.0755 0.1065 0.0657 -0.0026 0.0093 -0.0169 0.5497 1.0329 5 FE 2py -0.0002 -0.0026 -0.0071 0.2124 0.2224 -0.0138 0.0708 0.0022 -1.9039 -1.4184 6 FE 3d2- -0.0010 -0.0199 0.0414 0.0898 -0.0304 0.0056 -0.6973 1.0603 -0.0223 0.0555 7 FE 3d2- -0.0005 -0.0173 0.0172 0.0852 -0.0073 0.0034 -0.1810 0.2849 -0.0162 -0.0364 8 FE 3d2- 0.0012 -0.0076 0.0440 0.1681 0.1523 -0.0092 0.1145 -0.0078 0.0892 0.9304 9 FE 3d1- -0.0012 -0.0317 0.1218 0.0477 0.0806 -0.0061 -1.0767 -0.6820 0.0090 0.0388 10 FE 3d1- -0.0005 -0.0307 0.0648 0.0630 0.0934 -0.0066 -0.2731 -0.1802 -0.0335 -0.0469 11 FE 3d1- -0.0017 0.0009 0.0280 0.1373 0.1518 -0.0098 0.0927 0.0167 0.2555 -0.1890 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0001 -0.0035 0.0002 0.0000 0.0000 0.0002 13 FE 4f2- -0.0004 0.0017 -0.0023 -0.0016 0.0037 -0.0005 -0.0010 0.0006 0.0000 -0.0010 14 FE 4f1- 0.0006 0.0011 -0.0035 0.0002 0.0000 0.0000 -0.0004 0.0002 -0.0001 0.0012 15 H2 1s -0.0003 -0.1727 -0.3289 -0.0252 0.0728 -0.0069 -0.0564 -0.0134 0.0068 -0.0652 16 H2 1s -0.0012 -0.0214 -0.1362 -0.1577 -0.0967 0.0041 -0.0971 -0.0069 0.1335 0.6350 17 O1 2py -0.0008 0.0039 -0.0759 0.3065 -0.3904 -0.3118 -0.0028 -0.0755 0.0514 0.0729 18 O1 2py -0.0017 0.0013 -0.0587 0.2430 -0.3379 -0.2633 -0.0075 -0.0754 0.0082 0.0873 19 O1 2py -0.0002 0.0008 -0.0113 -0.0864 -0.1968 -0.0708 -0.0577 -0.0094 0.3539 -0.3794 20 O23 1s -0.0067 0.6251 -0.0954 -0.0522 0.0162 -0.0039 -0.1022 -0.0010 0.0657 -0.0858 21 O23 1s 0.0103 -0.7350 0.1696 -0.0059 -0.1781 0.0169 0.1571 -0.0109 -0.3552 0.0716 22 O23 2px 0.0040 0.0236 0.4075 -0.1996 0.1869 -0.6462 0.0684 0.0747 0.0085 -0.1528 23 O23 2px 0.0033 0.0024 0.3365 -0.1825 0.1401 -0.5445 0.0799 0.0744 0.0972 -0.1333 24 O23 2px 0.0001 0.0105 0.0632 -0.0055 0.0559 -0.1549 0.0471 0.0086 0.0729 1.9210 25 O23 2py 0.0053 0.0508 0.5577 0.1980 -0.2578 0.3885 0.1127 -0.0213 0.1175 -0.1221 26 O23 2py 0.0019 0.0089 0.4679 0.1110 -0.2640 0.3303 0.1234 -0.0214 0.1845 -0.0611 27 O23 2py 0.0000 0.0198 0.0890 -0.1995 -0.2482 0.1028 -0.0336 -0.0035 0.8345 2.6007 28 N1 1s -0.0028 -0.0014 0.0098 0.1433 0.1316 -0.0076 0.0318 0.0047 0.0369 -0.0069 29 N1 2px 0.0020 0.0003 -0.0230 -0.3651 -0.3355 0.0148 -0.0967 -0.0028 0.0422 -0.0950 30 N1 2px 0.0015 0.0041 -0.0299 -0.3848 -0.3365 0.0218 -0.1468 -0.0115 0.1771 -0.4788 31 N1 2py 0.0032 0.0018 -0.0402 -0.6261 -0.5679 0.0356 -0.1659 -0.0173 -0.0608 0.0845 32 N1 2py 0.0049 -0.0094 -0.0340 -0.7717 -0.6964 0.0386 -0.2784 -0.0175 0.1890 0.3980 33 N1 2pz 0.0028 0.0006 -0.0299 -0.5279 -0.4650 0.0264 -0.1374 -0.0170 0.0196 0.1687 34 N1 2pz 0.0033 -0.0010 -0.0371 -0.5560 -0.5355 0.0321 -0.2126 -0.0132 0.1488 0.5215 35 N2 2py -0.0001 0.0006 -0.0003 0.0032 0.0056 -0.0032 0.0007 -0.0062 -0.0674 0.1258 36 N2 2py 0.0013 -0.0083 0.0090 -0.0533 -0.0568 0.0050 -0.0122 0.0012 -0.0599 0.6189 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0088 -0.0013 0.0533 0.0731 0.1269 0.2106 0.2196 0.2884 0.7798 1 FE 2py -0.0018 -0.0097 0.0007 -0.0032 0.0000 0.0275 0.0079 -0.0011 0.0172 0.0266 2 FE 2py -0.0131 -0.0709 0.0048 -0.0236 -0.0003 0.2018 0.0577 -0.0076 0.1270 0.2007 3 FE 2py -0.0144 -0.0248 0.0019 0.0104 0.0002 0.1551 0.0518 -0.0548 0.0829 -0.1221 4 FE 2py -0.1368 0.5709 -0.0387 0.0416 -0.0022 -2.4483 -0.7737 1.1619 0.1068 0.0783 5 FE 2py 0.7394 -2.1007 0.1144 -1.4566 -0.0325 -0.0284 0.0103 -0.8346 -1.5127 -0.6053 6 FE 3d2- 0.0419 0.0424 -0.0026 0.0340 0.0007 0.0368 0.1487 0.0254 -0.0713 0.0645 7 FE 3d2- 0.0496 0.0518 -0.0036 0.0650 0.0017 -0.0644 0.1497 -0.0665 -0.0506 0.1241 8 FE 3d2- -0.4238 -0.8994 0.0574 -0.9744 -0.0290 0.1894 -3.2108 -0.3155 2.0708 -0.5373 9 FE 3d1- -0.0833 -0.0349 0.0027 -0.0150 -0.0004 0.0652 -0.0647 -0.0791 -0.0784 -0.3308 10 FE 3d1- -0.0237 -0.0316 0.0018 -0.0248 -0.0004 -0.0985 -0.1279 -0.0472 -0.0627 1.0295 11 FE 3d1- 0.1182 0.6499 -0.0382 0.9331 0.0230 -0.1020 2.0708 -0.3953 1.3792 -1.0917 12 FE 4f3- -0.0005 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0001 0.0004 -0.0007 0.0022 0.0023 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0023 0.0002 0.0015 0.0000 0.0020 -0.0001 -0.0062 0.0018 -0.0039 15 H2 1s 0.0802 0.0145 -0.0016 -0.0684 -0.0014 0.0250 0.0311 0.3041 0.0379 0.2931 16 H2 1s -0.4277 0.3014 -0.0164 -0.1129 -0.0038 0.3950 -0.0944 4.0814 1.2626 -0.2542 17 O1 2py 0.0471 -0.0946 -0.0621 -0.0801 0.0651 0.0211 0.1632 -0.0124 0.0382 0.1827 18 O1 2py 0.0710 -0.1571 -0.1356 -0.1651 0.2000 -0.0048 0.4348 -0.0667 0.0311 -0.1930 19 O1 2py -0.1503 1.4170 0.5807 1.7728 -1.2676 0.5940 1.1348 0.4195 0.0415 0.3915 20 O23 1s 0.0584 -0.0753 0.0041 -0.0549 -0.0010 0.0870 0.0417 0.0629 0.1331 0.0319 21 O23 1s -0.0524 0.1626 -0.0117 0.1829 0.0055 -0.9651 -0.1644 -0.5952 -1.9584 0.4300 22 O23 2px 0.0493 0.0825 -0.1210 0.0039 0.1162 -0.0398 -0.1830 0.2041 0.0056 -0.2292 23 O23 2px 0.0643 0.1551 -0.2600 -0.0129 0.3552 -0.0810 -0.5449 0.6893 -0.0185 0.0626 24 O23 2px -1.0531 -0.4712 1.1742 -0.8007 -2.3008 -0.1840 -1.3664 1.4466 1.7928 -0.3342 25 O23 2py 0.1800 -0.0218 0.0668 -0.1440 -0.0705 -0.0273 0.0069 0.3293 0.0870 -0.0380 26 O23 2py 0.2548 0.0053 0.1409 -0.3259 -0.2127 -0.1528 -0.0697 1.0608 0.0281 -0.2689 27 O23 2py -2.1259 1.7821 -0.7448 1.9799 1.3565 0.8803 -0.1074 3.3420 3.1945 0.1952 28 N1 1s -0.0217 -0.0308 0.0022 -0.0465 -0.0009 0.1091 0.0139 0.0096 -0.1266 0.2119 29 N1 2px -0.2436 0.0456 0.3512 -0.0641 0.3085 -0.1198 0.1031 0.0720 -0.0981 -0.6937 30 N1 2px -0.6019 0.3811 1.0029 0.1179 1.2960 -1.2424 1.3507 0.2882 -0.0543 0.7344 31 N1 2py -0.0194 0.3806 -0.2272 -0.2153 -0.1841 0.0250 -0.0256 -0.0160 -0.0813 -0.8321 32 N1 2py -0.0781 1.3499 -0.6756 -0.6038 -0.7601 -0.8107 -0.3311 -0.2355 0.9533 1.6564 33 N1 2pz 0.2074 -0.1580 0.0095 0.3973 0.0084 0.0507 -0.0921 0.1777 -0.2437 -0.6798 34 N1 2pz 0.5858 -0.4940 0.0294 1.5065 0.0325 -0.7265 -1.2617 0.6263 0.1529 1.4041 35 N2 2py 0.2053 0.1867 0.1933 -0.0666 0.1766 0.1145 -0.1019 -0.0703 0.0447 0.1851 36 N2 2py 0.4940 0.4475 0.5681 -0.4620 0.7293 0.6646 -1.3346 -0.3664 0.5247 0.1906 Orbital 21 22 23 24 25 26 Energy 0.9061 1.1561 1.2349 1.2649 1.2774 1.2931 1 FE 2py 0.0144 -0.0115 -0.0148 0.0000 0.0033 0.0002 2 FE 2py 0.1091 -0.0883 -0.1137 -0.0001 0.0257 0.0012 3 FE 2py -0.0528 0.0926 0.0858 -0.0024 -0.0067 0.0006 4 FE 2py -0.0788 -0.8581 0.0133 0.0071 0.3467 0.0011 5 FE 2py -0.6452 0.4695 0.3134 -0.0063 -0.7091 -0.0112 6 FE 3d2- -0.6023 -0.4884 -0.1125 -0.0054 -0.1670 -0.0001 7 FE 3d2- 1.4236 1.1685 0.2595 0.0126 0.4160 0.0014 8 FE 3d2- -2.0462 -0.6895 -0.7456 0.0377 -0.2555 -0.0246 9 FE 3d1- 0.4491 -0.5145 0.0345 0.0114 -0.1907 -0.0112 10 FE 3d1- -0.8350 1.2708 -0.0667 -0.0321 0.4075 0.0290 11 FE 3d1- 0.7506 -0.1888 0.4889 -0.0105 -0.1993 -0.0062 12 FE 4f3- 0.0001 -0.0004 0.0001 -0.0187 -0.0001 0.0011 13 FE 4f2- -0.0037 0.0074 0.0060 0.0009 -0.0015 -0.0001 14 FE 4f1- 0.0023 0.0027 0.0000 -0.0002 -0.0065 0.0000 15 H2 1s 0.0671 0.8082 -0.1127 0.0329 -1.2640 -0.0423 16 H2 1s 0.3979 -2.1353 0.0537 -0.0470 2.6138 0.0811 17 O1 2py -0.1633 -0.0271 0.0146 0.5935 0.0318 -0.1987 18 O1 2py 0.1282 0.0787 0.0589 -0.8040 -0.0411 0.2517 19 O1 2py 0.9823 0.0261 0.0491 0.6008 0.2540 0.0787 20 O23 1s -0.0045 0.3067 0.0298 -0.0097 -0.0415 0.0043 21 O23 1s 0.1505 0.1292 0.0292 0.0067 -0.5670 -0.0134 22 O23 2px 0.1947 0.0157 0.0504 0.9374 -0.3071 -0.2987 23 O23 2px -0.1128 -0.5070 -0.1903 -1.2314 0.2054 0.3534 24 O23 2px -0.7878 -0.9809 -0.1521 1.0001 0.7204 0.1530 25 O23 2py 0.0194 -0.0161 0.0946 -0.5270 -0.5583 0.1497 26 O23 2py 0.0496 -0.7352 -0.1811 0.7202 0.3919 -0.1979 27 O23 2py 0.6089 -1.6364 -0.2099 -0.5966 1.6920 -0.0320 28 N1 1s 0.0915 -0.0323 -0.0235 -0.0020 0.0211 0.0018 29 N1 2px -0.1811 0.3885 -1.0126 0.4476 0.0211 1.3431 30 N1 2px 0.7445 -0.0821 0.8344 -0.4823 0.2781 -1.0473 31 N1 2py -0.4460 0.4549 0.0915 -0.2231 -0.7406 -0.7771 32 N1 2py 0.6182 -0.0495 -0.2414 0.2238 1.0065 0.6333 33 N1 2pz -0.3908 0.4369 0.9643 -0.0225 0.8749 -0.0113 34 N1 2pz 0.3319 -0.2379 -0.8959 0.0285 -0.2705 0.0128 35 N2 2py -0.0667 -0.1097 0.9604 0.2413 -0.4192 0.7565 36 N2 2py -0.3347 0.0477 -0.8762 -0.2376 0.2834 -0.6123 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6796 -3.1158 -3.1074 -0.8757 -0.7882 -0.7768 -0.7512 -0.9857 -0.8065 -0.9362 1 FE 1s -0.6131 -0.0006 0.0005 -0.0962 0.0000 -0.0015 -0.0179 -0.0016 0.0011 0.0063 2 FE 1s -1.0872 0.0006 0.0002 -0.2026 0.0000 -0.0031 -0.0395 -0.0029 0.0019 0.0100 3 FE 1s -0.7210 -0.0072 0.0033 -0.1916 -0.0003 -0.0032 -0.0397 -0.0067 0.0048 0.0330 4 FE 1s -0.0270 0.0195 -0.0083 0.1354 0.0441 0.0045 0.5315 0.0368 -0.0244 -0.1726 5 FE 1s 0.0261 0.0173 -0.0070 0.2345 -0.1114 0.0011 -1.1989 -0.0205 0.0128 0.0915 6 FE 1s 0.0003 0.0048 -0.0021 -0.0999 0.0082 -0.0017 0.0752 0.0020 -0.0014 -0.0102 7 FE 2px 0.0000 -0.0665 -0.1432 -0.0002 -0.0187 -0.0062 0.0017 0.0025 -0.0001 0.0005 8 FE 2px -0.0003 -0.4413 -0.9501 -0.0017 -0.1338 -0.0441 0.0121 0.0183 -0.0008 0.0036 9 FE 2px -0.0002 -0.2326 -0.5006 -0.0001 -0.0556 -0.0524 0.0049 -0.0081 -0.0041 -0.0009 10 FE 2px 0.0000 0.0000 -0.0014 0.0048 0.1914 -0.0862 -0.0168 -0.0986 -0.0078 -0.0177 11 FE 2px 0.0001 0.0005 0.0010 -0.0047 0.1361 0.4145 -0.0131 0.1042 0.0250 0.0163 12 FE 2pz 0.0000 0.1432 -0.0665 -0.0048 0.0013 -0.0001 0.0142 -0.0001 0.0001 0.0008 13 FE 2pz 0.0001 0.9496 -0.4410 -0.0342 0.0093 -0.0006 0.1014 -0.0010 0.0007 0.0053 14 FE 2pz -0.0005 0.5036 -0.2338 -0.0658 0.0096 -0.0010 0.0954 0.0013 -0.0010 -0.0066 15 FE 2pz 0.0052 -0.0182 0.0073 0.3769 -0.0637 0.0055 -0.6447 -0.0310 0.0214 0.1529 16 FE 2pz -0.0058 -0.0089 0.0037 0.2299 -0.0058 0.0043 -0.0239 -0.0014 0.0012 0.0093 17 FE 3d0 -0.0013 -0.0003 0.0001 -0.0346 -0.0069 -0.0020 -0.0934 0.2369 -0.1718 -1.2214 18 FE 3d0 -0.0016 0.0051 -0.0023 -0.0271 -0.0014 -0.0011 -0.0249 0.0766 -0.0552 -0.3962 19 FE 3d0 -0.0040 0.0119 -0.0051 -0.3217 0.0497 -0.0048 0.4994 0.0161 -0.0110 -0.0802 20 FE 3d1+ 0.0000 -0.0009 -0.0018 -0.0034 -0.0698 0.1263 0.0060 -0.8701 -0.9014 -0.0423 21 FE 3d1+ 0.0001 -0.0009 -0.0018 -0.0025 -0.0237 0.1288 0.0019 -0.2514 -0.2839 -0.0088 22 FE 3d1+ 0.0001 -0.0013 -0.0023 -0.0071 0.0542 0.4341 -0.0058 0.2097 0.0477 0.0338 23 FE 3d2+ -0.0001 0.0002 0.0006 0.0032 0.0934 -0.1041 -0.0092 0.8782 -0.8375 0.2878 24 FE 3d2+ -0.0007 0.0001 0.0002 0.0011 0.0406 -0.0970 -0.0039 0.2470 -0.2600 0.0852 25 FE 3d2+ 0.0002 0.0010 0.0019 0.0002 0.0632 0.0190 -0.0057 -0.0263 0.0046 -0.0054 26 FE 4f0 0.0003 0.0004 -0.0002 0.0012 0.0005 0.0012 0.0035 0.0003 0.0000 -0.0005 27 FE 4f1+ 0.0000 -0.0004 -0.0009 -0.0005 -0.0007 0.0005 0.0005 0.0005 0.0000 0.0001 28 FE 4f2+ 0.0000 0.0005 0.0002 0.0007 -0.0030 -0.0002 -0.0003 0.0006 -0.0001 0.0003 29 FE 4f3+ 0.0001 -0.0005 -0.0002 0.0011 0.0003 0.0000 0.0033 0.0001 -0.0001 -0.0007 30 O1 2pz -0.0007 -0.0035 -0.0027 0.1820 0.4602 -0.1432 0.2337 -0.0985 0.0028 -0.0705 31 O1 2pz 0.0002 -0.0034 -0.0027 0.1483 0.3881 -0.0818 0.1890 -0.0992 0.0027 -0.0644 32 O1 2pz -0.0017 0.0021 -0.0016 -0.1759 0.0327 -0.2141 0.3531 -0.0707 -0.0249 -0.0545 33 O23 2pz -0.0012 -0.0023 0.0055 0.3327 -0.3969 0.1528 0.5829 0.1273 -0.0239 -0.0751 34 O23 2pz 0.0003 -0.0018 0.0048 0.2720 -0.3371 0.0895 0.4763 0.1240 -0.0213 -0.0633 35 O23 2pz -0.0030 0.0050 -0.0015 -0.3639 0.0712 0.2060 0.7029 0.0958 0.0076 -0.0711 36 N1 1s -0.0021 0.0018 -0.0025 0.1143 0.0199 0.1116 -0.1021 0.0195 0.0054 0.0111 37 N1 2px -0.0002 -0.0013 0.0016 -0.2784 -0.0382 -0.2716 0.2522 -0.0581 -0.0258 -0.0237 38 N1 2px 0.0004 -0.0002 0.0024 -0.2659 -0.1513 -0.4970 0.2840 -0.1532 -0.0358 -0.0513 39 N1 2py -0.0003 -0.0021 0.0032 -0.4822 -0.0964 -0.4804 0.4392 -0.0997 -0.0164 -0.0449 40 N1 2py 0.0009 -0.0007 0.0032 -0.4640 -0.0571 -0.4515 0.4723 -0.1326 -0.0374 -0.0666 41 N1 2pz -0.0003 -0.0015 0.0025 -0.3917 -0.0794 -0.3945 0.3418 -0.0776 -0.0273 -0.0489 42 N1 2pz 0.0017 -0.0038 0.0041 -0.4221 -0.0787 -0.4794 0.4301 -0.1510 -0.0372 -0.0510 43 N2 1s -0.0011 0.0018 0.0008 0.0591 -0.0362 -0.1089 -0.0467 -0.0218 -0.0038 0.0005 44 N2 2px -0.0001 0.0024 0.0011 0.2881 -0.1829 -0.5384 -0.2312 -0.1247 -0.0206 -0.0044 45 N2 2px -0.0006 0.0023 0.0025 0.2790 -0.2106 -0.6274 -0.2499 -0.2070 -0.0396 -0.0070 46 N2 2pz 0.0000 -0.0016 -0.0009 -0.2025 0.1338 0.3848 0.1546 0.0881 0.0198 -0.0051 47 N2 2pz 0.0010 -0.0032 -0.0008 -0.2202 0.1457 0.4693 0.1974 0.1589 0.0318 0.0123 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1794 -0.1372 -0.1044 -0.0338 -0.0259 -0.0014 -0.0007 0.0706 0.0840 0.1364 1 FE 1s -0.0148 0.0001 -0.0097 -0.0005 -0.0058 0.0271 0.0153 0.1687 -0.0007 -0.0012 2 FE 1s -0.0296 0.0002 -0.0169 -0.0009 0.0021 0.0602 0.0339 0.3224 -0.0012 -0.0020 3 FE 1s -0.0480 0.0002 -0.0434 -0.0028 -0.0727 0.0719 0.0404 0.6335 -0.0036 -0.0063 4 FE 1s 0.4254 -0.0022 0.5203 0.0140 0.9661 0.5504 0.3107 -4.5147 0.0224 0.0427 5 FE 1s -6.6749 -0.0133 -7.7754 0.2292 5.7914 -11.6242 -6.5766 1.2501 0.2272 0.3291 6 FE 1s 0.9118 0.0266 -8.2409 0.0896 3.3205 -3.9476 -2.2233 0.2939 0.0222 0.0348 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 0.0012 -0.0024 -0.0002 -0.0137 -0.0221 8 FE 2px 0.0002 -0.0181 0.0000 -0.0067 0.0001 0.0091 -0.0175 -0.0015 -0.1001 -0.1622 9 FE 2px -0.0001 -0.0127 -0.0001 -0.0321 0.0004 -0.0152 0.0263 -0.0004 -0.0967 -0.1011 10 FE 2px -0.0014 0.1897 0.0005 0.6203 -0.0057 0.3319 -0.5635 0.0183 2.3420 1.6578 11 FE 2px -0.0099 4.1478 0.0191 2.3702 -0.0149 1.0020 -1.7442 -0.0063 0.8897 -2.5162 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0003 0.0090 0.0051 0.0123 0.0002 0.0003 13 FE 2pz -0.0359 0.0002 -0.0222 -0.0003 -0.0025 0.0660 0.0373 0.0897 0.0012 0.0023 14 FE 2pz 0.0227 0.0001 0.0174 0.0005 -0.0109 -0.0714 -0.0405 0.0346 0.0013 0.0021 15 FE 2pz -0.3354 -0.0029 -0.2478 -0.0114 0.0065 1.2309 0.7011 -1.4778 -0.0449 -0.0701 16 FE 2pz 3.3017 0.0003 5.0993 -0.1201 -3.1614 6.9559 3.9285 -0.4463 -0.0705 -0.0973 17 FE 3d0 -0.0366 0.0002 -0.0406 -0.0011 -0.0827 0.0594 0.0338 -0.0186 0.0004 0.0011 18 FE 3d0 0.0015 0.0001 -0.0082 -0.0009 -0.0466 -0.0128 -0.0071 -0.0313 0.0012 0.0010 19 FE 3d0 0.5628 0.0032 0.4784 0.0030 -0.3862 -1.9789 -1.1254 0.9436 0.0150 0.0095 20 FE 3d1+ 0.0006 -0.0550 0.0001 0.0585 -0.0006 0.0032 -0.0063 -0.0051 -0.0067 -0.0899 21 FE 3d1+ -0.0004 -0.0052 -0.0003 0.0433 -0.0012 0.0019 -0.0007 0.0093 -0.0013 0.0462 22 FE 3d1+ -0.0003 -0.6857 -0.0035 -0.5061 0.0109 -0.1067 0.1918 0.0049 0.0859 0.1058 23 FE 3d2+ 0.0001 0.0086 0.0002 0.0958 -0.0016 -0.0083 0.0162 -0.0005 -0.0038 0.0637 24 FE 3d2+ 0.0002 -0.0181 0.0001 0.0322 -0.0001 -0.0045 0.0081 0.0012 -0.0027 0.0126 25 FE 3d2+ -0.0011 0.4685 0.0034 0.2409 0.0062 0.1734 -0.3026 0.0050 0.3174 -1.0678 26 FE 4f0 0.0001 -0.0001 0.0007 0.0010 0.0028 -0.0003 -0.0007 -0.0001 -0.0003 0.0007 27 FE 4f1+ 0.0001 0.0000 0.0001 -0.0014 0.0001 0.0010 -0.0027 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0002 -0.0024 -0.0007 -0.0010 0.0018 -0.0003 0.0005 0.0019 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 0.0004 0.0017 0.0007 -0.0001 30 O1 2pz -0.0286 -0.0595 -0.0018 0.0455 0.0766 0.0974 -0.0490 0.0720 0.0544 -0.1218 31 O1 2pz -0.0430 -0.0733 -0.0086 0.0479 0.1230 0.1723 -0.0444 0.0651 0.1460 -0.2794 32 O1 2pz 0.4422 -0.5539 0.3778 -0.7549 -0.7778 -1.3587 0.4081 0.8795 -2.4796 1.0609 33 O23 2pz -0.0572 0.0586 -0.0029 -0.0445 0.1530 0.0596 0.1367 0.1443 -0.0558 0.1187 34 O23 2pz -0.0859 0.0726 -0.0159 -0.0473 0.2464 0.1605 0.2325 0.1306 -0.1488 0.2774 35 O23 2pz 0.8760 0.5622 0.7638 0.7256 -1.5498 -1.1734 -1.8412 1.7833 2.4401 -1.1413 36 N1 1s -0.0498 -0.0112 -0.0334 0.0052 0.0266 0.1030 0.0450 0.0983 -0.0208 -0.0939 37 N1 2px 0.0048 0.1098 0.0084 -0.3612 -0.0852 -0.2160 0.2177 -0.1399 0.3193 -0.0712 38 N1 2px -0.0001 0.0143 0.0049 -1.0721 -0.3116 -0.6726 0.6706 -0.6550 1.5279 -0.0224 39 N1 2py 0.0099 -0.0934 0.0144 0.2483 -0.1601 -0.1661 0.0200 -0.2410 -0.1046 0.0351 40 N1 2py 0.0035 -0.2822 0.0115 0.8063 -0.5723 -0.4944 0.0051 -1.1232 -0.2015 0.6057 41 N1 2pz 0.1209 -0.0146 0.1813 -0.1613 0.3203 -0.1745 -0.3213 -0.0756 -0.0775 0.0947 42 N1 2pz 0.0096 -0.0981 0.1681 -0.4318 0.9173 -0.3432 -0.9314 -0.5639 -0.2133 1.0696 43 N2 1s -0.0252 0.0114 -0.0168 -0.0063 0.0132 0.0433 0.0380 0.0498 0.0194 0.0928 44 N2 2px -0.0052 -0.0257 -0.0082 0.0346 0.0900 -0.0460 0.2435 0.1402 0.0667 -0.0072 45 N2 2px 0.0001 -0.2377 -0.0063 0.1689 0.3234 -0.1089 0.7117 0.6629 0.5857 0.5221 46 N2 2pz 0.0613 0.0132 0.0919 0.1710 0.1584 -0.2293 0.0936 -0.0371 0.0769 -0.0938 47 N2 2pz 0.0066 0.0934 0.0880 0.4599 0.4567 -0.6431 0.3780 -0.2848 0.2004 -1.0799 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1696 0.2092 0.2657 0.3383 0.3436 0.7408 0.7869 0.9700 1.2062 1.2193 1 FE 1s -0.0461 0.0463 -0.0001 0.1440 0.0508 -0.0002 0.0109 -0.0011 0.0263 0.1184 2 FE 1s -0.1059 0.0557 -0.0003 0.2808 0.0999 0.0012 -0.0769 -0.0004 0.0738 0.3211 3 FE 1s -0.1009 0.3272 0.0007 0.5710 0.1987 -0.0092 0.4920 -0.0102 0.0381 0.2102 4 FE 1s -0.5914 -3.9242 -0.0084 -3.4309 -1.1927 0.0818 -3.7021 0.0526 -0.4347 -2.1596 5 FE 1s -27.1175 29.5963 -0.0795 -5.6651 -2.1850 -0.2672 9.9300 -0.0262 -1.1862 -4.8649 6 FE 1s -2.2201 1.3883 -0.0115 -0.9745 -0.3541 0.0033 -0.2628 0.0049 0.0676 0.3829 7 FE 2px 0.0000 -0.0001 -0.0092 0.0112 -0.0314 -0.0262 -0.0005 0.0058 -0.0046 0.0010 8 FE 2px -0.0004 -0.0005 -0.0677 0.0830 -0.2319 -0.1971 -0.0037 0.0436 -0.0348 0.0074 9 FE 2px -0.0013 0.0004 -0.0825 0.0712 -0.2092 0.1111 -0.0004 -0.0042 0.0773 -0.0163 10 FE 2px 0.0115 0.0021 1.6334 -1.4993 4.2865 -0.8251 -0.0079 -0.5024 -0.4451 0.0803 11 FE 2px -0.0177 0.0098 0.8819 -0.6254 1.7217 1.2182 0.0367 0.0890 0.3664 -0.0761 12 FE 2pz -0.0113 0.0122 -0.0001 -0.0232 -0.0079 0.0012 -0.0401 0.0003 -0.0013 -0.0057 13 FE 2pz -0.0830 0.0896 -0.0006 -0.1707 -0.0583 0.0088 -0.3025 0.0026 -0.0098 -0.0434 14 FE 2pz -0.1576 0.0335 -0.0025 -0.2734 -0.0990 -0.0042 0.0886 0.0008 -0.0365 -0.1647 15 FE 2pz 4.8231 0.7407 0.0518 6.4690 2.2885 -0.0351 1.9484 -0.0414 0.7907 3.6492 16 FE 2pz 7.3629 -6.6927 0.0249 1.9343 0.7266 0.0177 -0.5411 -0.0050 0.1542 0.5171 17 FE 3d0 0.0209 0.1155 -0.0008 -0.1900 -0.0676 0.0006 -0.1414 0.0001 0.1534 0.6745 18 FE 3d0 -0.0134 0.1557 0.0014 -0.0479 -0.0167 -0.0010 0.2803 0.0047 -0.4272 -1.8862 19 FE 3d0 -2.5109 -8.2244 -0.0301 -1.9891 -0.6745 0.0943 -3.9690 0.0244 0.1220 0.3363 20 FE 3d1+ 0.0006 -0.0008 -0.1275 -0.0077 0.0053 0.2447 0.0045 -0.3663 -0.7279 0.1555 21 FE 3d1+ -0.0013 0.0029 -0.0729 -0.0194 0.0951 -0.8025 -0.0176 0.8008 1.6364 -0.3478 22 FE 3d1+ 0.0032 -0.0210 3.0825 1.5230 -4.4167 1.6202 0.0287 -1.3082 -0.5655 0.1356 23 FE 3d2+ 0.0012 0.0002 -0.1498 -0.0063 0.0165 -0.1395 -0.0078 -0.7552 0.3310 -0.0711 24 FE 3d2+ -0.0004 -0.0006 -0.1764 0.0044 0.0020 0.4717 0.0214 1.6232 -0.7207 0.1519 25 FE 3d2+ -0.0205 -0.0045 4.9982 -0.1488 0.3003 0.0767 -0.0043 -2.0253 -0.0729 0.0168 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0032 -0.0020 0.0004 -0.0038 0.0001 -0.0032 -0.0174 27 FE 4f1+ 0.0009 -0.0003 0.0015 0.0024 -0.0059 0.0012 -0.0002 0.0021 0.0094 -0.0018 28 FE 4f2+ -0.0003 0.0002 0.0023 -0.0017 0.0064 -0.0019 0.0003 -0.0006 -0.0046 0.0009 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0051 0.0023 -0.0003 0.0003 0.0003 0.0021 0.0097 30 O1 2pz -0.0834 -0.0027 -0.0810 0.1938 -0.1025 -0.0605 0.0075 -0.0828 0.1721 -0.1739 31 O1 2pz -0.1986 -0.0302 -0.2128 0.5011 -0.3667 -0.0524 0.1838 0.0417 0.2834 0.2707 32 O1 2pz 1.9331 -4.2226 -2.1947 -0.1517 -0.3675 -0.4917 -2.2521 0.7612 0.1443 0.4575 33 O23 2pz -0.1660 -0.0050 0.0807 0.2259 0.2484 0.0615 0.0225 0.0771 -0.2559 -0.2027 34 O23 2pz -0.4010 -0.0600 0.2157 0.4909 0.7180 0.0409 0.3765 -0.0464 -0.0854 0.6482 35 O23 2pz 3.8685 -8.4555 2.1875 -0.6659 0.1434 0.6651 -4.4606 -0.7324 0.2055 0.9631 36 N1 1s 0.0367 -0.0385 0.0047 -0.0563 0.0641 -0.1221 -0.1584 0.0004 -0.0280 -0.0093 37 N1 2px -0.0145 -0.1315 -0.1297 -0.1617 0.0576 0.0198 0.5705 0.1644 0.2327 0.2225 38 N1 2px 0.0257 -1.3047 -2.2662 0.3970 0.5630 -1.0707 -1.1076 0.4357 0.1731 0.1356 39 N1 2py -0.0279 -0.2289 0.1381 -0.2250 -0.0708 0.6878 1.0034 -0.2681 0.3911 0.4032 40 N1 2py 0.0192 -2.2744 2.3955 1.0028 -0.0601 -0.6787 -1.8928 -0.5897 -0.0911 0.3037 41 N1 2pz 0.2398 0.0115 -0.0932 -0.1893 0.0417 0.4843 0.5739 0.1410 0.1747 -0.7457 42 N1 2pz 2.3575 1.9880 -0.9578 0.1791 0.9650 -1.0010 -0.9344 0.1464 -0.0034 0.5211 43 N2 1s 0.0197 -0.0200 -0.0052 0.0113 -0.0788 0.1286 -0.0742 0.0008 0.0223 -0.0121 44 N2 2px 0.0151 0.1326 0.0573 0.1043 0.1042 0.6548 -0.5522 -0.1433 0.2937 -0.3464 45 N2 2px -0.0085 1.3038 0.9294 -0.4550 -0.3246 -1.2106 1.0482 -0.3063 -0.1246 -0.1359 46 N2 2pz 0.1199 0.0048 0.0925 -0.0430 -0.1248 -0.5078 0.2651 -0.1448 -0.3616 -0.2876 47 N2 2pz 1.1661 0.9906 0.9788 0.4918 -0.7287 1.0417 -0.4296 -0.1376 0.1237 0.2486 Orbital 31 32 33 Energy 1.2809 1.2937 1.2981 1 FE 1s 0.0045 -0.0717 0.0025 2 FE 1s 0.0110 -0.1668 0.0053 3 FE 1s 0.0142 -0.2638 0.0114 4 FE 1s -0.0692 1.2034 -0.0438 5 FE 1s -0.1992 3.3303 -0.0914 6 FE 1s -0.0487 0.8286 -0.0406 7 FE 2px -0.0024 -0.0004 -0.0042 8 FE 2px -0.0186 -0.0032 -0.0327 9 FE 2px 0.0265 0.0050 0.0611 10 FE 2px -0.0287 0.0000 -0.2251 11 FE 2px -0.5448 -0.0519 -0.4708 12 FE 2pz 0.0002 -0.0010 0.0002 13 FE 2pz 0.0013 -0.0084 0.0019 14 FE 2pz -0.0098 0.1509 -0.0066 15 FE 2pz 0.1220 -2.0110 0.0675 16 FE 2pz 0.1015 -1.7035 0.0702 17 FE 3d0 0.0250 -0.4074 0.0123 18 FE 3d0 -0.0691 1.1403 -0.0346 19 FE 3d0 0.0969 -1.5823 0.0662 20 FE 3d1+ -0.1428 -0.0213 -0.0231 21 FE 3d1+ 0.4235 0.0572 0.1665 22 FE 3d1+ -1.7037 -0.1113 0.2540 23 FE 3d2+ -0.1465 -0.0005 0.0591 24 FE 3d2+ 0.3202 -0.0018 -0.2452 25 FE 3d2+ -1.9694 -0.1107 0.0942 26 FE 4f0 -0.0010 0.0089 -0.0007 27 FE 4f1+ 0.0021 0.0005 -0.0027 28 FE 4f2+ 0.0009 -0.0004 -0.0009 29 FE 4f3+ 0.0013 -0.0063 0.0008 30 O1 2pz -0.0853 0.1811 -0.1521 31 O1 2pz 0.1883 -0.4375 0.3617 32 O1 2pz 0.6916 -0.0437 -0.5202 33 O23 2pz 0.0482 0.3686 0.1244 34 O23 2pz -0.1010 -0.9273 -0.2965 35 O23 2pz -0.6820 -0.1523 0.5049 36 N1 1s 0.0101 0.0329 0.0149 37 N1 2px -1.0220 0.1729 -1.4293 38 N1 2px 1.6073 -0.2824 1.4526 39 N1 2py 0.9990 0.5915 0.1349 40 N1 2py -1.3070 -0.8567 -0.0081 41 N1 2pz -0.5920 -1.2014 0.6671 42 N1 2pz 0.8061 1.9202 -0.5716 43 N2 1s -0.0130 0.0145 -0.0169 44 N2 2px 0.4059 -0.2972 -0.5492 45 N2 2px -0.4103 0.4574 0.6618 46 N2 2pz 0.6978 -0.5900 -0.5762 47 N2 2pz -0.9762 0.9075 0.4337 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1095 -0.7828 -0.7714 -1.0538 -0.9760 -0.1375 -0.0345 -0.0005 0.0113 0.0841 1 FE 2py 0.1581 0.0198 -0.0008 0.0000 -0.0024 -0.0025 -0.0009 -0.0028 -0.0001 0.0139 2 FE 2py 1.0482 0.1416 -0.0056 -0.0001 -0.0176 -0.0183 -0.0068 -0.0206 -0.0005 0.1019 3 FE 2py 0.5516 0.0677 -0.0355 0.0049 0.0089 -0.0127 -0.0321 0.0298 0.0012 0.0983 4 FE 2py 0.0004 -0.1654 -0.1335 0.0106 0.0877 0.1936 0.6162 -0.6401 -0.0239 -2.3721 5 FE 2py -0.0013 -0.2450 0.3635 -0.0232 -0.0983 4.1406 2.3775 -2.0161 -0.0660 -0.8791 6 FE 3d2- 0.0007 0.0543 0.1103 -0.8543 0.9395 -0.0073 -0.0852 -0.0165 0.0003 -0.0024 7 FE 3d2- 0.0003 0.0112 0.1022 -0.2361 0.2309 0.0191 -0.0295 -0.0090 0.0003 -0.0029 8 FE 3d2- 0.0023 0.0675 -0.0010 0.0153 -0.0273 -0.4690 -0.2316 0.3586 0.0095 0.3110 9 FE 3d1- 0.0014 0.0310 0.1285 0.9311 0.8701 -0.0478 0.0513 -0.0060 -0.0007 0.0073 10 FE 3d1- 0.0017 -0.0124 0.1305 0.2597 0.2176 -0.0027 0.0420 -0.0008 -0.0004 0.0006 11 FE 3d1- 0.0029 -0.1696 0.4034 -0.0574 -0.1890 -0.6857 -0.5195 0.2140 0.0111 -0.0766 12 FE 4f3- -0.0019 -0.0004 0.0006 -0.0001 -0.0002 0.0005 0.0008 -0.0004 -0.0034 -0.0019 13 FE 4f2- 0.0004 -0.0028 -0.0009 -0.0003 0.0009 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0006 0.0006 0.0006 0.0001 -0.0002 -0.0001 -0.0010 -0.0017 -0.0001 -0.0001 15 O23 2pz -0.0066 0.6656 0.4558 0.0109 -0.1780 0.1007 -0.0781 0.1548 0.0048 0.0930 16 O23 2pz -0.0065 0.5811 0.3202 0.0111 -0.1740 0.1257 -0.0821 0.2141 0.0069 0.2491 17 O23 2pz -0.0015 -0.1057 0.3515 -0.0370 -0.1205 0.9658 1.2697 -1.7704 -0.0636 -4.2658 18 N1 1s 0.0026 -0.1032 0.1687 -0.0079 -0.0345 -0.0202 0.0105 -0.0211 -0.0008 0.0356 19 N1 2px -0.0020 0.2668 -0.4172 0.0156 0.1000 -0.0922 0.2443 0.1092 -0.4457 0.1062 20 N1 2px -0.0028 0.2239 -0.3990 0.0280 0.1289 -0.2811 0.7938 0.2800 -1.4953 0.2000 21 N1 2py -0.0032 0.4433 -0.7209 0.0396 0.1730 0.0051 -0.0747 0.4067 0.2662 -0.1956 22 N1 2py -0.0051 0.5655 -0.8857 0.0662 0.2931 -0.3050 -0.1374 1.1921 0.8862 -1.2980 23 N1 2pz -0.0028 0.3768 -0.5936 0.0382 0.1394 -0.0217 -0.2883 -0.3353 -0.0033 0.1314 24 N1 2pz -0.0038 0.4289 -0.7296 0.0592 0.2450 -0.1614 -0.7688 -1.1092 -0.0119 0.3334 25 N2 2py 0.0001 -0.0092 0.0006 0.0063 -0.0001 0.0830 -0.2559 0.1244 -0.2547 -0.1871 26 N2 2py -0.0004 0.0894 -0.0977 0.0088 0.0350 0.0924 -0.7770 0.4050 -0.8546 -0.8118 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1360 0.2647 0.3420 0.7414 0.9703 1.2093 1.2525 1.2808 1.2984 1 FE 2py 0.0221 0.0091 0.0333 -0.0262 -0.0056 -0.0047 -0.0001 -0.0026 0.0040 2 FE 2py 0.1620 0.0669 0.2458 -0.1970 -0.0428 -0.0361 -0.0007 -0.0202 0.0312 3 FE 2py 0.1010 0.0814 0.2203 0.1109 0.0044 0.0798 0.0013 0.0292 -0.0584 4 FE 2py -1.6587 -1.6164 -4.5390 -0.8232 0.4957 -0.4539 -0.0008 -0.0289 0.2101 5 FE 2py 2.5169 -0.8696 -1.8428 1.2177 -0.0975 0.3671 -0.0208 -0.5789 0.4377 6 FE 3d2- 0.0579 -0.1372 0.0160 0.1329 -0.7292 -0.3326 0.0025 0.1412 0.0654 7 FE 3d2- 0.0093 -0.1737 -0.0026 -0.4701 1.6263 0.7501 -0.0042 -0.3114 -0.2613 8 FE 3d2- -1.0739 4.9967 0.3640 -0.0793 -2.0223 0.0742 0.0464 1.9597 0.2195 9 FE 3d1- 0.0823 0.1177 -0.0063 0.2366 0.3601 -0.7220 -0.0046 -0.1368 0.0131 10 FE 3d1- -0.0490 0.0712 -0.0927 -0.8074 -0.8138 1.6773 0.0144 0.4245 -0.1363 11 FE 3d1- -0.0753 -3.1034 4.6565 1.6245 1.3138 -0.5845 -0.0409 -1.6903 -0.3528 12 FE 4f3- 0.0017 -0.0023 0.0006 0.0010 0.0008 -0.0002 0.0050 -0.0014 -0.0008 13 FE 4f2- 0.0020 0.0016 0.0065 0.0019 -0.0004 0.0049 -0.0003 -0.0012 -0.0016 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0025 0.0090 0.0001 0.0020 0.0020 15 O23 2pz -0.2070 -0.1388 -0.2760 0.1062 -0.1396 -0.3576 0.0050 0.1399 -0.2337 16 O23 2pz -0.4884 -0.3698 -0.8930 0.0881 0.0714 -0.3933 -0.0129 -0.3014 0.5582 17 O23 2pz 1.9256 -3.7905 -0.5648 0.9545 1.2976 -0.0504 -0.0162 -1.1351 -0.9614 18 N1 1s 0.1608 -0.0077 -0.1367 -0.2187 0.0014 -0.0433 0.0010 0.0231 -0.0269 19 N1 2px -0.0368 -0.1408 -0.0105 0.7162 0.2608 0.3174 -1.3742 1.0721 -0.1163 20 N1 2px -0.6114 -2.3950 0.3909 -0.7294 0.5996 -0.1752 0.9654 -1.3784 -0.0319 21 N1 2py 0.0336 -0.0326 -0.1207 0.8609 0.1324 0.5395 0.7943 0.0779 1.2488 22 N1 2py -0.6715 -0.4910 0.0709 -1.9443 0.2648 -0.0558 -0.5535 0.1250 -1.3933 23 N1 2pz -0.1688 0.1613 -0.1776 0.8641 -0.2536 0.5243 -0.0104 -1.0807 -1.1220 24 N1 2pz -1.8871 1.6898 -1.4584 -1.7831 -0.2412 -0.1337 0.0266 1.5409 0.9259 25 N2 2py 0.0471 0.1054 -0.0513 -0.1903 -0.1604 -0.0022 -0.8401 -0.8290 0.6907 26 N2 2py 0.1881 1.8269 -0.3023 -0.3395 -0.3860 0.1218 0.6172 1.2138 -0.6449 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 86 222 uu 0d0 uu 0.106844 0.011416 98 2uu 22 u20 00 -0.114126 0.013025 126 u2u 22 02u 00 0.095496 0.009119 146 uu2 22 u20 00 0.065927 0.004346 149 uu2 22 udu 00 -0.074844 0.005602 150 uu2 22 02u 00 -0.056643 0.003208 172 22u 2u 020 u0 -0.100508 0.010102 197 2u2 2u ud0 u0 0.098525 0.009707 198 2u2 2u 020 u0 0.052195 0.002724 224 u22 2u 020 u0 -0.076187 0.005804 226 u22 2u 0du u0 0.077444 0.005998 262 22u u2 020 0u 0.098195 0.009642 287 2u2 u2 ud0 0u -0.096598 0.009331 288 2u2 u2 020 0u -0.051033 0.002604 314 u22 u2 020 0u 0.074449 0.005543 316 u22 u2 0du 0u -0.076579 0.005864 929 2uu 20 u20 20 -0.111484 0.012429 985 u2u 20 02u 20 0.093052 0.008659 1033 uu2 20 u20 20 0.064454 0.004154 1036 uu2 20 udu 20 -0.072948 0.005321 1037 uu2 20 02u 20 -0.055220 0.003049 1145 2ud uu 2d0 uu -0.054709 0.002993 1249 202 uu 2d0 uu -0.089500 0.008010 1306 ud2 uu udd uu 0.059160 0.003500 1359 022 uu 02d uu -0.052907 0.002799 1361 022 uu 0d2 uu 0.059116 0.003495 1424 2uu du u20 ud 0.089185 0.007954 1480 u2u du 02u ud -0.076432 0.005842 1528 uu2 du u20 ud -0.051357 0.002638 1531 uu2 du udu ud 0.063012 0.003971 1571 2uu ud u20 du 0.088980 0.007917 1627 u2u ud 02u du -0.076094 0.005790 1675 uu2 ud u20 du -0.051291 0.002631 1678 uu2 ud udu du 0.063283 0.004005 1746 2uu 02 u20 02 -0.106352 0.011311 1802 u2u 02 02u 02 0.088968 0.007915 1850 uu2 02 u20 02 0.061450 0.003776 1853 uu2 02 udu 02 -0.069750 0.004865 1854 uu2 02 02u 02 -0.052818 0.002790 1913 u0u 22 22u 00 0.101520 0.010306 1967 0uu 22 u22 00 -0.083423 0.006959 2041 22u u0 020 2u -0.102638 0.010535 2088 2u2 u0 ud0 2u 0.100949 0.010191 2089 2u2 u0 020 2u 0.053289 0.002840 2137 u22 u0 020 2u -0.077769 0.006048 2139 u22 u0 0du 2u 0.079848 0.006376 2200 22u 0u 020 u2 0.100209 0.010042 2247 2u2 0u ud0 u2 -0.098142 0.009632 2248 2u2 0u 020 u2 -0.052073 0.002712 2296 u22 0u 020 u2 0.075947 0.005768 2298 u22 0u 0du u2 -0.077252 0.005968 2401 20u 2u 220 u0 0.103058 0.010621 2451 udu 2u d2u u0 -0.053031 0.002812 2453 udu 2u u2d u0 -0.056994 0.003248 2505 02u 2u 022 u0 0.070708 0.005000 2593 u02 2u 220 u0 -0.060281 0.003634 2594 u02 2u 2du u0 0.066876 0.004472 2648 0u2 2u ud2 u0 -0.054885 0.003012 2699 uuu 2d u2u d0 -0.099866 0.009973 2845 20u u2 220 0u -0.100740 0.010149 2895 udu u2 d2u 0u 0.052021 0.002706 2897 udu u2 u2d 0u 0.056017 0.003138 2949 02u u2 022 0u -0.069653 0.004852 3037 u02 u2 220 0u 0.058909 0.003470 3038 u02 u2 2du 0u -0.066206 0.004383 3092 0u2 u2 ud2 0u 0.054427 0.002962 3152 uuu d2 u2u 0d 0.098007 0.009605 3681 2uu 00 u20 22 -0.118840 0.014123 3709 u2u 00 02u 22 0.099157 0.009832 3729 uu2 00 u20 22 0.068725 0.004723 3732 uu2 00 udu 22 -0.077750 0.006045 3733 uu2 00 02u 22 -0.058901 0.003469 3761 u0u 20 22u 20 0.099001 0.009801 3787 0uu 20 u22 20 -0.081143 0.006584 3933 002 uu 2d2 uu -0.053366 0.002848 3986 u0u du 22u ud -0.081176 0.006590 4012 0uu du u22 ud 0.064610 0.004174 4055 u0u ud 22u du -0.081044 0.006568 4081 0uu ud u22 du 0.065257 0.004259 4133 u0u 02 22u 02 0.094530 0.008936 4159 0uu 02 u22 02 -0.077739 0.006043 4223 20u u0 220 2u 0.105385 0.011106 4251 udu u0 d2u 2u -0.054028 0.002919 4253 udu u0 u2d 2u -0.058802 0.003458 4283 02u u0 022 2u 0.072615 0.005273 4327 u02 u0 220 2u -0.061614 0.003796 4328 u02 u0 2du 2u 0.069083 0.004772 4360 0u2 u0 ud2 2u -0.056813 0.003228 4389 uuu d0 u2u 2d -0.102043 0.010413 4469 20u 0u 220 u2 -0.102713 0.010550 4497 udu 0u d2u u2 0.052741 0.002782 4499 udu 0u u2d u2 0.057055 0.003255 4529 02u 0u 022 u2 -0.070660 0.004993 4573 u02 0u 220 u2 0.060073 0.003609 4574 u02 0u 2du u2 -0.066686 0.004447 4606 0u2 0u ud2 u2 0.054864 0.003010 4663 00u 2u 222 u0 -0.078836 0.006215 4713 uuu 0d u2u d2 0.099415 0.009883 4768 00u u2 222 0u 0.077661 0.006031 4920 u0u 00 22u 22 0.105445 0.011119 4925 0uu 00 u22 22 -0.086549 0.007491 4933 00u u0 222 2u -0.081036 0.006567 4940 00u 0u 222 u2 0.078727 0.006198 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 4096.78 8303.36 Integral section 0.00 0.00 Orbital transfm. 1.67 1.77 3-part. density 240.14 243.02 Integral section 0.53 84.50 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .44E+07 .47E+07 .67E+07 .46E+07 CPU sec: 133.9 166.9 142.1 111.3 554.2 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .25E+06 .14E+05 .70E+05 .14E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 6.2 5.5 .67E+03 5.8 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .54E+07 .31E+07 .61E+07 .31E+07 CPU sec: 121.6 126.8 154.0 116.6 519.0 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .34E+06 .87E+04 .43E+05 .27E+05 CPU sec: 0.4 0.3 0.4 0.3 1.4 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.1 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.1 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .15E+06 .52E+04 .12E+05 .65E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.6 2.6 3.0 2.6 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.1 1.6 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.1 1.6 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 256.0 294.1 296.5 228.2 1074.8 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.015200-0.048245-0.065855-0.223440-0.129357-0.103475-0.176701-0.584514-1.316387 0.010477 2 0.014997-0.048453-0.066147-0.223061-0.129575-0.103741-0.176826-0.584760-1.317567 0.002089 3 0.014989-0.048449-0.066170-0.223054-0.129553-0.103762-0.176839-0.584743-1.317579 0.000666 4 0.015005-0.048433-0.066158-0.223078-0.129546-0.103761-0.176830-0.584731-1.317532 0.000093 5 0.015004-0.048434-0.066160-0.223076-0.129546-0.103762-0.176831-0.584731-1.317535 0.000032 6 0.015004-0.048433-0.066159-0.223078-0.129545-0.103762-0.176830-0.584730-1.317533 0.000013 7 0.015004-0.048434-0.066159-0.223077-0.129546-0.103762-0.176830-0.584730-1.317534 0.000001 8 0.015004-0.048434-0.066159-0.223077-0.129546-0.103762-0.176830-0.584730-1.317534 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00280991 0.00345319 0.00488072 0.00386061 0.01500443 VJTIP -0.00024936 -0.00005768 -0.00014068 -0.00004161 -0.00048934 VJTIM -0.00793727 -0.01615222 -0.00786181 -0.01599290 -0.04794419 ATVX -0.02592196 -0.00917088 -0.02199808 -0.00906831 -0.06615922 AIVX -0.04860970 -0.03963843 -0.09536450 -0.03946478 -0.22307741 VJAIP -0.02037493 -0.01643214 -0.01992918 -0.01490040 -0.07163666 VJAIM -0.01654987 -0.01348488 -0.01577244 -0.01210183 -0.05790902 BVATP -0.00705260 -0.00230433 -0.00683173 -0.00228384 -0.01847250 BVATM -0.01660084 -0.02594848 -0.01677783 -0.02596224 -0.08528939 BJATP -0.02638941 -0.01488921 -0.02657601 -0.01467994 -0.08253457 BJATM -0.03032132 -0.01648312 -0.03111048 -0.01638083 -0.09429574 BJAIP -0.16312295 -0.09362406 -0.09035413 -0.04971394 -0.39681507 BJAIM -0.03390454 -0.04752514 -0.05440679 -0.05207837 -0.18791484 Summed: -0.39422485 -0.29225736 -0.38224294 -0.24880837 -1.31753352 Reference energy: -303.5243082332 E2 (Non-variational): -1.3175335203 Shift correction: -0.0171219672 E2 (Variational): -1.3346554875 Total energy: -304.8589637207 Residual norm: 0.0000000441 Reference weight: 0.71967 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1699211091 One Inactive Excited: -0.3849032888 Two Inactive Excited: -0.7627091224 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.18937441 -0.00010613 0.00010202 -0.00000001 VJTU 1 Mu1.0002 In1.004 0.25750315 -0.00002493 0.00002986 0.00000000 VJTU 1 Mu1.0003 In1.004 0.26507744 -0.00005634 0.00007893 0.00000000 VJTU 1 Mu1.0004 In1.004 0.27789234 0.00009076 -0.00012283 -0.00000001 VJTU 1 Mu1.0005 In1.004 0.28011738 -0.00007079 0.00010590 -0.00000001 VJTU 1 Mu1.0006 In1.004 0.28235156 0.00002290 -0.00001760 0.00000000 VJTU 1 Mu1.0007 In1.004 0.29644721 0.00011476 -0.00015117 -0.00000002 VJTU 1 Mu1.0001 In1.005 0.17238083 0.00003311 -0.00001652 0.00000000 VJTU 1 Mu1.0002 In1.005 0.24050956 -0.00002178 0.00001993 0.00000000 VJTU 1 Mu1.0003 In1.005 0.24808385 0.00005343 -0.00005333 0.00000000 VJTU 1 Mu1.0004 In1.005 0.26089875 0.00014021 -0.00018358 -0.00000003 VJTU 1 Mu1.0005 In1.005 0.26312380 0.00007401 -0.00004909 0.00000000 VJTU 1 Mu1.0006 In1.005 0.26535798 0.00014442 -0.00013430 -0.00000002 VJTU 1 Mu1.0007 In1.005 0.27945362 0.00013713 -0.00016940 -0.00000002 VJTU 1 Mu1.0008 In1.005 0.29154892 -0.00005267 0.00014629 -0.00000001 VJTU 1 Mu1.0009 In1.005 0.29891285 0.00009520 -0.00012721 -0.00000001 VJTU 1 Mu1.0001 In1.006 -0.39478414 -0.00004944 -0.00000275 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.32665540 0.00000721 0.00002801 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.31908111 0.00001743 0.00000641 0.00000000 VJTU 1 Mu1.0004 In1.006 -0.30626621 -0.00016193 -0.00017333 0.00000003 VJTU 1 Mu1.0005 In1.006 -0.30404117 -0.00041198 -0.00060079 0.00000025 VJTU 1 Mu1.0006 In1.006 -0.30180699 -0.00023353 -0.00030667 0.00000007 VJTU 1 Mu1.0007 In1.006 -0.28771134 0.00032806 0.00048872 0.00000016 VJTU 1 Mu1.0008 In1.006 -0.27561604 -0.00031533 -0.00037973 0.00000012 VJTU 1 Mu1.0009 In1.006 -0.26825212 0.00003980 0.00005639 0.00000000 VJTU 1 Mu1.0010 In1.006 -0.26143805 -0.00006701 -0.00005456 0.00000000 VJTU 1 Mu1.0011 In1.006 -0.25559093 0.00021222 0.00024179 0.00000005 VJTU 1 Mu1.0012 In1.006 -0.25322060 0.00008612 0.00011243 0.00000001 VJTU 1 Mu1.0013 In1.006 -0.25028741 0.00003048 0.00002902 0.00000000 VJTU 1 Mu1.0014 In1.006 -0.24862768 0.00006241 0.00012260 0.00000001 VJTU 1 Mu1.0015 In1.006 -0.24195238 0.00004516 0.00000844 0.00000000 VJTU 1 Mu1.0016 In1.006 -0.23860431 -0.00008263 -0.00009713 0.00000001 VJTU 1 Mu1.0017 In1.006 -0.23148777 0.00047961 0.00053972 0.00000026 VJTU 1 Mu1.0018 In1.006 -0.22915579 0.00013705 0.00002084 0.00000000 VJTU 1 Mu1.0019 In1.006 -0.22361399 -0.00070551 -0.00067177 0.00000047 VJTU 1 Mu1.0020 In1.006 -0.21858142 0.00200115 0.00192882 0.00000386 VJTU 1 Mu1.0021 In1.006 -0.21453715 0.00275725 0.00273784 0.00000755 VJTU 1 Mu1.0022 In1.006 -0.21196447 -0.00096593 -0.00112774 0.00000109 VJTU 1 Mu1.0023 In1.006 -0.20621032 -0.00179236 -0.00150382 0.00000270 VJTU 1 Mu1.0024 In1.006 -0.20409361 -0.00067683 -0.00061913 0.00000042 VJTU 1 Mu1.0025 In1.006 -0.20342878 -0.00288545 -0.00240974 0.00000695 VJTU 1 Mu1.0026 In1.006 -0.19842520 -0.00062311 -0.00063668 0.00000040 VJTU 1 Mu1.0027 In1.006 -0.19741094 -0.00021312 -0.00020125 0.00000004 VJTU 1 Mu1.0028 In1.006 -0.19651368 0.00067692 0.00067499 0.00000046 VJTU 1 Mu1.0029 In1.006 -0.19389518 0.00053917 0.00055628 0.00000030 VJTU 1 Mu1.0030 In1.006 -0.19239581 0.00110198 0.00078717 0.00000087 VJTU 1 Mu1.0031 In1.006 -0.19080237 0.00354054 0.00314923 0.00001115 VJTU 1 Mu1.0032 In1.006 -0.18959493 -0.00156671 -0.00195820 0.00000307 VJTU 1 Mu1.0033 In1.006 -0.18627604 0.00172737 0.00146221 0.00000253 VJTU 1 Mu1.0034 In1.006 -0.18503823 0.00103532 0.00076731 0.00000079 VJTU 1 Mu1.0035 In1.006 -0.18459624 -0.00100035 -0.00082694 0.00000083 VJTU 1 Mu1.0036 In1.006 -0.18277073 -0.00046633 -0.00068125 0.00000032 VJTU 1 Mu1.0037 In1.006 -0.18155558 0.00302861 0.00251443 0.00000762 VJTU 1 Mu1.0038 In1.006 -0.18027217 0.00265853 0.00218474 0.00000581 VJTU 1 Mu1.0039 In1.006 -0.17756783 0.00067594 0.00045939 0.00000031 VJTU 1 Mu1.0040 In1.006 -0.17718011 0.00082326 0.00094514 0.00000078 VJTU 1 Mu1.0041 In1.006 -0.17577461 0.00132035 0.00119956 0.00000158 VJTU 1 Mu1.0042 In1.006 -0.17346687 -0.00007792 0.00008774 -0.00000001 VJTU 1 Mu1.0043 In1.006 -0.17232742 -0.00053305 -0.00006012 0.00000003 VJTU 1 Mu1.0044 In1.006 -0.17039355 -0.00142531 -0.00114278 0.00000163 VJTU 1 Mu1.0045 In1.006 -0.16941439 0.00245734 0.00200463 0.00000493 VJTU 1 Mu1.0046 In1.006 -0.16624383 -0.00139041 -0.00121196 0.00000169 VJTU 1 Mu1.0047 In1.006 -0.16597025 -0.00330342 -0.00272671 0.00000901 VJTU 1 Mu1.0048 In1.006 -0.16569131 -0.00103828 -0.00086234 0.00000090 VJTU 1 Mu1.0049 In1.006 -0.16410320 -0.00043924 -0.00034961 0.00000015 VJTU 1 Mu1.0050 In1.006 -0.16231266 -0.00173914 -0.00149430 0.00000260 VJTU 1 Mu1.0051 In1.006 -0.16131744 0.00027519 0.00037345 0.00000010 VJTU 1 Mu1.0052 In1.006 -0.15956607 -0.00103361 -0.00084142 0.00000087 VJTU 1 Mu1.0053 In1.006 -0.15804802 0.00072670 0.00040118 0.00000029 VJTU 1 Mu1.0054 In1.006 -0.15678485 0.00068922 0.00063379 0.00000044 VJTU 1 Mu1.0055 In1.006 -0.15637198 -0.00025265 -0.00020716 0.00000005 VJTU 1 Mu1.0056 In1.006 -0.15437666 -0.00023257 -0.00016654 0.00000004 VJTU 1 Mu1.0057 In1.006 -0.15357045 -0.00000604 0.00002054 0.00000000 VJTU 1 Mu1.0058 In1.006 -0.15179824 0.00042976 0.00041632 0.00000018 VJTU 1 Mu1.0059 In1.006 -0.15058320 0.00172032 0.00125717 0.00000216 VJTU 1 Mu1.0060 In1.006 -0.14944527 -0.00126867 -0.00097927 0.00000124 VJTU 1 Mu1.0061 In1.006 -0.14884504 -0.00017156 -0.00004754 0.00000001 VJTU 1 Mu1.0062 In1.006 -0.14710390 0.00126384 0.00115255 0.00000146 VJTU 1 Mu1.0063 In1.006 -0.14503739 -0.00036902 -0.00038106 0.00000014 VJTU 1 Mu1.0064 In1.006 -0.14475344 0.00113712 0.00086531 0.00000098 VJTU 1 Mu1.0065 In1.006 -0.14400329 0.00075682 0.00057378 0.00000043 VJTU 1 Mu1.0066 In1.006 -0.14308998 0.00010011 0.00008936 0.00000001 VJTU 1 Mu1.0067 In1.006 -0.14293504 0.00068259 0.00042318 0.00000029 VJTU 1 Mu1.0068 In1.006 -0.14210860 0.00032651 0.00040074 0.00000013 VJTU 1 Mu1.0069 In1.006 -0.13955991 -0.00013509 -0.00006369 0.00000001 VJTU 1 Mu1.0070 In1.006 -0.13856752 0.00063993 0.00043242 0.00000028 VJTU 1 Mu1.0071 In1.006 -0.13748136 -0.00001973 -0.00007764 0.00000000 VJTU 1 Mu1.0072 In1.006 -0.13661648 0.00148377 0.00100814 0.00000150 VJTU 1 Mu1.0073 In1.006 -0.13449617 0.00069067 0.00052804 0.00000036 VJTU 1 Mu1.0074 In1.006 -0.13382349 0.00027865 0.00008564 0.00000002 VJTU 1 Mu1.0075 In1.006 -0.13207111 -0.00077199 -0.00062696 0.00000048 VJTU 1 Mu1.0076 In1.006 -0.13012787 -0.00125035 -0.00084997 0.00000106 VJTU 1 Mu1.0077 In1.006 -0.12972882 -0.00046577 -0.00043269 0.00000020 VJTU 1 Mu1.0078 In1.006 -0.12767527 -0.00121718 -0.00084872 0.00000103 VJTU 1 Mu1.0079 In1.006 -0.12567560 0.00111072 0.00070314 0.00000078 VJTU 1 Mu1.0080 In1.006 -0.12504890 0.00021040 0.00021358 0.00000004 VJTU 1 Mu1.0081 In1.006 -0.12279750 -0.00088669 -0.00060193 0.00000053 VJTU 1 Mu1.0082 In1.006 -0.12195684 -0.00027688 -0.00015942 0.00000004 VJTU 1 Mu1.0083 In1.006 -0.12086109 -0.00115004 -0.00073852 0.00000085 VJTU 1 Mu1.0084 In1.006 -0.12010990 0.00108885 0.00070449 0.00000077 VJTU 1 Mu1.0085 In1.006 -0.11908970 0.00017005 0.00016554 0.00000003 VJTU 1 Mu1.0086 In1.006 -0.11843999 -0.00080208 -0.00062812 0.00000050 VJTU 1 Mu1.0087 In1.006 -0.11625195 -0.00141946 -0.00089680 0.00000127 VJTU 1 Mu1.0088 In1.006 -0.11569706 -0.00081673 -0.00046392 0.00000038 VJTU 1 Mu1.0089 In1.006 -0.11416803 -0.00081646 -0.00049587 0.00000040 VJTU 1 Mu1.0090 In1.006 -0.11299375 -0.00111073 -0.00065777 0.00000073 VJTU 1 Mu1.0091 In1.006 -0.11197834 -0.00050393 -0.00036446 0.00000018 VJTU 1 Mu1.0092 In1.006 -0.11189470 0.00185487 0.00121258 0.00000225 VJTU 1 Mu1.0093 In1.006 -0.11055971 0.00086669 0.00047303 0.00000041 VJTU 1 Mu1.0094 In1.006 -0.10987715 0.00017415 0.00009378 0.00000002 VJTU 1 Mu1.0095 In1.006 -0.10883180 0.00043218 0.00026265 0.00000011 VJTU 1 Mu1.0096 In1.006 -0.10799530 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0.00000092 VJTU 1 Mu1.0144 In1.007 -0.11614293 -0.00112440 -0.00078290 0.00000088 VJTU 1 Mu1.0145 In1.007 -0.11513431 -0.00056649 -0.00052010 0.00000029 VJTU 1 Mu1.0146 In1.007 -0.11402526 0.00030950 0.00049818 0.00000015 VJTU 1 Mu1.0147 In1.007 -0.11181524 -0.00665497 -0.00428474 0.00002851 VJTU 1 Mu1.0148 In1.007 -0.11006766 0.00040605 0.00051150 0.00000021 VJTU 1 Mu1.0149 In1.007 -0.10960463 -0.00602203 -0.00370322 0.00002230 VJTU 1 Mu1.0150 In1.007 -0.10900859 0.00296663 0.00199355 0.00000591 VJTU 1 Mu1.0151 In1.007 -0.10677048 -0.00232760 -0.00147540 0.00000343 VJTU 1 Mu1.0152 In1.007 -0.10600056 0.00296481 0.00187201 0.00000555 VJTU 1 Mu1.0153 In1.007 -0.10533511 0.00102822 0.00059364 0.00000061 VJTU 1 Mu1.0154 In1.007 -0.10419211 0.00095871 0.00051443 0.00000049 VJTU 1 Mu1.0155 In1.007 -0.10318601 -0.00019610 -0.00015776 0.00000003 VJTU 1 Mu1.0156 In1.007 -0.10243912 0.00188404 0.00101931 0.00000192 VJTU 1 Mu1.0157 In1.007 -0.10094259 -0.00055686 -0.00045139 0.00000025 VJTU 1 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0.00058067 0.00000109 VJTU 1 Mu1.0187 In1.007 -0.06202339 -0.00338335 -0.00114136 0.00000386 VJTU 1 Mu1.0188 In1.007 -0.06156109 0.00213710 0.00082892 0.00000177 VJTU 1 Mu1.0189 In1.007 -0.06059104 0.00000323 -0.00006877 0.00000000 VJTU 1 Mu1.0190 In1.007 -0.06020851 0.00037832 0.00023076 0.00000009 VJTU 1 Mu1.0191 In1.007 -0.05943153 0.00029378 0.00019208 0.00000006 VJTU 1 Mu1.0192 In1.007 -0.05788466 0.00040993 -0.00001186 0.00000000 VJTU 1 Mu1.0193 In1.007 -0.05769483 0.00184126 0.00042146 0.00000078 VJTU 1 Mu1.0194 In1.007 -0.05605745 0.00120725 0.00027449 0.00000033 VJTU 1 Mu1.0195 In1.007 -0.05447382 -0.00251570 -0.00089194 0.00000224 VJTU 1 Mu1.0196 In1.007 -0.05337849 0.00117118 0.00038627 0.00000045 VJTU 1 Mu1.0197 In1.007 -0.04972339 -0.00124672 -0.00015383 0.00000019 VJTU 1 Mu1.0198 In1.007 -0.04746827 -0.00101457 -0.00013932 0.00000014 VJTU 1 Mu1.0199 In1.007 -0.04612822 0.00213965 0.00065752 0.00000141 VJTU 1 Mu1.0200 In1.007 -0.04535184 0.00266187 0.00087753 0.00000234 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0.00097658 0.00085883 0.00000084 VJTU 1 Mu1.0228 In1.010 -0.17267480 0.00029077 0.00027170 0.00000008 VJTU 1 Mu1.0229 In1.010 -0.17156073 -0.00139890 -0.00122489 0.00000171 VJTU 1 Mu1.0230 In1.010 -0.16855164 0.00344122 0.00320112 0.00001102 VJTU 1 Mu1.0231 In1.010 -0.16649058 -0.00052096 -0.00066907 0.00000035 VJTU 1 Mu1.0232 In1.010 -0.16398993 0.00077979 0.00089900 0.00000070 VJTU 1 Mu1.0233 In1.010 -0.16307494 -0.00024288 -0.00033308 0.00000008 VJTU 1 Mu1.0234 In1.010 -0.16153971 0.00098291 0.00087428 0.00000086 VJTU 1 Mu1.0235 In1.010 -0.16105566 -0.00065149 -0.00058042 0.00000038 VJTU 1 Mu1.0236 In1.010 -0.16003573 0.00216437 0.00187845 0.00000407 VJTU 1 Mu1.0237 In1.010 -0.15965916 0.00147936 0.00130556 0.00000193 VJTU 1 Mu1.0238 In1.010 -0.15573107 -0.00231251 -0.00202088 0.00000467 VJTU 1 Mu1.0239 In1.010 -0.15299413 -0.00261827 -0.00238518 0.00000625 VJTU 1 Mu1.0240 In1.010 -0.14744562 0.00062949 0.00045750 0.00000029 VJTU 1 Mu1.0241 In1.010 -0.14607738 0.00026293 0.00022972 0.00000006 VJTU 1 Mu1.0242 In1.010 -0.14443441 -0.00229441 -0.00182422 0.00000419 VJTU 1 Mu1.0243 In1.010 -0.14358625 0.00019169 0.00016153 0.00000003 VJTU 1 Mu1.0244 In1.010 -0.14255215 0.00214808 0.00190968 0.00000410 VJTU 1 Mu1.0245 In1.010 -0.13566878 -0.00076550 -0.00049413 0.00000038 VJTU 1 Mu1.0246 In1.010 -0.13408740 -0.00091739 -0.00054359 0.00000050 VJTU 1 Mu1.0247 In1.010 -0.13229707 0.00148764 0.00118370 0.00000176 VJTU 1 Mu1.0248 In1.010 -0.12767076 0.00031243 0.00008699 0.00000003 VJTU 1 Mu1.0249 In1.010 -0.12549880 0.00448883 0.00229005 0.00001028 VJTU 1 Mu1.0250 In1.010 -0.11710436 0.00631449 0.00445413 0.00002813 VJTU 1 Mu1.0251 In1.010 -0.11062485 0.00018479 0.00003299 0.00000001 VJTU 1 Mu1.0252 In1.010 -0.09759173 -0.01230863 -0.00789819 0.00009722 VJTU 2 Mu2.0001 In2.002 0.21297629 0.00052095 -0.00056609 -0.00000029 VJTU 2 Mu2.0002 In2.002 0.23390921 -0.00003478 0.00003585 0.00000000 VJTU 2 Mu2.0003 In2.002 0.23739882 0.00005166 -0.00002788 0.00000000 VJTU 2 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0.00000015 VJTU 2 Mu2.0181 In2.003 -0.07433020 -0.00040093 -0.00035335 0.00000014 VJTU 2 Mu2.0182 In2.003 -0.07267992 0.00519595 0.00217903 0.00001132 VJTU 2 Mu2.0183 In2.003 -0.07137007 -0.00388956 -0.00180335 0.00000701 VJTU 2 Mu2.0184 In2.003 -0.07023444 -0.00003672 0.00007083 0.00000000 VJTU 2 Mu2.0185 In2.003 -0.06982386 0.00022029 -0.00011678 -0.00000003 VJTU 2 Mu2.0186 In2.003 -0.06858120 0.00029950 0.00009614 0.00000003 VJTU 2 Mu2.0187 In2.003 -0.06704678 -0.00012055 0.00006602 -0.00000001 VJTU 2 Mu2.0188 In2.003 -0.06562313 0.00516449 0.00212549 0.00001098 VJTU 2 Mu2.0189 In2.003 -0.06462564 0.00067581 0.00025323 0.00000017 VJTU 2 Mu2.0190 In2.003 -0.06188330 -0.00427484 -0.00154463 0.00000660 VJTU 2 Mu2.0191 In2.003 -0.06163299 -0.00396975 -0.00149898 0.00000595 VJTU 2 Mu2.0192 In2.003 -0.06085583 0.00053285 0.00029202 0.00000016 VJTU 2 Mu2.0193 In2.003 -0.05990199 -0.00044217 -0.00027012 0.00000012 VJTU 2 Mu2.0194 In2.003 -0.05966852 -0.00141317 -0.00049862 0.00000070 VJTU 2 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0.00200869 0.00238283 0.00000479 VJTU 3 Mu3.0093 In3.006 -0.30503274 0.00122621 0.00133752 0.00000164 VJTU 3 Mu3.0094 In3.006 -0.30449990 0.00285164 0.00330590 0.00000943 VJTU 3 Mu3.0095 In3.006 -0.30272436 0.00098360 0.00084341 0.00000083 VJTU 3 Mu3.0096 In3.006 -0.30224740 -0.00083436 -0.00119459 0.00000100 VJTU 3 Mu3.0097 In3.006 -0.30161276 -0.00154804 -0.00166488 0.00000258 VJTU 3 Mu3.0098 In3.006 -0.30127101 0.00181471 0.00230696 0.00000419 VJTU 3 Mu3.0099 In3.006 -0.30068394 0.00120943 0.00150587 0.00000182 VJTU 3 Mu3.0100 In3.006 -0.29893489 0.00426246 0.00503465 0.00002146 VJTU 3 Mu3.0101 In3.006 -0.29839831 0.00121686 0.00166581 0.00000203 VJTU 3 Mu3.0102 In3.006 -0.29666008 0.00124305 0.00164840 0.00000205 VJTU 3 Mu3.0103 In3.006 -0.29617856 -0.00221650 -0.00278366 0.00000617 VJTU 3 Mu3.0104 In3.006 -0.29435590 -0.00287422 -0.00344199 0.00000989 VJTU 3 Mu3.0105 In3.006 -0.29407891 0.00063488 0.00097141 0.00000062 VJTU 3 Mu3.0106 In3.006 -0.29294032 0.00267826 0.00374867 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VJTIM 1 Mu1.0001 In2.005 In2.004 -0.48768501 0.00006031 -0.00017105 -0.00000001 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.47609752 -0.00425313 -0.00457200 0.00001945 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.42365271 0.00004998 0.00006232 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.41248533 0.00006938 0.00008918 0.00000001 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.40389059 0.00005590 0.00004099 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.39561193 0.00006335 0.00010205 0.00000001 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.38942466 -0.00002483 -0.00001789 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.36783973 0.00001498 0.00004976 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.21555090 0.00042693 -0.00037349 -0.00000016 VJTIM 1 Mu1.0002 In2.006 In2.002 0.22713839 -0.00067020 0.00062529 -0.00000042 VJTIM 1 Mu1.0003 In2.006 In2.002 0.27958319 -0.00015839 0.00016708 -0.00000003 VJTIM 1 Mu1.0004 In2.006 In2.002 0.29075057 0.00028893 -0.00031344 -0.00000009 VJTIM 1 Mu1.0005 In2.006 In2.002 0.29934531 0.00005372 -0.00006376 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.41083416 -0.00091084 -0.00094907 0.00000086 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.39924667 0.00184060 0.00194567 0.00000358 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.34680187 0.00005956 0.00009311 0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.33563449 -0.00041656 -0.00049360 0.00000021 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.32703975 0.00034591 0.00035111 0.00000012 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.31876108 0.00177083 0.00200246 0.00000355 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.31257381 -0.00009012 -0.00009263 0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.003 -0.29098888 -0.00159204 -0.00168781 0.00000269 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52095210 -0.00006811 -0.00002991 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.50936462 0.00051334 0.00050582 0.00000026 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.45691981 0.00004450 0.00003204 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.44575243 -0.00012482 -0.00011268 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.43715769 0.00000367 0.00001289 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.42887902 0.00008343 0.00008412 0.00000001 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.42269176 0.00000154 -0.00000821 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.40110683 -0.00005554 -0.00009126 0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.56792956 0.00028490 0.00030828 0.00000009 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.55634207 -0.00025342 -0.00026476 0.00000007 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.50389727 -0.00003312 -0.00005560 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.49272989 0.00011221 0.00014860 0.00000002 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.48413515 -0.00007784 -0.00006837 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.47585648 -0.00051198 -0.00058252 0.00000030 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.46966921 0.00002123 0.00001627 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.44808428 0.00038269 0.00039190 0.00000015 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.36927069 0.00002595 0.00002430 0.00000000 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.35768320 0.00010439 0.00013437 0.00000001 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.30523840 0.00019899 0.00028125 0.00000006 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.29407102 -0.00127213 -0.00157502 0.00000200 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.28547628 0.00021910 0.00030204 0.00000007 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.27719761 -0.00057014 -0.00061653 0.00000035 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.27101035 -0.00030560 -0.00033294 0.00000010 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.24942542 -0.00000571 -0.00016063 0.00000000 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.38062780 0.00008424 0.00008648 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.36904031 -0.00004225 -0.00006110 0.00000000 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.31659551 -0.00016705 -0.00033878 0.00000006 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.30542813 0.00194901 0.00239010 0.00000466 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.29683339 -0.00036705 -0.00042292 0.00000016 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.28855472 0.00080757 0.00087030 0.00000070 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.28236745 0.00062348 0.00059458 0.00000037 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.26078252 0.00038241 0.00034116 0.00000013 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.46814153 -0.00008433 -0.00007530 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.45655404 -0.00016800 -0.00016152 0.00000003 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.40410924 -0.00025161 -0.00026866 0.00000007 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.39294185 0.00113549 0.00097489 0.00000111 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.38434712 -0.00016483 -0.00023706 0.00000004 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.37606845 -0.00107169 -0.00029667 0.00000032 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.36988118 -0.00029090 -0.00007924 0.00000002 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.34829625 0.00048342 0.00028365 0.00000014 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.40627765 -0.00000606 -0.00004314 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.39469016 -0.00000334 -0.00003481 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.34224536 -0.00002097 -0.00004347 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.33107797 0.00026622 0.00033039 0.00000009 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.32248324 -0.00003883 -0.00004882 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.31420457 0.00009768 0.00010111 0.00000001 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.30801730 0.00006379 0.00007801 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.28643237 0.00001663 0.00003694 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.49379137 -0.00013579 -0.00010093 0.00000001 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.48220388 -0.00017102 -0.00012249 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.42975908 -0.00032020 -0.00064387 0.00000021 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.41859170 0.00344436 0.00420021 0.00001447 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.40999696 -0.00049981 -0.00078729 0.00000039 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.40171829 0.00136390 0.00154462 0.00000211 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.39553103 0.00075117 0.00077173 0.00000058 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.37394610 -0.00046982 -0.00002992 0.00000001 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.50514848 -0.00014510 -0.00014474 0.00000002 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.49356099 0.00009738 0.00015510 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.44111619 -0.00025974 0.00014409 -0.00000004 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.42994881 -0.00493023 -0.00633821 0.00003125 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.42135407 0.00068151 0.00086948 0.00000059 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.41307540 -0.00226113 -0.00237985 0.00000538 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.40688814 -0.00176401 -0.00165523 0.00000292 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.38530321 -0.00112294 -0.00106944 0.00000120 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.47888959 0.00034579 0.00037113 0.00000013 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.46730210 -0.00173117 -0.00176998 0.00000306 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.41485730 -0.00010432 -0.00014794 0.00000002 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.40368992 -0.00007159 -0.00009355 0.00000001 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.39509518 -0.00015613 -0.00017516 0.00000003 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.38681651 -0.00004757 -0.00006440 0.00000000 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.38062925 -0.00010270 -0.00013818 0.00000001 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.35904432 0.00003208 0.00003291 0.00000000 VJTIM 2 Mu2.0002 In2.001 In1.002 4.20042090 -0.10941922 0.02615537 -0.00286190 VJTIM 2 Mu2.0001 In2.002 In1.009 0.28844290 0.00025863 -0.00025080 -0.00000006 VJTIM 2 Mu2.0002 In2.002 In1.009 0.29972377 -0.00008240 0.00012799 -0.00000001 VJTIM 2 Mu2.0001 In2.002 In1.010 0.24047771 0.00017852 -0.00017335 -0.00000003 VJTIM 2 Mu2.0002 In2.002 In1.010 0.25175857 0.00032740 -0.00032979 -0.00000011 VJTIM 2 Mu2.0003 In2.002 In1.010 0.25744175 -0.00000926 0.00001537 0.00000000 VJTIM 2 Mu2.0004 In2.002 In1.010 0.26739200 0.00002636 -0.00001872 0.00000000 VJTIM 2 Mu2.0005 In2.002 In1.010 0.28452839 -0.00040107 0.00043877 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2 Mu2.0001 In2.003 In1.008 -0.31077727 -0.00006621 -0.00004682 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.29949640 0.00012724 0.00018670 0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.29381322 0.00003060 -0.00002990 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.28386298 -0.00036410 -0.00035767 0.00000013 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.26672658 0.00019187 0.00015440 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.26068832 0.00008880 0.00009802 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.24592042 -0.00008221 -0.00010112 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.23468816 0.00017658 0.00015573 0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.22907295 0.00026456 0.00032327 0.00000009 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.21872281 -0.00023520 -0.00027591 0.00000006 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.20262589 0.00001809 0.00003545 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.19844099 -0.00023029 -0.00025014 0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.33794216 0.00010396 -0.00006976 -0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.32666129 0.00225003 0.00253681 0.00000571 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.32097811 0.00056487 0.00067800 0.00000038 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.31102787 0.00071083 0.00078965 0.00000056 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.29389147 0.00072389 0.00059945 0.00000043 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.28785321 0.00020532 0.00018321 0.00000004 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.27308531 0.00038010 0.00027496 0.00000010 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.26185305 -0.00595395 -0.00639371 0.00003807 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.25623784 -0.00101776 -0.00110585 0.00000113 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.24588770 0.00304512 0.00311643 0.00000949 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.22979078 0.00071406 0.00049539 0.00000035 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.22560588 -0.00073448 -0.00061214 0.00000045 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.38590735 -0.00026896 -0.00029075 0.00000008 VJTIM 2 Mu2.0002 In2.003 In1.010 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Mu2.0002 In2.004 In1.006 -0.26367996 0.00158182 0.00165703 0.00000262 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.25799678 0.00020503 0.00016939 0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.24804654 -0.00105914 -0.00102633 0.00000109 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.23091014 0.00014562 0.00011199 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.22487188 0.00029154 0.00023824 0.00000007 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.21010398 0.00006690 0.00006826 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.19887172 0.00119857 0.00107202 0.00000128 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.19325651 0.00022210 0.00021073 0.00000005 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.18290637 0.00238740 0.00203902 0.00000487 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.16680945 0.00013245 0.00012481 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.16262455 0.00049994 0.00031116 0.00000016 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.33135473 -0.00065737 -0.00074989 0.00000049 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.32007386 -0.00375215 -0.00426625 0.00001601 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.31439068 -0.00099814 -0.00108842 0.00000109 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.30444044 0.00017313 0.00007408 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.28730404 0.00180556 0.00193355 0.00000349 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.28126578 0.00037716 0.00032809 0.00000012 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.26649788 -0.00000877 -0.00003026 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.25526562 -0.00531296 -0.00571161 0.00003035 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.24965041 -0.00123774 -0.00133216 0.00000165 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.23930027 0.00096780 0.00108086 0.00000105 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.22320334 -0.00167049 -0.00157078 0.00000262 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.21901845 0.00216222 0.00195164 0.00000422 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.42089521 -0.00016838 -0.00020101 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.40961435 -0.00033704 -0.00039009 0.00000013 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.40393117 0.00008718 0.00009928 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.39398092 0.00029590 0.00029551 0.00000009 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.37684453 -0.00007003 -0.00005488 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.37080627 -0.00012199 -0.00012063 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.35603836 -0.00000687 -0.00002307 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.34480610 0.00021488 0.00025087 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.33919090 -0.00008292 -0.00006173 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.32884076 -0.00053330 -0.00058346 0.00000031 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.31274383 -0.00004936 -0.00007815 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.30855894 -0.00005952 -0.00004925 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.44806010 0.00003876 0.00006200 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.43677924 -0.00200025 -0.00223345 0.00000447 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.43109606 -0.00049824 -0.00056898 0.00000028 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.42114581 -0.00078023 -0.00081901 0.00000064 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.40400942 0.00031934 0.00049258 0.00000016 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.39797116 -0.00002117 0.00004908 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.38320325 0.00043038 0.00039232 0.00000017 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.37197099 -0.00510187 -0.00575967 0.00002939 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.36635579 -0.00110034 -0.00126173 0.00000139 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.35600565 0.00216280 0.00231503 0.00000501 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.33990872 -0.00031126 -0.00059993 0.00000019 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.33572383 0.00003216 0.00033938 0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.49602530 -0.00036891 -0.00035180 0.00000013 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.48474443 0.00008702 0.00021561 0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.47906125 -0.00008761 -0.00008198 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.46911100 -0.00064070 -0.00051430 0.00000033 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.45197461 -0.00052424 -0.00016507 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.44593635 -0.00043569 -0.00035190 0.00000015 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.43116845 0.00008690 0.00002091 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.41993619 0.00145794 0.00186373 0.00000272 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.41432098 0.00054021 0.00054212 0.00000029 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.40397084 0.00156200 0.00131201 0.00000205 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.38787391 0.00233363 0.00182637 0.00000426 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.38368902 -0.00266070 -0.00226932 0.00000604 VJTIM 2 Mu2.0001 In2.005 In1.004 0.26222027 -0.00046386 0.00041712 -0.00000019 VJTIM 2 Mu2.0002 In2.005 In1.004 0.27350114 -0.00116801 0.00118302 -0.00000138 VJTIM 2 Mu2.0003 In2.005 In1.004 0.27918431 0.00004201 -0.00008141 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.004 0.28913456 0.00018097 -0.00016628 -0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.005 0.24522668 -0.00043809 0.00036880 -0.00000016 VJTIM 2 Mu2.0002 In2.005 In1.005 0.25650755 -0.00178085 0.00182678 -0.00000325 VJTIM 2 Mu2.0003 In2.005 In1.005 0.26219073 -0.00031215 0.00036721 -0.00000011 VJTIM 2 Mu2.0004 In2.005 In1.005 0.27214097 -0.00029109 0.00026667 -0.00000008 VJTIM 2 Mu2.0005 In2.005 In1.005 0.28927737 0.00070147 -0.00084242 -0.00000059 VJTIM 2 Mu2.0006 In2.005 In1.005 0.29531563 0.00021740 -0.00021054 -0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.32193828 -0.00098700 -0.00102176 0.00000101 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.31065742 -0.00252438 -0.00267249 0.00000675 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.30497424 -0.00040256 -0.00036712 0.00000015 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.29502399 0.00200226 0.00204694 0.00000410 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.27788760 -0.00030198 -0.00027163 0.00000008 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.27184934 -0.00051799 -0.00042633 0.00000022 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.25708143 -0.00010841 -0.00010131 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.24584917 0.00073730 0.00073395 0.00000054 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.24023397 -0.00002075 -0.00005363 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.22988383 0.00067478 0.00059554 0.00000040 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.21378690 -0.00086836 -0.00083532 0.00000073 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.20960201 0.00081608 0.00070411 0.00000057 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.37833218 0.00120418 0.00117365 0.00000141 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.36705131 0.00647090 0.00745416 0.00004824 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.36136814 0.00170008 0.00191334 0.00000325 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.35141789 -0.00016434 0.00006582 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.33428149 -0.00339997 -0.00346818 0.00001179 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.32824324 -0.00078995 -0.00070962 0.00000056 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.31347533 0.00006631 -0.00000931 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.30224307 -0.00212247 -0.00242151 0.00000514 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.29662787 -0.00067157 -0.00077828 0.00000052 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.28627773 -0.00028782 -0.00025849 0.00000007 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.27018080 -0.00153883 -0.00155094 0.00000239 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.26599591 0.00124513 0.00118874 0.00000148 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.46787267 0.00033945 0.00034587 0.00000012 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.45659180 0.00024958 0.00024640 0.00000006 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.45090862 -0.00003030 -0.00007824 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.44095838 -0.00007381 -0.00015159 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.42382198 -0.00005504 -0.00001381 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.41778372 0.00004975 0.00006946 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.40301582 0.00006384 0.00006030 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.39178356 0.00000482 0.00001672 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.38616835 -0.00000184 0.00003974 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.37581821 -0.00005640 -0.00003377 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.35972129 0.00044572 0.00048406 0.00000022 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.35553639 -0.00030009 -0.00032182 0.00000010 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.49503756 0.00036772 0.00021979 0.00000008 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.48375669 0.00426897 0.00477285 0.00002038 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.47807351 0.00083293 0.00103303 0.00000086 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.46812327 0.00163480 0.00165162 0.00000270 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.45098687 -0.00057552 -0.00101137 0.00000058 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.44494861 0.00019532 0.00001330 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.43018071 0.00026616 0.00018221 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.41894845 -0.00235189 -0.00262434 0.00000617 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.41333324 -0.00050216 -0.00060837 0.00000031 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.40298310 0.00059067 0.00058100 0.00000034 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.38688618 -0.00052342 -0.00069823 0.00000037 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.38270128 0.00024766 0.00042416 0.00000011 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.54300275 0.00042193 0.00041283 0.00000017 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.53172188 -0.00063320 -0.00094507 0.00000060 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.52603870 -0.00004442 -0.00005284 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.51608846 0.00073277 0.00043269 0.00000032 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.49895206 0.00107259 0.00025829 0.00000028 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.49291380 0.00088780 0.00065414 0.00000058 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.47814590 -0.00020173 -0.00020368 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.46691364 0.00101839 0.00120581 0.00000123 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.46129844 0.00010575 0.00006712 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.45094829 0.00021286 0.00003905 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.43485137 0.00048942 0.00008500 0.00000004 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.43066647 -0.00079702 -0.00050378 0.00000040 VJTIM 2 Mu2.0001 In2.006 In1.004 0.22895317 -0.00064553 0.00060186 -0.00000039 VJTIM 2 Mu2.0002 In2.006 In1.004 0.24023404 -0.00069023 0.00065964 -0.00000046 VJTIM 2 Mu2.0003 In2.006 In1.004 0.24591722 -0.00002871 0.00004377 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.004 0.25586746 0.00000022 -0.00001325 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.004 0.27300386 0.00059121 -0.00062585 -0.00000037 VJTIM 2 Mu2.0006 In2.006 In1.004 0.27904212 0.00004864 -0.00004849 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.004 0.29381002 0.00022164 -0.00023306 -0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.005 0.21195958 -0.00022565 0.00020765 -0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.005 0.22324045 -0.00016867 0.00014424 -0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.005 0.22892363 0.00005931 -0.00006190 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.005 0.23887388 0.00001477 -0.00000172 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.005 0.25601027 -0.00008885 0.00010015 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.005 0.26204853 -0.00009184 0.00008832 -0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.005 0.27681643 -0.00014504 0.00014915 -0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.005 0.28804869 0.00021218 -0.00022423 -0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.005 0.29366390 -0.00023422 0.00024834 -0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.35520538 -0.00106422 -0.00118656 0.00000126 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.34392451 -0.00132926 -0.00142663 0.00000190 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.33824134 -0.00025291 -0.00027679 0.00000007 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.32829109 0.00008351 0.00011293 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.31115469 0.00172075 0.00186345 0.00000321 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.30511643 0.00012511 0.00012034 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.29034853 0.00042830 0.00048946 0.00000021 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.27911627 -0.00066892 -0.00072718 0.00000049 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.27350107 0.00040488 0.00045348 0.00000018 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.26315092 0.00099159 0.00106237 0.00000105 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.24705400 0.00133881 0.00142170 0.00000190 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.24286910 -0.00072199 -0.00075836 0.00000055 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.41159928 0.00107677 0.00117979 0.00000127 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.40031841 0.00086578 0.00085893 0.00000074 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.39463523 0.00039642 0.00036457 0.00000014 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.38468499 -0.00051154 -0.00052517 0.00000027 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.36754859 0.00054852 0.00053919 0.00000030 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.36151033 0.00022179 0.00022835 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.34674243 0.00016228 0.00019556 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.33551017 -0.00025525 -0.00029121 0.00000007 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.32989497 0.00046186 0.00051824 0.00000024 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.31954482 0.00105267 0.00115356 0.00000121 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.30344790 0.00134760 0.00150037 0.00000202 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.29926300 -0.00073950 -0.00081031 0.00000060 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.50113977 0.00042985 0.00044073 0.00000019 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.48985890 0.00051998 0.00053352 0.00000028 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.48417572 -0.00002426 0.00001096 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.47422548 0.00007945 0.00004672 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.45708908 -0.00031134 -0.00042009 0.00000013 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.45105082 -0.00007465 -0.00006781 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.43628292 -0.00019775 -0.00022912 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.42505066 0.00033502 0.00038470 0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.41943545 -0.00016913 -0.00019532 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.40908531 -0.00041982 -0.00047544 0.00000020 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.39298838 -0.00054843 -0.00062609 0.00000034 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.38880349 0.00027156 0.00030469 0.00000008 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.52830466 -0.00001691 0.00002484 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.51702379 -0.00040779 -0.00043960 0.00000018 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.51134061 -0.00011907 -0.00011691 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.50139037 -0.00014786 -0.00015514 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.48425397 0.00000411 0.00009289 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.47821571 -0.00001985 0.00000366 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.46344781 -0.00000404 -0.00000838 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.45221555 0.00005009 0.00006560 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.44660034 -0.00001553 -0.00000721 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.43625020 -0.00003952 -0.00004626 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.42015327 0.00006631 0.00005374 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.41596838 -0.00005724 -0.00005044 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.57626985 0.00033688 0.00033072 0.00000011 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.56498898 0.00053114 0.00055976 0.00000030 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.55930580 0.00016031 0.00012344 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.54935556 -0.00020933 -0.00012131 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.53221916 -0.00012885 -0.00003114 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.52618090 -0.00006411 -0.00003341 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.51141300 0.00006667 0.00007336 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.50018074 -0.00012714 -0.00014459 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.49456553 0.00013791 0.00014835 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.48421539 0.00031566 0.00034142 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.46811847 0.00039251 0.00045728 0.00000018 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.46393357 -0.00019627 -0.00022561 0.00000004 VJTIM 2 Mu2.0002 In4.001 In3.002 4.19496723 -0.11860825 0.02838896 -0.00336716 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.38309085 -0.00007429 -0.00008906 0.00000001 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.37180998 0.00006247 0.00008098 0.00000001 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.36612680 -0.00003352 -0.00007682 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.35617656 0.00020211 0.00027667 0.00000006 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.33904016 -0.00011305 -0.00013049 0.00000001 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.33300190 -0.00003862 -0.00003335 0.00000000 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.31823400 0.00003998 0.00004887 0.00000000 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.30700174 -0.00015540 -0.00018742 0.00000003 VJTIM 2 Mu2.0009 In4.002 In3.004 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0.00061567 0.00084016 0.00000052 VJTIM 2 Mu2.0011 In4.002 In3.006 -0.37381030 -0.00056689 -0.00050257 0.00000028 VJTIM 2 Mu2.0012 In4.002 In3.006 -0.36962541 0.00051438 0.00049956 0.00000026 VJTIM 2 Mu2.0001 In4.002 In3.007 -0.50761153 -0.00023362 -0.00021743 0.00000005 VJTIM 2 Mu2.0002 In4.002 In3.007 -0.49633066 -0.00037841 -0.00045964 0.00000017 VJTIM 2 Mu2.0003 In4.002 In3.007 -0.49064748 -0.00007419 -0.00016828 0.00000001 VJTIM 2 Mu2.0004 In4.002 In3.007 -0.48069724 0.00106665 0.00116300 0.00000124 VJTIM 2 Mu2.0005 In4.002 In3.007 -0.46356084 -0.00051655 -0.00047159 0.00000024 VJTIM 2 Mu2.0006 In4.002 In3.007 -0.45752258 -0.00026550 -0.00021420 0.00000006 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.44275468 0.00022256 0.00032439 0.00000007 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.43152242 -0.00067206 -0.00075609 0.00000051 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.42590722 -0.00041453 -0.00068100 0.00000028 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.41555707 -0.00130456 -0.00167973 0.00000219 VJTIM 2 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0.00078268 0.00000055 VJTIM 2 Mu2.0012 In4.003 In3.004 -0.28220154 -0.00099461 -0.00100256 0.00000100 VJTIM 2 Mu2.0001 In4.003 In3.005 -0.48205154 0.00010756 0.00014615 0.00000002 VJTIM 2 Mu2.0002 In4.003 In3.005 -0.47077067 0.00013248 0.00025168 0.00000003 VJTIM 2 Mu2.0003 In4.003 In3.005 -0.46508750 -0.00022092 -0.00016141 0.00000004 VJTIM 2 Mu2.0004 In4.003 In3.005 -0.45513725 0.00006895 0.00010204 0.00000001 VJTIM 2 Mu2.0005 In4.003 In3.005 -0.43800085 0.00011590 0.00007045 0.00000001 VJTIM 2 Mu2.0006 In4.003 In3.005 -0.43196260 0.00001482 -0.00000104 0.00000000 VJTIM 2 Mu2.0007 In4.003 In3.005 -0.41719469 -0.00086251 -0.00120186 0.00000104 VJTIM 2 Mu2.0008 In4.003 In3.005 -0.40596243 0.00647350 0.00745847 0.00004828 VJTIM 2 Mu2.0009 In4.003 In3.005 -0.40034723 0.00131635 0.00148595 0.00000196 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.38999708 -0.00317177 -0.00349816 0.00001110 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.37390016 0.00043725 0.00099227 0.00000043 VJTIM 2 Mu2.0012 In4.003 In3.005 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VJTIM 2 Mu2.0001 In4.003 In3.007 -0.51905850 0.00000102 0.00001760 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.007 -0.50777763 0.00032384 0.00031245 0.00000010 VJTIM 2 Mu2.0003 In4.003 In3.007 -0.50209445 -0.00017744 -0.00015712 0.00000003 VJTIM 2 Mu2.0004 In4.003 In3.007 -0.49214421 -0.00041024 -0.00028013 0.00000011 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.47500781 0.00009387 0.00005368 0.00000001 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.46896955 0.00018944 0.00016024 0.00000003 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.45420165 0.00014339 0.00032626 0.00000005 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.44296939 -0.00279916 -0.00313463 0.00000877 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.43735418 -0.00019722 -0.00069978 0.00000014 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.42700404 -0.00482762 -0.00609549 0.00002943 VJTIM 2 Mu2.0011 In4.003 In3.007 -0.41090711 0.00139983 0.00162371 0.00000227 VJTIM 2 Mu2.0012 In4.003 In3.007 -0.40672222 -0.00246438 -0.00236450 0.00000583 VJTIM 3 Mu3.0001 In3.004 In1.006 -0.25236359 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In3.004 In1.007 -0.30875749 0.00004301 0.00003058 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.007 -0.25287158 -0.00006159 -0.00005067 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.007 -0.24017860 -0.00001972 -0.00000289 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.007 -0.23170447 0.00053595 0.00050884 0.00000027 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.19505530 -0.00070141 -0.00067070 0.00000047 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.17864660 -0.00067529 -0.00060783 0.00000041 VJTIM 3 Mu3.0007 In3.004 In1.007 -0.17533393 0.00063606 0.00057236 0.00000036 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.16815310 0.00310429 0.00271970 0.00000844 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.15193051 0.00126851 0.00097759 0.00000124 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.14685035 0.00097541 0.00072651 0.00000071 VJTIM 3 Mu3.0011 In3.004 In1.007 -0.13664594 0.00137694 0.00098285 0.00000135 VJTIM 3 Mu3.0012 In3.004 In1.007 -0.11845891 -0.00038688 -0.00026035 0.00000010 VJTIM 3 Mu3.0013 In3.004 In1.007 -0.11186103 -0.00008750 -0.00004924 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.39829797 -0.00000990 -0.00003236 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.34241207 -0.00006869 -0.00006815 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.32971909 -0.00002950 -0.00002009 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.008 -0.32124495 -0.00011786 -0.00014368 0.00000002 VJTIM 3 Mu3.0005 In3.004 In1.008 -0.28459578 -0.00034282 -0.00039110 0.00000013 VJTIM 3 Mu3.0006 In3.004 In1.008 -0.26818709 0.00031063 0.00034048 0.00000011 VJTIM 3 Mu3.0007 In3.004 In1.008 -0.26487442 0.00016660 0.00018445 0.00000003 VJTIM 3 Mu3.0008 In3.004 In1.008 -0.25769359 -0.00002089 -0.00002328 0.00000000 VJTIM 3 Mu3.0009 In3.004 In1.008 -0.24147100 -0.00012507 -0.00014111 0.00000002 VJTIM 3 Mu3.0010 In3.004 In1.008 -0.23639083 -0.00006746 -0.00007177 0.00000000 VJTIM 3 Mu3.0011 In3.004 In1.008 -0.22618643 0.00004767 0.00005309 0.00000000 VJTIM 3 Mu3.0012 In3.004 In1.008 -0.20799939 -0.00003310 -0.00003154 0.00000000 VJTIM 3 Mu3.0013 In3.004 In1.008 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Mu3.0013 In3.004 In1.009 -0.22856641 -0.00000530 -0.00002118 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.47342806 0.00012180 0.00012257 0.00000001 VJTIM 3 Mu3.0002 In3.004 In1.010 -0.41754215 -0.00011143 -0.00011693 0.00000001 VJTIM 3 Mu3.0003 In3.004 In1.010 -0.40484917 -0.00039108 -0.00042420 0.00000017 VJTIM 3 Mu3.0004 In3.004 In1.010 -0.39637503 0.00059292 0.00061507 0.00000036 VJTIM 3 Mu3.0005 In3.004 In1.010 -0.35972586 0.00003089 0.00002301 0.00000000 VJTIM 3 Mu3.0006 In3.004 In1.010 -0.34331717 -0.00013687 -0.00016440 0.00000002 VJTIM 3 Mu3.0007 In3.004 In1.010 -0.34000450 0.00003615 0.00003526 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.010 -0.33282367 0.00054863 0.00046873 0.00000026 VJTIM 3 Mu3.0009 In3.004 In1.010 -0.31660108 -0.00103656 -0.00111679 0.00000116 VJTIM 3 Mu3.0010 In3.004 In1.010 -0.31152092 -0.00027066 -0.00030641 0.00000008 VJTIM 3 Mu3.0011 In3.004 In1.010 -0.30131651 -0.00086643 -0.00076746 0.00000066 VJTIM 3 Mu3.0012 In3.004 In1.010 -0.28312947 0.00062860 0.00070830 0.00000045 VJTIM 3 Mu3.0013 In3.004 In1.010 -0.27653160 0.00003123 -0.00003001 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.004 0.24428124 0.00008173 -0.00005891 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.005 0.22728765 0.00006855 -0.00005346 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.005 0.28317356 0.00002087 -0.00002436 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.005 0.29586654 0.00005170 -0.00004904 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.33987731 -0.00009366 -0.00007702 0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.28399141 -0.00003809 -0.00006620 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.27129843 0.00029972 0.00030862 0.00000009 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.26282429 -0.00081617 -0.00087408 0.00000071 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.22617512 0.00099529 0.00108006 0.00000107 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.20976643 0.00098748 0.00100082 0.00000099 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.20645376 -0.00206194 -0.00202948 0.00000418 VJTIM 3 Mu3.0008 In3.005 In1.006 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VJTIM 3 Mu3.0008 In3.005 In1.007 -0.25566683 0.00458475 0.00466478 0.00002139 VJTIM 3 Mu3.0009 In3.005 In1.007 -0.23944424 -0.00189575 -0.00169387 0.00000321 VJTIM 3 Mu3.0010 In3.005 In1.007 -0.23436407 -0.00131604 -0.00100533 0.00000132 VJTIM 3 Mu3.0011 In3.005 In1.007 -0.22415967 0.00273666 0.00254994 0.00000698 VJTIM 3 Mu3.0012 In3.005 In1.007 -0.20597263 -0.00002258 0.00002411 0.00000000 VJTIM 3 Mu3.0013 In3.005 In1.007 -0.19937475 0.00052095 0.00043322 0.00000023 VJTIM 3 Mu3.0001 In3.005 In1.008 -0.48581170 -0.00004153 -0.00002386 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.008 -0.42992579 0.00001613 0.00001519 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.008 -0.41723281 -0.00000883 -0.00004764 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.008 -0.40875868 0.00023176 0.00033414 0.00000008 VJTIM 3 Mu3.0005 In3.005 In1.008 -0.37210951 -0.00037596 -0.00043834 0.00000016 VJTIM 3 Mu3.0006 In3.005 In1.008 -0.35570081 -0.00046013 -0.00054727 0.00000025 VJTIM 3 Mu3.0007 In3.005 In1.008 -0.35238814 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0.00000005 VJTIM 3 Mu3.0007 In3.005 In1.010 -0.42751823 0.00025441 0.00021862 0.00000006 VJTIM 3 Mu3.0008 In3.005 In1.010 -0.42033740 -0.00195158 -0.00194930 0.00000380 VJTIM 3 Mu3.0009 In3.005 In1.010 -0.40411481 0.00205211 0.00153572 0.00000315 VJTIM 3 Mu3.0010 In3.005 In1.010 -0.39903464 0.00197348 0.00167516 0.00000331 VJTIM 3 Mu3.0011 In3.005 In1.010 -0.38883023 -0.00035625 -0.00009836 0.00000004 VJTIM 3 Mu3.0012 In3.005 In1.010 -0.37064320 0.00039864 0.00038073 0.00000015 VJTIM 3 Mu3.0013 In3.005 In1.010 -0.36404532 0.00000755 -0.00002282 0.00000000 VJTIM 3 Mu3.0001 In3.006 In1.004 0.23292413 0.00002978 -0.00002927 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.004 0.28881004 0.00008630 -0.00009397 -0.00000001 VJTIM 3 Mu3.0001 In3.006 In1.005 0.21593054 -0.00003157 0.00001926 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.005 0.27181645 0.00000558 -0.00000286 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.005 0.28450943 -0.00005320 0.00003815 0.00000000 VJTIM 3 Mu3.0004 In3.006 In1.005 0.29298357 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0.00155275 0.00123915 0.00000192 VJTIM 3 Mu3.0012 In3.006 In1.010 -0.38200031 -0.00032682 -0.00032971 0.00000011 VJTIM 3 Mu3.0013 In3.006 In1.010 -0.37540243 0.00009723 0.00013961 0.00000001 VJTIM 3 Mu3.0001 In3.007 In1.004 0.20727428 0.00009239 -0.00008454 -0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.004 0.26316019 0.00011529 -0.00011381 -0.00000001 VJTIM 3 Mu3.0003 In3.007 In1.004 0.27585317 -0.00006620 0.00010099 -0.00000001 VJTIM 3 Mu3.0004 In3.007 In1.004 0.28432730 0.00033314 -0.00036684 -0.00000012 VJTIM 3 Mu3.0001 In3.007 In1.005 0.19028070 0.00000044 -0.00000297 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.005 0.24616660 -0.00011866 0.00011670 -0.00000001 VJTIM 3 Mu3.0003 In3.007 In1.005 0.25885958 -0.00009516 0.00008002 -0.00000001 VJTIM 3 Mu3.0004 In3.007 In1.005 0.26733372 -0.00024771 0.00020349 -0.00000005 VJTIM 3 Mu3.0001 In3.007 In1.006 -0.37688427 0.00002920 0.00007058 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.006 -0.32099836 -0.00025271 -0.00029406 0.00000007 VJTIM 3 Mu3.0003 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0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.009 -0.49409764 -0.00019025 -0.00025178 0.00000005 VJTIM 3 Mu3.0003 In3.007 In1.009 -0.48140466 -0.00050371 -0.00056892 0.00000029 VJTIM 3 Mu3.0004 In3.007 In1.009 -0.47293052 0.00088009 0.00101487 0.00000089 VJTIM 3 Mu3.0005 In3.007 In1.009 -0.43628135 0.00039378 0.00039091 0.00000015 VJTIM 3 Mu3.0006 In3.007 In1.009 -0.41987266 0.00007450 0.00010484 0.00000001 VJTIM 3 Mu3.0007 In3.007 In1.009 -0.41655999 0.00094142 0.00086354 0.00000081 VJTIM 3 Mu3.0008 In3.007 In1.009 -0.40937916 0.00461489 0.00578302 0.00002669 VJTIM 3 Mu3.0009 In3.007 In1.009 -0.39315657 0.00037481 0.00056245 0.00000021 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.38807641 0.00112522 0.00116953 0.00000132 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.37787200 -0.00038486 -0.00002338 0.00000001 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.35968496 0.00050162 0.00033042 0.00000017 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.35308709 -0.00006579 -0.00004697 0.00000000 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.59794874 0.00030192 0.00021957 0.00000007 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.54206283 -0.00028880 -0.00032670 0.00000009 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.52936985 -0.00084973 -0.00086109 0.00000073 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.52089571 0.00121568 0.00120403 0.00000146 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.48424654 0.00011387 0.00007542 0.00000001 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.46783785 -0.00032502 -0.00038696 0.00000013 VJTIM 3 Mu3.0007 In3.007 In1.010 -0.46452518 -0.00013978 -0.00021250 0.00000003 VJTIM 3 Mu3.0008 In3.007 In1.010 -0.45734435 0.00118062 0.00080569 0.00000095 VJTIM 3 Mu3.0009 In3.007 In1.010 -0.44112176 -0.00283575 -0.00293663 0.00000833 VJTIM 3 Mu3.0010 In3.007 In1.010 -0.43604160 -0.00108061 -0.00106145 0.00000115 VJTIM 3 Mu3.0011 In3.007 In1.010 -0.42583719 -0.00247360 -0.00213807 0.00000529 VJTIM 3 Mu3.0012 In3.007 In1.010 -0.40765015 0.00149314 0.00134536 0.00000201 VJTIM 3 Mu3.0013 In3.007 In1.010 -0.40105228 0.00014033 0.00019642 0.00000003 VJTIM 3 Mu3.0001 In4.002 In2.002 0.21705881 0.00000041 0.00000674 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.002 0.27294472 -0.00013044 0.00012648 -0.00000002 VJTIM 3 Mu3.0003 In4.002 In2.002 0.28563769 -0.00008818 0.00008277 -0.00000001 VJTIM 3 Mu3.0004 In4.002 In2.002 0.29411183 -0.00084968 0.00096359 -0.00000082 VJTIM 3 Mu3.0001 In4.002 In2.003 -0.40932625 -0.00005710 -0.00008056 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.003 -0.35344034 -0.00061975 -0.00060110 0.00000037 VJTIM 3 Mu3.0003 In4.002 In2.003 -0.34074736 -0.00029681 -0.00022187 0.00000007 VJTIM 3 Mu3.0004 In4.002 In2.003 -0.33227323 0.00382379 0.00420264 0.00001607 VJTIM 3 Mu3.0005 In4.002 In2.003 -0.29562406 0.00099320 0.00117838 0.00000117 VJTIM 3 Mu3.0006 In4.002 In2.003 -0.27921536 -0.00157891 -0.00163622 0.00000258 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.27590269 0.00009517 0.00008348 0.00000001 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.26872187 0.00145173 0.00151071 0.00000219 VJTIM 3 Mu3.0009 In4.002 In2.003 -0.25249927 0.00119465 0.00124940 0.00000149 VJTIM 3 Mu3.0010 In4.002 In2.003 -0.24741911 0.00076532 0.00078421 0.00000060 VJTIM 3 Mu3.0011 In4.002 In2.003 -0.23721470 0.00018493 0.00018622 0.00000003 VJTIM 3 Mu3.0012 In4.002 In2.003 -0.21902767 -0.00026538 -0.00024292 0.00000006 VJTIM 3 Mu3.0013 In4.002 In2.003 -0.21242979 -0.00060112 -0.00053893 0.00000032 VJTIM 3 Mu3.0001 In4.002 In2.004 -0.51944419 0.00004439 0.00006182 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.004 -0.46355829 -0.00007708 -0.00012717 0.00000001 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.45086531 -0.00012680 -0.00017799 0.00000002 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.44239117 -0.00008508 -0.00017544 0.00000001 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.40574200 -0.00011537 -0.00015484 0.00000002 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.38933331 0.00017177 0.00033323 0.00000006 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.38602064 0.00009423 0.00010490 0.00000001 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.37883981 -0.00043899 -0.00049724 0.00000022 VJTIM 3 Mu3.0009 In4.002 In2.004 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In2.003 -0.34372019 0.00488832 0.00548271 0.00002680 VJTIM 3 Mu3.0005 In4.003 In2.003 -0.30707102 0.00061739 0.00073025 0.00000045 VJTIM 3 Mu3.0006 In4.003 In2.003 -0.29066233 -0.00084453 -0.00035740 0.00000030 VJTIM 3 Mu3.0007 In4.003 In2.003 -0.28734966 0.00021310 0.00023300 0.00000005 VJTIM 3 Mu3.0008 In4.003 In2.003 -0.28016883 0.00102543 0.00108985 0.00000112 VJTIM 3 Mu3.0009 In4.003 In2.003 -0.26394624 0.00071676 0.00076436 0.00000055 VJTIM 3 Mu3.0010 In4.003 In2.003 -0.25886608 0.00059105 0.00061982 0.00000037 VJTIM 3 Mu3.0011 In4.003 In2.003 -0.24866167 0.00028349 0.00029306 0.00000008 VJTIM 3 Mu3.0012 In4.003 In2.003 -0.23047463 -0.00016658 -0.00015316 0.00000003 VJTIM 3 Mu3.0013 In4.003 In2.003 -0.22387676 -0.00050836 -0.00044664 0.00000023 VJTIM 3 Mu3.0001 In4.003 In2.004 -0.53089116 0.00008129 0.00007552 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.004 -0.47500525 -0.00003942 -0.00010815 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.004 -0.46231227 -0.00013789 -0.00021820 0.00000003 VJTIM 3 Mu3.0004 In4.003 In2.004 -0.45383814 -0.00311879 -0.00336093 0.00001048 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.41718897 -0.00007334 -0.00009649 0.00000001 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.40078028 -0.00048169 -0.00008322 0.00000004 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.39746760 0.00001732 0.00001151 0.00000000 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.39028678 -0.00034852 -0.00040182 0.00000014 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.37406418 0.00045355 0.00052309 0.00000024 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.36898402 0.00012619 0.00014187 0.00000002 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.35877961 0.00014447 0.00014603 0.00000002 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.34059258 -0.00002399 -0.00003030 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.33399470 0.00000172 -0.00001415 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.57786861 -0.00017966 -0.00014704 0.00000003 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.52198271 -0.00006757 0.00015628 -0.00000001 VJTIM 3 Mu3.0003 In4.003 In2.005 -0.50928973 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Mu3.0003 In4.003 In2.006 -0.54255683 0.00048661 0.00043592 0.00000021 VJTIM 3 Mu3.0004 In4.003 In2.006 -0.53408269 -0.00145555 -0.00146028 0.00000213 VJTIM 3 Mu3.0005 In4.003 In2.006 -0.49743352 -0.00036539 -0.00039309 0.00000014 VJTIM 3 Mu3.0006 In4.003 In2.006 -0.48102483 -0.00006120 -0.00008203 0.00000001 VJTIM 3 Mu3.0007 In4.003 In2.006 -0.47771216 0.00002152 0.00005308 0.00000000 VJTIM 3 Mu3.0008 In4.003 In2.006 -0.47053133 -0.00104850 -0.00113471 0.00000119 VJTIM 3 Mu3.0009 In4.003 In2.006 -0.45430874 0.00126664 0.00141579 0.00000179 VJTIM 3 Mu3.0010 In4.003 In2.006 -0.44922857 0.00020480 0.00024732 0.00000005 VJTIM 3 Mu3.0011 In4.003 In2.006 -0.43902417 0.00070999 0.00073570 0.00000052 VJTIM 3 Mu3.0012 In4.003 In2.006 -0.42083713 -0.00019783 -0.00022168 0.00000004 VJTIM 3 Mu3.0013 In4.003 In2.006 -0.41423925 -0.00011399 -0.00011984 0.00000001 VJTIM 4 Mu4.0002 In3.002 In2.001 4.19536525 0.11856112 -0.02837640 -0.00336434 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.25952028 0.00007625 0.00005216 0.00000000 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.24834063 0.00077477 0.00077780 0.00000060 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.24275484 -0.00004094 -0.00000636 0.00000000 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.23198919 -0.00088473 -0.00092222 0.00000082 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.21970098 0.00006280 0.00003566 0.00000000 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.21186794 -0.00039586 -0.00036088 0.00000014 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.19475556 0.00083104 0.00080242 0.00000067 VJTIM 4 Mu4.0008 In3.004 In2.003 -0.18349089 -0.00087513 -0.00076239 0.00000067 VJTIM 4 Mu4.0009 In3.004 In2.003 -0.17785181 0.00042762 0.00041528 0.00000018 VJTIM 4 Mu4.0010 In3.004 In2.003 -0.16760452 0.00238190 0.00204249 0.00000487 VJTIM 4 Mu4.0011 In3.004 In2.003 -0.15077465 -0.00143009 -0.00107994 0.00000154 VJTIM 4 Mu4.0012 In3.004 In2.003 -0.14688721 -0.00118357 -0.00085319 0.00000101 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.36963823 0.00023587 0.00030353 0.00000007 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.35845857 0.00020413 0.00024391 0.00000005 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.35287278 0.00043516 0.00044421 0.00000019 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.34210713 0.00107646 0.00119000 0.00000128 VJTIM 4 Mu4.0005 In3.004 In2.004 -0.32981893 0.00003672 0.00006110 0.00000000 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.32198588 0.00060771 0.00062432 0.00000038 VJTIM 4 Mu4.0007 In3.004 In2.004 -0.30487350 -0.00004628 -0.00008936 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.29360884 -0.00043071 -0.00045786 0.00000020 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.28796975 -0.00005074 0.00002278 0.00000000 VJTIM 4 Mu4.0010 In3.004 In2.004 -0.27772246 0.00110781 0.00126897 0.00000141 VJTIM 4 Mu4.0011 In3.004 In2.004 -0.26089259 -0.00091068 -0.00096209 0.00000088 VJTIM 4 Mu4.0012 In3.004 In2.004 -0.25700515 -0.00067555 -0.00065171 0.00000044 VJTIM 4 Mu4.0001 In3.004 In2.005 -0.41661568 -0.00040214 -0.00047242 0.00000019 VJTIM 4 Mu4.0002 In3.004 In2.005 -0.40543603 -0.00023999 -0.00024375 0.00000006 VJTIM 4 Mu4.0003 In3.004 In2.005 -0.39985024 -0.00059650 -0.00053553 0.00000032 VJTIM 4 Mu4.0004 In3.004 In2.005 -0.38908459 -0.00170432 -0.00198214 0.00000338 VJTIM 4 Mu4.0005 In3.004 In2.005 -0.37679638 -0.00013534 -0.00018275 0.00000002 VJTIM 4 Mu4.0006 In3.004 In2.005 -0.36896334 -0.00093701 -0.00099606 0.00000093 VJTIM 4 Mu4.0007 In3.004 In2.005 -0.35185096 -0.00016742 -0.00022293 0.00000004 VJTIM 4 Mu4.0008 In3.004 In2.005 -0.34058629 0.00004470 0.00005503 0.00000000 VJTIM 4 Mu4.0009 In3.004 In2.005 -0.33494721 0.00008918 0.00014496 0.00000001 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.32469992 0.00055673 0.00069056 0.00000038 VJTIM 4 Mu4.0011 In3.004 In2.005 -0.30787005 0.00036713 0.00038711 0.00000014 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.30398261 0.00004071 0.00005724 0.00000000 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.44988278 -0.00059911 -0.00067094 0.00000040 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.43870312 -0.00122081 -0.00126763 0.00000155 VJTIM 4 Mu4.0003 In3.004 In2.006 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VJTIM 4 Mu4.0001 In3.005 In2.003 -0.34703401 -0.00016523 -0.00004184 0.00000001 VJTIM 4 Mu4.0002 In3.005 In2.003 -0.33585435 -0.00318971 -0.00369758 0.00001179 VJTIM 4 Mu4.0003 In3.005 In2.003 -0.33026856 -0.00062690 -0.00069242 0.00000043 VJTIM 4 Mu4.0004 In3.005 In2.003 -0.31950291 -0.00120098 -0.00134505 0.00000162 VJTIM 4 Mu4.0005 In3.005 In2.003 -0.30721471 -0.00015857 -0.00027228 0.00000004 VJTIM 4 Mu4.0006 In3.005 In2.003 -0.29938166 -0.00023109 -0.00048740 0.00000011 VJTIM 4 Mu4.0007 In3.005 In2.003 -0.28226929 -0.00022496 -0.00020356 0.00000005 VJTIM 4 Mu4.0008 In3.005 In2.003 -0.27100462 0.00492267 0.00532981 0.00002624 VJTIM 4 Mu4.0009 In3.005 In2.003 -0.26536554 -0.00075032 -0.00077752 0.00000058 VJTIM 4 Mu4.0010 In3.005 In2.003 -0.25511825 0.00063582 0.00063512 0.00000040 VJTIM 4 Mu4.0011 In3.005 In2.003 -0.23828837 0.00043965 0.00008447 0.00000004 VJTIM 4 Mu4.0012 In3.005 In2.003 -0.23440093 0.00045066 0.00017228 0.00000008 VJTIM 4 Mu4.0001 In3.005 In2.004 -0.45715195 0.00054724 0.00063662 0.00000035 VJTIM 4 Mu4.0002 In3.005 In2.004 -0.44597230 0.00335082 0.00379765 0.00001273 VJTIM 4 Mu4.0003 In3.005 In2.004 -0.44038651 0.00157781 0.00177840 0.00000281 VJTIM 4 Mu4.0004 In3.005 In2.004 -0.42962086 0.00228546 0.00239046 0.00000546 VJTIM 4 Mu4.0005 In3.005 In2.004 -0.41733265 -0.00007342 0.00000710 0.00000000 VJTIM 4 Mu4.0006 In3.005 In2.004 -0.40949961 0.00036080 0.00060312 0.00000022 VJTIM 4 Mu4.0007 In3.005 In2.004 -0.39238723 0.00035519 0.00046629 0.00000017 VJTIM 4 Mu4.0008 In3.005 In2.004 -0.38112256 0.00418157 0.00475673 0.00001989 VJTIM 4 Mu4.0009 In3.005 In2.004 -0.37548348 -0.00067455 -0.00078180 0.00000053 VJTIM 4 Mu4.0010 In3.005 In2.004 -0.36523619 0.00233270 0.00255315 0.00000596 VJTIM 4 Mu4.0011 In3.005 In2.004 -0.34840632 0.00021753 -0.00005399 -0.00000001 VJTIM 4 Mu4.0012 In3.005 In2.004 -0.34451888 -0.00005669 -0.00032166 0.00000002 VJTIM 4 Mu4.0001 In3.005 In2.005 -0.50412941 -0.00081906 -0.00073766 0.00000060 VJTIM 4 Mu4.0002 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0.00115493 0.00000128 VJTIM 4 Mu4.0001 In3.006 In2.005 -0.51548652 0.00026386 -0.00010337 -0.00000003 VJTIM 4 Mu4.0002 In3.006 In2.005 -0.50430686 0.00599207 0.00663304 0.00003975 VJTIM 4 Mu4.0003 In3.006 In2.005 -0.49872107 0.00194433 0.00194351 0.00000378 VJTIM 4 Mu4.0004 In3.006 In2.005 -0.48795542 0.00198956 0.00225045 0.00000448 VJTIM 4 Mu4.0005 In3.006 In2.005 -0.47566722 0.00043789 0.00033317 0.00000015 VJTIM 4 Mu4.0006 In3.006 In2.005 -0.46783417 0.00129743 0.00121972 0.00000158 VJTIM 4 Mu4.0007 In3.006 In2.005 -0.45072179 0.00026665 0.00004760 0.00000001 VJTIM 4 Mu4.0008 In3.006 In2.005 -0.43945713 -0.00318652 -0.00352964 0.00001125 VJTIM 4 Mu4.0009 In3.006 In2.005 -0.43381804 0.00089176 0.00090669 0.00000081 VJTIM 4 Mu4.0010 In3.006 In2.005 -0.42357075 -0.00059812 -0.00069799 0.00000042 VJTIM 4 Mu4.0011 In3.006 In2.005 -0.40674088 0.00099026 0.00096573 0.00000096 VJTIM 4 Mu4.0012 In3.006 In2.005 -0.40285344 0.00067472 0.00069466 0.00000047 VJTIM 4 Mu4.0001 In3.006 In2.006 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0.00018537 0.00000001 VJTIM 4 Mu4.0010 In3.007 In2.005 -0.44922060 0.00149892 0.00191491 0.00000287 VJTIM 4 Mu4.0011 In3.007 In2.005 -0.43239073 0.00077489 0.00086125 0.00000067 VJTIM 4 Mu4.0012 In3.007 In2.005 -0.42850329 -0.00009433 -0.00002182 0.00000000 VJTIM 4 Mu4.0001 In3.007 In2.006 -0.57440346 -0.00110145 -0.00114451 0.00000126 VJTIM 4 Mu4.0002 In3.007 In2.006 -0.56322380 -0.00209194 -0.00206600 0.00000432 VJTIM 4 Mu4.0003 In3.007 In2.006 -0.55763802 -0.00064220 -0.00071233 0.00000046 VJTIM 4 Mu4.0004 In3.007 In2.006 -0.54687237 -0.00052967 -0.00043536 0.00000023 VJTIM 4 Mu4.0005 In3.007 In2.006 -0.53458416 0.00017495 0.00015290 0.00000003 VJTIM 4 Mu4.0006 In3.007 In2.006 -0.52675112 0.00059699 0.00052106 0.00000031 VJTIM 4 Mu4.0007 In3.007 In2.006 -0.50963874 -0.00027946 -0.00031133 0.00000009 VJTIM 4 Mu4.0008 In3.007 In2.006 -0.49837407 -0.00093367 -0.00100537 0.00000094 VJTIM 4 Mu4.0009 In3.007 In2.006 -0.49273499 -0.00049695 -0.00056961 0.00000028 VJTIM 4 Mu4.0010 In3.007 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VJTIM 4 Mu4.0006 In4.002 In1.006 -0.24059094 0.00013809 0.00010726 0.00000001 VJTIM 4 Mu4.0007 In4.002 In1.006 -0.22347856 0.00165237 0.00176857 0.00000292 VJTIM 4 Mu4.0008 In4.002 In1.006 -0.21221389 -0.00138720 -0.00136323 0.00000189 VJTIM 4 Mu4.0009 In4.002 In1.006 -0.20657481 -0.00003189 -0.00005335 0.00000000 VJTIM 4 Mu4.0010 In4.002 In1.006 -0.19632752 0.00219642 0.00201637 0.00000443 VJTIM 4 Mu4.0011 In4.002 In1.006 -0.17949765 -0.00149169 -0.00130747 0.00000195 VJTIM 4 Mu4.0012 In4.002 In1.006 -0.17561020 -0.00128409 -0.00107361 0.00000138 VJTIM 4 Mu4.0001 In4.002 In1.007 -0.34463718 0.00039777 0.00042935 0.00000017 VJTIM 4 Mu4.0002 In4.002 In1.007 -0.33345752 0.00178708 0.00194061 0.00000347 VJTIM 4 Mu4.0003 In4.002 In1.007 -0.32787174 0.00035034 0.00038090 0.00000013 VJTIM 4 Mu4.0004 In4.002 In1.007 -0.31710608 -0.00010436 -0.00006141 0.00000001 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.30481788 0.00035945 0.00039992 0.00000014 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.29698484 0.00086516 0.00081022 0.00000070 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.27987246 0.00057078 0.00061347 0.00000035 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.26860779 0.00128951 0.00159800 0.00000206 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.26296871 -0.00049773 -0.00059637 0.00000030 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.25272142 0.00129544 0.00134592 0.00000174 VJTIM 4 Mu4.0011 In4.002 In1.007 -0.23589155 -0.00225831 -0.00226878 0.00000512 VJTIM 4 Mu4.0012 In4.002 In1.007 -0.23200410 -0.00180555 -0.00174646 0.00000315 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.43417767 -0.00000308 -0.00005248 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.42299801 -0.00041258 -0.00054268 0.00000022 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.41741222 -0.00006253 -0.00005571 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.40664657 0.00026519 0.00022398 0.00000006 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.39435837 0.00004222 0.00000309 0.00000000 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.38652532 0.00015772 0.00012880 0.00000002 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.36941294 -0.00081057 -0.00098047 0.00000079 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.35814827 0.00020353 0.00024948 0.00000005 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.35250919 0.00016011 0.00020645 0.00000003 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.34226190 -0.00055832 -0.00068453 0.00000038 VJTIM 4 Mu4.0011 In4.002 In1.008 -0.32543203 0.00033534 0.00042286 0.00000014 VJTIM 4 Mu4.0012 In4.002 In1.008 -0.32154459 0.00038409 0.00045511 0.00000017 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.46134256 0.00049926 0.00058160 0.00000029 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.45016290 0.00221037 0.00247373 0.00000547 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.44457711 0.00032387 0.00037171 0.00000012 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.43381146 0.00071385 0.00072117 0.00000051 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.42152326 0.00002159 0.00007436 0.00000000 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.41369021 -0.00055707 -0.00039731 0.00000022 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.39657783 0.00007371 -0.00000801 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.38531317 0.00247773 0.00298940 0.00000741 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.37967408 -0.00020575 -0.00025249 0.00000005 VJTIM 4 Mu4.0010 In4.002 In1.009 -0.36942679 0.00186501 0.00214005 0.00000399 VJTIM 4 Mu4.0011 In4.002 In1.009 -0.35259692 0.00128466 0.00134837 0.00000173 VJTIM 4 Mu4.0012 In4.002 In1.009 -0.34870948 0.00060207 0.00054931 0.00000033 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.50930775 0.00064411 0.00072052 0.00000046 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.49812809 0.00111195 0.00097966 0.00000109 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.49254230 -0.00023341 -0.00021441 0.00000005 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.48177665 0.00023264 0.00015219 0.00000004 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.46948845 -0.00001838 0.00003531 0.00000000 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.46165540 -0.00110713 -0.00085743 0.00000095 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.44454303 0.00070698 0.00081378 0.00000058 VJTIM 4 Mu4.0008 In4.002 In1.010 -0.43327836 -0.00007013 -0.00027489 0.00000002 VJTIM 4 Mu4.0009 In4.002 In1.010 -0.42763928 0.00065050 0.00071303 0.00000046 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.41739199 0.00219024 0.00227961 0.00000499 VJTIM 4 Mu4.0011 In4.002 In1.010 -0.40056211 0.00264764 0.00269244 0.00000713 VJTIM 4 Mu4.0012 In4.002 In1.010 -0.39667467 0.00145852 0.00142009 0.00000207 VJTIM 4 Mu4.0001 In4.003 In1.004 0.28446830 -0.00005515 0.00001797 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.004 0.29564796 0.00021620 -0.00022537 -0.00000005 VJTIM 4 Mu4.0001 In4.003 In1.005 0.26747472 0.00004969 -0.00007792 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.005 0.27865438 -0.00007224 0.00007336 -0.00000001 VJTIM 4 Mu4.0003 In4.003 In1.005 0.28424016 0.00003104 -0.00003870 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.005 0.29500582 0.00001000 -0.00000663 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.29969025 0.00004694 0.00007233 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.28851059 0.00069876 0.00072680 0.00000051 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.28292480 0.00005999 0.00002532 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.27215915 -0.00017081 -0.00015593 0.00000003 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.25987095 0.00015893 0.00016913 0.00000003 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.25203790 0.00001048 -0.00000859 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.23492552 0.00092251 0.00101374 0.00000094 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.22366085 -0.00280250 -0.00272798 0.00000765 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.21802177 0.00006147 0.00002467 0.00000000 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.20777448 0.00444973 0.00408086 0.00001816 VJTIM 4 Mu4.0011 In4.003 In1.006 -0.19094461 -0.00169292 -0.00149509 0.00000253 VJTIM 4 Mu4.0012 In4.003 In1.006 -0.18705717 -0.00194739 -0.00155259 0.00000302 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.35608415 0.00025572 0.00024619 0.00000006 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.34490449 0.00023226 0.00037760 0.00000009 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.33931870 -0.00012708 -0.00009180 0.00000001 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.32855305 -0.00016784 -0.00011440 0.00000002 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.31626484 0.00003217 0.00007836 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.30843180 0.00000614 -0.00001270 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.29131942 0.00038375 0.00028237 0.00000011 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.28005475 0.00802796 0.00908475 0.00007293 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.27441567 -0.00222435 -0.00251681 0.00000560 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.26416838 0.00158535 0.00184560 0.00000293 VJTIM 4 Mu4.0011 In4.003 In1.007 -0.24733851 -0.00497329 -0.00493294 0.00002453 VJTIM 4 Mu4.0012 In4.003 In1.007 -0.24345107 -0.00385440 -0.00364340 0.00001404 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.44562463 0.00008138 0.00004447 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.43444498 -0.00016233 -0.00021140 0.00000003 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.42885919 -0.00004863 -0.00002504 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.41809354 -0.00007143 -0.00004364 0.00000000 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.40580533 -0.00001842 -0.00004185 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.008 -0.39797229 -0.00004499 -0.00002151 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.008 -0.38085991 -0.00039987 -0.00049736 0.00000020 VJTIM 4 Mu4.0008 In4.003 In1.008 -0.36959524 -0.00006229 -0.00006843 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.36395616 0.00010577 0.00021352 0.00000002 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.35370887 -0.00096441 -0.00110163 0.00000106 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.33687900 0.00049272 0.00055325 0.00000027 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.33299156 0.00053399 0.00059834 0.00000032 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.47278952 0.00025063 0.00028873 0.00000007 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.46160987 0.00059310 0.00075937 0.00000045 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.45602408 -0.00005403 -0.00004339 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.44525843 0.00014308 0.00020846 0.00000003 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.43297022 0.00004695 0.00003063 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.42513718 -0.00036074 -0.00037795 0.00000014 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.40802480 0.00088487 0.00071988 0.00000064 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.39676013 0.00880899 0.01008147 0.00008881 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.39112105 -0.00150666 -0.00177718 0.00000268 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.38087376 0.00400191 0.00436624 0.00001747 VJTIM 4 Mu4.0011 In4.003 In1.009 -0.36404389 0.00011893 -0.00036863 -0.00000004 VJTIM 4 Mu4.0012 In4.003 In1.009 -0.36015645 0.00036161 -0.00004593 -0.00000002 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.52075471 0.00044870 0.00042851 0.00000019 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.50957506 0.00101169 0.00100634 0.00000102 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.50398927 -0.00017493 -0.00016185 0.00000003 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.49322362 0.00034142 0.00035862 0.00000012 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.48093541 0.00012996 0.00000416 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.47310237 -0.00057232 -0.00059286 0.00000034 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.45598999 0.00033005 0.00030084 0.00000010 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.44472532 -0.00232858 -0.00303421 0.00000707 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.43908624 0.00099008 0.00100063 0.00000099 VJTIM 4 Mu4.0010 In4.003 In1.010 -0.42883895 0.00328438 0.00292621 0.00000961 VJTIM 4 Mu4.0011 In4.003 In1.010 -0.41200908 0.00532101 0.00436570 0.00002323 VJTIM 4 Mu4.0012 In4.003 In1.010 -0.40812164 0.00369028 0.00316890 0.00001169 ATVX 1 Mu1.0001 Se1.035 1.52598620 0.06333956 -0.03857965 -0.00244362 ATVX 3 Mu3.0250 Se3.028 2.08523844 0.05643065 -0.02618298 -0.00147752 AIVX 1 Mu1.0001 In1.010 Se1.014 0.27325803 0.00000434 -0.00000581 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.009 0.27213795 -0.00000173 0.00000341 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.011 0.28250141 -0.00000011 0.00000176 0.00000000 AIVX 2 Mu2.0001 In2.006 Se1.014 0.27888620 0.00001020 -0.00000929 0.00000000 AIVX 3 Mu3.0003 In3.004 Se1.024 0.75210668 -0.02727121 0.02817745 -0.00076843 AIVX 4 Mu4.0001 In2.006 Se3.011 0.29236404 0.00004891 -0.00006463 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.29106646 -0.00045328 0.00060530 -0.00000027 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.25779937 0.00004895 -0.00006032 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.27418329 0.00008264 -0.00011401 -0.00000001 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.29158250 0.00008394 -0.00011333 -0.00000001 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.29008271 -0.00042419 0.00050406 -0.00000021 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26829938 0.00033445 -0.00042012 -0.00000014 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28299748 0.00021859 -0.00028950 -0.00000006 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23503229 0.00025042 -0.00029478 -0.00000007 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26731563 -0.00128682 0.00161637 -0.00000208 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27962901 -0.00019541 0.00025213 -0.00000005 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29224364 0.00026984 -0.00037068 -0.00000010 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26717931 -0.00130704 0.00164417 -0.00000215 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23391221 -0.00167717 0.00197862 -0.00000332 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29902923 0.00005449 -0.00003500 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28128262 -0.00081393 0.00104432 -0.00000085 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.26992552 0.00022749 -0.00029800 -0.00000007 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27754277 0.00012918 -0.00018585 -0.00000002 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24427567 0.00008190 -0.00009715 -0.00000001 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28644431 -0.00094407 0.00121587 -0.00000115 VJAIP 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29792442 -0.00016473 0.00021110 -0.00000003 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.29896417 0.00014520 -0.00018302 -0.00000003 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.26569707 -0.00006853 0.00008379 -0.00000001 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.28044040 0.00008327 -0.00010245 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27432725 -0.00001616 0.00002131 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29623724 -0.00010917 0.00013493 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26297014 -0.00001127 0.00000801 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29525349 0.00012038 -0.00017618 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27058739 -0.00013827 0.00012670 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23732030 0.00002119 -0.00002068 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26960364 0.00036843 -0.00049537 -0.00000018 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28191702 -0.00006781 0.00009326 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29096904 0.00008687 -0.00011019 -0.00000001 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28984897 -0.00016659 0.00021779 -0.00000004 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27626817 0.00002172 -0.00003068 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29096627 -0.00003144 0.00003576 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24300107 -0.00003645 0.00004331 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28516971 0.00002989 -0.00003078 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28473161 0.00006269 -0.00008155 -0.00000001 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25146451 -0.00004070 0.00006548 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.29106646 -0.00014983 0.00018239 -0.00000003 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26829938 -0.00004475 0.00006052 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28299748 -0.00023382 0.00030558 -0.00000007 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23503229 -0.00023157 0.00026464 -0.00000006 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26731563 -0.00064181 0.00079037 -0.00000051 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27962901 0.00029653 -0.00036040 -0.00000011 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29224364 -0.00008386 0.00012252 -0.00000001 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26717931 -0.00063005 0.00078728 -0.00000050 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28128262 -0.00119871 0.00150728 -0.00000181 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.26992552 0.00031804 -0.00040492 -0.00000013 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27754277 -0.00002798 0.00000745 0.00000000 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24427567 0.00012976 -0.00015311 -0.00000002 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28644431 -0.00141130 0.00177071 -0.00000250 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29792442 -0.00040346 0.00052653 -0.00000021 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.29896417 0.00001311 -0.00001694 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27432725 -0.00005566 0.00007329 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29623724 0.00002493 -0.00003550 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26297014 0.00000784 -0.00000729 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29525349 -0.00026621 0.00037435 -0.00000010 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27058739 -0.00018675 0.00022657 -0.00000004 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23732030 0.00003006 -0.00003521 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26960364 -0.00053851 0.00070634 -0.00000038 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28191702 -0.00002373 0.00002599 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29096904 -0.00002305 0.00002913 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28984897 0.00025119 -0.00034863 -0.00000009 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27626817 -0.00001337 0.00001615 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29096627 0.00000770 -0.00001450 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24300107 -0.00000083 0.00000084 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28516971 0.00001729 -0.00002337 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28473161 -0.00002772 0.00003695 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9918 1.9913 1.9897 1.9890 1.9849 1.9845 1.9805 1.9758 1.9735 1 FE 1s 0.5829 -0.1017 -0.0399 -0.0733 0.0662 -0.0297 -0.1135 0.0052 -0.1093 0.0050 2 FE 1s 1.0294 -0.1930 -0.0752 -0.1338 0.1200 -0.0539 -0.2077 0.0102 -0.2232 0.0105 3 FE 1s 0.6668 -0.1278 -0.0540 -0.1220 0.1174 -0.0585 -0.2236 0.0072 -0.1568 0.0069 4 FE 1s 0.0713 0.1568 0.0553 0.0616 -0.0466 0.0105 0.0505 -0.0098 0.2224 -0.0114 5 FE 1s -0.0117 -0.0187 -0.0045 0.0062 -0.0088 0.0053 0.0126 0.0033 -0.0577 0.0032 6 FE 1s 0.0065 -0.0074 -0.0007 0.0118 -0.0148 0.0107 0.0424 -0.0004 0.0042 0.0000 7 FE 2px 0.0000 -0.0295 0.0689 0.0748 0.0838 -0.0754 0.0236 -0.0218 -0.0009 0.0205 8 FE 2px 0.0003 -0.1949 0.4527 0.4963 0.5547 -0.5062 0.1577 -0.1479 -0.0056 0.1410 9 FE 2px 0.0001 -0.1039 0.2463 0.2463 0.2753 -0.2957 0.0885 -0.0602 -0.0028 0.0598 10 FE 2px -0.0002 -0.0197 0.0626 0.0131 0.0328 0.1116 -0.0231 0.0337 -0.0003 -0.0505 11 FE 2px 0.0004 -0.0153 0.0352 0.0740 0.1031 0.2686 -0.0558 -0.0381 0.0001 0.0055 12 FE 2pz 0.0000 -0.0592 -0.0019 0.0846 -0.0821 -0.0113 -0.0792 -0.0005 0.0400 -0.0029 13 FE 2pz 0.0000 -0.3880 -0.0116 0.5595 -0.5418 -0.0769 -0.5312 -0.0037 0.2739 -0.0194 14 FE 2pz -0.0074 -0.2115 -0.0098 0.2820 -0.2711 -0.0507 -0.3188 -0.0010 0.1250 -0.0090 15 FE 2pz 0.0192 -0.0896 -0.0183 0.0651 -0.0875 0.0627 0.2452 0.0002 -0.0845 0.0053 16 FE 2pz 0.0263 -0.0055 0.0053 0.0531 -0.0617 0.0412 0.1587 -0.0024 0.0138 -0.0004 17 FE 3d0 0.0058 0.0075 0.0014 -0.0040 0.0046 -0.0022 0.0031 0.0006 0.0480 -0.0031 18 FE 3d0 0.0066 0.0080 0.0026 0.0022 -0.0027 0.0030 0.0191 0.0003 0.0317 -0.0022 19 FE 3d0 0.0048 0.0031 0.0034 0.0158 -0.0167 0.0058 0.0178 0.0014 -0.0028 0.0000 20 FE 3d1+ -0.0003 0.0083 -0.0337 0.0392 0.0383 0.0797 -0.0172 -0.0763 0.0057 0.1367 21 FE 3d1+ 0.0011 0.0028 -0.0203 0.0387 0.0442 0.0913 -0.0211 -0.0506 0.0002 0.0647 22 FE 3d1+ 0.0000 -0.0100 0.0233 0.0467 0.0660 0.1757 -0.0369 -0.0368 0.0005 0.0303 23 FE 3d2+ -0.0002 -0.0002 0.0084 -0.0235 -0.0276 -0.0508 0.0100 -0.0705 -0.0059 -0.0830 24 FE 3d2+ 0.0001 0.0001 0.0043 -0.0241 -0.0283 -0.0538 0.0101 -0.0501 -0.0048 -0.0455 25 FE 3d2+ -0.0004 0.0085 -0.0168 -0.0548 -0.0741 -0.1959 0.0406 0.0313 -0.0026 -0.0536 26 FE 4f0 -0.0003 0.0005 0.0008 0.0012 0.0005 0.0004 -0.0014 -0.0002 0.0002 0.0002 27 FE 4f1+ -0.0001 -0.0003 0.0025 -0.0001 0.0022 -0.0006 0.0004 0.0009 -0.0004 -0.0029 28 FE 4f2+ 0.0001 -0.0001 -0.0017 0.0012 -0.0009 -0.0014 0.0007 0.0030 0.0004 0.0032 29 FE 4f3+ 0.0001 0.0007 0.0008 0.0009 0.0001 -0.0006 -0.0011 -0.0001 0.0010 0.0000 30 H1 1s 0.0004 0.0299 0.0766 -0.0231 -0.0771 -0.0133 -0.0124 -0.0224 -0.1200 0.2006 31 H1 1s 0.0008 -0.0135 0.0149 0.0312 0.0092 0.0986 0.0125 -0.0124 -0.0497 0.0889 32 H2 1s 0.0009 0.0986 -0.0217 0.1218 -0.0069 0.0121 -0.0233 0.0364 -0.2704 -0.1803 33 H2 1s 0.0010 -0.0115 -0.0157 0.0132 -0.0617 -0.0714 0.0844 0.0187 -0.1155 -0.0807 34 O1 1s -0.0310 -0.1388 -0.3657 0.0886 0.1707 -0.0178 0.0650 0.0222 0.0021 0.0419 35 O1 1s 0.0361 0.1531 0.4420 -0.0843 -0.1663 0.1031 -0.0892 -0.0600 0.0043 -0.0886 36 O1 2px -0.0154 -0.0083 -0.0170 -0.0035 -0.0743 -0.0274 0.0007 -0.0421 -0.2472 0.4106 37 O1 2px -0.0158 -0.0029 -0.0386 -0.0114 -0.0597 -0.0691 -0.0094 -0.0319 -0.1947 0.3381 38 O1 2px 0.0002 0.0273 -0.0076 -0.0424 -0.0546 -0.1375 -0.0020 -0.0005 -0.0090 0.0533 39 O23 1s -0.0645 -0.4981 0.1359 -0.3212 -0.0157 0.0499 0.0992 -0.0226 -0.0032 -0.0413 40 O23 1s 0.0746 0.5826 -0.1767 0.3509 -0.0100 -0.1395 -0.0924 0.0577 0.0291 0.0862 41 O23 2px 0.0149 0.0024 0.0451 -0.0340 0.0349 -0.0400 0.0136 0.6572 0.3065 0.3120 42 O23 2px 0.0152 0.0092 0.0232 -0.0235 0.0088 -0.0732 0.0402 0.5494 0.2439 0.2638 43 O23 2px -0.0010 -0.0053 -0.0389 -0.0878 -0.1221 -0.3101 0.0954 0.1381 0.0154 0.0323 44 O23 2py 0.0280 0.0455 -0.0457 -0.0895 0.0079 -0.0211 -0.0022 -0.4603 0.4628 0.2440 45 O23 2py 0.0279 0.0457 -0.0506 -0.0567 -0.0123 -0.0304 0.0370 -0.3798 0.3648 0.1984 46 O23 2py -0.0004 -0.0358 -0.0084 -0.0010 -0.0021 0.0446 0.0419 -0.0809 0.0190 0.0415 47 N1 1s 0.0219 -0.0176 0.0159 0.0733 -0.0151 0.1317 0.1107 -0.0103 0.0020 0.0128 48 N1 2px -0.0467 0.0430 -0.0372 -0.1720 0.0337 -0.3207 -0.2657 0.0206 -0.0018 -0.0325 49 N1 2px -0.0389 0.0526 -0.0719 -0.1891 -0.0445 -0.4621 -0.1772 0.0354 0.0044 -0.0274 50 N1 2py -0.0809 0.0759 -0.0684 -0.3019 0.0519 -0.5736 -0.4559 0.0435 -0.0028 -0.0543 51 N1 2py -0.0672 0.0694 -0.0648 -0.2738 0.0068 -0.5618 -0.3559 0.0360 0.0063 -0.0646 52 N1 2pz -0.0650 0.0603 -0.0568 -0.2443 0.0377 -0.4678 -0.3630 0.0278 -0.0048 -0.0458 53 N1 2pz -0.0800 0.0799 -0.0609 -0.2884 0.0688 -0.5288 -0.4564 0.0487 0.0161 -0.0458 54 N2 1s 0.0107 0.0000 -0.0120 -0.0049 -0.0651 -0.0806 0.0857 0.0090 0.0002 -0.0123 55 N2 2px 0.0458 0.0001 -0.0616 -0.0289 -0.3144 -0.4121 0.4178 0.0422 -0.0028 -0.0601 56 N2 2px 0.0379 0.0103 -0.0802 -0.0706 -0.3247 -0.5155 0.3798 0.0446 -0.0095 -0.0659 57 N2 2pz -0.0318 -0.0016 0.0451 0.0235 0.2226 0.2978 -0.2918 -0.0236 0.0012 0.0436 58 N2 2pz -0.0393 0.0054 0.0497 0.0138 0.2559 0.3184 -0.3489 -0.0449 0.0105 0.0417 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.2907 1.1762 0.9947 0.0219 0.0210 0.0179 0.0152 0.0123 0.0114 0.0094 1 FE 1s 0.0009 -0.0019 -0.0003 0.2042 -0.0254 0.0021 0.0774 0.1261 -0.1190 -0.0659 2 FE 1s 0.0019 -0.0035 -0.0006 0.5624 -0.0706 0.0065 0.2145 0.3947 -0.3843 -0.2217 3 FE 1s 0.0024 -0.0046 -0.0002 0.1253 -0.0144 -0.0009 0.0561 -0.0421 0.0720 0.0601 4 FE 1s -0.0305 0.0529 0.0033 -1.5628 0.1997 -0.0147 -0.7127 -1.2689 1.2926 0.8691 5 FE 1s 0.0058 -0.0100 -0.0009 0.3560 -0.0479 0.0050 0.1477 0.4525 -0.5252 -0.4284 6 FE 1s 0.0015 -0.0026 -0.0001 -0.0026 0.0015 -0.0008 0.0058 -0.0412 0.0555 0.0516 7 FE 2px 0.0019 0.0009 0.0022 -0.0024 -0.0226 -0.0102 0.0042 -0.0312 -0.0419 0.0383 8 FE 2px 0.0133 0.0064 0.0160 -0.0196 -0.1830 -0.0856 0.0354 -0.2668 -0.3616 0.3383 9 FE 2px 0.0019 0.0014 -0.0133 0.0079 0.0654 0.0169 -0.0185 0.1540 0.2192 -0.2064 10 FE 2px -0.0157 -0.0093 0.0098 0.0236 0.2550 0.2014 -0.0516 0.3942 0.5187 -0.4448 11 FE 2px 0.0116 0.0032 0.0760 -0.0047 -0.0599 -0.0277 0.0168 -0.0609 -0.0404 -0.1737 12 FE 2pz -0.0008 0.0015 0.0000 -0.0267 0.0020 0.0005 -0.0166 0.0294 -0.0450 -0.0435 13 FE 2pz -0.0057 0.0106 0.0003 -0.2193 0.0168 0.0041 -0.1399 0.2473 -0.3840 -0.3806 14 FE 2pz -0.0019 0.0039 0.0002 0.0189 0.0031 -0.0024 0.0580 -0.1564 0.2423 0.2467 15 FE 2pz 0.0146 -0.0252 -0.0008 0.4307 -0.0415 -0.0068 0.2660 -0.2519 0.4455 0.4995 16 FE 2pz -0.0071 0.0123 0.0008 0.0031 -0.0049 0.0029 -0.0333 0.1023 -0.1354 -0.1179 17 FE 3d0 -0.6050 1.0464 0.0553 0.1907 0.0242 -0.0350 0.3902 -0.4402 0.3486 -0.2464 18 FE 3d0 -0.1944 0.3289 0.0147 -0.1629 -0.0448 0.0477 -0.4926 0.6255 -0.4683 0.3980 19 FE 3d0 -0.0160 0.0250 0.0001 -0.0823 -0.0102 0.0171 -0.1896 0.1978 -0.2056 0.0167 20 FE 3d1+ -0.6896 -0.3506 -0.9920 0.0448 0.2528 -0.1136 0.0494 -0.2813 -0.2643 -0.4194 21 FE 3d1+ -0.2052 -0.1021 -0.2601 -0.0629 -0.2916 0.2256 -0.1021 0.5516 0.5187 0.8111 22 FE 3d1+ 0.0189 0.0070 0.0942 -0.0154 -0.1454 -0.0741 0.0070 -0.0238 -0.0257 0.0196 23 FE 3d2+ -0.8209 -0.5183 0.7948 0.0432 0.2820 -0.0350 0.0436 -0.3247 -0.3763 0.1578 24 FE 3d2+ -0.2449 -0.1518 0.2105 -0.0547 -0.3399 0.0289 -0.0798 0.5480 0.6168 -0.2419 25 FE 3d2+ -0.0173 -0.0027 -0.1211 -0.0080 -0.0130 0.1024 -0.0320 0.2091 0.2405 -0.0447 26 FE 4f0 0.0012 -0.0017 0.0002 0.0119 0.0000 -0.0009 0.0142 -0.0189 0.0177 -0.0067 27 FE 4f1+ 0.0002 0.0001 -0.0004 0.0007 0.0084 -0.0012 0.0008 -0.0054 -0.0045 -0.0196 28 FE 4f2+ -0.0003 -0.0003 0.0011 0.0027 0.0125 -0.0001 0.0004 -0.0020 0.0018 0.0136 29 FE 4f3+ 0.0001 -0.0001 0.0000 0.0027 0.0014 0.0003 -0.0010 -0.0037 0.0094 0.0001 30 H1 1s 0.0020 0.0223 0.0367 0.0445 0.0127 -0.3236 -0.2826 0.0011 -0.0056 -0.1025 31 H1 1s 0.0094 0.0085 0.0602 0.1680 -0.0232 -0.3975 -0.1932 0.0066 -0.0051 -0.0949 32 H2 1s -0.0323 0.0290 -0.0342 0.0661 -0.0529 0.3588 -0.5073 -0.0816 -0.0898 -0.0247 33 H2 1s -0.0181 0.0050 -0.0597 0.3160 -0.0557 0.4277 -0.3314 -0.0410 -0.0695 -0.0105 34 O1 1s 0.0057 0.0071 0.0643 -0.1831 0.1444 -0.1930 -0.3313 0.0287 0.2890 -0.6139 35 O1 1s 0.0063 -0.0231 -0.0954 0.0182 -0.0818 0.1302 0.0969 -0.0660 0.0722 -0.1070 36 O1 2px 0.0058 0.0329 0.0868 -0.4169 0.1886 0.6483 0.3145 0.0822 -0.0617 -0.2295 37 O1 2px 0.0014 0.0404 0.0906 0.0053 -0.0372 -0.1525 -0.1245 -0.0845 -0.0004 0.1076 38 O1 2px -0.0070 0.0148 -0.0037 -0.0966 -0.0077 -0.0248 -0.0819 -0.0823 -0.0267 0.1953 39 O23 1s -0.0157 0.0088 -0.0634 -0.4138 -0.0763 0.2014 -0.5565 -0.5074 -0.1895 0.0758 40 O23 1s 0.0369 -0.0487 0.0928 0.0810 0.0934 -0.1538 0.1747 -0.1472 0.0959 -0.1160 41 O23 2px -0.0819 -0.0852 0.0515 0.3148 -0.9499 0.3960 -0.1812 -0.3129 -0.0127 -0.4182 42 O23 2px -0.0738 -0.0905 0.0447 0.0534 0.5152 -0.1177 0.0434 0.2911 0.0947 0.4079 43 O23 2px -0.0210 -0.0265 -0.0935 0.1190 0.2146 -0.0097 0.0351 0.1936 0.0418 0.3511 44 O23 2py 0.1045 0.0006 0.0654 0.8034 0.5572 0.5801 -0.5017 -0.1199 0.1844 0.0212 45 O23 2py 0.1113 -0.0159 0.0732 -0.0384 -0.3220 -0.1274 0.2599 -0.0776 -0.2207 -0.2838 46 O23 2py 0.0335 -0.0170 0.0477 0.1546 -0.1610 -0.0314 0.1785 -0.0603 -0.1946 -0.1429 47 N1 1s 0.0044 0.0011 0.0203 0.0519 -0.0305 -0.0009 0.0304 0.0757 -0.1498 -0.0710 48 N1 2px -0.0188 -0.0101 -0.0585 -0.1189 0.0422 0.0184 -0.0697 -0.0940 0.3335 0.1258 49 N1 2px -0.0175 0.0056 -0.1164 -0.0962 0.0640 0.0110 -0.0503 -0.1117 0.0146 0.3338 50 N1 2py -0.0088 -0.0041 -0.1059 -0.1956 0.1289 0.0050 -0.1028 -0.2833 0.4429 0.2209 51 N1 2py -0.0372 0.0051 -0.1562 -0.1784 0.0410 0.0939 -0.1108 0.0332 0.3322 0.2697 52 N1 2pz -0.0245 0.0065 -0.0858 -0.1663 0.0641 0.0165 -0.1259 -0.1534 0.3775 0.2348 53 N1 2pz -0.0124 -0.0171 -0.1314 -0.1832 0.1234 0.0536 -0.0285 -0.1679 0.3257 0.2426 54 N2 1s -0.0040 -0.0019 -0.0204 0.0293 0.0177 0.0035 0.0081 0.0810 -0.0235 -0.0594 55 N2 2px -0.0197 -0.0048 -0.1209 0.1288 0.0760 0.0251 0.0337 0.3110 -0.0843 -0.1643 56 N2 2px -0.0264 -0.0169 -0.1945 0.0993 0.0337 0.0852 0.0221 0.1920 0.0192 0.1094 57 N2 2pz 0.0132 0.0127 0.0865 -0.0880 -0.0314 -0.0186 -0.0414 -0.2101 0.0342 0.1379 58 N2 2pz 0.0234 -0.0004 0.1308 -0.1014 -0.0732 -0.0669 0.0132 -0.1991 0.0574 -0.0781 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0090 0.0065 0.0036 0.0035 0.0027 0.0026 0.0022 0.0021 0.0020 0.0020 1 FE 1s 0.0661 0.0007 -0.0094 -0.2384 -0.1296 -0.3371 -0.0095 0.0287 -0.5194 -0.1681 2 FE 1s 0.2181 0.0039 -0.0354 -0.9101 -0.5340 -1.3988 -0.0461 0.1201 -2.2602 -0.7432 3 FE 1s -0.0454 -0.0045 0.0162 0.4802 0.4103 1.1077 0.0592 -0.0947 2.1091 0.7309 4 FE 1s -0.9678 -0.0152 0.1524 3.1484 0.5390 1.2663 0.2141 -0.1029 -1.5450 -0.2953 5 FE 1s 0.4888 0.0110 -0.0673 -1.3901 -0.2330 -0.5717 -0.1232 0.0031 0.6122 0.0774 6 FE 1s -0.0598 -0.0004 0.0044 0.0839 0.0035 0.0033 -0.0021 0.0159 -0.0940 -0.0379 7 FE 2px 0.0181 0.0723 0.0217 -0.0004 0.1169 -0.0475 0.0120 0.0199 0.0013 0.0075 8 FE 2px 0.1617 0.6709 0.2198 -0.0041 1.2834 -0.5228 0.1529 0.2430 0.0113 0.0917 9 FE 2px -0.1007 -0.5666 -0.2267 0.0054 -1.5866 0.6447 -0.2056 -0.3077 -0.0154 -0.1057 10 FE 2px -0.1906 -0.7577 0.5433 -0.0341 0.5401 -0.2557 0.4530 -0.2864 0.0781 -0.3806 11 FE 2px -0.1430 0.0917 -0.3640 0.0194 0.0589 -0.0200 0.0118 0.0770 0.0029 0.0233 12 FE 2pz 0.0511 0.0000 0.0004 -0.0210 0.0480 0.1181 0.0079 0.0050 -0.0679 -0.0225 13 FE 2pz 0.4500 0.0007 0.0043 -0.2201 0.5249 1.2950 0.0990 0.0577 -0.8125 -0.2795 14 FE 2pz -0.2999 -0.0042 -0.0056 0.2592 -0.6558 -1.6154 -0.1373 -0.0805 1.1153 0.3636 15 FE 2pz -0.5876 0.0009 0.0329 0.5742 0.0815 0.1746 0.0702 0.1857 -1.4065 -0.4206 16 FE 2pz 0.1323 0.0003 -0.0168 -0.3129 0.0912 0.2702 0.0695 -0.0901 0.4036 0.2200 17 FE 3d0 0.4339 0.0193 0.0076 0.0339 0.0428 0.1083 0.0016 -0.0049 0.0415 0.0062 18 FE 3d0 -0.6769 -0.0262 -0.0115 -0.0519 -0.0760 -0.1899 0.0132 0.0048 -0.1503 -0.0099 19 FE 3d0 -0.0677 -0.0074 -0.0089 -0.1892 0.0561 0.0814 -0.1677 0.0251 0.4726 -0.0980 20 FE 3d1+ -0.3960 0.2624 0.0138 0.0061 -0.0975 0.0356 0.0194 -0.0647 0.0031 -0.0459 21 FE 3d1+ 0.7663 -0.6775 0.2752 -0.0272 0.3769 -0.1328 -0.1270 0.3163 -0.0218 0.2472 22 FE 3d1+ 0.0132 0.1229 -0.1022 0.0107 -0.2878 0.1352 -0.1861 0.0962 -0.0541 0.1272 23 FE 3d2+ 0.0180 -0.5601 -0.0604 -0.0022 0.1531 -0.0648 0.0224 0.0064 0.0042 -0.0041 24 FE 3d2+ -0.0214 1.2956 -0.0239 0.0131 -0.4841 0.1968 -0.0319 -0.0957 -0.0069 -0.0472 25 FE 3d2+ 0.0354 -0.2211 0.0089 -0.0044 0.3227 -0.1366 0.1137 -0.0644 0.0312 -0.0924 26 FE 4f0 0.0147 -0.0020 0.0003 -0.0203 -0.0371 -0.1082 -0.2774 0.4120 -0.0933 -0.5238 27 FE 4f1+ -0.0129 -0.0094 0.0151 -0.0017 -0.1027 0.0684 0.1552 1.2542 0.0507 0.3078 28 FE 4f2+ 0.0016 0.0156 -0.0242 0.0082 -0.1801 0.0032 1.1240 0.1289 0.2631 -0.6670 29 FE 4f3+ -0.0030 -0.0069 -0.0062 0.0091 -0.0943 -0.0320 0.7101 -0.2017 -0.4341 0.9342 30 H1 1s -0.0076 -0.0878 0.0467 0.0837 -0.1613 0.1593 -0.1215 0.1536 0.1127 0.1715 31 H1 1s -0.0094 -0.0599 -0.0223 -0.0394 -0.1927 0.0371 -0.1337 0.2620 -0.1163 0.1159 32 H2 1s 0.1229 0.0770 -0.0390 0.1667 0.2320 0.0493 0.1147 -0.1664 0.3118 -0.0866 33 H2 1s 0.1214 0.0591 0.0167 -0.0987 0.1338 -0.1852 0.1095 -0.1648 -0.1378 -0.2460 34 O1 1s -0.0226 -0.0933 0.3207 -0.1210 0.4446 -0.6477 -0.0167 0.1424 -0.1726 0.1108 35 O1 1s 0.1048 -0.1012 0.2787 -0.1574 0.4579 -0.6149 -0.1072 0.2350 -0.3125 0.2443 36 O1 2px -0.1486 0.0517 0.0732 -0.0295 -0.0250 -0.0795 -0.0701 0.1247 -0.0133 0.1097 37 O1 2px -0.0289 0.2125 -0.1774 0.0619 0.0544 0.0640 0.2451 -0.4698 0.0685 -0.4036 38 O1 2px 0.0379 0.1084 0.1174 0.1249 -0.0001 0.2824 0.0209 -0.1830 0.1268 0.0322 39 O23 1s 0.7458 0.1065 -0.3356 -0.1829 -0.9519 -0.5780 0.0509 -0.0853 -0.3379 -0.1118 40 O23 1s 0.2527 0.1161 -0.2964 -0.2549 -0.9460 -0.5318 0.2555 -0.1365 -0.5422 -0.1997 41 O23 2px -0.3318 -0.3360 0.0320 0.0251 0.1653 0.0365 -0.0051 0.0450 -0.0088 0.0244 42 O23 2px 0.4281 0.6779 -0.0917 -0.0473 -0.3399 0.0060 0.0623 -0.1378 0.0108 -0.0878 43 O23 2px 0.3801 0.2314 0.2228 -0.1468 -0.1263 -0.2332 -0.1523 -0.0462 -0.1519 -0.0501 44 O23 2py -0.0079 0.2588 0.0732 0.0498 0.0033 0.1814 -0.0874 0.1000 -0.0270 0.0796 45 O23 2py -0.0721 -0.1502 -0.1642 -0.0962 0.0808 -0.2793 0.3409 -0.3718 0.0566 -0.3032 46 O23 2py 0.0270 0.0019 -0.0136 -0.2310 -0.2626 -0.3995 -0.0170 -0.0317 -0.2168 -0.2233 47 N1 1s 0.1009 0.0220 0.2124 0.2431 -0.0614 -0.0480 -0.0015 -0.0125 -0.0133 -0.0150 48 N1 2px -0.1284 -0.0586 -0.3492 -0.3664 0.1483 0.0464 0.0147 0.0313 -0.0132 0.0043 49 N1 2px 0.0374 -0.1457 0.6538 0.8094 -0.1331 0.0241 -0.0262 0.0559 -0.3394 -0.1237 50 N1 2py -0.2589 -0.1652 -0.5831 -0.6359 0.2173 0.0970 -0.0024 0.0463 -0.0275 0.0236 51 N1 2py -0.0769 -0.4775 1.0401 1.3996 0.0277 -0.0610 0.0213 -0.0455 -0.5841 -0.3250 52 N1 2pz -0.2752 -0.1160 -0.4741 -0.5510 0.1752 0.0994 -0.0034 0.0636 -0.0854 0.0049 53 N1 2pz 0.0158 -0.3432 0.8741 1.2486 -0.0754 -0.2337 0.1111 0.0249 -0.7361 -0.2073 54 N2 1s 0.0483 -0.0282 -0.1948 0.1354 0.0261 -0.0432 -0.0077 0.0140 -0.0120 0.0052 55 N2 2px 0.1782 -0.1969 -0.6259 0.4068 0.1566 -0.1579 -0.0118 0.0607 0.0031 0.0395 56 N2 2px 0.2982 -0.4647 1.1079 -0.8980 -0.0511 0.0328 0.0642 -0.1119 0.3613 0.0880 57 N2 2pz -0.1717 0.1293 0.4333 -0.3036 -0.0887 0.1112 0.0172 -0.0532 -0.0309 -0.0490 58 N2 2pz -0.1647 0.3324 -0.7812 0.6858 -0.0445 -0.0965 -0.0443 0.0391 -0.3959 -0.0365 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.2127 -0.0018 0.4023 -0.0281 0.0001 0.1170 0.2562 0.1034 -0.0015 0.1074 2 FE 1s -0.9620 -0.0086 1.8879 -0.1294 0.0008 0.6491 1.4243 0.5418 -0.0054 0.6469 3 FE 1s 1.0315 0.0109 -1.9870 0.1320 -0.0016 -0.9279 -2.0271 -0.4659 -0.0060 -1.0007 4 FE 1s -0.9427 -0.0434 0.6300 -0.0231 0.0197 2.9439 6.4928 2.9555 -0.0272 5.1614 5 FE 1s 0.0850 0.0085 -0.2835 0.0035 -0.0150 -0.8342 -1.9251 -2.1622 0.0456 -1.9537 6 FE 1s 0.0087 0.0015 0.0232 -0.0015 0.0009 -0.0680 -0.1368 0.0502 -0.0028 -0.0152 7 FE 2px -0.0027 0.0475 0.0003 0.0048 0.0006 -0.0001 0.0005 -0.0001 -0.0063 0.0009 8 FE 2px -0.0320 0.6506 0.0079 0.1483 0.0910 -0.0328 0.0219 -0.0106 -0.1564 0.0958 9 FE 2px 0.0446 -0.9411 -0.0112 -0.2611 -0.2078 0.0031 -0.0131 0.0225 0.3198 -0.1954 10 FE 2px 0.0324 0.5813 0.0890 2.0792 1.4243 0.8370 -0.3656 -0.0507 -0.1225 0.5394 11 FE 2px -0.0154 0.1058 -0.0177 -0.1718 0.1207 -0.0157 0.0311 -0.0565 -0.0130 0.5719 12 FE 2pz -0.0014 -0.0009 -0.0155 0.0001 0.0002 0.0010 0.0022 0.0058 0.0000 0.0013 13 FE 2pz -0.0254 -0.0056 -0.2150 0.0004 0.0005 -0.0356 -0.0777 -0.0972 0.0004 0.0880 14 FE 2pz 0.0127 0.0069 0.3455 -0.0038 -0.0007 0.0859 0.1845 0.0643 0.0037 -0.1355 15 FE 2pz 0.2126 -0.0038 0.0654 -0.0188 0.0024 -0.9288 -1.9747 0.6738 -0.0449 -1.1512 16 FE 2pz -0.0035 -0.0019 0.0809 0.0086 -0.0024 0.7495 1.6171 0.5814 -0.0087 0.4666 17 FE 3d0 0.0100 0.0014 0.1660 -0.0118 0.0028 -0.0614 -0.1271 0.1012 -0.0028 -0.0283 18 FE 3d0 -0.0504 -0.0041 -0.5210 0.0311 -0.0074 0.2151 0.4379 -0.3322 0.0075 0.1522 19 FE 3d0 0.0042 0.0108 0.6181 -0.0363 0.0128 -0.4877 -0.9881 -0.4976 0.0410 -0.2121 20 FE 3d1+ 0.0103 0.0267 0.0128 0.3193 0.0356 0.0203 -0.0121 0.0066 0.0744 -0.0511 21 FE 3d1+ -0.0494 0.0645 -0.0714 -1.5144 -0.3191 -0.2582 0.1339 -0.0325 -0.5332 0.2137 22 FE 3d1+ -0.0308 0.5273 0.0621 0.8305 -0.8664 -1.0180 0.4297 0.0923 1.2375 -0.7875 23 FE 3d2+ 0.0012 -0.0945 -0.0056 -0.0915 0.0247 -0.1457 0.0666 0.0016 -0.0358 -0.0618 24 FE 3d2+ 0.0093 0.2206 0.0254 0.5576 0.0103 0.6812 -0.3099 -0.0073 0.2430 0.2559 25 FE 3d2+ 0.0214 -0.7070 0.0102 -0.2817 0.9503 -1.7297 0.7738 0.0387 -0.4559 -0.7254 26 FE 4f0 1.1841 0.0350 -0.0165 -0.0076 0.0001 0.0751 0.1618 -0.0728 0.0018 0.0275 27 FE 4f1+ -0.2430 -0.3802 0.0198 0.2424 0.1181 0.1103 -0.0540 0.0045 0.0267 -0.0024 28 FE 4f2+ -0.0700 0.2484 -0.0238 -0.2641 -0.1840 -0.0318 0.0107 0.0065 0.0195 -0.0284 29 FE 4f3+ 0.5848 -0.0196 0.0636 0.0142 0.0023 0.0219 0.0441 -0.1175 0.0051 -0.0233 30 H1 1s 0.0247 0.6912 0.5824 -0.4555 0.5058 0.0497 -0.1926 -0.1180 -0.0391 0.0440 31 H1 1s 0.0352 0.4141 -0.0198 0.0763 -1.2789 -0.8152 -0.0752 0.4715 -1.0814 -0.9874 32 H2 1s 0.1782 -0.6763 1.2329 0.3684 -0.5134 -0.2223 -0.2305 -0.2683 0.0292 0.3077 33 H2 1s 0.2260 -0.4142 -0.0276 -0.0762 1.2815 0.2522 -1.0753 1.1367 1.0343 -3.0737 34 O1 1s 0.0300 -0.2665 -0.3966 -0.8383 -0.3811 -0.3561 -0.2806 0.2480 0.6758 0.2074 35 O1 1s 0.1255 -0.3996 -0.6406 -1.3982 -0.8055 -0.6163 -0.5686 0.5310 1.6208 0.3189 36 O1 2px 0.0179 0.2727 0.1213 -0.2050 -0.3021 -0.2195 -0.0111 0.2282 -0.2770 -0.1815 37 O1 2px -0.1262 -0.8852 -0.4124 1.0401 0.8849 0.9744 0.2798 -0.7692 0.9056 0.7681 38 O1 2px 0.0016 -0.2207 0.0436 0.2997 -0.3060 0.8254 0.6916 0.7042 0.4775 0.6473 39 O23 1s 0.0631 0.2664 -0.6882 0.8915 0.3923 -0.1708 -0.7876 0.4042 -0.7017 0.9518 40 O23 1s 0.2698 0.4000 -1.1190 1.4893 0.8246 -0.3807 -1.4630 0.8261 -1.6826 2.0775 41 O23 2px -0.0525 0.1733 -0.1408 -0.0629 -0.3055 0.3160 -0.0354 -0.2248 -0.2791 0.1191 42 O23 2px 0.2507 -0.5158 0.4928 0.3245 0.6870 -0.9729 -0.2801 0.7754 0.8547 -0.6463 43 O23 2px 0.0610 -0.5887 -0.0071 -0.2344 -0.6464 -0.8206 -0.7791 -0.5000 0.1321 -2.4797 44 O23 2py -0.0963 0.2134 -0.2418 -0.1806 -0.1736 -0.2728 0.3306 -0.4255 -0.1291 0.4517 45 O23 2py 0.4621 -0.7126 0.8553 0.9419 0.6281 0.6825 -1.6070 1.4176 0.4328 -1.5977 46 O23 2py 0.0688 0.0989 -0.0370 0.4618 -0.0021 0.0442 -1.8827 -1.1780 0.5008 -1.0899 47 N1 1s -0.0159 -0.0581 -0.0304 -0.0308 -0.0025 -0.0275 -0.0124 -0.0585 -0.0070 -0.0894 48 N1 2px -0.0153 0.1333 0.0870 0.1315 0.2974 -0.1293 0.2796 -0.1850 -0.6974 -0.4184 49 N1 2px -0.1028 -0.0295 0.0689 -0.3911 0.0629 0.4788 -0.1157 0.0025 -0.9128 0.0762 50 N1 2py -0.0211 0.1431 0.1337 0.0147 -0.2953 0.5721 0.1211 -0.2977 0.3260 -0.0578 51 N1 2py -0.1495 -0.1579 0.1810 0.2282 0.2870 -0.2569 0.2803 0.0679 0.0700 -0.0536 52 N1 2pz -0.0069 0.1624 0.0621 0.0288 -0.0998 -0.5098 -0.3189 0.3527 0.3313 0.2540 53 N1 2pz -0.1437 -0.0678 -0.3244 -0.0333 0.1988 -0.0500 -0.0220 0.4308 -0.1855 0.4848 54 N2 1s -0.0118 0.0543 -0.0124 0.0309 0.0016 0.0185 -0.0213 -0.0264 0.0106 -0.0433 55 N2 2px -0.0050 0.1857 -0.0745 0.0908 -0.1001 0.1640 -0.3012 0.1860 -0.0810 0.1078 56 N2 2px 0.1123 -0.1356 -0.0926 0.0325 0.2761 -0.0822 -0.0549 -0.0373 -0.4080 -0.0723 57 N2 2pz 0.0152 -0.1603 0.0265 -0.0325 0.1062 0.1811 -0.3621 0.1804 -0.3495 0.0925 58 N2 2pz -0.0743 0.0445 -0.1585 0.0469 -0.1953 0.0249 -0.0397 0.2413 0.1552 0.1284 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.0592 -0.0015 0.0949 0.1669 -0.0891 0.0170 -0.0007 0.0000 0.0285 0.0004 2 FE 1s 0.3629 -0.0087 0.6162 1.0848 -0.6638 -0.1036 0.0115 -0.0012 -0.0637 -0.0004 3 FE 1s -0.5907 0.0159 -1.0742 -1.8833 1.1032 0.1112 -0.0166 0.0021 0.0956 0.0010 4 FE 1s 2.7044 0.0028 1.2802 2.2727 0.2462 0.7063 -0.0091 -0.0144 1.0066 0.0125 5 FE 1s -0.9270 -0.0207 0.1834 0.2912 0.0653 2.0054 -0.0741 0.0055 1.9345 0.0038 6 FE 1s -0.0148 0.0022 -0.0130 -0.0190 -0.1233 -0.9134 0.0356 -0.0005 -0.6242 -0.0023 7 FE 2px -0.0019 0.0071 -0.0144 0.0087 -0.0006 0.0016 -0.0130 -0.0734 0.0040 -0.0598 8 FE 2px -0.1881 -0.0385 0.1422 -0.0766 -0.0005 0.0037 0.0166 0.0170 0.0024 -0.0095 9 FE 2px 0.3832 0.0124 -0.3116 0.1673 0.0035 -0.0056 -0.0444 -0.1060 -0.0004 -0.0597 10 FE 2px -1.0566 0.5238 0.5039 -0.2583 -0.0193 0.0295 0.5408 0.3526 -0.0096 -0.4229 11 FE 2px -1.1078 0.2744 -0.4680 0.2914 -0.0555 -0.0268 -0.8020 0.3479 0.0243 0.3434 12 FE 2pz 0.0006 0.0002 0.0024 0.0055 0.0032 0.1316 -0.0065 -0.0004 0.1340 -0.0002 13 FE 2pz 0.0420 0.0029 -0.1035 -0.1802 0.0607 -0.1012 0.0021 -0.0014 0.0077 -0.0005 14 FE 2pz -0.0500 -0.0070 0.3116 0.5435 -0.2259 0.3531 -0.0113 0.0019 0.1341 0.0010 15 FE 2pz -0.7456 0.0271 -1.4874 -2.5946 0.3332 -2.0217 0.0808 0.0023 -1.2384 -0.0091 16 FE 2pz 0.2186 0.0061 -0.3023 -0.5206 1.1080 2.4830 -0.1286 -0.0047 1.0108 -0.0045 17 FE 3d0 -0.0188 -0.0001 0.0191 0.0319 -0.1312 0.0211 0.0005 0.0007 0.0197 0.0004 18 FE 3d0 0.0831 0.0031 -0.1000 -0.1651 0.7157 -0.1291 -0.0023 -0.0023 -0.0743 0.0001 19 FE 3d0 0.0653 -0.0435 0.9041 1.4761 -4.9365 1.2445 -0.0154 0.0028 -0.0079 -0.0277 20 FE 3d1+ 0.0992 0.0319 0.0141 -0.0098 0.0019 -0.0022 -0.0353 0.0211 0.0005 -0.0045 21 FE 3d1+ -0.4145 -0.1923 -0.0048 0.0109 -0.0077 0.0112 0.1819 -0.1489 -0.0027 0.0597 22 FE 3d1+ 1.5181 -1.5570 0.1220 -0.1117 0.0709 -0.0018 0.1378 0.6636 -0.0082 -0.1129 23 FE 3d2+ 0.1187 -0.0748 0.0776 -0.0476 0.0064 -0.0005 0.0066 -0.0389 -0.0008 0.0000 24 FE 3d2+ -0.4896 0.4489 -0.4501 0.2683 -0.0289 0.0010 -0.0537 0.2036 0.0042 -0.0513 25 FE 3d2+ 1.3806 -1.9977 2.8055 -1.6164 0.1093 0.0090 0.4690 0.0617 -0.0302 1.2942 26 FE 4f0 0.0242 -0.0011 0.0685 0.1192 0.0107 0.0264 -0.0019 -0.0015 0.0090 0.0004 27 FE 4f1+ 0.0062 0.0257 0.0203 -0.0136 -0.0002 0.0014 0.0297 0.0142 -0.0002 -0.0006 28 FE 4f2+ 0.0551 -0.0494 -0.0240 0.0130 -0.0001 0.0022 0.0206 0.0142 0.0003 -0.0131 29 FE 4f3+ -0.0013 -0.0020 0.0747 0.1292 -0.0596 0.0137 -0.0007 -0.0001 -0.0039 -0.0005 30 H1 1s 0.1787 -0.0817 0.1807 -0.3865 0.3551 0.0140 0.3263 -0.2481 0.1389 -0.3621 31 H1 1s -1.4408 -0.0495 -0.2462 -0.1363 -0.1043 -0.7000 -1.3622 1.0354 -0.7942 2.0805 32 H2 1s -0.0434 0.0902 -0.5496 -0.2496 0.6735 -0.0170 -0.3242 0.2469 0.2876 0.3662 33 H2 1s -0.7811 0.0694 -0.1646 -0.5292 -0.0838 -1.2236 1.4080 -1.0274 -1.6240 -2.0905 34 O1 1s 0.5241 -0.2583 -1.0467 -0.3818 -0.0812 0.0917 0.0156 -0.0173 -0.0101 -0.2494 35 O1 1s 1.2839 -0.5712 -2.4208 -0.8564 0.1005 0.2115 0.2308 -0.1740 0.0796 -1.0067 36 O1 2px -0.1890 -0.0961 -0.0222 -0.2486 0.1162 -0.0502 0.0366 -0.0108 -0.0126 0.0174 37 O1 2px 0.6418 0.4648 0.3316 1.3128 -0.7219 0.3520 -0.0624 0.0088 0.1499 -0.2335 38 O1 2px 1.0659 0.1068 -0.1432 0.3029 -0.3018 1.0546 1.6646 -1.0731 0.7986 -2.4989 39 O23 1s -0.0093 0.2701 -0.1805 -1.7975 -0.1868 0.1860 -0.0234 0.0174 -0.0259 0.2436 40 O23 1s -0.2499 0.6044 -0.3881 -4.1151 0.1293 0.4029 -0.2507 0.1715 0.1472 0.9955 41 O23 2px 0.3114 0.2689 0.3019 0.0931 -0.1148 0.0508 -0.0341 -0.0106 0.0121 0.0332 42 O23 2px -0.8805 -0.8479 -1.1492 -0.8601 0.7205 -0.3461 0.2217 0.0905 -0.1492 -0.1878 43 O23 2px 2.4767 -0.6341 1.8900 -1.3718 0.4714 -0.9510 1.1315 -0.9497 -0.8479 -0.8438 44 O23 2py 0.0556 -0.2777 0.2013 0.3456 -0.2022 0.0960 0.0564 -0.0074 0.0208 0.0000 45 O23 2py -0.5752 1.0838 -1.2363 -1.9137 1.2376 -0.6316 -0.1677 -0.0377 -0.2533 -0.1575 46 O23 2py -1.9122 0.4979 -1.6340 0.5256 0.5403 -1.6251 1.3705 -0.6812 -1.4121 -2.4009 47 N1 1s -0.0425 0.0010 -0.0446 0.0719 0.0741 1.1369 0.4089 -0.8581 -1.0138 0.7023 48 N1 2px 0.5177 0.0838 -0.9497 0.2079 -0.1454 0.0974 0.5199 0.5194 -0.0126 0.1718 49 N1 2px -0.0659 0.9719 -1.0240 0.6886 -0.7635 -0.1046 -0.7720 -0.9291 -0.1306 -0.4209 50 N1 2py -0.3828 -0.4748 -0.0224 -0.5344 -0.2777 0.0920 -0.5753 -0.5984 0.0060 -0.0080 51 N1 2py 0.2218 -1.2271 1.1054 -0.4503 -1.2062 -0.0723 1.1230 0.8009 -0.2917 0.2424 52 N1 2pz 0.0395 0.5315 0.4121 0.4443 0.5489 0.2582 0.4426 0.1743 -0.4997 0.1035 53 N1 2pz -0.0051 0.7574 0.3027 0.1008 1.5661 -1.3668 -0.4655 -0.4626 0.4964 -0.1682 54 N2 1s -0.0206 -0.0027 0.0740 -0.0187 0.0350 0.5328 -0.5165 0.8539 -0.4916 -0.7049 55 N2 2px 0.0826 -0.3660 -0.0989 0.3703 0.1479 -0.0836 -0.2315 -0.2608 0.0067 0.0714 56 N2 2px 0.0624 -0.5637 0.2920 -0.2712 0.7401 0.0986 0.5600 0.2309 0.1389 0.0244 57 N2 2pz 0.0933 -0.5263 0.0026 0.3316 0.2655 0.0898 -0.4826 -0.1816 -0.2389 -0.1194 58 N2 2pz 0.2217 -0.7376 -0.1617 0.2192 0.7971 -0.6408 0.5688 0.4706 0.2350 0.2151 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0413 0.0016 -0.0782 -0.0012 -0.0071 -0.0069 2.4259 -0.1219 2 FE 1s 0.1299 0.0006 0.0248 -0.0115 -0.0593 -0.0041 2.4876 -0.1416 3 FE 1s -0.3281 0.0001 -0.1396 0.0200 0.0997 -0.0011 -1.5564 0.1172 4 FE 1s 2.2802 -0.0192 1.8814 -0.0404 -0.1700 0.0094 1.3371 -0.3013 5 FE 1s -0.9953 -0.0024 0.7640 -0.0968 -0.4851 0.0142 -0.5437 -1.8793 6 FE 1s 0.2234 -0.0010 -0.2682 0.0342 0.1726 -0.0039 0.1333 1.9243 7 FE 2px 0.0005 -0.1117 0.0009 1.7022 -0.3078 0.3200 0.0009 0.0000 8 FE 2px 0.0001 -0.0240 0.0014 1.1594 -0.2095 0.2316 0.0006 0.0000 9 FE 2px 0.0006 -0.0987 -0.0027 -0.6710 0.1210 -0.1532 -0.0004 -0.0001 10 FE 2px -0.0018 0.5891 0.0039 0.0123 0.0156 1.4442 0.0046 0.0001 11 FE 2px 0.0084 0.2618 0.0181 0.7479 -0.1820 -3.7483 -0.0111 0.0033 12 FE 2pz -0.0207 -0.0014 0.0386 0.3157 1.7288 -0.0196 -0.0150 0.0010 13 FE 2pz -0.0322 -0.0014 0.0083 0.2202 1.2037 -0.0143 -0.0310 -0.0016 14 FE 2pz 0.0800 0.0017 0.0264 -0.1370 -0.7434 0.0104 0.0704 0.0050 15 FE 2pz -0.7336 -0.0017 -0.4938 0.1193 0.6038 -0.0171 -0.3149 -0.1756 16 FE 2pz -2.2501 0.0268 -1.1622 -0.0642 -0.3425 -0.0002 -0.1760 0.2311 17 FE 3d0 0.0044 0.0000 0.0088 0.0001 0.0013 0.0004 -0.0005 0.0011 18 FE 3d0 0.0241 0.0009 -0.1215 0.0076 0.0359 -0.0029 -0.0249 0.0135 19 FE 3d0 -1.5699 -0.0213 2.2823 -0.0725 -0.3444 0.0202 0.2567 -0.3504 20 FE 3d1+ 0.0004 0.0038 0.0002 -0.0042 0.0007 -0.0074 -0.0001 -0.0001 21 FE 3d1+ -0.0019 -0.0440 -0.0010 0.0485 -0.0086 0.0206 0.0004 0.0003 22 FE 3d1+ 0.0006 -0.1382 -0.0031 -0.1123 0.0266 0.4303 0.0006 -0.0016 23 FE 3d2+ -0.0002 0.0017 -0.0001 0.0006 0.0001 -0.0001 -0.0001 -0.0002 24 FE 3d2+ 0.0010 -0.0284 0.0003 -0.0254 0.0040 0.0095 0.0004 0.0008 25 FE 3d2+ -0.0103 1.0583 0.0205 0.4238 -0.0836 -0.9761 -0.0044 -0.0006 26 FE 4f0 0.0002 -0.0006 -0.0003 -0.0013 -0.0058 0.0004 0.0085 0.0029 27 FE 4f1+ -0.0006 -0.0049 0.0003 -0.0016 -0.0001 0.0030 0.0000 0.0001 28 FE 4f2+ 0.0007 -0.0035 -0.0002 0.0032 0.0005 -0.0074 0.0000 0.0001 29 FE 4f3+ -0.0131 0.0009 -0.0008 0.0005 -0.0041 -0.0005 0.0065 0.0027 30 H1 1s 0.1452 0.1334 0.1943 0.0145 -0.0169 0.0335 -0.0042 -0.0022 31 H1 1s -0.6940 -0.6327 -1.3597 0.3115 0.0941 -0.8521 -0.1417 0.0860 32 H2 1s 0.2835 -0.1430 0.3896 -0.0236 -0.0267 -0.0326 -0.0090 -0.0044 33 H2 1s -1.3470 0.6830 -2.7374 -0.2087 0.3738 0.8280 -0.2740 0.1714 34 O1 1s -0.1667 -0.1974 0.1481 -0.0688 0.0161 0.1297 -0.0484 0.0308 35 O1 1s -0.3005 -0.5222 0.5317 -0.2835 0.0970 0.4808 -0.1376 0.0651 36 O1 2px -0.0193 -0.0083 -0.0156 0.0326 -0.0094 -0.0049 -0.0157 -0.0048 37 O1 2px 0.1672 0.1196 0.2396 -0.1367 -0.0436 0.1070 0.1562 0.0163 38 O1 2px 0.3369 0.3124 1.5004 -0.7314 -0.0663 2.7523 0.1866 -0.3063 39 O23 1s -0.3405 0.1910 0.3082 0.0705 -0.0090 -0.1307 -0.0983 0.0620 40 O23 1s -0.6256 0.4989 1.1030 0.3044 0.0214 -0.4833 -0.2805 0.1320 41 O23 2px 0.0187 0.0152 0.0157 0.0094 0.0023 0.0422 0.0158 0.0048 42 O23 2px -0.1629 -0.0386 -0.2392 -0.0035 0.0674 -0.2546 -0.1566 -0.0160 43 O23 2px -0.3261 0.9464 -1.5248 -0.5528 0.3718 2.8767 -0.1697 0.3012 44 O23 2py 0.0330 -0.0179 0.0267 0.0332 -0.0005 -0.0290 0.0272 0.0084 45 O23 2py -0.2840 0.1636 -0.4128 -0.1048 0.1428 0.2570 -0.2696 -0.0281 46 O23 2py -0.5493 -0.1289 -2.6495 -0.3600 0.4849 1.4813 -0.3007 0.5285 47 N1 1s 0.6696 0.0726 0.0555 0.0056 -0.0388 -0.1514 0.0220 0.1612 48 N1 2px 0.2480 0.9065 -0.1053 0.1184 -0.0091 -0.1703 0.0055 0.0471 49 N1 2px -0.5700 -2.2555 0.4567 -0.5149 0.0999 1.1677 0.0682 -0.2877 50 N1 2py 0.4313 -0.1151 -0.2089 -0.0289 0.0286 0.0543 0.0099 0.0780 51 N1 2py -0.9936 0.4834 0.8638 0.1568 -0.0327 -0.0242 0.1119 -0.4916 52 N1 2pz -0.7116 -0.4308 0.3390 0.0204 0.0034 -0.1238 0.0072 0.0393 53 N1 2pz 2.6283 0.9051 -1.2954 -0.0542 0.1947 0.6943 0.0489 -0.1877 54 N2 1s 0.3426 -0.0748 0.0242 -0.0152 -0.0144 0.1536 0.0113 0.0797 55 N2 2px -0.2464 0.3504 0.1242 0.0268 -0.0190 -0.0390 -0.0060 -0.0455 56 N2 2px 0.5639 -0.6940 -0.5050 -0.1177 0.0327 0.5608 -0.0627 0.2839 57 N2 2pz -0.3516 0.4253 0.1769 -0.0178 0.0087 0.1211 0.0038 0.0192 58 N2 2pz 1.3092 -0.8906 -0.6611 0.1059 0.0609 -0.7005 0.0220 -0.0928 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9913 1.9893 1.9852 1.9787 1.9780 1.9740 1.0193 0.9642 0.0202 0.0177 1 FE 2py 0.0673 -0.1126 -0.0866 0.0136 0.0035 0.0223 0.0010 0.0024 -0.0276 0.0046 2 FE 2py 0.4420 -0.7455 -0.5805 0.0928 0.0243 0.1533 0.0071 0.0171 -0.2247 0.0391 3 FE 2py 0.2409 -0.3684 -0.3332 0.0312 0.0076 0.0649 -0.0107 -0.0068 0.0817 0.0033 4 FE 2py 0.0684 -0.0421 0.1144 -0.0220 -0.0070 -0.0571 0.0158 -0.0066 0.3357 -0.1302 5 FE 2py 0.0385 -0.1413 0.2655 0.0531 0.0151 0.0054 0.0524 0.0468 -0.0839 0.0053 6 FE 3d2- -0.0119 -0.0348 0.0409 -0.0629 -0.0146 0.0636 -1.2190 0.3540 -0.1815 -0.0090 7 FE 3d2- -0.0059 -0.0382 0.0513 -0.0482 -0.0110 0.0349 -0.3215 0.0970 0.1832 -0.0263 8 FE 3d2- 0.0183 -0.1038 0.1953 0.0362 0.0124 0.0555 0.0905 0.0673 -0.0450 0.0663 9 FE 3d1- -0.0326 -0.0481 0.0635 0.0607 0.0201 0.1132 -0.3746 -1.2189 0.1465 0.0753 10 FE 3d1- -0.0210 -0.0595 0.0850 0.0498 0.0156 0.0596 -0.0913 -0.3118 -0.1019 -0.1396 11 FE 3d1- 0.0246 -0.0908 0.1739 0.0473 0.0137 0.0342 0.0599 0.0702 -0.1593 0.0557 12 FE 4f3- -0.0009 0.0014 0.0015 0.0008 -0.0034 0.0000 0.0001 0.0001 -0.0023 0.0000 13 FE 4f2- 0.0008 0.0018 0.0022 0.0031 0.0006 -0.0032 -0.0012 -0.0003 -0.0123 -0.0015 14 FE 4f1- 0.0014 0.0002 0.0003 -0.0009 -0.0004 -0.0032 -0.0004 -0.0001 0.0033 0.0006 15 H2 1s -0.1095 -0.1205 0.0133 -0.0115 -0.0154 -0.3422 -0.0342 -0.0467 0.0204 -0.5853 16 H2 1s -0.0280 0.0639 -0.1580 -0.0198 -0.0116 -0.1524 -0.0695 -0.0674 0.0846 -0.6961 17 O1 2py 0.0342 -0.0202 0.0189 -0.3647 -0.4610 0.0581 0.0487 -0.0610 -0.6656 -0.1253 18 O1 2py 0.0245 -0.0103 -0.0002 -0.3039 -0.3877 0.0519 0.0419 -0.0594 0.4010 0.0970 19 O1 2py -0.0194 0.0834 -0.1614 -0.0770 -0.1086 0.0012 -0.0376 -0.0433 0.1949 0.0418 20 O23 1s 0.5390 0.3202 0.0532 0.0425 0.0103 -0.0689 -0.0800 -0.0702 -0.2071 -0.3856 21 O23 1s -0.6582 -0.3037 -0.1953 -0.1215 -0.0297 0.1449 0.1253 0.0950 0.1227 0.2518 22 O23 2px -0.0423 0.0641 -0.0302 0.5564 -0.4846 0.3288 0.0033 0.1036 0.7402 -0.4563 23 O23 2px -0.0524 0.0545 -0.0465 0.4616 -0.4116 0.2691 0.0127 0.1049 -0.3883 0.0433 24 O23 2px 0.0046 -0.0042 0.0298 0.1123 -0.1224 0.0534 0.0297 0.0357 -0.1811 -0.0194 25 O23 2py -0.0097 0.0653 -0.0275 -0.2990 0.3135 0.6143 0.1019 0.0585 -0.0394 -1.0483 26 O23 2py -0.0447 0.0690 -0.0921 -0.2583 0.2613 0.5086 0.1052 0.0632 0.1190 0.2755 27 O23 2py -0.0329 0.1581 -0.2745 -0.0901 0.0669 0.0799 -0.0238 -0.0244 0.0653 0.0544 28 N1 1s 0.0249 -0.0912 0.1674 0.0251 0.0080 0.0207 0.0214 0.0239 -0.0465 -0.0056 29 N1 2px -0.0640 0.2270 -0.4292 -0.0620 -0.0247 -0.0504 -0.0720 -0.0640 0.1048 0.0051 30 N1 2px -0.0628 0.2363 -0.4440 -0.0567 -0.0162 -0.0612 -0.1036 -0.1020 0.0676 -0.0613 31 N1 2py -0.1082 0.3878 -0.7322 -0.1047 -0.0309 -0.0885 -0.1155 -0.1192 0.1689 0.0021 32 N1 2py -0.1456 0.4732 -0.9033 -0.1215 -0.0407 -0.0956 -0.1997 -0.1898 0.1338 -0.0738 33 N1 2pz -0.0918 0.3231 -0.6101 -0.0760 -0.0252 -0.0729 -0.0938 -0.1008 0.1042 -0.0026 34 N1 2pz -0.1002 0.3518 -0.6677 -0.1163 -0.0356 -0.0756 -0.1529 -0.1443 0.2033 -0.0615 35 N2 2py 0.0013 -0.0025 0.0053 0.0034 -0.0019 -0.0003 0.0046 -0.0042 -0.0062 -0.0034 36 N2 2py -0.0187 0.0325 -0.0678 -0.0131 -0.0017 0.0052 -0.0101 -0.0066 0.0077 0.0163 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0130 0.0099 0.0076 0.0057 0.0036 0.0027 0.0022 0.0019 0.0019 0.0015 1 FE 2py -0.0006 0.0706 -0.0431 0.0519 0.0227 -0.1271 -0.0057 -0.0108 0.0122 0.0478 2 FE 2py -0.0054 0.6201 -0.3891 0.4928 0.2303 -1.3974 -0.0841 -0.1367 0.1505 0.6641 3 FE 2py 0.0038 -0.3895 0.3174 -0.4351 -0.2367 1.7270 0.1149 0.1701 -0.2097 -0.9579 4 FE 2py 0.0057 -0.8489 0.5141 -0.4918 0.5465 -0.5553 -0.5766 0.2920 0.1491 0.6122 5 FE 2py -0.0005 -0.1203 -0.2109 0.0089 -0.3686 -0.0716 0.0259 -0.0396 0.0573 0.0967 6 FE 3d2- 0.0011 -0.3965 -0.0496 0.6634 0.1049 0.1724 0.0341 -0.0092 -0.0037 0.1012 7 FE 3d2- -0.0017 0.6248 0.2444 -1.4543 -0.0718 -0.5457 -0.0208 -0.0379 0.0293 -0.2393 8 FE 3d2- -0.0042 0.2326 -0.2719 0.0831 0.0057 0.3321 0.1485 -0.0786 -0.0053 0.6933 9 FE 3d1- -0.0008 -0.1336 -0.7286 -0.1290 -0.0136 0.1088 -0.0549 0.0487 -0.0134 0.0308 10 FE 3d1- 0.0015 0.2473 1.5003 0.0791 0.3188 -0.4373 0.2741 -0.2427 0.0534 0.0372 11 FE 3d1- 0.0005 0.0428 -0.0529 0.1168 -0.0924 0.3217 0.2584 -0.1216 -0.0247 0.5645 12 FE 4f3- -0.0221 0.0075 -0.0074 0.0079 0.0086 -0.1071 0.7025 1.1937 0.2502 0.0420 13 FE 4f2- -0.0016 -0.0076 -0.0053 -0.0178 0.0223 -0.1739 0.8696 -0.3074 -0.9883 -0.2006 14 FE 4f1- -0.0009 -0.0032 -0.0266 -0.0178 0.0198 -0.0322 0.6946 -0.5944 0.9622 -0.3981 15 H2 1s 0.0016 0.1196 0.0389 0.2209 -0.0531 -0.3246 -0.3564 0.2498 -0.0773 -1.1669 16 H2 1s 0.0022 0.1114 0.0323 0.1398 0.0354 -0.2808 -0.4506 0.3035 -0.1384 -0.7191 17 O1 2py 0.5364 -0.1851 -0.0322 -0.2654 -0.0178 -0.0898 -0.0271 0.0156 0.0057 0.0233 18 O1 2py -0.5064 0.2046 0.0970 0.4763 0.0303 0.2089 0.0989 -0.0442 -0.0073 -0.0477 19 O1 2py -0.3244 0.1509 0.1480 0.1884 0.1193 0.0019 0.0250 -0.0672 -0.0875 -0.3144 20 O23 1s -0.0013 1.0073 0.1779 0.2438 -0.5425 1.1622 -0.0799 0.1523 0.0388 0.4840 21 O23 1s 0.0016 0.0965 -0.0785 0.1804 -0.4773 1.1848 -0.3437 0.3013 0.1448 0.7260 22 O23 2px 0.9364 -0.0050 -0.1270 0.2006 0.0778 0.0551 0.1478 -0.0857 0.0187 0.2139 23 O23 2px -0.8819 -0.0988 -0.1572 -0.2232 -0.1736 -0.1473 -0.5178 0.3518 -0.0705 -0.7069 24 O23 2px -0.5643 0.0271 -0.1122 -0.0589 0.0034 0.1138 -0.1533 -0.0091 -0.0420 0.0875 25 O23 2py -0.5362 -0.3906 -0.2763 -0.1813 0.0965 -0.0776 0.1769 -0.1490 0.0384 0.4157 26 O23 2py 0.5087 0.2493 -0.0862 0.5632 -0.2372 0.1586 -0.6859 0.5306 -0.1372 -1.3197 27 O23 2py 0.3250 0.3598 0.0950 0.2788 0.2478 0.1700 -0.0308 0.1661 -0.1760 -0.4637 28 N1 1s -0.0006 0.0745 -0.0638 -0.0070 0.3456 0.0682 -0.0185 0.0167 -0.0078 -0.0990 29 N1 2px -0.0175 -0.0904 0.1585 -0.0840 -0.5525 -0.1688 0.0324 -0.0326 0.0123 0.1409 30 N1 2px 0.0129 -0.0750 0.4553 -0.2973 0.9733 -0.0205 -0.0709 0.1269 -0.0154 -0.1352 31 N1 2py 0.0129 -0.2170 0.3295 -0.0594 -0.9641 -0.3147 0.0447 -0.0597 0.0398 0.2975 32 N1 2py -0.0051 0.1769 0.6890 -0.4674 1.7267 0.1133 -0.1149 0.0405 -0.0256 -0.2057 33 N1 2pz 0.0017 -0.1770 0.2801 -0.0345 -0.7686 -0.2197 0.0697 -0.0697 0.0409 0.2825 34 N1 2pz 0.0006 0.0793 0.5381 -0.4285 1.3987 -0.0245 -0.1228 0.0548 0.0599 -0.0996 35 N2 2py -0.0105 -0.0302 0.0277 0.0427 -0.0029 -0.0112 -0.0034 0.0010 0.0098 0.0271 36 N2 2py 0.0044 0.1557 -0.0512 0.0253 0.0253 0.0648 0.0607 0.0014 0.0211 0.0186 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0038 0.0008 -0.0003 -0.0001 0.0059 -0.0004 -0.0053 0.0043 -0.0182 -0.0063 2 FE 2py -0.1276 0.0913 -0.0535 -0.0043 0.1457 -0.0036 0.1655 0.1591 0.1370 0.0149 3 FE 2py 0.2350 -0.2134 0.0414 0.0079 -0.2988 0.0086 -0.2894 -0.3731 -0.2994 -0.0336 4 FE 2py -2.1161 1.5014 0.7140 0.0149 0.0630 -0.0425 0.3255 1.2880 0.4264 0.4838 5 FE 2py 0.1370 0.1400 -0.1291 0.0208 -0.0496 -0.0468 0.5122 1.0980 -0.7528 -0.7861 6 FE 3d2- -0.0791 -0.0070 0.1456 0.0032 -0.0404 -0.0074 0.0171 0.1428 -0.1093 -0.0091 7 FE 3d2- 0.5578 -0.0769 -0.6718 -0.0187 0.2699 0.0353 0.0443 -0.6541 0.6103 0.0627 8 FE 3d2- -0.3755 -0.7708 1.7312 0.0499 -0.5628 -0.1335 -0.7674 2.1211 -3.5595 -0.4026 9 FE 3d1- -0.3326 0.0264 0.0209 0.0023 -0.0688 0.0022 -0.0902 -0.0702 0.0301 -0.0364 10 FE 3d1- 1.5553 -0.3007 -0.2661 -0.0194 0.5095 -0.0064 0.4358 0.2762 -0.0731 0.1974 11 FE 3d1- -0.7489 -0.9721 -0.9533 0.0154 -1.1333 0.0927 0.1545 -2.3654 0.4913 0.0377 12 FE 4f3- 0.0250 -0.0028 0.0001 0.0077 0.0023 -0.0608 0.0009 -0.0012 0.0008 0.0002 13 FE 4f2- -0.2594 0.1848 0.0126 -0.0003 0.0171 -0.0014 -0.0030 0.0763 0.0222 -0.0191 14 FE 4f1- -0.2309 0.1171 0.1133 0.0005 -0.0268 -0.0006 -0.0212 0.0152 0.0256 0.0269 15 H2 1s -0.7803 -0.8808 -0.2233 0.0079 -0.0706 -0.0176 0.0072 0.2051 -0.6399 -0.5735 16 H2 1s 0.1092 2.2552 1.1955 0.0557 -1.8029 0.0327 -0.9363 -1.0635 0.4681 2.4336 17 O1 2py -0.0297 -0.0947 0.2815 0.1707 0.1158 -0.1761 -0.2433 0.0312 0.1096 -0.0339 18 O1 2py 0.1386 0.1350 -0.7889 -0.4175 -0.3297 0.4867 0.7117 -0.2658 -0.2348 0.1535 19 O1 2py 0.3101 -0.4047 -0.2370 0.7933 0.2332 -1.1673 -0.7491 -1.7342 1.9388 0.1486 20 O23 1s -1.4838 0.6858 0.2572 -0.0330 1.1588 -0.0191 0.1524 1.0048 1.1360 -0.0347 21 O23 1s -2.4933 1.4399 0.3447 -0.0781 2.7696 -0.0506 0.5328 2.4959 2.6084 -0.4216 22 O23 2px 0.2128 -0.1849 -0.3871 0.2985 0.1554 -0.2962 0.3270 -0.0394 -0.0098 0.0611 23 O23 2px -1.0564 0.6742 1.2601 -0.7197 -0.5298 0.7908 -1.0569 0.3937 -0.1103 -0.1842 24 O23 2px -0.5244 0.1222 0.6672 1.4680 -0.4768 -2.2179 0.2554 0.9013 -1.8078 1.3784 25 O23 2py 0.3066 -0.5118 -0.1170 -0.1953 0.4458 0.1750 0.0691 0.0549 0.1943 0.0382 26 O23 2py -1.5507 1.4468 0.6244 0.4942 -1.4406 -0.4864 -0.3749 -0.0130 -0.6394 -0.0097 27 O23 2py -0.2800 -0.6297 0.6456 -0.8330 -0.6463 1.2958 -1.1442 -1.4999 0.6901 2.6553 28 N1 1s 0.0550 0.0001 -0.0431 -0.0023 0.0183 -0.0010 -0.0128 -0.0170 -0.1261 1.0128 29 N1 2px -0.0325 -0.2766 0.4589 0.8132 -0.3142 0.7181 0.6010 0.0598 0.1707 -0.4884 30 N1 2px -0.2133 0.2460 -0.3222 0.4416 -0.0344 0.8694 0.8836 -0.7552 1.2720 0.9741 31 N1 2py -0.1623 -0.0210 0.3000 -0.4839 0.3270 -0.3862 0.2004 -0.5497 -0.6195 -0.1231 32 N1 2py 0.1100 0.4143 0.0898 -0.3038 0.8428 -0.4431 0.3055 -0.3294 0.1541 0.5043 33 N1 2pz -0.0427 -0.2036 -0.5580 0.0345 -0.5892 -0.0420 -0.6986 0.5985 0.2536 0.7875 34 N1 2pz 0.0734 0.3554 -0.0960 0.0043 0.2732 -0.0511 -0.8312 1.0581 0.3184 -0.8674 35 N2 2py -0.0514 0.2202 -0.2418 0.4446 0.4764 0.4276 -0.4279 -0.2868 -0.4593 0.3839 36 N2 2py 0.2451 -0.0201 0.3260 0.2531 0.4662 0.4412 -0.6289 0.5415 -1.0337 -0.6250 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0739 -0.0033 0.0615 0.1095 1.7324 0.3059 2 FE 2py -0.0192 -0.0009 0.0102 0.0229 1.1803 0.2224 3 FE 2py 0.1097 -0.0009 0.0605 0.0987 -0.6831 -0.1491 4 FE 2py -0.4099 -0.0172 0.4141 -0.5754 0.0166 1.4614 5 FE 2py -0.2947 0.0022 -0.3404 -0.3023 0.7385 -3.7457 6 FE 3d2- -0.0382 0.0003 -0.0012 0.0020 -0.0006 0.0009 7 FE 3d2- 0.2038 0.0002 -0.0447 -0.0282 0.0268 -0.0167 8 FE 3d2- 0.0396 -0.0234 1.2661 1.0591 -0.4281 1.0073 9 FE 3d1- -0.0166 0.0002 0.0047 -0.0036 -0.0046 -0.0065 10 FE 3d1- 0.1251 0.0002 -0.0572 0.0418 0.0504 0.0177 11 FE 3d1- -0.6453 0.0014 0.1091 0.1516 -0.1112 0.4242 12 FE 4f3- -0.0002 0.0386 0.0000 -0.0006 -0.0015 -0.0004 13 FE 4f2- 0.0165 0.0005 -0.0132 -0.0042 -0.0034 0.0069 14 FE 4f1- -0.0165 0.0001 0.0006 0.0029 -0.0036 0.0040 15 H2 1s -0.3635 0.0276 -0.6447 0.2397 -0.0305 -0.0593 16 H2 1s 1.4857 -0.1376 3.6677 -1.1292 -0.4872 1.4939 17 O1 2py 0.0078 -0.0075 -0.0175 -0.0120 -0.0048 0.0288 18 O1 2py -0.0741 -0.0202 0.0517 0.0635 0.0278 -0.2003 19 O1 2py 0.3051 0.4084 -0.2506 -0.4925 -0.1675 0.9920 20 O23 1s -0.0121 0.0075 -0.4249 -0.3391 0.1200 -0.2257 21 O23 1s -0.2157 0.0432 -1.7367 -0.8940 0.5059 -0.8424 22 O23 2px 0.0002 -0.0158 0.0010 0.0172 0.0330 -0.0289 23 O23 2px 0.0552 -0.0299 0.1518 -0.1583 -0.1319 0.2670 24 O23 2px 0.4829 0.6075 2.4388 0.1530 -0.4464 1.5366 25 O23 2py 0.0162 0.0098 -0.0314 0.0057 0.0477 0.0076 26 O23 2py -0.0532 0.0030 0.3685 -0.1474 -0.1726 0.0607 27 O23 2py 1.4444 -0.5198 3.6517 -0.7159 -1.1130 4.6578 28 N1 1s 1.4009 0.0205 -1.1740 -0.1451 0.0217 -0.2736 29 N1 2px 0.6584 1.0130 0.0416 0.1178 -0.0312 0.0457 30 N1 2px -0.8937 -1.7807 -0.2988 -0.4900 0.1574 -0.0162 31 N1 2py 0.1803 -0.5786 -0.1711 -0.7725 0.0752 -0.0994 32 N1 2py -0.0346 1.0239 0.1473 1.6932 -0.3217 1.1164 33 N1 2pz -0.3885 -0.0029 -0.1854 0.7320 0.0338 -0.2154 34 N1 2pz 0.8990 0.0020 0.3294 -1.5312 -0.1539 1.2201 35 N2 2py -0.4765 0.5817 -0.0691 -0.4908 0.0673 -0.0952 36 N2 2py 0.7519 -1.0211 0.2395 1.2751 -0.3027 0.5853 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9903 1.9892 1.9855 1.9852 1.9735 1.9715 1.7126 1.0056 0.8153 1 FE 1s -0.5926 0.0325 -0.0728 -0.1260 -0.0523 -0.0988 -0.0105 0.0009 -0.0005 0.0064 2 FE 1s -1.0469 0.0602 -0.1365 -0.2443 -0.1021 -0.1982 -0.0211 0.0014 -0.0010 0.0105 3 FE 1s -0.6845 0.0488 -0.1114 -0.1929 -0.0800 -0.1709 -0.0185 0.0042 -0.0022 0.0303 4 FE 1s -0.0336 0.0431 -0.0925 -0.1204 -0.0423 0.5209 0.0591 -0.0220 0.0115 -0.1589 5 FE 1s -0.0378 -0.1974 0.4392 0.6268 0.2317 -0.9006 -0.0933 0.0123 -0.0053 0.0864 6 FE 1s 0.0167 0.0206 -0.0509 -0.1019 -0.0427 0.0146 0.0026 -0.0013 0.0005 -0.0079 7 FE 2px -0.0003 -0.1192 -0.0602 -0.0263 0.0777 0.0023 -0.0284 -0.0001 0.0024 0.0001 8 FE 2px -0.0018 -0.7878 -0.3972 -0.1772 0.5214 0.0162 -0.1957 -0.0009 0.0175 0.0010 9 FE 2px -0.0009 -0.4093 -0.2049 -0.1009 0.2894 0.0055 -0.0755 -0.0029 -0.0087 0.0001 10 FE 2px 0.0003 -0.0198 -0.0104 0.0004 -0.0003 -0.0228 0.2053 -0.0036 -0.0925 -0.0036 11 FE 2px -0.0006 -0.1495 -0.1080 0.1693 -0.3504 0.0118 -0.0698 0.0235 0.1017 0.0030 12 FE 2pz -0.0026 -0.0681 0.1133 -0.0737 -0.0414 0.0244 0.0034 0.0004 0.0000 0.0006 13 FE 2pz -0.0167 -0.4504 0.7484 -0.4931 -0.2763 0.1671 0.0231 0.0027 -0.0002 0.0041 14 FE 2pz -0.0014 -0.2266 0.3675 -0.3099 -0.1657 0.0994 0.0133 0.0001 0.0004 -0.0062 15 FE 2pz -0.0656 -0.1246 0.2954 0.5224 0.2144 -0.3631 -0.0441 0.0179 -0.0093 0.1412 16 FE 2pz -0.0400 -0.0287 0.0759 0.1751 0.0769 0.0932 0.0078 0.0008 -0.0004 0.0068 17 FE 3d0 0.0010 -0.0070 0.0145 0.0108 0.0034 -0.0976 -0.0114 -0.1714 0.0714 -1.2555 18 FE 3d0 0.0021 -0.0019 0.0024 -0.0114 -0.0052 -0.0343 -0.0036 -0.0596 0.0215 -0.3716 19 FE 3d0 0.0550 0.1016 -0.2411 -0.4256 -0.1723 0.2657 0.0311 -0.0113 0.0042 -0.0706 20 FE 3d1+ 0.0002 -0.0207 -0.0155 0.0301 -0.0658 0.0192 -0.1195 -0.8747 -0.8969 0.0739 21 FE 3d1+ -0.0013 -0.0324 -0.0249 0.0388 -0.0860 0.0107 -0.0817 -0.2896 -0.2366 0.0205 22 FE 3d1+ -0.0001 -0.1393 -0.1022 0.1617 -0.3354 0.0204 -0.1502 0.0357 0.2005 0.0042 23 FE 3d2+ 0.0002 0.0077 0.0072 -0.0212 0.0437 -0.0111 0.1281 -0.8503 0.8957 0.1729 24 FE 3d2+ -0.0002 0.0187 0.0140 -0.0285 0.0579 -0.0086 0.0804 -0.2784 0.2342 0.0461 25 FE 3d2+ 0.0004 -0.0182 -0.0130 0.0169 -0.0364 -0.0051 0.0461 -0.0020 -0.0241 -0.0034 26 FE 4f0 0.0002 -0.0008 -0.0011 -0.0003 -0.0008 0.0038 0.0000 0.0001 0.0003 -0.0008 27 FE 4f1+ 0.0001 -0.0012 -0.0023 -0.0002 0.0011 0.0000 -0.0012 0.0001 0.0003 0.0000 28 FE 4f2+ -0.0001 0.0001 0.0018 -0.0003 0.0011 0.0002 -0.0025 0.0000 0.0007 0.0003 29 FE 4f3+ 0.0000 -0.0008 -0.0003 -0.0009 0.0001 0.0035 0.0003 -0.0001 0.0000 -0.0006 30 O1 2pz -0.0196 -0.0504 -0.0615 0.0418 -0.0270 0.2676 0.4897 0.0064 -0.1088 -0.0589 31 O1 2pz -0.0155 -0.0548 -0.0600 0.0492 -0.0520 0.2185 0.3942 0.0055 -0.1014 -0.0480 32 O1 2pz 0.0333 0.1287 -0.1147 -0.3388 0.0507 0.1974 0.1177 -0.0211 -0.0731 -0.0396 33 O23 2pz -0.0393 0.0907 -0.0042 0.0103 0.0658 0.6868 -0.3816 -0.0233 0.1174 -0.0935 34 O23 2pz -0.0307 0.0871 0.0067 -0.0059 0.0843 0.5595 -0.3069 -0.0210 0.1086 -0.0742 35 O23 2pz 0.0664 0.0768 -0.3632 -0.4555 -0.3661 0.4333 -0.0479 0.0051 0.0796 -0.0739 36 N1 1s -0.0218 -0.0691 0.0405 0.1629 -0.0418 -0.0230 -0.0266 0.0045 0.0208 0.0080 37 N1 2px 0.0478 0.1625 -0.0996 -0.3995 0.0975 0.0590 0.0734 -0.0244 -0.0601 -0.0159 38 N1 2px 0.0475 0.2562 -0.0356 -0.4998 0.3016 0.0801 0.0786 -0.0292 -0.1516 -0.0282 39 N1 2py 0.0828 0.2915 -0.1653 -0.6999 0.1862 0.1043 0.1055 -0.0106 -0.1039 -0.0306 40 N1 2py 0.0821 0.2776 -0.1802 -0.6861 0.1532 0.1426 0.1280 -0.0351 -0.1335 -0.0456 41 N1 2pz 0.0668 0.2360 -0.1290 -0.5644 0.1565 0.0718 0.0863 -0.0245 -0.0830 -0.0361 42 N1 2pz 0.0757 0.2795 -0.1475 -0.6516 0.1994 0.1261 0.1239 -0.0306 -0.1489 -0.0289 43 N2 1s -0.0106 0.0252 0.0631 0.0159 0.1145 -0.0169 0.0219 -0.0033 -0.0215 0.0031 44 N2 2px -0.0465 0.1237 0.3062 0.0766 0.5701 -0.0859 0.1039 -0.0175 -0.1229 0.0115 45 N2 2px -0.0460 0.1550 0.3314 0.0420 0.6428 -0.1119 0.1183 -0.0360 -0.1958 0.0178 46 N2 2pz 0.0325 -0.0913 -0.2153 -0.0477 -0.4063 0.0538 -0.0714 0.0181 0.0860 -0.0151 47 N2 2pz 0.0369 -0.1092 -0.2536 -0.0445 -0.4811 0.0871 -0.0996 0.0278 0.1512 -0.0081 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0228 0.0178 0.0121 0.0097 0.0076 0.0051 0.0049 0.0041 0.0035 0.0033 1 FE 1s 0.2149 -0.0036 -0.0316 -0.1327 -0.0003 0.3550 -0.1410 -0.1062 0.0154 -0.1245 2 FE 1s 0.5887 -0.0101 -0.0929 -0.4032 -0.0061 1.2436 -0.4976 -0.4356 0.0561 -0.4609 3 FE 1s 0.1622 -0.0037 -0.0186 -0.0291 0.0170 -0.3984 0.1706 0.3671 -0.0203 0.1700 4 FE 1s -2.0171 0.0500 0.4148 1.6040 -0.0372 -3.6915 1.4287 0.3014 -0.2218 2.0639 5 FE 1s 3.6194 -0.1164 -0.7796 -5.1667 0.1271 -4.0510 1.6253 -3.1349 0.4147 -6.3258 6 FE 1s 0.0665 -0.0024 -0.0151 -0.2290 0.0088 -0.5548 0.2192 -0.2155 -0.0012 -0.1218 7 FE 2px 0.0003 -0.0417 0.0289 -0.0079 -0.0346 -0.0438 -0.1103 -0.0011 0.0524 0.0064 8 FE 2px 0.0023 -0.3443 0.2499 -0.0702 -0.3119 -0.4223 -1.0686 -0.0118 0.5424 0.0671 9 FE 2px -0.0004 0.1081 -0.1216 0.0473 0.2399 0.3987 1.0064 0.0172 -0.6091 -0.0747 10 FE 2px -0.0120 0.8992 -0.6664 0.1759 1.0105 0.5652 1.3528 0.0034 -1.1974 -0.0999 11 FE 2px -0.0009 -0.0410 -0.1258 0.0278 -0.1777 0.2232 0.5967 -0.0055 0.3264 0.0251 12 FE 2pz -0.0027 -0.0015 -0.0107 -0.0798 0.0032 -0.0876 0.0352 -0.0586 -0.0015 -0.0210 13 FE 2pz -0.0259 -0.0130 -0.0901 -0.6958 0.0281 -0.8438 0.3403 -0.5919 -0.0144 -0.2238 14 FE 2pz -0.0483 0.0092 0.0603 0.4766 -0.0199 0.7550 -0.3001 0.5236 0.0097 0.2655 15 FE 2pz 0.5090 0.0087 0.0663 1.3539 -0.0445 3.0927 -1.2320 1.4776 -0.0402 1.2396 16 FE 2pz -0.6262 0.0218 0.1460 1.1585 -0.0321 1.3385 -0.5340 0.8290 -0.0565 1.0589 17 FE 3d0 -0.1465 -0.0231 -0.1287 -0.3549 0.0112 0.0738 -0.0376 0.7241 0.0164 -0.1104 18 FE 3d0 0.0706 0.0433 0.2472 0.5540 -0.0171 -0.2993 0.1442 -1.8297 -0.0436 0.2744 19 FE 3d0 -0.6188 0.0162 0.1187 0.3098 -0.0043 -0.9205 0.3484 -0.2038 -0.0322 0.2429 20 FE 3d1+ -0.0080 -0.1336 -0.5634 0.0898 -0.5935 0.0298 0.1002 -0.0350 -0.1421 0.0005 21 FE 3d1+ 0.0118 0.2684 1.0350 -0.1666 1.3197 -0.1736 -0.4866 0.0652 0.2496 -0.0026 22 FE 3d1+ 0.0081 -0.3472 0.3315 -0.0836 -0.5508 -0.0598 -0.1339 0.0226 0.2792 0.0247 23 FE 3d2+ -0.0104 -0.2547 -0.5663 0.1275 0.4800 -0.0950 -0.2229 -0.0444 0.1148 0.0156 24 FE 3d2+ 0.0171 0.2688 0.9691 -0.2216 -1.0042 0.2777 0.6810 0.0826 -0.2013 -0.0296 25 FE 3d2+ 0.0027 0.2344 0.0633 -0.0107 0.0568 0.0608 0.1130 0.0220 -0.0775 -0.0042 26 FE 4f0 -0.0061 0.0000 0.0020 -0.0011 0.0019 -0.0151 0.0105 -0.1124 -0.0033 0.0257 27 FE 4f1+ -0.0006 -0.0050 0.0039 -0.0029 0.0086 0.0111 0.0459 -0.0042 -0.0085 -0.0027 28 FE 4f2+ 0.0001 -0.0005 -0.0045 0.0090 0.0104 0.0364 0.0299 0.0146 -0.0289 0.0034 29 FE 4f3+ -0.0030 0.0027 -0.0025 0.0019 0.0048 0.0594 -0.0004 -0.0297 -0.0165 0.0175 30 O1 2pz 0.4420 -0.6569 0.2150 0.1717 0.1786 -0.0860 0.3302 0.2145 -0.0250 -0.0193 31 O1 2pz -0.1486 0.3745 -0.1268 -0.1982 0.0013 0.1865 -0.8003 -0.3664 0.1851 0.0088 32 O1 2pz -0.5413 0.1499 0.1006 0.3289 -0.0260 0.0528 -0.8790 0.0231 0.1809 0.6388 33 O23 2pz 0.8805 0.6594 -0.1654 0.3732 -0.1940 -0.4982 -0.1247 0.4019 0.0265 -0.0196 34 O23 2pz -0.2934 -0.3737 0.0694 -0.3945 0.0169 1.1510 0.3097 -0.6882 -0.1733 -0.0423 35 O23 2pz -1.0799 -0.1101 0.1291 0.7244 0.0035 0.9926 0.4629 0.0910 -0.3052 1.2150 36 N1 1s 0.0886 -0.0313 -0.0044 -0.1544 -0.0088 -0.0461 -0.0746 -0.0178 -0.2234 0.2623 37 N1 2px -0.1917 0.1235 0.0684 0.2612 0.0774 0.0541 0.1314 0.0678 0.3678 -0.3927 38 N1 2px -0.2392 0.0274 0.0505 0.2949 0.4210 -0.0721 -0.2180 0.1670 -0.6429 0.9207 39 N1 2py -0.3343 0.0860 -0.0469 0.4875 0.1198 0.0811 0.2079 0.1000 0.6153 -0.6788 40 N1 2py -0.4105 0.2028 0.1422 0.4859 0.4351 -0.1002 -0.3207 0.3028 -1.0230 1.6026 41 N1 2pz -0.2451 0.0983 0.0649 0.4608 0.0939 0.0595 0.1921 -0.0349 0.5016 -0.5749 42 N1 2pz -0.3268 0.1764 0.0120 0.2614 0.5009 0.0962 -0.2636 0.1643 -0.9096 1.3404 43 N2 1s 0.0439 0.0275 -0.0325 -0.0711 0.0209 0.0212 0.0934 -0.0121 0.1881 0.1545 44 N2 2px 0.1909 0.1241 -0.1364 -0.2454 0.1869 0.0879 0.2828 -0.0730 0.6080 0.4644 45 N2 2px 0.2354 0.1636 -0.0163 -0.2683 0.5942 -0.1269 -0.3960 -0.1528 -0.9780 -1.0532 46 N2 2pz -0.1223 -0.0848 0.0596 0.2222 -0.1291 -0.0764 -0.2097 -0.0157 -0.4244 -0.3365 47 N2 2pz -0.1592 -0.1627 0.0593 0.0956 -0.4987 0.1428 0.1896 0.0743 0.7429 0.7680 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0020 0.0019 0.0018 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.0314 -0.2122 0.3037 -0.0562 0.2713 -0.0401 0.6924 0.0054 0.0014 0.0231 2 FE 1s 0.1442 -0.8955 1.3179 -0.2571 1.2036 -0.1793 3.4794 0.0294 0.0074 0.1011 3 FE 1s -0.1666 0.7295 -1.2084 0.2845 -1.1686 0.1793 -4.3935 -0.0228 0.0064 0.0393 4 FE 1s 0.2219 0.4801 0.1480 -0.2812 0.7252 -0.1223 7.6982 0.2289 0.1464 0.9095 5 FE 1s 0.4033 4.8975 -4.2526 -0.1805 -2.6364 0.2453 9.7566 -0.4147 -0.2851 -1.6447 6 FE 1s 0.0407 0.4135 -0.3253 -0.0133 -0.1092 0.0082 1.1526 0.1208 0.1078 0.7611 7 FE 2px -0.0116 -0.0047 -0.0041 -0.0236 0.0078 0.0862 0.0004 0.0043 -0.0095 0.0007 8 FE 2px -0.1465 -0.0495 -0.0331 -0.2676 0.0980 1.1249 0.0004 0.0095 -0.1748 0.0244 9 FE 2px 0.1953 0.0824 0.0545 0.4029 -0.1436 -1.6406 0.0007 -0.0833 0.3927 -0.0446 10 FE 2px -0.3074 -0.2942 -0.2269 -1.0628 0.3210 3.4668 -0.0187 1.3473 -2.6931 0.1775 11 FE 2px 0.0322 -0.0511 -0.0252 -0.0873 0.0426 0.4658 -0.0140 -0.2066 -0.1858 0.0589 12 FE 2pz -0.0082 -0.0681 0.0570 0.0010 0.0365 -0.0053 -0.0362 0.0001 0.0000 0.0011 13 FE 2pz -0.1043 -0.8010 0.6739 0.0030 0.4510 -0.0630 -0.5977 -0.0106 -0.0095 -0.0473 14 FE 2pz 0.1442 1.1274 -0.9438 -0.0207 -0.6465 0.0841 1.1343 0.0125 0.0090 0.0161 15 FE 2pz -0.3987 -3.0478 2.3574 0.2954 1.4983 -0.1412 -7.2780 0.0022 0.0446 0.8154 16 FE 2pz -0.1335 -1.3277 1.0848 0.0649 0.5762 -0.0450 -3.0864 -0.0546 -0.0632 -0.4931 17 FE 3d0 -0.0073 -0.0763 0.0829 0.0188 0.1421 -0.0092 -0.2020 0.0258 0.0237 0.2030 18 FE 3d0 0.0489 0.3640 -0.3334 -0.0785 -0.4703 0.0313 1.0593 -0.1090 -0.1010 -0.8276 19 FE 3d0 0.1036 0.6323 -0.3909 -0.0488 0.0219 -0.0021 1.5922 0.4706 0.3904 2.4779 20 FE 3d1+ -0.0123 -0.0013 0.0018 -0.0315 0.0072 0.1622 0.0010 0.1565 0.0982 -0.0334 21 FE 3d1+ 0.0491 0.0222 0.0008 0.1444 -0.0425 -0.6561 -0.0035 -0.6859 -0.3195 0.1302 22 FE 3d1+ 0.1721 0.1047 0.1891 0.3645 -0.0541 -0.2380 0.0101 1.0002 4.3331 -0.6694 23 FE 3d2+ -0.0030 0.0139 0.0083 0.0335 -0.0160 -0.1403 -0.0012 0.1549 0.1029 -0.0354 24 FE 3d2+ 0.0072 -0.0489 -0.0356 -0.1246 0.0504 0.5038 0.0082 -0.5408 -0.4691 0.1342 25 FE 3d2+ -0.0832 -0.0098 0.0231 -0.0871 0.0293 0.1301 -0.0318 2.8347 1.2247 -0.5145 26 FE 4f0 0.2233 0.7855 -0.0680 -0.1011 1.1217 -0.0576 -0.2028 -0.0092 -0.0114 -0.0613 27 FE 4f1+ -0.4670 0.6484 0.8620 0.7109 -0.2337 0.2127 0.0056 0.0112 -0.0958 0.0124 28 FE 4f2+ -1.1258 0.1512 0.0067 -0.7819 0.0367 -0.2477 -0.0047 -0.1146 0.1182 0.0020 29 FE 4f3+ -0.6525 -0.3708 -0.6855 0.8611 0.4392 0.0760 0.0956 -0.0124 -0.0100 -0.0977 30 O1 2pz -0.0181 -0.0681 0.0359 -0.0634 0.0724 0.1126 0.0035 0.2065 -0.2393 -0.1923 31 O1 2pz 0.0671 0.1080 -0.0324 0.2777 -0.1719 -0.6096 -0.3764 -0.6713 0.8673 0.5478 32 O1 2pz -0.0321 -0.1355 0.2258 0.0987 0.0298 -0.9514 -0.6377 -0.4357 -0.9555 0.4267 33 O23 2pz 0.0126 -0.0765 0.1306 0.0555 0.0987 -0.1290 0.0027 -0.2833 0.1659 -0.3721 34 O23 2pz -0.1164 0.0145 -0.2520 -0.1902 -0.1462 0.6506 -0.7437 0.8839 -0.6591 1.1053 35 O23 2pz 0.0942 -0.4645 0.4655 -0.1835 0.2816 0.9079 -1.3367 0.6938 1.1399 0.3025 36 N1 1s 0.0060 0.0297 -0.0193 -0.0035 -0.0179 -0.0248 0.0626 -0.0017 0.0039 0.0062 37 N1 2px -0.0172 -0.0726 0.0598 -0.0373 0.0723 0.1344 -0.0172 0.6534 -0.2371 -0.3490 38 N1 2px -0.0186 -0.2620 0.2361 -0.0413 0.2268 -0.0789 0.0109 -0.3112 -1.1737 0.6023 39 N1 2py -0.0021 -0.1148 0.1062 -0.0110 0.1067 0.0816 -0.0220 -0.6067 -0.0850 -0.3821 40 N1 2py -0.0178 -0.4457 0.4713 -0.0669 0.4203 0.1307 0.0188 0.9257 0.5242 0.5556 41 N1 2pz -0.0105 -0.1252 0.1083 -0.0030 0.0965 0.0794 -0.1213 0.0719 0.5282 0.4646 42 N1 2pz -0.0563 -0.4266 0.3612 -0.1292 0.2154 0.2400 -0.0874 -0.2300 -0.6868 -0.1670 43 N2 1s 0.0053 0.0131 -0.0069 -0.0030 -0.0049 0.0231 0.0311 0.0005 -0.0038 0.0049 44 N2 2px 0.0035 0.0506 -0.0663 -0.0248 -0.0447 0.1515 0.0187 -0.0862 -0.0879 0.3079 45 N2 2px -0.0168 0.2413 -0.2810 -0.0528 -0.2180 0.1702 -0.0157 0.4409 -0.3063 -0.4422 46 N2 2pz -0.0105 -0.0535 0.0491 0.0093 0.0362 -0.0922 -0.0602 0.0252 -0.4336 0.3291 47 N2 2pz 0.0418 -0.1845 0.2195 0.0979 0.0730 -0.2952 -0.0452 0.1489 0.6152 -0.2319 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0068 0.0000 0.0877 0.0035 -0.1266 0.0009 0.0000 -0.0152 0.0005 0.0063 2 FE 1s 0.0372 -0.0013 0.5709 0.0254 -0.9490 -0.0260 0.0063 0.2570 -0.0018 -0.0439 3 FE 1s -0.0484 0.0049 -1.0409 -0.0403 1.4253 -0.0928 -0.0107 -0.4964 0.0045 0.1074 4 FE 1s 0.0971 -0.0268 1.8431 0.1219 -4.1440 1.8787 0.0261 1.5340 0.0082 1.0789 5 FE 1s -0.1828 0.1138 -7.0495 -0.8569 36.8731 1.3549 -0.1761 -12.6421 0.0480 -4.0843 6 FE 1s -0.0062 -0.0039 0.1133 -0.0305 1.5730 1.5610 -0.0088 -0.5707 -0.0053 -0.5509 7 FE 2px -0.0131 0.0029 0.0001 -0.0163 -0.0001 0.0010 -0.0233 -0.0004 0.0503 -0.0033 8 FE 2px 0.3535 0.0414 0.0014 0.2169 0.0098 0.0021 0.0263 -0.0008 0.0057 -0.0020 9 FE 2px -0.6694 -0.1227 -0.0035 -0.4990 -0.0208 -0.0042 -0.1027 0.0014 0.0514 -0.0001 10 FE 2px 3.0358 0.8691 0.0233 2.9157 0.1141 0.0208 1.0081 -0.0099 -0.3101 0.0117 11 FE 2px 1.7532 -0.3596 0.0128 0.9568 0.0411 0.0014 -0.6628 0.0088 -0.7607 0.0164 12 FE 2pz -0.0010 0.0000 0.0049 -0.0011 0.0426 0.0576 -0.0008 -0.0205 -0.0009 -0.0980 13 FE 2pz -0.0036 0.0017 -0.1247 0.0032 -0.1961 -0.1666 -0.0003 -0.0197 0.0004 -0.0191 14 FE 2pz 0.0060 -0.0037 0.3388 -0.0059 0.4180 0.4535 0.0003 0.0346 -0.0014 -0.0806 15 FE 2pz -0.0353 0.0468 -3.1924 -0.0068 -1.7134 -5.5053 -0.0027 -0.3249 -0.0170 -0.4741 16 FE 2pz 0.0444 -0.0130 0.8217 0.1871 -8.3936 -2.6831 0.0353 2.5423 0.0102 1.3837 17 FE 3d0 -0.0018 0.0008 -0.0185 0.0001 -0.0563 0.1017 -0.0001 -0.0172 -0.0005 0.0083 18 FE 3d0 0.0086 -0.0015 0.2572 -0.0038 0.3543 -0.4414 0.0002 0.0666 0.0011 -0.1226 19 FE 3d0 0.0270 -0.0697 1.0964 0.1477 -4.8164 7.5623 0.0179 1.5801 0.0491 3.9226 20 FE 3d1+ -0.1014 -0.0152 0.0000 0.0384 0.0018 -0.0016 -0.0263 0.0003 -0.0085 0.0000 21 FE 3d1+ 0.4913 0.0685 -0.0007 -0.3126 -0.0123 0.0089 0.1229 -0.0013 0.1316 -0.0024 22 FE 3d1+ -1.9745 -3.2631 0.0009 0.0601 0.0292 -0.0785 -1.0492 0.0104 -1.9286 0.0353 23 FE 3d2+ 0.1023 -0.0789 0.0007 0.0565 0.0043 -0.0025 0.0212 -0.0001 0.0015 0.0001 24 FE 3d2+ -0.4516 0.4463 -0.0028 -0.2748 -0.0189 0.0123 -0.1072 0.0002 0.0361 -0.0013 25 FE 3d2+ 0.9613 -2.3329 0.0249 3.2998 0.1467 -0.0744 0.5380 -0.0025 -2.6138 0.0595 26 FE 4f0 -0.0009 0.0013 0.0229 0.0000 -0.0018 -0.0448 0.0011 -0.0040 0.0010 -0.0066 27 FE 4f1+ 0.0114 0.0253 -0.0008 0.0272 0.0008 0.0004 0.0171 -0.0008 -0.0182 0.0007 28 FE 4f2+ 0.0169 -0.0574 0.0010 -0.0641 -0.0007 0.0027 -0.0191 0.0004 -0.0123 -0.0005 29 FE 4f3+ -0.0026 -0.0019 0.0664 0.0000 0.0092 0.0242 -0.0008 0.0007 -0.0006 0.0142 30 O1 2pz -0.2055 0.1533 0.2023 0.1693 -0.0589 0.0416 0.0233 0.0211 -0.0363 -0.0222 31 O1 2pz 0.4782 -0.5773 -0.7741 -0.7475 0.2523 -0.1582 -0.1416 -0.1428 0.1993 0.1871 32 O1 2pz -2.2553 1.9082 1.8343 -0.9510 -4.2783 2.5733 -0.0716 1.5480 0.7433 0.7848 33 O23 2pz 0.2034 -0.1566 0.4032 -0.1622 -0.1295 0.0848 -0.0220 0.0431 0.0351 -0.0481 34 O23 2pz -0.4848 0.5899 -1.5417 0.7180 0.5620 -0.3181 0.1336 -0.2904 -0.1876 0.3914 35 O23 2pz 2.2926 -2.0116 3.7174 1.2827 -8.3434 5.0816 0.1354 3.0984 -0.7574 1.6172 36 N1 1s -0.0776 -0.0254 -0.0247 -0.0831 0.3959 0.2138 1.1696 1.5819 0.1026 -0.0908 37 N1 2px 0.1484 -0.3257 -0.3543 -1.2066 -0.0324 0.0815 -0.0537 0.1068 -0.8275 -0.2340 38 N1 2px 0.8500 0.7056 -0.1233 -1.4272 -1.1718 0.6750 0.3361 0.1792 2.6547 0.8648 39 N1 2py -0.3240 -0.4018 -0.6035 0.6331 -0.0102 0.1428 0.1014 0.1860 0.7155 -0.4463 40 N1 2py -0.2273 -1.0096 -0.1900 1.4549 -1.8868 1.0739 0.1125 0.3121 -2.1391 1.6413 41 N1 2pz 0.1332 0.6146 0.7371 -0.0244 0.4572 -0.4301 0.2235 0.1774 -0.3385 0.8367 42 N1 2pz 0.2796 1.1419 1.1787 -0.1162 -0.2600 -1.4018 -0.0169 0.0868 1.0055 -3.0073 43 N2 1s 0.0726 0.0271 -0.0113 0.0689 0.1986 0.1082 -1.1506 0.8046 -0.1065 -0.0472 44 N2 2px -0.2064 -0.5016 0.3495 -0.0695 0.0072 -0.0860 0.0564 -0.1069 0.2220 0.2448 45 N2 2px 0.2103 -0.4995 0.1202 0.4622 1.1487 -0.6464 0.2584 -0.1847 -0.5611 -0.9074 46 N2 2pz -0.1394 -0.5989 0.3690 -0.0114 0.2244 -0.2193 -0.2264 0.0929 0.3692 0.4065 47 N2 2pz -0.2795 -1.1219 0.5942 0.1100 -0.1097 -0.7291 0.0316 0.0426 -1.1007 -1.4702 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0011 -0.0270 -0.0266 0.0041 2.4301 -0.2046 0.0952 2 FE 1s -0.0009 -0.0551 -0.0554 0.0040 2.5194 -0.2385 0.1279 3 FE 1s 0.0011 0.0840 0.0851 -0.0026 -1.6129 0.1989 -0.1211 4 FE 1s -0.0027 -0.2504 -0.2567 0.0037 1.5967 0.4038 0.9062 5 FE 1s -0.0941 -2.3291 -2.3429 0.0458 -3.0828 -13.1339 -16.1178 6 FE 1s -0.0094 -0.2227 -0.2251 -0.0041 0.3102 -0.3848 -10.0870 7 FE 2px 0.2009 1.2383 -1.2154 0.2622 0.0000 -0.0003 -0.0001 8 FE 2px 0.0620 0.8582 -0.8420 0.1885 -0.0001 -0.0002 0.0000 9 FE 2px 0.1109 -0.5268 0.5161 -0.1311 0.0002 0.0000 -0.0001 10 FE 2px -0.9441 0.6402 -0.6193 0.4347 -0.0008 0.0018 0.0003 11 FE 2px -0.4046 -0.3710 0.4548 5.8917 -0.0084 0.0117 -0.0050 12 FE 2pz 0.0041 1.2353 1.2555 -0.0188 0.0180 0.0447 0.0118 13 FE 2pz 0.0037 0.8523 0.8662 -0.0131 -0.0016 0.0370 0.0109 14 FE 2pz -0.0040 -0.5230 -0.5314 0.0082 0.0461 -0.0406 -0.0169 15 FE 2pz 0.0233 0.9619 0.9749 -0.0137 -0.7367 0.1777 0.2442 16 FE 2pz 0.0318 0.6671 0.6700 -0.0140 0.6804 6.6748 8.8851 17 FE 3d0 0.0002 0.0050 0.0051 0.0001 -0.0185 0.0000 -0.0038 18 FE 3d0 -0.0014 -0.0569 -0.0578 0.0002 0.1093 0.0021 0.0182 19 FE 3d0 -0.0055 -0.1349 -0.1415 0.0032 0.5566 -0.1237 0.3327 20 FE 3d1+ -0.0039 0.0024 -0.0024 0.0011 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0326 -0.0170 0.0164 -0.0126 0.0002 -0.0001 -0.0003 22 FE 3d1+ 1.4187 -0.1965 0.1711 -1.2731 0.0022 -0.0020 0.0024 23 FE 3d2+ 0.0115 0.0016 -0.0017 -0.0099 0.0000 -0.0001 0.0001 24 FE 3d2+ -0.0906 -0.0060 0.0065 0.0430 0.0000 0.0007 -0.0003 25 FE 3d2+ 0.2674 0.0978 -0.0775 1.0632 -0.0010 0.0045 0.0003 26 FE 4f0 0.0006 0.0052 0.0052 -0.0003 -0.0050 0.0024 0.0002 27 FE 4f1+ 0.0064 0.0047 -0.0052 -0.0036 0.0000 0.0003 0.0000 28 FE 4f2+ 0.0062 -0.0033 0.0049 0.0126 0.0000 0.0001 0.0000 29 FE 4f3+ -0.0002 -0.0006 -0.0020 0.0005 0.0037 0.0034 0.0025 30 O1 2pz -0.0424 0.0077 -0.0002 -0.0053 0.0071 -0.0087 0.0005 31 O1 2pz 0.3078 -0.0611 0.0933 0.0302 -0.0896 0.0664 -0.0012 32 O1 2pz -0.8829 0.1271 0.0492 -1.4651 0.3289 0.0714 0.5569 33 O23 2pz 0.0421 0.0032 0.0114 0.0048 0.0142 -0.0178 0.0010 34 O23 2pz -0.3055 0.1127 -0.0420 -0.0300 -0.1792 0.1355 -0.0019 35 O23 2pz 0.8922 0.1668 0.2446 1.4601 0.6526 0.1463 1.1117 36 N1 1s -0.1478 -0.0445 -0.0183 0.3073 0.0651 0.2758 0.0529 37 N1 2px -0.7623 0.0570 -0.0530 0.1201 0.0063 0.0399 -0.0215 38 N1 2px 1.5797 -0.0721 0.1998 -0.6727 0.0783 -0.2098 0.1270 39 N1 2py -0.0189 -0.0079 0.0058 0.0613 0.0107 0.0631 -0.0367 40 N1 2py 0.1236 0.2409 0.0125 -0.3994 0.1354 -0.3453 0.2206 41 N1 2pz 0.4610 0.0104 0.0683 0.0746 0.0089 0.1451 0.0572 42 N1 2pz -1.2138 0.1343 -0.2164 -0.5309 0.0445 -0.9805 -0.5301 43 N2 1s 0.1480 -0.0059 -0.0339 -0.3085 0.0328 0.1370 0.0275 44 N2 2px -0.3980 0.0245 -0.0196 0.1135 -0.0067 -0.0372 0.0214 45 N2 2px 0.8932 -0.0494 -0.1103 -0.6806 -0.0761 0.2000 -0.1265 46 N2 2pz -0.4601 0.0497 -0.0095 -0.0765 0.0042 0.0718 0.0291 47 N2 2pz 1.2146 -0.1973 0.1594 0.5334 0.0222 -0.4882 -0.2661 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9899 1.9852 1.9717 1.0392 0.9835 0.0173 0.0072 0.0066 0.0047 0.0035 1 FE 2py 0.1326 -0.0836 0.0289 -0.0010 -0.0021 0.0455 -0.0496 -0.0310 -0.1112 -0.0532 2 FE 2py 0.8757 -0.5611 0.1989 -0.0071 -0.0153 0.3778 -0.4516 -0.2900 -1.0840 -0.5499 3 FE 2py 0.4533 -0.3120 0.0767 0.0081 0.0059 -0.1233 0.3503 0.2186 1.0395 0.6175 4 FE 2py 0.0249 0.0039 -0.2106 0.0467 0.0721 -0.9873 1.2588 0.4850 1.2738 1.1938 5 FE 2py 0.1891 0.3890 0.0722 -0.0617 -0.0780 0.0195 -0.1017 0.2816 0.6296 -0.3245 6 FE 3d2- 0.0104 0.0424 0.1145 -0.3729 1.2147 -0.1392 -0.5743 -0.4002 0.3603 0.1226 7 FE 3d2- 0.0237 0.0620 0.0772 -0.1123 0.3082 0.0907 1.1591 0.6296 -0.9606 -0.2199 8 FE 3d2- -0.0233 -0.0407 0.0483 0.0022 -0.0292 0.2099 -0.0589 0.0431 -0.1285 -0.0605 9 FE 3d1- 0.0235 0.0664 0.1078 1.2149 0.3890 0.0086 -0.4198 0.6959 0.0276 0.1367 10 FE 3d1- 0.0410 0.0935 0.0790 0.3253 0.0871 -0.0519 0.9610 -1.4721 -0.3676 -0.2390 11 FE 3d1- 0.1758 0.3704 0.1542 -0.1300 -0.1442 0.3976 -0.5861 -0.1277 -0.0756 -0.2812 12 FE 4f3- -0.0017 0.0016 -0.0001 -0.0001 -0.0002 0.0049 -0.0103 -0.0076 -0.0273 -0.0256 13 FE 4f2- -0.0009 0.0020 -0.0029 0.0002 0.0010 0.0018 -0.0158 -0.0080 -0.0413 -0.0338 14 FE 4f1- -0.0001 0.0000 0.0009 0.0000 -0.0002 0.0097 -0.0031 -0.0127 0.0098 -0.0187 15 O23 2pz -0.1311 -0.0748 0.7927 -0.0662 -0.1696 -1.1925 -0.3072 0.1053 -0.4849 -0.0440 16 O23 2pz -0.1358 -0.1175 0.6391 -0.0620 -0.1577 0.6801 0.0875 0.1552 1.1747 0.3123 17 O23 2pz 0.1330 0.2996 0.1655 -0.0829 -0.0919 0.2304 0.2017 0.3302 1.3201 0.3851 18 N1 1s 0.0869 0.1730 0.0411 -0.0216 -0.0278 0.0549 -0.0480 -0.0419 -0.1542 0.3461 19 N1 2px -0.2151 -0.4365 -0.0930 0.0561 0.0835 -0.1001 0.1916 0.0979 0.2138 -0.5515 20 N1 2px -0.1952 -0.3998 -0.1120 0.0788 0.1029 -0.1676 0.3858 -0.2343 -0.3519 0.8895 21 N1 2py -0.3649 -0.7440 -0.1735 0.1084 0.1389 -0.2268 0.3132 0.0655 0.4041 -0.9699 22 N1 2py -0.4576 -0.9270 -0.1987 0.1816 0.2339 -0.2108 0.8338 -0.4093 -0.6576 1.5916 23 N1 2pz -0.3050 -0.6194 -0.1344 0.0929 0.1093 -0.1564 0.2359 0.0009 0.3619 -0.7793 24 N1 2pz -0.3627 -0.7424 -0.1904 0.1553 0.1941 -0.2851 0.8097 -0.2675 -0.4376 1.3856 25 N2 2py 0.0037 0.0057 -0.0063 0.0056 -0.0028 -0.0265 -0.0093 -0.0523 0.0166 -0.0068 26 N2 2py -0.0603 -0.1178 -0.0024 0.0226 0.0278 0.0421 0.0795 -0.0047 -0.0294 0.0257 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0022 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0128 0.0194 -0.0052 0.0870 0.0101 0.0026 -0.0001 0.0128 0.0022 -0.0171 2 FE 2py -0.1559 0.2281 -0.0519 1.1332 0.1295 0.1230 -0.0020 -0.3562 0.0642 0.2082 3 FE 2py 0.2152 -0.3374 0.0841 -1.6547 -0.3366 -0.2249 0.0066 0.6749 -0.1724 -0.4822 4 FE 2py -0.4150 0.8143 -0.3058 3.5158 2.8695 0.8808 -0.0634 -3.0728 1.1398 2.8526 5 FE 2py 0.0117 0.0511 -0.0692 0.4855 -0.0581 0.3616 -0.0039 -1.7520 -0.2906 0.9542 6 FE 3d2- -0.0053 0.0215 -0.0190 0.1463 -0.0183 0.1701 0.0009 0.1034 0.0837 -0.0690 7 FE 3d2- 0.0236 -0.0801 0.0653 -0.5249 -0.0184 -0.6548 -0.0010 -0.4596 -0.4617 0.3365 8 FE 3d2- 0.0563 -0.0971 -0.0147 -0.1233 -0.8527 2.6574 0.0330 1.0548 2.2841 -3.6469 9 FE 3d1- -0.0010 0.0312 0.0062 0.1681 0.0212 -0.1797 -0.0011 0.0975 -0.0257 0.0480 10 FE 3d1- 0.0232 -0.1301 -0.0008 -0.6762 -0.1870 0.7132 0.0072 -0.4719 0.0988 -0.3573 11 FE 3d1- 0.3075 -0.2524 0.1566 -0.2587 -2.6257 -3.4419 0.0437 1.9125 -3.4893 0.4594 12 FE 4f3- 0.9343 0.9889 -0.3545 -0.1302 0.0048 0.0025 0.0541 0.0004 0.0044 0.0011 13 FE 4f2- 0.8926 -0.9703 -0.4247 0.2167 0.1616 -0.0114 -0.0025 0.0163 0.0612 0.0623 14 FE 4f1- 0.5397 -0.0307 1.2975 0.1142 0.0793 0.0517 -0.0007 -0.0142 0.0312 0.0269 15 O23 2pz 0.0558 -0.0742 0.0394 -0.2121 -0.5452 0.0729 0.0131 -0.3459 -0.2797 -0.2846 16 O23 2pz -0.2107 0.3280 -0.1219 1.1126 1.8811 -0.0960 -0.0444 0.8042 1.0789 1.2494 17 O23 2pz 0.1126 0.1492 -0.1090 1.6274 -0.8263 -1.4857 0.0052 -3.9915 -3.3202 2.1457 18 N1 1s -0.0029 -0.0011 0.0013 -0.0439 0.0039 -0.0152 0.0024 0.1242 -0.0576 -0.1173 19 N1 2px 0.0052 0.0077 -0.0109 0.0917 -0.3627 0.4966 -0.9754 0.3308 -0.3164 0.6175 20 N1 2px 0.0451 0.0939 -0.0203 0.1756 0.1691 -0.7769 -0.9644 0.2031 -0.9548 1.5364 21 N1 2py -0.0175 0.0308 -0.0183 0.2478 0.2380 0.1255 0.5528 0.2197 -0.8133 -0.4450 22 N1 2py -0.0596 0.0465 -0.0104 0.1619 0.9582 0.1093 0.5273 -0.5813 -0.4037 0.2102 23 N1 2pz 0.0045 0.0078 -0.0073 0.1534 -0.6075 -0.6079 0.0232 -0.2351 1.0094 -0.0403 24 N1 2pz -0.0919 0.1512 -0.0294 0.4792 0.6565 0.8378 -0.0005 -0.4563 2.0054 -0.3757 25 N2 2py -0.0055 0.0160 -0.0024 0.0427 0.3937 -0.3662 -0.5793 -0.1818 -0.1123 -0.7465 26 N2 2py 0.0135 0.0228 -0.0157 -0.0835 0.2792 0.7244 -0.5547 -0.4676 0.6256 -1.2354 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0005 -0.0207 0.0535 -0.1970 1.7486 0.1532 2 FE 2py 0.0004 0.0256 0.0063 -0.0604 1.2119 0.1133 3 FE 2py -0.0025 -0.0981 0.0534 -0.1106 -0.7440 -0.0851 4 FE 2py 0.0166 0.9776 -0.3180 0.9440 0.9134 0.3812 5 FE 2py 0.0419 -0.6344 -0.7118 0.4285 -0.2109 5.9210 6 FE 3d2- 0.0002 -0.0193 -0.0002 0.0122 -0.0015 0.0081 7 FE 3d2- -0.0021 0.0999 -0.0348 -0.0943 0.0056 -0.0388 8 FE 3d2- -0.0111 -0.4818 2.5559 0.3407 -0.1880 -1.0543 9 FE 3d1- 0.0005 -0.0250 -0.0098 0.0033 0.0039 -0.0021 10 FE 3d1- -0.0036 0.1214 0.1310 -0.0279 -0.0255 -0.0014 11 FE 3d1- -0.0059 -1.0714 -1.8592 -1.5018 -0.3384 -1.2657 12 FE 4f3- -0.0451 0.0004 0.0007 0.0020 -0.0012 -0.0019 13 FE 4f2- -0.0002 0.0183 0.0119 0.0075 0.0047 -0.0127 14 FE 4f1- -0.0005 0.0168 -0.0178 -0.0043 0.0049 -0.0041 15 O23 2pz -0.0034 -0.0365 0.0617 -0.0725 -0.0090 0.0083 16 O23 2pz 0.0123 0.2249 -0.3460 0.5255 0.1846 -0.0627 17 O23 2pz 0.0101 0.1623 -1.1924 -1.5582 0.0669 2.5263 18 N1 1s -0.0352 2.0093 0.1412 0.2807 0.0020 0.5149 19 N1 2px -1.0983 0.0948 0.7212 0.0393 -0.0046 0.0590 20 N1 2px 1.5291 0.0891 -2.1364 -0.1898 0.1328 -0.4030 21 N1 2py 0.6265 0.0662 -0.0117 0.7884 0.0798 0.1739 22 N1 2py -0.8863 0.4413 0.1925 -1.7253 -0.0789 -1.1049 23 N1 2pz -0.0003 0.3878 -0.6026 -0.8107 -0.0639 0.1426 24 N1 2pz -0.0029 -0.0417 1.7767 2.1516 0.3750 -0.9581 25 N2 2py -0.6334 -0.0794 -0.6344 0.3560 0.0424 0.0421 26 N2 2py 0.8723 0.1923 1.9532 -0.6911 -0.1517 -0.2160 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4885 0.4790 0.9646 1.8239 3.6476 0.1252 0.0625 2px 4.2599 0.0000 0.0000 1.5199 3.6404 1.1558 2.4017 2pz 4.7701 0.0000 0.0000 1.6592 3.3199 2.4469 1.2200 3d0 2.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2690 0.0000 0.0000 1.9163 3.2421 3.5845 -0.0339 3d2- 2.1484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8243 0.4790 0.9646 6.9192 13.8500 7.3124 3.6504 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.02359756 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.02246372 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.53370887 0.00000000 0.00000000 -214.69843841 0.00000000 -453.01948721 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.48757988 0.00000000 0.00000000 -30.66066683 0.00000000 3.77831115 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.32525394 0.00000000 0.00000000 119.07815963 0.00000000 -238.40341357 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.04640204 0.00000000 0.00000000 -17.30603247 0.00000000 34.35243451 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00013037 0.00006274 -0.00047502 0.00007730 -0.00046536 VJTIP 0.00003093 0.00000340 0.00000586 0.00000253 0.00004272 VJTIM -0.00109919 0.00113444 -0.00107957 0.00112658 0.00008225 ATVX -0.00011566 -0.00005718 0.00041573 -0.00008220 0.00016069 AIVX -0.00028475 0.00011166 0.00035581 0.00006118 0.00024391 VJAIP -0.00011232 -0.00001082 0.00019673 0.00000745 0.00008104 VJAIM -0.00010191 -0.00000895 0.00011706 0.00000603 0.00001223 BVATP -0.00013825 0.00006816 -0.00011092 0.00007092 -0.00011009 BVATM 0.00017847 -0.00021038 0.00018694 -0.00020434 -0.00004931 BJATP 0.00004405 0.00000952 -0.00012435 -0.00000815 -0.00007892 BJATM 0.00005190 0.00001017 -0.00017264 -0.00000933 -0.00011990 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00167709 0.00111277 -0.00068437 0.00104797 -0.00020073 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00032754 0.00022887 -0.00019784 0.00021638 0.00057495 VJTIP 0.00002632 0.00001362 0.00002602 0.00001243 0.00007839 VJTIM -0.00179488 0.00182519 -0.00169507 0.00180471 0.00013995 ATVX 0.00018500 -0.00032000 -0.00030586 -0.00030167 -0.00074253 AIVX -0.00036921 0.00009743 -0.00116557 0.00008039 -0.00135696 VJAIP -0.00032971 0.00000098 0.00017741 -0.00000324 -0.00015456 VJAIM -0.00029421 0.00000092 0.00002035 -0.00000274 -0.00027568 BVATP -0.00016664 0.00014510 -0.00017741 0.00014524 -0.00005372 BVATM 0.00028768 -0.00033452 0.00031810 -0.00033486 -0.00006360 BJATP 0.00023455 -0.00000106 -0.00012124 0.00000190 0.00011413 BJATM 0.00017890 -0.00000099 -0.00023490 0.00000168 -0.00005532 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00171468 0.00165553 -0.00335601 0.00162022 -0.00179495 ******************************************************************************** Single-state initialization phase begins for state 3 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6865 -3.1269 -3.1138 -1.5560 -1.5307 -0.9724 -0.9106 -0.8264 -0.8012 -0.7517 1 FE 1s 0.6129 -0.0010 0.0000 -0.0385 -0.0100 -0.0809 0.0083 -0.0532 0.0041 -0.0009 2 FE 1s 1.0865 -0.0026 -0.0003 -0.0801 -0.0207 -0.1739 0.0176 -0.0962 0.0074 -0.0015 3 FE 1s 0.7215 0.0006 0.0006 -0.0647 -0.0170 -0.1414 0.0158 -0.1651 0.0126 -0.0033 4 FE 1s 0.0237 0.0022 0.0006 0.1678 0.0437 0.2405 -0.0240 0.0381 -0.0035 -0.0011 5 FE 1s -0.0081 -0.0023 -0.0007 -0.0133 -0.0031 -0.0563 0.0047 0.0256 -0.0017 0.0015 6 FE 1s 0.0007 -0.0001 0.0000 -0.0039 -0.0010 0.0117 -0.0017 0.0471 -0.0036 0.0011 7 FE 2px -0.0001 -0.0371 0.1534 0.0024 -0.0087 0.0012 0.0124 -0.0009 -0.0116 0.0053 8 FE 2px -0.0004 -0.2462 1.0179 0.0166 -0.0612 0.0083 0.0888 -0.0061 -0.0833 0.0381 9 FE 2px -0.0002 -0.1295 0.5357 0.0051 -0.0190 0.0027 0.0291 -0.0057 -0.0639 0.0527 10 FE 2px 0.0000 -0.0015 0.0048 -0.0120 0.0454 -0.0060 -0.0696 0.0085 0.1066 -0.0662 11 FE 2px 0.0002 0.0000 0.0002 0.0008 -0.0027 0.0003 0.0027 0.0216 0.2110 -0.2216 12 FE 2pz -0.0001 -0.1528 -0.0370 0.0097 0.0025 0.0152 -0.0013 -0.0167 0.0012 -0.0005 13 FE 2pz -0.0005 -1.0132 -0.2450 0.0675 0.0175 0.1080 -0.0090 -0.1190 0.0089 -0.0032 14 FE 2pz 0.0006 -0.5384 -0.1303 0.0266 0.0069 0.0309 -0.0018 -0.1044 0.0081 -0.0026 15 FE 2pz -0.0009 -0.0051 -0.0009 -0.0630 -0.0167 -0.0430 0.0013 0.2920 -0.0225 0.0071 16 FE 2pz 0.0010 0.0025 0.0006 0.0102 0.0027 0.0427 -0.0063 0.1797 -0.0142 0.0037 17 FE 3d0 0.0022 0.0009 0.0002 0.0036 0.0012 0.0477 -0.0057 -0.0084 -0.0018 -0.0012 18 FE 3d0 0.0018 0.0041 0.0010 0.0056 0.0016 0.0340 -0.0040 0.0127 -0.0021 -0.0001 19 FE 3d0 0.0002 -0.0078 -0.0022 0.0108 0.0030 0.0008 -0.0009 0.0264 -0.0019 0.0006 20 FE 3d1+ 0.0001 -0.0004 0.0022 0.0096 -0.0352 0.0138 0.1484 0.0082 0.0506 -0.0979 21 FE 3d1+ 0.0000 -0.0002 0.0011 0.0082 -0.0307 0.0066 0.0742 0.0082 0.0616 -0.0973 22 FE 3d1+ 0.0001 -0.0002 0.0015 -0.0003 0.0007 0.0026 0.0326 0.0144 0.1361 -0.1489 23 FE 3d2+ 0.0000 0.0002 -0.0008 -0.0058 0.0220 -0.0046 -0.0526 -0.0083 -0.1112 -0.0432 24 FE 3d2+ 0.0007 0.0000 -0.0006 -0.0050 0.0173 -0.0029 -0.0220 -0.0079 -0.0907 -0.0121 25 FE 3d2+ -0.0004 -0.0004 0.0014 -0.0020 0.0075 -0.0049 -0.0501 -0.0173 -0.1640 0.1513 26 FE 4f0 -0.0003 -0.0009 -0.0002 0.0010 0.0002 0.0000 0.0001 -0.0008 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0003 0.0010 -0.0003 0.0011 -0.0004 -0.0034 -0.0006 0.0003 -0.0001 28 FE 4f2+ 0.0000 -0.0002 -0.0005 0.0005 -0.0017 0.0003 0.0022 0.0009 0.0012 0.0039 29 FE 4f3+ -0.0001 0.0002 0.0005 0.0012 0.0003 0.0007 -0.0001 -0.0010 0.0001 0.0000 30 H1 1s 0.0003 0.0005 0.0000 0.0386 0.1128 -0.1085 0.2001 0.0266 0.0057 0.0467 31 H1 1s -0.0004 0.0009 -0.0003 -0.0029 0.0118 -0.0406 0.0858 0.0577 0.0836 -0.0523 32 H2 1s 0.0003 0.0008 0.0003 0.1520 -0.0619 -0.2722 -0.1650 0.0478 -0.0106 -0.0439 33 H2 1s -0.0012 0.0013 0.0009 0.0029 -0.0114 -0.1046 -0.0734 0.0880 -0.0942 0.0565 34 O1 1s -0.0004 -0.0020 -0.0043 -0.1502 -0.4130 -0.0011 0.0539 0.0289 0.0245 0.0116 35 O1 1s -0.0003 0.0026 0.0069 0.1703 0.4840 0.0090 -0.0943 -0.0280 0.0121 -0.1061 36 O1 2px -0.0004 -0.0022 -0.0044 0.0052 0.0336 -0.2257 0.4172 0.0657 0.0216 0.0850 37 O1 2px -0.0001 -0.0033 -0.0033 0.0042 0.0057 -0.1808 0.3458 0.0264 -0.0119 0.0993 38 O1 2px 0.0017 -0.0004 -0.0003 0.0188 0.0183 -0.0097 0.0593 -0.0362 -0.1011 0.1078 39 O23 1s -0.0013 -0.0070 0.0024 -0.5777 0.2206 -0.0165 -0.0516 0.0496 -0.0303 -0.0094 40 O23 1s 0.0000 0.0090 -0.0037 0.6672 -0.2630 0.0447 0.0894 -0.0625 -0.0060 0.1036 41 O23 2px 0.0007 0.0033 0.0001 -0.0175 0.0171 0.2755 0.0667 -0.0384 0.4602 0.5766 42 O23 2px 0.0004 0.0033 0.0026 -0.0053 0.0024 0.2226 0.0615 -0.0106 0.3465 0.5135 43 O23 2px -0.0019 0.0004 0.0003 -0.0242 0.0019 0.0153 0.0022 0.0042 -0.1851 0.3373 44 O23 2py 0.0012 0.0064 -0.0026 -0.0263 0.0164 0.4949 0.3587 -0.1123 -0.2268 -0.2424 45 O23 2py 0.0006 0.0073 -0.0017 -0.0077 -0.0002 0.3989 0.2950 -0.0519 -0.2088 -0.1856 46 O23 2py -0.0027 0.0008 -0.0002 -0.0407 0.0001 0.0319 0.0607 0.0476 -0.0164 -0.0676 47 N1 1s 0.0021 -0.0026 0.0010 0.0041 0.0002 0.0261 0.0050 0.1599 0.0705 -0.0719 48 N1 2px 0.0000 0.0018 -0.0004 -0.0063 -0.0001 -0.0593 -0.0124 -0.3834 -0.1751 0.1717 49 N1 2px -0.0010 0.0017 -0.0029 0.0000 -0.0145 -0.0423 -0.0059 -0.3316 -0.3035 0.2987 50 N1 2py 0.0000 0.0032 -0.0010 -0.0103 -0.0022 -0.1026 -0.0214 -0.6648 -0.3136 0.3178 51 N1 2py -0.0018 0.0019 -0.0008 -0.0075 0.0024 -0.0757 -0.0322 -0.5553 -0.3407 0.3215 52 N1 2pz 0.0000 0.0024 -0.0009 -0.0093 -0.0020 -0.0843 -0.0162 -0.5325 -0.2638 0.2547 53 N1 2pz -0.0022 0.0065 0.0000 -0.0054 -0.0020 -0.0823 -0.0194 -0.6553 -0.2705 0.2922 54 N2 1s 0.0010 -0.0007 -0.0018 0.0017 0.0015 0.0117 -0.0116 0.0676 -0.0881 0.0772 55 N2 2px -0.0004 -0.0012 -0.0023 0.0053 0.0032 0.0528 -0.0552 0.3214 -0.4433 0.3864 56 N2 2px 0.0004 -0.0004 -0.0028 0.0043 -0.0018 0.0367 -0.0543 0.2502 -0.5165 0.4493 57 N2 2pz 0.0003 0.0007 0.0017 -0.0043 -0.0020 -0.0377 0.0376 -0.2211 0.3218 -0.2721 58 N2 2pz -0.0007 0.0027 0.0025 -0.0028 -0.0007 -0.0364 0.0429 -0.2793 0.3426 -0.3139 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0340 -0.9740 -1.0176 -0.1873 -0.1547 -0.1428 -0.0897 -0.0708 -0.0412 -0.0119 1 FE 1s -0.0019 0.0003 -0.0012 -0.0357 -0.0005 0.0164 -0.0546 0.0017 -0.0005 0.0034 2 FE 1s -0.0036 0.0008 -0.0022 -0.0841 -0.0009 0.0279 -0.1243 0.0040 -0.0016 0.0075 3 FE 1s -0.0042 0.0001 -0.0034 -0.0594 -0.0024 0.0670 -0.1138 0.0033 0.0003 0.0066 4 FE 1s 0.0462 -0.0040 0.0370 0.5417 0.0088 -0.1318 1.0576 -0.0082 -0.0002 -1.2588 5 FE 1s -0.0089 0.0011 -0.0070 0.0568 -0.0187 0.7985 2.5981 -0.0784 0.0675 -0.2323 6 FE 1s -0.0022 0.0000 -0.0019 0.9376 0.0002 -0.4334 -1.7758 0.0401 -0.0281 0.3705 7 FE 2px -0.0010 -0.0024 0.0011 0.0001 0.0055 0.0001 0.0002 0.0048 0.0018 0.0006 8 FE 2px -0.0072 -0.0177 0.0080 0.0006 0.0403 0.0008 0.0014 0.0352 0.0129 0.0042 9 FE 2px -0.0014 0.0126 0.0022 -0.0001 -0.0186 -0.0010 0.0008 0.0274 0.0142 0.0023 10 FE 2px 0.0118 -0.0095 -0.0149 -0.0006 0.5461 0.0310 -0.0345 -1.0335 0.1491 -0.0376 11 FE 2px -0.0038 -0.0779 0.0010 -0.0044 -1.8981 -0.0840 0.0583 1.4057 -0.7487 0.1272 12 FE 2pz 0.0012 0.0000 0.0010 0.0004 0.0003 -0.0054 0.0034 0.0000 0.0001 -0.0104 13 FE 2pz 0.0085 -0.0002 0.0071 0.0026 0.0022 -0.0394 0.0246 0.0004 0.0008 -0.0761 14 FE 2pz 0.0029 -0.0001 0.0023 0.0469 -0.0007 0.0202 0.0714 -0.0021 0.0017 -0.0278 15 FE 2pz -0.0219 0.0010 -0.0182 -0.4330 0.0120 -0.4516 -0.7127 0.0077 -0.0250 1.1182 16 FE 2pz 0.0112 -0.0006 0.0090 0.4327 -0.0858 2.3158 0.5397 0.0256 0.0610 -3.0902 17 FE 3d0 0.9357 -0.0414 0.7555 -0.0218 0.0009 -0.0290 -0.0312 0.0004 0.0039 -0.1106 18 FE 3d0 0.3039 -0.0125 0.2472 -0.0176 0.0001 -0.0067 -0.0302 0.0011 0.0015 -0.1335 19 FE 3d0 0.0238 -0.0007 0.0202 0.0965 0.0121 -0.3604 0.3561 -0.0195 -0.0212 1.4565 20 FE 3d1+ 0.4393 1.0741 -0.4847 -0.0011 0.0094 0.0009 -0.0032 -0.0407 0.0901 0.0040 21 FE 3d1+ 0.1257 0.2957 -0.1393 0.0011 -0.0326 -0.0020 0.0030 0.0481 0.0256 0.0034 22 FE 3d1+ -0.0109 -0.1000 0.0080 0.0038 0.2564 0.0086 0.0050 0.1899 -0.1228 -0.0389 23 FE 3d2+ 0.6488 -0.6704 -0.8383 0.0006 0.0243 0.0006 0.0015 0.0608 0.0440 0.0042 24 FE 3d2+ 0.1867 -0.1868 -0.2428 -0.0005 0.0167 0.0013 -0.0019 -0.0360 0.0529 0.0047 25 FE 3d2+ 0.0009 0.1251 0.0050 0.0022 -0.0890 -0.0099 0.0240 0.9230 -0.4395 -0.0549 26 FE 4f0 -0.0018 -0.0001 -0.0013 -0.0008 0.0000 0.0007 -0.0015 0.0006 0.0004 0.0041 27 FE 4f1+ -0.0002 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0003 0.0005 28 FE 4f2+ 0.0003 -0.0010 -0.0005 0.0001 0.0000 -0.0003 0.0000 -0.0011 -0.0027 -0.0008 29 FE 4f3+ -0.0001 0.0000 -0.0001 -0.0004 -0.0001 0.0010 -0.0006 -0.0004 -0.0004 0.0013 30 H1 1s 0.0099 -0.0375 0.0181 0.0147 -0.0027 -0.0218 0.0404 -0.0373 0.0456 -0.0034 31 H1 1s 0.0005 -0.0622 0.0059 -0.0617 -0.0756 0.0262 -0.1682 0.3745 -0.2603 -0.1141 32 H2 1s 0.0369 0.0354 0.0199 0.0312 0.0064 -0.0450 0.0868 0.0354 -0.0478 -0.0125 33 H2 1s 0.0135 0.0619 0.0055 -0.1241 0.0752 0.0625 -0.3594 -0.3445 0.2407 -0.2565 34 O1 1s 0.0038 -0.0633 0.0022 0.0393 -0.0362 -0.0404 0.0579 -0.0504 0.0349 -0.0307 35 O1 1s -0.0254 0.0995 -0.0089 -0.1256 0.1998 0.1317 -0.2232 0.0480 -0.0317 0.0566 36 O1 2px 0.0141 -0.0851 0.0240 -0.0244 0.0597 0.0233 -0.0251 0.1036 -0.1041 -0.0236 37 O1 2px 0.0218 -0.0951 0.0298 0.0062 0.1173 0.0539 0.0161 0.0645 -0.1434 -0.0051 38 O1 2px 0.0124 0.0019 0.0113 0.2444 0.4419 -0.0713 0.6636 -1.8508 1.3944 -0.1005 39 O23 1s 0.0109 0.0626 0.0096 0.0816 0.0418 -0.0789 0.1226 0.0454 -0.0321 -0.0559 40 O23 1s -0.0408 -0.0963 -0.0451 -0.2607 -0.2174 0.2455 -0.4585 -0.0281 0.0250 0.1038 41 O23 2px 0.0573 -0.0345 -0.1158 0.0269 0.1089 -0.0178 0.0287 -0.0582 -0.1222 0.0252 42 O23 2px 0.0483 -0.0312 -0.1210 -0.0034 0.0755 -0.0479 -0.0126 -0.0970 -0.1808 0.0038 43 O23 2px 0.0019 0.0981 -0.0243 -0.2521 0.7392 0.1345 -0.7495 -0.3285 0.9038 -0.0518 44 O23 2py -0.0932 -0.0746 0.0329 0.0457 0.0105 -0.0393 0.0550 0.1525 -0.0553 0.0291 45 O23 2py -0.1061 -0.0865 0.0203 -0.0060 0.1009 -0.0844 -0.0174 0.1368 -0.0738 -0.0176 46 O23 2py -0.0316 -0.0519 -0.0097 -0.4452 0.0589 0.1895 -1.3117 -1.8865 1.0756 0.1693 47 N1 1s -0.0024 -0.0205 0.0015 -0.0611 0.0229 -0.0313 -0.0722 0.0069 0.0106 -0.0281 48 N1 2px 0.0092 0.0602 -0.0121 0.0396 -0.1094 -0.0434 0.0820 -0.2025 -0.2619 -0.0829 49 N1 2px 0.0115 0.1204 0.0065 -0.0057 -0.0129 -0.2059 0.1205 -0.9710 -0.6195 -0.0937 50 N1 2py 0.0002 0.1063 -0.0010 0.0701 0.0451 -0.0674 0.1455 0.0927 0.2508 -0.0780 51 N1 2py 0.0233 0.1621 0.0050 -0.0047 0.1910 -0.3569 0.2451 0.4769 0.6101 0.0171 52 N1 2pz 0.0194 0.0870 0.0035 0.0868 0.0052 0.1646 0.1500 -0.1040 -0.1239 0.4062 53 N1 2pz -0.0041 0.1364 -0.0118 0.0541 0.0802 0.1645 0.1561 -0.3127 -0.3511 1.0435 54 N2 1s 0.0020 0.0205 -0.0019 -0.0306 -0.0204 -0.0167 -0.0358 -0.0027 -0.0132 -0.0159 55 N2 2px 0.0097 0.1221 -0.0031 -0.0411 -0.0198 0.0378 -0.0855 -0.0118 0.0757 0.0327 56 N2 2px 0.0043 0.2019 -0.0104 0.0039 0.1386 0.2117 -0.1447 -0.0546 0.2054 -0.0667 57 N2 2pz -0.0023 -0.0877 0.0107 0.0432 -0.0140 0.0790 0.0770 0.0952 0.1131 0.1926 58 N2 2pz -0.0132 -0.1359 -0.0022 0.0254 -0.0879 0.0677 0.0854 0.2962 0.3188 0.4882 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0092 0.0043 0.0532 0.0551 0.1260 0.1458 0.1832 0.2097 0.2200 0.2876 1 FE 1s 0.0004 -0.0078 -0.0089 0.1770 0.0011 -0.0114 0.0189 -0.0002 -0.0027 0.0013 2 FE 1s 0.0009 0.0155 -0.0172 0.3499 0.0053 -0.0720 0.0294 0.0005 -0.0054 0.0031 3 FE 1s 0.0009 -0.1476 -0.0323 0.6146 -0.0104 0.1909 0.0974 -0.0044 -0.0093 0.0015 4 FE 1s -0.0892 3.4130 0.2772 -4.2688 0.3679 -6.1380 1.4230 0.1299 -0.0125 0.0228 5 FE 1s -0.0057 -2.1006 -0.1834 3.3245 -0.1156 1.9848 -0.9348 -0.0399 0.0227 -0.0078 6 FE 1s 0.0210 0.1217 0.0256 -0.6137 -0.0224 0.2859 0.2519 -0.0036 -0.0045 -0.0016 7 FE 2px -0.0097 0.0002 -0.0031 -0.0001 -0.0276 -0.0013 -0.0004 0.0078 0.0007 0.0171 8 FE 2px -0.0712 0.0013 -0.0231 -0.0010 -0.2027 -0.0097 -0.0028 0.0572 0.0051 0.1264 9 FE 2px -0.0251 -0.0004 0.0109 0.0005 -0.1554 -0.0105 -0.0011 0.0532 0.0531 0.0822 10 FE 2px 0.5737 0.0048 0.0364 -0.0067 2.4485 0.1597 0.0149 -0.8024 -1.1251 0.1203 11 FE 2px -2.1097 -0.0069 -1.4515 -0.0543 0.0299 -0.0265 0.0113 0.0362 0.8253 -1.5193 12 FE 2pz -0.0009 0.0145 0.0000 0.0052 -0.0020 0.0297 0.0020 -0.0003 0.0007 -0.0001 13 FE 2pz -0.0064 0.1060 -0.0001 0.0377 -0.0146 0.2178 0.0148 -0.0019 0.0053 -0.0005 14 FE 2pz -0.0017 0.0026 -0.0018 0.0406 -0.0081 0.1488 -0.0318 -0.0020 0.0049 -0.0022 15 FE 2pz 0.0805 -1.0930 0.0217 -0.9956 0.0388 -0.5298 -0.8200 -0.0152 -0.0344 0.0049 16 FE 2pz -0.2150 1.2604 0.0221 0.4427 0.0480 -0.6003 -0.0092 0.0136 0.0015 0.0008 17 FE 3d0 -0.0084 -0.1070 -0.0016 0.0542 0.0048 -0.1034 0.1456 0.0022 -0.0047 0.0008 18 FE 3d0 -0.0099 0.0016 0.0074 -0.0896 0.0062 -0.1181 0.2302 0.0054 -0.0084 -0.0004 19 FE 3d0 0.1193 -0.1691 -0.0855 1.1055 -0.0446 1.2631 -4.3730 -0.0606 0.1127 0.0007 20 FE 3d1+ -0.0364 0.0009 -0.0157 0.0033 -0.0686 -0.0075 0.0021 -0.0646 0.0850 -0.0845 21 FE 3d1+ -0.0328 0.0011 -0.0258 -0.0101 0.0990 0.0036 0.0011 -0.1312 0.0527 -0.0607 22 FE 3d1+ 0.6482 -0.0187 0.9308 0.0418 0.0909 0.0444 -0.0139 2.0850 0.3361 1.3790 23 FE 3d2+ -0.0448 0.0004 -0.0364 -0.0033 0.0395 0.0001 0.0025 -0.1557 0.0312 0.0763 24 FE 3d2+ -0.0527 0.0025 -0.0655 0.0008 -0.0657 -0.0041 -0.0005 -0.1537 -0.0592 0.0472 25 FE 3d2+ 0.8994 -0.0197 0.9671 0.0497 0.1897 0.0528 -0.0400 3.2025 -0.4309 -2.0634 26 FE 4f0 -0.0003 -0.0015 0.0000 0.0037 0.0010 -0.0014 -0.0010 0.0000 0.0000 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0034 -0.0006 -0.0015 0.0000 0.0004 0.0009 0.0056 0.0021 28 FE 4f2+ 0.0021 -0.0005 -0.0012 -0.0001 0.0024 -0.0001 -0.0005 -0.0026 -0.0039 -0.0054 29 FE 4f3+ 0.0007 0.0020 -0.0001 0.0009 -0.0001 -0.0062 0.0021 -0.0007 0.0001 0.0004 30 H1 1s -0.0080 0.0713 0.0429 -0.0581 0.0101 0.0751 -0.0357 -0.0138 0.1764 -0.0237 31 H1 1s -0.1855 0.1898 0.0848 -0.4388 0.1765 0.8184 -0.1409 0.1082 2.3472 -0.7484 32 H2 1s 0.0071 0.1461 -0.0329 -0.1242 -0.0222 0.1571 -0.0821 0.0087 -0.1739 0.0211 33 H2 1s 0.1531 0.4475 -0.0243 -0.9109 -0.3141 1.6907 -0.3928 -0.1743 -2.3569 0.7260 34 O1 1s 0.0412 0.0207 0.0356 -0.0695 0.0452 0.0723 0.0265 -0.0232 0.0382 -0.0770 35 O1 1s -0.0911 -0.0514 -0.1169 0.2661 -0.5205 -0.6514 -0.0863 0.0909 -0.3502 1.1387 36 O1 2px 0.0105 -0.0831 -0.0675 -0.0711 0.0233 0.0237 0.0208 -0.0545 -0.2179 0.0454 37 O1 2px 0.0467 -0.1763 -0.1678 -0.0269 0.0984 0.0277 -0.0509 -0.2118 -0.7145 0.0126 38 O1 2px 0.7647 0.8819 0.7535 0.4485 -0.3004 -1.2810 -0.3590 -0.4931 -2.0450 2.1352 39 O23 1s -0.0490 0.0412 -0.0236 -0.1460 -0.0608 0.1409 0.0499 0.0210 -0.0343 0.0755 40 O23 1s 0.1073 -0.1123 0.0758 0.5605 0.6372 -1.2303 -0.1387 -0.0631 0.3272 -1.1154 41 O23 2px -0.1293 0.0832 -0.1552 0.0604 -0.0167 -0.0185 -0.0277 0.2133 -0.1029 0.0803 42 O23 2px -0.2032 0.1812 -0.3224 0.0035 0.0590 0.0000 0.0333 0.5448 -0.2913 0.0531 43 O23 2px 2.4584 -0.8411 2.9918 -0.2987 -1.1674 1.2889 0.2758 1.3964 -1.7334 1.1205 44 O23 2py 0.0935 0.1423 0.0003 0.1179 0.0469 -0.0348 -0.0401 -0.1909 -0.2039 0.0082 45 O23 2py 0.1708 0.3128 -0.0068 0.0325 0.0915 -0.0185 0.0714 -0.5673 -0.6888 -0.0148 46 O23 2py -0.5388 -1.4152 -0.8318 -0.7940 0.0329 2.2615 0.5644 -1.4589 -1.4146 1.7846 47 N1 1s -0.0201 0.1037 -0.0290 0.0747 -0.0648 0.0322 0.0354 0.0078 -0.0059 -0.0727 48 N1 2px 0.3572 -0.0838 -0.1497 -0.1251 -0.1589 -0.0536 -0.0700 -0.1415 0.1050 0.0310 49 N1 2px 1.0062 -0.2268 -0.7778 -0.4542 -0.5902 -0.4072 -0.9588 -1.8784 0.6424 1.0153 50 N1 2py 0.0213 -0.1408 -0.0473 -0.2071 0.1234 -0.0615 -0.1278 0.1006 -0.0718 -0.1000 51 N1 2py 0.3318 -0.4010 0.1730 -0.7132 1.2821 -0.4874 -1.7194 1.3338 -0.3044 -0.0457 52 N1 2pz -0.0628 -0.0137 0.2362 -0.2046 -0.0315 -0.0058 0.2849 -0.0539 -0.1047 -0.1421 53 N1 2pz -0.2183 -0.1868 0.9279 -1.2875 0.4378 -0.6362 2.4232 -0.7063 -0.3916 0.0903 54 N2 1s 0.0164 0.0506 0.0256 0.0388 0.0617 0.0226 0.0191 -0.0075 0.0069 0.0735 55 N2 2px 0.2056 0.0845 -0.1320 0.1106 0.0191 0.0416 0.0740 0.0172 -0.0145 -0.0673 56 N2 2px 0.7797 0.2324 -0.2896 0.3909 0.7285 0.3959 0.9977 0.2349 0.0218 0.4623 57 N2 2pz 0.1046 -0.0037 -0.2267 -0.1193 0.0254 0.0004 0.1454 0.0584 0.0999 0.1391 58 N2 2pz 0.3148 -0.0810 -0.8422 -0.7033 -0.4159 -0.3512 1.2090 0.7565 0.3092 -0.0903 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3390 0.6505 0.7796 0.8349 0.9068 1.1450 1.1944 1.2347 1.2771 1 FE 1s 0.1184 0.0448 0.0006 0.0017 0.0001 -0.0007 -0.0133 -0.0003 -0.0012 2 FE 1s 0.2270 0.1865 0.0052 0.0706 0.0030 -0.0053 -0.0317 -0.0013 -0.0064 3 FE 1s 0.4874 -0.2372 -0.0129 -0.2749 -0.0106 0.0101 -0.0567 0.0020 0.0108 4 FE 1s -3.6579 2.3082 0.0545 0.0198 -0.0104 0.0110 1.8850 -0.0283 -0.0290 5 FE 1s -0.2182 -0.4399 -0.0120 -0.0249 -0.0006 0.0222 0.4509 0.0066 0.0426 6 FE 1s 0.3138 -0.2128 -0.0032 -0.0011 0.0007 -0.0066 -0.2442 -0.0009 -0.0118 7 FE 2px -0.0001 0.0006 -0.0267 0.0009 -0.0141 -0.0122 -0.0001 -0.0148 0.0033 8 FE 2px -0.0009 0.0049 -0.2012 0.0069 -0.1068 -0.0936 -0.0008 -0.1139 0.0259 9 FE 2px 0.0031 -0.0043 0.1224 -0.0040 0.0512 0.0966 0.0001 0.0856 -0.0078 10 FE 2px -0.0284 0.0073 -0.0749 -0.0008 0.0872 -0.8471 -0.0007 0.0235 0.3769 11 FE 2px 0.0097 -0.0084 0.6081 -0.0368 0.6359 0.4561 0.0163 0.3095 -0.7226 12 FE 2pz -0.0186 0.0384 0.0006 -0.0022 -0.0003 -0.0003 -0.0056 0.0000 0.0000 13 FE 2pz -0.1371 0.2880 0.0042 -0.0170 -0.0022 -0.0021 -0.0436 -0.0003 -0.0003 14 FE 2pz -0.1804 -0.1405 0.0008 0.1228 0.0065 0.0017 0.0445 0.0007 -0.0010 15 FE 2pz 2.6410 -0.0582 -0.0113 -0.0980 -0.0010 -0.0154 -0.9304 0.0070 -0.0017 16 FE 2pz -0.3302 -0.5131 -0.0142 -0.7503 -0.0322 0.0024 0.1071 0.0153 0.0445 17 FE 3d0 0.0338 -0.2264 0.0053 0.8465 0.0388 0.0023 0.1062 -0.0011 0.0059 18 FE 3d0 0.1454 0.3595 -0.0125 -1.5596 -0.0693 -0.0024 -0.1272 0.0005 -0.0105 19 FE 3d0 -1.8140 -0.6503 0.0230 2.0306 0.0870 -0.0096 -0.2316 0.0221 0.0392 20 FE 3d1+ 0.0049 -0.0043 0.3388 0.0169 -0.4554 -0.5365 0.0190 0.0404 -0.1814 21 FE 3d1+ -0.0083 0.0125 -1.0300 -0.0263 0.8230 1.2955 -0.0419 -0.0788 0.3763 22 FE 3d1+ 0.0210 -0.0207 1.0856 0.0228 -0.7512 -0.1933 0.0152 0.4899 -0.1938 23 FE 3d2+ -0.0014 -0.0019 0.0593 0.0261 -0.6202 0.5014 -0.0192 0.1100 0.1557 24 FE 3d2+ 0.0008 0.0025 0.1424 -0.0673 1.4311 -1.1810 0.0448 -0.2493 -0.3847 25 FE 3d2+ 0.0089 0.0033 -0.5593 0.1044 -2.0472 0.7149 -0.0350 0.7456 0.2554 26 FE 4f0 0.0063 -0.0042 0.0005 0.0108 0.0008 0.0005 -0.0012 0.0005 -0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0028 0.0030 0.0000 0.0000 -0.0067 28 FE 4f2+ 0.0002 0.0000 -0.0005 0.0000 -0.0035 -0.0075 0.0001 -0.0060 0.0021 29 FE 4f3+ 0.0042 0.0004 -0.0003 -0.0014 0.0001 0.0001 0.0000 -0.0006 0.0001 30 H1 1s 0.0329 0.0807 0.1696 -0.0924 0.0326 -0.4056 0.7484 0.0669 0.7781 31 H1 1s 1.4880 -0.3345 -0.1550 0.1035 0.2329 1.1237 -1.3328 -0.0399 -1.5920 32 H2 1s 0.0582 0.1688 -0.1691 -0.1754 -0.0510 0.4575 1.5547 -0.0877 -0.7234 33 H2 1s 2.8718 -0.6678 0.1354 0.2391 -0.2047 -1.2101 -2.8005 0.0804 1.5416 34 O1 1s -0.0270 -0.0143 0.0190 0.0140 -0.0008 -0.1734 0.0231 -0.0151 0.0286 35 O1 1s -0.0558 -0.0416 0.2460 -0.1255 0.0797 -0.0519 0.2088 -0.0168 0.3383 36 O1 2px -0.2479 0.0870 0.0871 -0.0353 -0.0661 -0.0249 -0.2391 0.0637 -0.3742 37 O1 2px -0.7369 0.0359 0.1234 0.1007 0.0156 -0.5061 0.2259 -0.1417 0.2636 38 O1 2px -1.4801 0.2666 0.0123 0.1417 -0.0661 -1.0374 0.7706 -0.1370 1.1186 39 O23 1s -0.0573 -0.0282 -0.0180 0.0288 0.0020 0.1739 0.0367 0.0142 -0.0317 40 O23 1s -0.1020 -0.0666 -0.2558 -0.2280 -0.0956 0.0727 0.4480 0.0127 -0.3168 41 O23 2px 0.2465 -0.0875 -0.2301 0.0324 0.2143 -0.0385 0.2663 0.0458 -0.1594 42 O23 2px 0.7202 -0.0362 0.3416 -0.1004 -0.1924 -0.1413 -0.2364 0.0256 0.1121 43 O23 2px 1.4452 -0.2625 -0.6070 -0.0584 -1.5069 -0.4778 -0.8304 0.0080 0.9136 44 O23 2py 0.4253 -0.1592 0.2278 0.0704 -0.1939 0.0157 0.4566 0.0382 -0.3303 45 O23 2py 1.2365 -0.0523 -0.0713 -0.1809 0.1170 -0.5110 -0.4042 -0.1711 0.2641 46 O23 2py 2.4931 -0.4630 0.3308 -0.2798 0.7841 -0.9712 -1.3805 -0.1466 0.7102 47 N1 1s -0.0288 0.1316 -0.1202 0.0457 -0.0499 -0.0186 -0.0027 -0.0136 0.0115 48 N1 2px -0.0869 -0.5768 0.0220 -0.1519 0.2301 0.0153 -0.0192 1.3059 -0.7867 49 N1 2px 0.0335 0.5226 -0.7887 0.3763 0.2610 0.0207 -0.1275 -1.2460 0.6840 50 N1 2py -0.1519 -1.0071 0.6763 -0.2623 0.1607 0.3791 -0.0777 -1.0474 -0.0042 51 N1 2py 0.0605 0.8903 -0.7180 0.7050 -0.7102 -0.0757 -0.2099 0.8658 0.2933 52 N1 2pz -0.0784 -0.5125 0.3828 -0.2568 0.2078 0.2684 0.2156 0.5642 0.5507 53 N1 2pz 0.7606 1.4873 -0.7931 -0.0369 -0.1880 -0.1428 -0.0094 -0.5382 -0.2246 54 N2 1s -0.0143 0.0629 0.1240 0.0173 0.0529 0.0191 -0.0011 0.0133 -0.0134 55 N2 2px 0.0877 0.5656 0.6262 0.1236 0.2735 0.3450 0.0285 -0.2374 -0.3480 56 N2 2px -0.0404 -0.4930 -1.0563 -0.3466 -0.5330 -0.0442 0.1071 0.1076 0.5671 57 N2 2pz -0.0373 -0.2479 -0.3976 -0.1083 -0.2256 -0.2625 0.1172 -0.5365 -0.4552 58 N2 2pz 0.3976 0.7254 0.8198 -0.0447 0.1840 0.1421 0.0057 0.4935 0.1019 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1173 -1.5408 -0.9144 -0.7970 -0.7473 -0.7157 -1.0274 -1.0032 -0.1554 -0.0710 1 FE 2py -0.1580 -0.0091 0.0129 -0.0119 -0.0039 -0.0001 -0.0006 0.0025 0.0056 -0.0048 2 FE 2py -1.0478 -0.0639 0.0924 -0.0848 -0.0279 -0.0006 -0.0042 0.0185 0.0406 -0.0347 3 FE 2py -0.5507 -0.0198 0.0315 -0.0681 -0.0457 -0.0039 -0.0053 -0.0116 -0.0185 -0.0266 4 FE 2py -0.0049 0.0473 -0.0742 0.1134 0.0543 0.0032 0.0189 0.0041 0.5383 1.0388 5 FE 2py -0.0002 -0.0025 -0.0062 0.2323 0.2010 0.0204 0.0180 0.0685 -1.8901 -1.4567 6 FE 3d2- -0.0010 -0.0203 0.0434 0.0857 -0.0375 -0.0089 -1.2146 -0.3677 -0.0226 0.0548 7 FE 3d2- -0.0005 -0.0176 0.0187 0.0838 -0.0146 -0.0054 -0.3246 -0.0927 -0.0162 -0.0380 8 FE 3d2- 0.0012 -0.0078 0.0450 0.1808 0.1363 0.0127 0.0400 0.1076 0.0872 0.9311 9 FE 3d1- -0.0012 -0.0322 0.1214 0.0530 0.0773 0.0098 0.3484 -1.2260 0.0084 0.0419 10 FE 3d1- -0.0005 -0.0309 0.0646 0.0704 0.0877 0.0105 0.0952 -0.3130 -0.0334 -0.0472 11 FE 3d1- -0.0016 0.0008 0.0285 0.1505 0.1383 0.0145 0.0103 0.0937 0.2550 -0.1850 12 FE 4f3- 0.0019 0.0001 0.0000 0.0003 0.0009 -0.0034 0.0000 0.0002 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0024 -0.0012 0.0038 0.0005 -0.0009 -0.0008 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0011 -0.0035 0.0002 -0.0001 -0.0001 -0.0003 -0.0004 -0.0002 0.0012 15 H2 1s -0.0003 -0.1711 -0.3309 -0.0129 0.0700 0.0095 -0.0031 -0.0578 0.0080 -0.0690 16 H2 1s -0.0012 -0.0207 -0.1378 -0.1637 -0.0834 -0.0064 -0.0209 -0.0951 0.1303 0.6380 17 O1 2py -0.0007 0.0037 -0.0639 0.2471 -0.3292 -0.4193 0.0716 -0.0241 0.0506 0.0701 18 O1 2py -0.0016 0.0011 -0.0488 0.1920 -0.2846 -0.3546 0.0702 -0.0286 0.0080 0.0834 19 O1 2py -0.0002 0.0008 -0.0100 -0.1097 -0.1665 -0.1071 -0.0074 -0.0580 0.3553 -0.3502 20 O23 1s -0.0067 0.6256 -0.0938 -0.0481 0.0185 0.0042 -0.0280 -0.0983 0.0675 -0.0884 21 O23 1s 0.0104 -0.7360 0.1685 -0.0264 -0.1721 -0.0239 0.0550 0.1476 -0.3592 0.0774 22 O23 2px 0.0039 0.0233 0.4037 -0.2266 0.3574 -0.5625 -0.0522 0.0868 0.0096 -0.1560 23 O23 2px 0.0033 0.0022 0.3331 -0.2068 0.2855 -0.4768 -0.0487 0.0977 0.0977 -0.1388 24 O23 2px 0.0001 0.0105 0.0630 -0.0106 0.0925 -0.1361 0.0051 0.0476 0.0628 1.9594 25 O23 2py 0.0054 0.0471 0.5635 0.1859 -0.3511 0.3043 0.0524 0.1020 0.1197 -0.1277 26 O23 2py 0.0019 0.0058 0.4722 0.0966 -0.3372 0.2531 0.0556 0.1122 0.1873 -0.0697 27 O23 2py 0.0000 0.0192 0.0884 -0.2179 -0.2472 0.0594 -0.0061 -0.0333 0.8073 2.6579 28 N1 1s -0.0028 -0.0015 0.0107 0.1548 0.1175 0.0112 0.0045 0.0318 0.0370 -0.0061 29 N1 2px 0.0019 0.0005 -0.0252 -0.3948 -0.2984 -0.0331 -0.0247 -0.0935 0.0424 -0.0898 30 N1 2px 0.0014 0.0043 -0.0324 -0.4139 -0.2995 -0.0250 -0.0307 -0.1440 0.1768 -0.4668 31 N1 2py 0.0031 0.0020 -0.0442 -0.6756 -0.5070 -0.0451 -0.0305 -0.1640 -0.0622 0.0846 32 N1 2py 0.0047 -0.0092 -0.0389 -0.8329 -0.6199 -0.0598 -0.0623 -0.2719 0.1834 0.4006 33 N1 2pz 0.0027 0.0007 -0.0334 -0.5685 -0.4132 -0.0383 -0.0227 -0.1366 0.0193 0.1654 34 N1 2pz 0.0032 -0.0009 -0.0402 -0.6029 -0.4805 -0.0469 -0.0477 -0.2076 0.1472 0.5124 35 N2 2py -0.0001 0.0006 -0.0003 0.0035 0.0059 -0.0020 0.0062 -0.0010 -0.0657 0.1166 36 N2 2py 0.0013 -0.0084 0.0087 -0.0584 -0.0517 -0.0038 -0.0047 -0.0114 -0.0555 0.5928 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0417 -0.0096 -0.0017 0.0525 0.0727 0.1249 0.2105 0.2164 0.2858 0.7779 1 FE 2py -0.0019 -0.0099 -0.0013 -0.0034 0.0001 0.0277 0.0079 -0.0007 0.0172 0.0271 2 FE 2py -0.0140 -0.0722 -0.0093 -0.0250 0.0009 0.2031 0.0577 -0.0049 0.1269 0.2041 3 FE 2py -0.0153 -0.0261 -0.0039 0.0099 -0.0004 0.1540 0.0526 -0.0527 0.0818 -0.1246 4 FE 2py -0.1056 0.5832 0.0744 0.0471 0.0006 -2.4471 -0.8078 1.1291 0.1154 0.0756 5 FE 2py 0.7257 -2.0652 -0.2277 -1.4677 0.0521 -0.0486 0.0513 -0.8401 -1.5200 -0.6146 6 FE 3d2- 0.0429 0.0427 0.0057 0.0339 -0.0007 0.0377 0.1474 0.0302 -0.0722 0.0521 7 FE 3d2- 0.0487 0.0522 0.0073 0.0661 -0.0024 -0.0638 0.1518 -0.0605 -0.0464 0.1530 8 FE 3d2- -0.3899 -0.9029 -0.1171 -0.9919 0.0380 0.1756 -3.2041 -0.4265 2.0544 -0.5772 9 FE 3d1- -0.0820 -0.0358 -0.0055 -0.0153 0.0003 0.0652 -0.0604 -0.0809 -0.0795 -0.3267 10 FE 3d1- -0.0249 -0.0318 -0.0040 -0.0245 0.0003 -0.1013 -0.1292 -0.0516 -0.0615 1.0225 11 FE 3d1- 0.1054 0.6402 0.0774 0.9439 -0.0366 -0.0825 2.0791 -0.3216 1.3879 -1.0785 12 FE 4f3- -0.0006 0.0000 0.0021 -0.0003 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0019 -0.0003 0.0004 -0.0008 0.0024 0.0025 -0.0041 0.0058 -0.0006 14 FE 4f1- 0.0001 -0.0023 -0.0003 0.0015 0.0000 0.0019 0.0001 -0.0062 0.0018 -0.0039 15 H2 1s 0.0789 0.0165 0.0032 -0.0695 0.0032 0.0248 0.0206 0.3068 0.0382 0.2965 16 H2 1s -0.3988 0.2972 0.0311 -0.1311 0.0124 0.3907 -0.2409 4.0735 1.2606 -0.2531 17 O1 2py 0.0497 -0.0798 -0.0757 -0.0768 0.0699 0.0198 0.1612 -0.0067 0.0376 0.1758 18 O1 2py 0.0760 -0.1286 -0.1593 -0.1560 0.2120 -0.0056 0.4413 -0.0525 0.0332 -0.1841 19 O1 2py -0.1746 1.2723 0.8096 1.7091 -1.3784 0.6184 1.1087 0.4659 0.0481 0.4040 20 O23 1s 0.0567 -0.0747 -0.0086 -0.0564 0.0022 0.0881 0.0398 0.0646 0.1350 0.0334 21 O23 1s -0.0497 0.1685 0.0238 0.1909 -0.0093 -0.9645 -0.1346 -0.6006 -1.9512 0.4323 22 O23 2px 0.0453 0.1035 -0.1047 0.0115 0.1155 -0.0411 -0.1905 0.1971 0.0053 -0.2309 23 O23 2px 0.0608 0.2000 -0.2281 0.0073 0.3538 -0.0840 -0.5652 0.6684 -0.0215 0.0643 24 O23 2px -0.9833 -0.6783 1.0636 -0.9571 -2.2318 -0.1847 -1.4264 1.4030 1.7899 -0.3572 25 O23 2py 0.1765 -0.0292 0.0665 -0.1488 -0.0604 -0.0289 -0.0045 0.3280 0.0854 -0.0402 26 O23 2py 0.2544 -0.0110 0.1485 -0.3411 -0.1887 -0.1529 -0.1044 1.0546 0.0280 -0.2688 27 O23 2py -2.0575 1.8372 -0.4815 2.0453 1.2400 0.8934 -0.2412 3.3513 3.1991 0.2013 28 N1 1s -0.0222 -0.0310 -0.0041 -0.0471 0.0018 0.1084 0.0138 0.0103 -0.1270 0.2134 29 N1 2px -0.2546 -0.0177 0.3508 -0.0406 0.3106 -0.1199 0.1004 0.0748 -0.0970 -0.6947 30 N1 2px -0.6426 0.2009 1.0521 0.2187 1.2771 -1.2326 1.3410 0.3308 -0.0443 0.7502 31 N1 2py -0.0178 0.4170 -0.1546 -0.2241 -0.1704 0.0243 -0.0254 -0.0180 -0.0799 -0.8369 32 N1 2py -0.0714 1.4537 -0.4186 -0.6381 -0.7224 -0.8028 -0.3259 -0.2506 0.9590 1.6665 33 N1 2pz 0.2168 -0.1581 -0.0183 0.3936 -0.0126 0.0493 -0.0982 0.1758 -0.2437 -0.6843 34 N1 2pz 0.6158 -0.4963 -0.0583 1.4941 -0.0516 -0.7250 -1.2831 0.5859 0.1521 1.4079 35 N2 2py 0.2006 0.1506 0.2242 -0.0540 0.1826 0.1166 -0.1006 -0.0746 0.0444 0.1812 36 N2 2py 0.4875 0.3424 0.6380 -0.4166 0.7690 0.6694 -1.3288 -0.4166 0.5199 0.1867 Orbital 21 22 23 24 25 26 Energy 0.9078 1.1450 1.2360 1.2641 1.2738 1.2934 1 FE 2py 0.0140 -0.0120 -0.0150 -0.0004 0.0045 -0.0004 2 FE 2py 0.1061 -0.0921 -0.1152 -0.0027 0.0348 -0.0034 3 FE 2py -0.0521 0.0955 0.0884 0.0056 -0.0156 0.0007 4 FE 2py -0.0794 -0.8487 0.0242 -0.0146 0.3889 -0.0117 5 FE 2py -0.6335 0.4605 0.2810 0.0088 -0.7323 0.0305 6 FE 3d2- -0.6051 -0.4951 -0.1102 0.0060 -0.1602 0.0043 7 FE 3d2- 1.4256 1.1856 0.2567 -0.0130 0.3984 -0.0125 8 FE 3d2- -2.0366 -0.7199 -0.7404 -0.0518 -0.2555 0.0386 9 FE 3d1- 0.4531 -0.5211 0.0356 -0.0141 -0.1876 0.0199 10 FE 3d1- -0.8472 1.2847 -0.0666 0.0421 0.3914 -0.0483 11 FE 3d1- 0.7631 -0.1876 0.4853 0.0182 -0.2172 0.0194 12 FE 4f3- 0.0000 -0.0005 0.0006 -0.0187 0.0008 0.0008 13 FE 4f2- -0.0037 0.0075 0.0060 -0.0005 -0.0022 0.0011 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0001 -0.0069 0.0001 15 H2 1s 0.0632 0.7536 -0.1572 -0.0410 -1.3248 0.0865 16 H2 1s 0.3942 -2.0315 0.1347 0.0514 2.7897 -0.1807 17 O1 2py -0.1625 -0.0244 0.0048 0.5123 -0.0087 -0.1431 18 O1 2py 0.1250 0.0765 0.0730 -0.6695 0.0077 0.1689 19 O1 2py 0.9784 0.0426 0.0321 0.5723 0.2493 0.0682 20 O23 1s -0.0050 0.3054 0.0245 0.0109 -0.0485 -0.0041 21 O23 1s 0.1467 0.1124 0.0108 -0.0115 -0.5820 0.0304 22 O23 2px 0.2039 0.0110 0.0265 1.0010 -0.3837 -0.2954 23 O23 2px -0.1220 -0.5114 -0.1607 -1.3675 0.3197 0.3842 24 O23 2px -0.7787 -0.9567 -0.1618 1.0375 0.7267 0.0999 25 O23 2py 0.0169 -0.0378 0.0980 -0.5892 -0.5554 0.2216 26 O23 2py 0.0543 -0.7219 -0.1926 0.7650 0.4046 -0.2501 27 O23 2py 0.5951 -1.5820 -0.1226 -0.5785 1.8247 -0.1894 28 N1 1s 0.0880 -0.0330 -0.0217 0.0025 0.0223 -0.0028 29 N1 2px -0.1664 0.3846 -1.0869 0.3781 0.1138 1.3057 30 N1 2px 0.7290 -0.0685 0.9035 -0.3743 0.2182 -1.0750 31 N1 2py -0.4312 0.4619 0.0848 -0.2689 -0.7367 -0.7676 32 N1 2py 0.5922 -0.0533 -0.2237 0.2897 0.9965 0.5837 33 N1 2pz -0.3781 0.4541 0.9988 0.0372 0.7827 0.0319 34 N1 2pz 0.3111 -0.2446 -0.9128 -0.0447 -0.1862 -0.0422 35 N2 2py -0.0708 -0.0985 0.8997 0.2499 -0.3889 0.7994 36 N2 2py -0.3371 0.0289 -0.8214 -0.2747 0.2508 -0.6188 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6859 -3.1217 -3.1132 -0.8779 -0.7858 -0.7789 -0.7527 -0.7700 -1.0493 -0.9406 1 FE 1s -0.6131 -0.0007 -0.0005 -0.0962 0.0000 0.0026 -0.0176 -0.0004 0.0009 0.0066 2 FE 1s -1.0872 0.0005 -0.0001 -0.2025 0.0002 0.0056 -0.0390 -0.0010 0.0015 0.0105 3 FE 1s -0.7210 -0.0073 -0.0034 -0.1915 0.0003 0.0054 -0.0392 -0.0005 0.0033 0.0338 4 FE 1s -0.0270 0.0196 0.0084 0.1371 -0.0730 -0.0116 0.5277 0.0043 -0.0167 -0.1773 5 FE 1s 0.0261 0.0168 0.0075 0.2307 0.1785 0.0131 -1.1914 -0.0033 0.0088 0.0941 6 FE 1s 0.0003 0.0049 0.0020 -0.0996 -0.0140 0.0013 0.0748 0.0001 -0.0009 -0.0104 7 FE 2px 0.0000 0.0570 -0.1473 0.0003 -0.0177 -0.0082 -0.0027 0.0025 -0.0003 0.0000 8 FE 2px 0.0003 0.3784 -0.9770 0.0023 -0.1266 -0.0587 -0.0191 0.0185 -0.0025 0.0003 9 FE 2px 0.0002 0.1993 -0.5149 -0.0001 -0.0486 -0.0582 -0.0081 -0.0085 -0.0034 0.0003 10 FE 2px 0.0002 0.0009 -0.0009 -0.0077 0.1986 -0.0640 0.0277 -0.1004 0.0016 -0.0005 11 FE 2px -0.0002 -0.0005 0.0012 0.0091 0.0875 0.4270 0.0196 0.1073 0.0151 -0.0011 12 FE 2pz 0.0000 0.1472 0.0570 -0.0048 -0.0022 -0.0001 0.0140 0.0000 0.0001 0.0008 13 FE 2pz 0.0000 0.9764 0.3781 -0.0338 -0.0157 -0.0008 0.1004 0.0000 0.0004 0.0054 14 FE 2pz -0.0006 0.5178 0.2006 -0.0654 -0.0156 0.0002 0.0947 0.0001 -0.0007 -0.0068 15 FE 2pz 0.0052 -0.0181 -0.0081 0.3747 0.1040 0.0008 -0.6407 -0.0023 0.0144 0.1568 16 FE 2pz -0.0057 -0.0089 -0.0038 0.2297 0.0107 -0.0054 -0.0239 0.0004 0.0007 0.0094 17 FE 3d0 -0.0013 -0.0003 -0.0001 -0.0350 0.0132 0.0014 -0.0926 0.0076 -0.1152 -1.2506 18 FE 3d0 -0.0016 0.0051 0.0021 -0.0272 0.0031 0.0006 -0.0246 0.0022 -0.0368 -0.4056 19 FE 3d0 -0.0040 0.0121 0.0050 -0.3200 -0.0816 0.0001 0.4963 0.0011 -0.0073 -0.0822 20 FE 3d1+ -0.0001 0.0007 -0.0019 0.0057 -0.0832 0.1176 -0.0100 -0.9447 -0.8210 0.0696 21 FE 3d1+ -0.0001 0.0007 -0.0019 0.0047 -0.0379 0.1253 -0.0033 -0.2745 -0.2608 0.0224 22 FE 3d1+ -0.0003 0.0006 -0.0025 0.0112 0.0044 0.4374 0.0079 0.2159 0.0278 -0.0014 23 FE 3d2+ 0.0000 -0.0002 0.0006 -0.0059 0.1042 -0.0929 0.0124 0.8325 -0.9243 0.0898 24 FE 3d2+ -0.0006 0.0000 0.0002 -0.0054 0.0510 -0.0917 0.0053 0.2326 -0.2846 0.0283 25 FE 3d2+ 0.0002 -0.0007 0.0020 -0.0017 0.0602 0.0260 0.0091 -0.0263 0.0071 -0.0005 26 FE 4f0 0.0003 0.0004 0.0002 0.0013 -0.0004 0.0011 0.0036 0.0002 0.0000 -0.0005 27 FE 4f1+ 0.0000 0.0004 -0.0009 -0.0005 -0.0009 0.0004 0.0003 0.0005 0.0000 0.0000 28 FE 4f2+ 0.0000 0.0002 0.0005 0.0008 -0.0028 -0.0005 -0.0010 0.0006 -0.0002 0.0001 29 FE 4f3+ 0.0001 -0.0002 -0.0005 0.0011 -0.0004 -0.0001 0.0032 0.0000 -0.0001 -0.0007 30 O1 2pz -0.0003 -0.0006 -0.0041 0.1565 0.4158 -0.1054 0.3339 -0.1084 0.0154 -0.0519 31 O1 2pz 0.0005 -0.0005 -0.0041 0.1286 0.3479 -0.0497 0.2738 -0.1080 0.0150 -0.0457 32 O1 2pz -0.0015 0.0028 0.0003 -0.1848 -0.0339 -0.2115 0.3500 -0.0810 -0.0155 -0.0423 33 O23 2pz -0.0015 -0.0054 0.0021 0.3605 -0.5178 0.0768 0.4768 0.1098 -0.0298 -0.0974 34 O23 2pz 0.0001 -0.0045 0.0021 0.2935 -0.4314 0.0262 0.3866 0.1089 -0.0277 -0.0850 35 O23 2pz -0.0033 0.0047 0.0027 -0.3516 -0.1333 0.2076 0.6996 0.0825 0.0039 -0.0864 36 N1 1s -0.0022 0.0029 -0.0004 0.1179 0.0356 0.1111 -0.0941 0.0216 0.0031 0.0077 37 N1 2px 0.0000 -0.0019 0.0001 -0.2874 -0.0777 -0.2692 0.2350 -0.0634 -0.0194 -0.0143 38 N1 2px 0.0008 -0.0016 0.0014 -0.2806 -0.1682 -0.5069 0.2393 -0.1624 -0.0196 -0.0252 39 N1 2py 0.0001 -0.0034 0.0006 -0.4969 -0.1632 -0.4796 0.4024 -0.1070 -0.0051 -0.0274 40 N1 2py 0.0012 -0.0025 0.0016 -0.4789 -0.1353 -0.4483 0.4437 -0.1449 -0.0220 -0.0440 41 N1 2pz 0.0000 -0.0026 0.0005 -0.4039 -0.1298 -0.3935 0.3120 -0.0870 -0.0177 -0.0358 42 N1 2pz 0.0020 -0.0053 -0.0001 -0.4377 -0.1412 -0.4789 0.3978 -0.1603 -0.0212 -0.0254 43 N2 1s -0.0010 0.0007 0.0018 0.0551 -0.0091 -0.1132 -0.0539 -0.0217 -0.0020 0.0041 44 N2 2px 0.0004 0.0009 0.0024 0.2682 -0.0489 -0.5602 -0.2675 -0.1250 -0.0097 0.0166 45 N2 2px -0.0001 -0.0001 0.0033 0.2560 -0.0618 -0.6508 -0.2924 -0.2079 -0.0216 0.0276 46 N2 2pz -0.0003 -0.0005 -0.0017 -0.1885 0.0406 0.4009 0.1816 0.0874 0.0126 -0.0196 47 N2 2pz 0.0006 -0.0017 -0.0028 -0.2023 0.0319 0.4856 0.2261 0.1610 0.0175 -0.0144 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1796 -0.1375 -0.1045 -0.0348 -0.0266 -0.0019 -0.0002 0.0680 0.0838 0.1356 1 FE 1s -0.0150 -0.0001 -0.0099 0.0006 -0.0059 0.0302 -0.0110 0.1703 -0.0008 0.0029 2 FE 1s -0.0301 -0.0002 -0.0173 -0.0002 0.0018 0.0670 -0.0239 0.3259 -0.0016 0.0053 3 FE 1s -0.0488 -0.0004 -0.0441 0.0069 -0.0727 0.0805 -0.0314 0.6382 -0.0029 0.0117 4 FE 1s 0.4303 0.0061 0.5263 -0.0874 0.9732 0.5846 -0.1553 -4.5540 0.0260 -0.0791 5 FE 1s -6.6817 0.0418 -7.7476 -0.6756 5.7047 -12.5512 4.4146 1.5941 -0.3515 0.0313 6 FE 1s 0.9025 -0.0161 -8.2279 -0.3880 3.3104 -4.2857 1.5031 0.3307 -0.0296 -0.0082 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0008 -0.0027 0.0002 -0.0141 -0.0222 8 FE 2px -0.0003 -0.0184 -0.0001 -0.0066 -0.0002 -0.0058 -0.0201 0.0013 -0.1032 -0.1626 9 FE 2px -0.0001 -0.0128 0.0001 -0.0320 -0.0035 0.0096 0.0272 0.0000 -0.0990 -0.1015 10 FE 2px 0.0042 0.1925 -0.0010 0.6160 0.0639 -0.2148 -0.5888 -0.0063 2.3852 1.6646 11 FE 2px 0.0201 4.1356 -0.0154 2.3833 0.2559 -0.6555 -1.8898 0.0359 0.8788 -2.5134 12 FE 2pz -0.0050 0.0000 -0.0031 0.0001 -0.0004 0.0098 -0.0034 0.0122 -0.0003 0.0000 13 FE 2pz -0.0363 -0.0001 -0.0224 0.0005 -0.0026 0.0722 -0.0253 0.0896 -0.0019 -0.0003 14 FE 2pz 0.0229 -0.0002 0.0174 0.0009 -0.0113 -0.0772 0.0268 0.0338 -0.0021 -0.0003 15 FE 2pz -0.3383 0.0044 -0.2489 0.0056 0.0115 1.3245 -0.4693 -1.4674 0.0669 0.0212 16 FE 2pz 3.3013 -0.0118 5.0765 0.3745 -3.1311 7.5416 -2.6270 -0.5520 0.1044 0.0058 17 FE 3d0 -0.0369 -0.0001 -0.0410 0.0086 -0.0826 0.0643 -0.0239 -0.0197 -0.0005 -0.0005 18 FE 3d0 0.0016 0.0001 -0.0083 0.0037 -0.0464 -0.0146 0.0038 -0.0315 -0.0014 -0.0004 19 FE 3d0 0.5712 -0.0066 0.4862 0.0294 -0.3712 -2.1512 0.7521 0.9192 -0.0222 -0.0248 20 FE 3d1+ -0.0006 -0.0554 -0.0004 0.0569 0.0054 -0.0016 -0.0066 0.0041 -0.0071 -0.0905 21 FE 3d1+ 0.0006 -0.0050 0.0004 0.0461 0.0059 -0.0013 0.0006 -0.0086 -0.0002 0.0485 22 FE 3d1+ -0.0019 -0.6846 0.0029 -0.5185 -0.0608 0.0624 0.1917 -0.0042 0.0655 0.0642 23 FE 3d2+ 0.0001 0.0092 -0.0003 0.0949 0.0093 0.0059 0.0194 -0.0019 -0.0020 0.0656 24 FE 3d2+ -0.0002 -0.0199 0.0000 0.0336 0.0035 0.0030 0.0098 0.0048 -0.0026 0.0087 25 FE 3d2+ 0.0010 0.4670 -0.0035 0.2301 0.0241 -0.1148 -0.3438 0.0080 0.3045 -1.0714 26 FE 4f0 0.0001 0.0000 0.0008 0.0007 0.0029 -0.0008 -0.0001 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0013 -0.0026 -0.0005 -0.0003 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0010 0.0008 0.0018 -0.0003 0.0004 0.0017 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0008 0.0022 0.0002 0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0288 -0.0587 -0.0013 0.0372 0.0813 0.0280 -0.1026 0.0734 0.0534 -0.1190 31 O1 2pz -0.0433 -0.0731 -0.0077 0.0357 0.1288 0.0806 -0.1569 0.0700 0.1431 -0.2827 32 O1 2pz 0.4380 -0.5633 0.3855 -0.6587 -0.8385 -0.5832 1.2601 0.8373 -2.4471 1.1123 33 O23 2pz -0.0575 0.0600 -0.0030 -0.0602 0.1476 0.1444 0.0481 0.1459 -0.0531 0.1251 34 O23 2pz -0.0865 0.0748 -0.0160 -0.0715 0.2413 0.2844 0.0392 0.1356 -0.1413 0.2887 35 O23 2pz 0.8919 0.5408 0.7603 0.8828 -1.4653 -2.1895 -0.3602 1.7345 2.4849 -1.1243 36 N1 1s -0.0505 -0.0114 -0.0336 0.0034 0.0275 0.1029 -0.0483 0.0984 -0.0200 -0.0911 37 N1 2px 0.0060 0.1123 0.0087 -0.3555 -0.1338 0.0188 0.3017 -0.1379 0.3146 -0.0778 38 N1 2px 0.0019 0.0234 0.0086 -1.0473 -0.4527 0.0500 0.9446 -0.6472 1.5217 -0.0426 39 N1 2py 0.0094 -0.0940 0.0137 0.2620 -0.1315 -0.0990 0.1414 -0.2445 -0.1043 0.0308 40 N1 2py 0.0020 -0.2846 0.0092 0.8560 -0.4742 -0.3394 0.3863 -1.1463 -0.1873 0.5899 41 N1 2pz 0.1232 -0.0134 0.1848 -0.1956 0.3037 -0.3543 -0.0798 -0.0781 -0.0730 0.0949 42 N1 2pz 0.0140 -0.0930 0.1781 -0.5263 0.8753 -0.9214 -0.3577 -0.5795 -0.1681 1.0873 43 N2 1s -0.0250 0.0115 -0.0167 -0.0071 0.0124 0.0566 -0.0068 0.0480 0.0211 0.0929 44 N2 2px -0.0066 -0.0248 -0.0094 0.0219 0.0883 0.1510 0.1963 0.1414 0.0675 -0.0052 45 N2 2px -0.0041 -0.2354 -0.0097 0.1214 0.3211 0.4577 0.5615 0.6519 0.5877 0.5137 46 N2 2pz 0.0606 0.0134 0.0899 0.1470 0.1699 -0.0831 0.2369 -0.0356 0.0766 -0.0995 47 N2 2pz 0.0035 0.0953 0.0809 0.3882 0.4812 -0.1509 0.7324 -0.2655 0.1983 -1.0948 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1686 0.2081 0.2645 0.3351 0.3412 0.7406 0.7859 0.9701 1.1984 1.2159 1 FE 1s -0.0453 0.0451 0.0015 0.1495 -0.0267 0.0004 0.0106 -0.0019 -0.0165 0.1219 2 FE 1s -0.1043 0.0537 0.0025 0.2917 -0.0526 -0.0021 -0.0771 -0.0042 -0.0484 0.3305 3 FE 1s -0.0976 0.3216 0.0077 0.5930 -0.1044 0.0165 0.4894 -0.0059 -0.0170 0.2172 4 FE 1s -0.6022 -3.8966 -0.0674 -3.5678 0.6251 -0.1431 -3.6873 0.0379 0.2483 -2.2049 5 FE 1s -27.2712 29.4738 0.1280 -5.8793 1.2011 0.4338 9.9667 0.0748 0.7855 -5.0816 6 FE 1s -2.2288 1.3857 -0.0032 -1.0204 0.1904 -0.0098 -0.2580 -0.0007 -0.0398 0.3633 7 FE 2px -0.0001 0.0002 -0.0093 -0.0059 -0.0326 -0.0261 0.0010 0.0059 -0.0048 -0.0006 8 FE 2px -0.0004 0.0016 -0.0685 -0.0433 -0.2412 -0.1966 0.0074 0.0447 -0.0365 -0.0044 9 FE 2px 0.0015 0.0007 -0.0824 -0.0353 -0.2168 0.1108 -0.0020 -0.0076 0.0814 0.0100 10 FE 2px -0.0170 -0.0209 1.6375 0.7625 4.4586 -0.8256 0.0218 -0.4715 -0.4892 -0.0531 11 FE 2px -0.0123 -0.0086 0.8789 0.3277 1.8191 1.2108 -0.0558 0.0789 0.3800 0.0536 12 FE 2pz -0.0114 0.0121 -0.0002 -0.0244 0.0041 -0.0019 -0.0402 0.0003 0.0009 -0.0060 13 FE 2pz -0.0834 0.0892 -0.0016 -0.1799 0.0300 -0.0140 -0.3029 0.0019 0.0065 -0.0456 14 FE 2pz -0.1572 0.0326 -0.0018 -0.2850 0.0533 0.0055 0.0911 0.0019 0.0223 -0.1695 15 FE 2pz 4.8129 0.7607 0.0704 6.7697 -1.2151 0.0717 1.9193 -0.0576 -0.4838 3.7451 16 FE 2pz 7.4021 -6.6681 -0.0202 2.0177 -0.3974 -0.0234 -0.5531 -0.0149 -0.1071 0.5826 17 FE 3d0 0.0203 0.1162 -0.0012 -0.1983 0.0357 -0.0036 -0.1408 -0.0091 -0.0975 0.6973 18 FE 3d0 -0.0150 0.1544 0.0028 -0.0491 0.0089 0.0074 0.2808 0.0281 0.2703 -1.9497 19 FE 3d0 -2.4667 -8.2329 -0.0914 -2.1006 0.3560 -0.1659 -3.9597 -0.0091 -0.0915 0.4006 20 FE 3d1+ -0.0003 0.0024 -0.1256 0.0063 0.0080 0.2481 -0.0118 -0.3561 -0.7422 -0.1019 21 FE 3d1+ 0.0016 -0.0027 -0.0778 0.0085 0.0932 -0.8104 0.0379 0.7767 1.6706 0.2254 22 FE 3d1+ -0.0185 -0.0108 3.0889 -0.8370 -4.5950 1.6134 -0.0665 -1.3081 -0.5675 -0.0989 23 FE 3d2+ 0.0009 0.0008 -0.1481 0.0018 0.0177 -0.1459 0.0056 -0.7603 0.3250 0.0328 24 FE 3d2+ -0.0002 0.0018 -0.1790 0.0075 -0.0021 0.4863 -0.0193 1.6332 -0.7107 -0.0702 25 FE 3d2+ -0.0160 -0.0366 5.0028 0.0216 0.3472 0.0604 -0.0100 -2.0113 -0.1028 -0.0308 26 FE 4f0 -0.0036 -0.0040 0.0000 -0.0036 0.0000 0.0002 -0.0038 0.0002 0.0031 -0.0176 27 FE 4f1+ 0.0007 -0.0002 0.0014 -0.0012 -0.0063 0.0011 -0.0004 0.0019 0.0095 0.0015 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0015 0.0061 -0.0019 0.0004 -0.0005 -0.0050 -0.0005 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 -0.0006 -0.0003 0.0002 0.0003 -0.0011 0.0098 30 O1 2pz -0.0828 -0.0023 -0.0790 0.1173 -0.1811 -0.0616 0.0129 -0.0814 0.2116 -0.0987 31 O1 2pz -0.2020 -0.0289 -0.2143 0.2579 -0.5690 -0.0445 0.1893 0.0295 0.1969 0.3362 32 O1 2pz 1.9896 -4.2079 -2.2243 -0.3375 -0.2778 -0.6385 -2.2093 0.7454 -0.0526 0.5130 33 O23 2pz -0.1643 -0.0085 0.0835 0.3185 0.1054 0.0614 0.0168 0.0852 -0.1601 -0.2891 34 O23 2pz -0.3948 -0.0668 0.2190 0.7780 0.3814 0.0660 0.3666 -0.0435 -0.3149 0.6159 35 O23 2pz 3.8871 -8.4466 2.1314 -0.5577 0.3897 0.3448 -4.5027 -0.7632 -0.1836 0.9628 36 N1 1s 0.0387 -0.0395 0.0043 -0.0184 0.0829 -0.1333 -0.1495 0.0011 -0.0226 -0.0187 37 N1 2px -0.0164 -0.1293 -0.1313 -0.1108 0.1305 0.0597 0.5680 0.1644 0.1417 0.3057 38 N1 2px 0.0118 -1.2842 -2.2789 0.6097 0.2785 -1.1424 -1.0337 0.4235 0.1114 0.1761 39 N1 2py -0.0258 -0.2296 0.1371 -0.2237 0.0519 0.7582 0.9529 -0.2778 0.2477 0.4908 40 N1 2py 0.0199 -2.2809 2.3795 0.8229 -0.5625 -0.8153 -1.8438 -0.5901 -0.2395 0.2726 41 N1 2pz 0.2402 0.0140 -0.0938 -0.1412 0.1305 0.5235 0.5363 0.1372 0.3844 -0.6270 42 N1 2pz 2.3376 2.0051 -0.9483 0.6181 0.7457 -1.0672 -0.8668 0.1528 -0.1416 0.4635 43 N2 1s 0.0191 -0.0197 -0.0050 -0.0304 -0.0756 0.1228 -0.0830 -0.0002 0.0265 -0.0045 44 N2 2px 0.0161 0.1309 0.0593 0.1405 0.0378 0.6086 -0.5967 -0.1506 0.3854 -0.2149 45 N2 2px -0.0186 1.3010 0.9441 -0.5725 -0.0530 -1.1349 1.1322 -0.2898 -0.0619 -0.1924 46 N2 2pz 0.1188 0.0075 0.0927 -0.0989 -0.0866 -0.4848 0.3025 -0.1346 -0.2755 -0.3662 47 N2 2pz 1.1639 1.0001 0.9877 0.0872 -0.8725 1.0029 -0.5007 -0.1485 0.0742 0.2354 Orbital 31 32 33 Energy 1.2807 1.2928 1.2993 1 FE 1s -0.0097 -0.0668 -0.0125 2 FE 1s -0.0226 -0.1549 -0.0285 3 FE 1s -0.0357 -0.2491 -0.0499 4 FE 1s 0.1562 1.1071 0.2101 5 FE 1s 0.4642 3.1616 0.5457 6 FE 1s 0.1229 0.8152 0.1698 7 FE 2px -0.0028 0.0012 -0.0037 8 FE 2px -0.0213 0.0092 -0.0288 9 FE 2px 0.0313 -0.0153 0.0547 10 FE 2px -0.0380 0.0283 -0.2058 11 FE 2px -0.5892 0.1671 -0.3902 12 FE 2pz -0.0002 -0.0009 -0.0006 13 FE 2pz -0.0012 -0.0076 -0.0044 14 FE 2pz 0.0207 0.1414 0.0290 15 FE 2pz -0.2664 -1.8611 -0.3444 16 FE 2pz -0.2461 -1.6504 -0.3232 17 FE 3d0 -0.0546 -0.3813 -0.0680 18 FE 3d0 0.1533 1.0671 0.1904 19 FE 3d0 -0.2293 -1.5383 -0.3050 20 FE 3d1+ -0.1416 0.0292 0.0018 21 FE 3d1+ 0.4300 -0.0985 0.0932 22 FE 3d1+ -1.6589 0.1735 0.4654 23 FE 3d2+ -0.1395 0.0066 0.0723 24 FE 3d2+ 0.2936 0.0083 -0.2701 25 FE 3d2+ -1.9285 0.2157 0.3441 26 FE 4f0 0.0006 0.0085 0.0009 27 FE 4f1+ 0.0019 0.0007 -0.0029 28 FE 4f2+ 0.0008 -0.0006 -0.0010 29 FE 4f3+ 0.0001 -0.0060 -0.0009 30 O1 2pz -0.0592 0.2030 -0.0917 31 O1 2pz 0.1227 -0.5079 0.2132 32 O1 2pz 0.6177 -0.0378 -0.5859 33 O23 2pz 0.1348 0.3146 0.2047 34 O23 2pz -0.3114 -0.7827 -0.4865 35 O23 2pz -0.6424 -0.1408 0.5897 36 N1 1s 0.0183 0.0254 0.0203 37 N1 2px -1.0959 0.7231 -1.1796 38 N1 2px 1.6450 -0.9322 1.1011 39 N1 2py 1.1075 0.3546 0.1342 40 N1 2py -1.4480 -0.5781 -0.0146 41 N1 2pz -0.7675 -1.2327 0.4242 42 N1 2pz 1.1344 1.8330 -0.1973 43 N2 1s -0.0115 0.0203 -0.0114 44 N2 2px 0.2780 -0.2210 -0.6684 45 N2 2px -0.2395 0.3274 0.7979 46 N2 2pz 0.5027 -0.5348 -0.7983 47 N2 2pz -0.7206 0.9320 0.7754 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1168 -0.7906 -0.7771 -1.0433 -1.0029 -0.1379 -0.0344 -0.0020 0.0110 0.0828 1 FE 2py 0.1581 0.0192 -0.0046 -0.0002 -0.0024 -0.0026 -0.0011 -0.0028 0.0000 0.0142 2 FE 2py 1.0482 0.1377 -0.0331 -0.0013 -0.0176 -0.0187 -0.0078 -0.0205 0.0000 0.1040 3 FE 2py 0.5516 0.0594 -0.0480 0.0054 0.0086 -0.0128 -0.0320 0.0299 -0.0028 0.0980 4 FE 2py 0.0004 -0.1884 -0.0985 0.0165 0.0868 0.1945 0.6224 -0.6487 0.0617 -2.3801 5 FE 2py -0.0014 -0.1691 0.4045 -0.0297 -0.0965 4.1351 2.3484 -2.0568 0.1344 -0.8488 6 FE 3d2- 0.0007 0.0749 0.0975 -0.7893 0.9947 -0.0078 -0.0854 -0.0153 -0.0010 -0.0031 7 FE 3d2- 0.0002 0.0310 0.0981 -0.2200 0.2463 0.0198 -0.0298 -0.0079 -0.0008 -0.0029 8 FE 3d2- 0.0023 0.0660 -0.0142 0.0135 -0.0282 -0.4693 -0.2233 0.3559 -0.0134 0.3127 9 FE 3d1- 0.0013 0.0555 0.1200 0.9874 0.8056 -0.0481 0.0510 -0.0069 0.0015 0.0082 10 FE 3d1- 0.0017 0.0134 0.1304 0.2737 0.1996 -0.0022 0.0429 -0.0012 0.0012 0.0017 11 FE 3d1- 0.0028 -0.0874 0.4287 -0.0700 -0.1847 -0.6853 -0.5174 0.2210 -0.0258 -0.0829 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0010 -0.0006 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0003 -0.0002 0.0010 -0.0009 0.0024 -0.0015 0.0005 -0.0002 14 FE 4f1- -0.0006 0.0007 0.0004 0.0001 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0066 0.7419 0.3167 -0.0011 -0.1783 0.1018 -0.0775 0.1574 -0.0101 0.0898 16 O23 2pz -0.0064 0.6325 0.2003 -0.0006 -0.1743 0.1275 -0.0821 0.2179 -0.0143 0.2419 17 O23 2pz -0.0016 -0.0348 0.3654 -0.0450 -0.1178 0.9543 1.2748 -1.8039 0.1363 -4.2459 18 N1 1s 0.0026 -0.0682 0.1856 -0.0102 -0.0339 -0.0205 0.0101 -0.0211 0.0010 0.0367 19 N1 2px -0.0019 0.1800 -0.4613 0.0222 0.0988 -0.0928 0.2575 0.0776 -0.4470 0.1012 20 N1 2px -0.0027 0.1415 -0.4351 0.0366 0.1267 -0.2814 0.8339 0.1761 -1.4964 0.1800 21 N1 2py -0.0031 0.2936 -0.7937 0.0512 0.1700 0.0062 -0.0743 0.4239 0.2393 -0.1962 22 N1 2py -0.0049 0.3813 -0.9792 0.0857 0.2880 -0.3012 -0.1327 1.2452 0.8179 -1.2961 23 N1 2pz -0.0027 0.2533 -0.6559 0.0475 0.1365 -0.0219 -0.2945 -0.3304 0.0088 0.1293 24 N1 2pz -0.0036 0.2778 -0.7994 0.0755 0.2405 -0.1598 -0.7866 -1.0937 0.0363 0.3261 25 N2 2py 0.0001 -0.0089 0.0024 0.0063 -0.0005 0.0808 -0.2440 0.1088 -0.2652 -0.1918 26 N2 2py -0.0003 0.0686 -0.1134 0.0112 0.0343 0.0848 -0.7392 0.3514 -0.8858 -0.8282 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1339 0.2642 0.3393 0.7385 0.9713 1.1972 1.2527 1.2815 1.2983 1 FE 2py 0.0223 0.0094 0.0333 -0.0261 -0.0059 -0.0048 0.0002 -0.0022 0.0044 2 FE 2py 0.1635 0.0694 0.2459 -0.1969 -0.0449 -0.0366 0.0018 -0.0171 0.0339 3 FE 2py 0.1006 0.0829 0.2169 0.1126 0.0067 0.0809 -0.0029 0.0238 -0.0629 4 FE 2py -1.6667 -1.6567 -4.5043 -0.8400 0.4850 -0.4726 0.0034 -0.0222 0.2322 5 FE 2py 2.5150 -0.9001 -1.8465 1.2140 -0.0810 0.3816 0.0466 -0.5172 0.5007 6 FE 3d2- 0.0582 -0.1369 0.0164 0.1394 -0.7346 -0.3184 -0.0068 0.1459 0.0492 7 FE 3d2- 0.0075 -0.1742 0.0012 -0.4847 1.6369 0.7186 0.0119 -0.3344 -0.2266 8 FE 3d2- -1.0601 5.0043 0.3096 -0.0655 -2.0169 0.0966 -0.1055 1.9749 -0.0132 9 FE 3d1- 0.0830 0.1166 -0.0084 0.2391 0.3471 -0.7267 0.0087 -0.1399 0.0271 10 FE 3d1- -0.0508 0.0717 -0.0924 -0.8135 -0.7851 1.6864 -0.0289 0.4197 -0.1831 11 FE 3d1- -0.0680 -3.0536 4.6865 1.6306 1.3040 -0.5855 0.0901 -1.7150 -0.1683 12 FE 4f3- 0.0016 -0.0024 0.0004 0.0010 0.0008 -0.0002 0.0050 -0.0011 -0.0009 13 FE 4f2- 0.0022 0.0017 0.0068 0.0019 -0.0003 0.0050 -0.0002 -0.0012 -0.0016 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0023 0.0090 0.0000 0.0023 0.0018 15 O23 2pz -0.2095 -0.1422 -0.2758 0.1083 -0.1469 -0.3522 -0.0125 0.1146 -0.2581 16 O23 2pz -0.4905 -0.3764 -0.8828 0.0878 0.0663 -0.3981 0.0291 -0.2483 0.6083 17 O23 2pz 1.9314 -3.7995 -0.5292 0.9405 1.2981 -0.0544 0.0387 -1.2394 -0.8286 18 N1 1s 0.1602 -0.0097 -0.1368 -0.2188 -0.0007 -0.0448 -0.0023 0.0191 -0.0291 19 N1 2px -0.0380 -0.1406 -0.0104 0.7130 0.2741 0.3079 -1.4595 0.9459 -0.1690 20 N1 2px -0.6139 -2.3857 0.4216 -0.7333 0.5869 -0.1811 1.0719 -1.2999 0.0805 21 N1 2py 0.0329 -0.0337 -0.1208 0.8565 0.1494 0.5389 0.8389 0.2928 1.1864 22 N1 2py -0.6653 -0.4842 0.0871 -1.9482 0.2498 -0.0708 -0.6237 -0.0896 -1.3642 23 N1 2pz -0.1716 0.1592 -0.1811 0.8616 -0.2403 0.5453 0.0287 -1.2011 -0.9849 24 N1 2pz -1.8888 1.6785 -1.4664 -1.7850 -0.2500 -0.1565 -0.0626 1.6339 0.7450 25 N2 2py 0.0492 0.1059 -0.0516 -0.1872 -0.1605 0.0029 -0.7404 -0.8000 0.8252 26 N2 2py 0.2002 1.8290 -0.3231 -0.3414 -0.3858 0.1214 0.4863 1.1703 -0.8115 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 85 222 uu d00 uu -0.107556 0.011568 97 2uu 22 2u0 00 -0.099436 0.009887 99 2uu 22 20u 00 0.074136 0.005496 124 u2u 22 duu 00 -0.091634 0.008397 145 uu2 22 2u0 00 -0.092435 0.008544 147 uu2 22 20u 00 -0.073947 0.005468 182 22u 2u du0 0u 0.063088 0.003980 185 22u 2u d0u 0u -0.053096 0.002819 195 2u2 2u 200 u0 0.079197 0.006272 207 2u2 2u 200 0u 0.107376 0.011530 234 u22 2u du0 0u -0.060408 0.003649 237 u22 2u d0u 0u -0.053772 0.002891 248 22u u2 du0 u0 0.063646 0.004051 251 22u u2 d0u u0 -0.053468 0.002859 273 2u2 u2 200 u0 0.109053 0.011892 285 2u2 u2 200 0u -0.072171 0.005209 300 u22 u2 du0 u0 -0.060936 0.003713 303 u22 u2 d0u u0 -0.054072 0.002924 955 2uu 20 2u0 ud -0.054983 0.003023 965 2uu 20 2u0 02 -0.067213 0.004518 967 2uu 20 20u 02 0.050099 0.002510 1010 u2u 20 duu ud -0.050437 0.002544 1020 u2u 20 duu 02 -0.061909 0.003833 1059 uu2 20 2u0 ud -0.051110 0.002612 1069 uu2 20 2u0 02 -0.062482 0.003904 1094 220 uu d20 uu -0.057865 0.003348 1097 220 uu dud uu 0.055363 0.003065 1145 2ud uu 2d0 uu -0.052509 0.002757 1148 2ud uu 20d uu 0.050838 0.002585 1198 u2d uu d20 uu 0.077734 0.006043 1204 u2d uu d02 uu -0.052311 0.002736 1301 ud2 uu 2d0 uu 0.052108 0.002715 1304 ud2 uu 20d uu 0.051831 0.002686 1354 022 uu d20 uu -0.052053 0.002709 1357 022 uu dud uu -0.053331 0.002844 1414 2uu du 2u0 du -0.059184 0.003503 1469 u2u du duu du -0.064992 0.004224 1518 uu2 du 2u0 du -0.055444 0.003074 1552 2uu ud 2u0 20 -0.057862 0.003348 1589 2uu ud 2u0 02 0.051961 0.002700 1607 u2u ud duu 20 -0.053414 0.002853 1656 uu2 ud 2u0 20 -0.053602 0.002873 1708 2uu 02 2u0 20 -0.069609 0.004845 1710 2uu 02 20u 20 0.051834 0.002687 1735 2uu 02 2u0 ud 0.051036 0.002605 1763 u2u 02 duu 20 -0.063914 0.004085 1812 uu2 02 2u0 20 -0.064672 0.004182 1814 uu2 02 20u 20 -0.051624 0.002665 1861 uu0 22 22u 00 0.079264 0.006283 1862 uu0 22 2u2 00 -0.065850 0.004336 1965 0uu 22 22u 00 -0.076373 0.005833 1966 0uu 22 2u2 00 -0.066938 0.004481 2054 22u u0 du0 u2 0.063984 0.004094 2057 22u u0 d0u u2 -0.053684 0.002882 2086 2u2 u0 200 2u 0.080817 0.006531 2101 2u2 u0 200 u2 0.109794 0.012055 2150 u22 u0 du0 u2 -0.061283 0.003756 2153 u22 u0 d0u u2 -0.054332 0.002952 2183 22u 0u du0 2u 0.065718 0.004319 2186 22u 0u d0u 2u -0.055046 0.003030 2230 2u2 0u 200 2u 0.111911 0.012524 2245 2u2 0u 200 u2 -0.073791 0.005445 2279 u22 0u du0 2u -0.062883 0.003954 2282 u22 0u d0u 2u -0.055729 0.003106 2317 2u0 2u 220 0u 0.060176 0.003621 2320 2u0 2u 2ud 0u -0.051527 0.002655 2367 u20 2u d2u 0u 0.055627 0.003094 2511 02u 2u d2u 0u -0.052855 0.002794 2545 uud 2u 220 u0 0.050377 0.002538 2557 uud 2u 220 0u 0.068277 0.004662 2653 0u2 2u 220 0u -0.053284 0.002839 2698 uuu 2d 2uu d0 -0.059297 0.003516 2719 uuu 2d 2uu 0d -0.081676 0.006671 2737 2u0 u2 220 u0 0.061084 0.003731 2740 2u0 u2 2ud u0 -0.052541 0.002761 2787 u20 u2 d2u u0 0.055927 0.003128 2931 02u u2 d2u u0 -0.053137 0.002824 2977 uud u2 220 u0 0.069297 0.004802 3073 0u2 u2 220 u0 -0.054068 0.002923 3076 0u2 u2 2ud u0 -0.050016 0.002502 3130 uuu d2 2uu d0 -0.083135 0.006911 3151 uuu d2 2uu 0d 0.055423 0.003072 3680 2uu 00 2u0 22 -0.104200 0.010858 3682 2uu 00 20u 22 0.077489 0.006004 3707 u2u 00 duu 22 -0.095525 0.009125 3728 uu2 00 2u0 22 -0.096739 0.009358 3730 uu2 00 20u 22 -0.077205 0.005961 3749 uu0 20 22u 02 0.053548 0.002867 3797 0uu 20 22u 02 -0.051576 0.002660 3836 ud0 uu 22d uu -0.056605 0.003204 3862 020 uu d22 uu -0.075045 0.005632 3908 0ud uu 22d uu -0.051100 0.002611 4097 uu0 02 22u 20 0.055390 0.003068 4145 0uu 02 22u 20 -0.053330 0.002844 4183 2u0 u0 220 u2 0.061528 0.003786 4186 2u0 u0 2ud u2 -0.052750 0.002783 4211 u20 u0 d2u u2 0.056235 0.003162 4289 02u u0 d2u u2 -0.053354 0.002847 4301 uud u0 220 2u 0.051392 0.002641 4313 uud u0 220 u2 0.069808 0.004873 4365 0u2 u0 220 u2 -0.054419 0.002961 4368 0u2 u0 2ud u2 -0.050374 0.002538 4388 uuu d0 2uu 2d -0.062035 0.003848 4400 uuu d0 2uu d2 -0.083390 0.006954 4405 2u0 0u 220 2u 0.062797 0.003943 4408 2u0 0u 2ud 2u -0.053639 0.002877 4433 u20 0u d2u 2u 0.057730 0.003333 4511 02u 0u d2u 2u -0.054783 0.003001 4535 uud 0u 220 2u 0.071229 0.005074 4587 0u2 0u 220 2u -0.055490 0.003079 4590 0u2 0u 2ud 2u -0.051322 0.002634 4637 0u0 2u 222 u0 -0.057291 0.003282 4638 0u0 2u 222 0u -0.078044 0.006091 4700 uuu 0d 2uu 2d -0.084716 0.007177 4712 uuu 0d 2uu d2 0.055696 0.003102 4741 0u0 u2 222 u0 -0.079144 0.006264 4742 0u0 u2 222 0u 0.052634 0.002770 4917 uu0 00 22u 22 0.082842 0.006863 4918 uu0 00 2u2 22 -0.068708 0.004721 4923 0uu 00 22u 22 -0.079692 0.006351 4924 0uu 00 2u2 22 -0.069604 0.004845 4931 0u0 u0 222 2u -0.058236 0.003391 4932 0u0 u0 222 u2 -0.079532 0.006325 4937 0u0 0u 222 2u -0.081047 0.006569 4938 0u0 0u 222 u2 0.053685 0.002882 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 8171.0916660.71 Integral section 0.00 0.00 Orbital transfm. 1.65 1.83 3-part. density 236.03 251.27 Integral section 0.18 0.91 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .11E+07 .21E+07 .93E+06 .22E+07 CPU sec: 131.6 150.2 136.7 110.3 528.9 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .83E+05 .30E+04 .53E+05 .49E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 6.4 5.8 .20E+03 6.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .24E+07 .10E+07 .20E+07 .96E+06 CPU sec: 117.6 108.4 140.2 128.9 495.1 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .18E+06 .36E+04 .16E+05 .86E+04 CPU sec: 0.4 0.3 0.4 0.2 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.4 1.1 3.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.4 1.1 3.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .49E+05 .14E+04 .53E+04 .20E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.8 2.7 3.0 2.7 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.1 1.8 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.1 1.8 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 249.7 258.9 277.3 239.5 1025.4 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.010460-0.049086-0.063541-0.217856-0.122122-0.101779-0.178038-0.584690-1.306652 0.010621 2 0.010433-0.049251-0.064029-0.217710-0.122328-0.102083-0.178219-0.584997-1.308184 0.002151 3 0.010430-0.049233-0.064051-0.217744-0.122303-0.102097-0.178221-0.584964-1.308183 0.000529 4 0.010433-0.049217-0.064036-0.217760-0.122293-0.102101-0.178209-0.584944-1.308128 0.000315 5 0.010426-0.049262-0.064080-0.217711-0.122320-0.102090-0.178243-0.585003-1.308283 0.002082 6 0.010432-0.049223-0.064042-0.217755-0.122297-0.102100-0.178213-0.584951-1.308149 0.000008 7 0.010432-0.049223-0.064042-0.217755-0.122297-0.102100-0.178213-0.584951-1.308149 0.000002 8 0.010432-0.049223-0.064042-0.217755-0.122297-0.102100-0.178213-0.584951-1.308149 0.000005 9 0.010432-0.049223-0.064042-0.217755-0.122297-0.102100-0.178213-0.584951-1.308149 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00184554 0.00324557 0.00205205 0.00328838 0.01043153 VJTIP -0.00023070 -0.00006088 -0.00012071 -0.00004527 -0.00045755 VJTIM -0.00743718 -0.01700115 -0.00744314 -0.01688377 -0.04876523 ATVX -0.02482918 -0.00913093 -0.02098741 -0.00909427 -0.06404178 AIVX -0.04740056 -0.03896967 -0.09259648 -0.03878817 -0.21775488 VJAIP -0.01971080 -0.01647323 -0.01686293 -0.01492926 -0.06797622 VJAIM -0.01581110 -0.01353848 -0.01283165 -0.01213962 -0.05432085 BVATP -0.00646102 -0.00222278 -0.00628384 -0.00220762 -0.01717526 BVATM -0.01663341 -0.02574300 -0.01679976 -0.02574839 -0.08492456 BJATP -0.02663217 -0.01487016 -0.02772152 -0.01469779 -0.08392164 BJATM -0.03015278 -0.01646296 -0.03127181 -0.01640376 -0.09429132 BJAIP -0.16320746 -0.09361078 -0.09038800 -0.04972642 -0.39693266 BJAIM -0.03390644 -0.04754506 -0.05445207 -0.05211470 -0.18801827 Summed: -0.39056727 -0.29238351 -0.37570726 -0.24949065 -1.30814869 Reference energy: -303.4857775366 E2 (Non-variational): -1.3081486942 Shift correction: -0.0189074922 E2 (Variational): -1.3270561864 Total energy: -304.8128337230 Residual norm: 0.0000000293 Reference weight: 0.72856 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1661416067 One Inactive Excited: -0.3855363026 Two Inactive Excited: -0.7564707848 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.16274310 0.00000253 -0.00000643 0.00000000 VJTU 1 Mu1.0002 In1.004 0.16471722 -0.00004189 0.00004197 0.00000000 VJTU 1 Mu1.0003 In1.004 0.18108409 0.00007359 -0.00008516 -0.00000001 VJTU 1 Mu1.0004 In1.004 0.18250069 -0.00002612 0.00003789 0.00000000 VJTU 1 Mu1.0005 In1.004 0.19621910 -0.00001211 0.00001043 0.00000000 VJTU 1 Mu1.0006 In1.004 0.19714428 0.00006562 -0.00009938 -0.00000001 VJTU 1 Mu1.0007 In1.004 0.20577361 -0.00008126 0.00009755 -0.00000001 VJTU 1 Mu1.0008 In1.004 0.21197734 -0.00001394 0.00000930 0.00000000 VJTU 1 Mu1.0009 In1.004 0.21572882 0.00003847 -0.00003659 0.00000000 VJTU 1 Mu1.0010 In1.004 0.21942204 0.00023409 -0.00025954 -0.00000006 VJTU 1 Mu1.0011 In1.004 0.22014815 -0.00001271 0.00001165 0.00000000 VJTU 1 Mu1.0012 In1.004 0.23076668 -0.00003291 0.00003016 0.00000000 VJTU 1 Mu1.0013 In1.004 0.23745587 -0.00017305 0.00019469 -0.00000003 VJTU 1 Mu1.0014 In1.004 0.23868465 -0.00014345 0.00012164 -0.00000002 VJTU 1 Mu1.0015 In1.004 0.24543080 -0.00010646 0.00011630 -0.00000001 VJTU 1 Mu1.0016 In1.004 0.24894612 0.00007835 -0.00010177 -0.00000001 VJTU 1 Mu1.0017 In1.004 0.25478370 0.00006193 -0.00004538 0.00000000 VJTU 1 Mu1.0018 In1.004 0.26748863 0.00006803 -0.00003086 0.00000000 VJTU 1 Mu1.0019 In1.004 0.27211469 -0.00026413 0.00031398 -0.00000008 VJTU 1 Mu1.0020 In1.004 0.27839326 0.00000915 0.00000830 0.00000000 VJTU 1 Mu1.0021 In1.004 0.29187533 -0.00004631 0.00006310 0.00000000 VJTU 1 Mu1.0001 In1.005 0.13744314 -0.00000220 0.00000768 0.00000000 VJTU 1 Mu1.0002 In1.005 0.13941726 0.00006564 -0.00004753 0.00000000 VJTU 1 Mu1.0003 In1.005 0.15578413 -0.00005163 0.00006658 0.00000000 VJTU 1 Mu1.0004 In1.005 0.15720073 0.00002969 -0.00005279 0.00000000 VJTU 1 Mu1.0005 In1.005 0.17091913 0.00001190 -0.00001154 0.00000000 VJTU 1 Mu1.0006 In1.005 0.17184432 0.00009304 -0.00006292 -0.00000001 VJTU 1 Mu1.0007 In1.005 0.18047365 -0.00000266 -0.00002106 0.00000000 VJTU 1 Mu1.0008 In1.005 0.18667738 0.00012173 -0.00012513 -0.00000002 VJTU 1 Mu1.0009 In1.005 0.19042885 0.00002968 -0.00002730 0.00000000 VJTU 1 Mu1.0010 In1.005 0.19412208 0.00002479 0.00003101 0.00000000 VJTU 1 Mu1.0011 In1.005 0.19484819 -0.00002947 0.00003304 0.00000000 VJTU 1 Mu1.0012 In1.005 0.20546672 0.00012323 -0.00014148 -0.00000002 VJTU 1 Mu1.0013 In1.005 0.21215590 0.00009808 -0.00012749 -0.00000001 VJTU 1 Mu1.0014 In1.005 0.21338469 -0.00005695 0.00015901 -0.00000001 VJTU 1 Mu1.0015 In1.005 0.22013084 0.00001756 -0.00000288 0.00000000 VJTU 1 Mu1.0016 In1.005 0.22364616 0.00010055 -0.00009371 -0.00000001 VJTU 1 Mu1.0017 In1.005 0.22948373 -0.00010892 0.00002250 0.00000000 VJTU 1 Mu1.0018 In1.005 0.24218867 -0.00007759 0.00007174 -0.00000001 VJTU 1 Mu1.0019 In1.005 0.24681473 0.00014004 -0.00015626 -0.00000002 VJTU 1 Mu1.0020 In1.005 0.25309330 0.00001366 -0.00002670 0.00000000 VJTU 1 Mu1.0021 In1.005 0.26657537 0.00000186 -0.00001532 0.00000000 VJTU 1 Mu1.0022 In1.005 0.27529260 -0.00011982 0.00014916 -0.00000002 VJTU 1 Mu1.0023 In1.005 0.28018314 0.00005317 -0.00004884 0.00000000 VJTU 1 Mu1.0024 In1.005 0.28638449 0.00032671 -0.00040462 -0.00000013 VJTU 1 Mu1.0025 In1.005 0.28768022 -0.00021308 0.00028455 -0.00000006 VJTU 1 Mu1.0026 In1.005 0.29491546 0.00022078 -0.00029216 -0.00000006 VJTU 1 Mu1.0027 In1.005 0.29666940 0.00079963 -0.00103571 -0.00000083 VJTU 1 Mu1.0001 In1.006 -0.42084261 -0.00001427 -0.00004448 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.41886849 -0.00022035 -0.00032456 0.00000007 VJTU 1 Mu1.0003 In1.006 -0.40250162 0.00020209 0.00027410 0.00000006 VJTU 1 Mu1.0004 In1.006 -0.40108501 -0.00005409 -0.00010212 0.00000001 VJTU 1 Mu1.0005 In1.006 -0.38736661 0.00002432 0.00003520 0.00000000 VJTU 1 Mu1.0006 In1.006 -0.38644142 0.00043184 0.00069438 0.00000030 VJTU 1 Mu1.0007 In1.006 -0.37781210 -0.00012885 -0.00012428 0.00000002 VJTU 1 Mu1.0008 In1.006 -0.37160837 0.00000447 0.00003017 0.00000000 VJTU 1 Mu1.0009 In1.006 -0.36785689 0.00004936 0.00011043 0.00000001 VJTU 1 Mu1.0010 In1.006 -0.36416367 0.00046177 0.00069499 0.00000032 VJTU 1 Mu1.0011 In1.006 -0.36343756 -0.00007034 -0.00009091 0.00000001 VJTU 1 Mu1.0012 In1.006 -0.35281903 0.00012480 0.00012450 0.00000002 VJTU 1 Mu1.0013 In1.006 -0.34612984 -0.00028117 -0.00039470 0.00000011 VJTU 1 Mu1.0014 In1.006 -0.34490106 -0.00030828 -0.00044158 0.00000014 VJTU 1 Mu1.0015 In1.006 -0.33815491 -0.00043087 -0.00050039 0.00000022 VJTU 1 Mu1.0016 In1.006 -0.33463958 0.00012036 0.00017259 0.00000002 VJTU 1 Mu1.0017 In1.006 -0.32880201 0.00015508 0.00013359 0.00000002 VJTU 1 Mu1.0018 In1.006 -0.31609707 0.00001252 0.00013275 0.00000000 VJTU 1 Mu1.0019 In1.006 -0.31147102 -0.00030669 -0.00041613 0.00000013 VJTU 1 Mu1.0020 In1.006 -0.30519244 -0.00001682 0.00000869 0.00000000 VJTU 1 Mu1.0021 In1.006 -0.29171037 -0.00009217 -0.00010315 0.00000001 VJTU 1 Mu1.0022 In1.006 -0.28299315 0.00006705 0.00004773 0.00000000 VJTU 1 Mu1.0023 In1.006 -0.27810261 -0.00007275 -0.00007686 0.00000001 VJTU 1 Mu1.0024 In1.006 -0.27190126 -0.00062176 -0.00065538 0.00000041 VJTU 1 Mu1.0025 In1.006 -0.27060553 0.00015201 0.00017839 0.00000003 VJTU 1 Mu1.0026 In1.006 -0.26337028 0.00014852 0.00015191 0.00000002 VJTU 1 Mu1.0027 In1.006 -0.26161634 -0.00063352 -0.00065504 0.00000041 VJTU 1 Mu1.0028 In1.006 -0.25709134 0.00031576 0.00033880 0.00000011 VJTU 1 Mu1.0029 In1.006 -0.25298664 0.00055649 0.00052936 0.00000029 VJTU 1 Mu1.0030 In1.006 -0.24607644 -0.00001204 -0.00001721 0.00000000 VJTU 1 Mu1.0031 In1.006 -0.24460509 -0.00102080 -0.00107061 0.00000109 VJTU 1 Mu1.0032 In1.006 -0.24196633 0.00090164 0.00101980 0.00000092 VJTU 1 Mu1.0033 In1.006 -0.23904368 0.00029363 0.00019899 0.00000006 VJTU 1 Mu1.0034 In1.006 -0.23626313 -0.00024590 -0.00019817 0.00000005 VJTU 1 Mu1.0035 In1.006 -0.23417876 0.00047283 0.00052677 0.00000025 VJTU 1 Mu1.0036 In1.006 -0.23385228 -0.00040321 -0.00040585 0.00000016 VJTU 1 Mu1.0037 In1.006 -0.23355393 0.00035741 0.00039672 0.00000014 VJTU 1 Mu1.0038 In1.006 -0.22876802 0.00004099 0.00001881 0.00000000 VJTU 1 Mu1.0039 In1.006 -0.22763246 0.00049227 0.00044083 0.00000022 VJTU 1 Mu1.0040 In1.006 -0.22602536 0.00025437 0.00016211 0.00000004 VJTU 1 Mu1.0041 In1.006 -0.22459006 0.00017210 0.00008636 0.00000001 VJTU 1 Mu1.0042 In1.006 -0.22338232 0.00040451 0.00045296 0.00000018 VJTU 1 Mu1.0043 In1.006 -0.22167643 0.00041374 0.00038916 0.00000016 VJTU 1 Mu1.0044 In1.006 -0.22075155 0.00061609 0.00035236 0.00000022 VJTU 1 Mu1.0045 In1.006 -0.21773179 -0.00040614 -0.00037698 0.00000015 VJTU 1 Mu1.0046 In1.006 -0.21616086 0.00013320 0.00016998 0.00000002 VJTU 1 Mu1.0047 In1.006 -0.21490396 0.00093442 0.00082157 0.00000077 VJTU 1 Mu1.0048 In1.006 -0.21165521 -0.00056681 -0.00044417 0.00000025 VJTU 1 Mu1.0049 In1.006 -0.21123992 -0.00081620 -0.00077722 0.00000063 VJTU 1 Mu1.0050 In1.006 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0.00094089 0.00000072 VJTU 2 Mu2.0059 In2.003 -0.25308972 -0.00159676 -0.00184491 0.00000295 VJTU 2 Mu2.0060 In2.003 -0.25228870 0.00138858 0.00148135 0.00000206 VJTU 2 Mu2.0061 In2.003 -0.25171505 0.00155470 0.00128500 0.00000200 VJTU 2 Mu2.0062 In2.003 -0.25080840 -0.00061448 -0.00236994 0.00000146 VJTU 2 Mu2.0063 In2.003 -0.24882809 -0.00090930 -0.00112563 0.00000102 VJTU 2 Mu2.0064 In2.003 -0.24601668 -0.00197899 -0.00290364 0.00000575 VJTU 2 Mu2.0065 In2.003 -0.24483710 -0.00245362 -0.00260410 0.00000639 VJTU 2 Mu2.0066 In2.003 -0.24401054 0.00352551 0.00265658 0.00000937 VJTU 2 Mu2.0067 In2.003 -0.24317222 0.00017324 0.00060720 0.00000011 VJTU 2 Mu2.0068 In2.003 -0.24217935 -0.00086500 -0.00188582 0.00000163 VJTU 2 Mu2.0069 In2.003 -0.24080874 -0.00079915 0.00013557 -0.00000011 VJTU 2 Mu2.0070 In2.003 -0.23817753 0.00066015 -0.00024276 -0.00000016 VJTU 2 Mu2.0071 In2.003 -0.23742553 0.00061383 0.00021358 0.00000013 VJTU 2 Mu2.0072 In2.003 -0.23629316 -0.00136282 -0.00124632 0.00000170 VJTU 2 Mu2.0073 In2.003 -0.23466653 -0.00088391 -0.00164571 0.00000145 VJTU 2 Mu2.0074 In2.003 -0.23384546 -0.00138189 -0.00045674 0.00000063 VJTU 2 Mu2.0075 In2.003 -0.23256592 0.00233809 0.00413595 0.00000967 VJTU 2 Mu2.0076 In2.003 -0.23235310 0.00005680 0.00086813 0.00000005 VJTU 2 Mu2.0077 In2.003 -0.23073580 0.00029801 0.00061259 0.00000018 VJTU 2 Mu2.0078 In2.003 -0.22965930 -0.00196405 -0.00341951 0.00000672 VJTU 2 Mu2.0079 In2.003 -0.22957931 0.00220662 0.00261611 0.00000577 VJTU 2 Mu2.0080 In2.003 -0.22865021 0.00008009 0.00014831 0.00000001 VJTU 2 Mu2.0081 In2.003 -0.22625115 -0.00222345 -0.00197209 0.00000438 VJTU 2 Mu2.0082 In2.003 -0.22333811 0.00055913 0.00082669 0.00000046 VJTU 2 Mu2.0083 In2.003 -0.22213876 -0.00149651 -0.00150458 0.00000225 VJTU 2 Mu2.0084 In2.003 -0.22001762 0.00048765 0.00075670 0.00000037 VJTU 2 Mu2.0085 In2.003 -0.21918639 0.00236243 0.00276215 0.00000653 VJTU 2 Mu2.0086 In2.003 -0.21782807 0.00166562 0.00189734 0.00000316 VJTU 2 Mu2.0087 In2.003 -0.21518263 0.00081743 0.00096785 0.00000079 VJTU 2 Mu2.0088 In2.003 -0.21441018 0.00139375 0.00172960 0.00000241 VJTU 2 Mu2.0089 In2.003 -0.21213524 0.00060567 0.00072634 0.00000044 VJTU 2 Mu2.0090 In2.003 -0.21089574 -0.00127399 -0.00121662 0.00000155 VJTU 2 Mu2.0091 In2.003 -0.21044689 0.00027633 0.00010372 0.00000003 VJTU 2 Mu2.0092 In2.003 -0.20863560 -0.00027515 -0.00035599 0.00000010 VJTU 2 Mu2.0093 In2.003 -0.20748696 0.00132991 0.00137721 0.00000183 VJTU 2 Mu2.0094 In2.003 -0.20679545 0.00165425 0.00141595 0.00000234 VJTU 2 Mu2.0095 In2.003 -0.20552615 0.00051985 0.00053729 0.00000028 VJTU 2 Mu2.0096 In2.003 -0.20421483 -0.00016976 -0.00002261 0.00000000 VJTU 2 Mu2.0097 In2.003 -0.20318526 -0.00218435 -0.00187253 0.00000409 VJTU 2 Mu2.0098 In2.003 -0.20206717 -0.00126190 -0.00120795 0.00000152 VJTU 2 Mu2.0099 In2.003 -0.20050114 0.00048797 0.00050550 0.00000025 VJTU 2 Mu2.0100 In2.003 -0.20013315 -0.00016707 -0.00033934 0.00000006 VJTU 2 Mu2.0101 In2.003 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Mu1.0007 In3.005 In3.004 -0.24700347 0.00034643 0.00014864 0.00000005 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.21254380 -0.00126762 -0.00065671 0.00000083 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.39303919 0.00009126 0.00007633 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.38088958 -0.00002433 -0.00000507 0.00000000 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.36460768 0.00011069 0.00003352 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.35281530 0.00021243 0.00024933 0.00000005 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.29687698 -0.00017446 -0.00003958 0.00000001 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.28947175 0.00003615 0.00007571 0.00000000 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.25385400 -0.00036876 -0.00003794 0.00000001 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.21939433 0.00158157 0.00065643 0.00000104 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.48515985 -0.00011161 -0.00009085 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.47301024 -0.00013519 -0.00011446 0.00000002 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.45672834 -0.00024031 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0.00000095 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.42208867 0.00014284 -0.00000280 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.41468344 -0.00006592 -0.00012899 0.00000001 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.37906569 0.00056375 -0.00029076 -0.00000016 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.34460602 -0.00390168 -0.00158706 0.00000619 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.48223616 0.00033047 0.00035293 0.00000012 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47008654 -0.00173527 -0.00176500 0.00000306 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.45380465 -0.00017244 -0.00015104 0.00000003 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.44201227 -0.00005417 -0.00004112 0.00000000 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.38607394 0.00003272 0.00004751 0.00000000 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.37866872 -0.00011021 -0.00012540 0.00000001 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.34305097 -0.00009006 -0.00011289 0.00000001 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.30859130 -0.00001900 -0.00002346 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.008 0.28709150 0.00000129 0.00000098 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.29919939 -0.00001978 0.00002458 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.26182548 -0.00005991 0.00006065 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.009 0.27393337 -0.00009137 0.00010945 -0.00000001 VJTIM 2 Mu2.0003 In2.002 In1.009 0.28845054 0.00054269 -0.00062431 -0.00000034 VJTIM 2 Mu2.0001 In2.002 In1.010 0.21236641 -0.00004099 0.00004790 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.010 0.22447429 -0.00030487 0.00032027 -0.00000010 VJTIM 2 Mu2.0003 In2.002 In1.010 0.23899147 0.00056382 -0.00064061 -0.00000036 VJTIM 2 Mu2.0004 In2.002 In1.010 0.25108302 -0.00240887 0.00265423 -0.00000639 VJTIM 2 Mu2.0005 In2.002 In1.010 0.27487541 0.00003410 -0.00002974 0.00000000 VJTIM 2 Mu2.0006 In2.002 In1.010 0.28676279 -0.00010322 0.00010072 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.19337213 0.00003248 0.00001605 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.18126424 -0.00030010 -0.00025849 0.00000008 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.16674706 0.00001851 0.00001130 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.15465551 -0.00122091 -0.00099218 0.00000121 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.13086313 -0.00001249 -0.00005243 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.11897574 -0.00154225 -0.00095722 0.00000148 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.10409817 0.00059311 0.00037879 0.00000022 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.09208797 -0.00300925 -0.00155671 0.00000468 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.06285118 0.00007835 0.00003930 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.05846689 0.00001520 0.00000719 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.03661685 -0.00019392 -0.00004986 0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.03306890 0.00033469 0.00007128 0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.25512840 0.00010920 0.00006897 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.24302052 -0.00110560 -0.00123786 0.00000137 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.22850334 -0.00006016 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In1.008 -0.30063123 0.00029020 0.00036055 0.00000010 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.27683884 -0.00001618 0.00004504 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.26495146 0.00045477 0.00043931 0.00000020 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.25007389 -0.00025231 -0.00033023 0.00000008 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.23806369 0.00024685 0.00031381 0.00000008 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.20882690 -0.00015510 -0.00017539 0.00000003 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.20444261 -0.00014286 -0.00013006 0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.18259256 -0.00023948 -0.00017104 0.00000004 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.17904462 0.00035932 0.00029135 0.00000010 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.36461387 -0.00045521 -0.00045014 0.00000020 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.35250598 0.00143448 0.00163205 0.00000234 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.33798880 -0.00091665 -0.00101256 0.00000093 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.32589725 0.00447881 0.00505830 0.00002266 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.30210487 -0.00018990 -0.00019616 0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.29021748 0.00040551 0.00040452 0.00000016 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.27533991 -0.00004275 -0.00005043 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.26332971 -0.00038016 -0.00039044 0.00000015 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.23409293 -0.00089057 -0.00055131 0.00000049 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.22970863 -0.00071433 -0.00061307 0.00000044 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.20785859 -0.00232773 -0.00166882 0.00000388 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.20431065 0.00339706 0.00291895 0.00000992 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.41407294 -0.00066303 -0.00058896 0.00000039 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.40196505 0.00265690 0.00311284 0.00000827 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.38744788 -0.00118999 -0.00125739 0.00000150 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.37535632 0.00754355 0.00892441 0.00006732 VJTIM 2 Mu2.0005 In2.003 In1.010 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Mu2.0003 In2.004 In1.005 0.27413271 0.00024709 -0.00031992 -0.00000008 VJTIM 2 Mu2.0004 In2.004 In1.005 0.28622427 0.00010504 -0.00009163 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31077809 -0.00006817 -0.00006594 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.29867021 0.00034303 0.00037281 0.00000013 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.28415303 -0.00048277 -0.00057861 0.00000028 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.27206148 0.00022277 0.00027356 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.24826909 -0.00001554 0.00000904 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.23638171 0.00128831 0.00122556 0.00000158 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.22150414 -0.00000860 -0.00000578 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.20949394 -0.00260083 -0.00232552 0.00000605 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.18025715 -0.00036735 -0.00032566 0.00000012 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.17587286 0.00000663 -0.00000981 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.15402282 -0.00025642 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In1.007 -0.21223115 0.00354384 0.00301609 0.00001069 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.45675381 -0.00001323 -0.00001099 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.44464593 -0.00005547 -0.00005630 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.43012875 0.00017429 0.00022648 0.00000004 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.41803720 -0.00020668 -0.00027004 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.39424481 -0.00008607 -0.00009589 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.38235743 -0.00042871 -0.00042656 0.00000018 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.36747985 0.00013513 0.00010902 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.35546966 0.00039976 0.00041466 0.00000017 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.32623287 0.00035388 0.00041383 0.00000015 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.32184858 0.00007675 0.00007673 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.29999853 -0.00023971 -0.00020801 0.00000005 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.29645059 0.00031413 0.00027232 0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48201984 -0.00011287 -0.00016447 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.46991195 -0.00070888 -0.00080949 0.00000057 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.45539477 -0.00008501 -0.00002268 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.44330322 0.00233517 0.00255387 0.00000596 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.41951084 0.00004407 0.00005426 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.40762345 0.00014479 0.00016166 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.39274588 0.00000280 0.00002916 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38073568 -0.00030372 -0.00028861 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.35149890 0.00106502 0.00087827 0.00000094 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.34711460 0.00049504 0.00034739 0.00000017 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.32526456 -0.00236633 -0.00193923 0.00000459 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.32171662 0.00302365 0.00248936 0.00000753 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53147891 -0.00032776 -0.00034926 0.00000011 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.51937102 -0.00162580 -0.00183761 0.00000299 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.50485384 -0.00029402 -0.00027189 0.00000008 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.49276229 0.00476049 0.00548052 0.00002609 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.46896991 0.00018739 0.00016275 0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.45708252 0.00028299 0.00036921 0.00000010 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.44220495 0.00002630 0.00002559 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.43019475 -0.00050180 -0.00060851 0.00000031 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.40095797 -0.00002988 0.00014716 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.39657368 0.00000515 0.00004876 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.37472363 0.00133957 0.00113239 0.00000152 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.37117569 -0.00133027 -0.00116210 0.00000155 VJTIM 2 Mu2.0001 In2.005 In1.004 0.22310557 -0.00002418 0.00003828 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.23521345 -0.00019415 0.00018611 -0.00000004 VJTIM 2 Mu2.0003 In2.005 In1.004 0.24973063 0.00057231 -0.00054842 -0.00000031 VJTIM 2 Mu2.0004 In2.005 In1.004 0.26182218 -0.00079121 0.00077669 -0.00000061 VJTIM 2 Mu2.0005 In2.005 In1.004 0.28561457 -0.00016590 0.00020753 -0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.004 0.29750195 -0.00037884 0.00038407 -0.00000015 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19780560 0.00008761 -0.00012718 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.005 0.20991349 0.00032593 -0.00029556 -0.00000010 VJTIM 2 Mu2.0003 In2.005 In1.005 0.22443067 -0.00016694 0.00012888 -0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.005 0.23652222 0.00039525 -0.00036002 -0.00000014 VJTIM 2 Mu2.0005 In2.005 In1.005 0.26031460 -0.00005767 0.00008970 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.005 0.27220199 -0.00025900 0.00024361 -0.00000006 VJTIM 2 Mu2.0007 In2.005 In1.005 0.28707956 0.00001149 -0.00002465 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.005 0.29908976 -0.00009525 0.00007883 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36048014 0.00019470 0.00020123 0.00000004 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.34837226 -0.00076825 -0.00085455 0.00000066 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.33385508 0.00105982 0.00116683 0.00000124 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.32176353 -0.00176488 -0.00191060 0.00000337 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.29797114 0.00012897 0.00011701 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.28608376 -0.00260718 -0.00265729 0.00000693 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.27120618 0.00002169 0.00006048 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.25919599 -0.00102587 -0.00095886 0.00000098 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.22995920 0.00041865 0.00037461 0.00000016 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.22557491 -0.00009628 -0.00005963 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.20372486 -0.00002620 -0.00003598 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.20017692 0.00010444 0.00008136 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42223642 0.00040367 0.00033906 0.00000014 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.41012854 -0.00279409 -0.00334548 0.00000935 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.39561136 0.00071466 0.00072861 0.00000052 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.38351981 -0.00205131 -0.00233948 0.00000480 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.35972742 -0.00029034 -0.00026025 0.00000008 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.34784004 0.00128963 0.00138581 0.00000179 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.33296246 0.00003557 0.00003619 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.32095227 0.00058225 0.00062485 0.00000036 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.29171548 -0.00532545 -0.00532059 0.00002833 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.28733119 -0.00192586 -0.00145584 0.00000280 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.26548114 -0.00116799 -0.00119354 0.00000139 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.26193320 0.00122583 0.00098614 0.00000121 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.50645586 0.00001769 0.00000548 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.49434797 0.00006268 0.00008823 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.47983079 -0.00041960 -0.00044391 0.00000019 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.46773924 0.00056723 0.00059580 0.00000034 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.44394686 -0.00001094 0.00002349 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.43205947 0.00018150 0.00027255 0.00000005 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.41718190 0.00006905 0.00003512 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.40517170 0.00019645 0.00018673 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.37593492 -0.00069621 -0.00066797 0.00000047 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.37155063 -0.00017471 -0.00012605 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.34970058 -0.00014857 -0.00013978 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.34615264 0.00013094 0.00010501 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53172188 0.00025477 0.00034510 0.00000009 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.51961400 0.00174005 0.00187109 0.00000326 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.50509682 0.00023906 0.00032266 0.00000008 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.49300527 0.00029027 0.00034057 0.00000010 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.46921288 0.00005082 0.00000942 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.45732550 -0.00017290 -0.00015703 0.00000003 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.44244793 -0.00002642 -0.00000660 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.43043773 0.00005063 0.00007814 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.40120094 -0.00286448 -0.00236482 0.00000677 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.39681665 -0.00142578 -0.00095599 0.00000136 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.37496661 -0.00099190 -0.00080277 0.00000080 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.37141866 0.00119935 0.00089969 0.00000108 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58118096 0.00075226 0.00071825 0.00000054 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.56907307 0.00262232 0.00322918 0.00000847 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.55455589 0.00041930 0.00052777 0.00000022 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.54246434 0.00096493 0.00117777 0.00000114 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.51867196 -0.00015487 -0.00015229 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.50678457 -0.00034659 -0.00045778 0.00000016 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.49190700 0.00008303 0.00009257 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.47989680 -0.00010299 -0.00014540 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.45066001 0.00051179 0.00022443 0.00000011 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.44627572 0.00040945 0.00026402 0.00000011 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.42442568 0.00060727 0.00049336 0.00000030 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.42087773 -0.00062271 -0.00052893 0.00000033 VJTIM 2 Mu2.0001 In2.006 In1.004 0.19154609 -0.00017682 0.00017195 -0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.004 0.20365398 0.00025202 -0.00023423 -0.00000006 VJTIM 2 Mu2.0003 In2.006 In1.004 0.21817116 -0.00075889 0.00069963 -0.00000053 VJTIM 2 Mu2.0004 In2.006 In1.004 0.23026271 0.00090748 -0.00086595 -0.00000079 VJTIM 2 Mu2.0005 In2.006 In1.004 0.25405509 -0.00002191 0.00002637 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.004 0.26594248 -0.00006477 0.00006708 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.004 0.28082005 -0.00008845 0.00008842 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.004 0.29283025 -0.00014891 0.00015334 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16624613 -0.00003380 0.00002379 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.17835402 0.00011439 -0.00009780 -0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.005 0.19287119 0.00027445 -0.00023380 -0.00000006 VJTIM 2 Mu2.0004 In2.006 In1.005 0.20496275 -0.00031154 0.00027712 -0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.005 0.22875513 -0.00001018 0.00001255 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.005 0.24064251 -0.00018152 0.00016028 -0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.005 0.25552009 0.00003902 -0.00004028 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.005 0.26753028 0.00004356 -0.00004306 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.29676707 0.00116704 -0.00131854 -0.00000154 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.39203962 -0.00074747 -0.00082962 0.00000062 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.37993173 0.00090520 0.00097460 0.00000088 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.36541455 -0.00126341 -0.00144878 0.00000183 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.35332300 0.00177690 0.00198087 0.00000352 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.32953062 0.00003144 0.00003113 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.31764323 -0.00047646 -0.00049552 0.00000024 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.30276566 -0.00014027 -0.00014883 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.29075546 -0.00034491 -0.00035358 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.26151868 0.00190535 0.00192969 0.00000368 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.25713438 0.00008375 0.00007713 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.23528434 -0.00013439 -0.00016050 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.23173640 0.00022905 0.00023185 0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.45379590 0.00002890 0.00002536 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.44168801 -0.00043908 -0.00053187 0.00000023 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.42717083 -0.00084947 -0.00095820 0.00000081 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.41507928 0.00112700 0.00123586 0.00000139 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.39128690 -0.00072541 -0.00072123 0.00000052 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.37939951 0.00133233 0.00136355 0.00000182 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.36452194 -0.00013566 -0.00015146 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.35251174 -0.00017333 -0.00019082 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.32327496 -0.00274043 -0.00286680 0.00000786 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.31889066 -0.00044052 -0.00035178 0.00000015 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.29704062 -0.00012933 -0.00014655 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.29349268 -0.00001493 -0.00003681 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.53801533 -0.00001543 0.00009176 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.52590745 -0.00008404 -0.00015034 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.51139027 0.00046747 0.00050650 0.00000024 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.49929872 -0.00055200 -0.00059674 0.00000033 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.47550633 0.00000812 -0.00000198 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.46361895 0.00006148 0.00008522 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.44874138 0.00006129 0.00006131 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.43673118 0.00010597 0.00011093 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.40749439 -0.00085669 -0.00092821 0.00000080 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.40311010 -0.00003683 -0.00002915 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.38126005 0.00009029 0.00011874 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.37771211 -0.00012660 -0.00015290 0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.56328136 0.00006006 0.00005705 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.55117347 0.00027587 0.00031113 0.00000009 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.53665629 -0.00003573 -0.00002761 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.52456474 0.00008524 0.00009174 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.50077236 0.00003553 -0.00000071 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.48888497 -0.00005469 -0.00002476 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.47400740 0.00001645 0.00001079 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.46199720 0.00006907 0.00006695 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.43276042 -0.00047056 -0.00034828 0.00000016 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.42837613 -0.00024358 -0.00015017 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.40652608 -0.00007056 -0.00006537 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.40297814 0.00007880 0.00006042 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.61274043 0.00009239 0.00010604 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.60063254 0.00049227 0.00055952 0.00000028 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.58611537 -0.00028305 -0.00028414 0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.57402381 0.00043598 0.00045586 0.00000020 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.55023143 -0.00023058 -0.00019359 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.53834405 0.00022480 0.00016394 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.52346647 -0.00004090 -0.00003768 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.51145627 -0.00009414 -0.00009657 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.48221949 -0.00045941 -0.00057101 0.00000026 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.47783520 0.00003795 0.00000645 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.45598515 0.00002127 0.00000872 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.45243721 -0.00006403 -0.00005810 0.00000000 VJTIM 2 Mu2.0004 In4.001 In3.002 4.19707181 -0.10732929 0.02567095 -0.00275525 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.41171110 0.00001865 0.00002065 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.39960321 -0.00005015 -0.00006076 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.38508604 -0.00001753 -0.00002949 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.37299449 0.00028979 0.00034588 0.00000010 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.34920210 0.00011111 0.00016315 0.00000002 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.33731472 -0.00021991 -0.00030010 0.00000007 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.32243714 0.00019504 0.00031441 0.00000006 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.31042695 0.00115135 0.00141202 0.00000163 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.28119016 0.00004122 -0.00001871 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.27680587 -0.00003378 -0.00004007 0.00000000 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.25495582 -0.00013448 -0.00008317 0.00000001 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.25140788 0.00015898 0.00012064 0.00000002 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.50383176 -0.00014469 -0.00009874 0.00000001 VJTIM 2 Mu2.0002 In4.002 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0.00000001 VJTIM 4 Mu4.0008 In3.004 In2.003 -0.18662173 -0.00327926 -0.00295814 0.00000970 VJTIM 4 Mu4.0009 In3.004 In2.003 -0.16208272 -0.00009646 -0.00006303 0.00000001 VJTIM 4 Mu4.0010 In3.004 In2.003 -0.15382522 -0.00055626 -0.00040683 0.00000023 VJTIM 4 Mu4.0011 In3.004 In2.003 -0.13078384 -0.00050236 -0.00042194 0.00000021 VJTIM 4 Mu4.0012 In3.004 In2.003 -0.12739680 0.00034016 0.00020106 0.00000007 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.40531438 0.00006063 0.00010900 0.00000001 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.39328872 -0.00024774 -0.00025815 0.00000006 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.37866407 0.00037280 0.00045147 0.00000017 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.36655558 -0.00081743 -0.00093015 0.00000076 VJTIM 4 Mu4.0005 In3.004 In2.004 -0.34263601 0.00017873 0.00014166 0.00000003 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.33049316 -0.00096547 -0.00104076 0.00000100 VJTIM 4 Mu4.0007 In3.004 In2.004 -0.31600290 0.00000217 0.00013304 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.004 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Mu4.0009 In3.004 In2.005 -0.32919073 -0.00019347 -0.00016563 0.00000003 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.32093323 0.00003498 0.00010667 0.00000000 VJTIM 4 Mu4.0011 In3.004 In2.005 -0.29789186 0.00020438 0.00020264 0.00000004 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.29450481 0.00004434 0.00001625 0.00000000 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.48657591 0.00008671 0.00008201 0.00000001 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.47455024 -0.00055648 -0.00049225 0.00000027 VJTIM 4 Mu4.0003 In3.004 In2.006 -0.45992559 0.00078172 0.00087679 0.00000069 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.44781711 -0.00128403 -0.00137470 0.00000177 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.42389754 0.00000312 0.00002481 0.00000000 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.41175469 0.00032865 0.00036319 0.00000012 VJTIM 4 Mu4.0007 In3.004 In2.006 -0.39726443 -0.00007652 -0.00008207 0.00000001 VJTIM 4 Mu4.0008 In3.004 In2.006 -0.38528922 0.00018054 0.00018446 0.00000003 VJTIM 4 Mu4.0009 In3.004 In2.006 -0.36075021 -0.00026069 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-0.00002848 0.00004189 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29394663 0.00006683 -0.00008045 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.28219983 -0.00002062 0.00002488 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27534930 -0.00002468 0.00003339 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.28066828 -0.00022046 0.00023214 -0.00000005 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24910881 -0.00004684 0.00004872 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27563017 -0.00009979 0.00012633 -0.00000001 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.28168787 0.00041153 -0.00056253 -0.00000023 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.29360651 0.00011531 -0.00015952 -0.00000002 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28732022 -0.00001396 0.00001102 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25576075 -0.00004134 0.00004947 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28228211 -0.00016063 0.00020318 -0.00000003 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29789536 0.00006520 -0.00008290 -0.00000001 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.29306209 0.00001787 0.00000970 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.26150261 -0.00003158 0.00006040 0.00000000 VJAIP 4 Mu4.0002 Se4.006 In2.006 In2.006 0.28802398 -0.00014735 0.00017080 -0.00000003 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.28914565 -0.00027124 0.00035101 -0.00000010 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.23944360 0.00029934 -0.00034059 -0.00000010 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27202266 -0.00072056 0.00087224 -0.00000063 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28394130 -0.00039302 0.00047448 -0.00000019 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27572538 0.00074111 -0.00093293 -0.00000069 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28845242 -0.00001276 -0.00000739 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.29035370 0.00131375 -0.00163859 -0.00000215 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27686031 0.00046585 -0.00058464 -0.00000027 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29419429 -0.00145806 0.00181083 -0.00000264 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27940556 0.00004800 -0.00006514 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29730516 -0.00029745 0.00040983 -0.00000012 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24784609 -0.00022787 0.00025971 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27470410 0.00010397 -0.00012621 -0.00000001 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28042515 -0.00061889 0.00078098 -0.00000048 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29234379 0.00021502 -0.00025290 -0.00000005 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27530077 -0.00062222 0.00075115 -0.00000047 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28955937 -0.00144115 0.00185171 -0.00000267 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28270883 0.00021857 -0.00031754 -0.00000007 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28802781 -0.00025425 0.00031061 -0.00000008 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25646834 -0.00024860 0.00030265 -0.00000008 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28332636 0.00006949 -0.00008899 -0.00000001 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29860295 -0.00198813 0.00256440 -0.00000510 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28155283 0.00024522 -0.00029907 -0.00000007 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28345411 -0.00006011 0.00007705 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26996071 -0.00000008 -0.00000382 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27744803 0.00050777 -0.00065737 -0.00000033 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29752024 -0.00001346 0.00002207 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24781820 -0.00000138 0.00000175 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28995281 0.00000201 -0.00000356 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29394663 0.00000102 -0.00000332 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.28219983 -0.00003825 0.00004905 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27534930 0.00001647 -0.00002156 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.28066828 -0.00015757 0.00018594 -0.00000003 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24910881 -0.00003560 0.00004119 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27563017 0.00004485 -0.00005384 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.28168787 -0.00056218 0.00075085 -0.00000042 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.29360651 0.00002751 -0.00002867 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28732022 0.00002208 -0.00002966 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25576075 0.00000144 -0.00000215 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28228211 -0.00001295 0.00001706 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29789536 -0.00004524 0.00006417 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.29306209 0.00002220 -0.00002907 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9918 1.9915 1.9899 1.9892 1.9867 1.9848 1.9774 1.9759 1.9755 1 FE 1s 0.5819 -0.0967 0.0597 0.0553 0.0855 0.0225 -0.1142 -0.0032 -0.1072 -0.0156 2 FE 1s 1.0272 -0.1834 0.1127 0.1007 0.1552 0.0406 -0.2090 -0.0067 -0.2188 -0.0322 3 FE 1s 0.6657 -0.1218 0.0788 0.0925 0.1502 0.0426 -0.2247 -0.0046 -0.1542 -0.0215 4 FE 1s 0.0727 0.1466 -0.0859 -0.0444 -0.0655 -0.0065 0.0544 0.0068 0.2201 0.0333 5 FE 1s -0.0119 -0.0175 0.0088 -0.0051 -0.0087 -0.0045 0.0104 -0.0016 -0.0571 -0.0094 6 FE 1s 0.0066 -0.0068 0.0022 -0.0090 -0.0184 -0.0073 0.0427 0.0001 0.0040 0.0003 7 FE 2px 0.0000 0.0387 0.0601 0.0822 -0.0460 -0.1010 -0.0167 -0.0121 -0.0025 0.0275 8 FE 2px 0.0003 0.2548 0.3946 0.5442 -0.3030 -0.6750 -0.1113 -0.0827 -0.0176 0.1882 9 FE 2px 0.0003 0.1355 0.2117 0.2637 -0.1430 -0.3815 -0.0604 -0.0248 -0.0087 0.0886 10 FE 2px 0.0001 0.0360 0.0671 0.0319 -0.0379 0.0954 0.0090 0.0220 0.0110 -0.0715 11 FE 2px -0.0009 0.0326 0.0577 0.1320 -0.1124 0.2346 0.0237 -0.0583 0.0067 -0.0345 12 FE 2pz -0.0002 -0.0533 0.0152 -0.0608 -0.0995 -0.0011 -0.0844 0.0008 0.0394 0.0072 13 FE 2pz -0.0009 -0.3494 0.0988 -0.4025 -0.6567 -0.0061 -0.5660 0.0058 0.2695 0.0489 14 FE 2pz -0.0081 -0.1908 0.0572 -0.2028 -0.3284 0.0041 -0.3373 0.0026 0.1233 0.0226 15 FE 2pz 0.0198 -0.0834 0.0360 -0.0495 -0.1064 -0.0447 0.2467 -0.0027 -0.0855 -0.0137 16 FE 2pz 0.0268 -0.0049 -0.0042 -0.0399 -0.0763 -0.0285 0.1584 0.0002 0.0132 0.0013 17 FE 3d0 0.0059 0.0070 -0.0037 0.0017 0.0061 -0.0011 0.0028 0.0004 0.0473 0.0060 18 FE 3d0 0.0067 0.0077 -0.0044 -0.0023 -0.0031 -0.0031 0.0190 0.0006 0.0316 0.0041 19 FE 3d0 0.0048 0.0029 -0.0039 -0.0120 -0.0202 -0.0043 0.0166 -0.0002 -0.0015 -0.0011 20 FE 3d1+ 0.0000 -0.0139 -0.0280 0.0653 -0.0431 0.0775 0.0085 -0.0898 -0.0178 0.1267 21 FE 3d1+ -0.0014 -0.0040 -0.0112 0.0622 -0.0459 0.0804 0.0102 -0.0626 -0.0052 0.0504 22 FE 3d1+ -0.0005 0.0212 0.0386 0.0865 -0.0738 0.1575 0.0160 -0.0507 -0.0006 0.0064 23 FE 3d2+ 0.0004 0.0057 0.0122 -0.0440 0.0300 -0.0451 -0.0048 -0.0858 0.0143 -0.0725 24 FE 3d2+ 0.0010 -0.0007 0.0013 -0.0380 0.0290 -0.0469 -0.0061 -0.0567 0.0057 -0.0289 25 FE 3d2+ 0.0004 -0.0198 -0.0353 -0.0999 0.0841 -0.1792 -0.0189 0.0411 0.0030 -0.0236 26 FE 4f0 -0.0003 0.0008 -0.0003 0.0002 -0.0007 0.0012 -0.0010 -0.0001 0.0002 0.0000 27 FE 4f1+ -0.0001 0.0006 0.0024 0.0002 -0.0016 -0.0013 -0.0018 0.0008 0.0009 -0.0028 28 FE 4f2+ 0.0001 -0.0013 -0.0019 -0.0005 -0.0003 -0.0005 0.0005 0.0034 -0.0005 0.0030 29 FE 4f3+ 0.0001 0.0018 -0.0006 0.0007 0.0009 -0.0001 -0.0002 0.0001 0.0005 0.0001 30 H1 1s 0.0006 0.0653 0.0305 -0.0817 -0.0069 0.0187 -0.0080 -0.0149 -0.1604 0.1752 31 H1 1s 0.0003 0.0049 0.0266 0.0276 -0.0573 0.0849 0.0427 -0.0166 -0.0669 0.0638 32 H2 1s 0.0009 0.0518 -0.1052 0.0145 -0.0959 -0.0250 -0.0328 0.0021 -0.2270 -0.2359 33 H2 1s 0.0018 -0.0284 -0.0194 -0.0600 -0.0055 -0.1056 0.0530 0.0111 -0.0964 -0.0884 34 O1 1s -0.0335 -0.3271 -0.1475 0.2462 -0.0141 -0.0382 0.0516 0.0259 -0.0045 0.0379 35 O1 1s 0.0387 0.3915 0.1946 -0.2496 -0.0131 0.1063 -0.0505 -0.0736 0.0242 -0.0901 36 O1 2px -0.0162 -0.0239 -0.0050 -0.0478 -0.0227 0.0249 0.0052 -0.0275 -0.3266 0.3543 37 O1 2px -0.0161 -0.0340 -0.0255 -0.0404 0.0040 -0.0119 -0.0196 -0.0157 -0.2608 0.2999 38 O1 2px 0.0008 0.0046 -0.0341 -0.0699 0.0601 -0.1013 -0.0390 0.0132 -0.0229 0.0723 39 O23 1s -0.0636 -0.2623 0.4925 -0.0873 0.2172 0.0247 0.1238 -0.0250 0.0112 -0.0385 40 O23 1s 0.0742 0.2897 -0.5933 0.0687 -0.2184 -0.0918 -0.1441 0.0735 -0.0024 0.0972 41 O23 2px 0.0155 0.0386 0.0374 0.0300 0.0199 0.0600 0.0104 0.6960 0.2001 0.3075 42 O23 2px 0.0160 0.0243 0.0100 0.0068 0.0188 0.0069 0.0232 0.5846 0.1533 0.2646 43 O23 2px 0.0005 -0.0526 -0.0494 -0.1527 0.1253 -0.2707 0.0019 0.1617 -0.0053 0.0730 44 O23 2py 0.0273 0.0068 -0.0456 -0.0009 0.0939 0.0149 0.0109 -0.4038 0.4223 0.3781 45 O23 2py 0.0280 0.0009 -0.0586 -0.0122 0.0629 -0.0140 0.0393 -0.3324 0.3319 0.3099 46 O23 2py -0.0005 -0.0291 0.0245 0.0073 -0.0137 0.0241 0.0541 -0.0768 0.0140 0.0461 47 N1 1s 0.0218 0.0016 0.0214 0.0151 -0.1078 0.0626 0.1394 -0.0166 0.0018 -0.0034 48 N1 2px -0.0466 -0.0029 -0.0526 -0.0384 0.2559 -0.1556 -0.3368 0.0358 -0.0006 0.0082 49 N1 2px -0.0380 -0.0323 -0.1011 -0.1216 0.2896 -0.3019 -0.2936 0.0652 0.0005 0.0363 50 N1 2py -0.0805 -0.0080 -0.0966 -0.0745 0.4501 -0.2856 -0.5845 0.0727 -0.0021 0.0182 51 N1 2py -0.0665 -0.0142 -0.0986 -0.1088 0.4084 -0.3173 -0.4875 0.0651 0.0097 0.0113 52 N1 2pz -0.0646 -0.0089 -0.0792 -0.0643 0.3641 -0.2369 -0.4684 0.0511 -0.0035 0.0140 53 N1 2pz -0.0798 0.0035 -0.0908 -0.0531 0.4297 -0.2477 -0.5703 0.0759 0.0154 0.0214 54 N2 1s 0.0115 -0.0175 -0.0215 -0.0666 0.0089 -0.0984 0.0566 0.0165 -0.0003 0.0023 55 N2 2px 0.0492 -0.0876 -0.1077 -0.3242 0.0539 -0.4964 0.2703 0.0800 -0.0049 0.0133 56 N2 2px 0.0413 -0.0979 -0.1319 -0.3528 0.1192 -0.5683 0.2063 0.0880 -0.0116 0.0199 57 N2 2pz -0.0343 0.0621 0.0784 0.2308 -0.0428 0.3552 -0.1860 -0.0507 0.0023 -0.0099 58 N2 2pz -0.0420 0.0745 0.0841 0.2607 -0.0302 0.3950 -0.2332 -0.0745 0.0131 -0.0116 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.2930 1.1967 0.9624 0.0220 0.0203 0.0183 0.0151 0.0120 0.0115 0.0091 1 FE 1s 0.0003 -0.0021 0.0002 0.2004 0.0007 0.0024 0.0877 -0.0225 0.1670 0.1031 2 FE 1s 0.0010 -0.0039 0.0003 0.5515 0.0018 0.0062 0.2446 -0.0751 0.5327 0.3437 3 FE 1s -0.0002 -0.0052 0.0003 0.1222 0.0011 0.0026 0.0573 0.0222 -0.0860 -0.0854 4 FE 1s -0.0027 0.0613 0.0000 -1.4984 -0.0040 -0.0186 -0.7763 0.2035 -1.6681 -1.3456 5 FE 1s 0.0010 -0.0115 -0.0001 0.3313 0.0001 0.0033 0.1583 -0.0801 0.6297 0.6574 6 FE 1s -0.0001 -0.0030 0.0000 -0.0009 0.0003 0.0000 0.0058 0.0076 -0.0634 -0.0786 7 FE 2px -0.0023 0.0000 0.0019 0.0003 -0.0268 0.0011 -0.0003 -0.0375 -0.0035 -0.0031 8 FE 2px -0.0166 0.0002 0.0140 0.0024 -0.2185 0.0101 -0.0025 -0.3239 -0.0311 -0.0286 9 FE 2px 0.0107 -0.0002 -0.0013 -0.0016 0.0776 0.0148 0.0009 0.1725 0.0179 0.0240 10 FE 2px -0.0120 0.0002 -0.0137 -0.0044 0.3225 -0.0863 0.0044 0.4745 0.0364 0.0202 11 FE 2px -0.0712 0.0011 0.0236 0.0006 -0.0891 0.0238 -0.0007 0.1847 0.0228 -0.0063 12 FE 2pz 0.0000 0.0017 0.0000 -0.0271 -0.0002 -0.0003 -0.0173 -0.0050 0.0510 0.0687 13 FE 2pz 0.0003 0.0122 -0.0001 -0.2228 -0.0017 -0.0022 -0.1464 -0.0419 0.4343 0.6055 14 FE 2pz 0.0001 0.0042 -0.0002 0.0202 -0.0005 0.0002 0.0583 0.0243 -0.2773 -0.4034 15 FE 2pz 0.0004 -0.0296 -0.0001 0.4356 0.0060 0.0024 0.2838 0.0510 -0.4645 -0.7652 16 FE 2pz 0.0000 0.0147 -0.0002 0.0003 -0.0014 0.0011 -0.0335 -0.0170 0.1605 0.1712 17 FE 3d0 0.0028 1.2101 -0.0176 0.1746 -0.0013 -0.0015 0.3581 0.0610 -0.5902 0.4936 18 FE 3d0 0.0015 0.3821 -0.0032 -0.1411 0.0019 0.0029 -0.4434 -0.0841 0.8230 -0.7783 19 FE 3d0 0.0001 0.0284 0.0005 -0.0728 -0.0006 0.0038 -0.1727 -0.0331 0.2758 -0.0631 20 FE 3d1+ 0.8492 -0.0139 -0.9283 -0.0053 0.1317 0.1612 -0.0008 0.4463 0.0588 -0.0250 21 FE 3d1+ 0.2405 -0.0047 -0.2516 0.0089 -0.0629 -0.3064 0.0002 -0.9609 -0.1207 0.0529 22 FE 3d1+ -0.0917 0.0008 0.0394 -0.0001 -0.1626 0.0676 -0.0002 0.0656 0.0050 -0.0010 23 FE 3d2+ -0.9342 -0.0084 -0.8389 -0.0006 0.2014 -0.0507 -0.0073 -0.5148 -0.0458 -0.0093 24 FE 3d2+ -0.2707 -0.0037 -0.2322 -0.0015 -0.2154 0.1564 0.0124 0.9781 0.0915 0.0076 25 FE 3d2+ 0.1181 -0.0016 -0.0286 0.0010 0.0531 -0.0813 0.0036 0.0116 -0.0039 0.0169 26 FE 4f0 -0.0001 -0.0021 0.0001 0.0115 0.0000 -0.0002 0.0133 0.0020 -0.0272 0.0155 27 FE 4f1+ 0.0004 0.0000 0.0000 0.0005 0.0047 0.0019 0.0006 0.0141 -0.0003 -0.0044 28 FE 4f2+ -0.0012 -0.0001 -0.0003 0.0003 0.0101 0.0022 0.0004 -0.0099 -0.0035 -0.0048 29 FE 4f3+ 0.0000 -0.0002 0.0000 0.0010 0.0008 -0.0002 -0.0017 0.0022 -0.0042 0.0056 30 H1 1s -0.0335 0.0204 0.0175 0.0408 -0.0293 0.3364 -0.2659 -0.0066 0.0121 0.0559 31 H1 1s -0.0584 0.0058 0.0201 0.1628 -0.0711 0.4061 -0.1716 0.0086 0.0149 0.0535 32 H2 1s 0.0339 0.0391 -0.0180 0.0946 0.0325 -0.3285 -0.5355 0.0073 0.0308 0.1060 33 H2 1s 0.0592 0.0097 -0.0203 0.3400 0.0768 -0.3957 -0.3449 -0.0141 0.0276 0.0994 34 O1 1s -0.0665 0.0069 0.0174 -0.2024 0.1025 0.2499 -0.3174 0.4164 -0.0970 0.3051 35 O1 1s 0.1052 -0.0285 -0.0184 0.0284 -0.0489 -0.1836 0.0795 -0.0771 -0.1089 0.1504 36 O1 2px -0.0807 0.0302 0.0340 -0.4286 0.2202 -0.6211 0.2726 0.2959 0.1525 0.0156 37 O1 2px -0.0895 0.0398 0.0345 0.0060 -0.0648 0.1633 -0.1220 0.0337 -0.0604 -0.0919 38 O1 2px 0.0005 0.0165 0.0000 -0.0929 -0.0198 0.0198 -0.0849 -0.0949 -0.0600 -0.0837 39 O23 1s 0.0667 0.0120 -0.0175 -0.3884 -0.1037 -0.2616 -0.6492 -0.3695 -0.3177 0.5797 40 O23 1s -0.1044 -0.0550 0.0189 0.0436 0.0493 0.1749 0.1618 0.1100 -0.1970 0.2777 41 O23 2px -0.0697 -0.0295 -0.1169 0.4518 -0.8713 -0.5324 -0.2807 0.3517 -0.0754 -0.0223 42 O23 2px -0.0655 -0.0390 -0.1069 -0.0201 0.5632 0.2532 0.1304 -0.1871 0.0384 0.0874 43 O23 2px 0.0848 -0.0182 -0.0428 0.0873 0.2855 0.0578 0.0887 -0.3255 0.0116 0.0896 44 O23 2py -0.0536 -0.0487 0.1081 0.7592 0.7723 -0.3783 -0.4716 0.1916 -0.1779 -0.0319 45 O23 2py -0.0650 -0.0648 0.1027 -0.0210 -0.4022 0.0381 0.2117 0.1175 0.1222 0.1322 46 O23 2py -0.0475 -0.0278 0.0244 0.1559 -0.1871 -0.0101 0.1437 0.0504 0.0943 0.1287 47 N1 1s -0.0179 -0.0002 0.0082 0.0525 -0.0261 -0.0052 0.0300 -0.0401 0.1509 0.1386 48 N1 2px 0.0507 -0.0027 -0.0304 -0.1166 0.0471 -0.0016 -0.0621 0.0766 -0.2862 -0.2184 49 N1 2px 0.1123 0.0077 -0.0351 -0.0918 0.0639 -0.0464 -0.0493 -0.3317 -0.1354 -0.1432 50 N1 2py 0.0970 -0.0042 -0.0306 -0.2021 0.1043 0.0037 -0.1094 0.0573 -0.4997 -0.3842 51 N1 2py 0.1496 0.0139 -0.0536 -0.1606 0.0783 -0.1063 -0.0823 -0.1924 -0.2004 -0.2347 52 N1 2pz 0.0774 0.0133 -0.0331 -0.1634 0.0602 -0.0024 -0.1210 0.0598 -0.3564 -0.4052 53 N1 2pz 0.1261 -0.0153 -0.0426 -0.1829 0.1260 -0.0795 -0.0243 -0.2078 -0.3532 -0.1276 54 N2 1s 0.0178 -0.0007 -0.0082 0.0255 0.0254 0.0074 0.0155 0.0176 0.0773 0.0708 55 N2 2px 0.1092 -0.0004 -0.0419 0.1140 0.1119 0.0115 0.0646 0.0032 0.2848 0.2286 56 N2 2px 0.1860 -0.0120 -0.0643 0.0962 0.1006 -0.1141 0.0474 -0.3744 0.0588 0.1672 57 N2 2pz -0.0771 0.0088 0.0331 -0.0801 -0.0583 -0.0036 -0.0616 -0.0078 -0.1762 -0.2094 58 N2 2pz -0.1262 -0.0052 0.0428 -0.0931 -0.1263 0.0726 -0.0111 0.2696 -0.1358 -0.0831 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0085 0.0061 0.0037 0.0035 0.0027 0.0026 0.0023 0.0022 0.0020 0.0019 1 FE 1s 0.0029 -0.0009 0.0332 -0.2342 -0.0727 -0.3622 -0.0090 0.0761 -0.5691 -0.1005 2 FE 1s 0.0120 -0.0026 0.1228 -0.8928 -0.3020 -1.5032 -0.0267 0.3072 -2.4938 -0.4568 3 FE 1s -0.0089 -0.0014 -0.0510 0.4681 0.2411 1.1904 -0.0231 -0.1999 2.3860 0.4966 4 FE 1s 0.0001 0.0221 -0.5680 3.0767 0.3006 1.3644 0.0000 0.0579 -1.7528 -0.4242 5 FE 1s -0.0067 -0.0088 0.2534 -1.3516 -0.1444 -0.6202 0.1099 -0.1892 0.5787 0.0126 6 FE 1s 0.0014 0.0009 -0.0170 0.0815 0.0034 0.0054 -0.0191 0.0367 -0.0881 0.0067 7 FE 2px -0.0760 0.0431 0.0267 0.0050 -0.1255 0.0241 -0.0043 -0.0069 -0.0030 0.0105 8 FE 2px -0.6800 0.4074 0.2705 0.0508 -1.3782 0.2638 -0.0658 -0.0821 -0.0299 0.1271 9 FE 2px 0.4939 -0.3411 -0.2819 -0.0559 1.6953 -0.3224 0.0569 0.1018 0.0358 -0.1762 10 FE 2px 0.8607 -0.3943 0.5455 0.1079 -0.4592 0.1006 0.5465 0.2770 0.0320 0.1489 11 FE 2px -0.1152 -0.0614 -0.3418 -0.0668 -0.0971 0.0130 -0.0158 -0.0419 -0.0088 0.0483 12 FE 2pz -0.0008 -0.0010 0.0021 -0.0235 0.0239 0.1246 -0.0147 0.0224 -0.0659 0.0025 13 FE 2pz -0.0065 -0.0097 0.0210 -0.2461 0.2638 1.3701 -0.1568 0.2417 -0.7999 0.0284 14 FE 2pz -0.0010 0.0119 -0.0223 0.2865 -0.3337 -1.7109 0.2242 -0.3516 1.0861 -0.0487 15 FE 2pz 0.0291 -0.0008 -0.1271 0.5825 0.0741 0.2095 -0.3414 0.6325 -1.2663 0.1500 16 FE 2pz -0.0034 -0.0015 0.0614 -0.3152 0.0468 0.2795 0.0540 -0.1296 0.4066 -0.0007 17 FE 3d0 -0.0286 -0.0133 -0.0075 0.0321 0.0203 0.1163 0.0041 -0.0157 0.0409 0.0055 18 FE 3d0 0.0439 0.0214 0.0107 -0.0486 -0.0333 -0.2031 -0.0137 0.0443 -0.1499 -0.0230 19 FE 3d0 0.0041 0.0013 0.0385 -0.1846 -0.0084 0.0733 0.1278 -0.2342 0.3781 -0.0268 20 FE 3d1+ -0.5562 -0.3037 0.0086 -0.0058 0.0883 -0.0154 0.0609 0.0441 0.0083 -0.0080 21 FE 3d1+ 1.2110 0.3978 0.2522 0.0651 -0.3978 0.0658 -0.2989 -0.2090 -0.0459 0.0286 22 FE 3d1+ -0.1220 0.1452 -0.0891 -0.0306 0.3744 -0.0686 -0.1688 -0.1016 0.0233 -0.0388 23 FE 3d2+ -0.0433 -0.5995 -0.1328 -0.0144 -0.1383 0.0262 0.0204 0.0087 0.0006 0.0045 24 FE 3d2+ -0.1660 1.3023 0.1415 0.0005 0.4749 -0.0874 0.0268 0.0346 0.0144 -0.0250 25 FE 3d2+ 0.4091 -0.0550 -0.0385 0.0089 -0.3715 0.0709 0.0534 0.0329 -0.0165 0.0184 26 FE 4f0 0.0005 -0.0042 -0.0016 -0.0168 -0.0186 -0.1325 -0.3689 0.6055 0.1918 0.5938 27 FE 4f1+ -0.0044 -0.0341 0.0081 0.0046 0.0371 -0.0540 -0.5952 -0.8850 -0.2243 0.7942 28 FE 4f2+ -0.0164 0.0332 -0.0028 0.0008 0.0577 -0.0063 1.0104 0.0643 -0.1761 0.8950 29 FE 4f3+ 0.0054 -0.0065 -0.0085 0.0018 0.0225 -0.0219 -0.5311 0.7957 0.1130 0.3861 30 H1 1s 0.0544 -0.1395 0.0170 0.0828 0.1994 0.0334 -0.1336 -0.1312 0.1435 0.0562 31 H1 1s 0.0344 -0.0891 -0.0225 -0.0583 0.1797 -0.0931 -0.2333 -0.0887 -0.0729 0.0985 32 H2 1s -0.0550 0.1470 -0.0572 0.1600 -0.1594 0.1986 0.1338 0.0764 0.3288 0.0436 33 H2 1s -0.0313 0.0861 0.0382 -0.0707 -0.2007 -0.0609 0.1034 0.3149 -0.0989 0.0396 34 O1 1s 0.2919 -0.2823 0.3380 -0.0217 -0.7772 -0.3024 -0.1768 0.0355 -0.1583 -0.0030 35 O1 1s 0.1669 -0.1727 0.2921 -0.0633 -0.7663 -0.2724 -0.3983 0.0778 -0.2213 -0.0045 36 O1 2px -0.0586 -0.0931 0.0741 -0.0170 -0.0389 -0.0895 -0.1246 -0.0575 0.0126 0.0344 37 O1 2px -0.1917 0.2272 -0.1481 0.0302 0.0294 0.1149 0.4973 0.1767 -0.0413 -0.1600 38 O1 2px -0.1250 0.1569 0.0940 0.1459 0.1869 0.2402 0.0708 0.0213 0.1476 -0.0949 39 O23 1s -0.3237 0.2726 -0.2924 -0.2521 0.5393 -0.9868 0.0607 0.2613 -0.2447 0.0572 40 O23 1s -0.1780 0.1558 -0.2339 -0.3152 0.5646 -0.9276 0.0893 0.5478 -0.3630 0.2343 41 O23 2px 0.1239 -0.4699 -0.0007 0.0313 -0.1179 0.1121 0.0005 -0.0472 -0.0260 -0.0081 42 O23 2px -0.2251 0.8639 -0.0141 -0.0653 0.2829 -0.1512 -0.0071 0.2143 0.0959 0.0786 43 O23 2px 0.0042 0.4180 0.2295 -0.0785 0.0000 -0.2621 -0.1342 0.0766 -0.1117 -0.1256 44 O23 2py -0.1421 0.1662 0.0686 0.0552 0.0786 0.1419 -0.0944 -0.1266 -0.0490 -0.0312 45 O23 2py -0.0848 -0.2463 -0.1347 -0.1101 -0.1763 -0.1341 0.2876 0.5401 0.1838 0.1704 46 O23 2py -0.1472 -0.0612 0.0440 -0.2142 0.0447 -0.4697 0.0754 0.1862 -0.1950 0.0087 47 N1 1s -0.0527 -0.0102 0.1489 0.2826 0.0292 -0.0680 0.0106 0.0032 -0.0252 -0.0139 48 N1 2px 0.1777 0.0646 -0.2532 -0.4256 -0.1004 0.1101 -0.0086 -0.0168 -0.0151 0.0191 49 N1 2px 0.0416 -0.0607 0.4318 0.9382 0.1514 -0.0416 -0.0373 0.0550 -0.3901 -0.0385 50 N1 2py 0.1924 -0.0482 -0.4315 -0.7350 -0.1327 0.1821 -0.0264 -0.0263 -0.0230 0.0041 51 N1 2py 0.4814 -0.1888 0.6566 1.6096 0.0426 -0.0239 0.0404 0.1785 -0.6425 -0.0996 52 N1 2pz 0.1976 0.0149 -0.3384 -0.6303 -0.0955 0.1622 -0.0453 -0.0049 -0.0777 0.0235 53 N1 2pz 0.2893 -0.1678 0.5402 1.4199 0.0035 -0.2118 -0.0373 0.2419 -0.7580 -0.0253 54 N2 1s 0.0446 0.0127 -0.2139 0.0886 -0.0437 -0.0245 -0.0033 -0.0097 -0.0073 -0.0017 55 N2 2px 0.2298 -0.0001 -0.6999 0.2610 -0.2084 -0.0575 -0.0191 -0.0324 0.0246 0.0204 56 N2 2px 0.4463 -0.2128 1.2421 -0.6260 0.0912 0.0026 0.0801 -0.0080 0.3648 0.0318 57 N2 2pz -0.1719 -0.0200 0.4877 -0.2009 0.1311 0.0519 0.0185 0.0472 -0.0448 -0.0147 58 N2 2pz -0.2999 0.1772 -0.8915 0.4939 -0.0250 -0.1064 -0.1050 0.0809 -0.3592 -0.0599 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.0168 -0.0036 0.4057 0.0156 -0.0075 -0.0209 -0.2685 0.1179 -0.0022 0.1260 2 FE 1s -0.0717 -0.0157 1.9037 0.0703 -0.0424 -0.1165 -1.4978 0.6255 -0.0162 0.7631 3 FE 1s 0.0553 0.0160 -2.0038 -0.0710 0.0667 0.1643 2.1636 -0.5876 0.0361 -1.2016 4 FE 1s 0.3517 -0.0533 0.6660 0.0558 -0.1571 -0.5461 -6.8306 3.5000 -0.1134 5.8720 5 FE 1s -0.0742 0.0144 -0.2945 -0.0199 0.0186 0.1784 1.9079 -2.3493 0.0141 -2.1382 6 FE 1s -0.0295 0.0012 0.0227 0.0012 0.0055 0.0109 0.1569 0.0395 0.0019 -0.0241 7 FE 2px 0.0017 -0.0500 0.0001 0.0042 -0.0006 -0.0010 0.0007 0.0000 -0.0053 -0.0002 8 FE 2px 0.0228 -0.6835 0.0023 0.1328 0.0774 -0.0835 0.0078 0.0045 -0.1515 0.0030 9 FE 2px -0.0308 0.9878 -0.0042 -0.2390 -0.1948 0.1000 -0.0070 -0.0077 0.3094 -0.0015 10 FE 2px 0.0404 -0.6974 -0.0098 2.1271 1.5472 0.5744 -0.0933 -0.0062 -0.1479 -0.0243 11 FE 2px 0.0061 -0.0956 -0.0015 -0.1524 0.1356 -0.1074 -0.0040 -0.0027 0.1193 -0.0137 12 FE 2pz -0.0106 -0.0011 -0.0155 0.0008 0.0004 -0.0005 -0.0024 0.0060 -0.0002 0.0013 13 FE 2pz -0.1419 -0.0100 -0.2165 0.0089 0.0052 0.0096 0.0733 -0.0960 -0.0020 0.0945 14 FE 2pz 0.1824 0.0128 0.3470 -0.0108 -0.0119 -0.0186 -0.1912 0.0623 -0.0013 -0.1328 15 FE 2pz -0.2978 -0.0131 0.0639 0.0117 0.0827 0.1443 2.2018 0.5543 0.0714 -1.4252 16 FE 2pz 0.1847 0.0006 0.0853 -0.0105 -0.0364 -0.1284 -1.7291 0.7434 -0.0163 0.5061 17 FE 3d0 -0.0052 0.0027 0.1657 0.0014 0.0052 0.0074 0.1456 0.0869 0.0045 -0.0338 18 FE 3d0 0.0381 -0.0084 -0.5190 -0.0043 -0.0171 -0.0246 -0.5034 -0.2805 -0.0151 0.1713 19 FE 3d0 -0.2043 0.0216 0.6044 0.0105 0.0067 0.0565 1.0283 -0.6586 -0.0086 -0.1051 20 FE 3d1+ -0.0003 -0.0310 0.0001 0.2932 0.0447 0.0205 -0.0028 -0.0037 0.0666 -0.0027 21 FE 3d1+ -0.0034 -0.0082 0.0087 -1.4521 -0.3853 -0.2823 0.0344 0.0181 -0.4863 0.0133 22 FE 3d1+ -0.0247 -0.6129 0.0000 0.6694 -0.9540 -0.8193 0.0834 -0.0141 1.0988 0.0975 23 FE 3d2+ 0.0035 0.0929 -0.0007 -0.0305 -0.0037 -0.1491 0.0113 -0.0026 -0.0339 0.0037 24 FE 3d2+ -0.0087 -0.2354 -0.0030 0.4478 0.1269 0.6940 -0.0579 0.0045 0.2470 -0.0229 25 FE 3d2+ 0.0146 0.7464 0.0089 -0.4173 0.6917 -1.8618 0.1317 0.0039 -0.6011 0.1109 26 FE 4f0 -1.0184 0.0094 -0.0288 -0.0040 -0.0067 -0.0101 -0.1807 -0.0558 -0.0058 0.0405 27 FE 4f1+ 0.1191 0.2849 -0.0058 0.2397 0.1187 0.1071 -0.0132 -0.0014 0.0190 -0.0022 28 FE 4f2+ 0.1608 -0.1227 0.0073 -0.2555 -0.1804 0.0003 0.0050 -0.0023 0.0147 0.0015 29 FE 4f3+ 0.9401 -0.0164 0.0664 -0.0096 -0.0106 0.0017 -0.0502 -0.1097 -0.0006 -0.0165 30 H1 1s -0.0304 -0.6575 0.6156 -0.5098 0.5022 0.1104 0.1255 -0.1349 -0.0745 0.1289 31 H1 1s -0.0729 -0.4254 -0.0107 0.0219 -1.3169 -0.6950 0.5602 0.5277 -0.8937 -1.5671 32 H2 1s -0.0335 0.6795 1.2011 0.5120 -0.4843 -0.0603 0.3034 -0.2637 0.0844 0.2291 33 H2 1s -0.1334 0.4224 -0.0460 -0.0297 1.3688 0.7587 0.8171 0.9733 0.9895 -3.0917 34 O1 1s 0.0135 0.2971 -0.3633 -0.7979 -0.3891 -0.0150 0.4141 0.1938 0.6867 0.4260 35 O1 1s 0.0000 0.4380 -0.5913 -1.3318 -0.8037 0.0890 0.7815 0.4080 1.6170 0.8792 36 O1 2px -0.0126 -0.2650 0.1419 -0.2369 -0.3196 -0.1813 0.1480 0.2376 -0.2455 -0.2491 37 O1 2px 0.0658 0.8399 -0.4891 1.1234 0.9572 0.6820 -0.8171 -0.7864 0.7880 0.9827 38 O1 2px 0.0786 0.1905 0.0273 0.3408 -0.2768 0.4601 -0.9667 0.7238 0.3685 1.0772 39 O23 1s 0.0368 -0.3066 -0.7194 0.8001 0.4446 0.0816 0.8101 0.4129 -0.6672 0.7901 40 O23 1s 0.0553 -0.4522 -1.1653 1.3292 0.9193 0.0415 1.5544 0.8831 -1.5719 1.6137 41 O23 2px 0.0071 -0.1759 -0.1313 -0.0523 -0.2938 0.3112 -0.1292 -0.2202 -0.3139 0.2330 42 O23 2px -0.0468 0.5186 0.4585 0.2974 0.6829 -0.7410 0.7429 0.7367 0.9518 -0.9436 43 O23 2px -0.1107 0.5986 -0.0265 -0.3118 -0.7292 -0.0264 0.9810 -0.7233 -0.1337 -1.0400 44 O23 2py 0.0073 -0.2045 -0.2257 -0.2418 -0.2260 -0.4045 -0.1757 -0.3969 -0.1389 0.4568 45 O23 2py -0.0646 0.6817 0.7871 1.1154 0.8410 1.3515 1.1349 1.3092 0.5134 -1.8097 46 O23 2py -0.1540 -0.1168 -0.0584 0.5648 0.1575 0.8334 1.5381 -1.2736 0.5488 -1.8658 47 N1 1s 0.0027 0.0598 -0.0271 -0.0260 -0.0087 -0.0339 0.0197 -0.0613 -0.0174 -0.0933 48 N1 2px 0.0013 -0.1446 0.0781 0.1106 0.2822 -0.2881 -0.1951 -0.1731 -0.6859 -0.1620 49 N1 2px -0.0549 0.0503 0.0978 -0.3102 0.1059 0.3952 -0.1129 0.0291 -0.8528 -0.0341 50 N1 2py -0.0041 -0.1540 0.1330 0.0521 -0.2702 0.4641 -0.4061 -0.2573 0.2461 -0.1944 51 N1 2py -0.1054 0.1278 0.1682 0.2436 0.2174 -0.3980 -0.1360 0.0755 -0.0558 0.1503 52 N1 2pz -0.0210 -0.1750 0.0580 0.0294 -0.1055 -0.2501 0.5499 0.2943 0.4197 0.2241 53 N1 2pz 0.0198 0.0368 -0.3127 0.0045 0.2009 -0.0760 0.0906 0.4432 -0.0989 0.3766 54 N2 1s 0.0003 -0.0650 -0.0148 0.0293 0.0066 0.0346 0.0071 -0.0301 0.0176 -0.0500 55 N2 2px 0.0019 -0.2160 -0.0798 0.1056 -0.0721 0.2901 0.2060 0.1756 -0.1160 0.1526 56 N2 2px 0.0603 0.1615 -0.0917 0.0284 0.2580 -0.1136 0.1009 -0.0208 -0.4683 -0.0108 57 N2 2pz -0.0109 0.1817 0.0306 -0.0295 0.1316 0.2953 0.2546 0.1774 -0.4024 0.1472 58 N2 2pz -0.0024 -0.0738 -0.1569 0.0144 -0.1878 0.0768 0.0527 0.2422 0.1125 0.2546 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0091 0.0003 0.1877 0.0233 -0.0920 0.0174 -0.0010 -0.0002 0.0289 0.0033 2 FE 1s -0.0530 0.0005 1.2189 0.1535 -0.6893 -0.0960 0.0203 0.0034 -0.0627 -0.0118 3 FE 1s 0.0730 0.0028 -2.1199 -0.2704 1.1490 0.0993 -0.0302 -0.0061 0.0924 0.0224 4 FE 1s -0.3970 -0.0456 2.6089 0.2831 0.2246 0.6808 0.0214 -0.0012 1.0018 0.0540 5 FE 1s 0.1738 0.0165 0.3171 0.0615 0.0837 1.9569 -0.1559 -0.0200 1.9537 0.1740 6 FE 1s 0.0001 0.0000 -0.0240 -0.0025 -0.1352 -0.8927 0.0707 0.0118 -0.6323 -0.0590 7 FE 2px -0.0067 -0.0024 0.0016 -0.0181 -0.0010 -0.0047 -0.0241 -0.0686 -0.0066 0.0570 8 FE 2px 0.1236 -0.1974 -0.0206 0.1232 0.0032 -0.0017 0.0008 0.0258 -0.0026 0.0083 9 FE 2px -0.1946 0.4434 0.0405 -0.2741 -0.0066 -0.0026 -0.0281 -0.1180 -0.0036 0.0610 10 FE 2px 0.0911 -1.3540 -0.0472 0.4341 0.0013 -0.0242 -0.3068 0.5682 -0.0310 0.4138 11 FE 2px 0.2439 -1.1616 0.1006 -0.8147 0.0035 0.1018 0.9143 -0.0331 0.0186 -0.3553 12 FE 2pz 0.0000 -0.0003 0.0066 0.0015 0.0035 0.1315 -0.0123 -0.0015 0.1384 0.0125 13 FE 2pz -0.0042 -0.0036 -0.2030 -0.0249 0.0624 -0.0994 0.0068 0.0012 0.0068 0.0017 14 FE 2pz 0.0094 0.0049 0.6137 0.0790 -0.2351 0.3517 -0.0263 -0.0030 0.1420 0.0089 15 FE 2pz 0.0531 0.0113 -2.9387 -0.3725 0.3626 -2.0031 0.1433 0.0150 -1.2800 -0.0905 16 FE 2pz -0.0441 0.0045 -0.5467 -0.0856 1.1589 2.4102 -0.2394 -0.0381 1.0479 0.1220 17 FE 3d0 -0.0001 -0.0012 0.0344 0.0049 -0.1324 0.0223 -0.0010 0.0001 0.0207 0.0014 18 FE 3d0 -0.0035 0.0023 -0.1755 -0.0283 0.7242 -0.1359 0.0070 0.0001 -0.0797 -0.0038 19 FE 3d0 0.0197 -0.0133 1.5589 0.2590 -4.9762 1.2787 -0.0958 -0.0134 0.0128 -0.0285 20 FE 3d1+ -0.0663 0.0940 -0.0046 0.0395 0.0012 0.0045 0.0432 -0.0007 -0.0014 0.0034 21 FE 3d1+ 0.3182 -0.3890 0.0113 -0.1219 -0.0032 -0.0254 -0.2335 -0.0257 0.0106 -0.0574 22 FE 3d1+ 0.7233 2.3255 -0.0778 0.5385 0.0083 0.0301 0.2565 0.5880 -0.0243 0.1260 23 FE 3d2+ 0.0104 0.1404 -0.0143 0.1085 0.0026 -0.0033 -0.0239 -0.0320 0.0004 0.0025 24 FE 3d2+ -0.1650 -0.6092 0.0783 -0.5969 -0.0111 0.0172 0.1291 0.1584 -0.0082 0.0449 25 FE 3d2+ 1.2299 1.8026 -0.4468 3.4942 0.0556 -0.0098 -0.1858 0.2538 0.1299 -1.2918 26 FE 4f0 -0.0001 0.0010 0.1345 0.0174 0.0084 0.0259 -0.0028 -0.0008 0.0095 0.0002 27 FE 4f1+ -0.0205 -0.0095 -0.0019 0.0262 0.0001 -0.0006 -0.0171 0.0260 0.0010 0.0003 28 FE 4f2+ 0.0175 0.0734 0.0046 -0.0196 -0.0015 -0.0001 -0.0109 0.0231 -0.0006 0.0128 29 FE 4f3+ 0.0058 0.0029 0.1399 0.0195 -0.0608 0.0127 -0.0014 0.0014 -0.0041 -0.0008 30 H1 1s 0.0337 0.0908 -0.2800 0.3377 0.3466 -0.0462 -0.3980 -0.0484 0.1187 0.3677 31 H1 1s 0.3509 -0.6853 -0.2041 -0.3850 -0.0542 -0.4532 1.7845 0.2030 -0.6756 -2.1142 32 H2 1s -0.0535 -0.0986 -0.4334 -0.4442 0.7026 0.0294 0.4117 0.0484 0.2957 -0.3341 33 H2 1s -0.1097 0.7590 -0.4784 0.3172 -0.1896 -1.4302 -1.7147 -0.1916 -1.7371 1.9518 34 O1 1s 0.0259 0.6111 -0.7577 -0.7402 -0.0782 0.0841 -0.0622 -0.0134 -0.0367 0.2542 35 O1 1s -0.0003 1.5385 -1.7189 -1.6804 0.0970 0.1562 -0.3876 -0.0505 -0.0164 1.0227 36 O1 2px 0.1084 -0.0454 -0.2310 0.0496 0.1198 -0.0565 -0.0238 0.0108 -0.0114 -0.0176 37 O1 2px -0.4625 0.0114 1.3066 -0.1255 -0.7416 0.3649 -0.0008 -0.0245 0.1369 0.2331 38 O1 2px -0.4049 0.5884 0.2164 -0.0637 -0.3561 0.7514 -2.1484 -0.0963 0.6555 2.5378 39 O23 1s -0.1246 -0.6393 -1.7530 0.4191 -0.1208 0.1874 0.0316 0.0043 -0.0025 -0.2496 40 O23 1s -0.2067 -1.5952 -3.9835 0.9414 0.2904 0.4328 0.3270 0.0292 0.2248 -0.9883 41 O23 2px -0.3335 -0.0205 0.1911 0.2442 -0.1151 0.0554 0.0222 -0.0273 0.0161 -0.0331 42 O23 2px 0.9745 0.2552 -1.1917 -0.6970 0.7254 -0.3707 -0.1181 0.1906 -0.1701 0.1822 43 O23 2px -0.6308 2.9200 -0.5532 2.8833 0.3388 -1.1118 -1.3433 -0.3524 -0.8524 0.7877 44 O23 2py 0.2874 -0.0550 0.3780 0.0170 -0.2035 0.0867 -0.0491 0.0290 0.0244 -0.0038 45 O23 2py -0.9726 -0.0834 -2.1610 -0.3220 1.2651 -0.6111 0.1287 -0.1391 -0.2859 0.1580 46 O23 2py 0.1643 -0.9659 -0.1044 -1.8108 0.5110 -1.8347 -1.5040 0.1305 -1.5908 2.2712 47 N1 1s 0.0078 0.0133 0.0476 -0.0520 0.0736 1.0465 -0.9772 -0.4867 -0.8816 -0.8036 48 N1 2px -0.4277 0.6777 -0.1762 -0.8349 -0.1501 0.0771 -0.1673 0.7220 0.0251 -0.1721 49 N1 2px -0.9296 -0.4277 0.2389 -1.2845 -0.7452 -0.0944 0.0954 -1.2046 -0.2134 0.4071 50 N1 2py 0.6286 -0.1584 -0.5043 0.1112 -0.2491 0.1327 0.1594 -0.8092 0.0027 0.0093 51 N1 2py 1.0669 0.5433 -0.0418 1.2826 -1.2428 -0.1498 -0.4586 1.2427 -0.2457 -0.2844 52 N1 2pz -0.4599 -0.2461 0.5771 0.2196 0.5237 0.2013 -0.3505 0.3909 -0.4824 -0.1535 53 N1 2pz -0.6283 -0.5157 0.2589 0.1964 1.5588 -1.3213 0.3513 -0.6630 0.4635 0.2365 54 N2 1s 0.0050 -0.0131 0.0140 0.0627 0.0441 0.6572 0.7748 0.4565 -0.5753 0.6704 55 N2 2px 0.3003 0.1917 0.3088 -0.2287 0.1388 -0.0687 0.0698 -0.3384 0.0074 -0.0762 56 N2 2px 0.4719 0.2596 -0.1291 0.4176 0.7311 0.0324 -0.3698 0.4760 0.1617 0.0056 57 N2 2pz 0.4321 0.2358 0.3162 -0.1230 0.2579 0.1421 0.2820 -0.4046 -0.2604 0.0929 58 N2 2pz 0.5852 0.5086 0.1543 -0.1820 0.7782 -0.6785 -0.1169 0.7074 0.2539 -0.1774 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0408 0.0038 -0.0802 0.0019 -0.0087 0.0070 2.4264 -0.1094 2 FE 1s 0.1328 -0.0001 0.0288 0.0113 -0.0609 0.0041 2.4889 -0.1286 3 FE 1s -0.3326 0.0035 -0.1516 -0.0184 0.1008 0.0005 -1.5579 0.1090 4 FE 1s 2.2445 -0.0618 1.9603 0.0346 -0.1711 -0.0047 1.3431 -0.2952 5 FE 1s -1.0662 -0.0020 0.7559 0.0818 -0.4949 0.0072 -0.5363 -1.8853 6 FE 1s 0.2465 0.0001 -0.2706 -0.0291 0.1750 -0.0025 0.1239 1.9261 7 FE 2px -0.0005 0.1089 0.0044 1.6993 0.2806 0.3597 -0.0014 0.0001 8 FE 2px -0.0007 0.0229 0.0009 1.1572 0.1912 0.2595 -0.0011 0.0001 9 FE 2px 0.0019 0.0981 0.0041 -0.6689 -0.1106 -0.1715 0.0007 -0.0002 10 FE 2px -0.0048 -0.5872 -0.0142 -0.0242 -0.0141 1.4548 -0.0046 0.0022 11 FE 2px -0.0035 -0.2684 -0.0277 0.8338 0.1647 -3.6987 0.0112 -0.0014 12 FE 2pz -0.0248 0.0011 0.0399 -0.2886 1.7331 0.0118 -0.0139 0.0018 13 FE 2pz -0.0324 -0.0006 0.0079 -0.2012 1.2076 0.0078 -0.0300 -0.0010 14 FE 2pz 0.0756 0.0029 0.0304 0.1245 -0.7471 -0.0038 0.0696 0.0046 15 FE 2pz -0.6936 -0.0068 -0.5291 -0.1038 0.6131 -0.0048 -0.3132 -0.1741 16 FE 2pz -2.2479 0.0760 -1.2178 0.0560 -0.3496 0.0059 -0.1812 0.2254 17 FE 3d0 0.0036 -0.0001 0.0093 -0.0002 0.0011 0.0001 -0.0005 0.0011 18 FE 3d0 0.0297 0.0029 -0.1225 -0.0062 0.0373 0.0006 -0.0251 0.0130 19 FE 3d0 -1.6478 -0.0694 2.2390 0.0596 -0.3544 -0.0132 0.2583 -0.3427 20 FE 3d1+ -0.0006 -0.0032 -0.0006 -0.0040 -0.0005 -0.0078 0.0000 0.0001 21 FE 3d1+ 0.0029 0.0408 0.0031 0.0489 0.0077 0.0205 -0.0001 -0.0008 22 FE 3d1+ -0.0049 0.1459 0.0086 -0.1250 -0.0230 0.4275 -0.0010 0.0017 23 FE 3d2+ 0.0003 -0.0020 0.0001 0.0007 0.0001 -0.0013 0.0000 0.0000 24 FE 3d2+ -0.0013 0.0289 0.0005 -0.0278 -0.0044 0.0196 0.0001 0.0002 25 FE 3d2+ -0.0102 -1.0497 -0.0493 0.4548 0.0811 -1.0012 0.0029 -0.0023 26 FE 4f0 0.0001 0.0012 0.0003 0.0013 -0.0060 0.0003 0.0085 0.0028 27 FE 4f1+ -0.0005 0.0047 0.0007 -0.0019 0.0004 0.0031 0.0000 0.0000 28 FE 4f2+ 0.0011 0.0031 -0.0001 0.0006 0.0009 -0.0070 0.0000 0.0000 29 FE 4f3+ -0.0124 -0.0003 -0.0010 0.0021 -0.0057 -0.0006 0.0065 0.0026 30 H1 1s 0.1398 -0.1491 0.1965 0.0235 -0.0120 0.0224 -0.0046 -0.0022 31 H1 1s -0.6543 0.7169 -1.3834 0.2544 0.2145 -0.7940 -0.1360 0.0830 32 H2 1s 0.2652 0.1254 0.3995 -0.0156 -0.0317 -0.0213 -0.0080 -0.0048 33 H2 1s -1.2329 -0.5804 -2.7837 -0.3391 0.2627 0.7942 -0.2835 0.1713 34 O1 1s -0.1718 0.1873 0.1543 -0.0740 -0.0105 0.1297 -0.0495 0.0315 35 O1 1s -0.3166 0.4852 0.5595 -0.3087 -0.0140 0.4713 -0.1413 0.0674 36 O1 2px -0.0182 0.0077 -0.0158 0.0341 0.0023 -0.0053 -0.0157 -0.0050 37 O1 2px 0.1560 -0.1246 0.2417 -0.1136 -0.0902 0.1033 0.1556 0.0176 38 O1 2px 0.2984 -0.3972 1.5529 -0.6947 -0.3722 2.6762 0.1702 -0.3001 39 O23 1s -0.3541 -0.2056 0.2797 0.0719 0.0174 -0.1320 -0.0980 0.0626 40 O23 1s -0.6708 -0.5493 1.0332 0.2876 0.1320 -0.4761 -0.2780 0.1321 41 O23 2px 0.0182 -0.0139 0.0153 0.0078 0.0044 0.0400 0.0155 0.0049 42 O23 2px -0.1542 0.0396 -0.2427 -0.0242 0.0680 -0.2457 -0.1553 -0.0170 43 O23 2px -0.2579 -0.8816 -1.5527 -0.6946 0.0987 2.7981 -0.1889 0.3049 44 O23 2py 0.0318 0.0172 0.0291 0.0333 0.0114 -0.0292 0.0271 0.0083 45 O23 2py -0.2692 -0.1525 -0.4322 -0.1593 0.0942 0.2625 -0.2706 -0.0286 46 O23 2py -0.4418 0.2116 -2.6282 -0.5389 0.3060 1.4806 -0.3172 0.5275 47 N1 1s 0.6713 -0.0823 0.0535 0.0274 -0.0328 -0.1705 0.0210 0.1594 48 N1 2px 0.2471 -0.9022 -0.1481 0.1143 0.0337 -0.1542 0.0061 0.0445 49 N1 2px -0.5705 2.2299 0.5684 -0.5363 -0.1012 1.1335 0.0629 -0.2816 50 N1 2py 0.4341 0.1256 -0.1927 -0.0365 0.0169 0.0464 0.0095 0.0790 51 N1 2py -1.0091 -0.5242 0.8101 0.1610 0.0193 -0.0256 0.1147 -0.4902 52 N1 2pz -0.7150 0.4121 0.3360 0.0211 0.0123 -0.1243 0.0069 0.0394 53 N1 2pz 2.6733 -0.8569 -1.2547 -0.1346 0.1545 0.7001 0.0485 -0.1897 54 N2 1s 0.3294 0.0772 0.0365 -0.0187 -0.0216 0.1715 0.0104 0.0827 55 N2 2px -0.2505 -0.3556 0.0985 0.0321 -0.0076 -0.0395 -0.0055 -0.0448 56 N2 2px 0.5804 0.7173 -0.4447 -0.1313 -0.0225 0.5586 -0.0679 0.2819 57 N2 2pz -0.3603 -0.4320 0.1435 -0.0239 0.0001 0.1209 0.0031 0.0208 58 N2 2pz 1.3396 0.9088 -0.5768 0.0928 0.1098 -0.6865 0.0272 -0.0973 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9912 1.9891 1.9854 1.9786 1.9773 1.9740 1.0165 0.9627 0.0201 0.0179 1 FE 2py 0.0630 -0.1094 -0.0934 0.0142 -0.0041 0.0229 0.0010 0.0023 -0.0272 0.0040 2 FE 2py 0.4134 -0.7237 -0.6256 0.0968 -0.0277 0.1569 0.0073 0.0170 -0.2218 0.0339 3 FE 2py 0.2261 -0.3558 -0.3560 0.0322 -0.0098 0.0681 -0.0109 -0.0061 0.0798 0.0050 4 FE 2py 0.0691 -0.0493 0.1112 -0.0244 0.0071 -0.0564 0.0165 -0.0072 0.3224 -0.1227 5 FE 2py 0.0407 -0.1557 0.2566 0.0564 -0.0126 -0.0031 0.0530 0.0443 -0.0836 -0.0005 6 FE 3d2- -0.0127 -0.0355 0.0384 -0.0603 0.0127 0.0631 -1.2055 0.3985 -0.1778 -0.0206 7 FE 3d2- -0.0055 -0.0410 0.0502 -0.0468 0.0099 0.0351 -0.3166 0.1117 0.1777 -0.0099 8 FE 3d2- 0.0204 -0.1146 0.1901 0.0397 -0.0114 0.0491 0.0920 0.0634 -0.0510 0.0617 9 FE 3d1- -0.0333 -0.0503 0.0611 0.0663 -0.0188 0.1077 -0.4221 -1.2037 0.1471 0.0732 10 FE 3d1- -0.0206 -0.0641 0.0831 0.0540 -0.0141 0.0545 -0.1007 -0.3083 -0.1016 -0.1287 11 FE 3d1- 0.0267 -0.1007 0.1689 0.0516 -0.0119 0.0269 0.0610 0.0677 -0.1516 0.0506 12 FE 4f3- -0.0010 0.0015 0.0018 -0.0009 -0.0034 -0.0003 0.0001 0.0001 -0.0016 0.0003 13 FE 4f2- 0.0029 -0.0016 -0.0003 0.0033 -0.0008 -0.0029 -0.0011 -0.0002 -0.0095 -0.0025 14 FE 4f1- 0.0015 0.0000 0.0002 -0.0010 0.0003 -0.0032 -0.0004 -0.0001 0.0040 0.0006 15 H2 1s -0.1115 -0.1162 0.0024 -0.0273 0.0165 -0.3415 -0.0350 -0.0452 0.0400 -0.5833 16 H2 1s -0.0308 0.0743 -0.1574 -0.0281 0.0108 -0.1445 -0.0702 -0.0642 0.1076 -0.6885 17 O1 2py 0.0360 -0.0231 0.0199 -0.5328 -0.2443 0.0554 0.0458 -0.0627 -0.6574 -0.1500 18 O1 2py 0.0259 -0.0118 0.0011 -0.4471 -0.2077 0.0499 0.0395 -0.0614 0.3956 0.1130 19 O1 2py -0.0206 0.0918 -0.1563 -0.1210 -0.0603 0.0041 -0.0387 -0.0415 0.1914 0.0517 20 O23 1s 0.5458 0.3076 0.0558 0.0437 -0.0082 -0.0686 -0.0826 -0.0672 -0.1984 -0.3889 21 O23 1s -0.6684 -0.2811 -0.1913 -0.1234 0.0238 0.1521 0.1285 0.0894 0.1005 0.2481 22 O23 2px -0.0463 0.0630 -0.0265 0.2780 -0.7079 0.2737 0.0065 0.1043 0.7713 -0.4320 23 O23 2px -0.0565 0.0554 -0.0433 0.2257 -0.5953 0.2239 0.0161 0.1048 -0.4098 0.0292 24 O23 2px 0.0040 -0.0066 0.0290 0.0430 -0.1623 0.0411 0.0306 0.0343 -0.1924 -0.0272 25 O23 2py -0.0070 0.0628 -0.0072 -0.1031 0.3715 0.6466 0.1035 0.0544 -0.0100 -1.0530 26 O23 2py -0.0449 0.0718 -0.0740 -0.0950 0.3157 0.5395 0.1070 0.0586 0.1150 0.2814 27 O23 2py -0.0345 0.1725 -0.2626 -0.0478 0.0952 0.0939 -0.0243 -0.0234 0.0713 0.0608 28 N1 1s 0.0264 -0.1004 0.1620 0.0279 -0.0068 0.0156 0.0216 0.0229 -0.0459 -0.0070 29 N1 2px -0.0679 0.2506 -0.4159 -0.0711 0.0125 -0.0378 -0.0728 -0.0607 0.1034 0.0090 30 N1 2px -0.0668 0.2602 -0.4296 -0.0622 0.0186 -0.0480 -0.1050 -0.0971 0.0662 -0.0548 31 N1 2py -0.1149 0.4282 -0.7098 -0.1150 0.0309 -0.0664 -0.1171 -0.1139 0.1675 0.0083 32 N1 2py -0.1540 0.5227 -0.8745 -0.1360 0.0314 -0.0689 -0.2018 -0.1803 0.1279 -0.0616 33 N1 2pz -0.0975 0.3568 -0.5914 -0.0856 0.0212 -0.0551 -0.0952 -0.0965 0.1035 0.0013 34 N1 2pz -0.1064 0.3882 -0.6461 -0.1270 0.0302 -0.0542 -0.1545 -0.1372 0.1953 -0.0496 35 N2 2py 0.0013 -0.0028 0.0051 0.0022 -0.0032 -0.0007 0.0044 -0.0044 -0.0060 -0.0037 36 N2 2py -0.0194 0.0365 -0.0658 -0.0132 0.0040 0.0073 -0.0102 -0.0060 0.0064 0.0168 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0131 0.0098 0.0074 0.0056 0.0036 0.0027 0.0022 0.0020 0.0019 0.0015 1 FE 2py 0.0000 0.0706 -0.0403 0.0550 0.0203 -0.1271 0.0045 0.0116 -0.0096 0.0476 2 FE 2py 0.0002 0.6206 -0.3650 0.5235 0.2057 -1.4042 0.0720 0.1324 -0.1160 0.6561 3 FE 2py -0.0001 -0.3886 0.3006 -0.4662 -0.2103 1.7374 -0.0697 -0.1673 0.1608 -0.9466 4 FE 2py 0.0037 -0.8441 0.4618 -0.4942 0.5549 -0.6217 -0.4261 -0.4309 -0.1172 0.5922 5 FE 2py 0.0019 -0.1215 -0.2078 0.0234 -0.3747 -0.0643 0.0025 0.0593 -0.0449 0.0952 6 FE 3d2- 0.0013 -0.3860 -0.0072 0.6722 0.0951 0.1809 0.0094 0.0194 0.0031 0.1007 7 FE 3d2- -0.0009 0.5992 0.1519 -1.4768 -0.0489 -0.5601 0.0309 0.0360 -0.0228 -0.2343 8 FE 3d2- 0.0026 0.2351 -0.2630 0.1018 -0.0013 0.3471 0.0591 0.1309 0.0060 0.6888 9 FE 3d1- -0.0004 -0.1276 -0.7351 -0.0823 -0.0199 0.1067 -0.0460 -0.0688 0.0106 0.0260 10 FE 3d1- -0.0009 0.2286 1.4994 -0.0170 0.3328 -0.4203 0.2302 0.3379 -0.0409 0.0561 11 FE 3d1- -0.0032 0.0502 -0.0411 0.1098 -0.0962 0.3425 0.1331 0.2027 0.0237 0.5491 12 FE 4f3- -0.0211 0.0075 -0.0058 0.0120 0.0071 -0.0619 -0.8367 0.6559 0.9276 -0.0288 13 FE 4f2- 0.0006 -0.0195 0.0040 -0.0331 0.0089 -0.0298 1.0909 0.2981 0.7620 -0.1944 14 FE 4f1- -0.0003 -0.0043 -0.0263 -0.0163 0.0174 0.0112 0.0648 1.0988 -0.7327 -0.4137 15 H2 1s 0.0000 0.1282 0.0600 0.2160 -0.0541 -0.3588 -0.1682 -0.3873 0.0564 -1.1838 16 H2 1s -0.0002 0.1136 0.0425 0.1380 0.0404 -0.3139 -0.2150 -0.4800 0.1043 -0.6927 17 O1 2py 0.5477 -0.1872 -0.0520 -0.2539 -0.0162 -0.0908 -0.0208 -0.0141 0.0003 0.0233 18 O1 2py -0.5155 0.2092 0.1308 0.4590 0.0272 0.2167 0.0569 0.0692 0.0050 -0.0478 19 O1 2py -0.3295 0.1516 0.1605 0.1717 0.1209 0.0061 0.1137 -0.0164 0.0183 -0.3063 20 O23 1s 0.0018 1.0331 0.2112 0.2082 -0.5363 1.1408 -0.2248 -0.1560 -0.0309 0.4622 21 O23 1s 0.0036 0.1294 -0.0616 0.1799 -0.4747 1.1398 -0.4651 -0.3600 -0.1152 0.6897 22 O23 2px 0.9246 -0.0007 -0.1029 0.2054 0.0729 0.0693 0.0796 0.1476 -0.0049 0.2121 23 O23 2px -0.8737 -0.0962 -0.1799 -0.2083 -0.1694 -0.1921 -0.3127 -0.5347 0.0480 -0.7098 24 O23 2px -0.5583 0.0333 -0.1163 -0.0475 0.0039 0.0993 -0.0201 -0.1613 -0.0519 0.0885 25 O23 2py -0.5355 -0.3838 -0.2844 -0.1610 0.0935 -0.0620 0.1197 0.2074 -0.0327 0.4146 26 O23 2py 0.5066 0.2607 -0.0474 0.5675 -0.2386 0.1030 -0.4374 -0.7779 0.1018 -1.3256 27 O23 2py 0.3208 0.3658 0.1195 0.2613 0.2513 0.1648 -0.0179 -0.1474 0.1865 -0.4650 28 N1 1s 0.0003 0.0750 -0.0652 -0.0007 0.3478 0.0629 -0.0107 -0.0256 0.0050 -0.0957 29 N1 2px -0.0191 -0.0932 0.1584 -0.1013 -0.5521 -0.1625 0.0248 0.0490 -0.0072 0.1386 30 N1 2px 0.0100 -0.0782 0.4224 -0.3123 0.9811 -0.0397 -0.0915 -0.0858 0.0599 -0.1380 31 N1 2py 0.0095 -0.2213 0.3350 -0.0929 -0.9613 -0.3043 0.0307 0.0848 -0.0302 0.2929 32 N1 2py -0.0070 0.1687 0.6385 -0.4892 1.7479 0.0815 -0.0422 -0.1194 -0.0092 -0.1949 33 N1 2pz -0.0006 -0.1804 0.2857 -0.0629 -0.7672 -0.2089 0.0418 0.1031 -0.0303 0.2793 34 N1 2pz 0.0004 0.0705 0.4950 -0.4432 1.4137 -0.0544 -0.0963 -0.0790 -0.0486 -0.0926 35 N2 2py -0.0105 -0.0306 0.0306 0.0403 -0.0034 -0.0110 -0.0048 0.0003 -0.0070 0.0270 36 N2 2py 0.0072 0.1517 -0.0466 0.0246 0.0255 0.0714 0.0002 0.0611 0.0115 0.0206 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0038 0.0005 -0.0008 -0.0005 0.0057 0.0003 -0.0043 0.0049 -0.0176 -0.0045 2 FE 2py -0.1338 0.0948 -0.0557 -0.0096 0.1334 0.0008 0.1857 0.1443 0.1363 0.0156 3 FE 2py 0.2457 -0.2168 0.0452 0.0197 -0.2732 -0.0057 -0.3373 -0.3513 -0.2991 -0.0346 4 FE 2py -2.1199 1.4513 0.7661 -0.0113 0.0035 0.0600 0.4778 1.2722 0.4296 0.4890 5 FE 2py 0.1345 0.1435 -0.1269 -0.0277 -0.1079 0.0628 0.6537 1.0168 -0.7548 -0.7728 6 FE 3d2- -0.0821 -0.0164 0.1425 0.0012 -0.0405 0.0116 0.0317 0.1392 -0.1092 -0.0091 7 FE 3d2- 0.5629 -0.0359 -0.6686 -0.0103 0.2711 -0.0573 -0.0220 -0.6521 0.6103 0.0638 8 FE 3d2- -0.3787 -0.8556 1.6683 0.0097 -0.5666 0.2122 -0.5439 2.1914 -3.5588 -0.4216 9 FE 3d1- -0.3350 0.0209 0.0239 0.0048 -0.0632 -0.0017 -0.0975 -0.0591 0.0310 -0.0355 10 FE 3d1- 1.5595 -0.2702 -0.2942 -0.0327 0.4830 -0.0009 0.4691 0.2311 -0.0770 0.1938 11 FE 3d1- -0.7648 -0.9538 -0.9028 0.0709 -1.0307 -0.1377 -0.1289 -2.4389 0.4859 0.0363 12 FE 4f3- -0.0072 0.0060 -0.0032 0.0070 0.0009 -0.0574 -0.0014 0.0074 0.0000 -0.0013 13 FE 4f2- -0.2614 0.1797 0.0200 -0.0026 0.0091 0.0016 0.0073 0.0759 0.0222 -0.0180 14 FE 4f1- -0.2338 0.1143 0.1166 0.0040 -0.0248 0.0021 -0.0213 0.0198 0.0258 0.0269 15 H2 1s -0.7569 -0.8686 -0.2482 -0.0111 -0.0766 0.0231 0.0350 0.1910 -0.6394 -0.5811 16 H2 1s 0.1100 2.1892 1.3513 0.1333 -1.7273 -0.0147 -1.1052 -0.9956 0.4634 2.4580 17 O1 2py -0.0276 -0.1063 0.2591 0.1679 0.1157 -0.1741 -0.2446 0.0980 0.1089 -0.0344 18 O1 2py 0.1336 0.1674 -0.7349 -0.4056 -0.3228 0.4584 0.6951 -0.4561 -0.2336 0.1557 19 O1 2py 0.3176 -0.3998 -0.2753 0.7895 0.2470 -1.3890 -0.9805 -1.4410 1.9245 0.1453 20 O23 1s -1.4755 0.6719 0.2244 -0.0599 1.0976 0.0213 0.2910 1.0512 1.1450 -0.0262 21 O23 1s -2.4823 1.4282 0.2632 -0.1519 2.6104 0.0543 0.8771 2.5785 2.6278 -0.4050 22 O23 2px 0.2085 -0.1723 -0.4017 0.2726 0.1290 -0.3283 0.3228 -0.0361 -0.0157 0.0612 23 O23 2px -1.0460 0.6266 1.3007 -0.6553 -0.4657 0.9146 -1.0108 0.4068 -0.0925 -0.1826 24 O23 2px -0.5115 0.0515 0.6492 1.3339 -0.5863 -2.1354 0.2945 1.1481 -1.8456 1.3708 25 O23 2py 0.3028 -0.5000 -0.1514 -0.1891 0.4515 0.1739 0.0848 0.0378 0.1983 0.0381 26 O23 2py -1.5371 1.3922 0.7262 0.4791 -1.4482 -0.4507 -0.4057 0.0514 -0.6485 -0.0069 27 O23 2py -0.2698 -0.6466 0.6672 -0.6868 -0.4788 1.2274 -1.3226 -1.5372 0.7100 2.6664 28 N1 1s 0.0545 0.0015 -0.0421 -0.0013 0.0157 -0.0004 -0.0114 -0.0147 -0.1247 1.0111 29 N1 2px -0.0319 -0.2911 0.4499 0.8596 -0.2711 0.6710 0.6116 -0.0700 0.1792 -0.4965 30 N1 2px -0.2134 0.2688 -0.2943 0.5074 0.0082 0.7019 0.8130 -0.9328 1.2760 0.9970 31 N1 2py -0.1669 -0.0311 0.3168 -0.4762 0.3588 -0.4333 0.1162 -0.5180 -0.6181 -0.1147 32 N1 2py 0.1158 0.4172 0.0988 -0.3051 0.8373 -0.5070 0.2495 -0.2723 0.1540 0.4852 33 N1 2pz -0.0476 -0.1929 -0.5713 -0.0080 -0.6402 0.0680 -0.6113 0.6364 0.2447 0.7817 34 N1 2pz 0.0751 0.3617 -0.1248 -0.0367 0.2023 0.0816 -0.6823 1.1649 0.3251 -0.8641 35 N2 2py -0.0583 0.2406 -0.2710 0.4703 0.4955 0.3710 -0.4453 -0.2375 -0.4555 0.3761 36 N2 2py 0.2367 -0.0161 0.2699 0.2640 0.4744 0.5085 -0.5443 0.5972 -1.0158 -0.6259 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0738 -0.0023 0.0630 0.1055 1.7334 0.3020 2 FE 2py -0.0198 0.0001 0.0103 0.0203 1.1810 0.2201 3 FE 2py 0.1116 -0.0035 0.0621 0.1004 -0.6834 -0.1488 4 FE 2py -0.4228 -0.0223 0.4065 -0.5828 0.0177 1.4672 5 FE 2py -0.2931 0.0152 -0.3422 -0.2966 0.7308 -3.7490 6 FE 3d2- -0.0371 -0.0005 -0.0010 0.0022 -0.0008 0.0013 7 FE 3d2- 0.2002 0.0053 -0.0455 -0.0289 0.0268 -0.0177 8 FE 3d2- 0.0486 -0.0781 1.2792 1.0578 -0.4228 1.0050 9 FE 3d1- -0.0160 -0.0001 0.0052 -0.0043 -0.0045 -0.0065 10 FE 3d1- 0.1238 0.0030 -0.0588 0.0446 0.0502 0.0178 11 FE 3d1- -0.6484 -0.0019 0.1059 0.1475 -0.1101 0.4241 12 FE 4f3- 0.0005 0.0366 0.0009 -0.0006 -0.0014 -0.0006 13 FE 4f2- 0.0163 0.0010 -0.0122 -0.0041 -0.0004 0.0073 14 FE 4f1- -0.0165 -0.0004 0.0005 0.0028 -0.0033 0.0041 15 H2 1s -0.3545 0.0340 -0.6420 0.2414 -0.0293 -0.0602 16 H2 1s 1.4541 -0.1943 3.6577 -1.1392 -0.4893 1.4948 17 O1 2py 0.0081 -0.0084 -0.0176 -0.0119 -0.0046 0.0284 18 O1 2py -0.0757 -0.0164 0.0505 0.0632 0.0272 -0.1993 19 O1 2py 0.3030 0.4166 -0.2437 -0.4922 -0.1673 0.9921 20 O23 1s -0.0163 0.0228 -0.4274 -0.3405 0.1185 -0.2223 21 O23 1s -0.2192 0.0936 -1.7428 -0.8944 0.5021 -0.8355 22 O23 2px 0.0001 -0.0140 0.0006 0.0172 0.0328 -0.0283 23 O23 2px 0.0559 -0.0386 0.1521 -0.1597 -0.1309 0.2649 24 O23 2px 0.4667 0.5564 2.4545 0.1504 -0.4467 1.5443 25 O23 2py 0.0157 0.0103 -0.0316 0.0054 0.0476 0.0077 26 O23 2py -0.0531 -0.0045 0.3696 -0.1482 -0.1726 0.0611 27 O23 2py 1.4188 -0.5894 3.6350 -0.7337 -1.1069 4.6585 28 N1 1s 1.4077 0.0667 -1.1680 -0.1320 0.0192 -0.2711 29 N1 2px 0.6496 1.0099 0.0737 0.1206 -0.0321 0.0463 30 N1 2px -0.8967 -1.7602 -0.3582 -0.4964 0.1584 -0.0157 31 N1 2py 0.1881 -0.5712 -0.1870 -0.7728 0.0749 -0.1029 32 N1 2py -0.0482 1.0153 0.1776 1.6945 -0.3192 1.1262 33 N1 2pz -0.3884 0.0052 -0.1876 0.7363 0.0334 -0.2110 34 N1 2pz 0.9009 -0.0104 0.3330 -1.5383 -0.1520 1.2118 35 N2 2py -0.4754 0.5849 -0.0636 -0.4875 0.0648 -0.0934 36 N2 2py 0.7637 -1.0416 0.2325 1.2700 -0.2952 0.5798 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9968 1.9905 1.9893 1.9874 1.9857 1.9763 1.9741 1.6899 1.0377 0.8115 1 FE 1s -0.5919 -0.0273 -0.0801 0.0325 -0.1323 -0.0299 -0.0948 -0.0005 0.0003 0.0064 2 FE 1s -1.0452 -0.0506 -0.1503 0.0621 -0.2568 -0.0596 -0.1901 -0.0014 0.0004 0.0106 3 FE 1s -0.6839 -0.0414 -0.1230 0.0491 -0.2025 -0.0510 -0.1645 -0.0004 0.0013 0.0305 4 FE 1s -0.0341 -0.0329 -0.0965 0.0335 -0.1136 0.1478 0.5066 0.0052 -0.0055 -0.1596 5 FE 1s -0.0381 0.1603 0.4695 -0.1651 0.6164 -0.2673 -0.8661 -0.0059 0.0004 0.0809 6 FE 1s 0.0171 -0.0166 -0.0562 0.0233 -0.1064 0.0030 0.0155 0.0001 -0.0003 -0.0079 7 FE 2px 0.0002 -0.1137 0.0310 -0.0975 -0.0197 -0.0380 0.0116 0.0026 -0.0003 0.0000 8 FE 2px 0.0010 -0.7506 0.2036 -0.6505 -0.1311 -0.2604 0.0793 0.0186 -0.0023 -0.0001 9 FE 2px 0.0004 -0.3852 0.1005 -0.3631 -0.0711 -0.1151 0.0346 -0.0068 -0.0039 0.0002 10 FE 2px -0.0006 -0.0080 -0.0014 -0.0423 -0.0071 0.2014 -0.0600 -0.1007 -0.0006 0.0007 11 FE 2px 0.0017 -0.2259 0.1351 0.3477 0.0432 0.0112 -0.0050 0.1027 0.0140 -0.0005 12 FE 2pz -0.0025 0.0499 0.1180 -0.0022 -0.0905 0.0059 0.0240 0.0000 0.0000 0.0006 13 FE 2pz -0.0160 0.3303 0.7792 -0.0131 -0.6045 0.0403 0.1645 0.0000 -0.0001 0.0040 14 FE 2pz -0.0008 0.1654 0.3817 0.0054 -0.3701 0.0251 0.0980 0.0000 -0.0003 -0.0061 15 FE 2pz -0.0675 0.0995 0.3228 -0.1246 0.5404 -0.1010 -0.3567 -0.0025 0.0047 0.1428 16 FE 2pz -0.0409 0.0232 0.0853 -0.0378 0.1873 0.0298 0.0868 0.0008 0.0006 0.0078 17 FE 3d0 0.0010 0.0059 0.0149 -0.0049 0.0097 -0.0263 -0.0951 0.0038 -0.0345 -1.2695 18 FE 3d0 0.0022 0.0016 0.0020 0.0011 -0.0126 -0.0096 -0.0334 0.0013 -0.0095 -0.3751 19 FE 3d0 0.0563 -0.0820 -0.2628 0.1019 -0.4374 0.0746 0.2600 0.0016 -0.0015 -0.0695 20 FE 3d1+ 0.0000 -0.0367 0.0233 0.0755 0.0102 -0.0848 0.0262 -0.9366 -0.8377 0.0190 21 FE 3d1+ 0.0015 -0.0518 0.0327 0.0891 0.0132 -0.0480 0.0162 -0.2916 -0.2466 0.0062 22 FE 3d1+ 0.0015 -0.2188 0.1321 0.3515 0.0435 -0.0734 0.0201 0.2162 0.0310 -0.0006 23 FE 3d2+ 0.0000 0.0207 -0.0150 -0.0574 -0.0087 0.1033 -0.0331 0.8326 -0.9319 0.0277 24 FE 3d2+ -0.0010 0.0319 -0.0213 -0.0635 -0.0100 0.0563 -0.0184 0.2521 -0.2706 0.0090 25 FE 3d2+ 0.0001 -0.0230 0.0125 0.0251 0.0024 0.0532 -0.0159 -0.0248 0.0105 0.0003 26 FE 4f0 0.0002 -0.0007 -0.0003 0.0013 -0.0003 0.0010 0.0036 0.0002 0.0001 -0.0008 27 FE 4f1+ 0.0001 -0.0014 0.0017 -0.0011 -0.0018 -0.0012 0.0007 0.0006 -0.0001 0.0000 28 FE 4f2+ -0.0001 0.0019 0.0002 -0.0001 0.0006 -0.0025 0.0007 0.0005 -0.0003 0.0001 29 FE 4f3+ 0.0000 -0.0010 -0.0017 -0.0001 0.0003 0.0008 0.0031 0.0000 0.0000 -0.0006 30 O1 2pz -0.0209 -0.0564 -0.0095 -0.0565 0.0098 0.5324 0.1765 -0.1021 0.0188 -0.0516 31 O1 2pz -0.0162 -0.0658 0.0038 -0.0183 0.0120 0.4368 0.1430 -0.1045 0.0175 -0.0415 32 O1 2pz 0.0330 0.0430 -0.2341 -0.1044 -0.2919 0.1186 0.1890 -0.0810 -0.0126 -0.0369 33 O23 2pz -0.0390 0.0283 -0.0578 0.0563 0.0602 -0.2591 0.7442 0.1050 -0.0236 -0.1024 34 O23 2pz -0.0309 0.0429 -0.0590 0.0173 0.0458 -0.2145 0.6071 0.1063 -0.0211 -0.0816 35 O23 2pz 0.0688 -0.2088 -0.2850 0.2983 -0.5176 0.0647 0.4219 0.0837 0.0105 -0.0740 36 N1 1s -0.0215 -0.0361 0.1108 0.0614 0.1336 -0.0094 -0.0258 0.0198 0.0027 0.0073 37 N1 2px 0.0473 0.0840 -0.2662 -0.1491 -0.3304 0.0327 0.0643 -0.0591 -0.0175 -0.0146 38 N1 2px 0.0461 0.2186 -0.3471 -0.3437 -0.3536 -0.0020 0.0996 -0.1598 -0.0182 -0.0231 39 N1 2py 0.0818 0.1582 -0.4674 -0.2702 -0.5729 0.0317 0.1186 -0.0999 -0.0047 -0.0262 40 N1 2py 0.0810 0.1356 -0.4586 -0.2430 -0.5699 0.0707 0.1496 -0.1418 -0.0170 -0.0400 41 N1 2pz 0.0660 0.1320 -0.3761 -0.2243 -0.4601 0.0233 0.0836 -0.0808 -0.0150 -0.0335 42 N1 2pz 0.0747 0.1609 -0.4423 -0.2795 -0.5239 0.0591 0.1350 -0.1581 -0.0193 -0.0240 43 N2 1s -0.0115 0.0717 0.0022 -0.1045 0.0502 -0.0019 -0.0136 -0.0199 -0.0024 0.0039 44 N2 2px -0.0505 0.3499 0.0068 -0.5198 0.2475 -0.0141 -0.0688 -0.1165 -0.0117 0.0160 45 N2 2px -0.0504 0.4013 -0.0206 -0.5967 0.2393 -0.0177 -0.0916 -0.2040 -0.0223 0.0246 46 N2 2pz 0.0354 -0.2497 0.0001 0.3704 -0.1706 0.0119 0.0412 0.0811 0.0138 -0.0177 47 N2 2pz 0.0402 -0.2995 0.0054 0.4476 -0.1903 0.0019 0.0742 0.1588 0.0183 -0.0129 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0230 0.0177 0.0112 0.0095 0.0073 0.0050 0.0049 0.0040 0.0036 0.0034 1 FE 1s 0.2111 0.0027 0.0084 -0.1406 0.0048 0.2734 0.2734 -0.1138 -0.0224 0.1276 2 FE 1s 0.5778 0.0071 0.0302 -0.4290 0.0180 0.9607 0.9668 -0.4640 -0.0766 0.4729 3 FE 1s 0.1590 0.0031 -0.0137 -0.0232 -0.0084 -0.3164 -0.3376 0.3817 0.0053 -0.1780 4 FE 1s -1.9551 -0.0298 -0.0642 1.6383 -0.0522 -2.7867 -2.7056 0.3461 0.4989 -2.0536 5 FE 1s 3.4551 0.0825 0.0626 -5.0758 -0.1223 -3.1823 -2.9967 -2.9610 -1.2592 6.1526 6 FE 1s 0.0588 0.0032 -0.0021 -0.2212 -0.0153 -0.4257 -0.4067 -0.1944 -0.0175 0.1148 7 FE 2px 0.0008 -0.0448 -0.0131 0.0004 0.0360 0.0841 -0.0865 0.0011 0.0493 0.0127 8 FE 2px 0.0066 -0.3717 -0.1105 0.0043 0.3313 0.8131 -0.8384 0.0121 0.5082 0.1327 9 FE 2px -0.0031 0.1203 0.0663 -0.0082 -0.2405 -0.7660 0.7892 -0.0198 -0.5600 -0.1499 10 FE 2px -0.0131 0.9604 0.5973 0.0196 -0.6582 -1.0756 1.0733 -0.0001 -1.2543 -0.2491 11 FE 2px -0.0021 -0.0280 -0.2599 -0.0020 -0.2163 -0.3813 0.3975 0.0191 0.3123 0.0814 12 FE 2pz -0.0041 0.0005 0.0004 -0.0812 -0.0031 -0.0694 -0.0657 -0.0573 0.0009 0.0219 13 FE 2pz -0.0371 0.0047 0.0036 -0.7102 -0.0288 -0.6726 -0.6365 -0.5817 0.0076 0.2339 14 FE 2pz -0.0426 -0.0053 -0.0031 0.4931 0.0241 0.6076 0.5714 0.5201 -0.0001 -0.2726 15 FE 2pz 0.5449 0.0002 0.0119 1.2987 0.0755 2.3611 2.2831 1.3655 0.2076 -1.2247 16 FE 2pz -0.5885 -0.0167 -0.0091 1.1338 0.0392 1.0387 0.9845 0.7729 0.2000 -1.0228 17 FE 3d0 -0.1473 -0.0019 0.0055 -0.3658 0.0045 0.0704 0.0586 0.7252 -0.0510 0.1030 18 FE 3d0 0.0668 0.0024 -0.0113 0.5827 -0.0133 -0.2622 -0.2319 -1.8272 0.1284 -0.2526 19 FE 3d0 -0.6117 -0.0081 -0.0141 0.3253 -0.0221 -0.6844 -0.6659 -0.1580 0.0618 -0.2411 20 FE 3d1+ -0.0022 -0.0314 -0.6015 0.0008 -0.5916 0.0707 -0.0532 -0.0016 -0.1318 -0.0197 21 FE 3d1+ 0.0045 0.0897 1.3670 0.0000 1.1845 0.0424 -0.0854 -0.0038 0.2404 0.0299 22 FE 3d1+ 0.0029 -0.3936 -0.5788 -0.0147 0.2588 0.1088 -0.1176 0.0005 0.2597 0.0716 23 FE 3d2+ 0.0025 -0.1374 0.5843 0.0124 -0.5447 0.1459 -0.1418 0.0065 0.1110 0.0225 24 FE 3d2+ -0.0022 0.0800 -1.2172 -0.0223 0.9084 -0.4325 0.4358 -0.0090 -0.2060 -0.0396 25 FE 3d2+ -0.0013 0.2104 0.0376 -0.0040 0.0745 -0.1131 0.1015 0.0062 -0.0505 -0.0020 26 FE 4f0 -0.0069 0.0006 0.0012 -0.0011 -0.0019 -0.0106 -0.0059 -0.1269 0.0139 -0.0294 27 FE 4f1+ 0.0002 -0.0048 -0.0010 0.0047 0.0073 -0.0195 0.0342 0.0103 0.0035 -0.0039 28 FE 4f2+ 0.0011 -0.0051 0.0046 0.0058 0.0003 0.0020 0.0092 0.0254 -0.0189 0.0014 29 FE 4f3+ -0.0050 0.0028 0.0012 -0.0093 -0.0043 0.0109 0.0305 -0.0722 0.0037 -0.0218 30 O1 2pz 0.4558 -0.6837 0.1058 0.1730 0.0480 -0.3634 0.0789 0.2053 -0.0422 -0.0009 31 O1 2pz -0.1606 0.4000 0.1622 -0.1940 0.0464 0.7874 -0.1391 -0.3603 0.2021 0.0592 32 O1 2pz -0.5308 0.1372 0.1690 0.3546 0.1622 0.8219 -0.2854 0.0354 0.3517 -0.5654 33 O23 2pz 0.8848 0.6986 -0.1202 0.3486 -0.0504 -0.0707 -0.5040 0.4051 0.0223 0.0253 34 O23 2pz -0.3087 -0.4030 -0.1425 -0.3889 -0.0381 0.2130 1.1250 -0.7055 -0.1960 -0.0041 35 O23 2pz -1.0645 -0.1678 -0.1821 0.6962 -0.1420 0.0077 1.0606 0.0814 0.0285 -1.2290 36 N1 1s 0.0867 -0.0292 -0.0038 -0.1580 0.0226 0.0508 -0.0811 -0.0295 -0.1310 -0.3139 37 N1 2px -0.1898 0.1077 0.0565 0.2814 0.0410 -0.1230 0.1360 0.0822 0.2258 0.4724 38 N1 2px -0.2262 0.0176 0.4507 0.2742 0.0416 0.1080 -0.1159 0.1359 -0.3388 -1.0826 39 N1 2py -0.3275 0.0904 0.0978 0.4892 -0.1244 -0.1727 0.2001 0.1408 0.3704 0.8136 40 N1 2py -0.3925 0.1723 0.4460 0.4680 0.1282 0.1554 -0.1740 0.2403 -0.5228 -1.8405 41 N1 2pz -0.2405 0.0838 0.0694 0.4794 -0.0146 -0.1773 0.1723 -0.0094 0.3034 0.6834 42 N1 2pz -0.3142 0.1665 0.5001 0.2277 0.0386 0.2023 0.0117 0.1098 -0.4945 -1.5566 43 N2 1s 0.0421 0.0311 0.0025 -0.0770 -0.0278 -0.0674 0.0622 -0.0009 0.2211 -0.0918 44 N2 2px 0.1847 0.1398 0.1087 -0.2719 -0.1055 -0.2128 0.2300 -0.0333 0.7111 -0.2664 45 N2 2px 0.2280 0.1728 0.6379 -0.2719 0.1320 0.1610 -0.2155 -0.2040 -1.2448 0.7191 46 N2 2pz -0.1173 -0.0886 -0.0672 0.2340 0.0267 0.1579 -0.1810 -0.0374 -0.4984 0.1985 47 N2 2pz -0.1571 -0.1767 -0.5128 0.1099 -0.0348 -0.0128 0.1605 0.1035 0.9446 -0.5095 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0005 0.0005 1 FE 1s -0.0449 -0.1532 -0.3138 0.0279 0.3039 -0.0340 0.6866 0.0047 -0.0259 -0.0026 2 FE 1s -0.1925 -0.6579 -1.3420 0.1111 1.3593 -0.1509 3.4565 0.0234 -0.1178 -0.0126 3 FE 1s 0.1738 0.5821 1.1528 -0.0609 -1.3627 0.1466 -4.3781 -0.0219 -0.0133 0.0141 4 FE 1s 0.0541 0.1389 0.2742 -0.1659 0.9910 -0.0816 7.7093 0.0893 -0.9891 -0.0293 5 FE 1s 0.6578 2.5814 5.9241 -1.2162 -2.0967 0.3062 9.8289 0.0969 1.4496 -0.0306 6 FE 1s 0.0734 0.2310 0.4614 -0.0815 -0.0703 0.0155 1.1545 0.0507 -0.7906 -0.0099 7 FE 2px -0.0191 0.0116 0.0040 0.0081 -0.0014 -0.0878 -0.0007 0.0096 0.0003 0.0023 8 FE 2px -0.1883 0.1258 0.0560 0.1010 -0.0187 -1.1388 -0.0026 0.1374 -0.0021 0.1273 9 FE 2px 0.2875 -0.1908 -0.0796 -0.1398 0.0277 1.6555 0.0034 -0.3534 -0.0021 -0.2348 10 FE 2px -0.7966 0.5300 0.1106 0.2364 -0.0510 -3.4009 -0.0007 2.9419 0.0815 0.9415 11 FE 2px -0.0407 0.0632 0.0091 -0.0222 -0.0172 -0.4299 0.0286 0.0276 -0.0422 0.4037 12 FE 2pz -0.0109 -0.0370 -0.0796 0.0163 0.0310 -0.0051 -0.0356 0.0001 -0.0007 0.0001 13 FE 2pz -0.1356 -0.4498 -0.9334 0.1930 0.3882 -0.0570 -0.5947 -0.0048 0.0532 0.0035 14 FE 2pz 0.1703 0.6141 1.3319 -0.2870 -0.5421 0.0770 1.1332 0.0075 -0.0282 -0.0052 15 FE 2pz -0.3057 -1.4441 -3.6699 0.9032 1.0078 -0.1723 -7.3130 -0.0153 -0.7355 0.0295 16 FE 2pz -0.1858 -0.6961 -1.5575 0.3214 0.4186 -0.0628 -3.1009 -0.0652 0.5570 0.0200 17 FE 3d0 0.0358 0.0004 -0.1419 0.0554 0.1144 -0.0052 -0.2037 0.0077 -0.2017 0.0002 18 FE 3d0 -0.0876 0.0635 0.5749 -0.2085 -0.3562 0.0210 1.0668 -0.0302 0.8217 0.0001 19 FE 3d0 0.1234 0.3470 0.6412 -0.1145 0.0883 0.0202 1.5771 0.1174 -2.5066 -0.0414 20 FE 3d1+ -0.0186 0.0036 0.0101 0.0187 0.0021 -0.1379 -0.0027 0.0373 0.0047 -0.1793 21 FE 3d1+ 0.0983 -0.0433 -0.0390 -0.0643 0.0001 0.6059 0.0148 -0.2341 -0.0236 0.6999 22 FE 3d1+ 0.3296 -0.2124 0.0441 -0.0563 0.0039 0.1930 -0.0124 -2.6119 -0.1137 -3.3201 23 FE 3d2+ 0.0190 -0.0179 0.0016 0.0015 0.0017 0.1144 0.0024 0.0131 -0.0023 -0.1766 24 FE 3d2+ -0.0770 0.0683 0.0004 -0.0007 -0.0091 -0.4538 -0.0120 0.0306 0.0170 0.6603 25 FE 3d2+ -0.0865 0.0349 0.0254 0.0550 0.0071 -0.1002 0.0128 0.9202 -0.0124 -2.4976 26 FE 4f0 0.3688 0.6214 0.3392 0.0694 1.1386 0.0104 -0.2063 -0.0038 0.0588 0.0021 27 FE 4f1+ 0.5188 -0.9141 0.5600 0.7381 0.1200 -0.1085 -0.0045 0.0736 0.0059 0.0473 28 FE 4f2+ -1.0836 0.1589 0.2595 0.7908 0.1399 0.2439 0.0025 -0.1524 -0.0043 0.0121 29 FE 4f3+ 0.5677 0.6709 -0.4792 0.8732 -0.4521 0.0219 0.1160 -0.0121 0.0887 0.0015 30 O1 2pz -0.0474 0.0143 -0.0717 0.0247 0.0528 -0.1289 -0.0028 0.3035 0.2111 -0.0390 31 O1 2pz 0.1998 -0.0960 0.0665 -0.0601 -0.1222 0.6293 -0.3584 -1.0704 -0.6224 0.0439 32 O1 2pz -0.0089 -0.2153 -0.2766 0.0240 0.1382 0.8588 -0.6993 0.3990 -0.1369 0.7482 33 O23 2pz 0.0581 -0.0761 -0.1449 0.0220 0.1139 0.1196 0.0173 -0.3362 0.3594 0.0414 34 O23 2pz -0.2080 0.1876 0.1822 0.0533 -0.2680 -0.6072 -0.7849 1.1558 -1.0382 -0.0485 35 O23 2pz -0.1544 -0.2243 -0.4547 0.0202 0.2122 -0.9088 -1.2937 -0.4323 -0.5410 -0.7699 36 N1 1s -0.0007 0.0065 0.0308 -0.0118 -0.0062 0.0273 0.0625 -0.0049 -0.0075 -0.0117 37 N1 2px -0.0274 -0.0087 -0.0793 0.0302 0.0501 -0.1525 -0.0190 0.6004 0.3117 -0.4461 38 N1 2px -0.0647 -0.1238 -0.3609 0.0678 0.2205 0.0372 0.0159 0.6927 -0.3779 0.9451 39 N1 2py -0.0085 -0.0394 -0.1431 0.0298 0.0874 -0.1171 -0.0251 -0.3637 0.4653 0.5161 40 N1 2py -0.0955 -0.2270 -0.5815 0.1274 0.3842 -0.2440 0.0083 0.2284 -0.7056 -0.7207 41 N1 2pz -0.0155 -0.0498 -0.1468 0.0363 0.0709 -0.1109 -0.1242 -0.3219 -0.5600 -0.3720 42 N1 2pz -0.1779 -0.2137 -0.4763 0.0957 0.1953 -0.3208 -0.0895 0.3418 0.2897 0.4492 43 N2 1s -0.0022 0.0075 0.0222 -0.0061 -0.0057 -0.0329 0.0304 0.0047 -0.0038 0.0099 44 N2 2px -0.0238 0.0504 0.1028 -0.0174 -0.0628 -0.1782 0.0103 0.0234 -0.2763 0.2241 45 N2 2px -0.0036 0.1613 0.3344 -0.0466 -0.2129 -0.0931 -0.0063 0.4998 0.4220 -0.1337 46 N2 2pz 0.0046 -0.0409 -0.0888 0.0195 0.0442 0.1068 -0.0619 0.3600 -0.2566 0.3755 47 N2 2pz 0.0371 -0.1724 -0.2454 -0.0074 0.0949 0.2456 -0.0408 -0.3724 0.1104 -0.4351 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0128 0.0029 0.0873 -0.0016 -0.1263 -0.0001 0.0002 -0.0145 0.0000 -0.0063 2 FE 1s -0.0711 0.0190 0.5685 -0.0113 -0.9494 0.0394 -0.0112 0.2585 -0.0030 0.0477 3 FE 1s 0.0940 -0.0393 -1.0371 0.0099 1.4313 0.0718 0.0173 -0.4976 0.0059 -0.1139 4 FE 1s -0.2135 0.0541 1.8144 -0.0612 -4.2187 -1.8015 -0.0283 1.5405 0.0324 -1.0539 5 FE 1s 0.4275 -0.2375 -7.1299 0.7363 36.8771 -2.1187 0.4526 -12.7020 -0.1032 3.8018 6 FE 1s -0.0068 0.0034 0.0889 0.0438 1.5327 -1.6023 0.0423 -0.5810 -0.0132 0.5287 7 FE 2px -0.0114 -0.0001 -0.0003 -0.0169 0.0002 0.0005 -0.0152 0.0002 0.0536 0.0046 8 FE 2px 0.3674 -0.0955 0.0013 0.1963 -0.0103 0.0031 0.0248 0.0009 0.0060 -0.0009 9 FE 2px -0.6912 0.2377 -0.0047 -0.4586 0.0214 -0.0060 -0.0924 -0.0020 0.0543 0.0083 10 FE 2px 3.1061 -1.4668 0.0330 2.7298 -0.1164 0.0357 0.9469 0.0169 -0.3304 -0.0511 11 FE 2px 1.7377 0.0646 -0.0080 0.9450 -0.0167 -0.0223 -0.9733 -0.0346 -0.7458 -0.0143 12 FE 2pz 0.0010 0.0000 0.0050 0.0016 0.0425 -0.0618 0.0034 -0.0221 -0.0022 0.0920 13 FE 2pz 0.0065 -0.0072 -0.1207 -0.0072 -0.1920 0.1683 -0.0010 -0.0188 -0.0002 0.0166 14 FE 2pz -0.0123 0.0179 0.3312 0.0192 0.4097 -0.4642 0.0067 0.0303 -0.0026 0.0790 15 FE 2pz 0.0879 -0.1543 -3.1297 -0.1492 -1.6023 5.5821 -0.0868 -0.2835 -0.0210 0.5052 16 FE 2pz -0.0713 0.0183 0.8619 -0.1946 -8.3330 2.8770 -0.1225 2.5686 0.0364 -1.3081 17 FE 3d0 -0.0015 -0.0023 -0.0209 -0.0028 -0.0598 -0.0979 0.0008 -0.0174 0.0002 -0.0085 18 FE 3d0 0.0016 0.0177 0.2652 0.0188 0.3706 0.4251 -0.0027 0.0668 -0.0037 0.1222 19 FE 3d0 -0.1269 0.0190 1.0187 -0.0784 -5.0238 -7.4680 0.0501 1.5657 0.1371 -3.9095 20 FE 3d1+ -0.0853 0.0325 -0.0033 0.0580 0.0000 0.0006 -0.0261 -0.0005 -0.0073 -0.0004 21 FE 3d1+ 0.4331 -0.1277 0.0181 -0.3921 0.0034 -0.0018 0.1237 0.0022 0.1237 0.0057 22 FE 3d1+ -1.6587 3.6960 -0.2202 0.6977 -0.0035 0.0145 -1.0597 -0.0078 -1.8391 -0.0355 23 FE 3d2+ 0.1022 0.0846 -0.0051 0.0718 -0.0032 0.0023 0.0187 0.0006 0.0021 0.0001 24 FE 3d2+ -0.4751 -0.4546 0.0276 -0.3528 0.0167 -0.0103 -0.0930 -0.0028 0.0312 -0.0002 25 FE 3d2+ 1.2505 2.1608 -0.1916 3.7510 -0.1148 0.0440 0.3614 0.0122 -2.5650 -0.0874 26 FE 4f0 0.0031 0.0015 0.0226 0.0002 -0.0008 0.0446 0.0006 -0.0037 0.0007 0.0062 27 FE 4f1+ 0.0133 -0.0326 0.0011 0.0220 0.0004 0.0004 0.0171 -0.0002 -0.0169 -0.0006 28 FE 4f2+ 0.0193 0.0582 0.0007 -0.0569 0.0027 -0.0022 -0.0198 -0.0002 -0.0124 0.0008 29 FE 4f3+ -0.0016 0.0060 0.0632 0.0019 0.0069 -0.0224 0.0001 0.0010 -0.0010 -0.0145 30 O1 2pz -0.2062 -0.1415 0.2046 0.1654 -0.0646 -0.0415 0.0276 0.0212 -0.0364 0.0209 31 O1 2pz 0.4872 0.5771 -0.7842 -0.7207 0.2838 0.1558 -0.1476 -0.1440 0.2063 -0.1764 32 O1 2pz -2.5183 -1.6467 1.9346 -1.3371 -4.2033 -2.5030 0.0305 1.5405 0.7283 -0.7758 33 O23 2pz 0.2118 0.1747 0.4019 -0.1498 -0.1251 -0.0815 -0.0276 0.0410 0.0339 0.0485 34 O23 2pz -0.4775 -0.6982 -1.5335 0.6655 0.5333 0.3134 0.1522 -0.2797 -0.1852 -0.4003 35 O23 2pz 2.3592 1.8874 3.5724 1.2069 -8.6073 -4.9268 -0.0831 3.0784 -0.6532 -1.5649 36 N1 1s -0.0476 0.0530 -0.0281 -0.0533 0.3890 -0.2237 1.1238 1.6043 0.0708 0.1086 37 N1 2px 0.1765 0.4563 -0.3366 -1.1371 0.0170 -0.0898 -0.0974 0.1028 -0.8550 0.2009 38 N1 2px 0.7401 -0.7202 -0.0352 -1.6689 -1.1302 -0.6043 0.4571 0.1947 2.6900 -0.7785 39 N1 2py -0.2830 0.2782 -0.6401 0.6083 -0.0316 -0.1386 0.1090 0.1808 0.7072 0.4596 40 N1 2py -0.1433 0.9230 -0.3014 1.5340 -2.0353 -1.0343 0.0585 0.3337 -2.0822 -1.6627 41 N1 2pz 0.0860 -0.5393 0.7648 -0.0115 0.4599 0.4215 0.2218 0.1935 -0.3198 -0.8268 42 N1 2pz 0.1900 -1.1050 1.2699 -0.2489 -0.1991 1.4036 -0.0098 0.0708 0.9212 2.9864 43 N2 1s 0.0545 -0.0517 -0.0084 0.0681 0.2013 -0.1292 -1.1547 0.7773 -0.0703 0.0453 44 N2 2px -0.1877 0.5174 0.3211 -0.0201 0.0124 0.0768 0.0521 -0.1057 0.2115 -0.2533 45 N2 2px 0.3072 0.4749 0.0867 0.5881 1.1224 0.6253 0.2838 -0.1769 -0.5520 0.9133 46 N2 2pz -0.1100 0.5912 0.3358 0.0477 0.2285 0.2020 -0.2205 0.0889 0.3677 -0.4166 47 N2 2pz -0.1944 1.2037 0.5349 0.2904 -0.1072 0.7099 -0.0432 0.0395 -1.0854 1.4923 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0018 0.0210 -0.0328 -0.0109 2.4305 -0.1967 0.1015 2 FE 1s -0.0022 0.0390 -0.0680 -0.0151 2.5203 -0.2284 0.1357 3 FE 1s 0.0057 -0.0569 0.1042 0.0187 -1.6137 0.1899 -0.1278 4 FE 1s 0.0261 0.1637 -0.3225 -0.0429 1.5957 0.4382 0.8991 5 FE 1s 0.0204 1.6215 -2.8056 -0.7176 -3.0588 -13.5904 -15.7831 6 FE 1s -0.0017 0.1460 -0.2729 -0.0491 0.3138 -0.6483 -10.0742 7 FE 2px 0.1961 1.4387 0.6311 0.7831 -0.0005 0.0000 -0.0002 8 FE 2px 0.0590 0.9945 0.4347 0.5506 -0.0003 0.0000 -0.0002 9 FE 2px 0.1132 -0.6056 -0.2615 -0.3538 0.0000 0.0000 0.0001 10 FE 2px -0.9637 0.6639 0.2327 0.7025 0.0012 -0.0027 0.0013 11 FE 2px -0.4413 -1.7416 -1.7975 5.3355 0.0124 -0.0345 0.0102 12 FE 2pz -0.0055 -0.8136 1.5417 0.2534 0.0193 0.0446 0.0115 13 FE 2pz -0.0039 -0.5621 1.0635 0.1765 -0.0006 0.0366 0.0108 14 FE 2pz 0.0022 0.3466 -0.6518 -0.1119 0.0453 -0.0395 -0.0165 15 FE 2pz -0.0445 -0.6523 1.1975 0.2328 -0.7330 0.1665 0.2400 16 FE 2pz -0.0007 -0.4680 0.8000 0.2139 0.6663 6.9098 8.7104 17 FE 3d0 0.0003 -0.0034 0.0061 0.0013 -0.0185 -0.0003 -0.0038 18 FE 3d0 -0.0035 0.0385 -0.0697 -0.0137 0.1093 0.0035 0.0179 19 FE 3d0 0.1234 0.0906 -0.1972 -0.0204 0.5543 -0.0956 0.3400 20 FE 3d1+ -0.0028 0.0030 0.0013 0.0018 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0252 -0.0200 -0.0084 -0.0143 -0.0002 -0.0003 0.0001 22 FE 3d1+ 1.5126 0.0538 0.2499 -1.2984 -0.0025 0.0119 -0.0052 23 FE 3d2+ 0.0115 0.0040 0.0036 -0.0088 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0908 -0.0148 -0.0140 0.0350 0.0001 -0.0001 0.0001 25 FE 3d2+ 0.3236 -0.1301 -0.2382 1.0533 0.0024 -0.0066 0.0003 26 FE 4f0 0.0001 -0.0032 0.0065 0.0013 -0.0050 0.0024 0.0001 27 FE 4f1+ 0.0062 0.0059 0.0042 -0.0006 -0.0001 0.0002 0.0000 28 FE 4f2+ 0.0056 -0.0098 -0.0058 0.0089 0.0000 0.0000 -0.0001 29 FE 4f3+ 0.0004 0.0027 -0.0031 -0.0002 0.0037 0.0035 0.0024 30 O1 2pz -0.0421 0.0048 0.0091 -0.0049 0.0072 -0.0085 0.0007 31 O1 2pz 0.3083 -0.1152 -0.0334 0.0058 -0.0899 0.0658 -0.0027 32 O1 2pz -0.8671 0.3012 0.5303 -1.3512 0.3241 0.1052 0.5536 33 O23 2pz 0.0396 -0.0115 0.0049 0.0071 0.0142 -0.0168 0.0015 34 O23 2pz -0.2908 0.0783 0.0937 0.0081 -0.1793 0.1307 -0.0056 35 O23 2pz 0.9200 -0.5024 -0.1944 1.4492 0.6556 0.1887 1.1136 36 N1 1s -0.1755 -0.0776 -0.1511 0.3200 0.0643 0.2752 0.0485 37 N1 2px -0.7461 0.0441 0.0010 0.1271 0.0070 0.0364 -0.0225 38 N1 2px 1.5222 -0.0818 0.1775 -0.6349 0.0752 -0.1943 0.1344 39 N1 2py -0.0521 -0.0205 -0.0219 0.0579 0.0109 0.0629 -0.0380 40 N1 2py 0.2299 0.1330 0.3218 -0.2927 0.1348 -0.3375 0.2285 41 N1 2pz 0.4865 -0.0848 0.0041 0.0835 0.0082 0.1455 0.0542 42 N1 2pz -1.3272 0.3669 0.2143 -0.4612 0.0470 -0.9914 -0.5071 43 N2 1s 0.1688 0.1090 0.0855 -0.3247 0.0319 0.1432 0.0221 44 N2 2px -0.3993 0.0021 -0.0186 0.1160 -0.0058 -0.0366 0.0224 45 N2 2px 0.8890 0.2258 0.1104 -0.6331 -0.0800 0.1998 -0.1348 46 N2 2pz -0.4566 0.0427 0.0632 -0.0643 0.0045 0.0743 0.0268 47 N2 2pz 1.1953 -0.3205 -0.2624 0.4318 0.0239 -0.5013 -0.2530 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9897 1.9855 1.9723 1.0389 0.9849 0.0176 0.0069 0.0066 0.0047 0.0035 1 FE 2py 0.1285 -0.0895 0.0301 -0.0009 -0.0020 0.0448 -0.0562 0.0202 -0.1094 -0.0582 2 FE 2py 0.8478 -0.5994 0.2074 -0.0067 -0.0148 0.3708 -0.5157 0.1907 -1.0706 -0.6039 3 FE 2py 0.4381 -0.3324 0.0813 0.0078 0.0062 -0.1177 0.4052 -0.1377 1.0293 0.6735 4 FE 2py 0.0234 0.0009 -0.2105 0.0436 0.0711 -0.9664 1.3048 -0.2465 1.1784 1.2187 5 FE 2py 0.2085 0.3811 0.0632 -0.0589 -0.0779 0.0206 -0.0523 -0.2784 0.6435 -0.3121 6 FE 3d2- 0.0111 0.0415 0.1107 -0.4023 1.2054 -0.1432 -0.6211 0.3221 0.3599 0.1273 7 FE 3d2- 0.0268 0.0621 0.0756 -0.1227 0.3049 0.0963 1.2274 -0.4760 -0.9638 -0.2369 8 FE 3d2- -0.0248 -0.0389 0.0487 0.0033 -0.0293 0.2122 -0.0622 -0.0474 -0.1208 -0.0642 9 FE 3d1- 0.0262 0.0647 0.1029 1.2045 0.4218 0.0045 -0.3093 -0.7505 0.0473 0.1368 10 FE 3d1- 0.0460 0.0929 0.0764 0.3236 0.0929 -0.0432 0.7249 1.5901 -0.4141 -0.2491 11 FE 3d1- 0.1955 0.3644 0.1465 -0.1252 -0.1442 0.3878 -0.5701 0.0255 -0.0448 -0.2774 12 FE 4f3- -0.0018 0.0020 -0.0002 -0.0001 -0.0002 0.0043 -0.0094 0.0039 -0.0209 -0.0156 13 FE 4f2- 0.0030 -0.0004 -0.0023 0.0001 0.0009 -0.0047 -0.0014 -0.0013 -0.0021 -0.0047 14 FE 4f1- 0.0001 -0.0001 0.0009 0.0000 -0.0002 0.0089 -0.0021 0.0116 0.0154 -0.0116 15 O23 2pz -0.1312 -0.0523 0.7958 -0.0604 -0.1695 -1.1962 -0.2840 -0.1597 -0.4699 -0.0610 16 O23 2pz -0.1395 -0.0977 0.6426 -0.0567 -0.1574 0.6862 0.1115 -0.1117 1.1599 0.3499 17 O23 2pz 0.1491 0.2974 0.1566 -0.0797 -0.0913 0.2364 0.2709 -0.2626 1.2836 0.4145 18 N1 1s 0.0954 0.1694 0.0375 -0.0206 -0.0276 0.0545 -0.0587 0.0319 -0.1667 0.3411 19 N1 2px -0.2367 -0.4274 -0.0841 0.0531 0.0833 -0.0989 0.2159 -0.0632 0.2301 -0.5428 20 N1 2px -0.2148 -0.3913 -0.1033 0.0750 0.1026 -0.1659 0.3371 0.2785 -0.3947 0.8791 21 N1 2py -0.4018 -0.7291 -0.1583 0.1035 0.1386 -0.2245 0.3403 -0.0084 0.4305 -0.9515 22 N1 2py -0.5033 -0.9068 -0.1796 0.1732 0.2333 -0.2018 0.7323 0.5182 -0.7460 1.5740 23 N1 2pz -0.3356 -0.6066 -0.1217 0.0891 0.1092 -0.1547 0.2519 0.0428 0.3821 -0.7646 24 N1 2pz -0.3996 -0.7267 -0.1749 0.1483 0.1933 -0.2747 0.7292 0.3823 -0.5157 1.3700 25 N2 2py 0.0039 0.0054 -0.0063 0.0057 -0.0027 -0.0268 -0.0158 0.0501 0.0173 -0.0057 26 N2 2py -0.0662 -0.1151 -0.0002 0.0216 0.0279 0.0430 0.0762 0.0172 -0.0307 0.0274 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0022 0.0020 0.0019 0.0017 0.0006 0.0005 0.0005 0.0004 0.0003 0.0002 1 FE 2py -0.0154 -0.0199 0.0000 -0.0849 0.0093 0.0033 0.0002 0.0132 -0.0019 -0.0172 2 FE 2py -0.1549 -0.2262 -0.0051 -1.1160 0.1272 0.1247 -0.0087 -0.3533 -0.0675 0.2105 3 FE 2py 0.2372 0.3352 0.0010 1.6341 -0.3307 -0.2371 0.0146 0.6704 0.1824 -0.4853 4 FE 2py -0.6756 -0.8552 0.0836 -3.4972 2.8361 1.0395 -0.0486 -3.0361 -1.2170 2.8591 5 FE 2py -0.0324 -0.0550 0.0488 -0.4764 -0.0462 0.3270 -0.0433 -1.7464 0.2936 0.9838 6 FE 3d2- -0.0171 -0.0262 0.0104 -0.1450 -0.0365 0.1683 -0.0036 0.0937 -0.0836 -0.0746 7 FE 3d2- 0.0637 0.0970 -0.0342 0.5217 0.0517 -0.6567 0.0119 -0.4206 0.4641 0.3639 8 FE 3d2- 0.0858 0.0705 0.0226 0.1402 -1.0955 2.5544 -0.0792 0.8499 -2.2143 -3.7480 9 FE 3d1- -0.0279 -0.0175 -0.0118 -0.1702 0.0291 -0.1727 0.0081 0.1022 0.0249 0.0475 10 FE 3d1- 0.1136 0.0945 0.0284 0.6847 -0.2189 0.6751 -0.0349 -0.4960 -0.0875 -0.3542 11 FE 3d1- 0.2101 0.3741 -0.0770 0.2266 -2.3777 -3.5179 0.1267 2.0328 3.5140 0.5617 12 FE 4f3- -0.9478 0.7375 0.7435 0.0104 0.0075 0.0010 0.0476 0.0003 -0.0046 0.0000 13 FE 4f2- 1.0116 0.7760 0.5211 -0.2733 0.1533 0.0023 0.0057 0.0196 -0.0627 0.0569 14 FE 4f1- -0.1663 0.8787 -1.0824 -0.1339 0.0758 0.0552 -0.0022 -0.0141 -0.0329 0.0253 15 O23 2pz 0.0634 0.0940 -0.0174 0.2165 -0.5383 0.0248 -0.0137 -0.3552 0.3000 -0.2689 16 O23 2pz -0.2794 -0.3679 0.0331 -1.1220 1.8477 0.0630 0.0373 0.8341 -1.1511 1.1953 17 O23 2pz -0.1151 -0.0949 0.0607 -1.6238 -0.6107 -1.5662 -0.0275 -3.8819 3.3586 2.3312 18 N1 1s -0.0006 -0.0009 -0.0007 0.0412 0.0014 -0.0126 0.0024 0.1264 0.0582 -0.1146 19 N1 2px -0.0038 -0.0020 0.0097 -0.0910 -0.3696 0.4597 -0.9958 0.3502 0.2983 0.6142 20 N1 2px -0.0817 0.0004 0.0312 -0.1953 0.2690 -0.7555 -0.9121 0.2932 0.9050 1.5781 21 N1 2py -0.0227 -0.0367 0.0064 -0.2460 0.2169 0.1733 0.5649 0.2149 0.8118 -0.4280 22 N1 2py -0.0469 -0.0935 -0.0163 -0.1613 0.9425 0.1876 0.5372 -0.5722 0.3970 0.2267 23 N1 2pz -0.0039 -0.0050 0.0038 -0.1524 -0.5701 -0.6680 0.0191 -0.2494 -0.9884 -0.0555 24 N1 2pz -0.1358 -0.1613 -0.0101 -0.4727 0.5779 0.8478 -0.0258 -0.5142 -2.0065 -0.4336 25 N2 2py -0.0107 -0.0118 0.0005 -0.0464 0.4377 -0.3642 -0.5632 -0.1590 0.1391 -0.7405 26 N2 2py -0.0194 0.0107 0.0244 0.0832 0.2450 0.6945 -0.5836 -0.5142 -0.5920 -1.2419 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0003 -0.0215 0.0507 -0.1965 1.7483 0.1571 2 FE 2py -0.0011 0.0254 0.0051 -0.0593 1.2120 0.1163 3 FE 2py 0.0029 -0.0992 0.0528 -0.1127 -0.7444 -0.0873 4 FE 2py -0.0172 0.9859 -0.3050 0.9535 0.9135 0.3849 5 FE 2py 0.0062 -0.6033 -0.7094 0.4277 -0.2254 5.9237 6 FE 3d2- 0.0005 -0.0186 -0.0001 0.0118 -0.0016 0.0076 7 FE 3d2- -0.0025 0.0983 -0.0352 -0.0920 0.0058 -0.0378 8 FE 3d2- 0.0213 -0.5192 2.5504 0.3187 -0.1828 -1.0626 9 FE 3d1- -0.0001 -0.0246 -0.0099 0.0035 0.0038 -0.0023 10 FE 3d1- 0.0004 0.1192 0.1315 -0.0293 -0.0252 -0.0017 11 FE 3d1- -0.0072 -1.0561 -1.8887 -1.4789 -0.3365 -1.2631 12 FE 4f3- -0.0423 0.0003 0.0015 0.0019 -0.0013 -0.0014 13 FE 4f2- -0.0012 0.0172 0.0124 0.0064 0.0074 -0.0123 14 FE 4f1- 0.0000 0.0167 -0.0174 -0.0043 0.0051 -0.0038 15 O23 2pz 0.0000 -0.0367 0.0591 -0.0715 -0.0085 0.0071 16 O23 2pz -0.0024 0.2297 -0.3346 0.5239 0.1828 -0.0579 17 O23 2pz -0.0173 0.1817 -1.2111 -1.5348 0.0645 2.5201 18 N1 1s -0.0073 2.0097 0.1782 0.2665 -0.0004 0.5099 19 N1 2px -1.0885 0.0946 0.7301 0.0363 -0.0036 0.0554 20 N1 2px 1.5142 0.0976 -2.1505 -0.1761 0.1303 -0.3919 21 N1 2py 0.6312 0.0651 -0.0092 0.7858 0.0784 0.1766 22 N1 2py -0.8880 0.4354 0.1903 -1.7203 -0.0737 -1.1127 23 N1 2pz -0.0050 0.3934 -0.5999 -0.8102 -0.0644 0.1409 24 N1 2pz 0.0062 -0.0627 1.7857 2.1426 0.3780 -0.9552 25 N2 2py -0.6323 -0.0574 -0.6294 0.3612 0.0421 0.0430 26 N2 2py 0.8923 0.1465 1.9434 -0.7071 -0.1488 -0.2235 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4937 0.4853 0.9602 1.8236 3.6486 0.1254 0.0627 2px 4.2685 0.0000 0.0000 1.5187 3.6302 1.1558 2.4256 2pz 4.7740 0.0000 0.0000 1.6831 3.3291 2.4468 1.2292 3d0 1.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.5967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2689 0.0000 0.0000 1.9153 3.2404 3.5911 -0.0339 3d2- 2.1458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7626 0.4853 0.9602 6.9407 13.8484 7.3191 3.6837 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01870377 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01756993 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.60259235 0.00000000 0.00000000 -214.59455397 0.00000000 -453.90793134 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.55646335 0.00000000 0.00000000 -30.55678239 0.00000000 2.88986702 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.64865031 0.00000000 0.00000000 120.16070787 0.00000000 -238.80935818 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.72300566 0.00000000 0.00000000 -16.22348423 0.00000000 33.94648989 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00027193 0.00007182 0.00003386 -0.00001967 -0.00018592 VJTIP -0.00000630 0.00000109 -0.00001210 0.00000614 -0.00001117 VJTIM -0.00092272 0.00094763 -0.00097288 0.00097231 0.00002434 ATVX 0.00006062 -0.00010862 0.00018132 -0.00013015 0.00000317 AIVX -0.00010698 0.00012095 0.00012428 0.00009634 0.00023459 VJAIP 0.00009128 -0.00001318 -0.00003905 0.00001064 0.00004969 VJAIM 0.00006776 -0.00001063 -0.00003521 0.00000849 0.00003041 BVATP -0.00006057 0.00007860 -0.00006176 0.00008045 0.00003671 BVATM 0.00018080 -0.00016899 0.00016514 -0.00016062 0.00001633 BJATP -0.00006231 0.00001233 0.00003950 -0.00001139 -0.00002186 BJATM -0.00005056 0.00001410 0.00007292 -0.00001314 0.00002332 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00108089 0.00094510 -0.00050397 0.00083938 0.00019961 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00041572 0.00021651 -0.00024893 0.00021535 0.00059866 VJTIP 0.00002925 0.00001396 0.00002684 0.00001260 0.00008264 VJTIM -0.00181464 0.00184649 -0.00171210 0.00182456 0.00014431 ATVX 0.00017307 -0.00032395 -0.00032479 -0.00030379 -0.00077946 AIVX -0.00038086 0.00009834 -0.00111065 0.00008017 -0.00131300 VJAIP -0.00034361 0.00000102 0.00020637 -0.00000326 -0.00013948 VJAIM -0.00030182 0.00000099 0.00004539 -0.00000279 -0.00025822 BVATP -0.00016349 0.00014636 -0.00017406 0.00014634 -0.00004485 BVATM 0.00028818 -0.00033446 0.00031947 -0.00033509 -0.00006191 BJATP 0.00023558 -0.00000106 -0.00012739 0.00000189 0.00010903 BJATM 0.00018094 -0.00000097 -0.00024065 0.00000166 -0.00005903 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00168168 0.00166324 -0.00334050 0.00163764 -0.00172131 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 3194.77 4891.85 Properties 192.30 298.05 Gradients 187.99 241.03 Total time12359.2823990.35 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.85498872 -0.00020073 0.00019961 -0.00007414 -0.85896372 -0.00172131 0.00019545 -0.00179495 -0.81283372 1 2 3 1 -0.85498872 -0.00020073 0.00019961 2 -0.00007414 -0.85896372 -0.00172131 3 0.00019545 -0.00179495 -0.81283372 Effective Hamiltonian matrix (Symmetric): 1 2 3 4 -0.85498872 2 -0.00013743 -0.85896372 3 0.00019753 -0.00175813 -0.81283372 Energies and eigenvectors: -304.85903480 -304.85498553 -304.81276584 0.03207650 0.99947390 0.00479872 0.99876773 -0.03187119 -0.03804274 0.03786979 -0.00601308 0.99926459 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 85 222 uu d00 uu -0.053870 0.002902 86 222 uu 0d0 uu 0.089702 0.008047 97 2uu 22 2u0 00 -0.067822 0.004600 98 2uu 22 u20 00 0.117977 0.013919 126 u2u 22 02u 00 0.095228 0.009068 147 uu2 22 20u 00 -0.051814 0.002685 149 uu2 22 udu 00 0.078258 0.006124 170 22u 2u du0 u0 0.057147 0.003266 172 22u 2u 020 u0 -0.123809 0.015329 195 2u2 2u 200 u0 0.066510 0.004424 197 2u2 2u ud0 u0 -0.096020 0.009220 226 u22 2u 0du u0 0.078354 0.006139 260 22u u2 du0 0u -0.054927 0.003017 262 22u u2 020 0u 0.116980 0.013684 285 2u2 u2 200 0u -0.062638 0.003924 287 2u2 u2 ud0 0u 0.091625 0.008395 316 u22 u2 0du 0u -0.075585 0.005713 928 2uu 20 2u0 20 -0.073470 0.005398 929 2uu 20 u20 20 0.127192 0.016178 983 u2u 20 duu 20 -0.052039 0.002708 985 u2u 20 02u 20 0.102233 0.010452 1034 uu2 20 20u 20 -0.055892 0.003124 1036 uu2 20 udu 20 0.083954 0.007048 1094 220 uu d20 uu -0.061704 0.003807 1146 2ud uu d20 uu -0.068205 0.004652 1203 u2d uu 02d uu -0.065491 0.004289 1249 202 uu 2d0 uu -0.087032 0.007575 1306 ud2 uu udd uu -0.061852 0.003826 1361 022 uu 0d2 uu 0.060972 0.003718 1423 2uu du 2u0 ud 0.056961 0.003245 1424 2uu du u20 ud -0.099527 0.009906 1480 u2u du 02u ud -0.082371 0.006785 1531 uu2 du udu ud -0.069679 0.004855 1570 2uu ud 2u0 du 0.057435 0.003299 1571 2uu ud u20 du -0.099857 0.009971 1627 u2u ud 02u du -0.081830 0.006696 1678 uu2 ud udu du -0.070446 0.004963 1745 2uu 02 2u0 02 -0.065282 0.004262 1746 2uu 02 u20 02 0.113988 0.012993 1802 u2u 02 02u 02 0.092083 0.008479 1853 uu2 02 udu 02 0.075715 0.005733 1861 uu0 22 22u 00 0.058975 0.003478 1913 u0u 22 22u 00 0.092463 0.008549 1967 0uu 22 u22 00 0.081458 0.006635 2039 22u u0 du0 2u 0.059520 0.003543 2041 22u u0 020 2u -0.126099 0.015901 2086 2u2 u0 200 2u 0.067847 0.004603 2088 2u2 u0 ud0 2u -0.098877 0.009777 2139 u22 u0 0du 2u 0.080967 0.006556 2198 22u 0u du0 u2 -0.054948 0.003019 2200 22u 0u 020 u2 0.119594 0.014303 2245 2u2 0u 200 u2 -0.064016 0.004098 2247 2u2 0u ud0 u2 0.092665 0.008587 2298 u22 0u 0du u2 -0.075820 0.005749 2305 2u0 2u 220 u0 0.076190 0.005805 2355 u20 2u d2u u0 0.053703 0.002884 2401 20u 2u 220 u0 0.120229 0.014455 2451 udu 2u d2u u0 0.059973 0.003597 2453 udu 2u u2d u0 0.079513 0.006322 2505 02u 2u 022 u0 0.085080 0.007239 2594 u02 2u 2du u0 0.076039 0.005782 2648 0u2 2u ud2 u0 0.065264 0.004259 2698 uuu 2d 2uu d0 -0.051719 0.002675 2699 uuu 2d u2u d0 0.088715 0.007870 2749 2u0 u2 220 0u -0.071746 0.005148 2799 u20 u2 d2u 0u -0.051824 0.002686 2845 20u u2 220 0u -0.113618 0.012909 2895 udu u2 d2u 0u -0.057095 0.003260 2897 udu u2 u2d 0u -0.075100 0.005640 2949 02u u2 022 0u -0.080794 0.006528 3038 u02 u2 2du 0u -0.073383 0.005385 3092 0u2 u2 ud2 0u -0.062829 0.003947 3152 uuu d2 u2u 0d -0.085469 0.007305 3680 2uu 00 2u0 22 -0.070701 0.004999 3681 2uu 00 u20 22 0.122831 0.015087 3707 u2u 00 duu 22 -0.050244 0.002524 3709 u2u 00 02u 22 0.098818 0.009765 3730 uu2 00 20u 22 -0.053845 0.002899 3732 uu2 00 udu 22 0.081194 0.006593 3737 uu0 20 22u 20 0.063611 0.004046 3761 u0u 20 22u 20 0.099241 0.009849 3786 0uu 20 2u2 20 -0.051645 0.002667 3787 0uu 20 u22 20 0.087018 0.007572 3884 u0d uu 22d uu -0.063804 0.004071 3933 002 uu 2d2 uu -0.059169 0.003501 3962 uu0 du 22u ud -0.050926 0.002593 3986 u0u du 22u ud -0.079990 0.006398 4012 0uu du u22 ud -0.068575 0.004703 4031 uu0 ud 22u du -0.050746 0.002575 4055 u0u ud 22u du -0.079457 0.006313 4081 0uu ud u22 du -0.068654 0.004713 4109 uu0 02 22u 02 0.056810 0.003227 4133 u0u 02 22u 02 0.089413 0.007995 4159 0uu 02 u22 02 0.078831 0.006214 4171 2u0 u0 220 2u 0.077711 0.006039 4199 u20 u0 d2u 2u 0.055628 0.003095 4223 20u u0 220 2u 0.122442 0.014992 4251 udu u0 d2u 2u 0.061091 0.003732 4253 udu u0 u2d 2u 0.080737 0.006518 4283 02u u0 022 2u 0.086298 0.007447 4328 u02 u0 2du 2u 0.078589 0.006176 4360 0u2 u0 ud2 2u 0.067244 0.004522 4388 uuu d0 2uu 2d -0.053382 0.002850 4389 uuu d0 u2u 2d 0.091679 0.008405 4417 2u0 0u 220 u2 -0.073308 0.005374 4445 u20 0u d2u u2 -0.051846 0.002688 4469 20u 0u 220 u2 -0.116143 0.013489 4497 udu 0u d2u u2 -0.058093 0.003375 4499 udu 0u u2d u2 -0.076798 0.005898 4529 02u 0u 022 u2 -0.082323 0.006777 4574 u02 0u 2du u2 -0.073585 0.005415 4606 0u2 0u ud2 u2 -0.063047 0.003975 4637 0u0 2u 222 u0 -0.053443 0.002856 4663 00u 2u 222 u0 -0.082671 0.006834 4713 uuu 0d u2u d2 -0.085785 0.007359 4742 0u0 u2 222 0u 0.050584 0.002559 4768 00u u2 222 0u 0.078515 0.006165 4917 uu0 00 22u 22 0.061267 0.003754 4920 u0u 00 22u 22 0.095931 0.009203 4925 0uu 00 u22 22 0.084181 0.007086 4931 0u0 u0 222 2u -0.054313 0.002950 4933 00u u0 222 2u -0.083847 0.007030 4938 0u0 0u 222 u2 0.051516 0.002654 4940 00u 0u 222 u2 0.079995 0.006399 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 87 222 uu 00d uu 0.112032 0.012551 103 2uu 22 uud 00 0.126931 0.016111 129 u2u 22 0u2 00 0.097820 0.009569 152 uu2 22 u02 00 0.090330 0.008160 176 22u 2u 0ud u0 -0.130029 0.016908 201 2u2 2u u0d u0 -0.119362 0.014247 229 u22 2u 002 u0 0.096021 0.009220 266 22u u2 0ud 0u 0.122705 0.015057 291 2u2 u2 u0d 0u 0.112690 0.012699 319 u22 u2 002 0u -0.089587 0.008026 934 2uu 20 uud 20 0.136559 0.018648 988 u2u 20 0u2 20 0.105818 0.011197 1039 uu2 20 u02 20 0.097753 0.009556 1099 220 uu 02d uu -0.124004 0.015377 1149 2ud uu dud uu -0.070180 0.004925 1150 2ud uu udd uu -0.093157 0.008678 1205 u2d uu 0d2 uu 0.051874 0.002691 1252 202 uu 20d uu -0.110004 0.012101 1308 ud2 uu d02 uu 0.054227 0.002941 1429 2uu du uud ud -0.113599 0.012905 1483 u2u du 0u2 ud -0.084035 0.007062 1534 uu2 du u02 ud -0.077899 0.006068 1576 2uu ud uud du -0.112093 0.012565 1630 u2u ud 0u2 du -0.081473 0.006638 1681 uu2 ud u02 du -0.075398 0.005685 1751 2uu 02 uud 02 0.123322 0.015208 1805 u2u 02 0u2 02 0.094832 0.008993 1856 uu2 02 u02 02 0.087596 0.007673 1863 uu0 22 u22 00 0.100954 0.010192 1914 u0u 22 2u2 00 0.095946 0.009206 2045 22u u0 0ud 2u -0.131979 0.017418 2092 2u2 u0 u0d 2u -0.121171 0.014683 2142 u22 u0 002 2u 0.096940 0.009397 2204 22u 0u 0ud u2 0.126250 0.015939 2251 2u2 0u u0d u2 0.115960 0.013447 2301 u22 0u 002 u2 -0.093086 0.008665 2309 2u0 2u u2d u0 0.132186 0.017473 2361 u20 2u 022 u0 0.107251 0.011503 2404 20u 2u 2ud u0 0.127634 0.016291 2455 udu 2u du2 u0 0.057904 0.003353 2552 uud 2u ud2 u0 0.079304 0.006289 2598 u02 2u 202 u0 0.094172 0.008868 2700 uuu 2d uu2 d0 0.089023 0.007925 2753 2u0 u2 u2d 0u -0.124633 0.015533 2805 u20 u2 022 0u -0.100098 0.010020 2848 20u u2 2ud 0u -0.120504 0.014521 2899 udu u2 du2 0u -0.054959 0.003020 2996 uud u2 ud2 0u -0.074399 0.005535 3042 u02 u2 202 0u -0.087876 0.007722 3153 uuu d2 uu2 0d -0.086533 0.007488 3686 2uu 00 uud 22 0.132593 0.017581 3712 u2u 00 0u2 22 0.102545 0.010516 3735 uu2 00 u02 22 0.094760 0.008980 3739 uu0 20 u22 20 0.109184 0.011921 3762 u0u 20 2u2 20 0.103773 0.010769 3812 200 uu 22d uu 0.121766 0.014827 3838 ud0 uu d22 uu 0.060593 0.003671 3885 u0d uu 2d2 uu 0.050857 0.002586 3964 uu0 du u22 ud -0.086942 0.007559 3987 u0u du 2u2 ud -0.082429 0.006795 4033 uu0 ud u22 du -0.084253 0.007098 4056 u0u ud 2u2 du -0.079905 0.006385 4111 uu0 02 u22 02 0.097862 0.009577 4134 u0u 02 2u2 02 0.093036 0.008656 4175 2u0 u0 u2d 2u 0.134076 0.017976 4205 u20 u0 022 2u 0.108247 0.011717 4226 20u u0 2ud 2u 0.129564 0.016787 4255 udu u0 du2 2u 0.059465 0.003536 4308 uud u0 ud2 2u 0.080556 0.006489 4332 u02 u0 202 2u 0.095077 0.009040 4390 uuu d0 uu2 2d 0.093584 0.008758 4421 2u0 0u u2d u2 -0.128315 0.016465 4451 u20 0u 022 u2 -0.103931 0.010802 4472 20u 0u 2ud u2 -0.123966 0.015368 4501 udu 0u du2 u2 -0.056086 0.003146 4554 uud 0u ud2 u2 -0.076836 0.005904 4578 u02 0u 202 u2 -0.091315 0.008338 4611 u00 2u 222 u0 0.105206 0.011068 4714 uuu 0d uu2 d2 -0.086284 0.007445 4716 u00 u2 222 0u -0.098209 0.009645 4919 uu0 00 u22 22 0.105798 0.011193 4921 u0u 00 2u2 22 0.100588 0.010118 4929 u00 u0 222 2u 0.106185 0.011275 4936 u00 0u 222 u2 -0.101973 0.010399 The CI coefficients for the MIXED state nr. 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 85 222 uu d00 uu -0.092596 0.008574 86 222 uu 0d0 uu -0.054902 0.003014 97 2uu 22 2u0 00 -0.115149 0.013259 98 2uu 22 u20 00 -0.072656 0.005279 124 u2u 22 duu 00 -0.081455 0.006635 126 u2u 22 02u 00 -0.056850 0.003232 147 uu2 22 20u 00 -0.088540 0.007839 170 22u 2u du0 u0 0.096539 0.009320 172 22u 2u 020 u0 0.075500 0.005700 195 2u2 2u 200 u0 0.114199 0.013041 197 2u2 2u ud0 u0 0.058233 0.003391 225 u22 2u d0u u0 -0.081499 0.006642 260 22u u2 du0 0u -0.092758 0.008604 262 22u u2 020 0u -0.072029 0.005188 285 2u2 u2 200 0u -0.107776 0.011616 287 2u2 u2 ud0 0u -0.056233 0.003162 315 u22 u2 d0u 0u 0.078796 0.006209 928 2uu 20 2u0 20 -0.124665 0.015541 929 2uu 20 u20 20 -0.078269 0.006126 983 u2u 20 duu 20 -0.087538 0.007663 985 u2u 20 02u 20 -0.061056 0.003728 1034 uu2 20 20u 20 -0.095470 0.009114 1036 uu2 20 udu 20 -0.050230 0.002523 1094 220 uu d20 uu -0.101812 0.010366 1145 2ud uu 2d0 uu -0.064245 0.004127 1201 u2d uu dud uu 0.068745 0.004726 1249 202 uu 2d0 uu 0.055545 0.003085 1304 ud2 uu 20d uu 0.061429 0.003774 1360 022 uu d02 uu -0.064858 0.004207 1423 2uu du 2u0 ud 0.096841 0.009378 1424 2uu du u20 ud 0.061037 0.003726 1478 u2u du duu ud 0.074138 0.005496 1529 uu2 du 20u ud 0.076844 0.005905 1570 2uu ud 2u0 du 0.097576 0.009521 1571 2uu ud u20 du 0.062224 0.003872 1625 u2u ud duu du 0.075726 0.005734 1676 uu2 ud 20u du 0.076415 0.005839 1745 2uu 02 2u0 02 -0.111424 0.012415 1746 2uu 02 u20 02 -0.070718 0.005001 1800 u2u 02 duu 02 -0.079013 0.006243 1802 u2u 02 02u 02 -0.055375 0.003066 1851 uu2 02 20u 02 -0.085796 0.007361 1861 uu0 22 22u 00 0.096912 0.009392 1913 u0u 22 22u 00 -0.057749 0.003335 1966 0uu 22 2u2 00 -0.080521 0.006484 2039 22u u0 du0 2u 0.100447 0.010090 2041 22u u0 020 2u 0.077611 0.006023 2086 2u2 u0 200 2u 0.116629 0.013602 2088 2u2 u0 ud0 2u 0.060629 0.003676 2138 u22 u0 d0u 2u -0.084506 0.007141 2198 22u 0u du0 u2 -0.093326 0.008710 2200 22u 0u 020 u2 -0.073447 0.005394 2245 2u2 0u 200 u2 -0.110525 0.012216 2247 2u2 0u ud0 u2 -0.056668 0.003211 2297 u22 0u d0u u2 0.079089 0.006255 2305 2u0 2u 220 u0 0.125609 0.015778 2355 u20 2u d2u u0 0.088802 0.007886 2401 20u 2u 220 u0 -0.076322 0.005825 2452 udu 2u 2ud u0 -0.068689 0.004718 2503 02u 2u du2 u0 -0.066678 0.004446 2505 02u 2u 022 u0 -0.050277 0.002528 2546 uud 2u 2du u0 0.067225 0.004519 2646 0u2 2u 202 u0 -0.080005 0.006401 2698 uuu 2d 2uu d0 -0.087391 0.007637 2699 uuu 2d u2u d0 -0.053659 0.002879 2749 2u0 u2 220 0u -0.118462 0.014033 2799 u20 u2 d2u 0u -0.085673 0.007340 2845 20u u2 220 0u 0.072868 0.005310 2896 udu u2 2ud 0u 0.066079 0.004366 2947 02u u2 du2 0u 0.064703 0.004187 2990 uud u2 2du 0u -0.064405 0.004148 3090 0u2 u2 202 0u 0.075870 0.005756 3151 uuu d2 2uu 0d 0.083903 0.007040 3152 uuu d2 u2u 0d 0.051529 0.002655 3680 2uu 00 2u0 22 -0.120582 0.014540 3681 2uu 00 u20 22 -0.076134 0.005796 3707 u2u 00 duu 22 -0.084875 0.007204 3709 u2u 00 02u 22 -0.059440 0.003533 3730 uu2 00 20u 22 -0.092478 0.008552 3737 uu0 20 22u 20 0.104538 0.010928 3761 u0u 20 22u 20 -0.061960 0.003839 3786 0uu 20 2u2 20 -0.086472 0.007477 3787 0uu 20 u22 20 -0.052002 0.002704 3836 ud0 uu 22d uu -0.066514 0.004424 3862 020 uu d22 uu -0.070529 0.004974 3962 uu0 du 22u ud -0.083971 0.007051 4011 0uu du 2u2 ud 0.067491 0.004555 4031 uu0 ud 22u du -0.083549 0.006980 4055 u0u ud 22u du 0.050201 0.002520 4080 0uu ud 2u2 du 0.067920 0.004613 4109 uu0 02 22u 02 0.093840 0.008806 4133 u0u 02 22u 02 -0.056285 0.003168 4158 0uu 02 2u2 02 -0.078068 0.006095 4171 2u0 u0 220 2u 0.128253 0.016449 4199 u20 u0 d2u 2u 0.091956 0.008456 4223 20u u0 220 2u -0.078433 0.006152 4252 udu u0 2ud 2u -0.070676 0.004995 4281 02u u0 du2 2u -0.069516 0.004832 4283 02u u0 022 2u -0.051523 0.002655 4302 uud u0 2du 2u 0.069173 0.004785 4358 0u2 u0 202 2u -0.081443 0.006633 4388 uuu d0 2uu 2d -0.090421 0.008176 4389 uuu d0 u2u 2d -0.055265 0.003054 4417 2u0 0u 220 u2 -0.121470 0.014755 4445 u20 0u d2u u2 -0.086100 0.007413 4469 20u 0u 220 u2 0.074298 0.005520 4498 udu 0u 2ud u2 0.066727 0.004453 4527 02u 0u du2 u2 0.064570 0.004169 4548 uud 0u 2du u2 -0.065197 0.004251 4604 0u2 0u 202 u2 0.077584 0.006019 4637 0u0 2u 222 u0 -0.087032 0.007574 4663 00u 2u 222 u0 0.051098 0.002611 4712 uuu 0d 2uu d2 0.084644 0.007165 4713 uuu 0d u2u d2 0.052267 0.002732 4742 0u0 u2 222 0u 0.082482 0.006803 4917 uu0 00 22u 22 0.101189 0.010239 4920 u0u 00 22u 22 -0.060359 0.003643 4924 0uu 00 2u2 22 -0.083810 0.007024 4925 0uu 00 u22 22 -0.050711 0.002572 4931 0u0 u0 222 2u -0.088575 0.007846 4933 00u u0 222 2u 0.052351 0.002741 4938 0u0 0u 222 u2 0.084335 0.007112 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 231.56 30.00 1157.81 12.00 463.12 11 JOBMIX 411.16 0.00 0.00 34.00 367.51 15 JOBIPH 411.16 43.00 773.74 0.00 0.00 16 MOLONE 762.45 18.00 888.09 76.00 2527.03 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 9127.00 2336272.84 0.00 0.00 50 LUSCR1 151794.52 23149.0013108407.45 11160.00 6090955.16 60 LUSCR2 15009.02 7344.00 441051.11 252.00 12534.34 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 54974.85 33432.00 444788.20 26352.00 329940.23 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 73200.0016335291.95 37918.00 6438628.01 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 114 850.59 0.07 TR2NSB 114 230.95 0.02 SIGMA1 70773 182.63 0.01 CNTRCT 2322 564.07 0.05 SBDIAG 3 3313.14 0.27 PCG 3 520.03 0.04 RESDIA 31 151.17 0.01 SIGMA 34 5331.14 0.43 DIADNS 156 251.19 0.02 TRDNS2O 3 136.91 0.01 MKTG3 6 447.61 0.04 - - - - - - - - - - - - - - - - - - - - - - - - Total 12359.49 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Tue Feb 4 11:41:39 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Tue Feb 4 11:41:39 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fer/C2V/32+/molcas Retour dans le repertoire de depart Debut de creation de variables Project=32- Taches=automolcas CurrDir=/home/yannick/calculs/C2V/32/32- WorkDir=/work1/yannick/Fer/C2V/32-/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fer/C2V/32-/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/32-/molcas/32-.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link INPORB /work1/yannick/Fer/C2V/32-/molcas/32-.Pt2Orb Existing link JOBIPH /work1/yannick/Fer/C2V/32-/molcas/32-.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/32-/molcas/32-.JobMix Existing link JOBOLD 32-.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/32-/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/32-/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/32-/molcas/purge.tmp009 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/32-/molcas/32-.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fer/C2V/32-/molcas/32-.returncode --- Start Module: automolcas at Mon Feb 3 16:40:21 CET 2003 Input File: /home/yannick/calculs/C2V/32/32-/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/32-/molcas/32-.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link INPORB /work1/yannick/Fer/C2V/32-/molcas/32-.Pt2Orb Existing link JOBIPH /work1/yannick/Fer/C2V/32-/molcas/32-.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/32-/molcas/32-.JobMix Existing link JOBOLD 32-.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/32-/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/32-/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/32-/molcas/purge.tmp009 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/32-/molcas/32-.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fer/C2V/32-/molcas/32-.OneInt Making symbolic link RELAX /work1/yannick/Fer/C2V/32-/molcas/32-.Relax Making symbolic link ONEREL /work1/yannick/Fer/C2V/32-/molcas/32-.OneRel Making symbolic link COMREL /work1/yannick/Fer/C2V/32-/molcas/32-.ComRel Making symbolic link BASINT /work1/yannick/Fer/C2V/32-/molcas/32-.BasInt Making symbolic link SYMINFO /work1/yannick/Fer/C2V/32-/molcas/32-.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fer/C2V/32-/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fer/C2V/32-/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fer/C2V/32-/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fer/C2V/32-/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fer/C2V/32-/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fer/C2V/32-/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fer/C2V/32-/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fer/C2V/32-/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fer/C2V/32-/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fer/C2V/32-/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fer/C2V/32-/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fer/C2V/32-/molcas/purge.AMFI_INT Making symbolic link returncode /work1/yannick/Fer/C2V/32-/molcas/32-.returncode --- Start Module: seward at Mon Feb 3 16:40:24 CET 2003 Input File: yannick.temp_interpret.13718 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 16:40:24 SEWARD has 33554432 double precision words available. The SQUARE option is obsolete and is ignored! Basis Set 1 Label: Fe.ECP.Dolg..6s5p3d1f.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg..2s3p.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Reflection in the xy-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for C2v E s(xz) s(xy) C2(x) a1 1 1 1 1 x b1 1 -1 1 -1 y, xy, Rz b2 1 1 -1 -1 z, xz, Ry a2 1 -1 -1 1 yz, Rx, I Basis set label:FE.ECP.DOLG..6S5P3D1F.. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE 0.0000000000 0.0000000000 2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H2 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG..2S3P.. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N1 1.6880922256 2.9237840495 4.7999040110 N2 -3.3761844512 0.0000000000 4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H2 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H2 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N1 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N1 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N1 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 12 N1 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 13 N2 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 14 N2 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H2 5.444795 5.444795 8.487148 0.000000 5 H2 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N1 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N1 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N1 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 12 N1 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 13 N2 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 14 N2 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 5.152149 0.000000 9 N1 7.960609 5.765740 0.000000 10 N1 5.765740 7.960609 5.847568 0.000000 11 N1 7.960609 5.765740 9.599808 11.240568 0.000000 12 N1 5.765740 7.960609 11.240568 9.599808 5.847568 0.000000 13 N2 5.765651 5.765651 5.847684 5.847684 11.240628 11.240628 14 N2 5.765651 5.765651 11.240628 11.240628 5.847684 5.847684 13 N2 14 N2 13 N2 0.000000 14 N2 9.599808 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H2 2.881262 2.881262 4.491206 0.000000 5 H2 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N1 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N1 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N1 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 12 N1 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 13 N2 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 14 N2 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 2.726400 0.000000 9 N1 4.212573 3.051098 0.000000 10 N1 3.051098 4.212573 3.094400 0.000000 11 N1 4.212573 3.051098 5.080000 5.948253 0.000000 12 N1 3.051098 4.212573 5.948253 5.080000 3.094400 0.000000 13 N2 3.051051 3.051051 3.094461 3.094461 5.948285 5.948285 14 N2 3.051051 3.051051 5.948285 5.948285 3.094461 3.094461 13 N2 14 N2 13 N2 0.000000 14 N2 5.080000 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG..6S5P3D1F.. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 23 0.544717800E+01 0.156285 0.000000 24 0.824547000E+00 0.904691 0.000000 25 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG..2S3P.. Type s No. Exponent Contraction Coefficients 29 0.471055180E+02 -0.014408 0.000000 30 0.591134600E+01 0.129568 0.000000 31 0.976483000E+00 -0.563118 0.000000 32 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 33 0.166922190E+02 0.044856 0.000000 0.000000 34 0.390070200E+01 0.222613 0.000000 0.000000 35 0.107825300E+01 0.500188 0.000000 0.000000 36 0.284189000E+00 0.000000 1.000000 0.000000 37 0.702000000E-01 0.000000 0.000000 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 47 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 48 0.137602130E+01 1.000000 0.000000 49 0.134635500E+00 0.000000 1.000000 Number of primitives 240 Number of basis functions 167 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a1 Basis function(s) of irrep: x Basis Label Type Center Phase 1 FE 1s 1 1 2 1 2 FE 1s 1 1 2 1 3 FE 1s 1 1 2 1 4 FE 1s 1 1 2 1 5 FE 1s 1 1 2 1 6 FE 1s 1 1 2 1 7 FE 2px 1 1 2 1 8 FE 2px 1 1 2 1 9 FE 2px 1 1 2 1 10 FE 2px 1 1 2 1 11 FE 2px 1 1 2 1 12 FE 2pz 1 1 2 -1 13 FE 2pz 1 1 2 -1 14 FE 2pz 1 1 2 -1 15 FE 2pz 1 1 2 -1 16 FE 2pz 1 1 2 -1 17 FE 3d0 1 1 2 1 18 FE 3d0 1 1 2 1 19 FE 3d0 1 1 2 1 20 FE 3d1+ 1 1 2 -1 21 FE 3d1+ 1 1 2 -1 22 FE 3d1+ 1 1 2 -1 23 FE 3d2+ 1 1 2 1 24 FE 3d2+ 1 1 2 1 25 FE 3d2+ 1 1 2 1 26 FE 4f0 1 1 2 -1 27 FE 4f1+ 1 1 2 1 28 FE 4f2+ 1 1 2 -1 29 FE 4f3+ 1 1 2 1 30 H1 1s 3 1 31 H1 1s 3 1 32 H2 1s 4 1 5 1 33 H2 1s 4 1 5 1 34 O1 1s 6 1 35 O1 1s 6 1 36 O1 2px 6 1 37 O1 2px 6 1 38 O1 2px 6 1 39 O23 1s 7 1 8 1 40 O23 1s 7 1 8 1 41 O23 2px 7 1 8 1 42 O23 2px 7 1 8 1 43 O23 2px 7 1 8 1 44 O23 2py 7 1 8 -1 45 O23 2py 7 1 8 -1 46 O23 2py 7 1 8 -1 47 N1 1s 9 1 10 1 11 1 12 1 48 N1 2px 9 1 10 1 11 1 12 1 49 N1 2px 9 1 10 1 11 1 12 1 50 N1 2py 9 1 10 -1 11 1 12 -1 51 N1 2py 9 1 10 -1 11 1 12 -1 52 N1 2pz 9 1 10 1 11 -1 12 -1 53 N1 2pz 9 1 10 1 11 -1 12 -1 54 N2 1s 13 1 14 1 55 N2 2px 13 1 14 1 56 N2 2px 13 1 14 1 57 N2 2pz 13 1 14 -1 58 N2 2pz 13 1 14 -1 Irreducible representation : b1 Basis function(s) of irrep: y, xy, Rz Basis Label Type Center Phase 59 FE 2py 1 1 2 1 60 FE 2py 1 1 2 1 61 FE 2py 1 1 2 1 62 FE 2py 1 1 2 1 63 FE 2py 1 1 2 1 64 FE 3d2- 1 1 2 1 65 FE 3d2- 1 1 2 1 66 FE 3d2- 1 1 2 1 67 FE 3d1- 1 1 2 -1 68 FE 3d1- 1 1 2 -1 69 FE 3d1- 1 1 2 -1 70 FE 4f3- 1 1 2 1 71 FE 4f2- 1 1 2 -1 72 FE 4f1- 1 1 2 1 73 H2 1s 4 1 5 -1 74 H2 1s 4 1 5 -1 75 O1 2py 6 1 76 O1 2py 6 1 77 O1 2py 6 1 78 O23 1s 7 1 8 -1 79 O23 1s 7 1 8 -1 80 O23 2px 7 1 8 -1 81 O23 2px 7 1 8 -1 82 O23 2px 7 1 8 -1 83 O23 2py 7 1 8 1 84 O23 2py 7 1 8 1 85 O23 2py 7 1 8 1 86 N1 1s 9 1 10 -1 11 1 12 -1 87 N1 2px 9 1 10 -1 11 1 12 -1 88 N1 2px 9 1 10 -1 11 1 12 -1 89 N1 2py 9 1 10 1 11 1 12 1 90 N1 2py 9 1 10 1 11 1 12 1 91 N1 2pz 9 1 10 -1 11 -1 12 1 92 N1 2pz 9 1 10 -1 11 -1 12 1 93 N2 2py 13 1 14 1 94 N2 2py 13 1 14 1 Irreducible representation : b2 Basis function(s) of irrep: z, xz, Ry Basis Label Type Center Phase 95 FE 1s 1 1 2 -1 96 FE 1s 1 1 2 -1 97 FE 1s 1 1 2 -1 98 FE 1s 1 1 2 -1 99 FE 1s 1 1 2 -1 100 FE 1s 1 1 2 -1 101 FE 2px 1 1 2 -1 102 FE 2px 1 1 2 -1 103 FE 2px 1 1 2 -1 104 FE 2px 1 1 2 -1 105 FE 2px 1 1 2 -1 106 FE 2pz 1 1 2 1 107 FE 2pz 1 1 2 1 108 FE 2pz 1 1 2 1 109 FE 2pz 1 1 2 1 110 FE 2pz 1 1 2 1 111 FE 3d0 1 1 2 -1 112 FE 3d0 1 1 2 -1 113 FE 3d0 1 1 2 -1 114 FE 3d1+ 1 1 2 1 115 FE 3d1+ 1 1 2 1 116 FE 3d1+ 1 1 2 1 117 FE 3d2+ 1 1 2 -1 118 FE 3d2+ 1 1 2 -1 119 FE 3d2+ 1 1 2 -1 120 FE 4f0 1 1 2 1 121 FE 4f1+ 1 1 2 -1 122 FE 4f2+ 1 1 2 1 123 FE 4f3+ 1 1 2 -1 124 O1 2pz 6 1 125 O1 2pz 6 1 126 O1 2pz 6 1 127 O23 2pz 7 1 8 1 128 O23 2pz 7 1 8 1 129 O23 2pz 7 1 8 1 130 N1 1s 9 1 10 1 11 -1 12 -1 131 N1 2px 9 1 10 1 11 -1 12 -1 132 N1 2px 9 1 10 1 11 -1 12 -1 133 N1 2py 9 1 10 -1 11 -1 12 1 134 N1 2py 9 1 10 -1 11 -1 12 1 135 N1 2pz 9 1 10 1 11 1 12 1 136 N1 2pz 9 1 10 1 11 1 12 1 137 N2 1s 13 1 14 -1 138 N2 2px 13 1 14 -1 139 N2 2px 13 1 14 -1 140 N2 2pz 13 1 14 1 141 N2 2pz 13 1 14 1 Irreducible representation : a2 Basis function(s) of irrep: yz, Rx, I Basis Label Type Center Phase 142 FE 2py 1 1 2 -1 143 FE 2py 1 1 2 -1 144 FE 2py 1 1 2 -1 145 FE 2py 1 1 2 -1 146 FE 2py 1 1 2 -1 147 FE 3d2- 1 1 2 -1 148 FE 3d2- 1 1 2 -1 149 FE 3d2- 1 1 2 -1 150 FE 3d1- 1 1 2 1 151 FE 3d1- 1 1 2 1 152 FE 3d1- 1 1 2 1 153 FE 4f3- 1 1 2 -1 154 FE 4f2- 1 1 2 1 155 FE 4f1- 1 1 2 -1 156 O23 2pz 7 1 8 -1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 N1 1s 9 1 10 -1 11 -1 12 1 160 N1 2px 9 1 10 -1 11 -1 12 1 161 N1 2px 9 1 10 -1 11 -1 12 1 162 N1 2py 9 1 10 1 11 -1 12 -1 163 N1 2py 9 1 10 1 11 -1 12 -1 164 N1 2pz 9 1 10 -1 11 1 12 -1 165 N1 2pz 9 1 10 -1 11 1 12 -1 166 N2 2py 13 1 14 -1 167 N2 2py 13 1 14 -1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 116736 Words(Real*8) in the first phase (= 19 bins). SEWARD will use a sorting area of 7431076 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 36769435 Number of nonzero integrals = 37777606 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 51.99 0.04 ONEEL_ 11 63.16 0.05 M1INT 159 0.07 0.00 DRV2EL 1 933.29 0.75 SORT2 1 192.40 0.15 - - - - - - - - - - - - - - - - - - - - - - - - Total 1244.76 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 630.44 30.00 444.94 42.00 1554.44 3 COMFILE 2842.51 56.00 2.95 52.00 2892.95 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 446736.84 4619.00 1182464.00 60103.00 1626371.38 50 TEMP01 111680.00 1745.00 111680.00 57225.00 222640.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 6480.00 1295333.91 117424.00 1853459.63 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 933.29 k2 2.31 Seward 1244.76 Communication 0.00 Elapsed times: 1 k4 1323.81 k2 4.17 Seward 4469.32 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 5565. AO_ShlQ 26846. AO_ShlQ_Proc 24849. AO_ShlQ_Skip 1997. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 14028 83465192 DAB_EGP REAL 48 14028 83479228 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Mon Feb 3 16:47:51 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/32-/molcas/32-.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link INPORB /work1/yannick/Fer/C2V/32-/molcas/32-.Pt2Orb Existing link JOBIPH /work1/yannick/Fer/C2V/32-/molcas/32-.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/32-/molcas/32-.JobMix Existing link JOBOLD 32-.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/32-/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/32-/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/32-/molcas/purge.tmp009 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/32-/molcas/32-.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/32-/molcas/32-.OneInt Making symbolic link RELAX /work1/yannick/Fer/C2V/32-/molcas/32-.Relax Making symbolic link EXTRACT /work1/yannick/Fer/C2V/32-/molcas/32-.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link VBWFN /work1/yannick/Fer/C2V/32-/molcas/32-.VbWfn Making symbolic link TRAINT /work1/yannick/Fer/C2V/32-/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fer/C2V/32-/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fer/C2V/32-/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fer/C2V/32-/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fer/C2V/32-/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fer/C2V/32-/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fer/C2V/32-/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fer/C2V/32-/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fer/C2V/32-/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fer/C2V/32-/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fer/C2V/32-/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fer/C2V/32-/molcas/32-.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fer/C2V/32-/molcas/32-.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fer/C2V/32-/molcas/32-.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fer/C2V/32-/molcas/32-.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fer/C2V/32-/molcas/32-.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fer/C2V/32-/molcas/32-.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fer/C2V/32-/molcas/32-.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fer/C2V/32-/molcas/32-.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fer/C2V/32-/molcas/32-.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fer/C2V/32-/molcas/32-.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fer/C2V/32-/molcas/32-.GV.off Making symbolic link GV1.off /work1/yannick/Fer/C2V/32-/molcas/32-.GV1.off Existing file returncode --- Start Module: rasscf at Mon Feb 3 16:47:52 CET 2003 Input File: yannick.temp_interpret.24636 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 16:47:52 grabit: MOLCASDISK is 1024 MBytes Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 16:40:30 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 1.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 4940 Number of determinants 6296 Number of root(s) required 3 Root chosen for geometry opt. 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 No convergence in the CI section: MAXJT will be increased to 54 1 52 9 0 -303.49561344 0.00E+00 1 24 4 0.68E-01 -0.24E-01 0.80 0.00 SX NO 5.12 No convergence in the CI section: MAXJT will be increased to 56 2 54 6 0 -303.51298473 -0.17E-01 1 34 2 0.46E-01 0.43E-01 0.81 1.02 QN YES 2.72 No convergence in the CI section: MAXJT will be increased to 58 3 56 5 0 -303.51734626 -0.44E-02 1 24 4 -0.53E-01 -0.14E-01 0.81 1.04 QN YES 2.75 4 40 5 0 -303.51888867 -0.15E-02 1 24 4 -0.29E-01 0.88E-02 0.81 1.41 QN YES 2.27 5 27 5 0 -303.51955367 -0.67E-03 2 51 1 -0.42E-02 -0.17E-02 0.81 1.04 QN YES 1.87 6 7 4 0 -303.51958515 -0.31E-04 1 33 2 -0.12E-02 0.95E-03 0.81 1.23 QN YES 1.25 7 47 4 0 -303.51959278 -0.76E-05 2 51 1 0.54E-03 0.35E-03 0.81 1.09 QN YES 2.44 8 11 4 0 -303.51959358 -0.80E-06 2 51 1 0.32E-03 0.20E-03 0.81 1.28 QN YES 1.34 9 46 4 0 -303.51959380 -0.22E-06 2 41 3 0.52E-04 0.34E-04 0.81 1.12 QN YES 2.43 10 11 4 0 -303.51959383 -0.30E-07 2 51 1 -0.44E-04 0.21E-04 0.81 1.40 QN YES 1.35 11 39 3 0 -303.51959384 -0.11E-07 2 51 1 -0.23E-04 0.93E-05 0.81 1.15 QN YES 2.18 12 7 3 0 -303.51959384 -0.14E-08 6 34 1 0.50E-05 0.43E-05 0.81 1.36 QN YES 1.22 Convergence after 12 iterations 13 55 3 0 -303.51959384 -0.40E-09 2 51 1 0.41E-05 0.43E-05 0.81 1.36 QN YES 2.72 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.551130 conf/sym 111 22 333 44 Coeff Weight 3 22u 22 0uu 00 0.12713 0.01616 6 2u2 22 u0u 00 0.12170 0.01481 15 222 2u 00u u0 0.12790 0.01636 24 222 u2 00u 0u -0.12367 0.01529 30 22u 20 0uu 20 -0.13643 0.01861 53 2u2 20 u0u 20 -0.13053 0.01704 108 22u du 0du uu 0.06575 0.00432 117 22u du 0uu ud 0.10074 0.01015 131 2u2 du d0u uu 0.06132 0.00376 140 2u2 du u0u ud 0.09685 0.00938 159 u22 du 002 uu -0.06372 0.00406 186 22u ud 0uu du 0.10933 0.01195 189 22u ud 0uu ud 0.05807 0.00337 209 2u2 ud u0u du 0.10485 0.01099 212 2u2 ud u0u ud 0.05533 0.00306 264 22u 02 0uu 02 -0.12347 0.01525 287 2u2 02 u0u 02 -0.11828 0.01399 314 2u0 22 u2u 00 0.12878 0.01658 361 20u 22 2uu 00 0.12000 0.01440 387 udu 22 uu2 00 -0.06306 0.00398 526 222 u0 00u 2u -0.13268 0.01760 556 222 0u 00u u2 0.12421 0.01543 562 220 2u 02u u0 0.13536 0.01832 586 2ud 2u duu u0 0.06297 0.00396 587 2ud 2u udu u0 0.11097 0.01231 617 u2d 2u 0u2 u0 -0.06185 0.00383 637 202 2u 20u u0 0.12067 0.01456 668 ud2 2u u02 u0 -0.06345 0.00403 722 2uu 2d uuu d0 -0.11857 0.01406 806 220 u2 02u 0u -0.13086 0.01713 830 2ud u2 duu 0u -0.06080 0.00370 831 2ud u2 udu 0u -0.10741 0.01154 861 u2d u2 0u2 0u 0.05966 0.00356 881 202 u2 20u 0u -0.11682 0.01365 912 ud2 u2 u02 0u 0.06137 0.00377 969 2uu d2 uuu 0d 0.11097 0.01232 1051 22u uu 0du du 0.05548 0.00308 1102 2u2 uu d0u du 0.05164 0.00267 1235 2uu 2u ddu u0 -0.06035 0.00364 1397 2uu u2 ddu 0u 0.05837 0.00341 1544 22u 00 0uu 22 0.13242 0.01754 1567 2u2 00 u0u 22 0.12678 0.01607 1594 2u0 20 u2u 20 -0.13810 0.01907 1641 20u 20 2uu 20 -0.12863 0.01655 1667 udu 20 uu2 20 0.06783 0.00460 1790 2u0 du d2u uu 0.06487 0.00421 1801 2u0 du u2u ud 0.10246 0.01050 1820 u20 du 022 uu 0.06758 0.00457 1837 20u du 2du uu 0.06205 0.00385 1848 20u du 2uu ud 0.09506 0.00904 1937 u02 du 202 uu 0.05994 0.00359 1990 2u0 ud u2u du 0.11087 0.01229 1993 2u0 ud u2u ud 0.05858 0.00343 2037 20u ud 2uu du 0.10321 0.01065 2040 20u ud 2uu ud 0.05479 0.00300 2063 udu ud uu2 du -0.05455 0.00298 2212 2u0 02 u2u 02 -0.12511 0.01565 2259 20u 02 2uu 02 -0.11667 0.01361 2285 udu 02 uu2 02 0.06121 0.00375 2468 220 u0 02u 2u -0.14037 0.01970 2492 2ud u0 duu 2u -0.06519 0.00425 2493 2ud u0 udu 2u -0.11515 0.01326 2523 u2d u0 0u2 2u 0.06442 0.00415 2543 202 u0 20u 2u -0.12516 0.01567 2574 ud2 u0 u02 2u 0.06600 0.00436 2628 2uu d0 uuu 2d 0.11900 0.01416 2712 220 0u 02u u2 0.13141 0.01727 2736 2ud 0u duu u2 0.06117 0.00374 2737 2ud 0u udu u2 0.10779 0.01162 2767 u2d 0u 0u2 u2 -0.05992 0.00359 2787 202 0u 20u u2 0.11730 0.01376 2818 ud2 0u u02 u2 -0.06158 0.00379 2847 200 2u 22u u0 0.12766 0.01630 2875 ud0 2u u22 u0 0.06726 0.00452 2926 u0d 2u 2u2 u0 0.05807 0.00337 3028 2uu 0d uuu d2 -0.11518 0.01327 3162 200 u2 22u 0u -0.12356 0.01527 3190 ud0 u2 u22 0u -0.06505 0.00423 3241 u0d u2 2u2 0u -0.05606 0.00314 3460 2u0 uu d2u du 0.05465 0.00299 3563 20u uu 2du du 0.05238 0.00274 4028 2uu u0 ddu 2u 0.06257 0.00391 4193 2uu 0u ddu u2 -0.05863 0.00344 4595 2u0 00 u2u 22 0.13408 0.01798 4602 20u 00 2uu 22 0.12497 0.01562 4608 udu 00 uu2 22 -0.06581 0.00433 4637 u00 du 222 uu -0.06357 0.00404 4673 200 u0 22u 2u -0.13237 0.01752 4681 ud0 u0 u22 2u -0.06993 0.00489 4692 u0d u0 2u2 2u -0.06049 0.00366 4730 200 0u 22u u2 0.12405 0.01539 4738 ud0 0u u22 u2 0.06526 0.00426 4749 u0d 0u 2u2 u2 0.05629 0.00317 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.520919 conf/sym 111 22 333 44 Coeff Weight 1 22u 22 uu0 00 0.06988 0.00488 5 2u2 22 uu0 00 0.11839 0.01402 10 u22 22 u0u 00 -0.05279 0.00279 11 u22 22 0uu 00 0.09557 0.00913 13 222 2u u00 u0 -0.06876 0.00473 14 222 2u 0u0 u0 0.12784 0.01634 22 222 u2 u00 0u 0.06453 0.00416 23 222 u2 0u0 0u -0.12090 0.01462 28 22u 20 uu0 20 -0.07559 0.00571 52 2u2 20 uu0 20 -0.12785 0.01635 77 u22 20 u0u 20 0.05681 0.00323 78 u22 20 0uu 20 -0.10281 0.01057 106 22u du 020 uu 0.09483 0.00899 115 22u du uu0 ud 0.05610 0.00315 128 2u2 du du0 uu 0.06049 0.00366 139 2u2 du uu0 ud 0.09540 0.00910 158 u22 du 0ud uu -0.05426 0.00294 165 u22 du 0uu ud 0.08062 0.00650 178 22u ud 020 uu -0.05122 0.00262 184 22u ud uu0 du 0.05881 0.00346 208 2u2 ud uu0 du 0.10060 0.01012 211 2u2 ud uu0 ud 0.05414 0.00293 234 u22 ud 0uu du 0.08325 0.00693 262 22u 02 uu0 02 -0.06717 0.00451 286 2u2 02 uu0 02 -0.11410 0.01302 311 u22 02 u0u 02 0.05083 0.00258 312 u22 02 0uu 02 -0.09216 0.00849 338 u20 22 u2u 00 -0.05773 0.00333 434 uud 22 u2u 00 -0.08717 0.00760 457 u02 22 2uu 00 -0.08877 0.00788 483 0u2 22 uu2 00 0.07798 0.00608 524 222 u0 u00 2u 0.06980 0.00487 525 222 u0 0u0 2u -0.13060 0.01706 554 222 0u u00 u2 -0.06610 0.00437 555 222 0u 0u0 u2 0.12315 0.01517 558 220 2u u20 u0 0.07539 0.00568 584 2ud 2u u20 u0 0.09294 0.00864 614 u2d 2u 02u u0 0.08658 0.00750 635 202 2u 2u0 u0 0.11846 0.01403 667 ud2 2u uud u0 -0.07761 0.00602 695 022 2u 0u2 u0 -0.08377 0.00702 714 2uu 2d u20 u0 0.05008 0.00251 748 u2u 2d uuu d0 0.05376 0.00289 774 uu2 2d uuu d0 0.08923 0.00796 802 220 u2 u20 0u -0.07077 0.00501 828 2ud u2 u20 0u -0.08807 0.00776 858 u2d u2 02u 0u -0.08257 0.00682 879 202 u2 2u0 0u -0.11213 0.01257 911 ud2 u2 uud 0u 0.07338 0.00538 939 022 u2 0u2 0u 0.07961 0.00634 958 2uu d2 u20 0u -0.05075 0.00258 995 u2u d2 uuu 0d -0.05101 0.00260 1021 uu2 d2 uuu 0d -0.08456 0.00715 1542 22u 00 uu0 22 0.07264 0.00528 1566 2u2 00 uu0 22 0.12316 0.01517 1591 u22 00 u0u 22 -0.05469 0.00299 1592 u22 00 0uu 22 0.09911 0.00982 1618 u20 20 u2u 20 0.06209 0.00385 1691 02u 20 uu2 20 -0.05182 0.00269 1714 uud 20 u2u 20 0.09323 0.00869 1737 u02 20 2uu 20 0.09541 0.00910 1763 0u2 20 uu2 20 -0.08345 0.00696 1836 20u du 220 uu 0.08804 0.00775 1864 udu du u2d uu 0.06391 0.00408 1892 02u du 022 uu 0.06266 0.00393 1921 uud du u2u ud -0.07152 0.00511 1935 u02 du 2ud uu 0.05008 0.00251 1944 u02 du 2uu ud -0.07495 0.00562 1970 0u2 du uu2 ud 0.06268 0.00393 2110 uud ud u2u du -0.07448 0.00555 2133 u02 ud 2uu du -0.07742 0.00599 2159 0u2 ud uu2 du 0.06631 0.00440 2236 u20 02 u2u 02 0.05558 0.00309 2332 uud 02 u2u 02 0.08438 0.00712 2355 u02 02 2uu 02 0.08564 0.00733 2381 0u2 02 uu2 02 -0.07526 0.00566 2464 220 u0 u20 2u -0.07651 0.00585 2490 2ud u0 u20 2u -0.09489 0.00900 2520 u2d u0 02u 2u -0.08812 0.00776 2541 202 u0 2u0 2u -0.12098 0.01464 2573 ud2 u0 uud 2u 0.07904 0.00625 2601 022 u0 0u2 2u 0.08521 0.00726 2620 2uu d0 u20 2u -0.05475 0.00300 2654 u2u d0 uuu 2d -0.05485 0.00301 2680 uu2 d0 uuu 2d -0.09084 0.00825 2708 220 0u u20 u2 0.07247 0.00525 2734 2ud 0u u20 u2 0.08965 0.00804 2764 u2d 0u 02u u2 0.08390 0.00704 2785 202 0u 2u0 u2 0.11416 0.01303 2817 ud2 0u uud u2 -0.07474 0.00559 2845 022 0u 0u2 u2 -0.08081 0.00653 2901 020 2u u22 u0 -0.05179 0.00268 2925 u0d 2u 22u u0 -0.08105 0.00657 2953 0ud 2u u22 u0 -0.06169 0.00381 2978 002 2u 2u2 u0 -0.07779 0.00605 3054 u2u 0d uuu d2 0.05178 0.00268 3080 uu2 0d uuu d2 0.08612 0.00742 3240 u0d u2 22u 0u 0.07739 0.00599 3268 0ud u2 u22 0u 0.05880 0.00346 3293 002 u2 2u2 0u 0.07398 0.00547 4599 u20 00 u2u 22 -0.05976 0.00357 4615 uud 00 u2u 22 -0.09019 0.00813 4618 u02 00 2uu 22 -0.09201 0.00847 4624 0u2 00 uu2 22 0.08051 0.00648 4645 00u du 222 uu 0.05834 0.00340 4687 020 u0 u22 2u 0.05231 0.00274 4691 u0d u0 22u 2u 0.08247 0.00680 4699 0ud u0 u22 2u 0.06270 0.00393 4704 002 u0 2u2 2u 0.07912 0.00626 4748 u0d 0u 22u u2 -0.07859 0.00618 4756 0ud 0u u22 u2 -0.05964 0.00356 4761 002 0u 2u2 u2 -0.07507 0.00563 printout of CI-coefficients larger than 0.05 for root 3 energy= -303.486732 conf/sym 111 22 333 44 Coeff Weight 1 22u 22 uu0 00 0.12112 0.01467 5 2u2 22 uu0 00 -0.06901 0.00476 10 u22 22 u0u 00 -0.09327 0.00870 11 u22 22 0uu 00 -0.05332 0.00284 13 222 2u u00 u0 -0.12258 0.01503 14 222 2u 0u0 u0 -0.07294 0.00532 22 222 u2 u00 0u 0.11591 0.01344 23 222 u2 0u0 0u 0.06909 0.00477 28 22u 20 uu0 20 -0.13094 0.01714 52 2u2 20 uu0 20 0.07442 0.00554 77 u22 20 u0u 20 0.10038 0.01008 78 u22 20 0uu 20 0.05737 0.00329 105 22u du ud0 uu -0.07275 0.00529 106 22u du 020 uu -0.05390 0.00290 115 22u du uu0 ud 0.09712 0.00943 127 2u2 du 200 uu -0.08071 0.00651 139 2u2 du uu0 ud -0.05623 0.00316 157 u22 du u0d uu 0.05353 0.00287 164 u22 du u0u ud -0.07868 0.00619 184 22u ud uu0 du 0.10257 0.01052 187 22u ud uu0 ud 0.05605 0.00314 208 2u2 ud uu0 du -0.05878 0.00346 233 u22 ud u0u du -0.08103 0.00657 262 22u 02 uu0 02 -0.11717 0.01373 286 2u2 02 uu0 02 0.06707 0.00450 311 u22 02 u0u 02 0.09037 0.00817 312 u22 02 0uu 02 0.05183 0.00269 338 u20 22 u2u 00 -0.09790 0.00958 385 udu 22 2uu 00 -0.07467 0.00558 411 02u 22 uu2 00 0.08232 0.00678 434 uud 22 u2u 00 0.05076 0.00258 457 u02 22 2uu 00 0.05131 0.00263 524 222 u0 u00 2u 0.12528 0.01569 525 222 u0 0u0 2u 0.07456 0.00556 554 222 0u u00 u2 -0.11858 0.01406 555 222 0u 0u0 u2 -0.07079 0.00501 558 220 2u u20 u0 0.12937 0.01674 583 2ud 2u 2u0 u0 0.08096 0.00655 584 2ud 2u u20 u0 -0.05556 0.00309 613 u2d 2u udu u0 -0.06219 0.00387 615 u2d 2u uud u0 -0.07940 0.00630 635 202 2u 2u0 u0 -0.07011 0.00492 663 ud2 2u 20u u0 -0.07549 0.00570 694 022 2u u02 u0 0.08332 0.00694 748 u2u 2d uuu d0 0.09216 0.00849 774 uu2 2d uuu d0 -0.05099 0.00260 802 220 u2 u20 0u -0.12231 0.01496 827 2ud u2 2u0 0u -0.07645 0.00584 828 2ud u2 u20 0u 0.05276 0.00278 857 u2d u2 udu 0u 0.05929 0.00352 859 u2d u2 uud 0u 0.07501 0.00563 879 202 u2 2u0 0u 0.06652 0.00443 907 ud2 u2 20u 0u 0.07191 0.00517 938 022 u2 u02 0u -0.07923 0.00628 995 u2u d2 uuu 0d -0.08748 0.00765 1542 22u 00 uu0 22 0.12661 0.01603 1566 2u2 00 uu0 22 -0.07229 0.00523 1591 u22 00 u0u 22 -0.09721 0.00945 1592 u22 00 0uu 22 -0.05574 0.00311 1618 u20 20 u2u 20 0.10534 0.01110 1665 udu 20 2uu 20 0.07973 0.00636 1691 02u 20 uu2 20 -0.08817 0.00777 1714 uud 20 u2u 20 -0.05429 0.00295 1737 u02 20 2uu 20 -0.05511 0.00304 1788 2u0 du 220 uu 0.08516 0.00725 1816 u20 du u2d uu 0.05645 0.00319 1825 u20 du u2u ud -0.08248 0.00680 1836 20u du 220 uu -0.05187 0.00269 1872 udu du 2uu ud -0.05974 0.00357 1898 02u du uu2 ud 0.06566 0.00431 1911 uud du 2ud uu 0.05342 0.00285 1961 0u2 du 202 uu -0.05476 0.00300 2014 u20 ud u2u du -0.08493 0.00721 2061 udu ud 2uu du -0.06283 0.00395 2087 02u ud uu2 du 0.06955 0.00484 2236 u20 02 u2u 02 0.09482 0.00899 2283 udu 02 2uu 02 0.07259 0.00527 2309 02u 02 uu2 02 -0.07984 0.00637 2464 220 u0 u20 2u -0.13218 0.01747 2489 2ud u0 2u0 2u -0.08282 0.00686 2490 2ud u0 u20 2u 0.05675 0.00322 2519 u2d u0 udu 2u 0.06346 0.00403 2520 u2d u0 02u 2u 0.05049 0.00255 2521 u2d u0 uud 2u 0.08097 0.00656 2541 202 u0 2u0 2u 0.07165 0.00513 2569 ud2 u0 20u 2u 0.07675 0.00589 2600 022 u0 u02 2u -0.08484 0.00720 2619 2uu d0 2u0 2u 0.05172 0.00268 2654 u2u d0 uuu 2d -0.09406 0.00885 2680 uu2 d0 uuu 2d 0.05228 0.00273 2708 220 0u u20 u2 0.12510 0.01565 2733 2ud 0u 2u0 u2 0.07824 0.00612 2734 2ud 0u u20 u2 -0.05401 0.00292 2763 u2d 0u udu u2 -0.06036 0.00364 2765 u2d 0u uud u2 -0.07679 0.00590 2785 202 0u 2u0 u2 -0.06814 0.00464 2813 ud2 0u 20u u2 -0.07337 0.00538 2844 022 0u u02 u2 0.08081 0.00653 2873 ud0 2u 22u u0 -0.07875 0.00620 2901 020 2u u22 u0 -0.08705 0.00758 2952 0ud 2u 2u2 u0 -0.05404 0.00292 3054 u2u 0d uuu d2 0.08929 0.00797 3188 ud0 u2 22u 0u 0.07498 0.00562 3216 020 u2 u22 0u 0.08275 0.00685 3267 0ud u2 2u2 0u 0.05126 0.00263 4599 u20 00 u2u 22 -0.10198 0.01040 4606 udu 00 2uu 22 -0.07745 0.00600 4612 02u 00 uu2 22 0.08548 0.00731 4615 uud 00 u2u 22 0.05285 0.00279 4618 u02 00 2uu 22 0.05361 0.00287 4641 0u0 du 222 uu 0.05722 0.00327 4679 ud0 u0 22u 2u 0.08004 0.00641 4687 020 u0 u22 2u 0.08860 0.00785 4698 0ud u0 2u2 2u 0.05510 0.00304 4736 ud0 0u 22u u2 -0.07651 0.00585 4744 020 0u u22 u2 -0.08439 0.00712 4755 0ud 0u 2u2 u2 -0.05233 0.00274 Natural orbitals and occupation numbers for root 1 sym 1: 1.828423 1.031397 0.969209 sym 2: 1.015699 0.961742 sym 3: 0.968588 1.030835 1.171519 sym 4: 1.038306 0.984282 Natural orbitals and occupation numbers for root 2 sym 1: 1.215483 1.016553 1.685354 sym 2: 1.018817 0.962487 sym 3: 0.980261 1.314556 0.787736 sym 4: 1.037864 0.980888 Natural orbitals and occupation numbers for root 3 sym 1: 1.218400 1.707977 0.984833 sym 2: 1.016219 0.961934 sym 3: 1.287131 1.012924 0.788627 sym 4: 1.038280 0.983676 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 1.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 4940 Number of determinants 6296 Number of root(s) required 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 Root passed to geometry opt. 3 Final optimization conditions: ------------------------------ Average CI energy -303.51959384 RASSCF energy for state 3 -303.48673210 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.285E-04 Max non-diagonal density matrix element 0.428E-05 Maximum BLB matrix element 0.405E-05 (orbital pair 2, 51 in symmetry 1) Norm of electronic gradient 0.132E+00 Final state energy(ies): ------------------------ root number 1 E = -303.55113021 a.u. root number 2 E = -303.52091922 a.u. root number 3 E = -303.48673210 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6834 -3.1216 -3.1129 -1.5532 -1.5355 -0.9696 -0.9103 -0.8249 -0.7977 -0.7490 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE 1s 0.6130 -0.0009 0.0000 -0.0396 -0.0004 -0.0814 0.0001 -0.0533 0.0006 -0.0002 2 FE 1s 1.0869 -0.0023 -0.0001 -0.0824 -0.0007 -0.1751 0.0003 -0.0964 0.0012 -0.0003 3 FE 1s 0.7211 0.0006 0.0001 -0.0664 -0.0007 -0.1423 0.0004 -0.1655 0.0020 -0.0005 4 FE 1s 0.0238 0.0032 0.0001 0.1728 0.0012 0.2423 0.0004 0.0389 -0.0007 -0.0011 5 FE 1s -0.0081 -0.0026 -0.0002 -0.0136 0.0002 -0.0567 -0.0004 0.0253 -0.0002 0.0008 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0000 0.0119 0.0000 0.0473 -0.0005 0.0001 7 FE 2px 0.0000 -0.0002 0.1579 0.0001 -0.0091 0.0000 0.0128 -0.0002 -0.0117 0.0047 8 FE 2px 0.0000 -0.0011 1.0474 0.0007 -0.0634 0.0003 0.0912 -0.0013 -0.0835 0.0337 9 FE 2px 0.0000 -0.0005 0.5509 0.0002 -0.0197 0.0000 0.0308 -0.0009 -0.0656 0.0500 10 FE 2px 0.0001 -0.0003 0.0051 -0.0004 0.0470 0.0003 -0.0728 0.0014 0.1081 -0.0613 11 FE 2px 0.0001 0.0000 0.0002 0.0000 -0.0028 0.0002 -0.0024 0.0036 0.2202 -0.2146 12 FE 2pz -0.0001 -0.1572 -0.0002 0.0099 0.0001 0.0152 0.0000 -0.0168 0.0002 0.0000 13 FE 2pz -0.0004 -1.0425 -0.0010 0.0693 0.0006 0.1082 -0.0002 -0.1199 0.0014 -0.0003 14 FE 2pz 0.0007 -0.5537 -0.0007 0.0274 0.0004 0.0307 -0.0002 -0.1047 0.0014 -0.0003 15 FE 2pz -0.0010 -0.0057 0.0003 -0.0647 -0.0008 -0.0422 0.0003 0.2932 -0.0040 0.0005 16 FE 2pz 0.0010 0.0027 0.0000 0.0105 0.0000 0.0434 0.0002 0.1800 -0.0026 0.0002 17 FE 3d0 0.0025 0.0017 0.0000 0.0023 0.0003 0.0420 -0.0011 -0.0074 -0.0021 -0.0006 18 FE 3d0 0.0019 0.0047 0.0000 0.0050 0.0002 0.0314 -0.0005 0.0134 -0.0012 -0.0001 19 FE 3d0 0.0002 -0.0080 -0.0004 0.0110 0.0003 -0.0003 -0.0001 0.0269 -0.0001 0.0005 20 FE 3d1+ 0.0000 0.0000 0.0018 0.0004 -0.0341 0.0005 0.1331 0.0008 0.0532 -0.0879 21 FE 3d1+ -0.0001 0.0001 0.0010 0.0003 -0.0306 0.0002 0.0660 0.0012 0.0651 -0.0916 22 FE 3d1+ 0.0001 0.0001 0.0015 -0.0002 0.0008 -0.0003 0.0298 0.0022 0.1438 -0.1443 23 FE 3d2+ 0.0001 0.0000 -0.0012 -0.0002 0.0222 0.0003 -0.0484 -0.0012 -0.0993 -0.0386 24 FE 3d2+ 0.0007 -0.0001 -0.0006 -0.0006 0.0178 -0.0008 -0.0198 -0.0019 -0.0860 -0.0116 25 FE 3d2+ -0.0003 0.0000 0.0014 -0.0001 0.0076 -0.0003 -0.0482 -0.0030 -0.1711 0.1480 26 FE 4f0 -0.0003 -0.0010 0.0000 0.0010 0.0000 -0.0001 0.0001 -0.0009 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0001 0.0011 0.0000 0.0010 -0.0001 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 0.0000 -0.0017 0.0002 0.0023 0.0009 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0004 0.0004 0.0013 0.0000 0.0007 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0002 0.0005 -0.0001 0.0650 0.0999 -0.1270 0.1909 0.0250 0.0084 0.0429 31 H1 1s -0.0005 0.0007 -0.0005 -0.0001 0.0119 -0.0488 0.0819 0.0503 0.0906 -0.0521 32 H2 1s 0.0004 0.0009 0.0002 0.1332 -0.0978 -0.2555 -0.1896 0.0502 -0.0092 -0.0424 33 H2 1s -0.0011 0.0013 0.0006 0.0005 -0.0119 -0.0978 -0.0812 0.0963 -0.0922 0.0532 34 O1 1s -0.0005 -0.0030 -0.0037 -0.2473 -0.3639 -0.0066 0.0551 0.0268 0.0273 0.0106 35 O1 1s -0.0002 0.0040 0.0062 0.2840 0.4276 0.0187 -0.0974 -0.0297 0.0116 -0.1026 36 O1 2px -0.0005 -0.0031 -0.0037 0.0131 0.0316 -0.2641 0.3975 0.0613 0.0282 0.0773 37 O1 2px -0.0001 -0.0039 -0.0024 0.0054 0.0048 -0.2122 0.3302 0.0252 -0.0090 0.0921 38 O1 2px 0.0017 -0.0003 -0.0002 0.0227 0.0132 -0.0152 0.0611 -0.0281 -0.1058 0.1034 39 O23 1s -0.0012 -0.0063 0.0039 -0.5058 0.3555 -0.0134 -0.0548 0.0525 -0.0280 -0.0098 40 O23 1s -0.0001 0.0075 -0.0056 0.5821 -0.4186 0.0386 0.0975 -0.0617 -0.0114 0.1014 41 O23 2px 0.0007 0.0032 -0.0009 -0.0135 0.0211 0.2659 0.0942 -0.0576 0.4389 0.5947 42 O23 2px 0.0004 0.0037 0.0017 -0.0051 0.0038 0.2142 0.0849 -0.0236 0.3291 0.5265 43 O23 2px -0.0018 0.0004 0.0002 -0.0230 0.0076 0.0149 0.0097 0.0227 -0.1962 0.3316 44 O23 2py 0.0009 0.0055 -0.0039 -0.0236 0.0238 0.4605 0.4018 -0.1083 -0.2188 -0.2552 45 O23 2py 0.0004 0.0064 -0.0032 -0.0093 0.0029 0.3707 0.3307 -0.0470 -0.1999 -0.1979 46 O23 2py -0.0028 0.0005 -0.0004 -0.0396 0.0102 0.0267 0.0640 0.0460 -0.0095 -0.0714 47 N1 1s 0.0020 -0.0023 0.0016 0.0040 -0.0008 0.0258 0.0073 0.1534 0.0835 -0.0723 48 N1 2px 0.0001 0.0018 -0.0009 -0.0061 0.0015 -0.0585 -0.0179 -0.3675 -0.2062 0.1727 49 N1 2px -0.0009 0.0011 -0.0033 -0.0036 -0.0140 -0.0422 -0.0060 -0.3051 -0.3362 0.2936 50 N1 2py 0.0001 0.0030 -0.0019 -0.0105 0.0004 -0.1012 -0.0301 -0.6362 -0.3686 0.3184 51 N1 2py -0.0016 0.0018 -0.0013 -0.0067 0.0043 -0.0734 -0.0381 -0.5248 -0.3892 0.3204 52 N1 2pz 0.0002 0.0023 -0.0015 -0.0094 0.0004 -0.0834 -0.0233 -0.5086 -0.3077 0.2549 53 N1 2pz -0.0021 0.0065 -0.0016 -0.0057 -0.0004 -0.0808 -0.0280 -0.6299 -0.3245 0.2945 54 N2 1s 0.0010 -0.0011 -0.0016 0.0020 0.0009 0.0128 -0.0074 0.0747 -0.0864 0.0729 55 N2 2px -0.0002 -0.0017 -0.0020 0.0060 0.0013 0.0580 -0.0352 0.3573 -0.4365 0.3652 56 N2 2px 0.0007 -0.0010 -0.0026 0.0039 -0.0031 0.0420 -0.0364 0.2920 -0.5174 0.4273 57 N2 2pz 0.0002 0.0011 0.0015 -0.0047 -0.0005 -0.0414 0.0235 -0.2470 0.3172 -0.2570 58 N2 2pz -0.0009 0.0033 0.0018 -0.0029 0.0003 -0.0403 0.0282 -0.3073 0.3365 -0.2974 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1869 -0.1546 -0.1424 -0.0892 -0.0703 -0.0407 -0.0112 Occ. No. 1.4207 1.2617 1.2034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0033 0.0005 0.0000 -0.0352 0.0000 0.0161 -0.0540 0.0003 0.0000 0.0033 2 FE 1s -0.0062 0.0012 0.0000 -0.0831 0.0000 0.0274 -0.1232 0.0006 0.0000 0.0079 3 FE 1s -0.0080 0.0003 0.0000 -0.0578 0.0000 0.0662 -0.1111 0.0009 0.0004 0.0045 4 FE 1s 0.0648 -0.0035 0.0011 0.5359 0.0045 -0.1257 1.0468 -0.0062 -0.0071 -1.2152 5 FE 1s -0.0119 0.0010 -0.0004 0.0511 0.0015 0.8017 2.6085 -0.0062 0.0073 -0.2624 6 FE 1s -0.0031 0.0000 0.0000 0.9423 -0.0017 -0.4383 -1.7745 0.0041 -0.0013 0.3742 7 FE 2px 0.0000 -0.0010 0.0025 0.0000 0.0055 0.0000 0.0000 0.0048 0.0017 0.0003 8 FE 2px -0.0002 -0.0073 0.0179 -0.0001 0.0402 -0.0001 0.0000 0.0348 0.0126 0.0019 9 FE 2px 0.0002 0.0111 -0.0054 0.0000 -0.0187 0.0000 0.0001 0.0270 0.0144 0.0008 10 FE 2px -0.0003 -0.0195 -0.0090 -0.0007 0.5458 -0.0001 -0.0029 -1.0359 0.1394 -0.0167 11 FE 2px -0.0007 -0.0587 0.0498 0.0024 -1.9009 0.0036 0.0054 1.4293 -0.7555 0.0500 12 FE 2pz 0.0020 0.0000 0.0000 0.0003 0.0000 -0.0053 0.0033 0.0000 0.0000 -0.0101 13 FE 2pz 0.0147 -0.0002 0.0000 0.0022 -0.0001 -0.0388 0.0237 -0.0003 -0.0001 -0.0738 14 FE 2pz 0.0042 -0.0001 0.0001 0.0465 0.0000 0.0206 0.0712 -0.0003 0.0001 -0.0276 15 FE 2pz -0.0338 0.0008 -0.0003 -0.4300 -0.0022 -0.4568 -0.7093 0.0029 0.0004 1.0976 16 FE 2pz 0.0146 -0.0004 0.0000 0.4364 0.0064 2.3239 0.5345 0.0032 0.0063 -3.0742 17 FE 3d0 1.1939 -0.0256 -0.0020 -0.0223 -0.0002 -0.0302 -0.0315 0.0003 0.0008 -0.1166 18 FE 3d0 0.4037 -0.0071 -0.0002 -0.0184 -0.0001 -0.0061 -0.0319 0.0000 0.0003 -0.1341 19 FE 3d0 0.0398 -0.0001 0.0002 0.0924 -0.0016 -0.3661 0.3562 -0.0036 -0.0051 1.4506 20 FE 3d1+ 0.0080 0.4578 -1.1643 0.0001 0.0092 -0.0001 0.0000 -0.0445 0.0931 0.0011 21 FE 3d1+ 0.0023 0.1306 -0.3467 0.0001 -0.0332 0.0000 0.0002 0.0446 0.0287 0.0009 22 FE 3d1+ -0.0015 -0.0745 0.0680 -0.0003 0.2572 -0.0006 0.0000 0.1905 -0.1083 -0.0143 23 FE 3d2+ -0.0245 -1.1692 -0.4331 0.0003 0.0259 0.0000 0.0005 0.0629 0.0467 0.0016 24 FE 3d2+ -0.0085 -0.3503 -0.1346 -0.0003 0.0175 0.0004 -0.0006 -0.0345 0.0513 0.0019 25 FE 3d2+ 0.0014 0.0986 -0.0781 0.0004 -0.0864 -0.0013 0.0022 0.9302 -0.4086 -0.0194 26 FE 4f0 -0.0025 -0.0001 0.0002 -0.0008 0.0001 0.0007 -0.0015 0.0006 0.0005 0.0041 27 FE 4f1+ 0.0000 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ -0.0001 -0.0010 0.0002 0.0001 -0.0001 -0.0002 0.0000 -0.0011 -0.0027 -0.0007 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0201 -0.0239 0.0282 0.0149 -0.0041 -0.0220 0.0418 -0.0378 0.0455 -0.0038 31 H1 1s 0.0057 -0.0470 0.0426 -0.0611 -0.0762 0.0299 -0.1775 0.3696 -0.2476 -0.1168 32 H2 1s 0.0411 0.0228 -0.0283 0.0299 0.0041 -0.0443 0.0840 0.0369 -0.0462 -0.0088 33 H2 1s 0.0136 0.0469 -0.0428 -0.1237 0.0756 0.0604 -0.3578 -0.3674 0.2463 -0.2448 34 O1 1s 0.0052 -0.0509 0.0376 0.0399 -0.0383 -0.0394 0.0599 -0.0495 0.0334 -0.0296 35 O1 1s -0.0289 0.0870 -0.0552 -0.1268 0.2057 0.1239 -0.2251 0.0418 -0.0293 0.0536 36 O1 2px 0.0266 -0.0582 0.0559 -0.0260 0.0619 0.0221 -0.0295 0.1068 -0.1044 -0.0224 37 O1 2px 0.0373 -0.0684 0.0626 0.0038 0.1208 0.0502 0.0116 0.0701 -0.1458 -0.0015 38 O1 2px 0.0183 0.0004 0.0005 0.2475 0.4338 -0.0997 0.7212 -1.8663 1.3637 -0.0781 39 O23 1s 0.0130 0.0505 -0.0376 0.0799 0.0382 -0.0793 0.1201 0.0484 -0.0334 -0.0563 40 O23 1s -0.0627 -0.0850 0.0549 -0.2533 -0.2050 0.2492 -0.4504 -0.0379 0.0296 0.1009 41 O23 2px -0.0284 -0.0984 -0.0745 0.0257 0.1078 -0.0221 0.0292 -0.0547 -0.1223 0.0244 42 O23 2px -0.0397 -0.0971 -0.0758 -0.0042 0.0729 -0.0502 -0.0123 -0.0935 -0.1805 0.0035 43 O23 2px -0.0178 0.0633 -0.0778 -0.2510 0.7495 0.0986 -0.7285 -0.3721 0.9358 0.0116 44 O23 2py -0.0474 -0.0083 0.1077 0.0453 0.0092 -0.0392 0.0525 0.1540 -0.0514 0.0350 45 O23 2py -0.0667 -0.0198 0.1158 -0.0062 0.0975 -0.0885 -0.0189 0.1346 -0.0667 -0.0057 46 O23 2py -0.0326 -0.0346 0.0449 -0.4344 0.0642 0.1778 -1.2655 -1.9270 1.0454 0.1226 47 N1 1s -0.0004 -0.0139 0.0138 -0.0610 0.0212 -0.0319 -0.0723 0.0042 0.0117 -0.0270 48 N1 2px -0.0022 0.0363 -0.0478 0.0399 -0.1098 -0.0392 0.0836 -0.1949 -0.2634 -0.0605 49 N1 2px 0.0117 0.0955 -0.0730 -0.0054 -0.0174 -0.2085 0.1364 -0.9560 -0.6277 -0.0279 50 N1 2py -0.0032 0.0817 -0.0613 0.0694 0.0420 -0.0685 0.1462 0.0933 0.2491 -0.0854 51 N1 2py 0.0197 0.1221 -0.1080 -0.0075 0.1759 -0.3624 0.2426 0.4766 0.6203 0.0034 52 N1 2pz 0.0162 0.0610 -0.0584 0.0860 0.0119 0.1625 0.1506 -0.0986 -0.1208 0.4033 53 N1 2pz -0.0151 0.1052 -0.0867 0.0525 0.0868 0.1562 0.1596 -0.3029 -0.3415 1.0322 54 N2 1s 0.0000 0.0139 -0.0139 -0.0305 -0.0213 -0.0159 -0.0361 -0.0040 -0.0123 -0.0143 55 N2 2px 0.0035 0.0888 -0.0773 -0.0401 -0.0185 0.0390 -0.0842 -0.0161 0.0819 0.0439 56 N2 2px -0.0081 0.1543 -0.1306 0.0045 0.1454 0.2074 -0.1392 -0.0642 0.2205 -0.0257 57 N2 2pz 0.0071 -0.0613 0.0586 0.0431 -0.0110 0.0809 0.0758 0.0975 0.1191 0.1981 58 N2 2pz -0.0100 -0.1050 0.0870 0.0262 -0.0854 0.0771 0.0809 0.3014 0.3380 0.5054 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0088 0.0051 0.0533 0.0571 0.1266 0.1480 0.1838 0.2118 0.2192 0.2881 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0003 -0.0068 0.0015 0.1768 0.0002 -0.0117 0.0192 -0.0001 -0.0002 0.0004 2 FE 1s 0.0004 0.0175 0.0029 0.3490 0.0004 -0.0735 0.0303 -0.0006 -0.0004 0.0006 3 FE 1s 0.0012 -0.1435 0.0053 0.6157 0.0011 0.1938 0.0978 0.0011 -0.0004 0.0019 4 FE 1s -0.0499 3.4152 -0.0339 -4.3088 -0.0236 -6.1496 1.4402 0.0034 -0.0099 -0.0200 5 FE 1s 0.0045 -2.0779 0.0278 3.3431 0.0097 1.9766 -0.9308 -0.0067 0.0054 0.0034 6 FE 1s 0.0087 0.1101 -0.0054 -0.6112 -0.0001 0.2885 0.2482 0.0033 -0.0002 0.0012 7 FE 2px -0.0098 0.0000 -0.0033 0.0001 -0.0276 0.0001 -0.0002 0.0079 0.0009 0.0172 8 FE 2px -0.0714 0.0000 -0.0245 0.0006 -0.2023 0.0005 -0.0011 0.0580 0.0062 0.1273 9 FE 2px -0.0253 0.0001 0.0101 0.0001 -0.1550 0.0000 -0.0007 0.0528 0.0537 0.0827 10 FE 2px 0.5718 -0.0012 0.0461 -0.0050 2.4462 -0.0030 0.0112 -0.8095 -1.1394 0.1093 11 FE 2px -2.0865 -0.0049 -1.4637 0.0159 0.0354 0.0024 0.0015 0.0421 0.8313 -1.5161 12 FE 2pz -0.0003 0.0145 0.0001 0.0052 0.0001 0.0295 0.0019 0.0001 0.0001 0.0000 13 FE 2pz -0.0022 0.1063 0.0007 0.0377 0.0007 0.2166 0.0142 0.0006 0.0007 0.0002 14 FE 2pz -0.0005 0.0033 0.0004 0.0419 0.0006 0.1488 -0.0321 -0.0003 0.0006 -0.0002 15 FE 2pz 0.0300 -1.1140 -0.0123 -0.9976 -0.0018 -0.5191 -0.8256 -0.0064 -0.0034 0.0043 16 FE 2pz -0.0806 1.3118 0.0102 0.4343 -0.0023 -0.5961 -0.0016 -0.0016 -0.0010 -0.0026 17 FE 3d0 -0.0028 -0.1084 0.0008 0.0538 -0.0006 -0.1063 0.1507 0.0012 -0.0005 0.0001 18 FE 3d0 -0.0036 0.0017 0.0000 -0.0870 -0.0012 -0.1188 0.2325 0.0036 -0.0011 -0.0006 19 FE 3d0 0.0427 -0.1957 0.0028 1.1274 0.0139 1.2300 -4.3760 -0.0480 0.0127 -0.0010 20 FE 3d1+ -0.0392 0.0001 -0.0167 -0.0002 -0.0705 0.0004 0.0007 -0.0668 0.0874 -0.0860 21 FE 3d1+ -0.0338 -0.0001 -0.0259 0.0000 0.0970 -0.0002 0.0017 -0.1326 0.0550 -0.0683 22 FE 3d1+ 0.6462 0.0022 0.9383 -0.0077 0.1034 -0.0086 -0.0217 2.0750 0.3407 1.3953 23 FE 3d2+ -0.0480 0.0003 -0.0380 -0.0008 0.0393 0.0003 0.0015 -0.1617 0.0314 0.0774 24 FE 3d2+ -0.0544 0.0002 -0.0673 0.0031 -0.0640 0.0013 0.0010 -0.1570 -0.0606 0.0494 25 FE 3d2+ 0.9014 0.0051 0.9818 -0.0069 0.1948 -0.0047 -0.0336 3.2176 -0.4110 -2.0460 26 FE 4f0 -0.0005 -0.0016 0.0003 0.0037 0.0008 -0.0016 -0.0010 0.0000 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0004 0.0033 -0.0008 -0.0014 0.0000 0.0003 0.0008 0.0056 0.0021 28 FE 4f2+ 0.0022 -0.0005 -0.0012 0.0000 0.0024 -0.0003 -0.0004 -0.0026 -0.0038 -0.0055 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0005 -0.0061 0.0021 -0.0008 0.0002 0.0003 30 H1 1s -0.0091 0.0719 0.0393 -0.0616 0.0147 0.0776 -0.0394 -0.0132 0.1760 -0.0220 31 H1 1s -0.1745 0.2097 0.0659 -0.4545 0.2306 0.8449 -0.1827 0.1221 2.3511 -0.7314 32 H2 1s 0.0081 0.1438 -0.0407 -0.1222 -0.0140 0.1562 -0.0802 0.0128 -0.1755 0.0224 33 H2 1s 0.1638 0.4255 -0.0762 -0.9082 -0.2248 1.7034 -0.3740 -0.1185 -2.3499 0.7445 34 O1 1s 0.0425 0.0208 0.0317 -0.0726 0.0509 0.0717 0.0255 -0.0225 0.0364 -0.0769 35 O1 1s -0.0934 -0.0531 -0.1058 0.2765 -0.5583 -0.6304 -0.0741 0.0770 -0.3424 1.1290 36 O1 2px 0.0140 -0.0839 -0.0715 -0.0656 0.0259 0.0195 0.0241 -0.0550 -0.2228 0.0461 37 O1 2px 0.0503 -0.1811 -0.1676 -0.0127 0.1005 0.0108 -0.0401 -0.2115 -0.7233 0.0095 38 O1 2px 0.7334 0.8521 0.7582 0.4151 -0.3951 -1.3049 -0.3203 -0.5261 -2.0697 2.1133 39 O23 1s -0.0453 0.0411 -0.0332 -0.1442 -0.0509 0.1439 0.0498 0.0241 -0.0359 0.0770 40 O23 1s 0.0982 -0.1058 0.1114 0.5499 0.5548 -1.2618 -0.1405 -0.0850 0.3391 -1.1319 41 O23 2px -0.1280 0.0830 -0.1537 0.0681 -0.0169 -0.0195 -0.0262 0.2126 -0.0983 0.0813 42 O23 2px -0.1985 0.1802 -0.3262 0.0179 0.0597 -0.0096 0.0353 0.5500 -0.2790 0.0581 43 O23 2px 2.4257 -0.8371 2.9980 -0.4496 -1.0925 1.3055 0.2998 1.4337 -1.7143 1.1419 44 O23 2py 0.0914 0.1447 0.0081 0.1139 0.0399 -0.0319 -0.0392 -0.1870 -0.2012 0.0084 45 O23 2py 0.1704 0.3131 -0.0045 0.0237 0.0812 -0.0128 0.0766 -0.5590 -0.6774 -0.0169 46 O23 2py -0.5395 -1.4682 -0.8665 -0.7262 0.1810 2.2670 0.5686 -1.4067 -1.4000 1.7981 47 N1 1s -0.0186 0.1035 -0.0262 0.0758 -0.0624 0.0364 0.0362 0.0087 -0.0060 -0.0729 48 N1 2px 0.3650 -0.0826 -0.1547 -0.1163 -0.1623 -0.0397 -0.0712 -0.1420 0.1037 0.0306 49 N1 2px 1.0201 -0.2373 -0.7978 -0.4070 -0.6229 -0.3426 -0.9675 -1.8895 0.6244 1.0003 50 N1 2py 0.0214 -0.1415 -0.0578 -0.2023 0.1176 -0.0692 -0.1272 0.0998 -0.0740 -0.0986 51 N1 2py 0.3191 -0.4024 0.1469 -0.7135 1.2394 -0.6033 -1.7241 1.3217 -0.3215 -0.0469 52 N1 2pz -0.0821 -0.0191 0.2264 -0.2187 -0.0307 -0.0012 0.2858 -0.0520 -0.1017 -0.1414 53 N1 2pz -0.2648 -0.2005 0.8567 -1.3482 0.4083 -0.6440 2.4237 -0.7125 -0.3479 0.0840 54 N2 1s 0.0172 0.0516 0.0275 0.0373 0.0628 0.0177 0.0184 -0.0083 0.0062 0.0731 55 N2 2px 0.2048 0.0831 -0.1240 0.1178 0.0217 0.0398 0.0731 0.0177 -0.0125 -0.0691 56 N2 2px 0.7850 0.2371 -0.2580 0.4105 0.7612 0.3409 0.9880 0.2309 0.0315 0.4622 57 N2 2pz 0.0971 -0.0081 -0.2304 -0.1064 0.0296 -0.0014 0.1426 0.0563 0.1012 0.1413 58 N2 2pz 0.3000 -0.0947 -0.8747 -0.6608 -0.4194 -0.3229 1.2015 0.7523 0.3387 -0.0831 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.3410 0.6514 0.7803 0.8364 0.9091 1.1520 1.1949 1.2350 1.2766 1.3164 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.1197 0.0442 0.0002 0.0022 -0.0002 -0.0002 -0.0132 0.0000 -0.0002 0.0185 2 FE 1s 0.2303 0.1852 0.0010 0.0709 0.0011 -0.0015 -0.0315 -0.0003 -0.0012 0.0889 3 FE 1s 0.4884 -0.2392 -0.0010 -0.2714 -0.0065 0.0029 -0.0565 0.0010 0.0019 -0.1512 4 FE 1s -3.6273 2.3140 0.0037 -0.0016 0.0070 0.0071 1.8853 -0.0075 -0.0073 1.3645 5 FE 1s -0.2230 -0.4366 -0.0010 -0.0194 -0.0037 0.0061 0.4516 0.0015 0.0058 -0.6146 6 FE 1s 0.3109 -0.2139 -0.0004 -0.0005 0.0005 -0.0021 -0.2445 -0.0001 -0.0014 0.1337 7 FE 2px -0.0001 0.0001 -0.0270 0.0002 -0.0137 -0.0119 0.0001 -0.0148 0.0037 -0.0002 8 FE 2px -0.0004 0.0005 -0.2036 0.0017 -0.1040 -0.0911 0.0006 -0.1137 0.0291 -0.0013 9 FE 2px -0.0002 -0.0003 0.1236 -0.0007 0.0498 0.0943 -0.0007 0.0860 -0.0100 0.0011 10 FE 2px 0.0002 0.0006 -0.0787 -0.0039 0.0883 -0.8511 0.0057 0.0223 0.3635 0.0079 11 FE 2px 0.0042 -0.0011 0.6186 -0.0105 0.6285 0.4701 -0.0010 0.3014 -0.7162 -0.0077 12 FE 2pz -0.0186 0.0384 0.0001 -0.0025 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0026 13 FE 2pz -0.1374 0.2880 0.0005 -0.0187 -0.0003 0.0000 -0.0438 0.0002 0.0001 -0.0204 14 FE 2pz -0.1828 -0.1378 -0.0002 0.1234 0.0020 -0.0002 0.0444 -0.0002 -0.0002 0.0287 15 FE 2pz 2.6420 -0.0714 0.0005 -0.0941 -0.0025 -0.0053 -0.9306 0.0023 0.0004 -0.3346 16 FE 2pz -0.3287 -0.5115 -0.0024 -0.7511 -0.0111 0.0029 0.1080 0.0029 0.0075 -0.9903 17 FE 3d0 0.0337 -0.2289 0.0010 0.8572 0.0142 -0.0022 0.1075 -0.0005 -0.0002 -0.0635 18 FE 3d0 0.1528 0.3547 -0.0020 -1.5579 -0.0247 0.0037 -0.1275 0.0006 0.0000 0.1566 19 FE 3d0 -1.8336 -0.6390 0.0025 2.0306 0.0326 -0.0074 -0.2301 0.0029 0.0069 -1.2373 20 FE 3d1+ -0.0001 -0.0007 0.3352 0.0050 -0.4649 -0.5398 0.0046 0.0393 -0.1950 -0.0056 21 FE 3d1+ 0.0007 0.0020 -1.0088 -0.0071 0.8292 1.2845 -0.0112 -0.0738 0.3985 0.0127 22 FE 3d1+ -0.0052 -0.0037 1.0726 0.0099 -0.7586 -0.1948 0.0023 0.4896 -0.2052 -0.0032 23 FE 3d2+ -0.0008 -0.0008 0.0573 0.0105 -0.6306 0.5000 -0.0045 0.1124 0.1655 0.0058 24 FE 3d2+ 0.0019 0.0026 0.1486 -0.0278 1.4312 -1.1610 0.0103 -0.2523 -0.4006 -0.0147 25 FE 3d2+ -0.0008 -0.0031 -0.5734 0.0392 -2.0423 0.6855 -0.0075 0.7446 0.2455 0.0261 26 FE 4f0 0.0064 -0.0043 0.0005 0.0110 0.0004 0.0005 -0.0012 0.0006 -0.0002 0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0029 0.0030 -0.0002 0.0000 -0.0068 0.0004 28 FE 4f2+ 0.0003 -0.0001 -0.0006 -0.0001 -0.0035 -0.0074 0.0001 -0.0060 0.0020 -0.0006 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0006 0.0002 0.0030 30 H1 1s 0.0297 0.0830 0.1695 -0.0912 0.0353 -0.4449 0.7689 0.0763 0.7423 0.1122 31 H1 1s 1.4474 -0.3371 -0.1402 0.1152 0.2243 1.1965 -1.3829 -0.0539 -1.5426 -0.4317 32 H2 1s 0.0585 0.1667 -0.1697 -0.1791 -0.0410 0.4628 1.5349 -0.0803 -0.7398 0.1662 33 H2 1s 2.8821 -0.6744 0.1400 0.2372 -0.2189 -1.2256 -2.7533 0.0632 1.5426 -0.7365 34 O1 1s -0.0290 -0.0137 0.0178 0.0133 -0.0008 -0.1753 0.0215 -0.0152 0.0261 0.0251 35 O1 1s -0.0498 -0.0381 0.2488 -0.1196 0.0816 -0.0687 0.2196 -0.0132 0.3308 -0.0100 36 O1 2px -0.2469 0.0901 0.0833 -0.0382 -0.0654 -0.0093 -0.2556 0.0604 -0.3738 -0.0969 37 O1 2px -0.7220 0.0356 0.1138 0.1006 0.0151 -0.5100 0.2357 -0.1423 0.2700 0.1924 38 O1 2px -1.4517 0.2709 -0.0050 0.1331 -0.0633 -1.0797 0.7990 -0.1293 1.0789 0.0672 39 O23 1s -0.0591 -0.0274 -0.0180 0.0278 0.0024 0.1751 0.0389 0.0148 -0.0266 0.0503 40 O23 1s -0.0903 -0.0748 -0.2495 -0.2343 -0.0874 0.0744 0.4394 0.0124 -0.3290 -0.0361 41 O23 2px 0.2463 -0.0897 -0.2255 0.0358 0.2136 -0.0328 0.2579 0.0453 -0.1623 0.0825 42 O23 2px 0.7209 -0.0362 0.3415 -0.1011 -0.1944 -0.1481 -0.2321 0.0274 0.1030 -0.1825 43 O23 2px 1.4386 -0.2708 -0.6160 -0.1073 -1.4987 -0.5066 -0.7950 0.0050 0.9053 -0.0099 44 O23 2py 0.4266 -0.1567 0.2261 0.0687 -0.1977 0.0141 0.4443 0.0415 -0.3382 0.1481 45 O23 2py 1.2498 -0.0609 -0.0660 -0.1804 0.1223 -0.5058 -0.3978 -0.1770 0.2548 -0.3241 46 O23 2py 2.5007 -0.4663 0.3479 -0.2487 0.7827 -0.9703 -1.3704 -0.1472 0.7198 -0.0641 47 N1 1s -0.0282 0.1301 -0.1230 0.0430 -0.0500 -0.0187 -0.0025 -0.0132 0.0123 0.0247 48 N1 2px -0.0895 -0.5757 0.0341 -0.1451 0.2364 0.0197 -0.0333 1.2895 -0.7977 0.3970 49 N1 2px 0.0369 0.5116 -0.7982 0.3762 0.2567 0.0311 -0.1190 -1.2304 0.7039 -0.3666 50 N1 2py -0.1554 -0.9983 0.6956 -0.2489 0.1595 0.3779 -0.0658 -1.0403 0.0403 0.6550 51 N1 2py 0.0611 0.8806 -0.7453 0.6726 -0.7192 -0.0824 -0.2029 0.8600 0.2631 -0.5850 52 N1 2pz -0.0785 -0.5084 0.3962 -0.2467 0.2116 0.2611 0.2219 0.5618 0.5001 -1.3954 53 N1 2pz 0.7827 1.4722 -0.8097 -0.0525 -0.1796 -0.1424 -0.0046 -0.5227 -0.1570 1.9508 54 N2 1s -0.0143 0.0647 0.1236 0.0200 0.0508 0.0187 -0.0013 0.0131 -0.0126 0.0121 55 N2 2px 0.0897 0.5741 0.6243 0.1381 0.2607 0.3389 0.0330 -0.2529 -0.3561 -0.3710 56 N2 2px -0.0373 -0.5065 -1.0503 -0.3703 -0.5121 -0.0507 0.1163 0.1264 0.5741 0.3434 57 N2 2pz -0.0395 -0.2528 -0.3985 -0.1189 -0.2168 -0.2572 0.1125 -0.5566 -0.4851 -0.6864 58 N2 2pz 0.3911 0.7336 0.8139 -0.0320 0.1773 0.1419 -0.0017 0.5147 0.1369 0.9591 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.3251 1.3328 1.4401 1.6445 2.3022 2.4574 2.7242 2.7725 3.3539 5.0855 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0005 0.0000 0.0002 0.0561 -0.3832 0.0002 -0.5995 -0.0022 -0.7316 0.0035 2 FE 1s 0.0026 0.0001 0.0007 0.0839 -1.5416 0.0007 -2.4564 -0.0089 -3.3680 0.0175 3 FE 1s -0.0045 -0.0005 -0.0003 0.4870 1.3195 -0.0006 2.1042 0.0071 4.1473 -0.0244 4 FE 1s 0.0297 0.0008 -0.0011 -3.0397 -1.5979 0.0010 -0.8593 -0.0016 -4.9531 0.0839 5 FE 1s -0.0149 0.0009 -0.0011 0.1515 1.1700 -0.0004 0.4667 0.0014 0.9085 -0.0211 6 FE 1s 0.0033 -0.0004 0.0003 0.1468 -0.1537 0.0000 0.0555 0.0002 -0.0242 -0.0024 7 FE 2px 0.0040 -0.0106 0.0871 -0.0001 0.0001 0.2074 0.0003 -0.0553 0.0000 -0.0015 8 FE 2px 0.0303 -0.0816 0.6753 -0.0006 0.0006 1.6777 0.0021 -0.4542 -0.0003 -0.0145 9 FE 2px -0.0175 0.1210 -0.6248 0.0005 -0.0006 -2.1189 -0.0021 0.4337 0.0001 0.0231 10 FE 2px -0.3258 -0.4998 0.9059 -0.0007 -0.0001 0.9925 -0.0052 1.4326 0.0010 -0.0120 11 FE 2px 0.1921 0.3082 0.4190 -0.0004 0.0001 0.2793 -0.0009 0.2908 0.0003 -0.0170 12 FE 2pz -0.0001 0.0000 0.0000 0.0411 -0.1936 0.0000 0.1219 0.0004 0.0134 0.0000 13 FE 2pz -0.0005 -0.0002 0.0003 0.3216 -1.5549 0.0001 0.9982 0.0032 0.1127 0.0000 14 FE 2pz 0.0007 0.0002 -0.0005 -0.4709 1.9373 -0.0002 -1.1932 -0.0039 -0.3855 0.0003 15 FE 2pz -0.0066 -0.0005 0.0021 2.1557 -1.1664 0.0002 -0.2993 -0.0023 2.4990 -0.0236 16 FE 2pz -0.0221 0.0018 -0.0009 -0.2205 0.0361 0.0002 -0.2565 -0.0014 0.1282 0.0151 17 FE 3d0 -0.0007 0.0007 0.0002 0.1307 -0.0359 0.0000 0.0177 0.0001 0.0263 -0.0041 18 FE 3d0 0.0024 -0.0011 -0.0004 -0.2709 0.0027 0.0000 0.0769 0.0002 0.0186 0.0121 19 FE 3d0 -0.0252 0.0037 -0.0022 -2.0234 0.1046 -0.0002 -0.3276 -0.0012 -1.0166 -0.0198 20 FE 3d1+ 0.1729 -0.1790 0.1167 -0.0001 0.0001 -0.0426 -0.0005 0.1532 0.0003 -0.0020 21 FE 3d1+ -0.3641 0.6354 -0.8933 0.0008 0.0001 0.3523 0.0034 -0.9128 -0.0009 -0.0046 22 FE 3d1+ 0.1640 0.2460 0.0495 0.0001 0.0001 -0.4352 0.0025 -0.6845 -0.0005 0.0060 23 FE 3d2+ -0.1897 -0.1374 -0.0607 -0.0001 -0.0003 0.0020 -0.0001 -0.0780 -0.0003 0.0020 24 FE 3d2+ 0.4844 0.2791 0.5660 -0.0004 0.0006 -0.1321 -0.0012 0.5067 0.0006 -0.0035 25 FE 3d2+ -0.9084 0.6975 -0.9552 0.0011 -0.0010 0.7974 -0.0027 0.4598 0.0001 -0.0214 26 FE 4f0 -0.0003 -0.0003 0.0003 0.0172 -0.0139 0.0005 -0.0353 -0.0008 0.1431 0.3549 27 FE 4f1+ 0.0004 0.0084 -0.0273 0.0003 -0.0001 0.0197 0.0007 -0.0674 -0.0009 1.0622 28 FE 4f2+ 0.0002 0.0122 0.0240 0.0002 -0.0009 -0.0033 -0.0001 0.1009 -0.0006 0.8007 29 FE 4f3+ 0.0004 -0.0002 -0.0001 0.0145 -0.0200 -0.0001 -0.0382 -0.0007 0.1330 -0.3231 30 H1 1s -0.6300 0.1048 -0.5416 0.3728 0.0405 0.3190 -0.0895 0.0100 0.0983 -0.0077 31 H1 1s 1.4730 0.1988 -0.2299 0.9554 0.2227 0.4987 0.1982 0.3296 0.2949 -0.0500 32 H2 1s 0.6327 -0.1041 0.5419 0.7437 0.0812 -0.3189 -0.1788 -0.0110 0.1966 0.0082 33 H2 1s -1.4936 -0.2007 0.2328 1.9109 0.4454 -0.4992 0.3997 -0.3271 0.5894 0.0202 34 O1 1s -0.0050 -0.1224 0.0537 -0.2824 -0.4542 -0.5265 -0.6923 -1.7134 0.9533 0.0180 35 O1 1s -0.1477 -0.0403 0.1223 -0.1810 -0.8533 -1.2795 -1.0035 -2.9113 1.9027 0.0432 36 O1 2px 0.2825 0.1047 -0.6675 0.5215 0.0605 0.3172 -0.1789 -0.1703 0.1908 -0.0139 37 O1 2px -0.2071 -0.4290 1.5932 -1.6393 -0.0488 -0.8261 0.4027 0.6306 -1.0893 0.0428 38 O1 2px -0.8428 -0.2451 -0.1913 -0.7343 -0.2115 -0.5747 -0.3780 -0.5429 -0.3957 0.0464 39 O23 1s 0.0069 0.1233 -0.0538 -0.5648 -0.9100 0.5270 -1.4046 1.7037 1.9089 -0.0276 40 O23 1s 0.1458 0.0420 -0.1224 -0.3618 -1.7090 1.2804 -2.0407 2.8962 3.8100 -0.0604 41 O23 2px 0.1600 -1.1117 -0.5743 -0.5209 -0.0605 0.2119 0.1792 0.0452 -0.1908 0.0139 42 O23 2px -0.1100 1.6418 1.0325 1.6374 0.0490 -0.5829 -0.4042 -0.1464 1.0897 -0.0270 43 O23 2px -1.2195 -0.4888 -1.1674 0.7355 0.2111 -0.3187 0.3806 -0.3752 0.3949 0.0179 44 O23 2py 0.2396 0.7631 -0.4411 -0.9019 -0.1045 0.2439 0.3120 -0.2202 -0.3306 -0.0195 45 O23 2py -0.1898 -1.4442 1.2482 2.8355 0.0842 -0.6172 -0.7048 0.8061 1.8879 0.0370 46 O23 2py -0.2702 -0.0043 0.4555 1.2720 0.3672 -0.4803 0.6602 -0.4051 0.6847 0.0021 47 N1 1s -0.0040 0.0218 -0.0268 -0.0209 -0.0125 0.0029 0.0018 -0.0148 -0.0003 0.0129 48 N1 2px -0.8995 -0.0127 0.1880 0.1339 -0.0913 0.0776 0.0197 -0.0280 -0.0143 0.0040 49 N1 2px 1.0372 -0.2649 -0.2362 -0.3637 -0.1200 -0.4935 -0.1590 -0.3353 -0.1691 0.0007 50 N1 2py -0.0426 -0.1538 -0.0614 0.2323 -0.1582 0.0681 0.0342 -0.0585 -0.0247 -0.0022 51 N1 2py -0.3020 0.5328 -0.2674 -0.6300 -0.2084 0.3070 -0.2787 0.1338 -0.2926 -0.0015 52 N1 2pz 0.5366 -0.0465 0.0713 -0.0680 -0.1319 0.0700 -0.0096 -0.0596 -0.0468 0.0051 53 N1 2pz -0.5727 -0.1710 -0.1745 0.6097 0.1436 0.0771 0.2244 0.2161 -0.2625 -0.0017 54 N2 1s 0.0048 -0.0219 0.0267 -0.0105 -0.0063 -0.0028 0.0008 0.0145 0.0002 -0.0218 55 N2 2px -0.5121 -0.1375 0.0399 -0.1344 0.0913 0.0978 -0.0194 -0.0650 0.0142 0.0013 56 N2 2px 0.2785 0.3266 -0.3486 0.3645 0.1200 0.0191 0.1605 -0.0499 0.1689 0.0010 57 N2 2pz -0.5830 0.0506 -0.0725 -0.0341 -0.0660 -0.0700 -0.0052 0.0594 -0.0234 -0.0063 58 N2 2pz 0.6362 0.1649 0.1772 0.3048 0.0720 -0.0772 0.1135 -0.2137 -0.1314 0.0173 Orbital 51 52 53 54 55 56 57 58 Energy 5.0860 5.1562 5.1732 5.4667 5.6429 40.2746 40.3285 56.2827 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0087 0.0043 0.0889 -0.0051 -0.0006 0.0000 0.0053 2.3947 2 FE 1s -0.0428 0.0222 0.4563 -0.0057 -0.0029 -0.0002 -0.0389 2.3098 3 FE 1s 0.0576 -0.0328 -0.6819 -0.0642 0.0043 0.0003 0.0660 -1.3362 4 FE 1s -0.2141 0.0451 1.0208 0.4145 -0.0070 0.0002 0.0417 0.9406 5 FE 1s 0.0621 -0.0033 -0.0750 -0.0758 0.0007 -0.0006 -0.1255 -0.2734 6 FE 1s 0.0047 -0.0005 -0.0147 0.0093 0.0001 0.0001 0.0321 0.0089 7 FE 2px -0.0007 0.0054 -0.0004 0.0000 0.0064 1.7578 -0.0081 0.0000 8 FE 2px -0.0059 0.0509 -0.0028 0.0004 0.0624 1.1216 -0.0052 0.0000 9 FE 2px 0.0086 -0.0551 0.0025 -0.0004 -0.0970 -0.5832 0.0027 0.0000 10 FE 2px -0.0019 -0.3266 0.0191 -0.0041 0.3624 0.1511 -0.0007 0.0000 11 FE 2px -0.0032 -0.0216 0.0010 -0.0001 -0.1067 0.0320 -0.0001 0.0000 12 FE 2pz -0.0003 0.0000 -0.0004 -0.0147 0.0000 0.0081 1.7604 -0.0188 13 FE 2pz -0.0031 0.0007 -0.0030 -0.1407 -0.0001 0.0052 1.1341 -0.0323 14 FE 2pz 0.0038 0.0010 0.0632 0.2600 -0.0001 -0.0028 -0.6114 0.0633 15 FE 2pz 0.0451 -0.0234 -0.6484 -0.8097 0.0035 0.0011 0.2380 -0.2448 16 FE 2pz -0.0385 -0.0032 0.0021 0.0679 -0.0002 -0.0002 -0.0417 0.0014 17 FE 3d0 0.0108 -0.0007 -0.0172 -0.0080 0.0002 0.0000 0.0049 -0.0024 18 FE 3d0 -0.0333 0.0013 0.0309 0.0036 -0.0004 0.0000 0.0093 -0.0125 19 FE 3d0 0.0667 0.0128 0.3037 0.1466 -0.0014 -0.0006 -0.1281 0.1607 20 FE 3d1+ -0.0006 -0.0321 0.0020 -0.0003 0.0176 -0.0058 0.0000 0.0000 21 FE 3d1+ -0.0031 0.2095 -0.0123 0.0024 -0.1528 0.0500 -0.0002 0.0000 22 FE 3d1+ 0.0000 0.1238 -0.0039 0.0010 0.4117 -0.0409 0.0002 0.0000 23 FE 3d2+ 0.0008 0.0198 -0.0013 0.0002 -0.0140 0.0012 0.0000 0.0000 24 FE 3d2+ -0.0009 -0.1297 0.0077 -0.0015 0.1168 -0.0188 0.0001 0.0000 25 FE 3d2+ -0.0024 0.0139 -0.0021 0.0011 -0.6699 0.0523 -0.0003 0.0000 26 FE 4f0 -0.9568 0.0365 0.9627 0.1206 -0.0124 0.0000 -0.0012 0.0058 27 FE 4f1+ 0.3928 -0.8460 0.0324 -0.0101 0.0096 -0.0029 0.0000 0.0000 28 FE 4f2+ 0.2756 1.1289 -0.0652 0.0135 0.0347 0.0021 0.0000 0.0000 29 FE 4f3+ 0.9243 0.0605 1.0059 0.1087 -0.0011 0.0001 -0.0012 0.0045 30 H1 1s -0.0041 0.0255 -0.0358 -0.0176 -0.0474 0.0226 -0.0047 -0.0058 31 H1 1s 0.0085 0.0677 -0.0974 -0.1499 -0.0190 0.0446 0.0175 -0.0719 32 H2 1s 0.0002 -0.0303 -0.0669 -0.0364 0.0479 -0.0226 -0.0090 -0.0117 33 H2 1s 0.0616 -0.0753 -0.1843 -0.3023 0.0208 -0.0443 0.0355 -0.1438 34 O1 1s 0.0097 0.2044 -0.2353 -0.0595 0.0896 0.0007 -0.0002 -0.0390 35 O1 1s 0.0194 0.3600 -0.4778 -0.1530 0.2733 -0.0585 0.0377 -0.1183 36 O1 2px -0.0029 0.0677 -0.0643 -0.0326 -0.0211 0.0242 -0.0082 -0.0102 37 O1 2px -0.0003 -0.2470 0.3312 0.1954 0.1104 -0.0789 -0.0078 0.1082 38 O1 2px -0.0185 0.0181 0.0849 0.1576 0.2427 -0.0626 -0.0324 0.1100 39 O23 1s 0.0058 -0.2368 -0.4367 -0.1257 -0.0856 -0.0007 -0.0005 -0.0780 40 O23 1s 0.0043 -0.4259 -0.8963 -0.3174 -0.2653 0.0590 0.0746 -0.2366 41 O23 2px 0.0017 0.0389 0.0585 0.0338 0.0116 0.0122 0.0080 0.0102 42 O23 2px 0.0094 -0.1014 -0.3118 -0.1994 -0.0033 -0.0479 0.0084 -0.1083 43 O23 2px 0.0375 0.0897 -0.0906 -0.1564 -0.1469 -0.0739 0.0330 -0.1100 44 O23 2py -0.0124 0.0649 0.1020 0.0587 -0.0323 0.0211 0.0139 0.0176 45 O23 2py 0.0461 -0.2742 -0.5361 -0.3467 0.1358 -0.0634 0.0144 -0.1875 46 O23 2py 0.0545 -0.0364 -0.1449 -0.2740 0.3670 -0.0291 0.0567 -0.1905 47 N1 1s 0.0257 -0.0088 -0.1916 1.6707 -1.2269 -0.0085 -0.0259 -0.0046 48 N1 2px 0.0025 0.0082 -0.0146 0.0933 -0.0453 0.0069 0.0074 0.0025 49 N1 2px -0.0027 0.0281 0.0441 -0.1058 0.0301 -0.0543 -0.0035 0.0506 50 N1 2py 0.0000 0.0093 -0.0253 0.1616 -0.0987 0.0065 0.0129 0.0044 51 N1 2py 0.0056 -0.0053 0.0810 -0.1836 -0.0669 0.0298 -0.0067 0.0876 52 N1 2pz 0.0041 0.0081 -0.0036 0.1209 -0.0669 0.0068 0.0069 0.0064 53 N1 2pz -0.0369 -0.0356 0.0033 -0.0436 -0.0354 0.0053 0.0313 0.0202 54 N2 1s -0.0083 -0.0350 -0.0814 0.8335 1.2309 0.0083 -0.0130 -0.0023 55 N2 2px 0.0006 0.0166 0.0125 -0.0929 -0.1087 0.0089 -0.0075 -0.0025 56 N2 2px -0.0026 -0.0006 -0.0461 0.1061 -0.0417 -0.0013 0.0038 -0.0506 57 N2 2pz -0.0015 -0.0104 -0.0004 0.0602 0.0671 -0.0068 0.0035 0.0032 58 N2 2pz -0.0118 0.0409 -0.0013 -0.0212 0.0351 -0.0051 0.0157 0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1144 -1.5357 -0.9090 -0.7964 -0.7480 -0.7166 0.0000 0.0000 -0.1549 -0.0705 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0169 0.9621 0.0000 0.0000 1 FE 2py -0.1580 -0.0091 0.0130 -0.0116 -0.0045 0.0000 0.0009 0.0024 0.0055 -0.0048 2 FE 2py -1.0480 -0.0636 0.0929 -0.0828 -0.0325 0.0000 0.0070 0.0178 0.0403 -0.0348 3 FE 2py -0.5505 -0.0196 0.0316 -0.0656 -0.0491 -0.0003 -0.0109 -0.0068 -0.0187 -0.0268 4 FE 2py -0.0050 0.0473 -0.0752 0.1098 0.0606 -0.0002 0.0178 -0.0073 0.5445 1.0352 5 FE 2py -0.0002 -0.0026 -0.0066 0.2228 0.2124 0.0017 0.0534 0.0466 -1.8987 -1.4333 6 FE 3d2- -0.0012 -0.0202 0.0427 0.0880 -0.0345 -0.0007 -1.2120 0.3775 -0.0224 0.0555 7 FE 3d2- -0.0005 -0.0175 0.0182 0.0846 -0.0113 -0.0003 -0.3198 0.1052 -0.0162 -0.0373 8 FE 3d2- 0.0012 -0.0077 0.0446 0.1747 0.1446 0.0010 0.0934 0.0665 0.0889 0.9289 9 FE 3d1- -0.0013 -0.0319 0.1218 0.0507 0.0796 0.0008 -0.3997 -1.2107 0.0088 0.0397 10 FE 3d1- -0.0006 -0.0307 0.0646 0.0670 0.0910 0.0009 -0.0965 -0.3116 -0.0335 -0.0471 11 FE 3d1- -0.0016 0.0008 0.0283 0.1444 0.1453 0.0012 0.0611 0.0717 0.2554 -0.1873 12 FE 4f3- 0.0019 0.0001 0.0000 0.0004 0.0004 -0.0035 0.0001 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0014 0.0038 0.0000 -0.0012 -0.0002 0.0000 -0.0010 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0004 -0.0002 -0.0002 0.0012 15 H2 1s -0.0003 -0.1721 -0.3300 -0.0188 0.0720 0.0006 -0.0351 -0.0460 0.0072 -0.0664 16 H2 1s -0.0013 -0.0211 -0.1378 -0.1610 -0.0900 -0.0008 -0.0707 -0.0669 0.1317 0.6376 17 O1 2py -0.0008 0.0038 -0.0699 0.2779 -0.3703 -0.3614 0.0457 -0.0600 0.0510 0.0718 18 O1 2py -0.0016 0.0012 -0.0537 0.2182 -0.3198 -0.3051 0.0419 -0.0629 0.0081 0.0856 19 O1 2py -0.0002 0.0008 -0.0106 -0.0982 -0.1839 -0.0874 -0.0387 -0.0437 0.3545 -0.3664 20 O23 1s -0.0067 0.6253 -0.0952 -0.0501 0.0177 -0.0001 -0.0784 -0.0655 0.0664 -0.0868 21 O23 1s 0.0103 -0.7353 0.1697 -0.0169 -0.1759 -0.0018 0.1282 0.0909 -0.3570 0.0738 22 O23 2px 0.0038 0.0238 0.4050 -0.2134 0.2659 -0.6154 0.0056 0.1010 0.0090 -0.1541 23 O23 2px 0.0032 0.0027 0.3340 -0.1949 0.2073 -0.5194 0.0146 0.1080 0.0972 -0.1352 24 O23 2px 0.0001 0.0106 0.0630 -0.0080 0.0725 -0.1478 0.0309 0.0365 0.0690 1.9357 25 O23 2py 0.0054 0.0493 0.5610 0.1915 -0.3020 0.3540 0.1007 0.0550 0.1182 -0.1240 26 O23 2py 0.0018 0.0077 0.4700 0.1031 -0.2983 0.2979 0.1088 0.0616 0.1852 -0.0635 27 O23 2py 0.0000 0.0196 0.0887 -0.2093 -0.2476 0.0838 -0.0238 -0.0241 0.8246 2.6214 28 N1 1s -0.0028 -0.0014 0.0102 0.1493 0.1249 0.0009 0.0216 0.0238 0.0369 -0.0066 29 N1 2px 0.0019 0.0004 -0.0240 -0.3806 -0.3179 -0.0071 -0.0731 -0.0637 0.0422 -0.0936 30 N1 2px 0.0014 0.0042 -0.0312 -0.3999 -0.3187 0.0004 -0.1061 -0.1020 0.1763 -0.4757 31 N1 2py 0.0031 0.0019 -0.0421 -0.6521 -0.5389 -0.0012 -0.1174 -0.1188 -0.0616 0.0848 32 N1 2py 0.0048 -0.0094 -0.0364 -0.8038 -0.6598 -0.0064 -0.2041 -0.1901 0.1861 0.3996 33 N1 2pz 0.0027 0.0006 -0.0316 -0.5492 -0.4402 -0.0031 -0.0956 -0.1004 0.0196 0.1677 34 N1 2pz 0.0033 -0.0010 -0.0385 -0.5805 -0.5092 -0.0038 -0.1560 -0.1450 0.1489 0.5184 35 N2 2py -0.0001 0.0006 -0.0003 0.0034 0.0057 -0.0027 0.0045 -0.0043 -0.0668 0.1226 36 N2 2py 0.0013 -0.0084 0.0089 -0.0560 -0.0544 0.0011 -0.0102 -0.0068 -0.0580 0.6094 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0091 -0.0016 0.0531 0.0730 0.1258 0.2107 0.2186 0.2873 0.7793 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0018 -0.0099 -0.0002 -0.0033 0.0000 0.0276 0.0078 -0.0010 0.0173 0.0269 2 FE 2py -0.0133 -0.0721 -0.0014 -0.0243 0.0001 0.2026 0.0577 -0.0070 0.1274 0.2030 3 FE 2py -0.0147 -0.0255 -0.0005 0.0102 -0.0001 0.1541 0.0515 -0.0542 0.0821 -0.1239 4 FE 2py -0.1277 0.5804 0.0107 0.0448 -0.0006 -2.4479 -0.7831 1.1501 0.1108 0.0777 5 FE 2py 0.7383 -2.0908 -0.0397 -1.4625 0.0040 -0.0374 0.0266 -0.8321 -1.5188 -0.6135 6 FE 3d2- 0.0421 0.0426 0.0011 0.0340 0.0001 0.0369 0.1486 0.0266 -0.0715 0.0568 7 FE 3d2- 0.0493 0.0521 0.0012 0.0655 -0.0001 -0.0642 0.1496 -0.0651 -0.0473 0.1421 8 FE 3d2- -0.4118 -0.9053 -0.0196 -0.9841 0.0007 0.1863 -3.2169 -0.3443 2.0508 -0.5643 9 FE 3d1- -0.0826 -0.0355 -0.0009 -0.0151 -0.0001 0.0656 -0.0626 -0.0789 -0.0787 -0.3258 10 FE 3d1- -0.0241 -0.0318 -0.0008 -0.0248 -0.0001 -0.0999 -0.1296 -0.0485 -0.0635 1.0206 11 FE 3d1- 0.1124 0.6481 0.0135 0.9380 -0.0026 -0.0951 2.0678 -0.3827 1.3896 -1.0813 12 FE 4f3- -0.0006 0.0002 0.0022 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 -0.0001 0.0004 -0.0007 0.0023 0.0024 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0015 0.0000 0.0019 0.0000 -0.0063 0.0018 -0.0039 15 H2 1s 0.0797 0.0155 0.0005 -0.0687 0.0005 0.0245 0.0287 0.3047 0.0389 0.2944 16 H2 1s -0.4185 0.2996 0.0051 -0.1186 0.0022 0.3885 -0.1305 4.0771 1.2720 -0.2493 17 O1 2py 0.0481 -0.0883 -0.0685 -0.0786 0.0672 0.0201 0.1619 -0.0112 0.0382 0.1789 18 O1 2py 0.0730 -0.1449 -0.1465 -0.1611 0.2053 -0.0057 0.4371 -0.0638 0.0332 -0.1887 19 O1 2py -0.1607 1.3569 0.6848 1.7465 -1.3174 0.6037 1.1273 0.4307 0.0505 0.4021 20 O23 1s 0.0579 -0.0753 -0.0015 -0.0556 0.0003 0.0873 0.0411 0.0630 0.1342 0.0323 21 O23 1s -0.0512 0.1669 0.0035 0.1870 -0.0008 -0.9634 -0.1510 -0.5931 -1.9574 0.4314 22 O23 2px 0.0480 0.0922 -0.1140 0.0073 0.1160 -0.0400 -0.1845 0.2027 0.0058 -0.2288 23 O23 2px 0.0631 0.1760 -0.2461 -0.0037 0.3548 -0.0822 -0.5486 0.6845 -0.0201 0.0634 24 O23 2px -1.0301 -0.5667 1.1268 -0.8694 -2.2730 -0.1858 -1.3875 1.4326 1.7902 -0.3471 25 O23 2py 0.1789 -0.0247 0.0666 -0.1461 -0.0663 -0.0286 0.0043 0.3291 0.0871 -0.0381 26 O23 2py 0.2546 -0.0012 0.1442 -0.3321 -0.2028 -0.1543 -0.0769 1.0589 0.0304 -0.2684 27 O23 2py -2.1058 1.8082 -0.6255 2.0112 1.3070 0.8837 -0.1494 3.3384 3.2053 0.2038 28 N1 1s -0.0218 -0.0311 -0.0006 -0.0467 0.0002 0.1088 0.0145 0.0103 -0.1267 0.2130 29 N1 2px -0.2483 0.0177 0.3529 -0.0540 0.3093 -0.1199 0.1026 0.0728 -0.0974 -0.6955 30 N1 2px -0.6186 0.3034 1.0303 0.1621 1.2876 -1.2391 1.3476 0.2953 -0.0451 0.7454 31 N1 2py -0.0190 0.3985 -0.1961 -0.2192 -0.1779 0.0249 -0.0255 -0.0163 -0.0808 -0.8368 32 N1 2py -0.0764 1.4022 -0.5648 -0.6188 -0.7426 -0.8059 -0.3349 -0.2432 0.9542 1.6639 33 N1 2pz 0.2109 -0.1589 -0.0028 0.3961 -0.0010 0.0495 -0.0929 0.1782 -0.2435 -0.6844 34 N1 2pz 0.5964 -0.4973 -0.0092 1.5020 -0.0045 -0.7261 -1.2683 0.6160 0.1507 1.4073 35 N2 2py 0.2032 0.1712 0.2081 -0.0610 0.1791 0.1157 -0.1019 -0.0714 0.0440 0.1834 36 N2 2py 0.4902 0.4013 0.6024 -0.4427 0.7462 0.6686 -1.3359 -0.3784 0.5172 0.1868 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.9073 1.1509 1.2352 1.2649 1.2761 1.2930 1.3248 1.3329 1.4394 2.4534 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0141 -0.0119 -0.0149 -0.0001 0.0038 -0.0001 0.0042 -0.0107 -0.0874 0.2075 2 FE 2py 0.1064 -0.0914 -0.1143 -0.0010 0.0296 -0.0006 0.0321 -0.0828 -0.6774 1.6779 3 FE 2py -0.0517 0.0950 0.0870 0.0009 -0.0104 0.0003 -0.0193 0.1223 0.6281 -2.1195 4 FE 2py -0.0830 -0.8529 0.0217 -0.0029 0.3643 -0.0032 -0.3207 -0.5041 -0.9065 0.9866 5 FE 2py -0.6349 0.4662 0.2969 0.0018 -0.7201 0.0073 0.1876 0.3087 -0.4207 0.2781 6 FE 3d2- -0.6067 -0.4888 -0.1100 0.0003 -0.1607 0.0016 0.1841 0.1356 -0.0603 -0.0020 7 FE 3d2- 1.4323 1.1721 0.2549 -0.0004 0.4012 -0.0041 -0.4841 -0.2825 0.5660 0.1347 8 FE 3d2- -2.0461 -0.6983 -0.7432 -0.0015 -0.2471 0.0031 0.9186 -0.6927 -0.9527 -0.7975 9 FE 3d1- 0.4485 -0.5207 0.0366 0.0001 -0.1886 0.0028 0.1675 -0.1725 -0.1148 -0.0424 10 FE 3d1- -0.8364 1.2849 -0.0708 0.0007 0.3995 -0.0063 -0.3667 0.6323 0.8904 0.3572 11 FE 3d1- 0.7584 -0.1926 0.4883 0.0021 -0.2080 0.0041 0.1591 0.2487 -0.0495 -0.4328 12 FE 4f3- 0.0000 -0.0004 0.0003 -0.0188 0.0003 0.0012 0.0002 0.0001 0.0000 -0.0003 13 FE 4f2- -0.0036 0.0075 0.0060 0.0003 -0.0018 0.0004 0.0005 -0.0120 0.0239 0.0036 14 FE 4f1- 0.0023 0.0027 -0.0001 0.0000 -0.0067 0.0001 0.0015 0.0086 0.0267 0.0193 15 H2 1s 0.0651 0.7781 -0.1381 0.0020 -1.2891 0.0141 1.0915 -0.1744 -0.9356 -0.5538 16 H2 1s 0.3916 -2.0806 0.1033 -0.0068 2.6836 -0.0307 -2.5546 -0.3648 -0.4002 -0.8632 17 O1 2py -0.1639 -0.0227 0.0106 0.5562 0.0145 -0.1781 0.0167 -0.7766 0.1611 0.0355 18 O1 2py 0.1281 0.0744 0.0646 -0.7429 -0.0199 0.2199 -0.0095 1.2390 -0.1581 -0.1124 19 O1 2py 0.9796 0.0323 0.0434 0.5888 0.2491 0.0707 -0.5319 -0.2456 0.7159 -0.0196 20 O23 1s -0.0038 0.3058 0.0263 0.0001 -0.0452 0.0002 0.0073 0.2119 0.0928 0.9021 21 O23 1s 0.1473 0.1191 0.0196 0.0000 -0.5735 0.0061 0.2525 0.0719 0.2111 2.1996 22 O23 2px 0.1992 0.0108 0.0405 0.9662 -0.3391 -0.3072 0.2303 0.7645 0.4377 0.2456 23 O23 2px -0.1199 -0.5081 -0.1769 -1.2929 0.2536 0.3814 -0.1701 -1.4464 -1.2406 -0.6225 24 O23 2px -0.7872 -0.9652 -0.1503 1.0190 0.7264 0.1208 -0.2674 -0.0062 -0.4553 -0.4792 25 O23 2py 0.0167 -0.0259 0.0944 -0.5547 -0.5547 0.1864 0.4310 -0.2239 1.0824 0.4959 26 O23 2py 0.0496 -0.7321 -0.1817 0.7413 0.3955 -0.2268 -0.3125 -0.0333 -2.4681 -1.3026 27 O23 2py 0.5948 -1.6074 -0.1628 -0.5932 1.7469 -0.0939 -1.5222 -0.4992 0.6459 -0.8697 28 N1 1s 0.0889 -0.0329 -0.0226 0.0000 0.0217 -0.0003 -0.0078 0.0378 0.0463 0.0049 29 N1 2px -0.1686 0.3834 -1.0453 0.4270 0.0640 1.3268 -0.0574 -0.1519 0.0621 0.0685 30 N1 2px 0.7345 -0.0751 0.8648 -0.4429 0.2478 -1.0592 -0.2934 0.5291 0.2654 0.3072 31 N1 2py -0.4326 0.4601 0.0867 -0.2480 -0.7473 -0.7666 -0.9733 -0.1950 -0.1162 0.1570 32 N1 2py 0.5988 -0.0523 -0.2330 0.2563 1.0092 0.6049 0.7076 0.3534 0.5438 -0.1381 33 N1 2pz -0.3791 0.4501 0.9774 0.0016 0.8388 0.0010 0.9818 -0.0796 -0.1258 0.1219 34 N1 2pz 0.3156 -0.2425 -0.9019 -0.0029 -0.2381 -0.0054 -1.0618 -0.2958 0.3070 0.1326 35 N2 2py -0.0703 -0.1008 0.9361 0.2507 -0.4084 0.7755 -0.4466 0.0363 -0.1130 0.0192 36 N2 2py -0.3369 0.0380 -0.8547 -0.2588 0.2732 -0.6151 0.6156 -0.2831 0.0431 -0.3351 Orbital 31 32 33 34 35 36 Energy 2.7720 5.0869 5.0919 5.1592 5.6421 40.2690 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0546 0.0013 0.0009 -0.0053 -0.0064 1.7578 2 FE 2py -0.4481 0.0126 0.0083 -0.0496 -0.0623 1.1216 3 FE 2py 0.4259 -0.0225 -0.0121 0.0545 0.0968 -0.5832 4 FE 2py 1.4361 -0.0003 0.0109 0.3270 -0.3627 0.1511 5 FE 2py 0.2923 0.0157 0.0112 0.0201 0.1067 0.0320 6 FE 3d2- 0.0777 0.0014 0.0013 0.0192 -0.0139 -0.0012 7 FE 3d2- -0.5071 -0.0007 -0.0039 -0.1286 0.1170 0.0188 8 FE 3d2- -0.4612 -0.0167 -0.0084 0.0087 -0.6701 -0.0523 9 FE 3d1- 0.1518 0.0014 0.0017 0.0316 -0.0175 -0.0058 10 FE 3d1- -0.9122 0.0095 0.0002 -0.2090 0.1530 0.0500 11 FE 3d1- -0.6861 -0.0032 -0.0054 -0.1225 -0.4116 -0.0410 12 FE 4f3- -0.0009 -0.7314 1.2103 -0.0293 0.0053 0.0000 13 FE 4f2- -0.1009 0.6947 0.4474 1.1459 0.0330 -0.0021 14 FE 4f1- -0.0666 -0.9912 -0.5790 0.8258 -0.0101 -0.0029 15 H2 1s -0.0192 -0.0132 -0.0062 0.0457 -0.0824 -0.0391 16 H2 1s -0.5729 -0.0668 -0.0408 0.1232 -0.0341 -0.0771 17 O1 2py 0.0861 -0.0188 0.0054 -0.0012 -0.0151 0.0000 18 O1 2py -0.3061 0.0374 -0.0113 -0.0273 0.0408 -0.0057 19 O1 2py -0.0715 -0.0186 0.0102 -0.0532 0.1795 -0.0286 20 O23 1s 2.9652 0.0220 0.0242 0.3734 0.1525 -0.0012 21 O23 1s 5.0414 0.0564 0.0544 0.6635 0.4682 0.1016 22 O23 2px -0.2206 0.0087 0.0322 -0.0603 0.0318 0.0210 23 O23 2px 0.8076 -0.0282 -0.0661 0.2502 -0.1330 -0.0634 24 O23 2px -0.4084 -0.0390 0.0172 0.0299 -0.3660 -0.0293 25 O23 2py -0.2100 0.0216 -0.0061 -0.1051 0.0247 0.0364 26 O23 2py 0.7873 -0.0608 0.0052 0.3746 -0.1483 -0.1212 27 O23 2py -0.8516 -0.0394 -0.0525 -0.0487 -0.2753 -0.1080 28 N1 1s -0.0253 -0.0276 -0.0268 -0.0340 2.1298 -0.0146 29 N1 2px -0.0586 -0.0022 0.0065 -0.0121 0.0991 0.0064 30 N1 2px 0.1354 0.0124 -0.0230 0.0138 0.0662 0.0299 31 N1 2py -0.0958 -0.0001 -0.0056 -0.0228 0.1599 0.0143 32 N1 2py -0.1793 -0.0078 0.0123 -0.0148 0.0461 -0.0198 33 N1 2pz -0.1027 -0.0087 -0.0061 -0.0174 0.1162 0.0117 34 N1 2pz 0.3711 0.0148 0.0132 0.0710 0.0610 0.0090 35 N2 2py 0.0029 -0.0047 0.0019 -0.0015 -0.0058 0.0016 36 N2 2py -0.2071 0.0098 -0.0123 -0.0169 -0.0344 -0.0358 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6828 -3.1154 -3.1120 -0.8763 -0.7868 -0.7792 -0.7520 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0691 1.1288 0.9161 1 FE 1s -0.6132 -0.0010 0.0000 -0.0964 0.0000 0.0004 -0.0180 -0.0007 0.0001 0.0076 2 FE 1s -1.0876 -0.0001 0.0001 -0.2031 -0.0001 0.0009 -0.0399 -0.0015 0.0002 0.0130 3 FE 1s -0.7207 -0.0082 -0.0001 -0.1917 -0.0001 0.0007 -0.0397 -0.0012 0.0002 0.0341 4 FE 1s -0.0268 0.0218 0.0005 0.1373 -0.0101 -0.0005 0.5342 0.0086 0.0002 -0.1802 5 FE 1s 0.0262 0.0204 0.0009 0.2298 0.0251 0.0009 -1.2005 -0.0061 -0.0008 0.0925 6 FE 1s 0.0003 0.0054 0.0001 -0.1001 -0.0020 0.0002 0.0755 0.0002 0.0000 -0.0092 7 FE 2px 0.0000 -0.0001 -0.1580 0.0000 -0.0171 -0.0099 -0.0004 0.0026 0.0010 0.0001 8 FE 2px -0.0001 -0.0008 -1.0479 0.0001 -0.1225 -0.0707 -0.0026 0.0192 0.0069 0.0006 9 FE 2px 0.0000 -0.0005 -0.5518 -0.0001 -0.0440 -0.0624 -0.0011 -0.0063 -0.0075 -0.0002 10 FE 2px 0.0001 0.0004 -0.0008 -0.0009 0.2064 -0.0434 0.0047 -0.0896 -0.0459 -0.0024 11 FE 2px -0.0001 0.0000 0.0013 0.0018 0.0516 0.4326 0.0018 0.0921 0.0625 0.0022 12 FE 2pz 0.0000 0.1579 -0.0001 -0.0048 -0.0003 0.0000 0.0143 0.0000 0.0000 0.0006 13 FE 2pz -0.0002 1.0474 -0.0009 -0.0342 -0.0022 -0.0001 0.1022 -0.0001 -0.0001 0.0039 14 FE 2pz -0.0008 0.5549 -0.0004 -0.0657 -0.0021 0.0001 0.0958 0.0003 0.0000 -0.0070 15 FE 2pz 0.0051 -0.0206 -0.0008 0.3773 0.0141 -0.0005 -0.6483 -0.0058 0.0002 0.1607 16 FE 2pz -0.0058 -0.0101 -0.0003 0.2310 0.0016 -0.0007 -0.0247 0.0003 0.0002 0.0088 17 FE 3d0 -0.0016 0.0002 0.0000 -0.0385 0.0025 -0.0006 -0.1030 0.0366 -0.0035 -1.2633 18 FE 3d0 -0.0016 0.0058 0.0001 -0.0289 0.0007 -0.0002 -0.0296 0.0109 -0.0007 -0.3889 19 FE 3d0 -0.0040 0.0131 0.0002 -0.3215 -0.0116 0.0003 0.4998 0.0028 0.0001 -0.0769 20 FE 3d1+ -0.0001 0.0000 -0.0023 0.0007 -0.1059 0.1218 -0.0022 -0.4746 -1.1675 -0.0109 21 FE 3d1+ 0.0000 -0.0001 -0.0022 0.0008 -0.0542 0.1267 -0.0010 -0.1167 -0.3393 -0.0024 22 FE 3d1+ -0.0001 -0.0002 -0.0027 0.0015 -0.0313 0.4327 -0.0001 0.1757 0.1264 0.0047 23 FE 3d2+ 0.0000 0.0000 0.0009 -0.0012 0.1297 -0.0919 0.0015 1.1659 -0.4611 0.0347 24 FE 3d2+ -0.0006 0.0001 0.0002 -0.0020 0.0665 -0.0905 0.0007 0.3167 -0.1475 0.0103 25 FE 3d2+ 0.0002 0.0001 0.0022 -0.0006 0.0590 0.0319 0.0013 -0.0301 -0.0004 -0.0006 26 FE 4f0 0.0002 0.0004 0.0000 0.0012 -0.0001 0.0012 0.0036 0.0002 0.0002 -0.0008 27 FE 4f1+ 0.0000 0.0000 -0.0010 -0.0005 -0.0009 0.0004 0.0004 0.0003 0.0000 0.0000 28 FE 4f2+ 0.0000 0.0003 0.0004 0.0007 -0.0029 -0.0008 -0.0006 0.0009 0.0001 0.0002 29 FE 4f3+ 0.0001 -0.0004 -0.0004 0.0012 0.0000 -0.0001 0.0034 0.0000 0.0000 -0.0007 30 O1 2pz -0.0006 -0.0022 -0.0039 0.1689 0.4543 -0.0541 0.2809 -0.1120 -0.0333 -0.0546 31 O1 2pz 0.0002 -0.0020 -0.0039 0.1383 0.3759 -0.0068 0.2290 -0.1086 -0.0323 -0.0477 32 O1 2pz -0.0016 0.0024 -0.0008 -0.1804 0.0310 -0.2060 0.3532 -0.0645 -0.0472 -0.0435 33 O23 2pz -0.0014 -0.0044 0.0040 0.3449 -0.4676 0.0495 0.5352 0.1168 0.0322 -0.1003 34 O23 2pz 0.0001 -0.0037 0.0036 0.2817 -0.3871 0.0029 0.4363 0.1125 0.0312 -0.0866 35 O23 2pz -0.0032 0.0050 0.0008 -0.3583 -0.0540 0.2057 0.7050 0.0691 0.0473 -0.0818 36 N1 1s -0.0021 0.0026 -0.0015 0.1161 0.0108 0.1132 -0.0993 0.0190 0.0126 0.0085 37 N1 2px -0.0001 -0.0018 0.0009 -0.2830 -0.0167 -0.2732 0.2466 -0.0510 -0.0452 -0.0181 38 N1 2px 0.0006 -0.0012 0.0020 -0.2730 -0.0864 -0.5159 0.2657 -0.1358 -0.0904 -0.0296 39 N1 2py -0.0001 -0.0032 0.0018 -0.4897 -0.0569 -0.4893 0.4263 -0.0972 -0.0544 -0.0318 40 N1 2py 0.0010 -0.0020 0.0025 -0.4714 -0.0283 -0.4529 0.4628 -0.1215 -0.0804 -0.0482 41 N1 2pz -0.0002 -0.0024 0.0015 -0.3980 -0.0447 -0.4015 0.3309 -0.0740 -0.0541 -0.0384 42 N1 2pz 0.0018 -0.0052 0.0020 -0.4297 -0.0386 -0.4841 0.4192 -0.1335 -0.0900 -0.0318 43 N2 1s -0.0010 0.0013 0.0015 0.0573 -0.0070 -0.1136 -0.0503 -0.0194 -0.0126 0.0036 44 N2 2px 0.0002 0.0018 0.0020 0.2792 -0.0391 -0.5625 -0.2494 -0.1115 -0.0697 0.0144 45 N2 2px -0.0003 0.0012 0.0032 0.2685 -0.0479 -0.6527 -0.2706 -0.1762 -0.1149 0.0219 46 N2 2pz -0.0002 -0.0012 -0.0015 -0.1963 0.0321 0.4029 0.1678 0.0757 0.0541 -0.0166 47 N2 2pz 0.0008 -0.0027 -0.0020 -0.2121 0.0233 0.4856 0.2119 0.1352 0.0900 -0.0109 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1794 -0.1374 -0.1044 -0.0343 -0.0264 -0.0013 -0.0007 0.0698 0.0839 0.1359 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0148 0.0000 -0.0097 0.0000 -0.0057 0.0307 0.0035 0.1692 -0.0005 0.0006 2 FE 1s -0.0296 0.0000 -0.0169 -0.0005 0.0022 0.0684 0.0075 0.3238 -0.0008 0.0012 3 FE 1s -0.0479 -0.0001 -0.0433 0.0011 -0.0719 0.0811 0.0098 0.6345 -0.0019 0.0020 4 FE 1s 0.4247 0.0013 0.5208 -0.0228 0.9616 0.6355 0.0530 -4.5239 0.0142 -0.0138 5 FE 1s -6.6723 0.0095 -7.7756 -0.1358 5.7751 -13.2643 -1.4402 1.2728 -0.0347 0.1093 6 FE 1s 0.9141 0.0049 -8.2357 -0.0929 3.3352 -4.5006 -0.4903 0.2881 -0.0017 0.0086 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0003 0.0028 0.0000 -0.0139 -0.0221 8 FE 2px 0.0000 -0.0182 0.0000 -0.0070 0.0000 -0.0020 0.0203 0.0000 -0.1018 -0.1622 9 FE 2px 0.0000 -0.0127 0.0000 -0.0322 -0.0010 0.0030 -0.0295 -0.0001 -0.0978 -0.1010 10 FE 2px 0.0009 0.1917 -0.0002 0.6212 0.0191 -0.0664 0.6369 0.0029 2.3651 1.6592 11 FE 2px 0.0034 4.1422 0.0027 2.3742 0.0802 -0.2073 2.0026 0.0124 0.8820 -2.5177 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0004 0.0103 0.0011 0.0122 0.0000 0.0001 13 FE 2pz -0.0360 0.0000 -0.0223 0.0000 -0.0027 0.0754 0.0081 0.0895 -0.0003 0.0007 14 FE 2pz 0.0227 0.0000 0.0173 0.0005 -0.0110 -0.0815 -0.0087 0.0341 -0.0002 0.0007 15 FE 2pz -0.3344 0.0004 -0.2461 -0.0024 0.0078 1.4054 0.1524 -1.4672 0.0067 -0.0170 16 FE 2pz 3.2993 -0.0040 5.0960 0.0763 -3.1687 7.9381 0.8550 -0.4451 0.0091 -0.0280 17 FE 3d0 -0.0347 0.0001 -0.0388 0.0021 -0.0793 0.0653 0.0074 -0.0193 0.0000 0.0002 18 FE 3d0 0.0028 0.0000 -0.0069 0.0011 -0.0438 -0.0165 -0.0014 -0.0266 -0.0001 0.0001 19 FE 3d0 0.5624 -0.0012 0.4788 0.0125 -0.3749 -2.2632 -0.2413 0.9362 -0.0023 -0.0040 20 FE 3d1+ 0.0000 -0.0515 -0.0001 0.0546 0.0016 -0.0007 0.0064 -0.0002 -0.0076 -0.0868 21 FE 3d1+ 0.0001 -0.0039 0.0000 0.0439 0.0013 0.0000 0.0007 -0.0002 -0.0008 0.0483 22 FE 3d1+ -0.0008 -0.6864 -0.0005 -0.5129 -0.0162 0.0217 -0.2125 0.0004 0.0756 0.0827 23 FE 3d2+ 0.0001 0.0080 0.0000 0.0910 0.0025 0.0019 -0.0176 -0.0008 -0.0028 0.0614 24 FE 3d2+ -0.0001 -0.0193 0.0000 0.0312 0.0009 0.0011 -0.0091 0.0027 -0.0027 0.0092 25 FE 3d2+ -0.0001 0.4680 0.0000 0.2342 0.0103 -0.0353 0.3550 0.0054 0.3099 -1.0717 26 FE 4f0 0.0001 -0.0001 0.0008 0.0009 0.0029 -0.0007 0.0003 -0.0001 -0.0002 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0008 0.0028 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0008 0.0003 -0.0020 -0.0003 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0007 0.0023 0.0002 -0.0003 0.0017 0.0007 -0.0001 30 O1 2pz -0.0284 -0.0587 -0.0012 0.0429 0.0788 0.0501 0.0952 0.0729 0.0538 -0.1199 31 O1 2pz -0.0428 -0.0730 -0.0078 0.0440 0.1257 0.1137 0.1358 0.0673 0.1444 -0.2810 32 O1 2pz 0.4387 -0.5577 0.3808 -0.7174 -0.7931 -0.8609 -1.1126 0.8720 -2.4629 1.0968 33 O23 2pz -0.0568 0.0587 -0.0024 -0.0503 0.1523 0.1282 -0.0775 0.1456 -0.0542 0.1208 34 O23 2pz -0.0858 0.0732 -0.0155 -0.0559 0.2458 0.2665 -0.0980 0.1336 -0.1447 0.2820 35 O23 2pz 0.8800 0.5530 0.7615 0.7828 -1.5122 -2.0400 0.8242 1.7734 2.4618 -1.1225 36 N1 1s -0.0501 -0.0114 -0.0335 0.0046 0.0268 0.1104 0.0237 0.0989 -0.0204 -0.0926 37 N1 2px 0.0053 0.1113 0.0083 -0.3602 -0.1030 -0.0487 -0.3016 -0.1393 0.3168 -0.0741 38 N1 2px 0.0006 0.0192 0.0060 -1.0643 -0.3623 -0.1576 -0.9375 -0.6519 1.5241 -0.0298 39 N1 2py 0.0095 -0.0929 0.0140 0.2536 -0.1497 -0.1251 -0.1140 -0.2422 -0.1051 0.0337 40 N1 2py 0.0020 -0.2819 0.0098 0.8257 -0.5368 -0.4050 -0.2945 -1.1314 -0.1967 0.5998 41 N1 2pz 0.1218 -0.0136 0.1831 -0.1743 0.3155 -0.3276 0.1588 -0.0777 -0.0754 0.0963 42 N1 2pz 0.0119 -0.0951 0.1734 -0.4667 0.9054 -0.8169 0.5563 -0.5751 -0.1910 1.0833 43 N2 1s -0.0250 0.0116 -0.0167 -0.0064 0.0129 0.0570 -0.0061 0.0491 0.0203 0.0930 44 N2 2px -0.0057 -0.0246 -0.0086 0.0302 0.0896 0.1034 -0.2253 0.1402 0.0669 -0.0060 45 N2 2px -0.0014 -0.2349 -0.0071 0.1518 0.3228 0.3215 -0.6471 0.6540 0.5874 0.5168 46 N2 2pz 0.0609 0.0130 0.0912 0.1619 0.1631 -0.1327 -0.2102 -0.0372 0.0763 -0.0973 47 N2 2pz 0.0055 0.0940 0.0855 0.4314 0.4665 -0.3059 -0.6790 -0.2790 0.1964 -1.0887 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1694 0.2090 0.2651 0.3374 0.3419 0.7408 0.7866 0.9699 1.2049 1.2169 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0461 0.0461 0.0003 0.1518 0.0063 0.0000 0.0105 -0.0008 0.0031 0.1224 2 FE 1s -0.1060 0.0555 0.0005 0.2963 0.0124 -0.0003 -0.0774 -0.0010 0.0075 0.3304 3 FE 1s -0.1007 0.3253 0.0023 0.6011 0.0246 0.0023 0.4897 -0.0054 0.0081 0.2224 4 FE 1s -0.5930 -3.9141 -0.0207 -3.6233 -0.1485 -0.0217 -3.6917 0.0279 -0.0625 -2.2386 5 FE 1s -27.1024 29.6281 -0.0016 -6.0200 -0.2592 0.0658 9.9494 -0.0008 -0.1292 -5.0868 6 FE 1s -2.2174 1.3958 -0.0050 -1.0416 -0.0438 -0.0022 -0.2629 0.0013 0.0063 0.3728 7 FE 2px 0.0000 0.0000 -0.0092 0.0014 -0.0332 -0.0261 0.0002 0.0059 -0.0047 0.0001 8 FE 2px -0.0003 0.0003 -0.0680 0.0103 -0.2456 -0.1969 0.0013 0.0447 -0.0359 0.0007 9 FE 2px 0.0001 0.0003 -0.0823 0.0095 -0.2197 0.1111 -0.0007 -0.0066 0.0804 -0.0018 10 FE 2px -0.0022 -0.0048 1.6339 -0.1942 4.5283 -0.8268 0.0050 -0.4826 -0.4720 0.0102 11 FE 2px -0.0091 0.0011 0.8781 -0.0810 1.8380 1.2167 -0.0080 0.0812 0.3788 -0.0081 12 FE 2pz -0.0112 0.0122 -0.0001 -0.0243 -0.0010 -0.0003 -0.0400 0.0002 -0.0002 -0.0060 13 FE 2pz -0.0822 0.0900 -0.0008 -0.1792 -0.0076 -0.0020 -0.3014 0.0013 -0.0014 -0.0457 14 FE 2pz -0.1572 0.0342 -0.0014 -0.2910 -0.0120 0.0006 0.0886 0.0006 -0.0044 -0.1718 15 FE 2pz 4.8083 0.7218 0.0384 6.8638 0.2846 0.0119 1.9341 -0.0257 0.0993 3.7821 16 FE 2pz 7.3582 -6.7051 0.0047 2.0632 0.0875 -0.0028 -0.5441 -0.0031 0.0184 0.5735 17 FE 3d0 0.0211 0.1121 -0.0004 -0.1975 -0.0083 -0.0011 -0.1409 -0.0015 0.0176 0.6902 18 FE 3d0 -0.0150 0.1527 0.0009 -0.0386 -0.0014 0.0027 0.2873 0.0070 -0.0504 -1.9562 19 FE 3d0 -2.5070 -8.2165 -0.0336 -2.1417 -0.0864 -0.0272 -3.9727 0.0081 0.0114 0.3742 20 FE 3d1+ 0.0001 0.0003 -0.1223 -0.0003 0.0069 0.2406 -0.0023 -0.3539 -0.7382 0.0166 21 FE 3d1+ 0.0003 0.0001 -0.0744 -0.0031 0.0946 -0.8049 0.0068 0.7839 1.6836 -0.0383 22 FE 3d1+ -0.0050 -0.0092 3.0882 0.1788 -4.6657 1.6161 -0.0130 -1.3083 -0.5764 0.0097 23 FE 3d2+ 0.0006 0.0001 -0.1439 -0.0013 0.0168 -0.1408 -0.0006 -0.7484 0.3255 -0.0102 24 FE 3d2+ -0.0004 0.0007 -0.1755 0.0047 -0.0006 0.4811 0.0002 1.6340 -0.7219 0.0222 25 FE 3d2+ -0.0117 -0.0108 4.9994 -0.0394 0.3406 0.0654 -0.0042 -2.0186 -0.0857 -0.0041 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0034 -0.0008 0.0003 -0.0037 0.0000 0.0002 -0.0180 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0004 -0.0064 0.0012 -0.0003 0.0020 0.0096 0.0000 28 FE 4f2+ -0.0003 0.0002 0.0023 0.0002 0.0064 -0.0019 0.0003 -0.0005 -0.0049 0.0001 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 0.0006 -0.0003 0.0003 0.0003 0.0004 0.0099 30 O1 2pz -0.0837 -0.0029 -0.0807 0.1546 -0.1534 -0.0617 0.0103 -0.0835 0.1998 -0.1336 31 O1 2pz -0.2011 -0.0303 -0.2145 0.3720 -0.4992 -0.0495 0.1863 0.0348 0.2374 0.3111 32 O1 2pz 1.9446 -4.2230 -2.2001 -0.2735 -0.3274 -0.5604 -2.2352 0.7551 0.0413 0.4932 33 O23 2pz -0.1667 -0.0067 0.0819 0.2894 0.1718 0.0619 0.0201 0.0823 -0.2092 -0.2518 34 O23 2pz -0.4012 -0.0627 0.2167 0.6784 0.5423 0.0528 0.3716 -0.0391 -0.2118 0.6389 35 O23 2pz 3.8614 -8.4560 2.1760 -0.6190 0.2948 0.5140 -4.4851 -0.7467 -0.0061 0.9805 36 N1 1s 0.0376 -0.0387 0.0045 -0.0353 0.0774 -0.1274 -0.1542 0.0007 -0.0257 -0.0149 37 N1 2px -0.0154 -0.1312 -0.1299 -0.1380 0.1029 0.0387 0.5693 0.1649 0.1938 0.2675 38 N1 2px 0.0140 -1.3036 -2.2713 0.5300 0.4108 -1.1051 -1.0741 0.4302 0.1364 0.1636 39 N1 2py -0.0269 -0.2291 0.1386 -0.2332 0.0005 0.7212 0.9801 -0.2738 0.3088 0.4615 40 N1 2py 0.0153 -2.2772 2.3908 0.9341 -0.3603 -0.7461 -1.8699 -0.5872 -0.1628 0.2910 41 N1 2pz 0.2400 0.0116 -0.0933 -0.1675 0.0961 0.5032 0.5566 0.1373 0.3013 -0.6889 42 N1 2pz 2.3511 1.9853 -0.9609 0.4558 0.8653 -1.0335 -0.9016 0.1489 -0.0854 0.4926 43 N2 1s 0.0191 -0.0196 -0.0049 -0.0127 -0.0795 0.1258 -0.0784 -0.0002 0.0250 -0.0083 44 N2 2px 0.0156 0.1320 0.0577 0.1307 0.0683 0.6326 -0.5736 -0.1510 0.3473 -0.2781 45 N2 2px -0.0105 1.3077 0.9357 -0.5338 -0.1750 -1.1770 1.0892 -0.2971 -0.0875 -0.1673 46 N2 2pz 0.1196 0.0057 0.0928 -0.0777 -0.1062 -0.4972 0.2834 -0.1378 -0.3209 -0.3320 47 N2 2pz 1.1702 0.9913 0.9791 0.2734 -0.8357 1.0243 -0.4619 -0.1456 0.0954 0.2410 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 1.2809 1.2930 1.2983 1.4508 1.4838 2.3106 2.3627 3.1355 5.0830 5.0980 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0017 -0.0701 -0.0034 -0.0156 0.0001 0.1210 0.0001 1.0194 -0.0006 0.0317 2 FE 1s -0.0038 -0.1618 -0.0080 0.0166 -0.0007 0.4716 0.0004 4.5243 -0.0026 0.1564 3 FE 1s -0.0062 -0.2629 -0.0128 -0.3359 0.0045 -0.3408 -0.0004 -5.0588 0.0026 -0.2112 4 FE 1s 0.0285 1.1789 0.0568 1.8124 -0.0210 -0.6912 0.0000 6.4416 -0.0020 0.3967 5 FE 1s 0.0814 3.2987 0.1574 -8.0813 0.0857 -10.1907 -0.0027 -3.7724 -0.0008 0.4116 6 FE 1s 0.0185 0.8378 0.0426 -0.2796 0.0025 -0.9565 -0.0002 0.2509 -0.0013 0.0583 7 FE 2px -0.0026 0.0003 -0.0041 0.0000 -0.0060 0.0000 0.2337 0.0000 0.0019 0.0019 8 FE 2px -0.0202 0.0020 -0.0315 -0.0004 -0.0477 -0.0001 1.8822 -0.0001 0.0177 0.0180 9 FE 2px 0.0294 -0.0033 0.0590 0.0020 0.1884 0.0001 -2.3479 0.0003 -0.0301 -0.0379 10 FE 2px -0.0336 0.0094 -0.2149 -0.0296 -2.7820 -0.0001 2.8326 -0.0007 0.0712 0.2255 11 FE 2px -0.5675 0.0358 -0.4463 0.0020 0.2136 0.0001 0.8321 -0.0002 0.0109 -0.0121 12 FE 2pz 0.0000 -0.0010 -0.0001 -0.0385 0.0004 0.2276 0.0000 -0.0330 -0.0001 -0.0022 13 FE 2pz 0.0002 -0.0079 -0.0008 -0.2991 0.0032 1.8292 0.0000 -0.2749 -0.0006 -0.0207 14 FE 2pz 0.0032 0.1489 0.0076 0.2524 -0.0027 -2.2826 -0.0001 0.5340 0.0006 0.0482 15 FE 2pz -0.0467 -1.9686 -0.0952 -1.0566 0.0121 3.7855 0.0008 -4.2355 -0.0056 -0.4254 16 FE 2pz -0.0391 -1.7072 -0.0849 1.5154 -0.0155 3.0714 0.0006 0.2243 0.0024 -0.1570 17 FE 3d0 -0.0092 -0.3947 -0.0189 0.3275 -0.0033 0.0340 0.0001 -0.1426 0.0006 -0.0220 18 FE 3d0 0.0266 1.1190 0.0535 -0.8916 0.0089 -0.2896 -0.0001 0.6962 -0.0016 0.0877 19 FE 3d0 -0.0349 -1.5813 -0.0795 1.4642 -0.0150 -0.8016 -0.0001 1.9694 -0.0002 0.1263 20 FE 3d1+ -0.1473 0.0024 -0.0136 -0.0008 -0.0734 -0.0001 0.0241 -0.0002 0.0082 0.0074 21 FE 3d1+ 0.4422 -0.0128 0.1394 0.0061 0.5739 0.0001 -0.1073 0.0004 -0.0164 -0.0371 22 FE 3d1+ -1.7014 0.0200 0.3310 0.0130 1.4625 0.0002 -1.1136 0.0004 -0.0489 -0.1060 23 FE 3d2+ -0.1408 0.0015 0.0630 0.0000 0.1277 0.0001 0.0099 0.0005 0.0006 -0.0046 24 FE 3d2+ 0.3066 0.0028 -0.2544 -0.0035 -0.6008 -0.0002 -0.0255 -0.0008 -0.0028 0.0235 25 FE 3d2+ -1.9651 0.0337 0.1873 -0.0097 -0.5566 0.0001 0.6546 0.0004 -0.0012 0.0512 26 FE 4f0 -0.0003 0.0089 -0.0001 -0.0296 0.0007 -0.0249 0.0004 0.0479 0.0300 -0.6425 27 FE 4f1+ 0.0021 0.0005 -0.0028 0.0005 0.0030 0.0005 -0.0130 0.0007 1.3444 0.2950 28 FE 4f2+ 0.0009 -0.0005 -0.0009 -0.0001 -0.0296 0.0010 0.0087 0.0003 0.4362 -0.9315 29 FE 4f3+ 0.0008 -0.0062 0.0001 -0.0232 0.0004 -0.0041 0.0003 -0.0311 0.0364 0.7933 30 O1 2pz -0.0731 0.1883 -0.1285 0.5387 -0.8197 0.1075 -0.0313 0.0263 -0.0072 0.0270 31 O1 2pz 0.1632 -0.4668 0.3039 -0.9438 1.7154 -0.1320 -0.1931 -0.3962 0.0027 -0.1155 32 O1 2pz 0.6625 -0.0500 -0.5471 1.4104 -0.4636 0.4481 -0.7616 0.7893 -0.0062 0.0177 33 O23 2pz 0.0837 0.3499 0.1568 1.1033 0.8025 0.2150 0.0314 0.0527 0.0096 -0.0155 34 O23 2pz -0.1913 -0.8765 -0.3730 -1.9403 -1.6846 -0.2643 0.1929 -0.7936 -0.0081 0.0236 35 O23 2pz -0.6701 -0.1387 0.5411 2.8295 0.4185 0.8966 0.7622 1.5792 0.0075 0.0084 36 N1 1s 0.0135 0.0304 0.0173 0.0015 -0.0102 0.0112 -0.0002 -0.0107 -0.0069 -0.0836 37 N1 2px -1.0684 0.3960 -1.3485 -0.0193 0.3490 0.1222 -0.0035 -0.0084 -0.0007 -0.0157 38 N1 2px 1.6436 -0.5497 1.3337 0.1572 0.1173 0.1314 -0.1329 0.2533 0.0056 -0.0006 39 N1 2py 1.0500 0.4973 0.1396 -0.0408 -0.0674 0.2116 0.1178 -0.0144 -0.0052 -0.0148 40 N1 2py -1.3738 -0.7435 -0.0149 0.2644 -0.3071 0.2278 0.0663 0.4382 0.0046 0.0362 41 N1 2pz -0.6570 -1.2252 0.5745 0.2405 -0.0242 0.1523 0.0751 0.0093 0.0008 -0.0094 42 N1 2pz 0.9383 1.9024 -0.4243 0.2079 -0.3787 0.1157 0.1700 0.3301 0.0055 0.0336 43 N2 1s -0.0125 0.0169 -0.0149 0.0009 0.0102 0.0055 0.0001 -0.0052 0.0169 -0.0057 44 N2 2px 0.3559 -0.2800 -0.6009 0.0250 0.1161 -0.1222 0.1002 0.0084 -0.0056 -0.0004 45 N2 2px -0.3384 0.4172 0.7214 -0.1588 -0.2028 -0.1315 -0.0092 -0.2527 0.0115 0.0217 46 N2 2pz 0.6182 -0.5857 -0.6673 0.1222 0.0213 0.0761 -0.0751 0.0046 0.0003 0.0009 47 N2 2pz -0.8769 0.9413 0.5693 0.1080 0.3738 0.0579 -0.1697 0.1652 -0.0079 -0.0357 Orbital 41 42 43 44 45 46 47 Energy 5.0989 5.1051 5.5240 5.6054 40.2836 40.3036 56.3848 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0282 -0.0147 0.0285 -0.0006 0.0031 0.0000 2.4046 2 FE 1s 0.1395 -0.0688 0.1576 -0.0032 -0.0387 0.0005 2.3552 3 FE 1s -0.1902 0.0780 -0.2709 0.0049 0.0844 -0.0011 -1.4121 4 FE 1s 0.3582 -0.1264 0.9807 -0.0150 -0.3074 0.0039 1.2405 5 FE 1s 0.3299 -0.7635 -2.7669 0.0263 -1.6024 0.0202 -1.0805 6 FE 1s 0.0492 -0.0812 -0.0973 0.0003 -0.1727 0.0022 0.0269 7 FE 2px -0.0021 0.0001 0.0000 -0.0014 0.0222 1.7592 0.0000 8 FE 2px -0.0195 0.0011 -0.0004 -0.0145 0.0143 1.1288 0.0000 9 FE 2px 0.0396 -0.0032 0.0006 0.0065 -0.0076 -0.6053 0.0000 10 FE 2px -0.2333 0.0239 0.0024 0.4776 0.0066 0.5188 0.0000 11 FE 2px 0.0185 -0.0055 0.0056 0.4400 0.0018 0.1409 0.0000 12 FE 2pz -0.0018 0.0032 -0.0159 0.0002 1.7584 -0.0222 -0.0145 13 FE 2pz -0.0160 0.0289 -0.1525 0.0021 1.1257 -0.0142 -0.0262 14 FE 2pz 0.0380 -0.0536 0.2835 -0.0040 -0.6048 0.0076 0.0606 15 FE 2pz -0.3723 0.1988 -1.4768 0.0215 0.8069 -0.0102 -0.6983 16 FE 2pz -0.1321 0.2354 0.6328 -0.0051 0.5105 -0.0064 0.1351 17 FE 3d0 -0.0170 0.0310 -0.0385 0.0008 0.0060 -0.0001 -0.0175 18 FE 3d0 0.0700 -0.1050 0.1823 -0.0034 -0.0548 0.0007 0.1008 19 FE 3d0 0.1048 -0.0812 0.8281 -0.0113 -0.2049 0.0026 0.4026 20 FE 3d1+ -0.0079 0.0011 -0.0002 -0.0029 0.0000 0.0033 0.0000 21 FE 3d1+ 0.0385 -0.0056 0.0012 0.0571 -0.0002 -0.0175 0.0000 22 FE 3d1+ 0.1129 -0.0048 -0.0100 -0.9859 -0.0026 -0.2073 0.0000 23 FE 3d2+ 0.0051 -0.0008 0.0001 -0.0019 0.0000 0.0002 0.0000 24 FE 3d2+ -0.0256 0.0035 -0.0006 -0.0192 0.0000 -0.0010 0.0000 25 FE 3d2+ -0.0436 0.0077 0.0020 0.2126 0.0015 0.1178 0.0000 26 FE 4f0 -0.4749 1.1618 -0.1053 0.0133 0.0037 0.0000 -0.0038 27 FE 4f1+ -0.3240 -0.0050 -0.0074 0.0349 0.0000 0.0020 0.0000 28 FE 4f2+ 0.9616 -0.1318 0.0107 -0.0475 0.0000 -0.0017 0.0000 29 FE 4f3+ 0.8603 0.7934 0.0268 -0.0010 -0.0006 0.0001 0.0028 30 O1 2pz -0.0164 0.0324 -0.0017 0.0129 0.0056 -0.0012 0.0049 31 O1 2pz 0.0507 -0.0737 -0.0636 -0.0711 0.0066 -0.0395 -0.0710 32 O1 2pz 0.0003 0.0605 0.4656 -0.0746 0.0397 -0.1322 0.1757 33 O23 2pz 0.0382 0.0551 -0.0030 -0.0124 0.0113 0.0010 0.0098 34 O23 2pz -0.1605 -0.1141 -0.1279 0.0729 0.0148 0.0393 -0.1419 35 O23 2pz 0.0370 0.1163 0.9341 0.0585 0.0845 0.1307 0.3514 36 N1 1s -0.0349 0.0707 1.7097 1.2031 -0.0268 -0.0011 0.0080 37 N1 2px 0.0043 0.0084 0.0826 0.0326 0.0088 0.0010 0.0000 38 N1 2px -0.0022 -0.0151 -0.0217 0.1852 0.0243 -0.0223 0.0615 39 N1 2py -0.0070 0.0160 0.1434 0.1119 0.0153 0.0090 -0.0001 40 N1 2py -0.0243 -0.0176 -0.0424 -0.1007 0.0428 0.0204 0.1065 41 N1 2pz -0.0001 0.0178 0.1140 0.0840 0.0104 0.0056 0.0020 42 N1 2pz -0.0334 0.0251 -0.0497 0.0821 0.0193 0.0378 0.0575 43 N2 1s -0.0689 0.0527 0.8322 -1.2320 -0.0134 0.0016 0.0040 44 N2 2px 0.0143 -0.0112 -0.0805 0.1159 -0.0086 0.0086 0.0000 45 N2 2px -0.0280 0.0170 0.0233 0.0050 -0.0245 0.0074 -0.0615 46 N2 2pz -0.0069 0.0103 0.0554 -0.0858 0.0051 -0.0058 0.0010 47 N2 2pz 0.0413 0.0072 -0.0255 -0.0811 0.0089 -0.0382 0.0288 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1137 -0.7855 -0.7740 0.0000 0.0000 -0.1376 -0.0345 -0.0011 0.0110 0.0836 Occ. No. 2.0000 2.0000 2.0000 1.0381 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.1581 0.0197 -0.0021 -0.0010 -0.0022 -0.0025 -0.0010 -0.0028 0.0000 0.0141 2 FE 2py 1.0485 0.1412 -0.0152 -0.0077 -0.0163 -0.0184 -0.0074 -0.0206 -0.0002 0.1030 3 FE 2py 0.5513 0.0650 -0.0400 0.0082 0.0060 -0.0127 -0.0321 0.0298 -0.0006 0.0981 4 FE 2py 0.0001 -0.1769 -0.1232 0.0467 0.0761 0.1941 0.6209 -0.6433 0.0131 -2.3778 5 FE 2py -0.0014 -0.2196 0.3795 -0.0618 -0.0798 4.1397 2.3618 -2.0355 0.0229 -0.8658 6 FE 3d2- 0.0008 0.0628 0.1071 -0.3879 1.2095 -0.0076 -0.0852 -0.0160 -0.0002 -0.0027 7 FE 3d2- 0.0002 0.0189 0.1016 -0.1188 0.3070 0.0195 -0.0293 -0.0085 -0.0002 -0.0029 8 FE 3d2- 0.0024 0.0680 -0.0053 0.0025 -0.0314 -0.4691 -0.2282 0.3584 -0.0017 0.3099 9 FE 3d1- 0.0015 0.0403 0.1268 1.2086 0.4054 -0.0478 0.0510 -0.0065 0.0002 0.0078 10 FE 3d1- 0.0018 -0.0031 0.1314 0.3255 0.0897 -0.0024 0.0425 -0.0009 0.0003 0.0008 11 FE 3d1- 0.0029 -0.1404 0.4147 -0.1308 -0.1482 -0.6862 -0.5166 0.2187 -0.0048 -0.0772 12 FE 4f3- -0.0019 -0.0004 0.0007 -0.0001 -0.0002 0.0005 0.0009 -0.0005 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0028 -0.0007 0.0001 0.0010 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0006 0.0001 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0067 0.6946 0.4078 -0.0640 -0.1672 0.1013 -0.0780 0.1561 -0.0018 0.0915 16 O23 2pz -0.0066 0.6015 0.2787 -0.0620 -0.1635 0.1266 -0.0824 0.2158 -0.0024 0.2460 17 O23 2pz -0.0017 -0.0816 0.3579 -0.0834 -0.0944 0.9618 1.2730 -1.7830 0.0242 -4.2566 18 N1 1s 0.0026 -0.0913 0.1754 -0.0215 -0.0282 -0.0203 0.0101 -0.0212 0.0000 0.0361 19 N1 2px -0.0019 0.2372 -0.4346 0.0558 0.0847 -0.0924 0.2502 0.0952 -0.4468 0.1043 20 N1 2px -0.0027 0.1953 -0.4136 0.0790 0.1058 -0.2807 0.8120 0.2337 -1.4970 0.1923 21 N1 2py -0.0031 0.3921 -0.7500 0.1081 0.1413 0.0055 -0.0745 0.4147 0.2543 -0.1954 22 N1 2py -0.0050 0.5025 -0.9229 0.1819 0.2393 -0.3032 -0.1347 1.2175 0.8555 -1.2965 23 N1 2pz -0.0027 0.3346 -0.6182 0.0927 0.1112 -0.0221 -0.2906 -0.3336 0.0023 0.1300 24 N1 2pz -0.0037 0.3770 -0.7575 0.1556 0.1984 -0.1615 -0.7750 -1.1034 0.0098 0.3266 25 N2 2py 0.0001 -0.0092 0.0012 0.0057 -0.0027 0.0821 -0.2511 0.1176 -0.2596 -0.1891 26 N2 2py -0.0003 0.0825 -0.1036 0.0225 0.0281 0.0892 -0.7615 0.3819 -0.8691 -0.8190 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.1351 0.2645 0.3408 0.7401 0.9703 1.2043 1.2524 1.2810 1.2981 1.4835 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0222 0.0093 0.0333 -0.0262 -0.0059 -0.0047 0.0000 -0.0025 0.0042 0.0060 2 FE 2py 0.1626 0.0681 0.2461 -0.1970 -0.0445 -0.0361 0.0003 -0.0193 0.0323 0.0478 3 FE 2py 0.1004 0.0821 0.2182 0.1119 0.0063 0.0805 -0.0005 0.0278 -0.0602 -0.1885 4 FE 2py -1.6600 -1.6363 -4.5216 -0.8320 0.4856 -0.4680 0.0005 -0.0289 0.2177 2.7820 5 FE 2py 2.5178 -0.8834 -1.8435 1.2159 -0.0847 0.3764 0.0080 -0.5552 0.4634 -0.2144 6 FE 3d2- 0.0580 -0.1371 0.0162 0.1372 -0.7328 -0.3223 -0.0013 0.1414 0.0586 0.1270 7 FE 3d2- 0.0080 -0.1733 -0.0007 -0.4800 1.6354 0.7284 0.0025 -0.3167 -0.2468 -0.6024 8 FE 3d2- -1.0678 4.9999 0.3374 -0.0678 -2.0201 0.0845 -0.0179 1.9710 0.1308 -0.5548 9 FE 3d1- 0.0827 0.1169 -0.0069 0.2365 0.3498 -0.7252 0.0011 -0.1427 0.0174 0.0730 10 FE 3d1- -0.0500 0.0718 -0.0932 -0.8081 -0.7917 1.6848 -0.0040 0.4341 -0.1519 -0.5743 11 FE 3d1- -0.0726 -3.0800 4.6711 1.6240 1.3095 -0.5806 0.0149 -1.7077 -0.2833 -1.4635 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0013 -0.0009 -0.0008 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0003 0.0050 -0.0003 -0.0012 -0.0016 -0.0297 14 FE 4f1- 0.0017 -0.0006 0.0062 0.0010 -0.0023 0.0090 0.0000 0.0022 0.0020 -0.0029 15 O23 2pz -0.2085 -0.1408 -0.2763 0.1075 -0.1441 -0.3543 -0.0023 0.1282 -0.2437 -1.4093 16 O23 2pz -0.4899 -0.3737 -0.8890 0.0880 0.0648 -0.3971 0.0047 -0.2838 0.5770 2.9532 17 O23 2pz 1.9315 -3.7951 -0.5455 0.9450 1.3012 -0.0515 0.0068 -1.1781 -0.9122 -0.7775 18 N1 1s 0.1605 -0.0086 -0.1367 -0.2187 -0.0002 -0.0440 -0.0004 0.0214 -0.0278 0.0177 19 N1 2px -0.0369 -0.1406 -0.0106 0.7143 0.2703 0.3055 -1.4119 1.0216 -0.1360 0.0676 20 N1 2px -0.6117 -2.3906 0.4053 -0.7330 0.5912 -0.1731 1.0116 -1.3480 0.0106 0.3036 21 N1 2py 0.0335 -0.0331 -0.1209 0.8587 0.1451 0.5361 0.8145 0.1662 1.2281 -0.2721 22 N1 2py -0.6683 -0.4882 0.0785 -1.9466 0.2540 -0.0624 -0.5845 0.0415 -1.3850 0.2333 23 N1 2pz -0.1705 0.1604 -0.1792 0.8635 -0.2423 0.5427 0.0057 -1.1252 -1.0709 0.0379 24 N1 2pz -1.8891 1.6844 -1.4621 -1.7828 -0.2504 -0.1530 -0.0110 1.5792 0.8582 0.6508 25 N2 2py 0.0480 0.1055 -0.0514 -0.1888 -0.1611 0.0049 -0.7983 -0.8243 0.7437 -0.1951 26 N2 2py 0.1935 1.8271 -0.3121 -0.3389 -0.3854 0.1178 0.5620 1.2042 -0.7099 -0.1459 Orbital 21 22 23 24 25 26 Energy 2.3577 5.0829 5.0884 5.1024 5.6046 40.2979 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.2336 -0.0019 -0.0011 0.0028 -0.0014 1.7593 2 FE 2py -1.8817 -0.0173 -0.0105 0.0261 -0.0145 1.1288 3 FE 2py 2.3481 0.0262 0.0188 -0.0537 0.0065 -0.6053 4 FE 2py -2.8351 -0.0739 -0.0429 0.3231 0.4773 0.5189 5 FE 2py -0.8330 -0.0014 -0.0167 -0.0214 0.4401 0.1409 6 FE 3d2- 0.0098 0.0001 0.0008 0.0068 0.0019 -0.0002 7 FE 3d2- -0.0255 -0.0001 -0.0039 -0.0354 0.0192 0.0010 8 FE 3d2- 0.6553 -0.0028 0.0123 -0.0660 -0.2126 -0.1178 9 FE 3d1- -0.0243 -0.0067 -0.0047 0.0104 -0.0029 0.0033 10 FE 3d1- 0.1075 0.0152 0.0098 -0.0530 0.0572 -0.0175 11 FE 3d1- 1.1146 0.0500 0.0197 -0.1557 -0.9858 -0.2074 12 FE 4f3- -0.0009 -0.8223 1.1493 -0.0553 0.0046 0.0000 13 FE 4f2- 0.0086 0.2838 0.2683 1.3594 0.0454 0.0016 14 FE 4f1- 0.0135 -1.1150 -0.7793 0.3862 0.0337 0.0020 15 O23 2pz -0.0545 -0.0078 -0.0091 -0.0582 -0.0220 0.0019 16 O23 2pz -0.3346 -0.0060 0.0080 0.2126 0.1240 0.0683 17 O23 2pz -1.3210 0.0023 -0.0256 -0.0293 0.1199 0.2282 18 N1 1s 0.0003 0.0260 0.0068 -0.0687 2.1176 -0.0025 19 N1 2px -0.1180 0.0002 0.0092 -0.0049 0.1135 0.0091 20 N1 2px -0.0661 0.0065 -0.0268 0.0418 -0.1011 0.0209 21 N1 2py -0.1326 0.0092 0.0001 -0.0182 0.1645 0.0117 22 N1 2py 0.0565 -0.0221 0.0025 0.0443 0.0684 0.0022 23 N1 2pz -0.1304 0.0011 -0.0014 -0.0105 0.1476 0.0100 24 N1 2pz -0.2942 -0.0210 0.0014 0.0926 0.1410 0.0659 25 N2 2py 0.0359 -0.0033 0.0026 -0.0056 -0.0160 -0.0021 26 N2 2py 0.0856 0.0071 -0.0082 -0.0115 0.1216 -0.0170 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4876 0.4812 0.9592 1.8290 3.6562 0.1253 0.0625 2px 4.2706 0.0000 0.0000 1.5283 3.6465 1.1552 2.4113 2pz 4.7714 0.0000 0.0000 1.6560 3.3204 2.4524 1.2251 3d0 2.9656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2764 0.0000 0.0000 1.9194 3.2555 3.5975 -0.0345 3d2- 2.1355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7533 0.4812 0.9592 6.9326 13.8787 7.3304 3.6646 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00386567 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00273183 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.31293605 0.00000000 0.00000000 -214.29507014 0.00000000 -452.85419315 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.26680706 0.00000000 0.00000000 -30.25729855 0.00000000 3.94360522 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.26169559 0.00000000 0.00000000 119.28849446 0.00000000 -238.55019005 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.10996039 0.00000000 0.00000000 -17.09569763 0.00000000 34.20565803 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.10155146 0.00560793 0.28603024 -0.00072394 0.00507402 0.28155103 symmetry species 2 0.28971894 -0.00421742 0.28170871 symmetry species 3 0.29373077 -0.00506952 0.27461571 -0.01244576 -0.00034715 0.82776818 symmetry species 4 0.27301795 -0.00421169 0.29340994 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0004 0.0017 0.0030 0.0018 0.0033 0.0003 0.0002 2px 0.0004 0.0000 0.0000 0.0023 0.0061 0.0037 0.0080 2pz -0.0050 0.0000 0.0000 0.0118 0.0209 0.0075 0.0043 3d0 0.7198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.5253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.5649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0003 0.0000 0.0000 0.0029 0.0050 0.0101 0.0001 3d2- 0.5714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.5301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 2.9070 0.0017 0.0030 0.0188 0.0352 0.0216 0.0126 Total electronic charge= 3.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4878 0.4809 0.9583 1.8289 3.6559 0.1253 0.0626 2px 4.2706 0.0000 0.0000 1.5280 3.6544 1.1560 2.4116 2pz 4.7734 0.0000 0.0000 1.6543 3.3172 2.4525 1.2256 3d0 1.9754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.7375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.7411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2764 0.0000 0.0000 1.9194 3.2591 3.5973 -0.0345 3d2- 2.1355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7473 0.4809 0.9583 6.9306 13.8866 7.3311 3.6652 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01960615 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01847232 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.53979569 0.00000000 0.00000000 -214.44138561 0.00000000 -452.48905245 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.49366669 0.00000000 0.00000000 -30.40361403 0.00000000 4.30874592 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.92542334 0.00000000 0.00000000 119.07303846 0.00000000 -237.99846180 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.44623263 0.00000000 0.00000000 -17.31115364 0.00000000 34.75738628 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.24349428 -0.00238847 0.20319435 -0.00094512 -0.21018539 -0.05289819 symmetry species 2 0.31917539 0.00240435 0.32790220 symmetry species 3 0.42594880 -0.15938489 0.58160144 0.00325192 -0.00308210 0.30938131 symmetry species 4 0.31716894 0.00204649 0.32503148 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0002 0.0021 0.0040 0.0017 0.0037 0.0003 0.0002 2px -0.0001 0.0000 0.0000 0.0025 0.0011 0.0048 0.0095 2pz -0.0018 0.0000 0.0000 0.0143 0.0194 0.0075 0.0041 3d0 0.5491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.6225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0004 0.0000 0.0000 0.0033 0.0052 0.0116 0.0002 3d2- 0.6264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.6213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 2.9046 0.0021 0.0040 0.0217 0.0295 0.0242 0.0139 Total electronic charge= 3.000000 Mulliken population Analysis for root number: 3 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4878 0.4848 0.9602 1.8333 3.6581 0.1255 0.0628 2px 4.2712 0.0000 0.0000 1.5335 3.6472 1.1570 2.4257 2pz 4.7734 0.0000 0.0000 1.6622 3.3209 2.4554 1.2313 3d0 1.9791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.9130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.5106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2764 0.0000 0.0000 1.9194 3.2575 3.6033 -0.0345 3d2- 2.1352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.6965 0.4848 0.9602 6.9484 13.8837 7.3412 3.6853 Total electronic charge= 63.000000 Expectation values of various properties for root number: 3 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01144704 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01031320 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.14782101 0.00000000 0.00000000 -214.45162996 0.00000000 -453.15198389 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.10169201 0.00000000 0.00000000 -30.41385838 0.00000000 3.64581448 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.65398592 0.00000000 0.00000000 119.69827248 0.00000000 -238.35225840 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.71767006 0.00000000 0.00000000 -16.68591962 0.00000000 34.40358967 Spin density matrix for root number: 3 -------------------------------------- symmetry species 1 0.23876717 -0.00445297 -0.03205660 0.00176185 0.20792155 0.19688236 symmetry species 2 0.31501838 0.00160561 0.32336397 symmetry species 3 0.62502972 0.15942947 0.39796794 0.00855389 0.00364852 0.30269203 symmetry species 4 0.31284947 0.00186993 0.31948555 Mulliken spin population Analysis for root number: 3 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0002 -0.0006 0.0026 -0.0005 0.0026 0.0003 0.0002 2px 0.0007 0.0000 0.0000 -0.0008 0.0068 0.0054 0.0081 2pz -0.0017 0.0000 0.0000 0.0166 0.0198 0.0076 0.0043 3d0 0.5380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.5375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.6071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0004 0.0000 0.0000 0.0032 0.0021 0.0108 0.0002 3d2- 0.6175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.6122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 2.9114 -0.0006 0.0026 0.0185 0.0312 0.0241 0.0127 Total electronic charge= 3.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.66 0.00 - Input processing : 0.41 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.24 0.00 2) Wave function optimization : 1839.81 0.97 - transformation section : 813.27 0.43 . AO=>MO integral transformation : 272.28 0.14 . Fock-matrix generation : 214.46 0.11 - CI optimization : 1011.98 0.53 . construct Hdiag : 0.39 0.00 . construct Hsel : 35.50 0.02 . Davidson diagonalization : 942.64 0.50 .. sigma vector generation : 665.60 0.35 .. HCSCE : 3.11 0.00 .. page_in/page_out : 169.58 0.09 . density matrix generation : 32.47 0.02 - orbital optimization : 14.52 0.01 3) Output section : 61.09 0.03 - Create/update the file RELAX : 54.88 0.03 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 6.21 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 1901.56 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 180.57 13.00 2347.41 16.00 2889.12 15 JOBIPH 834.21 130.00 4152.47 325.00 5394.98 20 JOBOLD 78.29 27.00 78.23 0.00 0.00 27 TEMP02 269.34 143.00 1540.60 58.00 624.86 32 RELAX 132.09 1.00 0.43 21.00 138.59 33 COMFILE 2842.51 14.00 2836.73 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 18081.00 4628496.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 18413.00 4639542.77 420.00 9047.55 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Mon Feb 3 16:52:18 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link COMFILE /work1/yannick/Fer/C2V/32-/molcas/32-.ComFile Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link INPORB /work1/yannick/Fer/C2V/32-/molcas/32-.Pt2Orb Existing link JOBIPH /work1/yannick/Fer/C2V/32-/molcas/32-.JobIph Existing link JOBMIX /work1/yannick/Fer/C2V/32-/molcas/32-.JobMix Existing link JOBOLD 32-.JobIph Existing link LUCIEX /work1/yannick/Fer/C2V/32-/molcas/purge.tmp007 Existing link LUHLF1 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp001 Existing link LUHLF11 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0011 Existing link LUHLF12 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0012 Existing link LUHLF13 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0013 Existing link LUHLF14 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0014 Existing link LUHLF15 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0015 Existing link LUHLF16 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0016 Existing link LUHLF17 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0017 Existing link LUHLF18 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0018 Existing link LUHLF19 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0019 Existing link LUHLF2 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp002 Existing link LUHLF21 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0021 Existing link LUHLF22 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0022 Existing link LUHLF23 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0023 Existing link LUHLF24 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0024 Existing link LUHLF25 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0025 Existing link LUHLF26 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0026 Existing link LUHLF27 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0027 Existing link LUHLF28 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0028 Existing link LUHLF29 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0029 Existing link LUHLF3 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp003 Existing link LUHLF31 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0031 Existing link LUHLF32 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0032 Existing link LUHLF33 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0033 Existing link LUHLF34 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0034 Existing link LUHLF35 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0035 Existing link LUHLF36 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0036 Existing link LUHLF37 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0037 Existing link LUHLF38 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0038 Existing link LUHLF39 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0039 Existing link MOLINT /work1/yannick/Fer/C2V/32-/molcas/purge.tmp004 Existing link MOLINT1 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0041 Existing link MOLINT2 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0042 Existing link MOLINT3 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0043 Existing link MOLINT4 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0044 Existing link MOLINT5 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0045 Existing link MOLINT6 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0046 Existing link MOLINT7 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0047 Existing link MOLINT8 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0048 Existing link MOLINT9 /work1/yannick/Fer/C2V/32-/molcas/purge.tmp0049 Existing link MOLONE /work1/yannick/Fer/C2V/32-/molcas/purge.tmp009 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link PT2ORB /work1/yannick/Fer/C2V/32-/molcas/32-.Pt2Orb Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/32-/molcas/32-.OneInt Making symbolic link ORDINT /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/32-/molcas/32-.OrdInt9 Existing file returncode --- Start Module: caspt2 at Mon Feb 3 16:52:19 CET 2003 Input File: yannick.temp_interpret.7202 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 16:52:19 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 16:40:30 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 1.5 State symmetry 1 Number of configuration state fnc. 4940 Number of root(s) available 3 This is a MULTISTATE CASSCF reference Number of CI roots used 3 These are: 1 2 3 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 475000 Total, for PRPCTL : 1301179 ---------------------------------------------------------------------------- ---- Available workspace now: 33501783 Approximate needs (provisional guess only): Needed for POLY3: 1180580 MKRHS: 452850 SIGMA: 799688 PRPCTL: 1301179 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6828 -3.1175 -3.1146 -1.5523 -1.5356 -0.9676 -0.9084 -0.8236 -0.7966 -0.7474 1 FE 1s 0.6130 -0.0006 -0.0001 -0.0393 0.0022 -0.0816 -0.0010 -0.0531 -0.0002 0.0000 2 FE 1s 1.0870 -0.0018 -0.0001 -0.0818 0.0047 -0.1755 -0.0022 -0.0959 -0.0003 0.0000 3 FE 1s 0.7211 0.0009 0.0001 -0.0660 0.0037 -0.1429 -0.0018 -0.1650 -0.0005 0.0001 4 FE 1s 0.0237 0.0032 0.0002 0.1718 -0.0102 0.2429 0.0039 0.0380 0.0003 -0.0010 5 FE 1s -0.0081 -0.0026 -0.0002 -0.0134 0.0011 -0.0566 -0.0012 0.0255 0.0001 0.0006 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0002 0.0120 0.0002 0.0472 0.0001 -0.0001 7 FE 2px 0.0000 -0.0004 0.1579 -0.0005 -0.0090 -0.0001 0.0129 0.0000 -0.0116 0.0045 8 FE 2px 0.0001 -0.0026 1.0475 -0.0035 -0.0630 -0.0009 0.0917 -0.0001 -0.0833 0.0324 9 FE 2px 0.0000 -0.0013 0.5509 -0.0012 -0.0196 -0.0004 0.0313 0.0002 -0.0659 0.0491 10 FE 2px 0.0000 -0.0003 0.0051 0.0027 0.0467 0.0012 -0.0738 -0.0002 0.1083 -0.0598 11 FE 2px 0.0001 0.0000 0.0002 -0.0001 -0.0027 0.0001 -0.0046 -0.0004 0.2224 -0.2123 12 FE 2pz 0.0000 -0.1572 -0.0004 0.0099 -0.0006 0.0152 0.0002 -0.0169 0.0000 0.0000 13 FE 2pz 0.0000 -1.0425 -0.0025 0.0690 -0.0039 0.1081 0.0011 -0.1205 0.0000 0.0003 14 FE 2pz 0.0010 -0.5537 -0.0015 0.0272 -0.0014 0.0305 0.0000 -0.1050 0.0001 0.0002 15 FE 2pz -0.0010 -0.0058 0.0003 -0.0643 0.0035 -0.0415 0.0001 0.2934 0.0000 -0.0008 16 FE 2pz 0.0010 0.0026 0.0000 0.0104 -0.0007 0.0439 0.0011 0.1798 -0.0001 -0.0006 17 FE 3d0 0.0025 0.0017 0.0000 0.0022 0.0001 0.0420 -0.0005 -0.0075 -0.0021 -0.0005 18 FE 3d0 0.0019 0.0047 0.0000 0.0049 -0.0002 0.0315 0.0000 0.0133 -0.0009 -0.0002 19 FE 3d0 0.0002 -0.0080 -0.0004 0.0110 -0.0005 -0.0002 -0.0001 0.0269 0.0003 0.0004 20 FE 3d1+ 0.0000 0.0000 0.0018 -0.0018 -0.0337 -0.0014 0.1325 -0.0005 0.0548 -0.0880 21 FE 3d1+ -0.0001 0.0001 0.0010 -0.0017 -0.0304 -0.0008 0.0652 -0.0002 0.0664 -0.0912 22 FE 3d1+ 0.0001 0.0001 0.0015 -0.0002 0.0009 -0.0008 0.0283 -0.0005 0.1454 -0.1429 23 FE 3d2+ 0.0001 0.0001 -0.0013 0.0013 0.0219 0.0011 -0.0481 0.0001 -0.0992 -0.0394 24 FE 3d2+ 0.0007 -0.0001 -0.0006 0.0006 0.0177 -0.0004 -0.0194 -0.0007 -0.0860 -0.0124 25 FE 3d2+ -0.0002 0.0000 0.0014 0.0004 0.0074 0.0005 -0.0466 0.0001 -0.1729 0.1464 26 FE 4f0 -0.0003 -0.0010 0.0000 0.0010 -0.0001 -0.0001 0.0001 -0.0009 0.0010 -0.0007 27 FE 4f1+ 0.0000 -0.0001 0.0010 0.0000 0.0010 -0.0001 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 -0.0001 -0.0017 0.0001 0.0023 0.0009 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0004 0.0004 0.0013 -0.0001 0.0007 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0002 0.0005 -0.0001 0.0718 0.0958 -0.1294 0.1891 0.0252 0.0091 0.0418 31 H1 1s -0.0005 0.0007 -0.0005 0.0009 0.0121 -0.0499 0.0805 0.0489 0.0922 -0.0518 32 H2 1s 0.0005 0.0009 0.0001 0.1272 -0.1069 -0.2523 -0.1930 0.0511 -0.0093 -0.0419 33 H2 1s -0.0011 0.0012 0.0006 0.0001 -0.0122 -0.0963 -0.0817 0.0982 -0.0920 0.0521 34 O1 1s -0.0005 -0.0030 -0.0037 -0.2708 -0.3466 -0.0081 0.0558 0.0265 0.0280 0.0105 35 O1 1s -0.0002 0.0041 0.0061 0.3116 0.4076 0.0209 -0.0988 -0.0304 0.0116 -0.1019 36 O1 2px -0.0005 -0.0032 -0.0037 0.0160 0.0316 -0.2695 0.3940 0.0615 0.0299 0.0752 37 O1 2px -0.0001 -0.0039 -0.0023 0.0063 0.0053 -0.2168 0.3277 0.0260 -0.0082 0.0901 38 O1 2px 0.0017 -0.0003 -0.0002 0.0235 0.0117 -0.0160 0.0619 -0.0262 -0.1070 0.1021 39 O23 1s -0.0012 -0.0063 0.0039 -0.4811 0.3881 -0.0139 -0.0557 0.0533 -0.0278 -0.0103 40 O23 1s -0.0002 0.0076 -0.0055 0.5529 -0.4560 0.0387 0.0996 -0.0617 -0.0123 0.1013 41 O23 2px 0.0006 0.0033 -0.0008 -0.0132 0.0225 0.2633 0.0984 -0.0619 0.4327 0.5992 42 O23 2px 0.0003 0.0037 0.0017 -0.0057 0.0046 0.2120 0.0887 -0.0266 0.3240 0.5298 43 O23 2px -0.0018 0.0003 0.0002 -0.0225 0.0091 0.0147 0.0126 0.0268 -0.1992 0.3294 44 O23 2py 0.0009 0.0056 -0.0038 -0.0232 0.0261 0.4549 0.4079 -0.1083 -0.2149 -0.2586 45 O23 2py 0.0003 0.0064 -0.0031 -0.0100 0.0042 0.3663 0.3359 -0.0467 -0.1963 -0.2011 46 O23 2py -0.0028 0.0005 -0.0004 -0.0388 0.0130 0.0259 0.0641 0.0457 -0.0078 -0.0720 47 N1 1s 0.0020 -0.0023 0.0016 0.0040 -0.0011 0.0261 0.0071 0.1518 0.0864 -0.0721 48 N1 2px 0.0001 0.0018 -0.0008 -0.0060 0.0018 -0.0592 -0.0172 -0.3636 -0.2132 0.1721 49 N1 2px -0.0009 0.0011 -0.0033 -0.0045 -0.0138 -0.0429 -0.0037 -0.2990 -0.3435 0.2914 50 N1 2py 0.0002 0.0032 -0.0018 -0.0105 0.0010 -0.1025 -0.0288 -0.6293 -0.3809 0.3173 51 N1 2py -0.0015 0.0019 -0.0012 -0.0065 0.0045 -0.0742 -0.0363 -0.5177 -0.4000 0.3187 52 N1 2pz 0.0002 0.0024 -0.0015 -0.0094 0.0009 -0.0845 -0.0223 -0.5029 -0.3175 0.2539 53 N1 2pz -0.0020 0.0066 -0.0015 -0.0058 -0.0002 -0.0822 -0.0268 -0.6238 -0.3364 0.2938 54 N2 1s 0.0010 -0.0012 -0.0016 0.0021 0.0007 0.0132 -0.0063 0.0762 -0.0862 0.0718 55 N2 2px -0.0002 -0.0018 -0.0020 0.0062 0.0006 0.0598 -0.0299 0.3648 -0.4354 0.3593 56 N2 2px 0.0007 -0.0011 -0.0026 0.0038 -0.0036 0.0437 -0.0306 0.3009 -0.5178 0.4208 57 N2 2pz 0.0001 0.0012 0.0015 -0.0048 0.0000 -0.0427 0.0197 -0.2523 0.3165 -0.2528 58 N2 2pz -0.0009 0.0034 0.0019 -0.0030 0.0007 -0.0419 0.0240 -0.3131 0.3354 -0.2927 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.7957 -1.0307 -0.9748 -0.1868 -0.1548 -0.1420 -0.0889 -0.0703 -0.0403 -0.0107 1 FE 1s -0.0033 0.0004 -0.0002 -0.0349 0.0001 0.0157 -0.0533 -0.0002 0.0001 0.0030 2 FE 1s -0.0062 0.0009 -0.0006 -0.0826 0.0001 0.0266 -0.1221 -0.0005 0.0004 0.0087 3 FE 1s -0.0080 0.0001 -0.0001 -0.0568 0.0002 0.0647 -0.1083 -0.0004 0.0002 -0.0022 4 FE 1s 0.0649 -0.0013 0.0024 0.5339 -0.0008 -0.1094 1.0405 0.0027 -0.0017 -1.0556 5 FE 1s -0.0119 0.0004 -0.0008 0.0424 0.0016 0.7924 2.6162 0.0110 -0.0050 -0.3575 6 FE 1s -0.0031 0.0000 0.0000 0.9477 0.0008 -0.4319 -1.7748 -0.0063 0.0024 0.3783 7 FE 2px 0.0000 0.0008 0.0026 0.0000 0.0055 0.0000 0.0000 0.0048 0.0017 -0.0002 8 FE 2px 0.0000 0.0056 0.0185 -0.0001 0.0403 -0.0001 -0.0002 0.0350 0.0123 -0.0011 9 FE 2px 0.0000 0.0052 -0.0111 0.0000 -0.0188 0.0001 -0.0002 0.0268 0.0143 -0.0004 10 FE 2px 0.0000 -0.0208 0.0052 -0.0001 0.5449 -0.0031 0.0050 -1.0376 0.1410 0.0083 11 FE 2px 0.0003 -0.0146 0.0757 0.0017 -1.8996 0.0080 -0.0080 1.4327 -0.7714 -0.0294 12 FE 2pz 0.0020 0.0000 0.0000 0.0003 0.0000 -0.0052 0.0031 0.0000 0.0000 -0.0090 13 FE 2pz 0.0147 0.0000 -0.0001 0.0019 -0.0002 -0.0380 0.0225 0.0000 0.0001 -0.0661 14 FE 2pz 0.0042 0.0000 0.0001 0.0461 0.0001 0.0208 0.0710 0.0003 -0.0001 -0.0268 15 FE 2pz -0.0338 0.0000 -0.0003 -0.4249 -0.0013 -0.4643 -0.7065 -0.0017 0.0017 1.0275 16 FE 2pz 0.0146 -0.0002 0.0001 0.4262 0.0079 2.3352 0.5391 -0.0020 -0.0054 -2.9959 17 FE 3d0 1.1942 -0.0079 0.0011 -0.0212 -0.0002 -0.0314 -0.0297 -0.0002 -0.0005 -0.1253 18 FE 3d0 0.4037 -0.0011 -0.0003 -0.0188 -0.0001 -0.0041 -0.0331 -0.0003 -0.0003 -0.1304 19 FE 3d0 0.0398 0.0005 -0.0002 0.0898 -0.0008 -0.3728 0.3511 0.0027 0.0022 1.4415 20 FE 3d1+ -0.0012 -0.3723 -1.1944 0.0001 0.0091 -0.0002 0.0004 -0.0444 0.0915 -0.0009 21 FE 3d1+ -0.0004 -0.1153 -0.3520 0.0001 -0.0333 0.0001 -0.0001 0.0433 0.0304 -0.0006 22 FE 3d1+ -0.0002 -0.0155 0.0996 -0.0006 0.2573 -0.0007 -0.0006 0.1908 -0.0995 0.0097 23 FE 3d2+ -0.0069 -1.1829 0.3949 -0.0001 0.0257 0.0002 -0.0002 0.0625 0.0463 -0.0003 24 FE 3d2+ -0.0032 -0.3574 0.1146 0.0000 0.0177 0.0000 0.0001 -0.0342 0.0512 -0.0007 25 FE 3d2+ -0.0003 0.0279 -0.1226 0.0000 -0.0868 0.0007 -0.0031 0.9312 -0.3966 0.0131 26 FE 4f0 -0.0025 0.0001 0.0002 -0.0009 0.0001 0.0007 -0.0015 0.0006 0.0005 0.0040 27 FE 4f1+ 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0004 0.0003 28 FE 4f2+ -0.0001 -0.0006 0.0008 0.0001 0.0000 -0.0003 0.0000 -0.0010 -0.0026 -0.0006 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0205 -0.0007 0.0368 0.0149 -0.0043 -0.0218 0.0417 -0.0375 0.0455 -0.0001 31 H1 1s 0.0065 -0.0099 0.0626 -0.0614 -0.0756 0.0312 -0.1809 0.3692 -0.2463 -0.1102 32 H2 1s 0.0407 0.0005 -0.0368 0.0296 0.0039 -0.0434 0.0827 0.0378 -0.0452 0.0005 33 H2 1s 0.0128 0.0099 -0.0629 -0.1233 0.0751 0.0616 -0.3585 -0.3734 0.2484 -0.2144 34 O1 1s 0.0061 -0.0161 0.0611 0.0400 -0.0384 -0.0391 0.0600 -0.0490 0.0332 -0.0268 35 O1 1s -0.0304 0.0329 -0.0972 -0.1262 0.2063 0.1223 -0.2232 0.0399 -0.0289 0.0447 36 O1 2px 0.0276 -0.0101 0.0797 -0.0266 0.0623 0.0225 -0.0312 0.1073 -0.1047 -0.0250 37 O1 2px 0.0385 -0.0137 0.0912 0.0025 0.1210 0.0505 0.0096 0.0710 -0.1463 -0.0067 38 O1 2px 0.0183 0.0008 -0.0001 0.2492 0.4303 -0.1023 0.7366 -1.8670 1.3665 -0.0134 39 O23 1s 0.0121 0.0159 -0.0611 0.0796 0.0379 -0.0784 0.1190 0.0497 -0.0335 -0.0553 40 O23 1s -0.0612 -0.0325 0.0967 -0.2511 -0.2047 0.2462 -0.4451 -0.0426 0.0293 0.0929 41 O23 2px -0.0270 -0.1237 0.0039 0.0260 0.1080 -0.0227 0.0304 -0.0536 -0.1226 0.0241 42 O23 2px -0.0383 -0.1236 0.0022 -0.0031 0.0729 -0.0507 -0.0102 -0.0927 -0.1815 0.0057 43 O23 2px -0.0190 0.0004 -0.1001 -0.2498 0.7493 0.0963 -0.7252 -0.3848 0.9566 0.0539 44 O23 2py -0.0471 0.0605 0.0897 0.0456 0.0090 -0.0389 0.0523 0.1548 -0.0491 0.0454 45 O23 2py -0.0662 0.0563 0.1034 -0.0051 0.0967 -0.0881 -0.0181 0.1346 -0.0628 0.0161 46 O23 2py -0.0319 0.0008 0.0570 -0.4308 0.0660 0.1708 -1.2542 -1.9437 1.0267 0.0285 47 N1 1s -0.0001 -0.0022 0.0195 -0.0606 0.0210 -0.0318 -0.0725 0.0036 0.0120 -0.0219 48 N1 2px -0.0029 -0.0017 -0.0600 0.0401 -0.1093 -0.0391 0.0846 -0.1925 -0.2632 -0.0483 49 N1 2px 0.0101 0.0288 -0.1168 -0.0039 -0.0158 -0.2095 0.1416 -0.9499 -0.6285 0.0081 50 N1 2py -0.0046 0.0252 -0.0989 0.0691 0.0413 -0.0684 0.1456 0.0933 0.2482 -0.0952 51 N1 2py 0.0175 0.0277 -0.1609 -0.0074 0.1735 -0.3629 0.2389 0.4750 0.6240 -0.0149 52 N1 2pz 0.0151 0.0112 -0.0840 0.0846 0.0123 0.1615 0.1510 -0.0968 -0.1196 0.3979 53 N1 2pz -0.0169 0.0276 -0.1333 0.0516 0.0874 0.1542 0.1615 -0.3006 -0.3382 1.0068 54 N2 1s -0.0003 0.0022 -0.0196 -0.0303 -0.0213 -0.0158 -0.0363 -0.0042 -0.0118 -0.0106 55 N2 2px 0.0019 0.0208 -0.1159 -0.0399 -0.0186 0.0394 -0.0840 -0.0170 0.0841 0.0577 56 N2 2px -0.0107 0.0384 -0.1983 0.0041 0.1442 0.2086 -0.1376 -0.0666 0.2278 0.0218 57 N2 2pz 0.0082 -0.0110 0.0840 0.0423 -0.0114 0.0812 0.0751 0.0981 0.1209 0.2012 58 N2 2pz -0.0082 -0.0275 0.1337 0.0259 -0.0868 0.0785 0.0793 0.3025 0.3412 0.5103 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0087 0.0053 0.0534 0.0586 0.1263 0.1499 0.1838 0.2122 0.2191 0.2881 1 FE 1s -0.0002 -0.0059 -0.0002 0.1766 0.0002 -0.0118 0.0194 -0.0001 0.0003 -0.0002 2 FE 1s -0.0003 0.0189 -0.0005 0.3482 0.0001 -0.0747 0.0306 -0.0002 0.0007 -0.0005 3 FE 1s -0.0004 -0.1397 -0.0005 0.6158 0.0012 0.1971 0.0984 0.0001 0.0009 -0.0004 4 FE 1s 0.0221 3.4610 -0.0032 -4.3407 -0.0198 -6.1614 1.4144 -0.0023 0.0011 0.0005 5 FE 1s 0.0004 -2.0465 -0.0014 3.3581 0.0071 1.9680 -0.9184 0.0003 -0.0025 0.0014 6 FE 1s -0.0047 0.0849 0.0013 -0.6092 0.0008 0.2884 0.2485 0.0003 0.0003 -0.0002 7 FE 2px -0.0099 0.0000 -0.0033 0.0000 -0.0277 0.0001 0.0000 0.0079 0.0008 0.0173 8 FE 2px -0.0724 0.0000 -0.0241 0.0002 -0.2030 0.0006 0.0002 0.0584 0.0058 0.1276 9 FE 2px -0.0256 0.0000 0.0103 0.0001 -0.1540 0.0004 0.0001 0.0537 0.0527 0.0818 10 FE 2px 0.5791 -0.0017 0.0396 -0.0013 2.4426 -0.0086 -0.0017 -0.8359 -1.1229 0.1150 11 FE 2px -2.0834 0.0028 -1.4582 -0.0034 0.0416 0.0030 -0.0004 0.0606 0.8255 -1.5194 12 FE 2pz 0.0001 0.0149 0.0000 0.0053 0.0001 0.0291 0.0021 0.0000 -0.0001 0.0001 13 FE 2pz 0.0011 0.1088 -0.0002 0.0385 0.0006 0.2139 0.0154 0.0000 -0.0006 0.0004 14 FE 2pz 0.0003 0.0047 -0.0001 0.0430 0.0005 0.1487 -0.0306 -0.0001 -0.0006 0.0003 15 FE 2pz -0.0165 -1.1669 0.0044 -1.0016 -0.0030 -0.4947 -0.8384 0.0007 0.0051 -0.0032 16 FE 2pz 0.0468 1.4740 -0.0051 0.4320 -0.0019 -0.5802 -0.0009 -0.0004 -0.0001 0.0002 17 FE 3d0 0.0020 -0.1022 0.0000 0.0494 -0.0001 -0.1070 0.1522 0.0004 0.0005 -0.0002 18 FE 3d0 0.0022 0.0100 -0.0001 -0.0809 -0.0003 -0.1162 0.2279 0.0003 0.0007 -0.0002 19 FE 3d0 -0.0245 -0.2678 0.0016 1.1407 -0.0004 1.2165 -4.3596 -0.0025 -0.0096 0.0013 20 FE 3d1+ -0.0396 -0.0001 -0.0165 -0.0004 -0.0701 0.0004 0.0001 -0.0635 0.0873 -0.0849 21 FE 3d1+ -0.0348 0.0000 -0.0263 -0.0003 0.0961 -0.0002 -0.0001 -0.1341 0.0605 -0.0721 22 FE 3d1+ 0.6473 0.0017 0.9364 0.0021 0.1042 -0.0015 -0.0016 2.0826 0.2979 1.4010 23 FE 3d2+ -0.0480 0.0004 -0.0379 0.0002 0.0388 0.0003 -0.0005 -0.1600 0.0347 0.0771 24 FE 3d2+ -0.0553 0.0000 -0.0680 0.0000 -0.0633 0.0003 0.0000 -0.1608 -0.0567 0.0492 25 FE 3d2+ 0.9037 0.0017 0.9852 0.0013 0.1992 -0.0007 -0.0007 3.2157 -0.4867 -2.0369 26 FE 4f0 -0.0007 -0.0019 0.0003 0.0036 0.0008 -0.0019 -0.0010 0.0001 0.0001 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0034 -0.0008 -0.0013 0.0000 0.0003 0.0009 0.0056 0.0020 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0026 -0.0038 -0.0054 29 FE 4f3+ 0.0005 0.0020 -0.0001 0.0007 -0.0006 -0.0061 0.0020 -0.0008 0.0003 0.0004 30 H1 1s -0.0089 0.0719 0.0397 -0.0615 0.0148 0.0794 -0.0402 -0.0094 0.1758 -0.0224 31 H1 1s -0.1670 0.2191 0.0714 -0.4576 0.2335 0.8715 -0.1880 0.1719 2.3456 -0.7425 32 H2 1s 0.0091 0.1433 -0.0396 -0.1230 -0.0145 0.1580 -0.0797 0.0094 -0.1760 0.0226 33 H2 1s 0.1731 0.4303 -0.0689 -0.9132 -0.2288 1.7328 -0.3686 -0.1703 -2.3440 0.7410 34 O1 1s 0.0439 0.0217 0.0320 -0.0725 0.0511 0.0725 0.0253 -0.0222 0.0361 -0.0769 35 O1 1s -0.0972 -0.0528 -0.1082 0.2749 -0.5600 -0.6324 -0.0726 0.0708 -0.3383 1.1290 36 O1 2px 0.0155 -0.0836 -0.0708 -0.0644 0.0256 0.0157 0.0241 -0.0599 -0.2230 0.0482 37 O1 2px 0.0512 -0.1830 -0.1669 -0.0098 0.1001 -0.0005 -0.0391 -0.2262 -0.7205 0.0136 38 O1 2px 0.7292 0.8490 0.7460 0.4192 -0.4039 -1.3223 -0.3186 -0.5661 -2.0526 2.1230 39 O23 1s -0.0424 0.0435 -0.0319 -0.1448 -0.0504 0.1447 0.0506 0.0221 -0.0366 0.0770 40 O23 1s 0.0948 -0.1051 0.1072 0.5485 0.5557 -1.2664 -0.1478 -0.0716 0.3416 -1.1317 41 O23 2px -0.1279 0.0835 -0.1542 0.0643 -0.0168 -0.0164 -0.0238 0.2100 -0.1020 0.0808 42 O23 2px -0.1967 0.1825 -0.3265 0.0097 0.0599 -0.0018 0.0396 0.5440 -0.2884 0.0576 43 O23 2px 2.4127 -0.8556 3.0015 -0.4103 -1.0933 1.3159 0.3232 1.3928 -1.7395 1.1459 44 O23 2py 0.0905 0.1442 0.0071 0.1114 0.0389 -0.0279 -0.0411 -0.1900 -0.1967 0.0080 45 O23 2py 0.1730 0.3156 -0.0047 0.0172 0.0806 -0.0023 0.0696 -0.5746 -0.6618 -0.0197 46 O23 2py -0.5534 -1.4834 -0.8633 -0.7229 0.1785 2.2790 0.5570 -1.4536 -1.3604 1.7887 47 N1 1s -0.0175 0.1047 -0.0271 0.0753 -0.0625 0.0354 0.0370 0.0084 -0.0065 -0.0731 48 N1 2px 0.3685 -0.0799 -0.1528 -0.1167 -0.1636 -0.0378 -0.0728 -0.1389 0.1068 0.0301 49 N1 2px 1.0231 -0.2361 -0.7914 -0.4100 -0.6327 -0.3376 -0.9913 -1.8681 0.6679 0.9938 50 N1 2py 0.0234 -0.1380 -0.0565 -0.2025 0.1175 -0.0671 -0.1261 0.0993 -0.0769 -0.0975 51 N1 2py 0.3159 -0.4053 0.1530 -0.7105 1.2348 -0.5938 -1.7191 1.3315 -0.3528 -0.0412 52 N1 2pz -0.0972 -0.0408 0.2300 -0.2175 -0.0287 -0.0035 0.2855 -0.0568 -0.1006 -0.1409 53 N1 2pz -0.2986 -0.2582 0.8708 -1.3484 0.4174 -0.6507 2.4062 -0.7457 -0.3207 0.0840 54 N2 1s 0.0182 0.0524 0.0267 0.0377 0.0627 0.0173 0.0184 -0.0084 0.0063 0.0731 55 N2 2px 0.2026 0.0789 -0.1259 0.1166 0.0207 0.0384 0.0727 0.0169 -0.0129 -0.0699 56 N2 2px 0.7860 0.2325 -0.2658 0.4093 0.7602 0.3376 0.9898 0.2204 0.0295 0.4621 57 N2 2pz 0.0882 -0.0209 -0.2292 -0.1091 0.0292 -0.0017 0.1424 0.0568 0.1008 0.1412 58 N2 2pz 0.2769 -0.1308 -0.8674 -0.6751 -0.4170 -0.3225 1.2021 0.7474 0.3276 -0.0847 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3433 0.6522 0.7816 0.8318 0.9134 1.1560 1.1947 1.2353 1.2768 1 FE 1s 0.1212 0.0432 0.0000 0.0031 -0.0003 0.0001 -0.0130 0.0001 0.0001 2 FE 1s 0.2346 0.1827 0.0000 0.0716 -0.0008 0.0000 -0.0313 0.0002 0.0006 3 FE 1s 0.4880 -0.2403 0.0001 -0.2654 0.0002 0.0005 -0.0555 -0.0002 -0.0010 4 FE 1s -3.5723 2.3347 -0.0027 -0.0280 0.0005 -0.0057 1.8824 0.0042 0.0041 5 FE 1s -0.2370 -0.4369 0.0006 -0.0082 0.0002 -0.0011 0.4519 -0.0009 -0.0051 6 FE 1s 0.3078 -0.2150 0.0002 -0.0023 -0.0001 0.0007 -0.2444 0.0001 0.0015 7 FE 2px 0.0000 0.0000 -0.0274 0.0000 -0.0132 -0.0120 0.0000 -0.0148 0.0037 8 FE 2px 0.0001 -0.0002 -0.2065 0.0002 -0.1002 -0.0919 0.0002 -0.1139 0.0287 9 FE 2px -0.0001 0.0001 0.1256 -0.0001 0.0477 0.0948 -0.0001 0.0866 -0.0094 10 FE 2px 0.0033 -0.0004 -0.0821 -0.0001 0.0959 -0.8549 0.0001 0.0258 0.3503 11 FE 2px -0.0025 0.0007 0.6322 -0.0002 0.6129 0.4822 -0.0017 0.2933 -0.7135 12 FE 2pz -0.0186 0.0384 0.0000 -0.0023 0.0000 0.0000 -0.0056 0.0000 0.0000 13 FE 2pz -0.1374 0.2879 -0.0004 -0.0174 0.0000 0.0001 -0.0436 0.0000 0.0000 14 FE 2pz -0.1869 -0.1356 0.0002 0.1223 0.0000 0.0000 0.0437 0.0000 0.0002 15 FE 2pz 2.6465 -0.0893 0.0004 -0.0860 -0.0003 0.0022 -0.9287 -0.0012 -0.0005 16 FE 2pz -0.3275 -0.4999 -0.0001 -0.7590 0.0006 -0.0003 0.1087 -0.0021 -0.0060 17 FE 3d0 0.0295 -0.2362 0.0009 0.8551 0.0001 -0.0007 0.1064 -0.0001 -0.0009 18 FE 3d0 0.1647 0.3675 -0.0017 -1.5554 0.0010 0.0004 -0.1252 0.0002 0.0015 19 FE 3d0 -1.8649 -0.6546 0.0020 2.0340 -0.0012 0.0007 -0.2338 -0.0036 -0.0051 20 FE 3d1+ -0.0006 0.0002 0.3240 -0.0005 -0.4653 -0.5401 -0.0025 0.0402 -0.2028 21 FE 3d1+ -0.0001 -0.0007 -0.9861 0.0013 0.8318 1.2839 0.0051 -0.0755 0.4164 22 FE 3d1+ -0.0004 0.0010 1.0552 -0.0014 -0.7681 -0.1998 -0.0020 0.4901 -0.2154 23 FE 3d2+ 0.0002 0.0004 0.0496 -0.0014 -0.6364 0.4911 0.0022 0.1129 0.1696 24 FE 3d2+ 0.0002 0.0002 0.1661 0.0002 1.4392 -1.1412 -0.0053 -0.2534 -0.4110 25 FE 3d2+ -0.0022 -0.0006 -0.6051 -0.0004 -2.0347 0.6579 0.0035 0.7463 0.2354 26 FE 4f0 0.0067 -0.0047 0.0005 0.0111 0.0002 0.0005 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0003 0.0000 0.0040 -0.0001 -0.0030 0.0030 -0.0002 0.0000 -0.0068 28 FE 4f2+ 0.0003 0.0000 -0.0007 -0.0001 -0.0034 -0.0075 0.0001 -0.0059 0.0018 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0278 0.0842 0.1703 -0.0889 0.0352 -0.4707 0.7698 0.0854 0.7267 31 H1 1s 1.4238 -0.3434 -0.1316 0.1201 0.2167 1.2465 -1.3835 -0.0726 -1.5125 32 H2 1s 0.0565 0.1680 -0.1706 -0.1772 -0.0348 0.4641 1.5342 -0.0824 -0.7334 33 H2 1s 2.8646 -0.6881 0.1333 0.2396 -0.2180 -1.2345 -2.7516 0.0666 1.5170 34 O1 1s -0.0312 -0.0128 0.0171 0.0121 -0.0008 -0.1760 0.0195 -0.0145 0.0247 35 O1 1s -0.0368 -0.0380 0.2498 -0.1186 0.0801 -0.0776 0.2215 -0.0101 0.3281 36 O1 2px -0.2458 0.0924 0.0806 -0.0405 -0.0654 0.0008 -0.2589 0.0573 -0.3718 37 O1 2px -0.7184 0.0380 0.1111 0.1004 0.0160 -0.5161 0.2328 -0.1388 0.2644 38 O1 2px -1.4285 0.2740 -0.0119 0.1305 -0.0575 -1.1080 0.7961 -0.1164 1.0577 39 O23 1s -0.0618 -0.0257 -0.0171 0.0243 0.0008 0.1757 0.0404 0.0146 -0.0241 40 O23 1s -0.0787 -0.0764 -0.2498 -0.2373 -0.0796 0.0749 0.4389 0.0107 -0.3305 41 O23 2px 0.2463 -0.0923 -0.2233 0.0404 0.2206 -0.0228 0.2553 0.0439 -0.1535 42 O23 2px 0.7215 -0.0382 0.3380 -0.1009 -0.1984 -0.1601 -0.2307 0.0291 0.0856 43 O23 2px 1.4367 -0.2750 -0.6438 -0.1308 -1.4771 -0.5292 -0.7900 0.0115 0.8946 44 O23 2py 0.4264 -0.1594 0.2223 0.0693 -0.2025 0.0115 0.4428 0.0420 -0.3413 45 O23 2py 1.2502 -0.0666 -0.0663 -0.1737 0.1329 -0.5017 -0.4001 -0.1780 0.2510 46 O23 2py 2.4883 -0.4750 0.3589 -0.2261 0.7861 -0.9658 -1.3740 -0.1435 0.7109 47 N1 1s -0.0279 0.1296 -0.1243 0.0434 -0.0484 -0.0190 -0.0025 -0.0128 0.0124 48 N1 2px -0.0924 -0.5735 0.0399 -0.1483 0.2395 0.0291 -0.0376 1.2816 -0.8108 49 N1 2px 0.0375 0.5025 -0.7947 0.3850 0.2598 0.0367 -0.1163 -1.2238 0.7241 50 N1 2py -0.1599 -0.9927 0.7038 -0.2578 0.1451 0.3731 -0.0593 -1.0383 0.0628 51 N1 2py 0.0643 0.8709 -0.7623 0.6655 -0.7148 -0.0864 -0.2036 0.8599 0.2440 52 N1 2pz -0.0801 -0.5053 0.4031 -0.2481 0.2069 0.2578 0.2237 0.5601 0.4847 53 N1 2pz 0.8015 1.4688 -0.8166 -0.0496 -0.1649 -0.1435 -0.0030 -0.5152 -0.1327 54 N2 1s -0.0139 0.0650 0.1241 0.0216 0.0484 0.0189 -0.0013 0.0129 -0.0121 55 N2 2px 0.0922 0.5743 0.6282 0.1484 0.2454 0.3369 0.0366 -0.2607 -0.3575 56 N2 2px -0.0365 -0.5045 -1.0571 -0.3833 -0.4880 -0.0573 0.1187 0.1356 0.5774 57 N2 2pz -0.0401 -0.2532 -0.4027 -0.1240 -0.2069 -0.2586 0.1108 -0.5641 -0.4973 58 N2 2pz 0.3993 0.7354 0.8146 -0.0258 0.1647 0.1435 -0.0028 0.5219 0.1491 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1143 -1.5342 -0.9066 -0.7959 -0.7474 -0.7159 -1.0404 -0.9844 -0.1547 -0.0705 1 FE 2py -0.1580 -0.0090 0.0130 -0.0115 -0.0047 0.0000 -0.0006 0.0025 0.0055 -0.0047 2 FE 2py -1.0480 -0.0633 0.0931 -0.0822 -0.0334 0.0000 -0.0044 0.0187 0.0402 -0.0346 3 FE 2py -0.5505 -0.0195 0.0317 -0.0650 -0.0498 0.0005 -0.0051 -0.0118 -0.0188 -0.0268 4 FE 2py -0.0050 0.0472 -0.0755 0.1090 0.0618 -0.0009 0.0188 0.0041 0.5453 1.0347 5 FE 2py -0.0002 -0.0026 -0.0070 0.2203 0.2150 -0.0028 0.0173 0.0687 -1.8995 -1.4311 6 FE 3d2- -0.0012 -0.0201 0.0426 0.0884 -0.0335 0.0010 -1.2109 -0.3809 -0.0224 0.0557 7 FE 3d2- -0.0005 -0.0175 0.0181 0.0847 -0.0103 0.0007 -0.3227 -0.0959 -0.0159 -0.0379 8 FE 3d2- 0.0012 -0.0076 0.0443 0.1731 0.1466 -0.0019 0.0388 0.1079 0.0884 0.9303 9 FE 3d1- -0.0013 -0.0316 0.1218 0.0499 0.0802 -0.0013 0.3619 -1.2225 0.0088 0.0393 10 FE 3d1- -0.0006 -0.0306 0.0646 0.0661 0.0918 -0.0013 0.0984 -0.3110 -0.0335 -0.0466 11 FE 3d1- -0.0016 0.0009 0.0281 0.1428 0.1469 -0.0020 0.0093 0.0937 0.2563 -0.1893 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0003 -0.0035 0.0000 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0014 0.0037 -0.0001 -0.0009 -0.0009 0.0000 -0.0009 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0002 -0.0004 -0.0002 0.0012 15 H2 1s -0.0002 -0.1729 -0.3295 -0.0202 0.0717 -0.0013 -0.0026 -0.0578 0.0070 -0.0658 16 H2 1s -0.0013 -0.0214 -0.1375 -0.1602 -0.0919 0.0007 -0.0200 -0.0953 0.1303 0.6405 17 O1 2py -0.0007 0.0037 -0.0708 0.2853 -0.3778 -0.3474 0.0717 -0.0233 0.0511 0.0721 18 O1 2py -0.0016 0.0011 -0.0544 0.2245 -0.3263 -0.2932 0.0703 -0.0277 0.0081 0.0857 19 O1 2py -0.0002 0.0008 -0.0106 -0.0953 -0.1876 -0.0826 -0.0069 -0.0580 0.3544 -0.3691 20 O23 1s -0.0066 0.6250 -0.0966 -0.0504 0.0171 -0.0008 -0.0270 -0.0985 0.0662 -0.0864 21 O23 1s 0.0102 -0.7349 0.1716 -0.0146 -0.1761 0.0029 0.0535 0.1478 -0.3566 0.0726 22 O23 2px 0.0038 0.0250 0.4044 -0.2101 0.2446 -0.6256 -0.0530 0.0861 0.0093 -0.1542 23 O23 2px 0.0031 0.0037 0.3336 -0.1919 0.1892 -0.5276 -0.0496 0.0970 0.0973 -0.1345 24 O23 2px 0.0001 0.0108 0.0628 -0.0074 0.0679 -0.1501 0.0046 0.0476 0.0663 1.9366 25 O23 2py 0.0053 0.0505 0.5611 0.1925 -0.2888 0.3640 0.0514 0.1026 0.1180 -0.1235 26 O23 2py 0.0018 0.0088 0.4703 0.1044 -0.2879 0.3071 0.0543 0.1127 0.1845 -0.0618 27 O23 2py -0.0001 0.0198 0.0891 -0.2071 -0.2474 0.0893 -0.0059 -0.0334 0.8253 2.6195 28 N1 1s -0.0028 -0.0014 0.0100 0.1479 0.1266 -0.0016 0.0042 0.0319 0.0368 -0.0064 29 N1 2px 0.0019 0.0003 -0.0234 -0.3769 -0.3224 -0.0007 -0.0237 -0.0939 0.0417 -0.0932 30 N1 2px 0.0014 0.0041 -0.0306 -0.3963 -0.3232 0.0066 -0.0291 -0.1443 0.1750 -0.4748 31 N1 2py 0.0031 0.0018 -0.0411 -0.6460 -0.5463 0.0095 -0.0287 -0.1646 -0.0613 0.0847 32 N1 2py 0.0047 -0.0095 -0.0351 -0.7962 -0.6691 0.0066 -0.0593 -0.2726 0.1867 0.3996 33 N1 2pz 0.0027 0.0005 -0.0307 -0.5441 -0.4465 0.0054 -0.0213 -0.1370 0.0200 0.1672 34 N1 2pz 0.0032 -0.0010 -0.0376 -0.5747 -0.5158 0.0066 -0.0455 -0.2081 0.1505 0.5167 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0028 0.0062 -0.0010 -0.0670 0.1235 36 N2 2py 0.0013 -0.0083 0.0090 -0.0553 -0.0550 0.0023 -0.0045 -0.0114 -0.0587 0.6122 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0408 -0.0089 -0.0016 0.0535 0.0730 0.1262 0.2112 0.2192 0.2879 0.7807 1 FE 2py -0.0018 -0.0099 0.0002 -0.0032 0.0000 0.0276 0.0078 -0.0011 0.0173 0.0271 2 FE 2py -0.0132 -0.0720 0.0012 -0.0237 0.0000 0.2025 0.0576 -0.0079 0.1279 0.2041 3 FE 2py -0.0146 -0.0252 0.0004 0.0105 0.0001 0.1538 0.0508 -0.0546 0.0825 -0.1243 4 FE 2py -0.1314 0.5792 -0.0087 0.0374 -0.0010 -2.4468 -0.7810 1.1555 0.1052 0.0786 5 FE 2py 0.7402 -2.0984 0.0269 -1.4533 -0.0053 -0.0319 0.0288 -0.8293 -1.5196 -0.6204 6 FE 3d2- 0.0422 0.0426 -0.0007 0.0344 0.0001 0.0364 0.1496 0.0255 -0.0713 0.0542 7 FE 3d2- 0.0491 0.0519 -0.0008 0.0654 0.0002 -0.0648 0.1482 -0.0663 -0.0451 0.1482 8 FE 3d2- -0.4135 -0.9063 0.0131 -0.9844 -0.0042 0.1969 -3.2293 -0.3217 2.0297 -0.5758 9 FE 3d1- -0.0822 -0.0352 0.0006 -0.0150 0.0000 0.0661 -0.0620 -0.0777 -0.0780 -0.3200 10 FE 3d1- -0.0246 -0.0321 0.0004 -0.0253 -0.0001 -0.0994 -0.1314 -0.0487 -0.0667 1.0084 11 FE 3d1- 0.1105 0.6514 -0.0088 0.9358 0.0041 -0.1045 2.0567 -0.4005 1.4030 -1.0728 12 FE 4f3- -0.0006 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0023 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0015 0.0000 0.0019 -0.0001 -0.0063 0.0017 -0.0040 15 H2 1s 0.0797 0.0149 -0.0003 -0.0683 -0.0003 0.0242 0.0310 0.3039 0.0392 0.2947 16 H2 1s -0.4205 0.3000 -0.0037 -0.1179 -0.0010 0.3872 -0.1028 4.0765 1.2775 -0.2417 17 O1 2py 0.0479 -0.0911 -0.0659 -0.0785 0.0666 0.0197 0.1618 -0.0126 0.0388 0.1788 18 O1 2py 0.0727 -0.1504 -0.1423 -0.1611 0.2038 -0.0064 0.4362 -0.0673 0.0357 -0.1892 19 O1 2py -0.1616 1.3854 0.6415 1.7516 -1.3051 0.5952 1.1314 0.4205 0.0600 0.4104 20 O23 1s 0.0578 -0.0756 0.0010 -0.0550 -0.0001 0.0870 0.0410 0.0623 0.1343 0.0314 21 O23 1s -0.0506 0.1668 -0.0029 0.1853 0.0005 -0.9621 -0.1477 -0.5898 -1.9602 0.4308 22 O23 2px 0.0482 0.0881 -0.1170 0.0059 0.1157 -0.0389 -0.1824 0.2048 0.0061 -0.2262 23 O23 2px 0.0632 0.1677 -0.2520 -0.0069 0.3541 -0.0816 -0.5435 0.6893 -0.0233 0.0635 24 O23 2px -1.0343 -0.5292 1.1499 -0.8544 -2.2770 -0.1814 -1.3849 1.4380 1.7834 -0.3490 25 O23 2py 0.1792 -0.0235 0.0671 -0.1453 -0.0676 -0.0282 0.0069 0.3297 0.0882 -0.0355 26 O23 2py 0.2548 0.0013 0.1439 -0.3299 -0.2062 -0.1544 -0.0682 1.0593 0.0312 -0.2670 27 O23 2py -2.1121 1.8008 -0.6812 1.9947 1.3200 0.8769 -0.1388 3.3335 3.2089 0.2145 28 N1 1s -0.0214 -0.0312 0.0005 -0.0463 -0.0001 0.1090 0.0156 0.0103 -0.1266 0.2136 29 N1 2px -0.2466 0.0301 0.3524 -0.0578 0.3097 -0.1192 0.1036 0.0723 -0.0970 -0.6981 30 N1 2px -0.6136 0.3403 1.0198 0.1468 1.2913 -1.2423 1.3472 0.2849 -0.0390 0.7507 31 N1 2py -0.0184 0.3907 -0.2093 -0.2193 -0.1799 0.0256 -0.0251 -0.0159 -0.0811 -0.8417 32 N1 2py -0.0749 1.3799 -0.6111 -0.6205 -0.7477 -0.8055 -0.3448 -0.2426 0.9501 1.6681 33 N1 2pz 0.2087 -0.1584 0.0020 0.3977 0.0012 0.0487 -0.0905 0.1791 -0.2432 -0.6894 34 N1 2pz 0.5879 -0.4945 0.0066 1.5042 0.0046 -0.7277 -1.2676 0.6248 0.1444 1.4094 35 N2 2py 0.2053 0.1777 0.2014 -0.0619 0.1786 0.1157 -0.1023 -0.0705 0.0434 0.1839 36 N2 2py 0.4966 0.4192 0.5860 -0.4467 0.7424 0.6718 -1.3390 -0.3675 0.5085 0.1835 Orbital 21 22 23 24 25 26 Energy 0.9081 1.1524 1.2350 1.2652 1.2768 1.2931 1 FE 2py 0.0137 -0.0122 -0.0148 0.0000 0.0035 0.0001 2 FE 2py 0.1035 -0.0934 -0.1137 0.0002 0.0271 0.0005 3 FE 2py -0.0497 0.0963 0.0862 -0.0009 -0.0082 0.0000 4 FE 2py -0.0937 -0.8535 0.0282 0.0034 0.3573 0.0015 5 FE 2py -0.6249 0.4749 0.2959 -0.0030 -0.7186 -0.0057 6 FE 3d2- -0.6146 -0.4801 -0.1080 -0.0010 -0.1612 -0.0007 7 FE 3d2- 1.4497 1.1533 0.2499 0.0023 0.4041 0.0022 8 FE 3d2- -2.0562 -0.6735 -0.7438 0.0080 -0.2415 -0.0056 9 FE 3d1- 0.4429 -0.5258 0.0393 0.0022 -0.1917 -0.0033 10 FE 3d1- -0.8236 1.2947 -0.0781 -0.0067 0.4078 0.0082 11 FE 3d1- 0.7608 -0.2016 0.4894 -0.0033 -0.2114 -0.0030 12 FE 4f3- 0.0000 -0.0005 0.0002 -0.0188 0.0003 0.0012 13 FE 4f2- -0.0035 0.0077 0.0059 0.0004 -0.0016 0.0003 14 FE 4f1- 0.0024 0.0026 -0.0001 0.0000 -0.0066 0.0000 15 H2 1s 0.0656 0.7871 -0.1449 0.0037 -1.2814 -0.0140 16 H2 1s 0.3787 -2.1039 0.1237 -0.0019 2.6585 0.0281 17 O1 2py -0.1663 -0.0159 0.0122 0.5638 0.0238 -0.1850 18 O1 2py 0.1315 0.0668 0.0620 -0.7562 -0.0318 0.2298 19 O1 2py 0.9780 0.0217 0.0494 0.5927 0.2477 0.0743 20 O23 1s -0.0013 0.3054 0.0245 -0.0019 -0.0450 0.0005 21 O23 1s 0.1441 0.1209 0.0190 0.0010 -0.5726 -0.0055 22 O23 2px 0.1990 0.0076 0.0423 0.9570 -0.3353 -0.3130 23 O23 2px -0.1262 -0.5049 -0.1765 -1.2749 0.2458 0.3832 24 O23 2px -0.7967 -0.9619 -0.1378 1.0194 0.7189 0.1326 25 O23 2py 0.0138 -0.0188 0.0910 -0.5519 -0.5503 0.1727 26 O23 2py 0.0424 -0.7405 -0.1724 0.7415 0.3844 -0.2177 27 O23 2py 0.5778 -1.6230 -0.1543 -0.5862 1.7352 -0.0555 28 N1 1s 0.0871 -0.0336 -0.0225 -0.0003 0.0214 0.0005 29 N1 2px -0.1579 0.3767 -1.0324 0.4392 0.0418 1.3355 30 N1 2px 0.7296 -0.0799 0.8534 -0.4566 0.2620 -1.0558 31 N1 2py -0.4195 0.4647 0.0842 -0.2463 -0.7374 -0.7721 32 N1 2py 0.5861 -0.0590 -0.2341 0.2532 1.0033 0.6187 33 N1 2pz -0.3675 0.4570 0.9667 -0.0055 0.8495 -0.0016 34 N1 2pz 0.3032 -0.2471 -0.8940 0.0076 -0.2443 0.0041 35 N2 2py -0.0733 -0.0940 0.9489 0.2482 -0.4211 0.7628 36 N2 2py -0.3386 0.0399 -0.8672 -0.2542 0.2873 -0.6088 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6822 -3.1111 -3.1140 -0.8758 -0.7866 -0.7777 -0.7523 -0.9696 -1.0409 -1.0180 1 FE 1s -0.6132 -0.0013 0.0001 -0.0966 0.0001 -0.0002 -0.0175 -0.0004 0.0003 0.0076 2 FE 1s -1.0876 -0.0005 0.0001 -0.2034 0.0002 -0.0003 -0.0387 -0.0010 0.0007 0.0131 3 FE 1s -0.7207 -0.0085 -0.0001 -0.1920 0.0001 -0.0004 -0.0386 -0.0004 0.0002 0.0341 4 FE 1s -0.0270 0.0216 0.0005 0.1410 0.0040 0.0022 0.5333 0.0048 -0.0009 -0.1804 5 FE 1s 0.0265 0.0208 0.0010 0.2214 -0.0104 -0.0019 -1.2023 -0.0043 0.0006 0.0926 6 FE 1s 0.0003 0.0053 0.0001 -0.0996 0.0008 -0.0001 0.0762 0.0001 0.0000 -0.0092 7 FE 2px 0.0000 -0.0004 -0.1580 -0.0001 -0.0182 -0.0077 0.0001 0.0028 -0.0005 0.0000 8 FE 2px -0.0001 -0.0029 -1.0480 -0.0004 -0.1302 -0.0549 0.0010 0.0202 -0.0033 0.0002 9 FE 2px 0.0000 -0.0016 -0.5518 -0.0001 -0.0513 -0.0565 0.0004 -0.0092 -0.0034 -0.0001 10 FE 2px 0.0000 0.0004 -0.0008 0.0009 0.1995 -0.0686 -0.0008 -0.1006 0.0033 -0.0007 11 FE 2px 0.0000 0.0000 0.0013 -0.0002 0.1047 0.4229 -0.0015 0.1109 0.0100 0.0006 12 FE 2pz -0.0001 0.1579 -0.0005 -0.0047 0.0001 0.0000 0.0144 0.0000 0.0000 0.0006 13 FE 2pz -0.0007 1.0474 -0.0030 -0.0336 0.0010 0.0001 0.1028 0.0000 -0.0001 0.0039 14 FE 2pz -0.0010 0.5548 -0.0015 -0.0650 0.0011 0.0001 0.0965 0.0002 0.0000 -0.0070 15 FE 2pz 0.0052 -0.0203 -0.0007 0.3728 -0.0069 -0.0005 -0.6510 -0.0024 0.0002 0.1608 16 FE 2pz -0.0058 -0.0101 -0.0003 0.2309 -0.0008 0.0006 -0.0263 0.0005 -0.0002 0.0087 17 FE 3d0 -0.0015 0.0003 0.0000 -0.0392 -0.0002 -0.0012 -0.1028 0.0101 0.0010 -1.2638 18 FE 3d0 -0.0016 0.0058 0.0001 -0.0291 0.0000 -0.0005 -0.0294 0.0030 0.0008 -0.3890 19 FE 3d0 -0.0041 0.0129 0.0002 -0.3180 0.0048 0.0002 0.5021 0.0013 0.0001 -0.0770 20 FE 3d1+ -0.0001 0.0000 -0.0023 -0.0007 -0.0901 0.1340 0.0002 -0.9812 -0.7909 -0.0088 21 FE 3d1+ 0.0000 -0.0001 -0.0022 -0.0003 -0.0381 0.1325 0.0000 -0.2665 -0.2402 -0.0022 22 FE 3d1+ 0.0000 -0.0002 -0.0026 -0.0011 0.0225 0.4333 -0.0011 0.2150 0.0254 0.0017 23 FE 3d2+ 0.0000 0.0000 0.0009 0.0002 0.1173 -0.1072 -0.0017 0.7966 -0.9688 0.0053 24 FE 3d2+ -0.0007 0.0001 0.0002 -0.0010 0.0548 -0.0981 -0.0008 0.2056 -0.2826 0.0021 25 FE 3d2+ 0.0002 0.0001 0.0022 -0.0003 0.0625 0.0244 -0.0005 -0.0265 0.0143 0.0001 26 FE 4f0 0.0002 0.0004 0.0000 0.0013 0.0002 0.0012 0.0036 0.0002 0.0001 -0.0008 27 FE 4f1+ 0.0000 0.0000 -0.0010 -0.0005 -0.0009 0.0005 0.0004 0.0002 -0.0002 0.0000 28 FE 4f2+ 0.0000 0.0003 0.0004 0.0007 -0.0030 -0.0004 -0.0005 0.0008 -0.0004 0.0001 29 FE 4f3+ 0.0001 -0.0004 -0.0004 0.0012 0.0001 0.0000 0.0033 0.0000 0.0000 -0.0007 30 O1 2pz -0.0007 -0.0023 -0.0039 0.1745 0.4507 -0.1085 0.2672 -0.1149 0.0261 -0.0523 31 O1 2pz 0.0001 -0.0021 -0.0039 0.1427 0.3775 -0.0522 0.2175 -0.1114 0.0252 -0.0455 32 O1 2pz -0.0017 0.0023 -0.0008 -0.1765 0.0165 -0.2090 0.3544 -0.0800 -0.0093 -0.0424 33 O23 2pz -0.0016 -0.0045 0.0039 0.3450 -0.4450 0.1097 0.5454 0.1162 -0.0267 -0.1026 34 O23 2pz 0.0000 -0.0038 0.0036 0.2819 -0.3732 0.0530 0.4450 0.1121 -0.0257 -0.0889 35 O23 2pz -0.0034 0.0047 0.0007 -0.3547 -0.0059 0.2092 0.7078 0.0820 0.0093 -0.0830 36 N1 1s -0.0021 0.0027 -0.0015 0.1149 0.0211 0.1116 -0.1009 0.0228 0.0016 0.0082 37 N1 2px -0.0001 -0.0019 0.0008 -0.2798 -0.0415 -0.2706 0.2502 -0.0668 -0.0146 -0.0173 38 N1 2px 0.0005 -0.0012 0.0019 -0.2688 -0.1402 -0.5027 0.2721 -0.1630 -0.0127 -0.0272 39 N1 2py -0.0002 -0.0033 0.0018 -0.4844 -0.1016 -0.4812 0.4333 -0.1119 0.0001 -0.0300 40 N1 2py 0.0009 -0.0022 0.0024 -0.4657 -0.0679 -0.4484 0.4687 -0.1460 -0.0106 -0.0460 41 N1 2pz -0.0002 -0.0025 0.0014 -0.3937 -0.0821 -0.3951 0.3365 -0.0916 -0.0108 -0.0371 42 N1 2pz 0.0017 -0.0053 0.0019 -0.4243 -0.0835 -0.4779 0.4252 -0.1609 -0.0135 -0.0295 43 N2 1s -0.0010 0.0013 0.0015 0.0575 -0.0228 -0.1115 -0.0500 -0.0230 -0.0016 0.0039 44 N2 2px 0.0002 0.0019 0.0020 0.2802 -0.1173 -0.5517 -0.2477 -0.1310 -0.0072 0.0164 45 N2 2px -0.0003 0.0013 0.0031 0.2698 -0.1378 -0.6403 -0.2682 -0.2094 -0.0155 0.0250 46 N2 2pz -0.0002 -0.0012 -0.0015 -0.1971 0.0878 0.3947 0.1664 0.0921 0.0109 -0.0179 47 N2 2pz 0.0008 -0.0028 -0.0020 -0.2130 0.0906 0.4778 0.2105 0.1617 0.0134 -0.0133 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1790 -0.1374 -0.1041 -0.0339 -0.0264 -0.0007 -0.0008 0.0707 0.0837 0.1359 1 FE 1s -0.0146 0.0000 -0.0095 0.0000 -0.0047 0.0255 0.0158 0.1690 0.0002 -0.0001 2 FE 1s -0.0293 0.0000 -0.0166 0.0002 0.0042 0.0569 0.0353 0.3236 0.0004 -0.0002 3 FE 1s -0.0469 0.0000 -0.0423 -0.0007 -0.0683 0.0668 0.0412 0.6327 0.0009 -0.0003 4 FE 1s 0.4164 -0.0001 0.5149 0.0108 0.9507 0.5568 0.3504 -4.5063 -0.0065 0.0014 5 FE 1s -6.6568 -0.0009 -7.8420 0.0673 5.6100 -11.4178 -7.0830 0.9345 0.0153 -0.0458 6 FE 1s 0.9372 0.0014 -8.2507 0.0390 3.2671 -3.8662 -2.3992 0.2379 0.0009 -0.0023 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0015 0.0024 0.0000 -0.0140 -0.0222 8 FE 2px 0.0000 -0.0183 0.0000 -0.0075 0.0000 -0.0110 0.0177 0.0002 -0.1029 -0.1631 9 FE 2px 0.0000 -0.0127 0.0000 -0.0323 0.0004 0.0157 -0.0252 0.0001 -0.0979 -0.1007 10 FE 2px 0.0000 0.1924 0.0001 0.6269 -0.0076 -0.3373 0.5431 -0.0038 2.3731 1.6645 11 FE 2px 0.0005 4.1460 0.0014 2.3626 -0.0284 -1.0719 1.7233 0.0001 0.8689 -2.5106 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0002 0.0087 0.0054 0.0121 0.0000 0.0000 13 FE 2pz -0.0356 0.0000 -0.0221 0.0001 -0.0016 0.0638 0.0397 0.0886 0.0001 -0.0001 14 FE 2pz 0.0224 0.0000 0.0171 -0.0001 -0.0118 -0.0697 -0.0432 0.0334 0.0001 0.0000 15 FE 2pz -0.3289 0.0003 -0.2403 -0.0007 0.0245 1.2067 0.7480 -1.4434 -0.0033 0.0027 16 FE 2pz 3.2922 -0.0005 5.1364 -0.0364 -3.0610 6.8109 4.2282 -0.3283 -0.0045 0.0109 17 FE 3d0 -0.0343 0.0001 -0.0387 -0.0011 -0.0791 0.0567 0.0350 -0.0229 0.0000 0.0000 18 FE 3d0 0.0031 0.0000 -0.0064 -0.0005 -0.0427 -0.0137 -0.0085 -0.0181 0.0000 -0.0001 19 FE 3d0 0.5504 -0.0001 0.4671 -0.0045 -0.4092 -1.9210 -1.1924 0.9464 0.0016 0.0017 20 FE 3d1+ 0.0000 -0.0509 0.0000 0.0541 -0.0006 -0.0036 0.0056 -0.0003 -0.0080 -0.0861 21 FE 3d1+ 0.0000 -0.0046 0.0000 0.0450 -0.0005 -0.0005 0.0007 -0.0002 -0.0009 0.0466 22 FE 3d1+ -0.0004 -0.6885 -0.0003 -0.5083 0.0068 0.1156 -0.1848 0.0013 0.0752 0.0732 23 FE 3d2+ 0.0000 0.0082 0.0001 0.0905 -0.0009 0.0092 -0.0149 0.0005 -0.0028 0.0609 24 FE 3d2+ 0.0000 -0.0192 0.0000 0.0321 -0.0003 0.0050 -0.0080 0.0001 -0.0029 0.0098 25 FE 3d2+ 0.0001 0.4681 0.0002 0.2346 -0.0030 -0.1907 0.3060 0.0002 0.3076 -1.0673 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0029 -0.0009 0.0000 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0019 0.0022 -0.0005 -0.0002 -0.0007 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0007 0.0012 -0.0017 -0.0003 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0003 -0.0002 0.0017 0.0007 -0.0001 30 O1 2pz -0.0285 -0.0589 -0.0013 0.0464 0.0776 0.0019 0.1077 0.0729 0.0533 -0.1212 31 O1 2pz -0.0430 -0.0734 -0.0079 0.0496 0.1251 0.0410 0.1724 0.0666 0.1427 -0.2837 32 O1 2pz 0.4358 -0.5555 0.3793 -0.7524 -0.7721 -0.2737 -1.3817 0.9063 -2.4567 1.1145 33 O23 2pz -0.0567 0.0586 -0.0025 -0.0437 0.1567 0.1465 -0.0146 0.1460 -0.0531 0.1203 34 O23 2pz -0.0858 0.0732 -0.0158 -0.0455 0.2518 0.2790 0.0275 0.1336 -0.1427 0.2825 35 O23 2pz 0.8714 0.5563 0.7592 0.7254 -1.5690 -2.1735 -0.1449 1.8062 2.4584 -1.0995 36 N1 1s -0.0497 -0.0114 -0.0333 0.0059 0.0280 0.0881 0.0693 0.0996 -0.0206 -0.0925 37 N1 2px 0.0052 0.1107 0.0079 -0.3633 -0.0872 0.0909 -0.2912 -0.1398 0.3173 -0.0751 38 N1 2px 0.0000 0.0169 0.0046 -1.0745 -0.3150 0.2800 -0.9062 -0.6502 1.5246 -0.0343 39 N1 2py 0.0090 -0.0921 0.0137 0.2470 -0.1621 -0.0595 -0.1558 -0.2413 -0.1060 0.0349 40 N1 2py 0.0000 -0.2801 0.0081 0.8040 -0.5798 -0.2216 -0.4355 -1.1219 -0.1997 0.6072 41 N1 2pz 0.1201 -0.0139 0.1818 -0.1629 0.3170 -0.3682 -0.0005 -0.0787 -0.0755 0.0987 42 N1 2pz 0.0109 -0.0960 0.1713 -0.4344 0.9104 -0.9886 0.1376 -0.5774 -0.1908 1.0933 43 N2 1s -0.0249 0.0115 -0.0167 -0.0055 0.0141 0.0539 0.0189 0.0497 0.0206 0.0926 44 N2 2px -0.0052 -0.0245 -0.0079 0.0350 0.0920 0.1892 -0.1590 0.1390 0.0672 -0.0076 45 N2 2px 0.0001 -0.2342 -0.0045 0.1699 0.3287 0.5626 -0.4475 0.6465 0.5912 0.5080 46 N2 2pz 0.0602 0.0137 0.0912 0.1685 0.1564 -0.0309 -0.2470 -0.0393 0.0751 -0.0980 47 N2 2pz 0.0057 0.0959 0.0863 0.4498 0.4499 0.0112 -0.7444 -0.2882 0.1885 -1.0896 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1699 0.2101 0.2654 0.3381 0.3411 0.7413 0.7874 0.9729 1.2108 1.2180 1 FE 1s -0.0474 0.0473 -0.0002 0.1510 0.0008 -0.0001 0.0103 -0.0002 -0.0015 0.1218 2 FE 1s -0.1084 0.0580 -0.0003 0.2950 0.0015 0.0001 -0.0776 -0.0006 -0.0041 0.3255 3 FE 1s -0.1057 0.3293 -0.0004 0.5969 0.0030 -0.0014 0.4878 0.0001 -0.0029 0.2331 4 FE 1s -0.5632 -3.9404 0.0032 -3.6068 -0.0171 0.0100 -3.6832 -0.0007 0.0281 -2.2793 5 FE 1s -27.0385 29.6777 0.0100 -6.1367 -0.0289 -0.0272 9.9075 -0.0011 0.0626 -5.0294 6 FE 1s -2.2092 1.3952 0.0011 -1.0541 -0.0047 0.0007 -0.2680 0.0002 -0.0032 0.3768 7 FE 2px 0.0000 0.0000 -0.0094 0.0001 -0.0333 -0.0262 -0.0001 0.0060 -0.0046 -0.0001 8 FE 2px 0.0001 -0.0001 -0.0690 0.0010 -0.2463 -0.1971 -0.0006 0.0456 -0.0347 -0.0006 9 FE 2px 0.0001 -0.0001 -0.0827 0.0009 -0.2178 0.1123 0.0003 -0.0078 0.0791 0.0012 10 FE 2px 0.0000 0.0015 1.6479 -0.0190 4.5173 -0.8364 -0.0024 -0.4761 -0.4625 -0.0075 11 FE 2px 0.0052 -0.0004 0.8854 -0.0090 1.8424 1.2175 0.0031 0.0765 0.3815 0.0040 12 FE 2pz -0.0110 0.0123 0.0000 -0.0240 -0.0001 0.0001 -0.0397 0.0000 0.0000 -0.0060 13 FE 2pz -0.0804 0.0903 0.0001 -0.1770 -0.0009 0.0007 -0.2989 0.0000 0.0003 -0.0454 14 FE 2pz -0.1571 0.0352 0.0002 -0.2937 -0.0014 -0.0002 0.0853 -0.0001 0.0025 -0.1738 15 FE 2pz 4.7857 0.7067 -0.0055 6.8762 0.0315 -0.0049 1.9403 0.0014 -0.0475 3.8040 16 FE 2pz 7.3392 -6.7103 -0.0028 2.0966 0.0099 0.0015 -0.5314 -0.0001 -0.0088 0.5599 17 FE 3d0 0.0235 0.1120 0.0003 -0.2023 -0.0009 0.0004 -0.1443 0.0006 -0.0084 0.6855 18 FE 3d0 -0.0172 0.1534 0.0001 -0.0250 -0.0003 -0.0007 0.2955 -0.0004 0.0238 -1.9470 19 FE 3d0 -2.5129 -8.2147 0.0036 -2.1633 -0.0086 0.0109 -3.9774 0.0002 -0.0063 0.3388 20 FE 3d1+ 0.0001 -0.0001 -0.1209 -0.0003 0.0075 0.2369 0.0007 -0.3483 -0.7399 -0.0085 21 FE 3d1+ 0.0000 -0.0001 -0.0772 -0.0004 0.0949 -0.7963 -0.0023 0.7708 1.6849 0.0194 22 FE 3d1+ 0.0007 -0.0003 3.0757 0.0228 -4.6788 1.6140 0.0047 -1.2958 -0.5688 -0.0024 23 FE 3d2+ -0.0003 0.0000 -0.1432 0.0004 0.0168 -0.1412 -0.0005 -0.7506 0.3218 0.0042 24 FE 3d2+ -0.0002 0.0000 -0.1773 0.0000 0.0007 0.4818 0.0017 1.6375 -0.7138 -0.0100 25 FE 3d2+ 0.0040 0.0007 5.0048 0.0005 0.3253 0.0582 0.0001 -2.0053 -0.0682 0.0020 26 FE 4f0 -0.0036 -0.0042 0.0001 -0.0032 -0.0007 0.0003 -0.0036 -0.0001 0.0009 -0.0181 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0001 -0.0063 0.0012 -0.0003 0.0019 0.0096 0.0003 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0004 0.0063 -0.0019 0.0003 -0.0004 -0.0048 -0.0001 29 FE 4f3+ 0.0017 -0.0011 -0.0014 0.0054 0.0003 -0.0003 0.0002 0.0004 0.0000 0.0099 30 O1 2pz -0.0845 -0.0027 -0.0817 0.1483 -0.1587 -0.0611 0.0099 -0.0845 0.2077 -0.1240 31 O1 2pz -0.2022 -0.0302 -0.2171 0.3499 -0.5103 -0.0489 0.1855 0.0344 0.2167 0.3198 32 O1 2pz 1.9232 -4.2290 -2.1945 -0.2907 -0.3115 -0.5364 -2.2399 0.7481 0.0231 0.4803 33 O23 2pz -0.1693 -0.0050 0.0818 0.2944 0.1605 0.0609 0.0203 0.0846 -0.2020 -0.2534 34 O23 2pz -0.4059 -0.0595 0.2172 0.6943 0.5159 0.0476 0.3717 -0.0334 -0.2310 0.6276 35 O23 2pz 3.8582 -8.4586 2.1938 -0.5846 0.3077 0.5548 -4.4754 -0.7477 -0.0396 0.9668 36 N1 1s 0.0379 -0.0383 0.0051 -0.0319 0.0789 -0.1260 -0.1554 0.0008 -0.0248 -0.0157 37 N1 2px -0.0150 -0.1325 -0.1286 -0.1355 0.1082 0.0340 0.5688 0.1664 0.2021 0.2744 38 N1 2px 0.0082 -1.3163 -2.2713 0.5339 0.3971 -1.0926 -1.0835 0.4241 0.1097 0.1624 39 N1 2py -0.0259 -0.2292 0.1401 -0.2336 0.0092 0.7126 0.9871 -0.2784 0.2744 0.4772 40 N1 2py 0.0160 -2.2780 2.3898 0.9334 -0.4063 -0.7318 -1.8732 -0.5795 -0.1546 0.2768 41 N1 2pz 0.2398 0.0098 -0.0927 -0.1639 0.1026 0.4990 0.5621 0.1354 0.3290 -0.6852 42 N1 2pz 2.3495 1.9739 -0.9731 0.4986 0.8469 -1.0256 -0.9090 0.1457 -0.1018 0.4988 43 N2 1s 0.0187 -0.0191 -0.0051 -0.0154 -0.0790 0.1266 -0.0772 -0.0007 0.0251 -0.0075 44 N2 2px 0.0150 0.1324 0.0571 0.1345 0.0640 0.6388 -0.5674 -0.1576 0.3465 -0.2716 45 N2 2px -0.0095 1.3156 0.9341 -0.5356 -0.1606 -1.1890 1.0772 -0.2900 -0.0710 -0.1588 46 N2 2pz 0.1202 0.0048 0.0926 -0.0811 -0.1038 -0.5015 0.2790 -0.1363 -0.3193 -0.3511 47 N2 2pz 1.1772 0.9859 0.9701 0.2551 -0.8447 1.0292 -0.4501 -0.1454 0.0972 0.2548 Orbital 31 32 33 Energy 1.2813 1.2935 1.2982 1 FE 1s 0.0013 -0.0712 0.0019 2 FE 1s 0.0029 -0.1628 0.0041 3 FE 1s 0.0052 -0.2724 0.0081 4 FE 1s -0.0240 1.2275 -0.0333 5 FE 1s -0.0600 3.3324 -0.0819 6 FE 1s -0.0142 0.8370 -0.0256 7 FE 2px -0.0026 -0.0002 -0.0042 8 FE 2px -0.0200 -0.0012 -0.0322 9 FE 2px 0.0294 0.0020 0.0602 10 FE 2px -0.0377 -0.0032 -0.2191 11 FE 2px -0.5520 -0.0242 -0.4594 12 FE 2pz 0.0000 -0.0010 0.0001 13 FE 2pz 0.0001 -0.0077 0.0006 14 FE 2pz -0.0028 0.1523 -0.0044 15 FE 2pz 0.0389 -2.0253 0.0533 16 FE 2pz 0.0300 -1.7145 0.0487 17 FE 3d0 0.0077 -0.4006 0.0102 18 FE 3d0 -0.0215 1.1379 -0.0291 19 FE 3d0 0.0276 -1.5749 0.0456 20 FE 3d1+ -0.1589 -0.0021 -0.0174 21 FE 3d1+ 0.4660 0.0096 0.1510 22 FE 3d1+ -1.7188 -0.0220 0.2942 23 FE 3d2+ -0.1394 -0.0011 0.0606 24 FE 3d2+ 0.3059 -0.0006 -0.2495 25 FE 3d2+ -1.9744 -0.0290 0.1431 26 FE 4f0 -0.0007 0.0091 -0.0007 27 FE 4f1+ 0.0023 0.0003 -0.0028 28 FE 4f2+ 0.0008 -0.0005 -0.0009 29 FE 4f3+ 0.0011 -0.0063 0.0007 30 O1 2pz -0.0743 0.1753 -0.1459 31 O1 2pz 0.1774 -0.4420 0.3466 32 O1 2pz 0.6804 -0.0669 -0.5312 33 O23 2pz 0.0644 0.3655 0.1289 34 O23 2pz -0.1522 -0.9166 -0.3051 35 O23 2pz -0.6770 -0.1221 0.5302 36 N1 1s 0.0116 0.0326 0.0150 37 N1 2px -1.0456 0.2400 -1.3991 38 N1 2px 1.6331 -0.3756 1.4078 39 N1 2py 1.0309 0.5425 0.1194 40 N1 2py -1.3467 -0.7952 0.0157 41 N1 2pz -0.6201 -1.1952 0.6598 42 N1 2pz 0.8750 1.8959 -0.5596 43 N2 1s -0.0124 0.0152 -0.0164 44 N2 2px 0.3848 -0.3119 -0.5670 45 N2 2px -0.3733 0.4607 0.6786 46 N2 2pz 0.6504 -0.6082 -0.6035 47 N2 2pz -0.9243 0.9461 0.4723 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1137 -0.7846 -0.7729 -1.0500 -0.9900 -0.1375 -0.0343 -0.0006 0.0111 0.0838 1 FE 2py 0.1581 0.0197 -0.0022 0.0004 -0.0024 -0.0025 -0.0010 -0.0029 0.0000 0.0140 2 FE 2py 1.0485 0.1411 -0.0158 0.0031 -0.0177 -0.0183 -0.0076 -0.0209 -0.0002 0.1027 3 FE 2py 0.5513 0.0648 -0.0402 0.0033 0.0097 -0.0127 -0.0322 0.0296 0.0003 0.0979 4 FE 2py 0.0001 -0.1774 -0.1224 -0.0057 0.0891 0.1937 0.6257 -0.6379 -0.0059 -2.3743 5 FE 2py -0.0014 -0.2179 0.3805 -0.0045 -0.1008 4.1425 2.3662 -2.0278 -0.0155 -0.8700 6 FE 3d2- 0.0008 0.0633 0.1068 -1.0142 0.7648 -0.0078 -0.0853 -0.0168 0.0001 -0.0027 7 FE 3d2- 0.0002 0.0193 0.1015 -0.2740 0.1823 0.0195 -0.0288 -0.0089 0.0000 -0.0028 8 FE 3d2- 0.0024 0.0680 -0.0056 0.0201 -0.0242 -0.4688 -0.2298 0.3622 0.0022 0.3075 9 FE 3d1- 0.0015 0.0409 0.1266 0.7538 1.0280 -0.0475 0.0507 -0.0062 -0.0002 0.0077 10 FE 3d1- 0.0018 -0.0025 0.1314 0.2142 0.2609 -0.0026 0.0428 -0.0005 -0.0001 0.0006 11 FE 3d1- 0.0029 -0.1386 0.4153 -0.0214 -0.1965 -0.6886 -0.5129 0.2161 0.0020 -0.0740 12 FE 4f3- -0.0019 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0007 -0.0005 0.0009 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0006 0.0002 -0.0001 -0.0001 -0.0010 -0.0018 0.0000 -0.0002 15 O23 2pz -0.0066 0.6964 0.4047 0.0441 -0.1736 0.1012 -0.0789 0.1556 0.0012 0.0919 16 O23 2pz -0.0065 0.6027 0.2760 0.0436 -0.1693 0.1266 -0.0838 0.2152 0.0018 0.2472 17 O23 2pz -0.0017 -0.0800 0.3583 -0.0137 -0.1252 0.9618 1.2824 -1.7788 -0.0154 -4.2571 18 N1 1s 0.0026 -0.0905 0.1758 -0.0013 -0.0354 -0.0201 0.0098 -0.0215 -0.0002 0.0358 19 N1 2px -0.0019 0.2353 -0.4357 -0.0032 0.1014 -0.0917 0.2475 0.1036 -0.4463 0.1058 20 N1 2px -0.0027 0.1935 -0.4144 0.0036 0.1319 -0.2788 0.8045 0.2613 -1.4969 0.1989 21 N1 2py -0.0031 0.3888 -0.7518 0.0069 0.1777 0.0053 -0.0756 0.4105 0.2602 -0.1955 22 N1 2py -0.0050 0.4984 -0.9251 0.0107 0.3004 -0.3040 -0.1370 1.2055 0.8705 -1.2970 23 N1 2pz -0.0027 0.3319 -0.6197 0.0117 0.1443 -0.0228 -0.2877 -0.3352 -0.0010 0.1300 24 N1 2pz -0.0037 0.3736 -0.7592 0.0127 0.2518 -0.1637 -0.7657 -1.1051 -0.0037 0.3271 25 N2 2py 0.0001 -0.0092 0.0012 0.0062 0.0011 0.0823 -0.2539 0.1198 -0.2571 -0.1889 26 N2 2py -0.0003 0.0821 -0.1040 0.0022 0.0360 0.0902 -0.7700 0.3903 -0.8617 -0.8184 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1357 0.2647 0.3413 0.7410 0.9693 1.2079 1.2524 1.2811 1.2983 1 FE 2py 0.0222 0.0093 0.0333 -0.0261 -0.0060 -0.0046 0.0000 -0.0027 0.0041 2 FE 2py 0.1628 0.0682 0.2462 -0.1970 -0.0457 -0.0352 -0.0002 -0.0206 0.0316 3 FE 2py 0.1005 0.0822 0.2180 0.1120 0.0079 0.0801 0.0004 0.0302 -0.0593 4 FE 2py -1.6646 -1.6382 -4.5212 -0.8331 0.4747 -0.4712 -0.0005 -0.0364 0.2156 5 FE 2py 2.5145 -0.8819 -1.8436 1.2161 -0.0748 0.3815 -0.0069 -0.5643 0.4483 6 FE 3d2- 0.0581 -0.1376 0.0161 0.1395 -0.7361 -0.3157 0.0009 0.1356 0.0615 7 FE 3d2- 0.0075 -0.1721 -0.0005 -0.4853 1.6429 0.7143 -0.0014 -0.3009 -0.2532 8 FE 3d2- -1.0678 4.9991 0.3374 -0.0579 -2.0208 0.0784 0.0155 1.9668 0.1848 9 FE 3d1- 0.0825 0.1165 -0.0066 0.2339 0.3422 -0.7278 -0.0015 -0.1526 0.0128 10 FE 3d1- -0.0494 0.0731 -0.0940 -0.8020 -0.7744 1.6893 0.0049 0.4598 -0.1382 11 FE 3d1- -0.0706 -3.0811 4.6716 1.6159 1.3107 -0.5723 -0.0135 -1.7093 -0.3299 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0013 -0.0009 13 FE 4f2- 0.0021 0.0016 0.0066 0.0019 -0.0002 0.0050 -0.0003 -0.0011 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0022 0.0091 0.0000 0.0022 0.0021 15 O23 2pz -0.2082 -0.1411 -0.2761 0.1075 -0.1459 -0.3547 0.0017 0.1282 -0.2401 16 O23 2pz -0.4897 -0.3743 -0.8888 0.0872 0.0568 -0.3934 -0.0045 -0.3007 0.5674 17 O23 2pz 1.9246 -3.7964 -0.5455 0.9394 1.3079 -0.0502 -0.0055 -1.1540 -0.9435 18 N1 1s 0.1604 -0.0085 -0.1368 -0.2187 -0.0015 -0.0439 0.0003 0.0218 -0.0273 19 N1 2px -0.0354 -0.1404 -0.0108 0.7138 0.2760 0.2873 -1.3931 1.0532 -0.1195 20 N1 2px -0.6078 -2.3912 0.4048 -0.7365 0.5868 -0.1588 0.9880 -1.3664 -0.0180 21 N1 2py 0.0340 -0.0331 -0.1211 0.8591 0.1541 0.5299 0.8046 0.1234 1.2410 22 N1 2py -0.6689 -0.4894 0.0778 -1.9472 0.2465 -0.0611 -0.5692 0.0914 -1.3890 23 N1 2pz -0.1713 0.1608 -0.1788 0.8651 -0.2317 0.5596 -0.0034 -1.0878 -1.1015 24 N1 2pz -1.8933 1.6847 -1.4609 -1.7802 -0.2613 -0.1694 0.0088 1.5542 0.9015 25 N2 2py 0.0475 0.1051 -0.0513 -0.1888 -0.1624 0.0168 -0.8196 -0.8308 0.7123 26 N2 2py 0.1913 1.8256 -0.3117 -0.3355 -0.3845 0.1065 0.5902 1.2153 -0.6708 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 22u 22 u0u 00 0.114662 0.013147 7 2u2 22 0uu 00 -0.117084 0.013709 18 222 2u 00u 0u 0.117837 0.013886 21 222 u2 00u u0 0.118987 0.014158 47 22u 20 u0u 02 -0.103590 0.010731 72 2u2 20 0uu 02 0.105788 0.011191 107 22u du d0u uu 0.059041 0.003486 113 22u du u0u du -0.086773 0.007530 132 2u2 du 0du uu -0.059138 0.003497 138 2u2 du 0uu du 0.088227 0.007784 159 u22 du 002 uu -0.062718 0.003933 188 22u ud u0u ud -0.089812 0.008066 198 2u2 ud 0uu 20 0.050676 0.002568 213 2u2 ud 0uu ud 0.091541 0.008380 245 22u 02 u0u 20 -0.103485 0.010709 270 2u2 02 0uu 20 0.105683 0.011169 313 2u0 22 2uu 00 0.115616 0.013367 314 2u0 22 u2u 00 0.050183 0.002518 362 20u 22 u2u 00 -0.115775 0.013404 387 udu 22 uu2 00 -0.061614 0.003796 530 222 u0 00u u2 -0.121414 0.014741 552 222 0u 00u 2u -0.120112 0.014427 569 220 2u 20u 0u 0.100827 0.010166 571 220 2u udu 0u 0.052978 0.002807 595 2ud 2u 20u 0u 0.052167 0.002721 597 2ud 2u udu 0u -0.074353 0.005528 598 2ud 2u 02u 0u -0.061506 0.003783 626 u2d 2u u02 0u -0.053201 0.002830 650 202 2u 02u 0u 0.103107 0.010631 679 ud2 2u 0u2 0u 0.054426 0.002962 735 2uu 2d uuu 0d -0.108366 0.011743 793 220 u2 20u u0 0.101821 0.010368 795 220 u2 udu u0 0.053479 0.002860 819 2ud u2 20u u0 0.052701 0.002777 821 2ud u2 udu u0 -0.075080 0.005637 822 2ud u2 02u u0 -0.062081 0.003854 850 u2d u2 u02 u0 -0.053820 0.002897 874 202 u2 02u u0 0.104123 0.010842 903 ud2 u2 0u2 u0 0.055057 0.003031 956 2uu d2 uuu d0 -0.107418 0.011539 1253 2uu 2u ddu 0u -0.055608 0.003092 1379 2uu u2 ddu u0 -0.056153 0.003153 1543 22u 00 u0u 22 0.119436 0.014265 1568 2u2 00 0uu 22 -0.121981 0.014879 1611 2u0 20 2uu 02 -0.104428 0.010905 1660 20u 20 u2u 02 0.104583 0.010938 1685 udu 20 uu2 02 0.055747 0.003108 1789 2u0 du 2du uu 0.058484 0.003420 1797 2u0 du 2uu du -0.087055 0.007578 1817 u20 du 202 uu 0.053603 0.002873 1838 20u du d2u uu -0.059716 0.003566 1846 20u du u2u du 0.087570 0.007669 1940 u02 du 022 uu 0.054835 0.003007 1977 2u0 ud 2uu 20 -0.050012 0.002501 1992 2u0 ud 2uu ud -0.090354 0.008164 2026 20u ud u2u 20 0.050040 0.002504 2041 20u ud u2u ud 0.090659 0.008219 2193 2u0 02 2uu 20 -0.104332 0.010885 2242 20u 02 u2u 20 0.104488 0.010918 2267 udu 02 uu2 20 0.055641 0.003096 2475 220 u0 20u u2 -0.103859 0.010787 2477 220 u0 udu u2 -0.054566 0.002977 2501 2ud u0 20u u2 -0.053745 0.002889 2503 2ud u0 udu u2 0.076588 0.005866 2504 2ud u0 02u u2 0.063360 0.004014 2532 u2d u0 u02 u2 0.055011 0.003026 2556 202 u0 02u u2 -0.106226 0.011284 2585 ud2 u0 0u2 u2 -0.056290 0.003169 2638 2uu d0 uuu d2 0.109788 0.012053 2699 220 0u 20u 2u -0.102748 0.010557 2701 220 0u udu 2u -0.053944 0.002910 2725 2ud 0u 20u 2u -0.053188 0.002829 2727 2ud 0u udu 2u 0.075783 0.005743 2728 2ud 0u 02u 2u 0.062646 0.003925 2756 u2d 0u u02 2u 0.054273 0.002946 2780 202 0u 02u 2u -0.105096 0.011045 2809 ud2 0u 0u2 2u -0.055540 0.003085 2850 200 2u 22u 0u 0.117671 0.013846 2877 ud0 2u 2u2 0u 0.053410 0.002853 2930 u0d 2u u22 0u -0.053405 0.002852 3018 2uu 0d uuu 2d 0.110648 0.012243 3159 200 u2 22u u0 0.118837 0.014122 3186 ud0 u2 2u2 u0 0.054031 0.002919 3239 u0d u2 u22 u0 -0.054028 0.002919 4049 2uu u0 ddu u2 0.057286 0.003282 4172 2uu 0u ddu 2u 0.056675 0.003212 4594 2u0 00 2uu 22 0.120379 0.014491 4595 2u0 00 u2u 22 0.052242 0.002729 4603 20u 00 u2u 22 -0.120567 0.014536 4608 udu 00 uu2 22 -0.064359 0.004142 4637 u00 du 222 uu -0.062581 0.003916 4676 200 u0 22u u2 -0.121199 0.014689 4683 ud0 u0 2u2 u2 -0.055229 0.003050 4696 u0d u0 u22 u2 0.055216 0.003049 4727 200 0u 22u 2u -0.119902 0.014377 4734 ud0 0u 2u2 2u -0.054492 0.002969 4747 u0d 0u u22 2u 0.054478 0.002968 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.21 0.92 Integral section 0.00 0.00 Orbital transfm. 1.57 2.59 3-part. density 249.22 249.70 Integral section 0.22 0.40 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .10E+08 .13E+08 .86E+07 .12E+08 CPU sec: 130.9 124.5 133.1 117.1 505.6 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .29E+07 .57E+05 .24E+06 .34E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 11. 11. .28E+04 11. CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .15E+08 .84E+07 .14E+08 .83E+07 CPU sec: 122.6 103.8 116.8 110.8 454.0 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .73E+06 .41E+05 .55E+05 .33E+05 CPU sec: 0.4 0.2 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 6.0 1.1 1.2 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 6.0 1.1 1.2 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .73E+05 .31E+05 .11E+05 .10E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.6 2.7 3.3 2.7 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.9 1.1 1.2 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.9 1.1 1.2 1.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 253.9 228.6 250.3 228.2 961.0 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.018181-0.048536-0.068077-0.224287-0.130345-0.103500-0.177445-0.584522-1.318531 0.010570 2 0.017930-0.048749-0.068390-0.223923-0.130570-0.103750-0.177555-0.584762-1.319768 0.001982 3 0.017914-0.048756-0.068422-0.223902-0.130561-0.103770-0.177569-0.584756-1.319822 0.000781 4 0.017937-0.048739-0.068406-0.223927-0.130553-0.103766-0.177560-0.584743-1.319756 0.000089 5 0.017936-0.048739-0.068407-0.223927-0.130552-0.103766-0.177560-0.584742-1.319757 0.000025 6 0.017937-0.048738-0.068407-0.223928-0.130552-0.103767-0.177560-0.584741-1.319756 0.000018 7 0.017937-0.048738-0.068407-0.223928-0.130552-0.103766-0.177560-0.584742-1.319757 0.000001 8 0.017937-0.048738-0.068407-0.223928-0.130552-0.103766-0.177560-0.584742-1.319756 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00434213 0.00406469 0.00573919 0.00379075 0.01793676 VJTIP -0.00000343 -0.00004779 -0.00005330 -0.00002288 -0.00012739 VJTIM -0.00712109 -0.01737052 -0.00690529 -0.01721395 -0.04861084 ATVX -0.03456277 -0.00902110 -0.01584462 -0.00897875 -0.06840724 AIVX -0.04778181 -0.04000946 -0.09650925 -0.03962747 -0.22392799 VJAIP -0.01822919 -0.01648524 -0.02248801 -0.01494903 -0.07215147 VJAIM -0.01490382 -0.01356577 -0.01776030 -0.01217061 -0.05840050 BVATP -0.00714944 -0.00238420 -0.00664246 -0.00236334 -0.01853944 BVATM -0.01689576 -0.02571502 -0.01688031 -0.02573586 -0.08522694 BJATP -0.02882914 -0.01485734 -0.02439794 -0.01469864 -0.08278306 BJATM -0.03347239 -0.01643854 -0.02847164 -0.01639401 -0.09477658 BJAIP -0.16320688 -0.09370814 -0.09027318 -0.04964488 -0.39683308 BJAIM -0.03395058 -0.04761917 -0.05434408 -0.05199481 -0.18790865 Summed: -0.40176418 -0.29315762 -0.37483118 -0.25000346 -1.31975643 Reference energy: -303.5511302141 E2 (Non-variational): -1.3197564319 Shift correction: -0.0184957929 E2 (Variational): -1.3382522248 Total energy: -304.8893824389 Residual norm: 0.0000000482 Reference weight: 0.71428 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1721736254 One Inactive Excited: -0.3835508723 Two Inactive Excited: -0.7640319342 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.16630403 0.00004296 -0.00003198 0.00000000 VJTU 1 Mu1.0002 In1.004 0.18349544 -0.00002818 0.00002748 0.00000000 VJTU 1 Mu1.0003 In1.004 0.18558783 -0.00002318 0.00003309 0.00000000 VJTU 1 Mu1.0004 In1.004 0.19522464 -0.00002873 0.00002953 0.00000000 VJTU 1 Mu1.0005 In1.004 0.19763868 0.00003994 -0.00003729 0.00000000 VJTU 1 Mu1.0006 In1.004 0.20981191 -0.00003571 0.00004575 0.00000000 VJTU 1 Mu1.0007 In1.004 0.21656820 0.00000006 -0.00000502 0.00000000 VJTU 1 Mu1.0008 In1.004 0.22422076 0.00002612 -0.00003058 0.00000000 VJTU 1 Mu1.0009 In1.004 0.22939606 0.00000676 -0.00000474 0.00000000 VJTU 1 Mu1.0010 In1.004 0.25072462 0.00012066 -0.00013395 -0.00000002 VJTU 1 Mu1.0011 In1.004 0.25467847 -0.00011863 0.00014053 -0.00000002 VJTU 1 Mu1.0012 In1.004 0.26465204 -0.00004757 0.00006096 0.00000000 VJTU 1 Mu1.0013 In1.004 0.27421341 0.00003748 -0.00003589 0.00000000 VJTU 1 Mu1.0014 In1.004 0.28123669 0.00004755 -0.00006008 0.00000000 VJTU 1 Mu1.0015 In1.004 0.28914099 -0.00004166 0.00005288 0.00000000 VJTU 1 Mu1.0016 In1.004 0.29045780 0.00022227 -0.00030856 -0.00000007 VJTU 1 Mu1.0017 In1.004 0.29614540 -0.00003112 0.00004820 0.00000000 VJTU 1 Mu1.0018 In1.004 0.29764881 -0.00000896 0.00000121 0.00000000 VJTU 1 Mu1.0019 In1.004 0.29929764 -0.00001593 0.00001468 0.00000000 VJTU 1 Mu1.0001 In1.005 0.14961488 -0.00000642 0.00000326 0.00000000 VJTU 1 Mu1.0002 In1.005 0.16680629 0.00004622 -0.00004669 0.00000000 VJTU 1 Mu1.0003 In1.005 0.16889868 0.00007405 -0.00007308 -0.00000001 VJTU 1 Mu1.0004 In1.005 0.17853549 0.00000914 -0.00000908 0.00000000 VJTU 1 Mu1.0005 In1.005 0.18094953 0.00002279 -0.00002590 0.00000000 VJTU 1 Mu1.0006 In1.005 0.19312276 -0.00008764 0.00009442 -0.00000001 VJTU 1 Mu1.0007 In1.005 0.19987905 -0.00001537 -0.00000089 0.00000000 VJTU 1 Mu1.0008 In1.005 0.20753161 0.00003900 -0.00004252 0.00000000 VJTU 1 Mu1.0009 In1.005 0.21270691 0.00001014 -0.00001309 0.00000000 VJTU 1 Mu1.0010 In1.005 0.23403547 0.00008001 -0.00008643 -0.00000001 VJTU 1 Mu1.0011 In1.005 0.23798932 -0.00027802 0.00032080 -0.00000009 VJTU 1 Mu1.0012 In1.005 0.24796289 -0.00014838 0.00018105 -0.00000003 VJTU 1 Mu1.0013 In1.005 0.25752426 -0.00041012 0.00048132 -0.00000020 VJTU 1 Mu1.0014 In1.005 0.26454754 -0.00030359 0.00035561 -0.00000011 VJTU 1 Mu1.0015 In1.005 0.27245184 -0.00003931 0.00005348 0.00000000 VJTU 1 Mu1.0016 In1.005 0.27376864 -0.00000048 0.00002446 0.00000000 VJTU 1 Mu1.0017 In1.005 0.27945625 -0.00011731 0.00011507 -0.00000001 VJTU 1 Mu1.0018 In1.005 0.28095966 -0.00018360 0.00020750 -0.00000004 VJTU 1 Mu1.0019 In1.005 0.28260848 0.00001837 -0.00002836 0.00000000 VJTU 1 Mu1.0020 In1.005 0.28598631 0.00029193 -0.00034067 -0.00000010 VJTU 1 Mu1.0021 In1.005 0.29080260 0.00000878 0.00001302 0.00000000 VJTU 1 Mu1.0022 In1.005 0.29135912 -0.00027863 0.00033296 -0.00000009 VJTU 1 Mu1.0023 In1.005 0.29376773 0.00048605 -0.00054425 -0.00000026 VJTU 1 Mu1.0024 In1.005 0.29703491 -0.00031073 0.00035373 -0.00000011 VJTU 1 Mu1.0025 In1.005 0.29824392 -0.00016064 0.00020763 -0.00000003 VJTU 1 Mu1.0001 In1.006 -0.41833990 0.00008206 0.00007982 0.00000001 VJTU 1 Mu1.0002 In1.006 -0.40114849 -0.00006311 -0.00008093 0.00000001 VJTU 1 Mu1.0003 In1.006 -0.39905610 -0.00008997 -0.00013883 0.00000001 VJTU 1 Mu1.0004 In1.006 -0.38941928 -0.00004973 -0.00005959 0.00000000 VJTU 1 Mu1.0005 In1.006 -0.38700524 0.00006246 0.00006719 0.00000000 VJTU 1 Mu1.0006 In1.006 -0.37483202 -0.00010138 -0.00015171 0.00000002 VJTU 1 Mu1.0007 In1.006 -0.36807573 -0.00000256 -0.00000379 0.00000000 VJTU 1 Mu1.0008 In1.006 -0.36042317 0.00000770 0.00001705 0.00000000 VJTU 1 Mu1.0009 In1.006 -0.35524787 -0.00000402 0.00000328 0.00000000 VJTU 1 Mu1.0010 In1.006 -0.33391930 0.00017560 0.00025773 0.00000005 VJTU 1 Mu1.0011 In1.006 -0.32996545 -0.00017033 -0.00023951 0.00000004 VJTU 1 Mu1.0012 In1.006 -0.31999189 -0.00006628 -0.00008842 0.00000001 VJTU 1 Mu1.0013 In1.006 -0.31043051 0.00006806 0.00009123 0.00000001 VJTU 1 Mu1.0014 In1.006 -0.30340724 0.00008522 0.00011705 0.00000001 VJTU 1 Mu1.0015 In1.006 -0.29550294 -0.00004180 -0.00004769 0.00000000 VJTU 1 Mu1.0016 In1.006 -0.29418613 0.00031590 0.00039911 0.00000013 VJTU 1 Mu1.0017 In1.006 -0.28849853 -0.00003406 -0.00005442 0.00000000 VJTU 1 Mu1.0018 In1.006 -0.28699512 -0.00000659 -0.00002913 0.00000000 VJTU 1 Mu1.0019 In1.006 -0.28534629 -0.00001467 0.00001440 0.00000000 VJTU 1 Mu1.0020 In1.006 -0.28196847 -0.00004509 -0.00005026 0.00000000 VJTU 1 Mu1.0021 In1.006 -0.27715218 0.00001433 0.00000441 0.00000000 VJTU 1 Mu1.0022 In1.006 -0.27659566 0.00006692 0.00007730 0.00000001 VJTU 1 Mu1.0023 In1.006 -0.27418704 -0.00004370 -0.00005212 0.00000000 VJTU 1 Mu1.0024 In1.006 -0.27091987 0.00001870 0.00002898 0.00000000 VJTU 1 Mu1.0025 In1.006 -0.26971085 -0.00008426 -0.00009552 0.00000001 VJTU 1 Mu1.0026 In1.006 -0.26629529 -0.00007234 -0.00011519 0.00000001 VJTU 1 Mu1.0027 In1.006 -0.26582528 0.00004639 0.00008170 0.00000000 VJTU 1 Mu1.0028 In1.006 -0.26067797 0.00011793 0.00012742 0.00000002 VJTU 1 Mu1.0029 In1.006 -0.25971799 -0.00003852 -0.00006554 0.00000000 VJTU 1 Mu1.0030 In1.006 -0.25622730 0.00008389 0.00010882 0.00000001 VJTU 1 Mu1.0031 In1.006 -0.25474908 0.00009921 0.00011848 0.00000001 VJTU 1 Mu1.0032 In1.006 -0.25237148 -0.00003713 -0.00002377 0.00000000 VJTU 1 Mu1.0033 In1.006 -0.24796627 0.00000250 0.00002549 0.00000000 VJTU 1 Mu1.0034 In1.006 -0.24743642 0.00007115 0.00006487 0.00000000 VJTU 1 Mu1.0035 In1.006 -0.24532154 0.00010088 0.00008249 0.00000001 VJTU 1 Mu1.0036 In1.006 -0.24278249 0.00000750 0.00000563 0.00000000 VJTU 1 Mu1.0037 In1.006 -0.24112699 0.00005176 0.00006091 0.00000000 VJTU 1 Mu1.0038 In1.006 -0.23946781 -0.00000537 0.00000991 0.00000000 VJTU 1 Mu1.0039 In1.006 -0.23696942 -0.00002008 -0.00002334 0.00000000 VJTU 1 Mu1.0040 In1.006 -0.23552079 0.00001427 0.00001950 0.00000000 VJTU 1 Mu1.0041 In1.006 -0.23412948 -0.00007358 -0.00006502 0.00000000 VJTU 1 Mu1.0042 In1.006 -0.23237841 0.00006645 0.00007658 0.00000001 VJTU 1 Mu1.0043 In1.006 -0.23172368 -0.00010946 -0.00013880 0.00000002 VJTU 1 Mu1.0044 In1.006 -0.23089323 0.00012498 0.00014827 0.00000002 VJTU 1 Mu1.0045 In1.006 -0.22771673 -0.00005196 -0.00004159 0.00000000 VJTU 1 Mu1.0046 In1.006 -0.22663248 -0.00018914 -0.00018179 0.00000003 VJTU 1 Mu1.0047 In1.006 -0.22485866 -0.00003914 -0.00005040 0.00000000 VJTU 1 Mu1.0048 In1.006 -0.22329108 0.00002196 0.00003854 0.00000000 VJTU 1 Mu1.0049 In1.006 -0.22160648 -0.00002430 -0.00002089 0.00000000 VJTU 1 Mu1.0050 In1.006 -0.22125894 -0.00018405 -0.00019561 0.00000004 VJTU 1 Mu1.0051 In1.006 -0.21867400 -0.00000250 0.00000115 0.00000000 VJTU 1 Mu1.0052 In1.006 -0.21644274 -0.00003752 -0.00004399 0.00000000 VJTU 1 Mu1.0053 In1.006 -0.21557518 0.00001674 0.00001967 0.00000000 VJTU 1 Mu1.0054 In1.006 -0.21380612 -0.00000454 -0.00001139 0.00000000 VJTU 1 Mu1.0055 In1.006 -0.21321775 -0.00004632 -0.00002892 0.00000000 VJTU 1 Mu1.0056 In1.006 -0.21296954 -0.00001830 -0.00001576 0.00000000 VJTU 1 Mu1.0057 In1.006 -0.21145621 -0.00003092 -0.00004068 0.00000000 VJTU 1 Mu1.0058 In1.006 -0.21073947 -0.00006336 -0.00006272 0.00000000 VJTU 1 Mu1.0059 In1.006 -0.20887343 0.00001763 0.00002991 0.00000000 VJTU 1 Mu1.0060 In1.006 -0.20829073 0.00012094 0.00012725 0.00000002 VJTU 1 Mu1.0061 In1.006 -0.20673139 0.00009659 0.00008953 0.00000001 VJTU 1 Mu1.0062 In1.006 -0.20572448 0.00005657 0.00006571 0.00000000 VJTU 1 Mu1.0063 In1.006 -0.20506846 0.00014551 0.00016081 0.00000002 VJTU 1 Mu1.0064 In1.006 -0.20355008 0.00005670 0.00005099 0.00000000 VJTU 1 Mu1.0065 In1.006 -0.20292731 -0.00003261 -0.00002615 0.00000000 VJTU 1 Mu1.0066 In1.006 -0.20242224 0.00014308 0.00014836 0.00000002 VJTU 1 Mu1.0067 In1.006 -0.20138688 0.00003284 0.00002443 0.00000000 VJTU 1 Mu1.0068 In1.006 -0.19728439 0.00000488 -0.00000571 0.00000000 VJTU 1 Mu1.0069 In1.006 -0.19334538 -0.00014638 -0.00013357 0.00000002 VJTU 1 Mu1.0070 In1.006 -0.19242469 0.00002172 0.00004388 0.00000000 VJTU 1 Mu1.0071 In1.006 -0.19189687 0.00002778 0.00000964 0.00000000 VJTU 1 Mu1.0072 In1.006 -0.19028186 -0.00005090 -0.00005567 0.00000000 VJTU 1 Mu1.0073 In1.006 -0.19022094 -0.00005777 -0.00007828 0.00000000 VJTU 1 Mu1.0074 In1.006 -0.18716159 -0.00008797 -0.00004315 0.00000000 VJTU 1 Mu1.0075 In1.006 -0.18539533 -0.00013086 -0.00011772 0.00000002 VJTU 1 Mu1.0076 In1.006 -0.18328537 0.00005222 0.00004092 0.00000000 VJTU 1 Mu1.0077 In1.006 -0.18222320 -0.00016600 -0.00015182 0.00000003 VJTU 1 Mu1.0078 In1.006 -0.18093796 0.00015523 0.00013068 0.00000002 VJTU 1 Mu1.0079 In1.006 -0.17945451 0.00004875 0.00005306 0.00000000 VJTU 1 Mu1.0080 In1.006 -0.17849716 -0.00017022 -0.00015324 0.00000003 VJTU 1 Mu1.0081 In1.006 -0.17559488 -0.00015383 -0.00014798 0.00000002 VJTU 1 Mu1.0082 In1.006 -0.17500508 -0.00007350 -0.00007122 0.00000001 VJTU 1 Mu1.0083 In1.006 -0.17451507 -0.00020309 -0.00019221 0.00000004 VJTU 1 Mu1.0084 In1.006 -0.17157649 -0.00008054 -0.00006769 0.00000001 VJTU 1 Mu1.0085 In1.006 -0.16871986 -0.00005441 -0.00003683 0.00000000 VJTU 1 Mu1.0086 In1.006 -0.16691382 -0.00006009 -0.00005366 0.00000000 VJTU 1 Mu1.0087 In1.006 -0.16374890 0.00000467 -0.00000094 0.00000000 VJTU 1 Mu1.0088 In1.006 -0.16188654 -0.00001045 -0.00001460 0.00000000 VJTU 1 Mu1.0089 In1.006 -0.16155674 -0.00006816 -0.00005319 0.00000000 VJTU 1 Mu1.0090 In1.006 -0.15844319 -0.00008279 -0.00007511 0.00000001 VJTU 1 Mu1.0091 In1.006 -0.15772953 0.00014306 0.00012268 0.00000002 VJTU 1 Mu1.0092 In1.006 -0.15725594 -0.00003401 -0.00004029 0.00000000 VJTU 1 Mu1.0093 In1.006 -0.15645365 -0.00012898 -0.00011654 0.00000002 VJTU 1 Mu1.0094 In1.006 -0.15454014 0.00002624 0.00003006 0.00000000 VJTU 1 Mu1.0095 In1.006 -0.15361415 0.00005098 0.00004524 0.00000000 VJTU 1 Mu1.0096 In1.006 -0.15282006 0.00000370 0.00000118 0.00000000 VJTU 1 Mu1.0097 In1.006 -0.15069503 -0.00001027 -0.00000094 0.00000000 VJTU 1 Mu1.0098 In1.006 -0.14938234 0.00035176 0.00030385 0.00000011 VJTU 1 Mu1.0099 In1.006 -0.14856308 -0.00011034 -0.00009131 0.00000001 VJTU 1 Mu1.0100 In1.006 -0.14542144 -0.00000619 -0.00000898 0.00000000 VJTU 1 Mu1.0101 In1.006 -0.14386017 0.00003474 0.00003068 0.00000000 VJTU 1 Mu1.0102 In1.006 -0.14240553 -0.00003144 -0.00002459 0.00000000 VJTU 1 Mu1.0103 In1.006 -0.14071528 0.00003031 0.00002333 0.00000000 VJTU 1 Mu1.0104 In1.006 -0.13826978 0.00006615 0.00004722 0.00000000 VJTU 1 Mu1.0105 In1.006 -0.13774800 0.00002645 0.00003393 0.00000000 VJTU 1 Mu1.0106 In1.006 -0.13556315 -0.00005794 -0.00004600 0.00000000 VJTU 1 Mu1.0107 In1.006 -0.13262422 0.00003613 0.00003352 0.00000000 VJTU 1 Mu1.0108 In1.006 -0.13019508 -0.00001897 -0.00000610 0.00000000 VJTU 1 Mu1.0109 In1.006 -0.12946256 -0.00005407 -0.00003926 0.00000000 VJTU 1 Mu1.0110 In1.006 -0.12908217 0.00001369 0.00001151 0.00000000 VJTU 1 Mu1.0111 In1.006 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0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.50407323 -0.00005268 -0.00004425 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.50009701 -0.00000462 -0.00001987 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.49543733 0.00009676 0.00008840 0.00000001 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.44223539 -0.00003397 -0.00004095 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.43988360 0.00001620 0.00001758 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.57723292 0.00030342 0.00031065 0.00000009 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.56836993 -0.00033500 -0.00033787 0.00000011 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.55287396 -0.00022903 -0.00023646 0.00000005 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.55256002 0.00025314 0.00028133 0.00000007 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.54858380 0.00011441 0.00011600 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.54392412 -0.00041545 -0.00044986 0.00000019 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.49072218 -0.00000081 -0.00000267 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 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Mu1.0005 In3.006 In3.004 -0.35835495 -0.00014266 -0.00010088 0.00000001 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.35369527 0.00000185 0.00000470 0.00000000 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.30049332 0.00152999 0.00140019 0.00000214 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.29814154 -0.00031280 -0.00026011 0.00000008 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.47617913 -0.00007843 -0.00006744 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.46731615 -0.00018336 -0.00019893 0.00000004 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.45182018 -0.00031690 -0.00025044 0.00000008 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.45150624 0.00044816 0.00036159 0.00000016 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.44753002 0.00003034 0.00008892 0.00000000 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.44287034 -0.00254132 -0.00315630 0.00000802 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.38966840 -0.00016275 -0.00021355 0.00000003 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.38731661 -0.00010595 -0.00013536 0.00000001 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41245272 -0.00000516 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0.00000306 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.45867166 -0.00002514 -0.00001022 0.00000000 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.45835772 -0.00014629 -0.00013681 0.00000002 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.45438149 -0.00004825 -0.00000427 0.00000000 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.44972181 -0.00018812 -0.00020356 0.00000004 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.39651987 -0.00023263 -0.00028104 0.00000007 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.39416809 -0.00009570 -0.00012386 0.00000001 VJTIM 2 Mu2.0001 In2.002 In1.008 0.27253204 0.00000178 -0.00000153 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.28164093 0.00000602 -0.00000534 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.24555052 -0.00017764 0.00020009 -0.00000004 VJTIM 2 Mu2.0002 In2.002 In1.009 0.25465941 0.00024940 -0.00029758 -0.00000007 VJTIM 2 Mu2.0001 In2.002 In1.010 0.19632030 -0.00018986 0.00020337 -0.00000004 VJTIM 2 Mu2.0002 In2.002 In1.010 0.20542919 0.00020260 -0.00020821 -0.00000004 VJTIM 2 Mu2.0003 In2.002 In1.010 0.25099872 0.00071351 -0.00076561 -0.00000055 VJTIM 2 Mu2.0004 In2.002 In1.010 0.25565794 0.00021575 -0.00019159 -0.00000004 VJTIM 2 Mu2.0005 In2.002 In1.010 0.25597645 -0.00011223 0.00009837 -0.00000001 VJTIM 2 Mu2.0006 In2.002 In1.010 0.25959750 -0.00005933 0.00006428 0.00000000 VJTIM 2 Mu2.0007 In2.002 In1.010 0.25991209 -0.00201712 0.00221399 -0.00000447 VJTIM 2 Mu2.0008 In2.002 In1.010 0.26444682 -0.00023593 0.00019254 -0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.21106531 -0.00000647 -0.00000869 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.20195642 0.00001685 0.00001424 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.15638688 0.00009558 0.00008095 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.15172766 -0.00009726 -0.00003819 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.15140916 -0.00002005 0.00009491 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.14778811 -0.00047251 -0.00018456 0.00000009 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.14747352 -0.00039878 -0.00025868 0.00000010 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.14293879 0.00042117 0.00027250 0.00000011 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.09701942 -0.00006874 -0.00000928 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.09501296 0.00071913 0.00001857 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.09362608 -0.00222722 -0.00052113 0.00000116 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.08843323 0.00018101 0.00007786 0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.27024020 0.00013734 0.00012172 0.00000002 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.26113130 0.00008260 0.00008335 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.21556177 0.00053398 0.00048514 0.00000026 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.21090255 0.00035651 0.00032161 0.00000011 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.21058404 -0.00017207 -0.00015409 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.20696300 -0.00002815 -0.00002288 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.20664841 -0.00216856 -0.00217139 0.00000471 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.20211367 -0.00191751 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VJTIM 2 Mu2.0010 In2.003 In1.009 -0.26602369 -0.00004179 -0.00006488 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.26463682 0.00010642 0.00014833 0.00000002 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.25944397 -0.00506085 -0.00537475 0.00002720 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.43130626 -0.00035877 -0.00031063 0.00000011 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.42219737 0.00077541 0.00091947 0.00000071 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.37662784 -0.00177766 -0.00193326 0.00000344 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.37196862 -0.00071300 -0.00073190 0.00000052 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.37165011 0.00020023 0.00019622 0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.36802907 0.00025852 0.00029209 0.00000008 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.36771448 0.00672763 0.00783119 0.00005269 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.36317974 0.00141774 0.00157393 0.00000223 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.31726037 -0.00043536 -0.00033696 0.00000015 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.31525391 -0.00005190 -0.00004132 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.31386704 0.00029684 0.00034812 0.00000010 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.30867419 0.00379149 0.00423191 0.00001605 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26290804 0.00000486 -0.00000596 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.27201693 -0.00000800 0.00000573 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24621889 -0.00017494 0.00019813 -0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25532778 0.00016835 -0.00021021 -0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.32173589 0.00002141 0.00002650 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.31262700 -0.00001756 -0.00001855 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.26705746 -0.00045572 -0.00052752 0.00000024 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.26239824 0.00044348 0.00037605 0.00000017 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.26207974 -0.00004282 -0.00030052 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.25845869 0.00118589 0.00058060 0.00000069 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.25814410 0.00067897 0.00075751 0.00000051 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.25360937 -0.00079910 -0.00086394 0.00000069 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.20769000 -0.00000974 0.00002752 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.20568354 0.00026872 -0.00022301 -0.00000006 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.20429666 -0.00124332 -0.00040407 0.00000050 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.19910381 0.00005741 0.00003614 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.38091077 -0.00025042 -0.00022057 0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.37180188 0.00071735 0.00084654 0.00000061 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.32623235 -0.00011950 -0.00019982 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.32157313 -0.00053846 -0.00053880 0.00000029 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.32125462 0.00030778 0.00031732 0.00000010 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.31763358 -0.00008538 -0.00010945 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.31731899 -0.00061013 -0.00073419 0.00000045 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.31278425 0.00512360 0.00563635 0.00002888 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.26686488 0.00006144 -0.00004383 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.26485842 0.00002523 0.00002383 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.26347155 -0.00032572 -0.00033062 0.00000011 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.25827870 -0.00480645 -0.00504723 0.00002426 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46576510 -0.00000500 -0.00000403 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.45665621 0.00000338 -0.00000142 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.41108668 0.00018984 0.00023000 0.00000004 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.40642746 -0.00020247 -0.00022312 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.40610895 -0.00000770 0.00004176 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.40248791 -0.00032840 -0.00023136 0.00000008 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.40217332 -0.00026184 -0.00031472 0.00000008 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.39763858 0.00026850 0.00034213 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.35171921 -0.00001345 -0.00001638 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.34971275 0.00004647 0.00012830 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.34832588 0.00010276 -0.00001874 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.34313303 0.00002746 0.00003410 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.49274663 -0.00011503 -0.00018294 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.48363773 -0.00160754 -0.00175596 0.00000282 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.43806820 -0.00023933 -0.00023675 0.00000006 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43340898 -0.00007447 -0.00003114 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43309048 0.00003531 0.00001685 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.42946943 0.00002925 0.00001395 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.42915484 0.00257834 0.00283088 0.00000730 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.42462010 0.00284262 0.00305423 0.00000868 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.37870073 0.00046939 0.00045679 0.00000021 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.37669427 0.00001467 0.00001157 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.37530740 -0.00008360 -0.00006995 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.37011455 -0.00408388 -0.00452909 0.00001850 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.54197684 -0.00008708 -0.00014601 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.53286795 -0.00232524 -0.00250652 0.00000583 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.48729842 -0.00065534 -0.00067126 0.00000044 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.48263920 -0.00023974 -0.00034407 0.00000008 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.48232069 0.00020563 0.00023561 0.00000005 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.47869965 -0.00001403 -0.00001302 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.47838506 0.00352041 0.00398069 0.00001401 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47385032 -0.00111138 -0.00119130 0.00000132 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.42793095 -0.00034274 -0.00028707 0.00000010 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.42592449 -0.00007875 -0.00007133 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.42453762 0.00018280 0.00023185 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.41934477 0.00276330 0.00309571 0.00000855 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21442125 -0.00001003 0.00000676 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.22353014 0.00001238 -0.00000928 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.26909968 0.00035619 -0.00035874 -0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.004 0.27375890 -0.00040658 0.00038018 -0.00000015 VJTIM 2 Mu2.0005 In2.005 In1.004 0.27407740 0.00003537 -0.00010500 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.004 0.27769845 -0.00027302 0.00021697 -0.00000006 VJTIM 2 Mu2.0007 In2.005 In1.004 0.27801304 -0.00039691 0.00039250 -0.00000016 VJTIM 2 Mu2.0008 In2.005 In1.004 0.28254777 0.00055570 -0.00056192 -0.00000031 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19773210 0.00017276 -0.00018242 -0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.005 0.20684099 -0.00009039 0.00009755 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.005 0.25241052 -0.00025063 0.00021887 -0.00000005 VJTIM 2 Mu2.0004 In2.005 In1.005 0.25706975 -0.00051276 0.00051260 -0.00000026 VJTIM 2 Mu2.0005 In2.005 In1.005 0.25738825 0.00023667 -0.00022876 -0.00000005 VJTIM 2 Mu2.0006 In2.005 In1.005 0.26100930 -0.00000666 0.00001764 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.005 0.26132389 0.00025405 -0.00021704 -0.00000006 VJTIM 2 Mu2.0008 In2.005 In1.005 0.26585862 0.00186789 -0.00199598 -0.00000373 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.37022268 -0.00003865 -0.00004265 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.36111378 0.00003454 0.00003212 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.31554425 0.00074653 0.00081863 0.00000061 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.31088503 -0.00070265 -0.00055687 0.00000039 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.31056653 0.00019294 0.00060460 0.00000012 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.30694548 -0.00130459 -0.00057975 0.00000076 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.30663089 -0.00095955 -0.00096401 0.00000093 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.30209616 0.00112296 0.00109480 0.00000123 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.25617679 -0.00006261 -0.00002875 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.25417032 0.00012872 -0.00019850 -0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.25278345 -0.00113957 -0.00052221 0.00000060 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.24759060 0.00014172 0.00011351 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42939756 0.00039101 0.00034396 0.00000013 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.42028867 -0.00096371 -0.00113372 0.00000109 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.37471914 0.00085240 0.00088958 0.00000076 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.37005992 0.00103161 0.00102280 0.00000106 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.36974141 -0.00063852 -0.00064771 0.00000041 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.36612037 0.00013497 0.00017596 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.36580578 -0.00149538 -0.00170737 0.00000255 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.36127104 -0.00639267 -0.00724754 0.00004633 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.31535167 0.00046193 0.00036119 0.00000017 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.31334521 0.00001303 0.00000746 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.31195834 0.00006451 0.00009326 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.30676549 -0.00419312 -0.00464432 0.00001947 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51425189 0.00000804 0.00000310 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.50514300 -0.00000015 0.00001112 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.45957347 -0.00034351 -0.00037754 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.45491425 0.00028232 0.00027653 0.00000008 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.45459574 -0.00011111 -0.00016921 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.45097469 0.00004344 -0.00004504 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.45066010 0.00041201 0.00043077 0.00000018 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.44612537 -0.00040696 -0.00039887 0.00000016 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.40020600 0.00001284 0.00001002 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.39819954 0.00004830 0.00009640 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.39681266 0.00014296 0.00006409 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.39161982 -0.00001439 -0.00000334 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.54123342 0.00010284 0.00016150 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.53212452 0.00205844 0.00220682 0.00000454 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.48655499 0.00021130 0.00028395 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.48189577 0.00035685 0.00031540 0.00000011 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.48157726 -0.00005917 -0.00005891 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.47795622 -0.00003059 -0.00000630 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.47764163 0.00126313 0.00140645 0.00000178 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.47310689 -0.00332489 -0.00372908 0.00001240 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.42718752 0.00035639 0.00030047 0.00000011 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.42518106 -0.00003833 -0.00003894 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.42379419 0.00003829 0.00007910 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.41860134 -0.00307035 -0.00343500 0.00001055 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59046363 0.00036671 0.00032329 0.00000012 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.58135474 0.00195869 0.00227267 0.00000445 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.53578521 0.00035679 0.00042909 0.00000015 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.53112599 0.00036957 0.00045175 0.00000017 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.53080748 -0.00015884 -0.00019457 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.52718643 0.00001657 0.00002650 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.52687184 0.00135531 0.00163654 0.00000222 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.52233711 0.00103098 0.00125633 0.00000130 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.47641774 -0.00003146 0.00006589 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.47441128 -0.00000583 -0.00000060 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.47302440 0.00004917 0.00006173 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.46783156 0.00159337 0.00180471 0.00000288 VJTIM 2 Mu2.0001 In2.006 In1.004 0.18286853 0.00009196 -0.00005553 -0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.004 0.19197743 -0.00002354 0.00001550 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.23754696 -0.00072593 0.00070550 -0.00000051 VJTIM 2 Mu2.0004 In2.006 In1.004 0.24220618 -0.00062549 0.00060779 -0.00000038 VJTIM 2 Mu2.0005 In2.006 In1.004 0.24252469 0.00028990 -0.00028056 -0.00000008 VJTIM 2 Mu2.0006 In2.006 In1.004 0.24614573 0.00002368 -0.00002204 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.004 0.24646032 0.00075911 -0.00075616 -0.00000057 VJTIM 2 Mu2.0008 In2.006 In1.004 0.25099506 0.00082471 -0.00082597 -0.00000068 VJTIM 2 Mu2.0009 In2.006 In1.004 0.29691443 -0.00010918 0.00011120 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.004 0.29892089 -0.00000798 0.00000768 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16617938 -0.00003722 0.00003200 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.17528827 0.00003545 -0.00003166 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.22085781 0.00055606 -0.00051022 -0.00000028 VJTIM 2 Mu2.0004 In2.006 In1.005 0.22551703 -0.00037153 0.00034074 -0.00000013 VJTIM 2 Mu2.0005 In2.006 In1.005 0.22583553 0.00015082 -0.00014775 -0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.005 0.22945658 -0.00005991 0.00005610 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.005 0.22977117 -0.00058564 0.00055125 -0.00000032 VJTIM 2 Mu2.0008 In2.006 In1.005 0.23430590 0.00044809 -0.00042563 -0.00000019 VJTIM 2 Mu2.0009 In2.006 In1.005 0.28022527 -0.00001727 0.00001758 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.005 0.28223173 0.00000251 -0.00000310 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.005 0.28361861 -0.00001570 0.00001804 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.005 0.28881146 0.00000551 -0.00000501 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.40177539 -0.00028591 -0.00032690 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.39266650 0.00027340 0.00030197 0.00000008 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.34709697 -0.00146807 -0.00169468 0.00000249 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.34243775 -0.00113285 -0.00127790 0.00000145 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.34211924 0.00053112 0.00058943 0.00000031 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.33849819 0.00006534 0.00004912 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.33818360 0.00176093 0.00196871 0.00000347 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.33364887 0.00176745 0.00192079 0.00000339 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.28772950 -0.00022876 -0.00022204 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.28572304 -0.00001754 -0.00001363 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.28433616 0.00002982 0.00002072 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.27914332 0.00044481 0.00044252 0.00000020 VJTIM 2 Mu2.0001 In2.006 In1.007 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Mu2.0002 In2.006 In1.008 -0.53669572 0.00012192 0.00008438 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.49112618 0.00053619 0.00061466 0.00000033 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.48646696 0.00042588 0.00047550 0.00000020 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.48614846 -0.00019638 -0.00021802 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.48252741 -0.00001662 -0.00001548 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.48221282 -0.00058567 -0.00065440 0.00000038 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.47767809 -0.00058735 -0.00064638 0.00000038 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.43175872 0.00007083 0.00006867 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.42975226 0.00000447 0.00000407 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.42836538 -0.00000564 -0.00000461 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.42317253 -0.00005622 -0.00004679 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57278613 -0.00000501 -0.00002103 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.56367724 -0.00004835 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0.00051364 0.00000020 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.45441626 -0.00020223 -0.00025373 0.00000005 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.45079522 -0.00007032 -0.00005250 0.00000000 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.45048063 -0.00121809 -0.00142003 0.00000173 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.44594589 -0.00202138 -0.00225432 0.00000456 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.40002652 -0.00093723 -0.00123496 0.00000116 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.39802006 -0.00001113 -0.00001370 0.00000000 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.39663319 0.00003250 0.00003534 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.39144034 0.00222249 0.00287957 0.00000640 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.52295572 0.00021795 0.00024818 0.00000005 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.51384683 -0.00075114 -0.00080951 0.00000061 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.46827730 -0.00017324 -0.00025413 0.00000004 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.46361807 -0.00044940 -0.00051348 0.00000023 VJTIM 2 Mu2.0005 In4.002 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0.00000428 VJTIM 2 Mu2.0008 In4.003 In3.006 -0.46645799 0.00301203 0.00348597 0.00001050 VJTIM 2 Mu2.0009 In4.003 In3.006 -0.42053862 -0.00008595 0.00012604 -0.00000001 VJTIM 2 Mu2.0010 In4.003 In3.006 -0.41853216 -0.00006785 -0.00008029 0.00000001 VJTIM 2 Mu2.0011 In4.003 In3.006 -0.41714529 -0.00026202 -0.00028205 0.00000007 VJTIM 2 Mu2.0012 In4.003 In3.006 -0.41195244 -0.01239874 -0.01455559 0.00018047 VJTIM 2 Mu2.0001 In4.003 In3.007 -0.56003317 0.00001254 0.00001204 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.007 -0.55092427 -0.00004180 -0.00005257 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.007 -0.50535474 -0.00015626 -0.00015745 0.00000002 VJTIM 2 Mu2.0004 In4.003 In3.007 -0.50069552 0.00012587 0.00019579 0.00000002 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.50037702 0.00001878 0.00014654 0.00000000 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.49675597 -0.00063895 -0.00018067 0.00000012 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.49644138 0.00022394 0.00027392 0.00000006 VJTIM 2 Mu2.0008 In4.003 In3.007 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Mu3.0007 In3.004 In1.006 -0.16761815 0.00001695 0.00001653 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.006 -0.16390661 0.00062694 0.00053431 0.00000033 VJTIM 3 Mu3.0009 In3.004 In1.006 -0.15079206 -0.00052208 -0.00045342 0.00000024 VJTIM 3 Mu3.0010 In3.004 In1.006 -0.13944389 -0.00063262 -0.00046170 0.00000029 VJTIM 3 Mu3.0011 In3.004 In1.006 -0.11291581 0.00095773 0.00062326 0.00000060 VJTIM 3 Mu3.0012 In3.004 In1.006 -0.11130973 -0.00014770 -0.00009834 0.00000001 VJTIM 3 Mu3.0013 In3.004 In1.006 -0.10971851 0.00002940 0.00001342 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.007 -0.35002383 -0.00005088 -0.00006963 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.007 -0.30989668 -0.00002291 0.00000009 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.007 -0.29069912 0.00003266 0.00001097 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.007 -0.24873533 0.00024527 0.00028486 0.00000007 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.24744997 0.00057878 0.00057424 0.00000033 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.22924364 -0.00053195 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In3.004 In1.008 -0.31409797 0.00000109 0.00000259 0.00000000 VJTIM 3 Mu3.0007 In3.004 In1.008 -0.31164737 -0.00000308 -0.00000500 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.008 -0.30793583 -0.00011277 -0.00014984 0.00000002 VJTIM 3 Mu3.0009 In3.004 In1.008 -0.29482128 0.00032969 0.00037169 0.00000012 VJTIM 3 Mu3.0010 In3.004 In1.008 -0.28347311 0.00015830 0.00018763 0.00000003 VJTIM 3 Mu3.0011 In3.004 In1.008 -0.25694502 -0.00036019 -0.00040483 0.00000015 VJTIM 3 Mu3.0012 In3.004 In1.008 -0.25533895 0.00006197 0.00006845 0.00000000 VJTIM 3 Mu3.0013 In3.004 In1.008 -0.25374772 0.00000901 0.00000871 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.009 -0.46185968 0.00004357 0.00006141 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.009 -0.42173253 -0.00012229 -0.00016746 0.00000002 VJTIM 3 Mu3.0003 In3.004 In1.009 -0.40253497 0.00016387 0.00022326 0.00000004 VJTIM 3 Mu3.0004 In3.004 In1.009 -0.36057118 -0.00035854 -0.00042327 0.00000015 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.35928582 0.00041065 0.00043908 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0.00022165 0.00000004 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.50686851 0.00203730 0.00221998 0.00000452 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.49375396 0.00050947 0.00058660 0.00000030 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.48240579 -0.00009871 -0.00013864 0.00000001 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.45587771 0.00004653 0.00004907 0.00000000 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.45427163 -0.00015209 -0.00015702 0.00000002 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.45268041 -0.00010129 -0.00010357 0.00000001 VJTIM 3 Mu3.0001 In4.003 In2.002 0.17289701 -0.00013361 0.00011747 -0.00000002 VJTIM 3 Mu3.0002 In4.003 In2.002 0.21302417 -0.00011681 0.00012713 -0.00000001 VJTIM 3 Mu3.0003 In4.003 In2.002 0.23222173 0.00004688 -0.00003516 0.00000000 VJTIM 3 Mu3.0004 In4.003 In2.002 0.27418551 -0.00009659 0.00016110 -0.00000002 VJTIM 3 Mu3.0005 In4.003 In2.002 0.27547087 -0.00067195 0.00065885 -0.00000044 VJTIM 3 Mu3.0006 In4.003 In2.002 0.29367720 -0.00006421 0.00007087 0.00000000 VJTIM 3 Mu3.0007 In4.003 In2.002 0.29612781 0.00002594 -0.00001980 0.00000000 VJTIM 3 Mu3.0008 In4.003 In2.002 0.29983934 -0.00012735 0.00012855 -0.00000002 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.45472955 0.00011535 0.00011388 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.003 -0.41460240 -0.00009478 -0.00002576 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.003 -0.39540483 -0.00001685 -0.00001681 0.00000000 VJTIM 3 Mu3.0004 In4.003 In2.003 -0.35344105 -0.00068298 -0.00087707 0.00000060 VJTIM 3 Mu3.0005 In4.003 In2.003 -0.35215569 0.00451815 0.00502229 0.00002269 VJTIM 3 Mu3.0006 In4.003 In2.003 -0.33394936 -0.00006066 -0.00005445 0.00000000 VJTIM 3 Mu3.0007 In4.003 In2.003 -0.33149876 0.00006628 0.00006180 0.00000000 VJTIM 3 Mu3.0008 In4.003 In2.003 -0.32778722 0.00018828 0.00020974 0.00000004 VJTIM 3 Mu3.0009 In4.003 In2.003 -0.31467267 -0.00047893 -0.00023356 0.00000011 VJTIM 3 Mu3.0010 In4.003 In2.003 -0.30332450 -0.00047865 -0.00002287 0.00000001 VJTIM 3 Mu3.0011 In4.003 In2.003 -0.27679641 0.00034629 0.00041597 0.00000014 VJTIM 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0.00002834 0.00003054 0.00000000 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.38586092 -0.00002310 -0.00001676 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.38426969 -0.00000502 -0.00000153 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.61388692 0.00005981 0.00008946 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.57375976 0.00007491 0.00026840 0.00000002 VJTIM 3 Mu3.0003 In4.003 In2.005 -0.55456220 0.00028155 0.00025714 0.00000007 VJTIM 3 Mu3.0004 In4.003 In2.005 -0.51259842 -0.00099692 -0.00095534 0.00000095 VJTIM 3 Mu3.0005 In4.003 In2.005 -0.51131306 0.00612682 0.00658597 0.00004035 VJTIM 3 Mu3.0006 In4.003 In2.005 -0.49310673 0.00051801 0.00051882 0.00000027 VJTIM 3 Mu3.0007 In4.003 In2.005 -0.49065612 -0.00011823 -0.00013633 0.00000002 VJTIM 3 Mu3.0008 In4.003 In2.005 -0.48694459 -0.00076898 -0.00085467 0.00000066 VJTIM 3 Mu3.0009 In4.003 In2.005 -0.47383004 -0.00017678 -0.00003741 0.00000001 VJTIM 3 Mu3.0010 In4.003 In2.005 -0.46248187 -0.00007599 0.00036721 -0.00000003 VJTIM 3 Mu3.0011 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0.00000000 VJTIM 3 Mu3.0011 In4.003 In2.006 -0.46750650 0.00002283 0.00002456 0.00000000 VJTIM 3 Mu3.0012 In4.003 In2.006 -0.46590042 -0.00007732 -0.00008343 0.00000001 VJTIM 3 Mu3.0013 In4.003 In2.006 -0.46430920 -0.00002122 -0.00002286 0.00000000 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.30273783 0.00003259 -0.00000019 0.00000000 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.29393258 0.00002124 0.00002225 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.24809694 -0.00020536 -0.00023598 0.00000005 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.24352103 0.00020518 0.00023473 0.00000005 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.24098792 0.00037138 0.00031727 0.00000012 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.23941010 -0.00063548 -0.00063826 0.00000041 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.23862501 0.00000583 -0.00001392 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.003 -0.23470665 -0.00054878 -0.00053178 0.00000029 VJTIM 4 Mu4.0009 In3.004 In2.003 -0.18885022 0.00088675 0.00084334 0.00000075 VJTIM 4 Mu4.0010 In3.004 In2.003 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0.00013756 0.00018120 0.00000002 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.28282103 -0.00057723 -0.00013540 0.00000008 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.28124321 -0.00061638 -0.00056316 0.00000035 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.28045812 -0.00008179 -0.00014083 0.00000001 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.27653976 -0.00052178 -0.00044749 0.00000023 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.23068333 0.00058343 0.00070470 0.00000041 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.22815604 -0.00375384 -0.00196595 0.00000738 VJTIM 4 Mu4.0011 In4.003 In1.006 -0.22592083 0.00049645 0.00068095 0.00000034 VJTIM 4 Mu4.0012 In4.003 In1.006 -0.22204418 0.00025398 0.00021097 0.00000005 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.40374583 0.00011000 0.00007002 0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.39494058 0.00067842 0.00083285 0.00000057 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.34910494 0.00021173 0.00013484 0.00000003 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.34452903 -0.00016380 -0.00035100 0.00000006 VJTIM 4 Mu4.0005 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-0.00012534 -0.00000002 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28785868 -0.00089333 0.00111907 -0.00000100 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27622989 -0.00044983 0.00056578 -0.00000025 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29707863 0.00118639 -0.00151638 -0.00000180 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26454851 -0.00020351 0.00025080 -0.00000005 VJAIP 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29652681 -0.00043400 0.00056558 -0.00000025 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28222601 -0.00012294 0.00016260 -0.00000002 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23299579 -0.00012806 0.00014440 -0.00000002 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28757392 0.00054728 -0.00074099 -0.00000041 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26497410 0.00121924 -0.00153285 -0.00000187 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27777536 0.00015603 -0.00019139 -0.00000003 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29497897 -0.00017078 0.00022403 -0.00000004 VJAIP 2 Mu2.0001 Se2.009 In1.010 In1.010 0.29649710 0.00026188 -0.00033875 -0.00000009 VJAIP 2 Mu2.0001 Se2.009 In2.005 In2.005 0.29661678 0.00091820 -0.00119536 -0.00000110 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26506407 0.00120863 -0.00152174 -0.00000184 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23351135 0.00179373 -0.00210772 -0.00000378 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.28808948 -0.00039361 0.00054084 -0.00000021 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28004718 0.00087061 -0.00110664 -0.00000096 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27116388 -0.00015457 0.00020257 -0.00000003 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27726794 0.00016121 -0.00016585 -0.00000003 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24571522 -0.00001129 0.00001297 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28731245 0.00104428 -0.00135212 -0.00000141 VJAIP 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29785827 0.00025044 -0.00032460 -0.00000008 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28017546 -0.00040579 0.00047071 -0.00000019 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28096154 0.00002643 -0.00003887 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26933275 -0.00001284 0.00000569 0.00000000 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28069102 0.00074717 -0.00095850 -0.00000072 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28305476 0.00004590 -0.00005620 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.28317444 -0.00004398 0.00005593 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25162172 0.00007551 -0.00009167 -0.00000001 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29321895 0.00007587 -0.00007844 -0.00000001 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.22006901 -0.00000394 0.00000422 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.27287459 0.00009987 -0.00012208 -0.00000001 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.27863911 -0.00000830 0.00001013 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.26166623 0.00008468 -0.00011824 -0.00000001 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.29489399 -0.00000051 0.00000043 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.29289489 -0.00001107 0.00001329 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29306080 -0.00008040 0.00008370 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27299375 -0.00002108 0.00003429 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29566316 0.00013358 -0.00018481 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26411044 -0.00002202 0.00002016 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29608875 0.00015145 -0.00021206 -0.00000003 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27021450 -0.00039832 0.00046596 -0.00000019 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23866179 0.00000681 -0.00000711 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29305398 0.00000992 -0.00001316 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27064010 0.00069915 -0.00089735 -0.00000063 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28344136 -0.00001399 0.00001890 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29080484 -0.00010851 0.00014867 -0.00000002 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29132040 -0.00024046 0.00031203 -0.00000008 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27309380 -0.00007849 0.00010263 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29077131 -0.00006736 0.00008052 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24154109 -0.00006872 0.00008344 -0.00000001 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29593328 -0.00012550 0.00015385 -0.00000002 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28313831 0.00006995 -0.00007072 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28309985 0.00007408 -0.00007899 -0.00000001 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25154713 -0.00008243 0.00011268 -0.00000001 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29140691 0.00030679 -0.00039675 -0.00000012 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24292012 -0.00026332 0.00029772 -0.00000008 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.29698278 0.00000118 -0.00000147 0.00000000 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27489843 0.00060728 -0.00074029 -0.00000045 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28769969 0.00030015 -0.00036029 -0.00000011 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27486872 -0.00060338 0.00073173 -0.00000044 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28707259 0.00026132 -0.00026970 -0.00000007 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28785868 -0.00131658 0.00163325 -0.00000215 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27622989 -0.00065632 0.00081775 -0.00000054 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29707863 0.00176243 -0.00219680 -0.00000387 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26454851 0.00000856 -0.00000736 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29652681 0.00002964 -0.00003653 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28222601 0.00027459 -0.00035931 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23299579 0.00024611 -0.00027779 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28757392 0.00005289 -0.00006565 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26497410 0.00053016 -0.00065459 -0.00000035 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27777536 -0.00028734 0.00034640 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29497897 0.00015548 -0.00021393 -0.00000003 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26506407 0.00052681 -0.00065300 -0.00000034 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28004718 0.00128144 -0.00161486 -0.00000207 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27116388 -0.00022308 0.00028989 -0.00000006 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27726794 0.00025305 -0.00027352 -0.00000007 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24571522 -0.00001590 0.00001775 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28731245 0.00154858 -0.00194989 -0.00000302 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29785827 0.00032452 -0.00042688 -0.00000014 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28017546 -0.00011444 0.00013312 -0.00000002 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28096154 0.00004216 -0.00005607 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26933275 0.00001983 -0.00002249 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28069102 -0.00111264 0.00139313 -0.00000155 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25162172 0.00000486 -0.00000555 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29321895 -0.00001132 0.00001418 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29306080 0.00001304 -0.00001673 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27299375 -0.00004804 0.00006454 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29566316 0.00001403 -0.00002512 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26411044 0.00000608 -0.00000469 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29608875 -0.00023774 0.00033713 -0.00000008 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27021450 -0.00010132 0.00011779 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23866179 0.00000547 -0.00000626 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29305398 -0.00000294 0.00000364 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27064010 -0.00104362 0.00130855 -0.00000137 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28344136 -0.00000370 0.00000438 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29080484 -0.00001397 0.00002026 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29132040 0.00036322 -0.00048256 -0.00000018 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27309380 -0.00000180 0.00000302 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29077131 0.00001482 -0.00002445 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24154109 -0.00000464 0.00000508 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29593328 -0.00001081 0.00001452 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28313831 -0.00000574 0.00000718 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28309985 -0.00001548 0.00001935 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9920 1.9913 1.9900 1.9891 1.9849 1.9845 1.9782 1.9764 1.9735 1 FE 1s 0.5832 -0.0976 -0.0003 0.1037 0.0003 -0.0096 -0.1202 -0.0014 -0.1115 0.0025 2 FE 1s 1.0303 -0.1860 -0.0006 0.1902 0.0005 -0.0174 -0.2193 -0.0028 -0.2276 0.0052 3 FE 1s 0.6665 -0.1195 -0.0001 0.1687 0.0002 -0.0190 -0.2381 -0.0022 -0.1588 0.0035 4 FE 1s 0.0719 0.1550 0.0005 -0.0945 -0.0004 0.0044 0.0542 0.0017 0.2186 -0.0045 5 FE 1s -0.0119 -0.0202 -0.0001 -0.0069 -0.0001 0.0011 0.0155 -0.0001 -0.0574 0.0011 6 FE 1s 0.0064 -0.0087 -0.0001 -0.0145 0.0002 0.0036 0.0447 0.0002 0.0050 -0.0001 7 FE 2px 0.0000 0.0000 0.0600 -0.0006 0.1148 -0.0897 0.0067 -0.0106 0.0006 0.0212 8 FE 2px 0.0000 0.0001 0.3938 -0.0041 0.7593 -0.6011 0.0450 -0.0728 0.0043 0.1458 9 FE 2px 0.0000 -0.0001 0.2164 -0.0020 0.3757 -0.3421 0.0258 -0.0199 0.0015 0.0592 10 FE 2px 0.0001 -0.0008 0.0678 -0.0012 0.0469 0.1143 -0.0094 0.0153 -0.0012 -0.0536 11 FE 2px 0.0001 -0.0001 0.0341 -0.0017 0.1456 0.2594 -0.0212 -0.0632 0.0013 0.0180 12 FE 2pz -0.0001 -0.0744 -0.0019 -0.1158 -0.0003 -0.0061 -0.0698 0.0003 0.0386 -0.0009 13 FE 2pz -0.0002 -0.4891 -0.0126 -0.7667 -0.0023 -0.0411 -0.4700 0.0019 0.2642 -0.0059 14 FE 2pz -0.0073 -0.2637 -0.0066 -0.3868 -0.0013 -0.0248 -0.2891 0.0008 0.1199 -0.0027 15 FE 2pz 0.0183 -0.0978 -0.0010 -0.0764 0.0013 0.0206 0.2594 -0.0006 -0.0781 0.0018 16 FE 2pz 0.0262 -0.0111 -0.0005 -0.0681 0.0004 0.0134 0.1707 0.0001 0.0142 -0.0002 17 FE 3d0 0.0080 0.0090 -0.0002 0.0020 -0.0005 -0.0010 0.0041 -0.0009 0.0527 -0.0032 18 FE 3d0 0.0085 0.0068 -0.0001 -0.0028 -0.0002 0.0008 0.0183 -0.0003 0.0278 -0.0014 19 FE 3d0 0.0043 0.0006 -0.0002 -0.0220 -0.0003 0.0015 0.0198 0.0003 -0.0055 0.0002 20 FE 3d1+ 0.0001 0.0005 -0.0354 0.0000 0.0512 0.0665 -0.0055 -0.0693 0.0039 0.1316 21 FE 3d1+ 0.0000 0.0005 -0.0227 -0.0003 0.0600 0.0827 -0.0067 -0.0535 0.0022 0.0672 22 FE 3d1+ 0.0001 -0.0001 0.0219 -0.0009 0.0934 0.1685 -0.0139 -0.0499 0.0014 0.0421 23 FE 3d2+ 0.0001 -0.0002 0.0145 0.0002 -0.0381 -0.0450 0.0036 -0.0777 -0.0006 -0.0683 24 FE 3d2+ 0.0002 -0.0004 0.0076 0.0005 -0.0393 -0.0524 0.0039 -0.0526 -0.0006 -0.0363 25 FE 3d2+ -0.0002 -0.0001 -0.0152 0.0012 -0.1056 -0.1890 0.0154 0.0422 -0.0021 -0.0637 26 FE 4f0 -0.0003 0.0000 0.0001 -0.0016 0.0006 0.0009 -0.0016 -0.0002 0.0002 0.0002 27 FE 4f1+ -0.0001 0.0000 0.0007 0.0002 -0.0014 0.0014 -0.0007 0.0008 -0.0001 -0.0034 28 FE 4f2+ 0.0001 -0.0001 -0.0020 -0.0004 -0.0002 -0.0012 0.0009 0.0035 0.0001 0.0027 29 FE 4f3+ 0.0001 0.0015 0.0001 0.0000 0.0001 -0.0002 -0.0008 0.0000 0.0008 0.0000 30 H1 1s 0.0002 0.0391 0.0652 -0.0497 -0.0682 -0.0153 -0.0062 0.0004 -0.1263 0.2005 31 H1 1s 0.0004 -0.0105 0.0140 -0.0196 0.0381 0.0891 0.0286 -0.0114 -0.0527 0.0940 32 H2 1s 0.0004 0.0808 -0.0650 -0.0990 0.0672 0.0133 -0.0162 -0.0041 -0.2667 -0.1910 33 H2 1s 0.0007 -0.0205 -0.0146 -0.0379 -0.0377 -0.0808 0.0783 0.0104 -0.1122 -0.0899 34 O1 1s -0.0317 -0.2063 -0.3223 0.1277 0.1695 -0.0251 0.0545 0.0290 0.0005 0.0365 35 O1 1s 0.0366 0.2384 0.3921 -0.1468 -0.1546 0.1053 -0.0673 -0.0800 0.0111 -0.0751 36 O1 2px -0.0161 -0.0208 -0.0176 -0.0410 -0.0558 -0.0352 0.0093 0.0040 -0.2586 0.4070 37 O1 2px -0.0159 -0.0184 -0.0376 -0.0219 -0.0561 -0.0708 -0.0098 0.0103 -0.2042 0.3321 38 O1 2px 0.0004 0.0205 -0.0125 -0.0027 -0.0803 -0.1299 -0.0187 0.0192 -0.0117 0.0497 39 O23 1s -0.0635 -0.4250 0.3186 0.2488 -0.1645 0.0377 0.1020 -0.0287 -0.0002 -0.0359 40 O23 1s 0.0735 0.4921 -0.3880 -0.2848 0.1495 -0.1198 -0.1083 0.0794 0.0248 0.0736 41 O23 2px 0.0162 0.0207 0.0429 0.0414 0.0068 0.0242 -0.0098 0.7081 0.2668 0.2288 42 O23 2px 0.0161 0.0188 0.0184 0.0229 -0.0093 -0.0221 0.0161 0.5959 0.2112 0.1921 43 O23 2px -0.0006 -0.0204 -0.0317 0.0055 -0.1680 -0.2958 0.0532 0.1718 0.0107 0.0053 44 O23 2py 0.0280 0.0370 -0.0437 0.0727 -0.0685 -0.0563 -0.0055 -0.3953 0.4758 0.3152 45 O23 2py 0.0277 0.0334 -0.0529 0.0401 -0.0592 -0.0650 0.0330 -0.3249 0.3769 0.2553 46 O23 2py -0.0006 -0.0354 0.0036 0.0059 0.0050 0.0291 0.0487 -0.0758 0.0239 0.0530 47 N1 1s 0.0215 -0.0166 0.0124 -0.0589 0.0546 0.1055 0.1323 -0.0170 0.0034 0.0162 48 N1 2px -0.0459 0.0403 -0.0297 0.1368 -0.1307 -0.2583 -0.3178 0.0370 -0.0049 -0.0402 49 N1 2px -0.0382 0.0349 -0.0670 0.1132 -0.2093 -0.4052 -0.2454 0.0688 0.0008 -0.0421 50 N1 2py -0.0795 0.0698 -0.0558 0.2369 -0.2354 -0.4651 -0.5487 0.0743 -0.0085 -0.0692 51 N1 2py -0.0660 0.0598 -0.0542 0.1943 -0.2439 -0.4706 -0.4436 0.0672 0.0017 -0.0801 52 N1 2pz -0.0638 0.0547 -0.0463 0.1898 -0.1936 -0.3814 -0.4382 0.0528 -0.0093 -0.0570 53 N1 2pz -0.0785 0.0770 -0.0502 0.2354 -0.2110 -0.4219 -0.5435 0.0771 0.0106 -0.0614 54 N2 1s 0.0107 -0.0083 -0.0130 -0.0285 -0.0541 -0.0890 0.0778 0.0174 0.0007 -0.0162 55 N2 2px 0.0456 -0.0401 -0.0659 -0.1323 -0.2667 -0.4524 0.3762 0.0848 0.0002 -0.0800 56 N2 2px 0.0377 -0.0342 -0.0827 -0.1071 -0.3139 -0.5449 0.3236 0.0941 -0.0063 -0.0901 57 N2 2pz -0.0316 0.0271 0.0482 0.0916 0.1919 0.3261 -0.2616 -0.0542 -0.0014 0.0570 58 N2 2pz -0.0390 0.0382 0.0527 0.1142 0.2089 0.3539 -0.3182 -0.0786 0.0090 0.0606 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.8181 1.0329 0.9717 0.0235 0.0200 0.0197 0.0179 0.0136 0.0101 0.0101 1 FE 1s -0.0035 0.0003 0.0000 0.1676 0.0049 0.1109 -0.0015 0.1680 0.0564 -0.1246 2 FE 1s -0.0063 0.0008 0.0001 0.4486 0.0141 0.3238 -0.0044 0.5053 0.1869 -0.4141 3 FE 1s -0.0084 0.0002 0.0000 0.1409 0.0016 0.0142 -0.0006 0.0019 -0.0455 0.1038 4 FE 1s 0.0610 -0.0026 0.0005 -1.2955 -0.0416 -0.8686 0.0136 -1.6086 -0.7151 1.5968 5 FE 1s -0.0108 0.0008 -0.0002 0.2743 0.0116 0.2389 -0.0037 0.4873 0.3470 -0.7807 6 FE 1s -0.0033 -0.0001 0.0000 0.0048 -0.0002 -0.0134 0.0002 -0.0291 -0.0429 0.0966 7 FE 2px 0.0000 -0.0011 0.0024 0.0003 -0.0275 0.0008 0.0040 0.0003 -0.0609 -0.0268 8 FE 2px -0.0001 -0.0084 0.0177 0.0027 -0.2242 0.0064 0.0340 0.0024 -0.5326 -0.2346 9 FE 2px -0.0001 0.0115 -0.0060 -0.0007 0.0817 -0.0024 0.0051 -0.0012 0.3252 0.1437 10 FE 2px 0.0000 -0.0164 -0.0090 -0.0046 0.3333 -0.0105 -0.1274 -0.0039 0.7483 0.3277 11 FE 2px 0.0003 -0.0581 0.0473 0.0002 -0.0842 0.0019 0.0107 -0.0007 0.1057 0.0481 12 FE 2pz 0.0020 0.0000 0.0000 -0.0318 -0.0003 0.0021 0.0001 0.0107 0.0351 -0.0793 13 FE 2pz 0.0148 0.0001 0.0000 -0.2582 -0.0029 0.0131 0.0005 0.0865 0.3048 -0.6886 14 FE 2pz 0.0034 0.0000 0.0001 0.0439 0.0000 -0.0416 0.0002 -0.0729 -0.1976 0.4466 15 FE 2pz -0.0355 0.0002 -0.0001 0.4667 0.0056 0.0455 -0.0013 0.0045 -0.3990 0.9035 16 FE 2pz 0.0127 -0.0002 -0.0001 -0.0187 -0.0004 0.0364 -0.0004 0.0591 0.1072 -0.2388 17 FE 3d0 1.1821 -0.0068 -0.0036 0.6073 -0.0043 -0.5862 0.0022 -0.2762 0.0720 -0.1762 18 FE 3d0 0.4178 -0.0014 -0.0008 -0.7111 0.0072 0.8111 -0.0036 0.4276 -0.1341 0.3247 19 FE 3d0 0.0500 0.0002 0.0001 -0.2572 0.0031 0.2628 -0.0015 0.1088 0.0278 -0.0665 20 FE 3d1+ -0.0004 0.4707 -1.1706 -0.0037 0.1543 -0.0030 0.1143 -0.0015 0.1259 0.0622 21 FE 3d1+ -0.0002 0.1246 -0.3222 0.0033 -0.1072 0.0025 -0.2030 0.0032 -0.2468 -0.1216 22 FE 3d1+ -0.0001 -0.0707 0.0650 0.0039 -0.1568 0.0030 0.0565 -0.0005 -0.0218 -0.0102 23 FE 3d2+ -0.0074 -1.1758 -0.4493 -0.0054 0.1980 0.0007 0.0067 0.0056 -0.4134 -0.1818 24 FE 3d2+ -0.0029 -0.3272 -0.1300 0.0074 -0.2047 -0.0029 0.0393 -0.0088 0.6641 0.2934 25 FE 3d2+ -0.0003 0.0963 -0.0715 0.0010 0.0460 -0.0028 -0.0791 -0.0017 0.2136 0.0913 26 FE 4f0 -0.0029 -0.0001 0.0002 0.0297 0.0001 -0.0149 0.0000 -0.0121 -0.0069 0.0142 27 FE 4f1+ 0.0000 0.0004 -0.0001 -0.0003 0.0032 -0.0001 0.0019 -0.0001 -0.0007 0.0000 28 FE 4f2+ -0.0001 -0.0011 0.0001 0.0003 0.0106 -0.0004 0.0017 -0.0001 -0.0134 -0.0031 29 FE 4f3+ -0.0002 0.0000 0.0000 0.0023 0.0006 -0.0010 0.0000 -0.0056 0.0016 0.0021 30 H1 1s 0.0227 -0.0238 0.0276 -0.0419 -0.0159 0.1710 0.3362 -0.1843 0.0891 -0.0628 31 H1 1s 0.0084 -0.0460 0.0399 0.0824 -0.0524 0.2034 0.4060 -0.1070 0.0771 -0.0365 32 H2 1s 0.0446 0.0234 -0.0277 -0.0859 0.0257 0.3362 -0.3362 -0.3725 0.0234 -0.1940 33 H2 1s 0.0163 0.0461 -0.0400 0.1599 0.0700 0.3967 -0.4067 -0.2173 0.0010 -0.1401 34 O1 1s 0.0066 -0.0520 0.0377 -0.1848 0.1113 -0.0433 0.2297 -0.3670 0.6117 -0.0084 35 O1 1s -0.0326 0.0824 -0.0509 0.1052 -0.0635 -0.1035 -0.1570 -0.0292 0.0534 -0.0417 36 O1 2px 0.0301 -0.0597 0.0572 -0.3020 0.1985 -0.3609 -0.6402 0.2491 0.2019 0.0557 37 O1 2px 0.0404 -0.0651 0.0595 -0.0377 -0.0571 0.0725 0.1496 -0.1121 -0.1075 0.0364 38 O1 2px 0.0196 0.0023 -0.0007 -0.1128 -0.0234 0.0004 0.0257 -0.0848 -0.1883 -0.0042 39 O23 1s 0.0136 0.0516 -0.0377 -0.3657 -0.1203 -0.0775 -0.2235 -0.7277 -0.3082 -0.6970 40 O23 1s -0.0662 -0.0815 0.0510 0.2113 0.0592 -0.2109 0.1575 -0.0581 0.0171 -0.1228 41 O23 2px -0.0292 -0.1001 -0.0773 0.3068 -0.8698 0.3695 -0.5318 -0.2572 0.3064 0.1708 42 O23 2px -0.0400 -0.0924 -0.0727 0.0353 0.5598 -0.0833 0.2296 0.1147 -0.2420 -0.1901 43 O23 2px -0.0201 0.0635 -0.0716 0.1139 0.2770 -0.0058 0.0669 0.0866 -0.2328 -0.1842 44 O23 2py -0.0512 -0.0103 0.1110 0.5040 0.7722 0.5919 -0.4375 -0.4412 0.0098 0.0665 45 O23 2py -0.0695 -0.0207 0.1110 0.0728 -0.3931 -0.1139 0.0407 0.1959 0.1239 -0.0867 46 O23 2py -0.0341 -0.0334 0.0403 0.1994 -0.1789 0.0053 -0.0111 0.1484 0.0189 -0.1265 47 N1 1s -0.0004 -0.0143 0.0138 0.0337 -0.0249 0.0474 -0.0045 0.1041 0.0327 -0.1759 48 N1 2px -0.0024 0.0374 -0.0464 -0.0710 0.0428 -0.1081 -0.0032 -0.2086 -0.0131 0.3071 49 N1 2px 0.0119 0.0921 -0.0696 -0.1006 0.0526 -0.0327 -0.0116 -0.0878 -0.3291 0.0601 50 N1 2py -0.0038 0.0816 -0.0612 -0.1241 0.0987 -0.1863 0.0096 -0.3600 -0.1294 0.4858 51 N1 2py 0.0205 0.1187 -0.1023 -0.1723 0.0655 -0.0580 -0.0775 -0.1556 -0.0843 0.3172 52 N1 2pz 0.0175 0.0619 -0.0576 -0.1485 0.0553 -0.0786 0.0002 -0.2622 -0.1009 0.4670 53 N1 2pz -0.0180 0.1014 -0.0822 -0.0903 0.1114 -0.2207 -0.0451 -0.2477 -0.1756 0.2355 54 N2 1s -0.0004 0.0143 -0.0139 0.0166 0.0273 0.0226 0.0035 0.0519 0.0745 -0.0628 55 N2 2px 0.0015 0.0895 -0.0766 0.0700 0.1173 0.1035 0.0023 0.2082 0.2358 -0.2124 56 N2 2px -0.0125 0.1492 -0.1238 0.0976 0.0899 0.0310 -0.0751 0.0908 -0.0078 -0.2118 57 N2 2pz 0.0094 -0.0619 0.0578 -0.0738 -0.0615 -0.0367 0.0024 -0.1309 -0.1870 0.1756 58 N2 2pz -0.0087 -0.1015 0.0825 -0.0420 -0.1208 -0.1070 0.0486 -0.1251 0.0001 0.1587 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0084 0.0061 0.0036 0.0035 0.0027 0.0026 0.0022 0.0022 0.0020 0.0019 1 FE 1s -0.0021 -0.0004 -0.0047 -0.2317 0.3211 -0.0202 -0.1062 -0.0047 -0.5784 0.0159 2 FE 1s -0.0074 -0.0016 -0.0178 -0.8829 1.3161 -0.0824 -0.4792 -0.0207 -2.5194 0.0712 3 FE 1s 0.0031 0.0007 0.0092 0.4599 -0.9858 0.0608 0.5235 0.0207 2.3657 -0.0736 4 FE 1s 0.0187 0.0029 0.0631 3.1379 -1.5859 0.0941 -0.3321 -0.0013 -1.6466 0.0478 5 FE 1s -0.0088 -0.0004 -0.0290 -1.3979 0.6404 -0.0363 -0.1469 -0.0034 0.5939 -0.0090 6 FE 1s 0.0008 0.0000 0.0020 0.0866 0.0011 0.0000 0.0419 -0.0003 -0.0942 0.0026 7 FE 2px -0.0355 0.0595 -0.0249 0.0004 0.0079 0.1276 0.0007 -0.0097 0.0000 0.0038 8 FE 2px -0.3160 0.5574 -0.2514 0.0040 0.0860 1.4022 0.0075 -0.0973 -0.0004 0.0374 9 FE 2px 0.2457 -0.4742 0.2589 -0.0041 -0.1059 -1.7294 -0.0086 0.1191 -0.0005 -0.0685 10 FE 2px 0.4658 -0.6027 -0.5249 0.0113 0.0370 0.5516 -0.0127 0.5118 0.0056 0.4181 11 FE 2px -0.2180 0.0003 0.3590 -0.0076 0.0050 0.0844 0.0015 -0.0625 0.0013 0.0267 12 FE 2pz -0.0006 0.0001 -0.0005 -0.0189 -0.1253 0.0072 0.0371 0.0007 -0.0650 0.0026 13 FE 2pz -0.0052 0.0008 -0.0055 -0.1971 -1.3618 0.0786 0.4460 0.0080 -0.7810 0.0331 14 FE 2pz 0.0036 -0.0005 0.0062 0.2344 1.6980 -0.0979 -0.5928 -0.0101 1.0720 -0.0410 15 FE 2pz 0.0070 -0.0015 0.0117 0.5908 -0.1157 0.0031 0.6246 0.0053 -1.3634 0.0228 16 FE 2pz -0.0012 0.0004 -0.0054 -0.3274 -0.3057 0.0171 -0.1207 0.0033 0.4293 -0.0124 17 FE 3d0 -0.0028 -0.0041 0.0004 0.0335 -0.1003 0.0064 0.0224 0.0005 0.0433 0.0000 18 FE 3d0 0.0047 0.0067 -0.0004 -0.0533 0.1725 -0.0113 -0.0642 -0.0012 -0.1622 0.0009 19 FE 3d0 -0.0019 0.0003 -0.0047 -0.1790 -0.0868 0.0101 0.0052 -0.0008 0.4637 0.0087 20 FE 3d1+ -0.7514 -0.0620 -0.0071 0.0008 -0.0056 -0.0978 -0.0012 0.0751 0.0010 0.0274 21 FE 3d1+ 1.5097 -0.0684 -0.2800 0.0036 0.0229 0.4023 0.0076 -0.3567 -0.0029 -0.1568 22 FE 3d1+ -0.0415 0.1539 0.0923 0.0000 -0.0227 -0.3514 0.0087 -0.2384 0.0041 -0.1434 23 FE 3d2+ -0.0194 -0.6426 0.0961 -0.0011 0.0095 0.1684 -0.0015 0.0182 -0.0009 0.0110 24 FE 3d2+ -0.1137 1.4109 -0.0503 -0.0006 -0.0300 -0.5296 0.0016 0.0460 0.0027 0.0053 25 FE 3d2+ 0.3202 -0.0830 -0.0144 -0.0002 0.0203 0.3439 -0.0066 0.1116 -0.0044 0.0756 26 FE 4f0 0.0008 -0.0023 0.0003 -0.0224 0.3638 -0.0231 1.3247 0.0213 0.1061 0.0210 27 FE 4f1+ -0.0329 -0.0100 -0.0295 0.0018 0.0022 0.0323 0.0164 -1.2533 0.0078 0.4713 28 FE 4f2+ -0.0002 0.0218 0.0163 0.0017 0.0044 -0.0748 -0.0147 0.3566 0.0167 1.2989 29 FE 4f3+ 0.0015 -0.0024 0.0015 0.0039 0.0349 -0.0163 0.1959 0.0044 -0.2606 -0.0915 30 H1 1s -0.0139 -0.1244 -0.0362 0.0863 -0.0739 -0.1941 0.0498 -0.2205 0.1677 -0.0890 31 H1 1s -0.0296 -0.0866 0.0215 -0.0443 0.0672 -0.1919 0.1171 -0.3081 -0.0664 -0.0708 32 H2 1s 0.0132 0.1249 0.0409 0.1689 -0.1113 0.2048 0.0868 0.2237 0.3242 0.0820 33 H2 1s 0.0286 0.0860 -0.0243 -0.0882 0.1700 0.1770 0.2133 0.3097 -0.1411 0.0723 34 O1 1s -0.0713 -0.1837 -0.3331 -0.0930 0.4895 0.6490 -0.0087 -0.0955 -0.1893 -0.1058 35 O1 1s 0.0626 -0.1294 -0.2919 -0.1279 0.4794 0.6535 0.1042 -0.2285 -0.2868 -0.2532 36 O1 2px -0.1950 -0.0233 -0.0741 -0.0265 0.1008 0.0059 0.0281 -0.1525 0.0128 -0.0663 37 O1 2px -0.0665 0.2246 0.1715 0.0501 -0.1549 0.0152 -0.1950 0.5699 -0.0439 0.2469 38 O1 2px 0.0085 0.1422 -0.1057 0.1324 -0.2929 -0.1079 -0.0442 0.1323 0.1369 -0.0393 39 O23 1s 0.0695 0.1782 0.3297 -0.2005 0.8610 -0.7336 -0.0335 0.0941 -0.3668 0.0924 40 O23 1s -0.0620 0.1218 0.2874 -0.2679 0.8442 -0.7408 0.1765 0.2349 -0.5564 0.2262 41 O23 2px -0.1975 -0.4364 -0.0136 0.0281 -0.0921 0.1470 -0.0226 -0.0421 -0.0115 -0.0087 42 O23 2px 0.1861 0.8394 0.0495 -0.0546 0.1382 -0.3282 0.1770 0.1584 0.0397 0.0425 43 O23 2px 0.2995 0.3957 -0.2445 -0.1255 0.2803 -0.0800 0.0439 0.0156 -0.1444 -0.1552 44 O23 2py -0.1114 0.2246 -0.0761 0.0496 -0.1786 -0.0556 -0.0375 -0.1530 -0.0197 -0.0633 45 O23 2py -0.1852 -0.2284 0.1664 -0.0954 0.2848 0.1678 0.3003 0.5771 0.0683 0.2299 46 O23 2py -0.1673 -0.0648 0.0095 -0.2253 0.4885 -0.1364 0.0733 0.1356 -0.2394 0.0592 47 N1 1s -0.0345 0.0060 -0.1950 0.2572 0.0614 -0.0440 -0.0234 0.0152 -0.0206 0.0041 48 N1 2px 0.1457 0.0146 0.3219 -0.3912 -0.0916 0.1241 0.0117 -0.0321 -0.0101 0.0110 49 N1 2px 0.1591 -0.1137 -0.5844 0.8544 0.0055 -0.1384 0.0155 -0.0201 -0.3636 0.0123 50 N1 2py 0.1342 -0.1153 0.5449 -0.6768 -0.1612 0.1782 0.0214 -0.0505 -0.0179 -0.0146 51 N1 2py 0.4595 -0.3306 -0.9308 1.4767 0.0231 -0.0015 0.0291 0.1263 -0.6293 0.0564 52 N1 2pz 0.1500 -0.0477 0.4363 -0.5832 -0.1500 0.1330 0.0511 -0.0638 -0.0734 -0.0086 53 N1 2pz 0.3109 -0.2646 -0.7768 1.3083 0.2147 -0.0129 0.0010 0.0493 -0.7861 0.0746 54 N2 1s 0.0323 -0.0054 0.2016 0.1229 0.0343 0.0386 -0.0097 -0.0166 -0.0099 -0.0046 55 N2 2px 0.1818 -0.0902 0.6535 0.3727 0.1101 0.1990 -0.0086 -0.0600 0.0108 -0.0126 56 N2 2px 0.4727 -0.3457 -1.1463 -0.8206 -0.0165 -0.0707 -0.0213 0.1006 0.3628 0.0209 57 N2 2pz -0.1440 0.0462 -0.4518 -0.2790 -0.0855 -0.1193 0.0224 0.0646 -0.0374 0.0135 58 N2 2pz -0.3064 0.2644 0.8132 0.6307 0.1054 -0.0079 0.0045 -0.0533 -0.3937 -0.0605 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1428 0.0058 -0.4031 0.0037 0.0024 -0.2501 -0.0028 0.1851 0.0031 -0.1201 2 FE 1s -0.6462 0.0264 -1.8832 0.0176 0.0125 -1.3782 -0.0144 1.0004 0.0176 -0.7218 3 FE 1s 0.6857 -0.0271 1.9605 -0.0190 -0.0156 2.0128 0.0137 -1.1459 -0.0253 1.1054 4 FE 1s -0.2436 0.0169 -0.3932 0.0212 0.0424 -6.1282 -0.0793 4.8009 0.1034 -5.7497 5 FE 1s -0.0336 -0.0062 0.2321 -0.0092 -0.0155 1.4234 0.0525 -2.5940 -0.0406 2.2284 6 FE 1s -0.0208 0.0005 -0.0317 0.0003 -0.0006 0.1730 -0.0009 0.0012 -0.0004 0.0100 7 FE 2px 0.0011 0.0497 0.0004 0.0051 -0.0004 0.0000 -0.0009 0.0000 -0.0062 0.0000 8 FE 2px 0.0139 0.6858 0.0057 0.1449 -0.0827 0.0002 -0.0680 0.0010 -0.1453 -0.0012 9 FE 2px -0.0173 -0.9850 -0.0086 -0.2582 0.2011 -0.0005 0.0723 -0.0025 0.2986 0.0021 10 FE 2px 0.0335 0.6157 0.0158 2.1105 -1.5556 0.0034 0.6150 0.0181 -0.0788 0.0070 11 FE 2px 0.0002 0.0976 -0.0008 -0.1482 -0.1275 0.0004 -0.1801 -0.0034 0.0757 0.0047 12 FE 2pz -0.0098 0.0001 0.0161 -0.0001 -0.0001 -0.0007 -0.0001 0.0059 0.0001 -0.0014 13 FE 2pz -0.1416 0.0017 0.2201 -0.0015 -0.0023 0.0576 0.0019 -0.1285 0.0004 -0.0933 14 FE 2pz 0.1644 -0.0019 -0.3513 0.0021 0.0037 -0.1685 -0.0011 0.1491 -0.0003 0.1477 15 FE 2pz -0.1019 0.0028 -0.1578 -0.0013 -0.0092 2.2752 -0.0113 -0.0525 -0.0231 1.2362 16 FE 2pz 0.1698 0.0012 0.0010 0.0044 0.0126 -1.6364 -0.0165 1.0375 0.0116 -0.4980 17 FE 3d0 -0.0014 0.0006 -0.1592 0.0002 -0.0006 0.1778 -0.0020 0.0645 -0.0001 0.0256 18 FE 3d0 0.0140 -0.0020 0.5368 -0.0013 0.0017 -0.6254 0.0065 -0.2116 0.0010 -0.1501 19 FE 3d0 -0.2320 0.0015 -0.7538 -0.0029 -0.0079 1.2970 0.0134 -0.5823 0.0029 0.2246 20 FE 3d1+ 0.0015 0.0282 0.0024 0.3185 -0.0470 0.0005 0.0272 -0.0002 0.0731 0.0008 21 FE 3d1+ -0.0099 0.0475 -0.0088 -1.4963 0.3922 -0.0031 -0.2911 -0.0021 -0.5208 -0.0068 22 FE 3d1+ -0.0201 0.5654 0.0111 0.7326 0.9471 0.0003 -0.7740 -0.0215 1.1651 0.0065 23 FE 3d2+ 0.0025 -0.0963 -0.0010 -0.0717 0.0015 -0.0020 -0.1510 -0.0029 -0.0425 -0.0004 24 FE 3d2+ -0.0040 0.2229 0.0042 0.5298 -0.1242 0.0078 0.6791 0.0120 0.2736 0.0036 25 FE 3d2+ 0.0095 -0.6807 -0.0069 -0.3909 -0.7038 -0.0210 -1.7238 -0.0216 -0.5538 -0.0043 26 FE 4f0 -0.2012 -0.0054 0.0382 0.0008 -0.0021 -0.1998 0.0003 -0.0168 -0.0010 -0.0271 27 FE 4f1+ 0.0388 -0.3569 -0.0002 0.2156 -0.1341 0.0003 0.1130 0.0034 0.0212 0.0001 28 FE 4f2+ 0.0885 0.2351 0.0004 -0.2784 0.1959 0.0037 -0.0021 0.0001 0.0174 -0.0001 29 FE 4f3+ 1.3566 0.0112 -0.0776 -0.0015 0.0013 -0.0768 0.0022 -0.0935 0.0012 0.0310 30 H1 1s 0.0047 0.6771 -0.5966 -0.4613 -0.5070 0.0401 0.1069 -0.1917 -0.0630 -0.1287 31 H1 1s -0.0158 0.4196 -0.0146 0.1044 1.3439 0.6339 -0.6765 0.4147 -0.9963 1.4770 32 H2 1s 0.0473 -0.6658 -1.2001 0.4721 0.5041 0.0892 -0.0983 -0.4048 0.0628 -0.2599 33 H2 1s -0.0016 -0.4222 -0.0461 -0.1036 -1.3365 1.2537 0.6467 0.8847 0.9366 2.9989 34 O1 1s 0.0461 -0.2757 0.3352 -0.8565 0.4119 0.4476 -0.1083 0.0576 0.6684 -0.4414 35 O1 1s 0.1117 -0.4166 0.5457 -1.4404 0.8480 0.8343 -0.0970 0.1289 1.5925 -0.9076 36 O1 2px 0.0150 0.2715 -0.1409 -0.1981 0.3291 0.1663 -0.1674 0.1907 -0.2642 0.2236 37 O1 2px -0.0763 -0.8742 0.4931 1.0254 -0.9952 -0.8301 0.6718 -0.5228 0.8689 -0.8771 38 O1 2px 0.0617 -0.2142 -0.0038 0.3137 0.2638 -0.7391 0.5507 0.9195 0.4489 -1.0579 39 O23 1s 0.0987 0.2680 0.6930 0.8473 -0.4216 0.8973 0.0939 0.1303 -0.6501 -0.8973 40 O23 1s 0.2612 0.4042 1.1273 1.4256 -0.8664 1.6693 0.0662 0.2844 -1.5578 -1.8511 41 O23 2px -0.0229 0.1704 0.1440 -0.0577 0.2800 -0.1630 0.3414 -0.1879 -0.2978 -0.2316 42 O23 2px 0.1054 -0.5071 -0.4985 0.3166 -0.6313 0.8249 -0.8469 0.5193 0.9036 0.9022 43 O23 2px -0.0714 -0.5716 0.0003 -0.3263 0.7203 0.7392 0.0500 -0.9114 -0.1041 1.0524 44 O23 2py -0.0446 0.2135 0.2481 -0.1999 0.2146 -0.2884 -0.3729 -0.3415 -0.1218 -0.3964 45 O23 2py 0.2002 -0.7106 -0.8602 1.0139 -0.7803 1.4448 1.2079 0.9452 0.4325 1.5503 46 O23 2py -0.1034 0.0819 0.0118 0.5428 -0.1323 1.2958 0.6659 -1.5661 0.5126 1.8425 47 N1 1s -0.0084 -0.0580 0.0285 -0.0280 0.0049 0.0014 -0.0220 -0.0564 -0.0135 0.1030 48 N1 2px -0.0061 0.1401 -0.0683 0.1172 -0.2700 -0.2316 -0.2455 -0.1004 -0.7282 0.1362 49 N1 2px -0.1111 -0.0410 -0.1096 -0.3453 -0.0946 -0.0224 0.4042 0.0902 -0.9142 -0.0358 50 N1 2py -0.0134 0.1425 -0.1199 0.0387 0.2451 -0.3914 0.4838 -0.1567 0.3202 0.2589 51 N1 2py -0.1969 -0.1377 -0.1843 0.2275 -0.2425 -0.0441 -0.3084 0.1454 0.0387 -0.0387 52 N1 2pz -0.0173 0.1679 -0.0759 0.0271 0.1243 0.5190 -0.3179 0.1368 0.3613 -0.2754 53 N1 2pz -0.0486 -0.0534 0.3402 -0.0272 -0.1840 0.0429 -0.0971 0.3336 -0.1540 -0.4681 54 N2 1s -0.0053 0.0570 0.0151 0.0277 -0.0051 0.0010 0.0242 -0.0273 0.0116 0.0517 55 N2 2px 0.0050 0.1896 0.0718 0.0891 0.0736 0.2304 0.2854 0.1036 -0.0808 -0.1514 56 N2 2px 0.1186 -0.1446 0.1060 0.0243 -0.2603 0.0194 -0.0639 -0.0793 -0.4294 0.0158 57 N2 2pz -0.0058 -0.1659 -0.0402 -0.0265 -0.1286 0.2589 0.3068 0.0839 -0.3562 -0.1489 58 N2 2pz -0.0332 0.0519 0.1711 0.0262 0.1822 0.0240 0.0823 0.1719 0.1601 -0.2366 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.0011 -0.0019 -0.2002 0.0005 -0.0866 0.0131 0.0001 -0.0001 -0.0264 -0.0002 2 FE 1s 0.0066 -0.0117 -1.2935 0.0031 -0.6168 -0.1453 0.0022 -0.0007 0.0752 -0.0006 3 FE 1s -0.0090 0.0189 2.2504 -0.0069 1.0333 0.1797 -0.0040 0.0013 -0.1171 0.0012 4 FE 1s 0.0248 -0.0551 -2.6085 0.0261 0.0223 0.6948 0.0033 0.0035 -0.9855 -0.0047 5 FE 1s -0.0128 0.0149 -0.4143 0.0041 0.0899 2.0877 -0.0094 0.0012 -1.8061 -0.0116 6 FE 1s 0.0010 0.0006 0.0368 -0.0011 -0.0994 -0.9366 0.0054 -0.0001 0.5675 0.0028 7 FE 2px 0.0041 -0.0049 -0.0001 -0.0171 0.0003 -0.0003 0.0023 -0.0743 -0.0001 -0.0542 8 FE 2px -0.1886 -0.1371 0.0019 0.1371 -0.0017 0.0003 0.0124 0.0223 0.0001 -0.0072 9 FE 2px 0.3414 0.3341 -0.0039 -0.2984 0.0040 -0.0009 -0.0191 -0.1169 -0.0004 -0.0589 10 FE 2px -0.4997 -1.2476 0.0092 0.4106 -0.0060 0.0045 0.4688 0.4437 0.0040 -0.4281 11 FE 2px -0.6593 -0.9960 -0.0054 -0.7404 0.0086 -0.0045 -0.8739 0.2356 -0.0020 0.3477 12 FE 2pz 0.0000 0.0000 -0.0066 0.0001 0.0052 0.1310 -0.0008 -0.0001 -0.1197 -0.0006 13 FE 2pz -0.0005 0.0006 0.2231 -0.0011 0.0436 -0.1011 0.0001 0.0001 -0.0097 0.0001 14 FE 2pz 0.0011 -0.0023 -0.6611 0.0031 -0.1860 0.3452 -0.0009 -0.0006 -0.1113 -0.0012 15 FE 2pz -0.0042 0.0221 3.0866 -0.0237 0.3701 -2.0082 0.0062 0.0020 1.1180 0.0074 16 FE 2pz 0.0007 -0.0038 0.6337 0.0027 0.9342 2.5774 -0.0192 -0.0023 -0.8921 -0.0018 17 FE 3d0 0.0002 -0.0001 -0.0452 -0.0011 -0.1140 0.0195 -0.0001 -0.0001 -0.0166 -0.0001 18 FE 3d0 -0.0008 0.0001 0.2444 0.0058 0.6394 -0.1181 0.0002 0.0012 0.0538 0.0012 19 FE 3d0 0.0000 -0.0050 -2.1532 -0.0367 -4.6870 1.1410 -0.0021 -0.0137 0.1828 -0.0155 20 FE 3d1+ 0.1091 0.0660 0.0004 0.0340 -0.0006 -0.0001 -0.0418 0.0132 -0.0001 -0.0057 21 FE 3d1+ -0.5012 -0.2388 -0.0010 -0.0794 0.0014 0.0005 0.2190 -0.1049 0.0005 0.0677 22 FE 3d1+ 0.2057 2.4192 -0.0059 0.5039 -0.0064 0.0024 -0.0113 0.6408 0.0027 -0.1371 23 FE 3d2+ 0.0426 0.1470 0.0005 0.1142 -0.0012 -0.0001 0.0138 -0.0416 0.0000 -0.0019 24 FE 3d2+ -0.0601 -0.6760 -0.0027 -0.6223 0.0074 0.0003 -0.0870 0.2071 0.0003 -0.0470 25 FE 3d2+ -0.4363 2.2485 0.0185 3.5610 -0.0465 0.0058 0.3430 0.1192 -0.0004 1.2758 26 FE 4f0 0.0006 -0.0015 -0.1445 0.0015 0.0053 0.0277 -0.0001 -0.0014 -0.0091 0.0003 27 FE 4f1+ 0.0172 -0.0224 0.0011 0.0240 -0.0003 0.0006 0.0271 0.0205 -0.0003 -0.0001 28 FE 4f2+ 0.0078 0.0772 -0.0004 -0.0200 0.0000 0.0006 0.0185 0.0182 0.0000 -0.0128 29 FE 4f3+ -0.0003 0.0005 -0.1547 0.0009 -0.0561 0.0089 0.0001 0.0002 0.0068 -0.0001 30 H1 1s 0.0054 0.1027 0.2753 0.3640 0.3222 0.0165 0.3770 -0.1879 -0.1494 -0.3544 31 H1 1s -0.5854 -0.4881 0.2913 -0.2466 0.0368 -0.6812 -1.6124 0.7904 0.7769 2.0512 32 H2 1s -0.0090 -0.0991 0.5385 -0.3570 0.6547 0.0278 -0.3761 0.1908 -0.3007 0.3521 33 H2 1s 0.5897 0.5107 0.6006 0.2293 0.0794 -1.3440 1.6125 -0.7933 1.5632 -2.0310 34 O1 1s 0.1553 0.5671 0.8130 -0.6617 -0.1177 0.1112 0.0385 -0.0201 0.0130 -0.2482 35 O1 1s 0.4770 1.3936 1.8804 -1.5192 0.0011 0.2550 0.3195 -0.1474 -0.0770 -0.9977 36 O1 2px -0.1284 0.0069 0.2465 0.0967 0.1256 -0.0487 0.0363 -0.0019 0.0080 0.0194 37 O1 2px 0.4737 -0.1924 -1.3985 -0.3570 -0.7330 0.3311 -0.0488 -0.0077 -0.1161 -0.2389 38 O1 2px 0.5465 0.3799 -0.2580 -0.1976 -0.3782 1.0097 1.9563 -0.7729 -0.7515 -2.4610 39 O23 1s -0.1589 -0.5594 1.6467 0.6378 -0.2645 0.2247 -0.0430 0.0184 0.0248 0.2472 40 O23 1s -0.4852 -1.3763 3.8082 1.4739 -0.0660 0.5129 -0.3288 0.1455 -0.1586 0.9934 41 O23 2px 0.2930 -0.1202 -0.2432 0.2109 -0.1297 0.0491 -0.0320 -0.0173 -0.0082 0.0311 42 O23 2px -0.7720 0.5319 1.3895 -0.5275 0.7451 -0.3311 0.1950 0.1295 0.1174 -0.1789 43 O23 2px 1.7689 2.5154 0.2802 2.7864 0.3515 -0.9946 1.2618 -0.8073 0.7558 -0.8397 44 O23 2py -0.3184 0.0705 -0.4272 -0.0064 -0.2203 0.0853 0.0608 0.0070 -0.0133 0.0035 45 O23 2py 0.9917 -0.4943 2.4250 -0.1252 1.2812 -0.5757 -0.1712 -0.0783 0.1994 -0.1639 46 O23 2py -0.4022 -0.9839 0.4421 -1.8322 0.6922 -1.7301 1.5410 -0.4229 1.3162 -2.3309 47 N1 1s 0.0058 0.0087 -0.0488 -0.0734 0.0694 1.0606 0.6137 -0.7333 1.0484 0.7387 48 N1 2px 0.5699 0.5012 0.2500 -0.8330 -0.1960 0.0781 0.3919 0.6281 0.0048 0.1648 49 N1 2px 0.6249 -0.7264 -0.1536 -1.3378 -0.6811 -0.0968 -0.5186 -1.0758 0.1632 -0.3966 50 N1 2py -0.6043 0.0456 0.4487 0.1708 -0.3520 0.1185 -0.4378 -0.7038 0.0010 -0.0089 51 N1 2py -0.7706 0.9094 -0.2485 1.2613 -1.2235 -0.1408 0.8967 0.9894 0.2950 0.2485 52 N1 2pz 0.3567 -0.3874 -0.5286 0.1601 0.6562 0.2129 0.4228 0.2659 0.5113 0.1236 53 N1 2pz 0.3875 -0.6853 -0.0765 0.2001 1.5810 -1.3087 -0.4152 -0.5596 -0.6084 -0.2049 54 N2 1s -0.0065 -0.0082 -0.0239 0.0740 0.0322 0.5265 -0.6278 0.7195 0.5303 -0.7360 55 N2 2px -0.2340 0.2854 -0.2630 -0.2538 0.2067 -0.0740 -0.1817 -0.2945 -0.0061 0.0725 56 N2 2px -0.3563 0.4275 0.1480 0.4455 0.6914 0.0908 0.5143 0.3236 -0.1610 0.0239 57 N2 2pz -0.3520 0.3835 -0.2700 -0.1408 0.3308 0.1001 -0.4275 -0.2719 0.2519 -0.1257 58 N2 2pz -0.3840 0.6803 -0.0468 -0.1676 0.7943 -0.6474 0.4297 0.5771 -0.2970 0.2187 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0389 0.0003 -0.0765 -0.0001 -0.0075 -0.0003 2.4248 -0.1393 2 FE 1s 0.1264 -0.0004 0.0265 0.0002 -0.0598 0.0000 2.4846 -0.1608 3 FE 1s -0.3199 0.0011 -0.1414 -0.0005 0.1000 -0.0004 -1.5521 0.1308 4 FE 1s 2.2871 -0.0080 1.8931 0.0020 -0.1794 0.0009 1.3309 -0.3068 5 FE 1s -0.9947 0.0009 0.7768 0.0031 -0.4701 -0.0010 -0.5585 -1.8982 6 FE 1s 0.2221 -0.0001 -0.2749 -0.0011 0.1620 0.0008 0.1470 1.9300 7 FE 2px -0.0002 0.1090 0.0000 1.7186 0.0122 0.3768 0.0001 -0.0002 8 FE 2px -0.0001 0.0221 -0.0001 1.1700 0.0083 0.2705 0.0001 -0.0002 9 FE 2px 0.0002 0.0996 0.0002 -0.6762 -0.0049 -0.1757 0.0000 0.0001 10 FE 2px -0.0014 -0.5880 -0.0037 -0.0370 0.0001 1.4355 0.0001 -0.0005 11 FE 2px 0.0028 -0.2519 -0.0002 0.8883 0.0062 -3.7070 -0.0003 0.0020 12 FE 2pz -0.0202 0.0004 0.0446 -0.0125 1.7584 -0.0001 -0.0139 0.0080 13 FE 2pz -0.0321 0.0002 0.0110 -0.0086 1.2228 -0.0001 -0.0300 0.0050 14 FE 2pz 0.0797 0.0000 0.0273 0.0052 -0.7526 0.0002 0.0690 -0.0027 15 FE 2pz -0.7473 -0.0002 -0.5082 -0.0040 0.6041 -0.0014 -0.3125 -0.1552 16 FE 2pz -2.2198 0.0074 -1.1521 0.0021 -0.3359 -0.0002 -0.1683 0.2240 17 FE 3d0 0.0031 0.0000 0.0088 0.0000 0.0018 0.0000 -0.0009 0.0005 18 FE 3d0 0.0338 0.0003 -0.1222 -0.0002 0.0336 0.0001 -0.0224 0.0183 19 FE 3d0 -1.6280 -0.0099 2.2865 0.0025 -0.3360 -0.0019 0.2409 -0.3793 20 FE 3d1+ 0.0000 -0.0025 0.0000 -0.0037 0.0000 -0.0091 0.0000 0.0000 21 FE 3d1+ -0.0002 0.0381 0.0004 0.0479 0.0004 0.0284 0.0000 -0.0001 22 FE 3d1+ 0.0003 0.1490 0.0008 -0.1311 -0.0011 0.4255 0.0001 -0.0003 23 FE 3d2+ 0.0000 -0.0018 0.0000 0.0003 0.0000 -0.0003 0.0000 -0.0001 24 FE 3d2+ 0.0003 0.0294 0.0001 -0.0254 -0.0002 0.0109 0.0000 0.0002 25 FE 3d2+ -0.0024 -1.0634 -0.0014 0.4585 0.0036 -0.9732 0.0001 0.0002 26 FE 4f0 0.0005 0.0007 0.0007 -0.0001 -0.0036 0.0003 0.0087 0.0030 27 FE 4f1+ -0.0005 0.0046 0.0005 -0.0047 -0.0001 0.0024 0.0000 0.0000 28 FE 4f2+ 0.0010 0.0034 -0.0003 0.0021 0.0001 -0.0068 0.0000 0.0000 29 FE 4f3+ -0.0126 -0.0007 -0.0010 0.0004 -0.0048 -0.0006 0.0065 0.0024 30 H1 1s 0.1461 -0.1396 0.1926 0.0190 -0.0158 0.0280 -0.0041 -0.0017 31 H1 1s -0.6841 0.6617 -1.3585 0.2988 0.1615 -0.8072 -0.1354 0.0930 32 H2 1s 0.2915 0.1376 0.3918 -0.0184 -0.0320 -0.0281 -0.0080 -0.0026 33 H2 1s -1.3631 -0.6471 -2.7526 -0.3033 0.3171 0.8076 -0.2717 0.1813 34 O1 1s -0.1707 0.1947 0.1517 -0.0746 0.0012 0.1320 -0.0486 0.0312 35 O1 1s -0.3092 0.5130 0.5427 -0.3088 0.0352 0.4763 -0.1384 0.0672 36 O1 2px -0.0193 0.0082 -0.0156 0.0337 -0.0033 -0.0036 -0.0155 -0.0044 37 O1 2px 0.1635 -0.1205 0.2397 -0.1264 -0.0672 0.0962 0.1540 0.0110 38 O1 2px 0.3211 -0.3420 1.5144 -0.7748 -0.2302 2.6864 0.1716 -0.3171 39 O23 1s -0.3437 -0.1968 0.3023 0.0751 0.0042 -0.1333 -0.0973 0.0627 40 O23 1s -0.6249 -0.5200 1.0876 0.3094 0.0776 -0.4793 -0.2767 0.1361 41 O23 2px 0.0192 -0.0148 0.0156 0.0080 0.0036 0.0401 0.0155 0.0044 42 O23 2px -0.1626 0.0408 -0.2413 -0.0103 0.0663 -0.2466 -0.1540 -0.0110 43 O23 2px -0.3220 -0.9331 -1.5357 -0.7074 0.2201 2.8268 -0.1718 0.3119 44 O23 2py 0.0333 0.0178 0.0272 0.0342 0.0064 -0.0271 0.0269 0.0076 45 O23 2py -0.2821 -0.1595 -0.4188 -0.1414 0.1139 0.2527 -0.2668 -0.0192 46 O23 2py -0.5531 0.1624 -2.6523 -0.4930 0.3861 1.4710 -0.2978 0.5430 47 N1 1s 0.6912 -0.0912 0.0558 0.0187 -0.0371 -0.1547 0.0234 0.1593 48 N1 2px 0.2482 -0.9081 -0.1224 0.1218 0.0147 -0.1637 0.0058 0.0449 49 N1 2px -0.5805 2.2450 0.5017 -0.5569 -0.0074 1.1492 0.0614 -0.2856 50 N1 2py 0.4301 0.1189 -0.2053 -0.0353 0.0232 0.0513 0.0099 0.0772 51 N1 2py -1.0064 -0.4985 0.8516 0.1601 -0.0037 -0.0221 0.1064 -0.4937 52 N1 2pz -0.6998 0.4219 0.3447 0.0240 0.0057 -0.1210 0.0095 0.0424 53 N1 2pz 2.6294 -0.8870 -1.3100 -0.1162 0.1691 0.6911 0.0463 -0.1808 54 N2 1s 0.3472 0.0895 0.0264 -0.0184 -0.0188 0.1558 0.0117 0.0797 55 N2 2px -0.2477 -0.3535 0.1174 0.0308 -0.0134 -0.0383 -0.0058 -0.0447 56 N2 2px 0.5783 0.6991 -0.4891 -0.1403 0.0020 0.5580 -0.0612 0.2848 57 N2 2pz -0.3495 -0.4258 0.1692 -0.0240 0.0027 0.1204 0.0047 0.0212 58 N2 2pz 1.3145 0.8968 -0.6480 0.1143 0.0855 -0.6884 0.0232 -0.0899 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9913 1.9891 1.9850 1.9785 1.9779 1.9737 1.0173 0.9641 0.0201 0.0177 1 FE 2py 0.0595 -0.1134 -0.0919 0.0115 0.0003 0.0213 0.0010 0.0024 -0.0275 0.0046 2 FE 2py 0.3900 -0.7503 -0.6160 0.0788 0.0022 0.1466 0.0076 0.0178 -0.2239 0.0393 3 FE 2py 0.2144 -0.3701 -0.3497 0.0229 0.0004 0.0597 -0.0107 -0.0069 0.0810 0.0032 4 FE 2py 0.0684 -0.0495 0.1147 -0.0170 -0.0008 -0.0540 0.0155 -0.0076 0.3352 -0.1324 5 FE 2py 0.0343 -0.1507 0.2588 0.0616 0.0026 0.0165 0.0526 0.0465 -0.0843 0.0050 6 FE 3d2- -0.0149 -0.0345 0.0375 -0.0654 -0.0031 0.0605 -1.2148 0.3742 -0.1803 -0.0129 7 FE 3d2- -0.0079 -0.0392 0.0500 -0.0490 -0.0021 0.0344 -0.3163 0.1030 0.1825 -0.0210 8 FE 3d2- 0.0152 -0.1098 0.1890 0.0402 0.0017 0.0631 0.0909 0.0672 -0.0430 0.0682 9 FE 3d1- -0.0351 -0.0478 0.0588 0.0627 0.0028 0.1194 -0.3955 -1.2119 0.1491 0.0786 10 FE 3d1- -0.0231 -0.0606 0.0809 0.0518 0.0022 0.0639 -0.0955 -0.3100 -0.1069 -0.1448 11 FE 3d1- 0.0217 -0.0969 0.1686 0.0511 0.0020 0.0419 0.0600 0.0694 -0.1588 0.0551 12 FE 4f3- -0.0002 0.0002 0.0008 0.0002 -0.0035 0.0000 0.0001 0.0001 -0.0006 0.0001 13 FE 4f2- 0.0020 -0.0002 0.0010 0.0035 0.0001 -0.0028 -0.0012 -0.0002 -0.0105 -0.0017 14 FE 4f1- 0.0004 0.0018 0.0017 -0.0009 0.0000 -0.0034 -0.0004 -0.0002 0.0025 0.0011 15 H2 1s -0.1127 -0.1167 0.0217 -0.0018 -0.0001 -0.3427 -0.0345 -0.0467 0.0233 -0.5843 16 H2 1s -0.0247 0.0689 -0.1504 -0.0200 -0.0010 -0.1596 -0.0698 -0.0672 0.0881 -0.6975 17 O1 2py 0.0342 -0.0240 0.0258 -0.4538 -0.3763 0.0294 0.0468 -0.0621 -0.6653 -0.1306 18 O1 2py 0.0246 -0.0127 0.0056 -0.3793 -0.3171 0.0273 0.0402 -0.0606 0.4000 0.1002 19 O1 2py -0.0170 0.0886 -0.1563 -0.1025 -0.0898 -0.0107 -0.0381 -0.0433 0.1951 0.0434 20 O23 1s 0.5569 0.2885 0.0540 0.0489 0.0024 -0.0631 -0.0814 -0.0688 -0.2073 -0.3839 21 O23 1s -0.6778 -0.2606 -0.1932 -0.1358 -0.0062 0.1312 0.1267 0.0916 0.1195 0.2535 22 O23 2px -0.0446 0.0692 -0.0497 0.4302 -0.6017 0.3219 0.0052 0.1045 0.7412 -0.4548 23 O23 2px -0.0538 0.0601 -0.0620 0.3544 -0.5079 0.2611 0.0145 0.1052 -0.3869 0.0439 24 O23 2px 0.0039 -0.0052 0.0255 0.0823 -0.1450 0.0522 0.0300 0.0358 -0.1788 -0.0173 25 O23 2py -0.0097 0.0702 -0.0358 -0.2504 0.3470 0.6174 0.1020 0.0573 -0.0306 -1.0463 26 O23 2py -0.0444 0.0771 -0.0975 -0.2193 0.2920 0.5074 0.1052 0.0615 0.1156 0.2735 27 O23 2py -0.0277 0.1679 -0.2690 -0.0841 0.0820 0.0699 -0.0242 -0.0244 0.0651 0.0554 28 N1 1s 0.0222 -0.0971 0.1629 0.0295 0.0012 0.0271 0.0215 0.0239 -0.0465 -0.0055 29 N1 2px -0.0574 0.2422 -0.4179 -0.0742 -0.0078 -0.0671 -0.0722 -0.0636 0.1049 0.0055 30 N1 2px -0.0556 0.2514 -0.4317 -0.0669 -0.0001 -0.0779 -0.1039 -0.1016 0.0659 -0.0625 31 N1 2py -0.0968 0.4139 -0.7132 -0.1229 -0.0025 -0.1164 -0.1161 -0.1188 0.1686 0.0019 32 N1 2py -0.1319 0.5059 -0.8801 -0.1451 -0.0078 -0.1302 -0.2000 -0.1883 0.1309 -0.0750 33 N1 2pz -0.0824 0.3450 -0.5947 -0.0914 -0.0038 -0.0958 -0.0943 -0.1005 0.1042 -0.0030 34 N1 2pz -0.0899 0.3758 -0.6501 -0.1336 -0.0055 -0.1021 -0.1530 -0.1432 0.2016 -0.0621 35 N2 2py 0.0012 -0.0027 0.0052 0.0031 -0.0026 -0.0001 0.0044 -0.0043 -0.0063 -0.0037 36 N2 2py -0.0179 0.0355 -0.0665 -0.0150 0.0010 0.0024 -0.0101 -0.0063 0.0083 0.0169 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0129 0.0099 0.0077 0.0056 0.0036 0.0026 0.0022 0.0019 0.0019 0.0015 1 FE 2py -0.0002 0.0712 -0.0388 0.0534 0.0225 -0.1276 0.0072 -0.0030 -0.0011 0.0493 2 FE 2py -0.0021 0.6246 -0.3486 0.5069 0.2276 -1.4063 0.0686 -0.0288 -0.0126 0.6818 3 FE 2py 0.0013 -0.3910 0.2830 -0.4480 -0.2327 1.7376 -0.0850 0.0575 0.0148 -0.9788 4 FE 2py 0.0010 -0.8723 0.4837 -0.5076 0.5394 -0.5848 -0.5078 -0.4180 -0.0212 0.5878 5 FE 2py 0.0001 -0.1139 -0.2181 0.0163 -0.3669 -0.0689 0.0654 -0.0238 -0.0020 0.1067 6 FE 3d2- -0.0005 -0.3898 -0.0330 0.6644 0.1019 0.1776 0.0242 0.0119 0.0031 0.1013 7 FE 3d2- 0.0004 0.6091 0.2055 -1.4625 -0.0666 -0.5562 0.0269 0.0041 -0.0059 -0.2340 8 FE 3d2- -0.0014 0.2486 -0.2773 0.0803 0.0063 0.3463 0.1300 0.0817 0.0155 0.6938 9 FE 3d1- 0.0010 -0.1161 -0.7350 -0.1012 -0.0073 0.1046 -0.0742 -0.0292 -0.0008 0.0259 10 FE 3d1- -0.0008 0.2130 1.5074 0.0234 0.3066 -0.4235 0.3495 0.1638 0.0073 0.0592 11 FE 3d1- 0.0002 0.0469 -0.0457 0.1134 -0.0881 0.3402 0.2357 0.1391 0.0204 0.5557 12 FE 4f3- -0.0205 0.0029 -0.0019 0.0028 0.0004 -0.0171 -0.0136 -0.0475 1.4115 -0.0158 13 FE 4f2- -0.0002 -0.0146 0.0003 -0.0226 0.0153 -0.0778 0.3416 1.3059 0.0431 -0.2388 14 FE 4f1- 0.0000 0.0042 -0.0366 -0.0112 0.0284 -0.0600 1.2584 -0.4587 -0.0085 -0.3587 15 H2 1s -0.0005 0.1202 0.0469 0.2176 -0.0590 -0.3439 -0.3870 -0.1520 -0.0268 -1.1729 16 H2 1s -0.0008 0.1079 0.0438 0.1461 0.0276 -0.3047 -0.5384 -0.1307 -0.0201 -0.7293 17 O1 2py 0.5344 -0.1877 -0.0488 -0.2629 -0.0179 -0.0911 -0.0247 -0.0143 0.0049 0.0224 18 O1 2py -0.5047 0.2066 0.1209 0.4706 0.0300 0.2150 0.0904 0.0457 0.0028 -0.0455 19 O1 2py -0.3254 0.1479 0.1656 0.1870 0.1195 -0.0012 0.0211 0.0926 -0.0616 -0.3133 20 O23 1s -0.0025 1.0063 0.2042 0.2197 -0.5390 1.1568 -0.1401 -0.1798 0.0045 0.4530 21 O23 1s -0.0002 0.0938 -0.0675 0.1733 -0.4722 1.1646 -0.3682 -0.4271 -0.0077 0.6812 22 O23 2px 0.9366 -0.0007 -0.1151 0.2043 0.0785 0.0645 0.1516 0.0690 0.0177 0.2166 23 O23 2px -0.8831 -0.0969 -0.1712 -0.2149 -0.1756 -0.1753 -0.5678 -0.2513 -0.0287 -0.7219 24 O23 2px -0.5657 0.0338 -0.1239 -0.0593 0.0010 0.1030 -0.1294 -0.0452 -0.1083 0.0821 25 O23 2py -0.5392 -0.3791 -0.2973 -0.1710 0.0991 -0.0684 0.2143 0.0916 0.0043 0.4206 26 O23 2py 0.5084 0.2474 -0.0543 0.5675 -0.2428 0.1240 -0.8041 -0.3430 -0.0351 -1.3420 27 O23 2py 0.3256 0.3583 0.1166 0.2730 0.2410 0.1726 -0.1831 0.0910 0.0647 -0.4878 28 N1 1s -0.0003 0.0755 -0.0608 -0.0030 0.3456 0.0642 -0.0272 -0.0080 -0.0018 -0.1013 29 N1 2px -0.0178 -0.0935 0.1484 -0.0925 -0.5549 -0.1638 0.0490 0.0190 0.0039 0.1417 30 N1 2px 0.0115 -0.0928 0.4529 -0.3079 0.9669 -0.0252 -0.1281 -0.0428 0.0587 -0.1518 31 N1 2py 0.0117 -0.2235 0.3150 -0.0762 -0.9676 -0.3058 0.0866 0.0131 0.0016 0.3005 32 N1 2py -0.0066 0.1549 0.6871 -0.4859 1.7233 0.0961 -0.1212 -0.0433 -0.0377 -0.2160 33 N1 2pz 0.0008 -0.1824 0.2697 -0.0496 -0.7696 -0.2105 0.1078 0.0221 0.0040 0.2891 34 N1 2pz 0.0001 0.0610 0.5356 -0.4449 1.4002 -0.0399 -0.0924 -0.1134 -0.0070 -0.0982 35 N2 2py -0.0106 -0.0307 0.0289 0.0419 -0.0034 -0.0113 0.0009 -0.0100 0.0009 0.0270 36 N2 2py 0.0058 0.1591 -0.0491 0.0240 0.0255 0.0683 0.0495 0.0100 0.0376 0.0216 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0044 0.0008 -0.0003 -0.0001 0.0060 -0.0001 0.0050 0.0042 -0.0172 -0.0008 2 FE 2py -0.1369 0.0916 -0.0568 -0.0009 0.1485 0.0069 -0.1641 0.1614 0.1371 0.0134 3 FE 2py 0.2477 -0.2134 0.0464 0.0022 -0.3034 -0.0123 0.2851 -0.3764 -0.2986 -0.0246 4 FE 2py -2.1195 1.4968 0.7191 -0.0004 0.0682 0.0137 -0.3096 1.2918 0.4254 0.4650 5 FE 2py 0.1388 0.1305 -0.1354 0.0083 -0.0640 0.0120 -0.4969 1.1074 -0.7526 -0.8213 6 FE 3d2- -0.0807 -0.0085 0.1478 -0.0002 -0.0406 -0.0004 -0.0164 0.1438 -0.1082 -0.0112 7 FE 3d2- 0.5595 -0.0725 -0.6821 -0.0001 0.2733 0.0065 -0.0484 -0.6567 0.6029 0.0729 8 FE 3d2- -0.3638 -0.7868 1.7794 -0.0030 -0.5864 -0.0463 0.7780 2.1349 -3.5183 -0.3601 9 FE 3d1- -0.3321 0.0273 0.0222 0.0006 -0.0696 -0.0033 0.0906 -0.0730 0.0306 -0.0374 10 FE 3d1- 1.5515 -0.3020 -0.2729 -0.0049 0.5135 0.0170 -0.4356 0.2870 -0.0729 0.2034 11 FE 3d1- -0.7588 -0.9687 -0.9441 0.0149 -1.1267 0.0057 -0.1811 -2.3726 0.4787 0.0170 12 FE 4f3- -0.0016 0.0018 0.0004 0.0095 0.0015 -0.0607 -0.0023 0.0011 0.0005 -0.0005 13 FE 4f2- -0.2779 0.1877 0.0116 0.0004 0.0159 0.0008 0.0052 0.0764 0.0209 -0.0191 14 FE 4f1- -0.2141 0.1213 0.1147 -0.0007 -0.0248 -0.0008 0.0201 0.0170 0.0260 0.0272 15 H2 1s -0.7641 -0.8942 -0.2099 0.0029 -0.0840 -0.0058 0.0031 0.2088 -0.6383 -0.6035 16 H2 1s 0.1222 2.2713 1.1871 0.0129 -1.7882 -0.0310 0.8972 -1.0756 0.4676 2.5747 17 O1 2py -0.0273 -0.0919 0.2850 0.1732 0.1122 -0.1809 0.2371 0.0339 0.1100 -0.0340 18 O1 2py 0.1321 0.1287 -0.7983 -0.4225 -0.3198 0.4940 -0.6975 -0.2736 -0.2373 0.1517 19 O1 2py 0.3094 -0.3899 -0.2394 0.8308 0.2259 -1.2585 0.6934 -1.7045 1.9171 0.1544 20 O23 1s -1.4960 0.6905 0.2503 -0.0131 1.1658 0.0130 -0.1332 0.9985 1.1316 -0.0527 21 O23 1s -2.5135 1.4459 0.3229 -0.0290 2.7817 0.0353 -0.4832 2.4848 2.5964 -0.4901 22 O23 2px 0.2051 -0.1872 -0.3867 0.3083 0.1488 -0.2860 -0.3342 -0.0204 -0.0136 0.0621 23 O23 2px -1.0353 0.6781 1.2633 -0.7535 -0.5161 0.7706 1.0791 0.3408 -0.0967 -0.1808 24 O23 2px -0.5178 0.1096 0.7015 1.4554 -0.5214 -2.1455 -0.3156 1.0146 -1.8077 1.4448 25 O23 2py 0.3016 -0.5105 -0.1170 -0.1835 0.4542 0.1767 -0.0640 0.0452 0.1979 0.0391 26 O23 2py -1.5311 1.4394 0.6307 0.4518 -1.4640 -0.4891 0.3617 0.0100 -0.6466 -0.0091 27 O23 2py -0.2743 -0.6128 0.6648 -0.8449 -0.6021 1.2033 1.1383 -1.5751 0.7120 2.8162 28 N1 1s 0.0558 0.0003 -0.0391 -0.0002 0.0205 -0.0002 0.0090 -0.0172 -0.1220 1.0604 29 N1 2px -0.0323 -0.2673 0.4630 0.7954 -0.3234 0.7431 -0.5856 0.0341 0.1767 -0.4714 30 N1 2px -0.2203 0.2599 -0.3296 0.4479 -0.0267 0.8610 -0.8717 -0.7826 1.2612 0.9401 31 N1 2py -0.1614 -0.0211 0.2931 -0.4744 0.3368 -0.4032 -0.2148 -0.5290 -0.6267 -0.1137 32 N1 2py 0.1117 0.4169 0.0800 -0.2773 0.8568 -0.4520 -0.3190 -0.3079 0.1407 0.5031 33 N1 2pz -0.0457 -0.2116 -0.5427 0.0230 -0.5964 -0.0370 0.7006 0.5910 0.2643 0.7716 34 N1 2pz 0.0734 0.3445 -0.0877 0.0056 0.2675 -0.0347 0.8435 1.0521 0.3275 -0.8159 35 N2 2py -0.0521 0.2154 -0.2401 0.4545 0.4599 0.4080 0.4429 -0.2959 -0.4677 0.3454 36 N2 2py 0.2479 -0.0244 0.3352 0.2506 0.4520 0.4517 0.6491 0.5275 -1.0237 -0.5535 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0742 -0.0024 0.0603 0.1074 1.7289 0.3265 2 FE 2py -0.0206 -0.0005 0.0093 0.0214 1.1777 0.2359 3 FE 2py 0.1127 -0.0019 0.0610 0.0993 -0.6815 -0.1554 4 FE 2py -0.4388 -0.0101 0.4094 -0.5819 0.0010 1.4505 5 FE 2py -0.2419 0.0055 -0.3317 -0.2826 0.7813 -3.7348 6 FE 3d2- -0.0370 0.0001 -0.0007 0.0025 -0.0007 0.0009 7 FE 3d2- 0.1970 0.0007 -0.0473 -0.0302 0.0266 -0.0157 8 FE 3d2- 0.0756 -0.0359 1.2754 1.0609 -0.4368 1.0065 9 FE 3d1- -0.0146 -0.0002 0.0056 -0.0033 -0.0044 -0.0069 10 FE 3d1- 0.1138 0.0023 -0.0621 0.0401 0.0501 0.0197 11 FE 3d1- -0.6504 -0.0024 0.1120 0.1509 -0.1170 0.4262 12 FE 4f3- 0.0002 0.0377 0.0004 -0.0005 -0.0001 -0.0003 13 FE 4f2- 0.0178 -0.0003 -0.0125 -0.0040 -0.0019 0.0068 14 FE 4f1- -0.0188 0.0003 0.0003 0.0028 -0.0048 0.0035 15 H2 1s -0.3327 0.0190 -0.6336 0.2456 -0.0305 -0.0567 16 H2 1s 1.3610 -0.1060 3.6193 -1.1593 -0.5004 1.4759 17 O1 2py 0.0093 -0.0080 -0.0164 -0.0118 -0.0050 0.0279 18 O1 2py -0.0816 -0.0176 0.0473 0.0628 0.0299 -0.1974 19 O1 2py 0.2878 0.4058 -0.2505 -0.4986 -0.1808 0.9890 20 O23 1s -0.0137 0.0119 -0.4240 -0.3371 0.1226 -0.2310 21 O23 1s -0.2032 0.0493 -1.7283 -0.8852 0.5147 -0.8506 22 O23 2px -0.0032 -0.0151 -0.0003 0.0169 0.0333 -0.0277 23 O23 2px 0.0660 -0.0320 0.1563 -0.1581 -0.1343 0.2615 24 O23 2px 0.4202 0.6215 2.4135 0.1374 -0.4614 1.5300 25 O23 2py 0.0131 0.0098 -0.0322 0.0057 0.0477 0.0076 26 O23 2py -0.0482 0.0046 0.3696 -0.1484 -0.1730 0.0584 27 O23 2py 1.2965 -0.4994 3.6031 -0.7565 -1.1617 4.6294 28 N1 1s 1.3431 0.0363 -1.1990 -0.1533 0.0241 -0.2712 29 N1 2px 0.6836 1.0062 0.0482 0.1203 -0.0334 0.0515 30 N1 2px -0.9538 -1.7631 -0.3159 -0.4961 0.1602 -0.0281 31 N1 2py 0.1837 -0.5799 -0.1712 -0.7728 0.0765 -0.1009 32 N1 2py -0.0614 1.0254 0.1415 1.6863 -0.3349 1.1192 33 N1 2pz -0.4251 0.0096 -0.1973 0.7298 0.0371 -0.2154 34 N1 2pz 0.9388 -0.0150 0.3450 -1.5312 -0.1689 1.2139 35 N2 2py -0.4955 0.5880 -0.0744 -0.4916 0.0678 -0.0957 36 N2 2py 0.7872 -1.0350 0.2498 1.2748 -0.3074 0.5857 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9902 1.9896 1.9855 1.9845 1.9752 1.9693 1.1706 1.0322 0.9709 1 FE 1s -0.5929 -0.0688 0.0011 -0.1374 0.0065 -0.1053 -0.0044 0.0053 0.0001 -0.0004 2 FE 1s -1.0479 -0.1277 0.0021 -0.2664 0.0126 -0.2109 -0.0089 0.0085 0.0003 -0.0009 3 FE 1s -0.6840 -0.1038 0.0016 -0.2096 0.0099 -0.1806 -0.0076 0.0304 0.0004 -0.0006 4 FE 1s -0.0343 -0.0919 0.0030 -0.1578 0.0032 0.5209 0.0228 -0.1676 -0.0011 0.0046 5 FE 1s -0.0388 0.4272 -0.0098 0.7475 -0.0245 -0.8904 -0.0395 0.0938 0.0006 -0.0042 6 FE 1s 0.0164 -0.0442 0.0011 -0.1157 0.0046 0.0102 0.0005 -0.0094 -0.0001 0.0000 7 FE 2px 0.0000 -0.0016 -0.1332 -0.0041 -0.0838 0.0008 -0.0254 0.0000 0.0009 0.0026 8 FE 2px 0.0001 -0.0105 -0.8795 -0.0272 -0.5630 0.0053 -0.1756 0.0001 0.0068 0.0186 9 FE 2px 0.0001 -0.0056 -0.4555 -0.0148 -0.3106 0.0014 -0.0640 0.0000 -0.0081 -0.0066 10 FE 2px 0.0001 0.0002 -0.0268 0.0005 0.0176 -0.0085 0.2061 -0.0003 -0.0468 -0.0849 11 FE 2px -0.0001 -0.0001 -0.1834 0.0143 0.3835 0.0077 -0.0919 -0.0001 0.0620 0.0913 12 FE 2pz -0.0034 0.1392 -0.0008 -0.0727 0.0021 0.0227 0.0009 0.0016 0.0000 0.0000 13 FE 2pz -0.0222 0.9209 -0.0054 -0.4876 0.0141 0.1557 0.0061 0.0111 0.0000 -0.0001 14 FE 2pz -0.0047 0.4614 -0.0022 -0.3142 0.0098 0.0918 0.0037 -0.0040 0.0000 0.0002 15 FE 2pz -0.0636 0.2663 -0.0071 0.6051 -0.0224 -0.3416 -0.0154 0.1439 0.0012 -0.0023 16 FE 2pz -0.0392 0.0611 -0.0016 0.1937 -0.0086 0.1031 0.0045 0.0070 0.0001 0.0005 17 FE 3d0 0.0042 0.0185 -0.0001 0.0116 -0.0007 -0.0892 -0.0028 -1.2600 -0.0095 0.0111 18 FE 3d0 0.0014 0.0045 0.0001 -0.0157 0.0005 -0.0322 -0.0010 -0.3983 -0.0027 0.0032 19 FE 3d0 0.0546 -0.2192 0.0056 -0.4935 0.0183 0.2508 0.0112 -0.0788 -0.0005 0.0013 20 FE 3d1+ -0.0001 0.0000 -0.0287 0.0029 0.0785 0.0065 -0.1436 0.0043 -1.1715 -0.4772 21 FE 3d1+ 0.0000 -0.0001 -0.0416 0.0036 0.0947 0.0049 -0.0948 0.0015 -0.3276 -0.1110 22 FE 3d1+ -0.0001 -0.0003 -0.1691 0.0131 0.3584 0.0104 -0.1690 0.0004 0.1248 0.1691 23 FE 3d2+ 0.0000 0.0002 0.0092 -0.0016 -0.0443 -0.0089 0.1581 0.0137 -0.4664 1.1708 24 FE 3d2+ -0.0001 0.0000 0.0222 -0.0027 -0.0603 -0.0057 0.0948 0.0043 -0.1437 0.3021 25 FE 3d2+ 0.0001 0.0000 -0.0233 0.0014 0.0441 -0.0017 0.0444 0.0000 -0.0001 -0.0287 26 FE 4f0 0.0001 0.0004 -0.0005 -0.0010 0.0011 0.0038 -0.0002 -0.0010 0.0002 0.0002 27 FE 4f1+ 0.0001 -0.0002 0.0016 -0.0006 0.0010 0.0001 -0.0007 0.0000 -0.0002 0.0002 28 FE 4f2+ -0.0001 0.0005 0.0013 0.0007 -0.0013 0.0000 -0.0024 0.0001 0.0000 0.0010 29 FE 4f3+ 0.0000 -0.0009 -0.0001 -0.0005 -0.0001 0.0035 0.0002 -0.0006 0.0000 0.0000 30 O1 2pz -0.0195 -0.0294 -0.0800 0.0096 0.0698 0.3010 0.4623 -0.0495 -0.0345 -0.1184 31 O1 2pz -0.0153 -0.0240 -0.0821 0.0093 0.0898 0.2463 0.3698 -0.0418 -0.0312 -0.1073 32 O1 2pz 0.0330 -0.1476 0.0769 -0.3143 -0.1548 0.1956 0.1118 -0.0404 -0.0464 -0.0633 33 O23 2pz -0.0397 -0.0586 0.0832 0.0123 -0.0784 0.6595 -0.4188 -0.0978 0.0324 0.1204 34 O23 2pz -0.0312 -0.0477 0.0845 0.0091 -0.0971 0.5380 -0.3344 -0.0822 0.0295 0.1087 35 O23 2pz 0.0658 -0.2954 -0.0660 -0.6101 0.1881 0.4092 -0.0844 -0.0806 0.0454 0.0653 36 N1 1s -0.0214 0.0629 -0.0501 0.1396 0.0929 -0.0197 -0.0303 0.0071 0.0130 0.0195 37 N1 2px 0.0469 -0.1504 0.1164 -0.3442 -0.2227 0.0513 0.0818 -0.0138 -0.0456 -0.0520 38 N1 2px 0.0466 -0.1529 0.2298 -0.3550 -0.4473 0.0726 0.0964 -0.0245 -0.0897 -0.1335 39 N1 2py 0.0811 -0.2604 0.2145 -0.5966 -0.4067 0.0896 0.1209 -0.0242 -0.0562 -0.0985 40 N1 2py 0.0806 -0.2647 0.1943 -0.5996 -0.3676 0.1304 0.1375 -0.0423 -0.0801 -0.1197 41 N1 2pz 0.0655 -0.2072 0.1756 -0.4780 -0.3338 0.0601 0.1001 -0.0340 -0.0553 -0.0757 42 N1 2pz 0.0742 -0.2432 0.2083 -0.5452 -0.3995 0.1146 0.1363 -0.0222 -0.0895 -0.1310 43 N2 1s -0.0107 0.0315 0.0480 0.0644 -0.1012 -0.0132 0.0288 0.0036 -0.0129 -0.0197 44 N2 2px -0.0466 0.1507 0.2339 0.3172 -0.5040 -0.0679 0.1380 0.0141 -0.0712 -0.1121 45 N2 2px -0.0463 0.1533 0.2728 0.3169 -0.5824 -0.0933 0.1566 0.0244 -0.1138 -0.1720 46 N2 2pz 0.0326 -0.1038 -0.1685 -0.2194 0.3618 0.0415 -0.0955 -0.0173 0.0549 0.0763 47 N2 2pz 0.0369 -0.1219 -0.2001 -0.2493 0.4309 0.0717 -0.1278 -0.0110 0.0892 0.1319 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0230 0.0173 0.0115 0.0073 0.0069 0.0055 0.0051 0.0047 0.0034 0.0034 1 FE 1s 0.2110 0.0003 -0.1349 0.0015 -0.0019 0.0286 0.3915 0.0012 -0.0039 0.1318 2 FE 1s 0.5783 0.0008 -0.3892 0.0053 -0.0071 0.0637 1.3868 0.0042 -0.0143 0.4929 3 FE 1s 0.1565 0.0006 -0.1035 -0.0021 0.0041 0.1284 -0.5058 -0.0017 0.0053 -0.2017 4 FE 1s -1.9626 -0.0061 1.8665 -0.0136 0.0078 -0.9042 -3.8241 -0.0101 0.0594 -2.0941 5 FE 1s 3.6100 0.0091 -4.5517 0.0254 -0.0818 -5.3390 -2.8347 -0.0116 -0.1636 6.5953 6 FE 1s 0.0733 0.0000 -0.1397 0.0015 -0.0059 -0.4637 -0.4667 -0.0008 -0.0029 0.1346 7 FE 2px 0.0000 -0.0452 -0.0002 -0.0443 0.0337 -0.0014 0.0010 -0.1119 0.0536 0.0010 8 FE 2px 0.0000 -0.3747 -0.0014 -0.4024 0.3116 -0.0137 0.0100 -1.0891 0.5536 0.0099 9 FE 2px 0.0001 0.1200 0.0006 0.3104 -0.2288 0.0116 -0.0091 1.0394 -0.6190 -0.0111 10 FE 2px -0.0016 0.9952 0.0023 1.1872 -0.5699 0.0283 -0.0150 1.3123 -1.2168 -0.0322 11 FE 2px 0.0002 -0.0220 0.0000 -0.1298 -0.2538 0.0056 -0.0035 0.6355 0.3134 0.0102 12 FE 2pz -0.0035 0.0001 -0.0651 0.0003 -0.0013 -0.0971 -0.0693 0.0000 -0.0010 0.0267 13 FE 2pz -0.0324 0.0010 -0.5562 0.0029 -0.0123 -0.9256 -0.6669 -0.0003 -0.0106 0.2828 14 FE 2pz -0.0436 -0.0005 0.3789 -0.0016 0.0092 0.7464 0.6244 0.0008 0.0122 -0.3258 15 FE 2pz 0.4774 -0.0016 0.7592 -0.0094 0.0347 2.9073 2.4991 0.0057 0.0280 -1.3223 16 FE 2pz -0.6339 -0.0014 0.9239 -0.0066 0.0216 1.5132 1.0061 0.0026 0.0280 -1.1232 17 FE 3d0 -0.1863 0.0018 -0.5534 -0.0059 0.0054 0.6287 -0.1398 -0.0058 -0.0006 0.0234 18 FE 3d0 0.1545 -0.0033 1.0457 0.0148 -0.0156 -1.7168 0.2583 0.0143 0.0020 -0.0617 19 FE 3d0 -0.5944 -0.0023 0.5018 -0.0001 -0.0034 -0.4607 -0.8414 -0.0026 0.0069 -0.2608 20 FE 3d1+ -0.0007 -0.0205 0.0037 -0.4931 -0.6541 0.0046 0.0004 0.0349 -0.1427 -0.0042 21 FE 3d1+ 0.0011 0.0700 -0.0061 1.1084 1.3420 -0.0110 0.0003 -0.3860 0.2544 0.0075 22 FE 3d1+ 0.0017 -0.3976 -0.0034 -0.5682 0.2081 -0.0071 0.0021 -0.0664 0.2761 0.0056 23 FE 3d2+ 0.0006 -0.1466 0.0025 0.5399 -0.4683 0.0074 -0.0017 -0.3433 0.1241 0.0024 24 FE 3d2+ -0.0004 0.0967 -0.0050 -1.0998 0.7567 -0.0120 0.0022 0.9218 -0.2242 -0.0036 25 FE 3d2+ 0.0007 0.2183 -0.0012 0.0624 0.0813 0.0030 -0.0001 0.1444 -0.0684 -0.0030 26 FE 4f0 -0.0060 -0.0003 0.0142 0.0020 -0.0008 -0.0653 0.0376 0.0011 0.0015 -0.0206 27 FE 4f1+ -0.0002 -0.0125 0.0002 -0.0039 0.0158 -0.0002 0.0000 0.0015 0.0300 -0.0010 28 FE 4f2+ -0.0002 -0.0015 0.0014 0.0076 -0.0025 0.0050 0.0018 0.0163 -0.0127 -0.0026 29 FE 4f3+ -0.0033 0.0009 -0.0002 0.0019 -0.0014 -0.0178 0.0430 0.0066 -0.0041 -0.0089 30 O1 2pz 0.4389 -0.6858 0.1080 0.1788 0.0641 0.1810 -0.2782 0.2781 -0.0260 -0.0051 31 O1 2pz -0.1407 0.3882 -0.1114 -0.0300 0.0583 -0.2180 0.5745 -0.6733 0.1835 0.0487 32 O1 2pz -0.5326 0.1332 0.3986 -0.0881 0.1722 0.1915 0.3474 -0.7841 0.2554 -0.6226 33 O23 2pz 0.8785 0.6857 0.2248 -0.1881 -0.0539 0.3530 -0.5492 -0.2863 0.0272 -0.0087 34 O23 2pz -0.2836 -0.3888 -0.2301 0.0446 -0.0716 -0.4167 1.1371 0.6889 -0.1893 0.0839 35 O23 2pz -1.0624 -0.1348 0.7924 0.0898 -0.1637 0.4101 0.6764 0.7895 -0.2095 -1.2610 36 N1 1s 0.0854 -0.0313 -0.1315 -0.0236 0.0240 -0.0888 0.0067 -0.0903 -0.1917 -0.2835 37 N1 2px -0.1875 0.1119 0.2301 0.0922 0.0451 0.1637 -0.0436 0.1587 0.3216 0.4240 38 N1 2px -0.2328 0.0150 0.2908 0.4005 0.0942 0.1477 -0.0456 -0.2589 -0.5364 -0.9955 39 N1 2py -0.3244 0.0976 0.3995 0.1722 -0.1151 0.2853 -0.0759 0.2187 0.5326 0.7335 40 N1 2py -0.4022 0.1740 0.5031 0.4130 0.2017 0.2549 -0.0786 -0.3453 -0.8424 -1.7220 41 N1 2pz -0.2322 0.0893 0.4258 0.1297 -0.0091 0.1505 -0.0485 0.2134 0.4319 0.6351 42 N1 2pz -0.3214 0.1679 0.2512 0.4856 0.1023 0.1377 0.1213 -0.2509 -0.7620 -1.4240 43 N2 1s 0.0427 0.0318 -0.0659 0.0245 -0.0266 -0.0432 0.0022 0.0917 0.2019 -0.1337 44 N2 2px 0.1874 0.1425 -0.2312 0.1994 -0.0870 -0.1595 0.0395 0.2746 0.6528 -0.3983 45 N2 2px 0.2319 0.1605 -0.2895 0.5617 0.2119 -0.1462 0.0453 -0.4335 -1.0723 0.9521 46 N2 2pz -0.1162 -0.0913 0.2138 -0.1314 0.0151 0.0722 -0.0211 -0.2163 -0.4552 0.2997 47 N2 2pz -0.1598 -0.1681 0.1240 -0.4862 -0.0979 0.0658 0.0622 0.2562 0.8144 -0.6801 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0020 0.0019 0.0019 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.1737 0.0025 -0.4040 -0.0140 -0.0869 -0.0023 0.7045 0.0025 -0.0457 0.0006 2 FE 1s 0.7172 0.0112 -1.7585 -0.0628 -0.3994 -0.0099 3.5288 0.0120 -0.2274 0.0031 3 FE 1s -0.5388 -0.0117 1.6179 0.0651 0.4461 0.0091 -4.4350 -0.0070 0.1383 -0.0024 4 FE 1s -0.7062 0.0098 -0.4178 -0.0425 -0.4475 -0.0002 7.6116 0.0693 -1.4016 0.0120 5 FE 1s -4.7413 -0.0177 5.8408 0.0269 -0.3335 0.0359 9.7937 -0.0854 2.1920 -0.0389 6 FE 1s -0.4164 0.0006 0.3583 0.0051 -0.0211 0.0024 1.0985 0.0426 -0.8537 0.0058 7 FE 2px -0.0004 -0.0092 0.0006 -0.0239 0.0021 -0.0873 -0.0001 -0.0100 -0.0006 -0.0029 8 FE 2px -0.0052 -0.1088 0.0064 -0.2764 0.0244 -1.1352 -0.0012 -0.1224 -0.0096 -0.1239 9 FE 2px 0.0067 0.1601 -0.0099 0.4070 -0.0330 1.6536 0.0018 0.3254 0.0223 0.2307 10 FE 2px -0.0088 -0.4219 0.0281 -0.9730 0.0590 -3.4808 -0.0025 -2.8342 -0.1625 -0.9629 11 FE 2px -0.0012 -0.0423 0.0008 -0.0389 -0.0027 -0.4823 -0.0023 0.0673 -0.0030 -0.3505 12 FE 2pz 0.0631 0.0001 -0.0767 -0.0014 0.0027 -0.0004 -0.0337 0.0000 -0.0001 0.0000 13 FE 2pz 0.7053 0.0016 -0.9376 -0.0184 0.0213 -0.0044 -0.5674 -0.0046 0.0786 0.0003 14 FE 2pz -0.9929 -0.0024 1.3227 0.0210 -0.0546 0.0067 1.0890 0.0048 -0.0803 -0.0010 15 FE 2pz 2.8368 0.0008 -3.2467 0.0053 0.4939 -0.0193 -7.1202 0.0194 -0.3004 0.0123 16 FE 2pz 1.2953 0.0017 -1.4064 -0.0082 0.1138 -0.0094 -3.0302 -0.0296 0.5153 0.0027 17 FE 3d0 0.0314 0.0010 -0.1399 0.0027 0.0285 -0.0004 -0.1931 0.0094 -0.1910 0.0014 18 FE 3d0 -0.2293 -0.0030 0.5723 -0.0101 -0.1259 0.0023 1.0446 -0.0391 0.7936 -0.0063 19 FE 3d0 -0.6315 0.0047 0.2437 0.0084 -0.0618 0.0035 1.3755 0.1471 -3.0517 0.0186 20 FE 3d1+ -0.0014 0.0090 0.0016 -0.0408 0.0016 -0.1666 -0.0003 -0.0333 0.0005 0.1833 21 FE 3d1+ 0.0037 -0.0038 -0.0058 0.1656 -0.0063 0.6691 0.0009 0.2302 0.0031 -0.7116 22 FE 3d1+ -0.0031 0.3112 -0.0063 0.3099 -0.0397 0.2352 -0.0024 2.4942 0.1694 3.4865 23 FE 3d2+ 0.0012 0.0146 -0.0006 0.0239 0.0000 0.1444 0.0000 -0.0253 0.0004 0.1755 24 FE 3d2+ -0.0033 -0.0539 0.0022 -0.0898 0.0014 -0.5170 -0.0002 0.0033 -0.0062 -0.6685 25 FE 3d2+ 0.0006 -0.0271 0.0037 -0.1199 0.0043 -0.1272 -0.0014 -0.9491 -0.0204 2.6103 26 FE 4f0 -1.1722 0.0121 -0.7585 -0.0147 -0.0991 0.0016 -0.1761 -0.0074 0.0715 0.0001 27 FE 4f1+ 0.0076 1.3921 0.0128 -0.2163 0.0190 -0.0409 -0.0008 -0.0823 -0.0053 -0.0558 28 FE 4f2+ -0.0064 -0.1912 0.0142 -1.3487 0.1369 0.3048 0.0007 0.1655 0.0059 -0.0058 29 FE 4f3+ -0.0600 0.0036 -0.1065 0.1370 1.3921 -0.0140 0.1170 -0.0034 0.0989 0.0005 30 O1 2pz 0.0296 -0.0365 -0.0733 -0.0539 -0.0017 -0.1198 0.0132 -0.3309 0.1790 0.0268 31 O1 2pz -0.0058 0.1172 0.1031 0.2394 0.0348 0.6301 -0.3977 1.1286 -0.4897 -0.0074 32 O1 2pz 0.2436 -0.0043 -0.3111 0.0763 -0.0352 0.9450 -0.7071 -0.4427 -0.4703 -0.8703 33 O23 2pz 0.0586 0.0381 -0.1513 0.0490 -0.0129 0.1182 0.0253 0.2992 0.4032 -0.0325 34 O23 2pz -0.0147 -0.1217 0.2265 -0.2192 0.1131 -0.6280 -0.7938 -1.0408 -1.1420 0.0234 35 O23 2pz 0.4785 0.0122 -0.6101 -0.0883 -0.0904 -0.9491 -1.4240 0.4916 -0.8561 0.8759 36 N1 1s -0.0226 -0.0005 0.0285 0.0006 -0.0089 0.0260 0.0618 -0.0020 -0.0034 0.0064 37 N1 2px 0.0447 -0.0142 -0.0829 -0.0369 0.0011 -0.1401 -0.0014 -0.6357 0.2432 0.4217 38 N1 2px 0.2286 -0.0311 -0.3985 -0.0299 -0.0013 0.0570 -0.0027 -0.6340 -0.5131 -1.0134 39 N1 2py 0.0769 -0.0046 -0.1455 -0.0046 -0.0027 -0.0946 -0.0034 0.3291 0.4862 -0.4963 40 N1 2py 0.3891 -0.0007 -0.6922 -0.0609 -0.0198 -0.1828 -0.0087 -0.1905 -0.8097 0.7597 41 N1 2pz 0.0980 0.0004 -0.1595 -0.0053 0.0098 -0.0923 -0.1272 0.3594 -0.4687 0.3762 42 N1 2pz 0.4034 -0.0340 -0.4378 -0.1197 -0.0315 -0.2717 -0.0528 -0.3777 0.3260 -0.4894 43 N2 1s -0.0121 0.0010 0.0135 0.0003 -0.0050 -0.0255 0.0306 0.0026 -0.0018 -0.0069 44 N2 2px -0.0446 -0.0125 0.0833 -0.0164 0.0017 -0.1491 0.0013 0.0070 -0.2740 -0.2102 45 N2 2px -0.2274 -0.0178 0.4035 -0.0566 0.0136 -0.1264 0.0052 -0.5521 0.4412 0.1413 46 N2 2pz 0.0490 0.0006 -0.0791 0.0026 0.0061 0.0898 -0.0629 -0.3239 -0.2638 -0.3662 47 N2 2pz 0.2034 0.0347 -0.2241 0.1075 -0.0296 0.2691 -0.0274 0.3494 0.2003 0.4878 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0004 -0.0012 -0.0847 0.0002 0.1314 0.0055 0.0000 -0.0145 0.0001 -0.0078 2 FE 1s -0.0024 -0.0076 -0.5500 0.0015 0.9675 0.0721 0.0015 0.2524 -0.0011 0.0479 3 FE 1s 0.0032 0.0145 1.0083 -0.0034 -1.4687 0.0299 -0.0029 -0.4883 0.0023 -0.1160 4 FE 1s -0.0098 -0.0267 -1.7520 0.0079 4.2998 -1.6170 0.0080 1.5295 0.0004 -1.0480 5 FE 1s 0.0779 0.0814 6.2123 -0.0378 -36.6253 -4.2664 -0.0648 -12.5561 0.0285 3.7732 6 FE 1s -0.0015 -0.0041 -0.1488 0.0007 -1.4670 -1.7043 -0.0017 -0.5696 0.0028 0.5313 7 FE 2px -0.0121 -0.0016 0.0002 0.0166 -0.0001 0.0002 -0.0209 0.0001 0.0520 -0.0002 8 FE 2px 0.3577 -0.0726 -0.0003 -0.2081 0.0004 -0.0002 0.0263 0.0000 0.0057 -0.0001 9 FE 2px -0.6748 0.1900 0.0000 0.4799 -0.0007 0.0006 -0.0998 0.0002 0.0526 0.0003 10 FE 2px 3.0580 -1.2284 0.0034 -2.8263 0.0026 -0.0032 0.9869 -0.0024 -0.3034 -0.0034 11 FE 2px 1.7546 0.2336 -0.0161 -0.9678 0.0037 -0.0077 -0.6371 0.0030 -0.6970 -0.0031 12 FE 2pz 0.0000 -0.0001 -0.0060 0.0001 -0.0394 -0.0607 0.0000 -0.0207 -0.0002 0.1010 13 FE 2pz 0.0000 0.0023 0.1285 -0.0008 0.1769 0.1843 0.0000 -0.0208 0.0001 0.0217 14 FE 2pz -0.0001 -0.0060 -0.3454 0.0020 -0.3666 -0.4952 0.0001 0.0371 -0.0004 0.0775 15 FE 2pz 0.0046 0.0573 3.1859 -0.0197 1.1524 5.7396 -0.0020 -0.3589 -0.0055 0.4916 16 FE 2pz -0.0120 -0.0041 -0.6290 0.0024 8.1672 3.3590 0.0138 2.5202 -0.0071 -1.3066 17 FE 3d0 -0.0007 0.0002 0.0193 0.0001 0.0547 -0.0908 -0.0001 -0.0162 0.0002 -0.0095 18 FE 3d0 0.0029 -0.0036 -0.2618 0.0004 -0.3409 0.3805 0.0003 0.0624 -0.0012 0.1242 19 FE 3d0 -0.0213 -0.0236 -0.9637 0.0164 5.2831 -7.1235 0.0064 1.6292 0.0198 -3.8901 20 FE 3d1+ -0.0999 0.0278 0.0000 -0.0498 -0.0002 -0.0003 -0.0261 0.0000 -0.0089 0.0000 21 FE 3d1+ 0.4809 -0.1053 0.0004 0.3604 0.0009 0.0019 0.1227 0.0000 0.1295 0.0005 22 FE 3d1+ -1.9222 3.5265 -0.0519 -0.5313 -0.0024 -0.0138 -1.0244 -0.0016 -1.8815 -0.0088 23 FE 3d2+ 0.1046 0.0837 -0.0016 -0.0732 0.0001 -0.0004 0.0201 0.0000 0.0017 -0.0001 24 FE 3d2+ -0.4628 -0.4580 0.0090 0.3523 -0.0006 0.0020 -0.1041 0.0002 0.0299 0.0006 25 FE 3d2+ 1.0445 2.2307 -0.0485 -3.6904 0.0004 -0.0176 0.5401 -0.0054 -2.5366 -0.0144 26 FE 4f0 0.0005 -0.0010 -0.0239 -0.0001 -0.0015 0.0408 0.0010 -0.0049 0.0011 0.0064 27 FE 4f1+ 0.0152 -0.0320 0.0012 -0.0270 -0.0005 0.0002 0.0184 -0.0006 -0.0187 -0.0004 28 FE 4f2+ 0.0181 0.0604 -0.0014 0.0593 -0.0001 -0.0014 -0.0178 0.0005 -0.0125 0.0007 29 FE 4f3+ -0.0015 -0.0003 -0.0647 -0.0003 -0.0021 -0.0268 -0.0003 0.0010 -0.0010 -0.0140 30 O1 2pz -0.2025 -0.1639 -0.1958 -0.1578 0.0758 -0.0454 0.0216 0.0208 -0.0354 0.0233 31 O1 2pz 0.4736 0.6372 0.7494 0.6976 -0.3188 0.1680 -0.1327 -0.1411 0.1985 -0.1928 32 O1 2pz -2.3188 -1.8939 -1.6988 1.2995 4.3971 -2.2221 -0.1068 1.5542 0.6817 -0.7636 33 O23 2pz 0.2016 0.1539 -0.3999 0.1610 0.1526 -0.0906 -0.0211 0.0420 0.0349 0.0470 34 O23 2pz -0.4704 -0.6006 1.5292 -0.7089 -0.6404 0.3353 0.1295 -0.2843 -0.1944 -0.3885 35 O23 2pz 2.2774 1.8066 -3.5229 -1.2602 8.8022 -4.4740 0.1300 3.1061 -0.6799 -1.5423 36 N1 1s -0.0736 0.0368 0.0153 0.0688 -0.3790 -0.2299 1.1608 1.5901 0.1055 0.0967 37 N1 2px 0.1815 0.4568 0.3519 1.1401 0.0152 -0.0905 -0.0611 0.1046 -0.8501 0.2466 38 N1 2px 0.8293 -0.6843 0.1534 1.5891 1.1443 -0.5289 0.3458 0.1895 2.6719 -0.9003 39 N1 2py -0.3267 0.3246 0.6045 -0.6188 0.0283 -0.1558 0.0955 0.1855 0.7237 0.4362 40 N1 2py -0.2126 0.9423 0.2225 -1.5551 1.9786 -0.9394 0.1122 0.3169 -2.1340 -1.5909 41 N1 2pz 0.1171 -0.5929 -0.7469 0.0325 -0.4805 0.4221 0.2359 0.1822 -0.3380 -0.8326 42 N1 2pz 0.2554 -1.1737 -1.1690 0.2414 0.1643 1.4177 -0.0492 0.0616 1.0033 2.9932 43 N2 1s 0.0738 -0.0370 0.0075 -0.0680 -0.1883 -0.1150 -1.1532 0.8004 -0.1102 0.0487 44 N2 2px -0.1973 0.4940 -0.3601 0.0375 -0.0165 0.0891 0.0505 -0.1064 0.2053 -0.2486 45 N2 2px 0.2383 0.4691 -0.1476 -0.5549 -1.1429 0.5379 0.2685 -0.1870 -0.5237 0.9080 46 N2 2pz -0.1223 0.5772 -0.3856 -0.0299 -0.2403 0.2113 -0.2362 0.0929 0.3437 -0.4136 47 N2 2pz -0.2572 1.1505 -0.6128 -0.2385 0.0815 0.7029 0.0525 0.0284 -1.0276 1.4881 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0001 -0.0360 -0.0005 -0.0003 2.4310 -0.1927 0.0950 2 FE 1s -0.0003 -0.0769 -0.0006 -0.0008 2.5202 -0.2211 0.1288 3 FE 1s 0.0007 0.1200 0.0005 0.0013 -1.6134 0.1806 -0.1239 4 FE 1s -0.0018 -0.3584 -0.0013 -0.0024 1.5966 0.4730 0.9001 5 FE 1s 0.0174 -3.3407 -0.0226 -0.0231 -3.0494 -13.7970 -15.6802 6 FE 1s 0.0045 -0.3224 -0.0016 -0.0098 0.2866 -0.7175 -10.0620 7 FE 2px 0.1927 -0.0097 1.7451 0.1934 0.0002 -0.0004 -0.0001 8 FE 2px 0.0571 -0.0067 1.2089 0.1416 0.0001 -0.0004 0.0000 9 FE 2px 0.1129 0.0041 -0.7411 -0.1034 -0.0001 0.0003 0.0001 10 FE 2px -0.9510 -0.0054 0.8992 0.4066 0.0002 -0.0012 -0.0005 11 FE 2px -0.4028 -0.0088 -0.3531 5.9192 0.0002 -0.0062 -0.0049 12 FE 2pz 0.0001 1.7612 0.0094 0.0032 0.0164 0.0423 0.0100 13 FE 2pz 0.0000 1.2147 0.0065 0.0023 -0.0029 0.0348 0.0091 14 FE 2pz 0.0001 -0.7454 -0.0039 -0.0018 0.0475 -0.0380 -0.0143 15 FE 2pz -0.0018 1.3731 0.0068 0.0082 -0.7445 0.1499 0.2164 16 FE 2pz -0.0066 0.9641 0.0062 0.0157 0.6724 6.9844 8.6473 17 FE 3d0 0.0001 0.0074 0.0000 0.0000 -0.0187 -0.0013 -0.0038 18 FE 3d0 -0.0005 -0.0819 -0.0004 -0.0002 0.1098 0.0047 0.0165 19 FE 3d0 0.0012 -0.1916 -0.0007 -0.0061 0.5589 -0.0498 0.3795 20 FE 3d1+ -0.0030 0.0000 0.0036 -0.0005 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0264 0.0001 -0.0243 -0.0076 0.0000 0.0001 -0.0001 22 FE 3d1+ 1.5095 0.0037 -0.3084 -1.2562 -0.0002 0.0016 0.0015 23 FE 3d2+ 0.0118 0.0000 0.0018 -0.0090 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0926 0.0000 -0.0069 0.0409 0.0000 0.0000 -0.0001 25 FE 3d2+ 0.3404 -0.0027 0.1586 1.0766 0.0001 -0.0022 -0.0008 26 FE 4f0 0.0004 0.0100 0.0000 0.0000 -0.0052 0.0018 -0.0005 27 FE 4f1+ 0.0056 0.0000 0.0039 -0.0040 0.0000 0.0002 0.0001 28 FE 4f2+ 0.0061 0.0000 -0.0063 0.0123 0.0000 0.0000 0.0000 29 FE 4f3+ -0.0004 -0.0029 0.0002 0.0002 0.0037 0.0036 0.0023 30 O1 2pz -0.0422 0.0051 0.0052 -0.0048 0.0071 -0.0084 0.0007 31 O1 2pz 0.3051 0.0255 -0.1060 0.0327 -0.0900 0.0646 -0.0029 32 O1 2pz -0.9067 0.1419 -0.0027 -1.4695 0.3272 0.1241 0.5691 33 O23 2pz 0.0422 0.0101 -0.0050 0.0044 0.0143 -0.0165 0.0013 34 O23 2pz -0.3047 0.0497 0.1059 -0.0304 -0.1799 0.1282 -0.0057 35 O23 2pz 0.9051 0.2754 0.0069 1.4614 0.6544 0.2439 1.1356 36 N1 1s -0.1706 -0.0482 -0.0063 0.3005 0.0639 0.2744 0.0427 37 N1 2px -0.7384 -0.0020 0.0782 0.1205 0.0064 0.0357 -0.0233 38 N1 2px 1.4930 0.1077 -0.2049 -0.6800 0.0773 -0.1870 0.1398 39 N1 2py -0.0416 -0.0026 -0.0045 0.0529 0.0108 0.0619 -0.0393 40 N1 2py 0.1914 0.1829 0.1385 -0.3813 0.1345 -0.3261 0.2400 41 N1 2pz 0.4662 0.0581 -0.0378 0.0828 0.0076 0.1443 0.0510 42 N1 2pz -1.2442 -0.0643 0.2279 -0.5550 0.0472 -1.0014 -0.5059 43 N2 1s 0.1702 -0.0233 0.0062 -0.3009 0.0320 0.1382 0.0216 44 N2 2px -0.4061 0.0010 0.0351 0.1061 -0.0063 -0.0359 0.0227 45 N2 2px 0.9134 -0.1043 0.0160 -0.6692 -0.0777 0.1887 -0.1379 46 N2 2pz -0.4676 0.0289 0.0380 -0.0823 0.0038 0.0725 0.0254 47 N2 2pz 1.2448 -0.0318 -0.2276 0.5530 0.0235 -0.5020 -0.2532 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9896 1.9851 1.9715 1.0395 0.9863 0.0173 0.0071 0.0067 0.0047 0.0034 1 FE 2py 0.1302 -0.0874 0.0292 -0.0011 -0.0021 0.0453 -0.0457 -0.0368 -0.1105 -0.0531 2 FE 2py 0.8595 -0.5863 0.2013 -0.0078 -0.0155 0.3755 -0.4158 -0.3422 -1.0775 -0.5488 3 FE 2py 0.4437 -0.3242 0.0775 0.0083 0.0060 -0.1206 0.3248 0.2568 1.0326 0.6145 4 FE 2py 0.0256 0.0050 -0.2126 0.0477 0.0721 -0.9962 1.2003 0.6390 1.2718 1.2106 5 FE 2py 0.1998 0.3838 0.0732 -0.0614 -0.0776 0.0210 -0.1330 0.2588 0.6399 -0.3187 6 FE 3d2- 0.0100 0.0395 0.1127 -0.3859 1.2123 -0.1409 -0.5073 -0.4769 0.3613 0.1235 7 FE 3d2- 0.0248 0.0607 0.0771 -0.1164 0.3039 0.0936 1.0503 0.7892 -0.9664 -0.2237 8 FE 3d2- -0.0245 -0.0405 0.0485 0.0013 -0.0294 0.2155 -0.0718 0.0497 -0.1306 -0.0645 9 FE 3d1- 0.0257 0.0664 0.1095 1.2102 0.4027 0.0135 -0.5103 0.6304 0.0366 0.1407 10 FE 3d1- 0.0437 0.0923 0.0798 0.3243 0.0895 -0.0600 1.1483 -1.3181 -0.3898 -0.2506 11 FE 3d1- 0.1855 0.3646 0.1567 -0.1291 -0.1435 0.3989 -0.5521 -0.2095 -0.0670 -0.2745 12 FE 4f3- -0.0002 0.0009 0.0001 -0.0001 -0.0002 0.0013 -0.0021 -0.0012 -0.0054 -0.0054 13 FE 4f2- 0.0013 0.0008 -0.0026 0.0001 0.0010 -0.0019 -0.0076 -0.0042 -0.0161 -0.0126 14 FE 4f1- -0.0020 0.0012 0.0007 0.0001 -0.0001 0.0133 -0.0067 -0.0160 -0.0055 -0.0342 15 O23 2pz -0.1359 -0.0725 0.7916 -0.0653 -0.1694 -1.1906 -0.3267 0.0737 -0.4802 -0.0447 16 O23 2pz -0.1418 -0.1147 0.6384 -0.0604 -0.1572 0.6750 0.0801 0.1462 1.1735 0.3181 17 O23 2pz 0.1408 0.2960 0.1656 -0.0818 -0.0912 0.2287 0.1829 0.3380 1.3363 0.4065 18 N1 1s 0.0916 0.1705 0.0418 -0.0217 -0.0277 0.0548 -0.0435 -0.0479 -0.1559 0.3445 19 N1 2px -0.2268 -0.4301 -0.0948 0.0560 0.0831 -0.0995 0.1770 0.1259 0.2146 -0.5513 20 N1 2px -0.2055 -0.3934 -0.1137 0.0791 0.1024 -0.1728 0.4159 -0.1802 -0.3575 0.8874 21 N1 2py -0.3849 -0.7333 -0.1768 0.1085 0.1384 -0.2266 0.3034 0.1109 0.4049 -0.9683 22 N1 2py -0.4825 -0.9132 -0.2028 0.1812 0.2326 -0.2152 0.8778 -0.2914 -0.6758 1.5863 23 N1 2pz -0.3217 -0.6105 -0.1370 0.0931 0.1090 -0.1566 0.2373 0.0352 0.3628 -0.7763 24 N1 2pz -0.3827 -0.7315 -0.1938 0.1547 0.1929 -0.2889 0.8368 -0.1509 -0.4524 1.3837 25 N2 2py 0.0039 0.0056 -0.0063 0.0057 -0.0027 -0.0270 -0.0015 -0.0535 0.0164 -0.0070 26 N2 2py -0.0635 -0.1162 -0.0029 0.0221 0.0277 0.0429 0.0783 0.0103 -0.0303 0.0247 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py 0.0085 -0.0240 -0.0007 -0.0871 0.0100 0.0031 -0.0001 0.0123 -0.0019 -0.0165 2 FE 2py 0.1006 -0.2788 -0.0068 -1.1346 0.1257 0.1230 0.0028 -0.3596 -0.0664 0.2072 3 FE 2py -0.1445 0.4104 0.0079 1.6532 -0.3309 -0.2278 -0.0041 0.6791 0.1771 -0.4793 4 FE 2py 0.3523 -0.9815 -0.0026 -3.4803 2.8572 0.9347 0.0055 -3.0805 -1.1658 2.8328 5 FE 2py 0.0370 -0.0418 0.0185 -0.4875 -0.0691 0.3352 0.0162 -1.7567 0.2750 0.9391 6 FE 3d2- 0.0117 -0.0252 0.0013 -0.1459 -0.0248 0.1717 0.0009 0.1036 -0.0822 -0.0684 7 FE 3d2- -0.0438 0.0935 -0.0027 0.5231 0.0038 -0.6637 -0.0024 -0.4610 0.4563 0.3319 8 FE 3d2- -0.0229 0.1165 -0.0082 0.1239 -0.9515 2.6685 0.0243 1.0633 -2.2687 -3.6154 9 FE 3d1- -0.0108 -0.0396 0.0014 -0.1669 0.0281 -0.1803 -0.0028 0.0984 0.0264 0.0480 10 FE 3d1- 0.0136 0.1630 -0.0041 0.6716 -0.2141 0.7092 0.0127 -0.4761 -0.1021 -0.3553 11 FE 3d1- -0.2915 0.3159 0.0423 0.2402 -2.5119 -3.5125 -0.0258 1.9175 3.5013 0.4512 12 FE 4f3- 0.0265 -0.1250 1.4064 0.0331 0.0024 0.0015 0.0528 0.0021 -0.0036 -0.0008 13 FE 4f2- -0.1561 1.3549 0.1300 -0.3027 0.1616 -0.0067 -0.0020 0.0177 -0.0606 0.0599 14 FE 4f1- -1.3978 -0.1801 0.0106 -0.0305 0.0799 0.0541 0.0005 -0.0160 -0.0314 0.0285 15 O23 2pz -0.0559 0.0911 0.0045 0.2085 -0.5510 0.0540 0.0078 -0.3480 0.2779 -0.2839 16 O23 2pz 0.1754 -0.4051 -0.0143 -1.0967 1.8936 -0.0360 -0.0232 0.8085 -1.0740 1.2451 17 O23 2pz -0.0320 -0.1406 0.0570 -1.6316 -0.7705 -1.5614 0.0212 -4.0060 3.2843 2.1123 18 N1 1s 0.0013 0.0005 -0.0012 0.0459 0.0057 -0.0099 -0.0005 0.1257 0.0600 -0.1169 19 N1 2px 0.0052 -0.0023 0.0078 -0.0935 -0.3577 0.4942 -0.9762 0.3163 0.3366 0.6193 20 N1 2px -0.0017 -0.0602 0.0739 -0.1757 0.2274 -0.7645 -0.9639 0.1932 0.9550 1.5324 21 N1 2py 0.0181 -0.0371 -0.0022 -0.2484 0.2256 0.1291 0.5662 0.2148 0.8063 -0.4436 22 N1 2py 0.0227 -0.0845 -0.0371 -0.1464 0.9445 0.1290 0.5501 -0.5848 0.3978 0.2020 23 N1 2pz 0.0000 -0.0071 0.0033 -0.1575 -0.5917 -0.6244 -0.0021 -0.2176 -1.0127 -0.0412 24 N1 2pz 0.0479 -0.1964 -0.0136 -0.4651 0.6245 0.8660 0.0047 -0.4468 -2.0065 -0.3696 25 N2 2py 0.0045 -0.0174 0.0031 -0.0423 0.4096 -0.3459 -0.5731 -0.1800 0.1140 -0.7538 26 N2 2py 0.0141 -0.0016 0.0324 0.0831 0.2616 0.7452 -0.5432 -0.4691 -0.6260 -1.2309 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0001 -0.0203 0.0516 -0.1930 1.7482 0.1627 2 FE 2py 0.0003 0.0258 0.0059 -0.0576 1.2112 0.1209 3 FE 2py -0.0011 -0.0982 0.0515 -0.1123 -0.7427 -0.0918 4 FE 2py 0.0066 0.9760 -0.2936 0.9482 0.9047 0.4005 5 FE 2py 0.0061 -0.6149 -0.6854 0.4105 -0.2489 5.9291 6 FE 3d2- -0.0002 -0.0195 -0.0003 0.0119 -0.0016 0.0079 7 FE 3d2- 0.0009 0.1020 -0.0342 -0.0928 0.0058 -0.0380 8 FE 3d2- -0.0105 -0.5454 2.5407 0.3385 -0.1763 -1.0800 9 FE 3d1- 0.0001 -0.0250 -0.0101 0.0031 0.0038 -0.0018 10 FE 3d1- -0.0010 0.1187 0.1330 -0.0267 -0.0250 -0.0036 11 FE 3d1- 0.0047 -1.0126 -1.8996 -1.5074 -0.3294 -1.2578 12 FE 4f3- -0.0439 0.0004 0.0009 0.0016 0.0001 -0.0017 13 FE 4f2- 0.0005 0.0172 0.0127 0.0070 0.0061 -0.0121 14 FE 4f1- -0.0002 0.0178 -0.0184 -0.0041 0.0038 -0.0040 15 O23 2pz -0.0004 -0.0370 0.0598 -0.0727 -0.0086 0.0072 16 O23 2pz 0.0019 0.2266 -0.3371 0.5265 0.1820 -0.0551 17 O23 2pz 0.0107 0.2091 -1.1822 -1.5641 0.0519 2.5389 18 N1 1s -0.0052 2.0040 0.1914 0.2963 -0.0012 0.5116 19 N1 2px -1.0953 0.0920 0.7249 0.0410 -0.0034 0.0510 20 N1 2px 1.5293 0.1153 -2.1425 -0.1908 0.1301 -0.3772 21 N1 2py 0.6309 0.0506 -0.0107 0.7884 0.0766 0.1771 22 N1 2py -0.8796 0.4636 0.1942 -1.7187 -0.0674 -1.1125 23 N1 2pz 0.0007 0.4107 -0.5910 -0.8083 -0.0635 0.1441 24 N1 2pz -0.0041 -0.1011 1.7706 2.1519 0.3775 -0.9637 25 N2 2py -0.6333 -0.0582 -0.6345 0.3571 0.0411 0.0447 26 N2 2py 0.8769 0.1382 1.9546 -0.6914 -0.1460 -0.2302 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4860 0.4844 0.9679 1.8260 3.6501 0.1252 0.0625 2px 4.2662 0.0000 0.0000 1.5202 3.6360 1.1509 2.3994 2pz 4.7641 0.0000 0.0000 1.6502 3.3166 2.4457 1.2207 3d0 2.9768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2699 0.0000 0.0000 1.9168 3.2405 3.5852 -0.0339 3d2- 2.1483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8357 0.4844 0.9679 6.9132 13.8431 7.3070 3.6486 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00043424 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total -0.00069960 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.45417693 0.00000000 0.00000000 -214.54387731 0.00000000 -453.24049686 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.40804794 0.00000000 0.00000000 -30.50610573 0.00000000 3.55730151 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.43801015 0.00000000 0.00000000 119.30345959 0.00000000 -238.74146974 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.93364583 0.00000000 0.00000000 -17.08073251 0.00000000 34.01437834 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00023781 0.00020798 -0.00038551 0.00022234 -0.00019301 VJTIP -0.00000469 0.00000539 -0.00000425 0.00000430 0.00000075 VJTIM -0.00137086 0.00141118 -0.00135198 0.00139012 0.00007845 ATVX 0.00004019 -0.00017008 0.00012446 -0.00018150 -0.00018693 AIVX -0.00016572 0.00013757 -0.00010237 0.00012352 -0.00000699 VJAIP 0.00000993 -0.00001163 0.00001423 0.00000750 0.00002004 VJAIM -0.00001020 -0.00000960 0.00000190 0.00000610 -0.00001180 BVATP -0.00010205 0.00011587 -0.00010075 0.00011589 0.00002896 BVATM 0.00024646 -0.00024345 0.00024660 -0.00024579 0.00000381 BJATP 0.00000138 0.00001007 -0.00000263 -0.00000840 0.00000041 BJATM 0.00001800 0.00001063 0.00000523 -0.00000956 0.00002430 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00157538 0.00146393 -0.00155507 0.00142453 -0.00024199 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00014109 0.00009548 -0.00002365 0.00000599 -0.00006326 VJTIP 0.00000576 -0.00000301 -0.00000747 0.00000599 0.00000127 VJTIM -0.00109229 0.00112293 -0.00112762 0.00114105 0.00004407 ATVX 0.00004708 -0.00014897 0.00013243 -0.00016983 -0.00013929 AIVX -0.00013582 0.00012723 -0.00011899 0.00012943 0.00000186 VJAIP 0.00002815 -0.00001624 -0.00000332 0.00001296 0.00002154 VJAIM -0.00000200 -0.00001309 -0.00001624 0.00001030 -0.00002103 BVATP -0.00008740 0.00009554 -0.00008712 0.00009499 0.00001601 BVATM 0.00020039 -0.00019723 0.00020399 -0.00020114 0.00000601 BJATP -0.00001308 0.00001525 0.00001207 -0.00001409 0.00000015 BJATM -0.00000860 0.00001751 0.00001614 -0.00001636 0.00000870 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00119888 0.00109540 -0.00101978 0.00099929 -0.00012397 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6817 -3.1229 -3.1095 -1.5542 -1.5371 -0.9701 -0.9123 -0.8250 -0.7965 -0.7483 1 FE 1s 0.6130 -0.0011 0.0000 -0.0382 0.0106 -0.0812 -0.0066 -0.0534 -0.0017 0.0003 2 FE 1s 1.0869 -0.0026 0.0002 -0.0795 0.0221 -0.1745 -0.0141 -0.0966 -0.0030 0.0006 3 FE 1s 0.7211 0.0004 -0.0002 -0.0641 0.0178 -0.1417 -0.0123 -0.1655 -0.0053 0.0014 4 FE 1s 0.0238 0.0031 -0.0005 0.1664 -0.0470 0.2413 0.0201 0.0391 0.0012 -0.0015 5 FE 1s -0.0081 -0.0026 0.0004 -0.0131 0.0039 -0.0565 -0.0046 0.0252 0.0009 0.0004 6 FE 1s 0.0007 -0.0001 0.0000 -0.0039 0.0011 0.0118 0.0014 0.0473 0.0016 -0.0005 7 FE 2px 0.0000 0.0338 0.1542 -0.0025 -0.0088 -0.0009 0.0128 0.0002 -0.0118 0.0044 8 FE 2px 0.0003 0.2244 1.0231 -0.0175 -0.0613 -0.0067 0.0913 0.0017 -0.0844 0.0315 9 FE 2px 0.0001 0.1181 0.5381 -0.0055 -0.0191 -0.0024 0.0310 0.0023 -0.0667 0.0484 10 FE 2px 0.0001 0.0009 0.0051 0.0130 0.0452 0.0059 -0.0728 -0.0034 0.1094 -0.0585 11 FE 2px 0.0000 0.0000 0.0003 -0.0007 -0.0026 0.0004 -0.0035 -0.0090 0.2248 -0.2096 12 FE 2pz -0.0001 -0.1536 0.0337 0.0096 -0.0027 0.0152 0.0010 -0.0167 -0.0005 0.0002 13 FE 2pz -0.0006 -1.0183 0.2234 0.0669 -0.0186 0.1080 0.0071 -0.1196 -0.0039 0.0015 14 FE 2pz 0.0006 -0.5409 0.1185 0.0265 -0.0072 0.0307 0.0011 -0.1046 -0.0032 0.0012 15 FE 2pz -0.0010 -0.0054 0.0016 -0.0625 0.0172 -0.0425 -0.0002 0.2930 0.0089 -0.0034 16 FE 2pz 0.0010 0.0026 -0.0005 0.0100 -0.0030 0.0429 0.0054 0.1799 0.0053 -0.0022 17 FE 3d0 0.0025 0.0017 -0.0004 0.0024 -0.0003 0.0419 0.0021 -0.0072 -0.0024 -0.0005 18 FE 3d0 0.0019 0.0046 -0.0010 0.0049 -0.0012 0.0313 0.0021 0.0135 -0.0005 -0.0003 19 FE 3d0 0.0002 -0.0079 0.0013 0.0106 -0.0028 -0.0003 0.0002 0.0269 0.0011 0.0001 20 FE 3d1+ -0.0001 0.0004 0.0018 -0.0095 -0.0329 -0.0098 0.1322 -0.0042 0.0550 -0.0874 21 FE 3d1+ -0.0001 0.0003 0.0010 -0.0084 -0.0295 -0.0049 0.0653 -0.0037 0.0670 -0.0905 22 FE 3d1+ 0.0000 0.0004 0.0015 -0.0001 0.0008 -0.0026 0.0290 -0.0064 0.1468 -0.1412 23 FE 3d2+ 0.0002 -0.0002 -0.0012 0.0061 0.0215 0.0041 -0.0485 0.0031 -0.0983 -0.0405 24 FE 3d2+ 0.0007 -0.0002 -0.0006 0.0045 0.0173 0.0008 -0.0199 0.0020 -0.0857 -0.0134 25 FE 3d2+ -0.0002 0.0003 0.0014 0.0021 0.0073 0.0035 -0.0474 0.0071 -0.1742 0.1444 26 FE 4f0 -0.0003 -0.0009 0.0002 0.0010 -0.0003 -0.0001 0.0001 -0.0010 0.0009 -0.0007 27 FE 4f1+ 0.0000 0.0002 0.0010 0.0003 0.0010 0.0002 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0003 -0.0004 -0.0017 0.0000 0.0023 0.0008 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0004 0.0003 0.0012 -0.0003 0.0007 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0004 -0.0002 0.0898 0.0774 -0.1418 0.1811 0.0233 0.0083 0.0416 31 H1 1s -0.0006 0.0006 -0.0007 0.0030 0.0113 -0.0552 0.0781 0.0447 0.0938 -0.0512 32 H2 1s 0.0004 0.0010 0.0000 0.1006 -0.1314 -0.2400 -0.2085 0.0517 -0.0062 -0.0425 33 H2 1s -0.0011 0.0014 0.0003 -0.0028 -0.0117 -0.0913 -0.0874 0.1017 -0.0890 0.0502 34 O1 1s -0.0006 -0.0038 -0.0031 -0.3395 -0.2800 -0.0102 0.0538 0.0248 0.0281 0.0104 35 O1 1s -0.0001 0.0053 0.0053 0.3927 0.3310 0.0255 -0.0955 -0.0303 0.0127 -0.1012 36 O1 2px -0.0007 -0.0039 -0.0031 0.0202 0.0261 -0.2945 0.3768 0.0568 0.0287 0.0748 37 O1 2px -0.0003 -0.0043 -0.0016 0.0055 0.0027 -0.2374 0.3134 0.0233 -0.0103 0.0896 38 O1 2px 0.0017 -0.0003 -0.0002 0.0253 0.0062 -0.0199 0.0600 -0.0226 -0.1092 0.1010 39 O23 1s -0.0011 -0.0052 0.0053 -0.3857 0.4831 -0.0092 -0.0559 0.0542 -0.0250 -0.0103 40 O23 1s -0.0002 0.0061 -0.0072 0.4412 -0.5651 0.0310 0.1009 -0.0608 -0.0168 0.1008 41 O23 2px 0.0008 0.0030 -0.0017 -0.0067 0.0235 0.2568 0.1175 -0.0692 0.4231 0.6048 42 O23 2px 0.0005 0.0039 0.0007 -0.0036 0.0046 0.2061 0.1041 -0.0314 0.3163 0.5337 43 O23 2px -0.0017 0.0004 0.0000 -0.0199 0.0136 0.0139 0.0128 0.0358 -0.2021 0.3268 44 O23 2py 0.0008 0.0045 -0.0051 -0.0165 0.0301 0.4283 0.4339 -0.1059 -0.2176 -0.2605 45 O23 2py 0.0003 0.0055 -0.0046 -0.0086 0.0059 0.3443 0.3570 -0.0441 -0.1974 -0.2033 46 O23 2py -0.0029 0.0004 -0.0005 -0.0353 0.0210 0.0216 0.0659 0.0447 -0.0059 -0.0724 47 N1 1s 0.0020 -0.0019 0.0021 0.0036 -0.0020 0.0249 0.0105 0.1485 0.0918 -0.0724 48 N1 2px 0.0002 0.0015 -0.0013 -0.0053 0.0032 -0.0563 -0.0252 -0.3555 -0.2259 0.1729 49 N1 2px -0.0008 0.0003 -0.0036 -0.0073 -0.0123 -0.0411 -0.0109 -0.2859 -0.3557 0.2900 50 N1 2py 0.0003 0.0025 -0.0026 -0.0097 0.0036 -0.0975 -0.0428 -0.6147 -0.4033 0.3185 51 N1 2py -0.0014 0.0015 -0.0018 -0.0050 0.0062 -0.0693 -0.0475 -0.5023 -0.4189 0.3186 52 N1 2pz 0.0003 0.0019 -0.0021 -0.0088 0.0032 -0.0805 -0.0337 -0.4908 -0.3353 0.2547 53 N1 2pz -0.0019 0.0060 -0.0031 -0.0053 0.0014 -0.0774 -0.0392 -0.6106 -0.3583 0.2955 54 N2 1s 0.0010 -0.0014 -0.0013 0.0021 0.0003 0.0132 -0.0052 0.0795 -0.0846 0.0700 55 N2 2px 0.0000 -0.0020 -0.0017 0.0061 -0.0006 0.0599 -0.0251 0.3816 -0.4281 0.3509 56 N2 2px 0.0009 -0.0015 -0.0025 0.0028 -0.0042 0.0442 -0.0279 0.3208 -0.5131 0.4120 57 N2 2pz 0.0000 0.0013 0.0013 -0.0046 0.0009 -0.0427 0.0164 -0.2645 0.3115 -0.2468 58 N2 2pz -0.0010 0.0035 0.0012 -0.0027 0.0013 -0.0419 0.0203 -0.3262 0.3290 -0.2859 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0178 -0.9850 -0.8151 -0.1869 -0.1545 -0.1423 -0.0891 -0.0699 -0.0408 -0.0112 1 FE 1s -0.0033 -0.0005 0.0003 -0.0350 0.0004 0.0162 -0.0540 -0.0005 0.0004 0.0033 2 FE 1s -0.0062 -0.0007 0.0006 -0.0828 0.0007 0.0275 -0.1231 -0.0015 0.0010 0.0072 3 FE 1s -0.0077 -0.0019 0.0001 -0.0575 0.0019 0.0667 -0.1116 -0.0001 0.0005 0.0073 4 FE 1s 0.0634 0.0141 -0.0003 0.5328 0.0054 -0.1365 1.0435 -0.0129 -0.0190 -1.2980 5 FE 1s -0.0117 -0.0022 0.0001 0.0545 0.0204 0.8143 2.6065 0.0497 -0.0386 -0.2185 6 FE 1s -0.0030 -0.0008 0.0000 0.9410 -0.0062 -0.4495 -1.7718 -0.0220 0.0210 0.3753 7 FE 2px 0.0005 -0.0021 0.0016 -0.0001 0.0055 -0.0001 -0.0001 0.0047 0.0018 0.0001 8 FE 2px 0.0040 -0.0152 0.0113 -0.0005 0.0400 -0.0010 -0.0010 0.0344 0.0130 0.0010 9 FE 2px -0.0032 0.0118 0.0013 0.0001 -0.0188 0.0009 -0.0004 0.0267 0.0147 -0.0001 10 FE 2px 0.0031 -0.0114 -0.0180 -0.0016 0.5448 -0.0256 0.0196 -1.0365 0.1247 -0.0080 11 FE 2px 0.0198 -0.0736 0.0111 0.0095 -1.9002 0.0794 -0.0329 1.4500 -0.7355 0.0116 12 FE 2pz 0.0020 0.0005 0.0000 0.0003 -0.0003 -0.0054 0.0034 -0.0001 -0.0002 -0.0107 13 FE 2pz 0.0142 0.0038 0.0000 0.0021 -0.0020 -0.0391 0.0243 -0.0010 -0.0011 -0.0779 14 FE 2pz 0.0041 0.0010 0.0000 0.0466 0.0007 0.0207 0.0711 0.0009 -0.0013 -0.0282 15 FE 2pz -0.0327 -0.0084 -0.0001 -0.4324 -0.0161 -0.4537 -0.7084 0.0016 0.0238 1.1370 16 FE 2pz 0.0141 0.0036 -0.0001 0.4486 0.0893 2.3163 0.5227 -0.0121 -0.0369 -3.1159 17 FE 3d0 1.1552 0.3027 -0.0053 -0.0231 -0.0012 -0.0293 -0.0327 0.0008 -0.0012 -0.1117 18 FE 3d0 0.3903 0.1034 -0.0006 -0.0180 -0.0002 -0.0072 -0.0313 -0.0008 -0.0004 -0.1355 19 FE 3d0 0.0384 0.0105 0.0005 0.0928 -0.0152 -0.3636 0.3645 0.0058 0.0042 1.4488 20 FE 3d1+ -0.2580 0.9723 -0.7438 0.0011 0.0092 -0.0009 0.0029 -0.0454 0.0932 -0.0007 21 FE 3d1+ -0.0756 0.2848 -0.2245 -0.0008 -0.0337 0.0018 -0.0021 0.0434 0.0282 -0.0009 22 FE 3d1+ 0.0252 -0.0959 0.0181 -0.0039 0.2571 -0.0089 -0.0045 0.1891 -0.1057 -0.0012 23 FE 3d2+ 0.1900 -0.7372 -0.9877 0.0003 0.0261 -0.0009 0.0003 0.0621 0.0484 -0.0004 24 FE 3d2+ 0.0552 -0.2187 -0.3000 -0.0004 0.0172 -0.0003 0.0001 -0.0349 0.0487 0.0004 25 FE 3d2+ -0.0323 0.1208 -0.0139 -0.0014 -0.0828 0.0048 -0.0149 0.9356 -0.3943 0.0013 26 FE 4f0 -0.0023 -0.0008 0.0001 -0.0008 0.0001 0.0007 -0.0014 0.0006 0.0006 0.0040 27 FE 4f1+ 0.0000 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ 0.0002 -0.0009 -0.0003 0.0001 -0.0001 -0.0002 0.0000 -0.0011 -0.0027 -0.0006 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0288 -0.0286 0.0114 0.0152 -0.0054 -0.0224 0.0436 -0.0387 0.0454 -0.0072 31 H1 1s 0.0222 -0.0586 0.0112 -0.0603 -0.0771 0.0323 -0.1827 0.3642 -0.2343 -0.1259 32 H2 1s 0.0304 0.0442 -0.0116 0.0292 0.0024 -0.0443 0.0829 0.0377 -0.0459 -0.0124 33 H2 1s -0.0037 0.0639 -0.0113 -0.1234 0.0764 0.0574 -0.3536 -0.3832 0.2469 -0.2531 34 O1 1s 0.0220 -0.0593 0.0049 0.0403 -0.0401 -0.0387 0.0616 -0.0493 0.0320 -0.0300 35 O1 1s -0.0557 0.0914 -0.0009 -0.1286 0.2103 0.1180 -0.2291 0.0382 -0.0276 0.0564 36 O1 2px 0.0468 -0.0689 0.0167 -0.0268 0.0634 0.0205 -0.0323 0.1088 -0.1037 -0.0183 37 O1 2px 0.0604 -0.0778 0.0171 0.0028 0.1239 0.0466 0.0091 0.0746 -0.1471 0.0074 38 O1 2px 0.0176 0.0050 0.0007 0.2496 0.4270 -0.1231 0.7635 -1.8800 1.3241 -0.1017 39 O23 1s -0.0044 0.0639 -0.0050 0.0786 0.0352 -0.0803 0.1187 0.0505 -0.0345 -0.0579 40 O23 1s -0.0330 -0.1143 0.0009 -0.2491 -0.1941 0.2547 -0.4487 -0.0437 0.0340 0.1060 41 O23 2px -0.0146 -0.0497 -0.1156 0.0242 0.1062 -0.0255 0.0283 -0.0526 -0.1224 0.0216 42 O23 2px -0.0259 -0.0510 -0.1161 -0.0060 0.0701 -0.0518 -0.0139 -0.0909 -0.1798 -0.0013 43 O23 2px -0.0425 0.0867 -0.0325 -0.2519 0.7569 0.0676 -0.7114 -0.4045 0.9334 0.0727 44 O23 2py -0.0290 -0.0748 0.0865 0.0447 0.0084 -0.0394 0.0500 0.1544 -0.0486 0.0328 45 O23 2py -0.0438 -0.0935 0.0871 -0.0077 0.0954 -0.0925 -0.0212 0.1324 -0.0630 -0.0097 46 O23 2py -0.0171 -0.0600 0.0194 -0.4283 0.0656 0.1732 -1.2305 -1.9504 1.0326 0.1496 47 N1 1s 0.0048 -0.0185 0.0043 -0.0611 0.0196 -0.0326 -0.0719 0.0020 0.0126 -0.0305 48 N1 2px -0.0171 0.0535 -0.0213 0.0398 -0.1104 -0.0352 0.0839 -0.1891 -0.2660 -0.0427 49 N1 2px -0.0210 0.1184 -0.0111 -0.0064 -0.0233 -0.2095 0.1470 -0.9450 -0.6369 0.0234 50 N1 2py -0.0305 0.0971 -0.0086 0.0690 0.0402 -0.0694 0.1470 0.0941 0.2474 -0.0835 51 N1 2py -0.0243 0.1602 -0.0266 -0.0101 0.1649 -0.3659 0.2432 0.4770 0.6238 0.0125 52 N1 2pz -0.0066 0.0841 -0.0170 0.0866 0.0176 0.1614 0.1509 -0.0944 -0.1192 0.4019 53 N1 2pz -0.0509 0.1261 -0.0177 0.0517 0.0920 0.1503 0.1608 -0.2945 -0.3352 1.0340 54 N2 1s -0.0052 0.0185 -0.0044 -0.0305 -0.0220 -0.0153 -0.0361 -0.0049 -0.0120 -0.0157 55 N2 2px -0.0279 0.1130 -0.0184 -0.0393 -0.0169 0.0397 -0.0829 -0.0190 0.0845 0.0458 56 N2 2px -0.0616 0.1905 -0.0289 0.0053 0.1530 0.2020 -0.1357 -0.0703 0.2248 -0.0157 57 N2 2pz 0.0292 -0.0781 0.0172 0.0438 -0.0078 0.0824 0.0753 0.0986 0.1240 0.2012 58 N2 2pz 0.0267 -0.1329 0.0179 0.0273 -0.0813 0.0844 0.0777 0.3037 0.3543 0.5197 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0084 0.0055 0.0531 0.0574 0.1275 0.1480 0.1841 0.2130 0.2182 0.2885 1 FE 1s 0.0005 -0.0069 0.0078 0.1765 -0.0007 -0.0115 0.0190 -0.0003 0.0018 0.0001 2 FE 1s 0.0005 0.0172 0.0150 0.3485 -0.0041 -0.0729 0.0296 -0.0023 0.0033 -0.0008 3 FE 1s 0.0037 -0.1443 0.0289 0.6143 0.0104 0.1926 0.0979 0.0071 0.0071 0.0048 4 FE 1s -0.0674 3.3744 -0.2373 -4.2883 -0.3690 -6.1408 1.4434 -0.1141 -0.0128 -0.0834 5 FE 1s 0.0333 -2.0877 0.1612 3.3296 0.1198 1.9817 -0.9312 0.0202 -0.0053 0.0163 6 FE 1s 0.0005 0.1235 -0.0234 -0.6090 0.0192 0.2870 0.2476 0.0124 0.0036 0.0055 7 FE 2px -0.0096 -0.0002 -0.0035 0.0002 -0.0274 0.0012 -0.0001 0.0079 0.0013 0.0174 8 FE 2px -0.0704 -0.0015 -0.0258 0.0017 -0.2007 0.0090 -0.0008 0.0578 0.0096 0.1281 9 FE 2px -0.0249 0.0007 0.0093 0.0001 -0.1550 0.0088 -0.0014 0.0498 0.0569 0.0843 10 FE 2px 0.5606 -0.0058 0.0591 -0.0039 2.4377 -0.1418 0.0236 -0.7518 -1.1948 0.0900 11 FE 2px -2.0680 -0.0144 -1.4768 0.0603 0.0355 0.0295 -0.0084 0.0070 0.8445 -1.5090 12 FE 2pz 0.0000 0.0143 0.0002 0.0051 0.0019 0.0296 0.0019 0.0005 -0.0003 0.0001 13 FE 2pz -0.0002 0.1047 0.0013 0.0370 0.0142 0.2172 0.0140 0.0038 -0.0023 0.0006 14 FE 2pz 0.0003 0.0028 0.0020 0.0418 0.0083 0.1482 -0.0325 0.0013 -0.0024 0.0011 15 FE 2pz 0.0074 -1.0848 -0.0318 -0.9965 -0.0352 -0.5249 -0.8202 -0.0052 0.0146 0.0129 16 FE 2pz -0.0141 1.2207 -0.0008 0.4282 -0.0477 -0.6037 -0.0014 -0.0173 -0.0043 -0.0090 17 FE 3d0 0.0013 -0.1114 0.0024 0.0569 -0.0059 -0.1058 0.1498 0.0008 0.0031 -0.0003 18 FE 3d0 -0.0004 -0.0030 -0.0048 -0.0921 -0.0086 -0.1200 0.2350 0.0044 0.0053 -0.0010 19 FE 3d0 0.0047 -0.1571 0.0570 1.1276 0.0765 1.2402 -4.3830 -0.0716 -0.0748 -0.0054 20 FE 3d1+ -0.0399 -0.0005 -0.0178 -0.0039 -0.0703 0.0080 -0.0003 -0.0726 0.0844 -0.0850 21 FE 3d1+ -0.0330 -0.0014 -0.0244 0.0094 0.0964 -0.0032 0.0039 -0.1318 0.0462 -0.0704 22 FE 3d1+ 0.6438 0.0240 0.9465 -0.0385 0.1102 -0.0662 -0.0474 2.0376 0.4522 1.4065 23 FE 3d2+ -0.0488 -0.0001 -0.0382 -0.0001 0.0388 0.0011 0.0022 -0.1649 0.0222 0.0761 24 FE 3d2+ -0.0535 -0.0019 -0.0674 0.0059 -0.0632 0.0066 0.0033 -0.1500 -0.0714 0.0502 25 FE 3d2+ 0.9015 0.0336 0.9910 -0.0421 0.1901 -0.0638 -0.0566 3.2366 -0.2103 -2.0345 26 FE 4f0 -0.0007 -0.0014 0.0005 0.0037 0.0006 -0.0014 -0.0011 0.0000 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0009 -0.0015 0.0000 0.0003 0.0005 0.0056 0.0021 28 FE 4f2+ 0.0023 -0.0005 -0.0012 0.0000 0.0025 -0.0004 -0.0003 -0.0025 -0.0040 -0.0056 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0008 -0.0061 0.0021 -0.0010 0.0002 0.0002 30 H1 1s -0.0104 0.0728 0.0372 -0.0637 0.0188 0.0784 -0.0419 -0.0221 0.1749 -0.0199 31 H1 1s -0.1710 0.2223 0.0548 -0.4652 0.2790 0.8440 -0.2140 0.0114 2.3580 -0.7020 32 H2 1s 0.0076 0.1427 -0.0457 -0.1205 -0.0062 0.1534 -0.0771 0.0259 -0.1763 0.0236 33 H2 1s 0.1685 0.4051 -0.1063 -0.9016 -0.1437 1.6766 -0.3392 0.0611 -2.3513 0.7651 34 O1 1s 0.0430 0.0204 0.0296 -0.0746 0.0557 0.0700 0.0252 -0.0231 0.0344 -0.0772 35 O1 1s -0.0925 -0.0565 -0.0998 0.2849 -0.5894 -0.6083 -0.0687 0.0795 -0.3368 1.1203 36 O1 2px 0.0160 -0.0839 -0.0738 -0.0638 0.0280 0.0193 0.0272 -0.0434 -0.2278 0.0436 37 O1 2px 0.0524 -0.1829 -0.1675 -0.0075 0.1011 0.0063 -0.0300 -0.1728 -0.7396 0.0009 38 O1 2px 0.7116 0.8236 0.7614 0.4050 -0.4733 -1.3060 -0.2896 -0.4517 -2.1250 2.0797 39 O23 1s -0.0435 0.0393 -0.0393 -0.1425 -0.0422 0.1443 0.0501 0.0301 -0.0360 0.0788 40 O23 1s 0.0912 -0.1030 0.1321 0.5440 0.4787 -1.2768 -0.1467 -0.1291 0.3456 -1.1482 41 O23 2px -0.1272 0.0811 -0.1526 0.0749 -0.0179 -0.0240 -0.0265 0.2186 -0.0838 0.0828 42 O23 2px -0.1963 0.1758 -0.3287 0.0312 0.0586 -0.0277 0.0349 0.5697 -0.2401 0.0637 43 O23 2px 2.4129 -0.8065 3.0074 -0.5505 -1.0255 1.2978 0.3147 1.5534 -1.6218 1.1598 44 O23 2py 0.0882 0.1461 0.0123 0.1130 0.0343 -0.0329 -0.0356 -0.1745 -0.2080 0.0083 45 O23 2py 0.1654 0.3096 -0.0042 0.0227 0.0720 -0.0191 0.0909 -0.5138 -0.6983 -0.0173 46 O23 2py -0.5227 -1.4974 -0.8785 -0.6927 0.3139 2.2464 0.6028 -1.2628 -1.4694 1.8184 47 N1 1s -0.0180 0.1022 -0.0249 0.0767 -0.0603 0.0406 0.0363 0.0100 -0.0051 -0.0730 48 N1 2px 0.3685 -0.0826 -0.1581 -0.1122 -0.1627 -0.0282 -0.0713 -0.1489 0.0944 0.0309 49 N1 2px 1.0248 -0.2435 -0.8118 -0.3837 -0.6357 -0.2780 -0.9573 -1.9367 0.4984 0.9924 50 N1 2py 0.0231 -0.1444 -0.0629 -0.1992 0.1123 -0.0771 -0.1276 0.1021 -0.0704 -0.0980 51 N1 2py 0.3147 -0.3969 0.1372 -0.7135 1.1998 -0.7024 -1.7340 1.3098 -0.2697 -0.0522 52 N1 2pz -0.0945 -0.0062 0.2194 -0.2250 -0.0312 0.0022 0.2879 -0.0426 -0.1008 -0.1411 53 N1 2pz -0.2989 -0.1664 0.8113 -1.3721 0.3750 -0.6609 2.4387 -0.6787 -0.3493 0.0777 54 N2 1s 0.0171 0.0518 0.0289 0.0364 0.0637 0.0136 0.0178 -0.0092 0.0049 0.0726 55 N2 2px 0.2045 0.0855 -0.1179 0.1221 0.0249 0.0390 0.0729 0.0193 -0.0097 -0.0694 56 N2 2px 0.7866 0.2450 -0.2321 0.4230 0.7880 0.2860 0.9795 0.2335 0.0510 0.4629 57 N2 2pz 0.0942 -0.0013 -0.2311 -0.0976 0.0334 -0.0044 0.1403 0.0504 0.1049 0.1430 58 N2 2pz 0.2972 -0.0765 -0.8905 -0.6287 -0.4229 -0.3081 1.1919 0.7388 0.4053 -0.0741 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3406 0.6513 0.7795 0.8398 0.9055 1.1539 1.1952 1.2351 1.2757 1 FE 1s 0.1193 0.0447 0.0001 0.0016 -0.0006 0.0003 -0.0133 0.0002 0.0004 2 FE 1s 0.2289 0.1864 -0.0023 0.0707 0.0006 0.0014 -0.0315 0.0002 0.0022 3 FE 1s 0.4895 -0.2386 0.0094 -0.2762 -0.0079 -0.0018 -0.0576 0.0008 -0.0040 4 FE 1s -3.6569 2.2992 -0.0388 0.0167 0.0305 0.0016 1.8884 0.0024 0.0012 5 FE 1s -0.2121 -0.4340 0.0082 -0.0277 -0.0100 -0.0064 0.4508 -0.0018 -0.0195 6 FE 1s 0.3113 -0.2135 0.0018 0.0010 0.0006 0.0014 -0.2445 0.0006 0.0059 7 FE 2px -0.0001 -0.0004 -0.0268 -0.0003 -0.0140 -0.0115 0.0002 -0.0148 0.0042 8 FE 2px -0.0005 -0.0031 -0.2024 -0.0020 -0.1060 -0.0882 0.0017 -0.1133 0.0324 9 FE 2px -0.0035 0.0032 0.1223 0.0020 0.0510 0.0918 -0.0014 0.0856 -0.0125 10 FE 2px 0.0234 -0.0053 -0.0783 -0.0098 0.0833 -0.8510 0.0102 0.0197 0.3627 11 FE 2px 0.0065 0.0041 0.6108 0.0067 0.6392 0.4737 -0.0134 0.2992 -0.7130 12 FE 2pz -0.0187 0.0384 -0.0003 -0.0026 0.0002 0.0003 -0.0057 0.0001 0.0001 13 FE 2pz -0.1377 0.2881 -0.0022 -0.0197 0.0015 0.0023 -0.0440 0.0009 0.0006 14 FE 2pz -0.1807 -0.1386 -0.0015 0.1243 -0.0008 -0.0027 0.0449 -0.0014 0.0003 15 FE 2pz 2.6383 -0.0642 0.0117 -0.0999 -0.0060 0.0047 -0.9320 0.0010 0.0043 16 FE 2pz -0.3291 -0.5180 0.0071 -0.7464 0.0003 0.0054 0.1077 -0.0050 -0.0149 17 FE 3d0 0.0369 -0.2240 -0.0033 0.8586 0.0008 -0.0085 0.1083 -0.0003 -0.0054 18 FE 3d0 0.1451 0.3458 0.0078 -1.5598 -0.0015 0.0132 -0.1290 0.0009 0.0086 19 FE 3d0 -1.8138 -0.6258 -0.0171 2.0301 0.0064 -0.0105 -0.2268 -0.0099 -0.0121 20 FE 3d1+ -0.0044 0.0019 0.3400 -0.0028 -0.4639 -0.5359 -0.0075 0.0361 -0.1990 21 FE 3d1+ 0.0102 -0.0055 -1.0173 0.0057 0.8260 1.2749 0.0140 -0.0662 0.4046 22 FE 3d1+ -0.0352 0.0085 1.0822 0.0055 -0.7530 -0.1920 -0.0077 0.4874 -0.2088 23 FE 3d2+ -0.0012 -0.0006 0.0649 0.0043 -0.6277 0.4997 0.0079 0.1131 0.1688 24 FE 3d2+ 0.0043 0.0042 0.1303 -0.0117 1.4291 -1.1583 -0.0181 -0.2542 -0.4058 25 FE 3d2+ -0.0081 -0.0106 -0.5445 0.0075 -2.0531 0.6812 0.0144 0.7410 0.2456 26 FE 4f0 0.0062 -0.0041 0.0004 0.0109 0.0002 0.0004 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0003 0.0000 0.0040 0.0000 -0.0028 0.0030 -0.0003 0.0000 -0.0069 28 FE 4f2+ 0.0005 -0.0001 -0.0005 -0.0002 -0.0035 -0.0074 0.0002 -0.0060 0.0022 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0015 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0285 0.0844 0.1688 -0.0911 0.0397 -0.4643 0.7833 0.0788 0.7225 31 H1 1s 1.4346 -0.3337 -0.1376 0.1205 0.2213 1.2298 -1.4193 -0.0548 -1.5230 32 H2 1s 0.0607 0.1639 -0.1695 -0.1823 -0.0378 0.4554 1.5195 -0.0740 -0.7631 33 H2 1s 2.9090 -0.6676 0.1537 0.2280 -0.2333 -1.2110 -2.7178 0.0487 1.5708 34 O1 1s -0.0288 -0.0141 0.0176 0.0139 -0.0007 -0.1768 0.0201 -0.0158 0.0248 35 O1 1s -0.0576 -0.0338 0.2499 -0.1152 0.0862 -0.0770 0.2270 -0.0116 0.3256 36 O1 2px -0.2471 0.0911 0.0832 -0.0384 -0.0642 -0.0030 -0.2680 0.0590 -0.3754 37 O1 2px -0.7124 0.0324 0.1086 0.1006 0.0142 -0.5100 0.2434 -0.1446 0.2801 38 O1 2px -1.4489 0.2705 -0.0129 0.1296 -0.0649 -1.1001 0.8192 -0.1303 1.0608 39 O23 1s -0.0580 -0.0285 -0.0193 0.0305 0.0038 0.1756 0.0410 0.0153 -0.0239 40 O23 1s -0.0908 -0.0795 -0.2424 -0.2383 -0.0873 0.0716 0.4317 0.0125 -0.3396 41 O23 2px 0.2458 -0.0895 -0.2241 0.0347 0.2052 -0.0386 0.2518 0.0466 -0.1735 42 O23 2px 0.7206 -0.0335 0.3449 -0.1023 -0.1874 -0.1423 -0.2303 0.0264 0.1102 43 O23 2px 1.4331 -0.2727 -0.5874 -0.1393 -1.5169 -0.5093 -0.7691 -0.0012 0.9101 44 O23 2py 0.4279 -0.1518 0.2299 0.0650 -0.1958 0.0104 0.4333 0.0427 -0.3438 45 O23 2py 1.2618 -0.0628 -0.0594 -0.1851 0.1160 -0.5011 -0.3926 -0.1798 0.2498 46 O23 2py 2.5184 -0.4591 0.3501 -0.2422 0.7834 -0.9630 -1.3643 -0.1484 0.7378 47 N1 1s -0.0277 0.1291 -0.1240 0.0402 -0.0523 -0.0190 -0.0024 -0.0130 0.0128 48 N1 2px -0.0888 -0.5762 0.0389 -0.1368 0.2385 0.0185 -0.0424 1.2796 -0.7955 49 N1 2px 0.0403 0.5073 -0.8132 0.3717 0.2472 0.0354 -0.1129 -1.2194 0.7041 50 N1 2py -0.1540 -0.9940 0.7041 -0.2308 0.1762 0.3824 -0.0567 -1.0344 0.0651 51 N1 2py 0.0595 0.8775 -0.7508 0.6507 -0.7384 -0.0835 -0.1966 0.8539 0.2507 52 N1 2pz -0.0769 -0.5064 0.4006 -0.2363 0.2214 0.2570 0.2274 0.5612 0.4624 53 N1 2pz 0.7815 1.4625 -0.8182 -0.0669 -0.1882 -0.1414 -0.0012 -0.5135 -0.1119 54 N2 1s -0.0147 0.0661 0.1223 0.0214 0.0516 0.0184 -0.0013 0.0131 -0.0121 55 N2 2px 0.0889 0.5815 0.6160 0.1445 0.2656 0.3367 0.0363 -0.2611 -0.3590 56 N2 2px -0.0363 -0.5196 -1.0352 -0.3845 -0.5189 -0.0527 0.1230 0.1369 0.5758 57 N2 2pz -0.0409 -0.2567 -0.3933 -0.1253 -0.2187 -0.2529 0.1070 -0.5702 -0.4977 58 N2 2pz 0.3753 0.7407 0.8065 -0.0238 0.1864 0.1403 -0.0061 0.5286 0.1545 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1118 -1.5322 -0.9062 -0.7965 -0.7496 -0.7165 -0.9831 -1.0359 -0.1545 -0.0701 1 FE 2py -0.1580 -0.0091 0.0131 -0.0113 -0.0051 0.0001 0.0022 0.0014 0.0055 -0.0048 2 FE 2py -1.0480 -0.0636 0.0934 -0.0807 -0.0366 0.0006 0.0164 0.0099 0.0400 -0.0350 3 FE 2py -0.5505 -0.0196 0.0318 -0.0633 -0.0519 0.0024 -0.0128 0.0012 -0.0189 -0.0270 4 FE 2py -0.0050 0.0473 -0.0756 0.1066 0.0655 -0.0026 0.0097 -0.0166 0.5501 1.0318 5 FE 2py -0.0002 -0.0026 -0.0067 0.2139 0.2211 -0.0120 0.0707 0.0047 -1.9061 -1.4138 6 FE 3d2- -0.0012 -0.0201 0.0418 0.0896 -0.0309 0.0050 -0.7348 1.0351 -0.0222 0.0558 7 FE 3d2- -0.0005 -0.0175 0.0174 0.0851 -0.0078 0.0032 -0.1905 0.2776 -0.0163 -0.0362 8 FE 3d2- 0.0012 -0.0077 0.0444 0.1690 0.1511 -0.0077 0.1146 -0.0037 0.0904 0.9271 9 FE 3d1- -0.0013 -0.0318 0.1220 0.0484 0.0805 -0.0054 -1.0520 -0.7203 0.0091 0.0382 10 FE 3d1- -0.0006 -0.0307 0.0648 0.0638 0.0930 -0.0058 -0.2657 -0.1892 -0.0335 -0.0474 11 FE 3d1- -0.0016 0.0008 0.0283 0.1386 0.1506 -0.0084 0.0920 0.0200 0.2550 -0.1880 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0001 -0.0035 0.0001 0.0000 0.0000 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0015 0.0037 -0.0004 -0.0011 0.0006 0.0000 -0.0010 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 0.0000 0.0000 -0.0005 0.0001 -0.0001 0.0012 15 H2 1s -0.0003 -0.1723 -0.3292 -0.0243 0.0732 -0.0061 -0.0558 -0.0153 0.0067 -0.0647 16 H2 1s -0.0013 -0.0212 -0.1372 -0.1583 -0.0955 0.0033 -0.0968 -0.0103 0.1344 0.6339 17 O1 2py -0.0008 0.0039 -0.0759 0.3035 -0.3895 -0.3166 -0.0001 -0.0754 0.0514 0.0730 18 O1 2py -0.0017 0.0013 -0.0586 0.2402 -0.3367 -0.2671 -0.0048 -0.0754 0.0081 0.0875 19 O1 2py -0.0002 0.0008 -0.0115 -0.0879 -0.1952 -0.0724 -0.0573 -0.0113 0.3541 -0.3797 20 O23 1s -0.0067 0.6252 -0.0949 -0.0519 0.0166 -0.0036 -0.1020 -0.0046 0.0655 -0.0856 21 O23 1s 0.0103 -0.7351 0.1688 -0.0078 -0.1777 0.0147 0.1570 -0.0054 -0.3550 0.0713 22 O23 2px 0.0038 0.0232 0.4071 -0.2004 0.1949 -0.6443 0.0657 0.0769 0.0082 -0.1523 23 O23 2px 0.0032 0.0022 0.3358 -0.1832 0.1469 -0.5426 0.0771 0.0770 0.0969 -0.1326 24 O23 2px 0.0001 0.0104 0.0632 -0.0056 0.0576 -0.1542 0.0467 0.0103 0.0764 1.9136 25 O23 2py 0.0055 0.0501 0.5580 0.1964 -0.2634 0.3854 0.1134 -0.0173 0.1169 -0.1210 26 O23 2py 0.0019 0.0085 0.4676 0.1091 -0.2681 0.3268 0.1239 -0.0170 0.1841 -0.0597 27 O23 2py 0.0000 0.0198 0.0886 -0.2011 -0.2481 0.1006 -0.0336 -0.0047 0.8397 2.5904 28 N1 1s -0.0028 -0.0014 0.0100 0.1442 0.1306 -0.0066 0.0316 0.0059 0.0370 -0.0071 29 N1 2px 0.0020 0.0004 -0.0235 -0.3673 -0.3330 0.0121 -0.0967 -0.0063 0.0425 -0.0968 30 N1 2px 0.0015 0.0042 -0.0305 -0.3869 -0.3340 0.0191 -0.1462 -0.0167 0.1775 -0.4835 31 N1 2py 0.0032 0.0019 -0.0412 -0.6299 -0.5639 0.0311 -0.1654 -0.0233 -0.0610 0.0849 32 N1 2py 0.0049 -0.0094 -0.0352 -0.7764 -0.6912 0.0330 -0.2776 -0.0274 0.1887 0.3982 33 N1 2pz 0.0028 0.0006 -0.0307 -0.5310 -0.4615 0.0227 -0.1369 -0.0219 0.0196 0.1701 34 N1 2pz 0.0033 -0.0010 -0.0379 -0.5595 -0.5315 0.0277 -0.2120 -0.0207 0.1487 0.5247 35 N2 2py -0.0001 0.0006 -0.0003 0.0032 0.0056 -0.0031 0.0010 -0.0062 -0.0675 0.1271 36 N2 2py 0.0013 -0.0083 0.0089 -0.0537 -0.0565 0.0046 -0.0123 0.0008 -0.0598 0.6218 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0090 -0.0013 0.0532 0.0732 0.1266 0.2105 0.2200 0.2883 0.7793 1 FE 2py -0.0018 -0.0097 0.0006 -0.0033 -0.0001 0.0276 0.0078 -0.0011 0.0173 0.0266 2 FE 2py -0.0128 -0.0712 0.0041 -0.0242 -0.0005 0.2021 0.0577 -0.0077 0.1274 0.2006 3 FE 2py -0.0142 -0.0249 0.0017 0.0101 0.0001 0.1547 0.0516 -0.0549 0.0824 -0.1224 4 FE 2py -0.1424 0.5721 -0.0332 0.0484 -0.0009 -2.4497 -0.7707 1.1594 0.1098 0.0782 5 FE 2py 0.7445 -2.0962 0.0917 -1.4645 -0.0341 -0.0300 0.0079 -0.8291 -1.5151 -0.6043 6 FE 3d2- 0.0414 0.0422 -0.0020 0.0338 0.0008 0.0369 0.1485 0.0254 -0.0712 0.0643 7 FE 3d2- 0.0499 0.0517 -0.0029 0.0650 0.0018 -0.0641 0.1495 -0.0668 -0.0507 0.1243 8 FE 3d2- -0.4297 -0.8983 0.0474 -0.9748 -0.0306 0.1852 -3.2107 -0.3151 2.0716 -0.5378 9 FE 3d1- -0.0835 -0.0350 0.0023 -0.0150 -0.0005 0.0654 -0.0648 -0.0789 -0.0786 -0.3316 10 FE 3d1- -0.0230 -0.0314 0.0014 -0.0247 -0.0004 -0.0990 -0.1277 -0.0465 -0.0621 1.0324 11 FE 3d1- 0.1210 0.6479 -0.0309 0.9340 0.0239 -0.0986 2.0711 -0.4027 1.3765 -1.0934 12 FE 4f3- -0.0006 0.0003 0.0022 -0.0005 0.0020 0.0005 0.0004 0.0002 0.0007 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0001 0.0004 -0.0007 0.0022 0.0023 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0023 0.0002 0.0015 0.0000 0.0020 -0.0001 -0.0062 0.0018 -0.0039 15 H2 1s 0.0803 0.0147 -0.0015 -0.0683 -0.0013 0.0247 0.0315 0.3038 0.0388 0.2924 16 H2 1s -0.4336 0.3007 -0.0132 -0.1079 -0.0035 0.3898 -0.0885 4.0795 1.2729 -0.2550 17 O1 2py 0.0467 -0.0937 -0.0628 -0.0805 0.0652 0.0210 0.1629 -0.0126 0.0381 0.1824 18 O1 2py 0.0703 -0.1552 -0.1365 -0.1659 0.2002 -0.0048 0.4345 -0.0673 0.0307 -0.1926 19 O1 2py -0.1458 1.4063 0.5924 1.7761 -1.2681 0.5971 1.1357 0.4171 0.0417 0.3908 20 O23 1s 0.0590 -0.0751 0.0032 -0.0553 -0.0011 0.0868 0.0418 0.0628 0.1332 0.0322 21 O23 1s -0.0529 0.1629 -0.0101 0.1840 0.0060 -0.9636 -0.1654 -0.5917 -1.9603 0.4308 22 O23 2px 0.0501 0.0839 -0.1198 0.0044 0.1166 -0.0400 -0.1827 0.2041 0.0059 -0.2296 23 O23 2px 0.0650 0.1578 -0.2573 -0.0117 0.3562 -0.0812 -0.5438 0.6902 -0.0161 0.0620 24 O23 2px -1.0663 -0.4822 1.1621 -0.7973 -2.3053 -0.1905 -1.3637 1.4444 1.7968 -0.3348 25 O23 2py 0.1805 -0.0216 0.0662 -0.1440 -0.0706 -0.0282 0.0073 0.3291 0.0874 -0.0388 26 O23 2py 0.2544 0.0054 0.1402 -0.3254 -0.2129 -0.1544 -0.0684 1.0617 0.0309 -0.2697 27 O23 2py -2.1393 1.7790 -0.7211 1.9912 1.3592 0.8794 -0.1012 3.3321 3.2029 0.1935 28 N1 1s -0.0218 -0.0308 0.0018 -0.0467 -0.0010 0.1091 0.0138 0.0101 -0.1265 0.2118 29 N1 2px -0.2436 0.0419 0.3523 -0.0634 0.3076 -0.1202 0.1031 0.0720 -0.0981 -0.6932 30 N1 2px -0.6003 0.3699 1.0093 0.1210 1.2933 -1.2416 1.3515 0.2845 -0.0539 0.7343 31 N1 2py -0.0204 0.3838 -0.2238 -0.2140 -0.1834 0.0247 -0.0257 -0.0156 -0.0814 -0.8311 32 N1 2py -0.0813 1.3590 -0.6638 -0.5980 -0.7572 -0.8109 -0.3306 -0.2378 0.9537 1.6560 33 N1 2pz 0.2075 -0.1591 0.0084 0.3967 0.0085 0.0508 -0.0918 0.1783 -0.2436 -0.6787 34 N1 2pz 0.5867 -0.4977 0.0257 1.5057 0.0331 -0.7257 -1.2596 0.6256 0.1551 1.4039 35 N2 2py 0.2039 0.1847 0.1961 -0.0669 0.1761 0.1146 -0.1021 -0.0700 0.0446 0.1849 36 N2 2py 0.4880 0.4419 0.5760 -0.4631 0.7275 0.6639 -1.3353 -0.3647 0.5248 0.1906 Orbital 21 22 23 24 25 26 Energy 0.9059 1.1551 1.2346 1.2651 1.2775 1.2928 1 FE 2py 0.0145 -0.0116 -0.0148 0.0000 0.0034 0.0001 2 FE 2py 0.1098 -0.0885 -0.1140 0.0000 0.0266 0.0008 3 FE 2py -0.0535 0.0930 0.0862 -0.0024 -0.0075 0.0009 4 FE 2py -0.0753 -0.8570 0.0125 0.0083 0.3477 -0.0013 5 FE 2py -0.6471 0.4635 0.3128 -0.0077 -0.7093 -0.0074 6 FE 3d2- -0.6001 -0.4914 -0.1127 -0.0058 -0.1623 0.0010 7 FE 3d2- 1.4198 1.1768 0.2601 0.0135 0.4045 -0.0012 8 FE 3d2- -2.0441 -0.7011 -0.7455 0.0381 -0.2449 -0.0240 9 FE 3d1- 0.4502 -0.5145 0.0343 0.0111 -0.1862 -0.0100 10 FE 3d1- -0.8387 1.2726 -0.0661 -0.0320 0.3975 0.0269 11 FE 3d1- 0.7504 -0.1874 0.4892 -0.0111 -0.1961 -0.0037 12 FE 4f3- 0.0000 -0.0004 0.0001 -0.0188 -0.0001 0.0012 13 FE 4f2- -0.0037 0.0074 0.0060 0.0009 -0.0016 -0.0001 14 FE 4f1- 0.0023 0.0027 0.0000 -0.0002 -0.0065 0.0000 15 H2 1s 0.0665 0.7959 -0.1127 0.0308 -1.2597 -0.0360 16 H2 1s 0.4024 -2.1102 0.0531 -0.0416 2.6024 0.0660 17 O1 2py -0.1627 -0.0285 0.0145 0.5934 0.0284 -0.2028 18 O1 2py 0.1274 0.0805 0.0591 -0.8043 -0.0365 0.2577 19 O1 2py 0.9824 0.0323 0.0483 0.6019 0.2478 0.0730 20 O23 1s -0.0051 0.3063 0.0299 -0.0097 -0.0427 0.0046 21 O23 1s 0.1512 0.1247 0.0284 0.0057 -0.5649 -0.0106 22 O23 2px 0.1946 0.0150 0.0505 0.9336 -0.3062 -0.3018 23 O23 2px -0.1108 -0.5083 -0.1907 -1.2268 0.2073 0.3580 24 O23 2px -0.7853 -0.9779 -0.1531 1.0023 0.7221 0.1436 25 O23 2py 0.0196 -0.0206 0.0946 -0.5268 -0.5537 0.1562 26 O23 2py 0.0523 -0.7332 -0.1817 0.7199 0.3917 -0.2051 27 O23 2py 0.6128 -1.6195 -0.2094 -0.5933 1.6870 -0.0386 28 N1 1s 0.0917 -0.0320 -0.0234 -0.0020 0.0212 0.0017 29 N1 2px -0.1827 0.3897 -1.0158 0.4551 0.0240 1.3375 30 N1 2px 0.7452 -0.0779 0.8375 -0.4885 0.2727 -1.0439 31 N1 2py -0.4483 0.4535 0.0914 -0.2290 -0.7541 -0.7753 32 N1 2py 0.6199 -0.0453 -0.2407 0.2289 1.0150 0.6298 33 N1 2pz -0.3927 0.4372 0.9667 -0.0201 0.8795 -0.0103 34 N1 2pz 0.3339 -0.2358 -0.8978 0.0277 -0.2786 0.0092 35 N2 2py -0.0664 -0.1111 0.9574 0.2458 -0.4211 0.7579 36 N2 2py -0.3346 0.0458 -0.8736 -0.2409 0.2866 -0.6128 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6811 -3.1173 -3.1080 -0.8757 -0.7880 -0.7788 -0.7508 -0.9758 -1.0229 -0.9206 1 FE 1s -0.6132 -0.0008 0.0005 -0.0962 0.0002 -0.0012 -0.0185 -0.0018 0.0003 0.0074 2 FE 1s -1.0876 0.0003 0.0003 -0.2028 0.0003 -0.0027 -0.0409 -0.0035 0.0006 0.0126 3 FE 1s -0.7208 -0.0075 0.0028 -0.1914 0.0001 -0.0028 -0.0408 -0.0070 0.0001 0.0334 4 FE 1s -0.0267 0.0208 -0.0069 0.1343 0.0390 0.0105 0.5335 0.0392 -0.0005 -0.1761 5 FE 1s 0.0260 0.0193 -0.0060 0.2364 -0.0971 -0.0149 -1.1954 -0.0219 0.0003 0.0901 6 FE 1s 0.0003 0.0051 -0.0017 -0.1005 0.0076 -0.0002 0.0746 0.0018 0.0000 -0.0090 7 FE 2px 0.0000 -0.0536 -0.1486 -0.0003 -0.0178 -0.0086 0.0015 0.0027 -0.0003 0.0006 8 FE 2px -0.0003 -0.3559 -0.9856 -0.0018 -0.1273 -0.0614 0.0107 0.0200 -0.0021 0.0041 9 FE 2px -0.0002 -0.1875 -0.5189 -0.0002 -0.0485 -0.0590 0.0045 -0.0088 -0.0040 -0.0018 10 FE 2px 0.0000 0.0001 -0.0010 0.0046 0.2020 -0.0588 -0.0141 -0.0986 -0.0027 -0.0199 11 FE 2px 0.0001 0.0005 0.0011 -0.0034 0.0834 0.4275 -0.0127 0.1079 0.0165 0.0216 12 FE 2pz 0.0000 0.1486 -0.0536 -0.0049 0.0012 0.0001 0.0142 -0.0001 0.0000 0.0006 13 FE 2pz 0.0001 0.9852 -0.3558 -0.0348 0.0084 0.0009 0.1015 -0.0008 -0.0001 0.0038 14 FE 2pz -0.0006 0.5219 -0.1884 -0.0662 0.0086 0.0005 0.0950 0.0015 0.0000 -0.0068 15 FE 2pz 0.0050 -0.0197 0.0062 0.3808 -0.0575 -0.0048 -0.6438 -0.0331 0.0000 0.1574 16 FE 2pz -0.0058 -0.0096 0.0031 0.2311 -0.0060 0.0027 -0.0231 -0.0012 -0.0001 0.0087 17 FE 3d0 -0.0016 0.0002 -0.0001 -0.0379 -0.0067 -0.0029 -0.1030 0.2514 0.0020 -1.2386 18 FE 3d0 -0.0016 0.0055 -0.0019 -0.0287 -0.0016 -0.0012 -0.0297 0.0772 0.0012 -0.3813 19 FE 3d0 -0.0039 0.0125 -0.0042 -0.3242 0.0443 0.0032 0.4962 0.0160 0.0002 -0.0753 20 FE 3d1+ 0.0000 -0.0008 -0.0022 -0.0036 -0.0963 0.1294 0.0053 -0.9138 -0.8475 -0.1872 21 FE 3d1+ 0.0001 -0.0008 -0.0020 -0.0024 -0.0445 0.1304 0.0014 -0.2468 -0.2555 -0.0504 22 FE 3d1+ 0.0001 -0.0011 -0.0025 -0.0058 0.0009 0.4338 -0.0066 0.2089 0.0380 0.0424 23 FE 3d2+ -0.0001 0.0003 0.0008 0.0032 0.1220 -0.1014 -0.0089 0.8358 -0.9201 0.1678 24 FE 3d2+ -0.0007 0.0001 0.0002 0.0009 0.0594 -0.0953 -0.0037 0.2175 -0.2700 0.0444 25 FE 3d2+ 0.0002 0.0008 0.0020 0.0003 0.0610 0.0274 -0.0051 -0.0268 0.0127 -0.0051 26 FE 4f0 0.0002 0.0004 -0.0001 0.0012 0.0003 0.0013 0.0035 0.0004 0.0001 -0.0007 27 FE 4f1+ 0.0000 -0.0003 -0.0010 -0.0006 -0.0008 0.0004 0.0005 0.0003 -0.0001 0.0000 28 FE 4f2+ 0.0000 0.0005 0.0003 0.0007 -0.0030 -0.0006 -0.0003 0.0008 -0.0003 0.0003 29 FE 4f3+ 0.0001 -0.0005 -0.0003 0.0012 0.0003 0.0000 0.0033 0.0001 0.0000 -0.0007 30 O1 2pz -0.0007 -0.0033 -0.0031 0.1790 0.4704 -0.0812 0.2383 -0.1042 0.0192 -0.0735 31 O1 2pz 0.0002 -0.0032 -0.0032 0.1461 0.3917 -0.0295 0.1929 -0.1019 0.0186 -0.0661 32 O1 2pz -0.0016 0.0021 -0.0015 -0.1783 0.0539 -0.2055 0.3518 -0.0697 -0.0140 -0.0568 33 O23 2pz -0.0012 -0.0027 0.0053 0.3302 -0.4157 0.0984 0.5787 0.1350 -0.0198 -0.0783 34 O23 2pz 0.0003 -0.0022 0.0047 0.2701 -0.3476 0.0433 0.4733 0.1283 -0.0190 -0.0656 35 O23 2pz -0.0030 0.0051 -0.0010 -0.3661 0.0382 0.2135 0.6997 0.0957 0.0142 -0.0660 36 N1 1s -0.0021 0.0020 -0.0023 0.1151 0.0068 0.1125 -0.1016 0.0207 0.0030 0.0124 37 N1 2px -0.0001 -0.0014 0.0015 -0.2804 -0.0065 -0.2722 0.2511 -0.0613 -0.0185 -0.0296 38 N1 2px 0.0005 -0.0004 0.0024 -0.2685 -0.0921 -0.5084 0.2822 -0.1538 -0.0223 -0.0576 39 N1 2py -0.0002 -0.0023 0.0029 -0.4857 -0.0404 -0.4854 0.4371 -0.1039 -0.0065 -0.0508 40 N1 2py 0.0009 -0.0010 0.0032 -0.4674 -0.0062 -0.4504 0.4700 -0.1336 -0.0192 -0.0729 41 N1 2pz -0.0002 -0.0017 0.0023 -0.3945 -0.0331 -0.3987 0.3396 -0.0820 -0.0162 -0.0538 42 N1 2pz 0.0017 -0.0042 0.0037 -0.4253 -0.0239 -0.4807 0.4286 -0.1512 -0.0230 -0.0595 43 N2 1s -0.0011 0.0017 0.0010 0.0591 -0.0216 -0.1125 -0.0464 -0.0232 -0.0030 -0.0005 44 N2 2px 0.0000 0.0023 0.0014 0.2878 -0.1109 -0.5567 -0.2300 -0.1311 -0.0149 -0.0088 45 N2 2px -0.0006 0.0021 0.0027 0.2784 -0.1282 -0.6465 -0.2484 -0.2091 -0.0279 -0.0153 46 N2 2pz 0.0000 -0.0015 -0.0011 -0.2024 0.0824 0.3984 0.1536 0.0931 0.0163 -0.0001 47 N2 2pz 0.0010 -0.0031 -0.0011 -0.2198 0.0844 0.4819 0.1964 0.1602 0.0230 0.0177 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1796 -0.1373 -0.1045 -0.0341 -0.0261 -0.0016 -0.0008 0.0704 0.0841 0.1363 1 FE 1s -0.0148 0.0000 -0.0098 -0.0006 -0.0063 0.0289 -0.0116 0.1687 -0.0005 -0.0009 2 FE 1s -0.0296 0.0001 -0.0170 -0.0011 0.0010 0.0643 -0.0259 0.3225 -0.0008 -0.0014 3 FE 1s -0.0483 0.0001 -0.0437 -0.0029 -0.0742 0.0764 -0.0301 0.6332 -0.0027 -0.0052 4 FE 1s 0.4285 -0.0016 0.5220 0.0103 0.9613 0.5883 -0.2456 -4.5172 0.0160 0.0343 5 FE 1s -6.6794 -0.0099 -7.7411 0.2254 5.9383 -12.3125 4.9913 1.3589 0.2281 0.3461 6 FE 1s 0.9026 0.0283 -8.2305 0.0844 3.3884 -4.1726 1.6814 0.3072 0.0232 0.0362 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 0.0009 0.0025 -0.0002 -0.0136 -0.0220 8 FE 2px 0.0002 -0.0180 0.0000 -0.0069 0.0003 0.0068 0.0184 -0.0011 -0.0996 -0.1615 9 FE 2px 0.0000 -0.0126 -0.0001 -0.0321 0.0003 -0.0119 -0.0281 -0.0002 -0.0967 -0.1007 10 FE 2px -0.0013 0.1904 0.0004 0.6183 -0.0027 0.2589 0.6003 0.0128 2.3404 1.6505 11 FE 2px -0.0090 4.1462 0.0212 2.3675 0.0018 0.7751 1.8536 -0.0019 0.8957 -2.5250 12 FE 2pz -0.0050 0.0000 -0.0031 -0.0001 -0.0005 0.0096 -0.0039 0.0123 0.0002 0.0003 13 FE 2pz -0.0361 0.0002 -0.0223 -0.0006 -0.0035 0.0705 -0.0287 0.0903 0.0011 0.0025 14 FE 2pz 0.0228 0.0001 0.0175 0.0007 -0.0100 -0.0761 0.0310 0.0350 0.0013 0.0023 15 FE 2pz -0.3364 -0.0032 -0.2495 -0.0122 -0.0079 1.3086 -0.5344 -1.4907 -0.0447 -0.0741 16 FE 2pz 3.3042 -0.0010 5.0778 -0.1215 -3.2646 7.3724 -2.9860 -0.4810 -0.0712 -0.1012 17 FE 3d0 -0.0349 0.0004 -0.0388 -0.0012 -0.0795 0.0601 -0.0244 -0.0165 0.0003 0.0011 18 FE 3d0 0.0027 0.0000 -0.0070 0.0001 -0.0440 -0.0159 0.0064 -0.0320 0.0010 0.0009 19 FE 3d0 0.5664 0.0028 0.4830 0.0094 -0.3538 -2.1149 0.8662 0.9421 0.0146 0.0083 20 FE 3d1+ 0.0006 -0.0515 0.0002 0.0554 -0.0001 0.0021 0.0062 -0.0043 -0.0071 -0.0867 21 FE 3d1+ -0.0004 -0.0037 -0.0004 0.0421 -0.0014 0.0020 0.0007 0.0080 -0.0013 0.0479 22 FE 3d1+ -0.0004 -0.6859 -0.0039 -0.5076 0.0074 -0.0820 -0.2040 0.0044 0.0858 0.1081 23 FE 3d2+ 0.0002 0.0076 0.0003 0.0916 -0.0009 -0.0057 -0.0158 -0.0010 -0.0036 0.0609 24 FE 3d2+ 0.0000 -0.0187 -0.0001 0.0296 -0.0004 -0.0026 -0.0079 0.0027 -0.0026 0.0104 25 FE 3d2+ -0.0014 0.4683 0.0033 0.2395 0.0079 0.1349 0.3200 0.0059 0.3181 -1.0746 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0004 0.0007 0.0000 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0006 0.0028 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0008 -0.0007 -0.0019 -0.0004 0.0005 0.0019 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 -0.0004 0.0016 0.0007 -0.0001 30 O1 2pz -0.0283 -0.0590 -0.0014 0.0453 0.0767 0.0908 0.0602 0.0722 0.0548 -0.1206 31 O1 2pz -0.0425 -0.0728 -0.0081 0.0470 0.1224 0.1659 0.0649 0.0652 0.1468 -0.2777 32 O1 2pz 0.4427 -0.5547 0.3779 -0.7445 -0.7670 -1.3037 -0.5678 0.8736 -2.4819 1.0633 33 O23 2pz -0.0567 0.0579 -0.0023 -0.0454 0.1518 0.0778 -0.1284 0.1446 -0.0558 0.1179 34 O23 2pz -0.0854 0.0720 -0.0153 -0.0486 0.2437 0.1909 -0.2110 0.1313 -0.1494 0.2758 35 O23 2pz 0.8777 0.5618 0.7648 0.7313 -1.5133 -1.4134 1.6839 1.7673 2.4443 -1.1457 36 N1 1s -0.0500 -0.0113 -0.0335 0.0048 0.0253 0.1084 -0.0318 0.0983 -0.0205 -0.0940 37 N1 2px 0.0048 0.1105 0.0084 -0.3607 -0.0864 -0.1890 -0.2437 -0.1403 0.3182 -0.0702 38 N1 2px 0.0001 0.0164 0.0051 -1.0695 -0.3144 -0.5913 -0.7508 -0.6590 1.5244 -0.0171 39 N1 2py 0.0101 -0.0930 0.0146 0.2497 -0.1571 -0.1640 -0.0396 -0.2410 -0.1050 0.0349 40 N1 2py 0.0041 -0.2818 0.0121 0.8110 -0.5618 -0.4968 -0.0619 -1.1267 -0.2035 0.6009 41 N1 2pz 0.1219 -0.0141 0.1823 -0.1623 0.3242 -0.2109 0.2939 -0.0756 -0.0776 0.0949 42 N1 2pz 0.0107 -0.0968 0.1701 -0.4342 0.9265 -0.4478 0.8739 -0.5663 -0.2139 1.0694 43 N2 1s -0.0252 0.0115 -0.0168 -0.0065 0.0124 0.0480 -0.0322 0.0495 0.0193 0.0932 44 N2 2px -0.0054 -0.0252 -0.0084 0.0343 0.0882 -0.0132 -0.2483 0.1402 0.0665 -0.0059 45 N2 2px -0.0005 -0.2366 -0.0072 0.1667 0.3168 -0.0111 -0.7234 0.6627 0.5854 0.5263 46 N2 2pz 0.0617 0.0124 0.0923 0.1707 0.1604 -0.2132 -0.1235 -0.0367 0.0771 -0.0941 47 N2 2pz 0.0070 0.0918 0.0887 0.4581 0.4613 -0.5823 -0.4618 -0.2826 0.2012 -1.0810 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1695 0.2086 0.2656 0.3380 0.3438 0.7406 0.7864 0.9676 1.2052 1.2176 1 FE 1s -0.0456 0.0458 -0.0004 0.1461 0.0452 -0.0002 0.0108 -0.0004 0.0324 0.1180 2 FE 1s -0.1051 0.0548 -0.0009 0.2851 0.0888 0.0010 -0.0772 0.0016 0.0896 0.3202 3 FE 1s -0.0987 0.3248 -0.0006 0.5792 0.1764 -0.0077 0.4918 -0.0090 0.0517 0.2082 4 FE 1s -0.6099 -3.9068 0.0034 -3.4864 -1.0603 0.0660 -3.7014 0.0407 -0.5526 -2.1395 5 FE 1s -27.0664 29.6514 -0.1328 -5.6553 -1.9241 -0.2081 9.9644 -0.0737 -1.4537 -4.8859 6 FE 1s -2.2181 1.3981 -0.0115 -0.9855 -0.3144 0.0023 -0.2614 0.0038 0.0804 0.3683 7 FE 2px -0.0001 -0.0001 -0.0091 0.0099 -0.0318 -0.0261 -0.0004 0.0058 -0.0045 0.0011 8 FE 2px -0.0005 -0.0005 -0.0671 0.0734 -0.2350 -0.1969 -0.0029 0.0439 -0.0346 0.0086 9 FE 2px -0.0012 0.0003 -0.0822 0.0632 -0.2125 0.1106 -0.0006 -0.0048 0.0769 -0.0198 10 FE 2px 0.0107 0.0040 1.6243 -1.3303 4.3510 -0.8218 -0.0038 -0.4978 -0.4457 0.1062 11 FE 2px -0.0189 0.0125 0.8744 -0.5560 1.7433 1.2193 0.0292 0.0861 0.3619 -0.0966 12 FE 2pz -0.0114 0.0123 -0.0001 -0.0234 -0.0070 0.0009 -0.0402 0.0002 -0.0017 -0.0058 13 FE 2pz -0.0832 0.0902 -0.0006 -0.1726 -0.0517 0.0071 -0.3028 0.0017 -0.0128 -0.0438 14 FE 2pz -0.1573 0.0340 -0.0022 -0.2763 -0.0876 -0.0034 0.0898 -0.0002 -0.0451 -0.1640 15 FE 2pz 4.8256 0.7201 0.0432 6.5496 2.0294 -0.0294 1.9395 -0.0160 0.9849 3.6286 16 FE 2pz 7.3503 -6.7140 0.0340 1.9436 0.6425 0.0138 -0.5486 0.0061 0.1923 0.5379 17 FE 3d0 0.0199 0.1122 -0.0002 -0.1862 -0.0582 -0.0002 -0.1395 0.0042 0.1867 0.6642 18 FE 3d0 -0.0130 0.1522 -0.0003 -0.0449 -0.0133 0.0010 0.2832 -0.0075 -0.5276 -1.8807 19 FE 3d0 -2.5228 -8.2113 -0.0102 -2.0342 -0.6028 0.0728 -3.9740 0.0310 0.1464 0.3548 20 FE 3d1+ 0.0005 -0.0011 -0.1237 -0.0061 0.0043 0.2403 0.0038 -0.3601 -0.7107 0.1898 21 FE 3d1+ -0.0008 0.0030 -0.0712 -0.0181 0.0948 -0.8039 -0.0147 0.7990 1.6214 -0.4307 22 FE 3d1+ 0.0023 -0.0161 3.0928 1.3523 -4.4639 1.6168 0.0230 -1.3166 -0.5595 0.1572 23 FE 3d2+ 0.0013 -0.0005 -0.1454 -0.0057 0.0158 -0.1382 -0.0062 -0.7455 0.3214 -0.0829 24 FE 3d2+ -0.0007 0.0003 -0.1727 0.0053 0.0004 0.4749 0.0170 1.6289 -0.7117 0.1816 25 FE 3d2+ -0.0220 0.0037 4.9933 -0.1332 0.3200 0.0733 -0.0015 -2.0335 -0.0759 0.0173 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0032 -0.0018 0.0004 -0.0038 0.0000 -0.0042 -0.0174 27 FE 4f1+ 0.0008 -0.0003 0.0015 0.0021 -0.0061 0.0012 -0.0002 0.0021 0.0093 -0.0023 28 FE 4f2+ -0.0003 0.0002 0.0023 -0.0015 0.0064 -0.0019 0.0003 -0.0005 -0.0046 0.0012 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0051 0.0021 -0.0003 0.0003 0.0004 0.0026 0.0096 30 O1 2pz -0.0834 -0.0034 -0.0814 0.1901 -0.1104 -0.0616 0.0080 -0.0841 0.1638 -0.1824 31 O1 2pz -0.1986 -0.0315 -0.2130 0.4871 -0.3877 -0.0531 0.1839 0.0411 0.3012 0.2564 32 O1 2pz 1.9300 -4.2277 -2.1822 -0.1802 -0.3710 -0.5038 -2.2536 0.7693 0.1690 0.4593 33 O23 2pz -0.1657 -0.0062 0.0804 0.2370 0.2404 0.0624 0.0227 0.0770 -0.2652 -0.1918 34 O23 2pz -0.4014 -0.0615 0.2144 0.5210 0.7001 0.0437 0.3757 -0.0402 -0.0554 0.6557 35 O23 2pz 3.8582 -8.4544 2.2043 -0.6841 0.1651 0.6388 -4.4702 -0.7294 0.2556 0.9638 36 N1 1s 0.0366 -0.0386 0.0044 -0.0539 0.0661 -0.1228 -0.1576 0.0003 -0.0290 -0.0082 37 N1 2px -0.0148 -0.1317 -0.1296 -0.1594 0.0638 0.0228 0.5703 0.1643 0.2418 0.2035 38 N1 2px 0.0239 -1.3086 -2.2644 0.4124 0.5394 -1.0769 -1.1042 0.4414 0.1850 0.1374 39 N1 2py -0.0286 -0.2284 0.1388 -0.2274 -0.0617 0.6928 0.9993 -0.2663 0.4094 0.3848 40 N1 2py 0.0142 -2.2697 2.4004 0.9935 -0.0939 -0.6916 -1.8903 -0.5890 -0.0735 0.3127 41 N1 2pz 0.2399 0.0116 -0.0929 -0.1876 0.0489 0.4871 0.5706 0.1388 0.1467 -0.7447 42 N1 2pz 2.3602 1.9834 -0.9614 0.2165 0.9566 -1.0060 -0.9286 0.1478 0.0118 0.5057 43 N2 1s 0.0197 -0.0201 -0.0048 0.0082 -0.0791 0.1280 -0.0750 0.0003 0.0219 -0.0135 44 N2 2px 0.0156 0.1325 0.0567 0.1087 0.0999 0.6504 -0.5559 -0.1461 0.2797 -0.3539 45 N2 2px -0.0057 1.3047 0.9283 -0.4640 -0.3008 -1.2056 1.0572 -0.3084 -0.1327 -0.1384 46 N2 2pz 0.1199 0.0052 0.0928 -0.0480 -0.1226 -0.5055 0.2683 -0.1419 -0.3731 -0.2565 47 N2 2pz 1.1670 0.9917 0.9778 0.4651 -0.7464 1.0386 -0.4348 -0.1433 0.1298 0.2262 Orbital 31 32 33 Energy 1.2805 1.2929 1.2978 1 FE 1s 0.0041 -0.0703 0.0014 2 FE 1s 0.0099 -0.1636 0.0027 3 FE 1s 0.0142 -0.2593 0.0074 4 FE 1s -0.0609 1.1692 -0.0265 5 FE 1s -0.1940 3.3151 -0.0406 6 FE 1s -0.0560 0.8352 -0.0259 7 FE 2px -0.0024 -0.0003 -0.0042 8 FE 2px -0.0187 -0.0027 -0.0326 9 FE 2px 0.0265 0.0042 0.0608 10 FE 2px -0.0266 0.0005 -0.2219 11 FE 2px -0.5468 -0.0457 -0.4700 12 FE 2pz 0.0002 -0.0010 0.0002 13 FE 2pz 0.0013 -0.0077 0.0015 14 FE 2pz -0.0094 0.1483 -0.0041 15 FE 2pz 0.1097 -1.9655 0.0379 16 FE 2pz 0.1091 -1.7066 0.0417 17 FE 3d0 0.0228 -0.3963 0.0062 18 FE 3d0 -0.0639 1.1224 -0.0178 19 FE 3d0 0.1045 -1.5853 0.0393 20 FE 3d1+ -0.1414 -0.0241 -0.0219 21 FE 3d1+ 0.4242 0.0628 0.1638 22 FE 3d1+ -1.7033 -0.1275 0.2576 23 FE 3d2+ -0.1434 -0.0031 0.0583 24 FE 3d2+ 0.3173 0.0054 -0.2446 25 FE 3d2+ -1.9663 -0.1267 0.1002 26 FE 4f0 -0.0009 0.0088 -0.0006 27 FE 4f1+ 0.0021 0.0006 -0.0027 28 FE 4f2+ 0.0009 -0.0004 -0.0009 29 FE 4f3+ 0.0013 -0.0061 0.0007 30 O1 2pz -0.0848 0.1797 -0.1482 31 O1 2pz 0.1881 -0.4331 0.3520 32 O1 2pz 0.6876 -0.0309 -0.5224 33 O23 2pz 0.0484 0.3598 0.1299 34 O23 2pz -0.1013 -0.9082 -0.3096 35 O23 2pz -0.6827 -0.1672 0.5058 36 N1 1s 0.0101 0.0325 0.0154 37 N1 2px -1.0308 0.1956 -1.4219 38 N1 2px 1.6141 -0.2962 1.4413 39 N1 2py 0.9940 0.6000 0.1412 40 N1 2py -1.3033 -0.8630 -0.0168 41 N1 2pz -0.5781 -1.2239 0.6479 42 N1 2pz 0.7909 1.9393 -0.5411 43 N2 1s -0.0131 0.0147 -0.0166 44 N2 2px 0.4072 -0.2881 -0.5566 45 N2 2px -0.4085 0.4422 0.6713 46 N2 2pz 0.7009 -0.5821 -0.5893 47 N2 2pz -0.9814 0.8977 0.4528 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1110 -0.7823 -0.7716 -1.0551 -0.9785 -0.1376 -0.0346 -0.0006 0.0111 0.0842 1 FE 2py 0.1581 0.0198 0.0005 -0.0001 -0.0025 -0.0025 -0.0009 -0.0028 -0.0001 0.0140 2 FE 2py 1.0485 0.1421 0.0035 -0.0009 -0.0180 -0.0182 -0.0069 -0.0204 -0.0005 0.1024 3 FE 2py 0.5513 0.0697 -0.0311 0.0053 0.0087 -0.0127 -0.0320 0.0299 0.0009 0.0983 4 FE 2py 0.0001 -0.1591 -0.1454 0.0141 0.0881 0.1941 0.6143 -0.6417 -0.0180 -2.3776 5 FE 2py -0.0014 -0.2677 0.3472 -0.0266 -0.0974 4.1408 2.3727 -2.0169 -0.0538 -0.8779 6 FE 3d2- 0.0008 0.0482 0.1144 -0.8207 0.9695 -0.0073 -0.0850 -0.0161 0.0002 -0.0023 7 FE 3d2- 0.0002 0.0053 0.1032 -0.2271 0.2383 0.0192 -0.0293 -0.0088 0.0002 -0.0030 8 FE 3d2- 0.0024 0.0681 0.0037 0.0143 -0.0280 -0.4691 -0.2319 0.3564 0.0076 0.3107 9 FE 3d1- 0.0015 0.0233 0.1310 0.9618 0.8366 -0.0478 0.0512 -0.0062 -0.0007 0.0075 10 FE 3d1- 0.0018 -0.0204 0.1298 0.2665 0.2073 -0.0025 0.0419 -0.0009 -0.0003 0.0003 11 FE 3d1- 0.0030 -0.1939 0.3926 -0.0642 -0.1870 -0.6848 -0.5194 0.2169 0.0095 -0.0760 12 FE 4f3- -0.0019 -0.0004 0.0006 -0.0001 -0.0002 0.0005 0.0009 -0.0004 -0.0034 -0.0020 13 FE 4f2- 0.0004 -0.0027 -0.0010 -0.0003 0.0010 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0006 0.0006 0.0007 0.0001 -0.0001 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0067 0.6348 0.4958 0.0047 -0.1790 0.1007 -0.0775 0.1548 0.0038 0.0927 16 O23 2pz -0.0066 0.5595 0.3555 0.0052 -0.1748 0.1256 -0.0812 0.2137 0.0056 0.2486 17 O23 2pz -0.0017 -0.1280 0.3440 -0.0410 -0.1191 0.9682 1.2635 -1.7645 -0.0507 -4.2665 18 N1 1s 0.0026 -0.1136 0.1619 -0.0091 -0.0343 -0.0203 0.0105 -0.0209 -0.0008 0.0358 19 N1 2px -0.0020 0.2924 -0.3996 0.0192 0.0996 -0.0925 0.2455 0.1060 -0.4461 0.1057 20 N1 2px -0.0028 0.2481 -0.3842 0.0326 0.1279 -0.2819 0.7974 0.2693 -1.4953 0.1972 21 N1 2py -0.0032 0.4875 -0.6918 0.0459 0.1718 0.0050 -0.0739 0.4084 0.2644 -0.1948 22 N1 2py -0.0051 0.6197 -0.8486 0.0766 0.2907 -0.3046 -0.1354 1.1974 0.8813 -1.2968 23 N1 2pz -0.0028 0.4132 -0.5687 0.0432 0.1382 -0.0216 -0.2895 -0.3351 -0.0022 0.1308 24 N1 2pz -0.0038 0.4735 -0.7012 0.0679 0.2428 -0.1608 -0.7724 -1.1107 -0.0078 0.3287 25 N2 2py 0.0001 -0.0093 0.0000 0.0063 -0.0003 0.0830 -0.2552 0.1244 -0.2556 -0.1868 26 N2 2py -0.0003 0.0955 -0.0919 0.0101 0.0346 0.0925 -0.7751 0.4047 -0.8571 -0.8107 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1358 0.2647 0.3419 0.7409 0.9704 1.2075 1.2522 1.2804 1.2981 1 FE 2py 0.0220 0.0091 0.0333 -0.0262 -0.0056 -0.0048 -0.0001 -0.0026 0.0041 2 FE 2py 0.1617 0.0669 0.2461 -0.1971 -0.0426 -0.0364 -0.0006 -0.0200 0.0314 3 FE 2py 0.1004 0.0812 0.2199 0.1112 0.0042 0.0804 0.0011 0.0285 -0.0585 4 FE 2py -1.6505 -1.6153 -4.5386 -0.8230 0.4977 -0.4589 -0.0006 -0.0258 0.2073 5 FE 2py 2.5226 -0.8696 -1.8405 1.2174 -0.0989 0.3661 -0.0171 -0.5769 0.4425 6 FE 3d2- 0.0578 -0.1369 0.0161 0.1326 -0.7280 -0.3333 0.0020 0.1428 0.0641 7 FE 3d2- 0.0092 -0.1737 -0.0026 -0.4698 1.6252 0.7526 -0.0033 -0.3162 -0.2582 8 FE 3d2- -1.0744 4.9966 0.3628 -0.0806 -2.0221 0.0784 0.0384 1.9618 0.2059 9 FE 3d1- 0.0826 0.1178 -0.0059 0.2371 0.3609 -0.7210 -0.0040 -0.1343 0.0135 10 FE 3d1- -0.0496 0.0706 -0.0930 -0.8093 -0.8165 1.6774 0.0123 0.4182 -0.1377 11 FE 3d1- -0.0790 -3.1030 4.6564 1.6263 1.3133 -0.5845 -0.0341 -1.6918 -0.3397 12 FE 4f3- 0.0017 -0.0023 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0014 -0.0008 13 FE 4f2- 0.0020 0.0016 0.0065 0.0019 -0.0003 0.0049 -0.0003 -0.0012 -0.0015 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0025 0.0090 0.0000 0.0020 0.0020 15 O23 2pz -0.2074 -0.1389 -0.2765 0.1065 -0.1393 -0.3560 0.0040 0.1392 -0.2337 16 O23 2pz -0.4890 -0.3701 -0.8942 0.0887 0.0722 -0.3985 -0.0107 -0.2956 0.5574 17 O23 2pz 1.9356 -3.7895 -0.5612 0.9552 1.2968 -0.0501 -0.0136 -1.1428 -0.9527 18 N1 1s 0.1609 -0.0077 -0.1365 -0.2186 0.0016 -0.0434 0.0008 0.0230 -0.0271 19 N1 2px -0.0374 -0.1409 -0.0105 0.7161 0.2601 0.3220 -1.3789 1.0644 -0.1206 20 N1 2px -0.6132 -2.3945 0.3908 -0.7288 0.6000 -0.1801 0.9713 -1.3744 -0.0247 21 N1 2py 0.0334 -0.0326 -0.1208 0.8604 0.1311 0.5402 0.7972 0.0888 1.2467 22 N1 2py -0.6711 -0.4903 0.0708 -1.9441 0.2659 -0.0561 -0.5578 0.1123 -1.3932 23 N1 2pz -0.1685 0.1611 -0.1778 0.8635 -0.2554 0.5217 -0.0085 -1.0905 -1.1136 24 N1 2pz -1.8848 1.6896 -1.4595 -1.7834 -0.2392 -0.1321 0.0221 1.5484 0.9140 25 N2 2py 0.0473 0.1054 -0.0514 -0.1902 -0.1603 -0.0055 -0.8348 -0.8274 0.6991 26 N2 2py 0.1894 1.8268 -0.3023 -0.3401 -0.3860 0.1257 0.6104 1.2114 -0.6551 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 5 2u2 22 uu0 00 0.125213 0.015678 7 2u2 22 0uu 00 -0.051075 0.002609 9 u22 22 uu0 00 0.055235 0.003051 11 u22 22 0uu 00 0.097075 0.009424 14 222 2u 0u0 u0 0.137938 0.019027 23 222 u2 0u0 0u -0.134642 0.018129 52 2u2 20 uu0 20 -0.122893 0.015103 54 2u2 20 0uu 20 0.050110 0.002511 76 u22 20 uu0 20 -0.054060 0.002922 78 u22 20 0uu 20 -0.094940 0.009014 106 22u du 020 uu 0.102869 0.010582 128 2u2 du du0 uu 0.062880 0.003954 139 2u2 du uu0 ud 0.094049 0.008845 158 u22 du 0ud uu -0.054464 0.002966 165 u22 du 0uu ud 0.076521 0.005856 178 22u ud 020 uu -0.058457 0.003417 208 2u2 ud uu0 du 0.097064 0.009421 234 u22 ud 0uu du 0.077873 0.006064 286 2u2 02 uu0 02 -0.116044 0.013466 310 u22 02 uu0 02 -0.051167 0.002618 312 u22 02 0uu 02 -0.089952 0.008091 434 uud 22 u2u 00 -0.098246 0.009652 457 u02 22 2uu 00 -0.094803 0.008988 483 0u2 22 uu2 00 0.082039 0.006730 525 222 u0 0u0 2u -0.141358 0.019982 555 222 0u 0u0 u2 0.136795 0.018713 584 2ud 2u u20 u0 0.088977 0.007917 614 u2d 2u 02u u0 0.081565 0.006653 635 202 2u 2u0 u0 0.109377 0.011963 641 202 2u uud u0 0.051502 0.002652 661 ud2 2u 2u0 u0 0.069085 0.004773 667 ud2 2u uud u0 -0.052699 0.002777 669 ud2 2u 0u2 u0 0.053062 0.002816 695 022 2u 0u2 u0 -0.072976 0.005326 714 2uu 2d u20 u0 0.050668 0.002567 774 uu2 2d uuu d0 0.099651 0.009930 828 2ud u2 u20 0u -0.086784 0.007531 858 u2d u2 02u 0u -0.080039 0.006406 879 202 u2 2u0 0u -0.106701 0.011385 885 202 u2 uud 0u -0.050168 0.002517 905 ud2 u2 2u0 0u -0.067479 0.004553 911 ud2 u2 uud 0u 0.051285 0.002630 913 ud2 u2 0u2 0u -0.051925 0.002696 939 022 u2 0u2 0u 0.071436 0.005103 958 2uu d2 u20 0u -0.051118 0.002613 1021 uu2 d2 uuu 0d -0.096566 0.009325 1099 2u2 uu du0 du 0.052900 0.002798 1566 2u2 00 uu0 22 0.130260 0.016968 1568 2u2 00 0uu 22 -0.053148 0.002825 1590 u22 00 uu0 22 0.057278 0.003281 1592 u22 00 0uu 22 0.100619 0.010124 1714 uud 20 u2u 20 0.095876 0.009192 1737 u02 20 2uu 20 0.092739 0.008601 1763 0u2 20 uu2 20 -0.079936 0.006390 1836 20u du 220 uu 0.082332 0.006779 1860 udu du 220 uu 0.051906 0.002694 1892 02u du 022 uu 0.054300 0.002948 1921 uud du u2u ud -0.075293 0.005669 1935 u02 du 2ud uu 0.052842 0.002792 1944 u02 du 2uu ud -0.074945 0.005617 1970 0u2 du uu2 ud 0.061569 0.003791 2110 uud ud u2u du -0.077306 0.005976 2133 u02 ud 2uu du -0.076254 0.005815 2159 0u2 ud uu2 du 0.063599 0.004045 2332 uud 02 u2u 02 0.091146 0.008308 2355 u02 02 2uu 02 0.087817 0.007712 2381 0u2 02 uu2 02 -0.075941 0.005767 2490 2ud u0 u20 2u -0.091063 0.008293 2520 u2d u0 02u 2u -0.083319 0.006942 2541 202 u0 2u0 2u -0.112018 0.012548 2547 202 u0 uud 2u -0.052682 0.002775 2567 ud2 u0 2u0 2u -0.070656 0.004992 2573 ud2 u0 uud 2u 0.053767 0.002891 2575 ud2 u0 0u2 2u -0.054330 0.002952 2601 022 u0 0u2 2u 0.074440 0.005541 2620 2uu d0 u20 2u -0.053459 0.002858 2680 uu2 d0 uuu 2d -0.100971 0.010195 2734 2ud 0u u20 u2 0.088210 0.007781 2764 u2d 0u 02u u2 0.080946 0.006552 2785 202 0u 2u0 u2 0.108409 0.011753 2791 202 0u uud u2 0.051061 0.002607 2811 ud2 0u 2u0 u2 0.068447 0.004685 2817 ud2 0u uud u2 -0.052201 0.002725 2819 ud2 0u 0u2 u2 0.052630 0.002770 2845 022 0u 0u2 u2 -0.072268 0.005223 2925 u0d 2u 22u u0 -0.081317 0.006613 2953 0ud 2u u22 u0 -0.058888 0.003468 2978 002 2u 2u2 u0 -0.088083 0.007759 3020 2uu 0d u20 u2 0.050054 0.002505 3080 uu2 0d uuu d2 0.098741 0.009750 3240 u0d u2 22u 0u 0.079832 0.006373 3268 0ud u2 u22 0u 0.057675 0.003326 3293 002 u2 2u2 0u 0.086210 0.007432 4615 uud 00 u2u 22 -0.101645 0.010332 4618 u02 00 2uu 22 -0.098241 0.009651 4624 0u2 00 uu2 22 0.084623 0.007161 4645 00u du 222 uu 0.066251 0.004389 4691 u0d u0 22u 2u 0.083150 0.006914 4699 0ud u0 u22 2u 0.060084 0.003610 4704 002 u0 2u2 2u 0.089875 0.008077 4748 u0d 0u 22u u2 -0.080721 0.006516 4756 0ud 0u u22 u2 -0.058347 0.003404 4761 002 0u 2u2 u2 -0.087218 0.007607 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 4064.39 5978.10 Integral section 0.00 0.00 Orbital transfm. 1.67 1.87 3-part. density 311.04 326.58 Integral section 0.20 0.83 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .11E+07 .28E+07 .96E+06 .27E+07 CPU sec: 145.4 137.1 139.9 121.8 544.3 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .11E+06 .73E+04 .40E+05 .77E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 7.7 6.3 .31E+03 6.2 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .56E+07 .28E+07 .38E+07 .27E+07 CPU sec: 125.6 112.9 129.1 115.4 483.1 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .29E+06 .14E+05 .55E+05 .82E+04 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 2.9 1.1 1.6 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 2.9 1.1 1.6 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .85E+05 .48E+04 .11E+05 .25E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.7 2.7 3.2 2.7 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.6 1.1 1.5 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.6 1.1 1.5 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 271.5 250.3 269.4 237.6 1028.7 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.014785-0.048331-0.066226-0.223887-0.128817-0.103222-0.177173-0.584460-1.317329 0.010483 2 0.014634-0.048541-0.066562-0.223531-0.129045-0.103496-0.177305-0.584724-1.318570 0.002141 3 0.014638-0.048535-0.066586-0.223528-0.129022-0.103511-0.177316-0.584703-1.318562 0.000617 4 0.014649-0.048521-0.066574-0.223549-0.129015-0.103512-0.177308-0.584691-1.318520 0.000098 5 0.014648-0.048522-0.066576-0.223547-0.129015-0.103512-0.177309-0.584692-1.318524 0.000039 6 0.014648-0.048521-0.066575-0.223549-0.129015-0.103512-0.177308-0.584691-1.318522 0.000012 7 0.014648-0.048521-0.066575-0.223548-0.129015-0.103512-0.177308-0.584691-1.318522 0.000001 8 0.014648-0.048521-0.066575-0.223548-0.129015-0.103512-0.177308-0.584691-1.318522 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00192977 0.00319031 0.00580896 0.00371923 0.01464827 VJTIP -0.00030360 -0.00007035 -0.00016315 -0.00005599 -0.00059309 VJTIM -0.00788356 -0.01629613 -0.00763745 -0.01611068 -0.04792782 ATVX -0.03180568 -0.00907742 -0.01672861 -0.00896353 -0.06657523 AIVX -0.04747032 -0.03983682 -0.09677684 -0.03946435 -0.22354833 VJAIP -0.01654956 -0.01644809 -0.02341077 -0.01494854 -0.07135696 VJAIM -0.01355925 -0.01352207 -0.01841400 -0.01216248 -0.05765781 BVATP -0.00699015 -0.00230456 -0.00682823 -0.00229762 -0.01842056 BVATM -0.01673069 -0.02587060 -0.01660710 -0.02588303 -0.08509143 BJATP -0.02965497 -0.01488919 -0.02350574 -0.01467372 -0.08272362 BJATM -0.03436920 -0.01648451 -0.02735383 -0.01637719 -0.09458473 BJAIP -0.16317518 -0.09370413 -0.09027174 -0.04964511 -0.39679616 BJAIM -0.03394991 -0.04761226 -0.05434002 -0.05199248 -0.18789466 Summed: -0.40051230 -0.29292583 -0.37622853 -0.24885547 -1.31852213 Reference energy: -303.5209192219 E2 (Non-variational): -1.3185221304 Shift correction: -0.0169323575 E2 (Variational): -1.3354544878 Total energy: -304.8563737097 Residual norm: 0.0000000462 Reference weight: 0.72032 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1700872212 One Inactive Excited: -0.3862084036 Two Inactive Excited: -0.7622265055 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.23700599 -0.00012574 0.00014813 -0.00000002 VJTU 1 Mu1.0002 In1.004 0.26766965 0.00006995 -0.00007465 -0.00000001 VJTU 1 Mu1.0003 In1.004 0.27980117 0.00000511 -0.00000749 0.00000000 VJTU 1 Mu1.0004 In1.004 0.29452490 -0.00011994 0.00012294 -0.00000001 VJTU 1 Mu1.0005 In1.004 0.29636352 0.00012790 -0.00014862 -0.00000002 VJTU 1 Mu1.0001 In1.005 0.21991267 0.00003443 -0.00005417 0.00000000 VJTU 1 Mu1.0002 In1.005 0.25057634 -0.00015798 0.00018661 -0.00000003 VJTU 1 Mu1.0003 In1.005 0.26270786 -0.00004423 0.00005717 0.00000000 VJTU 1 Mu1.0004 In1.005 0.27743159 -0.00025375 0.00031662 -0.00000008 VJTU 1 Mu1.0005 In1.005 0.27927021 0.00009589 -0.00014350 -0.00000001 VJTU 1 Mu1.0006 In1.005 0.28596386 -0.00005640 0.00004288 0.00000000 VJTU 1 Mu1.0007 In1.005 0.29812061 -0.00023605 0.00029933 -0.00000007 VJTU 1 Mu1.0001 In1.006 -0.34709097 -0.00007748 -0.00003761 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.31642730 0.00016939 0.00024291 0.00000004 VJTU 1 Mu1.0003 In1.006 -0.30429578 0.00005060 0.00004713 0.00000000 VJTU 1 Mu1.0004 In1.006 -0.28957205 0.00008597 0.00001494 0.00000000 VJTU 1 Mu1.0005 In1.006 -0.28773344 0.00006900 0.00012932 0.00000001 VJTU 1 Mu1.0006 In1.006 -0.28103979 0.00001118 0.00000203 0.00000000 VJTU 1 Mu1.0007 In1.006 -0.26888304 0.00065757 0.00070668 0.00000046 VJTU 1 Mu1.0008 In1.006 -0.26484067 0.00025026 0.00028800 0.00000007 VJTU 1 Mu1.0009 In1.006 -0.26123569 -0.00011688 -0.00008644 0.00000001 VJTU 1 Mu1.0010 In1.006 -0.24578770 0.00047292 0.00048499 0.00000023 VJTU 1 Mu1.0011 In1.006 -0.24353640 0.00018438 0.00021383 0.00000004 VJTU 1 Mu1.0012 In1.006 -0.23663327 0.00008764 0.00005655 0.00000000 VJTU 1 Mu1.0013 In1.006 -0.23039261 0.00013247 0.00011947 0.00000002 VJTU 1 Mu1.0014 In1.006 -0.22312857 0.00012972 0.00008153 0.00000001 VJTU 1 Mu1.0015 In1.006 -0.22058513 -0.00019996 -0.00008664 0.00000002 VJTU 1 Mu1.0016 In1.006 -0.21741714 -0.00015189 -0.00009421 0.00000001 VJTU 1 Mu1.0017 In1.006 -0.21514813 0.00009699 0.00011093 0.00000001 VJTU 1 Mu1.0018 In1.006 -0.21402884 -0.00054533 -0.00055844 0.00000030 VJTU 1 Mu1.0019 In1.006 -0.20405026 -0.00325938 -0.00305299 0.00000995 VJTU 1 Mu1.0020 In1.006 -0.20090813 -0.00143389 -0.00126466 0.00000181 VJTU 1 Mu1.0021 In1.006 -0.19817086 -0.00006407 0.00007191 0.00000000 VJTU 1 Mu1.0022 In1.006 -0.19706354 0.00006464 -0.00005605 0.00000000 VJTU 1 Mu1.0023 In1.006 -0.19560371 0.00043185 0.00040568 0.00000018 VJTU 1 Mu1.0024 In1.006 -0.18831203 -0.00014361 -0.00013493 0.00000002 VJTU 1 Mu1.0025 In1.006 -0.18766541 0.00150845 0.00159197 0.00000240 VJTU 1 Mu1.0026 In1.006 -0.18615716 0.00098100 0.00097254 0.00000095 VJTU 1 Mu1.0027 In1.006 -0.18484389 -0.00067309 -0.00035028 0.00000024 VJTU 1 Mu1.0028 In1.006 -0.18248910 -0.00060345 -0.00068138 0.00000041 VJTU 1 Mu1.0029 In1.006 -0.18077556 0.00109453 0.00066999 0.00000073 VJTU 1 Mu1.0030 In1.006 -0.17971641 -0.00278929 -0.00197161 0.00000550 VJTU 1 Mu1.0031 In1.006 -0.17837629 -0.00099154 -0.00085101 0.00000084 VJTU 1 Mu1.0032 In1.006 -0.17387789 -0.00233513 -0.00228830 0.00000534 VJTU 1 Mu1.0033 In1.006 -0.17291650 -0.00102515 -0.00087592 0.00000090 VJTU 1 Mu1.0034 In1.006 -0.16920314 0.00060202 0.00041287 0.00000025 VJTU 1 Mu1.0035 In1.006 -0.16868255 0.00013924 -0.00018771 -0.00000003 VJTU 1 Mu1.0036 In1.006 -0.16679375 -0.00119268 -0.00110032 0.00000131 VJTU 1 Mu1.0037 In1.006 -0.16571504 -0.00026615 -0.00002022 0.00000001 VJTU 1 Mu1.0038 In1.006 -0.16238922 -0.00138966 -0.00108626 0.00000151 VJTU 1 Mu1.0039 In1.006 -0.16118027 0.00144288 0.00091628 0.00000132 VJTU 1 Mu1.0040 In1.006 -0.16046582 0.00014650 0.00005051 0.00000001 VJTU 1 Mu1.0041 In1.006 -0.16012780 0.00123596 0.00091999 0.00000114 VJTU 1 Mu1.0042 In1.006 -0.15899284 -0.00107222 -0.00084264 0.00000090 VJTU 1 Mu1.0043 In1.006 -0.15661688 0.00067033 0.00050447 0.00000034 VJTU 1 Mu1.0044 In1.006 -0.15566389 0.00166578 0.00155584 0.00000259 VJTU 1 Mu1.0045 In1.006 -0.15393341 0.00016086 0.00019583 0.00000003 VJTU 1 Mu1.0046 In1.006 -0.15142510 0.00202046 0.00146060 0.00000295 VJTU 1 Mu1.0047 In1.006 -0.15067987 0.00215259 0.00172497 0.00000371 VJTU 1 Mu1.0048 In1.006 -0.14953143 -0.00028645 -0.00037658 0.00000011 VJTU 1 Mu1.0049 In1.006 -0.14939082 0.00054173 0.00038240 0.00000021 VJTU 1 Mu1.0050 In1.006 -0.14828524 0.00018926 0.00007382 0.00000001 VJTU 1 Mu1.0051 In1.006 -0.14516974 0.00208737 0.00175091 0.00000365 VJTU 1 Mu1.0052 In1.006 -0.14383525 0.00075569 0.00048197 0.00000036 VJTU 1 Mu1.0053 In1.006 -0.14226853 0.00021999 0.00016694 0.00000004 VJTU 1 Mu1.0054 In1.006 -0.14146875 0.00008588 0.00004104 0.00000000 VJTU 1 Mu1.0055 In1.006 -0.14030493 -0.00084744 -0.00067021 0.00000057 VJTU 1 Mu1.0056 In1.006 -0.13923734 -0.00181397 -0.00140868 0.00000256 VJTU 1 Mu1.0057 In1.006 -0.13731519 -0.00053280 -0.00029262 0.00000016 VJTU 1 Mu1.0058 In1.006 -0.13661371 0.00007951 -0.00001458 0.00000000 VJTU 1 Mu1.0059 In1.006 -0.13488154 -0.00076021 -0.00041495 0.00000032 VJTU 1 Mu1.0060 In1.006 -0.13314682 0.00070249 0.00044559 0.00000031 VJTU 1 Mu1.0061 In1.006 -0.13224997 0.00149241 0.00105778 0.00000158 VJTU 1 Mu1.0062 In1.006 -0.13088018 0.00124195 0.00088792 0.00000110 VJTU 1 Mu1.0063 In1.006 -0.13082694 -0.00021305 -0.00030622 0.00000007 VJTU 1 Mu1.0064 In1.006 -0.12815945 0.00085376 0.00071267 0.00000061 VJTU 1 Mu1.0065 In1.006 -0.12760132 -0.00126050 -0.00075417 0.00000095 VJTU 1 Mu1.0066 In1.006 -0.12702278 0.00076849 0.00050727 0.00000039 VJTU 1 Mu1.0067 In1.006 -0.12456058 -0.00099063 -0.00062005 0.00000061 VJTU 1 Mu1.0068 In1.006 -0.12303239 -0.00004399 -0.00004157 0.00000000 VJTU 1 Mu1.0069 In1.006 -0.12236605 0.00097704 0.00062115 0.00000061 VJTU 1 Mu1.0070 In1.006 -0.11995842 -0.00090718 -0.00049812 0.00000045 VJTU 1 Mu1.0071 In1.006 -0.11768599 0.00086010 0.00063858 0.00000055 VJTU 1 Mu1.0072 In1.006 -0.11658122 0.00047978 0.00032774 0.00000016 VJTU 1 Mu1.0073 In1.006 -0.11564381 -0.00024172 -0.00016084 0.00000004 VJTU 1 Mu1.0074 In1.006 -0.11365534 -0.00045941 -0.00034657 0.00000016 VJTU 1 Mu1.0075 In1.006 -0.11087441 -0.00135838 -0.00084372 0.00000115 VJTU 1 Mu1.0076 In1.006 -0.11040008 -0.00022604 -0.00009944 0.00000002 VJTU 1 Mu1.0077 In1.006 -0.10788668 0.00045143 0.00031542 0.00000014 VJTU 1 Mu1.0078 In1.006 -0.10734520 0.00056624 0.00035971 0.00000020 VJTU 1 Mu1.0079 In1.006 -0.10596062 -0.00131347 -0.00074496 0.00000098 VJTU 1 Mu1.0080 In1.006 -0.10523224 -0.00069321 -0.00036012 0.00000025 VJTU 1 Mu1.0081 In1.006 -0.10393920 0.00030261 0.00021475 0.00000006 VJTU 1 Mu1.0082 In1.006 -0.10342947 0.00001235 -0.00002149 0.00000000 VJTU 1 Mu1.0083 In1.006 -0.10221362 0.00140226 0.00081997 0.00000115 VJTU 1 Mu1.0084 In1.006 -0.10141182 0.00116870 0.00066195 0.00000077 VJTU 1 Mu1.0085 In1.006 -0.10041517 0.00008063 0.00003837 0.00000000 VJTU 1 Mu1.0086 In1.006 -0.09858766 -0.00029746 -0.00015368 0.00000005 VJTU 1 Mu1.0087 In1.006 -0.09804923 0.00047290 0.00028485 0.00000013 VJTU 1 Mu1.0088 In1.006 -0.09668891 -0.00066303 -0.00035944 0.00000024 VJTU 1 Mu1.0089 In1.006 -0.09641003 -0.00030335 -0.00016830 0.00000005 VJTU 1 Mu1.0090 In1.006 -0.09539813 0.00103440 0.00042656 0.00000044 VJTU 1 Mu1.0091 In1.006 -0.09338873 -0.00000252 0.00006759 0.00000000 VJTU 1 Mu1.0092 In1.006 -0.09286513 -0.00178887 -0.00089066 0.00000159 VJTU 1 Mu1.0093 In1.006 -0.09117783 -0.00024945 -0.00009297 0.00000002 VJTU 1 Mu1.0094 In1.006 -0.09098805 0.00020773 0.00008907 0.00000002 VJTU 1 Mu1.0095 In1.006 -0.09078784 0.00079710 0.00036569 0.00000029 VJTU 1 Mu1.0096 In1.006 -0.08894790 0.00066587 0.00032324 0.00000022 VJTU 1 Mu1.0097 In1.006 -0.08850847 -0.00079965 -0.00042845 0.00000034 VJTU 1 Mu1.0098 In1.006 -0.08746541 -0.00159915 -0.00077470 0.00000124 VJTU 1 Mu1.0099 In1.006 -0.08678487 0.00083729 0.00045402 0.00000038 VJTU 1 Mu1.0100 In1.006 -0.08600573 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0.00000437 VJTU 3 Mu3.0055 In3.006 -0.33329432 0.00205865 0.00177144 0.00000365 VJTU 3 Mu3.0056 In3.006 -0.33210227 -0.00181970 -0.00134027 0.00000244 VJTU 3 Mu3.0057 In3.006 -0.33062910 0.00088348 0.00019319 0.00000017 VJTU 3 Mu3.0058 In3.006 -0.32939861 -0.00011215 0.00014932 -0.00000002 VJTU 3 Mu3.0059 In3.006 -0.32840631 0.00019577 0.00011869 0.00000002 VJTU 3 Mu3.0060 In3.006 -0.32475492 0.00475974 0.00626366 0.00002981 VJTU 3 Mu3.0061 In3.006 -0.32337134 -0.00080827 -0.00137662 0.00000111 VJTU 3 Mu3.0062 In3.006 -0.32241378 0.00388460 0.00372213 0.00001446 VJTU 3 Mu3.0063 In3.006 -0.32198558 -0.00027371 0.00053286 -0.00000015 VJTU 3 Mu3.0064 In3.006 -0.32058590 -0.00262147 -0.00211092 0.00000553 VJTU 3 Mu3.0065 In3.006 -0.31909660 -0.00045814 -0.00104129 0.00000048 VJTU 3 Mu3.0066 In3.006 -0.31785891 -0.00456678 -0.00530367 0.00002422 VJTU 3 Mu3.0067 In3.006 -0.31591395 -0.00787403 -0.00870568 0.00006855 VJTU 3 Mu3.0068 In3.006 -0.31422765 -0.00413763 -0.00411741 0.00001704 VJTU 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0.00024817 0.00000006 VJTIM 1 Mu1.0008 In2.005 In2.003 -0.23542512 -0.00038316 -0.00037847 0.00000015 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.49214285 0.00002278 -0.00020148 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.47956815 -0.00425578 -0.00456700 0.00001944 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.40521942 0.00005436 0.00005239 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.39820769 -0.00003581 -0.00004003 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.39276923 0.00008691 0.00012739 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.38706741 -0.00001468 -0.00003111 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.36876369 0.00012575 0.00014111 0.00000002 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.34511877 0.00001030 -0.00000240 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.21043271 0.00042361 -0.00036837 -0.00000016 VJTIM 1 Mu1.0002 In2.006 In2.002 0.22300741 -0.00065893 0.00060988 -0.00000040 VJTIM 1 Mu1.0003 In2.006 In2.002 0.29735615 -0.00000016 -0.00000115 0.00000000 VJTIM 1 Mu1.0001 In2.006 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0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.42014849 -0.00005086 -0.00004782 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.40184477 -0.00003588 -0.00003584 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.37819986 0.00001717 0.00003665 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.57215757 0.00028406 0.00029743 0.00000008 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.55958287 -0.00027064 -0.00027519 0.00000007 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.48523414 0.00000241 -0.00000156 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.47822241 -0.00008698 -0.00009736 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.47278396 -0.00002284 -0.00001947 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.46708214 0.00020466 0.00024353 0.00000005 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.44877841 0.00006701 0.00007616 0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.42513350 -0.00018988 -0.00020014 0.00000004 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.37447133 0.00001400 0.00001254 0.00000000 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.36189663 0.00011676 0.00014619 0.00000002 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.28754790 0.00029029 0.00036284 0.00000011 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.28053617 -0.00023326 -0.00031691 0.00000007 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.27509772 -0.00197921 -0.00245524 0.00000486 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.26939589 0.00009133 0.00011223 0.00000001 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.25109217 0.00014981 0.00010393 0.00000002 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.22744726 -0.00000286 -0.00002597 0.00000000 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.38371459 0.00008860 0.00009013 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.37113989 -0.00004326 -0.00006748 0.00000000 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.29679116 -0.00017158 -0.00028598 0.00000005 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.28977943 0.00044112 0.00051850 0.00000023 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.28434098 0.00235425 0.00283945 0.00000668 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.27863915 -0.00010658 -0.00012317 0.00000001 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.26033543 -0.00001455 -0.00001961 0.00000000 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.23669052 -0.00017986 -0.00019540 0.00000004 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.47141251 -0.00008842 -0.00007823 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.45883781 -0.00018820 -0.00019829 0.00000004 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.38448908 -0.00033683 -0.00036555 0.00000012 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.37747735 -0.00124705 -0.00091016 0.00000114 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.37203890 0.00069219 0.00076720 0.00000053 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.36633707 0.00078742 0.00069639 0.00000055 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.34803335 0.00041594 0.00034730 0.00000014 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.32438844 -0.00026792 -0.00026837 0.00000007 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41171425 -0.00000675 -0.00004517 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.39913955 -0.00000785 -0.00003718 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.32479082 -0.00002403 -0.00003068 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.31777909 0.00003698 0.00008464 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.31234064 0.00029477 0.00037042 0.00000011 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.30663882 -0.00001145 -0.00001116 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.28833509 -0.00002295 -0.00003199 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.26469018 -0.00000218 -0.00000059 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.49941218 -0.00011552 -0.00007907 0.00000001 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.48683747 -0.00021001 -0.00016579 0.00000003 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.41248874 -0.00043642 -0.00080304 0.00000035 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.40547701 0.00032999 0.00062964 0.00000021 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.40003856 0.00518570 0.00664099 0.00003444 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.39433674 -0.00019717 -0.00029694 0.00000006 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.37603301 -0.00086592 -0.00077722 0.00000067 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.35238810 0.00017929 0.00010665 0.00000002 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.50865543 -0.00016421 -0.00015589 0.00000003 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.49608073 0.00011512 0.00019440 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.42173200 -0.00033542 -0.00008552 0.00000003 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.41472027 -0.00131825 -0.00152590 0.00000201 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.40928182 -0.00629979 -0.00810480 0.00005106 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.40358000 0.00044848 0.00050468 0.00000023 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.38527627 -0.00014122 -0.00003522 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.36163136 0.00053412 0.00053642 0.00000029 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.48431786 0.00033395 0.00035893 0.00000012 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47174316 -0.00176315 -0.00180554 0.00000318 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.39739442 -0.00024863 -0.00029787 0.00000007 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.39038269 -0.00022471 -0.00024074 0.00000005 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.38494424 -0.00012477 -0.00015378 0.00000002 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.37924242 -0.00000330 -0.00000106 0.00000000 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.36093869 -0.00003288 -0.00000378 0.00000000 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.33729378 -0.00003739 -0.00003940 0.00000000 VJTIM 2 Mu2.0002 In2.001 In1.002 4.20657574 0.10523603 -0.02512272 -0.00264381 VJTIM 2 Mu2.0001 In2.002 In1.009 0.28817734 0.00027095 -0.00026469 -0.00000007 VJTIM 2 Mu2.0001 In2.002 In1.010 0.24003291 0.00017500 -0.00016356 -0.00000003 VJTIM 2 Mu2.0002 In2.002 In1.010 0.25239607 -0.00040848 0.00043970 -0.00000018 VJTIM 2 Mu2.0003 In2.002 In1.010 0.26896240 -0.00005788 0.00003503 0.00000000 VJTIM 2 Mu2.0004 In2.002 In1.010 0.27401734 -0.00018789 0.00037550 -0.00000007 VJTIM 2 Mu2.0005 In2.002 In1.010 0.28144484 -0.00027901 0.00032008 -0.00000009 VJTIM 2 Mu2.0006 In2.002 In1.010 0.28272079 -0.00026576 0.00036402 -0.00000010 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.16417640 -0.00006114 -0.00003518 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.15181323 0.00127192 0.00098702 0.00000126 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.13524690 0.00001975 0.00005763 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.13019196 -0.00026075 -0.00018027 0.00000005 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.12276447 -0.00141728 -0.00088192 0.00000125 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.12148852 0.00012016 0.00007081 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.10190740 0.00021447 0.00013579 0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.08939620 0.00137392 0.00069803 0.00000096 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.07281470 0.00043995 0.00020828 0.00000009 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.06542495 -0.00046896 -0.00019497 0.00000009 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.06021738 -0.00240158 -0.00084811 0.00000204 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.05692855 0.00036056 0.00012400 0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.22196645 -0.00006351 -0.00016808 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.20960329 -0.00354970 -0.00341133 0.00001211 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.19303696 0.00016447 0.00015080 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.18798201 -0.00017505 0.00006463 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.18055452 -0.00142874 -0.00123317 0.00000176 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.17927857 -0.00063591 -0.00030748 0.00000020 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.15969746 -0.00093214 -0.00082079 0.00000077 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.14718626 -0.00556541 -0.00428015 0.00002382 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.13060475 0.00071359 0.00045876 0.00000033 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.12321501 -0.00176284 -0.00073858 0.00000130 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.11800744 -0.00178660 -0.00121491 0.00000217 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.11471861 0.00158362 0.00088551 0.00000140 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.30928288 -0.00006584 -0.00005089 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.29691972 -0.00014632 -0.00020239 0.00000003 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.28035339 0.00000820 -0.00007138 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.27529844 0.00007449 0.00007495 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.26787095 0.00041420 0.00039747 0.00000016 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.26659500 -0.00001420 -0.00001626 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.24701389 -0.00006734 -0.00008952 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.23450268 0.00016914 0.00015408 0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.21792118 -0.00026603 -0.00031578 0.00000008 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.21053143 0.00012157 0.00011981 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.20532387 0.00027598 0.00032724 0.00000009 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.20203504 -0.00005857 -0.00007250 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.33778566 -0.00006528 -0.00028595 0.00000002 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.32542249 -0.00214065 -0.00235404 0.00000504 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.30885616 0.00023339 0.00032299 0.00000008 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.30380122 0.00063244 0.00042065 0.00000027 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.29637372 -0.00019200 -0.00024456 0.00000005 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.29509778 0.00090263 0.00071173 0.00000064 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.27551666 0.00012745 -0.00003669 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.26300546 -0.00501644 -0.00532111 0.00002669 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.24642396 -0.00016864 -0.00008825 0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.23903421 0.00219220 0.00155446 0.00000341 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.23382664 -0.00211398 -0.00202085 0.00000427 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.23053781 -0.00093681 -0.00074633 0.00000070 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.38593009 -0.00036889 -0.00034992 0.00000013 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.37356692 0.00163017 0.00174206 0.00000284 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.35700059 0.00039834 0.00046049 0.00000018 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.35194565 0.00086080 0.00047591 0.00000041 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.34451816 0.00137680 0.00142100 0.00000196 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.34324221 0.00180556 0.00128692 0.00000232 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.32366109 0.00008316 0.00011138 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.31114989 0.00214713 0.00232174 0.00000499 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.29456839 -0.00052047 -0.00035749 0.00000019 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.28717864 0.00361517 0.00244442 0.00000884 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.28197107 -0.00004295 0.00024373 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.27868224 -0.00279376 -0.00233822 0.00000653 VJTIM 2 Mu2.0001 In2.004 In1.005 0.29313360 0.00031199 -0.00034454 -0.00000011 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.27387005 0.00048350 0.00053916 0.00000026 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.26150689 -0.00145763 -0.00152196 0.00000222 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.24494056 -0.00003147 -0.00005373 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.23988561 0.00020683 0.00021303 0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.23245812 0.00086864 0.00080861 0.00000070 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.23118217 -0.00011191 -0.00009328 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.21160106 -0.00000813 -0.00001624 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.19908985 0.00131849 0.00118556 0.00000156 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.18250835 -0.00002779 -0.00005760 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.17511860 -0.00012306 -0.00013581 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.16991104 -0.00214091 -0.00171810 0.00000368 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.16662221 -0.00017069 -0.00015919 0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.33166010 -0.00053999 -0.00064198 0.00000035 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.31929694 0.00355553 0.00398790 0.00001418 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.30273061 -0.00019312 -0.00014221 0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.29767566 -0.00002534 -0.00024521 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.29024817 0.00078577 0.00096033 0.00000075 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.28897222 0.00078261 0.00064879 0.00000051 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.26939111 -0.00008897 -0.00013338 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.25687991 -0.00542615 -0.00566325 0.00003073 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.24029840 0.00033269 0.00028970 0.00000010 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.23290866 -0.00102557 -0.00036716 0.00000038 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.22770109 -0.00205739 -0.00212385 0.00000437 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.22441226 0.00105024 0.00087803 0.00000092 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.41897653 -0.00015275 -0.00018250 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.40661337 0.00033131 0.00038766 0.00000013 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.39004704 0.00014469 0.00016121 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.38499209 -0.00004515 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-0.40606738 0.00063582 0.00064487 0.00000041 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.40479143 -0.00037508 -0.00019406 0.00000007 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.38521032 0.00023102 0.00013727 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.37269911 -0.00471807 -0.00524934 0.00002477 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.35611761 -0.00010217 -0.00001649 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.34872786 0.00148948 0.00090411 0.00000135 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.34352030 -0.00196990 -0.00206670 0.00000407 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.34023147 -0.00017553 0.00001086 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.49562374 -0.00033939 -0.00034231 0.00000012 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.48326058 -0.00018420 -0.00023814 0.00000004 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.46669425 0.00011573 0.00008388 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.46163930 -0.00077044 -0.00039937 0.00000031 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.45421181 0.00008512 -0.00000668 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.45293586 -0.00083613 -0.00037748 0.00000032 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.43335475 -0.00005130 -0.00006548 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.42084354 0.00218497 0.00237030 0.00000518 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.40426204 -0.00037493 -0.00021637 0.00000008 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.39687229 0.00265683 0.00141816 0.00000377 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.39166473 0.00025955 0.00059357 0.00000015 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.38837590 -0.00175255 -0.00131529 0.00000231 VJTIM 2 Mu2.0001 In2.005 In1.004 0.26329326 -0.00043262 0.00042187 -0.00000018 VJTIM 2 Mu2.0002 In2.005 In1.004 0.27565643 0.00117420 -0.00122176 -0.00000143 VJTIM 2 Mu2.0003 In2.005 In1.004 0.29222276 0.00026411 -0.00029459 -0.00000008 VJTIM 2 Mu2.0004 In2.005 In1.004 0.29727770 -0.00003849 0.00004840 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.005 0.24619995 -0.00039529 0.00038429 -0.00000015 VJTIM 2 Mu2.0002 In2.005 In1.005 0.25856312 0.00182896 -0.00194320 -0.00000355 VJTIM 2 Mu2.0003 In2.005 In1.005 0.27512945 0.00001614 -0.00000484 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.005 0.28018439 0.00004296 0.00000964 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.005 0.28761188 0.00065574 -0.00071426 -0.00000047 VJTIM 2 Mu2.0006 In2.005 In1.005 0.28888783 0.00020086 -0.00024129 -0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.32080369 -0.00085346 -0.00089426 0.00000076 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.30844053 0.00244591 0.00255636 0.00000625 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.29187420 -0.00003108 -0.00002781 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.28681925 -0.00038143 -0.00040431 0.00000015 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.27939176 -0.00185898 -0.00183437 0.00000341 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.27811581 0.00025675 0.00022716 0.00000006 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.25853470 -0.00002185 -0.00000910 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.24602350 0.00046502 0.00044756 0.00000021 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.22944199 -0.00012871 -0.00011654 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.22205225 -0.00032212 -0.00031156 0.00000010 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.21684468 -0.00097752 -0.00085875 0.00000084 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.21355585 0.00056239 0.00053309 0.00000030 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.37859374 0.00098617 0.00089260 0.00000088 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.36623058 -0.00668658 -0.00743871 0.00004974 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.34966425 0.00034123 0.00034838 0.00000012 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.34460931 -0.00014232 0.00027632 -0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.33718181 -0.00184187 -0.00207734 0.00000383 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.33590586 -0.00154086 -0.00120405 0.00000186 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.31632475 0.00005789 -0.00003137 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.30381355 -0.00201786 -0.00219780 0.00000443 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.28723205 0.00003616 0.00005682 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.27984230 -0.00066644 -0.00044849 0.00000030 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.27463473 -0.00053238 -0.00057296 0.00000031 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.27134590 0.00090463 0.00084898 0.00000077 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.46591017 0.00029933 0.00030725 0.00000009 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.45354701 -0.00027194 -0.00027653 0.00000008 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.43698068 -0.00006894 -0.00011741 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.43192573 0.00000368 0.00001085 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.42449824 0.00004307 0.00013023 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.42322229 0.00000400 0.00001679 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.40364118 0.00002433 0.00002192 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.39112998 0.00005065 0.00006634 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.37454847 0.00013417 0.00011419 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.008 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Mu2.0011 In2.005 In1.009 -0.39045394 -0.00066910 -0.00066411 0.00000044 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.38716511 0.00013954 0.00026137 0.00000004 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.54255738 0.00036954 0.00044177 0.00000016 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.53019422 0.00099255 0.00106283 0.00000105 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.51362789 -0.00031322 -0.00024468 0.00000008 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.50857294 0.00140795 0.00066374 0.00000093 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.50114545 0.00027091 0.00033912 0.00000009 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.49986950 0.00137909 0.00039773 0.00000055 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.48028839 -0.00014404 -0.00011448 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.46777719 0.00111033 0.00114589 0.00000127 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.45119568 -0.00007287 -0.00002007 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.44380594 0.00078505 0.00031851 0.00000025 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.43859837 0.00023209 0.00034697 0.00000008 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.43530954 -0.00039131 -0.00007896 0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.004 0.23021218 -0.00064698 0.00060825 -0.00000039 VJTIM 2 Mu2.0002 In2.006 In1.004 0.24257534 0.00076960 -0.00074922 -0.00000058 VJTIM 2 Mu2.0003 In2.006 In1.004 0.25914167 0.00019246 -0.00018747 -0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.004 0.26419662 -0.00003459 0.00004421 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.004 0.27162411 0.00030480 -0.00031533 -0.00000010 VJTIM 2 Mu2.0006 In2.006 In1.004 0.27290006 0.00022896 -0.00024375 -0.00000006 VJTIM 2 Mu2.0007 In2.006 In1.004 0.29248117 0.00016141 -0.00016772 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.005 0.21311887 -0.00021291 0.00019066 -0.00000004 VJTIM 2 Mu2.0002 In2.006 In1.005 0.22548203 0.00017429 -0.00014632 -0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.005 0.24204836 0.00006682 -0.00006028 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.005 0.24710331 -0.00000612 -0.00000025 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.005 0.25453080 -0.00008375 0.00008020 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.005 0.25580675 -0.00008348 0.00008626 -0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.005 0.27538786 -0.00003973 0.00004040 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.005 0.28789907 0.00002154 -0.00002539 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.35388477 -0.00103057 -0.00115478 0.00000119 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.34152161 0.00148797 0.00160767 0.00000239 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.32495528 0.00029973 0.00033809 0.00000010 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.31990033 -0.00015478 -0.00017805 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.31247284 0.00078578 0.00083195 0.00000065 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.31119689 0.00070708 0.00078650 0.00000056 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.29161578 0.00027637 0.00031612 0.00000009 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.27910458 -0.00033260 -0.00034989 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.26252308 -0.00010434 -0.00011822 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.25513333 0.00037860 0.00038569 0.00000015 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.24992576 -0.00024544 -0.00025926 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.24663693 -0.00088418 -0.00094702 0.00000084 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.41167483 0.00096063 0.00105794 0.00000102 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.39931167 -0.00092270 -0.00094487 0.00000087 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.38274534 0.00033745 0.00033393 0.00000011 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.37769039 0.00019146 0.00015338 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.37026290 0.00069246 0.00072249 0.00000050 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.36898695 0.00021724 0.00018877 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.34940584 -0.00003160 -0.00002114 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.33689463 0.00013375 0.00013408 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.32031313 -0.00010699 -0.00011505 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.31292338 0.00032684 0.00034710 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.30771582 -0.00028236 -0.00030560 0.00000009 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.30442699 -0.00092388 -0.00103178 0.00000095 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.49899126 0.00039257 0.00041683 0.00000016 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.48662809 -0.00050772 -0.00054003 0.00000027 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.47006176 -0.00013160 -0.00014091 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.46500682 -0.00002559 0.00001068 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.45757933 -0.00021653 -0.00024577 0.00000005 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.45630338 -0.00010928 -0.00014982 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.43672226 -0.00012321 -0.00014332 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.42421106 0.00020092 0.00023241 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.40762956 0.00003575 0.00004499 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.40023981 -0.00009022 -0.00010307 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.39503224 0.00011854 0.00013962 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.39174341 0.00037186 0.00042436 0.00000016 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.52749403 0.00000891 0.00003588 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.51513087 0.00031487 0.00034114 0.00000011 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.49856454 -0.00002682 -0.00001538 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.49350959 -0.00011104 -0.00007410 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.48608210 0.00009218 0.00012162 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.48480615 -0.00008951 -0.00003088 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.46522504 -0.00000393 -0.00000151 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.45271384 0.00003152 0.00003621 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.43613233 0.00003238 0.00002338 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.42874259 0.00004345 0.00003931 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.42353502 0.00006262 0.00005958 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.42024619 -0.00003701 -0.00002737 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.57563846 0.00029828 0.00028472 0.00000008 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.56327530 -0.00054485 -0.00054225 0.00000030 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.54670897 0.00011313 0.00005936 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.54165402 -0.00009593 -0.00003512 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.53422653 0.00006935 0.00001803 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.53295058 -0.00013693 -0.00002475 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.51336947 -0.00000312 -0.00000216 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.50085827 0.00000498 0.00000249 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.48427677 -0.00003207 -0.00002623 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.47688702 0.00006619 0.00007552 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.47167945 -0.00009050 -0.00009180 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.46839062 -0.00025449 -0.00029500 0.00000008 VJTIM 2 Mu2.0002 In4.001 In3.002 4.20024494 0.11335474 -0.02710267 -0.00307222 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.38243319 -0.00007560 -0.00009204 0.00000001 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.37007003 -0.00005416 -0.00006039 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.35350370 -0.00004603 -0.00008975 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.34844875 -0.00001155 -0.00002415 0.00000000 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.34102126 -0.00024365 -0.00031026 0.00000008 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.33974531 0.00001421 0.00001241 0.00000000 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.32016420 0.00003579 0.00004512 0.00000000 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.30765300 -0.00014924 -0.00020030 0.00000003 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.29107149 0.00012947 0.00017572 0.00000002 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.28368175 0.00020736 0.00024649 0.00000005 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.27847418 0.00057498 0.00072751 0.00000042 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.27518535 -0.00008233 -0.00009752 0.00000001 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.47013112 0.00012230 0.00015219 0.00000002 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.45776795 -0.00135887 -0.00142536 0.00000194 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.44120162 0.00005991 0.00004246 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.43614668 0.00008633 0.00002515 0.00000000 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.42871918 -0.00064554 -0.00066799 0.00000043 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.42744324 0.00011565 0.00004977 0.00000001 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.40786212 -0.00078831 -0.00103733 0.00000082 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.39535092 0.00168003 0.00213908 0.00000359 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.37876942 0.00038365 0.00048734 0.00000019 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.37137967 -0.00024039 -0.00010135 0.00000002 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.36617210 0.00072648 0.00088576 0.00000064 VJTIM 2 Mu2.0012 In4.002 In3.005 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0.00000007 VJTIM 3 Mu3.0003 In3.004 In1.009 -0.35335841 -0.00041806 -0.00047982 0.00000020 VJTIM 3 Mu3.0004 In3.004 In1.009 -0.34980926 -0.00005302 -0.00004500 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.30632378 0.00002576 0.00004840 0.00000000 VJTIM 3 Mu3.0006 In3.004 In1.009 -0.30378739 -0.00002929 -0.00004825 0.00000000 VJTIM 3 Mu3.0007 In3.004 In1.009 -0.27757829 -0.00017375 -0.00026557 0.00000005 VJTIM 3 Mu3.0008 In3.004 In1.009 -0.27357973 -0.00012126 -0.00024109 0.00000003 VJTIM 3 Mu3.0009 In3.004 In1.009 -0.26708377 -0.00149903 -0.00165748 0.00000248 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.26627778 0.00066886 0.00077990 0.00000052 VJTIM 3 Mu3.0011 In3.004 In1.009 -0.25789140 0.00050734 0.00047419 0.00000024 VJTIM 3 Mu3.0012 In3.004 In1.009 -0.22740500 0.00074824 0.00050741 0.00000038 VJTIM 3 Mu3.0013 In3.004 In1.009 -0.20311225 -0.00002148 -0.00000889 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.47685850 0.00008964 0.00009857 0.00000001 VJTIM 3 Mu3.0002 In3.004 In1.010 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3 Mu3.0001 In3.005 In1.005 0.22420091 0.00007546 -0.00005761 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.005 0.28551063 0.00003206 -0.00002994 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.005 0.29955657 -0.00008597 0.00009522 -0.00000001 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.34280273 -0.00007610 -0.00005727 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.28149301 0.00025231 0.00025471 0.00000006 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.26744708 0.00085831 0.00091248 0.00000078 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.26389793 0.00011707 0.00010356 0.00000001 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.22041244 -0.00128904 -0.00138884 0.00000179 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.21787606 -0.00100462 -0.00104010 0.00000104 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.19166695 0.00051958 0.00056115 0.00000029 VJTIM 3 Mu3.0008 In3.005 In1.006 -0.18766839 -0.00117544 -0.00104302 0.00000123 VJTIM 3 Mu3.0009 In3.005 In1.006 -0.18117243 0.00572934 0.00505868 0.00002898 VJTIM 3 Mu3.0010 In3.005 In1.006 -0.18036645 -0.00250977 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0.00000001 VJTIM 3 Mu3.0002 In3.006 In1.009 -0.46434553 0.00001025 0.00000156 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.009 -0.45029959 -0.00017486 -0.00014024 0.00000002 VJTIM 3 Mu3.0004 In3.006 In1.009 -0.44675045 -0.00028019 -0.00023454 0.00000007 VJTIM 3 Mu3.0005 In3.006 In1.009 -0.40326496 -0.00070302 -0.00066820 0.00000047 VJTIM 3 Mu3.0006 In3.006 In1.009 -0.40072857 0.00001606 0.00001558 0.00000000 VJTIM 3 Mu3.0007 In3.006 In1.009 -0.37451947 0.00079285 0.00038960 0.00000031 VJTIM 3 Mu3.0008 In3.006 In1.009 -0.37052091 -0.00069570 -0.00058568 0.00000041 VJTIM 3 Mu3.0009 In3.006 In1.009 -0.36402495 -0.00125238 -0.00071708 0.00000090 VJTIM 3 Mu3.0010 In3.006 In1.009 -0.36321896 -0.00151658 -0.00099442 0.00000151 VJTIM 3 Mu3.0011 In3.006 In1.009 -0.35483258 0.00042539 0.00042253 0.00000018 VJTIM 3 Mu3.0012 In3.006 In1.009 -0.32434618 -0.00052790 -0.00032647 0.00000017 VJTIM 3 Mu3.0013 In3.006 In1.009 -0.30005343 0.00020821 0.00012048 0.00000003 VJTIM 3 Mu3.0001 In3.006 In1.010 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VJTIM 3 Mu3.0005 In3.007 In1.008 -0.40276185 0.00069601 0.00084376 0.00000059 VJTIM 3 Mu3.0006 In3.007 In1.008 -0.40022546 -0.00074363 -0.00087523 0.00000065 VJTIM 3 Mu3.0007 In3.007 In1.008 -0.37401635 0.00016651 0.00018385 0.00000003 VJTIM 3 Mu3.0008 In3.007 In1.008 -0.37001780 0.00018652 0.00023378 0.00000004 VJTIM 3 Mu3.0009 In3.007 In1.008 -0.36352183 0.00002593 0.00004945 0.00000000 VJTIM 3 Mu3.0010 In3.007 In1.008 -0.36271585 -0.00043342 -0.00052700 0.00000023 VJTIM 3 Mu3.0011 In3.007 In1.008 -0.35432947 -0.00006475 -0.00006833 0.00000000 VJTIM 3 Mu3.0012 In3.007 In1.008 -0.32384307 -0.00003892 -0.00004851 0.00000000 VJTIM 3 Mu3.0013 In3.007 In1.008 -0.29955031 -0.00005651 -0.00008682 0.00000000 VJTIM 3 Mu3.0001 In3.007 In1.009 -0.55365491 0.00007767 0.00008305 0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.009 -0.49234519 -0.00048930 -0.00058487 0.00000029 VJTIM 3 Mu3.0003 In3.007 In1.009 -0.47829926 -0.00088870 -0.00103802 0.00000092 VJTIM 3 Mu3.0004 In3.007 In1.009 -0.47475011 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0.00000002 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.32079469 -0.00022692 -0.00023336 0.00000005 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.29650193 0.00000777 -0.00000210 0.00000000 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.56903739 -0.00007667 -0.00016039 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.50772767 0.00024345 0.00036561 0.00000009 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.49368174 -0.00185465 -0.00210893 0.00000391 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.49013259 -0.00011563 -0.00007736 0.00000001 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.44664710 0.00025391 0.00031836 0.00000008 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.44411072 -0.00066819 -0.00085712 0.00000057 VJTIM 3 Mu3.0007 In4.002 In2.005 -0.41790161 -0.00027008 -0.00029775 0.00000008 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.41390305 -0.00012817 -0.00016530 0.00000002 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.40740709 -0.00002882 -0.00004221 0.00000000 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.40660111 -0.00070867 -0.00081138 0.00000057 VJTIM 3 Mu3.0011 In4.002 In2.005 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0.00000050 VJTIM 3 Mu3.0007 In4.003 In2.003 -0.27199236 -0.00014040 -0.00015939 0.00000002 VJTIM 3 Mu3.0008 In4.003 In2.003 -0.26799380 0.00007460 0.00006823 0.00000001 VJTIM 3 Mu3.0009 In4.003 In2.003 -0.26149784 -0.00107786 -0.00111242 0.00000120 VJTIM 3 Mu3.0010 In4.003 In2.003 -0.26069186 0.00113304 0.00117889 0.00000134 VJTIM 3 Mu3.0011 In4.003 In2.003 -0.25230548 0.00027248 0.00027284 0.00000007 VJTIM 3 Mu3.0012 In4.003 In2.003 -0.22181908 0.00003548 0.00002182 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.003 -0.19752632 -0.00049614 -0.00039006 0.00000019 VJTIM 3 Mu3.0001 In4.003 In2.004 -0.53282179 0.00008018 0.00006519 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.004 -0.47151207 -0.00020073 -0.00024065 0.00000005 VJTIM 3 Mu3.0003 In4.003 In2.004 -0.45746614 0.00308318 0.00331391 0.00001022 VJTIM 3 Mu3.0004 In4.003 In2.004 -0.45391699 0.00003478 0.00004693 0.00000000 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.41043150 0.00000107 0.00000478 0.00000000 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.40789512 0.00044236 0.00001044 0.00000000 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.38168601 0.00009981 0.00013642 0.00000001 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.37768745 0.00008839 0.00008766 0.00000001 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.37119149 0.00019801 0.00023395 0.00000005 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.37038551 0.00029144 0.00033311 0.00000010 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.36199913 -0.00008465 -0.00009862 0.00000001 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.33151273 -0.00009909 -0.00009173 0.00000001 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.30721997 0.00004422 0.00002572 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.57975543 -0.00020820 -0.00013428 0.00000003 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.51844571 -0.00009715 0.00037130 -0.00000004 VJTIM 3 Mu3.0003 In4.003 In2.005 -0.50439978 -0.00630419 -0.00684633 0.00004316 VJTIM 3 Mu3.0004 In4.003 In2.005 -0.50085063 -0.00037417 -0.00024611 0.00000009 VJTIM 3 Mu3.0005 In4.003 In2.005 -0.45736515 0.00016867 0.00019371 0.00000003 VJTIM 3 Mu3.0006 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0.00000002 VJTIM 3 Mu3.0006 In4.003 In2.006 -0.48790984 0.00009996 0.00012707 0.00000001 VJTIM 3 Mu3.0007 In4.003 In2.006 -0.46170073 0.00045854 0.00051365 0.00000024 VJTIM 3 Mu3.0008 In4.003 In2.006 -0.45770218 0.00025014 0.00029366 0.00000007 VJTIM 3 Mu3.0009 In4.003 In2.006 -0.45120622 0.00053873 0.00058630 0.00000032 VJTIM 3 Mu3.0010 In4.003 In2.006 -0.45040023 0.00067276 0.00076614 0.00000052 VJTIM 3 Mu3.0011 In4.003 In2.006 -0.44201385 -0.00023167 -0.00028140 0.00000007 VJTIM 3 Mu3.0012 In4.003 In2.006 -0.41152745 -0.00057445 -0.00059515 0.00000034 VJTIM 3 Mu3.0013 In4.003 In2.006 -0.38723469 0.00001235 0.00000918 0.00000000 VJTIM 4 Mu4.0002 In3.002 In2.001 4.20113744 -0.11321334 0.02706327 -0.00306392 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.25847795 0.00012344 0.00009852 0.00000001 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.24606988 -0.00083021 -0.00084446 0.00000070 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.22939506 0.00016622 0.00011742 0.00000002 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.22233068 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In3.004 In2.004 -0.32644177 0.00124577 0.00134911 0.00000168 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.32096614 -0.00010842 -0.00012436 0.00000001 VJTIM 4 Mu4.0007 In3.004 In2.004 -0.30595746 -0.00002035 -0.00006807 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.29349169 0.00036606 0.00041531 0.00000015 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.27688803 0.00002654 0.00011715 0.00000000 VJTIM 4 Mu4.0010 In3.004 In2.004 -0.26985718 -0.00031628 -0.00034690 0.00000011 VJTIM 4 Mu4.0011 In3.004 In2.004 -0.26433838 0.00165949 0.00182161 0.00000302 VJTIM 4 Mu4.0012 In3.004 In2.004 -0.26229856 0.00031891 0.00035164 0.00000011 VJTIM 4 Mu4.0001 In3.004 In2.005 -0.41510525 -0.00044737 -0.00052445 0.00000023 VJTIM 4 Mu4.0002 In3.004 In2.005 -0.40269718 0.00031319 0.00028514 0.00000009 VJTIM 4 Mu4.0003 In3.004 In2.005 -0.38602236 0.00041580 0.00033839 0.00000014 VJTIM 4 Mu4.0004 In3.004 In2.005 -0.37895798 0.00008293 0.00004202 0.00000000 VJTIM 4 Mu4.0005 In3.004 In2.005 -0.37337541 -0.00211927 -0.00243701 0.00000516 VJTIM 4 Mu4.0006 In3.004 In2.005 -0.36789978 0.00020637 0.00023362 0.00000005 VJTIM 4 Mu4.0007 In3.004 In2.005 -0.35289111 -0.00019623 -0.00026058 0.00000005 VJTIM 4 Mu4.0008 In3.004 In2.005 -0.34042534 0.00005756 0.00006862 0.00000000 VJTIM 4 Mu4.0009 In3.004 In2.005 -0.32382167 -0.00000182 0.00003719 0.00000000 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.31679082 0.00005357 0.00003997 0.00000000 VJTIM 4 Mu4.0011 In3.004 In2.005 -0.31127203 0.00025630 0.00035963 0.00000009 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.30923220 -0.00030504 -0.00032895 0.00000010 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.44818633 -0.00072065 -0.00079334 0.00000057 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.43577826 0.00126905 0.00133093 0.00000169 VJTIM 4 Mu4.0003 In3.004 In2.006 -0.41910344 0.00023926 0.00027729 0.00000007 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.41203906 0.00054354 0.00055005 0.00000030 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.40645649 -0.00039524 -0.00038991 0.00000015 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.40098086 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In3.005 In2.003 -0.30444604 -0.00147973 -0.00176241 0.00000261 VJTIM 4 Mu4.0006 In3.005 In2.003 -0.29897040 -0.00001062 0.00001066 0.00000000 VJTIM 4 Mu4.0007 In3.005 In2.003 -0.28396173 -0.00048840 -0.00053461 0.00000026 VJTIM 4 Mu4.0008 In3.005 In2.003 -0.27149596 -0.00631183 -0.00717777 0.00004530 VJTIM 4 Mu4.0009 In3.005 In2.003 -0.25489230 0.00012670 0.00010934 0.00000001 VJTIM 4 Mu4.0010 In3.005 In2.003 -0.24786145 0.00143603 0.00116519 0.00000167 VJTIM 4 Mu4.0011 In3.005 In2.003 -0.24234265 0.00070832 0.00095059 0.00000067 VJTIM 4 Mu4.0012 In3.005 In2.003 -0.24030283 -0.00072446 -0.00069382 0.00000050 VJTIM 4 Mu4.0001 In3.005 In2.004 -0.45586953 0.00070783 0.00083630 0.00000059 VJTIM 4 Mu4.0002 In3.005 In2.004 -0.44346146 -0.00381538 -0.00446672 0.00001704 VJTIM 4 Mu4.0003 In3.005 In2.004 -0.42678664 -0.00082034 -0.00094146 0.00000077 VJTIM 4 Mu4.0004 In3.005 In2.004 -0.41972226 -0.00122958 -0.00119972 0.00000148 VJTIM 4 Mu4.0005 In3.005 In2.004 -0.41413969 0.00248641 0.00276458 0.00000687 VJTIM 4 Mu4.0006 In3.005 In2.004 -0.40866406 0.00002524 -0.00002148 0.00000000 VJTIM 4 Mu4.0007 In3.005 In2.004 -0.39365539 0.00003001 0.00003550 0.00000000 VJTIM 4 Mu4.0008 In3.005 In2.004 -0.38118962 -0.00551705 -0.00659787 0.00003640 VJTIM 4 Mu4.0009 In3.005 In2.004 -0.36458595 -0.00005270 -0.00013686 0.00000001 VJTIM 4 Mu4.0010 In3.005 In2.004 -0.35755510 0.00130700 0.00112253 0.00000147 VJTIM 4 Mu4.0011 In3.005 In2.004 -0.35203631 0.00263633 0.00309968 0.00000817 VJTIM 4 Mu4.0012 In3.005 In2.004 -0.34999648 -0.00095139 -0.00092224 0.00000088 VJTIM 4 Mu4.0001 In3.005 In2.005 -0.50280317 -0.00111804 -0.00107966 0.00000121 VJTIM 4 Mu4.0002 In3.005 In2.005 -0.49039510 0.00682594 0.00780066 0.00005325 VJTIM 4 Mu4.0003 In3.005 In2.005 -0.47372028 0.00151266 0.00153212 0.00000232 VJTIM 4 Mu4.0004 In3.005 In2.005 -0.46665590 0.00165915 0.00140946 0.00000234 VJTIM 4 Mu4.0005 In3.005 In2.005 -0.46107333 -0.00420462 -0.00456014 0.00001917 VJTIM 4 Mu4.0006 In3.005 In2.005 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0.00000025 VJTIM 4 Mu4.0002 In3.007 In2.004 -0.48070438 -0.00013094 -0.00015942 0.00000002 VJTIM 4 Mu4.0003 In3.007 In2.004 -0.46402956 -0.00049221 -0.00041512 0.00000020 VJTIM 4 Mu4.0004 In3.007 In2.004 -0.45696518 0.00000275 -0.00000755 0.00000000 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.45138261 0.00190451 0.00218199 0.00000416 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.44590698 -0.00022530 -0.00024364 0.00000005 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.43089831 0.00009402 0.00000580 0.00000000 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.41843254 0.00180118 0.00214001 0.00000385 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.40182888 -0.00037588 -0.00016428 0.00000006 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.39479803 -0.00087485 -0.00100372 0.00000088 VJTIM 4 Mu4.0011 In3.007 In2.004 -0.38927923 0.00391545 0.00473908 0.00001856 VJTIM 4 Mu4.0012 In3.007 In2.004 -0.38723940 0.00073868 0.00087099 0.00000064 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.54004609 -0.00070784 -0.00086688 0.00000061 VJTIM 4 Mu4.0002 In3.007 In2.005 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VJTIM 4 Mu4.0003 In3.007 In2.006 -0.54404428 0.00025429 0.00032089 0.00000008 VJTIM 4 Mu4.0004 In3.007 In2.006 -0.53697990 0.00099260 0.00093347 0.00000093 VJTIM 4 Mu4.0005 In3.007 In2.006 -0.53139734 -0.00032638 -0.00029628 0.00000010 VJTIM 4 Mu4.0006 In3.007 In2.006 -0.52592170 -0.00019899 -0.00016793 0.00000003 VJTIM 4 Mu4.0007 In3.007 In2.006 -0.51091303 0.00005217 0.00005585 0.00000000 VJTIM 4 Mu4.0008 In3.007 In2.006 -0.49844726 0.00052422 0.00054609 0.00000029 VJTIM 4 Mu4.0009 In3.007 In2.006 -0.48184360 -0.00002960 -0.00003110 0.00000000 VJTIM 4 Mu4.0010 In3.007 In2.006 -0.47481275 -0.00042360 -0.00041388 0.00000018 VJTIM 4 Mu4.0011 In3.007 In2.006 -0.46929395 -0.00024993 -0.00027591 0.00000007 VJTIM 4 Mu4.0012 In3.007 In2.006 -0.46725413 0.00148875 0.00168372 0.00000251 VJTIM 4 Mu4.0002 In4.001 In1.002 4.20590562 0.10508171 -0.02509053 -0.00263656 VJTIM 4 Mu4.0001 In4.002 In1.004 0.29609789 0.00004038 -0.00008003 0.00000000 VJTIM 4 Mu4.0001 In4.002 In1.005 0.27900458 0.00001774 -0.00000774 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.005 0.29141265 0.00051671 -0.00053167 -0.00000027 VJTIM 4 Mu4.0001 In4.002 In1.006 -0.28799907 0.00036742 0.00041274 0.00000015 VJTIM 4 Mu4.0002 In4.002 In1.006 -0.27559100 -0.00063753 -0.00073825 0.00000047 VJTIM 4 Mu4.0003 In4.002 In1.006 -0.25891618 0.00009766 0.00016379 0.00000002 VJTIM 4 Mu4.0004 In4.002 In1.006 -0.25185180 -0.00017727 -0.00015142 0.00000003 VJTIM 4 Mu4.0005 In4.002 In1.006 -0.24626923 0.00017225 0.00015792 0.00000003 VJTIM 4 Mu4.0006 In4.002 In1.006 -0.24079360 -0.00006522 -0.00006137 0.00000000 VJTIM 4 Mu4.0007 In4.002 In1.006 -0.22578493 0.00167127 0.00178994 0.00000299 VJTIM 4 Mu4.0008 In4.002 In1.006 -0.21331916 0.00114818 0.00112531 0.00000129 VJTIM 4 Mu4.0009 In4.002 In1.006 -0.19671549 -0.00008903 -0.00008665 0.00000001 VJTIM 4 Mu4.0010 In4.002 In1.006 -0.18968465 -0.00075644 -0.00072269 0.00000055 VJTIM 4 Mu4.0011 In4.002 In1.006 -0.18416585 0.00247705 0.00218793 0.00000542 VJTIM 4 Mu4.0012 In4.002 In1.006 -0.18212602 0.00047335 0.00043133 0.00000020 VJTIM 4 Mu4.0001 In4.002 In1.007 -0.34578912 0.00043040 0.00045353 0.00000020 VJTIM 4 Mu4.0002 In4.002 In1.007 -0.33338105 -0.00179404 -0.00187102 0.00000336 VJTIM 4 Mu4.0003 In4.002 In1.007 -0.31670623 -0.00002543 0.00001090 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.007 -0.30964185 0.00038745 0.00017046 0.00000007 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.30405928 0.00026368 0.00031358 0.00000008 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.29858365 -0.00028398 -0.00029193 0.00000008 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.28357498 0.00063473 0.00070043 0.00000044 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.27110921 -0.00090869 -0.00108663 0.00000099 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.25450555 -0.00015706 -0.00014089 0.00000002 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.24747470 -0.00120511 -0.00097195 0.00000117 VJTIM 4 Mu4.0011 In4.002 In1.007 -0.24195590 0.00226122 0.00232084 0.00000525 VJTIM 4 Mu4.0012 In4.002 In1.007 -0.23991608 0.00098678 0.00090856 0.00000090 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.43310555 -0.00003123 -0.00008867 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.42069748 0.00039083 0.00051956 0.00000020 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.40402266 0.00001820 -0.00002412 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.39695828 0.00005105 0.00006245 0.00000000 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.39137571 0.00034202 0.00030025 0.00000010 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.38590008 -0.00002980 -0.00001636 0.00000000 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.37089141 -0.00083191 -0.00100815 0.00000084 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.35842564 -0.00021695 -0.00025685 0.00000006 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.34182198 0.00021632 0.00026044 0.00000006 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.33479113 0.00025716 0.00030575 0.00000008 VJTIM 4 Mu4.0011 In4.002 In1.008 -0.32927233 -0.00064512 -0.00080458 0.00000052 VJTIM 4 Mu4.0012 In4.002 In1.008 -0.32723250 -0.00011660 -0.00014554 0.00000002 VJTIM 4 Mu4.0001 In4.002 In1.009 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Mu4.0002 In4.002 In1.010 -0.49734469 -0.00091400 -0.00086574 0.00000079 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.48066987 0.00053305 0.00044543 0.00000024 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.47360549 -0.00098433 -0.00052281 0.00000051 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.46802292 -0.00037495 -0.00045035 0.00000017 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.46254729 0.00027423 0.00022865 0.00000006 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.44753862 0.00043743 0.00052090 0.00000023 VJTIM 4 Mu4.0008 In4.002 In1.010 -0.43507285 0.00053784 0.00067437 0.00000036 VJTIM 4 Mu4.0009 In4.002 In1.010 -0.41846918 0.00031276 0.00023983 0.00000008 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.41143834 0.00130598 0.00081657 0.00000107 VJTIM 4 Mu4.0011 In4.002 In1.010 -0.40591954 0.00029514 0.00020612 0.00000006 VJTIM 4 Mu4.0012 In4.002 In1.010 -0.40387971 -0.00190371 -0.00184926 0.00000352 VJTIM 4 Mu4.0001 In4.003 In1.004 0.28537985 -0.00001925 -0.00002235 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.004 0.29778792 -0.00027560 0.00029249 -0.00000008 VJTIM 4 Mu4.0001 In4.003 In1.005 0.26828654 0.00003291 -0.00006157 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.005 0.28069461 0.00000963 -0.00000152 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.005 0.29736943 -0.00006019 0.00008193 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.29871711 0.00012724 0.00016493 0.00000002 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.28630904 -0.00083394 -0.00086133 0.00000072 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.26963422 0.00014209 0.00018071 0.00000003 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.26256984 -0.00019474 -0.00018192 0.00000004 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.25698727 -0.00031273 -0.00031693 0.00000010 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.25151164 -0.00007140 -0.00006612 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.23650297 0.00108530 0.00117975 0.00000128 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.22403720 0.00269201 0.00260000 0.00000700 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.20743354 -0.00021033 -0.00015662 0.00000003 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.20040269 -0.00110436 -0.00107116 0.00000118 VJTIM 4 Mu4.0011 In4.003 In1.006 -0.19488389 0.00503547 0.00441938 0.00002225 VJTIM 4 Mu4.0012 In4.003 In1.006 -0.19284406 0.00031394 0.00029812 0.00000009 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.35650716 0.00030970 0.00027413 0.00000008 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.34409909 -0.00002614 -0.00015219 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.32742427 0.00018573 0.00020726 0.00000004 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.32035989 -0.00011546 -0.00015902 0.00000002 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.31477733 -0.00029156 -0.00019365 0.00000006 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.30930169 0.00011251 0.00007010 0.00000001 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.29429302 0.00032713 0.00017434 0.00000006 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.28182725 -0.00829655 -0.00903712 0.00007498 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.26522359 -0.00075554 -0.00071745 0.00000054 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.25819274 -0.00236266 -0.00132834 0.00000314 VJTIM 4 Mu4.0011 In4.003 In1.007 -0.25267394 0.00462987 0.00488081 0.00002260 VJTIM 4 Mu4.0012 In4.003 In1.007 -0.25063412 0.00261387 0.00220015 0.00000575 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.44382359 0.00005025 0.00000696 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.43141552 0.00018319 0.00023731 0.00000004 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.41474070 0.00001721 -0.00003738 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.40767632 0.00001375 0.00004242 0.00000000 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.40209375 -0.00002475 0.00001440 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.008 -0.39661812 -0.00000313 -0.00000110 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.008 -0.38160945 -0.00045383 -0.00055684 0.00000025 VJTIM 4 Mu4.0008 In4.003 In1.008 -0.36914368 -0.00003214 -0.00004043 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.35254002 0.00010815 0.00020117 0.00000002 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.34550917 0.00034028 0.00037004 0.00000013 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.33999037 -0.00118618 -0.00134654 0.00000160 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.33795055 -0.00014029 -0.00015838 0.00000002 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.47232637 0.00036031 0.00038127 0.00000014 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.45991830 -0.00033764 -0.00046169 0.00000016 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.44324348 0.00019579 0.00021884 0.00000004 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.43617910 -0.00026512 -0.00026340 0.00000007 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.43059653 -0.00015936 -0.00017756 0.00000003 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.42512090 0.00005956 0.00013130 0.00000001 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.41011223 0.00040036 0.00010357 0.00000004 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.39764646 -0.00795368 -0.00895850 0.00007125 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.38104279 0.00028823 0.00013499 0.00000004 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.37401195 0.00268429 0.00178959 0.00000480 VJTIM 4 Mu4.0011 In4.003 In1.009 -0.36849315 0.00316753 0.00341059 0.00001080 VJTIM 4 Mu4.0012 In4.003 In1.009 -0.36645332 -0.00161731 -0.00124668 0.00000202 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.52047080 0.00057435 0.00058606 0.00000034 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.50806273 -0.00109263 -0.00102553 0.00000112 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.49138791 0.00048904 0.00043694 0.00000021 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.48432353 -0.00045714 -0.00043038 0.00000020 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.47874096 -0.00002754 -0.00011876 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.47326533 0.00001520 0.00016873 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.45825666 0.00006595 0.00014536 0.00000001 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.44579089 0.00366446 0.00398923 0.00001462 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.42918723 0.00058169 0.00031566 0.00000018 VJTIM 4 Mu4.0010 In4.003 In1.010 -0.42215638 0.00413737 0.00217231 0.00000899 VJTIM 4 Mu4.0011 In4.003 In1.010 -0.41663758 -0.00056770 -0.00098429 0.00000056 VJTIM 4 Mu4.0012 In4.003 In1.010 -0.41459775 -0.00422495 -0.00313651 0.00001325 ATVX 1 Mu1.0250 Se1.035 2.03931084 0.06333958 -0.02981187 -0.00188827 ATVX 3 Mu3.0001 Se3.028 1.59769674 -0.06423052 0.03761957 -0.00241632 AIVX 1 Mu1.0001 In1.010 Se1.014 0.29032706 -0.00000283 0.00000451 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.009 0.29083725 0.00000120 -0.00000373 0.00000000 AIVX 2 Mu2.0001 In2.006 Se1.014 0.28124544 -0.00001905 0.00003643 0.00000000 AIVX 3 Mu3.0002 In3.004 Se1.024 0.75392029 0.03131829 -0.03221585 -0.00100895 AIVX 3 Mu3.0051 In3.004 Se1.024 1.01019739 -0.02969754 0.02523337 -0.00074937 AIVX 4 Mu4.0001 In2.006 Se3.011 0.27573142 0.00000589 -0.00000850 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.29537836 -0.00050529 0.00066420 -0.00000034 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.26229728 0.00004250 -0.00005178 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.29125597 0.00010315 -0.00014078 -0.00000001 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.29144220 -0.00005353 0.00007209 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.29467974 0.00000198 -0.00001992 0.00000000 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26691286 0.00034660 -0.00043482 -0.00000015 VJAIP 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29929532 0.00013644 -0.00015986 -0.00000002 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28197621 0.00023709 -0.00031651 -0.00000008 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23383178 0.00027130 -0.00032222 -0.00000009 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29632049 0.00048572 -0.00067740 -0.00000033 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26621424 -0.00129954 0.00163560 -0.00000213 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27835830 -0.00020769 0.00026621 -0.00000006 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29137817 0.00027438 -0.00037842 -0.00000010 VJAIP 2 Mu2.0001 Se2.009 In1.010 In1.010 0.29803552 -0.00030122 0.00040854 -0.00000012 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26742305 -0.00130545 0.00164486 -0.00000215 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23434197 -0.00169009 0.00199723 -0.00000338 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29683068 0.00011451 -0.00011467 -0.00000001 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28077383 -0.00082650 0.00106470 -0.00000088 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27153057 0.00011752 -0.00015980 -0.00000002 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27661200 0.00016022 -0.00022155 -0.00000004 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24353091 0.00007153 -0.00008576 -0.00000001 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28583329 -0.00094234 0.00121657 -0.00000115 VJAIP 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29618729 -0.00017200 0.00022230 -0.00000004 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.26922903 -0.00006624 0.00008114 -0.00000001 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.29362115 0.00003543 -0.00004478 0.00000000 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.29783039 0.00009746 -0.00012477 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27383050 0.00001512 -0.00002033 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29766833 0.00014444 -0.00017835 -0.00000003 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26458725 0.00001231 -0.00000976 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29696971 -0.00010661 0.00015884 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26966867 0.00010853 -0.00008683 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23658758 -0.00001730 0.00001593 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29873610 0.00004977 -0.00006529 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26897004 -0.00031264 0.00042914 -0.00000013 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28111410 0.00005981 -0.00008364 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29996200 0.00006790 -0.00008910 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28924396 -0.00011431 0.00014960 -0.00000002 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28975415 0.00014255 -0.00018825 -0.00000003 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27447779 -0.00003904 0.00005751 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28954113 0.00002611 -0.00003028 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24139670 0.00003107 -0.00004040 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28369908 -0.00002491 0.00002251 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29894309 -0.00045111 0.00061208 -0.00000028 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28467333 -0.00005610 0.00007296 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25159225 0.00003206 -0.00005552 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.29537836 -0.00009968 0.00012222 -0.00000001 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26691286 -0.00003911 0.00004545 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29929532 0.00010480 -0.00017386 -0.00000002 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28197621 -0.00023297 0.00030730 -0.00000007 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23383178 -0.00022414 0.00025634 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29632049 0.00011895 -0.00014816 -0.00000002 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26621424 -0.00064656 0.00080244 -0.00000052 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27835830 0.00029238 -0.00035422 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29137817 -0.00007650 0.00011432 -0.00000001 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26742305 -0.00064323 0.00080073 -0.00000052 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28077383 -0.00121568 0.00152738 -0.00000186 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27153057 0.00015590 -0.00020432 -0.00000003 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27661200 -0.00001092 -0.00001944 0.00000000 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24353091 0.00011488 -0.00013407 -0.00000002 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28583329 -0.00140956 0.00176410 -0.00000249 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29618729 -0.00044224 0.00057684 -0.00000026 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27383050 0.00005599 -0.00007319 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29766833 -0.00004237 0.00005937 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26458725 -0.00000082 -0.00000153 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29696971 0.00025593 -0.00036070 -0.00000009 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26966867 0.00021334 -0.00025818 -0.00000006 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23658758 -0.00002990 0.00003495 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29873610 -0.00000254 0.00000301 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26897004 0.00045396 -0.00061049 -0.00000028 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28111410 0.00002214 -0.00002351 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29996200 -0.00011437 0.00016314 -0.00000002 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28924396 0.00001758 -0.00002065 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28975415 -0.00023419 0.00032791 -0.00000008 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27447779 0.00001004 -0.00000863 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28954113 -0.00000850 0.00001572 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24139670 0.00000058 -0.00000056 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28369908 -0.00001661 0.00002291 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29894309 0.00010170 -0.00013413 -0.00000001 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28467333 0.00002393 -0.00003226 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9918 1.9914 1.9897 1.9891 1.9853 1.9845 1.9813 1.9760 1.9741 1 FE 1s 0.5827 -0.1032 -0.0434 -0.0605 0.0763 -0.0181 -0.1156 0.0023 -0.1095 0.0048 2 FE 1s 1.0291 -0.1958 -0.0818 -0.1104 0.1384 -0.0328 -0.2117 0.0045 -0.2234 0.0099 3 FE 1s 0.6663 -0.1303 -0.0582 -0.1013 0.1341 -0.0356 -0.2277 0.0033 -0.1569 0.0065 4 FE 1s 0.0718 0.1575 0.0604 0.0501 -0.0539 0.0054 0.0524 -0.0051 0.2224 -0.0094 5 FE 1s -0.0118 -0.0186 -0.0053 0.0054 -0.0098 0.0039 0.0124 0.0022 -0.0578 0.0027 6 FE 1s 0.0065 -0.0072 -0.0010 0.0101 -0.0166 0.0065 0.0432 -0.0002 0.0042 -0.0001 7 FE 2px 0.0000 -0.0315 0.0728 0.0839 0.0690 -0.0782 0.0153 -0.0201 -0.0003 0.0226 8 FE 2px -0.0003 -0.2075 0.4790 0.5565 0.4566 -0.5253 0.1019 -0.1366 -0.0017 0.1549 9 FE 2px -0.0003 -0.1107 0.2588 0.2753 0.2257 -0.3064 0.0564 -0.0542 -0.0013 0.0674 10 FE 2px -0.0001 -0.0221 0.0645 0.0161 0.0280 0.1113 -0.0120 0.0283 -0.0014 -0.0562 11 FE 2px 0.0004 -0.0175 0.0427 0.0884 0.0903 0.2718 -0.0295 -0.0454 0.0007 -0.0019 12 FE 2pz -0.0001 -0.0558 -0.0044 0.0722 -0.0940 -0.0038 -0.0811 0.0010 0.0404 -0.0026 13 FE 2pz -0.0004 -0.3658 -0.0280 0.4775 -0.6209 -0.0265 -0.5439 0.0066 0.2761 -0.0175 14 FE 2pz -0.0076 -0.1999 -0.0186 0.2408 -0.3108 -0.0201 -0.3259 0.0041 0.1260 -0.0082 15 FE 2pz 0.0191 -0.0881 -0.0219 0.0565 -0.0979 0.0382 0.2493 -0.0015 -0.0842 0.0041 16 FE 2pz 0.0263 -0.0045 0.0047 0.0449 -0.0693 0.0249 0.1612 -0.0020 0.0140 -0.0003 17 FE 3d0 0.0056 0.0064 0.0019 -0.0040 0.0049 -0.0007 0.0026 -0.0023 0.0420 -0.0036 18 FE 3d0 0.0063 0.0077 0.0029 0.0016 -0.0031 0.0020 0.0196 -0.0012 0.0293 -0.0020 19 FE 3d0 0.0048 0.0032 0.0032 0.0132 -0.0191 0.0042 0.0183 0.0011 -0.0037 0.0005 20 FE 3d1+ -0.0006 0.0084 -0.0295 0.0423 0.0315 0.0744 -0.0084 -0.0653 0.0067 0.1221 21 FE 3d1+ 0.0009 0.0030 -0.0163 0.0445 0.0381 0.0901 -0.0115 -0.0468 0.0016 0.0577 22 FE 3d1+ 0.0000 -0.0115 0.0282 0.0562 0.0582 0.1789 -0.0198 -0.0390 0.0012 0.0267 23 FE 3d2+ -0.0006 -0.0009 0.0073 -0.0279 -0.0243 -0.0498 0.0049 -0.0627 -0.0041 -0.0691 24 FE 3d2+ 0.0003 -0.0001 0.0022 -0.0282 -0.0246 -0.0547 0.0046 -0.0456 -0.0034 -0.0375 25 FE 3d2+ -0.0004 0.0098 -0.0224 -0.0659 -0.0655 -0.2009 0.0217 0.0363 -0.0030 -0.0497 26 FE 4f0 -0.0003 0.0005 0.0006 0.0010 -0.0001 0.0008 -0.0015 -0.0001 0.0003 0.0002 27 FE 4f1+ -0.0001 -0.0002 0.0025 -0.0001 0.0023 -0.0007 0.0005 0.0007 -0.0005 -0.0030 28 FE 4f2+ 0.0001 0.0002 -0.0015 0.0010 -0.0004 -0.0015 0.0008 0.0031 0.0002 0.0031 29 FE 4f3+ 0.0001 0.0007 0.0009 0.0010 0.0000 -0.0005 -0.0012 -0.0001 0.0010 0.0000 30 H1 1s 0.0003 0.0279 0.0734 -0.0356 -0.0735 -0.0058 -0.0141 -0.0176 -0.1204 0.2029 31 H1 1s 0.0007 -0.0144 0.0163 0.0335 0.0047 0.0999 0.0216 -0.0130 -0.0501 0.0875 32 H2 1s 0.0008 0.1010 -0.0166 0.1177 -0.0233 0.0082 -0.0222 0.0228 -0.2711 -0.1830 33 H2 1s 0.0009 -0.0100 -0.0190 0.0047 -0.0639 -0.0825 0.0767 0.0154 -0.1159 -0.0797 34 O1 1s -0.0316 -0.1299 -0.3598 0.1278 0.1671 -0.0202 0.0623 0.0252 0.0028 0.0417 35 O1 1s 0.0368 0.1418 0.4365 -0.1257 -0.1665 0.1040 -0.0777 -0.0667 0.0045 -0.0906 36 O1 2px -0.0158 -0.0081 -0.0202 -0.0105 -0.0694 -0.0141 -0.0032 -0.0314 -0.2472 0.4145 37 O1 2px -0.0160 -0.0018 -0.0413 -0.0164 -0.0533 -0.0564 -0.0171 -0.0218 -0.1941 0.3424 38 O1 2px 0.0002 0.0281 -0.0111 -0.0502 -0.0467 -0.1339 -0.0153 0.0045 -0.0089 0.0586 39 O23 1s -0.0648 -0.5072 0.1111 -0.3163 0.0160 0.0364 0.1039 -0.0267 -0.0022 -0.0420 40 O23 1s 0.0751 0.5939 -0.1497 0.3425 -0.0421 -0.1230 -0.1061 0.0666 0.0274 0.0890 41 O23 2px 0.0151 -0.0009 0.0512 -0.0293 0.0451 -0.0164 0.0087 0.6785 0.2893 0.2876 42 O23 2px 0.0154 0.0072 0.0276 -0.0221 0.0174 -0.0558 0.0319 0.5682 0.2296 0.2449 43 O23 2px -0.0010 -0.0032 -0.0475 -0.1040 -0.1066 -0.3137 0.0646 0.1499 0.0127 0.0369 44 O23 2py 0.0283 0.0466 -0.0475 -0.0852 0.0225 -0.0204 -0.0033 -0.4392 0.4737 0.2644 45 O23 2py 0.0281 0.0474 -0.0522 -0.0553 -0.0022 -0.0335 0.0344 -0.3621 0.3740 0.2162 46 O23 2py -0.0004 -0.0358 -0.0095 0.0006 -0.0024 0.0408 0.0457 -0.0804 0.0212 0.0443 47 N1 1s 0.0218 -0.0175 0.0180 0.0717 -0.0265 0.1198 0.1223 -0.0123 0.0022 0.0097 48 N1 2px -0.0466 0.0429 -0.0422 -0.1689 0.0604 -0.2926 -0.2943 0.0259 -0.0020 -0.0247 49 N1 2px -0.0387 0.0547 -0.0812 -0.1962 -0.0137 -0.4413 -0.2199 0.0444 0.0040 -0.0154 50 N1 2py -0.0808 0.0760 -0.0777 -0.2973 0.0989 -0.5249 -0.5071 0.0523 -0.0033 -0.0405 51 N1 2py -0.0670 0.0702 -0.0751 -0.2754 0.0493 -0.5245 -0.4065 0.0456 0.0059 -0.0513 52 N1 2pz -0.0649 0.0605 -0.0646 -0.2410 0.0758 -0.4291 -0.4047 0.0351 -0.0052 -0.0341 53 N1 2pz -0.0798 0.0796 -0.0685 -0.2817 0.1135 -0.4805 -0.5029 0.0572 0.0155 -0.0348 54 N2 1s 0.0108 0.0013 -0.0153 -0.0137 -0.0637 -0.0887 0.0772 0.0112 0.0001 -0.0093 55 N2 2px 0.0459 0.0062 -0.0776 -0.0713 -0.3070 -0.4517 0.3748 0.0530 -0.0033 -0.0451 56 N2 2px 0.0380 0.0170 -0.0982 -0.1148 -0.3107 -0.5519 0.3272 0.0577 -0.0097 -0.0495 57 N2 2pz -0.0319 -0.0060 0.0565 0.0535 0.2169 0.3256 -0.2607 -0.0316 0.0013 0.0326 58 N2 2pz -0.0393 0.0003 0.0624 0.0484 0.2514 0.3519 -0.3154 -0.0534 0.0112 0.0314 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.6772 1.2140 1.0179 0.0219 0.0212 0.0181 0.0154 0.0126 0.0121 0.0095 1 FE 1s -0.0001 -0.0028 0.0003 0.2054 0.0086 0.0049 0.0686 -0.0298 0.1685 -0.0381 2 FE 1s 0.0000 -0.0054 0.0007 0.5656 0.0251 0.0135 0.1872 -0.0961 0.5314 -0.1291 3 FE 1s -0.0005 -0.0071 0.0003 0.1260 0.0002 0.0028 0.0585 0.0185 -0.0681 0.0385 4 FE 1s -0.0002 0.0657 -0.0036 -1.5704 -0.0602 -0.0364 -0.6310 0.2991 -1.7162 0.4688 5 FE 1s 0.0001 -0.0119 0.0010 0.3567 0.0159 0.0082 0.1220 -0.1132 0.6296 -0.2294 6 FE 1s 0.0000 -0.0032 0.0000 -0.0024 -0.0001 -0.0003 0.0078 0.0103 -0.0593 0.0275 7 FE 2px 0.0018 -0.0001 -0.0022 0.0011 -0.0220 -0.0104 -0.0004 -0.0469 -0.0068 0.0378 8 FE 2px 0.0129 -0.0004 -0.0158 0.0084 -0.1782 -0.0871 -0.0036 -0.3999 -0.0580 0.3347 9 FE 2px 0.0027 0.0005 0.0127 -0.0017 0.0653 0.0177 0.0020 0.2261 0.0323 -0.2017 10 FE 2px -0.0191 -0.0004 -0.0094 -0.0163 0.2427 0.2054 0.0036 0.5929 0.0875 -0.4291 11 FE 2px 0.0108 -0.0024 -0.0739 0.0014 -0.0597 -0.0304 0.0008 -0.0718 -0.0142 -0.2148 12 FE 2pz 0.0000 0.0020 0.0000 -0.0270 -0.0010 -0.0005 -0.0179 -0.0077 0.0440 -0.0228 13 FE 2pz 0.0002 0.0145 -0.0003 -0.2222 -0.0083 -0.0042 -0.1502 -0.0651 0.3714 -0.1985 14 FE 2pz 0.0002 0.0045 -0.0003 0.0198 0.0022 0.0004 0.0648 0.0418 -0.2346 0.1273 15 FE 2pz -0.0002 -0.0334 0.0009 0.4352 0.0121 0.0064 0.2732 0.0691 -0.3921 0.2641 16 FE 2pz -0.0002 0.0146 -0.0006 0.0029 -0.0015 0.0014 -0.0367 -0.0222 0.1439 -0.0642 17 FE 3d0 -0.0070 1.2052 -0.0427 0.1989 0.0058 -0.0043 0.4410 0.0866 -0.5766 -0.1233 18 FE 3d0 -0.0018 0.3873 -0.0110 -0.1697 -0.0050 0.0075 -0.5565 -0.1182 0.8044 0.1981 19 FE 3d0 0.0003 0.0349 -0.0001 -0.0857 -0.0022 0.0045 -0.2207 -0.0561 0.2861 0.0139 20 FE 3d1+ -0.7316 0.0303 1.0162 -0.0060 0.2703 -0.1325 0.0064 -0.3674 -0.0689 -0.5609 21 FE 3d1+ -0.2369 0.0092 0.2766 0.0022 -0.3050 0.2531 -0.0126 0.6871 0.1292 1.0829 22 FE 3d1+ 0.0121 -0.0032 -0.0938 0.0088 -0.1471 -0.0751 0.0013 -0.0172 -0.0031 0.0129 23 FE 3d2+ -0.9827 -0.0312 -0.7628 -0.0111 0.3255 -0.0384 -0.0054 -0.5473 -0.0787 0.1623 24 FE 3d2+ -0.3161 -0.0101 -0.2077 0.0153 -0.4011 0.0275 0.0103 0.9148 0.1316 -0.2724 25 FE 3d2+ -0.0203 0.0042 0.1194 -0.0021 -0.0169 0.1103 -0.0011 0.3044 0.0492 0.0011 26 FE 4f0 0.0001 -0.0022 -0.0002 0.0126 -0.0001 0.0000 0.0159 0.0027 -0.0257 -0.0020 27 FE 4f1+ 0.0006 0.0000 0.0003 -0.0014 0.0085 -0.0011 -0.0006 -0.0063 0.0005 -0.0230 28 FE 4f2+ -0.0001 -0.0001 -0.0010 0.0006 0.0136 0.0003 0.0010 0.0026 -0.0022 0.0118 29 FE 4f3+ 0.0000 -0.0002 0.0000 0.0026 0.0021 0.0005 0.0001 0.0065 -0.0089 -0.0019 30 H1 1s 0.0126 0.0188 -0.0350 0.0428 0.0279 -0.3317 -0.2659 0.0410 -0.0116 -0.0852 31 H1 1s 0.0126 0.0034 -0.0601 0.1713 0.0082 -0.4049 -0.1808 0.0281 0.0014 -0.0860 32 H2 1s -0.0128 0.0405 0.0333 0.0674 -0.0207 0.3414 -0.5225 -0.0313 -0.0486 0.0141 33 H2 1s -0.0127 0.0126 0.0598 0.3144 0.0129 0.4188 -0.3522 -0.0278 -0.0133 0.0285 34 O1 1s 0.0058 0.0042 -0.0643 -0.2023 0.1077 -0.2002 -0.2802 0.3268 -0.1377 -0.5616 35 O1 1s -0.0039 -0.0262 0.0975 0.0307 -0.0808 0.1410 0.0976 0.0033 -0.0932 -0.0572 36 O1 2px 0.0181 0.0256 -0.0816 -0.4478 0.1118 0.6493 0.2860 -0.0392 0.1309 -0.2716 37 O1 2px 0.0181 0.0353 -0.0873 0.0118 -0.0327 -0.1568 -0.1221 -0.0249 -0.0765 0.0802 38 O1 2px 0.0016 0.0176 0.0020 -0.0932 -0.0196 -0.0307 -0.0847 -0.0543 -0.0636 0.1821 39 O23 1s -0.0062 0.0143 0.0634 -0.3998 -0.1233 0.1833 -0.5597 -0.2434 -0.4119 0.2800 40 O23 1s 0.0040 -0.0619 -0.0951 0.0700 0.0817 -0.1476 0.2024 0.0434 -0.1931 -0.0588 41 O23 2px -0.1094 -0.0286 -0.0441 0.4458 -0.8663 0.3905 -0.2766 -0.2524 -0.1940 -0.4963 42 O23 2px -0.1105 -0.0391 -0.0392 -0.0144 0.4954 -0.1124 0.1245 0.3386 0.1310 0.4993 43 O23 2px -0.0354 -0.0148 0.0919 0.0951 0.2198 -0.0005 0.0846 0.1966 0.0929 0.4502 44 O23 2py 0.0845 -0.0502 -0.0652 0.6999 0.6838 0.5692 -0.4720 0.1809 -0.2295 -0.0076 45 O23 2py 0.0850 -0.0685 -0.0742 0.0094 -0.3256 -0.1224 0.2102 -0.2631 0.0821 -0.2875 46 O23 2py 0.0224 -0.0327 -0.0491 0.1769 -0.1345 -0.0316 0.1482 -0.2121 0.0602 -0.1425 47 N1 1s 0.0036 -0.0010 -0.0192 0.0553 -0.0192 -0.0006 0.0197 -0.0654 0.1365 -0.0332 48 N1 2px -0.0210 -0.0001 0.0560 -0.1211 0.0144 0.0191 -0.0398 0.2009 -0.2480 0.0786 49 N1 2px -0.0063 0.0138 0.1140 -0.1041 0.0528 0.0124 -0.0475 -0.0673 -0.1117 0.3309 50 N1 2py -0.0043 0.0002 0.1008 -0.2113 0.0895 0.0038 -0.0698 0.1613 -0.4587 0.1220 51 N1 2py -0.0259 0.0226 0.1537 -0.1794 0.0170 0.0985 -0.0813 0.2322 -0.1421 0.2601 52 N1 2pz -0.0150 0.0177 0.0820 -0.1730 0.0341 0.0133 -0.1007 0.1789 -0.3116 0.1356 53 N1 2pz -0.0145 -0.0105 0.1291 -0.1959 0.0862 0.0613 0.0078 0.1448 -0.3197 0.2434 54 N2 1s -0.0037 0.0003 0.0193 0.0264 0.0219 0.0036 0.0104 0.0316 0.0784 -0.0367 55 N2 2px -0.0145 0.0053 0.1155 0.1160 0.0965 0.0259 0.0412 0.1127 0.2990 -0.0799 56 N2 2px -0.0257 -0.0034 0.1911 0.0954 0.0534 0.0963 0.0398 0.1098 0.1286 0.2338 57 N2 2pz 0.0151 0.0051 -0.0826 -0.0836 -0.0424 -0.0210 -0.0511 -0.1012 -0.1869 0.0636 58 N2 2pz 0.0148 -0.0118 -0.1288 -0.0886 -0.0956 -0.0718 0.0083 -0.0519 -0.1847 -0.1558 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0093 0.0069 0.0036 0.0035 0.0027 0.0026 0.0022 0.0021 0.0020 0.0020 1 FE 1s 0.0970 -0.0018 -0.0067 -0.2414 -0.0846 -0.3543 -0.0003 0.0340 -0.4849 -0.2768 2 FE 1s 0.3219 -0.0056 -0.0254 -0.9227 -0.3479 -1.4699 -0.0066 0.1486 -2.1078 -1.2264 3 FE 1s -0.0749 0.0001 0.0120 0.4905 0.2642 1.1625 0.0244 -0.1427 1.9584 1.2191 4 FE 1s -1.3375 0.0093 0.1023 3.1494 0.3516 1.3206 0.2638 -0.0377 -1.4576 -0.7418 5 FE 1s 0.6624 -0.0027 -0.0449 -1.3894 -0.1500 -0.5914 -0.1406 0.0310 0.5995 0.1722 6 FE 1s -0.0808 0.0011 0.0028 0.0834 0.0031 0.0024 -0.0015 0.0058 -0.0913 -0.0431 7 FE 2px 0.0145 0.0762 0.0235 -0.0008 0.1227 -0.0306 0.0097 0.0203 -0.0018 0.0092 8 FE 2px 0.1296 0.7012 0.2374 -0.0082 1.3453 -0.3358 0.1272 0.2472 -0.0263 0.1146 9 FE 2px -0.0852 -0.5756 -0.2467 0.0103 -1.6611 0.4125 -0.1713 -0.3192 0.0305 -0.1361 10 FE 2px -0.1570 -0.8226 0.5358 -0.0234 0.5260 -0.1692 0.5212 -0.1163 0.1604 -0.3629 11 FE 2px -0.0686 0.0827 -0.3583 0.0133 0.0737 -0.0098 -0.0072 0.0742 -0.0069 0.0314 12 FE 2pz 0.0693 -0.0007 0.0005 -0.0214 0.0307 0.1230 0.0092 -0.0015 -0.0664 -0.0293 13 FE 2pz 0.6076 -0.0057 0.0061 -0.2241 0.3362 1.3475 0.1109 -0.0198 -0.7925 -0.3620 14 FE 2pz -0.3992 0.0010 -0.0077 0.2637 -0.4201 -1.6796 -0.1548 0.0269 1.0894 0.4719 15 FE 2pz -0.7869 0.0122 0.0217 0.5710 0.0544 0.1655 0.0928 0.0327 -1.3803 -0.4902 16 FE 2pz 0.1856 -0.0026 -0.0104 -0.3106 0.0518 0.2851 0.0679 -0.0513 0.3860 0.2473 17 FE 3d0 0.4172 -0.0160 0.0036 0.0324 0.0288 0.1134 -0.0002 -0.0045 0.0389 0.0125 18 FE 3d0 -0.6666 0.0251 -0.0058 -0.0495 -0.0521 -0.2003 0.0212 0.0053 -0.1427 -0.0408 19 FE 3d0 -0.0421 0.0089 -0.0032 -0.1895 0.0495 0.0954 -0.1989 0.0449 0.4689 -0.0297 20 FE 3d1+ -0.1783 0.2785 0.0166 0.0055 -0.1012 0.0218 0.0338 -0.0496 0.0167 -0.0475 21 FE 3d1+ 0.3413 -0.7171 0.2722 -0.0208 0.3965 -0.0766 -0.1932 0.2345 -0.0897 0.2540 22 FE 3d1+ 0.0087 0.1428 -0.1089 0.0081 -0.3017 0.0883 -0.2090 0.0415 -0.0831 0.1164 23 FE 3d2+ 0.0349 -0.5130 -0.0618 -0.0001 0.1511 -0.0369 0.0221 0.0113 0.0047 -0.0022 24 FE 3d2+ -0.0523 1.2116 -0.0234 0.0072 -0.4885 0.1151 -0.0154 -0.0915 0.0096 -0.0535 25 FE 3d2+ -0.0029 -0.2543 0.0138 -0.0068 0.3356 -0.0950 0.1356 -0.0181 0.0441 -0.0927 26 FE 4f0 0.0110 -0.0016 0.0022 -0.0197 0.0013 -0.1250 -0.3304 0.1194 -0.1514 -0.1417 27 FE 4f1+ -0.0028 -0.0063 0.0179 -0.0023 -0.0810 0.0795 -0.1966 1.2325 -0.1463 0.3977 28 FE 4f2+ -0.0014 0.0142 -0.0269 0.0065 -0.1922 0.0060 1.0309 0.5327 0.3227 -0.5614 29 FE 4f3+ -0.0052 -0.0086 -0.0091 0.0092 -0.1062 -0.0502 0.7759 -0.2497 -0.5079 0.9822 30 H1 1s 0.0413 -0.0907 0.0475 0.0860 -0.1733 0.1352 -0.1638 0.1063 0.0681 0.2082 31 H1 1s 0.0284 -0.0581 -0.0245 -0.0400 -0.1884 0.0109 -0.1925 0.1845 -0.1655 0.1399 32 H2 1s 0.1532 0.0890 -0.0408 0.1655 0.2168 0.0815 0.1379 -0.1247 0.3294 -0.0195 33 H2 1s 0.1299 0.0572 0.0210 -0.0991 0.1542 -0.1698 0.1638 -0.1605 -0.0944 -0.2109 34 O1 1s 0.1339 -0.1736 0.3340 -0.1198 0.5415 -0.5821 -0.0241 0.0932 -0.1952 0.1027 35 O1 1s 0.1159 -0.1422 0.2917 -0.1567 0.5551 -0.5512 -0.1252 0.1066 -0.3640 0.2449 36 O1 2px -0.0658 0.0495 0.0742 -0.0292 -0.0090 -0.0822 -0.0962 0.0850 -0.0424 0.1234 37 O1 2px -0.0556 0.2176 -0.1785 0.0594 0.0299 0.0713 0.3443 -0.3084 0.1819 -0.4701 38 O1 2px -0.0195 0.1329 0.1098 0.1276 -0.0502 0.2799 0.0529 -0.1634 0.1428 0.0199 39 O23 1s 0.7277 0.1474 -0.3514 -0.1898 -0.8774 -0.7097 0.0811 -0.0709 -0.3032 -0.1363 40 O23 1s 0.2510 0.1188 -0.3117 -0.2627 -0.8862 -0.6674 0.3119 -0.1190 -0.4958 -0.1893 41 O23 2px -0.1878 -0.3554 0.0327 0.0260 0.1558 0.0616 -0.0133 0.0446 -0.0155 0.0143 42 O23 2px 0.2628 0.6832 -0.0933 -0.0510 -0.3319 -0.0502 0.0919 -0.1458 0.0274 -0.0335 43 O23 2px 0.2391 0.2442 0.2213 -0.1464 -0.0969 -0.2602 -0.1249 -0.0931 -0.1444 -0.0690 44 O23 2py -0.0261 0.2655 0.0727 0.0501 -0.0155 0.1794 -0.1115 0.0743 -0.0479 0.0577 45 O23 2py 0.0472 -0.1561 -0.1623 -0.0991 0.1007 -0.2682 0.4325 -0.3079 0.1255 -0.1986 46 O23 2py 0.0963 0.0120 -0.0166 -0.2301 -0.2129 -0.4323 0.0011 -0.0429 -0.1814 -0.2221 47 N1 1s 0.1423 0.0252 0.2080 0.2464 -0.0562 -0.0557 0.0017 -0.0074 -0.0100 -0.0231 48 N1 2px -0.2188 -0.0696 -0.3429 -0.3714 0.1420 0.0660 0.0074 0.0324 -0.0166 0.0043 49 N1 2px -0.0640 -0.1193 0.6370 0.8204 -0.1430 0.0063 -0.0316 0.0399 -0.3279 -0.1811 50 N1 2py -0.3866 -0.1701 -0.5722 -0.6428 0.2050 0.1273 -0.0133 0.0353 -0.0329 0.0216 51 N1 2py -0.2170 -0.4842 1.0114 1.4164 0.0162 -0.0613 0.0556 -0.0385 -0.5354 -0.4313 52 N1 2pz -0.3971 -0.1191 -0.4645 -0.5570 0.1622 0.1224 -0.0154 0.0467 -0.0925 0.0030 53 N1 2pz -0.1121 -0.3466 0.8471 1.2619 -0.0602 -0.2453 0.1376 0.0226 -0.7025 -0.3251 54 N2 1s 0.0646 -0.0318 -0.1968 0.1319 0.0350 -0.0397 -0.0098 0.0126 -0.0134 0.0022 55 N2 2px 0.2183 -0.2049 -0.6326 0.3960 0.1839 -0.1347 -0.0226 0.0526 -0.0077 0.0451 56 N2 2px 0.2288 -0.4778 1.1157 -0.8765 -0.0804 0.0319 0.0767 -0.0823 0.3576 0.1443 57 N2 2pz -0.1991 0.1386 0.4389 -0.2961 -0.1090 0.0978 0.0288 -0.0484 -0.0196 -0.0535 58 N2 2pz -0.1308 0.3344 -0.7886 0.6703 -0.0144 -0.1107 -0.0344 0.0034 -0.3883 -0.1013 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1652 0.0088 0.4027 -0.0084 -0.0031 -0.0210 -0.2814 -0.1030 0.0031 -0.0079 2 FE 1s -0.7511 0.0405 1.8890 -0.0359 -0.0182 -0.1156 -1.5650 -0.5382 0.0205 -0.0424 3 FE 1s 0.8200 -0.0413 -1.9871 0.0329 0.0283 0.1665 2.2307 0.4572 -0.0378 0.0544 4 FE 1s -0.8760 -0.0234 0.6308 0.0376 -0.1171 -0.4810 -7.1324 -2.8608 0.1388 -0.2273 5 FE 1s 0.0759 0.0062 -0.2832 -0.0209 0.0365 0.1157 2.1034 2.1255 -0.0385 0.0904 6 FE 1s 0.0192 0.0020 0.0232 -0.0011 0.0019 0.0141 0.1513 -0.0512 -0.0018 0.0009 7 FE 2px -0.0020 0.0473 -0.0008 0.0057 -0.0004 0.0002 -0.0003 -0.0002 -0.0061 -0.0027 8 FE 2px -0.0260 0.6499 -0.0104 0.1596 -0.0885 0.0349 -0.0025 -0.0020 -0.1481 -0.2143 9 FE 2px 0.0321 -0.9408 0.0167 -0.2761 0.2040 -0.0029 -0.0022 0.0018 0.3045 0.4344 10 FE 2px 0.1041 0.5828 -0.0159 2.0830 -1.4514 -0.9201 0.1035 -0.0005 -0.0938 -1.1564 11 FE 2px -0.0078 0.1041 -0.0040 -0.1826 -0.1168 -0.0209 0.0132 0.0074 0.0312 -1.2561 12 FE 2pz 0.0044 -0.0010 -0.0154 -0.0004 -0.0003 -0.0003 -0.0024 -0.0056 0.0002 0.0001 13 FE 2pz 0.0483 -0.0053 -0.2128 -0.0079 -0.0013 0.0076 0.0867 0.1006 0.0015 -0.0021 14 FE 2pz -0.0808 0.0080 0.3419 0.0101 0.0007 -0.0189 -0.2059 -0.0699 0.0005 0.0042 15 FE 2pz 0.3138 -0.0027 0.0701 -0.0208 0.0361 0.1715 2.1834 -0.6925 -0.0562 0.0406 16 FE 2pz -0.0684 -0.0048 0.0855 0.0230 -0.0202 -0.1229 -1.7762 -0.5626 0.0094 -0.0309 17 FE 3d0 0.0106 0.0032 0.1634 -0.0023 0.0010 0.0110 0.1421 -0.1073 -0.0008 0.0016 18 FE 3d0 -0.0542 -0.0111 -0.5137 0.0068 -0.0055 -0.0377 -0.4859 0.3488 0.0029 -0.0084 19 FE 3d0 0.0543 0.0275 0.5953 -0.0328 0.0145 0.0708 1.0815 0.4669 0.0346 0.0385 20 FE 3d1+ 0.0141 0.0260 -0.0019 0.3142 -0.0436 -0.0212 0.0033 -0.0014 0.0727 0.1181 21 FE 3d1+ -0.0734 0.0694 -0.0003 -1.4907 0.3585 0.2817 -0.0325 0.0062 -0.5232 -0.5052 22 FE 3d1+ -0.0459 0.5216 -0.0010 0.8273 0.8584 1.1060 -0.1028 -0.0124 1.2021 1.7337 23 FE 3d2+ 0.0012 -0.0900 0.0021 -0.0811 -0.0184 0.1693 -0.0152 0.0017 -0.0415 0.1299 24 FE 3d2+ 0.0143 0.2102 -0.0062 0.5276 -0.0373 -0.7844 0.0716 -0.0049 0.2629 -0.5343 25 FE 3d2+ 0.0285 -0.7077 0.0198 -0.2721 -0.9132 2.0004 -0.1752 -0.0041 -0.5072 1.5618 26 FE 4f0 1.3274 0.0248 -0.0206 -0.0082 -0.0040 -0.0132 -0.1804 0.0765 0.0004 -0.0014 27 FE 4f1+ -0.1172 -0.3871 0.0105 0.2390 -0.1230 -0.1229 0.0122 -0.0024 0.0240 0.0087 28 FE 4f2+ 0.1804 0.2415 -0.0092 -0.2629 0.1868 0.0295 -0.0049 -0.0030 0.0187 0.0603 29 FE 4f3+ 0.2356 -0.0348 0.0657 0.0191 -0.0026 -0.0048 -0.0493 0.1169 0.0029 0.0021 30 H1 1s 0.0101 0.6994 0.5935 -0.4287 -0.5065 -0.0827 0.1615 0.1212 -0.0529 0.1551 31 H1 1s 0.0447 0.4147 -0.0298 0.0855 1.3178 0.6794 0.3670 -0.5342 -1.0489 -0.7982 32 H2 1s 0.1730 -0.6591 1.2284 0.4378 0.5117 0.1146 0.3062 0.2640 0.0455 -0.1710 33 H2 1s 0.2533 -0.4187 -0.0195 -0.0969 -1.2679 -0.5848 0.9022 -1.1264 0.9280 0.9277 34 O1 1s 0.0022 -0.2748 -0.3519 -0.8568 0.3934 0.2219 0.3737 -0.2166 0.6753 0.3819 35 O1 1s 0.0617 -0.4146 -0.5680 -1.4277 0.8216 0.3550 0.7159 -0.4525 1.6114 1.0331 36 O1 2px 0.0069 0.2747 0.1260 -0.1921 0.3153 0.1961 0.0851 -0.2386 -0.2711 -0.0717 37 O1 2px -0.0836 -0.8922 -0.4465 0.9936 -0.9390 -0.8067 -0.5951 0.8019 0.8940 0.1506 38 O1 2px -0.0342 -0.2192 0.0259 0.3132 0.2842 -0.5305 -0.9591 -0.6549 0.4844 0.6256 39 O23 1s 0.0751 0.2524 -0.7368 0.8505 -0.3893 -0.1109 0.8137 -0.4229 -0.6526 -0.4145 40 O23 1s 0.2861 0.3748 -1.1951 1.4265 -0.8149 -0.1393 1.5456 -0.8753 -1.5759 -1.1054 41 O23 2px -0.0506 0.1748 -0.1398 -0.0641 0.2942 -0.2949 -0.0880 0.2373 -0.2860 0.2065 42 O23 2px 0.2438 -0.5201 0.4833 0.3331 -0.6572 0.7790 0.6292 -0.8036 0.8660 -0.3914 43 O23 2px 0.0511 -0.5877 -0.0023 -0.2250 0.6507 0.6264 0.9071 0.6219 -0.0142 3.4340 44 O23 2py -0.0984 0.2122 -0.2376 -0.1888 0.1809 0.3631 -0.2115 0.4184 -0.1136 -0.2193 45 O23 2py 0.4681 -0.7105 0.8271 0.9686 -0.6479 -1.1833 1.2736 -1.4075 0.3904 0.4724 46 O23 2py 0.1206 0.1032 -0.0455 0.4581 0.0154 -0.7586 1.8023 1.1180 0.4780 -1.1303 47 N1 1s -0.0139 -0.0573 -0.0278 -0.0298 0.0052 0.0234 0.0218 0.0561 -0.0096 0.0030 48 N1 2px -0.0103 0.1340 0.0780 0.1353 -0.2919 0.2543 -0.2179 0.1872 -0.7192 0.5696 49 N1 2px -0.0635 -0.0198 0.0908 -0.3804 -0.0528 -0.4757 -0.0469 -0.0203 -0.9120 -0.1597 50 N1 2py -0.0194 0.1457 0.1344 0.0234 0.2777 -0.5111 -0.3146 0.2997 0.3135 -0.2747 51 N1 2py -0.0750 -0.1476 0.1645 0.2416 -0.2766 0.3431 -0.1874 -0.0667 0.0591 0.2067 52 N1 2pz 0.0016 0.1633 0.0557 0.0299 0.1102 0.3517 0.4792 -0.3514 0.3594 -0.0607 53 N1 2pz -0.0983 -0.0680 -0.3175 -0.0321 -0.1944 0.0562 0.0477 -0.4331 -0.1617 -0.1961 54 N2 1s -0.0109 0.0536 -0.0149 0.0277 -0.0039 -0.0259 0.0133 0.0262 0.0085 0.0027 55 N2 2px -0.0069 0.1843 -0.0822 0.0859 0.0959 -0.2657 0.2198 -0.1818 -0.0827 0.0387 56 N2 2px 0.0746 -0.1359 -0.0924 0.0444 -0.2674 0.0827 0.0786 0.0348 -0.4221 0.0940 57 N2 2pz 0.0191 -0.1586 0.0302 -0.0330 -0.1068 -0.2900 0.2710 -0.1798 -0.3573 0.0536 58 N2 2pz -0.0677 0.0402 -0.1600 0.0314 0.1847 -0.0481 0.0207 -0.2263 0.1549 0.1606 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.1238 -0.0031 -0.0263 0.1902 -0.0887 0.0167 -0.0004 -0.0002 0.0276 -0.0001 2 FE 1s 0.7485 -0.0188 -0.1695 1.2353 -0.6595 -0.1080 0.0113 -0.0045 -0.0625 -0.0024 3 FE 1s -1.1689 0.0280 0.2871 -2.1472 1.0948 0.1194 -0.0170 0.0083 0.0920 0.0046 4 FE 1s 5.8663 -0.1034 -0.3207 2.5410 0.2704 0.7057 0.0107 -0.0136 1.0505 0.0076 5 FE 1s -2.1801 0.0418 -0.0273 0.3660 0.0397 2.0110 -0.0647 0.0016 1.9166 -0.0138 6 FE 1s -0.0212 -0.0008 0.0008 -0.0233 -0.1177 -0.9137 0.0315 0.0005 -0.6175 0.0021 7 FE 2px -0.0001 -0.0073 -0.0168 -0.0016 0.0004 0.0009 -0.0197 -0.0724 0.0035 -0.0567 8 FE 2px -0.0036 0.0390 0.1652 0.0190 -0.0025 0.0035 0.0184 0.0157 0.0019 -0.0089 9 FE 2px 0.0078 -0.0134 -0.3615 -0.0425 0.0085 -0.0059 -0.0541 -0.1025 0.0001 -0.0578 10 FE 2px -0.0471 -0.5193 0.5907 0.0689 -0.0226 0.0291 0.5745 0.2856 -0.0124 -0.4348 11 FE 2px -0.0371 -0.2676 -0.5018 -0.0523 -0.0053 -0.0261 -0.7998 0.4202 0.0174 0.3461 12 FE 2pz 0.0016 -0.0002 -0.0012 0.0058 0.0031 0.1318 -0.0059 -0.0008 0.1323 -0.0012 13 FE 2pz 0.0956 -0.0011 0.0257 -0.2077 0.0612 -0.1012 0.0020 -0.0005 0.0064 -0.0003 14 FE 2pz -0.1405 0.0006 -0.0783 0.6246 -0.2266 0.3524 -0.0101 -0.0008 0.1353 -0.0009 15 FE 2pz -1.3663 0.0230 0.3564 -2.9658 0.3360 -2.0224 0.0636 0.0086 -1.2494 0.0023 16 FE 2pz 0.5223 -0.0099 0.0801 -0.6075 1.0959 2.4825 -0.1198 -0.0023 0.9568 -0.0140 17 FE 3d0 -0.0328 0.0004 -0.0073 0.0389 -0.1343 0.0212 0.0000 0.0000 0.0205 0.0000 18 FE 3d0 0.1698 -0.0021 0.0380 -0.1980 0.7220 -0.1264 0.0004 0.0021 -0.0742 0.0022 19 FE 3d0 -0.1624 0.0083 -0.3061 1.7368 -4.9413 1.2108 -0.0260 -0.0311 -0.0435 -0.0490 20 FE 3d1+ 0.0012 -0.0327 0.0136 0.0017 -0.0014 -0.0013 -0.0341 0.0260 0.0007 -0.0043 21 FE 3d1+ 0.0012 0.1929 0.0035 0.0006 0.0045 0.0071 0.1701 -0.1708 -0.0033 0.0615 22 FE 3d1+ 0.0308 1.5617 0.0917 0.0155 0.0116 0.0092 0.2134 0.6646 -0.0051 -0.1270 23 FE 3d2+ 0.0041 0.0735 0.0855 0.0098 -0.0001 -0.0001 0.0045 -0.0403 -0.0002 -0.0004 24 FE 3d2+ -0.0202 -0.4470 -0.4992 -0.0592 0.0046 -0.0013 -0.0442 0.2064 0.0014 -0.0521 25 FE 3d2+ 0.0496 2.0058 3.1391 0.3822 -0.0642 0.0286 0.5083 0.0745 -0.0150 1.2928 26 FE 4f0 0.0356 -0.0016 -0.0155 0.1372 0.0121 0.0264 -0.0015 -0.0014 0.0091 0.0004 27 FE 4f1+ -0.0002 -0.0259 0.0238 0.0005 -0.0004 0.0011 0.0318 0.0115 -0.0005 -0.0010 28 FE 4f2+ 0.0030 0.0489 -0.0304 -0.0028 0.0002 0.0022 0.0228 0.0121 0.0001 -0.0137 29 FE 4f3+ -0.0219 0.0004 -0.0192 0.1491 -0.0604 0.0137 -0.0004 -0.0006 -0.0044 -0.0012 30 H1 1s 0.1236 0.0851 0.3812 -0.2054 0.3368 0.0167 0.3119 -0.2832 0.1439 -0.3555 31 H1 1s -1.5257 0.0670 -0.0909 -0.2517 -0.0761 -0.6972 -1.3017 1.2082 -0.8096 2.0609 32 H2 1s 0.2481 -0.0813 -0.2650 -0.5206 0.6788 -0.0076 -0.3042 0.2872 0.2990 0.3592 33 H2 1s -3.0875 -0.0361 0.1586 -0.5185 -0.0848 -1.2424 1.3184 -1.1968 -1.6652 -2.0530 34 O1 1s 0.4234 0.2641 -0.6338 -0.9192 -0.0665 0.0889 0.0135 -0.0281 -0.0140 -0.2503 35 O1 1s 0.8718 0.5852 -1.4769 -2.1045 0.1317 0.2065 0.2181 -0.2231 0.0724 -1.0042 36 O1 2px -0.2398 0.1006 0.1343 -0.2135 0.1139 -0.0496 0.0352 -0.0118 -0.0125 0.0192 37 O1 2px 0.9478 -0.4898 -0.5347 1.2508 -0.7096 0.3472 -0.0594 0.0007 0.1501 -0.2400 38 O1 2px 1.0806 -0.1304 -0.3354 0.1510 -0.3057 1.0418 1.6006 -1.2849 0.8031 -2.4801 39 O23 1s 0.8393 -0.2612 0.9204 -1.5660 -0.2131 0.1869 -0.0255 0.0271 -0.0313 0.2456 40 O23 1s 1.7267 -0.5796 2.1520 -3.5717 0.0711 0.4111 -0.2420 0.2224 0.1430 0.9944 41 O23 2px 0.2590 -0.2788 0.1825 0.2511 -0.1217 0.0506 -0.0330 -0.0065 0.0124 0.0326 42 O23 2px -1.0024 0.8879 -0.3930 -1.3627 0.7327 -0.3427 0.2225 0.0702 -0.1518 -0.1830 43 O23 2px -0.9759 0.6390 2.2360 0.0466 0.3193 -0.9418 1.1018 -1.0316 -0.8430 -0.8228 44 O23 2py 0.4225 0.2704 -0.0488 0.3962 -0.2011 0.0937 0.0564 -0.0133 0.0203 0.0006 45 O23 2py -1.6804 -1.0428 0.1849 -2.2723 1.2409 -0.6217 -0.1766 -0.0186 -0.2549 -0.1538 46 O23 2py -1.9092 -0.4678 -1.5606 -0.5506 0.6327 -1.6461 1.2883 -0.8634 -1.4412 -2.3643 47 N1 1s -0.0990 -0.0009 -0.0773 0.0329 0.0727 1.1304 0.3297 -0.8844 -0.9949 0.7346 48 N1 2px -0.1066 -0.0960 -0.9255 -0.3838 -0.1372 0.1000 0.5694 0.4778 -0.0067 0.1642 49 N1 2px 0.0492 -0.9919 -1.2365 -0.0569 -0.7006 -0.1236 -0.8702 -0.8815 -0.1474 -0.4081 50 N1 2py -0.2416 0.4801 0.3017 -0.4454 -0.2760 0.0908 -0.6301 -0.5467 0.0153 0.0039 51 N1 2py 0.0646 1.2222 1.0897 0.2972 -1.2672 -0.0769 1.1986 0.6998 -0.3096 0.2224 52 N1 2pz 0.2362 -0.5262 0.0932 0.5979 0.5474 0.2559 0.4550 0.1332 -0.5139 0.1042 53 N1 2pz 0.4269 -0.7510 0.2574 0.2481 1.5745 -1.3512 -0.4929 -0.4029 0.5516 -0.1559 54 N2 1s -0.0480 0.0033 0.0703 0.0291 0.0294 0.5413 -0.4298 0.8751 -0.4915 -0.7253 55 N2 2px 0.1439 0.3619 -0.2888 0.2435 0.1596 -0.0850 -0.2542 -0.2373 0.0043 0.0732 56 N2 2px -0.0212 0.5655 0.4093 -0.0427 0.7142 0.1056 0.5858 0.1818 0.1489 0.0248 57 N2 2pz 0.1426 0.5214 -0.1810 0.2735 0.2721 0.0909 -0.4919 -0.1423 -0.2439 -0.1223 58 N2 2pz 0.2267 0.7375 -0.2388 0.0868 0.7988 -0.6333 0.5991 0.4335 0.2577 0.2225 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0424 0.0020 0.0781 -0.0018 -0.0078 -0.0024 2.4258 -0.1242 2 FE 1s 0.1313 -0.0001 -0.0238 -0.0101 -0.0599 -0.0003 2.4876 -0.1446 3 FE 1s -0.3308 0.0021 0.1366 0.0166 0.0997 -0.0026 -1.5564 0.1201 4 FE 1s 2.2700 -0.0357 -1.8533 -0.0300 -0.1657 -0.0004 1.3357 -0.3105 5 FE 1s -1.0340 -0.0076 -0.7603 -0.0772 -0.4855 0.0118 -0.5466 -1.8815 6 FE 1s 0.2377 0.0027 0.2645 0.0276 0.1710 -0.0050 0.1356 1.9257 7 FE 2px 0.0003 -0.1137 0.0005 1.7097 -0.2415 0.3359 0.0007 -0.0002 8 FE 2px -0.0002 -0.0254 -0.0007 1.1644 -0.1642 0.2424 0.0005 -0.0002 9 FE 2px 0.0015 -0.0978 0.0027 -0.6738 0.0946 -0.1593 -0.0002 0.0000 10 FE 2px 0.0008 0.5885 -0.0093 0.0013 0.0179 1.4355 0.0019 0.0013 11 FE 2px -0.0031 0.2485 -0.0021 0.7874 -0.1567 -3.7400 -0.0051 -0.0019 12 FE 2pz -0.0251 -0.0028 -0.0356 0.2490 1.7398 -0.0198 -0.0145 0.0027 13 FE 2pz -0.0331 -0.0018 -0.0071 0.1738 1.2114 -0.0143 -0.0305 0.0000 14 FE 2pz 0.0771 0.0008 -0.0255 -0.1084 -0.7480 0.0101 0.0700 0.0033 15 FE 2pz -0.7061 0.0071 0.4787 0.0950 0.6060 -0.0137 -0.3138 -0.1701 16 FE 2pz -2.2873 0.0301 1.1503 -0.0546 -0.3476 0.0129 -0.1768 0.2305 17 FE 3d0 0.0045 -0.0002 -0.0084 0.0000 0.0012 0.0002 -0.0005 0.0012 18 FE 3d0 0.0244 0.0020 0.1210 0.0061 0.0360 -0.0017 -0.0250 0.0137 19 FE 3d0 -1.5569 -0.0255 -2.2948 -0.0567 -0.3432 0.0105 0.2567 -0.3555 20 FE 3d1+ 0.0002 0.0036 -0.0002 -0.0039 0.0004 -0.0083 0.0000 0.0000 21 FE 3d1+ -0.0016 -0.0439 0.0013 0.0476 -0.0063 0.0242 0.0002 0.0000 22 FE 3d1+ 0.0033 -0.1376 0.0007 -0.1170 0.0218 0.4282 0.0004 -0.0003 23 FE 3d2+ -0.0001 0.0016 0.0002 0.0004 0.0000 0.0004 0.0000 -0.0001 24 FE 3d2+ 0.0007 -0.0287 -0.0006 -0.0251 0.0033 0.0066 0.0002 0.0006 25 FE 3d2+ -0.0179 1.0602 -0.0186 0.4353 -0.0697 -0.9633 -0.0021 -0.0006 26 FE 4f0 0.0001 -0.0004 0.0002 -0.0015 -0.0056 0.0006 0.0085 0.0028 27 FE 4f1+ -0.0006 -0.0052 -0.0002 -0.0020 -0.0006 0.0030 0.0000 0.0001 28 FE 4f2+ 0.0008 -0.0040 0.0005 0.0034 0.0001 -0.0074 0.0000 0.0000 29 FE 4f3+ -0.0133 0.0007 0.0010 0.0009 -0.0041 -0.0004 0.0066 0.0027 30 H1 1s 0.1461 0.1310 -0.1906 0.0162 -0.0164 0.0305 -0.0043 -0.0024 31 H1 1s -0.6996 -0.6181 1.3440 0.3069 0.1038 -0.8261 -0.1394 0.0892 32 H2 1s 0.2805 -0.1428 -0.3872 -0.0223 -0.0271 -0.0334 -0.0090 -0.0043 33 H2 1s -1.3210 0.6887 2.7199 -0.2310 0.3602 0.8274 -0.2742 0.1771 34 O1 1s -0.1627 -0.1979 -0.1498 -0.0706 0.0136 0.1284 -0.0485 0.0309 35 O1 1s -0.2894 -0.5252 -0.5335 -0.2903 0.0866 0.4724 -0.1383 0.0654 36 O1 2px -0.0191 -0.0082 0.0153 0.0330 -0.0082 -0.0046 -0.0157 -0.0048 37 O1 2px 0.1660 0.1173 -0.2368 -0.1348 -0.0480 0.1023 0.1559 0.0151 38 O1 2px 0.3479 0.3011 -1.4949 -0.7437 -0.0894 2.7172 0.1807 -0.3088 39 O23 1s -0.3412 0.1921 -0.3112 0.0731 -0.0064 -0.1313 -0.0980 0.0622 40 O23 1s -0.6298 0.5014 -1.1084 0.3101 0.0332 -0.4826 -0.2797 0.1320 41 O23 2px 0.0184 0.0158 -0.0157 0.0089 0.0028 0.0429 0.0158 0.0048 42 O23 2px -0.1603 -0.0408 0.2383 -0.0039 0.0659 -0.2569 -0.1561 -0.0150 43 O23 2px -0.3030 0.9664 1.5062 -0.5915 0.3482 2.8765 -0.1727 0.3094 44 O23 2py 0.0324 -0.0188 -0.0258 0.0336 0.0009 -0.0293 0.0272 0.0081 45 O23 2py -0.2784 0.1688 0.4062 -0.1127 0.1374 0.2573 -0.2698 -0.0252 46 O23 2py -0.5222 -0.1267 2.6380 -0.3916 0.4669 1.4692 -0.3023 0.5357 47 N1 1s 0.6841 0.0726 -0.0529 0.0085 -0.0391 -0.1509 0.0222 0.1608 48 N1 2px 0.2478 0.9011 0.1070 0.1218 -0.0044 -0.1747 0.0055 0.0460 49 N1 2px -0.5618 -2.2445 -0.4651 -0.5328 0.0821 1.1727 0.0665 -0.2851 50 N1 2py 0.4303 -0.1115 0.2112 -0.0307 0.0274 0.0561 0.0099 0.0782 51 N1 2py -0.9842 0.4773 -0.8722 0.1595 -0.0257 -0.0276 0.1118 -0.4925 52 N1 2pz -0.7023 -0.4313 -0.3445 0.0205 0.0033 -0.1225 0.0075 0.0399 53 N1 2pz 2.6173 0.9081 1.3140 -0.0662 0.1940 0.6922 0.0474 -0.1864 54 N2 1s 0.3540 -0.0757 -0.0238 -0.0159 -0.0148 0.1526 0.0112 0.0799 55 N2 2px -0.2438 0.3524 -0.1269 0.0285 -0.0179 -0.0394 -0.0060 -0.0457 56 N2 2px 0.5549 -0.6953 0.5102 -0.1257 0.0278 0.5628 -0.0635 0.2854 57 N2 2pz -0.3425 0.4295 -0.1823 -0.0186 0.0080 0.1213 0.0037 0.0194 58 N2 2pz 1.2949 -0.9001 0.6785 0.1080 0.0641 -0.6996 0.0229 -0.0929 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9913 1.9893 1.9852 1.9793 1.9781 1.9743 1.0199 0.9644 0.0203 0.0177 1 FE 2py 0.0658 -0.1130 -0.0871 0.0105 0.0091 0.0230 0.0010 0.0024 -0.0275 0.0048 2 FE 2py 0.4322 -0.7481 -0.5839 0.0713 0.0624 0.1576 0.0072 0.0172 -0.2238 0.0405 3 FE 2py 0.2359 -0.3696 -0.3349 0.0236 0.0209 0.0673 -0.0106 -0.0068 0.0815 0.0030 4 FE 2py 0.0685 -0.0431 0.1137 -0.0161 -0.0161 -0.0581 0.0157 -0.0067 0.3337 -0.1331 5 FE 2py 0.0382 -0.1427 0.2648 0.0431 0.0348 0.0033 0.0525 0.0465 -0.0843 0.0059 6 FE 3d2- -0.0121 -0.0349 0.0414 -0.0523 -0.0378 0.0639 -1.2176 0.3590 -0.1817 -0.0083 7 FE 3d2- -0.0062 -0.0383 0.0516 -0.0399 -0.0289 0.0349 -0.3208 0.0985 0.1832 -0.0268 8 FE 3d2- 0.0180 -0.1047 0.1951 0.0281 0.0263 0.0540 0.0905 0.0667 -0.0449 0.0669 9 FE 3d1- -0.0330 -0.0481 0.0641 0.0471 0.0437 0.1125 -0.3798 -1.2178 0.1460 0.0736 10 FE 3d1- -0.0213 -0.0597 0.0854 0.0392 0.0347 0.0588 -0.0921 -0.3105 -0.1016 -0.1376 11 FE 3d1- 0.0244 -0.0917 0.1737 0.0378 0.0315 0.0328 0.0602 0.0698 -0.1592 0.0572 12 FE 4f3- -0.0011 0.0017 0.0017 0.0020 -0.0028 0.0000 0.0001 0.0001 -0.0030 0.0000 13 FE 4f2- 0.0010 0.0015 0.0020 0.0026 0.0018 -0.0032 -0.0012 -0.0003 -0.0124 -0.0015 14 FE 4f1- 0.0016 -0.0002 0.0001 -0.0006 -0.0007 -0.0032 -0.0004 -0.0002 0.0035 0.0006 15 H2 1s -0.1105 -0.1195 0.0108 -0.0029 -0.0222 -0.3421 -0.0344 -0.0464 0.0175 -0.5865 16 H2 1s -0.0281 0.0647 -0.1588 -0.0130 -0.0200 -0.1513 -0.0698 -0.0670 0.0814 -0.6968 17 O1 2py 0.0336 -0.0210 0.0186 -0.1509 -0.5679 0.0634 0.0485 -0.0611 -0.6657 -0.1206 18 O1 2py 0.0240 -0.0108 -0.0004 -0.1243 -0.4760 0.0564 0.0417 -0.0595 0.4013 0.0943 19 O1 2py -0.0193 0.0840 -0.1611 -0.0276 -0.1299 0.0036 -0.0377 -0.0429 0.1965 0.0404 20 O23 1s 0.5423 0.3146 0.0517 0.0357 0.0248 -0.0691 -0.0804 -0.0699 -0.2077 -0.3830 21 O23 1s -0.6621 -0.2962 -0.1926 -0.1004 -0.0729 0.1462 0.1255 0.0943 0.1248 0.2511 22 O23 2px -0.0419 0.0631 -0.0297 0.7025 -0.2188 0.3347 0.0037 0.1035 0.7384 -0.4599 23 O23 2px -0.0522 0.0540 -0.0461 0.5860 -0.1900 0.2743 0.0130 0.1046 -0.3898 0.0439 24 O23 2px 0.0046 -0.0046 0.0295 0.1514 -0.0667 0.0548 0.0298 0.0354 -0.1804 -0.0193 25 O23 2py -0.0094 0.0663 -0.0213 -0.4025 0.1748 0.6106 0.1024 0.0579 -0.0478 -1.0493 26 O23 2py -0.0446 0.0706 -0.0869 -0.3432 0.1420 0.5059 0.1055 0.0626 0.1236 0.2750 27 O23 2py -0.0324 0.1597 -0.2730 -0.1101 0.0265 0.0811 -0.0239 -0.0243 0.0667 0.0533 28 N1 1s 0.0247 -0.0920 0.1671 0.0200 0.0174 0.0194 0.0215 0.0238 -0.0464 -0.0053 29 N1 2px -0.0634 0.2292 -0.4285 -0.0475 -0.0474 -0.0470 -0.0724 -0.0636 0.1049 0.0044 30 N1 2px -0.0621 0.2385 -0.4431 -0.0459 -0.0376 -0.0579 -0.1039 -0.1013 0.0671 -0.0614 31 N1 2py -0.1072 0.3915 -0.7310 -0.0844 -0.0701 -0.0829 -0.1161 -0.1186 0.1688 0.0010 32 N1 2py -0.1444 0.4779 -0.9016 -0.0960 -0.0858 -0.0887 -0.2004 -0.1885 0.1336 -0.0740 33 N1 2pz -0.0910 0.3262 -0.6091 -0.0603 -0.0534 -0.0682 -0.0943 -0.1003 0.1042 -0.0033 34 N1 2pz -0.0993 0.3551 -0.6663 -0.0930 -0.0789 -0.0704 -0.1535 -0.1433 0.2029 -0.0624 35 N2 2py 0.0013 -0.0025 0.0053 0.0039 -0.0004 -0.0004 0.0046 -0.0042 -0.0062 -0.0033 36 N2 2py -0.0187 0.0329 -0.0676 -0.0115 -0.0066 0.0057 -0.0102 -0.0065 0.0079 0.0164 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0131 0.0099 0.0076 0.0057 0.0036 0.0027 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0006 0.0709 -0.0429 0.0520 0.0222 -0.1270 -0.0062 -0.0130 -0.0116 0.0477 2 FE 2py -0.0049 0.6223 -0.3870 0.4941 0.2253 -1.3958 -0.0897 -0.1645 -0.1427 0.6611 3 FE 2py 0.0039 -0.3917 0.3166 -0.4362 -0.2314 1.7253 0.1214 0.2050 0.1999 -0.9544 4 FE 2py 0.0041 -0.8507 0.5084 -0.4902 0.5480 -0.5631 -0.5538 0.3346 -0.1566 0.6150 5 FE 2py 0.0000 -0.1193 -0.2101 0.0085 -0.3700 -0.0706 0.0216 -0.0471 -0.0548 0.0952 6 FE 3d2- 0.0017 -0.3968 -0.0514 0.6634 0.1032 0.1720 0.0334 -0.0093 0.0036 0.1009 7 FE 3d2- -0.0027 0.6255 0.2470 -1.4548 -0.0678 -0.5436 -0.0230 -0.0480 -0.0272 -0.2385 8 FE 3d2- -0.0051 0.2336 -0.2688 0.0852 0.0050 0.3300 0.1467 -0.0857 0.0069 0.6918 9 FE 3d1- -0.0013 -0.1301 -0.7287 -0.1291 -0.0154 0.1080 -0.0508 0.0572 0.0118 0.0315 10 FE 3d1- 0.0023 0.2408 1.5010 0.0796 0.3232 -0.4334 0.2576 -0.2833 -0.0453 0.0359 11 FE 3d1- 0.0014 0.0436 -0.0527 0.1168 -0.0947 0.3255 0.2472 -0.1403 0.0275 0.5616 12 FE 4f3- -0.0230 0.0100 -0.0081 0.0085 0.0090 -0.1231 0.8220 1.0831 -0.3603 0.0284 13 FE 4f2- -0.0019 -0.0078 -0.0043 -0.0183 0.0215 -0.1652 0.8582 -0.3313 0.9888 -0.2089 14 FE 4f1- -0.0009 -0.0038 -0.0258 -0.0190 0.0181 -0.0111 0.5863 -0.7403 -0.9275 -0.4074 15 H2 1s 0.0027 0.1192 0.0399 0.2207 -0.0527 -0.3280 -0.3403 0.2846 0.0692 -1.1641 16 H2 1s 0.0032 0.1095 0.0314 0.1389 0.0379 -0.2895 -0.4219 0.3557 0.1273 -0.7168 17 O1 2py 0.5368 -0.1839 -0.0327 -0.2658 -0.0172 -0.0905 -0.0247 0.0171 -0.0066 0.0237 18 O1 2py -0.5062 0.2032 0.0979 0.4771 0.0295 0.2108 0.0930 -0.0515 0.0090 -0.0489 19 O1 2py -0.3239 0.1497 0.1468 0.1873 0.1194 0.0037 0.0184 -0.0637 0.0914 -0.3128 20 O23 1s 0.0002 1.0069 0.1858 0.2451 -0.5433 1.1615 -0.0779 0.1785 -0.0429 0.4848 21 O23 1s 0.0009 0.0968 -0.0756 0.1811 -0.4794 1.1820 -0.3339 0.3487 -0.1520 0.7295 22 O23 2px 0.9363 -0.0053 -0.1275 0.1992 0.0769 0.0570 0.1426 -0.1012 -0.0166 0.2144 23 O23 2px -0.8833 -0.0979 -0.1575 -0.2222 -0.1727 -0.1547 -0.4921 0.4077 0.0592 -0.7057 24 O23 2px -0.5625 0.0275 -0.1111 -0.0580 0.0044 0.1113 -0.1545 0.0153 0.0469 0.0913 25 O23 2py -0.5357 -0.3871 -0.2770 -0.1813 0.0957 -0.0738 0.1676 -0.1715 -0.0332 0.4160 26 O23 2py 0.5101 0.2460 -0.0859 0.5630 -0.2371 0.1473 -0.6508 0.6145 0.1194 -1.3175 27 O23 2py 0.3237 0.3580 0.0960 0.2783 0.2498 0.1666 -0.0124 0.1827 0.1649 -0.4610 28 N1 1s -0.0004 0.0749 -0.0641 -0.0062 0.3460 0.0676 -0.0171 0.0197 0.0071 -0.0978 29 N1 2px -0.0177 -0.0913 0.1598 -0.0853 -0.5521 -0.1680 0.0304 -0.0386 -0.0112 0.1395 30 N1 2px 0.0130 -0.0760 0.4517 -0.2951 0.9752 -0.0228 -0.0591 0.1340 0.0077 -0.1338 31 N1 2py 0.0123 -0.2190 0.3314 -0.0622 -0.9635 -0.3130 0.0402 -0.0706 -0.0374 0.2955 32 N1 2py -0.0055 0.1746 0.6848 -0.4635 1.7314 0.1109 -0.1112 0.0550 0.0252 -0.2013 33 N1 2pz 0.0015 -0.1785 0.2817 -0.0366 -0.7682 -0.2180 0.0645 -0.0820 -0.0382 0.2805 34 N1 2pz -0.0002 0.0777 0.5346 -0.4252 1.4014 -0.0271 -0.1194 0.0613 -0.0614 -0.0963 35 N2 2py -0.0104 -0.0304 0.0276 0.0426 -0.0029 -0.0112 -0.0036 0.0006 -0.0099 0.0272 36 N2 2py 0.0039 0.1559 -0.0501 0.0254 0.0257 0.0641 0.0623 -0.0055 -0.0231 0.0184 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0038 0.0009 -0.0003 0.0002 0.0059 -0.0006 -0.0053 0.0041 -0.0183 -0.0102 2 FE 2py -0.1298 0.0937 -0.0522 0.0027 0.1447 -0.0013 0.1621 0.1633 0.1374 0.0160 3 FE 2py 0.2380 -0.2172 0.0378 -0.0063 -0.2963 0.0058 -0.2813 -0.3805 -0.2996 -0.0397 4 FE 2py -2.1154 1.4962 0.7275 0.0086 0.0483 -0.0469 0.2946 1.2922 0.4208 0.4992 5 FE 2py 0.1363 0.1415 -0.1276 0.0175 -0.0526 -0.0501 0.4888 1.1081 -0.7533 -0.7627 6 FE 3d2- -0.0790 -0.0081 0.1456 -0.0003 -0.0415 -0.0088 0.0142 0.1422 -0.1097 -0.0073 7 FE 3d2- 0.5573 -0.0703 -0.6719 0.0017 0.2748 0.0442 0.0571 -0.6485 0.6130 0.0530 8 FE 3d2- -0.3746 -0.7859 1.7274 0.0088 -0.5710 -0.1789 -0.8004 2.0867 -3.5687 -0.4154 9 FE 3d1- -0.3324 0.0247 0.0206 -0.0015 -0.0682 0.0012 -0.0887 -0.0718 0.0296 -0.0355 10 FE 3d1- 1.5543 -0.2914 -0.2646 0.0090 0.5088 -0.0006 0.4310 0.2865 -0.0710 0.1911 11 FE 3d1- -0.7502 -0.9736 -0.9743 -0.0398 -1.1221 0.1263 0.1996 -2.3541 0.4999 0.0704 12 FE 4f3- 0.0184 -0.0001 0.0005 0.0069 0.0022 -0.0606 0.0028 -0.0018 0.0016 -0.0001 13 FE 4f2- -0.2642 0.1858 0.0143 0.0007 0.0163 -0.0024 -0.0051 0.0760 0.0222 -0.0200 14 FE 4f1- -0.2366 0.1175 0.1143 -0.0019 -0.0277 -0.0008 -0.0214 0.0146 0.0255 0.0278 15 H2 1s -0.7757 -0.8846 -0.2316 0.0069 -0.0627 -0.0243 0.0066 0.2060 -0.6388 -0.5491 16 H2 1s 0.1089 2.2408 1.2007 -0.0487 -1.8206 0.0354 -0.9275 -1.0942 0.4626 2.3263 17 O1 2py -0.0300 -0.0960 0.2856 0.1749 0.1077 -0.1826 -0.2363 0.0215 0.1080 -0.0340 18 O1 2py 0.1392 0.1386 -0.8003 -0.4301 -0.3093 0.5079 0.6966 -0.2377 -0.2295 0.1569 19 O1 2py 0.3085 -0.3992 -0.2247 0.8080 0.2048 -1.1659 -0.6723 -1.7684 1.9380 0.1336 20 O23 1s -1.4821 0.6899 0.2745 0.0256 1.1530 -0.0274 0.1321 1.0101 1.1319 -0.0299 21 O23 1s -2.4909 1.4509 0.3823 0.0644 2.7597 -0.0700 0.4829 2.5137 2.6005 -0.3953 22 O23 2px 0.2120 -0.1792 -0.3830 0.3068 0.1416 -0.2880 0.3380 -0.0358 -0.0089 0.0615 23 O23 2px -1.0532 0.6555 1.2523 -0.7501 -0.4978 0.7620 -1.0929 0.3781 -0.1148 -0.1897 24 O23 2px -0.5242 0.1250 0.6903 1.4267 -0.5567 -2.2197 0.3100 0.8590 -1.8176 1.3332 25 O23 2py 0.3065 -0.5073 -0.1199 -0.1697 0.4564 0.1748 0.0644 0.0617 0.1955 0.0379 26 O23 2py -1.5486 1.4304 0.6304 0.4109 -1.4685 -0.4920 -0.3647 -0.0371 -0.6445 -0.0108 27 O23 2py -0.2751 -0.6396 0.6252 -0.8656 -0.6065 1.2930 -1.1566 -1.5050 0.6919 2.5494 28 N1 1s 0.0549 0.0006 -0.0431 -0.0009 0.0180 -0.0009 -0.0124 -0.0173 -0.1257 0.9458 29 N1 2px -0.0323 -0.2813 0.4590 0.7877 -0.3640 0.7306 0.5852 0.0837 0.1738 -0.5253 30 N1 2px -0.2134 0.2459 -0.3220 0.4364 -0.0640 0.9029 0.8736 -0.7162 1.2773 1.0262 31 N1 2py -0.1623 -0.0214 0.2956 -0.4745 0.3503 -0.3655 0.2250 -0.5520 -0.6189 -0.1288 32 N1 2py 0.1097 0.4199 0.0938 -0.2640 0.8539 -0.4243 0.3283 -0.3282 0.1547 0.4998 33 N1 2pz -0.0430 -0.2020 -0.5582 0.0172 -0.5820 -0.0773 -0.7166 0.5827 0.2511 0.8075 34 N1 2pz 0.0733 0.3578 -0.0850 0.0289 0.2755 -0.0919 -0.8555 1.0362 0.3135 -0.9170 35 N2 2py -0.0520 0.2212 -0.2344 0.4746 0.4542 0.4218 -0.4258 -0.2913 -0.4596 0.4070 36 N2 2py 0.2449 -0.0236 0.3325 0.2799 0.4518 0.4195 -0.6454 0.5296 -1.0361 -0.6635 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0733 -0.0054 0.0624 0.1103 1.7327 0.3039 2 FE 2py -0.0182 -0.0012 0.0105 0.0233 1.1806 0.2209 3 FE 2py 0.1073 -0.0032 0.0608 0.0986 -0.6835 -0.1481 4 FE 2py -0.3882 -0.0296 0.4092 -0.5777 0.0187 1.4628 5 FE 2py -0.3296 0.0120 -0.3391 -0.2995 0.7345 -3.7487 6 FE 3d2- -0.0385 0.0003 -0.0015 0.0020 -0.0006 0.0009 7 FE 3d2- 0.2069 0.0015 -0.0428 -0.0281 0.0268 -0.0167 8 FE 3d2- 0.0099 -0.0679 1.2613 1.0562 -0.4285 1.0101 9 FE 3d1- -0.0185 0.0000 0.0043 -0.0036 -0.0046 -0.0064 10 FE 3d1- 0.1358 0.0024 -0.0547 0.0419 0.0504 0.0175 11 FE 3d1- -0.6444 -0.0017 0.1044 0.1505 -0.1106 0.4244 12 FE 4f3- -0.0002 0.0389 0.0011 -0.0008 -0.0017 -0.0004 13 FE 4f2- 0.0156 0.0009 -0.0133 -0.0043 -0.0032 0.0069 14 FE 4f1- -0.0151 0.0001 0.0007 0.0029 -0.0033 0.0041 15 H2 1s -0.3877 0.0489 -0.6469 0.2404 -0.0302 -0.0612 16 H2 1s 1.5846 -0.2582 3.6742 -1.1353 -0.4880 1.5048 17 O1 2py 0.0061 -0.0068 -0.0178 -0.0120 -0.0047 0.0287 18 O1 2py -0.0662 -0.0221 0.0515 0.0633 0.0275 -0.1999 19 O1 2py 0.3139 0.4172 -0.2351 -0.4917 -0.1659 0.9913 20 O23 1s -0.0105 0.0220 -0.4234 -0.3384 0.1202 -0.2263 21 O23 1s -0.2243 0.1022 -1.7343 -0.8909 0.5069 -0.8463 22 O23 2px 0.0037 -0.0162 0.0015 0.0170 0.0329 -0.0289 23 O23 2px 0.0434 -0.0340 0.1469 -0.1582 -0.1315 0.2676 24 O23 2px 0.5396 0.5241 2.4687 0.1484 -0.4470 1.5431 25 O23 2py 0.0185 0.0113 -0.0305 0.0056 0.0477 0.0077 26 O23 2py -0.0563 -0.0102 0.3664 -0.1477 -0.1727 0.0614 27 O23 2py 1.5534 -0.6368 3.6424 -0.7258 -1.1102 4.6710 28 N1 1s 1.4591 0.0624 -1.1579 -0.1409 0.0213 -0.2740 29 N1 2px 0.6323 1.0091 0.0770 0.1196 -0.0314 0.0457 30 N1 2px -0.8419 -1.7654 -0.3610 -0.4934 0.1583 -0.0160 31 N1 2py 0.1754 -0.5713 -0.1920 -0.7725 0.0757 -0.1004 32 N1 2py -0.0106 1.0159 0.1876 1.6935 -0.3218 1.1184 33 N1 2pz -0.3468 0.0049 -0.1808 0.7325 0.0330 -0.2146 34 N1 2pz 0.8506 -0.0099 0.3232 -1.5325 -0.1514 1.2193 35 N2 2py -0.4543 0.5864 -0.0502 -0.4896 0.0674 -0.0956 36 N2 2py 0.7150 -1.0325 0.2053 1.2731 -0.3028 0.5866 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9968 1.9903 1.9892 1.9854 1.9848 1.9730 1.9701 1.3115 0.9820 0.7923 1 FE 1s -0.5926 0.0274 -0.0779 -0.1346 0.0183 -0.0970 -0.0143 0.0003 -0.0006 0.0074 2 FE 1s -1.0470 0.0507 -0.1460 -0.2613 0.0360 -0.1948 -0.0288 0.0008 -0.0012 0.0130 3 FE 1s -0.6844 0.0411 -0.1190 -0.2062 0.0279 -0.1681 -0.0251 -0.0001 -0.0021 0.0315 4 FE 1s -0.0332 0.0337 -0.0950 -0.1217 0.0108 0.5207 0.0796 -0.0002 0.0112 -0.1664 5 FE 1s -0.0375 -0.1601 0.4597 0.6468 -0.0630 -0.9003 -0.1270 0.0013 -0.0056 0.0902 6 FE 1s 0.0168 0.0168 -0.0537 -0.1086 0.0151 0.0152 0.0032 0.0001 0.0004 -0.0078 7 FE 2px -0.0003 -0.1267 -0.0502 -0.0054 -0.0779 0.0030 -0.0261 -0.0001 0.0026 0.0002 8 FE 2px -0.0020 -0.8379 -0.3310 -0.0372 -0.5238 0.0211 -0.1801 -0.0009 0.0190 0.0012 9 FE 2px -0.0010 -0.4358 -0.1711 -0.0227 -0.2912 0.0071 -0.0672 -0.0031 -0.0093 -0.0005 10 FE 2px 0.0002 -0.0217 -0.0094 0.0013 0.0097 -0.0296 0.2031 -0.0037 -0.0958 -0.0052 11 FE 2px -0.0005 -0.1485 -0.0816 0.0691 0.3861 0.0162 -0.0810 0.0179 0.1081 0.0053 12 FE 2pz -0.0026 -0.0551 0.1189 -0.0842 0.0189 0.0242 0.0040 0.0000 0.0000 0.0004 13 FE 2pz -0.0170 -0.3648 0.7854 -0.5635 0.1260 0.1661 0.0275 0.0001 -0.0001 0.0023 14 FE 2pz -0.0015 -0.1833 0.3853 -0.3495 0.0729 0.0990 0.0160 0.0001 0.0005 -0.0065 15 FE 2pz -0.0664 -0.1014 0.3105 0.5539 -0.0732 -0.3662 -0.0585 -0.0003 -0.0088 0.1486 16 FE 2pz -0.0402 -0.0239 0.0808 0.1895 -0.0293 0.0913 0.0112 -0.0004 -0.0001 0.0069 17 FE 3d0 0.0008 -0.0061 0.0165 0.0117 -0.0005 -0.1094 -0.0167 -0.0035 0.0662 -1.2705 18 FE 3d0 0.0024 -0.0018 0.0033 -0.0116 0.0023 -0.0394 -0.0056 -0.0008 0.0191 -0.3675 19 FE 3d0 0.0552 0.0828 -0.2531 -0.4491 0.0571 0.2662 0.0410 -0.0002 0.0037 -0.0709 20 FE 3d1+ 0.0002 -0.0221 -0.0122 0.0139 0.0776 0.0225 -0.1426 -0.8560 -0.9256 -0.0458 21 FE 3d1+ -0.0011 -0.0329 -0.0192 0.0156 0.0959 0.0136 -0.0934 -0.2622 -0.2357 -0.0116 22 FE 3d1+ 0.0000 -0.1377 -0.0767 0.0653 0.3650 0.0267 -0.1573 0.0347 0.2057 0.0105 23 FE 3d2+ 0.0001 0.0074 0.0055 -0.0079 -0.0501 -0.0232 0.1492 -0.9061 0.8643 0.0473 24 FE 3d2+ -0.0004 0.0181 0.0103 -0.0119 -0.0636 -0.0151 0.0898 -0.2740 0.2164 0.0122 25 FE 3d2+ 0.0004 -0.0187 -0.0102 0.0070 0.0427 -0.0069 0.0446 0.0065 -0.0247 -0.0014 26 FE 4f0 0.0001 -0.0005 -0.0005 -0.0006 0.0010 0.0038 0.0002 0.0001 0.0003 -0.0009 27 FE 4f1+ 0.0001 -0.0012 -0.0024 0.0003 -0.0010 0.0000 -0.0012 -0.0002 0.0002 -0.0001 28 FE 4f2+ -0.0001 0.0003 0.0011 0.0003 -0.0015 0.0003 -0.0025 -0.0003 0.0009 0.0002 29 FE 4f3+ 0.0000 -0.0008 -0.0003 -0.0008 -0.0003 0.0035 0.0005 0.0000 0.0000 -0.0006 30 O1 2pz -0.0194 -0.0578 -0.0542 0.0372 0.0570 0.2484 0.4942 0.0165 -0.1189 -0.0606 31 O1 2pz -0.0153 -0.0609 -0.0516 0.0370 0.0801 0.2033 0.3962 0.0153 -0.1080 -0.0485 32 O1 2pz 0.0334 0.1149 -0.1340 -0.3075 -0.1346 0.1939 0.1285 -0.0135 -0.0753 -0.0428 33 O23 2pz -0.0388 0.0879 -0.0107 0.0305 -0.0796 0.6981 -0.3493 -0.0174 0.1267 -0.1017 34 O23 2pz -0.0304 0.0851 -0.0009 0.0194 -0.0991 0.5687 -0.2790 -0.0165 0.1143 -0.0801 35 O23 2pz 0.0666 0.0526 -0.3679 -0.5274 0.2352 0.4387 -0.0348 0.0132 0.0813 -0.0740 36 N1 1s -0.0218 -0.0637 0.0514 0.1442 0.0831 -0.0226 -0.0306 0.0032 0.0226 0.0090 37 N1 2px 0.0479 0.1492 -0.1254 -0.3549 -0.1983 0.0578 0.0831 -0.0198 -0.0649 -0.0200 38 N1 2px 0.0475 0.2422 -0.0773 -0.3964 -0.4246 0.0779 0.0942 -0.0218 -0.1572 -0.0329 39 N1 2py 0.0829 0.2688 -0.2116 -0.6180 -0.3639 0.1031 0.1230 -0.0067 -0.1112 -0.0347 40 N1 2py 0.0822 0.2539 -0.2238 -0.6124 -0.3261 0.1402 0.1440 -0.0223 -0.1392 -0.0504 41 N1 2pz 0.0669 0.2178 -0.1665 -0.4966 -0.2995 0.0701 0.1001 -0.0172 -0.0896 -0.0398 42 N1 2pz 0.0758 0.2576 -0.1920 -0.5676 -0.3624 0.1242 0.1400 -0.0233 -0.1545 -0.0349 43 N2 1s -0.0107 0.0276 0.0581 0.0452 -0.1074 -0.0186 0.0244 -0.0032 -0.0233 0.0028 44 N2 2px -0.0468 0.1349 0.2813 0.2231 -0.5353 -0.0944 0.1156 -0.0156 -0.1315 0.0102 45 N2 2px -0.0463 0.1661 0.3006 0.2091 -0.6141 -0.1207 0.1294 -0.0299 -0.2033 0.0147 46 N2 2pz 0.0327 -0.0990 -0.1971 -0.1524 0.3834 0.0595 -0.0803 0.0171 0.0923 -0.0131 47 N2 2pz 0.0372 -0.1180 -0.2314 -0.1691 0.4556 0.0944 -0.1072 0.0234 0.1568 -0.0057 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0226 0.0176 0.0112 0.0096 0.0072 0.0051 0.0049 0.0038 0.0035 0.0033 1 FE 1s 0.2154 0.0044 -0.0092 -0.1385 -0.0015 0.3675 0.1107 -0.1183 -0.0098 0.1169 2 FE 1s 0.5909 0.0120 -0.0320 -0.4228 -0.0095 1.2908 0.3940 -0.4862 -0.0351 0.4285 3 FE 1s 0.1598 0.0035 0.0111 -0.0238 0.0161 -0.4239 -0.1471 0.4043 0.0109 -0.1386 4 FE 1s -2.0114 -0.0378 0.0767 1.6615 -0.0235 -3.7787 -1.0737 0.4260 0.1454 -2.0513 5 FE 1s 3.6526 0.0573 -0.0611 -5.1987 0.0339 -4.2137 -1.1023 -3.4411 -0.2165 6.0677 6 FE 1s 0.0696 0.0006 0.0021 -0.2320 0.0037 -0.5748 -0.1569 -0.2004 0.0039 0.1092 7 FE 2px 0.0011 -0.0428 0.0306 -0.0024 -0.0390 -0.0328 0.1124 0.0014 -0.0531 -0.0045 8 FE 2px 0.0092 -0.3541 0.2670 -0.0215 -0.3547 -0.3172 1.0916 0.0128 -0.5493 -0.0469 9 FE 2px -0.0019 0.1126 -0.1438 0.0179 0.2830 0.3018 -1.0349 -0.0098 0.6179 0.0525 10 FE 2px -0.0348 0.9162 -0.7269 0.0483 1.0543 0.4031 -1.3277 -0.0057 1.1873 0.0630 11 FE 2px 0.0008 -0.0328 -0.1190 0.0030 -0.1669 0.1746 -0.6322 -0.0202 -0.3296 -0.0183 12 FE 2pz -0.0023 -0.0005 -0.0007 -0.0816 0.0017 -0.0919 -0.0251 -0.0574 0.0023 0.0174 13 FE 2pz -0.0224 -0.0045 -0.0054 -0.7126 0.0149 -0.8869 -0.2419 -0.5890 0.0232 0.1857 14 FE 2pz -0.0499 0.0022 0.0027 0.4893 -0.0108 0.7937 0.2156 0.5362 -0.0195 -0.2311 15 FE 2pz 0.4925 0.0140 -0.0089 1.3692 -0.0111 3.2010 0.8659 1.4672 0.0032 -1.1323 16 FE 2pz -0.6357 -0.0090 0.0084 1.1692 -0.0100 1.3899 0.3698 0.8492 0.0234 -0.9970 17 FE 3d0 -0.1393 -0.0039 -0.0086 -0.3446 0.0073 0.0845 0.0086 0.7228 -0.0230 0.1715 18 FE 3d0 0.0611 0.0025 0.0164 0.5310 -0.0134 -0.3293 -0.0559 -1.8281 0.0597 -0.4299 19 FE 3d0 -0.6154 -0.0137 0.0195 0.3040 -0.0016 -0.9518 -0.2554 -0.1310 0.0197 -0.2381 20 FE 3d1+ 0.0025 -0.0848 -0.5115 -0.0017 -0.6293 0.0320 -0.1322 0.0012 0.1402 0.0014 21 FE 3d1+ -0.0057 0.1857 0.9537 0.0059 1.3790 -0.1515 0.5675 0.0046 -0.2430 -0.0004 22 FE 3d1+ 0.0158 -0.3543 0.3693 -0.0210 -0.5214 -0.0371 0.1254 -0.0040 -0.2911 -0.0193 23 FE 3d2+ 0.0058 -0.2289 -0.6201 0.0195 0.4071 -0.0788 0.2516 0.0023 -0.1150 -0.0068 24 FE 3d2+ -0.0056 0.2385 1.1012 -0.0356 -0.8660 0.2261 -0.7540 -0.0109 0.2022 0.0125 25 FE 3d2+ -0.0061 0.2254 0.0564 0.0023 0.0679 0.0429 -0.1011 0.0015 0.0641 -0.0005 26 FE 4f0 -0.0053 -0.0010 0.0001 0.0003 0.0006 -0.0136 0.0017 -0.1237 0.0000 -0.0407 27 FE 4f1+ -0.0002 -0.0065 0.0041 -0.0044 0.0106 -0.0029 -0.0379 -0.0094 0.0005 0.0033 28 FE 4f2+ -0.0003 -0.0005 -0.0061 0.0046 0.0111 0.0224 -0.0338 0.0121 0.0273 -0.0005 29 FE 4f3+ -0.0037 0.0029 -0.0025 -0.0001 0.0050 0.0557 -0.0068 -0.0329 0.0194 -0.0215 30 O1 2pz 0.4566 -0.6584 0.1499 0.1983 0.1967 -0.1158 -0.3207 0.1917 0.0214 0.0301 31 O1 2pz -0.1547 0.3725 -0.0908 -0.2186 -0.0347 0.2557 0.7905 -0.3350 -0.1758 -0.0243 32 O1 2pz -0.5465 0.1250 0.0437 0.3338 -0.0640 0.1363 0.8540 0.1057 -0.1908 -0.6182 33 O23 2pz 0.8670 0.6957 -0.1328 0.3815 -0.2050 -0.4667 0.1475 0.3957 -0.0300 0.0506 34 O23 2pz -0.2893 -0.3897 0.0677 -0.4226 0.0463 1.0924 -0.3940 -0.6977 0.1816 -0.0166 35 O23 2pz -1.0808 -0.1552 -0.0336 0.6932 0.0600 0.9404 -0.5480 0.1778 0.2623 -1.2016 36 N1 1s 0.0900 -0.0275 0.0188 -0.1548 -0.0149 -0.0411 0.0803 0.0134 0.2162 -0.2673 37 N1 2px -0.1967 0.1116 0.0266 0.2749 0.0958 0.0439 -0.1332 0.0105 -0.3579 0.4009 38 N1 2px -0.2397 0.0062 -0.0370 0.2897 0.4093 -0.0592 0.2381 0.2513 0.6186 -0.9194 39 N1 2py -0.3372 0.0761 -0.1245 0.4794 0.1356 0.0677 -0.2138 0.0194 -0.5954 0.6952 40 N1 2py -0.4176 0.1691 0.0339 0.4946 0.4321 -0.0800 0.3485 0.4299 0.9696 -1.6013 41 N1 2pz -0.2498 0.0826 -0.0173 0.4678 0.1165 0.0437 -0.1922 -0.1112 -0.4843 0.5774 42 N1 2pz -0.3323 0.1537 -0.0689 0.2495 0.4905 0.1089 0.2772 0.2742 0.8723 -1.3502 43 N2 1s 0.0438 0.0309 -0.0217 -0.0767 0.0228 0.0121 -0.0927 -0.0025 -0.1926 -0.1496 44 N2 2px 0.1899 0.1369 -0.1057 -0.2709 0.1949 0.0563 -0.2731 -0.0400 -0.6203 -0.4501 45 N2 2px 0.2315 0.1604 -0.0110 -0.2659 0.5736 -0.1064 0.4436 -0.2056 1.0083 1.0107 46 N2 2pz -0.1214 -0.0924 0.0276 0.2310 -0.1394 -0.0534 0.2046 -0.0352 0.4347 0.3223 47 N2 2pz -0.1558 -0.1602 0.0738 0.1043 -0.4837 0.1388 -0.2286 0.1066 -0.7652 -0.7420 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s -0.0108 0.2648 0.2508 -0.0499 0.2810 0.0375 0.6905 -0.0070 -0.0039 -0.0229 2 FE 1s -0.0598 1.1281 1.0866 -0.2292 1.2487 0.1685 3.4729 -0.0336 -0.0191 -0.0995 3 FE 1s 0.1073 -0.9575 -0.9934 0.2570 -1.2192 -0.1703 -4.3894 0.0365 0.0302 -0.0438 4 FE 1s -0.3229 -0.3489 0.0849 -0.2641 0.7923 0.1281 7.7089 -0.0616 0.0135 -0.9182 5 FE 1s -0.9786 -5.3310 -3.5696 -0.2204 -2.6330 -0.1920 9.7434 -0.2177 -0.1258 1.6250 6 FE 1s -0.0925 -0.4362 -0.2816 -0.0151 -0.1015 -0.0042 1.1511 -0.0236 0.0334 -0.7767 7 FE 2px 0.0122 -0.0002 -0.0008 -0.0232 0.0075 -0.0857 0.0002 0.0058 -0.0086 -0.0007 8 FE 2px 0.1511 -0.0046 0.0016 -0.2617 0.0937 -1.1203 -0.0012 0.0310 -0.1691 -0.0142 9 FE 2px -0.2074 -0.0011 0.0031 0.3957 -0.1373 1.6374 0.0020 -0.1321 0.3725 0.0289 10 FE 2px 0.3882 0.0762 -0.0968 -1.0613 0.3031 -3.4872 -0.0050 1.6895 -2.4610 -0.1683 11 FE 2px -0.0169 0.0428 -0.0269 -0.0944 0.0386 -0.4779 -0.0173 -0.2035 -0.2022 -0.0145 12 FE 2pz 0.0158 0.0732 0.0477 0.0014 0.0362 0.0045 -0.0361 0.0003 0.0000 -0.0011 13 FE 2pz 0.1884 0.8654 0.5588 0.0086 0.4486 0.0544 -0.5965 0.0073 0.0000 0.0498 14 FE 2pz -0.2658 -1.2191 -0.7810 -0.0285 -0.6425 -0.0720 1.1332 -0.0117 -0.0041 -0.0198 15 FE 2pz 0.7808 3.2533 1.9637 0.3107 1.4626 0.1126 -7.2770 0.0433 0.0824 -0.8118 16 FE 2pz 0.2941 1.4217 0.9179 0.0732 0.5645 0.0322 -3.0806 0.0656 -0.0067 0.5164 17 FE 3d0 0.0133 0.0929 0.0615 0.0214 0.1537 0.0086 -0.2009 -0.0008 0.0105 -0.2008 18 FE 3d0 -0.0853 -0.4167 -0.2543 -0.0856 -0.4971 -0.0279 1.0567 0.0008 -0.0450 0.8257 19 FE 3d0 -0.1948 -0.6358 -0.3526 -0.0469 0.0511 0.0067 1.5901 -0.0217 0.1164 -2.5254 20 FE 3d1+ 0.0099 -0.0044 0.0080 -0.0295 0.0116 -0.1668 0.0024 0.1398 0.1244 0.0037 21 FE 3d1+ -0.0462 0.0062 -0.0204 0.1386 -0.0501 0.6664 -0.0129 -0.6340 -0.4298 -0.0119 22 FE 3d1+ -0.2289 -0.0122 0.1142 0.3748 -0.0488 0.2795 0.0442 0.4503 4.4733 0.2344 23 FE 3d2+ -0.0014 -0.0069 0.0054 0.0358 -0.0123 0.1451 0.0005 0.1376 0.1225 0.0053 24 FE 3d2+ 0.0094 0.0253 -0.0242 -0.1320 0.0426 -0.5199 -0.0012 -0.4688 -0.5381 -0.0238 25 FE 3d2+ 0.0730 -0.0120 0.0257 -0.0731 0.0195 -0.0994 0.0273 2.6590 1.6487 0.0532 26 FE 4f0 -0.3736 -0.6443 -0.1521 -0.0811 1.1616 0.0739 -0.2028 0.0050 -0.0042 0.0659 27 FE 4f1+ 0.1071 -0.5831 0.9236 0.8555 -0.0952 -0.2053 0.0059 0.0267 -0.0918 -0.0066 28 FE 4f2+ 1.0814 -0.4499 0.2874 -0.6721 0.0747 0.2343 -0.0105 -0.1252 0.1004 0.0041 29 FE 4f3+ 0.7849 0.2096 -0.7095 0.8259 0.3467 -0.0935 0.0910 0.0023 -0.0055 0.0986 30 O1 2pz 0.0296 0.0637 0.0323 -0.0635 0.0727 -0.1151 0.0068 0.2648 -0.1906 0.1816 31 O1 2pz -0.0875 -0.0738 -0.0481 0.2752 -0.1753 0.6199 -0.3862 -0.8534 0.7148 -0.5177 32 O1 2pz 0.0444 0.1762 0.2027 0.1044 0.0423 0.9370 -0.6563 -0.3608 -1.0987 -0.2922 33 O23 2pz -0.0122 0.1086 0.1024 0.0581 0.1072 0.1279 -0.0015 -0.2529 0.1560 0.3972 34 O23 2pz 0.1391 -0.1120 -0.1844 -0.1952 -0.1715 -0.6553 -0.7332 0.8292 -0.6111 -1.1727 35 O23 2pz -0.0444 0.5137 0.3942 -0.1792 0.2888 -0.9078 -1.3286 0.4344 1.1217 -0.4535 36 N1 1s -0.0092 -0.0302 -0.0142 -0.0036 -0.0170 0.0249 0.0623 -0.0008 0.0038 -0.0083 37 N1 2px 0.0247 0.0732 0.0497 -0.0354 0.0707 -0.1322 -0.0101 0.7323 -0.1074 0.2591 38 N1 2px 0.0546 0.2904 0.2038 -0.0402 0.2339 0.0666 -0.0029 -0.2167 -1.2666 -0.4831 39 N1 2py 0.0160 0.1287 0.0832 -0.0105 0.1084 -0.0830 -0.0285 -0.5394 -0.1326 0.4808 40 N1 2py 0.0646 0.5059 0.3921 -0.0564 0.4264 -0.1232 0.0366 0.7514 0.5811 -0.6976 41 N1 2pz 0.0241 0.1362 0.0848 -0.0018 0.0950 -0.0776 -0.1205 -0.0585 0.4931 -0.5111 42 N1 2pz 0.1129 0.4462 0.3302 -0.1246 0.2179 -0.2513 -0.0956 -0.0884 -0.6850 0.2345 43 N2 1s -0.0071 -0.0127 -0.0060 -0.0031 -0.0048 -0.0231 0.0309 -0.0029 -0.0049 -0.0052 44 N2 2px -0.0064 -0.0619 -0.0545 -0.0263 -0.0468 -0.1499 0.0160 -0.1081 -0.1283 -0.2831 45 N2 2px -0.0077 -0.2950 -0.2251 -0.0548 -0.2245 -0.1621 -0.0071 0.5527 -0.1923 0.3996 46 N2 2pz 0.0167 0.0591 0.0416 0.0099 0.0373 0.0886 -0.0619 0.0525 -0.4538 -0.2936 47 N2 2pz -0.0225 0.2330 0.1716 0.0987 0.0716 0.2984 -0.0400 0.0970 0.6566 0.1696 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0055 -0.0029 -0.0887 0.0022 0.1256 0.0030 0.0000 -0.0157 0.0007 -0.0053 2 FE 1s 0.0300 -0.0171 -0.5775 0.0124 0.9450 -0.0140 0.0038 0.2565 -0.0023 0.0444 3 FE 1s -0.0396 0.0282 1.0499 -0.0254 -1.4193 -0.1126 -0.0060 -0.4955 0.0053 -0.1079 4 FE 1s 0.0781 -0.0491 -1.8553 0.0210 4.1355 1.9246 0.0124 1.5209 0.0207 -1.0761 5 FE 1s -0.0914 0.1690 7.1329 0.3032 -36.8897 1.2466 -0.1145 -12.6830 -0.0180 4.1563 6 FE 1s -0.0086 -0.0059 -0.0994 0.0325 -1.5748 1.5608 -0.0085 -0.5815 -0.0085 0.5564 7 FE 2px -0.0133 -0.0028 0.0007 0.0163 -0.0001 0.0004 -0.0228 -0.0004 0.0530 0.0013 8 FE 2px 0.3540 -0.0409 -0.0085 -0.2173 -0.0075 0.0019 0.0259 -0.0006 0.0069 0.0014 9 FE 2px -0.6710 0.1212 0.0188 0.5013 0.0158 -0.0045 -0.1010 0.0010 0.0517 -0.0008 10 FE 2px 3.0460 -0.8624 -0.1055 -2.9399 -0.0852 0.0294 0.9965 -0.0059 -0.3114 -0.0028 11 FE 2px 1.7554 0.3587 -0.0629 -0.9312 -0.0231 0.0159 -0.6231 0.0067 -0.7385 -0.0114 12 FE 2pz -0.0009 -0.0002 -0.0047 0.0012 -0.0429 0.0587 -0.0010 -0.0213 -0.0011 0.0997 13 FE 2pz -0.0029 0.0031 0.1225 -0.0092 0.1965 -0.1666 0.0001 -0.0192 0.0003 0.0193 14 FE 2pz 0.0047 -0.0087 -0.3344 0.0229 -0.4200 0.4570 -0.0010 0.0322 -0.0017 0.0825 15 FE 2pz -0.0240 0.0874 3.1560 -0.1841 1.7357 -5.5571 0.0112 -0.2888 -0.0255 0.4475 16 FE 2pz 0.0319 -0.0128 -0.8591 -0.1074 8.3996 -2.6745 0.0283 2.5679 0.0230 -1.4111 17 FE 3d0 -0.0029 0.0000 0.0210 -0.0017 0.0565 0.0955 -0.0002 -0.0169 -0.0001 -0.0095 18 FE 3d0 0.0124 -0.0043 -0.2655 0.0165 -0.3572 -0.4221 0.0006 0.0664 -0.0018 0.1263 19 FE 3d0 -0.0008 -0.0438 -1.0534 -0.0041 4.8170 7.6010 -0.0020 1.5297 0.0964 -3.9029 20 FE 3d1+ -0.1014 0.0180 -0.0008 -0.0389 -0.0005 0.0003 -0.0256 0.0001 -0.0089 -0.0001 21 FE 3d1+ 0.4876 -0.0798 0.0100 0.3165 0.0057 -0.0016 0.1221 -0.0001 0.1307 0.0030 22 FE 3d1+ -1.9393 3.2787 -0.0866 -0.0361 0.0000 0.0072 -1.0706 -0.0011 -1.8976 -0.0639 23 FE 3d2+ 0.1018 0.0774 -0.0049 -0.0562 -0.0022 0.0007 0.0198 -0.0001 0.0012 -0.0003 24 FE 3d2+ -0.4534 -0.4398 0.0258 0.2718 0.0097 -0.0038 -0.1016 0.0005 0.0342 0.0026 25 FE 3d2+ 1.0027 2.3517 -0.2047 -3.2965 -0.0836 0.0313 0.5133 -0.0070 -2.5821 -0.0759 26 FE 4f0 -0.0005 -0.0008 -0.0235 0.0000 0.0011 -0.0458 0.0012 -0.0036 0.0007 0.0060 27 FE 4f1+ 0.0120 -0.0247 0.0008 -0.0295 -0.0006 -0.0004 0.0171 -0.0006 -0.0180 -0.0010 28 FE 4f2+ 0.0176 0.0560 0.0001 0.0644 0.0010 0.0020 -0.0185 0.0005 -0.0120 0.0004 29 FE 4f3+ -0.0023 -0.0016 -0.0654 0.0038 -0.0092 0.0240 -0.0008 0.0006 -0.0002 -0.0138 30 O1 2pz -0.2055 -0.1560 -0.2021 -0.1639 0.0591 0.0424 0.0222 0.0212 -0.0362 0.0227 31 O1 2pz 0.4785 0.5872 0.7792 0.7241 -0.2537 -0.1642 -0.1367 -0.1432 0.2020 -0.1902 32 O1 2pz -2.2969 -1.9834 -1.7261 1.0567 4.2465 2.5528 -0.0861 1.5373 0.7301 -0.7682 33 O23 2pz 0.2027 0.1406 -0.4010 0.1872 0.1265 0.0855 -0.0219 0.0430 0.0342 0.0477 34 O23 2pz -0.4809 -0.5299 1.5318 -0.8129 -0.5497 -0.3271 0.1337 -0.2900 -0.1858 -0.3900 35 O23 2pz 2.2838 1.8305 -3.7867 -0.9984 8.3696 5.1859 0.1111 3.0704 -0.6986 -1.6218 36 N1 1s -0.0761 0.0267 0.0286 0.0776 -0.3976 0.2232 1.1650 1.5865 0.0940 0.0892 37 N1 2px 0.1562 0.3129 0.3962 1.1927 0.0258 0.0760 -0.0559 0.1071 -0.8401 0.2364 38 N1 2px 0.8336 -0.7393 0.1977 1.4343 1.1503 0.6355 0.3472 0.1785 2.6741 -0.8641 39 N1 2py -0.3166 0.4246 0.5720 -0.6386 0.0140 0.1390 0.1040 0.1882 0.7117 0.4496 40 N1 2py -0.2153 1.0149 0.1176 -1.4432 1.9151 1.1236 0.0875 0.2986 -2.1139 -1.6537 41 N1 2pz 0.1222 -0.6228 -0.7290 0.0287 -0.4584 -0.4223 0.2232 0.1768 -0.3288 -0.8447 42 N1 2pz 0.2643 -1.1596 -1.1548 0.1394 0.2500 -1.4218 -0.0177 0.1051 0.9635 3.0230 43 N2 1s 0.0721 -0.0270 0.0106 -0.0683 -0.1990 0.1099 -1.1574 0.7988 -0.0999 0.0408 44 N2 2px -0.2041 0.4977 -0.3580 0.0877 -0.0069 -0.0800 0.0599 -0.1074 0.2170 -0.2384 45 N2 2px 0.2220 0.5061 -0.1492 -0.4742 -1.1417 -0.6368 0.2468 -0.1789 -0.5563 0.8932 46 N2 2pz -0.1360 0.5963 -0.3815 0.0281 -0.2241 -0.2132 -0.2250 0.0911 0.3649 -0.4004 47 N2 2pz -0.2675 1.1193 -0.6289 -0.0818 0.1193 -0.7043 0.0300 0.0496 -1.0906 1.4504 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0009 -0.0238 -0.0305 0.0033 2.4298 -0.2091 0.0934 2 FE 1s -0.0001 -0.0479 -0.0628 0.0028 2.5193 -0.2433 0.1259 3 FE 1s -0.0007 0.0725 0.0962 -0.0011 -1.6128 0.2019 -0.1197 4 FE 1s -0.0114 -0.2138 -0.2879 -0.0012 1.5992 0.4005 0.9049 5 FE 1s -0.0442 -2.0141 -2.6629 0.0684 -3.1264 -13.0768 -16.1186 6 FE 1s -0.0021 -0.1938 -0.2560 -0.0011 0.3023 -0.3710 -10.0874 7 FE 2px 0.2020 1.3972 -1.0444 0.1893 0.0003 -0.0002 -0.0002 8 FE 2px 0.0632 0.9686 -0.7237 0.1380 0.0001 -0.0001 -0.0001 9 FE 2px 0.1097 -0.5951 0.4441 -0.0999 0.0001 -0.0003 -0.0001 10 FE 2px -0.9433 0.7314 -0.5409 0.3965 -0.0007 0.0033 0.0006 11 FE 2px -0.4277 -0.2468 0.2253 5.9174 -0.0069 0.0097 -0.0022 12 FE 2pz 0.0045 1.0549 1.4104 -0.0095 0.0184 0.0430 0.0116 13 FE 2pz 0.0034 0.7281 0.9734 -0.0068 -0.0013 0.0354 0.0107 14 FE 2pz -0.0024 -0.4473 -0.5977 0.0044 0.0458 -0.0388 -0.0167 15 FE 2pz 0.0211 0.8267 1.1010 -0.0076 -0.7357 0.1671 0.2430 16 FE 2pz 0.0136 0.5798 0.7664 -0.0171 0.7007 6.6522 8.8890 17 FE 3d0 0.0001 0.0044 0.0059 0.0000 -0.0185 -0.0005 -0.0040 18 FE 3d0 -0.0001 -0.0491 -0.0654 0.0006 0.1092 0.0035 0.0188 19 FE 3d0 -0.0417 -0.1159 -0.1601 -0.0043 0.5583 -0.1202 0.3319 20 FE 3d1+ -0.0041 0.0030 -0.0022 -0.0008 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0325 -0.0199 0.0147 -0.0073 0.0001 -0.0004 -0.0002 22 FE 3d1+ 1.4471 -0.2593 0.1823 -1.2480 0.0017 -0.0007 0.0013 23 FE 3d2+ 0.0116 0.0014 -0.0011 -0.0087 0.0000 -0.0001 0.0001 24 FE 3d2+ -0.0911 -0.0048 0.0040 0.0384 0.0000 0.0003 -0.0002 25 FE 3d2+ 0.2910 0.1379 -0.0941 1.0742 -0.0009 0.0064 0.0007 26 FE 4f0 0.0005 0.0043 0.0063 -0.0002 -0.0050 0.0022 0.0001 27 FE 4f1+ 0.0061 0.0046 -0.0046 -0.0041 0.0000 0.0003 0.0000 28 FE 4f2+ 0.0061 -0.0037 0.0035 0.0125 0.0000 0.0000 0.0000 29 FE 4f3+ -0.0002 -0.0001 -0.0022 0.0004 0.0037 0.0034 0.0025 30 O1 2pz -0.0418 0.0075 0.0010 -0.0053 0.0071 -0.0087 0.0005 31 O1 2pz 0.3035 -0.0722 0.0838 0.0355 -0.0894 0.0662 -0.0012 32 O1 2pz -0.8893 0.0753 0.1084 -1.4772 0.3303 0.0702 0.5556 33 O23 2pz 0.0426 0.0017 0.0115 0.0047 0.0142 -0.0182 0.0009 34 O23 2pz -0.3087 0.1173 -0.0252 -0.0340 -0.1790 0.1363 -0.0017 35 O23 2pz 0.8784 0.1763 0.2213 1.4571 0.6558 0.1448 1.1105 36 N1 1s -0.1497 -0.0309 -0.0335 0.2970 0.0657 0.2746 0.0531 37 N1 2px -0.7485 0.0680 -0.0492 0.1137 0.0065 0.0399 -0.0214 38 N1 2px 1.5396 -0.1193 0.2097 -0.6670 0.0780 -0.2111 0.1260 39 N1 2py -0.0246 -0.0066 0.0023 0.0580 0.0106 0.0636 -0.0370 40 N1 2py 0.1368 0.2238 0.0584 -0.3934 0.1357 -0.3462 0.2201 41 N1 2pz 0.4560 0.0036 0.0685 0.0792 0.0094 0.1431 0.0577 42 N1 2pz -1.1929 0.1459 -0.1846 -0.5509 0.0417 -0.9781 -0.5320 43 N2 1s 0.1516 -0.0115 -0.0242 -0.2992 0.0331 0.1367 0.0271 44 N2 2px -0.4037 0.0309 -0.0201 0.1080 -0.0066 -0.0375 0.0215 45 N2 2px 0.9134 -0.0569 -0.0944 -0.6713 -0.0766 0.2015 -0.1265 46 N2 2pz -0.4684 0.0487 -0.0005 -0.0789 0.0044 0.0711 0.0291 47 N2 2pz 1.2406 -0.2022 0.1157 0.5492 0.0208 -0.4874 -0.2666 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9898 1.9852 1.9716 1.0387 0.9826 0.0172 0.0072 0.0066 0.0047 0.0035 1 FE 2py 0.1321 0.0843 0.0294 -0.0010 -0.0021 0.0454 -0.0499 -0.0296 -0.1116 -0.0540 2 FE 2py 0.8722 0.5657 0.2027 -0.0072 -0.0155 0.3769 -0.4545 -0.2776 -1.0880 -0.5590 3 FE 2py 0.4512 0.3143 0.0786 0.0081 0.0058 -0.1238 0.3528 0.2086 1.0443 0.6279 4 FE 2py 0.0248 -0.0028 -0.2137 0.0467 0.0732 -0.9744 1.2533 0.4501 1.2613 1.1884 5 FE 2py 0.1918 -0.3884 0.0690 -0.0611 -0.0782 0.0209 -0.0982 0.2795 0.6315 -0.3253 6 FE 3d2- 0.0107 -0.0431 0.1157 -0.3773 1.2133 -0.1396 -0.5820 -0.3925 0.3561 0.1215 7 FE 3d2- 0.0239 -0.0624 0.0776 -0.1134 0.3072 0.0910 1.1730 0.6164 -0.9527 -0.2178 8 FE 3d2- -0.0236 0.0404 0.0494 0.0023 -0.0294 0.2078 -0.0578 0.0429 -0.1262 -0.0585 9 FE 3d1- 0.0240 -0.0667 0.1076 1.2140 0.3935 0.0100 -0.4079 0.7021 0.0303 0.1352 10 FE 3d1- 0.0417 -0.0938 0.0787 0.3239 0.0876 -0.0554 0.9376 -1.4860 -0.3725 -0.2356 11 FE 3d1- 0.1785 -0.3703 0.1527 -0.1292 -0.1449 0.3924 -0.5814 -0.1123 -0.0693 -0.2810 12 FE 4f3- -0.0020 -0.0018 -0.0001 -0.0001 -0.0001 0.0046 -0.0090 -0.0047 -0.0298 -0.0270 13 FE 4f2- -0.0006 -0.0018 -0.0029 0.0002 0.0010 0.0009 -0.0134 -0.0054 -0.0375 -0.0303 14 FE 4f1- 0.0004 0.0002 0.0010 0.0000 -0.0002 0.0088 -0.0011 -0.0109 0.0148 -0.0137 15 O23 2pz -0.1311 0.0686 0.7921 -0.0653 -0.1707 -1.1947 -0.3027 0.1162 -0.4814 -0.0441 16 O23 2pz -0.1365 0.1124 0.6393 -0.0611 -0.1585 0.6846 0.0829 0.1430 1.1671 0.3107 17 O23 2pz 0.1352 -0.3002 0.1628 -0.0822 -0.0924 0.2337 0.2040 0.3183 1.3210 0.3840 18 N1 1s 0.0880 -0.1727 0.0400 -0.0215 -0.0279 0.0550 -0.0492 -0.0406 -0.1557 0.3459 19 N1 2px -0.2180 0.4357 -0.0900 0.0557 0.0838 -0.1001 0.1949 0.0935 0.2168 -0.5503 20 N1 2px -0.1978 0.3991 -0.1095 0.0782 0.1032 -0.1666 0.3806 -0.2373 -0.3558 0.8884 21 N1 2py -0.3699 0.7428 -0.1686 0.1077 0.1395 -0.2269 0.3168 0.0580 0.4080 -0.9680 22 N1 2py -0.4638 0.9252 -0.1926 0.1802 0.2346 -0.2089 0.8219 -0.4212 -0.6658 1.5918 23 N1 2pz -0.3091 0.6182 -0.1302 0.0924 0.1098 -0.1566 0.2380 -0.0050 0.3650 -0.7777 24 N1 2pz -0.3677 0.7410 -0.1856 0.1541 0.1947 -0.2822 0.7995 -0.2809 -0.4449 1.3847 25 N2 2py 0.0037 -0.0056 -0.0064 0.0056 -0.0028 -0.0266 -0.0102 -0.0520 0.0160 -0.0069 26 N2 2py -0.0611 0.1174 -0.0014 0.0224 0.0279 0.0417 0.0795 -0.0062 -0.0293 0.0266 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0103 0.0213 0.0050 0.0862 -0.0100 0.0028 0.0000 0.0129 -0.0023 -0.0172 2 FE 2py -0.1286 0.2477 0.0487 1.1260 -0.1273 0.1255 0.0015 -0.3567 -0.0628 0.2089 3 FE 2py 0.1761 -0.3679 -0.0792 -1.6456 0.3329 -0.2315 -0.0009 0.6759 0.1702 -0.4850 4 FE 2py -0.3178 0.9110 0.2972 3.4988 -2.8506 0.9360 -0.0163 -3.0763 -1.1340 2.8758 5 FE 2py 0.0195 0.0607 0.0676 0.4836 0.0581 0.3637 0.0081 -1.7517 0.2962 0.9478 6 FE 3d2- -0.0003 0.0261 0.0190 0.1461 0.0214 0.1690 0.0019 0.1036 -0.0847 -0.0679 7 FE 3d2- 0.0084 -0.0953 -0.0654 -0.5242 0.0057 -0.6527 -0.0058 -0.4605 0.4673 0.3304 8 FE 3d2- 0.0507 -0.0992 0.0197 -0.1175 0.9039 2.6311 0.0378 1.0617 -2.3223 -3.6261 9 FE 3d1- -0.0014 0.0317 -0.0073 0.1686 -0.0247 -0.1788 -0.0027 0.0972 0.0263 0.0483 10 FE 3d1- 0.0185 -0.1367 0.0048 -0.6765 0.2007 0.7083 0.0124 -0.4710 -0.1022 -0.3594 11 FE 3d1- 0.2505 -0.3013 -0.1632 -0.2460 2.5448 -3.4817 -0.0124 1.9069 3.5198 0.4167 12 FE 4f3- 1.0627 0.9106 0.1357 -0.1295 -0.0017 0.0008 0.0525 0.0009 -0.0032 0.0010 13 FE 4f2- 0.8367 -1.0127 0.4375 0.2239 -0.1588 -0.0091 -0.0026 0.0167 -0.0605 0.0630 14 FE 4f1- 0.3767 -0.2224 -1.3343 0.1320 -0.0767 0.0531 0.0000 -0.0142 -0.0311 0.0269 15 O23 2pz 0.0433 -0.0858 -0.0393 -0.2087 0.5433 0.0631 0.0090 -0.3463 0.2804 -0.2906 16 O23 2pz -0.1660 0.3699 0.1197 1.1034 -1.8732 -0.0619 -0.0279 0.8040 -1.0796 1.2720 17 O23 2pz 0.1166 0.1632 0.1008 1.6290 0.7713 -1.4891 0.0039 -3.9969 3.3496 2.1037 18 N1 1s -0.0025 -0.0008 -0.0010 -0.0431 -0.0027 -0.0158 0.0014 0.1238 0.0583 -0.1182 19 N1 2px 0.0054 0.0081 0.0097 0.0918 0.3631 0.5015 -0.9749 0.3290 0.3316 0.6136 20 N1 2px 0.0491 0.0927 0.0073 0.1760 -0.1963 -0.7562 -0.9614 0.1970 0.9726 1.5283 21 N1 2py -0.0140 0.0346 0.0180 0.2462 -0.2390 0.1262 0.5633 0.2218 0.8017 -0.4519 22 N1 2py -0.0532 0.0573 0.0157 0.1608 -0.9500 0.1201 0.5397 -0.5804 0.3989 0.2106 23 N1 2pz 0.0047 0.0083 0.0067 0.1533 0.6016 -0.6218 0.0037 -0.2371 -1.0042 -0.0329 24 N1 2pz -0.0742 0.1691 0.0299 0.4781 -0.6308 0.8441 0.0063 -0.4547 -2.0153 -0.3526 25 N2 2py -0.0039 0.0171 0.0015 0.0424 -0.4109 -0.3525 -0.5798 -0.1802 0.1079 -0.7463 26 N2 2py 0.0180 0.0232 0.0113 -0.0827 -0.2757 0.7344 -0.5447 -0.4649 -0.6411 -1.2270 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0003 -0.0210 0.0536 -0.1977 1.7488 0.1498 2 FE 2py 0.0001 0.0257 0.0064 -0.0608 1.2122 0.1110 3 FE 2py -0.0012 -0.0989 0.0532 -0.1106 -0.7445 -0.0836 4 FE 2py 0.0091 0.9838 -0.3160 0.9449 0.9158 0.3778 5 FE 2py 0.0188 -0.6249 -0.7067 0.4233 -0.2003 5.9242 6 FE 3d2- -0.0002 -0.0191 -0.0002 0.0122 -0.0015 0.0080 7 FE 3d2- 0.0003 0.0989 -0.0347 -0.0940 0.0055 -0.0385 8 FE 3d2- -0.0142 -0.4865 2.5568 0.3376 -0.1906 -1.0565 9 FE 3d1- 0.0004 -0.0249 -0.0100 0.0034 0.0039 -0.0022 10 FE 3d1- -0.0030 0.1204 0.1320 -0.0284 -0.0257 -0.0013 11 FE 3d1- 0.0063 -1.0774 -1.8658 -1.4968 -0.3416 -1.2606 12 FE 4f3- -0.0443 0.0006 0.0006 0.0020 -0.0015 -0.0019 13 FE 4f2- 0.0005 0.0181 0.0118 0.0074 0.0048 -0.0126 14 FE 4f1- -0.0002 0.0168 -0.0178 -0.0043 0.0052 -0.0041 15 O23 2pz -0.0019 -0.0377 0.0620 -0.0726 -0.0092 0.0088 16 O23 2pz 0.0070 0.2301 -0.3469 0.5263 0.1854 -0.0644 17 O23 2pz 0.0111 0.1601 -1.1912 -1.5590 0.0711 2.5287 18 N1 1s -0.0213 2.0102 0.1465 0.2768 0.0030 0.5123 19 N1 2px -1.0935 0.1008 0.7223 0.0386 -0.0041 0.0558 20 N1 2px 1.5332 0.0805 -2.1407 -0.1862 0.1319 -0.3964 21 N1 2py 0.6267 0.0631 -0.0108 0.7872 0.0799 0.1763 22 N1 2py -0.8829 0.4434 0.1916 -1.7239 -0.0807 -1.1106 23 N1 2pz 0.0000 0.3883 -0.6027 -0.8105 -0.0637 0.1417 24 N1 2pz -0.0051 -0.0416 1.7787 2.1512 0.3741 -0.9590 25 N2 2py -0.6332 -0.0732 -0.6328 0.3568 0.0428 0.0418 26 N2 2py 0.8753 0.1806 1.9522 -0.6942 -0.1530 -0.2163 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4892 0.4819 0.9662 1.8254 3.6477 0.1252 0.0625 2px 4.2615 0.0000 0.0000 1.5223 3.6511 1.1536 2.4006 2pz 4.7719 0.0000 0.0000 1.6478 3.3097 2.4444 1.2193 3d0 1.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.7509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.7544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2704 0.0000 0.0000 1.9165 3.2459 3.5854 -0.0339 3d2- 2.1492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8284 0.4819 0.9662 6.9119 13.8544 7.3086 3.6485 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.02420826 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.02307442 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.60623766 0.00000000 0.00000000 -214.72289097 0.00000000 -452.86745554 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.56010866 0.00000000 0.00000000 -30.68511939 0.00000000 3.93034282 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.18893560 0.00000000 0.00000000 119.01395563 0.00000000 -238.20289123 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.18272038 0.00000000 0.00000000 -17.37023647 0.00000000 34.55295685 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00013527 0.00016403 -0.00035378 0.00020364 -0.00012138 VJTIP -0.00000408 0.00000538 -0.00000422 0.00000398 0.00000106 VJTIM -0.00134929 0.00139019 -0.00133640 0.00137051 0.00007501 ATVX 0.00002845 -0.00016511 0.00011591 -0.00017545 -0.00019620 AIVX -0.00016000 0.00013889 -0.00010829 0.00012393 -0.00000546 VJAIP 0.00000903 -0.00001168 0.00001518 0.00000761 0.00002014 VJAIM -0.00000922 -0.00000971 0.00000285 0.00000626 -0.00000981 BVATP -0.00009997 0.00011562 -0.00010038 0.00011620 0.00003147 BVATM 0.00024570 -0.00024244 0.00024545 -0.00024442 0.00000429 BJATP 0.00000176 0.00001006 -0.00000231 -0.00000839 0.00000113 BJATM 0.00001797 0.00001060 0.00000550 -0.00000953 0.00002455 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00145491 0.00140585 -0.00152049 0.00139434 -0.00017522 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00012587 0.00008445 -0.00053288 0.00009464 -0.00022792 VJTIP 0.00003982 0.00001790 0.00004363 0.00001572 0.00011707 VJTIM -0.00146304 0.00157446 -0.00155502 0.00155411 0.00011050 ATVX 0.00047569 -0.00024537 -0.00007089 -0.00022506 -0.00006564 AIVX -0.00037468 0.00015564 -0.00052992 0.00013149 -0.00061747 VJAIP -0.00048456 0.00000203 0.00029908 -0.00000361 -0.00018706 VJAIM -0.00039938 0.00000179 0.00022208 -0.00000304 -0.00017855 BVATP -0.00011093 0.00013810 -0.00010782 0.00013629 0.00005564 BVATM 0.00027096 -0.00029369 0.00023870 -0.00029447 -0.00007849 BJATP 0.00034655 -0.00000191 -0.00018347 0.00000248 0.00016365 BJATM 0.00029007 -0.00000183 -0.00021447 0.00000238 0.00007615 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00128364 0.00143157 -0.00239097 0.00141094 -0.00083210 ******************************************************************************** Single-state initialization phase begins for state 3 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6856 -3.1257 -3.1134 -1.5559 -1.5312 -0.9719 -0.9093 -0.8264 -0.8001 -0.7513 1 FE 1s 0.6130 -0.0010 -0.0001 -0.0385 -0.0096 -0.0809 0.0075 -0.0533 0.0038 -0.0009 2 FE 1s 1.0869 -0.0025 -0.0003 -0.0803 -0.0200 -0.1741 0.0160 -0.0964 0.0070 -0.0017 3 FE 1s 0.7211 0.0004 0.0004 -0.0646 -0.0163 -0.1413 0.0142 -0.1652 0.0119 -0.0033 4 FE 1s 0.0238 0.0030 0.0008 0.1681 0.0420 0.2410 -0.0210 0.0392 -0.0036 -0.0007 5 FE 1s -0.0081 -0.0024 -0.0008 -0.0134 -0.0030 -0.0565 0.0042 0.0251 -0.0015 0.0014 6 FE 1s 0.0007 -0.0001 0.0000 -0.0039 -0.0010 0.0118 -0.0016 0.0472 -0.0034 0.0010 7 FE 2px 0.0000 -0.0371 0.1535 0.0023 -0.0087 0.0011 0.0126 -0.0008 -0.0115 0.0052 8 FE 2px -0.0002 -0.2461 1.0182 0.0160 -0.0612 0.0079 0.0900 -0.0058 -0.0824 0.0373 9 FE 2px -0.0002 -0.1294 0.5355 0.0050 -0.0190 0.0025 0.0298 -0.0053 -0.0638 0.0523 10 FE 2px 0.0000 -0.0015 0.0049 -0.0117 0.0455 -0.0056 -0.0715 0.0081 0.1059 -0.0657 11 FE 2px 0.0002 0.0000 0.0002 0.0007 -0.0028 0.0003 0.0006 0.0205 0.2120 -0.2218 12 FE 2pz -0.0001 -0.1528 -0.0369 0.0097 0.0024 0.0151 -0.0011 -0.0167 0.0012 -0.0004 13 FE 2pz -0.0005 -1.0134 -0.2449 0.0675 0.0167 0.1078 -0.0080 -0.1191 0.0083 -0.0028 14 FE 2pz 0.0007 -0.5382 -0.1302 0.0266 0.0066 0.0307 -0.0016 -0.1043 0.0076 -0.0024 15 FE 2pz -0.0010 -0.0055 -0.0010 -0.0630 -0.0159 -0.0425 0.0006 0.2923 -0.0213 0.0063 16 FE 2pz 0.0010 0.0026 0.0007 0.0102 0.0025 0.0428 -0.0056 0.1795 -0.0134 0.0037 17 FE 3d0 0.0025 0.0017 0.0004 0.0023 0.0008 0.0417 -0.0046 -0.0074 -0.0017 -0.0007 18 FE 3d0 0.0019 0.0046 0.0011 0.0049 0.0013 0.0312 -0.0033 0.0133 -0.0020 0.0001 19 FE 3d0 0.0002 -0.0077 -0.0023 0.0106 0.0029 -0.0004 -0.0004 0.0268 -0.0016 0.0010 20 FE 3d1+ 0.0001 -0.0004 0.0018 0.0088 -0.0332 0.0118 0.1337 0.0070 0.0494 -0.0882 21 FE 3d1+ 0.0000 -0.0001 0.0010 0.0078 -0.0297 0.0058 0.0669 0.0074 0.0614 -0.0929 22 FE 3d1+ 0.0001 -0.0002 0.0015 -0.0003 0.0006 0.0024 0.0318 0.0136 0.1381 -0.1486 23 FE 3d2+ 0.0001 0.0003 -0.0012 -0.0056 0.0215 -0.0041 -0.0482 -0.0070 -0.1001 -0.0358 24 FE 3d2+ 0.0007 0.0001 -0.0006 -0.0048 0.0171 -0.0027 -0.0198 -0.0071 -0.0860 -0.0089 25 FE 3d2+ -0.0004 -0.0004 0.0014 -0.0020 0.0075 -0.0047 -0.0502 -0.0163 -0.1651 0.1530 26 FE 4f0 -0.0003 -0.0009 -0.0002 0.0010 0.0002 -0.0001 0.0001 -0.0008 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0003 0.0010 -0.0003 0.0010 -0.0004 -0.0034 -0.0006 0.0003 -0.0001 28 FE 4f2+ -0.0001 -0.0002 -0.0005 0.0005 -0.0017 0.0004 0.0022 0.0009 0.0012 0.0039 29 FE 4f3+ -0.0001 0.0002 0.0005 0.0012 0.0003 0.0007 -0.0001 -0.0010 0.0001 0.0000 30 H1 1s 0.0003 0.0005 0.0000 0.0396 0.1124 -0.1103 0.2003 0.0267 0.0078 0.0453 31 H1 1s -0.0004 0.0009 -0.0003 -0.0028 0.0115 -0.0416 0.0861 0.0574 0.0854 -0.0532 32 H2 1s 0.0003 0.0009 0.0004 0.1515 -0.0632 -0.2714 -0.1677 0.0480 -0.0121 -0.0426 33 H2 1s -0.0012 0.0011 0.0009 0.0028 -0.0113 -0.1048 -0.0746 0.0886 -0.0952 0.0574 34 O1 1s -0.0004 -0.0019 -0.0042 -0.1539 -0.4121 -0.0018 0.0552 0.0289 0.0258 0.0110 35 O1 1s -0.0003 0.0024 0.0068 0.1745 0.4827 0.0102 -0.0973 -0.0285 0.0101 -0.1048 36 O1 2px -0.0003 -0.0021 -0.0043 0.0055 0.0338 -0.2293 0.4171 0.0657 0.0260 0.0822 37 O1 2px 0.0000 -0.0031 -0.0031 0.0043 0.0059 -0.1833 0.3457 0.0265 -0.0083 0.0967 38 O1 2px 0.0017 -0.0002 -0.0002 0.0190 0.0182 -0.0101 0.0609 -0.0355 -0.1005 0.1070 39 O23 1s -0.0013 -0.0070 0.0024 -0.5758 0.2256 -0.0165 -0.0526 0.0498 -0.0312 -0.0087 40 O23 1s 0.0000 0.0086 -0.0037 0.6650 -0.2688 0.0450 0.0918 -0.0624 -0.0046 0.1018 41 O23 2px 0.0007 0.0033 0.0000 -0.0174 0.0174 0.2748 0.0674 -0.0400 0.4610 0.5789 42 O23 2px 0.0004 0.0032 0.0026 -0.0053 0.0026 0.2220 0.0624 -0.0117 0.3472 0.5151 43 O23 2px -0.0020 0.0003 0.0003 -0.0241 0.0022 0.0155 0.0039 0.0053 -0.1856 0.3385 44 O23 2py 0.0011 0.0063 -0.0025 -0.0263 0.0167 0.4926 0.3642 -0.1117 -0.2236 -0.2462 45 O23 2py 0.0005 0.0070 -0.0017 -0.0079 0.0000 0.3970 0.2998 -0.0513 -0.2059 -0.1890 46 O23 2py -0.0028 0.0006 -0.0002 -0.0407 0.0005 0.0319 0.0618 0.0473 -0.0151 -0.0695 47 N1 1s 0.0021 -0.0026 0.0010 0.0041 0.0002 0.0261 0.0044 0.1595 0.0716 -0.0721 48 N1 2px 0.0000 0.0018 -0.0004 -0.0063 -0.0001 -0.0593 -0.0112 -0.3823 -0.1777 0.1724 49 N1 2px -0.0011 0.0017 -0.0029 -0.0002 -0.0144 -0.0425 -0.0033 -0.3298 -0.3070 0.2989 50 N1 2py -0.0001 0.0032 -0.0010 -0.0103 -0.0022 -0.1025 -0.0188 -0.6630 -0.3186 0.3183 51 N1 2py -0.0018 0.0019 -0.0008 -0.0075 0.0025 -0.0758 -0.0306 -0.5531 -0.3457 0.3229 52 N1 2pz 0.0000 0.0024 -0.0009 -0.0093 -0.0019 -0.0844 -0.0142 -0.5308 -0.2676 0.2553 53 N1 2pz -0.0022 0.0065 0.0000 -0.0054 -0.0019 -0.0820 -0.0182 -0.6536 -0.2758 0.2930 54 N2 1s 0.0010 -0.0007 -0.0018 0.0017 0.0014 0.0118 -0.0104 0.0681 -0.0881 0.0771 55 N2 2px -0.0004 -0.0012 -0.0023 0.0053 0.0030 0.0531 -0.0497 0.3238 -0.4439 0.3860 56 N2 2px 0.0004 -0.0004 -0.0027 0.0043 -0.0017 0.0371 -0.0497 0.2527 -0.5185 0.4495 57 N2 2pz 0.0003 0.0007 0.0017 -0.0043 -0.0019 -0.0381 0.0337 -0.2228 0.3222 -0.2719 58 N2 2pz -0.0007 0.0027 0.0025 -0.0027 -0.0007 -0.0365 0.0395 -0.2811 0.3435 -0.3140 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0108 -0.7677 -1.0336 -0.1872 -0.1546 -0.1427 -0.0897 -0.0707 -0.0411 -0.0118 1 FE 1s -0.0028 0.0004 0.0017 -0.0357 -0.0005 0.0165 -0.0546 0.0017 -0.0005 0.0038 2 FE 1s -0.0053 0.0009 0.0033 -0.0841 -0.0008 0.0280 -0.1243 0.0038 -0.0015 0.0081 3 FE 1s -0.0071 0.0001 0.0036 -0.0592 -0.0023 0.0671 -0.1136 0.0031 0.0004 0.0088 4 FE 1s 0.0579 -0.0026 -0.0292 0.5413 0.0086 -0.1319 1.0576 -0.0078 -0.0015 -1.2846 5 FE 1s -0.0106 0.0009 0.0054 0.0567 -0.0176 0.7978 2.6002 -0.0766 0.0659 -0.2094 6 FE 1s -0.0028 0.0000 0.0014 0.9379 0.0001 -0.4331 -1.7762 0.0391 -0.0271 0.3665 7 FE 2px 0.0007 -0.0021 0.0015 0.0001 0.0055 0.0001 0.0002 0.0048 0.0017 0.0007 8 FE 2px 0.0054 -0.0151 0.0109 0.0005 0.0402 0.0008 0.0012 0.0351 0.0126 0.0049 9 FE 2px 0.0003 0.0123 0.0006 -0.0001 -0.0186 -0.0010 0.0008 0.0273 0.0141 0.0025 10 FE 2px -0.0077 -0.0127 -0.0155 -0.0004 0.5464 0.0288 -0.0326 -1.0325 0.1522 -0.0429 11 FE 2px 0.0070 -0.0756 0.0132 -0.0041 -1.8994 -0.0781 0.0556 1.4035 -0.7584 0.1432 12 FE 2pz 0.0018 0.0000 -0.0009 0.0004 0.0003 -0.0054 0.0034 0.0000 0.0001 -0.0105 13 FE 2pz 0.0132 0.0001 -0.0065 0.0026 0.0020 -0.0394 0.0245 0.0002 0.0007 -0.0768 14 FE 2pz 0.0038 -0.0001 -0.0019 0.0469 -0.0006 0.0202 0.0714 -0.0020 0.0017 -0.0278 15 FE 2pz -0.0303 0.0003 0.0150 -0.4328 0.0112 -0.4517 -0.7130 0.0084 -0.0237 1.1218 16 FE 2pz 0.0130 -0.0001 -0.0066 0.4339 -0.0797 2.3164 0.5430 0.0240 0.0596 -3.0951 17 FE 3d0 1.0656 -0.0025 -0.5391 -0.0226 0.0008 -0.0298 -0.0321 0.0004 0.0041 -0.1124 18 FE 3d0 0.3608 0.0003 -0.1812 -0.0183 0.0001 -0.0071 -0.0312 0.0010 0.0016 -0.1354 19 FE 3d0 0.0358 0.0004 -0.0174 0.0946 0.0113 -0.3614 0.3523 -0.0187 -0.0216 1.4544 20 FE 3d1+ -0.3566 0.9664 -0.7099 -0.0011 0.0093 0.0009 -0.0032 -0.0436 0.0945 0.0044 21 FE 3d1+ -0.1074 0.2827 -0.2139 0.0011 -0.0326 -0.0019 0.0029 0.0469 0.0274 0.0037 22 FE 3d1+ 0.0103 -0.0981 0.0208 0.0037 0.2568 0.0078 0.0050 0.1911 -0.1197 -0.0436 23 FE 3d2+ -0.4280 -0.8110 -0.8451 0.0006 0.0259 0.0005 0.0016 0.0640 0.0452 0.0047 24 FE 3d2+ -0.1312 -0.2407 -0.2565 -0.0006 0.0176 0.0014 -0.0020 -0.0344 0.0540 0.0053 25 FE 3d2+ -0.0094 0.1241 -0.0180 0.0025 -0.0893 -0.0098 0.0239 0.9226 -0.4348 -0.0616 26 FE 4f0 -0.0021 -0.0002 0.0012 -0.0008 0.0000 0.0007 -0.0014 0.0006 0.0004 0.0041 27 FE 4f1+ 0.0002 0.0002 0.0003 0.0000 0.0001 0.0000 0.0000 -0.0014 -0.0003 0.0005 28 FE 4f2+ -0.0002 -0.0009 -0.0002 0.0001 0.0000 -0.0002 -0.0001 -0.0011 -0.0026 -0.0008 29 FE 4f3+ -0.0002 0.0000 0.0001 -0.0004 -0.0001 0.0010 -0.0005 -0.0004 -0.0004 0.0012 30 H1 1s 0.0243 -0.0343 0.0026 0.0146 -0.0028 -0.0219 0.0403 -0.0371 0.0455 -0.0041 31 H1 1s 0.0123 -0.0617 0.0099 -0.0616 -0.0759 0.0263 -0.1688 0.3744 -0.2619 -0.1159 32 H2 1s 0.0304 0.0343 -0.0301 0.0309 0.0062 -0.0452 0.0863 0.0351 -0.0477 -0.0141 33 H2 1s 0.0049 0.0620 -0.0186 -0.1243 0.0753 0.0623 -0.3602 -0.3457 0.2430 -0.2639 34 O1 1s 0.0091 -0.0626 0.0045 0.0394 -0.0362 -0.0404 0.0580 -0.0500 0.0349 -0.0313 35 O1 1s -0.0300 0.1024 0.0082 -0.1256 0.2002 0.1315 -0.2231 0.0473 -0.0315 0.0584 36 O1 2px 0.0340 -0.0776 0.0061 -0.0246 0.0599 0.0232 -0.0253 0.1042 -0.1049 -0.0236 37 O1 2px 0.0442 -0.0896 0.0022 0.0060 0.1174 0.0535 0.0160 0.0648 -0.1437 -0.0046 38 O1 2px 0.0167 0.0004 -0.0075 0.2438 0.4429 -0.0729 0.6649 -1.8487 1.3989 -0.1098 39 O23 1s 0.0071 0.0626 -0.0128 0.0816 0.0415 -0.0791 0.1226 0.0451 -0.0321 -0.0561 40 O23 1s -0.0519 -0.1019 0.0329 -0.2600 -0.2164 0.2463 -0.4575 -0.0276 0.0252 0.1046 41 O23 2px -0.0746 -0.0502 -0.0892 0.0268 0.1092 -0.0180 0.0286 -0.0578 -0.1217 0.0262 42 O23 2px -0.0849 -0.0486 -0.0847 -0.0035 0.0756 -0.0479 -0.0128 -0.0968 -0.1801 0.0046 43 O23 2px -0.0337 0.0928 -0.0249 -0.2514 0.7408 0.1321 -0.7474 -0.3269 0.9160 -0.0664 44 O23 2py -0.0020 -0.0604 0.1014 0.0458 0.0102 -0.0393 0.0549 0.1528 -0.0565 0.0279 45 O23 2py -0.0185 -0.0747 0.1110 -0.0059 0.1003 -0.0846 -0.0175 0.1367 -0.0745 -0.0207 46 O23 2py -0.0186 -0.0526 0.0341 -0.4444 0.0606 0.1896 -1.3095 -1.8862 1.0766 0.1800 47 N1 1s 0.0023 -0.0189 0.0048 -0.0612 0.0228 -0.0313 -0.0723 0.0069 0.0104 -0.0287 48 N1 2px -0.0134 0.0549 -0.0203 0.0397 -0.1095 -0.0432 0.0822 -0.2031 -0.2605 -0.0851 49 N1 2px 0.0012 0.1191 -0.0199 -0.0059 -0.0133 -0.2062 0.1207 -0.9724 -0.6167 -0.1009 50 N1 2py -0.0104 0.1011 -0.0103 0.0702 0.0446 -0.0677 0.1460 0.0927 0.2514 -0.0775 51 N1 2py 0.0000 0.1595 -0.0390 -0.0047 0.1895 -0.3579 0.2454 0.4779 0.6124 0.0146 52 N1 2pz 0.0040 0.0820 -0.0257 0.0867 0.0056 0.1645 0.1498 -0.1044 -0.1235 0.4069 53 N1 2pz -0.0263 0.1338 -0.0144 0.0543 0.0806 0.1641 0.1566 -0.3136 -0.3505 1.0469 54 N2 1s -0.0026 0.0189 -0.0047 -0.0306 -0.0205 -0.0166 -0.0358 -0.0029 -0.0130 -0.0164 55 N2 2px -0.0092 0.1152 -0.0226 -0.0411 -0.0199 0.0379 -0.0856 -0.0125 0.0770 0.0307 56 N2 2px -0.0272 0.1982 -0.0301 0.0041 0.1387 0.2114 -0.1441 -0.0556 0.2089 -0.0730 57 N2 2pz 0.0170 -0.0820 0.0155 0.0432 -0.0138 0.0790 0.0769 0.0960 0.1127 0.1919 58 N2 2pz 0.0039 -0.1342 0.0259 0.0256 -0.0877 0.0682 0.0855 0.2979 0.3190 0.4870 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0091 0.0046 0.0533 0.0552 0.1258 0.1462 0.1834 0.2101 0.2202 0.2877 1 FE 1s 0.0004 -0.0075 -0.0079 0.1770 0.0012 -0.0114 0.0192 -0.0002 -0.0026 0.0012 2 FE 1s 0.0010 0.0162 -0.0153 0.3496 0.0051 -0.0723 0.0304 0.0005 -0.0052 0.0030 3 FE 1s 0.0011 -0.1464 -0.0290 0.6153 -0.0086 0.1914 0.0972 -0.0043 -0.0090 0.0016 4 FE 1s -0.1000 3.4054 0.2530 -4.2811 0.3249 -6.1280 1.4566 0.1279 -0.0193 0.0194 5 FE 1s -0.0082 -2.0959 -0.1661 3.3330 -0.1000 1.9754 -0.9406 -0.0403 0.0240 -0.0070 6 FE 1s 0.0243 0.1214 0.0227 -0.6149 -0.0208 0.2882 0.2488 -0.0031 -0.0042 -0.0014 7 FE 2px -0.0098 0.0002 -0.0032 -0.0001 -0.0276 -0.0012 -0.0004 0.0078 0.0006 0.0171 8 FE 2px -0.0713 0.0013 -0.0234 -0.0006 -0.2027 -0.0086 -0.0028 0.0574 0.0045 0.1263 9 FE 2px -0.0253 -0.0004 0.0107 0.0005 -0.1555 -0.0095 -0.0010 0.0539 0.0524 0.0821 10 FE 2px 0.5752 0.0044 0.0397 -0.0093 2.4497 0.1446 0.0133 -0.8175 -1.1127 0.1227 11 FE 2px -2.1048 -0.0056 -1.4541 -0.0476 0.0320 -0.0248 0.0125 0.0436 0.8230 -1.5196 12 FE 2pz -0.0009 0.0144 0.0000 0.0051 -0.0018 0.0297 0.0018 -0.0002 0.0007 -0.0001 13 FE 2pz -0.0069 0.1051 0.0000 0.0376 -0.0131 0.2176 0.0136 -0.0018 0.0051 -0.0005 14 FE 2pz -0.0019 0.0025 -0.0016 0.0408 -0.0072 0.1489 -0.0328 -0.0020 0.0049 -0.0020 15 FE 2pz 0.0889 -1.0882 0.0176 -0.9946 0.0342 -0.5341 -0.8193 -0.0151 -0.0320 0.0047 16 FE 2pz -0.2388 1.2408 0.0230 0.4462 0.0435 -0.6013 -0.0028 0.0132 0.0008 0.0007 17 FE 3d0 -0.0096 -0.1109 -0.0014 0.0552 0.0044 -0.1060 0.1499 0.0023 -0.0048 0.0009 18 FE 3d0 -0.0111 -0.0019 0.0069 -0.0874 0.0055 -0.1199 0.2344 0.0059 -0.0088 -0.0004 19 FE 3d0 0.1299 -0.1636 -0.0798 1.1089 -0.0360 1.2353 -4.3821 -0.0642 0.1146 -0.0002 20 FE 3d1+ -0.0379 0.0010 -0.0161 0.0033 -0.0704 -0.0072 0.0024 -0.0657 0.0889 -0.0881 21 FE 3d1+ -0.0335 0.0012 -0.0262 -0.0099 0.0982 0.0029 0.0012 -0.1324 0.0562 -0.0623 22 FE 3d1+ 0.6458 -0.0182 0.9303 0.0378 0.0904 0.0416 -0.0164 2.0921 0.3092 1.3789 23 FE 3d2+ -0.0471 0.0004 -0.0379 -0.0034 0.0405 -0.0003 0.0028 -0.1604 0.0340 0.0789 24 FE 3d2+ -0.0541 0.0025 -0.0666 0.0016 -0.0650 -0.0034 -0.0004 -0.1586 -0.0563 0.0487 25 FE 3d2+ 0.8966 -0.0185 0.9671 0.0452 0.1899 0.0511 -0.0430 3.2005 -0.4753 -2.0647 26 FE 4f0 -0.0002 -0.0015 0.0001 0.0036 0.0010 -0.0015 -0.0010 0.0000 0.0000 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0034 -0.0006 -0.0015 0.0000 0.0004 0.0009 0.0055 0.0021 28 FE 4f2+ 0.0021 -0.0005 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0027 -0.0038 -0.0054 29 FE 4f3+ 0.0007 0.0021 -0.0001 0.0008 -0.0001 -0.0061 0.0021 -0.0007 0.0001 0.0004 30 H1 1s -0.0081 0.0709 0.0426 -0.0583 0.0104 0.0747 -0.0362 -0.0115 0.1764 -0.0235 31 H1 1s -0.1852 0.1874 0.0826 -0.4387 0.1795 0.8178 -0.1476 0.1389 2.3457 -0.7494 32 H2 1s 0.0070 0.1452 -0.0335 -0.1239 -0.0215 0.1567 -0.0833 0.0065 -0.1736 0.0212 33 H2 1s 0.1506 0.4405 -0.0284 -0.9095 -0.3048 1.6937 -0.4096 -0.2026 -2.3508 0.7299 34 O1 1s 0.0409 0.0204 0.0353 -0.0698 0.0458 0.0723 0.0260 -0.0227 0.0382 -0.0767 35 O1 1s -0.0909 -0.0500 -0.1162 0.2667 -0.5241 -0.6493 -0.0816 0.0864 -0.3502 1.1375 36 O1 2px 0.0108 -0.0840 -0.0679 -0.0704 0.0239 0.0231 0.0212 -0.0573 -0.2182 0.0463 37 O1 2px 0.0474 -0.1769 -0.1674 -0.0254 0.0996 0.0260 -0.0502 -0.2213 -0.7118 0.0137 38 O1 2px 0.7584 0.8828 0.7553 0.4429 -0.3085 -1.2826 -0.3513 -0.5203 -2.0374 2.1362 39 O23 1s -0.0493 0.0405 -0.0244 -0.1459 -0.0602 0.1417 0.0488 0.0208 -0.0344 0.0754 40 O23 1s 0.1082 -0.1089 0.0793 0.5588 0.6305 -1.2351 -0.1289 -0.0603 0.3265 -1.1163 41 O23 2px -0.1293 0.0838 -0.1557 0.0610 -0.0163 -0.0182 -0.0282 0.2104 -0.1050 0.0806 42 O23 2px -0.2030 0.1816 -0.3232 0.0047 0.0596 0.0006 0.0317 0.5398 -0.2974 0.0536 43 O23 2px 2.4496 -0.8438 2.9920 -0.3095 -1.1626 1.2957 0.2646 1.3817 -1.7499 1.1220 44 O23 2py 0.0944 0.1435 0.0014 0.1173 0.0467 -0.0342 -0.0407 -0.1926 -0.2020 0.0091 45 O23 2py 0.1716 0.3134 -0.0056 0.0314 0.0913 -0.0164 0.0700 -0.5749 -0.6809 -0.0132 46 O23 2py -0.5372 -1.4209 -0.8347 -0.7865 0.0479 2.2647 0.5491 -1.4763 -1.3904 1.7886 47 N1 1s -0.0203 0.1035 -0.0287 0.0747 -0.0643 0.0329 0.0353 0.0077 -0.0062 -0.0726 48 N1 2px 0.3577 -0.0848 -0.1496 -0.1239 -0.1598 -0.0531 -0.0696 -0.1398 0.1069 0.0305 49 N1 2px 1.0095 -0.2310 -0.7775 -0.4482 -0.5950 -0.4105 -0.9548 -1.8697 0.6683 1.0135 50 N1 2py 0.0198 -0.1414 -0.0484 -0.2065 0.1225 -0.0629 -0.1278 0.0993 -0.0727 -0.1004 51 N1 2py 0.3287 -0.4029 0.1695 -0.7121 1.2775 -0.5076 -1.7188 1.3284 -0.3198 -0.0471 52 N1 2pz -0.0596 -0.0106 0.2354 -0.2072 -0.0318 -0.0030 0.2842 -0.0548 -0.1040 -0.1423 53 N1 2pz -0.2092 -0.1776 0.9228 -1.2985 0.4326 -0.6217 2.4247 -0.7078 -0.3820 0.0906 54 N2 1s 0.0164 0.0505 0.0258 0.0386 0.0617 0.0223 0.0190 -0.0074 0.0072 0.0734 55 N2 2px 0.2058 0.0848 -0.1311 0.1109 0.0191 0.0419 0.0738 0.0171 -0.0144 -0.0680 56 N2 2px 0.7796 0.2337 -0.2860 0.3905 0.7307 0.3973 0.9950 0.2365 0.0201 0.4617 57 N2 2pz 0.1061 -0.0023 -0.2273 -0.1187 0.0258 0.0014 0.1449 0.0596 0.0990 0.1395 58 N2 2pz 0.3181 -0.0768 -0.8462 -0.7013 -0.4175 -0.3402 1.2092 0.7611 0.2980 -0.0901 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3392 0.6508 0.7798 0.8375 0.9088 1.1461 1.1948 1.2346 1.2773 1 FE 1s 0.1185 0.0446 0.0007 0.0019 0.0002 -0.0008 -0.0133 -0.0003 -0.0012 2 FE 1s 0.2273 0.1863 0.0053 0.0703 0.0035 -0.0057 -0.0316 -0.0013 -0.0065 3 FE 1s 0.4871 -0.2387 -0.0127 -0.2724 -0.0121 0.0106 -0.0571 0.0022 0.0107 4 FE 1s -3.6496 2.3080 0.0524 0.0071 -0.0095 0.0133 1.8857 -0.0287 -0.0283 5 FE 1s -0.2208 -0.4390 -0.0116 -0.0226 -0.0014 0.0234 0.4510 0.0066 0.0424 6 FE 1s 0.3136 -0.2130 -0.0031 -0.0001 0.0009 -0.0071 -0.2443 -0.0008 -0.0118 7 FE 2px -0.0001 0.0006 -0.0268 0.0010 -0.0140 -0.0122 -0.0001 -0.0148 0.0034 8 FE 2px -0.0008 0.0048 -0.2018 0.0073 -0.1058 -0.0932 -0.0005 -0.1139 0.0266 9 FE 2px 0.0028 -0.0042 0.1226 -0.0041 0.0506 0.0964 -0.0002 0.0856 -0.0083 10 FE 2px -0.0261 0.0073 -0.0754 -0.0017 0.0861 -0.8479 0.0014 0.0218 0.3748 11 FE 2px 0.0095 -0.0081 0.6117 -0.0395 0.6327 0.4562 0.0155 0.3107 -0.7200 12 FE 2pz -0.0186 0.0384 0.0006 -0.0025 -0.0003 -0.0003 -0.0057 0.0000 -0.0001 13 FE 2pz -0.1371 0.2880 0.0042 -0.0191 -0.0024 -0.0022 -0.0438 -0.0002 -0.0004 14 FE 2pz -0.1809 -0.1394 0.0009 0.1233 0.0071 0.0018 0.0447 0.0007 -0.0009 15 FE 2pz 2.6404 -0.0607 -0.0106 -0.0963 -0.0016 -0.0170 -0.9311 0.0072 -0.0022 16 FE 2pz -0.3292 -0.5163 -0.0147 -0.7472 -0.0348 0.0030 0.1072 0.0151 0.0445 17 FE 3d0 0.0346 -0.2266 0.0059 0.8570 0.0427 0.0020 0.1076 -0.0012 0.0057 18 FE 3d0 0.1486 0.3512 -0.0135 -1.5569 -0.0754 -0.0015 -0.1279 0.0007 -0.0101 19 FE 3d0 -1.8216 -0.6374 0.0243 2.0255 0.0949 -0.0111 -0.2293 0.0215 0.0395 20 FE 3d1+ 0.0048 -0.0043 0.3419 0.0185 -0.4647 -0.5423 0.0200 0.0411 -0.1831 21 FE 3d1+ -0.0079 0.0124 -1.0237 -0.0282 0.8277 1.2920 -0.0442 -0.0787 0.3740 22 FE 3d1+ 0.0191 -0.0207 1.0806 0.0254 -0.7532 -0.1917 0.0153 0.4908 -0.1921 23 FE 3d2+ -0.0015 -0.0023 0.0577 0.0293 -0.6272 0.5080 -0.0202 0.1117 0.1573 24 FE 3d2+ 0.0013 0.0033 0.1486 -0.0738 1.4242 -1.1808 0.0469 -0.2502 -0.3832 25 FE 3d2+ 0.0077 0.0019 -0.5687 0.1136 -2.0374 0.7151 -0.0367 0.7469 0.2499 26 FE 4f0 0.0063 -0.0042 0.0005 0.0109 0.0008 0.0005 -0.0012 0.0006 -0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0028 0.0030 0.0000 0.0001 -0.0068 28 FE 4f2+ 0.0002 0.0000 -0.0006 0.0000 -0.0035 -0.0074 0.0001 -0.0060 0.0021 29 FE 4f3+ 0.0042 0.0003 -0.0003 -0.0014 0.0001 0.0001 0.0000 -0.0006 0.0001 30 H1 1s 0.0329 0.0804 0.1692 -0.0936 0.0310 -0.4061 0.7490 0.0653 0.7724 31 H1 1s 1.4847 -0.3340 -0.1519 0.1046 0.2343 1.1262 -1.3361 -0.0358 -1.5812 32 H2 1s 0.0583 0.1682 -0.1691 -0.1772 -0.0509 0.4619 1.5532 -0.0861 -0.7188 33 H2 1s 2.8707 -0.6677 0.1339 0.2438 -0.2046 -1.2192 -2.7979 0.0767 1.5308 34 O1 1s -0.0271 -0.0141 0.0186 0.0139 -0.0009 -0.1731 0.0236 -0.0154 0.0287 35 O1 1s -0.0556 -0.0423 0.2464 -0.1252 0.0783 -0.0535 0.2093 -0.0175 0.3375 36 O1 2px -0.2477 0.0870 0.0861 -0.0356 -0.0666 -0.0230 -0.2397 0.0644 -0.3727 37 O1 2px -0.7352 0.0363 0.1221 0.1005 0.0155 -0.5060 0.2283 -0.1430 0.2642 38 O1 2px -1.4785 0.2680 0.0102 0.1392 -0.0667 -1.0386 0.7732 -0.1401 1.1114 39 O23 1s -0.0574 -0.0279 -0.0177 0.0287 0.0025 0.1735 0.0365 0.0144 -0.0316 40 O23 1s -0.1010 -0.0684 -0.2561 -0.2266 -0.0954 0.0750 0.4476 0.0133 -0.3160 41 O23 2px 0.2465 -0.0875 -0.2290 0.0323 0.2149 -0.0378 0.2665 0.0451 -0.1586 42 O23 2px 0.7200 -0.0369 0.3415 -0.1000 -0.1973 -0.1409 -0.2368 0.0270 0.1116 43 O23 2px 1.4440 -0.2646 -0.6152 -0.0491 -1.5006 -0.4800 -0.8299 0.0062 0.9038 44 O23 2py 0.4253 -0.1590 0.2263 0.0717 -0.1946 0.0188 0.4563 0.0393 -0.3290 45 O23 2py 1.2368 -0.0533 -0.0720 -0.1821 0.1178 -0.5123 -0.4038 -0.1729 0.2633 46 O23 2py 2.4936 -0.4648 0.3341 -0.2789 0.7777 -0.9752 -1.3788 -0.1485 0.7075 47 N1 1s -0.0288 0.1317 -0.1206 0.0454 -0.0493 -0.0182 -0.0026 -0.0136 0.0115 48 N1 2px -0.0872 -0.5773 0.0231 -0.1504 0.2309 0.0128 -0.0194 1.3057 -0.7914 49 N1 2px 0.0334 0.5246 -0.7863 0.3722 0.2626 0.0212 -0.1272 -1.2463 0.6894 50 N1 2py -0.1524 -1.0079 0.6779 -0.2591 0.1572 0.3778 -0.0787 -1.0472 -0.0054 51 N1 2py 0.0598 0.8929 -0.7210 0.7028 -0.7031 -0.0772 -0.2091 0.8658 0.2916 52 N1 2pz -0.0784 -0.5134 0.3843 -0.2563 0.2061 0.2668 0.2157 0.5640 0.5550 53 N1 2pz 0.7651 1.4850 -0.7937 -0.0394 -0.1859 -0.1431 -0.0101 -0.5384 -0.2296 54 N2 1s -0.0143 0.0631 0.1244 0.0168 0.0524 0.0187 -0.0011 0.0133 -0.0133 55 N2 2px 0.0880 0.5663 0.6282 0.1202 0.2712 0.3430 0.0283 -0.2375 -0.3514 56 N2 2px -0.0397 -0.4952 -1.0580 -0.3409 -0.5299 -0.0440 0.1066 0.1079 0.5681 57 N2 2pz -0.0374 -0.2484 -0.3991 -0.1068 -0.2249 -0.2601 0.1177 -0.5368 -0.4598 58 N2 2pz 0.3987 0.7245 0.8199 -0.0474 0.1810 0.1423 0.0050 0.4944 0.1071 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1170 -1.5408 -0.9143 -0.7971 -0.7476 -0.7163 -1.0280 -1.0023 -0.1554 -0.0709 1 FE 2py -0.1580 -0.0091 0.0129 -0.0118 -0.0040 -0.0001 -0.0006 0.0026 0.0056 -0.0048 2 FE 2py -1.0480 -0.0639 0.0923 -0.0848 -0.0283 -0.0005 -0.0041 0.0187 0.0407 -0.0348 3 FE 2py -0.5505 -0.0197 0.0314 -0.0679 -0.0458 -0.0040 -0.0053 -0.0117 -0.0185 -0.0266 4 FE 2py -0.0050 0.0475 -0.0745 0.1129 0.0552 0.0030 0.0189 0.0038 0.5380 1.0386 5 FE 2py -0.0002 -0.0026 -0.0062 0.2318 0.2015 0.0209 0.0184 0.0684 -1.8903 -1.4546 6 FE 3d2- -0.0012 -0.0204 0.0436 0.0859 -0.0371 -0.0090 -1.2169 -0.3612 -0.0225 0.0549 7 FE 3d2- -0.0005 -0.0176 0.0189 0.0838 -0.0142 -0.0054 -0.3242 -0.0907 -0.0162 -0.0379 8 FE 3d2- 0.0012 -0.0078 0.0451 0.1804 0.1366 0.0133 0.0405 0.1073 0.0880 0.9288 9 FE 3d1- -0.0013 -0.0322 0.1216 0.0531 0.0776 0.0100 0.3420 -1.2282 0.0084 0.0414 10 FE 3d1- -0.0005 -0.0309 0.0644 0.0704 0.0878 0.0107 0.0933 -0.3125 -0.0334 -0.0473 11 FE 3d1- -0.0016 0.0008 0.0285 0.1504 0.1383 0.0148 0.0108 0.0936 0.2548 -0.1844 12 FE 4f3- 0.0019 0.0001 0.0000 0.0003 0.0008 -0.0034 0.0000 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0018 -0.0023 -0.0012 0.0038 0.0005 -0.0009 -0.0008 0.0000 -0.0009 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0002 -0.0004 -0.0002 0.0012 15 H2 1s -0.0003 -0.1710 -0.3311 -0.0131 0.0698 0.0097 -0.0035 -0.0578 0.0080 -0.0687 16 H2 1s -0.0013 -0.0206 -0.1385 -0.1636 -0.0837 -0.0067 -0.0215 -0.0950 0.1304 0.6376 17 O1 2py -0.0007 0.0037 -0.0639 0.2482 -0.3278 -0.4204 0.0714 -0.0244 0.0506 0.0702 18 O1 2py -0.0016 0.0011 -0.0487 0.1927 -0.2832 -0.3552 0.0698 -0.0289 0.0080 0.0835 19 O1 2py -0.0002 0.0007 -0.0099 -0.1093 -0.1663 -0.1073 -0.0078 -0.0578 0.3550 -0.3504 20 O23 1s -0.0067 0.6256 -0.0939 -0.0481 0.0183 0.0042 -0.0286 -0.0980 0.0675 -0.0883 21 O23 1s 0.0104 -0.7359 0.1687 -0.0264 -0.1715 -0.0244 0.0558 0.1469 -0.3594 0.0774 22 O23 2px 0.0039 0.0232 0.4035 -0.2277 0.3587 -0.5618 -0.0516 0.0870 0.0096 -0.1559 23 O23 2px 0.0032 0.0022 0.3327 -0.2076 0.2864 -0.4759 -0.0480 0.0978 0.0975 -0.1384 24 O23 2px 0.0001 0.0105 0.0630 -0.0109 0.0929 -0.1357 0.0053 0.0475 0.0643 1.9555 25 O23 2py 0.0054 0.0472 0.5636 0.1869 -0.3513 0.3036 0.0530 0.1018 0.1196 -0.1273 26 O23 2py 0.0019 0.0060 0.4719 0.0973 -0.3371 0.2519 0.0561 0.1118 0.1870 -0.0689 27 O23 2py -0.0001 0.0193 0.0884 -0.2173 -0.2480 0.0587 -0.0064 -0.0333 0.8087 2.6526 28 N1 1s -0.0028 -0.0015 0.0106 0.1545 0.1178 0.0115 0.0047 0.0318 0.0370 -0.0062 29 N1 2px 0.0019 0.0005 -0.0250 -0.3940 -0.2993 -0.0339 -0.0252 -0.0935 0.0424 -0.0906 30 N1 2px 0.0014 0.0043 -0.0324 -0.4129 -0.3005 -0.0258 -0.0314 -0.1438 0.1765 -0.4685 31 N1 2py 0.0031 0.0020 -0.0439 -0.6743 -0.5086 -0.0465 -0.0314 -0.1641 -0.0624 0.0847 32 N1 2py 0.0047 -0.0092 -0.0387 -0.8313 -0.6217 -0.0615 -0.0637 -0.2716 0.1829 0.4008 33 N1 2pz 0.0027 0.0007 -0.0332 -0.5674 -0.4145 -0.0394 -0.0235 -0.1366 0.0193 0.1659 34 N1 2pz 0.0032 -0.0009 -0.0399 -0.6017 -0.4815 -0.0481 -0.0488 -0.2073 0.1474 0.5138 35 N2 2py -0.0001 0.0006 -0.0003 0.0035 0.0059 -0.0020 0.0061 -0.0011 -0.0658 0.1173 36 N2 2py 0.0013 -0.0084 0.0088 -0.0583 -0.0518 -0.0038 -0.0047 -0.0113 -0.0555 0.5944 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0417 -0.0097 -0.0018 0.0525 0.0728 0.1247 0.2104 0.2166 0.2858 0.7779 1 FE 2py -0.0019 -0.0099 -0.0013 -0.0034 0.0001 0.0277 0.0079 -0.0007 0.0172 0.0271 2 FE 2py -0.0139 -0.0724 -0.0092 -0.0252 0.0009 0.2032 0.0577 -0.0051 0.1270 0.2042 3 FE 2py -0.0152 -0.0262 -0.0038 0.0098 -0.0004 0.1538 0.0524 -0.0528 0.0815 -0.1248 4 FE 2py -0.1093 0.5851 0.0731 0.0489 0.0002 -2.4471 -0.8053 1.1295 0.1173 0.0762 5 FE 2py 0.7296 -2.0649 -0.2257 -1.4682 0.0509 -0.0505 0.0492 -0.8374 -1.5217 -0.6153 6 FE 3d2- 0.0427 0.0425 0.0057 0.0338 -0.0007 0.0375 0.1474 0.0299 -0.0721 0.0519 7 FE 3d2- 0.0488 0.0521 0.0072 0.0661 -0.0023 -0.0637 0.1514 -0.0611 -0.0460 0.1535 8 FE 3d2- -0.3929 -0.9030 -0.1157 -0.9921 0.0369 0.1765 -3.2069 -0.4187 2.0510 -0.5785 9 FE 3d1- -0.0820 -0.0358 -0.0054 -0.0152 0.0003 0.0652 -0.0604 -0.0804 -0.0794 -0.3259 10 FE 3d1- -0.0246 -0.0318 -0.0040 -0.0245 0.0003 -0.1013 -0.1293 -0.0512 -0.0617 1.0215 11 FE 3d1- 0.1062 0.6400 0.0765 0.9433 -0.0357 -0.0818 2.0774 -0.3301 1.3891 -1.0781 12 FE 4f3- -0.0006 0.0000 0.0022 -0.0003 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0003 13 FE 4f2- -0.0028 -0.0019 -0.0003 0.0004 -0.0008 0.0024 0.0025 -0.0041 0.0058 -0.0006 14 FE 4f1- 0.0001 -0.0023 -0.0003 0.0015 0.0000 0.0019 0.0001 -0.0062 0.0018 -0.0039 15 H2 1s 0.0791 0.0165 0.0032 -0.0694 0.0031 0.0246 0.0215 0.3066 0.0387 0.2962 16 H2 1s -0.4016 0.2968 0.0309 -0.1296 0.0119 0.3886 -0.2290 4.0727 1.2655 -0.2516 17 O1 2py 0.0495 -0.0798 -0.0756 -0.0769 0.0698 0.0195 0.1610 -0.0072 0.0376 0.1757 18 O1 2py 0.0757 -0.1287 -0.1589 -0.1562 0.2119 -0.0058 0.4408 -0.0538 0.0333 -0.1842 19 O1 2py -0.1733 1.2726 0.8071 1.7102 -1.3772 0.6193 1.1109 0.4620 0.0497 0.4048 20 O23 1s 0.0570 -0.0747 -0.0085 -0.0565 0.0021 0.0880 0.0399 0.0644 0.1351 0.0334 21 O23 1s -0.0501 0.1693 0.0233 0.1916 -0.0091 -0.9644 -0.1355 -0.5984 -1.9516 0.4326 22 O23 2px 0.0457 0.1035 -0.1047 0.0115 0.1156 -0.0410 -0.1898 0.1978 0.0055 -0.2307 23 O23 2px 0.0611 0.2000 -0.2279 0.0074 0.3539 -0.0839 -0.5630 0.6699 -0.0209 0.0646 24 O23 2px -0.9898 -0.6775 1.0626 -0.9544 -2.2341 -0.1857 -1.4236 1.4050 1.7904 -0.3573 25 O23 2py 0.1770 -0.0288 0.0664 -0.1488 -0.0606 -0.0294 -0.0036 0.3283 0.0857 -0.0400 26 O23 2py 0.2544 -0.0102 0.1481 -0.3404 -0.1891 -0.1540 -0.1014 1.0549 0.0291 -0.2686 27 O23 2py -2.0658 1.8341 -0.4816 2.0451 1.2420 0.8947 -0.2322 3.3471 3.2039 0.2026 28 N1 1s -0.0221 -0.0310 -0.0041 -0.0471 0.0018 0.1083 0.0140 0.0105 -0.1270 0.2134 29 N1 2px -0.2543 -0.0173 0.3511 -0.0408 0.3103 -0.1202 0.1006 0.0747 -0.0969 -0.6949 30 N1 2px -0.6410 0.2027 1.0526 0.2180 1.2765 -1.2333 1.3417 0.3258 -0.0423 0.7508 31 N1 2py -0.0182 0.4169 -0.1551 -0.2239 -0.1705 0.0245 -0.0255 -0.0177 -0.0800 -0.8372 32 N1 2py -0.0729 1.4537 -0.4209 -0.6370 -0.7225 -0.8012 -0.3275 -0.2514 0.9590 1.6670 33 N1 2pz 0.2163 -0.1582 -0.0181 0.3937 -0.0123 0.0491 -0.0976 0.1764 -0.2436 -0.6846 34 N1 2pz 0.6143 -0.4960 -0.0579 1.4947 -0.0504 -0.7247 -1.2815 0.5885 0.1527 1.4083 35 N2 2py 0.2003 0.1507 0.2243 -0.0542 0.1824 0.1167 -0.1008 -0.0743 0.0442 0.1813 36 N2 2py 0.4857 0.3423 0.6387 -0.4177 0.7679 0.6701 -1.3301 -0.4125 0.5182 0.1863 Orbital 21 22 23 24 25 26 Energy 0.9078 1.1451 1.2358 1.2640 1.2740 1.2932 1 FE 2py 0.0140 -0.0120 -0.0150 -0.0004 0.0045 -0.0004 2 FE 2py 0.1059 -0.0922 -0.1152 -0.0027 0.0351 -0.0034 3 FE 2py -0.0520 0.0957 0.0884 0.0055 -0.0158 0.0008 4 FE 2py -0.0801 -0.8481 0.0244 -0.0154 0.3885 -0.0118 5 FE 2py -0.6327 0.4602 0.2813 0.0099 -0.7316 0.0306 6 FE 3d2- -0.6054 -0.4942 -0.1098 0.0063 -0.1589 0.0043 7 FE 3d2- 1.4274 1.1848 0.2560 -0.0136 0.3952 -0.0124 8 FE 3d2- -2.0381 -0.7189 -0.7401 -0.0497 -0.2504 0.0374 9 FE 3d1- 0.4521 -0.5216 0.0359 -0.0136 -0.1864 0.0196 10 FE 3d1- -0.8460 1.2866 -0.0675 0.0406 0.3889 -0.0476 11 FE 3d1- 0.7633 -0.1889 0.4856 0.0181 -0.2165 0.0191 12 FE 4f3- 0.0000 -0.0005 0.0006 -0.0187 0.0008 0.0009 13 FE 4f2- -0.0037 0.0075 0.0060 -0.0005 -0.0022 0.0011 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0001 -0.0069 0.0002 15 H2 1s 0.0632 0.7522 -0.1569 -0.0372 -1.3205 0.0856 16 H2 1s 0.3933 -2.0291 0.1344 0.0443 2.7805 -0.1787 17 O1 2py -0.1626 -0.0239 0.0051 0.5132 -0.0070 -0.1441 18 O1 2py 0.1253 0.0760 0.0726 -0.6713 0.0054 0.1704 19 O1 2py 0.9785 0.0423 0.0325 0.5723 0.2481 0.0682 20 O23 1s -0.0048 0.3055 0.0244 0.0108 -0.0488 -0.0039 21 O23 1s 0.1466 0.1120 0.0110 -0.0104 -0.5813 0.0304 22 O23 2px 0.2039 0.0100 0.0271 1.0007 -0.3809 -0.2956 23 O23 2px -0.1227 -0.5107 -0.1613 -1.3665 0.3171 0.3842 24 O23 2px -0.7797 -0.9558 -0.1610 1.0360 0.7290 0.0994 25 O23 2py 0.0166 -0.0379 0.0979 -0.5872 -0.5550 0.2213 26 O23 2py 0.0538 -0.7225 -0.1919 0.7638 0.4060 -0.2502 27 O23 2py 0.5936 -1.5803 -0.1233 -0.5827 1.8176 -0.1880 28 N1 1s 0.0879 -0.0330 -0.0217 0.0024 0.0222 -0.0027 29 N1 2px -0.1655 0.3842 -1.0860 0.3796 0.1139 1.3061 30 N1 2px 0.7288 -0.0682 0.9025 -0.3769 0.2158 -1.0747 31 N1 2py -0.4301 0.4620 0.0846 -0.2674 -0.7419 -0.7662 32 N1 2py 0.5911 -0.0528 -0.2240 0.2875 1.0001 0.5826 33 N1 2pz -0.3771 0.4551 0.9979 0.0349 0.7878 0.0295 34 N1 2pz 0.3101 -0.2444 -0.9125 -0.0434 -0.1915 -0.0403 35 N2 2py -0.0711 -0.0981 0.9009 0.2505 -0.3895 0.7995 36 N2 2py -0.3374 0.0290 -0.8224 -0.2746 0.2526 -0.6194 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6850 -3.1202 -3.1118 -0.8777 -0.7871 -0.7805 -0.7518 -0.9703 -1.0470 -0.9226 1 FE 1s -0.6132 -0.0008 -0.0005 -0.0963 -0.0010 0.0027 -0.0181 -0.0005 0.0010 0.0075 2 FE 1s -1.0876 0.0002 -0.0002 -0.2029 -0.0019 0.0059 -0.0401 -0.0011 0.0019 0.0129 3 FE 1s -0.7208 -0.0073 -0.0034 -0.1915 -0.0017 0.0057 -0.0400 -0.0007 0.0033 0.0340 4 FE 1s -0.0268 0.0200 0.0089 0.1373 -0.0692 -0.0391 0.5283 0.0061 -0.0177 -0.1795 5 FE 1s 0.0262 0.0182 0.0085 0.2294 0.1765 0.0807 -1.1850 -0.0050 0.0092 0.0921 6 FE 1s 0.0003 0.0050 0.0021 -0.1000 -0.0145 -0.0037 0.0741 0.0001 -0.0008 -0.0092 7 FE 2px 0.0000 0.0603 -0.1460 0.0003 -0.0142 -0.0134 -0.0030 0.0028 -0.0004 0.0001 8 FE 2px 0.0003 0.3999 -0.9687 0.0025 -0.1016 -0.0957 -0.0212 0.0203 -0.0026 0.0006 9 FE 2px 0.0002 0.2105 -0.5101 0.0000 -0.0280 -0.0704 -0.0091 -0.0090 -0.0037 0.0002 10 FE 2px 0.0002 0.0007 -0.0006 -0.0082 0.2086 0.0034 0.0303 -0.1007 0.0000 -0.0015 11 FE 2px -0.0002 -0.0005 0.0012 0.0094 -0.0491 0.4322 0.0240 0.1105 0.0135 0.0001 12 FE 2pz 0.0000 0.1460 0.0603 -0.0048 -0.0022 -0.0009 0.0141 0.0000 0.0000 0.0006 13 FE 2pz 0.0000 0.9682 0.3997 -0.0341 -0.0155 -0.0066 0.1006 -0.0001 0.0003 0.0039 14 FE 2pz -0.0007 0.5129 0.2118 -0.0656 -0.0159 -0.0056 0.0943 0.0002 -0.0007 -0.0069 15 FE 2pz 0.0050 -0.0188 -0.0087 0.3769 0.1048 0.0392 -0.6390 -0.0036 0.0152 0.1601 16 FE 2pz -0.0058 -0.0092 -0.0041 0.2308 0.0126 -0.0019 -0.0234 0.0005 0.0007 0.0087 17 FE 3d0 -0.0016 0.0002 0.0001 -0.0385 0.0136 0.0072 -0.1019 0.0195 -0.1174 -1.2583 18 FE 3d0 -0.0016 0.0053 0.0023 -0.0289 0.0033 0.0023 -0.0293 0.0058 -0.0356 -0.3874 19 FE 3d0 -0.0040 0.0121 0.0052 -0.3212 -0.0825 -0.0300 0.4924 0.0019 -0.0071 -0.0766 20 FE 3d1+ -0.0002 0.0009 -0.0022 0.0066 -0.1298 0.0951 -0.0118 -0.9558 -0.8191 0.0613 21 FE 3d1+ -0.0001 0.0008 -0.0021 0.0052 -0.0811 0.1113 -0.0036 -0.2589 -0.2477 0.0192 22 FE 3d1+ -0.0003 0.0008 -0.0025 0.0116 -0.1290 0.4139 0.0112 0.2141 0.0323 0.0002 23 FE 3d2+ 0.0001 -0.0004 0.0008 -0.0072 0.1459 -0.0606 0.0153 0.8265 -0.9382 0.0999 24 FE 3d2+ -0.0006 0.0000 0.0003 -0.0060 0.0848 -0.0733 0.0062 0.2143 -0.2745 0.0296 25 FE 3d2+ 0.0002 -0.0008 0.0021 -0.0017 0.0495 0.0441 0.0102 -0.0269 0.0134 -0.0014 26 FE 4f0 0.0002 0.0004 0.0002 0.0013 -0.0007 0.0009 0.0036 0.0002 0.0000 -0.0008 27 FE 4f1+ 0.0000 0.0004 -0.0009 -0.0005 -0.0010 0.0001 0.0003 0.0002 -0.0002 0.0000 28 FE 4f2+ 0.0000 0.0002 0.0005 0.0008 -0.0025 -0.0014 -0.0010 0.0008 -0.0003 0.0002 29 FE 4f3+ 0.0001 -0.0002 -0.0005 0.0012 -0.0004 -0.0003 0.0033 0.0000 -0.0001 -0.0007 30 O1 2pz -0.0003 -0.0005 -0.0043 0.1536 0.4229 0.0280 0.3369 -0.1153 0.0174 -0.0550 31 O1 2pz 0.0004 -0.0004 -0.0043 0.1264 0.3417 0.0602 0.2767 -0.1118 0.0173 -0.0481 32 O1 2pz -0.0015 0.0026 0.0003 -0.1858 0.0282 -0.2137 0.3460 -0.0793 -0.0157 -0.0417 33 O23 2pz -0.0016 -0.0054 0.0020 0.3598 -0.5154 -0.0952 0.4715 0.1177 -0.0325 -0.0991 34 O23 2pz 0.0000 -0.0047 0.0020 0.2932 -0.4173 -0.1153 0.3824 0.1135 -0.0304 -0.0856 35 O23 2pz -0.0033 0.0044 0.0027 -0.3523 -0.1963 0.1475 0.6973 0.0823 0.0041 -0.0832 36 N1 1s -0.0022 0.0030 -0.0004 0.1182 0.0005 0.1173 -0.0925 0.0227 0.0031 0.0081 37 N1 2px 0.0001 -0.0019 0.0001 -0.2882 0.0068 -0.2814 0.2314 -0.0662 -0.0182 -0.0161 38 N1 2px 0.0008 -0.0017 0.0014 -0.2812 -0.0071 -0.5344 0.2324 -0.1624 -0.0204 -0.0266 39 N1 2py 0.0001 -0.0035 0.0005 -0.4982 -0.0114 -0.5093 0.3956 -0.1116 -0.0063 -0.0304 40 N1 2py 0.0012 -0.0027 0.0016 -0.4800 0.0041 -0.4701 0.4369 -0.1452 -0.0195 -0.0455 41 N1 2pz 0.0000 -0.0026 0.0005 -0.4050 -0.0051 -0.4163 0.3061 -0.0909 -0.0172 -0.0363 42 N1 2pz 0.0021 -0.0054 -0.0002 -0.4387 0.0079 -0.5005 0.3914 -0.1602 -0.0213 -0.0288 43 N2 1s -0.0010 0.0006 0.0019 0.0551 0.0272 -0.1096 -0.0546 -0.0229 -0.0020 0.0040 44 N2 2px 0.0004 0.0009 0.0025 0.2683 0.1303 -0.5436 -0.2712 -0.1309 -0.0098 0.0164 45 N2 2px -0.0001 -0.0001 0.0034 0.2560 0.1445 -0.6318 -0.2967 -0.2090 -0.0198 0.0254 46 N2 2pz -0.0003 -0.0005 -0.0018 -0.1887 -0.0879 0.3909 0.1841 0.0919 0.0121 -0.0185 47 N2 2pz 0.0006 -0.0017 -0.0029 -0.2024 -0.1212 0.4668 0.2295 0.1613 0.0173 -0.0137 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1796 -0.1375 -0.1045 -0.0350 -0.0267 -0.0019 -0.0002 0.0683 0.0839 0.1356 1 FE 1s -0.0149 -0.0001 -0.0099 0.0004 -0.0060 0.0297 0.0111 0.1700 -0.0009 0.0028 2 FE 1s -0.0299 -0.0001 -0.0172 -0.0005 0.0015 0.0661 0.0241 0.3253 -0.0018 0.0052 3 FE 1s -0.0486 -0.0003 -0.0440 0.0064 -0.0730 0.0787 0.0313 0.6376 -0.0033 0.0114 4 FE 1s 0.4295 0.0056 0.5257 -0.0845 0.9697 0.5952 0.1670 -4.5479 0.0291 -0.0764 5 FE 1s -6.6805 0.0392 -7.7425 -0.6596 5.7486 -12.5007 -4.5269 1.5327 -0.3539 0.0376 6 FE 1s 0.9022 -0.0151 -8.2251 -0.3811 3.3348 -4.2610 -1.5377 0.3208 -0.0299 -0.0074 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0008 0.0027 0.0001 -0.0140 -0.0221 8 FE 2px -0.0003 -0.0183 -0.0001 -0.0067 -0.0002 -0.0060 0.0199 0.0010 -0.1028 -0.1621 9 FE 2px -0.0001 -0.0128 0.0001 -0.0320 -0.0035 0.0098 -0.0272 -0.0002 -0.0989 -0.1015 10 FE 2px 0.0040 0.1924 -0.0010 0.6155 0.0630 -0.2196 0.5884 -0.0017 2.3826 1.6621 11 FE 2px 0.0187 4.1339 -0.0145 2.3826 0.2533 -0.6711 1.8862 0.0377 0.8807 -2.5170 12 FE 2pz -0.0050 0.0000 -0.0031 0.0001 -0.0004 0.0098 0.0035 0.0123 -0.0003 -0.0001 13 FE 2pz -0.0362 -0.0001 -0.0224 0.0004 -0.0029 0.0718 0.0258 0.0897 -0.0020 -0.0004 14 FE 2pz 0.0229 -0.0002 0.0174 0.0009 -0.0110 -0.0770 -0.0275 0.0339 -0.0021 -0.0003 15 FE 2pz -0.3378 0.0042 -0.2487 0.0055 0.0072 1.3214 0.4823 -1.4672 0.0682 0.0203 16 FE 2pz 3.3013 -0.0107 5.0730 0.3656 -3.1657 7.5085 2.6924 -0.5290 0.1050 0.0036 17 FE 3d0 -0.0348 -0.0001 -0.0389 0.0081 -0.0788 0.0612 0.0233 -0.0187 -0.0005 -0.0005 18 FE 3d0 0.0026 0.0001 -0.0073 0.0035 -0.0444 -0.0159 -0.0045 -0.0296 -0.0014 -0.0004 19 FE 3d0 0.5707 -0.0063 0.4865 0.0294 -0.3598 -2.1468 -0.7723 0.9201 -0.0221 -0.0230 20 FE 3d1+ -0.0005 -0.0520 -0.0004 0.0542 0.0051 -0.0015 0.0060 0.0040 -0.0076 -0.0875 21 FE 3d1+ 0.0006 -0.0033 0.0004 0.0443 0.0056 -0.0012 -0.0008 -0.0086 -0.0003 0.0503 22 FE 3d1+ -0.0016 -0.6848 0.0028 -0.5199 -0.0604 0.0640 -0.1925 -0.0044 0.0653 0.0664 23 FE 3d2+ 0.0001 0.0081 -0.0003 0.0905 0.0088 0.0057 -0.0178 -0.0020 -0.0020 0.0623 24 FE 3d2+ -0.0002 -0.0202 0.0000 0.0317 0.0033 0.0030 -0.0091 0.0054 -0.0026 0.0073 25 FE 3d2+ 0.0009 0.4675 -0.0033 0.2277 0.0239 -0.1178 0.3429 0.0097 0.3037 -1.0728 26 FE 4f0 0.0001 0.0000 0.0008 0.0007 0.0029 -0.0008 0.0001 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0014 0.0026 -0.0005 -0.0003 -0.0009 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0010 0.0008 -0.0019 -0.0004 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0008 0.0022 0.0002 -0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0285 -0.0582 -0.0011 0.0375 0.0814 0.0271 0.1026 0.0735 0.0535 -0.1180 31 O1 2pz -0.0430 -0.0727 -0.0074 0.0359 0.1287 0.0794 0.1574 0.0699 0.1435 -0.2816 32 O1 2pz 0.4377 -0.5626 0.3853 -0.6581 -0.8310 -0.5757 -1.2665 0.8378 -2.4480 1.1116 33 O23 2pz -0.0571 0.0595 -0.0024 -0.0606 0.1481 0.1446 -0.0467 0.1463 -0.0533 0.1242 34 O23 2pz -0.0861 0.0744 -0.0154 -0.0719 0.2413 0.2848 -0.0362 0.1361 -0.1418 0.2877 35 O23 2pz 0.8909 0.5409 0.7605 0.8792 -1.4532 -2.1982 0.3377 1.7435 2.4848 -1.1253 36 N1 1s -0.0505 -0.0115 -0.0336 0.0033 0.0270 0.1024 0.0492 0.0987 -0.0200 -0.0914 37 N1 2px 0.0059 0.1128 0.0086 -0.3551 -0.1328 0.0212 -0.3024 -0.1380 0.3146 -0.0770 38 N1 2px 0.0017 0.0245 0.0083 -1.0452 -0.4496 0.0575 -0.9467 -0.6477 1.5226 -0.0387 39 N1 2py 0.0094 -0.0936 0.0137 0.2622 -0.1309 -0.0978 -0.1421 -0.2442 -0.1044 0.0314 40 N1 2py 0.0020 -0.2838 0.0091 0.8551 -0.4722 -0.3364 -0.3881 -1.1446 -0.1877 0.5916 41 N1 2pz 0.1234 -0.0128 0.1852 -0.1952 0.3054 -0.3537 0.0769 -0.0785 -0.0730 0.0952 42 N1 2pz 0.0142 -0.0922 0.1788 -0.5248 0.8791 -0.9198 0.3513 -0.5811 -0.1684 1.0869 43 N2 1s -0.0250 0.0116 -0.0167 -0.0071 0.0122 0.0565 0.0073 0.0481 0.0210 0.0931 44 N2 2px -0.0065 -0.0241 -0.0094 0.0222 0.0879 0.1531 -0.1951 0.1413 0.0672 -0.0045 45 N2 2px -0.0039 -0.2340 -0.0096 0.1215 0.3196 0.4635 -0.5575 0.6523 0.5861 0.5156 46 N2 2pz 0.0608 0.0128 0.0901 0.1474 0.1706 -0.0802 -0.2371 -0.0358 0.0766 -0.0998 47 N2 2pz 0.0038 0.0942 0.0815 0.3892 0.4829 -0.1416 -0.7323 -0.2665 0.1987 -1.0956 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1687 0.2081 0.2642 0.3353 0.3414 0.7404 0.7860 0.9693 1.1977 1.2161 1 FE 1s -0.0453 0.0452 0.0016 0.1491 -0.0281 0.0003 0.0105 -0.0019 -0.0149 0.1220 2 FE 1s -0.1045 0.0539 0.0027 0.2909 -0.0553 -0.0021 -0.0773 -0.0040 -0.0442 0.3303 3 FE 1s -0.0977 0.3217 0.0081 0.5920 -0.1101 0.0161 0.4892 -0.0073 -0.0138 0.2194 4 FE 1s -0.6067 -3.8946 -0.0697 -3.5653 0.6598 -0.1411 -3.6868 0.0441 0.2187 -2.2166 5 FE 1s -27.1956 29.5519 0.1171 -5.8423 1.2421 0.4341 9.9653 0.0716 0.7218 -5.0799 6 FE 1s -2.2242 1.3937 -0.0049 -1.0197 0.1994 -0.0095 -0.2590 -0.0003 -0.0362 0.3650 7 FE 2px -0.0001 0.0002 -0.0092 -0.0062 -0.0326 -0.0261 0.0010 0.0059 -0.0048 -0.0005 8 FE 2px -0.0004 0.0015 -0.0678 -0.0455 -0.2407 -0.1964 0.0075 0.0445 -0.0369 -0.0041 9 FE 2px 0.0015 0.0006 -0.0821 -0.0372 -0.2170 0.1104 -0.0019 -0.0072 0.0820 0.0091 10 FE 2px -0.0175 -0.0200 1.6301 0.8020 4.4579 -0.8219 0.0211 -0.4741 -0.4918 -0.0483 11 FE 2px -0.0140 -0.0085 0.8752 0.3438 1.8149 1.2115 -0.0560 0.0810 0.3788 0.0489 12 FE 2pz -0.0113 0.0122 -0.0003 -0.0242 0.0043 -0.0019 -0.0401 0.0003 0.0008 -0.0060 13 FE 2pz -0.0830 0.0896 -0.0018 -0.1784 0.0314 -0.0140 -0.3022 0.0021 0.0059 -0.0456 14 FE 2pz -0.1572 0.0335 -0.0021 -0.2848 0.0559 0.0056 0.0905 0.0020 0.0202 -0.1703 15 FE 2pz 4.8121 0.7389 0.0796 6.7565 -1.2759 0.0696 1.9206 -0.0626 -0.4348 3.7568 16 FE 2pz 7.3831 -6.6903 -0.0167 2.0108 -0.4132 -0.0238 -0.5518 -0.0152 -0.0985 0.5808 17 FE 3d0 0.0200 0.1121 -0.0014 -0.1922 0.0364 -0.0035 -0.1391 -0.0092 -0.0876 0.6894 18 FE 3d0 -0.0151 0.1526 0.0029 -0.0435 0.0083 0.0076 0.2834 0.0291 0.2454 -1.9522 19 FE 3d0 -2.4848 -8.2231 -0.0948 -2.1115 0.3778 -0.1652 -3.9626 -0.0067 -0.0857 0.3931 20 FE 3d1+ -0.0002 0.0022 -0.1222 0.0063 0.0064 0.2443 -0.0117 -0.3532 -0.7332 -0.0915 21 FE 3d1+ 0.0016 -0.0027 -0.0748 0.0092 0.0929 -0.8136 0.0381 0.7819 1.6746 0.2051 22 FE 3d1+ -0.0177 -0.0112 3.0951 -0.8819 -4.5808 1.6162 -0.0669 -1.3122 -0.5698 -0.0913 23 FE 3d2+ 0.0009 0.0008 -0.1433 0.0016 0.0168 -0.1430 0.0051 -0.7490 0.3224 0.0284 24 FE 3d2+ -0.0004 0.0019 -0.1764 0.0085 -0.0035 0.4859 -0.0184 1.6353 -0.7161 -0.0617 25 FE 3d2+ -0.0171 -0.0368 4.9998 0.0197 0.3571 0.0646 -0.0112 -2.0168 -0.1041 -0.0297 26 FE 4f0 -0.0036 -0.0040 0.0000 -0.0035 0.0000 0.0002 -0.0038 0.0002 0.0029 -0.0177 27 FE 4f1+ 0.0007 -0.0002 0.0014 -0.0012 -0.0063 0.0011 -0.0004 0.0019 0.0095 0.0014 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0015 0.0062 -0.0019 0.0003 -0.0004 -0.0050 -0.0005 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 -0.0007 -0.0003 0.0003 0.0003 -0.0009 0.0098 30 O1 2pz -0.0832 -0.0026 -0.0789 0.1160 -0.1827 -0.0624 0.0130 -0.0819 0.2112 -0.1015 31 O1 2pz -0.2025 -0.0291 -0.2133 0.2532 -0.5730 -0.0463 0.1897 0.0289 0.2048 0.3340 32 O1 2pz 1.9806 -4.2121 -2.2239 -0.3430 -0.2768 -0.6403 -2.2096 0.7478 -0.0466 0.5113 33 O23 2pz -0.1650 -0.0089 0.0837 0.3206 0.1026 0.0622 0.0171 0.0852 -0.1650 -0.2869 34 O23 2pz -0.3962 -0.0670 0.2189 0.7822 0.3750 0.0671 0.3668 -0.0439 -0.3087 0.6178 35 O23 2pz 3.8669 -8.4545 2.1296 -0.5666 0.4016 0.3473 -4.5047 -0.7625 -0.1726 0.9613 36 N1 1s 0.0384 -0.0394 0.0041 -0.0175 0.0830 -0.1331 -0.1495 0.0011 -0.0231 -0.0184 37 N1 2px -0.0165 -0.1294 -0.1316 -0.1098 0.1315 0.0593 0.5681 0.1640 0.1430 0.3046 38 N1 2px 0.0097 -1.2857 -2.2776 0.6119 0.2693 -1.1447 -1.0333 0.4252 0.1185 0.1734 39 N1 2py -0.0261 -0.2298 0.1369 -0.2238 0.0543 0.7575 0.9528 -0.2765 0.2578 0.4893 40 N1 2py 0.0155 -2.2837 2.3822 0.8119 -0.5629 -0.8143 -1.8441 -0.5932 -0.2370 0.2724 41 N1 2pz 0.2404 0.0134 -0.0943 -0.1400 0.1316 0.5228 0.5365 0.1377 0.3779 -0.6346 42 N1 2pz 2.3432 1.9984 -0.9480 0.6298 0.7390 -1.0679 -0.8659 0.1532 -0.1360 0.4688 43 N2 1s 0.0190 -0.0196 -0.0049 -0.0310 -0.0752 0.1227 -0.0830 -0.0001 0.0267 -0.0048 44 N2 2px 0.0162 0.1310 0.0592 0.1411 0.0364 0.6077 -0.5967 -0.1492 0.3858 -0.2204 45 N2 2px -0.0159 1.3027 0.9443 -0.5722 -0.0451 -1.1349 1.1320 -0.2929 -0.0636 -0.1896 46 N2 2pz 0.1189 0.0071 0.0930 -0.0998 -0.0853 -0.4840 0.3025 -0.1353 -0.2794 -0.3649 47 N2 2pz 1.1661 0.9964 0.9892 0.0805 -0.8725 1.0037 -0.5003 -0.1478 0.0742 0.2367 Orbital 31 32 33 Energy 1.2806 1.2928 1.2991 1 FE 1s -0.0095 -0.0672 -0.0126 2 FE 1s -0.0220 -0.1555 -0.0287 3 FE 1s -0.0352 -0.2510 -0.0501 4 FE 1s 0.1539 1.1183 0.2123 5 FE 1s 0.4541 3.1777 0.5495 6 FE 1s 0.1201 0.8152 0.1694 7 FE 2px -0.0028 0.0012 -0.0037 8 FE 2px -0.0212 0.0091 -0.0288 9 FE 2px 0.0311 -0.0152 0.0547 10 FE 2px -0.0361 0.0279 -0.2049 11 FE 2px -0.5894 0.1653 -0.3918 12 FE 2pz -0.0001 -0.0009 -0.0006 13 FE 2pz -0.0011 -0.0075 -0.0044 14 FE 2pz 0.0202 0.1423 0.0291 15 FE 2pz -0.2614 -1.8766 -0.3477 16 FE 2pz -0.2406 -1.6539 -0.3235 17 FE 3d0 -0.0528 -0.3792 -0.0677 18 FE 3d0 0.1501 1.0742 0.1919 19 FE 3d0 -0.2236 -1.5387 -0.3047 20 FE 3d1+ -0.1386 0.0278 0.0016 21 FE 3d1+ 0.4267 -0.0956 0.0938 22 FE 3d1+ -1.6594 0.1683 0.4612 23 FE 3d2+ -0.1383 0.0066 0.0712 24 FE 3d2+ 0.2954 0.0081 -0.2694 25 FE 3d2+ -1.9293 0.2103 0.3400 26 FE 4f0 0.0006 0.0086 0.0009 27 FE 4f1+ 0.0019 0.0007 -0.0029 28 FE 4f2+ 0.0008 -0.0006 -0.0010 29 FE 4f3+ 0.0002 -0.0061 -0.0009 30 O1 2pz -0.0599 0.2036 -0.0916 31 O1 2pz 0.1230 -0.5081 0.2130 32 O1 2pz 0.6190 -0.0372 -0.5848 33 O23 2pz 0.1336 0.3158 0.2048 34 O23 2pz -0.3071 -0.7856 -0.4868 35 O23 2pz -0.6431 -0.1441 0.5876 36 N1 1s 0.0182 0.0255 0.0204 37 N1 2px -1.0958 0.7185 -1.1828 38 N1 2px 1.6450 -0.9267 1.1053 39 N1 2py 1.1058 0.3571 0.1361 40 N1 2py -1.4458 -0.5830 -0.0174 41 N1 2pz -0.7652 -1.2327 0.4238 42 N1 2pz 1.1295 1.8354 -0.1960 43 N2 1s -0.0116 0.0203 -0.0115 44 N2 2px 0.2797 -0.2197 -0.6674 45 N2 2px -0.2423 0.3274 0.7975 46 N2 2pz 0.5067 -0.5331 -0.7965 47 N2 2pz -0.7253 0.9299 0.7729 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1163 -0.7898 -0.7770 -1.0432 -1.0023 -0.1379 -0.0345 -0.0020 0.0109 0.0828 1 FE 2py 0.1581 0.0194 -0.0042 -0.0001 -0.0025 -0.0026 -0.0011 -0.0028 0.0000 0.0142 2 FE 2py 1.0485 0.1389 -0.0300 -0.0011 -0.0180 -0.0186 -0.0079 -0.0204 -0.0001 0.1041 3 FE 2py 0.5513 0.0604 -0.0466 0.0054 0.0086 -0.0128 -0.0320 0.0299 -0.0028 0.0980 4 FE 2py 0.0002 -0.1890 -0.1037 0.0153 0.0879 0.1944 0.6223 -0.6484 0.0618 -2.3816 5 FE 2py -0.0015 -0.1782 0.4006 -0.0280 -0.0970 4.1354 2.3463 -2.0577 0.1324 -0.8489 6 FE 3d2- 0.0008 0.0738 0.0998 -0.8074 0.9806 -0.0078 -0.0852 -0.0152 -0.0010 -0.0031 7 FE 3d2- 0.0002 0.0295 0.0991 -0.2238 0.2413 0.0198 -0.0297 -0.0079 -0.0008 -0.0029 8 FE 3d2- 0.0024 0.0671 -0.0125 0.0139 -0.0282 -0.4693 -0.2229 0.3563 -0.0135 0.3115 9 FE 3d1- 0.0015 0.0535 0.1218 0.9732 0.8234 -0.0480 0.0509 -0.0070 0.0015 0.0083 10 FE 3d1- 0.0018 0.0109 0.1310 0.2693 0.2036 -0.0021 0.0429 -0.0012 0.0012 0.0016 11 FE 3d1- 0.0029 -0.0957 0.4272 -0.0668 -0.1861 -0.6851 -0.5172 0.2221 -0.0253 -0.0816 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0010 -0.0006 -0.0033 -0.0021 13 FE 4f2- 0.0004 -0.0029 -0.0004 -0.0002 0.0010 -0.0009 0.0024 -0.0015 0.0005 -0.0002 14 FE 4f1- -0.0006 0.0008 0.0005 0.0001 -0.0001 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0068 0.7339 0.3319 0.0023 -0.1791 0.1019 -0.0775 0.1576 -0.0100 0.0897 16 O23 2pz -0.0066 0.6276 0.2134 0.0028 -0.1748 0.1276 -0.0820 0.2180 -0.0141 0.2419 17 O23 2pz -0.0017 -0.0432 0.3645 -0.0426 -0.1185 0.9552 1.2726 -1.8017 0.1349 -4.2457 18 N1 1s 0.0026 -0.0722 0.1841 -0.0096 -0.0341 -0.0205 0.0100 -0.0211 0.0010 0.0367 19 N1 2px -0.0019 0.1898 -0.4573 0.0206 0.0993 -0.0929 0.2575 0.0775 -0.4471 0.1013 20 N1 2px -0.0027 0.1504 -0.4320 0.0343 0.1275 -0.2816 0.8337 0.1755 -1.4962 0.1803 21 N1 2py -0.0031 0.3104 -0.7874 0.0482 0.1712 0.0062 -0.0740 0.4239 0.2394 -0.1958 22 N1 2py -0.0049 0.4018 -0.9709 0.0806 0.2896 -0.3010 -0.1317 1.2458 0.8182 -1.2955 23 N1 2pz -0.0027 0.2672 -0.6502 0.0451 0.1376 -0.0220 -0.2946 -0.3304 0.0089 0.1291 24 N1 2pz -0.0037 0.2945 -0.7932 0.0712 0.2419 -0.1600 -0.7867 -1.0939 0.0366 0.3239 25 N2 2py 0.0001 -0.0091 0.0022 0.0063 -0.0004 0.0809 -0.2442 0.1092 -0.2652 -0.1917 26 N2 2py -0.0003 0.0711 -0.1118 0.0105 0.0344 0.0850 -0.7396 0.3528 -0.8858 -0.8280 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1339 0.2641 0.3393 0.7385 0.9711 1.1975 1.2525 1.2813 1.2982 1 FE 2py 0.0223 0.0094 0.0333 -0.0261 -0.0059 -0.0048 0.0002 -0.0022 0.0044 2 FE 2py 0.1632 0.0693 0.2459 -0.1969 -0.0451 -0.0366 0.0017 -0.0171 0.0338 3 FE 2py 0.1004 0.0829 0.2168 0.1126 0.0069 0.0809 -0.0028 0.0239 -0.0628 4 FE 2py -1.6645 -1.6558 -4.5047 -0.8397 0.4841 -0.4740 0.0033 -0.0224 0.2311 5 FE 2py 2.5164 -0.8990 -1.8461 1.2141 -0.0802 0.3817 0.0456 -0.5179 0.5000 6 FE 3d2- 0.0581 -0.1367 0.0164 0.1394 -0.7342 -0.3177 -0.0066 0.1455 0.0493 7 FE 3d2- 0.0074 -0.1740 0.0011 -0.4851 1.6377 0.7178 0.0117 -0.3335 -0.2267 8 FE 3d2- -1.0611 5.0038 0.3111 -0.0649 -2.0172 0.0966 -0.1032 1.9752 -0.0096 9 FE 3d1- 0.0830 0.1165 -0.0081 0.2386 0.3462 -0.7264 0.0084 -0.1405 0.0267 10 FE 3d1- -0.0509 0.0716 -0.0925 -0.8130 -0.7839 1.6872 -0.0281 0.4216 -0.1819 11 FE 3d1- -0.0680 -3.0550 4.6856 1.6299 1.3044 -0.5846 0.0880 -1.7158 -0.1708 12 FE 4f3- 0.0016 -0.0024 0.0004 0.0010 0.0008 -0.0002 0.0050 -0.0011 -0.0009 13 FE 4f2- 0.0022 0.0017 0.0068 0.0019 -0.0003 0.0051 -0.0002 -0.0012 -0.0016 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0023 0.0090 0.0000 0.0023 0.0018 15 O23 2pz -0.2098 -0.1424 -0.2763 0.1084 -0.1471 -0.3522 -0.0122 0.1145 -0.2576 16 O23 2pz -0.4911 -0.3766 -0.8837 0.0881 0.0653 -0.3990 0.0284 -0.2491 0.6067 17 O23 2pz 1.9346 -3.7993 -0.5292 0.9404 1.2989 -0.0543 0.0378 -1.2383 -0.8305 18 N1 1s 0.1602 -0.0096 -0.1368 -0.2188 -0.0008 -0.0447 -0.0022 0.0191 -0.0291 19 N1 2px -0.0380 -0.1406 -0.0105 0.7130 0.2746 0.3068 -1.4582 0.9481 -0.1682 20 N1 2px -0.6139 -2.3860 0.4207 -0.7335 0.5867 -0.1803 1.0704 -1.3014 0.0788 21 N1 2py 0.0331 -0.0337 -0.1208 0.8565 0.1500 0.5381 0.8384 0.2901 1.1877 22 N1 2py -0.6647 -0.4846 0.0868 -1.9483 0.2493 -0.0700 -0.6228 -0.0863 -1.3650 23 N1 2pz -0.1717 0.1593 -0.1810 0.8617 -0.2396 0.5467 0.0280 -1.1988 -0.9870 24 N1 2pz -1.8894 1.6787 -1.4659 -1.7847 -0.2509 -0.1577 -0.0612 1.6328 0.7476 25 N2 2py 0.0492 0.1059 -0.0516 -0.1872 -0.1606 0.0037 -0.7419 -0.8007 0.8233 26 N2 2py 0.1998 1.8288 -0.3225 -0.3412 -0.3858 0.1209 0.4883 1.1714 -0.8090 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 22u 22 uu0 00 0.128432 0.016495 9 u22 22 uu0 00 0.053903 0.002906 10 u22 22 u0u 00 -0.100448 0.010090 13 222 2u u00 u0 -0.081673 0.006671 16 222 2u u00 0u -0.113916 0.012977 19 222 u2 u00 u0 -0.115268 0.013287 22 222 u2 u00 0u 0.074079 0.005488 40 22u 20 uu0 du -0.055689 0.003101 43 22u 20 uu0 ud -0.070322 0.004945 46 22u 20 uu0 02 -0.088431 0.007820 92 u22 20 u0u ud 0.054890 0.003013 95 u22 20 u0u 02 0.069116 0.004777 105 22u du ud0 uu -0.075867 0.005756 112 22u du uu0 du -0.082067 0.006735 127 2u2 du 200 uu -0.095034 0.009031 157 u22 du u0d uu 0.056625 0.003206 161 u22 du u0u du 0.068472 0.004688 172 22u ud uu0 20 -0.078832 0.006214 187 22u ud uu0 ud -0.063175 0.003991 190 22u ud uu0 02 0.070659 0.004993 199 2u2 ud 200 uu 0.053806 0.002895 221 u22 ud u0u 20 0.061191 0.003744 236 u22 ud u0u ud 0.051374 0.002639 239 u22 ud u0u 02 -0.055118 0.003038 244 22u 02 uu0 20 -0.091234 0.008324 256 22u 02 uu0 du 0.051310 0.002633 259 22u 02 uu0 ud 0.065163 0.004246 293 u22 02 u0u 20 0.071265 0.005079 308 u22 02 u0u ud -0.050994 0.002600 338 u20 22 u2u 00 -0.102427 0.010491 385 udu 22 2uu 00 -0.085266 0.007270 411 02u 22 uu2 00 0.086862 0.007545 524 222 u0 u00 2u 0.083342 0.006946 528 222 u0 u00 u2 0.116015 0.013460 550 222 0u u00 2u 0.118338 0.014004 554 222 0u u00 u2 -0.075997 0.005776 558 220 2u u20 u0 0.071754 0.005149 568 220 2u u20 0u 0.100199 0.010040 583 2ud 2u 2u0 u0 0.052010 0.002705 593 2ud 2u 2u0 0u 0.072539 0.005262 620 u2d 2u u20 0u 0.059156 0.003499 625 u2d 2u uud 0u -0.053288 0.002840 673 ud2 2u 20u 0u -0.067275 0.004526 704 022 2u u02 0u 0.066470 0.004418 748 u2u 2d uuu d0 0.060193 0.003623 761 u2u 2d uuu 0d 0.084050 0.007064 792 220 u2 u20 u0 0.101369 0.010276 802 220 u2 u20 0u -0.065188 0.004250 817 2ud u2 2u0 u0 0.073400 0.005388 844 u2d u2 u20 u0 0.059857 0.003583 849 u2d u2 uud u0 -0.053984 0.002914 897 ud2 u2 20u u0 -0.067882 0.004608 928 022 u2 u02 u0 0.067168 0.004512 982 u2u d2 uuu d0 0.085810 0.007363 995 u2u d2 uuu 0d -0.055270 0.003055 1048 22u uu ud0 du -0.051836 0.002687 1542 22u 00 uu0 22 0.134269 0.018028 1590 u22 00 uu0 22 0.056468 0.003189 1591 u22 00 u0u 22 -0.104798 0.010983 1633 u20 20 u2u ud 0.055876 0.003122 1636 u20 20 u2u 02 0.070453 0.004964 1683 udu 20 2uu 02 0.058655 0.003440 1709 02u 20 uu2 02 -0.059690 0.003563 1788 2u0 du 220 uu 0.083652 0.006998 1816 u20 du u2d uu 0.057982 0.003362 1822 u20 du u2u du 0.069533 0.004835 1869 udu du 2uu du 0.054872 0.003011 1891 02u du ud2 uu -0.051379 0.002640 1895 02u du uu2 du -0.055240 0.003051 1961 0u2 du 202 uu -0.055041 0.003029 2002 u20 ud u2u 20 0.062331 0.003885 2017 u20 ud u2u ud 0.052258 0.002731 2020 u20 ud u2u 02 -0.056213 0.003160 2049 udu ud 2uu 20 0.051771 0.002680 2075 02u ud uu2 20 -0.052907 0.002799 2218 u20 02 u2u 20 0.072593 0.005270 2233 u20 02 u2u ud -0.052041 0.002708 2265 udu 02 2uu 20 0.060288 0.003635 2291 02u 02 uu2 20 -0.061468 0.003778 2464 220 u0 u20 2u -0.073184 0.005356 2474 220 u0 u20 u2 -0.101999 0.010404 2489 2ud u0 2u0 2u -0.053052 0.002814 2499 2ud u0 2u0 u2 -0.073869 0.005457 2526 u2d u0 u20 u2 -0.060268 0.003632 2531 u2d u0 uud u2 0.054285 0.002947 2579 ud2 u0 20u u2 0.068218 0.004654 2610 022 u0 u02 u2 -0.067480 0.004553 2654 u2u d0 uuu 2d -0.061629 0.003798 2664 u2u d0 uuu d2 -0.086348 0.007456 2698 220 0u u20 2u -0.103990 0.010814 2708 220 0u u20 u2 0.066847 0.004469 2723 2ud 0u 2u0 2u -0.075356 0.005678 2750 u2d 0u u20 2u -0.061480 0.003780 2755 u2d 0u uud 2u 0.055305 0.003059 2803 ud2 0u 20u 2u 0.069477 0.004827 2834 022 0u u02 2u -0.068799 0.004733 2876 ud0 2u 22u 0u -0.068098 0.004637 2901 020 2u u22 u0 -0.055905 0.003125 2904 020 2u u22 0u -0.078433 0.006152 3044 u2u 0d uuu 2d -0.087126 0.007591 3054 u2u 0d uuu d2 0.056194 0.003158 3185 ud0 u2 22u u0 -0.068708 0.004721 3213 020 u2 u22 u0 -0.079249 0.006280 3216 020 u2 u22 0u 0.051199 0.002621 4599 u20 00 u2u 22 -0.106728 0.011391 4606 udu 00 2uu 22 -0.088575 0.007846 4612 02u 00 uu2 22 0.090296 0.008153 4641 0u0 du 222 uu 0.065022 0.004228 4682 ud0 u0 22u u2 0.069006 0.004762 4687 020 u0 u22 2u 0.056807 0.003227 4690 020 u0 u22 u2 0.079578 0.006333 4733 ud0 0u 22u 2u 0.070252 0.004935 4741 020 0u u22 2u 0.081082 0.006574 4744 020 0u u22 u2 -0.052412 0.002747 4752 0ud 0u 2u2 2u 0.050095 0.002510 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 8311.2812848.74 Integral section 0.00 0.00 Orbital transfm. 1.61 1.72 3-part. density 309.14 336.76 Integral section 0.29 4.26 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .11E+07 .17E+07 .98E+06 .19E+07 CPU sec: 150.4 132.4 138.6 127.8 549.3 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .67E+05 .47E+04 .42E+05 .79E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 9.4 6.4 .11E+03 6.3 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .28E+07 .82E+06 .16E+07 .76E+06 CPU sec: 121.8 108.5 125.8 113.5 469.6 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .16E+06 .61E+04 .16E+05 .14E+05 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 3.1 1.1 1.4 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 3.1 1.1 1.4 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .35E+05 .19E+04 .49E+04 .24E+04 CPU sec: 0.0 0.0 0.0 0.0 0.1 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.9 2.8 2.7 2.8 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.7 1.1 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.7 1.1 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 272.7 241.2 264.8 241.6 1020.3 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.010762-0.049138-0.064057-0.217739-0.122550-0.101742-0.178342-0.584633-1.307440 0.010822 2 0.010707-0.049306-0.064554-0.217547-0.122748-0.102051-0.178525-0.584930-1.308954 0.002184 3 0.010699-0.049287-0.064578-0.217583-0.122723-0.102068-0.178528-0.584898-1.308968 0.000543 4 0.010702-0.049277-0.064568-0.217596-0.122717-0.102071-0.178521-0.584885-1.308933 0.000080 5 0.010701-0.049280-0.064571-0.217592-0.122719-0.102071-0.178523-0.584889-1.308945 0.000175 6 0.010702-0.049277-0.064568-0.217597-0.122717-0.102071-0.178520-0.584885-1.308934 0.000008 7 0.010702-0.049277-0.064568-0.217597-0.122718-0.102071-0.178520-0.584885-1.308934 0.000002 8 0.010702-0.049277-0.064568-0.217597-0.122717-0.102071-0.178520-0.584885-1.308934 0.000002 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00144921 0.00321111 0.00271499 0.00332629 0.01070159 VJTIP -0.00029976 -0.00007401 -0.00014416 -0.00006207 -0.00057999 VJTIM -0.00730303 -0.01729161 -0.00700361 -0.01709843 -0.04869668 ATVX -0.03039537 -0.00905615 -0.01610677 -0.00900980 -0.06456808 AIVX -0.04583652 -0.03916672 -0.09397341 -0.03862005 -0.21759669 VJAIP -0.01505573 -0.01648617 -0.02172773 -0.01496323 -0.06823287 VJAIM -0.01190397 -0.01357354 -0.01681809 -0.01218904 -0.05448464 BVATP -0.00646891 -0.00225348 -0.00628074 -0.00223956 -0.01724270 BVATM -0.01678859 -0.02565490 -0.01670096 -0.02568422 -0.08482867 BJATP -0.03043241 -0.01486969 -0.02407289 -0.01469717 -0.08407216 BJATM -0.03412031 -0.01646050 -0.02746470 -0.01640280 -0.09444832 BJAIP -0.16326123 -0.09369766 -0.09029452 -0.04964878 -0.39690220 BJAIM -0.03395679 -0.04764098 -0.05437576 -0.05200895 -0.18798248 Summed: -0.39437341 -0.29301431 -0.37224835 -0.24929782 -1.30893389 Reference energy: -303.4867320966 E2 (Non-variational): -1.3089338913 Shift correction: -0.0186965372 E2 (Variational): -1.3276304285 Total energy: -304.8143625251 Residual norm: 0.0000000994 Reference weight: 0.72811 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1666394525 One Inactive Excited: -0.3854155789 Two Inactive Excited: -0.7568788600 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.16169521 -0.00000581 0.00000438 0.00000000 VJTU 1 Mu1.0002 In1.004 0.19931412 -0.00010205 0.00010124 -0.00000001 VJTU 1 Mu1.0003 In1.004 0.20503632 -0.00003640 0.00004185 0.00000000 VJTU 1 Mu1.0004 In1.004 0.20522157 -0.00009504 0.00011566 -0.00000001 VJTU 1 Mu1.0005 In1.004 0.20691350 0.00000232 -0.00000811 0.00000000 VJTU 1 Mu1.0006 In1.004 0.22066032 -0.00002670 0.00004209 0.00000000 VJTU 1 Mu1.0007 In1.004 0.22436942 -0.00008034 0.00007676 -0.00000001 VJTU 1 Mu1.0008 In1.004 0.22591445 -0.00011313 0.00012822 -0.00000001 VJTU 1 Mu1.0009 In1.004 0.22859287 -0.00000647 0.00000673 0.00000000 VJTU 1 Mu1.0010 In1.004 0.23316343 0.00008062 -0.00009656 -0.00000001 VJTU 1 Mu1.0011 In1.004 0.23627767 -0.00001894 0.00002541 0.00000000 VJTU 1 Mu1.0012 In1.004 0.23994509 -0.00002799 0.00002480 0.00000000 VJTU 1 Mu1.0013 In1.004 0.24608444 -0.00000088 0.00000180 0.00000000 VJTU 1 Mu1.0014 In1.004 0.25703548 0.00002965 -0.00002332 0.00000000 VJTU 1 Mu1.0015 In1.004 0.26066766 -0.00003660 0.00004303 0.00000000 VJTU 1 Mu1.0016 In1.004 0.26499439 0.00010398 -0.00015101 -0.00000002 VJTU 1 Mu1.0017 In1.004 0.26795084 -0.00001199 0.00003433 0.00000000 VJTU 1 Mu1.0018 In1.004 0.27410472 -0.00021416 0.00027017 -0.00000006 VJTU 1 Mu1.0019 In1.004 0.28215989 -0.00007613 0.00010777 -0.00000001 VJTU 1 Mu1.0020 In1.004 0.29119554 -0.00004246 0.00006611 0.00000000 VJTU 1 Mu1.0021 In1.004 0.29180206 -0.00004083 0.00007600 0.00000000 VJTU 1 Mu1.0022 In1.004 0.29999989 0.00005137 -0.00010974 -0.00000001 VJTU 1 Mu1.0001 In1.005 0.13692067 0.00000402 -0.00000514 0.00000000 VJTU 1 Mu1.0002 In1.005 0.17453958 0.00004812 -0.00003987 0.00000000 VJTU 1 Mu1.0003 In1.005 0.18026179 -0.00002866 0.00002422 0.00000000 VJTU 1 Mu1.0004 In1.005 0.18044703 0.00011617 -0.00013051 -0.00000002 VJTU 1 Mu1.0005 In1.005 0.18213896 0.00002486 -0.00001541 0.00000000 VJTU 1 Mu1.0006 In1.005 0.19588579 0.00010087 -0.00011334 -0.00000001 VJTU 1 Mu1.0007 In1.005 0.19959488 -0.00002341 0.00003247 0.00000000 VJTU 1 Mu1.0008 In1.005 0.20113991 0.00005630 -0.00006510 0.00000000 VJTU 1 Mu1.0009 In1.005 0.20381833 -0.00002708 0.00003181 0.00000000 VJTU 1 Mu1.0010 In1.005 0.20838889 -0.00004153 0.00004476 0.00000000 VJTU 1 Mu1.0011 In1.005 0.21150313 0.00008078 -0.00009451 -0.00000001 VJTU 1 Mu1.0012 In1.005 0.21517055 0.00000523 0.00000500 0.00000000 VJTU 1 Mu1.0013 In1.005 0.22130990 -0.00008456 0.00009139 -0.00000001 VJTU 1 Mu1.0014 In1.005 0.23226094 -0.00010065 0.00010347 -0.00000001 VJTU 1 Mu1.0015 In1.005 0.23589313 0.00002671 -0.00001525 0.00000000 VJTU 1 Mu1.0016 In1.005 0.24021985 -0.00001906 0.00001360 0.00000000 VJTU 1 Mu1.0017 In1.005 0.24317630 -0.00013750 0.00015277 -0.00000002 VJTU 1 Mu1.0018 In1.005 0.24933018 0.00032108 -0.00036174 -0.00000012 VJTU 1 Mu1.0019 In1.005 0.25738535 -0.00014998 0.00017424 -0.00000003 VJTU 1 Mu1.0020 In1.005 0.26642100 -0.00031437 0.00036971 -0.00000012 VJTU 1 Mu1.0021 In1.005 0.26702752 0.00024055 -0.00030180 -0.00000007 VJTU 1 Mu1.0022 In1.005 0.27522536 0.00012743 -0.00013480 -0.00000002 VJTU 1 Mu1.0023 In1.005 0.28293575 0.00015373 -0.00022615 -0.00000003 VJTU 1 Mu1.0024 In1.005 0.29647708 -0.00064322 0.00083435 -0.00000054 VJTU 1 Mu1.0025 In1.005 0.29795558 0.00078883 -0.00099626 -0.00000079 VJTU 1 Mu1.0001 In1.006 -0.42229759 0.00000910 0.00000260 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.38467869 -0.00021477 -0.00021868 0.00000005 VJTU 1 Mu1.0003 In1.006 -0.37895648 -0.00015195 -0.00012826 0.00000002 VJTU 1 Mu1.0004 In1.006 -0.37877124 -0.00010628 -0.00011704 0.00000001 VJTU 1 Mu1.0005 In1.006 -0.37707931 0.00022338 0.00020664 0.00000005 VJTU 1 Mu1.0006 In1.006 -0.36333248 0.00006430 0.00007431 0.00000000 VJTU 1 Mu1.0007 In1.006 -0.35962339 -0.00033226 -0.00039862 0.00000013 VJTU 1 Mu1.0008 In1.006 -0.35807835 -0.00010368 -0.00010233 0.00000001 VJTU 1 Mu1.0009 In1.006 -0.35539994 0.00031803 0.00040847 0.00000013 VJTU 1 Mu1.0010 In1.006 -0.35082938 -0.00010640 -0.00010773 0.00000001 VJTU 1 Mu1.0011 In1.006 -0.34771514 -0.00018139 -0.00024521 0.00000004 VJTU 1 Mu1.0012 In1.006 -0.34404772 0.00000857 0.00003374 0.00000000 VJTU 1 Mu1.0013 In1.006 -0.33790837 -0.00000511 -0.00001408 0.00000000 VJTU 1 Mu1.0014 In1.006 -0.32695733 0.00006664 0.00007698 0.00000001 VJTU 1 Mu1.0015 In1.006 -0.32332514 0.00002720 0.00005553 0.00000000 VJTU 1 Mu1.0016 In1.006 -0.31899841 0.00037508 0.00044929 0.00000017 VJTU 1 Mu1.0017 In1.006 -0.31604197 0.00009870 0.00011374 0.00000001 VJTU 1 Mu1.0018 In1.006 -0.30988809 -0.00033589 -0.00036172 0.00000012 VJTU 1 Mu1.0019 In1.006 -0.30183292 -0.00017426 -0.00017560 0.00000003 VJTU 1 Mu1.0020 In1.006 -0.29279726 -0.00016718 -0.00015848 0.00000003 VJTU 1 Mu1.0021 In1.006 -0.29219074 0.00001130 0.00001203 0.00000000 VJTU 1 Mu1.0022 In1.006 -0.28399291 0.00011423 0.00013186 0.00000002 VJTU 1 Mu1.0023 In1.006 -0.27628252 -0.00030736 -0.00033446 0.00000010 VJTU 1 Mu1.0024 In1.006 -0.26274119 0.00056081 0.00059364 0.00000033 VJTU 1 Mu1.0025 In1.006 -0.26126268 -0.00026521 -0.00023826 0.00000006 VJTU 1 Mu1.0026 In1.006 -0.25642729 -0.00033019 -0.00040373 0.00000013 VJTU 1 Mu1.0027 In1.006 -0.25442066 0.00058939 0.00065610 0.00000039 VJTU 1 Mu1.0028 In1.006 -0.25356658 -0.00045316 -0.00051506 0.00000023 VJTU 1 Mu1.0029 In1.006 -0.25245993 -0.00077791 -0.00084349 0.00000066 VJTU 1 Mu1.0030 In1.006 -0.24795666 -0.00022754 -0.00025112 0.00000006 VJTU 1 Mu1.0031 In1.006 -0.24276459 0.00007449 0.00011560 0.00000001 VJTU 1 Mu1.0032 In1.006 -0.23522535 0.00011324 0.00002979 0.00000000 VJTU 1 Mu1.0033 In1.006 -0.23424336 0.00004917 -0.00001291 0.00000000 VJTU 1 Mu1.0034 In1.006 -0.23176684 0.00002400 0.00016190 0.00000000 VJTU 1 Mu1.0035 In1.006 -0.23072679 -0.00035517 -0.00039158 0.00000014 VJTU 1 Mu1.0036 In1.006 -0.22930816 -0.00005996 -0.00004361 0.00000000 VJTU 1 Mu1.0037 In1.006 -0.22509324 0.00043422 0.00056865 0.00000025 VJTU 1 Mu1.0038 In1.006 -0.22456503 -0.00005238 -0.00012468 0.00000001 VJTU 1 Mu1.0039 In1.006 -0.22355088 -0.00016790 -0.00011338 0.00000002 VJTU 1 Mu1.0040 In1.006 -0.22284561 0.00018801 0.00016007 0.00000003 VJTU 1 Mu1.0041 In1.006 -0.22043538 -0.00018786 -0.00012893 0.00000002 VJTU 1 Mu1.0042 In1.006 -0.21828940 0.00026689 0.00024605 0.00000007 VJTU 1 Mu1.0043 In1.006 -0.21703456 0.00022825 0.00028648 0.00000007 VJTU 1 Mu1.0044 In1.006 -0.21566247 -0.00007294 -0.00010966 0.00000001 VJTU 1 Mu1.0045 In1.006 -0.21345197 -0.00022359 -0.00011828 0.00000003 VJTU 1 Mu1.0046 In1.006 -0.21072934 -0.00021054 -0.00012190 0.00000003 VJTU 1 Mu1.0047 In1.006 -0.20911118 -0.00008019 0.00004502 0.00000000 VJTU 1 Mu1.0048 In1.006 -0.20754932 0.00013301 0.00025824 0.00000003 VJTU 1 Mu1.0049 In1.006 -0.20680195 0.00035466 0.00034832 0.00000012 VJTU 1 Mu1.0050 In1.006 -0.20416273 -0.00034962 -0.00028836 0.00000010 VJTU 1 Mu1.0051 In1.006 -0.20223968 -0.00043784 -0.00033530 0.00000015 VJTU 1 Mu1.0052 In1.006 -0.20174354 0.00036086 0.00034508 0.00000012 VJTU 1 Mu1.0053 In1.006 -0.20006408 0.00013885 0.00011966 0.00000002 VJTU 1 Mu1.0054 In1.006 -0.19849754 -0.00041054 -0.00038897 0.00000016 VJTU 1 Mu1.0055 In1.006 -0.19644997 -0.00033865 -0.00032797 0.00000011 VJTU 1 Mu1.0056 In1.006 -0.19464985 -0.00039497 -0.00024977 0.00000010 VJTU 1 Mu1.0057 In1.006 -0.19380766 0.00099393 0.00069775 0.00000069 VJTU 1 Mu1.0058 In1.006 -0.19290967 0.00117197 0.00095746 0.00000112 VJTU 1 Mu1.0059 In1.006 -0.19031486 -0.00099677 -0.00077821 0.00000078 VJTU 1 Mu1.0060 In1.006 -0.18870040 -0.00039141 -0.00033630 0.00000013 VJTU 1 Mu1.0061 In1.006 -0.18703239 -0.00061254 -0.00057416 0.00000035 VJTU 1 Mu1.0062 In1.006 -0.18466335 0.00133325 0.00107985 0.00000144 VJTU 1 Mu1.0063 In1.006 -0.18388680 -0.00021321 -0.00008019 0.00000002 VJTU 1 Mu1.0064 In1.006 -0.18322230 0.00019056 0.00011149 0.00000002 VJTU 1 Mu1.0065 In1.006 -0.17993115 -0.00028965 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0.00011036 0.00017190 0.00000002 VJTIM 1 Mu1.0003 In1.008 In1.007 -0.27150687 0.00001181 0.00006731 0.00000000 VJTIM 1 Mu1.0004 In1.008 In1.007 -0.25981178 -0.00043338 -0.00044053 0.00000019 VJTIM 1 Mu1.0005 In1.008 In1.007 -0.22084435 -0.00003195 0.00003153 0.00000000 VJTIM 1 Mu1.0006 In1.008 In1.007 -0.21319823 0.00014914 0.00005264 0.00000001 VJTIM 1 Mu1.0007 In1.008 In1.007 -0.13577416 -0.00029868 -0.00025378 0.00000008 VJTIM 1 Mu1.0008 In1.008 In1.007 -0.11242408 -0.00000565 0.00000783 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.005 0.28215897 -0.00010056 0.00011072 -0.00000001 VJTIM 1 Mu1.0002 In1.009 In1.005 0.29394602 0.00009283 -0.00009641 -0.00000001 VJTIM 1 Mu1.0001 In1.009 In1.006 -0.27705930 0.00041091 0.00046744 0.00000019 VJTIM 1 Mu1.0002 In1.009 In1.006 -0.26527225 -0.00075175 -0.00083294 0.00000063 VJTIM 1 Mu1.0003 In1.009 In1.006 -0.23521945 0.00006695 0.00009048 0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.006 -0.22352437 0.00172594 0.00168784 0.00000291 VJTIM 1 Mu1.0005 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0.00000003 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.41080176 0.00028265 0.00034579 0.00000010 VJTIM 1 Mu1.0003 In1.009 In1.008 -0.38074896 0.00009816 0.00010744 0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.008 -0.36905388 -0.00045193 -0.00047815 0.00000022 VJTIM 1 Mu1.0005 In1.009 In1.008 -0.33008644 -0.00008254 -0.00004842 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.32244033 -0.00008768 -0.00016100 0.00000001 VJTIM 1 Mu1.0007 In1.009 In1.008 -0.24501625 0.00015036 0.00006240 0.00000001 VJTIM 1 Mu1.0008 In1.009 In1.008 -0.22166618 -0.00011448 -0.00006742 0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.004 0.25812948 0.00036495 -0.00034766 -0.00000013 VJTIM 1 Mu1.0002 In1.010 In1.004 0.26991654 -0.00048974 0.00047111 -0.00000023 VJTIM 1 Mu1.0003 In1.010 In1.004 0.29996933 -0.00016546 0.00018391 -0.00000003 VJTIM 1 Mu1.0001 In1.010 In1.005 0.23335495 -0.00015777 0.00015502 -0.00000002 VJTIM 1 Mu1.0002 In1.010 In1.005 0.24514200 0.00026601 -0.00025168 -0.00000007 VJTIM 1 Mu1.0003 In1.010 In1.005 0.27519480 -0.00007218 0.00008252 -0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.005 0.28688989 -0.00002241 0.00001186 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.32586332 0.00066028 0.00069993 0.00000046 VJTIM 1 Mu1.0002 In1.010 In1.006 -0.31407627 -0.00099015 -0.00098648 0.00000098 VJTIM 1 Mu1.0003 In1.010 In1.006 -0.28402347 0.00014328 0.00020686 0.00000003 VJTIM 1 Mu1.0004 In1.010 In1.006 -0.27232838 0.00270244 0.00278337 0.00000752 VJTIM 1 Mu1.0005 In1.010 In1.006 -0.23336095 0.00002341 0.00009564 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.22571483 0.00074798 0.00072255 0.00000054 VJTIM 1 Mu1.0007 In1.010 In1.006 -0.14829076 0.00073978 0.00033682 0.00000025 VJTIM 1 Mu1.0008 In1.010 In1.006 -0.12494068 -0.00060023 -0.00030732 0.00000018 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.38850493 0.00042702 0.00049126 0.00000021 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.37671788 -0.00071354 -0.00073360 0.00000052 VJTIM 1 Mu1.0003 In1.010 In1.007 -0.34666508 0.00039253 0.00040402 0.00000016 VJTIM 1 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0.00010728 0.00000002 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.49774702 -0.00006231 -0.00005898 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.48595997 -0.00009002 -0.00003556 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.45590717 -0.00010231 -0.00010366 0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.44421209 0.00000807 -0.00003460 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.40524465 -0.00149127 -0.00008003 0.00000012 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.39759854 0.00296296 0.00166488 0.00000493 VJTIM 1 Mu1.0007 In1.010 In1.009 -0.32017446 0.00045078 0.00021033 0.00000009 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.29682439 -0.00012138 -0.00016170 0.00000002 VJTIM 1 Mu1.0001 In2.004 In2.002 0.28885709 -0.00002543 0.00001972 0.00000000 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.33759712 -0.00006137 0.00020155 -0.00000001 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.32581007 0.00441345 0.00477319 0.00002107 VJTIM 1 Mu1.0003 In2.004 In2.003 -0.29575727 -0.00021404 -0.00022123 0.00000005 VJTIM 1 Mu1.0004 In2.004 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0.00000104 VJTIM 1 Mu1.0005 In2.005 In2.003 -0.29460451 0.00012808 0.00014890 0.00000002 VJTIM 1 Mu1.0006 In2.005 In2.003 -0.28695840 0.00065034 0.00070472 0.00000046 VJTIM 1 Mu1.0007 In2.005 In2.003 -0.20953432 0.00013136 0.00012210 0.00000002 VJTIM 1 Mu1.0008 In2.005 In2.003 -0.18618425 -0.00012844 -0.00011347 0.00000001 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.50430646 0.00003168 -0.00027703 -0.00000001 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.49251940 -0.00421194 -0.00439985 0.00001853 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.46246660 -0.00012838 -0.00010019 0.00000001 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.45077152 0.00003858 0.00007992 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.41180408 -0.00007228 -0.00008599 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.40415797 0.00002983 0.00002635 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.32673389 0.00009130 0.00011766 0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.30338382 -0.00001387 -0.00002614 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.20799125 0.00042070 -0.00035887 -0.00000015 VJTIM 1 Mu1.0002 In2.006 In2.002 0.21977830 -0.00028534 0.00022161 -0.00000006 VJTIM 1 Mu1.0003 In2.006 In2.002 0.24983110 0.00000700 -0.00000985 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.002 0.26152619 0.00012695 -0.00012034 -0.00000002 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.41846297 -0.00092760 -0.00104933 0.00000097 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.40667591 0.00054501 0.00052181 0.00000028 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.37662312 -0.00060958 -0.00064803 0.00000040 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.36492803 -0.00099871 -0.00106712 0.00000107 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.32596059 -0.00019589 -0.00023302 0.00000005 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.31831448 -0.00078484 -0.00086070 0.00000068 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.24089040 -0.00000925 -0.00000529 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.003 -0.21754033 0.00007401 0.00006385 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.53566254 -0.00001426 -0.00006915 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.52387548 -0.00059833 -0.00061808 0.00000037 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.49382269 0.00001957 -0.00000610 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.48212760 0.00004058 0.00001744 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.44316016 -0.00000820 -0.00001408 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.43551405 -0.00002504 -0.00002077 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.35808997 -0.00001286 -0.00000897 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.33473990 0.00002582 0.00002483 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.58517230 0.00027685 0.00026045 0.00000007 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.57338524 -0.00053142 -0.00051893 0.00000028 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.54333245 0.00017227 0.00015458 0.00000003 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.53163736 0.00026287 0.00024294 0.00000006 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.49266993 0.00007528 0.00008416 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.48502381 0.00023833 0.00026878 0.00000006 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.40759974 0.00000168 0.00000256 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.38424966 -0.00002150 -0.00002372 0.00000000 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.38422676 -0.00000847 -0.00000382 0.00000000 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.37243971 0.00012467 0.00014997 0.00000002 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.34238691 0.00017777 0.00021731 0.00000004 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.33069182 0.00027147 0.00043510 0.00000012 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.29172439 -0.00002979 -0.00000659 0.00000000 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.28407828 0.00008794 0.00006352 0.00000001 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.20665420 -0.00126699 -0.00104894 0.00000133 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.18330412 0.00082250 0.00082819 0.00000068 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.39089908 0.00009464 0.00009837 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.37911203 0.00000279 0.00000254 0.00000000 VJTIM 1 Mu1.0003 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In3.005 -0.45659066 -0.00124938 -0.00170514 0.00000213 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.41762322 0.00003579 0.00002861 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.40997711 -0.00020058 -0.00015292 0.00000003 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.33255303 0.00373434 0.00329049 0.00001229 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.30920296 -0.00196650 -0.00155664 0.00000306 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51679791 -0.00016700 -0.00014576 0.00000002 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.50501086 0.00008002 0.00014424 0.00000001 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.47495806 0.00016651 0.00010220 0.00000002 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.46326298 -0.00123207 -0.00123924 0.00000153 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.42429554 -0.00028119 -0.00024509 0.00000007 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.41664943 0.00017482 0.00010807 0.00000002 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.33922535 -0.00275272 -0.00268671 0.00000740 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.31587528 0.00123088 0.00088164 0.00000109 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.48223096 0.00034072 0.00036149 0.00000012 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47044391 -0.00176279 -0.00179869 0.00000317 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.44039111 0.00016619 0.00013577 0.00000002 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.42869603 -0.00004239 -0.00001118 0.00000000 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.38972859 -0.00017134 -0.00018254 0.00000003 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.38208248 0.00014313 0.00016226 0.00000002 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.30465840 -0.00021107 -0.00023923 0.00000005 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.28130833 -0.00002859 -0.00003013 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.008 0.28445941 -0.00000105 -0.00000100 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.29627888 0.00001486 -0.00001999 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.25810522 0.00008288 -0.00009051 -0.00000001 VJTIM 2 Mu2.0002 In2.002 In1.009 0.26992468 0.00004923 -0.00005428 0.00000000 VJTIM 2 Mu2.0003 In2.002 In1.009 0.28572890 0.00044447 -0.00050175 -0.00000022 VJTIM 2 Mu2.0004 In2.002 In1.009 0.29755612 -0.00145900 0.00173785 -0.00000254 VJTIM 2 Mu2.0001 In2.002 In1.010 0.20930120 0.00005422 -0.00006102 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.010 0.22112067 0.00022324 -0.00022892 -0.00000005 VJTIM 2 Mu2.0003 In2.002 In1.010 0.23692488 0.00051965 -0.00054224 -0.00000028 VJTIM 2 Mu2.0004 In2.002 In1.010 0.24875210 -0.00216378 0.00232756 -0.00000504 VJTIM 2 Mu2.0005 In2.002 In1.010 0.29098692 0.00002883 -0.00002983 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.19646529 -0.00002803 -0.00000959 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.18464583 0.00022666 0.00019174 0.00000004 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.16884162 0.00001604 0.00000268 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.15701440 -0.00102898 -0.00082947 0.00000085 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.11477957 -0.00005153 -0.00006607 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.10311152 0.00139174 0.00075652 0.00000105 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.08707242 0.00069599 0.00037105 0.00000026 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.07517663 0.00282311 0.00121186 0.00000342 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.06507592 -0.00005397 -0.00000373 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.05702503 -0.00010583 -0.00005267 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.03386504 -0.00034237 -0.00004241 0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.02872440 -0.00024997 -0.00003468 0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.25910690 -0.00013954 -0.00007661 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.24728744 0.00078536 0.00086127 0.00000068 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.23148323 0.00003561 -0.00007112 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.21965601 -0.00324233 -0.00326593 0.00001059 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.17742118 0.00002805 0.00001945 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.16575313 -0.00021503 -0.00014996 0.00000003 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.14971403 -0.00017634 -0.00012601 0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.13781824 -0.00068952 -0.00045357 0.00000031 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.12771753 -0.00087732 -0.00022188 0.00000019 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.11966664 0.00169231 0.00078935 0.00000134 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.09650665 -0.00404616 -0.00123627 0.00000500 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.09136601 -0.00293936 -0.00109856 0.00000323 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.34199480 0.00001949 0.00001272 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.33017534 -0.00008385 -0.00008840 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.31437113 0.00008266 0.00006583 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.30254391 0.00027786 0.00034467 0.00000010 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.26030909 0.00000455 0.00006196 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.24864103 -0.00043641 -0.00040571 0.00000018 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.23260193 -0.00026930 -0.00034764 0.00000009 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.22070615 -0.00024208 -0.00028712 0.00000007 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.21060544 -0.00012810 -0.00007274 0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.20255454 0.00016921 0.00014143 0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.17939455 -0.00029648 -0.00012777 0.00000004 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.17425391 -0.00024905 -0.00013255 0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.36834899 0.00035711 0.00034142 0.00000012 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.35652953 -0.00127219 -0.00141534 0.00000180 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.34072532 -0.00072468 -0.00079326 0.00000057 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.32889810 0.00435631 0.00489335 0.00002132 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.28666328 -0.00016032 -0.00017735 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.27499522 -0.00043596 -0.00040343 0.00000018 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.25895612 -0.00002163 -0.00001493 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.24706034 0.00024402 0.00029460 0.00000007 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.23695963 -0.00060002 -0.00014841 0.00000009 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.22890873 0.00063390 0.00012621 0.00000008 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.20574874 -0.00300020 -0.00126617 0.00000380 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.20060810 -0.00242176 -0.00129619 0.00000314 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.41715301 0.00057577 0.00047439 0.00000027 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.40533355 -0.00222165 -0.00253778 0.00000564 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.38952934 -0.00108993 -0.00105973 0.00000116 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.37770212 0.00684150 0.00785379 0.00005373 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.33546730 -0.00031687 -0.00030876 0.00000010 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.32379924 -0.00047790 -0.00046951 0.00000022 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.30776014 0.00000883 -0.00000048 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.29586435 0.00064827 0.00069827 0.00000045 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.28576365 -0.00002880 -0.00023116 0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.27771275 -0.00098202 -0.00071230 0.00000070 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.25455276 0.00118074 0.00038493 0.00000045 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.24941212 0.00141639 0.00081707 0.00000116 VJTIM 2 Mu2.0001 In2.004 In1.004 0.27032794 -0.00003654 0.00004203 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.28214741 -0.00005960 0.00006642 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.004 0.29795162 -0.00037947 0.00041195 -0.00000016 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24555341 0.00007333 -0.00007789 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25737287 0.00003157 -0.00005290 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.005 0.27317708 0.00020688 -0.00022985 -0.00000005 VJTIM 2 Mu2.0004 In2.004 In1.005 0.28500430 0.00001297 -0.00003066 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31366486 0.00006477 0.00006293 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.30184540 -0.00029444 -0.00031826 0.00000009 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.28604118 -0.00042987 -0.00052630 0.00000023 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.27421397 0.00029818 0.00036447 0.00000011 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.23197914 0.00003956 0.00004987 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.22031109 -0.00127868 -0.00116951 0.00000150 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.20427199 0.00009413 0.00006439 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.19237620 0.00240698 0.00203721 0.00000490 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.18227549 0.00009184 0.00005441 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.17422460 0.00010057 0.00013365 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.15106461 -0.00030634 -0.00014678 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.14592397 -0.00020246 -0.00012784 0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37630647 0.00016488 0.00015478 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.36448701 -0.00107331 -0.00128771 0.00000138 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.34868279 -0.00022383 -0.00041293 0.00000009 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.33685558 -0.00163992 -0.00186552 0.00000306 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.29462075 0.00013327 0.00012267 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.28295270 0.00073974 0.00074007 0.00000055 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.26691360 -0.00008435 -0.00007010 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.25501781 -0.00024248 -0.00027299 0.00000007 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.24491710 0.00065685 0.00010835 0.00000007 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.23686621 -0.00260093 -0.00190910 0.00000497 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.21370622 -0.00280233 -0.00118192 0.00000331 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.20856558 -0.00256045 -0.00184872 0.00000473 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.45919437 0.00001314 0.00001126 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.44737491 0.00006249 0.00006358 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.43157070 0.00015518 0.00019391 0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.41974348 -0.00017828 -0.00023161 0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.37750866 -0.00010323 -0.00011064 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.36584060 0.00042140 0.00041024 0.00000017 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.34980150 0.00012609 0.00010561 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.33790571 -0.00037114 -0.00037888 0.00000014 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.32780501 0.00002519 -0.00001686 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.31975411 -0.00026843 -0.00025223 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.29659412 -0.00020748 -0.00007602 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.29145348 -0.00022206 -0.00016176 0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48554856 0.00014365 0.00020122 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.47372910 0.00075570 0.00082338 0.00000062 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.45792489 -0.00001251 0.00004364 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.44609767 0.00230904 0.00248248 0.00000573 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.40386285 0.00005538 0.00005564 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.39219479 -0.00010848 -0.00014013 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.37615569 0.00001742 0.00003405 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.36425991 0.00022381 0.00018883 0.00000004 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.35415920 0.00060852 0.00014101 0.00000009 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.34610830 -0.00144705 -0.00073523 0.00000106 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.32294831 -0.00239677 -0.00103054 0.00000247 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.31780767 -0.00216303 -0.00146583 0.00000317 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53435258 0.00028896 0.00033738 0.00000010 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.52253312 0.00155985 0.00169328 0.00000264 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.50672891 -0.00023597 -0.00010349 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.49490169 0.00416984 0.00459217 0.00001915 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.45266686 0.00017621 0.00015858 0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.44099881 -0.00023519 -0.00029095 0.00000007 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.42495971 0.00002221 0.00002320 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.41306392 0.00039916 0.00047194 0.00000019 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.40296322 -0.00022080 0.00000423 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.39491232 0.00034894 -0.00009416 -0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.37175233 0.00103878 0.00038263 0.00000040 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.36661169 0.00126212 0.00082986 0.00000105 VJTIM 2 Mu2.0001 In2.005 In1.004 0.22081818 0.00002529 -0.00002693 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.23263764 0.00014876 -0.00015228 -0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.004 0.24844186 0.00053200 -0.00051746 -0.00000028 VJTIM 2 Mu2.0004 In2.005 In1.004 0.26026908 -0.00072646 0.00071814 -0.00000052 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19604365 -0.00009347 0.00009789 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.005 0.20786311 -0.00021824 0.00023170 -0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.005 0.22366732 -0.00017167 0.00015676 -0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.005 0.23549454 0.00035037 -0.00032824 -0.00000012 VJTIM 2 Mu2.0005 In2.005 In1.005 0.27772936 -0.00005496 0.00007151 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.005 0.28939742 0.00024532 -0.00023699 -0.00000006 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36317462 -0.00018521 -0.00018803 0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.35135516 0.00063382 0.00069620 0.00000044 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.33555095 0.00099164 0.00110346 0.00000109 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.32372373 -0.00163970 -0.00177506 0.00000291 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.28148891 0.00003550 0.00005068 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.26982085 0.00242823 0.00240775 0.00000585 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.25378175 0.00004474 0.00006585 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.24188596 0.00106533 0.00096683 0.00000103 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.23178526 -0.00026901 -0.00016678 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.22373436 -0.00006936 -0.00013143 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.20057437 -0.00005977 -0.00001909 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.19543373 -0.00014893 -0.00011184 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42581623 -0.00039598 -0.00029186 0.00000012 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.41399677 0.00224043 0.00262214 0.00000587 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.39819256 0.00070961 0.00072089 0.00000051 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.38636534 -0.00188295 -0.00205264 0.00000387 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.34413052 -0.00024657 -0.00023399 0.00000006 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.33246246 -0.00114251 -0.00114644 0.00000131 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.31642336 0.00000159 0.00001036 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.30452757 -0.00052071 -0.00046155 0.00000024 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.29442687 -0.00120226 -0.00001147 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.28637597 0.00425558 0.00316249 0.00001346 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.26321598 -0.00143135 -0.00081115 0.00000116 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.25807534 -0.00134306 -0.00095674 0.00000128 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.50870413 -0.00001192 0.00000262 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.49688467 -0.00008537 -0.00010884 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.48108046 -0.00039275 -0.00042166 0.00000017 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.46925324 0.00054468 0.00058031 0.00000032 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.42701842 0.00000537 0.00004802 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.41535036 -0.00015910 -0.00024215 0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.39931126 0.00007273 0.00004403 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.38741548 -0.00020528 -0.00019141 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.37731477 -0.00003946 0.00006633 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0.00026565 -0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.005 0.24637328 -0.00001250 0.00000846 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.005 0.25804133 0.00018613 -0.00017693 -0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.005 0.27408044 0.00002724 -0.00003082 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.005 0.28597622 -0.00003737 0.00004236 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.29607693 -0.00017470 0.00025296 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.39453070 0.00061580 0.00068583 0.00000042 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.38271124 -0.00074732 -0.00080782 0.00000060 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.36690703 -0.00118495 -0.00137546 0.00000163 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.35507981 0.00169041 0.00189548 0.00000320 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.31284499 0.00001632 0.00002104 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.30117693 0.00043668 0.00044318 0.00000019 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.28513783 -0.00011338 -0.00011902 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.006 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0.00015381 0.00018757 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.40061995 0.00041385 0.00043819 0.00000018 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.37745996 -0.00001796 -0.00001244 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.37231932 0.00005222 0.00007284 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.56641441 -0.00005581 -0.00005277 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.55459495 -0.00030061 -0.00032420 0.00000010 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.53879073 -0.00003536 -0.00005588 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.52696351 0.00009933 0.00012331 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.48472869 0.00003172 -0.00000768 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.47306064 0.00004261 0.00000601 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.45702154 0.00000999 0.00000054 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.44512575 -0.00006713 -0.00005130 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.43502504 -0.00019593 -0.00001848 0.00000000 VJTIM 2 Mu2.0010 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0.00027329 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.45261817 0.00000432 -0.00002065 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.44747753 0.00006321 0.00004191 0.00000000 VJTIM 2 Mu2.0004 In4.001 In3.002 4.19312875 -0.10767932 0.02578040 -0.00277602 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.41523656 -0.00002442 -0.00002808 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.40341710 0.00006122 0.00007767 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.38761289 -0.00000160 -0.00000890 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.37578567 0.00030673 0.00037650 0.00000012 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.33355085 0.00009917 0.00014529 0.00000001 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.32188279 0.00027914 0.00037239 0.00000010 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.30584369 0.00011691 0.00019958 0.00000002 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.29394790 -0.00119966 -0.00147144 0.00000177 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.28384720 -0.00002814 -0.00003070 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.004 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VJTIM 2 Mu2.0011 In4.002 In3.005 -0.34318934 0.00201069 0.00129302 0.00000260 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.33804870 0.00249972 0.00211680 0.00000529 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.51246191 -0.00008599 -0.00005856 0.00000001 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.50064245 0.00018304 0.00013628 0.00000002 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.48483824 -0.00006882 -0.00000736 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.47301102 -0.00048380 -0.00039734 0.00000019 VJTIM 2 Mu2.0005 In4.002 In3.006 -0.43077620 0.00012016 0.00007200 0.00000001 VJTIM 2 Mu2.0006 In4.002 In3.006 -0.41910814 -0.00015727 -0.00013631 0.00000002 VJTIM 2 Mu2.0007 In4.002 In3.006 -0.40306904 -0.00023994 -0.00031357 0.00000008 VJTIM 2 Mu2.0008 In4.002 In3.006 -0.39117326 0.00007358 0.00011203 0.00000001 VJTIM 2 Mu2.0009 In4.002 In3.006 -0.38107255 0.00019226 0.00025016 0.00000005 VJTIM 2 Mu2.0010 In4.002 In3.006 -0.37302165 -0.00110101 -0.00092431 0.00000102 VJTIM 2 Mu2.0011 In4.002 In3.006 -0.34986166 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In4.002 In3.007 -0.37339450 0.00020093 0.00015633 0.00000003 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.42802556 -0.00001283 -0.00001548 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.41620610 0.00000851 0.00000929 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.40040188 -0.00016001 -0.00019019 0.00000003 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.38857466 0.00045840 0.00057929 0.00000027 VJTIM 2 Mu2.0005 In4.003 In3.004 -0.34633984 0.00008167 0.00010273 0.00000001 VJTIM 2 Mu2.0006 In4.003 In3.004 -0.33467179 -0.00002562 -0.00000470 0.00000000 VJTIM 2 Mu2.0007 In4.003 In3.004 -0.31863269 0.00006264 0.00024772 0.00000002 VJTIM 2 Mu2.0008 In4.003 In3.004 -0.30673690 -0.00240518 -0.00284143 0.00000683 VJTIM 2 Mu2.0009 In4.003 In3.004 -0.29663619 0.00007281 0.00006253 0.00000000 VJTIM 2 Mu2.0010 In4.003 In3.004 -0.28858529 -0.00001397 0.00001242 0.00000000 VJTIM 2 Mu2.0011 In4.003 In3.004 -0.26542530 -0.00034139 -0.00032993 0.00000011 VJTIM 2 Mu2.0012 In4.003 In3.004 -0.26028467 -0.00029339 -0.00026928 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Mu4.0010 In4.003 In1.008 -0.33808773 0.00009532 0.00008180 0.00000001 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.31683510 -0.00050239 -0.00032049 0.00000016 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.31174989 0.00035264 0.00022869 0.00000008 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.50567481 -0.00000878 0.00002046 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.49392993 0.00055669 0.00064085 0.00000036 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.47804728 0.00034992 0.00025365 0.00000009 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.46620346 0.00424585 0.00466457 0.00001981 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.42390404 -0.00020295 -0.00024049 0.00000005 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.41181426 0.00010554 0.00009038 0.00000001 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.39626044 -0.00001984 -0.00005884 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.38440471 -0.00040243 -0.00043373 0.00000017 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.37079468 -0.00045567 -0.00029358 0.00000013 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.36444192 0.00007215 -0.00006807 0.00000000 VJTIM 4 Mu4.0011 In4.003 In1.009 -0.34318929 -0.00374394 -0.00152003 0.00000569 VJTIM 4 Mu4.0012 In4.003 In1.009 -0.33810409 0.00367845 0.00235446 0.00000866 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.55447883 -0.00000359 0.00003493 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.54273395 0.00111314 0.00116678 0.00000130 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.52685130 0.00068596 0.00042042 0.00000029 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.51500747 0.00712988 0.00786734 0.00005609 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.47270806 -0.00040040 -0.00036975 0.00000015 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.46061828 0.00008263 0.00001905 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.44506446 -0.00017380 -0.00018306 0.00000003 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.43320872 -0.00085802 -0.00097661 0.00000084 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.41959870 -0.00048837 -0.00062800 0.00000031 VJTIM 4 Mu4.0010 In4.003 In1.010 -0.41324594 -0.00007065 -0.00003880 0.00000000 VJTIM 4 Mu4.0011 In4.003 In1.010 -0.39199331 0.00160261 0.00052322 0.00000084 VJTIM 4 Mu4.0012 In4.003 In1.010 -0.38690810 -0.00205354 -0.00124683 0.00000256 ATVX 1 Mu1.0070 Se1.034 1.65155013 0.04504123 -0.02512679 -0.00113174 ATVX 1 Mu1.0049 Se1.036 1.91381173 -0.05304800 0.02622566 -0.00139122 AIVX 1 Mu1.0001 In1.008 Se1.014 0.28973922 -0.00000043 -0.00000375 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.014 0.26338503 -0.00000111 0.00000178 0.00000000 AIVX 1 Mu1.0002 In1.009 Se1.014 0.29364905 0.00014174 -0.00014903 -0.00000002 AIVX 1 Mu1.0001 In1.010 Se1.014 0.21458102 -0.00000156 0.00000109 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.014 0.24484503 0.00020116 -0.00024288 -0.00000005 AIVX 1 Mu1.0003 In1.010 Se1.014 0.27812324 0.00000143 0.00000817 0.00000000 AIVX 1 Mu1.0004 In1.010 Se1.014 0.29316542 -0.00001591 0.00002020 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.015 0.29595895 0.00000211 0.00000185 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.015 0.24715493 -0.00000055 0.00000141 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.015 0.27741895 0.00007044 -0.00011242 -0.00000001 AIVX 1 Mu1.0001 In1.010 Se1.016 0.25906820 0.00000253 -0.00000400 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.016 0.28933221 -0.00015171 0.00019658 -0.00000003 AIVX 1 Mu1.0001 In2.004 Se2.009 0.29229051 -0.00000131 0.00000392 0.00000000 AIVX 1 Mu1.0001 In2.005 Se2.009 0.24278075 -0.00000245 -0.00000127 0.00000000 AIVX 1 Mu1.0002 In2.005 Se2.009 0.27304477 0.00012466 -0.00012503 -0.00000002 AIVX 1 Mu1.0001 In2.006 Se2.009 0.21142467 0.00000469 -0.00000629 0.00000000 AIVX 1 Mu1.0002 In2.006 Se2.009 0.24168869 -0.00010639 0.00008917 -0.00000001 AIVX 1 Mu1.0003 In2.006 Se2.009 0.27496690 -0.00021948 0.00035861 -0.00000008 AIVX 1 Mu1.0004 In2.006 Se2.009 0.29000908 -0.00001502 0.00003499 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.010 0.29586967 0.00000471 -0.00001431 0.00000000 AIVX 1 Mu1.0001 In3.005 Se3.011 0.25805814 0.00000259 -0.00000362 0.00000000 AIVX 1 Mu1.0002 In3.005 Se3.011 0.28832216 -0.00003981 0.00001666 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.011 0.25138582 -0.00000021 0.00000041 0.00000000 AIVX 1 Mu1.0002 In3.006 Se3.011 0.28164984 -0.00005119 0.00007306 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.011 0.22271234 -0.00000263 0.00000413 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.011 0.25297636 0.00006919 -0.00004723 0.00000000 AIVX 1 Mu1.0003 In3.007 Se3.011 0.28625457 -0.00004831 0.00004998 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.012 0.29349349 -0.00000584 -0.00000619 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.012 0.26482001 0.00000765 -0.00001254 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.012 0.29508403 0.00019706 -0.00030767 -0.00000006 AIVX 1 Mu1.0001 In3.007 Se3.013 0.29781957 -0.00000259 0.00000531 0.00000000 AIVX 1 Mu1.0001 In4.003 Se4.006 0.28966373 0.00000951 -0.00002509 0.00000000 AIVX 2 Mu2.0001 In2.005 Se1.014 0.28149257 -0.00015937 0.00020671 -0.00000003 AIVX 2 Mu2.0002 In2.005 Se1.014 0.29978012 0.00005825 -0.00011301 -0.00000001 AIVX 2 Mu2.0001 In2.006 Se1.014 0.25013649 -0.00019415 0.00024433 -0.00000005 AIVX 2 Mu2.0002 In2.006 Se1.014 0.26842404 0.00002604 -0.00003616 0.00000000 AIVX 2 Mu2.0003 In2.006 Se1.014 0.29460568 0.00050859 -0.00071201 -0.00000036 AIVX 2 Mu2.0001 In2.006 Se1.015 0.28271041 0.00015380 -0.00012703 -0.00000002 AIVX 2 Mu2.0001 In2.006 Se1.016 0.29462367 0.00021096 -0.00028277 -0.00000006 AIVX 3 Mu3.0001 In3.005 Se1.014 0.29771555 -0.00004526 0.00003537 0.00000000 AIVX 3 Mu3.0001 In3.006 Se1.014 0.29104323 -0.00003377 0.00005500 0.00000000 AIVX 3 Mu3.0001 In3.007 Se1.014 0.26236975 0.00015165 -0.00019601 -0.00000003 AIVX 3 Mu3.0001 In3.007 Se1.015 0.29494367 -0.00006848 0.00007450 -0.00000001 AIVX 3 Mu3.0005 In3.004 Se1.024 0.75203322 -0.02978141 0.03043150 -0.00090629 AIVX 3 Mu3.0001 In1.010 Se3.011 0.26942143 0.00003568 -0.00004124 0.00000000 AIVX 3 Mu3.0001 In2.006 Se4.006 0.27615843 -0.00001453 0.00002459 0.00000000 AIVX 4 Mu4.0001 In2.005 Se3.011 0.28359462 0.00002944 -0.00002473 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.011 0.25223854 -0.00001500 0.00003021 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.011 0.27288819 0.00000719 -0.00001101 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.012 0.29434621 -0.00010472 0.00019219 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.27650206 0.00022268 -0.00026859 -0.00000006 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.26923688 -0.00028652 0.00034648 -0.00000010 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.28739056 -0.00019654 0.00025853 -0.00000005 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.23788080 0.00020785 -0.00023977 -0.00000005 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27045472 0.00168610 -0.00207444 -0.00000350 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28236798 -0.00012997 0.00016173 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.20652472 0.00004292 -0.00004543 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.28918966 -0.00010186 0.00013950 -0.00000001 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.23909864 -0.00167496 0.00195095 -0.00000327 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.25101190 -0.00013602 0.00016156 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.27758171 0.00003020 -0.00003419 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27334571 -0.00119334 0.00149033 -0.00000178 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28463338 -0.00010362 0.00013910 -0.00000001 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28765943 -0.00081552 0.00103304 -0.00000084 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27487043 -0.00032120 0.00041250 -0.00000013 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29137039 0.00089928 -0.00113453 -0.00000102 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27898708 0.00024188 -0.00030100 -0.00000007 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29643502 0.00021973 -0.00030958 -0.00000007 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24763100 0.00025611 -0.00029776 -0.00000008 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27554634 0.00053113 -0.00070152 -0.00000037 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28020492 -0.00111079 0.00142272 -0.00000158 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29211818 -0.00031721 0.00039734 -0.00000013 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27583074 -0.00105830 0.00134076 -0.00000142 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.24447466 -0.00218579 0.00263812 -0.00000577 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.27239000 -0.00010182 0.00014831 -0.00000002 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29110813 -0.00096306 0.00127477 -0.00000123 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28443581 -0.00016734 0.00019525 -0.00000003 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28711841 -0.00008961 0.00010632 -0.00000001 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25576233 -0.00017136 0.00021365 -0.00000004 VJAIP 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28367767 0.00009256 -0.00012054 -0.00000001 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29787000 -0.00132738 0.00171428 -0.00000228 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27764529 0.00020974 -0.00020993 -0.00000004 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28067134 -0.00002122 0.00002627 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29923842 -0.00012740 0.00016102 -0.00000002 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26788234 0.00000084 0.00000627 0.00000000 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27448895 -0.00047893 0.00062487 -0.00000030 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28469697 0.00001716 -0.00002019 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.27743180 -0.00000462 0.00001026 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29558548 0.00004213 -0.00004901 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24607571 -0.00005183 0.00006393 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28818338 -0.00003767 0.00003355 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.21471963 0.00000313 -0.00000353 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.29466675 0.00012027 -0.00015410 -0.00000002 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.25682730 -0.00005868 0.00008514 0.00000000 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.28982686 -0.00000044 0.00000035 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.28577662 -0.00006529 0.00008749 -0.00000001 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29143398 0.00007452 -0.00009052 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.28388788 -0.00001232 0.00001575 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27721556 -0.00002712 0.00003562 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27989816 -0.00024884 0.00026749 -0.00000007 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24854208 -0.00005273 0.00005570 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27602216 -0.00010108 0.00012824 -0.00000001 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.28111600 0.00044199 -0.00060137 -0.00000027 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.29302926 0.00011874 -0.00016508 -0.00000002 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28694984 -0.00001822 0.00001614 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25559376 -0.00004492 0.00005391 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28307384 -0.00016142 0.00020523 -0.00000003 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29770143 0.00006910 -0.00008718 -0.00000001 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.29368684 0.00002105 0.00000578 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.26233076 -0.00003532 0.00006480 0.00000000 VJAIP 4 Mu4.0002 Se4.006 In2.006 In2.006 0.28981085 -0.00014736 0.00017055 -0.00000003 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.28739056 0.00025253 -0.00032501 -0.00000008 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.23788080 -0.00027701 0.00031313 -0.00000009 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27045472 0.00064966 -0.00078226 -0.00000051 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28236798 0.00036098 -0.00043373 -0.00000016 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27334571 -0.00066287 0.00082902 -0.00000055 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28463338 0.00003745 -0.00001899 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28765943 -0.00120422 0.00148936 -0.00000179 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27487043 -0.00045299 0.00056317 -0.00000026 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29137039 0.00134069 -0.00165472 -0.00000222 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27898708 0.00004954 -0.00007058 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29643502 -0.00030321 0.00042996 -0.00000013 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24763100 -0.00022448 0.00024793 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27554634 0.00009947 -0.00012070 -0.00000001 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28020492 -0.00060330 0.00076657 -0.00000046 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29211818 0.00021682 -0.00024580 -0.00000005 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27583074 -0.00061382 0.00074426 -0.00000046 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29110813 -0.00141502 0.00182025 -0.00000258 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28443581 -0.00024265 0.00028217 -0.00000007 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28711841 -0.00026270 0.00030947 -0.00000008 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25576233 -0.00025841 0.00031087 -0.00000008 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28367767 0.00006576 -0.00008456 -0.00000001 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29787000 -0.00197390 0.00252876 -0.00000499 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27764529 0.00020382 -0.00025423 -0.00000005 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28067134 -0.00005379 0.00007178 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29923842 0.00007655 -0.00009871 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26788234 -0.00000188 -0.00000119 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27448895 0.00071936 -0.00091399 -0.00000066 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29558548 -0.00001430 0.00002328 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24607571 -0.00000255 0.00000312 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28818338 0.00000363 -0.00000570 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29143398 -0.00000034 -0.00000007 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.28388788 -0.00004340 0.00005578 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27721556 0.00000349 -0.00000506 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27989816 -0.00016353 0.00019391 -0.00000003 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24854208 -0.00003703 0.00004290 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27602216 0.00004815 -0.00005790 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.28111600 -0.00060164 0.00079951 -0.00000048 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.29302926 0.00002542 -0.00002584 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28694984 0.00002111 -0.00002932 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25559376 0.00000127 -0.00000170 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28307384 -0.00001304 0.00001725 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29770143 -0.00004848 0.00007289 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.29368684 0.00002243 -0.00002937 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9920 1.9916 1.9900 1.9893 1.9872 1.9849 1.9783 1.9763 1.9759 1 FE 1s 0.5814 -0.0918 0.0712 0.0527 0.0856 0.0222 -0.1148 -0.0021 0.0833 -0.0698 2 FE 1s 1.0265 -0.1740 0.1347 0.0959 0.1557 0.0400 -0.2101 -0.0044 0.1696 -0.1430 3 FE 1s 0.6649 -0.1153 0.0929 0.0878 0.1496 0.0421 -0.2263 -0.0032 0.1204 -0.0995 4 FE 1s 0.0737 0.1365 -0.1035 -0.0414 -0.0676 -0.0068 0.0552 0.0043 -0.1665 0.1446 5 FE 1s -0.0121 -0.0167 0.0111 -0.0049 -0.0082 -0.0046 0.0107 -0.0009 0.0432 -0.0382 6 FE 1s 0.0066 -0.0064 0.0032 -0.0086 -0.0179 -0.0071 0.0430 0.0001 -0.0037 0.0024 7 FE 2px 0.0000 0.0426 0.0521 0.0815 -0.0389 -0.1069 -0.0150 -0.0164 0.0163 0.0219 8 FE 2px 0.0003 0.2800 0.3415 0.5399 -0.2560 -0.7140 -0.0997 -0.1118 0.1120 0.1499 9 FE 2px 0.0004 0.1495 0.1828 0.2597 -0.1173 -0.4014 -0.0538 -0.0403 0.0545 0.0721 10 FE 2px 0.0002 0.0459 0.0645 0.0356 -0.0400 0.0882 0.0065 0.0312 -0.0466 -0.0553 11 FE 2px -0.0009 0.0406 0.0591 0.1435 -0.1197 0.2248 0.0190 -0.0471 -0.0292 -0.0335 12 FE 2pz -0.0002 -0.0493 0.0233 -0.0605 -0.1012 -0.0053 -0.0833 0.0001 -0.0287 0.0268 13 FE 2pz -0.0012 -0.3233 0.1516 -0.4003 -0.6685 -0.0334 -0.5588 0.0012 -0.1969 0.1832 14 FE 2pz -0.0083 -0.1764 0.0858 -0.2022 -0.3349 -0.0105 -0.3337 0.0004 -0.0895 0.0839 15 FE 2pz 0.0194 -0.0784 0.0471 -0.0470 -0.1029 -0.0437 0.2491 -0.0017 0.0612 -0.0568 16 FE 2pz 0.0268 -0.0052 -0.0030 -0.0376 -0.0746 -0.0278 0.1599 0.0002 -0.0115 0.0080 17 FE 3d0 0.0058 0.0059 -0.0041 0.0013 0.0057 -0.0008 0.0025 0.0002 -0.0322 0.0266 18 FE 3d0 0.0068 0.0067 -0.0050 -0.0021 -0.0029 -0.0028 0.0189 0.0004 -0.0224 0.0184 19 FE 3d0 0.0047 0.0023 -0.0038 -0.0115 -0.0202 -0.0045 0.0171 0.0001 0.0019 -0.0021 20 FE 3d1+ -0.0002 -0.0195 -0.0257 0.0658 -0.0427 0.0691 0.0070 -0.0800 0.0710 0.0853 21 FE 3d1+ -0.0016 -0.0062 -0.0091 0.0644 -0.0468 0.0743 0.0086 -0.0560 0.0237 0.0312 22 FE 3d1+ -0.0006 0.0264 0.0396 0.0951 -0.0793 0.1524 0.0132 -0.0448 0.0000 -0.0005 23 FE 3d2+ 0.0005 0.0087 0.0115 -0.0440 0.0291 -0.0386 -0.0037 -0.0700 -0.0503 -0.0567 24 FE 3d2+ 0.0012 0.0003 0.0010 -0.0392 0.0292 -0.0418 -0.0051 -0.0515 -0.0202 -0.0234 25 FE 3d2+ 0.0004 -0.0244 -0.0370 -0.1098 0.0906 -0.1739 -0.0157 0.0381 -0.0113 -0.0133 26 FE 4f0 -0.0003 0.0008 -0.0005 0.0004 -0.0005 0.0012 -0.0009 -0.0001 0.0000 0.0000 27 FE 4f1+ -0.0001 0.0009 0.0023 0.0003 -0.0015 -0.0017 -0.0018 0.0010 -0.0021 -0.0019 28 FE 4f2+ 0.0000 -0.0016 -0.0017 -0.0006 -0.0004 -0.0004 0.0005 0.0031 0.0021 0.0025 29 FE 4f3+ 0.0001 0.0016 -0.0010 0.0006 0.0009 0.0001 -0.0002 0.0001 -0.0003 0.0004 30 H1 1s 0.0005 0.0671 0.0220 -0.0748 -0.0112 0.0229 -0.0046 -0.0293 0.2304 0.0642 31 H1 1s 0.0000 0.0072 0.0279 0.0347 -0.0610 0.0836 0.0426 -0.0191 0.0893 0.0170 32 H2 1s 0.0009 0.0368 -0.1099 0.0137 -0.0935 -0.0332 -0.0312 0.0208 0.0703 -0.3203 33 H2 1s 0.0016 -0.0311 -0.0173 -0.0648 -0.0006 -0.1048 0.0556 0.0156 0.0363 -0.1246 34 O1 1s -0.0351 -0.3497 -0.1061 0.2387 -0.0074 -0.0374 0.0503 0.0233 0.0163 0.0291 35 O1 1s 0.0404 0.4212 0.1464 -0.2385 -0.0223 0.1019 -0.0506 -0.0639 -0.0623 -0.0670 36 O1 2px -0.0171 -0.0301 -0.0023 -0.0381 -0.0279 0.0326 0.0110 -0.0557 0.4631 0.1274 37 O1 2px -0.0168 -0.0417 -0.0220 -0.0346 0.0007 -0.0038 -0.0144 -0.0410 0.3784 0.1168 38 O1 2px 0.0008 -0.0006 -0.0372 -0.0736 0.0617 -0.0945 -0.0360 0.0030 0.0604 0.0523 39 O23 1s -0.0644 -0.1932 0.5213 -0.0927 0.2209 0.0305 0.1214 -0.0218 -0.0319 -0.0262 40 O23 1s 0.0752 0.2064 -0.6266 0.0724 -0.2211 -0.0947 -0.1401 0.0623 0.0575 0.0850 41 O23 2px 0.0157 0.0416 0.0305 0.0301 0.0214 0.0434 0.0068 0.6739 0.0198 0.4118 42 O23 2px 0.0161 0.0237 0.0046 0.0055 0.0215 -0.0051 0.0213 0.5640 0.0325 0.3440 43 O23 2px 0.0005 -0.0599 -0.0495 -0.1661 0.1349 -0.2616 0.0071 0.1472 0.0519 0.0744 44 O23 2py 0.0276 0.0025 -0.0471 0.0032 0.0859 0.0395 0.0104 -0.4341 -0.1787 0.5162 45 O23 2py 0.0282 -0.0056 -0.0592 -0.0092 0.0572 0.0074 0.0397 -0.3581 -0.1348 0.4156 46 O23 2py -0.0006 -0.0255 0.0290 0.0104 -0.0154 0.0282 0.0540 -0.0804 0.0075 0.0415 47 N1 1s 0.0217 0.0047 0.0238 0.0213 -0.1091 0.0594 0.1389 -0.0129 -0.0063 -0.0046 48 N1 2px -0.0463 -0.0106 -0.0584 -0.0535 0.2592 -0.1479 -0.3355 0.0272 0.0120 0.0128 49 N1 2px -0.0377 -0.0467 -0.1061 -0.1429 0.2979 -0.2883 -0.2891 0.0490 0.0279 0.0411 50 N1 2py -0.0801 -0.0222 -0.1066 -0.1015 0.4564 -0.2716 -0.5821 0.0560 0.0243 0.0261 51 N1 2py -0.0660 -0.0283 -0.1078 -0.1358 0.4166 -0.3034 -0.4840 0.0499 0.0094 0.0252 52 N1 2pz -0.0643 -0.0204 -0.0870 -0.0863 0.3693 -0.2251 -0.4662 0.0378 0.0207 0.0189 53 N1 2pz -0.0793 -0.0098 -0.1015 -0.0785 0.4352 -0.2364 -0.5687 0.0610 0.0099 0.0370 54 N2 1s 0.0115 -0.0203 -0.0211 -0.0700 0.0124 -0.0945 0.0589 0.0130 0.0028 0.0044 55 N2 2px 0.0492 -0.1016 -0.1055 -0.3419 0.0712 -0.4767 0.2819 0.0624 0.0177 0.0214 56 N2 2px 0.0413 -0.1154 -0.1306 -0.3760 0.1391 -0.5463 0.2189 0.0677 0.0278 0.0246 57 N2 2pz -0.0342 0.0723 0.0770 0.2436 -0.0551 0.3409 -0.1943 -0.0382 -0.0116 -0.0160 58 N2 2pz -0.0418 0.0856 0.0818 0.2748 -0.0447 0.3808 -0.2424 -0.0611 -0.0223 -0.0131 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.6992 1.2163 0.9860 0.0223 0.0204 0.0187 0.0155 0.0125 0.0119 0.0093 1 FE 1s 0.0004 -0.0030 0.0003 0.2006 -0.0104 -0.0030 0.0723 0.0188 0.1643 0.1177 2 FE 1s 0.0012 -0.0059 0.0005 0.5512 -0.0288 -0.0090 0.1985 0.0632 0.5180 0.3919 3 FE 1s 0.0001 -0.0071 0.0003 0.1253 -0.0058 0.0005 0.0571 -0.0202 -0.0682 -0.0978 4 FE 1s -0.0035 0.0657 -0.0009 -1.5060 0.0766 0.0201 -0.6420 -0.1713 -1.6043 -1.4689 5 FE 1s 0.0011 -0.0119 0.0001 0.3311 -0.0173 -0.0059 0.1207 0.0664 0.5762 0.7058 6 FE 1s 0.0000 -0.0032 0.0000 0.0001 0.0000 0.0002 0.0083 -0.0059 -0.0546 -0.0847 7 FE 2px -0.0024 0.0000 0.0015 0.0024 0.0274 0.0001 0.0000 0.0318 -0.0022 -0.0112 8 FE 2px -0.0174 0.0000 0.0111 0.0197 0.2234 0.0018 -0.0002 0.2734 -0.0198 -0.1004 9 FE 2px 0.0096 -0.0001 0.0003 -0.0084 -0.0799 0.0166 -0.0005 -0.1392 0.0100 0.0738 10 FE 2px -0.0109 0.0001 -0.0149 -0.0328 -0.3341 -0.0763 0.0005 -0.4100 0.0229 0.1173 11 FE 2px -0.0729 0.0008 0.0142 0.0028 0.0889 0.0298 -0.0019 -0.1891 0.0248 -0.0184 12 FE 2pz 0.0000 0.0020 0.0000 -0.0281 0.0014 0.0003 -0.0186 0.0039 0.0419 0.0736 13 FE 2pz 0.0000 0.0146 -0.0002 -0.2305 0.0112 0.0028 -0.1562 0.0321 0.3544 0.6469 14 FE 2pz -0.0001 0.0043 -0.0002 0.0240 -0.0002 -0.0003 0.0667 -0.0172 -0.2287 -0.4298 15 FE 2pz 0.0007 -0.0337 0.0003 0.4490 -0.0238 -0.0065 0.2849 -0.0380 -0.3549 -0.8109 16 FE 2pz -0.0001 0.0150 -0.0003 -0.0034 0.0013 0.0007 -0.0396 0.0119 0.1356 0.1932 17 FE 3d0 -0.0028 1.2053 -0.0246 0.1927 -0.0073 -0.0075 0.4264 -0.0718 -0.6033 0.4131 18 FE 3d0 -0.0005 0.3882 -0.0052 -0.1605 0.0056 0.0086 -0.5339 0.0990 0.8460 -0.6601 19 FE 3d0 0.0000 0.0342 0.0003 -0.0819 0.0029 0.0050 -0.2079 0.0381 0.2799 -0.0452 20 FE 3d1+ 0.9462 -0.0128 -0.8165 -0.0120 -0.1257 0.2198 0.0002 -0.5065 0.0718 -0.0889 21 FE 3d1+ 0.2971 -0.0046 -0.2294 0.0121 0.0529 -0.4004 -0.0018 1.0640 -0.1455 0.1895 22 FE 3d1+ -0.0984 0.0003 0.0251 0.0099 0.1637 0.0686 0.0006 -0.0792 0.0068 -0.0144 23 FE 3d2+ -0.8186 -0.0191 -0.9450 -0.0070 -0.2062 -0.0641 -0.0067 0.5071 -0.0432 -0.0208 24 FE 3d2+ -0.2584 -0.0070 -0.2661 0.0058 0.2245 0.1886 0.0131 -0.9620 0.0896 0.0009 25 FE 3d2+ 0.1235 -0.0011 -0.0170 -0.0064 -0.0608 -0.0982 0.0014 0.0344 -0.0149 0.0694 26 FE 4f0 -0.0001 -0.0022 0.0001 0.0114 -0.0007 -0.0007 0.0151 -0.0032 -0.0269 0.0129 27 FE 4f1+ 0.0000 0.0000 0.0002 0.0003 -0.0060 0.0013 0.0006 -0.0145 0.0007 -0.0052 28 FE 4f2+ -0.0009 -0.0001 -0.0004 0.0014 -0.0092 0.0037 0.0012 0.0104 -0.0024 -0.0086 29 FE 4f3+ 0.0000 -0.0002 0.0000 -0.0003 -0.0009 -0.0003 -0.0018 -0.0030 -0.0056 0.0068 30 H1 1s -0.0355 0.0200 0.0129 0.0432 0.0409 0.3310 -0.2623 0.0240 -0.0223 0.0746 31 H1 1s -0.0631 0.0056 0.0135 0.1716 0.0813 0.4022 -0.1751 0.0048 -0.0054 0.0636 32 H2 1s 0.0358 0.0392 -0.0137 0.0738 -0.0531 -0.3208 -0.5317 -0.0351 -0.0306 0.1177 33 H2 1s 0.0639 0.0103 -0.0137 0.3189 -0.1132 -0.3970 -0.3555 -0.0108 -0.0065 0.1026 34 O1 1s -0.0689 0.0064 0.0094 -0.2127 -0.0870 0.2605 -0.2875 -0.3722 -0.1626 0.3304 35 O1 1s 0.1149 -0.0293 -0.0077 0.0302 0.0382 -0.2040 0.0923 0.0893 -0.1158 0.1507 36 O1 2px -0.0809 0.0284 0.0220 -0.4521 -0.2282 -0.5850 0.2684 -0.3212 0.1727 0.0106 37 O1 2px -0.0947 0.0387 0.0222 0.0121 0.0715 0.1652 -0.1156 -0.0389 -0.0582 -0.1158 38 O1 2px -0.0033 0.0177 0.0006 -0.0903 0.0286 0.0269 -0.0815 0.0769 -0.0531 -0.1031 39 O23 1s 0.0691 0.0123 -0.0097 -0.3920 0.1122 -0.2530 -0.5890 0.3088 -0.4273 0.5142 40 O23 1s -0.1139 -0.0587 0.0090 0.0547 -0.0407 0.1924 0.1906 -0.1282 -0.2027 0.2220 41 O23 2px -0.0549 -0.0296 -0.1146 0.4673 0.8166 -0.5672 -0.2907 -0.3838 -0.0905 -0.0141 42 O23 2px -0.0541 -0.0398 -0.1062 -0.0309 -0.5442 0.2751 0.1348 0.1954 0.0393 0.0674 43 O23 2px 0.0894 -0.0192 -0.0324 0.0849 -0.2832 0.0529 0.0921 0.3334 0.0051 0.0950 44 O23 2py -0.0623 -0.0465 0.0934 0.7009 -0.8255 -0.3436 -0.4703 -0.2229 -0.2046 -0.0560 45 O23 2py -0.0773 -0.0639 0.0891 0.0034 0.4025 0.0283 0.2040 -0.1320 0.1279 0.1247 46 O23 2py -0.0542 -0.0300 0.0196 0.1709 0.1807 -0.0066 0.1414 -0.0825 0.0950 0.1114 47 N1 1s -0.0175 -0.0002 0.0053 0.0528 0.0233 -0.0083 0.0204 0.0328 0.1395 0.1468 48 N1 2px 0.0513 -0.0027 -0.0231 -0.1176 -0.0412 0.0024 -0.0419 -0.0569 -0.2715 -0.2242 49 N1 2px 0.1171 0.0089 -0.0190 -0.0927 -0.0588 -0.0572 -0.0431 0.3318 -0.1240 -0.1483 50 N1 2py 0.0954 -0.0039 -0.0154 -0.2040 -0.0937 0.0130 -0.0742 -0.0352 -0.4715 -0.4094 51 N1 2py 0.1579 0.0157 -0.0346 -0.1687 -0.0783 -0.1273 -0.0752 0.2364 -0.1905 -0.1931 52 N1 2pz 0.0770 0.0141 -0.0216 -0.1657 -0.0518 0.0035 -0.1012 -0.0365 -0.3270 -0.4143 53 N1 2pz 0.1328 -0.0158 -0.0251 -0.1871 -0.1208 -0.0908 0.0045 0.2312 -0.3482 -0.1239 54 N2 1s 0.0175 -0.0005 -0.0054 0.0235 -0.0265 0.0080 0.0108 -0.0151 0.0706 0.0822 55 N2 2px 0.1083 0.0004 -0.0252 0.1062 -0.1170 0.0110 0.0446 0.0097 0.2637 0.2775 56 N2 2px 0.1959 -0.0116 -0.0395 0.0904 -0.1120 -0.1450 0.0412 0.4022 0.0390 0.2263 57 N2 2pz -0.0770 0.0086 0.0215 -0.0762 0.0621 -0.0018 -0.0516 -0.0012 -0.1573 -0.2423 58 N2 2pz -0.1331 -0.0065 0.0255 -0.0846 0.1348 0.0917 0.0041 -0.2885 -0.1250 -0.1315 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0089 0.0064 0.0038 0.0035 0.0028 0.0026 0.0023 0.0022 0.0020 0.0019 1 FE 1s -0.0100 -0.0022 -0.0283 -0.2354 -0.0716 -0.3617 -0.0080 0.0780 -0.5640 -0.1163 2 FE 1s -0.0325 -0.0075 -0.1042 -0.8977 -0.2966 -1.5008 -0.0228 0.3143 -2.4705 -0.5269 3 FE 1s 0.0061 0.0022 0.0409 0.4717 0.2348 1.1873 -0.0232 -0.2034 2.3610 0.5680 4 FE 1s 0.1664 0.0192 0.5046 3.0851 0.3018 1.3787 0.0050 0.0490 -1.7365 -0.4774 5 FE 1s -0.0894 -0.0065 -0.2250 -1.3567 -0.1418 -0.6256 0.0990 -0.1893 0.5789 0.0227 6 FE 1s 0.0110 0.0008 0.0152 0.0819 0.0030 0.0055 -0.0173 0.0376 -0.0886 0.0050 7 FE 2px -0.0733 0.0491 -0.0289 0.0049 -0.1255 0.0237 -0.0048 -0.0083 -0.0030 0.0097 8 FE 2px -0.6506 0.4598 -0.2930 0.0507 -1.3761 0.2586 -0.0722 -0.0987 -0.0309 0.1178 9 FE 2px 0.4572 -0.3816 0.3056 -0.0559 1.6915 -0.3156 0.0630 0.1242 0.0373 -0.1646 10 FE 2px 0.8527 -0.4630 -0.5378 0.0930 -0.4371 0.0950 0.5730 0.2343 0.0214 0.1762 11 FE 2px -0.0987 -0.0604 0.3373 -0.0575 -0.1069 0.0150 -0.0223 -0.0456 -0.0083 0.0452 12 FE 2pz -0.0093 -0.0006 -0.0014 -0.0237 0.0233 0.1248 -0.0133 0.0223 -0.0660 0.0011 13 FE 2pz -0.0819 -0.0060 -0.0140 -0.2484 0.2575 1.3720 -0.1401 0.2384 -0.8022 0.0094 14 FE 2pz 0.0487 0.0096 0.0146 0.2891 -0.3251 -1.7140 0.2012 -0.3486 1.0898 -0.0240 15 FE 2pz 0.1231 -0.0047 0.1134 0.5841 0.0659 0.2100 -0.3101 0.6455 -1.2755 0.1317 16 FE 2pz -0.0236 -0.0015 -0.0546 -0.3161 0.0471 0.2815 0.0490 -0.1363 0.4094 0.0097 17 FE 3d0 -0.0791 -0.0125 0.0067 0.0318 0.0202 0.1164 0.0039 -0.0170 0.0408 0.0069 18 FE 3d0 0.1250 0.0199 -0.0095 -0.0483 -0.0335 -0.2029 -0.0127 0.0469 -0.1498 -0.0273 19 FE 3d0 0.0083 0.0014 -0.0346 -0.1849 -0.0059 0.0694 0.1139 -0.2350 0.3798 -0.0269 20 FE 3d1+ -0.5303 -0.2565 -0.0213 -0.0036 0.0829 -0.0135 0.0618 0.0408 0.0075 -0.0038 21 FE 3d1+ 1.1296 0.3019 -0.2268 0.0550 -0.3849 0.0607 -0.3067 -0.1937 -0.0414 0.0066 22 FE 3d1+ -0.1074 0.1586 0.0868 -0.0288 0.3810 -0.0686 -0.1740 -0.0793 0.0274 -0.0492 23 FE 3d2+ -0.1372 -0.6019 0.1247 -0.0103 -0.1404 0.0263 0.0192 0.0060 -0.0001 0.0053 24 FE 3d2+ 0.0257 1.3093 -0.1250 -0.0047 0.4755 -0.0859 0.0322 0.0386 0.0156 -0.0208 25 FE 3d2+ 0.4146 -0.0611 0.0269 0.0112 -0.3714 0.0703 0.0492 0.0239 -0.0201 0.0218 26 FE 4f0 -0.0005 -0.0048 0.0011 -0.0167 -0.0218 -0.1243 -0.3564 0.6456 0.1824 0.6034 27 FE 4f1+ -0.0026 -0.0360 -0.0123 0.0054 0.0475 -0.0594 -0.6759 -0.8838 -0.2375 0.7318 28 FE 4f2+ -0.0170 0.0349 0.0068 -0.0006 0.0553 -0.0128 0.9938 -0.0621 -0.2148 0.9112 29 FE 4f3+ 0.0046 -0.0061 0.0065 0.0025 0.0134 -0.0119 -0.4635 0.7714 0.0806 0.4388 30 H1 1s 0.0511 -0.1393 -0.0229 0.0853 0.1954 0.0339 -0.1389 -0.1235 0.1481 0.0475 31 H1 1s 0.0308 -0.0941 0.0254 -0.0582 0.1801 -0.0935 -0.2397 -0.0704 -0.0707 0.0836 32 H2 1s -0.0774 0.1469 0.0579 0.1607 -0.1561 0.1945 0.1409 0.0608 0.3227 0.0647 33 H2 1s -0.0474 0.0914 -0.0399 -0.0712 -0.2045 -0.0612 0.1192 0.3056 -0.1039 0.0575 34 O1 1s 0.2924 -0.2876 -0.3463 -0.0277 -0.7807 -0.3053 -0.1760 0.0392 -0.1617 -0.0098 35 O1 1s 0.1394 -0.1744 -0.2983 -0.0685 -0.7719 -0.2753 -0.3971 0.0963 -0.2254 -0.0153 36 O1 2px -0.0540 -0.0809 -0.0736 -0.0189 -0.0386 -0.0899 -0.1263 -0.0487 0.0142 0.0273 37 O1 2px -0.1621 0.2309 0.1464 0.0329 0.0300 0.1167 0.5054 0.1455 -0.0464 -0.1354 38 O1 2px -0.1232 0.1658 -0.0876 0.1403 0.1940 0.2402 0.0772 0.0229 0.1475 -0.0851 39 O23 1s -0.4376 0.2856 0.3076 -0.2504 0.5434 -0.9871 0.0713 0.2703 -0.2513 0.0651 40 O23 1s -0.2003 0.1607 0.2482 -0.3147 0.5652 -0.9271 0.1154 0.5496 -0.3797 0.2551 41 O23 2px 0.1066 -0.4816 -0.0036 0.0317 -0.1189 0.1114 0.0000 -0.0488 -0.0255 -0.0126 42 O23 2px -0.1819 0.8762 0.0231 -0.0660 0.2830 -0.1505 0.0014 0.2162 0.0909 0.0966 43 O23 2px 0.0025 0.4417 -0.2277 -0.0846 0.0072 -0.2653 -0.1301 0.0935 -0.1113 -0.1278 44 O23 2py -0.1177 0.1838 -0.0676 0.0538 0.0794 0.1426 -0.1003 -0.1181 -0.0454 -0.0440 45 O23 2py -0.1087 -0.2491 0.1293 -0.1065 -0.1824 -0.1360 0.3165 0.5112 0.1682 0.2191 46 O23 2py -0.1803 -0.0636 -0.0294 -0.2173 0.0486 -0.4728 0.0889 0.1867 -0.1971 0.0122 47 N1 1s -0.0687 -0.0039 -0.1545 0.2791 0.0316 -0.0682 0.0114 0.0040 -0.0253 -0.0145 48 N1 2px 0.2041 0.0496 0.2641 -0.4204 -0.1016 0.1097 -0.0101 -0.0199 -0.0142 0.0171 49 N1 2px 0.0263 -0.0584 -0.4439 0.9264 0.1596 -0.0428 -0.0320 0.0585 -0.3892 -0.0513 50 N1 2py 0.2211 -0.0706 0.4485 -0.7256 -0.1382 0.1826 -0.0284 -0.0287 -0.0209 0.0014 51 N1 2py 0.4790 -0.2173 -0.6848 1.5924 0.0595 -0.0253 0.0550 0.1834 -0.6431 -0.1128 52 N1 2pz 0.2367 -0.0047 0.3536 -0.6232 -0.0992 0.1621 -0.0468 -0.0053 -0.0767 0.0188 53 N1 2pz 0.2760 -0.1821 -0.5641 1.4050 0.0160 -0.2118 -0.0217 0.2437 -0.7614 -0.0395 54 N2 1s 0.0364 0.0072 0.2118 0.0931 -0.0452 -0.0246 -0.0046 -0.0096 -0.0070 -0.0025 55 N2 2px 0.1909 -0.0245 0.6967 0.2753 -0.2119 -0.0587 -0.0223 -0.0322 0.0241 0.0190 56 N2 2px 0.3813 -0.2365 -1.2196 -0.6543 0.1088 0.0000 0.0879 -0.0100 0.3630 0.0457 57 N2 2pz -0.1408 -0.0028 -0.4854 -0.2108 0.1327 0.0526 0.0221 0.0466 -0.0451 -0.0127 58 N2 2pz -0.2568 0.1918 0.8750 0.5137 -0.0379 -0.1033 -0.1051 0.0885 -0.3577 -0.0690 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0013 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 1 FE 1s -0.0201 0.0122 0.4061 -0.0278 -0.0015 -0.0640 -0.2626 0.1171 -0.0057 0.1308 2 FE 1s -0.0871 0.0551 1.9051 -0.1283 -0.0090 -0.3553 -1.4651 0.6187 -0.0283 0.7900 3 FE 1s 0.0736 -0.0554 -2.0035 0.1339 0.0153 0.4994 2.1213 -0.5751 0.0210 -1.2324 4 FE 1s 0.3430 0.0622 0.6702 -0.0839 -0.0221 -1.6426 -6.6364 3.3505 -0.1393 6.0066 5 FE 1s -0.0765 -0.0193 -0.2976 0.0290 -0.0026 0.5163 1.8234 -2.2841 0.1041 -2.2132 6 FE 1s -0.0294 -0.0003 0.0230 -0.0014 0.0014 0.0343 0.1550 0.0401 -0.0013 -0.0243 7 FE 2px 0.0010 0.0504 -0.0008 -0.0050 -0.0012 -0.0014 0.0009 0.0000 0.0056 -0.0001 8 FE 2px 0.0144 0.6869 -0.0131 -0.1425 0.0647 -0.0923 0.0217 0.0087 0.1541 0.0063 9 FE 2px -0.0194 -0.9918 0.0197 0.2513 -0.1740 0.1234 -0.0274 -0.0178 -0.3183 -0.0078 10 FE 2px 0.0378 0.6927 -0.0851 -2.1313 1.5665 0.4264 -0.1210 0.0319 0.2277 -0.0246 11 FE 2px 0.0032 0.0940 0.0020 0.1553 0.1331 -0.1349 0.0192 -0.0066 -0.1072 -0.0074 12 FE 2pz -0.0104 0.0010 -0.0153 -0.0002 0.0005 -0.0010 -0.0023 0.0058 -0.0001 0.0017 13 FE 2pz -0.1399 0.0095 -0.2130 -0.0002 0.0046 0.0253 0.0738 -0.1012 0.0040 0.0908 14 FE 2pz 0.1784 -0.0116 0.3413 -0.0031 -0.0077 -0.0517 -0.1928 0.0717 -0.0006 -0.1286 15 FE 2pz -0.2890 0.0205 0.0683 -0.0078 0.0158 0.4561 2.1802 0.5739 -0.0435 -1.4246 16 FE 2pz 0.1855 -0.0009 0.0901 0.0051 -0.0098 -0.4118 -1.6802 0.7257 -0.0239 0.5345 17 FE 3d0 -0.0064 0.0000 0.1621 -0.0060 0.0011 0.0278 0.1468 0.0923 -0.0063 -0.0318 18 FE 3d0 0.0410 0.0003 -0.5102 0.0192 -0.0034 -0.0945 -0.5015 -0.2959 0.0197 0.1643 19 FE 3d0 -0.2134 -0.0139 0.5843 -0.0260 -0.0012 0.2412 0.9930 -0.6238 0.0188 -0.1154 20 FE 3d1+ 0.0009 0.0295 -0.0094 -0.2833 0.0550 0.0198 -0.0044 -0.0050 -0.0671 -0.0047 21 FE 3d1+ -0.0087 0.0139 0.0522 1.4227 -0.4430 -0.2686 0.0640 0.0218 0.4800 0.0270 22 FE 3d1+ -0.0225 0.6149 -0.0321 -0.6592 -0.9490 -0.6608 0.1671 -0.0747 -1.1775 0.0656 23 FE 3d2+ 0.0033 -0.0907 0.0017 0.0328 -0.0128 -0.1450 0.0331 -0.0063 0.0296 0.0033 24 FE 3d2+ -0.0064 0.2276 -0.0204 -0.4487 0.1758 0.6638 -0.1545 0.0190 -0.2224 -0.0229 25 FE 3d2+ 0.0130 -0.7269 0.0397 0.4467 0.5873 -1.8014 0.4098 -0.0161 0.5429 0.0882 26 FE 4f0 -0.9948 -0.0067 -0.0277 0.0072 -0.0026 -0.0352 -0.1791 -0.0581 0.0055 0.0400 27 FE 4f1+ 0.0765 -0.2763 -0.0109 -0.2404 0.1262 0.0940 -0.0254 0.0030 -0.0113 -0.0033 28 FE 4f2+ 0.1193 0.1225 0.0112 0.2565 -0.1799 0.0120 -0.0034 -0.0031 -0.0212 0.0019 29 FE 4f3+ 0.9752 0.0206 0.0726 0.0117 -0.0086 -0.0016 -0.0509 -0.1105 0.0034 -0.0197 30 H1 1s -0.0331 0.6702 0.6212 0.4961 0.4960 0.1115 0.1236 -0.1289 0.0898 0.1185 31 H1 1s -0.0749 0.4265 -0.0216 -0.0209 -1.3937 -0.5854 0.6166 0.5596 0.8636 -1.5203 32 H2 1s -0.0326 -0.6633 1.1962 -0.5549 -0.4878 0.0171 0.3026 -0.2848 -0.0888 0.2240 33 H2 1s -0.1273 -0.4210 -0.0361 0.0290 1.3755 0.7848 0.7376 1.0606 -0.9056 -3.1025 34 O1 1s 0.0146 -0.3062 -0.3361 0.8016 -0.3890 0.0945 0.4088 0.1515 -0.7156 0.4181 35 O1 1s 0.0064 -0.4513 -0.5454 1.3340 -0.7904 0.3103 0.7554 0.3186 -1.6760 0.8573 36 O1 2px -0.0135 0.2680 0.1434 0.2322 -0.3477 -0.1521 0.1666 0.2427 0.2336 -0.2370 37 O1 2px 0.0677 -0.8540 -0.5071 -1.1045 1.0656 0.5345 -0.8917 -0.8006 -0.7501 0.9460 38 O1 2px 0.0836 -0.1962 0.0154 -0.3544 -0.2333 0.3203 -1.0176 0.6994 -0.4066 1.0956 39 O23 1s 0.0436 0.2971 -0.7496 -0.7641 0.4150 0.1529 0.8197 0.4068 0.6612 0.8082 40 O23 1s 0.0683 0.4375 -1.2107 -1.2641 0.8449 0.1607 1.5984 0.8708 1.5609 1.6557 41 O23 2px 0.0057 0.1731 -0.1335 0.0544 -0.2739 0.3022 -0.1875 -0.2120 0.3137 0.2334 42 O23 2px -0.0404 -0.5099 0.4607 -0.3047 0.6254 -0.6527 0.8833 0.7166 -0.9491 -0.9472 43 O23 2px -0.1047 -0.5882 -0.0042 0.3186 -0.7375 0.2508 0.9230 -0.7033 0.1180 -1.0920 44 O23 2py 0.0050 0.2020 -0.2218 0.2504 -0.2437 -0.4006 -0.1265 -0.4150 0.1270 0.4522 45 O23 2py -0.0529 -0.6737 0.7661 -1.1378 0.8826 1.4111 0.9749 1.3681 -0.4562 -1.7961 46 O23 2py -0.1521 0.1086 -0.0757 -0.5794 0.1554 1.0448 1.3979 -1.2229 -0.4152 -1.9079 47 N1 1s 0.0025 -0.0605 -0.0256 0.0278 -0.0141 -0.0306 0.0222 -0.0585 0.0225 -0.0945 48 N1 2px -0.0001 0.1474 0.0735 -0.1121 0.2579 -0.3344 -0.1382 -0.1610 0.6770 -0.1475 49 N1 2px -0.0576 -0.0505 0.1053 0.2972 0.0955 0.3273 -0.1595 0.0578 0.8701 -0.0006 50 N1 2py -0.0049 0.1559 0.1304 -0.0609 -0.2310 0.4214 -0.4806 -0.2367 -0.2259 -0.2097 51 N1 2py -0.1068 -0.1205 0.1617 -0.2457 0.1942 -0.4056 -0.0728 0.0819 0.0413 0.1417 52 N1 2pz -0.0218 0.1768 0.0536 -0.0335 -0.1201 -0.1599 0.5782 0.2580 -0.4356 0.2262 53 N1 2pz 0.0206 -0.0406 -0.3094 -0.0024 0.1817 -0.1028 0.1103 0.4225 0.0980 0.3898 54 N2 1s 0.0000 0.0648 -0.0170 -0.0303 0.0121 0.0359 0.0007 -0.0277 -0.0174 -0.0518 55 N2 2px 0.0014 0.2142 -0.0878 -0.1067 -0.0623 0.3165 0.1569 0.1817 0.1131 0.1566 56 N2 2px 0.0631 -0.1608 -0.0881 -0.0280 0.2283 -0.1165 0.1226 -0.0087 0.4778 -0.0107 57 N2 2pz -0.0097 -0.1808 0.0347 0.0322 0.1326 0.3136 0.2085 0.1937 0.4053 0.1538 58 N2 2pz 0.0003 0.0722 -0.1566 -0.0039 -0.1724 0.1021 0.0321 0.2328 -0.1319 0.2523 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0104 0.0008 0.1883 0.0068 -0.0914 0.0166 -0.0016 -0.0002 0.0276 -0.0023 2 FE 1s -0.0605 0.0054 1.2216 0.0464 -0.6830 -0.1031 0.0184 0.0025 -0.0625 0.0047 3 FE 1s 0.0819 -0.0109 -2.1253 -0.0865 1.1383 0.1113 -0.0248 -0.0046 0.0909 -0.0080 4 FE 1s -0.4096 0.0590 2.5554 0.0790 0.2557 0.6747 -0.0123 -0.0033 1.0351 -0.0873 5 FE 1s 0.1819 -0.0213 0.3500 0.0349 0.0590 1.9748 -0.1966 -0.0160 1.9233 -0.1350 6 FE 1s 0.0000 0.0001 -0.0250 -0.0013 -0.1315 -0.8962 0.0884 0.0094 -0.6195 0.0463 7 FE 2px -0.0061 0.0031 0.0000 -0.0182 -0.0005 -0.0052 -0.0263 -0.0684 -0.0059 -0.0518 8 FE 2px 0.1457 0.1786 -0.0105 0.1244 0.0016 -0.0016 0.0027 0.0260 -0.0024 -0.0072 9 FE 2px -0.2448 -0.4123 0.0190 -0.2758 -0.0029 -0.0033 -0.0346 -0.1180 -0.0029 -0.0576 10 FE 2px 0.2691 1.3504 -0.0260 0.4217 -0.0026 -0.0346 -0.3262 0.5704 -0.0240 -0.4296 11 FE 2px 0.3913 1.1056 0.0342 -0.8100 0.0107 0.1266 0.9836 -0.0616 0.0168 0.3583 12 FE 2pz 0.0000 0.0003 0.0069 0.0009 0.0036 0.1318 -0.0150 -0.0009 0.1353 -0.0093 13 FE 2pz -0.0021 0.0029 -0.2060 -0.0071 0.0625 -0.0992 0.0091 0.0010 0.0062 -0.0004 14 FE 2pz 0.0057 -0.0034 0.6209 0.0256 -0.2350 0.3506 -0.0348 -0.0022 0.1399 -0.0092 15 FE 2pz 0.0528 -0.0168 -2.9493 -0.1335 0.3625 -2.0013 0.1931 0.0100 -1.2718 0.0873 16 FE 2pz -0.0485 -0.0065 -0.5678 -0.0361 1.1535 2.4122 -0.2752 -0.0279 0.9806 -0.0673 17 FE 3d0 -0.0008 0.0018 0.0377 0.0007 -0.1357 0.0230 -0.0016 -0.0001 0.0214 -0.0014 18 FE 3d0 -0.0002 -0.0043 -0.1880 -0.0071 0.7298 -0.1360 0.0107 0.0011 -0.0789 0.0044 19 FE 3d0 0.0193 0.0188 1.6133 0.0944 -4.9750 1.2544 -0.1275 -0.0163 -0.0305 0.0169 20 FE 3d1+ -0.0787 -0.0862 -0.0016 0.0423 0.0010 0.0052 0.0437 -0.0030 -0.0013 -0.0038 21 FE 3d1+ 0.3638 0.3416 0.0033 -0.1276 -0.0033 -0.0288 -0.2314 -0.0151 0.0097 0.0630 22 FE 3d1+ 0.4209 -2.4027 -0.0209 0.5742 0.0021 0.0311 0.2531 0.5767 -0.0229 -0.1479 23 FE 3d2+ -0.0113 -0.1457 -0.0051 0.1125 0.0016 -0.0040 -0.0263 -0.0328 0.0002 -0.0025 24 FE 3d2+ -0.0716 0.6437 0.0264 -0.6138 -0.0047 0.0200 0.1390 0.1569 -0.0065 -0.0470 25 FE 3d2+ 0.9439 -1.9684 -0.1499 3.5603 0.0199 -0.0111 -0.1470 0.2787 0.1103 1.2881 26 FE 4f0 -0.0006 -0.0012 0.1349 0.0062 0.0087 0.0254 -0.0036 -0.0006 0.0090 -0.0003 27 FE 4f1+ -0.0174 0.0153 -0.0005 0.0263 0.0005 -0.0010 -0.0179 0.0262 0.0010 -0.0006 28 FE 4f2+ 0.0071 -0.0751 0.0045 -0.0198 -0.0009 0.0002 -0.0097 0.0233 -0.0001 -0.0126 29 FE 4f3+ 0.0050 -0.0030 0.1415 0.0069 -0.0615 0.0119 -0.0018 0.0013 -0.0049 0.0005 30 H1 1s 0.0218 -0.0847 -0.2548 0.3553 0.3411 -0.0498 -0.4187 -0.0396 0.1301 -0.3561 31 H1 1s 0.4099 0.5903 -0.2189 -0.3488 -0.0555 -0.4237 1.9139 0.1733 -0.7226 2.0698 32 H2 1s -0.0330 0.0909 -0.4653 -0.3913 0.6964 0.0467 0.4304 0.0392 0.3012 0.3220 33 H2 1s -0.2083 -0.6669 -0.4588 0.3035 -0.1712 -1.4857 -1.7854 -0.1605 -1.7308 -1.8906 34 O1 1s -0.0369 -0.6067 -0.8094 -0.6723 -0.0727 0.0837 -0.0743 -0.0167 -0.0354 -0.2512 35 O1 1s -0.1595 -1.5141 -1.8407 -1.5284 0.1100 0.1518 -0.4356 -0.0551 -0.0037 -1.0076 36 O1 2px 0.1063 0.0241 -0.2247 0.0700 0.1178 -0.0556 -0.0187 0.0124 -0.0111 0.0200 37 O1 2px -0.4383 0.0727 1.2845 -0.2409 -0.7321 0.3576 -0.0291 -0.0299 0.1382 -0.2414 38 O1 2px -0.4666 -0.5076 0.1947 -0.1097 -0.3483 0.7089 -2.3039 -0.0576 0.6950 -2.4883 39 O23 1s -0.0473 0.6326 -1.7104 0.5647 -0.1314 0.1932 0.0458 0.0070 -0.0113 0.2548 40 O23 1s -0.0165 1.5640 -3.8910 1.2794 0.2629 0.4560 0.3773 0.0327 0.2046 0.9900 41 O23 2px -0.3338 0.0621 0.2107 0.2238 -0.1167 0.0553 0.0203 -0.0269 0.0150 0.0314 42 O23 2px 0.9490 -0.3744 -1.2438 -0.5820 0.7273 -0.3689 -0.1048 0.1896 -0.1643 -0.1722 43 O23 2px -1.0251 -2.7830 -0.3046 2.9092 0.3168 -1.1482 -1.4284 -0.3076 -0.8418 -0.7667 44 O23 2py 0.2945 0.0075 0.3796 -0.0059 -0.2041 0.0847 -0.0478 0.0310 0.0234 0.0051 45 O23 2py -0.9561 0.2411 -2.1859 -0.1682 1.2652 -0.6015 0.1278 -0.1456 -0.2785 -0.1554 46 O23 2py 0.3263 0.9733 -0.2552 -1.8218 0.5321 -1.8753 -1.5469 0.1488 -1.5554 -2.2163 47 N1 1s 0.0076 -0.0112 0.0456 -0.0591 0.0715 1.0256 -0.9773 -0.4408 -0.8921 0.8266 48 N1 2px -0.5010 -0.6379 -0.2444 -0.8211 -0.1511 0.0763 -0.1346 0.7331 0.0294 0.1642 49 N1 2px -0.8591 0.5345 0.1300 -1.3266 -0.7325 -0.1007 0.0380 -1.2166 -0.2235 -0.3917 50 N1 2py 0.6416 0.0886 -0.4910 0.1552 -0.2544 0.1374 0.1302 -0.8155 0.0076 -0.0048 51 N1 2py 0.9764 -0.6704 0.0698 1.2860 -1.2524 -0.1685 -0.4191 1.2580 -0.2645 0.2708 52 N1 2pz -0.4253 0.3046 0.5911 0.1701 0.5307 0.1894 -0.3325 0.4045 -0.4988 0.1602 53 N1 2pz -0.5597 0.5919 0.2610 0.1783 1.5645 -1.3023 0.3280 -0.6737 0.5255 -0.2565 54 N2 1s 0.0054 0.0108 0.0202 0.0649 0.0413 0.6635 0.7489 0.4227 -0.5639 -0.7202 55 N2 2px 0.2736 -0.2279 0.2907 -0.2468 0.1451 -0.0674 0.0645 -0.3391 0.0037 0.0784 56 N2 2px 0.4317 -0.3177 -0.0971 0.4363 0.7230 0.0292 -0.3665 0.4870 0.1688 -0.0011 57 N2 2pz 0.3963 -0.2900 0.3065 -0.1395 0.2631 0.1439 0.2612 -0.4133 -0.2649 -0.1042 58 N2 2pz 0.5166 -0.5813 0.1384 -0.1732 0.7818 -0.6718 -0.0637 0.7102 0.2791 0.1845 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0416 0.0039 -0.0797 0.0016 -0.0092 0.0065 2.4262 -0.1155 2 FE 1s 0.1329 -0.0001 0.0306 0.0108 -0.0610 0.0037 2.4884 -0.1354 3 FE 1s -0.3326 0.0035 -0.1537 -0.0179 0.1004 0.0007 -1.5574 0.1140 4 FE 1s 2.2313 -0.0553 1.9518 0.0348 -0.1656 -0.0045 1.3409 -0.3081 5 FE 1s -1.1024 -0.0013 0.7443 0.0782 -0.4908 0.0099 -0.5416 -1.8867 6 FE 1s 0.2610 -0.0010 -0.2644 -0.0268 0.1720 -0.0061 0.1291 1.9273 7 FE 2px -0.0011 0.1105 0.0027 1.6918 0.2704 0.4009 -0.0013 -0.0003 8 FE 2px -0.0008 0.0237 0.0002 1.1515 0.1841 0.2878 -0.0010 -0.0001 9 FE 2px 0.0013 0.0981 0.0037 -0.6648 -0.1063 -0.1885 0.0006 -0.0002 10 FE 2px -0.0074 -0.5835 -0.0156 -0.0556 -0.0215 1.4452 -0.0040 0.0051 11 FE 2px 0.0021 -0.2680 -0.0298 0.9186 0.1807 -3.6651 0.0098 -0.0079 12 FE 2pz -0.0291 0.0019 0.0374 -0.2807 1.7346 0.0149 -0.0135 0.0037 13 FE 2pz -0.0332 -0.0004 0.0066 -0.1956 1.2084 0.0099 -0.0298 0.0007 14 FE 2pz 0.0723 0.0033 0.0305 0.1209 -0.7472 -0.0049 0.0694 0.0030 15 FE 2pz -0.6670 -0.0120 -0.5225 -0.1007 0.6107 -0.0051 -0.3127 -0.1687 16 FE 2pz -2.2791 0.0770 -1.2072 0.0530 -0.3522 0.0095 -0.1800 0.2289 17 FE 3d0 0.0036 -0.0001 0.0089 -0.0002 0.0010 0.0000 -0.0005 0.0012 18 FE 3d0 0.0310 0.0031 -0.1212 -0.0062 0.0370 0.0009 -0.0250 0.0135 19 FE 3d0 -1.6447 -0.0842 2.2440 0.0610 -0.3504 -0.0181 0.2568 -0.3490 20 FE 3d1+ -0.0005 -0.0030 -0.0004 -0.0037 -0.0005 -0.0083 0.0000 0.0001 21 FE 3d1+ 0.0027 0.0400 0.0029 0.0483 0.0073 0.0216 -0.0002 -0.0009 22 FE 3d1+ -0.0056 0.1481 0.0089 -0.1362 -0.0251 0.4261 -0.0008 0.0020 23 FE 3d2+ 0.0002 -0.0016 0.0000 0.0006 0.0001 -0.0014 0.0000 -0.0001 24 FE 3d2+ -0.0009 0.0285 0.0006 -0.0277 -0.0044 0.0191 0.0001 0.0005 25 FE 3d2+ -0.0002 -1.0569 -0.0434 0.4734 0.0832 -0.9778 0.0023 -0.0044 26 FE 4f0 -0.0002 0.0013 0.0006 0.0012 -0.0062 0.0005 0.0085 0.0028 27 FE 4f1+ -0.0005 0.0049 0.0008 -0.0017 0.0004 0.0031 0.0000 0.0001 28 FE 4f2+ 0.0011 0.0032 -0.0004 0.0008 0.0011 -0.0074 0.0000 0.0000 29 FE 4f3+ -0.0126 -0.0003 -0.0009 0.0019 -0.0058 -0.0005 0.0065 0.0027 30 H1 1s 0.1365 -0.1466 0.1907 0.0253 -0.0114 0.0161 -0.0046 -0.0028 31 H1 1s -0.6310 0.7027 -1.3526 0.2599 0.2111 -0.7501 -0.1356 0.0876 32 H2 1s 0.2680 0.1239 0.4002 -0.0172 -0.0315 -0.0157 -0.0081 -0.0053 33 H2 1s -1.2364 -0.5674 -2.7890 -0.3463 0.2570 0.7558 -0.2814 0.1810 34 O1 1s -0.1723 0.1881 0.1519 -0.0761 -0.0107 0.1259 -0.0493 0.0315 35 O1 1s -0.3217 0.4897 0.5496 -0.3150 -0.0136 0.4524 -0.1408 0.0671 36 O1 2px -0.0179 0.0078 -0.0156 0.0343 0.0022 -0.0055 -0.0157 -0.0050 37 O1 2px 0.1518 -0.1235 0.2390 -0.1153 -0.0892 0.0997 0.1555 0.0168 38 O1 2px 0.2674 -0.3817 1.5238 -0.7418 -0.3757 2.6085 0.1698 -0.3031 39 O23 1s -0.3496 -0.2096 0.2811 0.0754 0.0178 -0.1303 -0.0978 0.0624 40 O23 1s -0.6567 -0.5612 1.0388 0.2978 0.1333 -0.4619 -0.2778 0.1307 41 O23 2px 0.0180 -0.0145 0.0155 0.0067 0.0042 0.0409 0.0155 0.0050 42 O23 2px -0.1522 0.0426 -0.2438 -0.0170 0.0689 -0.2498 -0.1551 -0.0162 43 O23 2px -0.2561 -0.8791 -1.5563 -0.7551 0.0843 2.7640 -0.1864 0.3148 44 O23 2py 0.0310 0.0174 0.0289 0.0345 0.0117 -0.0301 0.0271 0.0081 45 O23 2py -0.2637 -0.1522 -0.4317 -0.1657 0.0921 0.2623 -0.2702 -0.0256 46 O23 2py -0.4458 0.2306 -2.6383 -0.5585 0.2975 1.4264 -0.3138 0.5398 47 N1 1s 0.6913 -0.0870 0.0569 0.0321 -0.0319 -0.1732 0.0213 0.1587 48 N1 2px 0.2505 -0.8998 -0.1523 0.1187 0.0343 -0.1521 0.0060 0.0442 49 N1 2px -0.5752 2.2229 0.5775 -0.5634 -0.1046 1.1186 0.0628 -0.2800 50 N1 2py 0.4325 0.1259 -0.1951 -0.0382 0.0169 0.0472 0.0096 0.0787 51 N1 2py -0.9994 -0.5293 0.8166 0.1628 0.0193 -0.0258 0.1135 -0.4912 52 N1 2pz -0.7052 0.4077 0.3449 0.0250 0.0120 -0.1261 0.0073 0.0401 53 N1 2pz 2.6624 -0.8429 -1.2750 -0.1524 0.1520 0.7018 0.0476 -0.1885 54 N2 1s 0.3336 0.0814 0.0343 -0.0235 -0.0225 0.1741 0.0107 0.0825 55 N2 2px -0.2477 -0.3582 0.0993 0.0332 -0.0075 -0.0382 -0.0056 -0.0447 56 N2 2px 0.5723 0.7226 -0.4453 -0.1452 -0.0257 0.5530 -0.0670 0.2834 57 N2 2pz -0.3535 -0.4352 0.1457 -0.0266 -0.0007 0.1218 0.0033 0.0213 58 N2 2pz 1.3315 0.9182 -0.5828 0.1080 0.1129 -0.6842 0.0265 -0.0985 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9912 1.9891 1.9854 1.9786 1.9776 1.9742 1.0167 0.9631 0.0202 0.0179 1 FE 2py 0.0599 -0.1104 -0.0945 0.0144 -0.0016 0.0229 0.0010 0.0023 -0.0273 0.0041 2 FE 2py 0.3925 -0.7298 -0.6325 0.0984 -0.0106 0.1575 0.0074 0.0171 -0.2224 0.0354 3 FE 2py 0.2155 -0.3589 -0.3592 0.0326 -0.0036 0.0681 -0.0108 -0.0062 0.0797 0.0044 4 FE 2py 0.0692 -0.0514 0.1108 -0.0242 0.0023 -0.0564 0.0164 -0.0073 0.3253 -0.1253 5 FE 2py 0.0390 -0.1577 0.2555 0.0578 -0.0048 -0.0016 0.0531 0.0443 -0.0838 -0.0008 6 FE 3d2- -0.0135 -0.0356 0.0382 -0.0618 0.0049 0.0629 -1.2054 0.3999 -0.1766 -0.0211 7 FE 3d2- -0.0063 -0.0412 0.0500 -0.0478 0.0038 0.0350 -0.3157 0.1118 0.1759 -0.0090 8 FE 3d2- 0.0189 -0.1158 0.1891 0.0407 -0.0050 0.0501 0.0921 0.0633 -0.0503 0.0625 9 FE 3d1- -0.0343 -0.0501 0.0611 0.0677 -0.0078 0.1086 -0.4233 -1.2035 0.1470 0.0716 10 FE 3d1- -0.0216 -0.0641 0.0830 0.0550 -0.0057 0.0552 -0.1008 -0.3076 -0.1015 -0.1263 11 FE 3d1- 0.0255 -0.1021 0.1682 0.0524 -0.0043 0.0282 0.0611 0.0678 -0.1538 0.0508 12 FE 4f3- -0.0009 0.0015 0.0018 -0.0004 -0.0035 -0.0003 0.0001 0.0001 -0.0017 0.0005 13 FE 4f2- 0.0028 -0.0016 -0.0003 0.0034 -0.0003 -0.0028 -0.0012 -0.0002 -0.0093 -0.0027 14 FE 4f1- 0.0014 0.0001 0.0003 -0.0010 0.0001 -0.0032 -0.0004 -0.0001 0.0038 0.0006 15 H2 1s -0.1123 -0.1136 0.0038 -0.0267 0.0073 -0.3425 -0.0351 -0.0452 0.0386 -0.5832 16 H2 1s -0.0293 0.0757 -0.1563 -0.0284 0.0046 -0.1461 -0.0703 -0.0642 0.1065 -0.6894 17 O1 2py 0.0353 -0.0244 0.0194 -0.4945 -0.3148 0.0569 0.0457 -0.0627 -0.6585 -0.1494 18 O1 2py 0.0253 -0.0127 0.0007 -0.4145 -0.2667 0.0511 0.0394 -0.0614 0.3958 0.1129 19 O1 2py -0.0196 0.0928 -0.1556 -0.1115 -0.0761 0.0039 -0.0388 -0.0414 0.1935 0.0522 20 O23 1s 0.5532 0.2953 0.0537 0.0446 -0.0032 -0.0654 -0.0826 -0.0670 -0.2007 -0.3845 21 O23 1s -0.6764 -0.2655 -0.1884 -0.1258 0.0087 0.1470 0.1283 0.0890 0.1028 0.2499 22 O23 2px -0.0461 0.0640 -0.0277 0.3713 -0.6586 0.2862 0.0068 0.1042 0.7669 -0.4342 23 O23 2px -0.0564 0.0567 -0.0442 0.3042 -0.5546 0.2340 0.0164 0.1046 -0.4058 0.0296 24 O23 2px 0.0039 -0.0069 0.0286 0.0647 -0.1540 0.0440 0.0307 0.0343 -0.1896 -0.0264 25 O23 2py -0.0090 0.0626 -0.0084 -0.1583 0.3638 0.6399 0.1036 0.0543 -0.0097 -1.0539 26 O23 2py -0.0464 0.0729 -0.0746 -0.1416 0.3076 0.5328 0.1069 0.0585 0.1141 0.2806 27 O23 2py -0.0328 0.1744 -0.2619 -0.0616 0.0892 0.0912 -0.0244 -0.0234 0.0694 0.0615 28 N1 1s 0.0252 -0.1017 0.1613 0.0286 -0.0027 0.0164 0.0217 0.0230 -0.0460 -0.0068 29 N1 2px -0.0650 0.2539 -0.4141 -0.0723 0.0022 -0.0398 -0.0729 -0.0608 0.1037 0.0087 30 N1 2px -0.0636 0.2635 -0.4275 -0.0642 0.0093 -0.0501 -0.1050 -0.0971 0.0660 -0.0549 31 N1 2py -0.1099 0.4339 -0.7067 -0.1183 0.0141 -0.0699 -0.1174 -0.1142 0.1679 0.0077 32 N1 2py -0.1480 0.5300 -0.8706 -0.1392 0.0117 -0.0732 -0.2021 -0.1804 0.1283 -0.0611 33 N1 2pz -0.0933 0.3615 -0.5888 -0.0878 0.0086 -0.0579 -0.0955 -0.0967 0.1038 0.0010 34 N1 2pz -0.1019 0.3933 -0.6431 -0.1299 0.0119 -0.0576 -0.1546 -0.1372 0.1967 -0.0493 35 N2 2py 0.0013 -0.0028 0.0051 0.0026 -0.0029 -0.0006 0.0044 -0.0044 -0.0058 -0.0037 36 N2 2py -0.0191 0.0372 -0.0655 -0.0137 0.0023 0.0069 -0.0102 -0.0060 0.0068 0.0173 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0131 0.0099 0.0074 0.0056 0.0036 0.0027 0.0022 0.0020 0.0019 0.0015 1 FE 2py 0.0000 0.0707 -0.0403 0.0544 0.0203 -0.1271 0.0042 -0.0121 -0.0093 0.0478 2 FE 2py -0.0003 0.6212 -0.3653 0.5186 0.2053 -1.4044 0.0678 -0.1380 -0.1120 0.6578 3 FE 2py 0.0002 -0.3887 0.3008 -0.4624 -0.2096 1.7370 -0.0634 0.1768 0.1552 -0.9481 4 FE 2py 0.0023 -0.8477 0.4637 -0.4893 0.5527 -0.6208 -0.4573 0.3997 -0.1130 0.5827 5 FE 2py 0.0022 -0.1213 -0.2074 0.0237 -0.3748 -0.0633 0.0047 -0.0618 -0.0428 0.0961 6 FE 3d2- 0.0008 -0.3826 -0.0105 0.6735 0.0955 0.1812 0.0108 -0.0191 0.0033 0.1001 7 FE 3d2- -0.0004 0.5913 0.1583 -1.4794 -0.0496 -0.5604 0.0299 -0.0356 -0.0223 -0.2309 8 FE 3d2- 0.0020 0.2388 -0.2637 0.1005 -0.0010 0.3465 0.0645 -0.1287 0.0065 0.6831 9 FE 3d1- 0.0000 -0.1265 -0.7346 -0.0844 -0.0210 0.1065 -0.0488 0.0675 0.0100 0.0244 10 FE 3d1- -0.0010 0.2255 1.4991 -0.0127 0.3354 -0.4196 0.2432 -0.3304 -0.0385 0.0636 11 FE 3d1- -0.0025 0.0507 -0.0415 0.1092 -0.0965 0.3446 0.1484 -0.1943 0.0222 0.5440 12 FE 4f3- -0.0213 0.0090 -0.0058 0.0110 0.0054 -0.0547 -0.7503 -0.6696 0.9899 -0.0327 13 FE 4f2- 0.0007 -0.0214 0.0043 -0.0338 0.0097 -0.0335 1.1420 -0.1938 0.7223 -0.1898 14 FE 4f1- -0.0003 -0.0032 -0.0271 -0.0162 0.0174 0.0106 0.1079 -1.1183 -0.6911 -0.4228 15 H2 1s 0.0000 0.1312 0.0607 0.2168 -0.0545 -0.3601 -0.1861 0.3844 0.0537 -1.1855 16 H2 1s -0.0006 0.1165 0.0418 0.1386 0.0399 -0.3161 -0.2399 0.4744 0.0994 -0.6907 17 O1 2py 0.5447 -0.1894 -0.0509 -0.2533 -0.0164 -0.0915 -0.0232 0.0128 0.0007 0.0228 18 O1 2py -0.5128 0.2117 0.1292 0.4588 0.0279 0.2181 0.0645 -0.0653 0.0049 -0.0465 19 O1 2py -0.3292 0.1523 0.1590 0.1711 0.1213 0.0041 0.1115 0.0248 0.0126 -0.3039 20 O23 1s 0.0008 1.0348 0.2146 0.2033 -0.5352 1.1401 -0.2241 0.1460 -0.0297 0.4547 21 O23 1s 0.0022 0.1287 -0.0585 0.1770 -0.4749 1.1394 -0.4778 0.3328 -0.1107 0.6785 22 O23 2px 0.9272 0.0025 -0.1036 0.2042 0.0729 0.0702 0.0871 -0.1446 -0.0037 0.2132 23 O23 2px -0.8764 -0.0966 -0.1787 -0.2073 -0.1707 -0.1940 -0.3390 0.5231 0.0450 -0.7144 24 O23 2px -0.5595 0.0351 -0.1165 -0.0465 0.0037 0.0975 -0.0347 0.1585 -0.0568 0.0852 25 O23 2py -0.5362 -0.3814 -0.2833 -0.1604 0.0930 -0.0605 0.1279 -0.2042 -0.0317 0.4156 26 O23 2py 0.5071 0.2636 -0.0489 0.5677 -0.2392 0.0999 -0.4719 0.7646 0.0972 -1.3309 27 O23 2py 0.3210 0.3681 0.1186 0.2597 0.2516 0.1635 -0.0169 0.1578 0.1826 -0.4672 28 N1 1s 0.0002 0.0749 -0.0655 -0.0016 0.3479 0.0624 -0.0120 0.0255 0.0049 -0.0953 29 N1 2px -0.0189 -0.0935 0.1591 -0.0998 -0.5520 -0.1618 0.0265 -0.0485 -0.0068 0.1376 30 N1 2px 0.0103 -0.0818 0.4226 -0.3110 0.9809 -0.0393 -0.0933 0.0834 0.0617 -0.1388 31 N1 2py 0.0098 -0.2215 0.3363 -0.0902 -0.9615 -0.3029 0.0334 -0.0859 -0.0293 0.2921 32 N1 2py -0.0073 0.1645 0.6390 -0.4893 1.7485 0.0799 -0.0511 0.1170 -0.0111 -0.1933 33 N1 2pz -0.0003 -0.1806 0.2867 -0.0607 -0.7670 -0.2075 0.0459 -0.1035 -0.0292 0.2785 34 N1 2pz 0.0000 0.0672 0.4955 -0.4432 1.4141 -0.0557 -0.1050 0.0704 -0.0461 -0.0925 35 N2 2py -0.0105 -0.0306 0.0305 0.0405 -0.0033 -0.0111 -0.0051 -0.0012 -0.0066 0.0268 36 N2 2py 0.0068 0.1526 -0.0467 0.0236 0.0259 0.0707 0.0032 -0.0614 0.0141 0.0206 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0040 0.0005 -0.0007 0.0001 0.0058 0.0001 -0.0047 0.0044 -0.0175 -0.0051 2 FE 2py -0.1373 0.0945 -0.0558 0.0023 0.1345 0.0090 0.1721 0.1601 0.1358 0.0159 3 FE 2py 0.2509 -0.2160 0.0435 -0.0046 -0.2757 -0.0195 -0.3049 -0.3791 -0.2972 -0.0359 4 FE 2py -2.1236 1.4476 0.7769 -0.0226 0.0071 0.0755 0.3651 1.3042 0.4225 0.4943 5 FE 2py 0.1334 0.1424 -0.1268 -0.0413 -0.1022 0.0842 0.5563 1.0725 -0.7541 -0.7727 6 FE 3d2- -0.0826 -0.0169 0.1437 -0.0046 -0.0408 0.0122 0.0198 0.1403 -0.1092 -0.0089 7 FE 3d2- 0.5637 -0.0336 -0.6739 0.0244 0.2728 -0.0543 0.0324 -0.6460 0.6111 0.0624 8 FE 3d2- -0.3791 -0.8637 1.6921 -0.0656 -0.5726 0.1681 -0.7196 2.1118 -3.5650 -0.4202 9 FE 3d1- -0.3355 0.0205 0.0238 -0.0011 -0.0634 -0.0057 -0.0917 -0.0672 0.0310 -0.0352 10 FE 3d1- 1.5600 -0.2684 -0.2939 0.0140 0.4849 0.0183 0.4462 0.2706 -0.0777 0.1924 11 FE 3d1- -0.7657 -0.9510 -0.9329 -0.0151 -1.0472 -0.1222 0.0773 -2.4228 0.4991 0.0429 12 FE 4f3- -0.0110 0.0070 -0.0028 0.0065 0.0005 -0.0570 0.0016 0.0068 0.0006 -0.0012 13 FE 4f2- -0.2574 0.1780 0.0218 -0.0013 0.0099 0.0004 -0.0001 0.0758 0.0213 -0.0181 14 FE 4f1- -0.2348 0.1151 0.1178 -0.0001 -0.0253 0.0017 -0.0218 0.0173 0.0259 0.0273 15 H2 1s -0.7494 -0.8698 -0.2492 -0.0163 -0.0755 0.0193 0.0176 0.1947 -0.6379 -0.5790 16 H2 1s 0.1141 2.1907 1.3412 -0.0410 -1.7404 -0.0464 -1.0127 -1.0901 0.4653 2.4497 17 O1 2py -0.0278 -0.1066 0.2678 0.1788 0.1015 -0.1848 -0.2384 0.0709 0.1069 -0.0342 18 O1 2py 0.1342 0.1683 -0.7584 -0.4353 -0.2895 0.4909 0.6945 -0.3780 -0.2268 0.1558 19 O1 2py 0.3184 -0.3942 -0.2599 0.8339 0.1797 -1.4161 -0.7757 -1.5303 1.9221 0.1428 20 O23 1s -1.4804 0.6705 0.2430 0.0419 1.1099 0.0260 0.2013 1.0657 1.1366 -0.0257 21 O23 1s -2.4920 1.4250 0.3037 0.0921 2.6416 0.0714 0.6533 2.6320 2.6083 -0.4039 22 O23 2px 0.2068 -0.1710 -0.3990 0.2892 0.1040 -0.3108 0.3400 -0.0077 -0.0158 0.0615 23 O23 2px -1.0412 0.6217 1.2979 -0.7133 -0.4033 0.8588 -1.0830 0.3145 -0.0937 -0.1835 24 O23 2px -0.5105 0.0526 0.6842 1.2783 -0.7127 -2.1133 0.3216 1.1402 -1.8542 1.3702 25 O23 2py 0.3006 -0.5007 -0.1518 -0.1455 0.4680 0.1750 0.0724 0.0452 0.1973 0.0383 26 O23 2py -1.5301 1.3923 0.7284 0.3366 -1.4894 -0.4627 -0.3835 0.0139 -0.6464 -0.0069 27 O23 2py -0.2646 -0.6481 0.6474 -0.7398 -0.4239 1.1748 -1.2466 -1.6422 0.7128 2.6617 28 N1 1s 0.0547 0.0020 -0.0416 0.0009 0.0160 -0.0011 -0.0100 -0.0159 -0.1236 0.9948 29 N1 2px -0.0314 -0.2904 0.4471 0.8140 -0.3574 0.7112 0.5885 -0.0132 0.1815 -0.5058 30 N1 2px -0.2129 0.2714 -0.3083 0.4982 -0.0442 0.7566 0.8510 -0.8442 1.2804 1.0087 31 N1 2py -0.1672 -0.0327 0.3094 -0.4473 0.3900 -0.4212 0.1895 -0.5154 -0.6159 -0.1165 32 N1 2py 0.1158 0.4180 0.0992 -0.2276 0.8564 -0.4909 0.3052 -0.2604 0.1499 0.4858 33 N1 2pz -0.0484 -0.1929 -0.5631 -0.0495 -0.6220 0.0241 -0.6808 0.5908 0.2427 0.7864 34 N1 2pz 0.0735 0.3604 -0.1039 -0.0057 0.2234 0.0307 -0.7896 1.0994 0.3182 -0.8722 35 N2 2py -0.0594 0.2393 -0.2600 0.5148 0.4509 0.3551 -0.4341 -0.2782 -0.4610 0.3781 36 N2 2py 0.2357 -0.0192 0.2875 0.3023 0.4515 0.4776 -0.6087 0.5392 -1.0215 -0.6290 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0739 -0.0026 0.0623 0.1058 1.7331 0.3037 2 FE 2py -0.0196 0.0001 0.0102 0.0204 1.1807 0.2214 3 FE 2py 0.1114 -0.0040 0.0615 0.1005 -0.6832 -0.1497 4 FE 2py -0.4175 -0.0220 0.4064 -0.5819 0.0162 1.4683 5 FE 2py -0.2999 0.0181 -0.3372 -0.3015 0.7347 -3.7479 6 FE 3d2- -0.0370 -0.0005 -0.0009 0.0022 -0.0007 0.0012 7 FE 3d2- 0.2000 0.0056 -0.0458 -0.0288 0.0267 -0.0173 8 FE 3d2- 0.0490 -0.0846 1.2774 1.0591 -0.4230 1.0027 9 FE 3d1- -0.0164 -0.0002 0.0053 -0.0043 -0.0045 -0.0064 10 FE 3d1- 0.1260 0.0035 -0.0590 0.0445 0.0502 0.0177 11 FE 3d1- -0.6489 -0.0045 0.1044 0.1477 -0.1105 0.4247 12 FE 4f3- 0.0004 0.0369 0.0010 -0.0006 -0.0013 -0.0007 13 FE 4f2- 0.0162 0.0009 -0.0121 -0.0040 -0.0005 0.0075 14 FE 4f1- -0.0165 -0.0002 0.0005 0.0027 -0.0034 0.0040 15 H2 1s -0.3607 0.0331 -0.6407 0.2416 -0.0293 -0.0608 16 H2 1s 1.4831 -0.1941 3.6480 -1.1390 -0.4899 1.4968 17 O1 2py 0.0076 -0.0081 -0.0172 -0.0118 -0.0047 0.0282 18 O1 2py -0.0737 -0.0172 0.0492 0.0625 0.0274 -0.1987 19 O1 2py 0.3020 0.4181 -0.2426 -0.4897 -0.1687 0.9922 20 O23 1s -0.0179 0.0257 -0.4250 -0.3406 0.1183 -0.2218 21 O23 1s -0.2270 0.1014 -1.7355 -0.8948 0.5020 -0.8342 22 O23 2px 0.0009 -0.0141 0.0008 0.0170 0.0328 -0.0282 23 O23 2px 0.0540 -0.0387 0.1512 -0.1589 -0.1310 0.2649 24 O23 2px 0.4852 0.5533 2.4520 0.1514 -0.4475 1.5437 25 O23 2py 0.0160 0.0107 -0.0314 0.0055 0.0475 0.0080 26 O23 2py -0.0525 -0.0055 0.3689 -0.1486 -0.1723 0.0606 27 O23 2py 1.4495 -0.5924 3.6206 -0.7291 -1.1110 4.6602 28 N1 1s 1.4154 0.0722 -1.1722 -0.1328 0.0193 -0.2721 29 N1 2px 0.6448 1.0087 0.0753 0.1228 -0.0324 0.0474 30 N1 2px -0.8880 -1.7563 -0.3619 -0.5008 0.1586 -0.0166 31 N1 2py 0.1875 -0.5701 -0.1883 -0.7738 0.0750 -0.1027 32 N1 2py -0.0447 1.0124 0.1782 1.6971 -0.3203 1.1246 33 N1 2pz -0.3819 0.0064 -0.1884 0.7352 0.0338 -0.2122 34 N1 2pz 0.8936 -0.0113 0.3336 -1.5350 -0.1537 1.2141 35 N2 2py -0.4718 0.5870 -0.0627 -0.4873 0.0648 -0.0921 36 N2 2py 0.7584 -1.0456 0.2298 1.2704 -0.2955 0.5765 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9968 1.9904 1.9894 1.9870 1.9857 1.9749 1.9732 1.2836 1.0135 0.7923 1 FE 1s -0.5920 -0.0311 -0.0787 0.0335 -0.1329 -0.0062 -0.0977 -0.0005 0.0005 0.0072 2 FE 1s -1.0456 -0.0577 -0.1477 0.0641 -0.2580 -0.0123 -0.1962 -0.0014 0.0009 0.0125 3 FE 1s -0.6839 -0.0470 -0.1207 0.0506 -0.2036 -0.0103 -0.1697 -0.0001 0.0015 0.0312 4 FE 1s -0.0336 -0.0356 -0.0914 0.0336 -0.1109 0.0268 0.5303 0.0050 -0.0079 -0.1659 5 FE 1s -0.0387 0.1767 0.4531 -0.1662 0.6106 -0.0577 -0.9096 -0.0066 0.0022 0.0841 6 FE 1s 0.0171 -0.0187 -0.0544 0.0245 -0.1067 -0.0004 0.0165 0.0000 -0.0004 -0.0079 7 FE 2px 0.0002 -0.1155 0.0425 -0.0912 -0.0222 -0.0375 0.0025 0.0027 -0.0008 0.0000 8 FE 2px 0.0013 -0.7629 0.2794 -0.6096 -0.1475 -0.2573 0.0168 0.0196 -0.0055 0.0001 9 FE 2px 0.0006 -0.3928 0.1410 -0.3411 -0.0802 -0.1119 0.0072 -0.0082 -0.0031 0.0001 10 FE 2px -0.0004 -0.0108 0.0024 -0.0344 -0.0071 0.2116 -0.0101 -0.0971 0.0114 0.0000 11 FE 2px 0.0016 -0.2036 0.1284 0.3612 0.0560 0.0048 -0.0018 0.1062 -0.0009 -0.0001 12 FE 2pz -0.0026 0.0566 0.1166 0.0042 -0.0883 0.0002 0.0246 0.0000 0.0000 0.0004 13 FE 2pz -0.0168 0.3747 0.7699 0.0292 -0.5904 0.0017 0.1687 -0.0001 -0.0002 0.0023 14 FE 2pz -0.0013 0.1876 0.3774 0.0282 -0.3626 0.0020 0.1010 0.0000 -0.0004 -0.0065 15 FE 2pz -0.0679 0.1114 0.3121 -0.1295 0.5405 -0.0169 -0.3754 -0.0022 0.0065 0.1492 16 FE 2pz -0.0409 0.0267 0.0831 -0.0406 0.1888 0.0080 0.0902 0.0010 0.0005 0.0079 17 FE 3d0 0.0014 0.0069 0.0161 -0.0049 0.0106 -0.0044 -0.1100 0.0030 -0.0440 -1.2713 18 FE 3d0 0.0022 0.0020 0.0027 0.0015 -0.0124 -0.0020 -0.0401 0.0011 -0.0121 -0.3684 19 FE 3d0 0.0566 -0.0915 -0.2540 0.1056 -0.4366 0.0127 0.2725 0.0017 -0.0024 -0.0695 20 FE 3d1+ 0.0000 -0.0374 0.0244 0.0861 0.0139 -0.1003 0.0055 -1.0520 -0.6990 0.0209 21 FE 3d1+ 0.0014 -0.0485 0.0319 0.0956 0.0169 -0.0571 0.0044 -0.2980 -0.2046 0.0068 22 FE 3d1+ 0.0014 -0.1954 0.1239 0.3595 0.0556 -0.0811 0.0022 0.2119 0.0064 0.0002 23 FE 3d2+ 0.0000 0.0203 -0.0149 -0.0649 -0.0114 0.1289 -0.0086 0.7006 -1.0439 0.0375 24 FE 3d2+ -0.0010 0.0293 -0.0204 -0.0684 -0.0128 0.0694 -0.0051 0.1876 -0.2920 0.0115 25 FE 3d2+ 0.0002 -0.0214 0.0126 0.0279 0.0037 0.0560 -0.0028 -0.0236 0.0178 0.0000 26 FE 4f0 0.0002 -0.0008 -0.0006 0.0013 0.0000 0.0001 0.0037 0.0002 0.0000 -0.0009 27 FE 4f1+ 0.0001 -0.0014 0.0019 -0.0009 -0.0018 -0.0014 0.0004 0.0002 -0.0002 0.0000 28 FE 4f2+ -0.0001 0.0019 0.0001 -0.0003 0.0005 -0.0026 0.0001 0.0007 -0.0005 0.0002 29 FE 4f3+ 0.0000 -0.0009 -0.0017 0.0000 0.0003 0.0002 0.0033 0.0000 0.0000 -0.0007 30 O1 2pz -0.0200 -0.0584 -0.0007 -0.0430 0.0127 0.4747 0.2946 -0.1061 0.0368 -0.0553 31 O1 2pz -0.0155 -0.0659 0.0106 -0.0057 0.0155 0.3895 0.2403 -0.1025 0.0341 -0.0441 32 O1 2pz 0.0333 0.0257 -0.2238 -0.1056 -0.2966 0.0733 0.2127 -0.0782 -0.0029 -0.0381 33 O23 2pz -0.0388 0.0289 -0.0616 0.0383 0.0615 -0.4243 0.6612 0.1080 -0.0432 -0.1071 34 O23 2pz -0.0308 0.0417 -0.0618 0.0011 0.0458 -0.3482 0.5391 0.1033 -0.0388 -0.0845 35 O23 2pz 0.0690 -0.2104 -0.2780 0.3051 -0.5107 -0.0365 0.4294 0.0809 -0.0006 -0.0757 36 N1 1s -0.0215 -0.0273 0.1069 0.0637 0.1371 -0.0053 -0.0283 0.0214 -0.0002 0.0078 37 N1 2px 0.0473 0.0628 -0.2564 -0.1540 -0.3388 0.0223 0.0727 -0.0641 -0.0083 -0.0163 38 N1 2px 0.0462 0.1842 -0.3336 -0.3564 -0.3691 -0.0173 0.0986 -0.1589 0.0017 -0.0248 39 N1 2py 0.0819 0.1207 -0.4507 -0.2802 -0.5882 0.0125 0.1270 -0.1051 0.0089 -0.0291 40 N1 2py 0.0812 0.0994 -0.4413 -0.2500 -0.5833 0.0417 0.1660 -0.1414 0.0026 -0.0424 41 N1 2pz 0.0661 0.1016 -0.3625 -0.2325 -0.4726 0.0110 0.0897 -0.0869 -0.0033 -0.0349 42 N1 2pz 0.0748 0.1239 -0.4254 -0.2878 -0.5384 0.0337 0.1492 -0.1568 0.0009 -0.0270 43 N2 1s -0.0114 0.0673 0.0028 -0.1083 0.0470 0.0032 -0.0142 -0.0215 0.0006 0.0040 44 N2 2px -0.0505 0.3278 0.0103 -0.5389 0.2315 0.0112 -0.0729 -0.1234 0.0052 0.0168 45 N2 2px -0.0503 0.3735 -0.0154 -0.6169 0.2204 0.0132 -0.0956 -0.2032 0.0055 0.0247 46 N2 2pz 0.0353 -0.2337 -0.0025 0.3842 -0.1590 -0.0046 0.0445 0.0871 0.0016 -0.0178 47 N2 2pz 0.0401 -0.2792 0.0015 0.4620 -0.1764 -0.0217 0.0748 0.1575 -0.0024 -0.0134 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0228 0.0174 0.0104 0.0094 0.0067 0.0050 0.0049 0.0038 0.0036 0.0034 1 FE 1s 0.2113 -0.0003 0.0115 -0.1429 0.0041 0.3412 0.1816 -0.1272 -0.0132 0.1192 2 FE 1s 0.5787 -0.0013 0.0407 -0.4388 0.0148 1.2024 0.6437 -0.5162 -0.0397 0.4379 3 FE 1s 0.1583 0.0017 -0.0162 -0.0148 -0.0049 -0.4074 -0.2291 0.4102 -0.0225 -0.1472 4 FE 1s -1.9517 -0.0062 -0.0961 1.6511 -0.0531 -3.4295 -1.7762 0.5290 0.4508 -2.0315 5 FE 1s 3.5055 0.0008 0.1115 -5.0719 -0.1121 -3.8988 -1.9925 -3.2637 -1.0475 5.9449 6 FE 1s 0.0633 -0.0004 -0.0015 -0.2238 -0.0143 -0.5232 -0.2687 -0.1759 -0.0089 0.1050 7 FE 2px 0.0002 -0.0447 -0.0141 0.0002 0.0468 0.0535 -0.1035 0.0039 0.0506 0.0126 8 FE 2px 0.0014 -0.3708 -0.1208 0.0025 0.4357 0.5189 -1.0060 0.0405 0.5225 0.1314 9 FE 2px -0.0012 0.1197 0.0782 -0.0065 -0.3366 -0.4940 0.9554 -0.0499 -0.5759 -0.1485 10 FE 2px -0.0012 0.9556 0.6074 0.0271 -0.8397 -0.6568 1.2436 -0.0596 -1.2514 -0.2436 11 FE 2px -0.0018 -0.0299 -0.2865 -0.0036 -0.2378 -0.2483 0.4961 0.0290 0.3120 0.0811 12 FE 2pz -0.0036 0.0003 0.0011 -0.0823 -0.0031 -0.0862 -0.0436 -0.0557 0.0036 0.0184 13 FE 2pz -0.0328 0.0026 0.0096 -0.7216 -0.0288 -0.8366 -0.4221 -0.5734 0.0362 0.1965 14 FE 2pz -0.0448 -0.0032 -0.0075 0.5029 0.0251 0.7559 0.3779 0.5270 -0.0266 -0.2382 15 FE 2pz 0.5265 0.0045 0.0092 1.3212 0.0717 2.9125 1.5157 1.3340 0.1349 -1.1369 16 FE 2pz -0.6024 0.0002 -0.0182 1.1388 0.0366 1.2747 0.6526 0.7876 0.1536 -0.9735 17 FE 3d0 -0.1424 0.0002 0.0088 -0.3425 0.0054 0.0875 0.0426 0.7167 -0.0920 0.1576 18 FE 3d0 0.0617 -0.0001 -0.0169 0.5327 -0.0147 -0.3251 -0.1628 -1.8060 0.2318 -0.3914 19 FE 3d0 -0.6078 -0.0010 -0.0206 0.3114 -0.0232 -0.8482 -0.4397 -0.0790 0.0576 -0.2376 20 FE 3d1+ -0.0023 -0.0201 -0.6367 -0.0076 -0.5319 0.0679 -0.0980 -0.0078 -0.1280 -0.0184 21 FE 3d1+ 0.0053 0.0709 1.4611 0.0186 1.0849 -0.0139 -0.0476 0.0096 0.2336 0.0266 22 FE 3d1+ -0.0013 -0.3910 -0.5569 -0.0192 0.2947 0.0565 -0.1152 0.0102 0.2597 0.0705 23 FE 3d2+ 0.0012 -0.1392 0.5136 0.0159 -0.5645 0.1270 -0.2339 0.0131 0.1140 0.0221 24 FE 3d2+ -0.0021 0.0831 -1.1213 -0.0304 0.9506 -0.3425 0.6515 -0.0226 -0.2110 -0.0382 25 FE 3d2+ 0.0017 0.2102 0.0489 -0.0040 0.0395 -0.0680 0.1222 0.0021 -0.0567 -0.0026 26 FE 4f0 -0.0062 0.0003 0.0012 -0.0017 -0.0016 -0.0105 -0.0045 -0.1417 0.0247 -0.0426 27 FE 4f1+ 0.0000 -0.0064 -0.0023 0.0046 0.0068 -0.0103 0.0404 0.0102 0.0072 -0.0019 28 FE 4f2+ 0.0006 -0.0032 0.0055 0.0056 -0.0002 0.0004 0.0094 0.0265 -0.0248 0.0028 29 FE 4f3+ -0.0044 0.0019 0.0012 -0.0093 -0.0029 0.0236 0.0224 -0.0748 0.0108 -0.0268 30 O1 2pz 0.4463 -0.6909 0.1114 0.1863 0.0061 -0.3185 0.1800 0.1963 -0.0530 0.0135 31 O1 2pz -0.1532 0.3991 0.1573 -0.2068 0.0959 0.7023 -0.3609 -0.3460 0.2224 0.0324 32 O1 2pz -0.5339 0.1486 0.1525 0.3409 0.2240 0.6871 -0.4956 0.1043 0.3473 -0.5578 33 O23 2pz 0.8941 0.6899 -0.1339 0.3641 -0.0083 -0.2101 -0.4528 0.3925 -0.0004 0.0515 34 O23 2pz -0.3133 -0.3994 -0.1253 -0.4137 -0.0874 0.5245 1.0012 -0.7102 -0.1535 -0.0506 35 O23 2pz -1.0725 -0.1484 -0.1763 0.6723 -0.2068 0.3231 1.0053 0.1765 0.0033 -1.2136 36 N1 1s 0.0872 -0.0311 -0.0033 -0.1592 0.0308 0.0242 -0.0913 -0.0087 -0.1330 -0.3136 37 N1 2px -0.1900 0.1111 0.0640 0.2849 0.0191 -0.0773 0.1671 0.0496 0.2259 0.4735 38 N1 2px -0.2270 0.0167 0.4474 0.2776 0.0198 0.0758 -0.1530 0.1895 -0.3569 -1.0680 39 N1 2py -0.3291 0.0976 0.0952 0.4951 -0.1537 -0.0998 0.2309 0.0840 0.3717 0.8155 40 N1 2py -0.3923 0.1733 0.4498 0.4704 0.1045 0.1100 -0.2243 0.3337 -0.5529 -1.8157 41 N1 2pz -0.2419 0.0888 0.0744 0.4810 -0.0427 -0.1174 0.2123 -0.0570 0.3105 0.6762 42 N1 2pz -0.3145 0.1663 0.5006 0.2289 0.0098 0.2089 -0.0655 0.1807 -0.5112 -1.5438 43 N2 1s 0.0430 0.0305 0.0038 -0.0775 -0.0347 -0.0469 0.0780 0.0204 0.2196 -0.0925 44 N2 2px 0.1877 0.1378 0.1168 -0.2735 -0.1374 -0.1364 0.2719 0.0353 0.7067 -0.2707 45 N2 2px 0.2317 0.1614 0.6508 -0.2638 0.0997 0.1063 -0.2773 -0.3184 -1.2229 0.7090 46 N2 2pz -0.1195 -0.0871 -0.0779 0.2332 0.0511 0.0994 -0.2161 -0.0859 -0.4910 0.1974 47 N2 2pz -0.1605 -0.1679 -0.5188 0.1025 -0.0041 0.0226 0.1796 0.1857 0.9306 -0.5073 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0005 0.0005 1 FE 1s -0.0480 -0.1684 0.3076 0.0334 -0.2990 -0.0286 0.6866 -0.0045 -0.0269 0.0052 2 FE 1s -0.2058 -0.7228 1.3161 0.1346 -1.3380 -0.1262 3.4577 -0.0236 -0.1230 0.0258 3 FE 1s 0.1849 0.6371 -1.1323 -0.0793 1.3424 0.1219 -4.3812 0.0286 -0.0065 -0.0217 4 FE 1s 0.0601 0.1554 -0.2496 -0.1697 -0.9876 -0.0635 7.7166 -0.0792 -1.0052 0.1142 5 FE 1s 0.6641 2.8628 -5.8218 -1.3635 2.0925 0.2923 9.8105 -0.0865 1.4717 -0.0344 6 FE 1s 0.0757 0.2530 -0.4480 -0.0888 0.0667 0.0152 1.1502 -0.0303 -0.7878 0.0672 7 FE 2px -0.0196 0.0108 -0.0040 0.0088 0.0004 -0.0871 -0.0007 -0.0094 -0.0001 -0.0025 8 FE 2px -0.1956 0.1149 -0.0569 0.1079 0.0065 -1.1316 -0.0026 -0.1276 -0.0150 -0.1393 9 FE 2px 0.2952 -0.1760 0.0807 -0.1515 -0.0098 1.6487 0.0029 0.3368 0.0241 0.2582 10 FE 2px -0.7920 0.5046 -0.1099 0.2818 0.0132 -3.4223 0.0012 -2.8859 -0.0615 -1.0643 11 FE 2px -0.0419 0.0626 -0.0031 -0.0167 0.0141 -0.4366 0.0240 0.0251 -0.0678 -0.4260 12 FE 2pz -0.0111 -0.0409 0.0774 0.0178 -0.0301 -0.0047 -0.0352 -0.0001 -0.0005 -0.0001 13 FE 2pz -0.1396 -0.4956 0.9073 0.2097 -0.3760 -0.0525 -0.5899 0.0037 0.0539 -0.0088 14 FE 2pz 0.1763 0.6803 -1.2966 -0.3133 0.5264 0.0704 1.1276 -0.0080 -0.0301 0.0107 15 FE 2pz -0.3235 -1.6329 3.5849 0.9982 -0.9867 -0.1532 -7.3114 0.0528 -0.7238 -0.0021 16 FE 2pz -0.1898 -0.7710 1.5240 0.3565 -0.4139 -0.0599 -3.0928 0.0442 0.5509 -0.0680 17 FE 3d0 0.0406 -0.0032 0.1443 0.0653 -0.1220 -0.0039 -0.2038 -0.0019 -0.1970 0.0124 18 FE 3d0 -0.0988 0.0841 -0.5772 -0.2409 0.3749 0.0171 1.0674 0.0065 0.8073 -0.0511 19 FE 3d0 0.1359 0.3849 -0.6079 -0.1173 -0.1057 0.0141 1.5721 -0.0636 -2.5175 0.2091 20 FE 3d1+ -0.0186 0.0032 -0.0105 0.0196 -0.0037 -0.1373 -0.0027 -0.0397 0.0154 0.1763 21 FE 3d1+ 0.0988 -0.0418 0.0390 -0.0687 0.0068 0.6078 0.0142 0.2462 -0.0642 -0.6968 22 FE 3d1+ 0.3286 -0.1994 -0.0364 -0.0716 0.0019 0.1990 -0.0183 2.5215 0.1894 3.4257 23 FE 3d2+ 0.0204 -0.0195 -0.0033 0.0008 -0.0009 0.1189 0.0013 -0.0163 0.0093 0.1708 24 FE 3d2+ -0.0801 0.0719 0.0043 0.0037 0.0054 -0.4640 -0.0075 -0.0191 -0.0292 -0.6437 25 FE 3d2+ -0.0864 0.0296 -0.0255 0.0576 -0.0121 -0.1067 -0.0002 -0.9568 0.1421 2.4750 26 FE 4f0 0.3866 0.6396 -0.2942 0.0884 -1.1320 0.0157 -0.2022 0.0031 0.0611 -0.0068 27 FE 4f1+ 0.5454 -0.9293 -0.6200 0.6443 -0.1288 -0.1084 -0.0059 -0.0732 0.0005 -0.0483 28 FE 4f2+ -1.0779 0.1023 -0.3211 0.7787 -0.1656 0.2479 -0.0026 0.1533 -0.0010 -0.0097 29 FE 4f3+ 0.5367 0.5972 0.4558 0.9454 0.4698 0.0248 0.1196 0.0089 0.0906 -0.0073 30 O1 2pz -0.0483 0.0115 0.0721 0.0301 -0.0557 -0.1293 -0.0019 -0.3143 0.2085 0.0254 31 O1 2pz 0.2001 -0.0919 -0.0677 -0.0723 0.1325 0.6333 -0.3627 1.0962 -0.6012 0.0026 32 O1 2pz -0.0096 -0.2214 0.2696 0.0204 -0.1364 0.8664 -0.6926 -0.4236 -0.2046 -0.7065 33 O23 2pz 0.0607 -0.0823 0.1434 0.0241 -0.1138 0.1210 0.0175 0.3280 0.3696 -0.0652 34 O23 2pz -0.2142 0.1890 -0.1828 0.0584 0.2635 -0.6138 -0.7859 -1.1253 -1.0730 0.1077 35 O23 2pz -0.1462 -0.2426 0.4628 0.0398 -0.2281 -0.9249 -1.3030 0.4404 -0.4798 0.7682 36 N1 1s 0.0002 0.0075 -0.0304 -0.0127 0.0064 0.0260 0.0623 0.0038 -0.0069 0.0119 37 N1 2px -0.0291 -0.0128 0.0775 0.0335 -0.0511 -0.1514 -0.0187 -0.6145 0.3186 0.4059 38 N1 2px -0.0613 -0.1451 0.3526 0.0796 -0.2185 0.0371 0.0180 -0.6574 -0.4704 -0.9612 39 N1 2py -0.0102 -0.0453 0.1408 0.0342 -0.0870 -0.1125 -0.0225 0.3596 0.4407 -0.5295 40 N1 2py -0.0934 -0.2587 0.5746 0.1472 -0.3847 -0.2418 0.0056 -0.2329 -0.6624 0.7737 41 N1 2pz -0.0175 -0.0567 0.1442 0.0404 -0.0700 -0.1081 -0.1248 0.3288 -0.5183 0.4114 42 N1 2pz -0.1783 -0.2438 0.4613 0.1073 -0.1935 -0.3184 -0.0881 -0.3446 0.2515 -0.4827 43 N2 1s -0.0029 0.0089 -0.0209 -0.0068 0.0055 -0.0313 0.0302 -0.0033 -0.0052 -0.0090 44 N2 2px -0.0249 0.0555 -0.0987 -0.0185 0.0608 -0.1754 0.0104 -0.0151 -0.2900 -0.1976 45 N2 2px 0.0011 0.1739 -0.3333 -0.0519 0.2097 -0.1022 -0.0075 -0.5157 0.4212 0.0930 46 N2 2pz 0.0049 -0.0456 0.0852 0.0213 -0.0426 0.1052 -0.0622 -0.3484 -0.2877 -0.3585 47 N2 2pz 0.0315 -0.1805 0.2434 -0.0079 -0.0890 0.2518 -0.0442 0.3587 0.1536 0.4470 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0116 0.0019 -0.0872 0.0030 0.1259 -0.0010 0.0002 -0.0149 0.0000 -0.0056 2 FE 1s -0.0641 0.0127 -0.5678 0.0205 0.9473 0.0359 -0.0116 0.2580 -0.0030 0.0483 3 FE 1s 0.0846 -0.0277 1.0357 -0.0271 -1.4297 0.0788 0.0181 -0.4966 0.0057 -0.1149 4 FE 1s -0.1880 0.0323 -1.8112 0.0808 4.2163 -1.8186 -0.0296 1.5259 0.0258 -1.0515 5 FE 1s 0.4135 -0.1066 7.0655 -0.8408 -36.8820 -2.1468 0.4458 -12.7231 -0.0772 3.9008 6 FE 1s -0.0077 0.0035 -0.0918 -0.0449 -1.5298 -1.6052 0.0430 -0.5891 -0.0070 0.5342 7 FE 2px -0.0116 -0.0004 0.0007 0.0173 -0.0002 0.0004 -0.0176 0.0001 0.0538 0.0023 8 FE 2px 0.3643 -0.0899 -0.0044 -0.2003 0.0092 0.0034 0.0241 0.0008 0.0061 -0.0013 9 FE 2px -0.6861 0.2276 0.0111 0.4667 -0.0189 -0.0069 -0.0929 -0.0018 0.0545 0.0066 10 FE 2px 3.0918 -1.4269 -0.0665 -2.7687 0.1021 0.0416 0.9555 0.0158 -0.3294 -0.0382 11 FE 2px 1.7362 0.1214 -0.0162 -0.9664 0.0164 -0.0199 -0.8148 -0.0294 -0.7232 -0.0148 12 FE 2pz 0.0009 0.0000 -0.0050 -0.0015 -0.0426 -0.0626 0.0034 -0.0228 -0.0019 0.0950 13 FE 2pz 0.0063 -0.0060 0.1202 0.0051 0.1910 0.1683 -0.0007 -0.0185 -0.0003 0.0175 14 FE 2pz -0.0117 0.0145 -0.3304 -0.0135 -0.4078 -0.4668 0.0061 0.0285 -0.0022 0.0807 15 FE 2pz 0.0810 -0.1172 3.1168 0.0945 1.5860 5.6187 -0.0820 -0.2522 -0.0178 0.4782 16 FE 2pz -0.0670 0.0004 -0.8510 0.2089 8.3297 2.8939 -0.1211 2.5882 0.0260 -1.3397 17 FE 3d0 -0.0016 -0.0025 0.0222 0.0020 0.0591 -0.0921 0.0008 -0.0171 0.0004 -0.0097 18 FE 3d0 0.0024 0.0165 -0.2688 -0.0115 -0.3685 0.4072 -0.0031 0.0670 -0.0040 0.1261 19 FE 3d0 -0.1160 -0.0066 -0.9953 0.0766 5.0337 -7.4808 0.0504 1.5138 0.1168 -3.8972 20 FE 3d1+ -0.0815 0.0298 0.0026 -0.0555 0.0001 0.0007 -0.0252 -0.0005 -0.0086 -0.0004 21 FE 3d1+ 0.4193 -0.1166 -0.0124 0.3823 -0.0034 -0.0025 0.1207 0.0022 0.1271 0.0051 22 FE 3d1+ -1.6791 3.6548 0.1612 -0.6779 0.0120 0.0078 -1.0670 -0.0098 -1.8440 -0.0355 23 FE 3d2+ 0.1037 0.0843 0.0024 -0.0718 0.0033 0.0021 0.0188 0.0006 0.0011 0.0001 24 FE 3d2+ -0.4759 -0.4551 -0.0139 0.3557 -0.0168 -0.0092 -0.0950 -0.0030 0.0332 0.0001 25 FE 3d2+ 1.2330 2.1607 0.0939 -3.7637 0.1118 0.0427 0.4129 0.0110 -2.5596 -0.0747 26 FE 4f0 0.0032 0.0014 -0.0224 0.0008 0.0004 0.0457 0.0005 -0.0033 0.0007 0.0057 27 FE 4f1+ 0.0103 -0.0329 -0.0009 -0.0225 -0.0003 0.0006 0.0163 -0.0002 -0.0171 -0.0005 28 FE 4f2+ 0.0189 0.0589 -0.0007 0.0564 -0.0020 -0.0021 -0.0187 -0.0001 -0.0122 0.0008 29 FE 4f3+ -0.0010 0.0049 -0.0631 -0.0004 -0.0072 -0.0228 -0.0001 0.0008 -0.0010 -0.0142 30 O1 2pz -0.2029 -0.1490 -0.2035 -0.1579 0.0651 -0.0406 0.0259 0.0212 -0.0361 0.0213 31 O1 2pz 0.4756 0.5996 0.7819 0.6959 -0.2843 0.1547 -0.1412 -0.1438 0.2055 -0.1805 32 O1 2pz -2.4872 -1.7200 -1.8652 1.4019 4.2142 -2.5079 -0.0308 1.5255 0.7158 -0.7740 33 O23 2pz 0.2060 0.1742 -0.4001 0.1554 0.1269 -0.0818 -0.0262 0.0413 0.0340 0.0480 34 O23 2pz -0.4613 -0.6915 1.5260 -0.6894 -0.5402 0.3187 0.1475 -0.2811 -0.1875 -0.3978 35 O23 2pz 2.3230 1.8683 -3.5930 -1.1838 8.6213 -4.9422 -0.0217 3.0521 -0.6520 -1.5693 36 N1 1s -0.0521 0.0498 0.0278 0.0559 -0.3888 -0.2314 1.1313 1.6045 0.0716 0.1021 37 N1 2px 0.2032 0.4649 0.3585 1.1283 -0.0146 -0.0895 -0.0953 0.1029 -0.8566 0.2109 38 N1 2px 0.7536 -0.7026 0.0779 1.6542 1.1282 -0.6035 0.4373 0.1900 2.6910 -0.8045 39 N1 2py -0.3110 0.2816 0.6264 -0.6189 0.0312 -0.1338 0.1104 0.1839 0.7097 0.4541 40 N1 2py -0.1613 0.9073 0.2640 -1.5430 2.0335 -1.0369 0.0555 0.3186 -2.0923 -1.6496 41 N1 2pz 0.0988 -0.5474 -0.7648 0.0290 -0.4614 0.4149 0.2254 0.1909 -0.3228 -0.8301 42 N1 2pz 0.1971 -1.1169 -1.2523 0.2747 0.1982 1.4064 -0.0366 0.0894 0.9330 2.9892 43 N2 1s 0.0582 -0.0483 0.0082 -0.0710 -0.2013 -0.1328 -1.1626 0.7764 -0.0729 0.0420 44 N2 2px -0.2004 0.5119 -0.3288 0.0251 -0.0125 0.0742 0.0542 -0.1065 0.2083 -0.2512 45 N2 2px 0.2900 0.4717 -0.1043 -0.5865 -1.1233 0.6258 0.2697 -0.1710 -0.5454 0.9115 46 N2 2pz -0.1256 0.5869 -0.3461 -0.0439 -0.2294 0.1984 -0.2241 0.0880 0.3618 -0.4161 47 N2 2pz -0.2103 1.1949 -0.5560 -0.2763 0.1101 0.7091 -0.0173 0.0486 -1.0701 1.4876 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0016 0.0269 -0.0299 -0.0083 2.4303 -0.1998 0.1007 2 FE 1s -0.0019 0.0525 -0.0603 -0.0077 2.5200 -0.2320 0.1349 3 FE 1s 0.0048 -0.0784 0.0915 0.0055 -1.6134 0.1922 -0.1273 4 FE 1s 0.0189 0.2317 -0.2788 0.0005 1.5959 0.4350 0.9003 5 FE 1s 0.0460 2.1785 -2.5278 -0.3249 -3.0775 -13.5168 -15.8163 6 FE 1s 0.0037 0.2034 -0.2413 -0.0175 0.3113 -0.6230 -10.0760 7 FE 2px 0.1944 1.3318 1.1164 0.2490 -0.0003 -0.0001 -0.0004 8 FE 2px 0.0583 0.9227 0.7731 0.1805 -0.0001 0.0000 -0.0004 9 FE 2px 0.1130 -0.5659 -0.4734 -0.1270 -0.0001 -0.0001 0.0003 10 FE 2px -0.9606 0.6872 0.5636 0.4379 0.0014 -0.0014 0.0003 11 FE 2px -0.4485 -0.3160 -0.4523 5.8853 0.0160 -0.0342 0.0047 12 FE 2pz -0.0044 -1.1355 1.3459 0.0421 0.0194 0.0426 0.0117 13 FE 2pz -0.0036 -0.7840 0.9290 0.0307 -0.0005 0.0348 0.0109 14 FE 2pz 0.0029 0.4821 -0.5705 -0.0222 0.0451 -0.0376 -0.0167 15 FE 2pz -0.0429 -0.8973 1.0561 0.0690 -0.7318 0.1553 0.2396 16 FE 2pz -0.0092 -0.6277 0.7258 0.1070 0.6765 6.8782 8.7260 17 FE 3d0 0.0002 -0.0048 0.0055 0.0004 -0.0185 -0.0008 -0.0039 18 FE 3d0 -0.0025 0.0530 -0.0617 -0.0040 0.1093 0.0049 0.0183 19 FE 3d0 0.0956 0.1324 -0.1694 0.0008 0.5530 -0.0920 0.3419 20 FE 3d1+ -0.0031 0.0029 0.0025 -0.0007 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0255 -0.0194 -0.0165 -0.0043 -0.0002 -0.0004 0.0001 22 FE 3d1+ 1.5235 -0.2275 -0.1436 -1.2848 -0.0031 0.0106 -0.0037 23 FE 3d2+ 0.0120 0.0013 0.0014 -0.0088 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0927 -0.0048 -0.0057 0.0384 0.0001 -0.0001 0.0001 25 FE 3d2+ 0.3345 0.1125 0.0643 1.0741 0.0030 -0.0064 -0.0007 26 FE 4f0 0.0002 -0.0045 0.0057 0.0004 -0.0050 0.0022 0.0001 27 FE 4f1+ 0.0060 0.0045 0.0050 -0.0029 -0.0001 0.0002 0.0000 28 FE 4f2+ 0.0056 -0.0063 -0.0046 0.0118 0.0001 -0.0001 -0.0001 29 FE 4f3+ 0.0003 0.0031 -0.0026 0.0001 0.0037 0.0035 0.0024 30 O1 2pz -0.0418 0.0011 0.0078 -0.0066 0.0071 -0.0087 0.0007 31 O1 2pz 0.3061 -0.0994 -0.0523 0.0377 -0.0897 0.0657 -0.0027 32 O1 2pz -0.8743 -0.0766 0.1543 -1.4642 0.3229 0.1039 0.5564 33 O23 2pz 0.0400 -0.0108 0.0045 0.0065 0.0142 -0.0172 0.0015 34 O23 2pz -0.2934 0.0503 0.1061 -0.0310 -0.1790 0.1315 -0.0055 35 O23 2pz 0.9114 -0.1884 0.1498 1.5063 0.6558 0.1852 1.1149 36 N1 1s -0.1782 0.0217 -0.0568 0.3268 0.0648 0.2742 0.0486 37 N1 2px -0.7419 0.0618 0.0467 0.1112 0.0071 0.0368 -0.0229 38 N1 2px 1.5057 -0.2256 -0.0356 -0.6375 0.0744 -0.1960 0.1354 39 N1 2py -0.0520 -0.0032 -0.0067 0.0589 0.0110 0.0633 -0.0380 40 N1 2py 0.2286 -0.0078 0.2402 -0.3800 0.1340 -0.3392 0.2288 41 N1 2pz 0.4812 -0.0682 0.0132 0.0925 0.0085 0.1435 0.0547 42 N1 2pz -1.3078 0.2195 0.1338 -0.5653 0.0454 -0.9885 -0.5098 43 N2 1s 0.1732 0.0240 0.0018 -0.3230 0.0320 0.1422 0.0224 44 N2 2px -0.4028 0.0260 0.0182 0.1082 -0.0058 -0.0366 0.0224 45 N2 2px 0.9006 0.0837 -0.0395 -0.6710 -0.0801 0.2003 -0.1342 46 N2 2pz -0.4604 0.0123 0.0487 -0.0840 0.0046 0.0735 0.0272 47 N2 2pz 1.2086 -0.1626 -0.1838 0.5458 0.0236 -0.5009 -0.2549 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9896 1.9854 1.9719 1.0384 0.9846 0.0175 0.0069 0.0065 0.0046 0.0035 1 FE 2py 0.1278 -0.0904 0.0304 -0.0009 -0.0021 0.0446 -0.0557 -0.0216 -0.1092 -0.0589 2 FE 2py 0.8432 -0.6057 0.2093 -0.0069 -0.0152 0.3697 -0.5114 -0.2039 -1.0693 -0.6113 3 FE 2py 0.4353 -0.3354 0.0821 0.0078 0.0061 -0.1171 0.4026 0.1485 1.0288 0.6814 4 FE 2py 0.0237 0.0008 -0.2138 0.0441 0.0718 -0.9634 1.2941 0.2754 1.1653 1.2186 5 FE 2py 0.2117 0.3798 0.0610 -0.0590 -0.0779 0.0223 -0.0589 0.2769 0.6433 -0.3114 6 FE 3d2- 0.0117 0.0418 0.1117 -0.4027 1.2056 -0.1428 -0.6133 -0.3350 0.3598 0.1278 7 FE 3d2- 0.0273 0.0621 0.0760 -0.1225 0.3039 0.0956 1.2165 0.5025 -0.9636 -0.2387 8 FE 3d2- -0.0252 -0.0387 0.0497 0.0032 -0.0296 0.2121 -0.0626 0.0469 -0.1179 -0.0627 9 FE 3d1- 0.0271 0.0653 0.1035 1.2047 0.4220 0.0060 -0.3261 0.7429 0.0460 0.1364 10 FE 3d1- 0.0470 0.0930 0.0765 0.3228 0.0926 -0.0462 0.7604 -1.5735 -0.4108 -0.2489 11 FE 3d1- 0.1984 0.3630 0.1459 -0.1254 -0.1444 0.3877 -0.5660 -0.0388 -0.0422 -0.2778 12 FE 4f3- -0.0017 0.0019 -0.0002 -0.0001 -0.0002 0.0035 -0.0075 -0.0024 -0.0171 -0.0129 13 FE 4f2- 0.0030 -0.0004 -0.0023 0.0001 0.0010 -0.0042 -0.0017 0.0006 -0.0046 -0.0071 14 FE 4f1- 0.0000 0.0000 0.0009 0.0000 -0.0002 0.0090 -0.0020 -0.0116 0.0148 -0.0120 15 O23 2pz -0.1307 -0.0482 0.7949 -0.0605 -0.1702 -1.1967 -0.2880 0.1549 -0.4676 -0.0618 16 O23 2pz -0.1396 -0.0941 0.6425 -0.0566 -0.1580 0.6854 0.1082 0.1135 1.1544 0.3521 17 O23 2pz 0.1518 0.2971 0.1546 -0.0797 -0.0914 0.2408 0.2651 0.2669 1.2787 0.4158 18 N1 1s 0.0968 0.1687 0.0368 -0.0207 -0.0277 0.0545 -0.0585 -0.0335 -0.1681 0.3405 19 N1 2px -0.2402 -0.4257 -0.0822 0.0534 0.0834 -0.0990 0.2152 0.0685 0.2320 -0.5415 20 N1 2px -0.2179 -0.3897 -0.1018 0.0751 0.1027 -0.1659 0.3410 -0.2711 -0.4000 0.8764 21 N1 2py -0.4078 -0.7264 -0.1553 0.1039 0.1389 -0.2251 0.3418 0.0168 0.4343 -0.9494 22 N1 2py -0.5107 -0.9032 -0.1759 0.1735 0.2335 -0.2025 0.7410 -0.5028 -0.7534 1.5716 23 N1 2pz -0.3406 -0.6042 -0.1191 0.0894 0.1095 -0.1550 0.2543 -0.0366 0.3852 -0.7625 24 N1 2pz -0.4055 -0.7238 -0.1720 0.1485 0.1934 -0.2749 0.7346 -0.3663 -0.5219 1.3686 25 N2 2py 0.0040 0.0053 -0.0064 0.0057 -0.0027 -0.0269 -0.0148 -0.0504 0.0169 -0.0059 26 N2 2py -0.0671 -0.1146 0.0005 0.0216 0.0279 0.0430 0.0763 -0.0152 -0.0308 0.0276 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0022 0.0020 0.0019 0.0017 0.0006 0.0005 0.0005 0.0003 0.0003 0.0002 1 FE 2py -0.0171 0.0178 0.0004 -0.0848 0.0093 0.0034 0.0002 0.0131 -0.0020 -0.0173 2 FE 2py -0.1752 0.2030 -0.0009 -1.1142 0.1238 0.1259 -0.0047 -0.3542 -0.0657 0.2119 3 FE 2py 0.2645 -0.3011 -0.0047 1.6327 -0.3249 -0.2405 0.0069 0.6723 0.1790 -0.4883 4 FE 2py -0.7224 0.7711 0.0932 -3.5038 2.8155 1.0709 -0.0106 -3.0462 -1.2028 2.8753 5 FE 2py -0.0349 0.0492 0.0488 -0.4744 -0.0532 0.3245 -0.0232 -1.7392 0.2979 0.9852 6 FE 3d2- -0.0181 0.0235 0.0106 -0.1460 -0.0383 0.1678 -0.0038 0.0938 -0.0836 -0.0739 7 FE 3d2- 0.0677 -0.0878 -0.0348 0.5253 0.0582 -0.6563 0.0131 -0.4203 0.4650 0.3604 8 FE 3d2- 0.0888 -0.0606 0.0217 0.1344 -1.1242 2.5514 -0.0829 0.8482 -2.2241 -3.7327 9 FE 3d1- -0.0281 0.0141 -0.0115 -0.1709 0.0316 -0.1729 0.0061 0.1017 0.0248 0.0471 10 FE 3d1- 0.1166 -0.0800 0.0274 0.6870 -0.2291 0.6750 -0.0269 -0.4945 -0.0873 -0.3526 11 FE 3d1- 0.2354 -0.3531 -0.0822 0.2310 -2.3262 -3.5540 0.0865 2.0417 3.5112 0.5339 12 FE 4f3- -0.8611 -0.8029 0.7804 0.0138 0.0071 0.0003 0.0486 0.0014 -0.0045 0.0002 13 FE 4f2- 1.0881 -0.6864 0.4967 -0.2658 0.1517 0.0043 0.0051 0.0186 -0.0622 0.0569 14 FE 4f1- -0.1263 -0.9039 -1.0677 -0.1269 0.0748 0.0564 -0.0012 -0.0146 -0.0329 0.0256 15 O23 2pz 0.0683 -0.0868 -0.0179 0.2177 -0.5400 0.0193 -0.0117 -0.3541 0.3005 -0.2703 16 O23 2pz -0.2985 0.3350 0.0366 -1.1272 1.8492 0.0818 0.0347 0.8279 -1.1501 1.2016 17 O23 2pz -0.1143 0.0752 0.0599 -1.6202 -0.5964 -1.5787 0.0005 -3.8733 3.3710 2.3192 18 N1 1s -0.0004 0.0011 -0.0006 0.0407 0.0018 -0.0122 0.0010 0.1260 0.0580 -0.1150 19 N1 2px -0.0041 0.0013 0.0096 -0.0899 -0.3713 0.4598 -0.9948 0.3439 0.3047 0.6177 20 N1 2px -0.0792 -0.0089 0.0329 -0.1922 0.2825 -0.7485 -0.9140 0.2875 0.9101 1.5706 21 N1 2py -0.0251 0.0335 0.0064 -0.2462 0.2150 0.1717 0.5666 0.2202 0.8077 -0.4320 22 N1 2py -0.0516 0.0878 -0.0160 -0.1636 0.9370 0.1952 0.5466 -0.5715 0.3971 0.2279 23 N1 2pz -0.0045 0.0038 0.0036 -0.1519 -0.5637 -0.6733 0.0107 -0.2502 -0.9887 -0.0543 24 N1 2pz -0.1451 0.1457 -0.0074 -0.4771 0.5645 0.8580 -0.0210 -0.5207 -2.0053 -0.4208 25 N2 2py -0.0115 0.0101 0.0007 -0.0461 0.4440 -0.3527 -0.5640 -0.1663 0.1380 -0.7402 26 N2 2py -0.0193 -0.0117 0.0257 0.0827 0.2380 0.7065 -0.5773 -0.5193 -0.5942 -1.2358 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0002 -0.0214 0.0512 -0.1963 1.7485 0.1553 2 FE 2py -0.0007 0.0254 0.0053 -0.0591 1.2122 0.1152 3 FE 2py 0.0018 -0.0992 0.0530 -0.1128 -0.7445 -0.0869 4 FE 2py -0.0105 0.9859 -0.3052 0.9541 0.9139 0.3862 5 FE 2py -0.0007 -0.6024 -0.7045 0.4299 -0.2191 5.9265 6 FE 3d2- 0.0002 -0.0186 0.0000 0.0119 -0.0015 0.0075 7 FE 3d2- -0.0009 0.0984 -0.0355 -0.0923 0.0057 -0.0372 8 FE 3d2- 0.0179 -0.5273 2.5521 0.3207 -0.1844 -1.0669 9 FE 3d1- -0.0001 -0.0244 -0.0101 0.0035 0.0038 -0.0024 10 FE 3d1- 0.0006 0.1183 0.1327 -0.0291 -0.0253 -0.0013 11 FE 3d1- -0.0071 -1.0491 -1.8951 -1.4831 -0.3374 -1.2602 12 FE 4f3- -0.0427 0.0005 0.0016 0.0020 -0.0011 -0.0017 13 FE 4f2- -0.0007 0.0170 0.0122 0.0064 0.0073 -0.0122 14 FE 4f1- -0.0001 0.0168 -0.0174 -0.0042 0.0051 -0.0038 15 O23 2pz 0.0004 -0.0372 0.0594 -0.0717 -0.0086 0.0076 16 O23 2pz -0.0032 0.2316 -0.3360 0.5246 0.1832 -0.0595 17 O23 2pz -0.0101 0.1841 -1.2095 -1.5370 0.0668 2.5279 18 N1 1s -0.0030 2.0090 0.1849 0.2680 0.0000 0.5095 19 N1 2px -1.0860 0.0947 0.7320 0.0365 -0.0036 0.0533 20 N1 2px 1.5137 0.1006 -2.1562 -0.1772 0.1304 -0.3871 21 N1 2py 0.6306 0.0632 -0.0103 0.7860 0.0785 0.1767 22 N1 2py -0.8836 0.4377 0.1925 -1.7210 -0.0748 -1.1123 23 N1 2pz -0.0053 0.3958 -0.5980 -0.8102 -0.0642 0.1421 24 N1 2pz 0.0082 -0.0691 1.7839 2.1439 0.3768 -0.9593 25 N2 2py -0.6346 -0.0542 -0.6280 0.3606 0.0422 0.0430 26 N2 2py 0.8951 0.1384 1.9435 -0.7055 -0.1493 -0.2238 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4946 0.4910 0.9640 1.8294 3.6511 0.1254 0.0627 2px 4.2700 0.0000 0.0000 1.5241 3.6366 1.1536 2.4239 2pz 4.7748 0.0000 0.0000 1.6644 3.3154 2.4459 1.2299 3d0 1.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.9085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.5162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2711 0.0000 0.0000 1.9155 3.2463 3.5915 -0.0339 3d2- 2.1465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7631 0.4910 0.9640 6.9334 13.8495 7.3164 3.6826 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01325925 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01212542 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.65640035 0.00000000 0.00000000 -214.62443094 0.00000000 -453.80270226 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.61027135 0.00000000 0.00000000 -30.58665936 0.00000000 2.99509611 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.55716625 0.00000000 0.00000000 120.10512036 0.00000000 -238.66228661 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.81448973 0.00000000 0.00000000 -16.27907174 0.00000000 34.09356147 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00010428 0.00010175 0.00000793 0.00002328 0.00002869 VJTIP 0.00000692 -0.00000276 -0.00000802 0.00000690 0.00000305 VJTIM -0.00109114 0.00112182 -0.00112094 0.00113822 0.00004796 ATVX 0.00003393 -0.00014788 0.00012921 -0.00016781 -0.00015255 AIVX -0.00012490 0.00012137 -0.00012129 0.00012853 0.00000371 VJAIP 0.00002890 -0.00001627 -0.00000473 0.00001297 0.00002086 VJAIM -0.00000220 -0.00001311 -0.00001692 0.00001032 -0.00002190 BVATP -0.00008552 0.00009552 -0.00008508 0.00009440 0.00001933 BVATM 0.00020080 -0.00019691 0.00020411 -0.00020054 0.00000747 BJATP -0.00001366 0.00001526 0.00001226 -0.00001410 -0.00000024 BJATM -0.00000865 0.00001753 0.00001684 -0.00001637 0.00000935 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00115980 0.00109634 -0.00098662 0.00101581 -0.00003427 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00027846 0.00011955 -0.00062572 0.00013545 -0.00009226 VJTIP 0.00004173 0.00001824 0.00004428 0.00001587 0.00012013 VJTIM -0.00148304 0.00159715 -0.00157856 0.00157657 0.00011211 ATVX 0.00045720 -0.00025599 -0.00007627 -0.00023304 -0.00010810 AIVX -0.00037067 0.00015501 -0.00057789 0.00013301 -0.00066054 VJAIP -0.00051360 0.00000207 0.00031835 -0.00000364 -0.00019682 VJAIM -0.00041423 0.00000188 0.00023816 -0.00000309 -0.00017729 BVATP -0.00010805 0.00014005 -0.00010422 0.00013802 0.00006580 BVATM 0.00027242 -0.00029441 0.00024001 -0.00029531 -0.00007728 BJATP 0.00035182 -0.00000190 -0.00018478 0.00000248 0.00016761 BJATM 0.00029605 -0.00000181 -0.00021637 0.00000237 0.00008024 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00119191 0.00147983 -0.00252300 0.00146868 -0.00076640 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 3139.75 5003.53 Properties 169.21 332.44 Gradients 215.39 234.82 Total time12532.1519591.60 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.88938244 -0.00017522 -0.00003427 -0.00024199 -0.85637371 -0.00076640 -0.00012397 -0.00083210 -0.81436253 1 2 3 1 -0.88938244 -0.00017522 -0.00003427 2 -0.00024199 -0.85637371 -0.00076640 3 -0.00012397 -0.00083210 -0.81436253 Effective Hamiltonian matrix (Symmetric): 1 2 3 4 -0.88938244 2 -0.00020860 -0.85637371 3 -0.00007912 -0.00079925 -0.81436253 Energies and eigenvectors: -304.88938385 -304.85638757 -304.81434725 0.99997923 -0.00636660 -0.00100136 0.00634642 0.99979916 -0.01900944 0.00112219 0.01900269 0.99981880 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3 22u 22 0uu 00 0.127122 0.016160 6 2u2 22 u0u 00 0.121692 0.014809 15 222 2u 00u u0 0.127869 0.016351 24 222 u2 00u 0u -0.123657 0.015291 30 22u 20 0uu 20 -0.136431 0.018614 53 2u2 20 u0u 20 -0.130522 0.017036 108 22u du 0du uu 0.065732 0.004321 117 22u du 0uu ud 0.100722 0.010145 131 2u2 du d0u uu 0.061303 0.003758 140 2u2 du u0u ud 0.096838 0.009378 159 u22 du 002 uu -0.063703 0.004058 186 22u ud 0uu du 0.109333 0.011954 189 22u ud 0uu ud 0.058069 0.003372 209 2u2 ud u0u du 0.104854 0.010994 212 2u2 ud u0u ud 0.055329 0.003061 264 22u 02 0uu 02 -0.123467 0.015244 287 2u2 02 u0u 02 -0.118276 0.013989 314 2u0 22 u2u 00 0.128767 0.016581 361 20u 22 2uu 00 0.120005 0.014401 387 udu 22 uu2 00 -0.063068 0.003978 526 222 u0 00u 2u -0.132661 0.017599 556 222 0u 00u u2 0.124180 0.015421 562 220 2u 02u u0 0.135330 0.018314 586 2ud 2u duu u0 0.062957 0.003964 587 2ud 2u udu u0 0.110941 0.012308 617 u2d 2u 0u2 u0 -0.061844 0.003825 637 202 2u 20u u0 0.120644 0.014555 668 ud2 2u u02 u0 -0.063445 0.004025 722 2uu 2d uuu d0 -0.118579 0.014061 806 220 u2 02u 0u -0.130846 0.017121 830 2ud u2 duu 0u -0.060795 0.003696 831 2ud u2 udu 0u -0.107398 0.011534 861 u2d u2 0u2 0u 0.059667 0.003560 881 202 u2 20u 0u -0.116806 0.013644 912 ud2 u2 u02 0u 0.061368 0.003766 969 2uu d2 uuu 0d 0.110977 0.012316 1051 22u uu 0du du 0.055477 0.003078 1102 2u2 uu d0u du 0.051640 0.002667 1235 2uu 2u ddu u0 -0.060341 0.003641 1397 2uu u2 ddu 0u 0.058359 0.003406 1544 22u 00 0uu 22 0.132419 0.017535 1567 2u2 00 u0u 22 0.126771 0.016071 1594 2u0 20 u2u 20 -0.138089 0.019069 1641 20u 20 2uu 20 -0.128633 0.016546 1667 udu 20 uu2 20 0.067843 0.004603 1790 2u0 du d2u uu 0.064857 0.004206 1801 2u0 du u2u ud 0.102441 0.010494 1820 u20 du 022 uu 0.067561 0.004565 1837 20u du 2du uu 0.062030 0.003848 1848 20u du 2uu ud 0.095047 0.009034 1937 u02 du 202 uu 0.059928 0.003591 1990 2u0 ud u2u du 0.110872 0.012293 1993 2u0 ud u2u ud 0.058569 0.003430 2037 20u ud 2uu du 0.103219 0.010654 2040 20u ud 2uu ud 0.054790 0.003002 2063 udu ud uu2 du -0.054563 0.002977 2212 2u0 02 u2u 02 -0.125101 0.015650 2259 20u 02 2uu 02 -0.116668 0.013611 2285 udu 02 uu2 02 0.061215 0.003747 2468 220 u0 02u 2u -0.140355 0.019700 2492 2ud u0 duu 2u -0.065185 0.004249 2493 2ud u0 udu 2u -0.115141 0.013257 2523 u2d u0 0u2 2u 0.064426 0.004151 2543 202 u0 20u 2u -0.125153 0.015663 2574 ud2 u0 u02 2u 0.066004 0.004357 2628 2uu d0 uuu 2d 0.119002 0.014161 2712 220 0u 02u u2 0.131374 0.017259 2736 2ud 0u duu u2 0.061156 0.003740 2737 2ud 0u udu u2 0.107768 0.011614 2767 u2d 0u 0u2 u2 -0.059912 0.003589 2787 202 0u 20u u2 0.117277 0.013754 2818 ud2 0u u02 u2 -0.061575 0.003791 2847 200 2u 22u u0 0.127637 0.016291 2875 ud0 2u u22 u0 0.067249 0.004522 2926 u0d 2u 2u2 u0 0.058069 0.003372 3028 2uu 0d uuu d2 -0.115192 0.013269 3162 200 u2 22u 0u -0.123551 0.015265 3190 ud0 u2 u22 0u -0.065050 0.004232 3241 u0d u2 2u2 0u -0.056063 0.003143 3460 2u0 uu d2u du 0.054649 0.002987 3563 20u uu 2du du 0.052383 0.002744 4028 2uu u0 ddu 2u 0.062563 0.003914 4193 2uu 0u ddu u2 -0.058618 0.003436 4595 2u0 00 u2u 22 0.134068 0.017974 4602 20u 00 2uu 22 0.124971 0.015618 4608 udu 00 uu2 22 -0.065817 0.004332 4637 u00 du 222 uu -0.063554 0.004039 4673 200 u0 22u 2u -0.132363 0.017520 4681 ud0 u0 u22 2u -0.069928 0.004890 4692 u0d u0 2u2 2u -0.060501 0.003660 4730 200 0u 22u u2 0.124027 0.015383 4738 ud0 0u u22 u2 0.065252 0.004258 4749 u0d 0u 2u2 u2 0.056291 0.003169 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 22u 22 uu0 00 0.072146 0.005205 5 2u2 22 uu0 00 0.117054 0.013702 10 u22 22 u0u 00 -0.054543 0.002975 11 u22 22 0uu 00 0.094534 0.008937 13 222 2u u00 u0 -0.071054 0.005049 14 222 2u 0u0 u0 0.126430 0.015984 22 222 u2 u00 0u 0.066699 0.004449 23 222 u2 0u0 0u -0.119568 0.014297 28 22u 20 uu0 20 -0.078039 0.006090 52 2u2 20 uu0 20 -0.126413 0.015980 77 u22 20 u0u 20 0.058690 0.003444 78 u22 20 0uu 20 -0.101697 0.010342 106 22u du 020 uu 0.093790 0.008797 115 22u du uu0 ud 0.057923 0.003355 128 2u2 du du0 uu 0.059812 0.003577 139 2u2 du uu0 ud 0.094312 0.008895 158 u22 du 0ud uu -0.053686 0.002882 165 u22 du 0uu ud 0.079739 0.006358 178 22u ud 020 uu -0.050650 0.002565 184 22u ud uu0 du 0.060729 0.003688 208 2u2 ud uu0 du 0.099466 0.009894 211 2u2 ud uu0 ud 0.053528 0.002865 234 u22 ud 0uu du 0.082348 0.006781 262 22u 02 uu0 02 -0.069363 0.004811 286 2u2 02 uu0 02 -0.112801 0.012724 311 u22 02 u0u 02 0.052525 0.002759 312 u22 02 0uu 02 -0.091160 0.008310 338 u20 22 u2u 00 -0.059569 0.003548 434 uud 22 u2u 00 -0.086193 0.007429 457 u02 22 2uu 00 -0.087777 0.007705 483 0u2 22 uu2 00 0.077143 0.005951 524 222 u0 u00 2u 0.072142 0.005205 525 222 u0 0u0 2u -0.129157 0.016682 554 222 0u u00 u2 -0.068324 0.004668 555 222 0u 0u0 u2 0.121782 0.014831 558 220 2u u20 u0 0.077813 0.006055 584 2ud 2u u20 u0 0.091872 0.008440 614 u2d 2u 02u u0 0.085625 0.007332 635 202 2u 2u0 u0 0.117101 0.013713 667 ud2 2u uud u0 -0.076746 0.005890 695 022 2u 0u2 u0 -0.082883 0.006870 748 u2u 2d uuu d0 0.055485 0.003079 774 uu2 2d uuu d0 0.088241 0.007786 802 220 u2 u20 0u -0.073067 0.005339 828 2ud u2 u20 0u -0.087047 0.007577 858 u2d u2 02u 0u -0.081661 0.006668 879 202 u2 2u0 0u -0.110844 0.012286 911 ud2 u2 uud 0u 0.072560 0.005265 939 022 u2 0u2 0u 0.078772 0.006205 958 2uu d2 u20 0u -0.050203 0.002520 995 u2u d2 uuu 0d -0.052656 0.002773 1021 uu2 d2 uuu 0d -0.083618 0.006992 1542 22u 00 uu0 22 0.075011 0.005627 1566 2u2 00 uu0 22 0.121765 0.014827 1591 u22 00 u0u 22 -0.056511 0.003193 1592 u22 00 0uu 22 0.098035 0.009611 1618 u20 20 u2u 20 0.064061 0.004104 1691 02u 20 uu2 20 -0.053477 0.002860 1714 uud 20 u2u 20 0.092180 0.008497 1737 u02 20 2uu 20 0.094338 0.008900 1763 0u2 20 uu2 20 -0.082553 0.006815 1788 2u0 du 220 uu 0.051002 0.002601 1825 u20 du u2u ud -0.050013 0.002501 1836 20u du 220 uu 0.087036 0.007575 1864 udu du u2d uu 0.063202 0.003994 1892 02u du 022 uu 0.061994 0.003843 1921 uud du u2u ud -0.070703 0.004999 1944 u02 du 2uu ud -0.074104 0.005491 1970 0u2 du uu2 ud 0.061994 0.003843 2014 u20 ud u2u du -0.051210 0.002622 2110 uud ud u2u du -0.073639 0.005423 2133 u02 ud 2uu du -0.076553 0.005860 2159 0u2 ud uu2 du 0.065589 0.004302 2236 u20 02 u2u 02 0.057359 0.003290 2332 uud 02 u2u 02 0.083427 0.006960 2355 u02 02 2uu 02 0.084670 0.007169 2381 0u2 02 uu2 02 -0.074437 0.005541 2464 220 u0 u20 2u -0.078984 0.006238 2489 2ud u0 2u0 2u -0.050526 0.002553 2490 2ud u0 u20 2u -0.093791 0.008797 2520 u2d u0 02u 2u -0.087143 0.007594 2541 202 u0 2u0 2u -0.119598 0.014304 2573 ud2 u0 uud 2u 0.078160 0.006109 2601 022 u0 0u2 2u 0.084312 0.007109 2620 2uu d0 u20 2u -0.054161 0.002933 2654 u2u d0 uuu 2d -0.056615 0.003205 2680 uu2 d0 uuu 2d -0.089826 0.008069 2708 220 0u u20 u2 0.074813 0.005597 2734 2ud 0u u20 u2 0.088613 0.007852 2764 u2d 0u 02u u2 0.082967 0.006884 2785 202 0u 2u0 u2 0.112846 0.012734 2817 ud2 0u uud u2 -0.073900 0.005461 2845 022 0u 0u2 u2 -0.079954 0.006393 2901 020 2u u22 u0 -0.053429 0.002855 2925 u0d 2u 22u u0 -0.080126 0.006420 2953 0ud 2u u22 u0 -0.061005 0.003722 2978 002 2u 2u2 u0 -0.076930 0.005918 3054 u2u 0d uuu d2 0.053453 0.002857 3080 uu2 0d uuu d2 0.085157 0.007252 3216 020 u2 u22 0u 0.050473 0.002547 3240 u0d u2 22u 0u 0.076508 0.005853 3268 0ud u2 u22 0u 0.058144 0.003381 3293 002 u2 2u2 0u 0.073168 0.005354 4599 u20 00 u2u 22 -0.061676 0.003804 4612 02u 00 uu2 22 0.051524 0.002655 4615 uud 00 u2u 22 -0.089172 0.007952 4618 u02 00 2uu 22 -0.090969 0.008275 4624 0u2 00 uu2 22 0.079635 0.006342 4645 00u du 222 uu 0.057700 0.003329 4687 020 u0 u22 2u 0.053978 0.002914 4691 u0d u0 22u 2u 0.081527 0.006647 4699 0ud u0 u22 2u 0.061999 0.003844 4704 002 u0 2u2 2u 0.078244 0.006122 4744 020 0u u22 u2 -0.051491 0.002651 4748 u0d 0u 22u u2 -0.077688 0.006035 4756 0ud 0u u22 u2 -0.058966 0.003477 4761 002 0u 2u2 u2 -0.074233 0.005511 The CI coefficients for the MIXED state nr. 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 22u 22 uu0 00 0.119764 0.014343 5 2u2 22 uu0 00 -0.071245 0.005076 10 u22 22 u0u 00 -0.092249 0.008510 11 u22 22 0uu 00 -0.055127 0.003039 13 222 2u u00 u0 -0.121251 0.014702 14 222 2u 0u0 u0 -0.075354 0.005678 22 222 u2 u00 0u 0.114660 0.013147 23 222 u2 0u0 0u 0.071372 0.005094 28 22u 20 uu0 20 -0.129473 0.016763 52 2u2 20 uu0 20 0.076836 0.005904 77 u22 20 u0u 20 0.099276 0.009856 78 u22 20 0uu 20 0.059314 0.003518 105 22u du ud0 uu -0.071965 0.005179 106 22u du 020 uu -0.055690 0.003101 115 22u du uu0 ud 0.096037 0.009223 127 2u2 du 200 uu -0.079835 0.006374 139 2u2 du uu0 ud -0.058037 0.003368 157 u22 du u0d uu 0.052941 0.002803 164 u22 du u0u ud -0.077816 0.006055 184 22u ud uu0 du 0.101431 0.010288 187 22u ud uu0 ud 0.055424 0.003072 208 2u2 ud uu0 du -0.060684 0.003683 233 u22 ud u0u du -0.080145 0.006423 262 22u 02 uu0 02 -0.115868 0.013425 286 2u2 02 uu0 02 0.069223 0.004792 311 u22 02 u0u 02 0.089384 0.007990 312 u22 02 0uu 02 0.053568 0.002870 338 u20 22 u2u 00 -0.096780 0.009366 385 udu 22 2uu 00 -0.073838 0.005452 411 02u 22 uu2 00 0.081383 0.006623 434 uud 22 u2u 00 0.052407 0.002746 457 u02 22 2uu 00 0.052991 0.002808 524 222 u0 u00 2u 0.123926 0.015358 525 222 u0 0u0 2u 0.077033 0.005934 554 222 0u u00 u2 -0.117302 0.013760 555 222 0u 0u0 u2 -0.073113 0.005346 558 220 2u u20 u0 0.127915 0.016362 583 2ud 2u 2u0 u0 0.080024 0.006404 584 2ud 2u u20 u0 -0.057315 0.003285 613 u2d 2u udu u0 -0.061523 0.003785 614 u2d 2u 02u u0 -0.051237 0.002625 615 u2d 2u uud u0 -0.078500 0.006162 635 202 2u 2u0 u0 -0.072348 0.005234 663 ud2 2u 20u u0 -0.074667 0.005575 694 022 2u u02 u0 0.082399 0.006790 748 u2u 2d uuu d0 0.091115 0.008302 774 uu2 2d uuu d0 -0.052679 0.002775 802 220 u2 u20 0u -0.120936 0.014626 827 2ud u2 2u0 0u -0.075571 0.005711 828 2ud u2 u20 0u 0.054424 0.002962 857 u2d u2 udu 0u 0.058656 0.003441 859 u2d u2 uud 0u 0.074167 0.005501 879 202 u2 2u0 0u 0.068641 0.004712 907 ud2 u2 20u 0u 0.071131 0.005060 938 022 u2 u02 0u -0.078356 0.006140 995 u2u d2 uuu 0d -0.086491 0.007481 1021 uu2 d2 uuu 0d 0.050288 0.002529 1542 22u 00 uu0 22 0.125203 0.015676 1566 2u2 00 uu0 22 -0.074615 0.005567 1591 u22 00 u0u 22 -0.096152 0.009245 1592 u22 00 0uu 22 -0.057611 0.003319 1618 u20 20 u2u 20 0.104136 0.010844 1665 udu 20 2uu 20 0.078837 0.006215 1691 02u 20 uu2 20 -0.087163 0.007597 1714 uud 20 u2u 20 -0.056050 0.003142 1737 u02 20 2uu 20 -0.056911 0.003239 1788 2u0 du 220 uu 0.084205 0.007091 1816 u20 du u2d uu 0.055812 0.003115 1825 u20 du u2u ud -0.081539 0.006649 1836 20u du 220 uu -0.053538 0.002866 1872 udu du 2uu ud -0.059066 0.003489 1898 02u du uu2 ud 0.064911 0.004213 1911 uud du 2ud uu 0.052820 0.002790 1961 0u2 du 202 uu -0.054157 0.002933 2014 u20 ud u2u du -0.083965 0.007050 2061 udu ud 2uu du -0.062127 0.003860 2087 02u ud uu2 du 0.068764 0.004728 2236 u20 02 u2u 02 0.093741 0.008787 2283 udu 02 2uu 02 0.071778 0.005152 2309 02u 02 uu2 02 -0.078938 0.006231 2332 uud 02 u2u 02 -0.051039 0.002605 2355 u02 02 2uu 02 -0.051563 0.002659 2464 220 u0 u20 2u -0.130699 0.017082 2489 2ud u0 2u0 2u -0.081867 0.006702 2490 2ud u0 u20 2u 0.058546 0.003428 2519 u2d u0 udu 2u 0.062782 0.003942 2520 u2d u0 02u 2u 0.052158 0.002721 2521 u2d u0 uud 2u 0.080066 0.006411 2541 202 u0 2u0 2u 0.073940 0.005467 2569 ud2 u0 20u 2u 0.075918 0.005763 2600 022 u0 u02 2u -0.083905 0.007040 2619 2uu d0 2u0 2u 0.051165 0.002618 2654 u2u d0 uuu 2d -0.092995 0.008648 2680 uu2 d0 uuu 2d 0.054000 0.002916 2708 220 0u u20 u2 0.123701 0.015302 2733 2ud 0u 2u0 u2 0.077340 0.005982 2734 2ud 0u u20 u2 -0.055703 0.003103 2763 u2d 0u udu u2 -0.059709 0.003565 2765 u2d 0u uud u2 -0.075933 0.005766 2785 202 0u 2u0 u2 -0.070300 0.004942 2813 ud2 0u 20u u2 -0.072579 0.005268 2844 022 0u u02 u2 0.079921 0.006387 2873 ud0 2u 22u u0 -0.077857 0.006062 2901 020 2u u22 u0 -0.086044 0.007404 2952 0ud 2u 2u2 u0 -0.053400 0.002852 3054 u2u 0d uuu d2 0.088288 0.007795 3080 uu2 0d uuu d2 -0.051245 0.002626 3188 ud0 u2 22u 0u 0.074137 0.005496 3216 020 u2 u22 0u 0.081801 0.006691 3267 0ud u2 2u2 0u 0.050660 0.002566 4599 u20 00 u2u 22 -0.100825 0.010166 4606 udu 00 2uu 22 -0.076591 0.005866 4612 02u 00 uu2 22 0.084511 0.007142 4615 uud 00 u2u 22 0.054557 0.002976 4618 u02 00 2uu 22 0.055352 0.003064 4641 0u0 du 222 uu 0.056563 0.003199 4679 ud0 u0 22u 2u 0.079134 0.006262 4687 020 u0 u22 2u 0.087586 0.007671 4691 u0d u0 22u 2u -0.050267 0.002527 4698 0ud u0 2u2 2u 0.054452 0.002965 4736 ud0 0u 22u u2 -0.075641 0.005722 4744 020 0u u22 u2 -0.083424 0.006960 4755 0ud 0u 2u2 u2 -0.051714 0.002674 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 231.56 30.00 1157.81 12.00 463.12 11 JOBMIX 411.16 0.00 0.00 34.00 367.51 15 JOBIPH 411.16 43.00 773.74 0.00 0.00 16 MOLONE 762.45 18.00 888.09 76.00 2527.03 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 9127.00 2336272.84 0.00 0.00 50 LUSCR1 151794.52 21217.0012011115.29 10236.00 5577795.06 60 LUSCR2 15009.02 6784.00 407971.00 252.00 12534.34 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 54974.85 33432.00 444788.20 26352.00 329940.23 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 70708.0015204919.67 36994.00 5925467.91 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 114 873.43 0.07 TR2NSB 114 243.52 0.02 SIGMA1 70773 189.89 0.02 DENS4 3 126.23 0.01 CNTRCT 2322 656.21 0.05 SBDIAG 3 3162.30 0.25 PCG 3 552.07 0.04 RESDIA 30 165.33 0.01 SIGMA 33 5338.73 0.43 DIADNS 156 275.90 0.02 TRDNS2O 3 146.94 0.01 MKTG3 6 501.90 0.04 - - - - - - - - - - - - - - - - - - - - - - - - Total 12532.30 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Mon Feb 3 17:24:59 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Mon Feb 3 17:24:59 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fer/C2V/32-/molcas Retour dans le repertoire de depart Debut de creation de variables Project=52+ Taches=automolcas CurrDir=/home/yannick/calculs/C2V/52/52+ WorkDir=/work1/yannick/Fer/C2V/52+/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fer/C2V/52+/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 52+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fer/C2V/52+/molcas/52+.returncode --- Start Module: automolcas at Tue Feb 4 09:45:35 CET 2003 Input File: /home/yannick/calculs/C2V/52/52+/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 52+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fer/C2V/52+/molcas/52+.OneInt Making symbolic link RELAX /work1/yannick/Fer/C2V/52+/molcas/52+.Relax Making symbolic link ONEREL /work1/yannick/Fer/C2V/52+/molcas/52+.OneRel Making symbolic link COMREL /work1/yannick/Fer/C2V/52+/molcas/52+.ComRel Making symbolic link BASINT /work1/yannick/Fer/C2V/52+/molcas/52+.BasInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/52+/molcas/52+.ComFile Making symbolic link SYMINFO /work1/yannick/Fer/C2V/52+/molcas/52+.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fer/C2V/52+/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fer/C2V/52+/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fer/C2V/52+/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fer/C2V/52+/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fer/C2V/52+/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fer/C2V/52+/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fer/C2V/52+/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fer/C2V/52+/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fer/C2V/52+/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fer/C2V/52+/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fer/C2V/52+/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fer/C2V/52+/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fer/C2V/52+/molcas/52+.molcas_info Making symbolic link returncode /work1/yannick/Fer/C2V/52+/molcas/52+.returncode --- Start Module: seward at Tue Feb 4 09:45:35 CET 2003 Input File: yannick.temp_interpret.16004 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 09:45:36 SEWARD has 33554432 double precision words available. The SQUARE option is obsolete and is ignored! Basis Set 1 Label: Fe.ECP.Dolg..6s5p3d1f.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg..2s3p.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Reflection in the xy-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for C2v E s(xz) s(xy) C2(x) a1 1 1 1 1 x b1 1 -1 1 -1 y, xy, Rz b2 1 1 -1 -1 z, xz, Ry a2 1 -1 -1 1 yz, Rx, I Basis set label:FE.ECP.DOLG..6S5P3D1F.. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE 0.0000000000 0.0000000000 2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H2 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG..2S3P.. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N1 1.6880922256 2.9237840495 4.7999040110 N2 -3.3761844512 0.0000000000 4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H2 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H2 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N1 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N1 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N1 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 12 N1 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 13 N2 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 14 N2 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H2 5.444795 5.444795 8.487148 0.000000 5 H2 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N1 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N1 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N1 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 12 N1 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 13 N2 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 14 N2 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 5.152149 0.000000 9 N1 7.960609 5.765740 0.000000 10 N1 5.765740 7.960609 5.847568 0.000000 11 N1 7.960609 5.765740 9.599808 11.240568 0.000000 12 N1 5.765740 7.960609 11.240568 9.599808 5.847568 0.000000 13 N2 5.765651 5.765651 5.847684 5.847684 11.240628 11.240628 14 N2 5.765651 5.765651 11.240628 11.240628 5.847684 5.847684 13 N2 14 N2 13 N2 0.000000 14 N2 9.599808 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H2 2.881262 2.881262 4.491206 0.000000 5 H2 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N1 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N1 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N1 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 12 N1 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 13 N2 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 14 N2 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 2.726400 0.000000 9 N1 4.212573 3.051098 0.000000 10 N1 3.051098 4.212573 3.094400 0.000000 11 N1 4.212573 3.051098 5.080000 5.948253 0.000000 12 N1 3.051098 4.212573 5.948253 5.080000 3.094400 0.000000 13 N2 3.051051 3.051051 3.094461 3.094461 5.948285 5.948285 14 N2 3.051051 3.051051 5.948285 5.948285 3.094461 3.094461 13 N2 14 N2 13 N2 0.000000 14 N2 5.080000 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG..6S5P3D1F.. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 23 0.544717800E+01 0.156285 0.000000 24 0.824547000E+00 0.904691 0.000000 25 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG..2S3P.. Type s No. Exponent Contraction Coefficients 29 0.471055180E+02 -0.014408 0.000000 30 0.591134600E+01 0.129568 0.000000 31 0.976483000E+00 -0.563118 0.000000 32 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 33 0.166922190E+02 0.044856 0.000000 0.000000 34 0.390070200E+01 0.222613 0.000000 0.000000 35 0.107825300E+01 0.500188 0.000000 0.000000 36 0.284189000E+00 0.000000 1.000000 0.000000 37 0.702000000E-01 0.000000 0.000000 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 47 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 48 0.137602130E+01 1.000000 0.000000 49 0.134635500E+00 0.000000 1.000000 Number of primitives 240 Number of basis functions 167 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a1 Basis function(s) of irrep: x Basis Label Type Center Phase 1 FE 1s 1 1 2 1 2 FE 1s 1 1 2 1 3 FE 1s 1 1 2 1 4 FE 1s 1 1 2 1 5 FE 1s 1 1 2 1 6 FE 1s 1 1 2 1 7 FE 2px 1 1 2 1 8 FE 2px 1 1 2 1 9 FE 2px 1 1 2 1 10 FE 2px 1 1 2 1 11 FE 2px 1 1 2 1 12 FE 2pz 1 1 2 -1 13 FE 2pz 1 1 2 -1 14 FE 2pz 1 1 2 -1 15 FE 2pz 1 1 2 -1 16 FE 2pz 1 1 2 -1 17 FE 3d0 1 1 2 1 18 FE 3d0 1 1 2 1 19 FE 3d0 1 1 2 1 20 FE 3d1+ 1 1 2 -1 21 FE 3d1+ 1 1 2 -1 22 FE 3d1+ 1 1 2 -1 23 FE 3d2+ 1 1 2 1 24 FE 3d2+ 1 1 2 1 25 FE 3d2+ 1 1 2 1 26 FE 4f0 1 1 2 -1 27 FE 4f1+ 1 1 2 1 28 FE 4f2+ 1 1 2 -1 29 FE 4f3+ 1 1 2 1 30 H1 1s 3 1 31 H1 1s 3 1 32 H2 1s 4 1 5 1 33 H2 1s 4 1 5 1 34 O1 1s 6 1 35 O1 1s 6 1 36 O1 2px 6 1 37 O1 2px 6 1 38 O1 2px 6 1 39 O23 1s 7 1 8 1 40 O23 1s 7 1 8 1 41 O23 2px 7 1 8 1 42 O23 2px 7 1 8 1 43 O23 2px 7 1 8 1 44 O23 2py 7 1 8 -1 45 O23 2py 7 1 8 -1 46 O23 2py 7 1 8 -1 47 N1 1s 9 1 10 1 11 1 12 1 48 N1 2px 9 1 10 1 11 1 12 1 49 N1 2px 9 1 10 1 11 1 12 1 50 N1 2py 9 1 10 -1 11 1 12 -1 51 N1 2py 9 1 10 -1 11 1 12 -1 52 N1 2pz 9 1 10 1 11 -1 12 -1 53 N1 2pz 9 1 10 1 11 -1 12 -1 54 N2 1s 13 1 14 1 55 N2 2px 13 1 14 1 56 N2 2px 13 1 14 1 57 N2 2pz 13 1 14 -1 58 N2 2pz 13 1 14 -1 Irreducible representation : b1 Basis function(s) of irrep: y, xy, Rz Basis Label Type Center Phase 59 FE 2py 1 1 2 1 60 FE 2py 1 1 2 1 61 FE 2py 1 1 2 1 62 FE 2py 1 1 2 1 63 FE 2py 1 1 2 1 64 FE 3d2- 1 1 2 1 65 FE 3d2- 1 1 2 1 66 FE 3d2- 1 1 2 1 67 FE 3d1- 1 1 2 -1 68 FE 3d1- 1 1 2 -1 69 FE 3d1- 1 1 2 -1 70 FE 4f3- 1 1 2 1 71 FE 4f2- 1 1 2 -1 72 FE 4f1- 1 1 2 1 73 H2 1s 4 1 5 -1 74 H2 1s 4 1 5 -1 75 O1 2py 6 1 76 O1 2py 6 1 77 O1 2py 6 1 78 O23 1s 7 1 8 -1 79 O23 1s 7 1 8 -1 80 O23 2px 7 1 8 -1 81 O23 2px 7 1 8 -1 82 O23 2px 7 1 8 -1 83 O23 2py 7 1 8 1 84 O23 2py 7 1 8 1 85 O23 2py 7 1 8 1 86 N1 1s 9 1 10 -1 11 1 12 -1 87 N1 2px 9 1 10 -1 11 1 12 -1 88 N1 2px 9 1 10 -1 11 1 12 -1 89 N1 2py 9 1 10 1 11 1 12 1 90 N1 2py 9 1 10 1 11 1 12 1 91 N1 2pz 9 1 10 -1 11 -1 12 1 92 N1 2pz 9 1 10 -1 11 -1 12 1 93 N2 2py 13 1 14 1 94 N2 2py 13 1 14 1 Irreducible representation : b2 Basis function(s) of irrep: z, xz, Ry Basis Label Type Center Phase 95 FE 1s 1 1 2 -1 96 FE 1s 1 1 2 -1 97 FE 1s 1 1 2 -1 98 FE 1s 1 1 2 -1 99 FE 1s 1 1 2 -1 100 FE 1s 1 1 2 -1 101 FE 2px 1 1 2 -1 102 FE 2px 1 1 2 -1 103 FE 2px 1 1 2 -1 104 FE 2px 1 1 2 -1 105 FE 2px 1 1 2 -1 106 FE 2pz 1 1 2 1 107 FE 2pz 1 1 2 1 108 FE 2pz 1 1 2 1 109 FE 2pz 1 1 2 1 110 FE 2pz 1 1 2 1 111 FE 3d0 1 1 2 -1 112 FE 3d0 1 1 2 -1 113 FE 3d0 1 1 2 -1 114 FE 3d1+ 1 1 2 1 115 FE 3d1+ 1 1 2 1 116 FE 3d1+ 1 1 2 1 117 FE 3d2+ 1 1 2 -1 118 FE 3d2+ 1 1 2 -1 119 FE 3d2+ 1 1 2 -1 120 FE 4f0 1 1 2 1 121 FE 4f1+ 1 1 2 -1 122 FE 4f2+ 1 1 2 1 123 FE 4f3+ 1 1 2 -1 124 O1 2pz 6 1 125 O1 2pz 6 1 126 O1 2pz 6 1 127 O23 2pz 7 1 8 1 128 O23 2pz 7 1 8 1 129 O23 2pz 7 1 8 1 130 N1 1s 9 1 10 1 11 -1 12 -1 131 N1 2px 9 1 10 1 11 -1 12 -1 132 N1 2px 9 1 10 1 11 -1 12 -1 133 N1 2py 9 1 10 -1 11 -1 12 1 134 N1 2py 9 1 10 -1 11 -1 12 1 135 N1 2pz 9 1 10 1 11 1 12 1 136 N1 2pz 9 1 10 1 11 1 12 1 137 N2 1s 13 1 14 -1 138 N2 2px 13 1 14 -1 139 N2 2px 13 1 14 -1 140 N2 2pz 13 1 14 1 141 N2 2pz 13 1 14 1 Irreducible representation : a2 Basis function(s) of irrep: yz, Rx, I Basis Label Type Center Phase 142 FE 2py 1 1 2 -1 143 FE 2py 1 1 2 -1 144 FE 2py 1 1 2 -1 145 FE 2py 1 1 2 -1 146 FE 2py 1 1 2 -1 147 FE 3d2- 1 1 2 -1 148 FE 3d2- 1 1 2 -1 149 FE 3d2- 1 1 2 -1 150 FE 3d1- 1 1 2 1 151 FE 3d1- 1 1 2 1 152 FE 3d1- 1 1 2 1 153 FE 4f3- 1 1 2 -1 154 FE 4f2- 1 1 2 1 155 FE 4f1- 1 1 2 -1 156 O23 2pz 7 1 8 -1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 N1 1s 9 1 10 -1 11 -1 12 1 160 N1 2px 9 1 10 -1 11 -1 12 1 161 N1 2px 9 1 10 -1 11 -1 12 1 162 N1 2py 9 1 10 1 11 -1 12 -1 163 N1 2py 9 1 10 1 11 -1 12 -1 164 N1 2pz 9 1 10 -1 11 1 12 -1 165 N1 2pz 9 1 10 -1 11 1 12 -1 166 N2 2py 13 1 14 -1 167 N2 2py 13 1 14 -1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 116736 Words(Real*8) in the first phase (= 19 bins). SEWARD will use a sorting area of 7431076 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 36769435 Number of nonzero integrals = 37777606 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 50.86 0.04 ONEEL_ 11 59.87 0.05 M1INT 159 0.10 0.00 DRV2EL 1 978.15 0.74 SORT2 1 228.70 0.17 - - - - - - - - - - - - - - - - - - - - - - - - Total 1321.25 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 630.44 30.00 444.94 42.00 1554.44 3 COMFILE 2842.51 56.00 2.95 52.00 2892.95 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 446736.84 4619.00 1182464.00 60103.00 1626371.38 50 TEMP01 111680.00 1745.00 111680.00 57225.00 222640.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 6480.00 1295333.91 117424.00 1853459.63 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 978.14 k2 1.96 Seward 1321.25 Communication 0.00 Elapsed times: 1 k4 1291.94 k2 2.11 Seward 3417.70 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 5565. AO_ShlQ 26846. AO_ShlQ_Proc 24849. AO_ShlQ_Skip 1997. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 14028 83465192 DAB_EGP REAL 48 14028 83479228 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Tue Feb 4 09:51:20 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 52+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/52+/molcas/52+.OneInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/52+/molcas/52+.ComFile Making symbolic link RELAX /work1/yannick/Fer/C2V/52+/molcas/52+.Relax Making symbolic link EXTRACT /work1/yannick/Fer/C2V/52+/molcas/52+.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fer/C2V/52+/molcas/52+.JobIph Making symbolic link VBWFN /work1/yannick/Fer/C2V/52+/molcas/52+.VbWfn Making symbolic link TRAINT /work1/yannick/Fer/C2V/52+/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fer/C2V/52+/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fer/C2V/52+/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fer/C2V/52+/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fer/C2V/52+/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fer/C2V/52+/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fer/C2V/52+/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fer/C2V/52+/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fer/C2V/52+/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fer/C2V/52+/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fer/C2V/52+/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/52+/molcas/52+.molcas_info Making symbolic link MOLDEN /work1/yannick/Fer/C2V/52+/molcas/52+.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fer/C2V/52+/molcas/52+.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fer/C2V/52+/molcas/52+.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fer/C2V/52+/molcas/52+.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fer/C2V/52+/molcas/52+.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fer/C2V/52+/molcas/52+.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fer/C2V/52+/molcas/52+.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fer/C2V/52+/molcas/52+.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fer/C2V/52+/molcas/52+.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fer/C2V/52+/molcas/52+.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fer/C2V/52+/molcas/52+.GV.off Making symbolic link GV1.off /work1/yannick/Fer/C2V/52+/molcas/52+.GV1.off Existing file returncode --- Start Module: rasscf at Tue Feb 4 09:51:20 CET 2003 Input File: yannick.temp_interpret.30247 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 09:51:21 grabit: MOLCASDISK is 1024 MBytes Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Tue Feb 4 09:45:50 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 2.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 1245 Number of determinants 1356 Number of root(s) required 3 Root chosen for geometry opt. 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 No convergence in the CI section: MAXJT will be increased to 54 1 52 5 0 -303.50211462 0.00E+00 2 41 3 -0.20E-01 0.44E-02 0.86 0.00 SX NO 3.27 No convergence in the CI section: MAXJT will be increased to 56 2 54 5 0 -303.50621579 -0.41E-02 8 29 3 0.34E-01 0.78E-02 0.83 0.99 QN YES 1.81 No convergence in the CI section: MAXJT will be increased to 58 3 56 5 0 -303.50703354 -0.82E-03 3 52 1 0.34E-01 -0.68E-02 0.83 1.00 QN YES 1.70 4 47 5 0 -303.50799690 -0.96E-03 2 41 3 0.24E-01 -0.72E-02 0.83 1.46 QN YES 1.75 5 9 5 0 -303.50892468 -0.93E-03 1 24 4 0.81E-02 0.40E-02 0.83 1.19 QN YES 1.26 6 5 5 0 -303.50903476 -0.11E-03 3 52 1 -0.53E-02 -0.32E-02 0.83 1.45 QN YES 1.14 7 10 4 0 -303.50906905 -0.34E-04 3 52 1 -0.18E-02 -0.11E-02 0.83 1.23 QN YES 1.23 8 10 4 0 -303.50907437 -0.53E-05 1 24 4 0.38E-03 -0.29E-03 0.83 1.22 QN YES 1.38 9 17 4 0 -303.50907518 -0.81E-06 2 41 3 0.15E-03 -0.44E-04 0.83 1.14 QN YES 1.33 10 14 4 0 -303.50907529 -0.11E-06 3 52 1 0.62E-04 -0.21E-04 0.83 1.17 QN YES 1.34 11 13 3 0 -303.50907531 -0.21E-07 1 24 4 -0.24E-04 0.91E-05 0.83 1.20 QN YES 1.28 12 14 3 0 -303.50907531 -0.41E-08 2 41 3 -0.13E-04 -0.41E-05 0.83 1.24 QN YES 1.30 13 10 3 0 -303.50907532 -0.84E-09 3 52 1 -0.40E-05 -0.21E-05 0.83 1.23 QN YES 1.32 Convergence after 13 iterations 14 9 3 0 -303.50907532 -0.17E-09 1 24 4 0.20E-05 -0.21E-05 0.83 1.23 QN YES 1.31 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.524541 conf/sym 111 22 333 44 Coeff Weight 108 22u uu du0 uu -0.08257 0.00682 110 22u uu 020 uu 0.18452 0.03405 131 2u2 uu 200 uu -0.09010 0.00812 133 2u2 uu ud0 uu 0.14825 0.02198 159 u22 uu d0u uu 0.06684 0.00447 160 u22 uu 0du uu -0.12114 0.01467 173 uuu 22 2uu 00 0.07700 0.00593 174 uuu 22 u2u 00 -0.14479 0.02097 197 2uu 2u 2u0 u0 0.09803 0.00961 198 2uu 2u u20 u0 -0.18698 0.03496 226 u2u 2u duu u0 0.07145 0.00510 228 u2u 2u 02u u0 -0.15055 0.02267 251 uu2 2u 20u u0 0.07488 0.00561 253 uu2 2u udu u0 -0.12496 0.01561 285 2uu u2 2u0 0u -0.09264 0.00858 286 2uu u2 u20 0u 0.17731 0.03144 314 u2u u2 duu 0u -0.06863 0.00471 316 u2u u2 02u 0u 0.14293 0.02043 339 uu2 u2 20u 0u -0.07083 0.00502 341 uu2 u2 udu 0u 0.11966 0.01432 542 uuu 20 2uu 20 -0.08259 0.00682 543 uuu 20 u2u 20 0.15485 0.02398 569 2u0 uu 220 uu 0.10458 0.01094 595 u20 uu d2u uu 0.07676 0.00589 617 20u uu 220 uu 0.18152 0.03295 643 udu uu d2u uu 0.09379 0.00880 644 udu uu 2ud uu -0.05791 0.00335 645 udu uu u2d uu 0.11826 0.01399 671 02u uu du2 uu -0.05934 0.00352 673 02u uu 022 uu 0.12940 0.01674 690 uud uu 2du uu 0.05835 0.00341 691 uud uu d2u uu 0.05312 0.00282 693 uud uu u2d uu -0.05841 0.00341 714 u02 uu 2du uu 0.11906 0.01417 742 0u2 uu 202 uu -0.06532 0.00427 744 0u2 uu ud2 uu 0.10292 0.01059 773 uuu du 2uu ud 0.07084 0.00502 774 uuu du u2u ud -0.13360 0.01785 794 uuu ud 2uu du 0.07044 0.00496 795 uuu ud u2u du -0.13265 0.01760 824 uuu 02 2uu 02 -0.07436 0.00553 825 uuu 02 u2u 02 0.14038 0.01971 836 2uu u0 2u0 2u -0.09981 0.00996 837 2uu u0 u20 2u 0.19037 0.03624 865 u2u u0 duu 2u -0.07345 0.00539 867 u2u u0 02u 2u 0.15282 0.02335 890 uu2 u0 20u 2u -0.07598 0.00577 892 uu2 u0 udu 2u 0.12795 0.01637 924 2uu 0u 2u0 u2 0.09457 0.00894 925 2uu 0u u20 u2 -0.18110 0.03280 953 u2u 0u duu u2 0.06907 0.00477 955 u2u 0u 02u u2 -0.14595 0.02130 978 uu2 0u 20u u2 0.07231 0.00523 980 uu2 0u udu u2 -0.12112 0.01467 986 uu0 2u 22u u0 0.08635 0.00746 1012 u0u 2u 22u u0 0.14805 0.02192 1039 0uu 2u 2u2 u0 -0.07071 0.00500 1040 0uu 2u u22 u0 0.13106 0.01718 1067 uu0 u2 22u 0u -0.08167 0.00667 1093 u0u u2 22u 0u -0.14055 0.01975 1120 0uu u2 2u2 0u 0.06716 0.00451 1121 0uu u2 u22 0u -0.12486 0.01559 1195 uuu 00 2uu 22 0.07976 0.00636 1196 uuu 00 u2u 22 -0.15008 0.02252 1202 0u0 uu 222 uu 0.07499 0.00562 1206 00u uu 222 uu 0.12731 0.01621 1210 uu0 u0 22u 2u -0.08761 0.00767 1216 u0u u0 22u 2u -0.15028 0.02258 1223 0uu u0 2u2 2u 0.07170 0.00514 1224 0uu u0 u22 2u -0.13291 0.01766 1231 uu0 0u 22u u2 0.08337 0.00695 1237 u0u 0u 22u u2 0.14352 0.02060 1244 0uu 0u 2u2 u2 -0.06832 0.00467 1245 0uu 0u u22 u2 0.12715 0.01617 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.517646 conf/sym 111 22 333 44 Coeff Weight 114 22u uu 0ud uu 0.20296 0.04119 137 2u2 uu u0d uu 0.18769 0.03523 163 u22 uu 002 uu -0.14513 0.02106 175 uuu 22 uu2 00 -0.15007 0.02252 203 2uu 2u uud u0 -0.20885 0.04362 231 u2u 2u 0u2 u0 -0.15859 0.02515 256 uu2 2u u02 u0 -0.14701 0.02161 291 2uu u2 uud 0u 0.19671 0.03869 319 u2u u2 0u2 0u 0.14812 0.02194 344 uu2 u2 u02 0u 0.13723 0.01883 544 uuu 20 uu2 20 0.16211 0.02628 573 2u0 uu u2d uu 0.20953 0.04390 579 2u0 uu u2u du 0.05103 0.00260 601 u20 uu 022 uu 0.16361 0.02677 620 20u uu 2ud uu 0.20164 0.04066 647 udu uu du2 uu 0.09446 0.00892 695 uud uu du2 uu 0.05409 0.00293 696 uud uu ud2 uu 0.12044 0.01451 718 u02 uu 202 uu 0.14417 0.02078 775 uuu du uu2 ud -0.13946 0.01945 796 uuu ud uu2 du -0.13469 0.01814 826 uuu 02 uu2 02 0.14563 0.02121 842 2uu u0 uud 2u 0.21126 0.04463 870 u2u u0 0u2 2u 0.15998 0.02559 895 uu2 u0 u02 2u 0.14831 0.02200 930 2uu 0u uud u2 -0.20301 0.04121 958 u2u 0u 0u2 u2 -0.15386 0.02367 983 uu2 0u u02 u2 -0.14265 0.02035 988 uu0 2u u22 u0 0.16579 0.02749 1013 u0u 2u 2u2 u0 0.15753 0.02482 1069 uu0 u2 u22 0u -0.15484 0.02397 1094 u0u u2 2u2 0u -0.14713 0.02165 1154 uuu uu dd2 uu 0.05250 0.00276 1197 uuu 00 uu2 22 -0.15727 0.02473 1198 u00 uu 222 uu -0.16256 0.02643 1212 uu0 u0 u22 2u -0.16720 0.02796 1217 u0u u0 2u2 2u -0.15894 0.02526 1233 uu0 0u u22 u2 0.16082 0.02586 1238 u0u 0u 2u2 u2 0.15285 0.02336 printout of CI-coefficients larger than 0.05 for root 3 energy= -303.485039 conf/sym 111 22 333 44 Coeff Weight 108 22u uu du0 uu -0.15230 0.02320 110 22u uu 020 uu -0.10097 0.01019 131 2u2 uu 200 uu -0.16928 0.02866 133 2u2 uu ud0 uu -0.08075 0.00652 159 u22 uu d0u uu 0.12501 0.01563 160 u22 uu 0du uu 0.06456 0.00417 173 uuu 22 2uu 00 0.14137 0.01999 174 uuu 22 u2u 00 0.07742 0.00599 197 2uu 2u 2u0 u0 0.18132 0.03288 198 2uu 2u u20 u0 0.10223 0.01045 226 u2u 2u duu u0 0.13089 0.01713 228 u2u 2u 02u u0 0.07982 0.00637 251 uu2 2u 20u u0 0.13964 0.01950 253 uu2 2u udu u0 0.06612 0.00437 285 2uu u2 2u0 0u -0.17149 0.02941 286 2uu u2 u20 0u -0.09787 0.00958 314 u2u u2 duu 0u -0.12567 0.01579 316 u2u u2 02u 0u -0.07643 0.00584 339 uu2 u2 20u 0u -0.13217 0.01747 341 uu2 u2 udu 0u -0.06401 0.00410 542 uuu 20 2uu 20 -0.15194 0.02309 543 uuu 20 u2u 20 -0.08283 0.00686 569 2u0 uu 220 uu 0.18760 0.03520 595 u20 uu d2u uu 0.13737 0.01887 617 20u uu 220 uu -0.10364 0.01074 643 udu uu d2u uu -0.05235 0.00274 644 udu uu 2ud uu -0.10686 0.01142 645 udu uu u2d uu -0.06471 0.00419 671 02u uu du2 uu -0.10761 0.01158 673 02u uu 022 uu -0.06867 0.00472 690 uud uu 2du uu 0.10402 0.01082 692 uud uu 2ud uu 0.06888 0.00474 714 u02 uu 2du uu -0.06669 0.00445 742 0u2 uu 202 uu -0.12095 0.01463 744 0u2 uu ud2 uu -0.05410 0.00293 773 uuu du 2uu ud 0.13054 0.01704 774 uuu du u2u ud 0.07131 0.00509 794 uuu ud 2uu du 0.12969 0.01682 795 uuu ud u2u du 0.07175 0.00515 824 uuu 02 2uu 02 -0.13717 0.01882 825 uuu 02 u2u 02 -0.07560 0.00572 836 2uu u0 2u0 2u -0.18496 0.03421 837 2uu u0 u20 2u -0.10504 0.01103 865 u2u u0 duu 2u -0.13474 0.01815 867 u2u u0 02u 2u -0.08178 0.00669 890 uu2 u0 20u 2u -0.14199 0.02016 892 uu2 u0 udu 2u -0.06846 0.00469 924 2uu 0u 2u0 u2 0.17572 0.03088 925 2uu 0u u20 u2 0.09970 0.00994 953 u2u 0u duu u2 0.12705 0.01614 955 u2u 0u 02u u2 0.07791 0.00607 978 uu2 0u 20u u2 0.13552 0.01836 980 uu2 0u udu u2 0.06457 0.00417 986 uu0 2u 22u u0 0.15407 0.02374 1012 u0u 2u 22u u0 -0.08230 0.00677 1039 0uu 2u 2u2 u0 -0.12871 0.01657 1040 0uu 2u u22 u0 -0.06958 0.00484 1067 uu0 u2 22u 0u -0.14574 0.02124 1093 u0u u2 22u 0u 0.07884 0.00622 1120 0uu u2 2u2 0u 0.12228 0.01495 1121 0uu u2 u22 0u 0.06690 0.00448 1195 uuu 00 2uu 22 0.14737 0.02172 1196 uuu 00 u2u 22 0.08084 0.00654 1202 0u0 uu 222 uu 0.13256 0.01757 1206 00u uu 222 uu -0.07087 0.00502 1210 uu0 u0 22u 2u -0.15663 0.02453 1216 u0u u0 22u 2u 0.08430 0.00711 1223 0uu u0 2u2 2u 0.13088 0.01713 1224 0uu u0 u22 2u 0.07127 0.00508 1231 uu0 0u 22u u2 0.14941 0.02232 1237 u0u 0u 22u u2 -0.08037 0.00646 1244 0uu 0u 2u2 u2 -0.12497 0.01562 1245 0uu 0u u22 u2 -0.06801 0.00463 Natural orbitals and occupation numbers for root 1 sym 1: 1.146331 0.990555 1.179531 sym 2: 1.012602 0.973265 sym 3: 1.007378 1.821552 0.854615 sym 4: 1.026948 0.987223 Natural orbitals and occupation numbers for root 2 sym 1: 1.348795 1.002476 0.956884 sym 2: 1.011213 0.972145 sym 3: 0.997484 1.043187 1.651135 sym 4: 1.027938 0.988743 Natural orbitals and occupation numbers for root 3 sym 1: 1.148042 1.194838 0.967365 sym 2: 1.011335 0.972329 sym 3: 1.801458 1.031641 0.856580 sym 4: 1.027779 0.988634 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 2.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 1245 Number of determinants 1356 Number of root(s) required 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 Root passed to geometry opt. 3 Final optimization conditions: ------------------------------ Average CI energy -303.50907532 RASSCF energy for state 3 -303.48503875 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.161E-04 Max non-diagonal density matrix element -0.211E-05 Maximum BLB matrix element 0.200E-05 (orbital pair 1, 24 in symmetry 4) Norm of electronic gradient 0.136E+00 Final state energy(ies): ------------------------ root number 1 E = -303.52454116 a.u. root number 2 E = -303.51764604 a.u. root number 3 E = -303.48503875 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6807 -3.1187 -3.1102 -1.5536 -1.5354 -0.9704 -0.9118 -0.8245 -0.7989 -0.7500 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE 1s 0.6128 -0.0010 0.0000 -0.0395 -0.0019 -0.0813 0.0013 -0.0534 0.0009 -0.0001 2 FE 1s 1.0863 -0.0027 -0.0001 -0.0822 -0.0040 -0.1748 0.0028 -0.0965 0.0016 -0.0002 3 FE 1s 0.7216 0.0009 0.0002 -0.0666 -0.0034 -0.1425 0.0027 -0.1657 0.0025 -0.0004 4 FE 1s 0.0237 0.0019 0.0000 0.1726 0.0082 0.2421 -0.0037 0.0378 -0.0008 -0.0016 5 FE 1s -0.0081 -0.0024 -0.0002 -0.0135 -0.0003 -0.0565 0.0004 0.0259 -0.0003 0.0009 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 -0.0002 0.0118 -0.0002 0.0472 -0.0007 0.0002 7 FE 2px 0.0000 0.0005 0.1579 0.0005 -0.0091 0.0002 0.0126 -0.0002 -0.0118 0.0049 8 FE 2px -0.0001 0.0035 1.0471 0.0032 -0.0634 0.0012 0.0901 -0.0014 -0.0841 0.0353 9 FE 2px 0.0000 0.0019 0.5512 0.0009 -0.0198 0.0004 0.0301 -0.0011 -0.0653 0.0509 10 FE 2px 0.0000 -0.0003 0.0050 -0.0021 0.0468 -0.0004 -0.0709 0.0015 0.1083 -0.0627 11 FE 2px 0.0001 0.0000 0.0003 0.0002 -0.0027 0.0001 -0.0006 0.0045 0.2175 -0.2161 12 FE 2pz -0.0001 -0.1572 0.0005 0.0100 0.0005 0.0153 -0.0002 -0.0167 0.0002 -0.0001 13 FE 2pz -0.0005 -1.0422 0.0036 0.0695 0.0034 0.1087 -0.0015 -0.1196 0.0017 -0.0008 14 FE 2pz 0.0006 -0.5541 0.0018 0.0275 0.0014 0.0311 -0.0004 -0.1049 0.0018 -0.0005 15 FE 2pz -0.0008 -0.0050 0.0003 -0.0650 -0.0035 -0.0434 0.0010 0.2928 -0.0048 0.0015 16 FE 2pz 0.0009 0.0024 0.0000 0.0106 0.0004 0.0431 -0.0008 0.1804 -0.0032 0.0003 17 FE 3d0 0.0019 0.0007 0.0000 0.0045 0.0006 0.0519 -0.0020 -0.0090 -0.0021 -0.0010 18 FE 3d0 0.0017 0.0040 0.0000 0.0061 0.0005 0.0360 -0.0011 0.0124 -0.0013 -0.0004 19 FE 3d0 0.0002 -0.0081 -0.0003 0.0112 0.0006 0.0015 -0.0006 0.0263 -0.0004 0.0000 20 FE 3d1+ 0.0000 0.0001 0.0023 0.0018 -0.0366 0.0017 0.1505 0.0016 0.0548 -0.0994 21 FE 3d1+ 0.0000 0.0001 0.0011 0.0015 -0.0318 0.0006 0.0746 0.0018 0.0651 -0.0972 22 FE 3d1+ 0.0000 0.0001 0.0015 -0.0003 0.0010 -0.0001 0.0304 0.0029 0.1404 -0.1458 23 FE 3d2+ 0.0000 0.0000 -0.0007 -0.0010 0.0229 -0.0001 -0.0538 -0.0019 -0.1136 -0.0474 24 FE 3d2+ 0.0007 -0.0001 -0.0005 -0.0012 0.0180 -0.0010 -0.0224 -0.0023 -0.0921 -0.0150 25 FE 3d2+ -0.0003 0.0000 0.0014 -0.0003 0.0075 -0.0008 -0.0477 -0.0039 -0.1688 0.1473 26 FE 4f0 -0.0003 -0.0009 0.0000 0.0011 0.0000 0.0000 0.0001 -0.0009 0.0010 -0.0008 27 FE 4f1+ 0.0000 0.0000 0.0010 -0.0001 0.0011 -0.0001 -0.0035 -0.0006 0.0003 -0.0001 28 FE 4f2+ 0.0000 -0.0003 -0.0004 0.0001 -0.0017 0.0001 0.0023 0.0009 0.0012 0.0039 29 FE 4f3+ -0.0001 0.0003 0.0004 0.0013 0.0001 0.0007 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0005 -0.0001 0.0611 0.1024 -0.1243 0.1911 0.0251 0.0069 0.0446 31 H1 1s -0.0005 0.0009 -0.0005 -0.0004 0.0123 -0.0474 0.0814 0.0506 0.0885 -0.0517 32 H2 1s 0.0004 0.0009 0.0001 0.1370 -0.0927 -0.2571 -0.1859 0.0493 -0.0079 -0.0439 33 H2 1s -0.0011 0.0016 0.0005 0.0010 -0.0121 -0.0980 -0.0793 0.0954 -0.0905 0.0529 34 O1 1s -0.0005 -0.0030 -0.0038 -0.2328 -0.3727 -0.0055 0.0536 0.0268 0.0261 0.0111 35 O1 1s -0.0001 0.0043 0.0062 0.2672 0.4381 0.0166 -0.0942 -0.0295 0.0128 -0.1043 36 O1 2px -0.0005 -0.0033 -0.0038 0.0118 0.0319 -0.2588 0.3983 0.0615 0.0251 0.0805 37 O1 2px -0.0002 -0.0041 -0.0024 0.0050 0.0047 -0.2084 0.3312 0.0254 -0.0114 0.0954 38 O1 2px 0.0017 -0.0005 -0.0002 0.0221 0.0139 -0.0143 0.0596 -0.0286 -0.1056 0.1051 39 O23 1s -0.0012 -0.0063 0.0040 -0.5191 0.3356 -0.0137 -0.0537 0.0521 -0.0270 -0.0103 40 O23 1s 0.0000 0.0080 -0.0058 0.5976 -0.3957 0.0387 0.0948 -0.0615 -0.0122 0.1035 41 O23 2px 0.0007 0.0032 -0.0007 -0.0142 0.0205 0.2676 0.0909 -0.0561 0.4425 0.5885 42 O23 2px 0.0004 0.0039 0.0017 -0.0052 0.0035 0.2156 0.0819 -0.0226 0.3323 0.5221 43 O23 2px -0.0018 0.0006 0.0002 -0.0233 0.0066 0.0146 0.0080 0.0219 -0.1932 0.3318 44 O23 2py 0.0010 0.0056 -0.0040 -0.0245 0.0229 0.4644 0.3955 -0.1071 -0.2239 -0.2489 45 O23 2py 0.0004 0.0068 -0.0034 -0.0094 0.0025 0.3740 0.3254 -0.0461 -0.2044 -0.1923 46 O23 2py -0.0028 0.0008 -0.0004 -0.0400 0.0087 0.0266 0.0628 0.0466 -0.0113 -0.0691 47 N1 1s 0.0020 -0.0023 0.0016 0.0041 -0.0007 0.0256 0.0076 0.1539 0.0820 -0.0728 48 N1 2px 0.0001 0.0017 -0.0009 -0.0061 0.0012 -0.0580 -0.0184 -0.3685 -0.2028 0.1736 49 N1 2px -0.0009 0.0010 -0.0033 -0.0030 -0.0143 -0.0415 -0.0079 -0.3068 -0.3307 0.2962 50 N1 2py 0.0001 0.0030 -0.0019 -0.0105 0.0000 -0.1004 -0.0315 -0.6380 -0.3619 0.3210 51 N1 2py -0.0016 0.0018 -0.0013 -0.0067 0.0038 -0.0725 -0.0385 -0.5270 -0.3822 0.3220 52 N1 2pz 0.0002 0.0022 -0.0015 -0.0094 0.0000 -0.0825 -0.0244 -0.5103 -0.3025 0.2568 53 N1 2pz -0.0020 0.0065 -0.0017 -0.0057 -0.0008 -0.0806 -0.0281 -0.6318 -0.3174 0.2964 54 N2 1s 0.0010 -0.0012 -0.0016 0.0020 0.0010 0.0126 -0.0086 0.0744 -0.0857 0.0737 55 N2 2px -0.0002 -0.0017 -0.0020 0.0059 0.0015 0.0572 -0.0409 0.3556 -0.4326 0.3690 56 N2 2px 0.0007 -0.0010 -0.0027 0.0039 -0.0032 0.0411 -0.0407 0.2902 -0.5115 0.4312 57 N2 2pz 0.0002 0.0011 0.0015 -0.0046 -0.0007 -0.0407 0.0275 -0.2458 0.3146 -0.2597 58 N2 2pz -0.0009 0.0033 0.0018 -0.0030 0.0003 -0.0399 0.0316 -0.3060 0.3327 -0.3000 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1870 -0.1547 -0.1423 -0.0893 -0.0705 -0.0408 -0.0111 Occ. No. 1.2146 1.0689 1.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0015 0.0003 0.0000 -0.0352 0.0000 0.0160 -0.0538 0.0006 -0.0001 0.0030 2 FE 1s -0.0027 0.0009 0.0000 -0.0830 0.0000 0.0270 -0.1226 0.0013 -0.0003 0.0078 3 FE 1s -0.0039 -0.0001 0.0001 -0.0581 -0.0002 0.0658 -0.1111 0.0015 0.0002 0.0016 4 FE 1s 0.0557 -0.0024 0.0010 0.5362 0.0053 -0.1212 1.0459 -0.0094 -0.0083 -1.1646 5 FE 1s -0.0108 0.0008 -0.0004 0.0499 -0.0001 0.7975 2.6078 -0.0160 0.0124 -0.2972 6 FE 1s -0.0028 0.0000 0.0000 0.9428 -0.0030 -0.4337 -1.7751 0.0097 -0.0030 0.3774 7 FE 2px 0.0000 -0.0008 0.0028 0.0000 0.0055 0.0000 0.0000 0.0048 0.0018 0.0002 8 FE 2px 0.0000 -0.0057 0.0202 0.0001 0.0401 0.0000 0.0002 0.0347 0.0130 0.0015 9 FE 2px 0.0001 0.0111 -0.0066 0.0000 -0.0187 -0.0001 0.0002 0.0270 0.0146 0.0007 10 FE 2px -0.0002 -0.0198 -0.0077 -0.0005 0.5460 0.0035 -0.0078 -1.0359 0.1322 -0.0134 11 FE 2px -0.0005 -0.0557 0.0548 0.0002 -1.8996 -0.0063 0.0138 1.4299 -0.7439 0.0389 12 FE 2pz 0.0013 0.0000 0.0000 0.0003 0.0000 -0.0053 0.0033 0.0000 0.0000 -0.0098 13 FE 2pz 0.0093 0.0002 0.0000 0.0023 0.0002 -0.0387 0.0238 -0.0003 -0.0001 -0.0714 14 FE 2pz 0.0034 0.0000 -0.0001 0.0466 -0.0001 0.0205 0.0713 -0.0006 0.0002 -0.0276 15 FE 2pz -0.0258 0.0001 -0.0003 -0.4297 -0.0004 -0.4582 -0.7109 0.0044 0.0002 1.0789 16 FE 2pz 0.0144 -0.0003 0.0000 0.4300 -0.0035 2.3268 0.5370 0.0050 0.0073 -3.0528 17 FE 3d0 1.2086 -0.0188 -0.0008 -0.0207 0.0000 -0.0288 -0.0296 0.0004 0.0010 -0.1135 18 FE 3d0 0.3846 -0.0044 0.0001 -0.0174 0.0000 -0.0054 -0.0306 0.0002 0.0004 -0.1314 19 FE 3d0 0.0264 0.0003 0.0003 0.0949 -0.0005 -0.3670 0.3585 -0.0061 -0.0060 1.4519 20 FE 3d1+ 0.0049 0.3535 -1.2080 0.0000 0.0093 0.0000 -0.0002 -0.0415 0.0879 0.0010 21 FE 3d1+ 0.0012 0.0903 -0.3346 0.0000 -0.0331 -0.0001 0.0003 0.0461 0.0266 0.0008 22 FE 3d1+ -0.0009 -0.0642 0.0774 0.0002 0.2569 0.0004 0.0001 0.1909 -0.1090 -0.0109 23 FE 3d2+ -0.0179 -1.2117 -0.3309 0.0004 0.0238 0.0000 0.0008 0.0585 0.0449 0.0013 24 FE 3d2+ -0.0061 -0.3397 -0.0996 -0.0003 0.0165 0.0005 -0.0007 -0.0366 0.0503 0.0016 25 FE 3d2+ 0.0010 0.0954 -0.0811 0.0002 -0.0860 -0.0022 0.0046 0.9334 -0.4089 -0.0141 26 FE 4f0 -0.0021 -0.0001 0.0002 -0.0008 0.0001 0.0007 -0.0014 0.0006 0.0005 0.0040 27 FE 4f1+ 0.0000 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ -0.0001 -0.0011 0.0002 0.0001 0.0000 -0.0003 0.0000 -0.0011 -0.0027 -0.0007 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0199 -0.0225 0.0306 0.0150 -0.0040 -0.0219 0.0418 -0.0384 0.0455 -0.0023 31 H1 1s 0.0054 -0.0430 0.0447 -0.0611 -0.0758 0.0295 -0.1753 0.3704 -0.2443 -0.1132 32 H2 1s 0.0400 0.0216 -0.0305 0.0304 0.0045 -0.0442 0.0847 0.0372 -0.0466 -0.0057 33 H2 1s 0.0120 0.0430 -0.0448 -0.1233 0.0754 0.0608 -0.3567 -0.3646 0.2408 -0.2345 34 O1 1s 0.0060 -0.0471 0.0421 0.0399 -0.0382 -0.0394 0.0596 -0.0503 0.0334 -0.0289 35 O1 1s -0.0265 0.0788 -0.0593 -0.1270 0.2053 0.1244 -0.2251 0.0438 -0.0295 0.0510 36 O1 2px 0.0288 -0.0568 0.0646 -0.0257 0.0617 0.0222 -0.0290 0.1066 -0.1031 -0.0232 37 O1 2px 0.0382 -0.0638 0.0705 0.0040 0.1207 0.0508 0.0118 0.0702 -0.1451 -0.0035 38 O1 2px 0.0157 0.0027 -0.0012 0.2483 0.4324 -0.0957 0.7139 -1.8734 1.3518 -0.0618 39 O23 1s 0.0134 0.0468 -0.0422 0.0803 0.0387 -0.0790 0.1203 0.0484 -0.0332 -0.0557 40 O23 1s -0.0557 -0.0776 0.0589 -0.2551 -0.2062 0.2480 -0.4512 -0.0370 0.0292 0.0977 41 O23 2px -0.0295 -0.1123 -0.0700 0.0259 0.1075 -0.0218 0.0291 -0.0550 -0.1236 0.0242 42 O23 2px -0.0392 -0.1082 -0.0705 -0.0038 0.0729 -0.0502 -0.0120 -0.0933 -0.1827 0.0043 43 O23 2px -0.0152 0.0595 -0.0802 -0.2514 0.7470 0.1023 -0.7331 -0.3693 0.9278 0.0136 44 O23 2py -0.0504 0.0012 0.1147 0.0456 0.0097 -0.0395 0.0532 0.1540 -0.0499 0.0367 45 O23 2py -0.0670 -0.0087 0.1214 -0.0056 0.0984 -0.0885 -0.0178 0.1355 -0.0661 -0.0012 46 O23 2py -0.0277 -0.0303 0.0443 -0.4369 0.0614 0.1790 -1.2734 -1.9278 1.0373 0.0995 47 N1 1s -0.0006 -0.0135 0.0159 -0.0608 0.0213 -0.0319 -0.0720 0.0043 0.0117 -0.0253 48 N1 2px -0.0018 0.0347 -0.0519 0.0396 -0.1094 -0.0395 0.0827 -0.1931 -0.2653 -0.0606 49 N1 2px 0.0097 0.0872 -0.0831 -0.0052 -0.0160 -0.2082 0.1330 -0.9514 -0.6339 -0.0280 50 N1 2py -0.0026 0.0783 -0.0728 0.0694 0.0425 -0.0682 0.1455 0.0920 0.2493 -0.0876 51 N1 2py 0.0164 0.1126 -0.1174 -0.0066 0.1778 -0.3615 0.2418 0.4730 0.6207 0.0003 52 N1 2pz 0.0147 0.0586 -0.0663 0.0855 0.0114 0.1625 0.1505 -0.0979 -0.1216 0.4021 53 N1 2pz -0.0129 0.0958 -0.0965 0.0516 0.0867 0.1563 0.1577 -0.3006 -0.3425 1.0252 54 N2 1s -0.0002 0.0135 -0.0159 -0.0304 -0.0211 -0.0160 -0.0360 -0.0035 -0.0126 -0.0133 55 N2 2px 0.0025 0.0850 -0.0892 -0.0401 -0.0184 0.0389 -0.0840 -0.0150 0.0801 0.0465 56 N2 2px -0.0074 0.1415 -0.1437 0.0042 0.1452 0.2081 -0.1394 -0.0620 0.2157 -0.0181 57 N2 2pz 0.0068 -0.0587 0.0664 0.0429 -0.0115 0.0807 0.0762 0.0959 0.1196 0.1983 58 N2 2pz -0.0080 -0.0956 0.0966 0.0257 -0.0860 0.0760 0.0813 0.2978 0.3383 0.5044 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0087 0.0047 0.0533 0.0574 0.1269 0.1476 0.1836 0.2114 0.2188 0.2880 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0003 -0.0072 0.0016 0.1766 0.0001 -0.0110 0.0189 -0.0002 -0.0005 0.0006 2 FE 1s 0.0005 0.0167 0.0032 0.3485 0.0003 -0.0721 0.0290 -0.0008 -0.0010 0.0010 3 FE 1s 0.0013 -0.1452 0.0056 0.6154 0.0001 0.1954 0.0991 0.0013 -0.0014 0.0026 4 FE 1s -0.0427 3.4354 -0.0313 -4.2772 -0.0115 -6.1804 1.3885 0.0031 -0.0090 -0.0249 5 FE 1s 0.0069 -2.0851 0.0291 3.3283 0.0056 1.9976 -0.9195 -0.0068 0.0080 0.0031 6 FE 1s 0.0059 0.1085 -0.0065 -0.6109 -0.0008 0.2841 0.2521 0.0036 -0.0010 0.0015 7 FE 2px -0.0097 0.0000 -0.0032 0.0001 -0.0275 0.0000 -0.0002 0.0079 0.0010 0.0172 8 FE 2px -0.0711 0.0000 -0.0238 0.0004 -0.2019 0.0002 -0.0013 0.0577 0.0067 0.1272 9 FE 2px -0.0252 0.0001 0.0105 0.0000 -0.1553 -0.0003 -0.0009 0.0523 0.0544 0.0834 10 FE 2px 0.5706 -0.0001 0.0388 -0.0035 2.4462 0.0027 0.0138 -0.7938 -1.1531 0.1037 11 FE 2px -2.0954 -0.0045 -1.4571 0.0186 0.0294 0.0004 0.0014 0.0330 0.8372 -1.5143 12 FE 2pz -0.0002 0.0147 0.0001 0.0051 0.0000 0.0294 0.0022 0.0001 0.0002 0.0000 13 FE 2pz -0.0017 0.1075 0.0009 0.0373 0.0003 0.2161 0.0161 0.0008 0.0014 -0.0001 14 FE 2pz -0.0003 0.0037 0.0005 0.0417 0.0004 0.1495 -0.0305 -0.0003 0.0012 -0.0005 15 FE 2pz 0.0229 -1.1251 -0.0159 -1.0008 0.0004 -0.5136 -0.8292 -0.0077 -0.0089 0.0089 16 FE 2pz -0.0635 1.3585 0.0133 0.4382 -0.0011 -0.5908 -0.0077 -0.0016 -0.0004 -0.0031 17 FE 3d0 -0.0023 -0.1012 0.0007 0.0514 -0.0006 -0.1018 0.1436 0.0012 -0.0010 0.0002 18 FE 3d0 -0.0030 0.0076 -0.0001 -0.0882 -0.0012 -0.1162 0.2270 0.0037 -0.0017 -0.0006 19 FE 3d0 0.0373 -0.2142 0.0032 1.1206 0.0164 1.2691 -4.3631 -0.0514 0.0230 -0.0009 20 FE 3d1+ -0.0374 0.0004 -0.0160 -0.0002 -0.0684 0.0003 0.0007 -0.0655 0.0832 -0.0818 21 FE 3d1+ -0.0331 -0.0001 -0.0257 0.0002 0.0978 -0.0002 0.0020 -0.1315 0.0509 -0.0657 22 FE 3d1+ 0.6498 -0.0001 0.9376 -0.0092 0.1071 -0.0088 -0.0220 2.0673 0.3682 1.3956 23 FE 3d2+ -0.0451 0.0003 -0.0360 -0.0009 0.0378 0.0005 0.0017 -0.1552 0.0281 0.0740 24 FE 3d2+ -0.0530 0.0004 -0.0661 0.0033 -0.0650 0.0012 0.0010 -0.1523 -0.0634 0.0477 25 FE 3d2+ 0.9039 0.0019 0.9806 -0.0079 0.1974 -0.0060 -0.0378 3.2200 -0.3584 -2.0458 26 FE 4f0 -0.0005 -0.0017 0.0003 0.0036 0.0008 -0.0015 -0.0010 0.0000 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0004 0.0033 -0.0008 -0.0014 0.0000 0.0003 0.0008 0.0056 0.0021 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0004 -0.0025 -0.0039 -0.0055 29 FE 4f3+ 0.0006 0.0020 -0.0001 0.0008 -0.0005 -0.0061 0.0020 -0.0008 0.0002 0.0004 30 H1 1s -0.0089 0.0724 0.0393 -0.0619 0.0146 0.0778 -0.0384 -0.0158 0.1761 -0.0218 31 H1 1s -0.1756 0.2130 0.0661 -0.4572 0.2303 0.8429 -0.1692 0.0886 2.3536 -0.7239 32 H2 1s 0.0082 0.1451 -0.0408 -0.1227 -0.0138 0.1572 -0.0791 0.0154 -0.1756 0.0222 33 H2 1s 0.1665 0.4386 -0.0787 -0.9144 -0.2268 1.7071 -0.3558 -0.0846 -2.3565 0.7416 34 O1 1s 0.0428 0.0214 0.0315 -0.0728 0.0506 0.0712 0.0263 -0.0228 0.0366 -0.0773 35 O1 1s -0.0934 -0.0549 -0.1044 0.2783 -0.5573 -0.6292 -0.0812 0.0814 -0.3451 1.1299 36 O1 2px 0.0132 -0.0828 -0.0716 -0.0660 0.0252 0.0200 0.0232 -0.0517 -0.2223 0.0442 37 O1 2px 0.0490 -0.1806 -0.1684 -0.0132 0.0995 0.0125 -0.0419 -0.2012 -0.7249 0.0056 38 O1 2px 0.7442 0.8528 0.7578 0.4205 -0.3897 -1.2992 -0.3338 -0.4976 -2.0814 2.1070 39 O23 1s -0.0452 0.0423 -0.0331 -0.1448 -0.0510 0.1430 0.0512 0.0248 -0.0357 0.0773 40 O23 1s 0.0971 -0.1101 0.1106 0.5545 0.5557 -1.2582 -0.1527 -0.0906 0.3396 -1.1308 41 O23 2px -0.1279 0.0822 -0.1523 0.0685 -0.0177 -0.0194 -0.0261 0.2159 -0.0962 0.0813 42 O23 2px -0.1990 0.1803 -0.3246 0.0186 0.0584 -0.0097 0.0357 0.5557 -0.2727 0.0581 43 O23 2px 2.4394 -0.8360 2.9902 -0.4617 -1.0854 1.3038 0.3079 1.4544 -1.6994 1.1402 44 O23 2py 0.0904 0.1429 0.0074 0.1143 0.0395 -0.0314 -0.0382 -0.1853 -0.2037 0.0079 45 O23 2py 0.1696 0.3127 -0.0059 0.0240 0.0806 -0.0128 0.0784 -0.5501 -0.6871 -0.0183 46 O23 2py -0.5408 -1.4569 -0.8705 -0.7368 0.1746 2.2661 0.5901 -1.3835 -1.4307 1.7963 47 N1 1s -0.0184 0.1040 -0.0258 0.0761 -0.0628 0.0361 0.0364 0.0089 -0.0055 -0.0731 48 N1 2px 0.3642 -0.0819 -0.1555 -0.1165 -0.1617 -0.0396 -0.0711 -0.1439 0.1017 0.0313 49 N1 2px 1.0166 -0.2344 -0.8011 -0.4083 -0.6202 -0.3351 -0.9680 -1.9001 0.5950 1.0037 50 N1 2py 0.0220 -0.1393 -0.0587 -0.2022 0.1181 -0.0684 -0.1276 0.1008 -0.0725 -0.0983 51 N1 2py 0.3204 -0.3973 0.1424 -0.7144 1.2448 -0.5874 -1.7297 1.3240 -0.3023 -0.0463 52 N1 2pz -0.0837 -0.0263 0.2263 -0.2180 -0.0306 -0.0053 0.2863 -0.0505 -0.1026 -0.1412 53 N1 2pz -0.2700 -0.2201 0.8546 -1.3444 0.4087 -0.6703 2.4196 -0.7068 -0.3653 0.0832 54 N2 1s 0.0174 0.0518 0.0274 0.0374 0.0630 0.0178 0.0187 -0.0084 0.0058 0.0731 55 N2 2px 0.2044 0.0823 -0.1247 0.1180 0.0217 0.0395 0.0733 0.0179 -0.0127 -0.0682 56 N2 2px 0.7846 0.2344 -0.2615 0.4118 0.7607 0.3341 0.9926 0.2307 0.0313 0.4623 57 N2 2pz 0.0955 -0.0113 -0.2308 -0.1058 0.0290 -0.0035 0.1432 0.0553 0.1018 0.1406 58 N2 2pz 0.2952 -0.1032 -0.8754 -0.6579 -0.4217 -0.3383 1.1986 0.7494 0.3483 -0.0829 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.3410 0.6514 0.7802 0.8342 0.9080 1.1512 1.1941 1.2353 1.2764 1.3167 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.1196 0.0444 0.0003 0.0020 -0.0003 -0.0002 -0.0132 0.0000 -0.0003 0.0185 2 FE 1s 0.2297 0.1853 0.0011 0.0705 0.0010 -0.0014 -0.0315 -0.0004 -0.0015 0.0890 3 FE 1s 0.4894 -0.2374 -0.0011 -0.2724 -0.0067 0.0028 -0.0564 0.0010 0.0025 -0.1512 4 FE 1s -3.6323 2.3145 0.0052 0.0070 0.0075 0.0112 1.8857 -0.0084 -0.0072 1.3627 5 FE 1s -0.2209 -0.4369 -0.0012 -0.0193 -0.0039 0.0070 0.4510 0.0016 0.0086 -0.6150 6 FE 1s 0.3109 -0.2138 -0.0005 -0.0019 0.0005 -0.0027 -0.2443 -0.0001 -0.0023 0.1339 7 FE 2px -0.0001 0.0001 -0.0269 0.0002 -0.0139 -0.0119 0.0001 -0.0148 0.0036 -0.0002 8 FE 2px -0.0007 0.0006 -0.2028 0.0017 -0.1050 -0.0908 0.0004 -0.1135 0.0282 -0.0019 9 FE 2px -0.0002 -0.0003 0.1229 -0.0007 0.0501 0.0939 -0.0007 0.0857 -0.0092 0.0017 10 FE 2px -0.0026 0.0007 -0.0770 -0.0040 0.0888 -0.8504 0.0055 0.0230 0.3657 0.0082 11 FE 2px 0.0076 -0.0015 0.6149 -0.0105 0.6318 0.4706 0.0004 0.3013 -0.7187 -0.0091 12 FE 2pz -0.0186 0.0383 0.0001 -0.0022 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0026 13 FE 2pz -0.1373 0.2874 0.0006 -0.0163 -0.0002 0.0000 -0.0435 0.0002 0.0001 -0.0205 14 FE 2pz -0.1831 -0.1381 -0.0002 0.1230 0.0020 -0.0002 0.0441 -0.0002 -0.0003 0.0287 15 FE 2pz 2.6440 -0.0708 0.0002 -0.0966 -0.0026 -0.0071 -0.9301 0.0026 -0.0001 -0.3338 16 FE 2pz -0.3306 -0.5066 -0.0023 -0.7543 -0.0113 0.0032 0.1070 0.0034 0.0098 -0.9902 17 FE 3d0 0.0318 -0.2275 0.0006 0.8405 0.0140 -0.0020 0.1057 -0.0005 0.0003 -0.0626 18 FE 3d0 0.1497 0.3657 -0.0015 -1.5617 -0.0251 0.0037 -0.1273 0.0006 -0.0008 0.1565 19 FE 3d0 -1.8271 -0.6555 0.0020 2.0356 0.0334 -0.0083 -0.2329 0.0039 0.0078 -1.2360 20 FE 3d1+ 0.0003 -0.0008 0.3315 0.0050 -0.4559 -0.5312 0.0064 0.0384 -0.1934 -0.0066 21 FE 3d1+ 0.0009 0.0022 -1.0161 -0.0072 0.8271 1.2851 -0.0152 -0.0733 0.4028 0.0156 22 FE 3d1+ -0.0060 -0.0041 1.0777 0.0102 -0.7569 -0.1952 0.0038 0.4888 -0.2067 -0.0035 23 FE 3d2+ -0.0011 -0.0008 0.0581 0.0106 -0.6203 0.4924 -0.0062 0.1110 0.1645 0.0064 24 FE 3d2+ 0.0019 0.0026 0.1438 -0.0283 1.4354 -1.1624 0.0145 -0.2528 -0.4053 -0.0166 25 FE 3d2+ 0.0016 -0.0030 -0.5649 0.0398 -2.0483 0.6864 -0.0106 0.7444 0.2561 0.0306 26 FE 4f0 0.0063 -0.0043 0.0005 0.0108 0.0004 0.0004 -0.0012 0.0006 -0.0002 0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0028 0.0030 -0.0002 0.0000 -0.0067 0.0004 28 FE 4f2+ 0.0003 0.0000 -0.0006 -0.0001 -0.0034 -0.0074 0.0001 -0.0060 0.0020 -0.0005 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0014 0.0001 0.0001 0.0001 -0.0006 0.0002 0.0030 30 H1 1s 0.0298 0.0835 0.1700 -0.0904 0.0360 -0.4429 0.7674 0.0762 0.7512 0.1147 31 H1 1s 1.4537 -0.3383 -0.1439 0.1135 0.2244 1.1913 -1.3785 -0.0543 -1.5592 -0.4361 32 H2 1s 0.0578 0.1677 -0.1702 -0.1776 -0.0420 0.4660 1.5371 -0.0814 -0.7422 0.1610 33 H2 1s 2.8755 -0.6753 0.1428 0.2335 -0.2185 -1.2296 -2.7581 0.0654 1.5520 -0.7278 34 O1 1s -0.0290 -0.0138 0.0183 0.0132 -0.0008 -0.1758 0.0217 -0.0152 0.0258 0.0249 35 O1 1s -0.0515 -0.0373 0.2484 -0.1203 0.0821 -0.0668 0.2184 -0.0131 0.3326 -0.0095 36 O1 2px -0.2476 0.0904 0.0845 -0.0380 -0.0655 -0.0123 -0.2537 0.0602 -0.3767 -0.0975 37 O1 2px -0.7247 0.0355 0.1156 0.1000 0.0153 -0.5089 0.2342 -0.1418 0.2692 0.1918 38 O1 2px -1.4579 0.2700 -0.0024 0.1350 -0.0635 -1.0778 0.7966 -0.1289 1.0890 0.0701 39 O23 1s -0.0597 -0.0275 -0.0185 0.0278 0.0024 0.1759 0.0385 0.0147 -0.0266 0.0505 40 O23 1s -0.0867 -0.0734 -0.2490 -0.2353 -0.0883 0.0748 0.4407 0.0121 -0.3290 -0.0371 41 O23 2px 0.2461 -0.0900 -0.2268 0.0355 0.2140 -0.0344 0.2590 0.0456 -0.1641 0.0805 42 O23 2px 0.7200 -0.0356 0.3420 -0.1008 -0.1908 -0.1473 -0.2324 0.0261 0.1050 -0.1806 43 O23 2px 1.4340 -0.2690 -0.6081 -0.1093 -1.5042 -0.5089 -0.7979 0.0059 0.9167 -0.0047 44 O23 2py 0.4266 -0.1573 0.2281 0.0685 -0.1982 0.0137 0.4456 0.0407 -0.3390 0.1479 45 O23 2py 1.2482 -0.0599 -0.0648 -0.1798 0.1204 -0.5064 -0.3974 -0.1758 0.2550 -0.3261 46 O23 2py 2.4944 -0.4638 0.3457 -0.2529 0.7855 -0.9729 -1.3709 -0.1465 0.7193 -0.0613 47 N1 1s -0.0281 0.1300 -0.1226 0.0437 -0.0505 -0.0191 -0.0025 -0.0132 0.0122 0.0248 48 N1 2px -0.0892 -0.5751 0.0327 -0.1483 0.2359 0.0204 -0.0314 1.2902 -0.7899 0.3981 49 N1 2px 0.0371 0.5092 -0.8006 0.3792 0.2556 0.0306 -0.1206 -1.2305 0.6942 -0.3683 50 N1 2py -0.1552 -0.9973 0.6933 -0.2542 0.1630 0.3802 -0.0663 -1.0405 0.0395 0.6546 51 N1 2py 0.0619 0.8760 -0.7418 0.6783 -0.7229 -0.0825 -0.2048 0.8600 0.2675 -0.5820 52 N1 2pz -0.0784 -0.5075 0.3944 -0.2490 0.2132 0.2633 0.2195 0.5622 0.4983 -1.3958 53 N1 2pz 0.7793 1.4749 -0.8089 -0.0483 -0.1823 -0.1422 -0.0026 -0.5231 -0.1546 1.9511 54 N2 1s -0.0144 0.0646 0.1233 0.0204 0.0514 0.0191 -0.0013 0.0131 -0.0126 0.0120 55 N2 2px 0.0896 0.5731 0.6222 0.1413 0.2637 0.3414 0.0319 -0.2521 -0.3504 -0.3709 56 N2 2px -0.0388 -0.5033 -1.0489 -0.3736 -0.5166 -0.0501 0.1159 0.1256 0.5725 0.3443 57 N2 2pz -0.0395 -0.2521 -0.3969 -0.1202 -0.2186 -0.2587 0.1127 -0.5561 -0.4780 -0.6863 58 N2 2pz 0.3906 0.7345 0.8138 -0.0298 0.1800 0.1418 -0.0001 0.5135 0.1286 0.9580 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.3251 1.3323 1.4404 1.6442 2.3038 2.4586 2.7246 2.7725 3.3544 5.0877 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0005 0.0000 0.0003 0.0558 -0.3831 0.0002 -0.5989 -0.0051 -0.7325 0.0054 2 FE 1s 0.0028 0.0001 0.0007 0.0826 -1.5406 0.0009 -2.4532 -0.0208 -3.3713 0.0268 3 FE 1s -0.0051 -0.0006 0.0010 0.4883 1.3172 -0.0004 2.1001 0.0180 4.1498 -0.0368 4 FE 1s 0.0320 0.0005 -0.0074 -3.0419 -1.5921 -0.0008 -0.8541 -0.0085 -4.9539 0.1298 5 FE 1s -0.0171 0.0014 -0.0007 0.1524 1.1689 -0.0001 0.4655 0.0042 0.9094 -0.0345 6 FE 1s 0.0039 -0.0006 0.0007 0.1467 -0.1537 0.0000 0.0556 0.0004 -0.0243 -0.0034 7 FE 2px 0.0041 -0.0104 0.0871 -0.0003 0.0000 0.2075 0.0006 -0.0555 -0.0001 -0.0013 8 FE 2px 0.0316 -0.0800 0.6746 -0.0026 0.0002 1.6781 0.0047 -0.4555 -0.0004 -0.0126 9 FE 2px -0.0187 0.1196 -0.6237 0.0026 0.0000 -2.1189 -0.0048 0.4351 0.0002 0.0205 10 FE 2px -0.3181 -0.5005 0.9074 -0.0037 -0.0013 0.9934 -0.0106 1.4318 0.0004 -0.0116 11 FE 2px 0.1838 0.3112 0.4170 -0.0010 -0.0001 0.2795 -0.0019 0.2906 0.0001 -0.0159 12 FE 2pz -0.0001 0.0000 0.0001 0.0409 -0.1936 -0.0001 0.1220 0.0008 0.0134 0.0000 13 FE 2pz -0.0006 -0.0002 0.0007 0.3206 -1.5551 -0.0007 0.9989 0.0067 0.1126 0.0006 14 FE 2pz 0.0009 0.0002 -0.0012 -0.4694 1.9374 0.0007 -1.1935 -0.0082 -0.3852 -0.0004 15 FE 2pz -0.0073 -0.0006 0.0066 2.1552 -1.1690 0.0010 -0.3014 -0.0024 2.4978 -0.0332 16 FE 2pz -0.0244 0.0031 -0.0019 -0.2205 0.0360 0.0003 -0.2566 -0.0023 0.1281 0.0233 17 FE 3d0 -0.0011 0.0007 0.0005 0.1293 -0.0359 0.0000 0.0177 0.0002 0.0257 -0.0064 18 FE 3d0 0.0030 -0.0013 -0.0010 -0.2707 0.0029 0.0000 0.0771 0.0005 0.0187 0.0192 19 FE 3d0 -0.0266 0.0058 -0.0077 -2.0239 0.1062 -0.0007 -0.3268 -0.0033 -1.0166 -0.0341 20 FE 3d1+ 0.1698 -0.1752 0.1170 -0.0003 -0.0001 -0.0420 -0.0011 0.1527 0.0002 -0.0019 21 FE 3d1+ -0.3657 0.6305 -0.8958 0.0025 0.0006 0.3513 0.0073 -0.9130 -0.0006 -0.0036 22 FE 3d1+ 0.1608 0.2476 0.0493 0.0007 0.0006 -0.4355 0.0051 -0.6841 -0.0002 0.0060 23 FE 3d2+ -0.1843 -0.1375 -0.0604 -0.0001 -0.0003 0.0017 0.0002 -0.0778 -0.0003 0.0017 24 FE 3d2+ 0.4786 0.2841 0.5662 -0.0012 0.0003 -0.1315 -0.0033 0.5068 0.0004 -0.0033 25 FE 3d2+ -0.9116 0.6893 -0.9566 0.0024 -0.0014 0.7970 -0.0043 0.4594 -0.0002 -0.0203 26 FE 4f0 -0.0003 -0.0003 0.0004 0.0172 -0.0140 0.0006 -0.0352 -0.0009 0.1426 0.5615 27 FE 4f1+ 0.0002 0.0084 -0.0273 0.0003 0.0000 0.0195 0.0010 -0.0672 -0.0009 0.9460 28 FE 4f2+ 0.0001 0.0122 0.0239 0.0002 -0.0010 -0.0032 -0.0005 0.1007 -0.0006 0.7190 29 FE 4f3+ 0.0004 -0.0002 -0.0001 0.0145 -0.0200 0.0000 -0.0382 -0.0008 0.1327 -0.5223 30 H1 1s -0.6252 0.0982 -0.5391 0.3732 0.0401 0.3188 -0.0895 0.0096 0.0982 -0.0065 31 H1 1s 1.4573 0.2106 -0.2324 0.9571 0.2217 0.4991 0.1967 0.3306 0.2948 -0.0505 32 H2 1s 0.6248 -0.0981 0.5430 0.7428 0.0806 -0.3181 -0.1789 -0.0114 0.1965 0.0079 33 H2 1s -1.4764 -0.2124 0.2400 1.9103 0.4439 -0.4986 0.4001 -0.3246 0.5899 0.0058 34 O1 1s -0.0035 -0.1222 0.0534 -0.2822 -0.4541 -0.5274 -0.6863 -1.7158 0.9534 0.0154 35 O1 1s -0.1444 -0.0412 0.1226 -0.1805 -0.8530 -1.2806 -0.9937 -2.9141 1.9028 0.0379 36 O1 2px 0.2780 0.1058 -0.6678 0.5236 0.0600 0.3171 -0.1782 -0.1708 0.1907 -0.0128 37 O1 2px -0.1988 -0.4276 1.5917 -1.6430 -0.0471 -0.8257 0.4007 0.6316 -1.0890 0.0416 38 O1 2px -0.8318 -0.2525 -0.1895 -0.7346 -0.2104 -0.5751 -0.3755 -0.5444 -0.3957 0.0493 39 O23 1s 0.0058 0.1235 -0.0554 -0.5653 -0.9122 0.5285 -1.4126 1.6980 1.9067 -0.0285 40 O23 1s 0.1416 0.0437 -0.1236 -0.3629 -1.7132 1.2827 -2.0548 2.8883 3.8063 -0.0603 41 O23 2px 0.1668 -1.1113 -0.5734 -0.5201 -0.0600 0.2114 0.1792 0.0457 -0.1907 0.0132 42 O23 2px -0.1213 1.6428 1.0335 1.6362 0.0473 -0.5815 -0.4046 -0.1471 1.0893 -0.0285 43 O23 2px -1.2077 -0.5012 -1.1623 0.7376 0.2107 -0.3191 0.3814 -0.3729 0.3954 0.0091 44 O23 2py 0.2305 0.7643 -0.4449 -0.9008 -0.1033 0.2429 0.3131 -0.2192 -0.3303 -0.0161 45 O23 2py -0.1770 -1.4441 1.2585 2.8327 0.0803 -0.6145 -0.7098 0.8048 1.8868 0.0253 46 O23 2py -0.2623 -0.0068 0.4598 1.2717 0.3663 -0.4800 0.6608 -0.4016 0.6854 -0.0102 47 N1 1s -0.0039 0.0217 -0.0268 -0.0208 -0.0126 0.0029 0.0019 -0.0148 -0.0004 0.0067 48 N1 2px -0.9052 -0.0183 0.1883 0.1336 -0.0913 0.0776 0.0199 -0.0280 -0.0143 0.0034 49 N1 2px 1.0440 -0.2581 -0.2367 -0.3633 -0.1194 -0.4936 -0.1577 -0.3359 -0.1690 0.0013 50 N1 2py -0.0407 -0.1558 -0.0606 0.2323 -0.1581 0.0681 0.0346 -0.0585 -0.0247 -0.0021 51 N1 2py -0.3043 0.5317 -0.2702 -0.6299 -0.2080 0.3067 -0.2788 0.1322 -0.2929 -0.0027 52 N1 2pz 0.5384 -0.0405 0.0701 -0.0686 -0.1317 0.0700 -0.0093 -0.0598 -0.0469 0.0040 53 N1 2pz -0.5694 -0.1785 -0.1713 0.6101 0.1433 0.0773 0.2237 0.2169 -0.2624 0.0066 54 N2 1s 0.0049 -0.0218 0.0267 -0.0105 -0.0063 -0.0028 0.0007 0.0145 0.0001 -0.0195 55 N2 2px -0.5157 -0.1406 0.0392 -0.1346 0.0913 0.0978 -0.0191 -0.0652 0.0142 0.0012 56 N2 2px 0.2812 0.3273 -0.3479 0.3654 0.1198 0.0190 0.1606 -0.0491 0.1690 0.0015 57 N2 2pz -0.5899 0.0471 -0.0726 -0.0342 -0.0659 -0.0700 -0.0054 0.0595 -0.0234 -0.0058 58 N2 2pz 0.6391 0.1686 0.1776 0.3051 0.0721 -0.0773 0.1145 -0.2131 -0.1313 0.0195 Orbital 51 52 53 54 55 56 57 58 Energy 5.0880 5.1582 5.1751 5.4672 5.6434 40.2785 40.3328 56.2868 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0076 0.0045 0.0888 -0.0051 -0.0006 0.0000 0.0054 2.3947 2 FE 1s -0.0372 0.0231 0.4556 -0.0057 -0.0029 -0.0001 -0.0388 2.3098 3 FE 1s 0.0498 -0.0341 -0.6807 -0.0641 0.0043 0.0002 0.0660 -1.3361 4 FE 1s -0.1883 0.0468 1.0188 0.4145 -0.0068 0.0001 0.0417 0.9405 5 FE 1s 0.0555 -0.0033 -0.0748 -0.0758 0.0006 -0.0004 -0.1255 -0.2734 6 FE 1s 0.0040 -0.0005 -0.0147 0.0093 0.0001 0.0001 0.0321 0.0089 7 FE 2px -0.0010 0.0054 -0.0004 0.0000 0.0064 1.7578 -0.0052 0.0000 8 FE 2px -0.0091 0.0507 -0.0029 0.0004 0.0625 1.1216 -0.0033 0.0000 9 FE 2px 0.0137 -0.0549 0.0027 -0.0003 -0.0970 -0.5832 0.0017 0.0000 10 FE 2px -0.0042 -0.3263 0.0199 -0.0043 0.3624 0.1511 -0.0004 0.0000 11 FE 2px -0.0069 -0.0215 0.0011 0.0000 -0.1067 0.0320 -0.0001 0.0000 12 FE 2pz -0.0003 0.0000 -0.0004 -0.0147 0.0000 0.0052 1.7604 -0.0188 13 FE 2pz -0.0030 0.0006 -0.0030 -0.1408 -0.0002 0.0033 1.1341 -0.0323 14 FE 2pz 0.0038 0.0012 0.0630 0.2600 0.0000 -0.0018 -0.6113 0.0633 15 FE 2pz 0.0378 -0.0246 -0.6469 -0.8098 0.0031 0.0007 0.2380 -0.2448 16 FE 2pz -0.0341 -0.0032 0.0020 0.0679 -0.0002 -0.0001 -0.0417 0.0014 17 FE 3d0 0.0096 -0.0007 -0.0171 -0.0080 0.0002 0.0000 0.0049 -0.0024 18 FE 3d0 -0.0295 0.0012 0.0307 0.0036 -0.0004 0.0000 0.0093 -0.0125 19 FE 3d0 0.0608 0.0136 0.3032 0.1467 -0.0013 -0.0004 -0.1281 0.1607 20 FE 3d1+ -0.0010 -0.0319 0.0021 -0.0004 0.0175 -0.0058 0.0000 0.0000 21 FE 3d1+ -0.0044 0.2093 -0.0128 0.0025 -0.1528 0.0500 -0.0001 0.0000 22 FE 3d1+ 0.0012 0.1236 -0.0041 0.0008 0.4117 -0.0409 0.0001 0.0000 23 FE 3d2+ 0.0012 0.0196 -0.0013 0.0002 -0.0139 0.0012 0.0000 0.0000 24 FE 3d2+ -0.0015 -0.1296 0.0080 -0.0016 0.1168 -0.0187 0.0001 0.0000 25 FE 3d2+ -0.0071 0.0139 -0.0021 0.0015 -0.6699 0.0523 -0.0002 0.0000 26 FE 4f0 -0.8519 0.0371 0.9629 0.1210 -0.0124 0.0000 -0.0012 0.0058 27 FE 4f1+ 0.6227 -0.8459 0.0334 -0.0102 0.0095 -0.0029 0.0000 0.0000 28 FE 4f2+ 0.4472 1.1288 -0.0682 0.0135 0.0348 0.0021 0.0000 0.0000 29 FE 4f3+ 0.8285 0.0641 1.0055 0.1091 -0.0011 0.0001 -0.0012 0.0045 30 H1 1s -0.0058 0.0254 -0.0358 -0.0176 -0.0474 0.0226 -0.0046 -0.0058 31 H1 1s -0.0032 0.0675 -0.0973 -0.1499 -0.0191 0.0446 0.0175 -0.0719 32 H2 1s 0.0020 -0.0304 -0.0667 -0.0364 0.0479 -0.0226 -0.0090 -0.0117 33 H2 1s 0.0644 -0.0756 -0.1837 -0.3023 0.0206 -0.0444 0.0355 -0.1438 34 O1 1s 0.0130 0.2036 -0.2354 -0.0596 0.0896 0.0007 -0.0002 -0.0390 35 O1 1s 0.0276 0.3586 -0.4778 -0.1532 0.2732 -0.0585 0.0376 -0.1183 36 O1 2px -0.0060 0.0675 -0.0643 -0.0326 -0.0211 0.0243 -0.0081 -0.0102 37 O1 2px 0.0100 -0.2461 0.3311 0.1954 0.1105 -0.0789 -0.0079 0.1082 38 O1 2px -0.0075 0.0182 0.0846 0.1574 0.2428 -0.0625 -0.0325 0.1100 39 O23 1s -0.0007 -0.2373 -0.4354 -0.1257 -0.0856 -0.0007 -0.0005 -0.0780 40 O23 1s -0.0098 -0.4272 -0.8936 -0.3174 -0.2654 0.0589 0.0747 -0.2365 41 O23 2px 0.0048 0.0390 0.0583 0.0338 0.0116 0.0122 0.0080 0.0102 42 O23 2px 0.0029 -0.1019 -0.3109 -0.1994 -0.0034 -0.0479 0.0083 -0.1082 43 O23 2px 0.0403 0.0895 -0.0907 -0.1563 -0.1470 -0.0740 0.0329 -0.1100 44 O23 2py -0.0164 0.0650 0.1017 0.0587 -0.0323 0.0210 0.0139 0.0176 45 O23 2py 0.0528 -0.2750 -0.5345 -0.3468 0.1356 -0.0634 0.0143 -0.1875 46 O23 2py 0.0533 -0.0366 -0.1444 -0.2742 0.3668 -0.0291 0.0566 -0.1905 47 N1 1s 0.0278 -0.0092 -0.1923 1.6714 -1.2259 -0.0085 -0.0259 -0.0046 48 N1 2px 0.0033 0.0082 -0.0147 0.0934 -0.0453 0.0069 0.0074 0.0025 49 N1 2px -0.0025 0.0282 0.0441 -0.1059 0.0301 -0.0543 -0.0036 0.0506 50 N1 2py -0.0005 0.0093 -0.0254 0.1616 -0.0986 0.0064 0.0129 0.0044 51 N1 2py 0.0052 -0.0050 0.0810 -0.1835 -0.0670 0.0298 -0.0067 0.0876 52 N1 2pz 0.0051 0.0081 -0.0037 0.1209 -0.0669 0.0068 0.0069 0.0064 53 N1 2pz -0.0363 -0.0357 0.0033 -0.0436 -0.0354 0.0053 0.0313 0.0202 54 N2 1s -0.0130 -0.0353 -0.0816 0.8327 1.2314 0.0084 -0.0130 -0.0023 55 N2 2px 0.0008 0.0166 0.0125 -0.0928 -0.1088 0.0090 -0.0075 -0.0025 56 N2 2px -0.0023 -0.0007 -0.0461 0.1062 -0.0417 -0.0013 0.0038 -0.0506 57 N2 2pz -0.0028 -0.0104 -0.0004 0.0602 0.0672 -0.0068 0.0035 0.0032 58 N2 2pz -0.0076 0.0408 -0.0015 -0.0213 0.0351 -0.0052 0.0157 0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1119 -1.5366 -0.9097 -0.7961 -0.7475 -0.7161 0.0000 0.0000 -0.1550 -0.0707 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0117 0.9726 0.0000 0.0000 1 FE 2py -0.1580 -0.0091 0.0130 -0.0116 -0.0045 0.0000 0.0009 0.0024 0.0055 -0.0047 2 FE 2py -1.0477 -0.0636 0.0930 -0.0828 -0.0321 -0.0001 0.0067 0.0176 0.0402 -0.0346 3 FE 2py -0.5508 -0.0197 0.0318 -0.0658 -0.0491 -0.0003 -0.0109 -0.0066 -0.0187 -0.0267 4 FE 2py -0.0049 0.0471 -0.0748 0.1103 0.0597 0.0003 0.0181 -0.0072 0.5439 1.0362 5 FE 2py -0.0002 -0.0026 -0.0069 0.2228 0.2125 0.0019 0.0534 0.0466 -1.8963 -1.4388 6 FE 3d2- -0.0009 -0.0201 0.0428 0.0883 -0.0348 -0.0009 -1.2117 0.3770 -0.0224 0.0550 7 FE 3d2- -0.0005 -0.0174 0.0181 0.0848 -0.0115 -0.0005 -0.3204 0.1059 -0.0161 -0.0375 8 FE 3d2- 0.0012 -0.0077 0.0444 0.1748 0.1449 0.0009 0.0936 0.0670 0.0877 0.9323 9 FE 3d1- -0.0012 -0.0318 0.1211 0.0501 0.0788 0.0011 -0.3998 -1.2094 0.0086 0.0405 10 FE 3d1- -0.0005 -0.0308 0.0645 0.0666 0.0908 0.0012 -0.0968 -0.3145 -0.0334 -0.0468 11 FE 3d1- -0.0017 0.0009 0.0280 0.1441 0.1458 0.0014 0.0610 0.0715 0.2557 -0.1879 12 FE 4f3- 0.0019 0.0001 0.0000 0.0004 0.0004 -0.0035 0.0001 0.0001 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0023 -0.0014 0.0038 0.0000 -0.0012 -0.0002 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0004 -0.0001 -0.0002 0.0012 15 H2 1s -0.0002 -0.1722 -0.3298 -0.0189 0.0717 0.0007 -0.0351 -0.0462 0.0075 -0.0672 16 H2 1s -0.0012 -0.0212 -0.1366 -0.1609 -0.0904 -0.0007 -0.0707 -0.0673 0.1310 0.6382 17 O1 2py -0.0008 0.0038 -0.0694 0.2768 -0.3688 -0.3630 0.0459 -0.0602 0.0511 0.0715 18 O1 2py -0.0016 0.0012 -0.0534 0.2175 -0.3189 -0.3069 0.0421 -0.0631 0.0082 0.0853 19 O1 2py -0.0002 0.0008 -0.0105 -0.0984 -0.1839 -0.0881 -0.0388 -0.0441 0.3546 -0.3651 20 O23 1s -0.0067 0.6252 -0.0951 -0.0502 0.0176 -0.0001 -0.0784 -0.0657 0.0666 -0.0871 21 O23 1s 0.0103 -0.7355 0.1699 -0.0162 -0.1764 -0.0019 0.1284 0.0919 -0.3572 0.0743 22 O23 2px 0.0039 0.0238 0.4054 -0.2143 0.2680 -0.6133 0.0054 0.1011 0.0091 -0.1547 23 O23 2px 0.0033 0.0025 0.3349 -0.1957 0.2093 -0.5183 0.0145 0.1082 0.0974 -0.1363 24 O23 2px 0.0001 0.0105 0.0631 -0.0082 0.0732 -0.1477 0.0309 0.0368 0.0662 1.9442 25 O23 2py 0.0053 0.0494 0.5608 0.1922 -0.3027 0.3528 0.1009 0.0549 0.1187 -0.1252 26 O23 2py 0.0019 0.0076 0.4706 0.1040 -0.2993 0.2974 0.1091 0.0617 0.1860 -0.0656 27 O23 2py 0.0000 0.0195 0.0890 -0.2091 -0.2476 0.0836 -0.0239 -0.0241 0.8187 2.6339 28 N1 1s -0.0028 -0.0014 0.0102 0.1494 0.1249 0.0010 0.0216 0.0237 0.0368 -0.0064 29 N1 2px 0.0019 0.0004 -0.0238 -0.3807 -0.3180 -0.0074 -0.0730 -0.0632 0.0421 -0.0916 30 N1 2px 0.0015 0.0041 -0.0309 -0.4002 -0.3190 0.0002 -0.1061 -0.1020 0.1763 -0.4708 31 N1 2py 0.0032 0.0019 -0.0417 -0.6521 -0.5391 -0.0016 -0.1172 -0.1182 -0.0615 0.0844 32 N1 2py 0.0048 -0.0094 -0.0358 -0.8038 -0.6603 -0.0068 -0.2040 -0.1901 0.1862 0.3992 33 N1 2pz 0.0027 0.0006 -0.0313 -0.5493 -0.4404 -0.0035 -0.0954 -0.1000 0.0197 0.1664 34 N1 2pz 0.0033 -0.0010 -0.0381 -0.5806 -0.5099 -0.0043 -0.1559 -0.1449 0.1490 0.5152 35 N2 2py -0.0001 0.0006 -0.0003 0.0034 0.0057 -0.0027 0.0045 -0.0044 -0.0665 0.1208 36 N2 2py 0.0013 -0.0083 0.0089 -0.0559 -0.0544 0.0009 -0.0102 -0.0067 -0.0576 0.6050 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0090 -0.0016 0.0531 0.0729 0.1260 0.2106 0.2180 0.2872 0.7795 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0019 -0.0099 -0.0003 -0.0033 0.0001 0.0276 0.0078 -0.0009 0.0172 0.0269 2 FE 2py -0.0136 -0.0720 -0.0020 -0.0239 0.0004 0.2025 0.0577 -0.0065 0.1270 0.2032 3 FE 2py -0.0149 -0.0257 -0.0008 0.0104 0.0000 0.1545 0.0521 -0.0538 0.0825 -0.1238 4 FE 2py -0.1206 0.5805 0.0151 0.0388 -0.0021 -2.4472 -0.7911 1.1470 0.1104 0.0776 5 FE 2py 0.7345 -2.0935 -0.0533 -1.4567 0.0097 -0.0373 0.0325 -0.8373 -1.5168 -0.6138 6 FE 3d2- 0.0426 0.0428 0.0014 0.0341 -0.0001 0.0370 0.1483 0.0277 -0.0716 0.0564 7 FE 3d2- 0.0491 0.0524 0.0017 0.0656 -0.0004 -0.0644 0.1507 -0.0635 -0.0477 0.1435 8 FE 3d2- -0.4034 -0.9065 -0.0267 -0.9845 0.0052 0.1865 -3.2116 -0.3683 2.0558 -0.5657 9 FE 3d1- -0.0827 -0.0357 -0.0012 -0.0152 0.0001 0.0652 -0.0627 -0.0799 -0.0789 -0.3262 10 FE 3d1- -0.0250 -0.0322 -0.0010 -0.0249 -0.0001 -0.0994 -0.1296 -0.0501 -0.0633 1.0191 11 FE 3d1- 0.1089 0.6495 0.0180 0.9378 -0.0067 -0.0949 2.0729 -0.3608 1.3881 -1.0801 12 FE 4f3- -0.0006 0.0002 0.0021 -0.0004 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0018 -0.0001 0.0004 -0.0007 0.0023 0.0024 -0.0041 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 -0.0001 0.0015 0.0000 0.0019 0.0000 -0.0062 0.0017 -0.0039 15 H2 1s 0.0794 0.0155 0.0006 -0.0688 0.0008 0.0249 0.0262 0.3054 0.0381 0.2954 16 H2 1s -0.4120 0.3000 0.0069 -0.1238 0.0034 0.3941 -0.1643 4.0779 1.2627 -0.2502 17 O1 2py 0.0486 -0.0878 -0.0693 -0.0782 0.0674 0.0204 0.1621 -0.0099 0.0380 0.1788 18 O1 2py 0.0739 -0.1440 -0.1483 -0.1601 0.2058 -0.0052 0.4381 -0.0602 0.0329 -0.1884 19 O1 2py -0.1670 1.3538 0.6976 1.7406 -1.3223 0.6034 1.1225 0.4416 0.0478 0.4026 20 O23 1s 0.0573 -0.0754 -0.0021 -0.0553 0.0006 0.0876 0.0406 0.0635 0.1341 0.0323 21 O23 1s -0.0506 0.1669 0.0051 0.1862 -0.0023 -0.9655 -0.1476 -0.5972 -1.9550 0.4314 22 O23 2px 0.0469 0.0932 -0.1137 0.0074 0.1156 -0.0403 -0.1863 0.2011 0.0056 -0.2289 23 O23 2px 0.0621 0.1781 -0.2459 -0.0036 0.3541 -0.0825 -0.5543 0.6798 -0.0210 0.0639 24 O23 2px -1.0126 -0.5767 1.1285 -0.8807 -2.2658 -0.1803 -1.3979 1.4253 1.7888 -0.3482 25 O23 2py 0.1781 -0.0256 0.0668 -0.1462 -0.0655 -0.0277 0.0018 0.3288 0.0866 -0.0380 26 O23 2py 0.2550 -0.0029 0.1450 -0.3335 -0.2011 -0.1524 -0.0855 1.0579 0.0282 -0.2678 27 O23 2py -2.0914 1.8181 -0.6186 2.0057 1.2984 0.8856 -0.1753 3.3464 3.1977 0.2033 28 N1 1s -0.0218 -0.0312 -0.0008 -0.0465 0.0005 0.1088 0.0142 0.0100 -0.1269 0.2131 29 N1 2px -0.2490 0.0147 0.3522 -0.0533 0.3102 -0.1198 0.1019 0.0734 -0.0975 -0.6957 30 N1 2px -0.6230 0.2952 1.0296 0.1648 1.2885 -1.2389 1.3461 0.3083 -0.0470 0.7459 31 N1 2py -0.0184 0.3994 -0.1924 -0.2207 -0.1778 0.0253 -0.0254 -0.0170 -0.0808 -0.8373 32 N1 2py -0.0743 1.4051 -0.5519 -0.6257 -0.7431 -0.8049 -0.3311 -0.2434 0.9550 1.6641 33 N1 2pz 0.2116 -0.1579 -0.0044 0.3964 -0.0021 0.0493 -0.0948 0.1770 -0.2435 -0.6849 34 N1 2pz 0.5982 -0.4939 -0.0143 1.5016 -0.0097 -0.7276 -1.2735 0.6077 0.1513 1.4073 35 N2 2py 0.2039 0.1699 0.2087 -0.0601 0.1799 0.1155 -0.1013 -0.0724 0.0443 0.1832 36 N2 2py 0.4946 0.3977 0.6030 -0.4390 0.7504 0.6678 -1.3326 -0.3902 0.5194 0.1867 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.9079 1.1513 1.2355 1.2648 1.2758 1.2933 1.3247 1.3331 1.4391 2.4542 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0140 -0.0118 -0.0149 -0.0002 0.0038 -0.0001 0.0042 -0.0108 -0.0873 0.2075 2 FE 2py 0.1060 -0.0906 -0.1144 -0.0013 0.0294 -0.0006 0.0320 -0.0830 -0.6762 1.6782 3 FE 2py -0.0512 0.0941 0.0870 0.0015 -0.0103 0.0001 -0.0190 0.1224 0.6264 -2.1194 4 FE 2py -0.0846 -0.8529 0.0210 -0.0061 0.3657 -0.0025 -0.3170 -0.5035 -0.9061 0.9886 5 FE 2py -0.6340 0.4697 0.2965 0.0050 -0.7209 0.0077 0.1797 0.3080 -0.4205 0.2785 6 FE 3d2- -0.6075 -0.4877 -0.1106 0.0013 -0.1645 0.0015 0.1840 0.1353 -0.0610 -0.0019 7 FE 3d2- 1.4318 1.1685 0.2562 -0.0026 0.4104 -0.0041 -0.4832 -0.2811 0.5679 0.1338 8 FE 3d2- -2.0443 -0.6928 -0.7440 -0.0055 -0.2582 0.0060 0.9159 -0.6951 -0.9543 -0.7973 9 FE 3d1- 0.4502 -0.5202 0.0363 -0.0007 -0.1923 0.0040 0.1665 -0.1737 -0.1159 -0.0423 10 FE 3d1- -0.8366 1.2808 -0.0693 0.0037 0.4069 -0.0095 -0.3635 0.6347 0.8932 0.3555 11 FE 3d1- 0.7592 -0.1919 0.4879 0.0044 -0.2108 0.0042 0.1578 0.2476 -0.0510 -0.4335 12 FE 4f3- 0.0000 -0.0004 0.0003 -0.0187 0.0003 0.0010 0.0002 0.0003 0.0000 -0.0003 13 FE 4f2- -0.0036 0.0075 0.0060 0.0002 -0.0018 0.0005 0.0004 -0.0120 0.0239 0.0035 14 FE 4f1- 0.0023 0.0027 0.0000 0.0000 -0.0067 0.0000 0.0015 0.0086 0.0266 0.0191 15 H2 1s 0.0649 0.7865 -0.1383 0.0029 -1.2966 0.0175 1.0754 -0.1777 -0.9362 -0.5531 16 H2 1s 0.3900 -2.0958 0.1026 -0.0124 2.7034 -0.0363 -2.5234 -0.3587 -0.4004 -0.8634 17 O1 2py -0.1644 -0.0228 0.0101 0.5528 0.0150 -0.1727 0.0153 -0.7804 0.1618 0.0356 18 O1 2py 0.1285 0.0741 0.0654 -0.7366 -0.0209 0.2120 -0.0073 1.2436 -0.1590 -0.1127 19 O1 2py 0.9789 0.0289 0.0428 0.5862 0.2556 0.0737 -0.5298 -0.2472 0.7164 -0.0200 20 O23 1s -0.0036 0.3062 0.0266 0.0011 -0.0443 -0.0003 0.0065 0.2122 0.0934 0.9055 21 O23 1s 0.1464 0.1224 0.0197 0.0006 -0.5755 0.0072 0.2463 0.0718 0.2122 2.2051 22 O23 2px 0.2001 0.0117 0.0397 0.9727 -0.3414 -0.3040 0.2288 0.7574 0.4376 0.2448 23 O23 2px -0.1213 -0.5068 -0.1763 -1.3032 0.2544 0.3787 -0.1705 -1.4377 -1.2413 -0.6204 24 O23 2px -0.7865 -0.9676 -0.1523 1.0172 0.7275 0.1244 -0.2584 -0.0109 -0.4560 -0.4794 25 O23 2py 0.0169 -0.0243 0.0950 -0.5565 -0.5601 0.1859 0.4254 -0.2209 1.0821 0.4949 26 O23 2py 0.0487 -0.7307 -0.1836 0.7420 0.3984 -0.2243 -0.3082 -0.0390 -2.4694 -1.2998 27 O23 2py 0.5940 -1.6184 -0.1623 -0.5985 1.7568 -0.0995 -1.5013 -0.4924 0.6449 -0.8708 28 N1 1s 0.0887 -0.0331 -0.0225 0.0002 0.0217 -0.0005 -0.0075 0.0378 0.0463 0.0049 29 N1 2px -0.1677 0.3839 -1.0467 0.4178 0.0691 1.3284 -0.0589 -0.1495 0.0629 0.0684 30 N1 2px 0.7332 -0.0781 0.8665 -0.4336 0.2477 -1.0630 -0.2886 0.5287 0.2656 0.3070 31 N1 2py -0.4316 0.4606 0.0868 -0.2445 -0.7373 -0.7672 -0.9814 -0.1942 -0.1153 0.1568 32 N1 2py 0.5975 -0.0551 -0.2324 0.2539 1.0029 0.6041 0.7181 0.3531 0.5439 -0.1385 33 N1 2pz -0.3786 0.4488 0.9786 0.0015 0.8294 0.0019 0.9890 -0.0813 -0.1255 0.1217 34 N1 2pz 0.3142 -0.2439 -0.9023 -0.0058 -0.2268 -0.0060 -1.0640 -0.2933 0.3079 0.1330 35 N2 2py -0.0706 -0.1009 0.9346 0.2486 -0.4033 0.7776 -0.4519 0.0380 -0.1133 0.0192 36 N2 2py -0.3365 0.0391 -0.8533 -0.2585 0.2663 -0.6158 0.6187 -0.2847 0.0430 -0.3353 Orbital 31 32 33 34 35 36 Energy 2.7715 5.0888 5.0939 5.1612 5.6425 40.2728 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0548 -0.0013 0.0009 -0.0052 -0.0064 1.7578 2 FE 2py -0.4502 -0.0126 0.0082 -0.0495 -0.0623 1.1215 3 FE 2py 0.4284 0.0224 -0.0119 0.0543 0.0969 -0.5832 4 FE 2py 1.4352 0.0004 0.0106 0.3268 -0.3627 0.1511 5 FE 2py 0.2920 -0.0157 0.0110 0.0201 0.1067 0.0320 6 FE 3d2- 0.0778 -0.0015 0.0014 0.0193 -0.0139 -0.0012 7 FE 3d2- -0.5075 0.0007 -0.0038 -0.1285 0.1170 0.0188 8 FE 3d2- -0.4603 0.0167 -0.0082 0.0087 -0.6700 -0.0523 9 FE 3d1- 0.1520 -0.0013 0.0016 0.0317 -0.0175 -0.0058 10 FE 3d1- -0.9129 -0.0096 0.0003 -0.2089 0.1530 0.0500 11 FE 3d1- -0.6856 0.0031 -0.0053 -0.1223 -0.4116 -0.0410 12 FE 4f3- -0.0009 0.7217 1.2161 -0.0289 0.0053 0.0000 13 FE 4f2- -0.1008 -0.6974 0.4410 1.1468 0.0331 -0.0021 14 FE 4f1- -0.0665 0.9964 -0.5717 0.8246 -0.0101 -0.0029 15 H2 1s -0.0186 0.0132 -0.0061 0.0456 -0.0824 -0.0391 16 H2 1s -0.5718 0.0672 -0.0403 0.1231 -0.0340 -0.0771 17 O1 2py 0.0862 0.0187 0.0055 -0.0012 -0.0151 0.0000 18 O1 2py -0.3061 -0.0373 -0.0116 -0.0273 0.0408 -0.0057 19 O1 2py -0.0715 0.0185 0.0104 -0.0532 0.1795 -0.0286 20 O23 1s 2.9642 -0.0219 0.0237 0.3730 0.1525 -0.0012 21 O23 1s 5.0391 -0.0564 0.0534 0.6629 0.4682 0.1016 22 O23 2px -0.2207 -0.0090 0.0321 -0.0602 0.0318 0.0210 23 O23 2px 0.8082 0.0288 -0.0660 0.2499 -0.1330 -0.0634 24 O23 2px -0.4078 0.0388 0.0175 0.0299 -0.3660 -0.0293 25 O23 2py -0.2105 -0.0216 -0.0062 -0.1049 0.0247 0.0364 26 O23 2py 0.7887 0.0609 0.0055 0.3743 -0.1483 -0.1212 27 O23 2py -0.8506 0.0397 -0.0521 -0.0486 -0.2753 -0.1080 28 N1 1s -0.0252 0.0278 -0.0266 -0.0342 2.1298 -0.0146 29 N1 2px -0.0587 0.0022 0.0065 -0.0121 0.0991 0.0064 30 N1 2px 0.1350 -0.0122 -0.0231 0.0137 0.0662 0.0299 31 N1 2py -0.0960 0.0002 -0.0056 -0.0228 0.1599 0.0143 32 N1 2py -0.1792 0.0077 0.0123 -0.0147 0.0461 -0.0198 33 N1 2pz -0.1029 0.0087 -0.0060 -0.0174 0.1162 0.0117 34 N1 2pz 0.3710 -0.0148 0.0130 0.0710 0.0609 0.0090 35 N2 2py 0.0029 0.0047 0.0020 -0.0015 -0.0058 0.0016 36 N2 2py -0.2068 -0.0097 -0.0123 -0.0169 -0.0344 -0.0358 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6802 -3.1137 -3.1100 -0.8762 -0.7863 -0.7764 -0.7522 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.2628 1.3048 1.1208 1 FE 1s -0.6131 -0.0007 0.0000 -0.0963 0.0000 0.0004 -0.0174 -0.0006 0.0000 0.0062 2 FE 1s -1.0870 0.0006 0.0001 -0.2026 0.0001 0.0010 -0.0385 -0.0013 0.0000 0.0095 3 FE 1s -0.7212 -0.0080 -0.0002 -0.1918 0.0000 0.0008 -0.0389 -0.0010 0.0000 0.0334 4 FE 1s -0.0272 0.0209 0.0006 0.1374 -0.0103 0.0027 0.5331 0.0065 0.0013 -0.1752 5 FE 1s 0.0262 0.0181 0.0009 0.2313 0.0230 -0.0075 -1.2064 -0.0040 -0.0012 0.0950 6 FE 1s 0.0003 0.0052 0.0001 -0.0995 -0.0021 0.0008 0.0762 0.0002 0.0001 -0.0107 7 FE 2px 0.0000 -0.0009 -0.1579 0.0000 -0.0188 -0.0059 -0.0003 0.0023 0.0010 0.0000 8 FE 2px 0.0000 -0.0060 -1.0475 0.0003 -0.1346 -0.0418 -0.0023 0.0169 0.0071 0.0002 9 FE 2px 0.0000 -0.0033 -0.5522 -0.0001 -0.0565 -0.0516 -0.0010 -0.0054 -0.0072 0.0000 10 FE 2px 0.0001 0.0005 -0.0013 -0.0015 0.1901 -0.0895 0.0039 -0.0868 -0.0506 -0.0014 11 FE 2px -0.0001 0.0000 0.0012 0.0020 0.1430 0.4125 0.0006 0.0825 0.0690 0.0012 12 FE 2pz 0.0000 0.1579 -0.0009 -0.0047 -0.0003 0.0001 0.0142 0.0000 0.0000 0.0010 13 FE 2pz 0.0001 1.0468 -0.0061 -0.0337 -0.0023 0.0006 0.1018 0.0000 0.0000 0.0065 14 FE 2pz -0.0005 0.5554 -0.0031 -0.0654 -0.0021 0.0008 0.0962 0.0002 -0.0001 -0.0068 15 FE 2pz 0.0053 -0.0192 -0.0009 0.3738 0.0143 -0.0050 -0.6497 -0.0043 -0.0006 0.1534 16 FE 2pz -0.0058 -0.0095 -0.0003 0.2294 0.0020 -0.0011 -0.0253 0.0002 0.0001 0.0092 17 FE 3d0 -0.0012 -0.0006 0.0000 -0.0324 0.0025 -0.0016 -0.0863 0.0259 -0.0016 -1.2530 18 FE 3d0 -0.0016 0.0054 0.0000 -0.0261 0.0007 -0.0006 -0.0215 0.0080 -0.0002 -0.4136 19 FE 3d0 -0.0040 0.0129 0.0002 -0.3196 -0.0114 0.0040 0.5044 0.0020 0.0004 -0.0839 20 FE 3d1+ -0.0001 -0.0001 -0.0018 0.0011 -0.0665 0.1249 -0.0017 -0.3735 -1.1951 -0.0065 21 FE 3d1+ 0.0000 -0.0001 -0.0019 0.0010 -0.0210 0.1281 -0.0009 -0.0992 -0.3702 -0.0016 22 FE 3d1+ -0.0001 -0.0003 -0.0026 0.0018 0.0610 0.4342 -0.0009 0.1707 0.1361 0.0032 23 FE 3d2+ 0.0000 0.0000 0.0007 -0.0013 0.0887 -0.1021 0.0010 1.1935 -0.3546 0.0247 24 FE 3d2+ -0.0007 0.0000 0.0003 -0.0021 0.0377 -0.0961 0.0006 0.3528 -0.1223 0.0082 25 FE 3d2+ 0.0002 0.0001 0.0021 -0.0008 0.0634 0.0181 0.0011 -0.0250 -0.0085 -0.0001 26 FE 4f0 0.0003 0.0005 0.0000 0.0012 0.0002 0.0012 0.0036 0.0001 0.0002 -0.0005 27 FE 4f1+ 0.0000 0.0000 -0.0010 -0.0005 -0.0007 0.0005 0.0004 0.0004 0.0003 0.0000 28 FE 4f2+ 0.0000 0.0004 0.0004 0.0007 -0.0029 -0.0001 -0.0006 0.0006 0.0002 0.0001 29 FE 4f3+ 0.0001 -0.0003 -0.0004 0.0011 -0.0001 0.0000 0.0033 0.0000 0.0000 -0.0007 30 O1 2pz -0.0005 -0.0022 -0.0037 0.1703 0.4343 -0.1541 0.2821 -0.1004 -0.0395 -0.0500 31 O1 2pz 0.0003 -0.0020 -0.0037 0.1393 0.3677 -0.0910 0.2297 -0.1003 -0.0404 -0.0443 32 O1 2pz -0.0016 0.0026 -0.0006 -0.1794 -0.0124 -0.2094 0.3564 -0.0627 -0.0526 -0.0442 33 O23 2pz -0.0014 -0.0044 0.0039 0.3486 -0.4479 0.1538 0.5360 0.1042 0.0391 -0.0952 34 O23 2pz 0.0002 -0.0036 0.0036 0.2843 -0.3793 0.0906 0.4367 0.1034 0.0398 -0.0835 35 O23 2pz -0.0032 0.0052 0.0007 -0.3563 -0.0097 0.2166 0.7083 0.0657 0.0531 -0.0847 36 N1 1s -0.0021 0.0026 -0.0015 0.1158 0.0350 0.1082 -0.1001 0.0168 0.0132 0.0079 37 N1 2px -0.0001 -0.0018 0.0009 -0.2822 -0.0755 -0.2635 0.2484 -0.0436 -0.0485 -0.0156 38 N1 2px 0.0006 -0.0011 0.0021 -0.2724 -0.1943 -0.4877 0.2685 -0.1292 -0.0996 -0.0280 39 N1 2py -0.0001 -0.0031 0.0019 -0.4884 -0.1610 -0.4659 0.4293 -0.0886 -0.0577 -0.0273 40 N1 2py 0.0010 -0.0019 0.0025 -0.4703 -0.1247 -0.4382 0.4666 -0.1130 -0.0915 -0.0464 41 N1 2pz -0.0001 -0.0023 0.0015 -0.3968 -0.1305 -0.3828 0.3340 -0.0651 -0.0576 -0.0376 42 N1 2pz 0.0018 -0.0051 0.0020 -0.4288 -0.1410 -0.4670 0.4219 -0.1264 -0.1000 -0.0272 43 N2 1s -0.0010 0.0013 0.0015 0.0571 -0.0313 -0.1099 -0.0503 -0.0170 -0.0132 0.0036 44 N2 2px 0.0002 0.0018 0.0020 0.2779 -0.1591 -0.5435 -0.2494 -0.0997 -0.0743 0.0136 45 N2 2px -0.0003 0.0012 0.0032 0.2674 -0.1861 -0.6324 -0.2709 -0.1647 -0.1294 0.0233 46 N2 2pz -0.0002 -0.0011 -0.0015 -0.1954 0.1181 0.3883 0.1681 0.0663 0.0576 -0.0175 47 N2 2pz 0.0008 -0.0027 -0.0020 -0.2112 0.1261 0.4736 0.2116 0.1276 0.1002 -0.0104 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1792 -0.1373 -0.1043 -0.0340 -0.0263 -0.0011 -0.0005 0.0700 0.0839 0.1362 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0148 0.0000 -0.0097 0.0000 -0.0052 0.0306 -0.0051 0.1693 -0.0009 0.0007 2 FE 1s -0.0296 -0.0001 -0.0169 -0.0005 0.0032 0.0679 -0.0111 0.3235 -0.0017 0.0015 3 FE 1s -0.0478 -0.0002 -0.0432 0.0017 -0.0707 0.0815 -0.0143 0.6356 -0.0037 0.0024 4 FE 1s 0.4226 0.0022 0.5196 -0.0314 0.9668 0.6231 -0.0827 -4.5256 0.0267 -0.0166 5 FE 1s -6.6691 0.0085 -7.8019 -0.1752 5.6471 -13.2295 2.1266 1.1898 -0.0627 0.1351 6 FE 1s 0.9207 0.0046 -8.2445 -0.1176 3.2732 -4.4986 0.7231 0.2798 -0.0044 0.0104 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0004 -0.0028 0.0000 -0.0139 -0.0222 8 FE 2px 0.0000 -0.0183 0.0000 -0.0068 -0.0001 -0.0031 -0.0203 -0.0001 -0.1017 -0.1626 9 FE 2px -0.0001 -0.0128 0.0000 -0.0322 -0.0013 0.0046 0.0292 -0.0003 -0.0979 -0.1016 10 FE 2px 0.0011 0.1909 -0.0002 0.6223 0.0233 -0.0995 -0.6319 0.0072 2.3631 1.6649 11 FE 2px 0.0028 4.1449 0.0022 2.3776 0.0971 -0.3098 -1.9863 0.0149 0.8810 -2.5103 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0002 0.0102 -0.0016 0.0121 -0.0001 0.0001 13 FE 2pz -0.0359 0.0000 -0.0221 0.0000 -0.0017 0.0747 -0.0120 0.0887 -0.0005 0.0008 14 FE 2pz 0.0226 -0.0001 0.0172 0.0007 -0.0118 -0.0808 0.0129 0.0338 -0.0004 0.0008 15 FE 2pz -0.3341 0.0006 -0.2452 -0.0032 0.0201 1.3978 -0.2248 -1.4524 0.0130 -0.0203 16 FE 2pz 3.2974 -0.0030 5.1130 0.0973 -3.0763 7.9133 -1.2642 -0.4209 0.0176 -0.0348 17 FE 3d0 -0.0373 0.0001 -0.0416 0.0029 -0.0842 0.0694 -0.0115 -0.0213 0.0001 0.0002 18 FE 3d0 0.0013 0.0000 -0.0084 0.0015 -0.0469 -0.0137 0.0018 -0.0277 -0.0001 0.0001 19 FE 3d0 0.5604 -0.0015 0.4756 0.0165 -0.4038 -2.2403 0.3567 0.9366 -0.0060 -0.0044 20 FE 3d1+ 0.0000 -0.0555 -0.0001 0.0579 0.0021 -0.0010 -0.0070 -0.0002 -0.0068 -0.0903 21 FE 3d1+ 0.0001 -0.0059 0.0000 0.0457 0.0018 0.0000 -0.0009 -0.0001 -0.0010 0.0457 22 FE 3d1+ -0.0007 -0.6863 -0.0005 -0.5105 -0.0201 0.0323 0.2093 0.0005 0.0762 0.0817 23 FE 3d2+ 0.0002 0.0093 0.0000 0.0963 0.0035 0.0030 0.0194 -0.0011 -0.0030 0.0653 24 FE 3d2+ 0.0000 -0.0187 0.0000 0.0341 0.0013 0.0017 0.0101 0.0028 -0.0027 0.0117 25 FE 3d2+ -0.0003 0.4678 -0.0001 0.2366 0.0122 -0.0533 -0.3536 0.0060 0.3101 -1.0697 26 FE 4f0 0.0001 -0.0001 0.0008 0.0009 0.0028 -0.0008 -0.0003 -0.0001 -0.0002 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0009 -0.0028 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0009 0.0004 0.0020 -0.0003 0.0005 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0007 0.0023 0.0002 0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0288 -0.0592 -0.0017 0.0421 0.0791 0.0447 -0.0978 0.0728 0.0538 -0.1207 31 O1 2pz -0.0432 -0.0734 -0.0083 0.0430 0.1266 0.1057 -0.1417 0.0674 0.1442 -0.2819 32 O1 2pz 0.4384 -0.5583 0.3808 -0.7150 -0.8121 -0.7932 1.1556 0.8723 -2.4629 1.0906 33 O23 2pz -0.0575 0.0593 -0.0032 -0.0513 0.1521 0.1311 0.0711 0.1449 -0.0546 0.1220 34 O23 2pz -0.0865 0.0738 -0.0164 -0.0580 0.2470 0.2696 0.0848 0.1325 -0.1450 0.2833 35 O23 2pz 0.8796 0.5523 0.7609 0.8009 -1.5373 -2.0640 -0.7229 1.7913 2.4591 -1.1221 36 N1 1s -0.0499 -0.0112 -0.0334 0.0044 0.0281 0.1086 -0.0293 0.0990 -0.0205 -0.0924 37 N1 2px 0.0052 0.1106 0.0082 -0.3599 -0.1072 -0.0323 0.3020 -0.1383 0.3176 -0.0748 38 N1 2px 0.0003 0.0173 0.0057 -1.0644 -0.3758 -0.1056 0.9392 -0.6462 1.5272 -0.0329 39 N1 2py 0.0093 -0.0935 0.0138 0.2545 -0.1496 -0.1166 0.1207 -0.2425 -0.1045 0.0327 40 N1 2py 0.0016 -0.2829 0.0090 0.8304 -0.5372 -0.3793 0.3166 -1.1298 -0.1947 0.5976 41 N1 2pz 0.1210 -0.0143 0.1822 -0.1761 0.3103 -0.3391 -0.1417 -0.0779 -0.0751 0.0955 42 N1 2pz 0.0110 -0.0967 0.1717 -0.4726 0.8928 -0.8570 -0.5128 -0.5746 -0.1893 1.0811 43 N2 1s -0.0250 0.0113 -0.0167 -0.0066 0.0135 0.0570 0.0031 0.0492 0.0202 0.0928 44 N2 2px -0.0056 -0.0254 -0.0085 0.0287 0.0910 0.1135 0.2196 0.1404 0.0670 -0.0070 45 N2 2px -0.0012 -0.2367 -0.0069 0.1478 0.3284 0.3489 0.6297 0.6539 0.5865 0.5151 46 N2 2pz 0.0605 0.0138 0.0907 0.1603 0.1626 -0.1236 0.2173 -0.0370 0.0766 -0.0968 47 N2 2pz 0.0048 0.0957 0.0844 0.4276 0.4656 -0.2770 0.6948 -0.2772 0.1992 -1.0882 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1693 0.2094 0.2654 0.3374 0.3419 0.7413 0.7869 0.9723 1.2071 1.2179 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0465 0.0465 0.0003 0.1516 0.0067 0.0000 0.0107 -0.0009 0.0042 0.1217 2 FE 1s -0.1065 0.0560 0.0004 0.2957 0.0131 -0.0004 -0.0771 -0.0012 0.0106 0.3286 3 FE 1s -0.1024 0.3273 0.0025 0.6013 0.0262 0.0028 0.4902 -0.0056 0.0102 0.2207 4 FE 1s -0.5776 -3.9286 -0.0233 -3.6146 -0.1582 -0.0249 -3.6931 0.0292 -0.0826 -2.2264 5 FE 1s -27.1647 29.5644 -0.0027 -6.0926 -0.2762 0.0738 9.9230 -0.0002 -0.1776 -5.0363 6 FE 1s -2.2208 1.3859 -0.0056 -1.0417 -0.0465 -0.0026 -0.2633 0.0012 0.0093 0.3795 7 FE 2px 0.0000 0.0001 -0.0093 0.0015 -0.0332 -0.0261 0.0002 0.0059 -0.0046 0.0001 8 FE 2px -0.0003 0.0004 -0.0685 0.0110 -0.2454 -0.1969 0.0015 0.0444 -0.0352 0.0011 9 FE 2px 0.0002 0.0004 -0.0827 0.0100 -0.2199 0.1112 -0.0009 -0.0064 0.0792 -0.0027 10 FE 2px -0.0037 -0.0062 1.6402 -0.2057 4.5247 -0.8289 0.0059 -0.4839 -0.4636 0.0153 11 FE 2px -0.0120 0.0011 0.8808 -0.0859 1.8391 1.2165 -0.0087 0.0826 0.3798 -0.0114 12 FE 2pz -0.0113 0.0122 -0.0001 -0.0245 -0.0011 -0.0003 -0.0400 0.0002 -0.0002 -0.0060 13 FE 2pz -0.0824 0.0895 -0.0008 -0.1803 -0.0081 -0.0022 -0.3016 0.0014 -0.0018 -0.0455 14 FE 2pz -0.1576 0.0337 -0.0015 -0.2914 -0.0128 0.0007 0.0879 0.0006 -0.0061 -0.1698 15 FE 2pz 4.8111 0.7438 0.0415 6.8689 0.3026 0.0139 1.9412 -0.0270 0.1339 3.7585 16 FE 2pz 7.3741 -6.6828 0.0053 2.0757 0.0930 -0.0031 -0.5389 -0.0032 0.0245 0.5554 17 FE 3d0 0.0221 0.1172 -0.0004 -0.2058 -0.0092 -0.0013 -0.1431 -0.0017 0.0244 0.6984 18 FE 3d0 -0.0152 0.1565 0.0010 -0.0461 -0.0019 0.0030 0.2825 0.0076 -0.0687 -1.9454 19 FE 3d0 -2.4950 -8.2292 -0.0382 -2.1184 -0.0914 -0.0306 -3.9668 0.0081 0.0163 0.3674 20 FE 3d1+ 0.0001 0.0004 -0.1264 -0.0005 0.0087 0.2452 -0.0026 -0.3594 -0.7492 0.0235 21 FE 3d1+ 0.0003 0.0001 -0.0775 -0.0032 0.0947 -0.8013 0.0075 0.7827 1.6787 -0.0534 22 FE 3d1+ -0.0065 -0.0102 3.0845 0.1905 -4.6699 1.6153 -0.0141 -1.3001 -0.5747 0.0134 23 FE 3d2+ 0.0008 0.0001 -0.1496 -0.0015 0.0179 -0.1431 -0.0005 -0.7614 0.3323 -0.0138 24 FE 3d2+ -0.0003 0.0008 -0.1796 0.0048 0.0006 0.4784 -0.0001 1.6288 -0.7215 0.0296 25 FE 3d2+ -0.0149 -0.0128 5.0035 -0.0408 0.3338 0.0663 -0.0040 -2.0093 -0.0792 -0.0042 26 FE 4f0 -0.0036 -0.0040 0.0000 -0.0034 -0.0009 0.0003 -0.0037 0.0001 0.0000 -0.0178 27 FE 4f1+ 0.0008 -0.0002 0.0015 0.0004 -0.0063 0.0012 -0.0003 0.0020 0.0096 -0.0001 28 FE 4f2+ -0.0003 0.0002 0.0023 0.0002 0.0064 -0.0019 0.0003 -0.0005 -0.0048 0.0002 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 0.0006 -0.0003 0.0003 0.0003 0.0004 0.0099 30 O1 2pz -0.0836 -0.0021 -0.0804 0.1541 -0.1525 -0.0605 0.0100 -0.0827 0.1982 -0.1347 31 O1 2pz -0.2009 -0.0292 -0.2147 0.3725 -0.4972 -0.0475 0.1865 0.0366 0.2350 0.3079 32 O1 2pz 1.9536 -4.2202 -2.2026 -0.2615 -0.3260 -0.5623 -2.2317 0.7509 0.0450 0.4911 33 O23 2pz -0.1664 -0.0054 0.0817 0.2873 0.1721 0.0607 0.0193 0.0815 -0.2114 -0.2497 34 O23 2pz -0.3998 -0.0612 0.2166 0.6754 0.5428 0.0515 0.3720 -0.0413 -0.2002 0.6406 35 O23 2pz 3.8680 -8.4520 2.1767 -0.5970 0.2924 0.5102 -4.4788 -0.7425 0.0042 0.9747 36 N1 1s 0.0376 -0.0387 0.0047 -0.0355 0.0774 -0.1276 -0.1542 0.0006 -0.0254 -0.0144 37 N1 2px -0.0152 -0.1311 -0.1298 -0.1380 0.1027 0.0396 0.5694 0.1663 0.1982 0.2671 38 N1 2px 0.0174 -1.3020 -2.2715 0.5335 0.4153 -1.1047 -1.0722 0.4264 0.1319 0.1600 39 N1 2py -0.0262 -0.2293 0.1384 -0.2329 -0.0002 0.7233 0.9798 -0.2741 0.3082 0.4609 40 N1 2py 0.0203 -2.2781 2.3897 0.9420 -0.3617 -0.7470 -1.8670 -0.5832 -0.1559 0.2881 41 N1 2pz 0.2401 0.0115 -0.0931 -0.1678 0.0958 0.5046 0.5563 0.1391 0.2941 -0.6987 42 N1 2pz 2.3496 1.9891 -0.9582 0.4496 0.8670 -1.0339 -0.9020 0.1461 -0.0826 0.5039 43 N2 1s 0.0192 -0.0196 -0.0050 -0.0125 -0.0796 0.1260 -0.0785 0.0000 0.0245 -0.0084 44 N2 2px 0.0152 0.1320 0.0578 0.1302 0.0686 0.6337 -0.5742 -0.1504 0.3423 -0.2818 45 N2 2px -0.0141 1.3071 0.9360 -0.5373 -0.1785 -1.1752 1.0888 -0.2955 -0.0895 -0.1648 46 N2 2pz 0.1195 0.0057 0.0927 -0.0773 -0.1065 -0.4980 0.2838 -0.1395 -0.3220 -0.3320 47 N2 2pz 1.1677 0.9932 0.9796 0.2733 -0.8356 1.0236 -0.4633 -0.1427 0.0976 0.2444 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 1.2813 1.2935 1.2986 1.4504 1.4836 2.3119 2.3641 3.1368 5.0844 5.0995 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0020 -0.0705 -0.0039 -0.0153 0.0004 0.1207 0.0004 1.0196 -0.0005 0.0337 2 FE 1s -0.0046 -0.1627 -0.0090 0.0177 -0.0005 0.4701 0.0014 4.5248 -0.0022 0.1662 3 FE 1s -0.0076 -0.2643 -0.0148 -0.3358 0.0085 -0.3383 -0.0011 -5.0586 0.0022 -0.2241 4 FE 1s 0.0349 1.1891 0.0652 1.8099 -0.0438 -0.6968 -0.0013 6.4393 -0.0011 0.4203 5 FE 1s 0.0959 3.2916 0.1734 -8.0977 0.1723 -10.1896 -0.0227 -3.7765 0.0009 0.4490 6 FE 1s 0.0220 0.8335 0.0483 -0.2806 0.0050 -0.9565 -0.0020 0.2504 -0.0011 0.0632 7 FE 2px -0.0026 0.0003 -0.0041 -0.0001 -0.0060 -0.0005 0.2337 0.0000 0.0019 0.0017 8 FE 2px -0.0203 0.0022 -0.0314 -0.0008 -0.0477 -0.0039 1.8825 -0.0001 0.0181 0.0167 9 FE 2px 0.0298 -0.0037 0.0589 0.0040 0.1884 0.0048 -2.3478 0.0003 -0.0307 -0.0352 10 FE 2px -0.0368 0.0088 -0.2165 -0.0616 -2.7823 -0.0055 2.8319 -0.0006 0.0738 0.2099 11 FE 2px -0.5684 0.0416 -0.4426 0.0050 0.2143 -0.0016 0.8318 -0.0002 0.0107 -0.0109 12 FE 2pz 0.0000 -0.0010 -0.0001 -0.0385 0.0009 0.2277 0.0005 -0.0330 -0.0001 -0.0024 13 FE 2pz 0.0001 -0.0080 -0.0010 -0.2987 0.0069 1.8297 0.0037 -0.2743 -0.0006 -0.0224 14 FE 2pz 0.0039 0.1491 0.0086 0.2515 -0.0060 -2.2829 -0.0047 0.5330 0.0008 0.0518 15 FE 2pz -0.0569 -1.9807 -0.1080 -1.0494 0.0277 3.7901 0.0083 -4.2321 -0.0067 -0.4514 16 FE 2pz -0.0464 -1.7014 -0.0954 1.5197 -0.0309 3.0714 0.0067 0.2259 0.0018 -0.1704 17 FE 3d0 -0.0113 -0.4030 -0.0216 0.3339 -0.0067 0.0348 0.0001 -0.1434 0.0005 -0.0240 18 FE 3d0 0.0321 1.1240 0.0601 -0.8966 0.0176 -0.2913 -0.0006 0.6957 -0.0013 0.0941 19 FE 3d0 -0.0418 -1.5806 -0.0898 1.4696 -0.0310 -0.8019 -0.0018 1.9684 0.0002 0.1343 20 FE 3d1+ -0.1511 0.0026 -0.0138 -0.0016 -0.0750 0.0000 0.0236 -0.0002 0.0087 0.0070 21 FE 3d1+ 0.4468 -0.0142 0.1393 0.0124 0.5756 0.0002 -0.1076 0.0004 -0.0167 -0.0344 22 FE 3d1+ -1.7009 0.0253 0.3396 0.0300 1.4626 0.0023 -1.1130 0.0004 -0.0503 -0.0985 23 FE 3d2+ -0.1426 0.0021 0.0653 0.0015 0.1298 0.0001 0.0100 0.0004 0.0005 -0.0045 24 FE 3d2+ 0.3051 0.0023 -0.2575 -0.0103 -0.6025 -0.0001 -0.0253 -0.0007 -0.0025 0.0218 25 FE 3d2+ -1.9656 0.0400 0.1971 -0.0160 -0.5555 -0.0011 0.6545 0.0004 -0.0007 0.0483 26 FE 4f0 -0.0002 0.0088 0.0000 -0.0296 0.0010 -0.0251 0.0003 0.0480 0.0275 -0.6983 27 FE 4f1+ 0.0021 0.0005 -0.0028 0.0006 0.0030 0.0006 -0.0132 0.0008 1.3480 0.2665 28 FE 4f2+ 0.0008 -0.0006 -0.0009 -0.0004 -0.0296 0.0010 0.0087 0.0003 0.4251 -0.8714 29 FE 4f3+ 0.0008 -0.0063 0.0001 -0.0232 0.0007 -0.0041 0.0003 -0.0312 0.0368 0.8235 30 O1 2pz -0.0727 0.1908 -0.1267 0.5285 -0.8255 0.1074 -0.0312 0.0262 -0.0070 0.0252 31 O1 2pz 0.1635 -0.4723 0.3002 -0.9228 1.7268 -0.1311 -0.1934 -0.3962 0.0017 -0.1104 32 O1 2pz 0.6600 -0.0483 -0.5500 1.4067 -0.4797 0.4494 -0.7606 0.7893 -0.0062 0.0162 33 O23 2pz 0.0861 0.3522 0.1596 1.1110 0.7889 0.2144 0.0318 0.0526 0.0092 -0.0146 34 O23 2pz -0.1985 -0.8822 -0.3803 -1.9568 -1.6615 -0.2631 0.1926 -0.7934 -0.0071 0.0167 35 O23 2pz -0.6682 -0.1377 0.5456 2.8375 0.3870 0.8943 0.7637 1.5791 0.0072 0.0078 36 N1 1s 0.0137 0.0302 0.0174 0.0012 -0.0102 0.0112 -0.0001 -0.0107 -0.0074 -0.0874 37 N1 2px -1.0727 0.4092 -1.3400 -0.0147 0.3501 0.1221 -0.0033 -0.0083 -0.0009 -0.0156 38 N1 2px 1.6480 -0.5663 1.3218 0.1591 0.1149 0.1318 -0.1328 0.2532 0.0057 -0.0004 39 N1 2py 1.0527 0.4902 0.1385 -0.0422 -0.0671 0.2113 0.1181 -0.0144 -0.0053 -0.0156 40 N1 2py -1.3776 -0.7389 -0.0136 0.2635 -0.3093 0.2279 0.0667 0.4382 0.0050 0.0351 41 N1 2pz -0.6582 -1.2222 0.5693 0.2417 -0.0263 0.1522 0.0753 0.0093 0.0007 -0.0099 42 N1 2pz 0.9435 1.8985 -0.4154 0.2006 -0.3824 0.1148 0.1701 0.3300 0.0059 0.0309 43 N2 1s -0.0124 0.0171 -0.0148 0.0010 0.0102 0.0055 0.0001 -0.0052 0.0172 -0.0112 44 N2 2px 0.3524 -0.2758 -0.6042 0.0268 0.1163 -0.1224 0.0998 0.0083 -0.0056 0.0008 45 N2 2px -0.3335 0.4138 0.7256 -0.1630 -0.2015 -0.1315 -0.0095 -0.2527 0.0118 0.0195 46 N2 2pz 0.6120 -0.5817 -0.6747 0.1235 0.0201 0.0763 -0.0749 0.0046 0.0003 0.0002 47 N2 2pz -0.8699 0.9397 0.5805 0.1107 0.3724 0.0579 -0.1695 0.1651 -0.0084 -0.0333 Orbital 41 42 43 44 45 46 47 Energy 5.1005 5.1065 5.5245 5.6059 40.2878 40.3075 56.3889 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0266 -0.0131 0.0285 -0.0006 0.0032 -0.0001 2.4046 2 FE 1s -0.1317 -0.0612 0.1575 -0.0034 -0.0387 0.0003 2.3551 3 FE 1s 0.1794 0.0675 -0.2708 0.0053 0.0844 -0.0007 -1.4120 4 FE 1s -0.3371 -0.1066 0.9806 -0.0162 -0.3075 0.0026 1.2404 5 FE 1s -0.3265 -0.7440 -2.7663 0.0298 -1.6024 0.0135 -1.0805 6 FE 1s -0.0479 -0.0784 -0.0972 0.0004 -0.1727 0.0014 0.0269 7 FE 2px 0.0022 0.0000 0.0000 -0.0014 0.0148 1.7592 0.0000 8 FE 2px 0.0206 0.0009 -0.0005 -0.0145 0.0095 1.1288 0.0000 9 FE 2px -0.0419 -0.0030 0.0007 0.0065 -0.0051 -0.6053 0.0000 10 FE 2px 0.2469 0.0221 0.0030 0.4776 0.0044 0.5188 0.0000 11 FE 2px -0.0194 -0.0052 0.0061 0.4400 0.0012 0.1409 0.0000 12 FE 2pz 0.0017 0.0031 -0.0160 0.0002 1.7585 -0.0148 -0.0145 13 FE 2pz 0.0156 0.0280 -0.1526 0.0023 1.1257 -0.0094 -0.0262 14 FE 2pz -0.0366 -0.0514 0.2835 -0.0043 -0.6048 0.0051 0.0606 15 FE 2pz 0.3515 0.1778 -1.4768 0.0233 0.8069 -0.0068 -0.6982 16 FE 2pz 0.1291 0.2278 0.6327 -0.0059 0.5105 -0.0043 0.1351 17 FE 3d0 0.0167 0.0303 -0.0387 0.0008 0.0060 0.0000 -0.0175 18 FE 3d0 -0.0674 -0.1007 0.1823 -0.0036 -0.0548 0.0005 0.1008 19 FE 3d0 -0.0993 -0.0751 0.8280 -0.0123 -0.2049 0.0017 0.4026 20 FE 3d1+ 0.0085 0.0010 -0.0002 -0.0029 0.0000 0.0033 0.0000 21 FE 3d1+ -0.0407 -0.0053 0.0013 0.0571 -0.0001 -0.0175 0.0000 22 FE 3d1+ -0.1189 -0.0039 -0.0113 -0.9858 -0.0017 -0.2073 0.0000 23 FE 3d2+ -0.0056 -0.0008 0.0001 -0.0019 0.0000 0.0002 0.0000 24 FE 3d2+ 0.0270 0.0033 -0.0006 -0.0192 0.0000 -0.0010 0.0000 25 FE 3d2+ 0.0469 0.0075 0.0023 0.2126 0.0010 0.1178 0.0000 26 FE 4f0 0.4677 1.1322 -0.1055 0.0135 0.0037 0.0000 -0.0038 27 FE 4f1+ 0.3336 -0.0073 -0.0074 0.0349 0.0000 0.0020 0.0000 28 FE 4f2+ -1.0222 -0.1239 0.0107 -0.0476 0.0000 -0.0017 0.0000 29 FE 4f3+ -0.7878 0.8367 0.0268 -0.0010 -0.0006 0.0001 0.0028 30 O1 2pz 0.0190 0.0326 -0.0017 0.0129 0.0056 -0.0011 0.0049 31 O1 2pz -0.0597 -0.0747 -0.0637 -0.0711 0.0068 -0.0395 -0.0710 32 O1 2pz 0.0025 0.0609 0.4654 -0.0752 0.0403 -0.1321 0.1757 33 O23 2pz -0.0375 0.0559 -0.0030 -0.0124 0.0113 0.0010 0.0098 34 O23 2pz 0.1583 -0.1183 -0.1278 0.0730 0.0146 0.0393 -0.1419 35 O23 2pz -0.0330 0.1176 0.9340 0.0573 0.0839 0.1310 0.3514 36 N1 1s 0.0320 0.0678 1.7112 1.2010 -0.0268 -0.0012 0.0080 37 N1 2px -0.0050 0.0082 0.0826 0.0325 0.0088 0.0011 0.0000 38 N1 2px 0.0017 -0.0152 -0.0215 0.1852 0.0244 -0.0222 0.0615 39 N1 2py 0.0066 0.0155 0.1435 0.1117 0.0152 0.0090 -0.0001 40 N1 2py 0.0259 -0.0175 -0.0426 -0.1006 0.0427 0.0205 0.1065 41 N1 2pz 0.0001 0.0176 0.1141 0.0838 0.0103 0.0057 0.0020 42 N1 2pz 0.0361 0.0249 -0.0497 0.0821 0.0192 0.0379 0.0575 43 N2 1s 0.0700 0.0505 0.8307 -1.2331 -0.0134 0.0016 0.0040 44 N2 2px -0.0146 -0.0108 -0.0804 0.1160 -0.0087 0.0086 0.0000 45 N2 2px 0.0297 0.0167 0.0233 0.0049 -0.0245 0.0073 -0.0615 46 N2 2pz 0.0072 0.0101 0.0553 -0.0859 0.0051 -0.0058 0.0010 47 N2 2pz -0.0431 0.0076 -0.0256 -0.0810 0.0091 -0.0381 0.0288 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1115 -0.7868 -0.7740 0.0000 0.0000 -0.1377 -0.0343 -0.0010 0.0112 0.0834 Occ. No. 2.0000 2.0000 2.0000 1.0276 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.1580 0.0195 -0.0034 -0.0010 -0.0022 -0.0025 -0.0010 -0.0028 0.0000 0.0140 2 FE 2py 1.0481 0.1394 -0.0241 -0.0071 -0.0161 -0.0185 -0.0074 -0.0208 -0.0002 0.1029 3 FE 2py 0.5517 0.0624 -0.0441 0.0080 0.0062 -0.0127 -0.0322 0.0298 -0.0007 0.0981 4 FE 2py 0.0005 -0.1806 -0.1102 0.0457 0.0755 0.1937 0.6228 -0.6434 0.0158 -2.3741 5 FE 2py -0.0014 -0.1952 0.3925 -0.0619 -0.0798 4.1386 2.3651 -2.0390 0.0282 -0.8642 6 FE 3d2- 0.0007 0.0680 0.1015 -0.3890 1.2085 -0.0077 -0.0854 -0.0162 -0.0002 -0.0027 7 FE 3d2- 0.0003 0.0243 0.0996 -0.1190 0.3089 0.0194 -0.0297 -0.0087 -0.0002 -0.0029 8 FE 3d2- 0.0023 0.0665 -0.0100 0.0031 -0.0310 -0.4690 -0.2278 0.3603 -0.0020 0.3105 9 FE 3d1- 0.0013 0.0476 0.1237 1.2081 0.4065 -0.0476 0.0508 -0.0064 0.0003 0.0076 10 FE 3d1- 0.0016 0.0048 0.1311 0.3256 0.0910 -0.0025 0.0425 -0.0008 0.0003 0.0013 11 FE 3d1- 0.0029 -0.1156 0.4219 -0.1307 -0.1485 -0.6868 -0.5170 0.2168 -0.0059 -0.0786 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0009 -0.0005 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0005 0.0001 0.0009 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0005 0.0000 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0066 0.7198 0.3649 -0.0642 -0.1663 0.1012 -0.0782 0.1562 -0.0022 0.0915 16 O23 2pz -0.0064 0.6182 0.2416 -0.0622 -0.1628 0.1267 -0.0829 0.2163 -0.0030 0.2457 17 O23 2pz -0.0015 -0.0586 0.3623 -0.0838 -0.0944 0.9586 1.2792 -1.7922 0.0297 -4.2546 18 N1 1s 0.0026 -0.0803 0.1807 -0.0215 -0.0281 -0.0203 0.0102 -0.0213 0.0001 0.0361 19 N1 2px -0.0019 0.2099 -0.4485 0.0558 0.0845 -0.0922 0.2500 0.0948 -0.4468 0.1043 20 N1 2px -0.0027 0.1699 -0.4249 0.0787 0.1057 -0.2804 0.8113 0.2323 -1.4976 0.1929 21 N1 2py -0.0031 0.3451 -0.7727 0.1079 0.1408 0.0057 -0.0751 0.4150 0.2532 -0.1962 22 N1 2py -0.0050 0.4448 -0.9520 0.1816 0.2394 -0.3031 -0.1360 1.2184 0.8528 -1.2977 23 N1 2pz -0.0027 0.2958 -0.6378 0.0927 0.1109 -0.0222 -0.2903 -0.3333 0.0031 0.1304 24 N1 2pz -0.0037 0.3299 -0.7794 0.1554 0.1986 -0.1618 -0.7741 -1.1007 0.0129 0.3304 25 N2 2py 0.0001 -0.0091 0.0018 0.0057 -0.0027 0.0819 -0.2508 0.1160 -0.2598 -0.1896 26 N2 2py -0.0003 0.0758 -0.1086 0.0226 0.0283 0.0885 -0.7606 0.3768 -0.8701 -0.8208 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.1352 0.2645 0.3407 0.7403 0.9709 1.2048 1.2527 1.2813 1.2984 1.4827 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0222 0.0093 0.0333 -0.0261 -0.0059 -0.0047 0.0000 -0.0025 0.0042 0.0060 2 FE 2py 0.1630 0.0682 0.2459 -0.1969 -0.0443 -0.0359 0.0004 -0.0193 0.0323 0.0476 3 FE 2py 0.1011 0.0823 0.2185 0.1118 0.0062 0.0798 -0.0006 0.0277 -0.0604 -0.1884 4 FE 2py -1.6684 -1.6381 -4.5199 -0.8334 0.4862 -0.4618 0.0007 -0.0304 0.2210 2.7826 5 FE 2py 2.5118 -0.8851 -1.8461 1.2156 -0.0858 0.3770 0.0095 -0.5540 0.4635 -0.2156 6 FE 3d2- 0.0582 -0.1372 0.0162 0.1372 -0.7335 -0.3235 -0.0015 0.1415 0.0589 0.1277 7 FE 3d2- 0.0083 -0.1738 -0.0005 -0.4793 1.6344 0.7287 0.0028 -0.3167 -0.2478 -0.6038 8 FE 3d2- -1.0653 5.0011 0.3366 -0.0688 -2.0186 0.0815 -0.0213 1.9713 0.1277 -0.5534 9 FE 3d1- 0.0824 0.1165 -0.0075 0.2368 0.3500 -0.7252 0.0014 -0.1430 0.0182 0.0736 10 FE 3d1- -0.0495 0.0720 -0.0924 -0.8083 -0.7929 1.6833 -0.0051 0.4348 -0.1542 -0.5755 11 FE 3d1- -0.0688 -3.0783 4.6718 1.6258 1.3082 -0.5822 0.0178 -1.7071 -0.2823 -1.4644 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0012 -0.0009 -0.0008 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0003 0.0050 -0.0003 -0.0011 -0.0016 -0.0297 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0023 0.0090 0.0000 0.0022 0.0020 -0.0029 15 O23 2pz -0.2082 -0.1405 -0.2757 0.1072 -0.1442 -0.3557 -0.0027 0.1285 -0.2449 -1.4081 16 O23 2pz -0.4896 -0.3732 -0.8871 0.0873 0.0664 -0.3924 0.0057 -0.2850 0.5807 2.9534 17 O23 2pz 1.9228 -3.7966 -0.5477 0.9454 1.2990 -0.0511 0.0080 -1.1786 -0.9115 -0.7781 18 N1 1s 0.1604 -0.0087 -0.1368 -0.2187 -0.0001 -0.0440 -0.0005 0.0213 -0.0278 0.0178 19 N1 2px -0.0369 -0.1406 -0.0107 0.7144 0.2699 0.3052 -1.4139 1.0190 -0.1361 0.0679 20 N1 2px -0.6117 -2.3907 0.4070 -0.7326 0.5909 -0.1717 1.0139 -1.3464 0.0118 0.3030 21 N1 2py 0.0338 -0.0333 -0.1209 0.8588 0.1443 0.5368 0.8156 0.1698 1.2264 -0.2738 22 N1 2py -0.6675 -0.4883 0.0798 -1.9466 0.2542 -0.0628 -0.5861 0.0383 -1.3840 0.2346 23 N1 2pz -0.1709 0.1604 -0.1793 0.8635 -0.2435 0.5421 0.0066 -1.1265 -1.0696 0.0379 24 N1 2pz -1.8908 1.6845 -1.4608 -1.7836 -0.2490 -0.1517 -0.0130 1.5796 0.8569 0.6513 25 N2 2py 0.0480 0.1055 -0.0514 -0.1887 -0.1612 0.0053 -0.7960 -0.8246 0.7455 -0.1963 26 N2 2py 0.1936 1.8274 -0.3129 -0.3393 -0.3851 0.1165 0.5589 1.2041 -0.7123 -0.1446 Orbital 21 22 23 24 25 26 Energy 2.3589 5.0845 5.0901 5.1042 5.6050 40.3017 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.2337 0.0019 -0.0011 0.0028 -0.0014 1.7593 2 FE 2py -1.8820 0.0175 -0.0106 0.0262 -0.0145 1.1287 3 FE 2py 2.3480 -0.0264 0.0188 -0.0537 0.0065 -0.6053 4 FE 2py -2.8344 0.0744 -0.0429 0.3228 0.4773 0.5189 5 FE 2py -0.8327 0.0015 -0.0166 -0.0215 0.4401 0.1409 6 FE 3d2- 0.0097 -0.0001 0.0008 0.0069 0.0019 -0.0002 7 FE 3d2- -0.0254 0.0002 -0.0038 -0.0354 0.0192 0.0010 8 FE 3d2- 0.6553 0.0027 0.0124 -0.0660 -0.2126 -0.1178 9 FE 3d1- -0.0243 0.0068 -0.0047 0.0105 -0.0029 0.0033 10 FE 3d1- 0.1078 -0.0152 0.0098 -0.0529 0.0572 -0.0175 11 FE 3d1- 1.1141 -0.0503 0.0196 -0.1555 -0.9858 -0.2073 12 FE 4f3- -0.0009 0.8139 1.1553 -0.0535 0.0046 0.0000 13 FE 4f2- 0.0086 -0.2850 0.2635 1.3601 0.0456 0.0016 14 FE 4f1- 0.0135 1.1208 -0.7719 0.3840 0.0338 0.0020 15 O23 2pz -0.0544 0.0079 -0.0090 -0.0582 -0.0220 0.0019 16 O23 2pz -0.3348 0.0061 0.0076 0.2125 0.1240 0.0683 17 O23 2pz -1.3205 -0.0022 -0.0255 -0.0293 0.1199 0.2282 18 N1 1s 0.0003 -0.0262 0.0068 -0.0689 2.1176 -0.0025 19 N1 2px -0.1179 -0.0003 0.0093 -0.0049 0.1135 0.0091 20 N1 2px -0.0662 -0.0063 -0.0270 0.0417 -0.1011 0.0209 21 N1 2py -0.1325 -0.0092 0.0001 -0.0182 0.1645 0.0117 22 N1 2py 0.0566 0.0221 0.0026 0.0443 0.0684 0.0022 23 N1 2pz -0.1303 -0.0011 -0.0014 -0.0105 0.1476 0.0100 24 N1 2pz -0.2941 0.0210 0.0014 0.0925 0.1410 0.0659 25 N2 2py 0.0358 0.0033 0.0027 -0.0056 -0.0160 -0.0021 26 N2 2py 0.0857 -0.0071 -0.0082 -0.0115 0.1216 -0.0170 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4871 0.4775 0.9549 1.8264 3.6552 0.1253 0.0626 2px 4.2678 0.0000 0.0000 1.5258 3.6428 1.1583 2.4130 2pz 4.7704 0.0000 0.0000 1.6676 3.3292 2.4552 1.2271 3d0 1.9716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2738 0.0000 0.0000 1.9191 3.2539 3.5970 -0.0344 3d2- 2.1340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7433 0.4775 0.9549 6.9390 13.8811 7.3359 3.6683 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01360953 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01247569 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.53890497 0.00000000 0.00000000 -214.30113952 0.00000000 -452.68442004 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.49277597 0.00000000 0.00000000 -30.26336793 0.00000000 4.11337833 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.95387480 0.00000000 0.00000000 119.31052299 0.00000000 -238.26439779 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.41778117 0.00000000 0.00000000 -17.07366911 0.00000000 34.49145028 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.48321244 -0.00037693 0.60766037 0.00661479 0.10976253 0.76437644 symmetry species 2 0.54731923 0.00080196 0.55232679 symmetry species 3 0.39451906 0.28062681 0.04112915 -0.01236574 0.01578767 0.51247027 symmetry species 4 0.54713717 0.00067676 0.54984907 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0006 0.0043 0.0073 0.0042 0.0071 0.0006 0.0003 2px 0.0011 0.0000 0.0000 0.0068 0.0180 0.0078 0.0143 2pz -0.0031 0.0000 0.0000 0.0101 0.0247 0.0134 0.0082 3d0 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.7178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0006 0.0000 0.0000 0.0056 0.0123 0.0191 0.0003 3d2- 1.0707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.0558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.8357 0.0043 0.0073 0.0266 0.0621 0.0409 0.0231 Total electronic charge= 5.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4863 0.4775 0.9552 1.8264 3.6553 0.1254 0.0626 2px 4.2680 0.0000 0.0000 1.5259 3.6401 1.1570 2.4128 2pz 4.7655 0.0000 0.0000 1.6700 3.3346 2.4556 1.2264 3d0 2.9645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2738 0.0000 0.0000 1.9191 3.2525 3.5971 -0.0344 3d2- 2.1342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7411 0.4775 0.9552 6.9414 13.8824 7.3351 3.6673 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00245171 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00131787 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.28223958 0.00000000 0.00000000 -214.24640789 0.00000000 -453.07541464 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.23611058 0.00000000 0.00000000 -30.20863631 0.00000000 3.72238372 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.37867169 0.00000000 0.00000000 119.43241922 0.00000000 -238.81109091 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.99298429 0.00000000 0.00000000 -16.95177288 0.00000000 33.94475717 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.65056925 -0.00230668 0.57199919 -0.00380775 -0.00350625 0.58328806 symmetry species 2 0.56972326 0.00395513 0.58280528 symmetry species 3 0.57217851 0.00345229 0.56879473 0.02069937 -0.01324721 -0.24597584 symmetry species 4 0.57392433 0.00362990 0.57269322 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 0.0001 0.0046 0.0079 0.0042 0.0074 0.0006 0.0003 2px 0.0009 0.0000 0.0000 0.0072 0.0143 0.0078 0.0166 2pz 0.0017 0.0000 0.0000 0.0125 0.0219 0.0128 0.0074 3d0 0.4028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.1058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0006 0.0000 0.0000 0.0059 0.0129 0.0215 0.0003 3d2- 1.1124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.1131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.8340 0.0046 0.0079 0.0298 0.0565 0.0426 0.0246 Total electronic charge= 5.000000 Mulliken population Analysis for root number: 3 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4871 0.4786 0.9554 1.8277 3.6558 0.1255 0.0628 2px 4.2687 0.0000 0.0000 1.5276 3.6405 1.1599 2.4277 2pz 4.7704 0.0000 0.0000 1.6847 3.3378 2.4574 1.2313 3d0 1.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2738 0.0000 0.0000 1.9191 3.2528 3.6026 -0.0344 3d2- 2.1339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.6871 0.4786 0.9554 6.9591 13.8870 7.3454 3.6874 Total electronic charge= 63.000000 Expectation values of various properties for root number: 3 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01599477 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01486093 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.14287001 0.00000000 0.00000000 -214.45509807 0.00000000 -453.27521560 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.09674101 0.00000000 0.00000000 -30.41732648 0.00000000 3.52258277 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.72228682 0.00000000 0.00000000 119.75394473 0.00000000 -238.47623156 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.64936915 0.00000000 0.00000000 -16.63024736 0.00000000 34.27961652 Spin density matrix for root number: 3 -------------------------------------- symmetry species 1 0.48606943 0.00255212 0.73704404 -0.00195759 -0.11034417 0.62113721 symmetry species 2 0.55260454 0.00127450 0.55724919 symmetry species 3 0.02307101 -0.27929595 0.39918409 -0.00750974 -0.00350024 0.51718273 symmetry species 4 0.55152119 0.00142296 0.55493657 Mulliken spin population Analysis for root number: 3 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0006 0.0059 0.0081 0.0056 0.0078 0.0005 0.0002 2px 0.0006 0.0000 0.0000 0.0093 0.0138 0.0040 0.0111 2pz -0.0031 0.0000 0.0000 0.0032 0.0215 0.0116 0.0046 3d0 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.6640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0475 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0006 0.0000 0.0000 0.0057 0.0142 0.0200 0.0003 3d2- 1.0799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.0656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.8526 0.0059 0.0081 0.0238 0.0573 0.0362 0.0163 Total electronic charge= 5.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.24 0.00 - Input processing : 0.16 0.00 - Create GUGA tables : 0.02 0.00 - Create determinant tables : 0.06 0.00 2) Wave function optimization : 1352.41 0.95 - transformation section : 1064.23 0.75 . AO=>MO integral transformation : 318.66 0.22 . Fock-matrix generation : 260.51 0.18 - CI optimization : 276.77 0.19 . construct Hdiag : 0.14 0.00 . construct Hsel : 46.98 0.03 . Davidson diagonalization : 214.81 0.15 .. sigma vector generation : 170.75 0.12 .. HCSCE : 2.12 0.00 .. page_in/page_out : 22.73 0.02 . density matrix generation : 14.03 0.01 - orbital optimization : 11.33 0.01 3) Output section : 70.51 0.05 - Create/update the file RELAX : 63.85 0.04 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 6.66 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 1423.16 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 180.57 14.00 2527.98 17.00 3069.70 15 JOBIPH 747.61 136.00 1526.18 344.00 4169.76 20 JOBOLD 78.29 27.00 78.23 0.00 0.00 27 TEMP02 290.88 168.00 1809.94 63.00 678.73 32 RELAX 132.09 1.00 0.43 21.00 138.59 33 COMFILE 2842.51 14.00 2836.73 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 19211.00 4917776.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19575.00 4926646.39 445.00 8056.77 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Tue Feb 4 09:54:51 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 52+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/52+/molcas/52+.OneInt Making symbolic link JOBIPH /work1/yannick/Fer/C2V/52+/molcas/52+.JobIph Making symbolic link JOBMIX /work1/yannick/Fer/C2V/52+/molcas/52+.JobMix Making symbolic link PT2ORB /work1/yannick/Fer/C2V/52+/molcas/52+.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fer/C2V/52+/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fer/C2V/52+/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fer/C2V/52+/molcas/52+.ComFile Making symbolic link ORDINT /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/52+/molcas/52+.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fer/C2V/52+/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fer/C2V/52+/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/52+/molcas/52+.molcas_info Existing file returncode --- Start Module: caspt2 at Tue Feb 4 09:54:51 CET 2003 Input File: yannick.temp_interpret.18630 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Tue Feb 4 2003 at 09:54:51 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Tue Feb 4 09:45:50 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 2.5 State symmetry 1 Number of configuration state fnc. 1245 Number of root(s) available 3 This is a MULTISTATE CASSCF reference Number of CI roots used 3 These are: 1 2 3 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 475000 Total, for PRPCTL : 1301179 ---------------------------------------------------------------------------- ---- Available workspace now: 33520316 Approximate needs (provisional guess only): Needed for POLY3: 549030 MKRHS: 452850 SIGMA: 799688 PRPCTL: 1301179 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6795 -3.1201 -3.1068 -1.5541 -1.5374 -0.9706 -0.9136 -0.8244 -0.7975 -0.7499 1 FE 1s 0.6128 -0.0011 0.0001 -0.0390 0.0070 -0.0812 -0.0046 -0.0535 -0.0013 0.0004 2 FE 1s 1.0863 -0.0028 0.0003 -0.0810 0.0145 -0.1746 -0.0098 -0.0966 -0.0023 0.0008 3 FE 1s 0.7216 0.0008 -0.0002 -0.0656 0.0117 -0.1422 -0.0084 -0.1658 -0.0044 0.0016 4 FE 1s 0.0237 0.0018 -0.0004 0.1699 -0.0311 0.2418 0.0136 0.0380 0.0007 -0.0023 5 FE 1s -0.0081 -0.0024 0.0004 -0.0132 0.0027 -0.0565 -0.0033 0.0258 0.0008 0.0006 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0007 0.0117 0.0010 0.0472 0.0013 -0.0004 7 FE 2px 0.0000 0.0370 0.1535 -0.0017 -0.0090 -0.0007 0.0127 0.0002 -0.0118 0.0047 8 FE 2px 0.0002 0.2455 1.0179 -0.0116 -0.0626 -0.0048 0.0904 0.0017 -0.0845 0.0339 9 FE 2px 0.0002 0.1293 0.5358 -0.0037 -0.0196 -0.0017 0.0304 0.0020 -0.0661 0.0499 10 FE 2px 0.0000 0.0009 0.0050 0.0088 0.0461 0.0045 -0.0711 -0.0033 0.1091 -0.0608 11 FE 2px 0.0000 0.0000 0.0003 -0.0004 -0.0026 0.0002 -0.0017 -0.0076 0.2208 -0.2127 12 FE 2pz -0.0001 -0.1528 0.0369 0.0098 -0.0018 0.0153 0.0007 -0.0167 -0.0005 0.0001 13 FE 2pz -0.0006 -1.0132 0.2444 0.0685 -0.0122 0.1087 0.0050 -0.1193 -0.0036 0.0008 14 FE 2pz 0.0006 -0.5387 0.1298 0.0272 -0.0047 0.0312 0.0008 -0.1048 -0.0028 0.0009 15 FE 2pz -0.0008 -0.0048 0.0015 -0.0641 0.0112 -0.0438 0.0004 0.2926 0.0077 -0.0023 16 FE 2pz 0.0009 0.0024 -0.0005 0.0103 -0.0020 0.0428 0.0038 0.1804 0.0045 -0.0021 17 FE 3d0 0.0019 0.0007 -0.0002 0.0046 -0.0004 0.0519 0.0015 -0.0088 -0.0025 -0.0010 18 FE 3d0 0.0017 0.0039 -0.0009 0.0060 -0.0009 0.0360 0.0015 0.0125 -0.0007 -0.0006 19 FE 3d0 0.0002 -0.0079 0.0016 0.0111 -0.0020 0.0015 -0.0002 0.0263 0.0008 -0.0004 20 FE 3d1+ -0.0001 0.0006 0.0022 -0.0070 -0.0360 -0.0086 0.1498 -0.0034 0.0565 -0.0990 21 FE 3d1+ -0.0001 0.0003 0.0011 -0.0060 -0.0313 -0.0044 0.0740 -0.0030 0.0667 -0.0964 22 FE 3d1+ 0.0000 0.0004 0.0015 -0.0001 0.0010 -0.0021 0.0296 -0.0053 0.1426 -0.1437 23 FE 3d2+ 0.0000 -0.0002 -0.0006 0.0043 0.0226 0.0035 -0.0537 0.0028 -0.1129 -0.0490 24 FE 3d2+ 0.0007 -0.0002 -0.0005 0.0029 0.0179 0.0005 -0.0223 0.0016 -0.0919 -0.0163 25 FE 3d2+ -0.0002 0.0003 0.0013 0.0015 0.0074 0.0024 -0.0469 0.0056 -0.1711 0.1448 26 FE 4f0 -0.0003 -0.0009 0.0002 0.0010 -0.0002 0.0000 0.0001 -0.0010 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0002 0.0010 0.0002 0.0011 0.0001 -0.0035 -0.0006 0.0003 0.0000 28 FE 4f2+ 0.0000 -0.0004 -0.0003 -0.0003 -0.0017 0.0000 0.0023 0.0009 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0004 0.0003 0.0012 -0.0002 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0004 -0.0002 0.0825 0.0855 -0.1373 0.1826 0.0236 0.0076 0.0439 31 H1 1s -0.0005 0.0007 -0.0006 0.0023 0.0120 -0.0529 0.0780 0.0453 0.0915 -0.0512 32 H2 1s 0.0004 0.0009 0.0000 0.1126 -0.1219 -0.2437 -0.2025 0.0504 -0.0055 -0.0442 33 H2 1s -0.0011 0.0017 0.0002 -0.0017 -0.0122 -0.0924 -0.0846 0.1005 -0.0873 0.0505 34 O1 1s -0.0006 -0.0039 -0.0030 -0.3118 -0.3097 -0.0087 0.0526 0.0250 0.0271 0.0110 35 O1 1s -0.0001 0.0057 0.0051 0.3603 0.3656 0.0225 -0.0927 -0.0302 0.0130 -0.1033 36 O1 2px -0.0007 -0.0041 -0.0030 0.0180 0.0279 -0.2857 0.3804 0.0577 0.0272 0.0790 37 O1 2px -0.0003 -0.0046 -0.0015 0.0053 0.0031 -0.2307 0.3166 0.0240 -0.0111 0.0939 38 O1 2px 0.0017 -0.0005 -0.0001 0.0246 0.0085 -0.0184 0.0588 -0.0232 -0.1082 0.1036 39 O23 1s -0.0011 -0.0051 0.0054 -0.4287 0.4452 -0.0107 -0.0550 0.0537 -0.0242 -0.0106 40 O23 1s -0.0001 0.0064 -0.0076 0.4913 -0.5217 0.0328 0.0982 -0.0605 -0.0168 0.1031 41 O23 2px 0.0008 0.0029 -0.0016 -0.0088 0.0229 0.2609 0.1096 -0.0676 0.4308 0.5958 42 O23 2px 0.0006 0.0041 0.0007 -0.0040 0.0043 0.2096 0.0973 -0.0302 0.3231 0.5272 43 O23 2px -0.0017 0.0006 0.0000 -0.0211 0.0116 0.0139 0.0106 0.0345 -0.1971 0.3284 44 O23 2py 0.0008 0.0045 -0.0053 -0.0198 0.0290 0.4362 0.4250 -0.1039 -0.2238 -0.2523 45 O23 2py 0.0003 0.0058 -0.0049 -0.0095 0.0054 0.3508 0.3497 -0.0426 -0.2027 -0.1959 46 O23 2py -0.0028 0.0007 -0.0005 -0.0372 0.0177 0.0222 0.0646 0.0456 -0.0082 -0.0701 47 N1 1s 0.0020 -0.0019 0.0021 0.0038 -0.0016 0.0248 0.0103 0.1492 0.0896 -0.0735 48 N1 2px 0.0002 0.0015 -0.0013 -0.0056 0.0027 -0.0562 -0.0246 -0.3571 -0.2210 0.1752 49 N1 2px -0.0008 0.0002 -0.0036 -0.0061 -0.0131 -0.0405 -0.0118 -0.2885 -0.3480 0.2948 50 N1 2py 0.0003 0.0025 -0.0027 -0.0100 0.0026 -0.0972 -0.0422 -0.6175 -0.3937 0.3235 51 N1 2py -0.0014 0.0014 -0.0018 -0.0055 0.0054 -0.0691 -0.0463 -0.5057 -0.4092 0.3228 52 N1 2pz 0.0003 0.0018 -0.0021 -0.0090 0.0023 -0.0800 -0.0331 -0.4933 -0.3279 0.2586 53 N1 2pz -0.0019 0.0059 -0.0033 -0.0055 0.0007 -0.0776 -0.0375 -0.6135 -0.3486 0.2995 54 N2 1s 0.0010 -0.0015 -0.0013 0.0021 0.0005 0.0131 -0.0067 0.0790 -0.0836 0.0714 55 N2 2px 0.0000 -0.0021 -0.0016 0.0061 0.0000 0.0593 -0.0317 0.3790 -0.4227 0.3577 56 N2 2px 0.0009 -0.0015 -0.0025 0.0031 -0.0042 0.0432 -0.0328 0.3178 -0.5052 0.4194 57 N2 2pz 0.0000 0.0014 0.0013 -0.0046 0.0005 -0.0420 0.0211 -0.2626 0.3078 -0.2516 58 N2 2pz -0.0010 0.0035 0.0011 -0.0028 0.0012 -0.0415 0.0244 -0.3242 0.3239 -0.2908 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0404 -0.9753 -1.0274 -0.1869 -0.1545 -0.1423 -0.0892 -0.0702 -0.0408 -0.0111 1 FE 1s -0.0016 0.0000 -0.0001 -0.0350 0.0004 0.0160 -0.0537 0.0001 0.0002 0.0030 2 FE 1s -0.0028 0.0003 0.0001 -0.0826 0.0006 0.0271 -0.1224 -0.0001 0.0003 0.0072 3 FE 1s -0.0038 -0.0006 -0.0008 -0.0576 0.0015 0.0661 -0.1109 0.0013 0.0002 0.0042 4 FE 1s 0.0547 0.0045 0.0099 0.5334 0.0080 -0.1310 1.0420 -0.0207 -0.0234 -1.2406 5 FE 1s -0.0107 -0.0005 -0.0018 0.0519 0.0171 0.8083 2.6073 0.0266 -0.0275 -0.2562 6 FE 1s -0.0028 -0.0004 -0.0006 0.9422 -0.0091 -0.4425 -1.7731 -0.0088 0.0177 0.3780 7 FE 2px 0.0000 -0.0025 0.0015 0.0000 0.0055 -0.0001 -0.0001 0.0047 0.0018 0.0001 8 FE 2px 0.0002 -0.0181 0.0106 -0.0003 0.0399 -0.0008 -0.0007 0.0341 0.0134 0.0011 9 FE 2px -0.0021 0.0124 0.0028 0.0001 -0.0188 0.0007 -0.0001 0.0268 0.0150 0.0000 10 FE 2px 0.0046 -0.0086 -0.0188 -0.0009 0.5458 -0.0192 0.0091 -1.0359 0.1170 -0.0089 11 FE 2px 0.0091 -0.0776 0.0014 0.0046 -1.9002 0.0618 -0.0145 1.4485 -0.7255 0.0116 12 FE 2pz 0.0012 0.0002 0.0003 0.0003 -0.0002 -0.0053 0.0033 -0.0002 -0.0002 -0.0103 13 FE 2pz 0.0090 0.0013 0.0019 0.0022 -0.0016 -0.0389 0.0241 -0.0012 -0.0013 -0.0751 14 FE 2pz 0.0033 0.0005 0.0006 0.0465 0.0005 0.0207 0.0711 0.0002 -0.0011 -0.0280 15 FE 2pz -0.0251 -0.0029 -0.0051 -0.4312 -0.0129 -0.4560 -0.7097 0.0059 0.0246 1.1134 16 FE 2pz 0.0140 0.0016 0.0026 0.4399 0.0719 2.3212 0.5279 -0.0086 -0.0356 -3.0904 17 FE 3d0 1.1806 0.1374 0.2199 -0.0211 -0.0008 -0.0281 -0.0303 0.0010 -0.0005 -0.1092 18 FE 3d0 0.3753 0.0446 0.0713 -0.0172 -0.0001 -0.0063 -0.0303 -0.0004 0.0000 -0.1331 19 FE 3d0 0.0256 0.0033 0.0055 0.0948 -0.0134 -0.3650 0.3644 -0.0003 0.0016 1.4510 20 FE 3d1+ -0.0114 1.0946 -0.6213 0.0010 0.0093 -0.0007 0.0023 -0.0426 0.0881 -0.0004 21 FE 3d1+ -0.0016 0.2978 -0.1773 -0.0010 -0.0336 0.0015 -0.0019 0.0451 0.0258 -0.0008 22 FE 3d1+ 0.0094 -0.0995 0.0117 -0.0029 0.2571 -0.0074 -0.0042 0.1912 -0.1043 -0.0008 23 FE 3d2+ 0.2705 -0.6232 -1.0566 0.0006 0.0239 -0.0009 0.0011 0.0576 0.0464 -0.0003 24 FE 3d2+ 0.0751 -0.1701 -0.3013 -0.0005 0.0163 0.0000 -0.0005 -0.0370 0.0479 0.0005 25 FE 3d2+ -0.0162 0.1240 0.0067 -0.0013 -0.0824 0.0026 -0.0086 0.9408 -0.3916 0.0030 26 FE 4f0 -0.0020 -0.0004 -0.0003 -0.0008 0.0001 0.0006 -0.0014 0.0007 0.0006 0.0039 27 FE 4f1+ -0.0001 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ 0.0002 -0.0010 -0.0006 0.0001 -0.0001 -0.0002 0.0000 -0.0011 -0.0027 -0.0006 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0228 -0.0348 0.0105 0.0153 -0.0051 -0.0222 0.0432 -0.0395 0.0453 -0.0053 31 H1 1s 0.0125 -0.0608 0.0039 -0.0603 -0.0768 0.0313 -0.1790 0.3667 -0.2316 -0.1208 32 H2 1s 0.0357 0.0415 0.0005 0.0298 0.0029 -0.0443 0.0837 0.0376 -0.0465 -0.0090 33 H2 1s 0.0044 0.0631 -0.0006 -0.1230 0.0762 0.0584 -0.3542 -0.3776 0.2394 -0.2432 34 O1 1s 0.0142 -0.0619 -0.0007 0.0403 -0.0399 -0.0387 0.0610 -0.0505 0.0321 -0.0294 35 O1 1s -0.0404 0.0937 0.0058 -0.1282 0.2095 0.1189 -0.2282 0.0414 -0.0281 0.0538 36 O1 2px 0.0374 -0.0816 0.0132 -0.0263 0.0632 0.0207 -0.0312 0.1088 -0.1020 -0.0196 37 O1 2px 0.0477 -0.0895 0.0146 0.0032 0.1235 0.0474 0.0095 0.0744 -0.1457 0.0042 38 O1 2px 0.0148 0.0047 0.0040 0.2500 0.4269 -0.1154 0.7459 -1.8913 1.3101 -0.0859 39 O23 1s 0.0047 0.0641 0.0041 0.0793 0.0360 -0.0799 0.1191 0.0497 -0.0341 -0.0570 40 O23 1s -0.0400 -0.1027 -0.0211 -0.2513 -0.1959 0.2528 -0.4486 -0.0400 0.0333 0.1019 41 O23 2px 0.0001 -0.0337 -0.1313 0.0247 0.1061 -0.0248 0.0282 -0.0530 -0.1244 0.0223 42 O23 2px -0.0103 -0.0316 -0.1308 -0.0054 0.0704 -0.0516 -0.0137 -0.0905 -0.1828 0.0007 43 O23 2px -0.0239 0.0961 -0.0199 -0.2514 0.7544 0.0744 -0.7204 -0.3948 0.9311 0.0610 44 O23 2py -0.0553 -0.0857 0.0728 0.0454 0.0092 -0.0402 0.0520 0.1545 -0.0476 0.0344 45 O23 2py -0.0696 -0.0994 0.0678 -0.0063 0.0968 -0.0928 -0.0188 0.1336 -0.0633 -0.0056 46 O23 2py -0.0225 -0.0557 0.0058 -0.4322 0.0617 0.1775 -1.2480 -1.9466 1.0235 0.1237 47 N1 1s 0.0016 -0.0207 0.0021 -0.0608 0.0199 -0.0325 -0.0718 0.0024 0.0122 -0.0283 48 N1 2px -0.0068 0.0605 -0.0139 0.0392 -0.1097 -0.0360 0.0823 -0.1874 -0.2676 -0.0460 49 N1 2px -0.0058 0.1207 0.0014 -0.0066 -0.0208 -0.2092 0.1391 -0.9409 -0.6437 0.0138 50 N1 2py -0.0163 0.1057 0.0004 0.0691 0.0408 -0.0691 0.1466 0.0917 0.2486 -0.0862 51 N1 2py -0.0031 0.1634 -0.0045 -0.0084 0.1678 -0.3649 0.2433 0.4713 0.6270 0.0070 52 N1 2pz 0.0047 0.0895 -0.0048 0.0859 0.0166 0.1614 0.1503 -0.0942 -0.1203 0.4013 53 N1 2pz -0.0289 0.1333 -0.0066 0.0508 0.0919 0.1506 0.1578 -0.2923 -0.3365 1.0274 54 N2 1s -0.0024 0.0206 -0.0023 -0.0304 -0.0217 -0.0155 -0.0360 -0.0041 -0.0125 -0.0147 55 N2 2px -0.0119 0.1225 -0.0057 -0.0394 -0.0168 0.0394 -0.0828 -0.0173 0.0822 0.0476 56 N2 2px -0.0314 0.1992 -0.0084 0.0051 0.1523 0.2032 -0.1363 -0.0667 0.2191 -0.0114 57 N2 2pz 0.0163 -0.0869 0.0091 0.0435 -0.0087 0.0820 0.0761 0.0963 0.1241 0.2010 58 N2 2pz 0.0086 -0.1359 0.0028 0.0267 -0.0824 0.0826 0.0796 0.2988 0.3544 0.5169 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0082 0.0052 0.0532 0.0579 0.1278 0.1480 0.1840 0.2129 0.2180 0.2886 1 FE 1s 0.0006 -0.0070 0.0082 0.1763 -0.0008 -0.0109 0.0188 -0.0004 0.0011 0.0007 2 FE 1s 0.0007 0.0171 0.0159 0.3479 -0.0043 -0.0719 0.0289 -0.0027 0.0018 0.0004 3 FE 1s 0.0040 -0.1447 0.0300 0.6139 0.0099 0.1951 0.0987 0.0076 0.0051 0.0070 4 FE 1s -0.0716 3.3956 -0.2344 -4.2675 -0.3766 -6.1676 1.4086 -0.1187 -0.0198 -0.1012 5 FE 1s 0.0376 -2.0915 0.1659 3.3201 0.1241 1.9947 -0.9229 0.0192 0.0031 0.0167 6 FE 1s -0.0009 0.1197 -0.0260 -0.6085 0.0185 0.2844 0.2502 0.0137 0.0025 0.0066 7 FE 2px -0.0096 -0.0002 -0.0034 0.0002 -0.0273 0.0012 -0.0002 0.0078 0.0015 0.0174 8 FE 2px -0.0701 -0.0015 -0.0250 0.0017 -0.2001 0.0090 -0.0014 0.0576 0.0105 0.1281 9 FE 2px -0.0247 0.0008 0.0098 -0.0001 -0.1552 0.0088 -0.0017 0.0488 0.0578 0.0853 10 FE 2px 0.5588 -0.0032 0.0504 -0.0038 2.4371 -0.1386 0.0281 -0.7290 -1.2138 0.0797 11 FE 2px -2.0786 -0.0142 -1.4684 0.0671 0.0263 0.0267 -0.0071 -0.0085 0.8519 -1.5058 12 FE 2pz 0.0000 0.0145 0.0002 0.0051 0.0020 0.0295 0.0021 0.0006 -0.0001 0.0000 13 FE 2pz -0.0001 0.1059 0.0018 0.0369 0.0144 0.2162 0.0154 0.0042 -0.0006 -0.0001 14 FE 2pz 0.0005 0.0031 0.0022 0.0418 0.0086 0.1486 -0.0313 0.0013 -0.0010 0.0004 15 FE 2pz 0.0058 -1.0993 -0.0404 -1.0000 -0.0339 -0.5158 -0.8251 -0.0067 0.0032 0.0244 16 FE 2pz -0.0146 1.2788 0.0064 0.4314 -0.0481 -0.5972 -0.0056 -0.0180 -0.0038 -0.0106 17 FE 3d0 0.0010 -0.1033 0.0022 0.0534 -0.0060 -0.1003 0.1427 0.0010 0.0016 0.0000 18 FE 3d0 -0.0009 0.0030 -0.0048 -0.0921 -0.0092 -0.1173 0.2302 0.0050 0.0035 -0.0010 19 FE 3d0 0.0103 -0.1814 0.0579 1.1250 0.0903 1.2611 -4.3717 -0.0843 -0.0479 -0.0064 20 FE 3d1+ -0.0381 0.0001 -0.0170 -0.0038 -0.0688 0.0078 -0.0002 -0.0713 0.0797 -0.0808 21 FE 3d1+ -0.0322 -0.0014 -0.0242 0.0098 0.0977 -0.0038 0.0049 -0.1314 0.0409 -0.0682 22 FE 3d1+ 0.6481 0.0195 0.9447 -0.0416 0.1186 -0.0709 -0.0504 2.0223 0.4955 1.4104 23 FE 3d2+ -0.0459 0.0002 -0.0362 -0.0008 0.0368 0.0014 0.0028 -0.1580 0.0177 0.0725 24 FE 3d2+ -0.0524 -0.0015 -0.0663 0.0074 -0.0642 0.0072 0.0035 -0.1457 -0.0750 0.0482 25 FE 3d2+ 0.9039 0.0282 0.9881 -0.0442 0.1973 -0.0696 -0.0696 3.2415 -0.1271 -2.0295 26 FE 4f0 -0.0006 -0.0015 0.0005 0.0036 0.0006 -0.0014 -0.0010 0.0000 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0010 -0.0015 -0.0001 0.0003 0.0004 0.0056 0.0022 28 FE 4f2+ 0.0023 -0.0005 -0.0012 0.0000 0.0025 -0.0004 -0.0004 -0.0023 -0.0040 -0.0056 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0008 -0.0061 0.0021 -0.0010 0.0002 0.0003 30 H1 1s -0.0101 0.0732 0.0371 -0.0641 0.0189 0.0784 -0.0408 -0.0261 0.1748 -0.0195 31 H1 1s -0.1729 0.2231 0.0538 -0.4676 0.2793 0.8405 -0.1991 -0.0405 2.3589 -0.6883 32 H2 1s 0.0076 0.1439 -0.0459 -0.1211 -0.0054 0.1551 -0.0773 0.0302 -0.1756 0.0233 33 H2 1s 0.1697 0.4215 -0.1112 -0.9082 -0.1403 1.6935 -0.3358 0.1194 -2.3563 0.7675 34 O1 1s 0.0431 0.0211 0.0292 -0.0748 0.0554 0.0695 0.0260 -0.0235 0.0348 -0.0777 35 O1 1s -0.0920 -0.0574 -0.0975 0.2862 -0.5888 -0.6063 -0.0747 0.0850 -0.3413 1.1215 36 O1 2px 0.0149 -0.0833 -0.0741 -0.0638 0.0272 0.0196 0.0261 -0.0381 -0.2270 0.0408 37 O1 2px 0.0508 -0.1829 -0.1684 -0.0070 0.1003 0.0077 -0.0325 -0.1567 -0.7403 -0.0062 38 O1 2px 0.7236 0.8307 0.7635 0.4059 -0.4676 -1.2987 -0.3019 -0.4092 -2.1399 2.0670 39 O23 1s -0.0439 0.0403 -0.0393 -0.1431 -0.0421 0.1443 0.0509 0.0315 -0.0351 0.0790 40 O23 1s 0.0902 -0.1059 0.1317 0.5472 0.4756 -1.2762 -0.1531 -0.1392 0.3430 -1.1470 41 O23 2px -0.1270 0.0807 -0.1510 0.0754 -0.0183 -0.0234 -0.0273 0.2224 -0.0803 0.0838 42 O23 2px -0.1970 0.1768 -0.3266 0.0318 0.0577 -0.0259 0.0327 0.5771 -0.2297 0.0663 43 O23 2px 2.4296 -0.8071 2.9941 -0.5666 -1.0091 1.3028 0.3088 1.5927 -1.5954 1.1628 44 O23 2py 0.0874 0.1448 0.0118 0.1124 0.0333 -0.0305 -0.0349 -0.1707 -0.2130 0.0088 45 O23 2py 0.1643 0.3106 -0.0058 0.0210 0.0705 -0.0134 0.0907 -0.4973 -0.7142 -0.0177 46 O23 2py -0.5237 -1.4823 -0.8862 -0.6980 0.3110 2.2566 0.6159 -1.2226 -1.5139 1.8193 47 N1 1s -0.0179 0.1029 -0.0241 0.0770 -0.0606 0.0404 0.0363 0.0105 -0.0043 -0.0732 48 N1 2px 0.3677 -0.0826 -0.1591 -0.1123 -0.1623 -0.0280 -0.0705 -0.1513 0.0911 0.0314 49 N1 2px 1.0222 -0.2433 -0.8153 -0.3846 -0.6347 -0.2710 -0.9513 -1.9522 0.4513 0.9936 50 N1 2py 0.0227 -0.1413 -0.0647 -0.1987 0.1127 -0.0765 -0.1282 0.1032 -0.0675 -0.0979 51 N1 2py 0.3144 -0.3912 0.1285 -0.7132 1.2087 -0.6956 -1.7408 1.3076 -0.2364 -0.0501 52 N1 2pz -0.0935 -0.0154 0.2191 -0.2253 -0.0317 -0.0003 0.2878 -0.0392 -0.1023 -0.1413 53 N1 2pz -0.2982 -0.1917 0.8072 -1.3737 0.3687 -0.6770 2.4359 -0.6639 -0.3812 0.0749 54 N2 1s 0.0171 0.0520 0.0289 0.0364 0.0639 0.0134 0.0183 -0.0096 0.0044 0.0726 55 N2 2px 0.2042 0.0851 -0.1185 0.1223 0.0250 0.0385 0.0730 0.0198 -0.0098 -0.0683 56 N2 2px 0.7857 0.2438 -0.2357 0.4236 0.7880 0.2790 0.9847 0.2329 0.0508 0.4622 57 N2 2pz 0.0933 -0.0048 -0.2320 -0.0967 0.0326 -0.0064 0.1411 0.0483 0.1055 0.1423 58 N2 2pz 0.2935 -0.0854 -0.8932 -0.6251 -0.4278 -0.3195 1.1882 0.7347 0.4169 -0.0719 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3409 0.6516 0.7796 0.8388 0.9052 1.1532 1.1942 1.2355 1.2756 1 FE 1s 0.1196 0.0447 0.0002 0.0015 -0.0007 0.0002 -0.0132 0.0001 0.0002 2 FE 1s 0.2294 0.1862 -0.0020 0.0702 0.0011 0.0009 -0.0312 0.0001 0.0013 3 FE 1s 0.4903 -0.2379 0.0095 -0.2754 -0.0100 -0.0011 -0.0577 0.0011 -0.0025 4 FE 1s -3.6477 2.3017 -0.0371 0.0143 0.0344 0.0149 1.8904 -0.0011 0.0021 5 FE 1s -0.2137 -0.4339 0.0077 -0.0256 -0.0120 -0.0016 0.4500 -0.0013 -0.0121 6 FE 1s 0.3105 -0.2137 0.0017 0.0003 0.0008 -0.0008 -0.2443 0.0007 0.0035 7 FE 2px -0.0002 -0.0004 -0.0267 -0.0003 -0.0141 -0.0115 0.0002 -0.0147 0.0039 8 FE 2px -0.0012 -0.0029 -0.2014 -0.0021 -0.1070 -0.0884 0.0017 -0.1130 0.0307 9 FE 2px -0.0037 0.0032 0.1213 0.0021 0.0516 0.0919 -0.0017 0.0852 -0.0110 10 FE 2px 0.0194 -0.0049 -0.0750 -0.0112 0.0815 -0.8525 0.0125 0.0199 0.3628 11 FE 2px 0.0149 0.0033 0.6082 0.0059 0.6416 0.4737 -0.0109 0.3000 -0.7151 12 FE 2pz -0.0187 0.0384 -0.0003 -0.0024 0.0002 0.0003 -0.0057 0.0001 0.0001 13 FE 2pz -0.1378 0.2877 -0.0020 -0.0185 0.0017 0.0020 -0.0439 0.0009 0.0005 14 FE 2pz -0.1817 -0.1381 -0.0017 0.1242 -0.0005 -0.0026 0.0448 -0.0014 0.0001 15 FE 2pz 2.6409 -0.0668 0.0119 -0.0998 -0.0068 -0.0023 -0.9322 0.0020 0.0021 16 FE 2pz -0.3303 -0.5142 0.0076 -0.7489 -0.0019 0.0071 0.1059 -0.0037 -0.0082 17 FE 3d0 0.0340 -0.2209 -0.0043 0.8424 0.0031 -0.0084 0.1070 -0.0005 -0.0044 18 FE 3d0 0.1451 0.3530 0.0098 -1.5639 -0.0061 0.0142 -0.1296 0.0011 0.0072 19 FE 3d0 -1.8170 -0.6351 -0.0195 2.0336 0.0134 -0.0152 -0.2292 -0.0077 -0.0091 20 FE 3d1+ -0.0037 0.0018 0.3358 -0.0019 -0.4562 -0.5265 -0.0009 0.0355 -0.1978 21 FE 3d1+ 0.0112 -0.0055 -1.0240 0.0043 0.8274 1.2749 -0.0005 -0.0665 0.4109 22 FE 3d1+ -0.0400 0.0078 1.0859 0.0083 -0.7514 -0.1909 -0.0035 0.4871 -0.2093 23 FE 3d2+ -0.0020 -0.0008 0.0645 0.0069 -0.6165 0.4929 0.0017 0.1119 0.1684 24 FE 3d2+ 0.0051 0.0048 0.1280 -0.0175 1.4303 -1.1619 -0.0038 -0.2551 -0.4124 25 FE 3d2+ -0.0042 -0.0115 -0.5392 0.0148 -2.0541 0.6853 0.0040 0.7415 0.2594 26 FE 4f0 0.0062 -0.0041 0.0004 0.0109 0.0002 0.0003 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0027 0.0030 -0.0003 0.0000 -0.0068 28 FE 4f2+ 0.0004 -0.0001 -0.0005 -0.0002 -0.0035 -0.0073 0.0002 -0.0060 0.0022 29 FE 4f3+ 0.0042 0.0004 -0.0002 -0.0015 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0287 0.0848 0.1692 -0.0911 0.0397 -0.4576 0.7803 0.0771 0.7349 31 H1 1s 1.4449 -0.3358 -0.1411 0.1206 0.2226 1.2176 -1.4125 -0.0523 -1.5426 32 H2 1s 0.0590 0.1650 -0.1702 -0.1826 -0.0391 0.4685 1.5232 -0.0754 -0.7592 33 H2 1s 2.8875 -0.6689 0.1562 0.2284 -0.2332 -1.2337 -2.7272 0.0514 1.5712 34 O1 1s -0.0286 -0.0140 0.0181 0.0134 -0.0008 -0.1773 0.0214 -0.0159 0.0242 35 O1 1s -0.0613 -0.0336 0.2494 -0.1157 0.0861 -0.0738 0.2247 -0.0121 0.3286 36 O1 2px -0.2483 0.0916 0.0841 -0.0388 -0.0642 -0.0065 -0.2639 0.0592 -0.3781 37 O1 2px -0.7165 0.0334 0.1111 0.0991 0.0135 -0.5098 0.2432 -0.1444 0.2765 38 O1 2px -1.4617 0.2716 -0.0108 0.1288 -0.0654 -1.0944 0.8170 -0.1321 1.0729 39 O23 1s -0.0598 -0.0282 -0.0200 0.0301 0.0045 0.1766 0.0398 0.0153 -0.0239 40 O23 1s -0.0791 -0.0796 -0.2413 -0.2387 -0.0890 0.0755 0.4348 0.0124 -0.3377 41 O23 2px 0.2453 -0.0899 -0.2257 0.0343 0.2064 -0.0396 0.2550 0.0464 -0.1752 42 O23 2px 0.7179 -0.0334 0.3459 -0.1012 -0.1857 -0.1416 -0.2319 0.0256 0.1132 43 O23 2px 1.4184 -0.2721 -0.5824 -0.1353 -1.5198 -0.5146 -0.7763 -0.0006 0.9193 44 O23 2py 0.4275 -0.1529 0.2317 0.0666 -0.1972 0.0145 0.4370 0.0421 -0.3424 45 O23 2py 1.2579 -0.0626 -0.0576 -0.1851 0.1126 -0.5065 -0.3920 -0.1788 0.2480 46 O23 2py 2.5015 -0.4581 0.3496 -0.2453 0.7819 -0.9751 -1.3637 -0.1480 0.7313 47 N1 1s -0.0275 0.1291 -0.1237 0.0407 -0.0526 -0.0193 -0.0023 -0.0131 0.0127 48 N1 2px -0.0889 -0.5758 0.0375 -0.1394 0.2385 0.0178 -0.0381 1.2813 -0.7880 49 N1 2px 0.0402 0.5064 -0.8152 0.3715 0.2470 0.0337 -0.1162 -1.2208 0.6936 50 N1 2py -0.1545 -0.9937 0.7017 -0.2337 0.1788 0.3843 -0.0602 -1.0351 0.0604 51 N1 2py 0.0588 0.8743 -0.7483 0.6554 -0.7383 -0.0845 -0.1996 0.8546 0.2579 52 N1 2pz -0.0769 -0.5061 0.3990 -0.2378 0.2226 0.2603 0.2221 0.5617 0.4678 53 N1 2pz 0.7828 1.4641 -0.8169 -0.0652 -0.1907 -0.1413 0.0014 -0.5152 -0.1175 54 N2 1s -0.0149 0.0659 0.1220 0.0216 0.0521 0.0187 -0.0013 0.0131 -0.0123 55 N2 2px 0.0894 0.5804 0.6142 0.1469 0.2685 0.3393 0.0334 -0.2592 -0.3524 56 N2 2px -0.0384 -0.5168 -1.0341 -0.3858 -0.5233 -0.0502 0.1209 0.1349 0.5747 57 N2 2pz -0.0412 -0.2560 -0.3919 -0.1263 -0.2208 -0.2530 0.1088 -0.5684 -0.4886 58 N2 2pz 0.3775 0.7407 0.8066 -0.0223 0.1885 0.1402 -0.0037 0.5262 0.1436 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1103 -1.5339 -0.9074 -0.7961 -0.7487 -0.7160 -0.9821 -1.0354 -0.1547 -0.0704 1 FE 2py -0.1580 -0.0091 0.0131 -0.0113 -0.0050 0.0001 0.0022 0.0014 0.0055 -0.0048 2 FE 2py -1.0476 -0.0635 0.0935 -0.0810 -0.0356 0.0006 0.0159 0.0101 0.0400 -0.0347 3 FE 2py -0.5508 -0.0196 0.0320 -0.0638 -0.0515 0.0022 -0.0126 0.0013 -0.0189 -0.0268 4 FE 2py -0.0049 0.0470 -0.0752 0.1076 0.0640 -0.0020 0.0101 -0.0166 0.5482 1.0341 5 FE 2py -0.0002 -0.0026 -0.0072 0.2153 0.2199 -0.0107 0.0707 0.0052 -1.9013 -1.4256 6 FE 3d2- -0.0009 -0.0199 0.0419 0.0897 -0.0318 0.0043 -0.7423 1.0292 -0.0223 0.0552 7 FE 3d2- -0.0005 -0.0173 0.0174 0.0853 -0.0085 0.0026 -0.1925 0.2771 -0.0163 -0.0366 8 FE 3d2- 0.0012 -0.0076 0.0441 0.1701 0.1504 -0.0072 0.1151 -0.0026 0.0889 0.9310 9 FE 3d1- -0.0012 -0.0317 0.1213 0.0483 0.0795 -0.0044 -1.0461 -0.7268 0.0089 0.0394 10 FE 3d1- -0.0005 -0.0308 0.0646 0.0640 0.0925 -0.0049 -0.2663 -0.1933 -0.0334 -0.0469 11 FE 3d1- -0.0017 0.0010 0.0279 0.1392 0.1503 -0.0075 0.0917 0.0206 0.2552 -0.1878 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0002 -0.0035 0.0002 0.0000 0.0000 0.0002 13 FE 4f2- -0.0004 0.0017 -0.0023 -0.0015 0.0037 -0.0004 -0.0011 0.0005 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0011 -0.0035 0.0002 0.0000 0.0000 -0.0004 0.0002 -0.0002 0.0012 15 H2 1s -0.0002 -0.1726 -0.3290 -0.0237 0.0727 -0.0055 -0.0559 -0.0159 0.0070 -0.0660 16 H2 1s -0.0012 -0.0214 -0.1360 -0.1587 -0.0950 0.0031 -0.0969 -0.0113 0.1332 0.6353 17 O1 2py -0.0008 0.0039 -0.0743 0.2985 -0.3873 -0.3232 0.0005 -0.0756 0.0514 0.0725 18 O1 2py -0.0017 0.0013 -0.0575 0.2362 -0.3352 -0.2731 -0.0042 -0.0757 0.0081 0.0867 19 O1 2py -0.0002 0.0008 -0.0111 -0.0897 -0.1941 -0.0745 -0.0575 -0.0120 0.3543 -0.3750 20 O23 1s -0.0067 0.6250 -0.0953 -0.0519 0.0168 -0.0034 -0.1022 -0.0055 0.0660 -0.0863 21 O23 1s 0.0103 -0.7351 0.1696 -0.0083 -0.1781 0.0134 0.1579 -0.0037 -0.3558 0.0725 22 O23 2px 0.0040 0.0233 0.4080 -0.2030 0.2048 -0.6393 0.0651 0.0776 0.0084 -0.1533 23 O23 2px 0.0033 0.0021 0.3371 -0.1856 0.1555 -0.5391 0.0766 0.0778 0.0971 -0.1343 24 O23 2px 0.0001 0.0104 0.0635 -0.0061 0.0597 -0.1535 0.0468 0.0108 0.0727 1.9269 25 O23 2py 0.0053 0.0508 0.5577 0.1967 -0.2683 0.3817 0.1137 -0.0167 0.1179 -0.1233 26 O23 2py 0.0019 0.0088 0.4682 0.1094 -0.2722 0.3241 0.1243 -0.0162 0.1851 -0.0631 27 O23 2py 0.0000 0.0198 0.0890 -0.2022 -0.2476 0.0991 -0.0335 -0.0049 0.8292 2.6133 28 N1 1s -0.0028 -0.0014 0.0099 0.1450 0.1298 -0.0059 0.0315 0.0060 0.0369 -0.0068 29 N1 2px 0.0019 0.0003 -0.0230 -0.3695 -0.3308 0.0103 -0.0963 -0.0067 0.0423 -0.0937 30 N1 2px 0.0015 0.0041 -0.0300 -0.3892 -0.3319 0.0175 -0.1462 -0.0178 0.1773 -0.4754 31 N1 2py 0.0032 0.0018 -0.0404 -0.6335 -0.5603 0.0281 -0.1647 -0.0241 -0.0611 0.0845 32 N1 2py 0.0048 -0.0095 -0.0342 -0.7807 -0.6869 0.0296 -0.2773 -0.0294 0.1880 0.3983 33 N1 2pz 0.0028 0.0006 -0.0301 -0.5340 -0.4584 0.0204 -0.1364 -0.0226 0.0196 0.1681 34 N1 2pz 0.0033 -0.0010 -0.0372 -0.5629 -0.5289 0.0248 -0.2117 -0.0222 0.1487 0.5198 35 N2 2py -0.0001 0.0006 -0.0003 0.0032 0.0056 -0.0031 0.0010 -0.0062 -0.0671 0.1242 36 N2 2py 0.0013 -0.0083 0.0090 -0.0540 -0.0562 0.0042 -0.0122 0.0008 -0.0591 0.6146 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0089 -0.0013 0.0532 0.0731 0.1266 0.2104 0.2191 0.2881 0.7795 1 FE 2py -0.0018 -0.0098 0.0004 -0.0032 0.0000 0.0276 0.0079 -0.0010 0.0172 0.0267 2 FE 2py -0.0133 -0.0714 0.0026 -0.0237 0.0001 0.2023 0.0578 -0.0072 0.1270 0.2012 3 FE 2py -0.0146 -0.0251 0.0012 0.0104 0.0003 0.1548 0.0519 -0.0544 0.0825 -0.1227 4 FE 2py -0.1308 0.5752 -0.0229 0.0408 -0.0052 -2.4478 -0.7772 1.1579 0.1095 0.0782 5 FE 2py 0.7372 -2.1007 0.0549 -1.4556 -0.0210 -0.0333 0.0141 -0.8369 -1.5133 -0.6052 6 FE 3d2- 0.0422 0.0425 -0.0012 0.0339 0.0005 0.0369 0.1484 0.0262 -0.0713 0.0636 7 FE 3d2- 0.0495 0.0522 -0.0019 0.0652 0.0011 -0.0642 0.1503 -0.0655 -0.0505 0.1266 8 FE 3d2- -0.4164 -0.9024 0.0294 -0.9774 -0.0209 0.1866 -3.2079 -0.3303 2.0727 -0.5409 9 FE 3d1- -0.0835 -0.0354 0.0015 -0.0152 -0.0002 0.0651 -0.0648 -0.0798 -0.0787 -0.3315 10 FE 3d1- -0.0240 -0.0317 0.0009 -0.0247 -0.0004 -0.0989 -0.1281 -0.0480 -0.0622 1.0297 11 FE 3d1- 0.1157 0.6506 -0.0192 0.9340 0.0146 -0.0972 2.0742 -0.3830 1.3781 -1.0912 12 FE 4f3- -0.0006 0.0003 0.0022 -0.0004 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0024 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0022 0.0001 0.0015 0.0000 0.0019 0.0000 -0.0062 0.0018 -0.0039 15 H2 1s 0.0799 0.0148 -0.0010 -0.0685 -0.0006 0.0252 0.0296 0.3046 0.0377 0.2939 16 H2 1s -0.4226 0.3010 -0.0083 -0.1166 -0.0011 0.3963 -0.1152 4.0813 1.2584 -0.2554 17 O1 2py 0.0475 -0.0924 -0.0649 -0.0797 0.0658 0.0210 0.1629 -0.0116 0.0379 0.1819 18 O1 2py 0.0718 -0.1527 -0.1403 -0.1641 0.2014 -0.0048 0.4358 -0.0646 0.0308 -0.1919 19 O1 2py -0.1550 1.3961 0.6224 1.7650 -1.2808 0.5995 1.1310 0.4268 0.0402 0.3919 20 O23 1s 0.0580 -0.0754 0.0018 -0.0550 -0.0004 0.0872 0.0415 0.0632 0.1332 0.0321 21 O23 1s -0.0523 0.1643 -0.0065 0.1842 0.0027 -0.9665 -0.1617 -0.5976 -1.9559 0.4307 22 O23 2px 0.0484 0.0866 -0.1186 0.0048 0.1161 -0.0403 -0.1841 0.2031 0.0054 -0.2296 23 O23 2px 0.0632 0.1635 -0.2556 -0.0105 0.3552 -0.0816 -0.5479 0.6858 -0.0183 0.0629 24 O23 2px -1.0375 -0.5094 1.1597 -0.8215 -2.2934 -0.1815 -1.3736 1.4430 1.7918 -0.3368 25 O23 2py 0.1796 -0.0233 0.0664 -0.1445 -0.0691 -0.0272 0.0054 0.3293 0.0867 -0.0385 26 O23 2py 0.2550 0.0022 0.1414 -0.3277 -0.2095 -0.1523 -0.0749 1.0599 0.0269 -0.2687 27 O23 2py -2.1150 1.7973 -0.6972 1.9836 1.3412 0.8843 -0.1235 3.3459 3.1927 0.1939 28 N1 1s -0.0218 -0.0310 0.0013 -0.0464 -0.0003 0.1090 0.0137 0.0096 -0.1267 0.2120 29 N1 2px -0.2449 0.0348 0.3521 -0.0611 0.3087 -0.1206 0.1027 0.0724 -0.0981 -0.6937 30 N1 2px -0.6076 0.3511 1.0125 0.1307 1.2924 -1.2429 1.3505 0.2947 -0.0534 0.7355 31 N1 2py -0.0193 0.3875 -0.2150 -0.2170 -0.1826 0.0256 -0.0257 -0.0164 -0.0814 -0.8320 32 N1 2py -0.0772 1.3707 -0.6330 -0.6101 -0.7574 -0.8067 -0.3287 -0.2368 0.9549 1.6568 33 N1 2pz 0.2088 -0.1579 0.0041 0.3970 0.0059 0.0502 -0.0934 0.1773 -0.2439 -0.6799 34 N1 2pz 0.5900 -0.4934 0.0120 1.5054 0.0216 -0.7271 -1.2645 0.6206 0.1549 1.4041 35 N2 2py 0.2051 0.1809 0.1990 -0.0650 0.1776 0.1144 -0.1017 -0.0709 0.0447 0.1846 36 N2 2py 0.4948 0.4301 0.5819 -0.4565 0.7354 0.6635 -1.3333 -0.3736 0.5257 0.1903 Orbital 21 22 23 24 25 26 Energy 0.9064 1.1552 1.2351 1.2650 1.2769 1.2932 1 FE 2py 0.0144 -0.0116 -0.0149 -0.0001 0.0034 0.0001 2 FE 2py 0.1093 -0.0885 -0.1143 -0.0009 0.0266 0.0009 3 FE 2py -0.0532 0.0928 0.0866 -0.0010 -0.0076 0.0003 4 FE 2py -0.0770 -0.8584 0.0124 -0.0006 0.3507 0.0002 5 FE 2py -0.6450 0.4687 0.3111 0.0011 -0.7117 -0.0048 6 FE 3d2- -0.6016 -0.4894 -0.1128 -0.0029 -0.1679 0.0009 7 FE 3d2- 1.4209 1.1714 0.2604 0.0070 0.4182 -0.0013 8 FE 3d2- -2.0429 -0.6938 -0.7459 0.0296 -0.2608 -0.0168 9 FE 3d1- 0.4516 -0.5141 0.0343 0.0095 -0.1918 -0.0068 10 FE 3d1- -0.8385 1.2692 -0.0652 -0.0250 0.4087 0.0180 11 FE 3d1- 0.7515 -0.1869 0.4887 -0.0053 -0.2013 -0.0036 12 FE 4f3- 0.0000 -0.0004 0.0001 -0.0187 -0.0001 0.0011 13 FE 4f2- -0.0037 0.0074 0.0060 0.0008 -0.0016 0.0000 14 FE 4f1- 0.0022 0.0027 0.0000 0.0000 -0.0066 0.0000 15 H2 1s 0.0667 0.8060 -0.1151 0.0353 -1.2726 -0.0251 16 H2 1s 0.3991 -2.1314 0.0561 -0.0600 2.6375 0.0480 17 O1 2py -0.1629 -0.0280 0.0135 0.5839 0.0303 -0.1928 18 O1 2py 0.1274 0.0797 0.0605 -0.7879 -0.0396 0.2425 19 O1 2py 0.9816 0.0279 0.0473 0.5958 0.2599 0.0768 20 O23 1s -0.0050 0.3069 0.0299 -0.0072 -0.0417 0.0034 21 O23 1s 0.1505 0.1291 0.0281 0.0077 -0.5694 -0.0064 22 O23 2px 0.1956 0.0161 0.0488 0.9486 -0.3098 -0.3000 23 O23 2px -0.1126 -0.5076 -0.1891 -1.2516 0.2089 0.3605 24 O23 2px -0.7853 -0.9814 -0.1549 0.9989 0.7280 0.1439 25 O23 2py 0.0195 -0.0169 0.0956 -0.5295 -0.5630 0.1599 26 O23 2py 0.0513 -0.7347 -0.1841 0.7206 0.3980 -0.2048 27 O23 2py 0.6094 -1.6340 -0.2049 -0.6100 1.7040 -0.0512 28 N1 1s 0.0913 -0.0323 -0.0233 -0.0016 0.0212 0.0011 29 N1 2px -0.1807 0.3894 -1.0197 0.4412 0.0392 1.3397 30 N1 2px 0.7431 -0.0814 0.8413 -0.4734 0.2664 -1.0519 31 N1 2py -0.4458 0.4547 0.0910 -0.2242 -0.7420 -0.7715 32 N1 2py 0.6168 -0.0496 -0.2394 0.2256 1.0082 0.6222 33 N1 2pz -0.3908 0.4367 0.9686 -0.0217 0.8637 -0.0125 34 N1 2pz 0.3311 -0.2384 -0.8985 0.0212 -0.2595 0.0109 35 N2 2py -0.0669 -0.1097 0.9543 0.2452 -0.4101 0.7632 36 N2 2py -0.3345 0.0464 -0.8706 -0.2436 0.2737 -0.6145 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6790 -3.1151 -3.1065 -0.8756 -0.7871 -0.7758 -0.7512 -0.9858 -0.7678 -0.9596 1 FE 1s -0.6131 -0.0006 0.0004 -0.0962 -0.0001 -0.0009 -0.0178 -0.0028 0.0001 0.0056 2 FE 1s -1.0870 0.0008 0.0001 -0.2024 -0.0003 -0.0020 -0.0393 -0.0046 0.0003 0.0084 3 FE 1s -0.7212 -0.0075 0.0027 -0.1917 -0.0006 -0.0021 -0.0397 -0.0132 -0.0003 0.0307 4 FE 1s -0.0271 0.0198 -0.0066 0.1352 0.0303 0.0051 0.5330 0.0709 0.0022 -0.1604 5 FE 1s 0.0261 0.0173 -0.0054 0.2364 -0.0765 -0.0040 -1.2033 -0.0391 -0.0014 0.0867 6 FE 1s 0.0003 0.0049 -0.0017 -0.0998 0.0053 -0.0008 0.0756 0.0042 0.0002 -0.0098 7 FE 2px 0.0000 -0.0549 -0.1481 -0.0001 -0.0189 -0.0055 0.0012 0.0023 -0.0001 0.0010 8 FE 2px -0.0002 -0.3640 -0.9821 -0.0010 -0.1355 -0.0393 0.0086 0.0169 -0.0011 0.0070 9 FE 2px -0.0001 -0.1920 -0.5177 -0.0001 -0.0575 -0.0506 0.0036 -0.0074 -0.0041 -0.0031 10 FE 2px 0.0001 0.0000 -0.0015 0.0026 0.1880 -0.0931 -0.0111 -0.0925 -0.0072 -0.0386 11 FE 2px 0.0001 0.0004 0.0010 -0.0027 0.1504 0.4097 -0.0114 0.0964 0.0256 0.0404 12 FE 2pz 0.0000 0.1480 -0.0549 -0.0048 0.0009 0.0000 0.0142 -0.0004 0.0000 0.0009 13 FE 2pz 0.0001 0.9816 -0.3638 -0.0341 0.0062 0.0000 0.1015 -0.0024 -0.0001 0.0060 14 FE 2pz -0.0004 0.5209 -0.1929 -0.0658 0.0064 -0.0003 0.0958 0.0027 0.0000 -0.0062 15 FE 2pz 0.0053 -0.0184 0.0057 0.3764 -0.0427 0.0010 -0.6469 -0.0607 -0.0021 0.1409 16 FE 2pz -0.0058 -0.0090 0.0030 0.2295 -0.0032 0.0026 -0.0242 -0.0032 -0.0002 0.0086 17 FE 3d0 -0.0013 -0.0006 0.0002 -0.0320 -0.0040 -0.0022 -0.0864 0.4856 0.0154 -1.1553 18 FE 3d0 -0.0016 0.0051 -0.0018 -0.0260 -0.0007 -0.0010 -0.0216 0.1600 0.0056 -0.3815 19 FE 3d0 -0.0040 0.0122 -0.0042 -0.3217 0.0333 -0.0011 0.5021 0.0330 0.0014 -0.0771 20 FE 3d1+ 0.0000 -0.0007 -0.0016 -0.0018 -0.0640 0.1261 0.0034 -0.7901 -0.9082 -0.3446 21 FE 3d1+ 0.0000 -0.0007 -0.0018 -0.0014 -0.0186 0.1284 0.0006 -0.2311 -0.2886 -0.1010 22 FE 3d1+ 0.0000 -0.0012 -0.0024 -0.0043 0.0690 0.4329 -0.0064 0.1964 0.0469 0.0830 23 FE 3d2+ -0.0001 0.0002 0.0006 0.0016 0.0865 -0.1038 -0.0059 0.8481 -0.8442 0.3448 24 FE 3d2+ -0.0007 0.0001 0.0003 0.0000 0.0358 -0.0969 -0.0023 0.2433 -0.2652 0.0995 25 FE 3d2+ 0.0002 0.0008 0.0019 -0.0002 0.0636 0.0168 -0.0040 -0.0243 0.0034 -0.0098 26 FE 4f0 0.0003 0.0005 -0.0002 0.0012 0.0004 0.0012 0.0035 0.0004 0.0001 -0.0004 27 FE 4f1+ 0.0000 -0.0003 -0.0009 -0.0005 -0.0007 0.0005 0.0005 0.0005 0.0001 0.0002 28 FE 4f2+ 0.0000 0.0005 0.0003 0.0007 -0.0030 -0.0001 -0.0004 0.0005 -0.0001 0.0003 29 FE 4f3+ 0.0001 -0.0005 -0.0003 0.0011 0.0002 0.0000 0.0033 0.0002 0.0000 -0.0006 30 O1 2pz -0.0006 -0.0033 -0.0029 0.1779 0.4500 -0.1595 0.2477 -0.0814 0.0098 -0.0861 31 O1 2pz 0.0002 -0.0032 -0.0029 0.1451 0.3810 -0.0956 0.2005 -0.0838 0.0089 -0.0809 32 O1 2pz -0.0017 0.0022 -0.0014 -0.1775 0.0145 -0.2121 0.3556 -0.0572 -0.0186 -0.0709 33 O23 2pz -0.0012 -0.0028 0.0053 0.3375 -0.4055 0.1679 0.5714 0.1383 -0.0087 -0.0476 34 O23 2pz 0.0003 -0.0021 0.0047 0.2757 -0.3454 0.1024 0.4667 0.1335 -0.0079 -0.0368 35 O23 2pz -0.0031 0.0052 -0.0011 -0.3626 0.0557 0.2108 0.7047 0.1078 0.0206 -0.0477 36 N1 1s -0.0021 0.0019 -0.0023 0.1149 0.0274 0.1095 -0.1022 0.0164 0.0043 0.0152 37 N1 2px -0.0001 -0.0014 0.0015 -0.2799 -0.0566 -0.2666 0.2526 -0.0503 -0.0240 -0.0374 38 N1 2px 0.0005 -0.0003 0.0025 -0.2683 -0.1778 -0.4884 0.2824 -0.1378 -0.0319 -0.0859 39 N1 2py -0.0002 -0.0023 0.0030 -0.4847 -0.1285 -0.4708 0.4390 -0.0872 -0.0122 -0.0646 40 N1 2py 0.0009 -0.0009 0.0032 -0.4667 -0.0891 -0.4435 0.4733 -0.1142 -0.0313 -0.0964 41 N1 2pz -0.0002 -0.0016 0.0024 -0.3937 -0.1053 -0.3868 0.3419 -0.0637 -0.0221 -0.0665 42 N1 2pz 0.0017 -0.0041 0.0038 -0.4248 -0.1100 -0.4713 0.4303 -0.1359 -0.0335 -0.0843 43 N2 1s -0.0011 0.0017 0.0010 0.0586 -0.0381 -0.1083 -0.0472 -0.0209 -0.0045 -0.0045 44 N2 2px 0.0000 0.0023 0.0014 0.2854 -0.1926 -0.5357 -0.2337 -0.1184 -0.0231 -0.0332 45 N2 2px -0.0005 0.0021 0.0027 0.2759 -0.2227 -0.6243 -0.2530 -0.1985 -0.0442 -0.0553 46 N2 2pz 0.0000 -0.0015 -0.0011 -0.2006 0.1411 0.3827 0.1566 0.0851 0.0229 0.0157 47 N2 2pz 0.0009 -0.0032 -0.0011 -0.2178 0.1544 0.4675 0.1992 0.1509 0.0340 0.0499 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1794 -0.1371 -0.1044 -0.0338 -0.0259 -0.0013 -0.0006 0.0707 0.0842 0.1368 1 FE 1s -0.0148 0.0000 -0.0097 -0.0007 -0.0057 0.0299 0.0088 0.1687 -0.0018 -0.0006 2 FE 1s -0.0296 0.0001 -0.0169 -0.0014 0.0022 0.0663 0.0196 0.3223 -0.0031 -0.0008 3 FE 1s -0.0480 0.0000 -0.0434 -0.0019 -0.0725 0.0796 0.0228 0.6337 -0.0075 -0.0042 4 FE 1s 0.4250 0.0002 0.5200 -0.0088 0.9682 0.6002 0.1893 -4.5147 0.0503 0.0290 5 FE 1s -6.6744 -0.0147 -7.7803 0.1366 5.7673 -12.8089 -3.8301 1.2392 0.1500 0.4274 6 FE 1s 0.9127 0.0292 -8.2431 0.0254 3.3069 -4.3488 -1.2959 0.2933 0.0158 0.0423 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 0.0007 -0.0026 -0.0002 -0.0136 -0.0221 8 FE 2px 0.0002 -0.0181 0.0000 -0.0065 0.0002 0.0051 -0.0190 -0.0017 -0.0994 -0.1618 9 FE 2px 0.0000 -0.0127 -0.0001 -0.0321 -0.0003 -0.0092 0.0290 -0.0009 -0.0966 -0.1014 10 FE 2px -0.0011 0.1894 0.0004 0.6186 0.0077 0.2011 -0.6213 0.0289 2.3364 1.6565 11 FE 2px -0.0120 4.1491 0.0211 2.3749 0.0452 0.5977 -1.9111 0.0074 0.8961 -2.5165 12 FE 2pz -0.0049 0.0000 -0.0030 -0.0001 -0.0003 0.0099 0.0030 0.0122 0.0001 0.0004 13 FE 2pz -0.0359 0.0002 -0.0221 -0.0007 -0.0022 0.0726 0.0217 0.0896 0.0005 0.0027 14 FE 2pz 0.0227 0.0001 0.0174 0.0010 -0.0111 -0.0786 -0.0236 0.0346 0.0007 0.0027 15 FE 2pz -0.3355 -0.0030 -0.2479 -0.0139 0.0090 1.3571 0.4086 -1.4757 -0.0261 -0.0841 16 FE 2pz 3.3015 0.0028 5.1028 -0.0743 -3.1420 7.6600 2.2923 -0.4436 -0.0476 -0.1229 17 FE 3d0 -0.0374 0.0003 -0.0414 0.0003 -0.0841 0.0667 0.0200 -0.0189 0.0005 0.0012 18 FE 3d0 0.0011 -0.0001 -0.0087 0.0010 -0.0476 -0.0133 -0.0040 -0.0318 0.0010 0.0008 19 FE 3d0 0.5626 0.0024 0.4779 0.0196 -0.3932 -2.1774 -0.6583 0.9438 0.0050 0.0091 20 FE 3d1+ 0.0007 -0.0556 0.0002 0.0590 0.0011 0.0018 -0.0068 -0.0045 -0.0063 -0.0904 21 FE 3d1+ -0.0005 -0.0056 -0.0005 0.0434 -0.0005 0.0022 -0.0010 0.0080 -0.0012 0.0456 22 FE 3d1+ 0.0001 -0.6857 -0.0041 -0.5054 -0.0029 -0.0627 0.2083 0.0046 0.0861 0.1102 23 FE 3d2+ 0.0004 0.0088 0.0003 0.0970 0.0010 -0.0047 0.0182 -0.0019 -0.0038 0.0646 24 FE 3d2+ 0.0000 -0.0179 -0.0001 0.0327 0.0002 -0.0021 0.0093 0.0039 -0.0026 0.0133 25 FE 3d2+ -0.0021 0.4687 0.0032 0.2413 0.0132 0.1054 -0.3316 0.0098 0.3181 -1.0704 26 FE 4f0 0.0001 -0.0001 0.0007 0.0010 0.0028 -0.0005 -0.0006 -0.0001 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0004 -0.0029 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0002 -0.0024 -0.0008 -0.0005 0.0020 -0.0003 0.0005 0.0019 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 0.0004 0.0017 0.0007 0.0000 30 O1 2pz -0.0286 -0.0595 -0.0019 0.0434 0.0777 0.0841 -0.0688 0.0722 0.0545 -0.1210 31 O1 2pz -0.0428 -0.0732 -0.0086 0.0446 0.1242 0.1578 -0.0808 0.0656 0.1467 -0.2782 32 O1 2pz 0.4419 -0.5561 0.3776 -0.7330 -0.7977 -1.2327 0.6915 0.8638 -2.4837 1.0503 33 O23 2pz -0.0576 0.0586 -0.0032 -0.0488 0.1518 0.0881 0.1203 0.1438 -0.0570 0.1195 34 O23 2pz -0.0864 0.0727 -0.0163 -0.0545 0.2455 0.2075 0.1917 0.1297 -0.1505 0.2776 35 O23 2pz 0.8762 0.5604 0.7638 0.7705 -1.5416 -1.5439 -1.5395 1.8016 2.4387 -1.1516 36 N1 1s -0.0498 -0.0111 -0.0333 0.0040 0.0271 0.1104 0.0212 0.0985 -0.0208 -0.0939 37 N1 2px 0.0045 0.1098 0.0083 -0.3596 -0.0956 -0.1641 0.2587 -0.1381 0.3196 -0.0708 38 N1 2px -0.0006 0.0143 0.0043 -1.0665 -0.3440 -0.5135 0.7985 -0.6476 1.5306 -0.0209 39 N1 2py 0.0100 -0.0938 0.0143 0.2528 -0.1545 -0.1561 0.0571 -0.2415 -0.1037 0.0337 40 N1 2py 0.0036 -0.2831 0.0109 0.8224 -0.5542 -0.4747 0.1175 -1.1244 -0.1972 0.5991 41 N1 2pz 0.1208 -0.0147 0.1812 -0.1671 0.3160 -0.2426 -0.2753 -0.0766 -0.0767 0.0934 42 N1 2pz 0.0096 -0.0987 0.1680 -0.4486 0.9064 -0.5441 -0.8362 -0.5686 -0.2080 1.0630 43 N2 1s -0.0251 0.0113 -0.0168 -0.0069 0.0131 0.0505 0.0273 0.0497 0.0191 0.0930 44 N2 2px -0.0053 -0.0259 -0.0084 0.0311 0.0904 0.0086 0.2474 0.1408 0.0660 -0.0069 45 N2 2px 0.0001 -0.2383 -0.0069 0.1568 0.3259 0.0501 0.7181 0.6650 0.5812 0.5261 46 N2 2pz 0.0611 0.0132 0.0916 0.1672 0.1614 -0.2030 0.1427 -0.0360 0.0778 -0.0935 47 N2 2pz 0.0061 0.0935 0.0872 0.4491 0.4648 -0.5441 0.5123 -0.2793 0.2070 -1.0809 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1695 0.2093 0.2658 0.3385 0.3440 0.7413 0.7870 0.9701 1.2075 1.2201 1 FE 1s -0.0462 0.0464 -0.0003 0.1458 0.0453 -0.0002 0.0110 -0.0005 0.0352 0.1158 2 FE 1s -0.1059 0.0558 -0.0007 0.2844 0.0891 0.0007 -0.0767 0.0017 0.0967 0.3144 3 FE 1s -0.1012 0.3278 0.0002 0.5782 0.1769 -0.0067 0.4923 -0.0111 0.0580 0.2044 4 FE 1s -0.5888 -3.9280 -0.0051 -3.4714 -1.0621 0.0570 -3.7037 0.0506 -0.6081 -2.1114 5 FE 1s -27.1322 29.5787 -0.1593 -5.7661 -1.9716 -0.1745 9.9251 -0.0818 -1.5519 -4.7404 6 FE 1s -2.2210 1.3855 -0.0153 -0.9869 -0.3171 0.0017 -0.2629 0.0041 0.0900 0.3818 7 FE 2px -0.0001 0.0000 -0.0092 0.0100 -0.0318 -0.0262 -0.0003 0.0057 -0.0045 0.0012 8 FE 2px -0.0005 -0.0003 -0.0674 0.0739 -0.2347 -0.1971 -0.0022 0.0434 -0.0340 0.0093 9 FE 2px -0.0010 0.0005 -0.0826 0.0639 -0.2127 0.1105 -0.0010 -0.0040 0.0756 -0.0215 10 FE 2px 0.0064 0.0017 1.6300 -1.3408 4.3462 -0.8216 -0.0016 -0.5034 -0.4342 0.1164 11 FE 2px -0.0291 0.0128 0.8782 -0.5595 1.7425 1.2195 0.0257 0.0897 0.3588 -0.1048 12 FE 2pz -0.0114 0.0122 -0.0001 -0.0235 -0.0071 0.0008 -0.0402 0.0003 -0.0018 -0.0056 13 FE 2pz -0.0831 0.0894 -0.0010 -0.1730 -0.0523 0.0062 -0.3027 0.0022 -0.0136 -0.0422 14 FE 2pz -0.1577 0.0333 -0.0030 -0.2772 -0.0883 -0.0030 0.0885 -0.0002 -0.0491 -0.1607 15 FE 2pz 4.8244 0.7478 0.0635 6.5515 2.0433 -0.0260 1.9510 -0.0228 1.0720 3.5667 16 FE 2pz 7.3668 -6.6865 0.0420 1.9639 0.6531 0.0115 -0.5400 0.0068 0.2011 0.4936 17 FE 3d0 0.0211 0.1169 -0.0004 -0.1945 -0.0611 -0.0007 -0.1419 0.0040 0.2051 0.6623 18 FE 3d0 -0.0134 0.1569 -0.0002 -0.0511 -0.0153 0.0024 0.2786 -0.0063 -0.5702 -1.8432 19 FE 3d0 -2.5083 -8.2282 -0.0240 -2.0037 -0.5989 0.0606 -3.9679 0.0347 0.1517 0.3205 20 FE 3d1+ 0.0005 -0.0011 -0.1282 -0.0063 0.0058 0.2451 0.0030 -0.3676 -0.7159 0.2093 21 FE 3d1+ -0.0008 0.0033 -0.0733 -0.0186 0.0953 -0.8010 -0.0120 0.8019 1.6049 -0.4672 22 FE 3d1+ -0.0007 -0.0184 3.0880 1.3557 -4.4684 1.6176 0.0184 -1.3082 -0.5553 0.1669 23 FE 3d2+ 0.0019 -0.0007 -0.1511 -0.0066 0.0167 -0.1396 -0.0062 -0.7575 0.3278 -0.0937 24 FE 3d2+ -0.0007 0.0007 -0.1769 0.0069 0.0023 0.4704 0.0163 1.6220 -0.7104 0.2012 25 FE 3d2+ -0.0320 -0.0005 4.9974 -0.1420 0.3096 0.0783 -0.0019 -2.0252 -0.0694 0.0152 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0033 -0.0019 0.0004 -0.0038 0.0000 -0.0046 -0.0170 27 FE 4f1+ 0.0008 -0.0003 0.0015 0.0021 -0.0060 0.0012 -0.0002 0.0021 0.0092 -0.0025 28 FE 4f2+ -0.0003 0.0002 0.0023 -0.0014 0.0065 -0.0019 0.0003 -0.0006 -0.0045 0.0013 29 FE 4f3+ 0.0018 -0.0010 -0.0013 0.0052 0.0022 -0.0003 0.0003 0.0003 0.0028 0.0096 30 O1 2pz -0.0836 -0.0023 -0.0808 0.1891 -0.1098 -0.0603 0.0078 -0.0829 0.1592 -0.1846 31 O1 2pz -0.1990 -0.0298 -0.2127 0.4871 -0.3865 -0.0512 0.1845 0.0434 0.3032 0.2466 32 O1 2pz 1.9466 -4.2254 -2.1854 -0.1601 -0.3630 -0.5129 -2.2479 0.7666 0.1774 0.4488 33 O23 2pz -0.1656 -0.0047 0.0803 0.2350 0.2400 0.0613 0.0220 0.0752 -0.2706 -0.1843 34 O23 2pz -0.3999 -0.0596 0.2143 0.5175 0.6987 0.0430 0.3762 -0.0441 -0.0316 0.6517 35 O23 2pz 3.8585 -8.4514 2.2053 -0.6535 0.1717 0.6262 -4.4634 -0.7218 0.2740 0.9394 36 N1 1s 0.0365 -0.0385 0.0045 -0.0539 0.0660 -0.1235 -0.1573 0.0000 -0.0287 -0.0070 37 N1 2px -0.0146 -0.1314 -0.1297 -0.1593 0.0637 0.0251 0.5705 0.1660 0.2468 0.2022 38 N1 2px 0.0283 -1.3055 -2.2631 0.4202 0.5462 -1.0802 -1.0992 0.4378 0.1836 0.1261 39 N1 2py -0.0277 -0.2289 0.1380 -0.2275 -0.0621 0.6975 0.9972 -0.2651 0.4168 0.3836 40 N1 2py 0.0185 -2.2726 2.4009 0.9987 -0.0941 -0.6958 -1.8849 -0.5857 -0.0648 0.2989 41 N1 2pz 0.2403 0.0112 -0.0930 -0.1875 0.0487 0.4900 0.5692 0.1420 0.1244 -0.7678 42 N1 2pz 2.3607 1.9869 -0.9546 0.2125 0.9584 -1.0088 -0.9266 0.1440 0.0257 0.5356 43 N2 1s 0.0199 -0.0201 -0.0050 0.0084 -0.0791 0.1280 -0.0754 0.0007 0.0211 -0.0136 44 N2 2px 0.0151 0.1327 0.0570 0.1083 0.0999 0.6504 -0.5580 -0.1437 0.2700 -0.3634 45 N2 2px -0.0099 1.3041 0.9279 -0.4708 -0.3052 -1.2005 1.0589 -0.3093 -0.1360 -0.1284 46 N2 2pz 0.1195 0.0050 0.0929 -0.0480 -0.1226 -0.5056 0.2699 -0.1449 -0.3759 -0.2576 47 N2 2pz 1.1619 0.9934 0.9809 0.4636 -0.7472 1.0373 -0.4384 -0.1385 0.1338 0.2366 Orbital 31 32 33 Energy 1.2810 1.2939 1.2982 1 FE 1s 0.0032 -0.0721 0.0008 2 FE 1s 0.0079 -0.1679 0.0016 3 FE 1s 0.0106 -0.2648 0.0050 4 FE 1s -0.0449 1.2110 -0.0166 5 FE 1s -0.1530 3.3357 -0.0258 6 FE 1s -0.0456 0.8277 -0.0181 7 FE 2px -0.0025 -0.0003 -0.0042 8 FE 2px -0.0190 -0.0023 -0.0324 9 FE 2px 0.0271 0.0039 0.0606 10 FE 2px -0.0295 -0.0034 -0.2229 11 FE 2px -0.5512 -0.0330 -0.4647 12 FE 2pz 0.0002 -0.0011 0.0001 13 FE 2pz 0.0013 -0.0085 0.0010 14 FE 2pz -0.0076 0.1515 -0.0027 15 FE 2pz 0.0842 -2.0220 0.0233 16 FE 2pz 0.0878 -1.7040 0.0285 17 FE 3d0 0.0181 -0.4111 0.0039 18 FE 3d0 -0.0497 1.1454 -0.0110 19 FE 3d0 0.0851 -1.5840 0.0264 20 FE 3d1+ -0.1438 -0.0255 -0.0222 21 FE 3d1+ 0.4265 0.0635 0.1629 22 FE 3d1+ -1.7024 -0.1083 0.2715 23 FE 3d2+ -0.1458 -0.0001 0.0611 24 FE 3d2+ 0.3165 -0.0005 -0.2491 25 FE 3d2+ -1.9680 -0.1041 0.1170 26 FE 4f0 -0.0008 0.0089 -0.0005 27 FE 4f1+ 0.0021 0.0007 -0.0027 28 FE 4f2+ 0.0009 -0.0005 -0.0009 29 FE 4f3+ 0.0012 -0.0064 0.0006 30 O1 2pz -0.0840 0.1860 -0.1452 31 O1 2pz 0.1859 -0.4450 0.3464 32 O1 2pz 0.6829 -0.0346 -0.5268 33 O23 2pz 0.0541 0.3672 0.1337 34 O23 2pz -0.1160 -0.9273 -0.3191 35 O23 2pz -0.6801 -0.1611 0.5152 36 N1 1s 0.0107 0.0322 0.0155 37 N1 2px -1.0408 0.2187 -1.4101 38 N1 2px 1.6231 -0.3300 1.4243 39 N1 2py 1.0024 0.5805 0.1384 40 N1 2py -1.3144 -0.8499 -0.0123 41 N1 2pz -0.5876 -1.2092 0.6423 42 N1 2pz 0.8103 1.9256 -0.5306 43 N2 1s -0.0131 0.0152 -0.0164 44 N2 2px 0.3983 -0.2829 -0.5627 45 N2 2px -0.3971 0.4420 0.6783 46 N2 2pz 0.6881 -0.5807 -0.6013 47 N2 2pz -0.9654 0.9030 0.4700 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1100 -0.7840 -0.7721 -1.0531 -0.9784 -0.1376 -0.0344 -0.0006 0.0113 0.0838 1 FE 2py 0.1580 0.0197 -0.0016 0.0000 -0.0024 -0.0025 -0.0009 -0.0028 -0.0001 0.0140 2 FE 2py 1.0481 0.1411 -0.0114 -0.0001 -0.0176 -0.0184 -0.0069 -0.0207 -0.0005 0.1025 3 FE 2py 0.5517 0.0662 -0.0383 0.0049 0.0089 -0.0127 -0.0321 0.0298 0.0005 0.0983 4 FE 2py 0.0005 -0.1698 -0.1261 0.0118 0.0874 0.1937 0.6177 -0.6416 -0.0093 -2.3755 5 FE 2py -0.0013 -0.2299 0.3732 -0.0250 -0.0978 4.1390 2.3762 -2.0251 -0.0389 -0.8730 6 FE 3d2- 0.0007 0.0585 0.1072 -0.8384 0.9533 -0.0074 -0.0852 -0.0163 0.0002 -0.0024 7 FE 3d2- 0.0003 0.0152 0.1013 -0.2323 0.2359 0.0191 -0.0296 -0.0089 0.0002 -0.0029 8 FE 3d2- 0.0023 0.0671 -0.0040 0.0152 -0.0272 -0.4690 -0.2312 0.3596 0.0062 0.3109 9 FE 3d1- 0.0013 0.0362 0.1275 0.9460 0.8543 -0.0477 0.0510 -0.0062 -0.0006 0.0074 10 FE 3d1- 0.0016 -0.0070 0.1310 0.2623 0.2132 -0.0026 0.0419 -0.0008 -0.0003 0.0007 11 FE 3d1- 0.0029 -0.1533 0.4097 -0.0607 -0.1883 -0.6857 -0.5204 0.2151 0.0069 -0.0771 12 FE 4f3- -0.0019 -0.0004 0.0006 -0.0001 -0.0002 0.0005 0.0009 -0.0004 -0.0034 -0.0020 13 FE 4f2- 0.0004 -0.0028 -0.0008 -0.0002 0.0009 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0006 0.0006 0.0005 0.0001 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0066 0.6839 0.4285 0.0074 -0.1781 0.1008 -0.0779 0.1553 0.0026 0.0924 16 O23 2pz -0.0064 0.5938 0.2965 0.0078 -0.1741 0.1260 -0.0819 0.2149 0.0040 0.2473 17 O23 2pz -0.0015 -0.0911 0.3555 -0.0392 -0.1199 0.9635 1.2719 -1.7790 -0.0351 -4.2616 18 N1 1s 0.0026 -0.0963 0.1727 -0.0085 -0.0343 -0.0203 0.0106 -0.0212 -0.0007 0.0359 19 N1 2px -0.0020 0.2496 -0.4277 0.0175 0.0997 -0.0924 0.2455 0.1034 -0.4465 0.1055 20 N1 2px -0.0027 0.2076 -0.4078 0.0301 0.1283 -0.2816 0.7970 0.2606 -1.4967 0.1969 21 N1 2py -0.0032 0.4135 -0.7384 0.0429 0.1722 0.0055 -0.0746 0.4100 0.2611 -0.1959 22 N1 2py -0.0051 0.5291 -0.9079 0.0711 0.2920 -0.3039 -0.1365 1.2029 0.8731 -1.2990 23 N1 2pz -0.0028 0.3523 -0.6085 0.0408 0.1386 -0.0217 -0.2892 -0.3344 0.0004 0.1311 24 N1 2pz -0.0038 0.3990 -0.7464 0.0634 0.2441 -0.1612 -0.7715 -1.1060 0.0022 0.3313 25 N2 2py 0.0001 -0.0092 0.0010 0.0063 -0.0002 0.0827 -0.2546 0.1212 -0.2566 -0.1876 26 N2 2py -0.0004 0.0853 -0.1013 0.0095 0.0349 0.0912 -0.7729 0.3941 -0.8605 -0.8135 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1357 0.2647 0.3415 0.7411 0.9707 1.2079 1.2526 1.2809 1.2984 1 FE 2py 0.0222 0.0091 0.0333 -0.0262 -0.0056 -0.0048 -0.0001 -0.0026 0.0041 2 FE 2py 0.1625 0.0673 0.2460 -0.1971 -0.0427 -0.0363 -0.0005 -0.0199 0.0315 3 FE 2py 0.1010 0.0814 0.2195 0.1114 0.0043 0.0799 0.0009 0.0286 -0.0590 4 FE 2py -1.6636 -1.6208 -4.5314 -0.8266 0.4977 -0.4522 -0.0004 -0.0284 0.2132 5 FE 2py 2.5130 -0.8750 -1.8451 1.2166 -0.0989 0.3669 -0.0132 -0.5744 0.4441 6 FE 3d2- 0.0580 -0.1372 0.0161 0.1330 -0.7289 -0.3339 0.0014 0.1426 0.0642 7 FE 3d2- 0.0094 -0.1740 -0.0021 -0.4697 1.6249 0.7514 -0.0023 -0.3156 -0.2588 8 FE 3d2- -1.0689 4.9984 0.3574 -0.0804 -2.0219 0.0754 0.0304 1.9628 0.1972 9 FE 3d1- 0.0823 0.1173 -0.0069 0.2373 0.3606 -0.7212 -0.0035 -0.1351 0.0147 10 FE 3d1- -0.0492 0.0707 -0.0922 -0.8094 -0.8165 1.6759 0.0105 0.4200 -0.1416 11 FE 3d1- -0.0714 -3.0961 4.6599 1.6289 1.3131 -0.5864 -0.0274 -1.6917 -0.3354 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0013 -0.0008 13 FE 4f2- 0.0020 0.0016 0.0065 0.0019 -0.0004 0.0049 -0.0003 -0.0012 -0.0016 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0025 0.0090 0.0000 0.0020 0.0020 15 O23 2pz -0.2076 -0.1388 -0.2757 0.1061 -0.1395 -0.3581 0.0030 0.1392 -0.2364 16 O23 2pz -0.4897 -0.3703 -0.8910 0.0877 0.0734 -0.3921 -0.0085 -0.2970 0.5643 17 O23 2pz 1.9257 -3.7922 -0.5607 0.9544 1.2958 -0.0508 -0.0108 -1.1453 -0.9495 18 N1 1s 0.1605 -0.0080 -0.1368 -0.2187 0.0016 -0.0434 0.0007 0.0228 -0.0271 19 N1 2px -0.0378 -0.1409 -0.0107 0.7162 0.2600 0.3210 -1.3836 1.0583 -0.1216 20 N1 2px -0.6149 -2.3937 0.3962 -0.7288 0.6000 -0.1782 0.9769 -1.3706 -0.0210 21 N1 2py 0.0343 -0.0329 -0.1210 0.8603 0.1310 0.5404 0.8002 0.0982 1.2435 22 N1 2py -0.6677 -0.4896 0.0745 -1.9444 0.2655 -0.0568 -0.5619 0.1040 -1.3915 23 N1 2pz -0.1695 0.1609 -0.1783 0.8636 -0.2555 0.5221 -0.0064 -1.0944 -1.1095 24 N1 2pz -1.8884 1.6893 -1.4574 -1.7845 -0.2393 -0.1316 0.0174 1.5510 0.9092 25 N2 2py 0.0474 0.1054 -0.0514 -0.1901 -0.1601 -0.0041 -0.8296 -0.8281 0.7042 26 N2 2py 0.1907 1.8269 -0.3053 -0.3404 -0.3863 0.1234 0.6033 1.2113 -0.6616 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 110 22u uu 020 uu 0.191765 0.036774 133 2u2 uu ud0 uu 0.144658 0.020926 134 2u2 uu 020 uu 0.070179 0.004925 136 2u2 uu 0du uu 0.073196 0.005358 157 u22 uu ud0 uu 0.076972 0.005925 160 u22 uu 0du uu -0.114919 0.013206 174 uuu 22 u2u 00 -0.163984 0.026891 198 2uu 2u u20 u0 -0.173804 0.030208 202 2uu 2u 02u u0 0.097783 0.009562 224 u2u 2u u20 u0 -0.079984 0.006397 228 u2u 2u 02u u0 -0.130570 0.017049 250 uu2 2u u20 u0 -0.053570 0.002870 253 uu2 2u udu u0 -0.131675 0.017338 286 2uu u2 u20 0u 0.169399 0.028696 290 2uu u2 02u 0u -0.095364 0.009094 312 u2u u2 u20 0u 0.078157 0.006109 316 u2u u2 02u 0u 0.127583 0.016277 338 uu2 u2 u20 0u 0.052301 0.002735 341 uu2 u2 udu 0u 0.128987 0.016638 543 uuu 20 u2u 20 0.162023 0.026251 617 20u uu 220 uu 0.152365 0.023215 619 20u uu d2u uu -0.077007 0.005930 621 20u uu u2d uu -0.091486 0.008370 641 udu uu 220 uu 0.108245 0.011717 645 udu uu u2d uu 0.062784 0.003942 649 udu uu 022 uu -0.094746 0.008977 667 02u uu d2u uu 0.056414 0.003183 669 02u uu u2d uu 0.066165 0.004378 673 02u uu 022 uu 0.098216 0.009646 691 uud uu d2u uu 0.055698 0.003102 693 uud uu u2d uu -0.050138 0.002514 714 u02 uu 2du uu 0.114429 0.013094 720 u02 uu ud2 uu -0.061991 0.003843 738 0u2 uu 2du uu 0.060495 0.003660 744 0u2 uu ud2 uu 0.094784 0.008984 774 uuu du u2u ud -0.142577 0.020328 795 uuu ud u2u du -0.141902 0.020136 825 uuu 02 u2u 02 0.154435 0.023850 837 2uu u0 u20 2u 0.177082 0.031358 841 2uu u0 02u 2u -0.099669 0.009934 863 u2u u0 u20 2u 0.081416 0.006629 867 u2u u0 02u 2u 0.132953 0.017677 889 uu2 u0 u20 2u 0.054533 0.002974 892 uu2 u0 udu 2u 0.134309 0.018039 925 2uu 0u u20 u2 -0.172692 0.029822 929 2uu 0u 02u u2 0.097216 0.009451 951 u2u 0u u20 u2 -0.079423 0.006308 955 u2u 0u 02u u2 -0.129716 0.016826 977 uu2 0u u20 u2 -0.053273 0.002838 980 uu2 0u udu u2 -0.130661 0.017072 1012 u0u 2u 22u u0 0.139340 0.019416 1014 u0u 2u u22 u0 -0.076788 0.005896 1038 0uu 2u 22u u0 0.077998 0.006084 1040 0uu 2u u22 u0 0.119590 0.014302 1093 u0u u2 22u 0u -0.136250 0.018564 1095 u0u u2 u22 0u 0.074697 0.005580 1119 0uu u2 22u 0u -0.076174 0.005803 1121 0uu u2 u22 0u -0.116744 0.013629 1153 uuu uu d2d uu 0.051397 0.002642 1196 uuu 00 u2u 22 -0.169945 0.028881 1206 00u uu 222 uu 0.141977 0.020158 1216 u0u u0 22u 2u -0.142108 0.020195 1218 u0u u0 u22 2u 0.077809 0.006054 1222 0uu u0 22u 2u -0.079084 0.006254 1224 0uu u0 u22 2u -0.121229 0.014696 1237 u0u 0u 22u u2 0.138389 0.019151 1239 u0u 0u u22 u2 -0.076129 0.005796 1243 0uu 0u 22u u2 0.077405 0.005992 1245 0uu 0u u22 u2 0.118628 0.014073 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.17 0.36 Integral section 0.00 0.00 Orbital transfm. 0.41 3.99 3-part. density 29.09 46.78 Integral section 0.19 0.44 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .23E+07 .48E+07 .74E+07 .57E+07 CPU sec: 130.2 116.8 123.9 106.5 477.3 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .35E+06 .12E+05 .17E+06 .99E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 9.1 9.4 .87E+03 9.6 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .58E+07 .28E+07 .58E+07 .34E+07 CPU sec: 127.1 110.4 129.6 116.5 483.5 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .46E+06 .94E+04 .47E+05 .26E+05 CPU sec: 0.4 0.3 0.4 0.3 1.4 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 3.8 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 3.8 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .20E+06 .44E+04 .19E+05 .75E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.1 2.1 2.5 2.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 2.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 2.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 257.7 227.4 253.9 223.3 962.3 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.017502-0.048439-0.067868-0.224952-0.129452-0.103614-0.176570-0.584513-1.317906 0.010531 2 0.017264-0.048651-0.068152-0.224564-0.129667-0.103877-0.176692-0.584754-1.319092 0.002059 3 0.017250-0.048649-0.068176-0.224553-0.129649-0.103899-0.176706-0.584742-1.319123 0.000736 4 0.017271-0.048632-0.068163-0.224579-0.129641-0.103896-0.176697-0.584728-1.319065 0.000090 5 0.017270-0.048632-0.068165-0.224578-0.129641-0.103897-0.176697-0.584728-1.319068 0.000031 6 0.017270-0.048632-0.068164-0.224579-0.129640-0.103898-0.176697-0.584727-1.319066 0.000013 7 0.017270-0.048632-0.068164-0.224579-0.129640-0.103898-0.176697-0.584727-1.319067 0.000001 8 0.017270-0.048632-0.068164-0.224579-0.129640-0.103897-0.176697-0.584727-1.319066 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00396382 0.00406308 0.00512328 0.00412028 0.01727046 VJTIP -0.00018041 -0.00004371 -0.00010358 -0.00003028 -0.00035799 VJTIM -0.00746206 -0.01679919 -0.00739500 -0.01661749 -0.04827375 ATVX -0.02469600 -0.00954569 -0.02459225 -0.00933026 -0.06816420 AIVX -0.05031557 -0.03969347 -0.09498089 -0.03958926 -0.22457920 VJAIP -0.02158609 -0.01637999 -0.01880691 -0.01493005 -0.07170305 VJAIM -0.01750319 -0.01343059 -0.01488961 -0.01211390 -0.05793729 BVATP -0.00703504 -0.00233138 -0.00675327 -0.00231139 -0.01843108 BVATM -0.01673820 -0.02589695 -0.01692575 -0.02590549 -0.08546639 BJATP -0.02534060 -0.01493414 -0.02757012 -0.01464356 -0.08248842 BJATM -0.02902701 -0.01653145 -0.03231673 -0.01633314 -0.09420834 BJAIP -0.16310395 -0.09359839 -0.09036932 -0.04973527 -0.39680692 BJAIM -0.03389249 -0.04750131 -0.05442635 -0.05210013 -0.18792028 Summed: -0.39291679 -0.29262319 -0.38400651 -0.24951996 -1.31906645 Reference energy: -303.5245411625 E2 (Non-variational): -1.3190664521 Shift correction: -0.0187048784 E2 (Variational): -1.3377713305 Total energy: -304.8623124930 Residual norm: 0.0000000531 Reference weight: 0.71520 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1720616717 One Inactive Excited: -0.3840055027 Two Inactive Excited: -0.7629992777 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.08624715 0.00008507 -0.00004066 0.00000000 VJTU 1 Mu1.0002 In1.004 0.11402141 0.00000984 -0.00000591 0.00000000 VJTU 1 Mu1.0003 In1.004 0.12949264 0.00002071 -0.00002173 0.00000000 VJTU 1 Mu1.0004 In1.004 0.15537237 0.00005104 -0.00004683 0.00000000 VJTU 1 Mu1.0005 In1.004 0.16159372 -0.00012345 0.00012344 -0.00000002 VJTU 1 Mu1.0006 In1.004 0.18748858 0.00007806 -0.00008081 -0.00000001 VJTU 1 Mu1.0007 In1.004 0.19531392 0.00001069 -0.00001596 0.00000000 VJTU 1 Mu1.0008 In1.004 0.19904575 0.00004552 -0.00003383 0.00000000 VJTU 1 Mu1.0009 In1.004 0.21244983 0.00007394 -0.00007340 -0.00000001 VJTU 1 Mu1.0010 In1.004 0.22051562 -0.00005347 0.00005360 0.00000000 VJTU 1 Mu1.0011 In1.004 0.22184599 0.00001305 -0.00002204 0.00000000 VJTU 1 Mu1.0012 In1.004 0.23632638 0.00002204 -0.00002346 0.00000000 VJTU 1 Mu1.0013 In1.004 0.23931480 0.00002097 -0.00001231 0.00000000 VJTU 1 Mu1.0014 In1.004 0.24525257 0.00000952 0.00000234 0.00000000 VJTU 1 Mu1.0015 In1.004 0.24810341 -0.00012842 0.00016229 -0.00000002 VJTU 1 Mu1.0016 In1.004 0.27471966 -0.00008614 0.00009422 -0.00000001 VJTU 1 Mu1.0017 In1.004 0.27780701 -0.00006374 0.00008552 -0.00000001 VJTU 1 Mu1.0018 In1.004 0.27834324 0.00004453 -0.00004562 0.00000000 VJTU 1 Mu1.0019 In1.004 0.28094636 0.00005413 -0.00008245 0.00000000 VJTU 1 Mu1.0020 In1.004 0.28323788 0.00023843 -0.00028807 -0.00000007 VJTU 1 Mu1.0021 In1.004 0.28579203 -0.00013691 0.00016815 -0.00000002 VJTU 1 Mu1.0022 In1.004 0.28981166 0.00047499 -0.00057796 -0.00000027 VJTU 1 Mu1.0023 In1.004 0.29483766 -0.00092928 0.00109995 -0.00000102 VJTU 1 Mu1.0024 In1.004 0.29785188 0.00048366 -0.00057444 -0.00000028 VJTU 1 Mu1.0025 In1.004 0.29876545 -0.00043176 0.00053572 -0.00000023 VJTU 1 Mu1.0001 In1.005 0.06956000 -0.00005169 0.00001978 0.00000000 VJTU 1 Mu1.0002 In1.005 0.09733426 0.00002037 -0.00001066 0.00000000 VJTU 1 Mu1.0003 In1.005 0.11280549 -0.00016610 0.00010045 -0.00000002 VJTU 1 Mu1.0004 In1.005 0.13868522 0.00000359 0.00000089 0.00000000 VJTU 1 Mu1.0005 In1.005 0.14490657 0.00014805 -0.00011501 -0.00000002 VJTU 1 Mu1.0006 In1.005 0.17080143 0.00019814 -0.00018494 -0.00000004 VJTU 1 Mu1.0007 In1.005 0.17862677 -0.00001726 -0.00001129 0.00000000 VJTU 1 Mu1.0008 In1.005 0.18235860 0.00009332 -0.00002151 0.00000000 VJTU 1 Mu1.0009 In1.005 0.19576268 0.00030315 -0.00031442 -0.00000010 VJTU 1 Mu1.0010 In1.005 0.20382847 0.00000787 -0.00001725 0.00000000 VJTU 1 Mu1.0011 In1.005 0.20515884 -0.00011638 0.00011340 -0.00000001 VJTU 1 Mu1.0012 In1.005 0.21963923 -0.00007144 0.00013392 -0.00000001 VJTU 1 Mu1.0013 In1.005 0.22262765 -0.00006607 0.00012696 -0.00000001 VJTU 1 Mu1.0014 In1.005 0.22856542 -0.00009770 0.00011477 -0.00000001 VJTU 1 Mu1.0015 In1.005 0.23141626 -0.00026988 0.00035854 -0.00000010 VJTU 1 Mu1.0016 In1.005 0.25803251 -0.00006085 0.00006420 0.00000000 VJTU 1 Mu1.0017 In1.005 0.26111986 0.00007511 -0.00008550 -0.00000001 VJTU 1 Mu1.0018 In1.005 0.26165609 0.00002442 -0.00002912 0.00000000 VJTU 1 Mu1.0019 In1.005 0.26425921 -0.00007521 0.00007236 -0.00000001 VJTU 1 Mu1.0020 In1.005 0.26655073 0.00064988 -0.00078841 -0.00000051 VJTU 1 Mu1.0021 In1.005 0.26910488 0.00004651 -0.00006058 0.00000000 VJTU 1 Mu1.0022 In1.005 0.27312451 0.00049607 -0.00059191 -0.00000029 VJTU 1 Mu1.0023 In1.005 0.27815051 -0.00091297 0.00105740 -0.00000097 VJTU 1 Mu1.0024 In1.005 0.28116473 0.00060570 -0.00071401 -0.00000043 VJTU 1 Mu1.0025 In1.005 0.28207830 -0.00086571 0.00109366 -0.00000095 VJTU 1 Mu1.0026 In1.005 0.28485600 -0.00101766 0.00123550 -0.00000126 VJTU 1 Mu1.0027 In1.005 0.28736436 0.00103233 -0.00123676 -0.00000128 VJTU 1 Mu1.0028 In1.005 0.28946198 0.00232419 -0.00286010 -0.00000665 VJTU 1 Mu1.0029 In1.005 0.29230077 -0.00017738 0.00027320 -0.00000005 VJTU 1 Mu1.0030 In1.005 0.29263239 0.00198283 -0.00244162 -0.00000484 VJTU 1 Mu1.0031 In1.005 0.29560496 -0.00041089 0.00059088 -0.00000024 VJTU 1 Mu1.0032 In1.005 0.29684958 0.00094043 -0.00104700 -0.00000098 VJTU 1 Mu1.0001 In1.006 -0.49722519 0.00004454 -0.00000320 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.46945094 0.00000245 -0.00001146 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.45397970 0.00011414 0.00017220 0.00000002 VJTU 1 Mu1.0004 In1.006 -0.42809998 -0.00005395 -0.00008498 0.00000000 VJTU 1 Mu1.0005 In1.006 -0.42187862 -0.00041712 -0.00063162 0.00000026 VJTU 1 Mu1.0006 In1.006 -0.39598376 -0.00019075 -0.00023947 0.00000005 VJTU 1 Mu1.0007 In1.006 -0.38815842 -0.00003056 -0.00004148 0.00000000 VJTU 1 Mu1.0008 In1.006 -0.38442659 0.00009800 0.00011547 0.00000001 VJTU 1 Mu1.0009 In1.006 -0.37102251 0.00015363 0.00012114 0.00000002 VJTU 1 Mu1.0010 In1.006 -0.36295672 -0.00015377 -0.00015949 0.00000002 VJTU 1 Mu1.0011 In1.006 -0.36162636 0.00011475 0.00015500 0.00000002 VJTU 1 Mu1.0012 In1.006 -0.34714597 -0.00009292 -0.00012307 0.00000001 VJTU 1 Mu1.0013 In1.006 -0.34415755 -0.00004755 -0.00008180 0.00000000 VJTU 1 Mu1.0014 In1.006 -0.33821977 0.00014074 0.00016142 0.00000002 VJTU 1 Mu1.0015 In1.006 -0.33536893 -0.00004847 -0.00004315 0.00000000 VJTU 1 Mu1.0016 In1.006 -0.30875268 -0.00013119 -0.00009353 0.00000001 VJTU 1 Mu1.0017 In1.006 -0.30566533 -0.00022358 -0.00032692 0.00000007 VJTU 1 Mu1.0018 In1.006 -0.30512911 0.00030985 0.00031471 0.00000010 VJTU 1 Mu1.0019 In1.006 -0.30252598 0.00007330 0.00017761 0.00000001 VJTU 1 Mu1.0020 In1.006 -0.30023446 0.00063653 0.00073774 0.00000047 VJTU 1 Mu1.0021 In1.006 -0.29768031 -0.00046905 -0.00054190 0.00000025 VJTU 1 Mu1.0022 In1.006 -0.29366068 0.00142016 0.00160643 0.00000228 VJTU 1 Mu1.0023 In1.006 -0.28863469 -0.00287913 -0.00306312 0.00000882 VJTU 1 Mu1.0024 In1.006 -0.28562046 0.00152727 0.00166347 0.00000254 VJTU 1 Mu1.0025 In1.006 -0.28470690 -0.00113809 -0.00134894 0.00000154 VJTU 1 Mu1.0026 In1.006 -0.28192920 -0.00169213 -0.00189894 0.00000321 VJTU 1 Mu1.0027 In1.006 -0.27942084 0.00216868 0.00227019 0.00000492 VJTU 1 Mu1.0028 In1.006 -0.27732321 0.00358737 0.00398714 0.00001430 VJTU 1 Mu1.0029 In1.006 -0.27448442 -0.00016296 -0.00021557 0.00000004 VJTU 1 Mu1.0030 In1.006 -0.27415280 0.00171682 0.00200249 0.00000344 VJTU 1 Mu1.0031 In1.006 -0.27118023 0.00069149 0.00004390 0.00000003 VJTU 1 Mu1.0032 In1.006 -0.26993561 0.00399755 0.00365281 0.00001460 VJTU 1 Mu1.0033 In1.006 -0.26657262 0.00043295 0.00029145 0.00000013 VJTU 1 Mu1.0034 In1.006 -0.26605537 -0.00315061 -0.00344242 0.00001085 VJTU 1 Mu1.0035 In1.006 -0.26282004 -0.00162835 -0.00193158 0.00000315 VJTU 1 Mu1.0036 In1.006 -0.26220359 -0.00150195 -0.00165881 0.00000249 VJTU 1 Mu1.0037 In1.006 -0.25970815 0.00137870 0.00123726 0.00000171 VJTU 1 Mu1.0038 In1.006 -0.25843783 0.00078447 0.00085667 0.00000067 VJTU 1 Mu1.0039 In1.006 -0.25786778 -0.00324651 -0.00320969 0.00001042 VJTU 1 Mu1.0040 In1.006 -0.25634147 0.00148345 0.00163977 0.00000243 VJTU 1 Mu1.0041 In1.006 -0.25475430 -0.00096284 -0.00094601 0.00000091 VJTU 1 Mu1.0042 In1.006 -0.25327317 -0.00136653 -0.00155100 0.00000212 VJTU 1 Mu1.0043 In1.006 -0.25190649 -0.00224533 -0.00255563 0.00000574 VJTU 1 Mu1.0044 In1.006 -0.25067048 -0.00125260 -0.00151061 0.00000189 VJTU 1 Mu1.0045 In1.006 -0.24994733 0.00055408 0.00030338 0.00000017 VJTU 1 Mu1.0046 In1.006 -0.24772241 -0.00056622 -0.00075594 0.00000043 VJTU 1 Mu1.0047 In1.006 -0.24643608 0.00085462 0.00078625 0.00000067 VJTU 1 Mu1.0048 In1.006 -0.24605783 0.00040566 0.00036787 0.00000015 VJTU 1 Mu1.0049 In1.006 -0.24364591 0.00114966 0.00129310 0.00000149 VJTU 1 Mu1.0050 In1.006 -0.24106216 0.00095785 0.00101003 0.00000097 VJTU 1 Mu1.0051 In1.006 -0.23952453 0.00072016 0.00075855 0.00000055 VJTU 1 Mu1.0052 In1.006 -0.23849675 -0.00225674 -0.00226187 0.00000510 VJTU 1 Mu1.0053 In1.006 -0.23686464 0.00045780 0.00042644 0.00000020 VJTU 1 Mu1.0054 In1.006 -0.23465278 0.00089367 0.00090647 0.00000081 VJTU 1 Mu1.0055 In1.006 -0.23247111 0.00000787 0.00002671 0.00000000 VJTU 1 Mu1.0056 In1.006 -0.23217581 0.00103498 0.00100751 0.00000104 VJTU 1 Mu1.0057 In1.006 -0.23111406 -0.00050799 -0.00058860 0.00000030 VJTU 1 Mu1.0058 In1.006 -0.22966809 -0.00142232 -0.00146447 0.00000208 VJTU 1 Mu1.0059 In1.006 -0.22787263 0.00012669 0.00021846 0.00000003 VJTU 1 Mu1.0060 In1.006 -0.22634051 0.00063731 0.00063694 0.00000041 VJTU 1 Mu1.0061 In1.006 -0.22527295 -0.00073711 -0.00071869 0.00000053 VJTU 1 Mu1.0062 In1.006 -0.22469770 0.00004722 0.00000885 0.00000000 VJTU 1 Mu1.0063 In1.006 -0.22147391 0.00114698 0.00115477 0.00000132 VJTU 1 Mu1.0064 In1.006 -0.22014926 0.00124441 0.00130141 0.00000162 VJTU 1 Mu1.0065 In1.006 -0.21912261 0.00017927 0.00011934 0.00000002 VJTU 1 Mu1.0066 In1.006 -0.21858008 -0.00024210 -0.00024035 0.00000006 VJTU 1 Mu1.0067 In1.006 -0.21721644 -0.00095004 -0.00093628 0.00000089 VJTU 1 Mu1.0068 In1.006 -0.21678161 0.00124720 0.00127607 0.00000159 VJTU 1 Mu1.0069 In1.006 -0.21499663 -0.00015507 -0.00012795 0.00000002 VJTU 1 Mu1.0070 In1.006 -0.21439586 0.00052887 0.00049303 0.00000026 VJTU 1 Mu1.0071 In1.006 -0.21398657 0.00052063 0.00056381 0.00000029 VJTU 1 Mu1.0072 In1.006 -0.21237897 0.00066066 0.00070287 0.00000046 VJTU 1 Mu1.0073 In1.006 -0.21134034 0.00049865 0.00051409 0.00000026 VJTU 1 Mu1.0074 In1.006 -0.21106443 -0.00028979 -0.00033429 0.00000010 VJTU 1 Mu1.0075 In1.006 -0.21053928 0.00003247 -0.00000253 0.00000000 VJTU 1 Mu1.0076 In1.006 -0.21006615 -0.00100920 -0.00099931 0.00000101 VJTU 1 Mu1.0077 In1.006 -0.20908883 0.00284233 0.00274139 0.00000779 VJTU 1 Mu1.0078 In1.006 -0.20813027 -0.00328787 -0.00319248 0.00001050 VJTU 1 Mu1.0079 In1.006 -0.20570187 0.00281009 0.00276221 0.00000776 VJTU 1 Mu1.0080 In1.006 -0.20449498 0.00128887 0.00117203 0.00000151 VJTU 1 Mu1.0081 In1.006 -0.20365506 0.00015204 0.00011600 0.00000002 VJTU 1 Mu1.0082 In1.006 -0.20304258 -0.00044443 -0.00053156 0.00000024 VJTU 1 Mu1.0083 In1.006 -0.20257316 -0.00084114 -0.00083517 0.00000070 VJTU 1 Mu1.0084 In1.006 -0.20191554 -0.00119823 -0.00112086 0.00000134 VJTU 1 Mu1.0085 In1.006 -0.20033165 -0.00370902 -0.00347235 0.00001288 VJTU 1 Mu1.0086 In1.006 -0.20002342 -0.00088835 -0.00092170 0.00000082 VJTU 1 Mu1.0087 In1.006 -0.19853831 -0.00038837 -0.00034211 0.00000013 VJTU 1 Mu1.0088 In1.006 -0.19742708 -0.00097560 -0.00099357 0.00000097 VJTU 1 Mu1.0089 In1.006 -0.19623246 -0.00173206 -0.00160328 0.00000278 VJTU 1 Mu1.0090 In1.006 -0.19598608 0.00025087 0.00025394 0.00000006 VJTU 1 Mu1.0091 In1.006 -0.19436151 0.00079581 0.00071320 0.00000057 VJTU 1 Mu1.0092 In1.006 -0.19257298 -0.00117439 -0.00107925 0.00000127 VJTU 1 Mu1.0093 In1.006 -0.19105859 -0.00103470 -0.00077736 0.00000080 VJTU 1 Mu1.0094 In1.006 -0.19000035 0.00142989 0.00126615 0.00000181 VJTU 1 Mu1.0095 In1.006 -0.18929930 -0.00166405 -0.00145837 0.00000243 VJTU 1 Mu1.0096 In1.006 -0.18811615 0.00038193 0.00027553 0.00000011 VJTU 1 Mu1.0097 In1.006 -0.18685325 -0.00208742 -0.00175880 0.00000367 VJTU 1 Mu1.0098 In1.006 -0.18548749 0.00045245 0.00038265 0.00000017 VJTU 1 Mu1.0099 In1.006 -0.18466546 -0.00108639 -0.00096990 0.00000105 VJTU 1 Mu1.0100 In1.006 -0.18366489 0.00046209 0.00038481 0.00000018 VJTU 1 Mu1.0101 In1.006 -0.18300369 -0.00121940 -0.00113511 0.00000138 VJTU 1 Mu1.0102 In1.006 -0.18205973 0.00136205 0.00113635 0.00000155 VJTU 1 Mu1.0103 In1.006 -0.18031296 0.00445355 0.00407505 0.00001815 VJTU 1 Mu1.0104 In1.006 -0.17989812 -0.00101750 -0.00086324 0.00000088 VJTU 1 Mu1.0105 In1.006 -0.17849981 -0.00059949 -0.00050381 0.00000030 VJTU 1 Mu1.0106 In1.006 -0.17718058 -0.00108225 -0.00088403 0.00000096 VJTU 1 Mu1.0107 In1.006 -0.17609921 0.00186252 0.00162386 0.00000302 VJTU 1 Mu1.0108 In1.006 -0.17482895 0.00224602 0.00190727 0.00000428 VJTU 1 Mu1.0109 In1.006 -0.17391183 0.00008121 0.00009813 0.00000001 VJTU 1 Mu1.0110 In1.006 -0.17173390 0.00257092 0.00222219 0.00000571 VJTU 1 Mu1.0111 In1.006 -0.16824772 0.00161235 0.00137962 0.00000222 VJTU 1 Mu1.0112 In1.006 -0.16668741 -0.00088206 -0.00072707 0.00000064 VJTU 1 Mu1.0113 In1.006 -0.16580509 -0.00140299 -0.00122184 0.00000171 VJTU 1 Mu1.0114 In1.006 -0.16361526 -0.00103890 -0.00088000 0.00000091 VJTU 1 Mu1.0115 In1.006 -0.16257618 0.00082917 0.00064865 0.00000054 VJTU 1 Mu1.0116 In1.006 -0.16239451 0.00167046 0.00138938 0.00000232 VJTU 1 Mu1.0117 In1.006 -0.16077216 0.00050588 0.00038069 0.00000019 VJTU 1 Mu1.0118 In1.006 -0.15820980 0.00054996 0.00048889 0.00000027 VJTU 1 Mu1.0119 In1.006 -0.15715752 0.00115133 0.00090784 0.00000105 VJTU 1 Mu1.0120 In1.006 -0.15576931 -0.00154168 -0.00122630 0.00000189 VJTU 1 Mu1.0121 In1.006 -0.15395843 -0.00004456 -0.00006493 0.00000000 VJTU 1 Mu1.0122 In1.006 -0.15140136 0.00075556 0.00058915 0.00000045 VJTU 1 Mu1.0123 In1.006 -0.15041758 0.00055381 0.00039968 0.00000022 VJTU 1 Mu1.0124 In1.006 -0.14926812 0.00007380 0.00002459 0.00000000 VJTU 1 Mu1.0125 In1.006 -0.14853857 -0.00148076 -0.00114100 0.00000169 VJTU 1 Mu1.0126 In1.006 -0.14709060 -0.00034509 -0.00028449 0.00000010 VJTU 1 Mu1.0127 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0.00000005 VJTU 1 Mu1.0172 In1.010 -0.27351942 -0.00031906 -0.00042735 0.00000014 VJTU 1 Mu1.0173 In1.010 -0.27224027 0.00031021 0.00002186 0.00000001 VJTU 1 Mu1.0174 In1.010 -0.27214909 -0.00013555 -0.00020862 0.00000003 VJTU 1 Mu1.0175 In1.010 -0.26960346 -0.00328396 -0.00466559 0.00001532 VJTU 1 Mu1.0176 In1.010 -0.26826077 -0.00039143 -0.00047978 0.00000019 VJTU 1 Mu1.0177 In1.010 -0.26653909 -0.00090072 -0.00101423 0.00000091 VJTU 1 Mu1.0178 In1.010 -0.26543679 -0.00094318 -0.00119623 0.00000113 VJTU 1 Mu1.0179 In1.010 -0.26273582 0.00080972 0.00142038 0.00000115 VJTU 1 Mu1.0180 In1.010 -0.26014141 -0.00043502 -0.00041723 0.00000018 VJTU 1 Mu1.0181 In1.010 -0.25986974 -0.00054431 -0.00087393 0.00000048 VJTU 1 Mu1.0182 In1.010 -0.25752917 0.00013884 0.00036591 0.00000005 VJTU 1 Mu1.0183 In1.010 -0.25364993 0.00116271 0.00117682 0.00000137 VJTU 1 Mu1.0184 In1.010 -0.25047221 0.00014658 0.00039295 0.00000006 VJTU 1 Mu1.0185 In1.010 -0.24895676 -0.00220317 -0.00269566 0.00000594 VJTU 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0.00219856 0.00265215 0.00000583 VJTU 1 Mu1.0229 In1.010 -0.18716135 -0.00298710 -0.00329665 0.00000985 VJTU 1 Mu1.0230 In1.010 -0.18434835 -0.00124605 -0.00109245 0.00000136 VJTU 1 Mu1.0231 In1.010 -0.18198226 0.00113248 0.00134191 0.00000152 VJTU 1 Mu1.0232 In1.010 -0.18194785 0.00292586 0.00294960 0.00000863 VJTU 1 Mu1.0233 In1.010 -0.18125941 -0.00077981 -0.00084231 0.00000066 VJTU 1 Mu1.0234 In1.010 -0.18008354 0.00034137 0.00011885 0.00000004 VJTU 1 Mu1.0235 In1.010 -0.17237740 0.00208129 0.00188458 0.00000392 VJTU 1 Mu1.0236 In1.010 -0.17069269 -0.00164084 -0.00136676 0.00000224 VJTU 1 Mu1.0237 In1.010 -0.16925064 -0.00288906 -0.00298718 0.00000863 VJTU 1 Mu1.0238 In1.010 -0.16831936 0.00101365 0.00109337 0.00000111 VJTU 1 Mu1.0239 In1.010 -0.16716308 0.00073503 0.00074247 0.00000055 VJTU 1 Mu1.0240 In1.010 -0.16652945 0.00105572 0.00069096 0.00000073 VJTU 1 Mu1.0241 In1.010 -0.16296118 -0.00004114 0.00011703 0.00000000 VJTU 1 Mu1.0242 In1.010 -0.16218264 -0.00004474 -0.00015033 0.00000001 VJTU 1 Mu1.0243 In1.010 -0.15753298 0.00028659 0.00031274 0.00000009 VJTU 1 Mu1.0244 In1.010 -0.15657134 0.00246027 0.00176687 0.00000435 VJTU 1 Mu1.0245 In1.010 -0.15533570 0.00482810 0.00469164 0.00002265 VJTU 1 Mu1.0246 In1.010 -0.15214448 -0.00024540 -0.00024604 0.00000006 VJTU 1 Mu1.0247 In1.010 -0.14532052 -0.00740641 -0.00581069 0.00004304 VJTU 1 Mu1.0248 In1.010 -0.14349687 -0.00098514 -0.00073539 0.00000072 VJTU 1 Mu1.0249 In1.010 -0.14258901 0.00679015 0.00527437 0.00003581 VJTU 1 Mu1.0250 In1.010 -0.13871407 -0.00281657 -0.00219687 0.00000619 VJTU 1 Mu1.0251 In1.010 -0.13606054 -0.00189487 -0.00151696 0.00000287 VJTU 1 Mu1.0252 In1.010 -0.12130514 0.00669019 0.00584931 0.00003913 VJTU 2 Mu2.0001 In2.002 0.07384597 -0.00025408 0.00012031 -0.00000003 VJTU 2 Mu2.0002 In2.002 0.11773978 0.00003978 -0.00002179 0.00000000 VJTU 2 Mu2.0003 In2.002 0.14124373 -0.00024944 0.00020768 -0.00000005 VJTU 2 Mu2.0004 In2.002 0.14325203 0.00019849 -0.00016855 -0.00000003 VJTU 2 Mu2.0005 In2.002 0.14603651 0.00011120 -0.00010991 -0.00000001 VJTU 2 Mu2.0006 In2.002 0.15418619 -0.00010926 0.00008274 -0.00000001 VJTU 2 Mu2.0007 In2.002 0.17719752 -0.00003669 0.00010140 0.00000000 VJTU 2 Mu2.0008 In2.002 0.18983894 -0.00010246 0.00008914 -0.00000001 VJTU 2 Mu2.0009 In2.002 0.20249999 -0.00001847 0.00001788 0.00000000 VJTU 2 Mu2.0010 In2.002 0.20993113 -0.00017116 0.00019724 -0.00000003 VJTU 2 Mu2.0011 In2.002 0.21120803 -0.00015679 0.00013038 -0.00000002 VJTU 2 Mu2.0012 In2.002 0.21448331 0.00015132 -0.00014174 -0.00000002 VJTU 2 Mu2.0013 In2.002 0.22999490 -0.00034204 0.00038418 -0.00000013 VJTU 2 Mu2.0014 In2.002 0.23644231 0.00188320 -0.00213726 -0.00000402 VJTU 2 Mu2.0015 In2.002 0.23912631 0.00090102 -0.00103396 -0.00000093 VJTU 2 Mu2.0016 In2.002 0.24369043 0.00007670 -0.00008797 -0.00000001 VJTU 2 Mu2.0017 In2.002 0.24613017 -0.00051892 0.00072227 -0.00000037 VJTU 2 Mu2.0018 In2.002 0.25219794 -0.00007803 0.00015367 -0.00000001 VJTU 2 Mu2.0019 In2.002 0.26229840 0.00023736 -0.00028083 -0.00000007 VJTU 2 Mu2.0020 In2.002 0.26700590 0.00014267 -0.00012483 -0.00000002 VJTU 2 Mu2.0021 In2.002 0.27013727 -0.00013116 0.00021332 -0.00000003 VJTU 2 Mu2.0022 In2.002 0.27286827 -0.00027732 0.00035160 -0.00000010 VJTU 2 Mu2.0023 In2.002 0.27501636 0.00023541 -0.00023969 -0.00000006 VJTU 2 Mu2.0024 In2.002 0.27849308 -0.00035197 0.00041683 -0.00000015 VJTU 2 Mu2.0025 In2.002 0.28012199 0.00000398 0.00006438 0.00000000 VJTU 2 Mu2.0026 In2.002 0.28210776 -0.00037850 0.00037767 -0.00000014 VJTU 2 Mu2.0027 In2.002 0.28306858 0.00027308 -0.00028157 -0.00000008 VJTU 2 Mu2.0028 In2.002 0.28730591 -0.00016010 0.00027691 -0.00000004 VJTU 2 Mu2.0029 In2.002 0.28888018 0.00007455 -0.00017204 -0.00000001 VJTU 2 Mu2.0030 In2.002 0.29227559 -0.00043685 0.00055476 -0.00000024 VJTU 2 Mu2.0031 In2.002 0.29550008 -0.00059331 0.00070781 -0.00000042 VJTU 2 Mu2.0032 In2.002 0.29635202 0.00141209 -0.00171306 -0.00000242 VJTU 2 Mu2.0033 In2.002 0.29799082 -0.00047282 0.00063427 -0.00000030 VJTU 2 Mu2.0034 In2.002 0.29846982 0.00050819 -0.00063655 -0.00000032 VJTU 2 Mu2.0035 In2.002 0.29931035 0.00070872 -0.00090598 -0.00000064 VJTU 2 Mu2.0001 In2.003 -0.55261438 0.00065982 0.00081436 0.00000054 VJTU 2 Mu2.0002 In2.003 -0.50872057 -0.00011668 -0.00007306 0.00000001 VJTU 2 Mu2.0003 In2.003 -0.48521662 0.00079850 0.00102118 0.00000082 VJTU 2 Mu2.0004 In2.003 -0.48320832 -0.00055773 -0.00070459 0.00000039 VJTU 2 Mu2.0005 In2.003 -0.48042384 -0.00045450 -0.00067045 0.00000030 VJTU 2 Mu2.0006 In2.003 -0.47227417 0.00035846 0.00038651 0.00000014 VJTU 2 Mu2.0007 In2.003 -0.44926283 0.00003958 0.00024663 0.00000001 VJTU 2 Mu2.0008 In2.003 -0.43662142 -0.00004631 -0.00009769 0.00000000 VJTU 2 Mu2.0009 In2.003 -0.42396036 0.00016056 0.00023798 0.00000004 VJTU 2 Mu2.0010 In2.003 -0.41652923 0.00023839 0.00037337 0.00000009 VJTU 2 Mu2.0011 In2.003 -0.41525233 0.00064915 0.00066540 0.00000043 VJTU 2 Mu2.0012 In2.003 -0.41197705 -0.00062007 -0.00074426 0.00000046 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0.00549122 0.00002756 VJTU 2 Mu2.0113 In2.003 -0.22700872 0.00561393 0.00584078 0.00003279 VJTU 2 Mu2.0114 In2.003 -0.22317827 -0.00120788 -0.00124225 0.00000150 VJTU 2 Mu2.0115 In2.003 -0.22301151 0.00031354 0.00046303 0.00000015 VJTU 2 Mu2.0116 In2.003 -0.21918448 -0.00198642 -0.00207684 0.00000413 VJTU 2 Mu2.0117 In2.003 -0.21841917 0.00036679 0.00032218 0.00000012 VJTU 2 Mu2.0118 In2.003 -0.21655417 -0.00226882 -0.00239469 0.00000543 VJTU 2 Mu2.0119 In2.003 -0.21371685 -0.00496344 -0.00508598 0.00002524 VJTU 2 Mu2.0120 In2.003 -0.21361724 0.00453262 0.00465549 0.00002110 VJTU 2 Mu2.0121 In2.003 -0.21140569 0.00038186 0.00039592 0.00000015 VJTU 2 Mu2.0122 In2.003 -0.20991075 0.00794562 0.00805808 0.00006403 VJTU 2 Mu2.0123 In2.003 -0.20774807 0.00250710 0.00260547 0.00000653 VJTU 2 Mu2.0124 In2.003 -0.20651070 -0.00093254 -0.00090014 0.00000084 VJTU 2 Mu2.0125 In2.003 -0.20535462 -0.00129286 -0.00132270 0.00000171 VJTU 2 Mu2.0126 In2.003 -0.20316519 0.00218476 0.00224708 0.00000491 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0.00000024 VJTU 2 Mu2.0184 In2.003 -0.08862147 0.00217993 0.00070989 0.00000155 VJTU 2 Mu2.0185 In2.003 -0.08753497 -0.00249527 -0.00087789 0.00000219 VJTU 2 Mu2.0186 In2.003 -0.08592193 -0.00052605 0.00004598 -0.00000002 VJTU 2 Mu2.0187 In2.003 -0.08413231 0.00019083 -0.00034006 -0.00000006 VJTU 2 Mu2.0188 In2.003 -0.08171131 -0.00492575 -0.00293425 0.00001445 VJTU 2 Mu2.0189 In2.003 -0.08026835 0.00134848 0.00066748 0.00000090 VJTU 2 Mu2.0190 In2.003 -0.07934331 -0.00274825 -0.00123989 0.00000341 VJTU 2 Mu2.0191 In2.003 -0.07808758 -0.00033359 -0.00001222 0.00000000 VJTU 2 Mu2.0192 In2.003 -0.07767238 -0.00243622 -0.00082061 0.00000200 VJTU 2 Mu2.0193 In2.003 -0.07604401 -0.00011907 -0.00008500 0.00000001 VJTU 2 Mu2.0194 In2.003 -0.07440396 -0.00219839 -0.00084718 0.00000186 VJTU 2 Mu2.0195 In2.003 -0.07408732 -0.00007627 -0.00004557 0.00000000 VJTU 2 Mu2.0196 In2.003 -0.07221839 0.00105789 0.00042578 0.00000045 VJTU 2 Mu2.0197 In2.003 -0.07107966 -0.00256397 -0.00104187 0.00000267 VJTU 2 Mu2.0198 In2.003 -0.06902442 0.00020469 0.00000903 0.00000000 VJTU 2 Mu2.0199 In2.003 -0.06802142 -0.00014511 -0.00003559 0.00000001 VJTU 2 Mu2.0200 In2.003 -0.06636410 0.00049017 0.00027576 0.00000014 VJTU 2 Mu2.0201 In2.003 -0.06599392 0.00129647 0.00061330 0.00000080 VJTU 2 Mu2.0202 In2.003 -0.06540903 0.00081913 0.00031755 0.00000026 VJTU 2 Mu2.0203 In2.003 -0.06433040 -0.00014461 -0.00018963 0.00000003 VJTU 2 Mu2.0204 In2.003 -0.06305702 -0.00025356 -0.00023401 0.00000006 VJTU 2 Mu2.0205 In2.003 -0.06225023 -0.00058488 -0.00032666 0.00000019 VJTU 2 Mu2.0206 In2.003 -0.06130250 -0.00003049 0.00001817 0.00000000 VJTU 2 Mu2.0207 In2.003 -0.06056949 0.00060929 0.00030301 0.00000018 VJTU 2 Mu2.0208 In2.003 -0.05955452 -0.00028178 -0.00014093 0.00000004 VJTU 2 Mu2.0209 In2.003 -0.05743531 0.00012986 0.00004705 0.00000001 VJTU 2 Mu2.0210 In2.003 -0.05659912 -0.00056465 -0.00008670 0.00000005 VJTU 2 Mu2.0211 In2.003 -0.05592830 0.00063980 0.00023146 0.00000015 VJTU 2 Mu2.0212 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0.00000132 0.00000638 0.00000000 VJTIM 1 Mu1.0004 In1.008 In1.006 -0.19476821 -0.00007632 -0.00006858 0.00000001 VJTIM 1 Mu1.0005 In1.008 In1.006 -0.17746328 0.00007982 0.00007899 0.00000001 VJTIM 1 Mu1.0006 In1.008 In1.006 -0.16947349 0.00016320 0.00012991 0.00000002 VJTIM 1 Mu1.0007 In1.008 In1.006 -0.16313291 0.00010600 0.00007394 0.00000001 VJTIM 1 Mu1.0008 In1.008 In1.006 -0.15236099 0.00001644 0.00000634 0.00000000 VJTIM 1 Mu1.0001 In1.008 In1.007 -0.29989752 0.00010343 0.00007390 0.00000001 VJTIM 1 Mu1.0002 In1.008 In1.007 -0.28592529 0.00011911 0.00018544 0.00000002 VJTIM 1 Mu1.0003 In1.008 In1.007 -0.26780881 0.00026306 0.00023241 0.00000006 VJTIM 1 Mu1.0004 In1.008 In1.007 -0.25179945 -0.00001177 -0.00003537 0.00000000 VJTIM 1 Mu1.0005 In1.008 In1.007 -0.23449452 -0.00025407 -0.00037053 0.00000009 VJTIM 1 Mu1.0006 In1.008 In1.007 -0.22650473 -0.00017147 -0.00018436 0.00000003 VJTIM 1 Mu1.0007 In1.008 In1.007 -0.22016416 0.00014046 0.00016042 0.00000002 VJTIM 1 Mu1.0008 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In1.008 -0.32545111 0.00025883 0.00027900 0.00000007 VJTIM 1 Mu1.0001 In1.010 In1.004 0.26614297 0.00023825 -0.00023058 -0.00000005 VJTIM 1 Mu1.0002 In1.010 In1.004 0.28011520 -0.00038248 0.00036394 -0.00000014 VJTIM 1 Mu1.0003 In1.010 In1.004 0.29823168 0.00008236 -0.00017311 -0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.005 0.24945582 -0.00024908 0.00023927 -0.00000006 VJTIM 1 Mu1.0002 In1.010 In1.005 0.26342805 0.00050969 -0.00051720 -0.00000026 VJTIM 1 Mu1.0003 In1.010 In1.005 0.28154453 0.00000054 -0.00001645 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.005 0.29755389 -0.00011025 0.00009958 -0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.31732938 0.00050409 0.00053842 0.00000027 VJTIM 1 Mu1.0002 In1.010 In1.006 -0.30335715 -0.00102613 -0.00106009 0.00000109 VJTIM 1 Mu1.0003 In1.010 In1.006 -0.28524066 -0.00078508 -0.00037408 0.00000029 VJTIM 1 Mu1.0004 In1.010 In1.006 -0.26923130 -0.00119728 -0.00096051 0.00000115 VJTIM 1 Mu1.0005 In1.010 In1.006 -0.25192637 0.00030364 0.00043956 0.00000013 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0.00045151 0.00044923 0.00000020 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.43145857 -0.00015728 -0.00018888 0.00000003 VJTIM 1 Mu1.0004 In1.010 In1.008 -0.41544921 0.00020931 0.00015167 0.00000003 VJTIM 1 Mu1.0005 In1.010 In1.008 -0.39814428 -0.00018396 -0.00020320 0.00000004 VJTIM 1 Mu1.0006 In1.010 In1.008 -0.39015450 0.00034921 0.00039690 0.00000014 VJTIM 1 Mu1.0007 In1.010 In1.008 -0.38381392 0.00056905 0.00059911 0.00000034 VJTIM 1 Mu1.0008 In1.010 In1.008 -0.37304200 0.00045601 0.00047035 0.00000021 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.49041950 -0.00011831 -0.00014546 0.00000002 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.47644727 -0.00005697 -0.00003677 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.45833078 0.00041462 0.00024896 0.00000010 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.44232142 0.00042222 0.00034421 0.00000015 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.42501649 0.00059643 0.00046467 0.00000028 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.41702671 -0.00296392 -0.00247542 0.00000734 VJTIM 1 Mu1.0007 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0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.45237732 0.00006915 0.00004788 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.44603674 0.00009741 0.00011136 0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.43526482 0.00007680 0.00009861 0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.57315241 0.00026284 0.00028350 0.00000007 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.55918018 -0.00033732 -0.00035243 0.00000012 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.54106369 -0.00023327 -0.00020106 0.00000005 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.52505434 -0.00000317 0.00000837 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.50774941 -0.00001989 -0.00000367 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.49975962 -0.00031354 -0.00037328 0.00000012 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.49341904 -0.00052328 -0.00057389 0.00000030 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.48264712 -0.00036817 -0.00038662 0.00000014 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.37523527 0.00005287 0.00006016 0.00000000 VJTIM 1 Mu1.0002 In3.005 In3.004 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Mu1.0007 In3.006 In3.004 -0.30678406 -0.00035384 -0.00034560 0.00000012 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.29601214 -0.00049414 -0.00047525 0.00000023 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.47504928 -0.00012764 -0.00011114 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.46107705 -0.00014033 -0.00011892 0.00000002 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.44296056 0.00023940 0.00020397 0.00000005 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.42695121 -0.00013288 -0.00023875 0.00000003 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.40964628 0.00027644 0.00010860 0.00000003 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.40165649 -0.00102088 -0.00035809 0.00000037 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.39531591 -0.00085283 -0.00033537 0.00000029 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.38454399 -0.00077928 -0.00030723 0.00000024 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41111437 -0.00000555 -0.00005189 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.39714214 0.00000624 -0.00001312 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.37902566 0.00007941 0.00010050 0.00000001 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.36301630 -0.00007455 -0.00009504 0.00000001 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.34571137 0.00010682 0.00013044 0.00000001 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.33772158 0.00002534 0.00003412 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.33138101 -0.00002144 -0.00004041 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.32060909 -0.00003496 -0.00004293 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.49964623 -0.00018560 -0.00013833 0.00000003 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.48567400 -0.00012851 -0.00007707 0.00000001 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.46755751 0.00195001 0.00217672 0.00000424 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.45154816 -0.00151488 -0.00205602 0.00000311 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.43424323 0.00234485 0.00254364 0.00000596 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.42625344 0.00058318 0.00090953 0.00000053 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.41991286 0.00000005 -0.00017044 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.40914094 -0.00015687 -0.00042617 0.00000007 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51092837 -0.00013490 -0.00012438 0.00000002 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.49695615 0.00011491 0.00015333 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.47883966 -0.00178568 -0.00258795 0.00000462 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.46283030 0.00253387 0.00299320 0.00000758 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.44552537 -0.00389283 -0.00458658 0.00001785 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.43753559 -0.00203676 -0.00218213 0.00000444 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.43119501 0.00076905 0.00079541 0.00000061 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.42042309 0.00132037 0.00132425 0.00000175 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.48180191 0.00006399 0.00009853 0.00000001 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.46782968 -0.00177537 -0.00183101 0.00000325 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.44971319 -0.00002626 -0.00000947 0.00000000 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.43370384 -0.00015577 -0.00017125 0.00000003 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.41639891 -0.00016852 -0.00021082 0.00000004 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.40840912 -0.00008855 -0.00012178 0.00000001 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.40206854 0.00000379 0.00000574 0.00000000 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.39129662 -0.00003373 -0.00003811 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.008 0.29928711 -0.00010200 0.00011117 -0.00000001 VJTIM 2 Mu2.0001 In2.002 In1.009 0.27241490 0.00014584 -0.00013750 -0.00000002 VJTIM 2 Mu2.0002 In2.002 In1.009 0.28816851 -0.00034240 0.00037618 -0.00000013 VJTIM 2 Mu2.0003 In2.002 In1.009 0.29599087 0.00011323 -0.00009323 -0.00000001 VJTIM 2 Mu2.0001 In2.002 In1.010 0.22482401 0.00000803 -0.00000916 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.010 0.24057762 -0.00004738 0.00005365 0.00000000 VJTIM 2 Mu2.0003 In2.002 In1.010 0.24839998 0.00012179 -0.00011833 -0.00000001 VJTIM 2 Mu2.0004 In2.002 In1.010 0.25801883 -0.00003916 0.00003460 0.00000000 VJTIM 2 Mu2.0005 In2.002 In1.010 0.26480508 -0.00029323 0.00035896 -0.00000011 VJTIM 2 Mu2.0006 In2.002 In1.010 0.27233721 0.00051867 -0.00053562 -0.00000028 VJTIM 2 Mu2.0007 In2.002 In1.010 0.28458803 -0.00017523 0.00016974 -0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.18095533 -0.00078660 -0.00059649 0.00000047 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.16520173 -0.00166955 -0.00136318 0.00000228 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.15737936 -0.00063971 -0.00055480 0.00000035 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.14776051 -0.00069539 -0.00051005 0.00000035 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.14097426 -0.00007136 -0.00004801 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.13344214 -0.00014399 -0.00013373 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.12119132 -0.00128279 -0.00079958 0.00000103 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.10074841 0.00206940 0.00116506 0.00000241 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.09664193 0.00149889 0.00084351 0.00000126 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.08299865 -0.00135115 -0.00064395 0.00000087 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.07932447 0.00028819 0.00012677 0.00000004 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.07246875 -0.00057392 -0.00023902 0.00000014 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.23798657 0.00007102 0.00006891 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.22223297 0.00170560 0.00179670 0.00000306 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.21441061 0.00049042 0.00056928 0.00000028 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.20479175 -0.00157344 -0.00169619 0.00000267 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.19800550 -0.00137452 -0.00129316 0.00000178 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.19047338 0.00313050 0.00275684 0.00000863 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.17822256 0.00019440 0.00018702 0.00000004 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.15777965 -0.00230126 -0.00189054 0.00000435 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.15367317 -0.00154015 -0.00138321 0.00000213 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.14002989 -0.00174243 -0.00144914 0.00000253 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.13635571 0.00137732 0.00097997 0.00000135 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.12950000 -0.00587692 -0.00408573 0.00002401 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.32717324 0.00017517 0.00013506 0.00000002 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.31141964 0.00039173 0.00041974 0.00000016 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.30359727 0.00005007 0.00013679 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.29397842 0.00019457 0.00020642 0.00000004 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.28719217 0.00003930 0.00004074 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.27966005 -0.00009993 -0.00004913 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.26740923 -0.00010475 -0.00011505 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.24696632 -0.00011882 -0.00016223 0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.24285984 -0.00010816 -0.00017563 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.22921656 0.00026770 0.00030592 0.00000008 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.22554238 -0.00004373 -0.00006320 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.21868666 0.00023253 0.00027360 0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.35404545 0.00061962 0.00056676 0.00000035 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.33829185 0.00168863 0.00199884 0.00000338 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.33046948 0.00104009 0.00098687 0.00000103 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.32085063 -0.00181823 -0.00199800 0.00000363 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.31406438 -0.00031519 -0.00041344 0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.30653226 0.00038238 0.00061578 0.00000024 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.29428144 0.00124510 0.00129954 0.00000162 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.27383853 -0.00093090 -0.00116707 0.00000109 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.26973205 -0.00497904 -0.00526275 0.00002620 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.25608877 -0.00403977 -0.00415889 0.00001680 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.25241459 0.00145215 0.00163311 0.00000237 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.24555887 -0.00189486 -0.00227747 0.00000432 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.40163634 0.00065332 0.00062268 0.00000041 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.38588273 0.00020098 0.00016646 0.00000003 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.37806037 0.00028662 0.00001094 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.36844152 -0.00044918 -0.00009041 0.00000004 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.36165527 0.00100115 0.00112330 0.00000112 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.35412315 -0.00312823 -0.00289401 0.00000905 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.34187232 0.00041601 0.00042595 0.00000018 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.32142942 0.00114426 0.00101851 0.00000117 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.31732294 -0.00218519 -0.00173643 0.00000379 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.30367966 -0.00233116 -0.00184907 0.00000431 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.30000548 -0.00080603 -0.00054549 0.00000044 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.29314976 0.00523615 0.00504693 0.00002643 VJTIM 2 Mu2.0001 In2.004 In1.004 0.29118908 0.00016382 -0.00015954 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.005 0.27450193 0.00021436 -0.00023318 -0.00000005 VJTIM 2 Mu2.0002 In2.004 In1.005 0.29025554 0.00029321 -0.00036084 -0.00000011 VJTIM 2 Mu2.0003 In2.004 In1.005 0.29807790 0.00062727 -0.00064214 -0.00000040 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.29228326 0.00109380 0.00111817 0.00000122 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.27652966 0.00117783 0.00121444 0.00000143 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.26870729 0.00080792 0.00090235 0.00000073 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.25908844 0.00033993 0.00033192 0.00000011 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.25230219 -0.00001383 -0.00001096 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.24477007 0.00066762 0.00070647 0.00000047 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.23251924 -0.00123965 -0.00116143 0.00000144 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.21207634 0.00195740 0.00182729 0.00000358 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.20796986 0.00054360 0.00048589 0.00000026 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.19432658 -0.00156878 -0.00140450 0.00000220 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.19065240 0.00009913 0.00005081 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.18379668 0.00023043 0.00024294 0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.34931450 -0.00093037 -0.00102331 0.00000095 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.33356090 -0.00154244 -0.00173089 0.00000267 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.32573853 -0.00101558 -0.00126187 0.00000128 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.31611968 0.00086782 0.00110402 0.00000096 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.30933343 0.00090808 0.00101291 0.00000092 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.30180131 -0.00346299 -0.00381244 0.00001320 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.28955049 0.00042541 0.00052489 0.00000022 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.26910758 -0.00147496 -0.00158647 0.00000234 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.26500110 -0.00242454 -0.00281367 0.00000682 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.25135782 -0.00216204 -0.00251643 0.00000544 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.24768364 0.00132156 0.00142491 0.00000188 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.24082793 -0.00510316 -0.00506160 0.00002583 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.43850117 -0.00020645 -0.00021671 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.42274757 -0.00030446 -0.00031709 0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.41492520 -0.00030900 -0.00036018 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.40530635 -0.00015631 -0.00014564 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.39852010 -0.00003072 -0.00002528 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.39098798 -0.00014491 -0.00018972 0.00000003 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.37873715 0.00020645 0.00017220 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.35829425 -0.00027274 -0.00030141 0.00000008 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.35418777 0.00021848 0.00023993 0.00000005 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.34054449 0.00040350 0.00046828 0.00000019 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.33687031 -0.00003854 -0.00003186 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.33001459 0.00001577 0.00000767 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.46537338 -0.00015584 -0.00016382 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.44961978 -0.00087027 -0.00099516 0.00000087 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.44179741 -0.00076049 -0.00079417 0.00000060 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43217856 0.00120598 0.00129263 0.00000156 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.42539231 0.00050639 0.00059678 0.00000030 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.41786019 -0.00112134 -0.00140009 0.00000157 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.40560936 0.00087472 0.00092158 0.00000081 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38516646 -0.00104669 -0.00132279 0.00000138 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.38105998 -0.00367603 -0.00397702 0.00001462 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.36741670 -0.00298644 -0.00319265 0.00000953 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.36374252 0.00162207 0.00184807 0.00000300 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.35688680 -0.00270301 -0.00346662 0.00000937 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.51296427 -0.00019692 -0.00014816 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.49721066 0.00014691 0.00017994 0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.48938830 -0.00042848 -0.00021312 0.00000009 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.47976945 0.00042654 0.00017866 0.00000008 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.47298320 -0.00018005 -0.00021673 0.00000004 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.46545107 0.00039466 0.00012309 0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.45320025 0.00008823 0.00003853 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.43275734 0.00072348 0.00055264 0.00000040 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.42865086 -0.00083001 -0.00020468 0.00000017 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.41500758 -0.00107746 -0.00042414 0.00000046 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.41133341 -0.00042300 -0.00040169 0.00000017 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.40447769 0.00391177 0.00349966 0.00001369 VJTIM 2 Mu2.0001 In2.005 In1.004 0.24380679 -0.00029410 0.00021321 -0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.004 0.25956039 -0.00045791 0.00046073 -0.00000021 VJTIM 2 Mu2.0003 In2.005 In1.004 0.26738275 -0.00070325 0.00069521 -0.00000049 VJTIM 2 Mu2.0004 In2.005 In1.004 0.27700160 0.00000981 0.00000008 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.004 0.28378785 0.00010087 -0.00010018 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.004 0.29131998 -0.00071363 0.00075004 -0.00000054 VJTIM 2 Mu2.0001 In2.005 In1.005 0.22711964 -0.00035830 0.00032342 -0.00000012 VJTIM 2 Mu2.0002 In2.005 In1.005 0.24287324 -0.00066246 0.00072853 -0.00000048 VJTIM 2 Mu2.0003 In2.005 In1.005 0.25069560 -0.00077179 0.00065551 -0.00000051 VJTIM 2 Mu2.0004 In2.005 In1.005 0.26031445 0.00077913 -0.00076988 -0.00000060 VJTIM 2 Mu2.0005 In2.005 In1.005 0.26710070 0.00058715 -0.00059411 -0.00000035 VJTIM 2 Mu2.0006 In2.005 In1.005 0.27463283 -0.00159856 0.00174676 -0.00000279 VJTIM 2 Mu2.0007 In2.005 In1.005 0.28688365 0.00006947 -0.00005773 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.33966556 -0.00188450 -0.00191118 0.00000360 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.32391195 -0.00222818 -0.00238311 0.00000531 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.31608959 -0.00141033 -0.00155987 0.00000220 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.30647074 -0.00090072 -0.00092818 0.00000084 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.29968449 -0.00006358 -0.00008114 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.29215237 -0.00101763 -0.00105696 0.00000108 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.27990154 -0.00104803 -0.00102401 0.00000107 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.25945864 0.00054248 0.00051453 0.00000028 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.25535216 0.00089944 0.00094344 0.00000085 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.24170888 0.00003502 0.00007045 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.23803470 0.00027983 0.00027156 0.00000008 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.23117898 -0.00077210 -0.00075208 0.00000058 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.39669680 0.00141583 0.00147261 0.00000208 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.38094320 0.00287785 0.00337570 0.00000971 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.37312083 0.00155852 0.00194202 0.00000303 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.36350198 -0.00188448 -0.00257021 0.00000484 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.35671573 -0.00201343 -0.00221862 0.00000447 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.34918361 0.00641785 0.00690478 0.00004431 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.33693279 0.00026662 0.00032843 0.00000009 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.31648988 -0.00053519 -0.00063928 0.00000034 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.31238340 -0.00043268 -0.00059356 0.00000026 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.29874012 0.00022884 0.00008615 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.29506594 0.00101501 0.00109299 0.00000111 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.28821022 -0.00259153 -0.00269105 0.00000697 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.48588347 0.00025188 0.00025680 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.47012987 0.00003179 0.00008061 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.46230750 0.00034164 0.00039472 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.45268865 0.00002494 0.00008850 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.44590240 0.00001418 0.00004271 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.43837028 0.00030365 0.00026346 0.00000008 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.42611945 0.00032113 0.00029239 0.00000009 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.40567655 -0.00003611 -0.00001571 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.40157007 -0.00023227 -0.00026859 0.00000006 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.38792679 -0.00014222 -0.00016212 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.38425261 -0.00015533 -0.00017024 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.37739689 0.00040841 0.00045114 0.00000018 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.51275568 0.00034413 0.00032934 0.00000011 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.49700208 0.00213080 0.00250235 0.00000533 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.48917971 0.00190151 0.00181900 0.00000346 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.47956086 -0.00284496 -0.00298605 0.00000850 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.47277461 -0.00088186 -0.00115507 0.00000102 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.46524249 0.00251820 0.00317811 0.00000800 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.45299166 0.00048876 0.00051025 0.00000025 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.43254876 -0.00028991 -0.00044506 0.00000013 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.42844228 -0.00143099 -0.00146990 0.00000210 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.41479900 -0.00066482 -0.00065624 0.00000044 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.41112482 0.00077666 0.00088591 0.00000069 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.40426910 -0.00152390 -0.00187178 0.00000285 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.56034657 0.00020293 0.00016303 0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.54459296 -0.00034894 -0.00042932 0.00000015 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.53677060 0.00060017 0.00009750 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.52715175 -0.00025678 0.00043219 -0.00000011 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.52036550 0.00091937 0.00085934 0.00000079 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.51283337 -0.00107520 -0.00045462 0.00000049 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.50058255 -0.00019442 -0.00023412 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.48013964 0.00007304 -0.00004478 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.47603316 0.00037250 0.00074445 0.00000028 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.46238988 0.00000581 0.00039505 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.45871571 -0.00024467 -0.00012058 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.45185999 0.00121254 0.00085694 0.00000104 VJTIM 2 Mu2.0001 In2.006 In1.004 0.21110286 -0.00029058 0.00025935 -0.00000008 VJTIM 2 Mu2.0002 In2.006 In1.004 0.22685646 0.00006621 -0.00005778 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.23467883 -0.00051339 0.00046359 -0.00000024 VJTIM 2 Mu2.0004 In2.006 In1.004 0.24429768 -0.00000399 0.00001714 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.004 0.25108393 0.00015159 -0.00014591 -0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.004 0.25861605 -0.00101298 0.00102949 -0.00000104 VJTIM 2 Mu2.0007 In2.006 In1.004 0.27086688 0.00022279 -0.00022857 -0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.004 0.29130978 0.00027916 -0.00029432 -0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.004 0.29541626 -0.00073122 0.00078083 -0.00000057 VJTIM 2 Mu2.0001 In2.006 In1.005 0.19441571 -0.00020355 0.00016710 -0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.005 0.21016931 -0.00002233 0.00000583 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.21799168 -0.00034789 0.00032045 -0.00000011 VJTIM 2 Mu2.0004 In2.006 In1.005 0.22761053 0.00002626 -0.00003030 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.005 0.23439678 -0.00004923 0.00004779 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.005 0.24192890 -0.00018515 0.00017036 -0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.005 0.25417973 -0.00015313 0.00015237 -0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.005 0.27462263 -0.00026200 0.00026850 -0.00000007 VJTIM 2 Mu2.0009 In2.006 In1.005 0.27872911 0.00060338 -0.00062997 -0.00000038 VJTIM 2 Mu2.0010 In2.006 In1.005 0.29237239 0.00052396 -0.00055274 -0.00000029 VJTIM 2 Mu2.0011 In2.006 In1.005 0.29604657 0.00021158 -0.00022760 -0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.37236948 -0.00039376 -0.00044450 0.00000018 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.35661588 0.00008147 0.00010683 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.34879352 -0.00062642 -0.00066861 0.00000042 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.33917466 -0.00011490 -0.00016197 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.33238841 0.00030156 0.00032280 0.00000010 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.32485629 -0.00249101 -0.00270698 0.00000674 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.31260547 0.00044533 0.00050396 0.00000022 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.29216256 0.00053813 0.00062031 0.00000033 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.28805608 -0.00150261 -0.00166935 0.00000251 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.27441280 -0.00114985 -0.00124972 0.00000144 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.27073862 -0.00036474 -0.00040057 0.00000015 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.26388291 0.00095587 0.00105031 0.00000100 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.42940073 0.00156699 0.00159661 0.00000250 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.41364712 0.00049523 0.00044558 0.00000022 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.40582476 0.00090356 0.00097583 0.00000088 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.39620591 0.00000244 0.00003895 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.38941966 0.00009835 0.00012344 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.38188753 0.00049610 0.00056193 0.00000028 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.36963671 0.00016721 0.00020138 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.34919380 0.00053414 0.00060047 0.00000032 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.34508732 -0.00113297 -0.00128400 0.00000145 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.33144404 -0.00108852 -0.00121905 0.00000133 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.32776987 -0.00039459 -0.00045226 0.00000018 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.32091415 0.00116148 0.00129693 0.00000151 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.51858739 0.00020474 0.00019660 0.00000004 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.50283379 -0.00004852 -0.00004727 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.49501143 0.00045542 0.00041172 0.00000019 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.48539257 -0.00008603 -0.00004273 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.47860632 -0.00016024 -0.00015153 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.47107420 0.00060276 0.00072157 0.00000043 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.45882338 -0.00019970 -0.00022315 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.43838047 -0.00022948 -0.00026500 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.43427399 0.00065274 0.00074258 0.00000048 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.42063071 0.00047561 0.00053795 0.00000026 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.41695653 0.00012880 0.00014985 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.41010082 -0.00033731 -0.00037821 0.00000013 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.54545960 -0.00005808 -0.00001399 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.52970600 -0.00016926 -0.00018777 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.52188364 -0.00011362 -0.00008995 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.51226478 0.00021445 0.00020748 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.50547853 0.00006413 0.00008625 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.49794641 -0.00012603 -0.00020150 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.48569559 0.00005122 0.00003367 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.46525268 -0.00003855 -0.00004075 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.46114620 -0.00000151 0.00001113 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.44750292 -0.00001574 -0.00000526 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.44382874 -0.00002434 -0.00002702 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.43697303 0.00008037 0.00007170 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.59305049 0.00045459 0.00040201 0.00000018 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.57729689 0.00019014 0.00016565 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.56947452 0.00027016 0.00033652 0.00000009 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.55985567 -0.00002583 -0.00010570 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.55306942 -0.00008991 -0.00008702 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.54553730 0.00043972 0.00038966 0.00000017 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.53328648 0.00006350 0.00008099 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.51284357 0.00017251 0.00018797 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.50873709 -0.00036911 -0.00041158 0.00000015 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.49509381 -0.00032908 -0.00036856 0.00000012 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.49141963 -0.00010566 -0.00013148 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.48456391 0.00032983 0.00037292 0.00000012 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.39940251 -0.00018777 -0.00025553 0.00000005 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.38364890 -0.00002306 -0.00004237 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.37582654 0.00001887 0.00003673 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.36620769 -0.00012470 -0.00015029 0.00000002 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.35942144 -0.00004264 -0.00005441 0.00000000 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.35188931 0.00007216 0.00009940 0.00000001 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.33963849 0.00056141 0.00072475 0.00000041 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.31919558 -0.00045616 -0.00057109 0.00000026 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.31508910 -0.00012121 -0.00013781 0.00000002 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.30144582 0.00028422 0.00034051 0.00000010 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.29777165 -0.00007105 -0.00008898 0.00000001 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.29091593 0.00020218 0.00023995 0.00000005 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.48793436 0.00012770 0.00013757 0.00000002 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.47218076 0.00027759 0.00022793 0.00000006 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.46435839 0.00041838 0.00041249 0.00000017 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.45473954 -0.00053318 -0.00043951 0.00000023 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.44795329 -0.00033434 -0.00033230 0.00000011 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.44042117 0.00067118 0.00074294 0.00000050 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.42817035 -0.00043655 -0.00053387 0.00000023 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.40772744 -0.00025953 -0.00040356 0.00000010 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.40362096 0.00150315 0.00169083 0.00000254 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.38997768 0.00065894 0.00054415 0.00000036 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.38630350 -0.00066637 -0.00080401 0.00000054 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.37944778 0.00106538 0.00149018 0.00000159 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.49921651 -0.00044585 -0.00045126 0.00000020 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.48346291 -0.00041047 -0.00048571 0.00000020 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.47564054 -0.00084006 -0.00100678 0.00000085 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.46602169 0.00090866 0.00106035 0.00000096 VJTIM 2 Mu2.0005 In4.002 In3.006 -0.45923544 0.00042183 0.00052859 0.00000022 VJTIM 2 Mu2.0006 In4.002 In3.006 -0.45170332 -0.00110101 -0.00115205 0.00000127 VJTIM 2 Mu2.0007 In4.002 In3.006 -0.43945250 0.00045157 0.00063078 0.00000028 VJTIM 2 Mu2.0008 In4.002 In3.006 -0.41900959 -0.00057413 -0.00048070 0.00000028 VJTIM 2 Mu2.0009 In4.002 In3.006 -0.41490311 -0.00205406 -0.00268199 0.00000551 VJTIM 2 Mu2.0010 In4.002 In3.006 -0.40125983 -0.00115150 -0.00145368 0.00000167 VJTIM 2 Mu2.0011 In4.002 In3.006 -0.39758565 0.00089458 0.00102126 0.00000091 VJTIM 2 Mu2.0012 In4.002 In3.006 -0.39072993 -0.00232523 -0.00257311 0.00000598 VJTIM 2 Mu2.0001 In4.002 In3.007 -0.52381346 -0.00076996 -0.00080742 0.00000062 VJTIM 2 Mu2.0002 In4.002 In3.007 -0.50805986 -0.00067553 -0.00076512 0.00000052 VJTIM 2 Mu2.0003 In4.002 In3.007 -0.50023749 -0.00022826 -0.00022474 0.00000005 VJTIM 2 Mu2.0004 In4.002 In3.007 -0.49061864 -0.00062346 -0.00058968 0.00000037 VJTIM 2 Mu2.0005 In4.002 In3.007 -0.48383239 -0.00015218 -0.00013007 0.00000002 VJTIM 2 Mu2.0006 In4.002 In3.007 -0.47630027 0.00020009 0.00016468 0.00000003 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.46404945 0.00132438 0.00170827 0.00000226 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.44360654 -0.00112949 -0.00130798 0.00000148 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.43950006 -0.00046907 -0.00045681 0.00000021 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.42585678 0.00070822 0.00076933 0.00000054 VJTIM 2 Mu2.0011 In4.002 In3.007 -0.42218260 -0.00008229 -0.00009638 0.00000001 VJTIM 2 Mu2.0012 In4.002 In3.007 -0.41532688 0.00032620 0.00036344 0.00000012 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.41133708 -0.00001313 -0.00001739 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.39558348 0.00012573 0.00013756 0.00000002 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.38776112 0.00018446 0.00019577 0.00000004 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.37814227 0.00013446 0.00011238 0.00000002 VJTIM 2 Mu2.0005 In4.003 In3.004 -0.37135601 0.00004816 0.00005065 0.00000000 VJTIM 2 Mu2.0006 In4.003 In3.004 -0.36382389 0.00003029 0.00004051 0.00000000 VJTIM 2 Mu2.0007 In4.003 In3.004 -0.35157307 0.00146092 0.00183931 0.00000269 VJTIM 2 Mu2.0008 In4.003 In3.004 -0.33113016 -0.00130303 -0.00153163 0.00000200 VJTIM 2 Mu2.0009 In4.003 In3.004 -0.32702368 -0.00048963 -0.00052228 0.00000026 VJTIM 2 Mu2.0010 In4.003 In3.004 -0.31338040 0.00095348 0.00106698 0.00000102 VJTIM 2 Mu2.0011 In4.003 In3.004 -0.30970622 -0.00032031 -0.00036704 0.00000012 VJTIM 2 Mu2.0012 In4.003 In3.004 -0.30285051 0.00060835 0.00071380 0.00000043 VJTIM 2 Mu2.0001 In4.003 In3.005 -0.49986894 0.00001076 0.00004938 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.005 -0.48411534 -0.00019683 -0.00014551 0.00000003 VJTIM 2 Mu2.0003 In4.003 In3.005 -0.47629297 0.00040921 0.00040530 0.00000017 VJTIM 2 Mu2.0004 In4.003 In3.005 -0.46667412 0.00020934 0.00014242 0.00000003 VJTIM 2 Mu2.0005 In4.003 In3.005 -0.45988787 -0.00002169 -0.00000963 0.00000000 VJTIM 2 Mu2.0006 In4.003 In3.005 -0.45235575 -0.00014421 -0.00005749 0.00000001 VJTIM 2 Mu2.0007 In4.003 In3.005 -0.44010492 -0.00107417 -0.00125517 0.00000135 VJTIM 2 Mu2.0008 In4.003 In3.005 -0.41966202 0.00049692 0.00041473 0.00000021 VJTIM 2 Mu2.0009 In4.003 In3.005 -0.41555554 0.00417561 0.00452084 0.00001888 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.40191226 0.00345875 0.00352012 0.00001218 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.39823808 -0.00174496 -0.00203469 0.00000355 VJTIM 2 Mu2.0012 In4.003 In3.005 -0.39138236 0.00339489 0.00458362 0.00001556 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.51115109 -0.00019392 -0.00017787 0.00000003 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.49539748 0.00057183 0.00047048 0.00000027 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.48757512 -0.00019101 -0.00027080 0.00000005 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.47795627 -0.00045256 -0.00029443 0.00000013 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.47117002 -0.00015966 -0.00004585 0.00000001 VJTIM 2 Mu2.0006 In4.003 In3.006 -0.46363789 0.00015989 0.00008767 0.00000001 VJTIM 2 Mu2.0007 In4.003 In3.006 -0.45138707 0.00133186 0.00180235 0.00000240 VJTIM 2 Mu2.0008 In4.003 In3.006 -0.43094416 -0.00326323 -0.00297899 0.00000972 VJTIM 2 Mu2.0009 In4.003 In3.006 -0.42683768 -0.00610968 -0.00751235 0.00004590 VJTIM 2 Mu2.0010 In4.003 In3.006 -0.41319441 -0.00520780 -0.00603157 0.00003141 VJTIM 2 Mu2.0011 In4.003 In3.006 -0.40952023 0.00300531 0.00328553 0.00000987 VJTIM 2 Mu2.0012 In4.003 In3.006 -0.40266451 -0.00833948 -0.00892117 0.00007440 VJTIM 2 Mu2.0001 In4.003 In3.007 -0.53574804 -0.00004843 -0.00003967 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.007 -0.51999443 0.00058207 0.00051539 0.00000030 VJTIM 2 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0.00016361 0.00018340 0.00000003 VJTIM 3 Mu3.0001 In3.004 In1.009 -0.46794287 -0.00002081 -0.00002203 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.009 -0.42564595 0.00001540 0.00004741 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.009 -0.36500494 -0.00015738 -0.00019417 0.00000003 VJTIM 3 Mu3.0004 In3.004 In1.009 -0.35027024 -0.00047982 -0.00053031 0.00000025 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.32945790 -0.00054076 -0.00071508 0.00000039 VJTIM 3 Mu3.0006 In3.004 In1.009 -0.31206139 -0.00176859 -0.00197139 0.00000349 VJTIM 3 Mu3.0007 In3.004 In1.009 -0.30570346 -0.00040326 -0.00055010 0.00000022 VJTIM 3 Mu3.0008 In3.004 In1.009 -0.30216303 -0.00001318 -0.00002973 0.00000000 VJTIM 3 Mu3.0009 In3.004 In1.009 -0.29784284 0.00070091 0.00079220 0.00000056 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.29221228 -0.00008517 -0.00000463 0.00000000 VJTIM 3 Mu3.0011 In3.004 In1.009 -0.28495036 0.00005125 0.00007293 0.00000000 VJTIM 3 Mu3.0012 In3.004 In1.009 -0.27878215 0.00019859 0.00023687 0.00000005 VJTIM 3 Mu3.0013 In3.004 In1.009 -0.27393133 0.00032525 0.00043348 0.00000014 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.51553376 0.00002559 0.00002758 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.010 -0.47323684 0.00007845 0.00007612 0.00000001 VJTIM 3 Mu3.0003 In3.004 In1.010 -0.41259582 -0.00027890 -0.00030624 0.00000009 VJTIM 3 Mu3.0004 In3.004 In1.010 -0.39786113 -0.00068705 -0.00071552 0.00000049 VJTIM 3 Mu3.0005 In3.004 In1.010 -0.37704878 0.00029435 0.00035231 0.00000010 VJTIM 3 Mu3.0006 In3.004 In1.010 -0.35965228 -0.00105695 -0.00097479 0.00000103 VJTIM 3 Mu3.0007 In3.004 In1.010 -0.35329434 0.00027471 0.00027552 0.00000008 VJTIM 3 Mu3.0008 In3.004 In1.010 -0.34975392 0.00017616 0.00020982 0.00000004 VJTIM 3 Mu3.0009 In3.004 In1.010 -0.34543372 -0.00025585 -0.00033363 0.00000009 VJTIM 3 Mu3.0010 In3.004 In1.010 -0.33980317 -0.00104034 -0.00106908 0.00000111 VJTIM 3 Mu3.0011 In3.004 In1.010 -0.33254124 -0.00045381 -0.00050620 0.00000023 VJTIM 3 Mu3.0012 In3.004 In1.010 -0.32637303 -0.00001353 0.00000739 0.00000000 VJTIM 3 Mu3.0013 In3.004 In1.010 -0.32152222 -0.00009631 0.00003598 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.004 0.20008774 -0.00003104 0.00003482 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.004 0.24238466 0.00011237 -0.00009386 -0.00000001 VJTIM 3 Mu3.0001 In3.005 In1.005 0.18340059 0.00001299 -0.00001516 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.005 0.22569751 0.00008295 -0.00006411 -0.00000001 VJTIM 3 Mu3.0003 In3.005 In1.005 0.28633852 0.00003508 -0.00003549 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.38338461 -0.00006203 -0.00009314 0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.34108768 -0.00003107 0.00000115 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.28044667 0.00008443 0.00006963 0.00000001 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.26571197 0.00077639 0.00082137 0.00000064 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.24489963 0.00185922 0.00193985 0.00000361 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.22750312 0.00287976 0.00273055 0.00000786 VJTIM 3 Mu3.0007 In3.005 In1.006 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VJTIM 3 Mu3.0007 In3.005 In1.007 -0.27817644 -0.00043765 -0.00023922 0.00000010 VJTIM 3 Mu3.0008 In3.005 In1.007 -0.27463601 -0.00107654 -0.00121325 0.00000131 VJTIM 3 Mu3.0009 In3.005 In1.007 -0.27031582 0.00076567 0.00107629 0.00000082 VJTIM 3 Mu3.0010 In3.005 In1.007 -0.26468526 -0.00122673 -0.00121085 0.00000149 VJTIM 3 Mu3.0011 In3.005 In1.007 -0.25742334 -0.00196977 -0.00175153 0.00000345 VJTIM 3 Mu3.0012 In3.005 In1.007 -0.25125512 0.00223935 0.00202766 0.00000454 VJTIM 3 Mu3.0013 In3.005 In1.007 -0.24640431 0.00413299 0.00395859 0.00001636 VJTIM 3 Mu3.0001 In3.005 In1.008 -0.52960252 0.00001445 0.00002332 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.008 -0.48730559 -0.00006237 -0.00005127 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.008 -0.42666458 0.00003872 0.00002455 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.008 -0.41192988 -0.00017812 -0.00028112 0.00000005 VJTIM 3 Mu3.0005 In3.005 In1.008 -0.39111754 -0.00027015 -0.00032058 0.00000009 VJTIM 3 Mu3.0006 In3.005 In1.008 -0.37372103 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In3.005 In1.009 -0.40059324 0.00034690 0.00036535 0.00000013 VJTIM 3 Mu3.0007 In3.005 In1.009 -0.39423531 -0.00023781 -0.00029063 0.00000007 VJTIM 3 Mu3.0008 In3.005 In1.009 -0.39069488 0.00003034 0.00005156 0.00000000 VJTIM 3 Mu3.0009 In3.005 In1.009 -0.38637469 0.00013573 0.00019515 0.00000003 VJTIM 3 Mu3.0010 In3.005 In1.009 -0.38074413 0.00067306 0.00084456 0.00000057 VJTIM 3 Mu3.0011 In3.005 In1.009 -0.37348221 0.00042173 0.00050695 0.00000021 VJTIM 3 Mu3.0012 In3.005 In1.009 -0.36731400 -0.00031999 -0.00039141 0.00000013 VJTIM 3 Mu3.0013 In3.005 In1.009 -0.36246319 0.00005016 -0.00004144 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.010 -0.60406561 0.00012507 0.00017409 0.00000002 VJTIM 3 Mu3.0002 In3.005 In1.010 -0.56176869 -0.00002662 -0.00005201 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.010 -0.50112768 0.00042564 0.00044469 0.00000019 VJTIM 3 Mu3.0004 In3.005 In1.010 -0.48639298 0.00111288 0.00116727 0.00000130 VJTIM 3 Mu3.0005 In3.005 In1.010 -0.46558064 -0.00085547 -0.00087256 0.00000075 VJTIM 3 Mu3.0006 In3.005 In1.010 -0.44818413 0.00151440 0.00131288 0.00000199 VJTIM 3 Mu3.0007 In3.005 In1.010 -0.44182620 0.00082485 0.00069105 0.00000057 VJTIM 3 Mu3.0008 In3.005 In1.010 -0.43828577 -0.00028912 -0.00034665 0.00000010 VJTIM 3 Mu3.0009 In3.005 In1.010 -0.43396558 0.00151283 0.00134112 0.00000203 VJTIM 3 Mu3.0010 In3.005 In1.010 -0.42833502 0.00116553 0.00085055 0.00000099 VJTIM 3 Mu3.0011 In3.005 In1.010 -0.42107310 0.00126628 0.00099846 0.00000126 VJTIM 3 Mu3.0012 In3.005 In1.010 -0.41490489 -0.00158684 -0.00129005 0.00000205 VJTIM 3 Mu3.0013 In3.005 In1.010 -0.41005408 -0.00064112 -0.00010107 0.00000006 VJTIM 3 Mu3.0001 In3.006 In1.004 0.18880559 0.00004290 -0.00004434 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.004 0.23110251 0.00001613 -0.00001258 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.004 0.29174352 0.00007704 -0.00005955 0.00000000 VJTIM 3 Mu3.0001 In3.006 In1.005 0.17211844 0.00001048 -0.00000043 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.005 0.21441536 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0.00000078 VJTIM 3 Mu3.0011 In3.006 In1.007 -0.26870548 0.00146556 0.00154747 0.00000227 VJTIM 3 Mu3.0012 In3.006 In1.007 -0.26253727 -0.00158506 -0.00153324 0.00000243 VJTIM 3 Mu3.0013 In3.006 In1.007 -0.25768646 -0.00225178 -0.00246934 0.00000556 VJTIM 3 Mu3.0001 In3.006 In1.008 -0.54088467 -0.00000104 -0.00001329 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.008 -0.49858774 0.00000060 -0.00001175 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.008 -0.43794673 -0.00009328 -0.00007417 0.00000001 VJTIM 3 Mu3.0004 In3.006 In1.008 -0.42321203 0.00008164 0.00007555 0.00000001 VJTIM 3 Mu3.0005 In3.006 In1.008 -0.40239969 0.00031869 0.00028496 0.00000009 VJTIM 3 Mu3.0006 In3.006 In1.008 -0.38500318 0.00063288 0.00068815 0.00000044 VJTIM 3 Mu3.0007 In3.006 In1.008 -0.37864525 0.00013977 0.00013866 0.00000002 VJTIM 3 Mu3.0008 In3.006 In1.008 -0.37510482 -0.00012065 -0.00013125 0.00000002 VJTIM 3 Mu3.0009 In3.006 In1.008 -0.37078463 -0.00057776 -0.00068744 0.00000040 VJTIM 3 Mu3.0010 In3.006 In1.008 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3 Mu3.0012 In3.007 In1.008 -0.37632089 0.00011107 0.00013770 0.00000002 VJTIM 3 Mu3.0013 In3.007 In1.008 -0.37147008 0.00027300 0.00034611 0.00000009 VJTIM 3 Mu3.0001 In3.007 In1.009 -0.59235383 -0.00001006 -0.00001660 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.009 -0.55005690 0.00006430 0.00006576 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.009 -0.48941589 -0.00031756 -0.00036739 0.00000012 VJTIM 3 Mu3.0004 In3.007 In1.009 -0.47468119 -0.00100000 -0.00113654 0.00000114 VJTIM 3 Mu3.0005 In3.007 In1.009 -0.45386885 -0.00100500 -0.00144121 0.00000145 VJTIM 3 Mu3.0006 In3.007 In1.009 -0.43647234 -0.00392966 -0.00444636 0.00001747 VJTIM 3 Mu3.0007 In3.007 In1.009 -0.43011441 -0.00097576 -0.00146625 0.00000143 VJTIM 3 Mu3.0008 In3.007 In1.009 -0.42657398 -0.00005062 -0.00007757 0.00000000 VJTIM 3 Mu3.0009 In3.007 In1.009 -0.42225379 0.00197071 0.00242455 0.00000478 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.41662323 0.00009976 0.00035937 0.00000004 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.40936131 0.00042980 0.00057933 0.00000025 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.40319310 0.00057197 0.00077247 0.00000044 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.39834229 0.00101810 0.00140078 0.00000143 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.63994471 0.00004739 0.00002679 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.59764779 0.00021447 0.00013288 0.00000003 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.53700678 -0.00063751 -0.00067015 0.00000043 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.52227208 -0.00137355 -0.00135549 0.00000186 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.50145974 0.00074072 0.00081183 0.00000060 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.48406323 -0.00250120 -0.00192869 0.00000482 VJTIM 3 Mu3.0007 In3.007 In1.010 -0.47770530 0.00079824 0.00060731 0.00000048 VJTIM 3 Mu3.0008 In3.007 In1.010 -0.47416487 0.00039544 0.00046793 0.00000019 VJTIM 3 Mu3.0009 In3.007 In1.010 -0.46984468 -0.00091306 -0.00102657 0.00000094 VJTIM 3 Mu3.0010 In3.007 In1.010 -0.46421412 -0.00275241 -0.00275170 0.00000757 VJTIM 3 Mu3.0011 In3.007 In1.010 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VJTIM 3 Mu3.0007 In4.002 In2.003 -0.28738512 -0.00111357 -0.00124095 0.00000138 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.28384469 0.00207079 0.00215714 0.00000447 VJTIM 3 Mu3.0009 In4.002 In2.003 -0.27952450 0.00048760 0.00050351 0.00000025 VJTIM 3 Mu3.0010 In4.002 In2.003 -0.27389394 0.00119773 0.00133164 0.00000159 VJTIM 3 Mu3.0011 In4.002 In2.003 -0.26663202 0.00129132 0.00132124 0.00000171 VJTIM 3 Mu3.0012 In4.002 In2.003 -0.26046381 0.00023385 0.00022925 0.00000005 VJTIM 3 Mu3.0013 In4.002 In2.003 -0.25561300 0.00007474 0.00004935 0.00000000 VJTIM 3 Mu3.0001 In4.002 In2.004 -0.56095247 -0.00002465 -0.00004026 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.004 -0.51865554 0.00006997 0.00009447 0.00000001 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.45801453 -0.00019884 -0.00028724 0.00000006 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.44327983 0.00014926 0.00021565 0.00000003 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.42246749 -0.00023010 -0.00030214 0.00000007 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.40507098 0.00061288 0.00069842 0.00000043 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.39871305 0.00012273 0.00015695 0.00000002 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.39517262 -0.00020124 -0.00041756 0.00000008 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.39085243 0.00018039 0.00021134 0.00000004 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.38522187 0.00061914 0.00070794 0.00000044 VJTIM 3 Mu3.0011 In4.002 In2.004 -0.37795995 0.00037405 0.00045175 0.00000017 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.37179174 -0.00013186 -0.00015790 0.00000002 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.36694093 -0.00006171 -0.00010458 0.00000001 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.60833476 0.00014778 0.00013270 0.00000002 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.56603784 -0.00028568 -0.00037073 0.00000011 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.50539683 0.00081963 0.00107186 0.00000088 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.49066213 -0.00239261 -0.00263489 0.00000630 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.46984979 0.00033037 0.00031797 0.00000011 VJTIM 3 Mu3.0006 In4.002 In2.005 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VJTIM 3 Mu3.0006 In4.002 In2.006 -0.48515721 0.00200850 0.00216899 0.00000436 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.47879927 0.00052727 0.00063707 0.00000034 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.47525885 0.00014135 0.00016542 0.00000002 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.47093866 0.00044655 0.00056566 0.00000025 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.46530810 0.00170119 0.00187518 0.00000319 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.45804618 0.00098817 0.00113743 0.00000112 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.45187796 -0.00043700 -0.00050683 0.00000022 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.44702715 -0.00019676 -0.00032409 0.00000006 VJTIM 3 Mu3.0001 In4.003 In2.002 0.16490124 -0.00002136 0.00001772 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.002 0.20719816 0.00002276 -0.00001849 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.002 0.26783917 -0.00041289 0.00043234 -0.00000018 VJTIM 3 Mu3.0004 In4.003 In2.002 0.28257387 0.00057254 -0.00069183 -0.00000040 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.46155911 -0.00032087 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In2.004 -0.57288704 0.00001996 -0.00000929 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.004 -0.53059012 0.00024449 0.00021976 0.00000005 VJTIM 3 Mu3.0003 In4.003 In2.004 -0.46994911 -0.00101482 -0.00111618 0.00000113 VJTIM 3 Mu3.0004 In4.003 In2.004 -0.45521441 0.00297639 0.00316186 0.00000941 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.43440207 -0.00011515 -0.00014891 0.00000002 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.41700556 0.00038954 0.00044932 0.00000018 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.41064763 0.00009385 0.00010616 0.00000001 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.40710720 0.00032742 -0.00020166 -0.00000007 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.40278701 0.00008611 0.00007920 0.00000001 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.39715645 0.00039488 0.00043402 0.00000017 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.38989453 0.00017445 0.00021888 0.00000004 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.38372632 -0.00013392 -0.00015047 0.00000002 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.37887550 -0.00006752 -0.00009624 0.00000001 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0.00006167 0.00012196 0.00000001 VJTIM 3 Mu3.0001 In4.003 In2.006 -0.65297327 -0.00007429 -0.00007642 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.006 -0.61067634 -0.00018174 -0.00012259 0.00000002 VJTIM 3 Mu3.0003 In4.003 In2.006 -0.55003533 0.00026187 0.00020244 0.00000005 VJTIM 3 Mu3.0004 In4.003 In2.006 -0.53530063 0.00134456 0.00132365 0.00000178 VJTIM 3 Mu3.0005 In4.003 In2.006 -0.51448829 -0.00045595 -0.00048131 0.00000022 VJTIM 3 Mu3.0006 In4.003 In2.006 -0.49709178 0.00132362 0.00140616 0.00000186 VJTIM 3 Mu3.0007 In4.003 In2.006 -0.49073385 0.00023399 0.00026069 0.00000006 VJTIM 3 Mu3.0008 In4.003 In2.006 -0.48719342 0.00000232 0.00000782 0.00000000 VJTIM 3 Mu3.0009 In4.003 In2.006 -0.48287323 0.00009486 0.00015252 0.00000001 VJTIM 3 Mu3.0010 In4.003 In2.006 -0.47724267 0.00107354 0.00115577 0.00000124 VJTIM 3 Mu3.0011 In4.003 In2.006 -0.46998075 0.00051834 0.00058227 0.00000030 VJTIM 3 Mu3.0012 In4.003 In2.006 -0.46381254 -0.00021375 -0.00023494 0.00000005 VJTIM 3 Mu3.0013 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0.00000120 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.39167262 0.00037574 0.00044744 0.00000017 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.36965383 -0.00016787 -0.00014717 0.00000002 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.36521762 0.00025291 0.00024891 0.00000006 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.35199360 0.00048874 0.00052165 0.00000025 VJTIM 4 Mu4.0005 In3.004 In2.004 -0.34801508 0.00083999 0.00090545 0.00000076 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.34006624 0.00053449 0.00058217 0.00000031 VJTIM 4 Mu4.0007 In3.004 In2.004 -0.32661503 -0.00091897 -0.00112475 0.00000103 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.30773306 0.00094426 0.00104166 0.00000098 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.30246541 -0.00054360 -0.00058917 0.00000032 VJTIM 4 Mu4.0010 In3.004 In2.004 -0.29012095 0.00046659 0.00048802 0.00000023 VJTIM 4 Mu4.0011 In3.004 In2.004 -0.28510140 -0.00013085 -0.00014531 0.00000002 VJTIM 4 Mu4.0012 In3.004 In2.004 -0.27878935 0.00074262 0.00081939 0.00000061 VJTIM 4 Mu4.0001 In3.004 In2.005 -0.43905492 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0.00026747 -0.00000006 VJTIM 4 Mu4.0003 In3.005 In2.002 0.28403880 -0.00038387 0.00050246 -0.00000019 VJTIM 4 Mu4.0004 In3.005 In2.002 0.29726283 0.00000767 -0.00004238 0.00000000 VJTIM 4 Mu4.0001 In3.005 In2.003 -0.36887655 0.00048813 0.00058483 0.00000029 VJTIM 4 Mu4.0002 In3.005 In2.003 -0.34685776 0.00049842 0.00062098 0.00000031 VJTIM 4 Mu4.0003 In3.005 In2.003 -0.34242155 0.00229717 0.00252137 0.00000579 VJTIM 4 Mu4.0004 In3.005 In2.003 -0.32919753 -0.00026944 -0.00010068 0.00000003 VJTIM 4 Mu4.0005 In3.005 In2.003 -0.32521900 -0.00188616 -0.00212679 0.00000401 VJTIM 4 Mu4.0006 In3.005 In2.003 -0.31727017 -0.00139782 -0.00181287 0.00000253 VJTIM 4 Mu4.0007 In3.005 In2.003 -0.30381895 0.00104264 0.00106295 0.00000111 VJTIM 4 Mu4.0008 In3.005 In2.003 -0.28493699 -0.00287822 -0.00306182 0.00000881 VJTIM 4 Mu4.0009 In3.005 In2.003 -0.27966934 0.00260953 0.00264831 0.00000691 VJTIM 4 Mu4.0010 In3.005 In2.003 -0.26732488 0.00203841 0.00197285 0.00000402 VJTIM 4 Mu4.0011 In3.005 In2.003 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Mu4.0012 In3.005 In2.004 -0.36732120 0.00171772 0.00232820 0.00000400 VJTIM 4 Mu4.0001 In3.005 In2.005 -0.52758678 0.00063275 0.00070796 0.00000045 VJTIM 4 Mu4.0002 In3.005 In2.005 -0.50556799 0.00022348 0.00025297 0.00000006 VJTIM 4 Mu4.0003 In3.005 In2.005 -0.50113178 0.00289228 0.00308443 0.00000892 VJTIM 4 Mu4.0004 In3.005 In2.005 -0.48790775 -0.00160254 -0.00141217 0.00000226 VJTIM 4 Mu4.0005 In3.005 In2.005 -0.48392923 -0.00459942 -0.00481461 0.00002214 VJTIM 4 Mu4.0006 In3.005 In2.005 -0.47598040 -0.00295810 -0.00347699 0.00001029 VJTIM 4 Mu4.0007 In3.005 In2.005 -0.46252918 -0.00007798 -0.00002327 0.00000000 VJTIM 4 Mu4.0008 In3.005 In2.005 -0.44364722 -0.00030295 -0.00027038 0.00000008 VJTIM 4 Mu4.0009 In3.005 In2.005 -0.43837957 0.00002788 0.00001819 0.00000000 VJTIM 4 Mu4.0010 In3.005 In2.005 -0.42603510 0.00034036 0.00029831 0.00000010 VJTIM 4 Mu4.0011 In3.005 In2.005 -0.42101555 -0.00026220 -0.00027789 0.00000007 VJTIM 4 Mu4.0012 In3.005 In2.005 -0.41470350 0.00152723 0.00191359 0.00000292 VJTIM 4 Mu4.0001 In3.005 In2.006 -0.56029070 -0.00006197 -0.00006722 0.00000000 VJTIM 4 Mu4.0002 In3.005 In2.006 -0.53827191 -0.00032539 -0.00044019 0.00000014 VJTIM 4 Mu4.0003 In3.005 In2.006 -0.53383570 -0.00057036 -0.00047502 0.00000027 VJTIM 4 Mu4.0004 In3.005 In2.006 -0.52061168 -0.00134367 -0.00137194 0.00000184 VJTIM 4 Mu4.0005 In3.005 In2.006 -0.51663316 -0.00175768 -0.00174626 0.00000307 VJTIM 4 Mu4.0006 In3.005 In2.006 -0.50868432 -0.00112047 -0.00111223 0.00000125 VJTIM 4 Mu4.0007 In3.005 In2.006 -0.49523310 0.00034473 0.00037394 0.00000013 VJTIM 4 Mu4.0008 In3.005 In2.006 -0.47635114 0.00024312 0.00030244 0.00000007 VJTIM 4 Mu4.0009 In3.005 In2.006 -0.47108349 0.00139020 0.00156459 0.00000218 VJTIM 4 Mu4.0010 In3.005 In2.006 -0.45873903 0.00080082 0.00093134 0.00000075 VJTIM 4 Mu4.0011 In3.005 In2.006 -0.45371948 0.00034584 0.00040291 0.00000014 VJTIM 4 Mu4.0012 In3.005 In2.006 -0.44740743 -0.00130692 -0.00148075 0.00000194 VJTIM 4 Mu4.0001 In3.006 In2.002 0.24630165 0.00015304 -0.00015626 -0.00000002 VJTIM 4 Mu4.0002 In3.006 In2.002 0.26832045 0.00024541 -0.00021658 -0.00000005 VJTIM 4 Mu4.0003 In3.006 In2.002 0.27275665 0.00031458 -0.00035075 -0.00000011 VJTIM 4 Mu4.0004 In3.006 In2.002 0.28598068 0.00018651 -0.00022075 -0.00000004 VJTIM 4 Mu4.0005 In3.006 In2.002 0.28995920 -0.00027524 0.00035761 -0.00000010 VJTIM 4 Mu4.0006 In3.006 In2.002 0.29790804 -0.00038627 0.00049581 -0.00000019 VJTIM 4 Mu4.0001 In3.006 In2.003 -0.38015870 -0.00059063 -0.00085203 0.00000050 VJTIM 4 Mu4.0002 In3.006 In2.003 -0.35813991 -0.00040979 -0.00082929 0.00000034 VJTIM 4 Mu4.0003 In3.006 In2.003 -0.35370370 -0.00259982 -0.00295607 0.00000769 VJTIM 4 Mu4.0004 In3.006 In2.003 -0.34047967 -0.00026233 -0.00026256 0.00000007 VJTIM 4 Mu4.0005 In3.006 In2.003 -0.33650115 0.00234886 0.00255720 0.00000601 VJTIM 4 Mu4.0006 In3.006 In2.003 -0.32855232 0.00259750 0.00271412 0.00000705 VJTIM 4 Mu4.0007 In3.006 In2.003 -0.31510110 -0.00093375 -0.00120437 0.00000112 VJTIM 4 Mu4.0008 In3.006 In2.003 -0.29621914 0.00350246 0.00351932 0.00001233 VJTIM 4 Mu4.0009 In3.006 In2.003 -0.29095149 -0.00353297 -0.00431012 0.00001523 VJTIM 4 Mu4.0010 In3.006 In2.003 -0.27860702 -0.00341229 -0.00382186 0.00001304 VJTIM 4 Mu4.0011 In3.006 In2.003 -0.27358747 0.00013723 0.00011573 0.00000002 VJTIM 4 Mu4.0012 In3.006 In2.003 -0.26727542 -0.00522886 -0.00529543 0.00002769 VJTIM 4 Mu4.0001 In3.006 In2.004 -0.49148663 0.00043426 0.00052286 0.00000023 VJTIM 4 Mu4.0002 In3.006 In2.004 -0.46946784 0.00009658 0.00025721 0.00000002 VJTIM 4 Mu4.0003 In3.006 In2.004 -0.46503163 0.00169885 0.00196265 0.00000333 VJTIM 4 Mu4.0004 In3.006 In2.004 -0.45180760 -0.00026426 -0.00037229 0.00000010 VJTIM 4 Mu4.0005 In3.006 In2.004 -0.44782908 -0.00202722 -0.00230773 0.00000468 VJTIM 4 Mu4.0006 In3.006 In2.004 -0.43988025 -0.00173987 -0.00182531 0.00000318 VJTIM 4 Mu4.0007 In3.006 In2.004 -0.42642903 -0.00078574 -0.00104240 0.00000082 VJTIM 4 Mu4.0008 In3.006 In2.004 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Mu4.0003 In4.003 In1.004 0.28925595 -0.00012988 0.00014168 -0.00000002 VJTIM 4 Mu4.0001 In4.003 In1.005 0.24611380 -0.00001658 0.00000697 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.005 0.26813259 -0.00002404 -0.00001405 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.005 0.27256880 -0.00000256 -0.00000942 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.005 0.28579282 -0.00004878 0.00005392 0.00000000 VJTIM 4 Mu4.0005 In4.003 In1.005 0.28977134 0.00004825 -0.00004636 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.005 0.29772018 0.00008405 -0.00008534 -0.00000001 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.32067140 -0.00042685 -0.00039661 0.00000017 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.29865261 0.00022363 0.00022981 0.00000005 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.29421640 -0.00055704 -0.00059655 0.00000033 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.28099237 -0.00018940 -0.00019268 0.00000004 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.27701385 0.00011598 0.00010601 0.00000001 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.26906502 0.00028157 0.00027652 0.00000008 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.25561380 -0.00225627 -0.00215490 0.00000486 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.23673184 0.00476515 0.00477928 0.00002277 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.23146419 -0.00146478 -0.00147961 0.00000217 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.21911972 0.00225015 0.00209911 0.00000472 VJTIM 4 Mu4.0011 In4.003 In1.006 -0.21410017 -0.00023908 -0.00020753 0.00000005 VJTIM 4 Mu4.0012 In4.003 In1.006 -0.20778812 0.00118460 0.00108468 0.00000128 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.37770264 0.00022428 0.00020232 0.00000005 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.35568385 0.00039396 0.00043467 0.00000017 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.35124764 -0.00017312 -0.00021153 0.00000004 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.33802362 0.00039837 0.00033817 0.00000013 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.33404510 -0.00030120 -0.00020295 0.00000006 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.32609626 -0.00027331 -0.00024245 0.00000007 VJTIM 4 Mu4.0007 In4.003 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VJTIM 4 Mu4.0008 In4.003 In1.008 -0.38294975 -0.00087853 -0.00102028 0.00000090 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.37768210 0.00001838 0.00007929 0.00000000 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.36533763 -0.00054180 -0.00064680 0.00000035 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.36031808 0.00006709 0.00007566 0.00000001 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.35400603 -0.00059140 -0.00069620 0.00000041 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.49376152 0.00024228 0.00024385 0.00000006 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.47174273 0.00046917 0.00042821 0.00000020 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.46730652 -0.00037589 -0.00050418 0.00000019 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.45408249 0.00015398 0.00024517 0.00000004 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.45010397 0.00015863 0.00022056 0.00000003 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.44215514 -0.00029163 -0.00029299 0.00000009 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.42870392 0.00151068 0.00155658 0.00000235 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.40982196 -0.00273964 -0.00338750 0.00000928 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.40455431 0.00606752 0.00655083 0.00003975 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.39220984 0.00584803 0.00642538 0.00003758 VJTIM 4 Mu4.0011 In4.003 In1.009 -0.38719029 -0.00067129 -0.00067565 0.00000045 VJTIM 4 Mu4.0012 In4.003 In1.009 -0.38087824 0.00410265 0.00536758 0.00002202 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.54135241 0.00021015 0.00016899 0.00000004 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.51933361 0.00016367 0.00001720 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.51489741 -0.00098744 -0.00105423 0.00000104 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.50167338 -0.00024392 -0.00000360 0.00000000 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.49769486 0.00061220 0.00057690 0.00000035 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.48974602 0.00006400 0.00000350 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.47629481 0.00032655 0.00026920 0.00000009 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.45741284 0.00126053 0.00123660 0.00000156 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.45214520 0.00210317 0.00111426 0.00000234 VJTIM 4 Mu4.0010 In4.003 In1.010 -0.43980073 0.00212817 0.00104657 0.00000223 VJTIM 4 Mu4.0011 In4.003 In1.010 -0.43478118 -0.00004949 -0.00015326 0.00000001 VJTIM 4 Mu4.0012 In4.003 In1.010 -0.42846913 -0.00688885 -0.00616739 0.00004249 ATVX 1 Mu1.0001 Se1.035 1.42629883 0.06121767 -0.03948407 -0.00241712 AIVX 1 Mu1.0001 In1.008 Se1.014 0.26470299 -0.00000047 0.00000450 0.00000000 AIVX 1 Mu1.0002 In1.008 Se1.014 0.27146451 0.00000030 -0.00001222 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.014 0.23783078 -0.00000293 0.00000341 0.00000000 AIVX 1 Mu1.0002 In1.009 Se1.014 0.24459230 0.00000290 -0.00000358 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.014 0.19023989 -0.00000455 0.00000544 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.014 0.19700141 0.00000671 -0.00000745 0.00000000 AIVX 1 Mu1.0001 In1.008 Se1.015 0.29713201 -0.00000495 0.00000584 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.015 0.27025980 -0.00000693 0.00000668 0.00000000 AIVX 1 Mu1.0002 In1.009 Se1.015 0.27702132 0.00001226 -0.00000863 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.015 0.22266892 0.00000001 -0.00000003 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.015 0.22943043 0.00000082 -0.00000298 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.016 0.28243084 0.00000768 -0.00000974 0.00000000 AIVX 1 Mu1.0002 In1.009 Se1.016 0.28919236 -0.00001292 0.00001637 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.016 0.23483995 0.00000295 -0.00000283 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.016 0.24160147 -0.00000362 0.00000480 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.017 0.28796769 -0.00000563 0.00000843 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.017 0.29472921 0.00000712 -0.00001012 0.00000000 AIVX 1 Mu1.0001 In2.004 Se2.009 0.26856036 0.00000515 -0.00000623 0.00000000 AIVX 1 Mu1.0002 In2.004 Se2.009 0.27532188 -0.00000233 0.00001480 0.00000000 AIVX 1 Mu1.0001 In2.005 Se2.009 0.22117806 0.00000169 0.00000310 0.00000000 AIVX 1 Mu1.0002 In2.005 Se2.009 0.22793958 -0.00000457 0.00000510 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.009 0.18847414 0.00000310 -0.00000434 0.00000000 AIVX 1 Mu1.0002 In2.006 Se2.009 0.19523565 -0.00000600 0.00000914 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.010 0.27284269 -0.00000211 0.00000040 0.00000000 AIVX 1 Mu1.0002 In2.006 Se2.010 0.27960421 0.00000152 0.00000186 0.00000000 AIVX 1 Mu1.0001 In3.005 Se3.011 0.23486280 0.00000215 -0.00000380 0.00000000 AIVX 1 Mu1.0002 In3.005 Se3.011 0.24162432 -0.00000524 0.00000754 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.011 0.22358065 0.00000204 -0.00000140 0.00000000 AIVX 1 Mu1.0002 In3.006 Se3.011 0.23034217 -0.00000591 0.00000568 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.011 0.19898370 0.00000288 -0.00000266 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.011 0.20574522 -0.00002737 0.00001946 0.00000000 AIVX 1 Mu1.0001 In3.005 Se3.012 0.27710999 0.00000035 0.00000453 0.00000000 AIVX 1 Mu1.0002 In3.005 Se3.012 0.28387151 -0.00000307 -0.00001261 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.012 0.26582785 0.00001313 -0.00001256 0.00000000 AIVX 1 Mu1.0002 In3.006 Se3.012 0.27258936 -0.00002263 0.00001442 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.012 0.24123090 -0.00000389 0.00000392 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.012 0.24799241 0.00000602 -0.00000180 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.013 0.29862244 0.00000230 -0.00000220 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.013 0.27402549 0.00000159 -0.00000113 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.013 0.28078700 -0.00002368 0.00001665 0.00000000 AIVX 1 Mu1.0001 In4.002 Se4.006 0.27358119 0.00000180 -0.00000768 0.00000000 AIVX 1 Mu1.0002 In4.002 Se4.006 0.28034270 -0.00000078 0.00001718 0.00000000 AIVX 1 Mu1.0001 In4.003 Se4.006 0.26164661 -0.00000661 0.00002377 0.00000000 AIVX 1 Mu1.0002 In4.003 Se4.006 0.26840813 0.00000704 -0.00001716 0.00000000 AIVX 2 Mu2.0001 In2.005 Se1.014 0.25512307 -0.00016762 0.00020805 -0.00000003 AIVX 2 Mu2.0001 In2.006 Se1.014 0.22241915 0.00000908 -0.00000954 0.00000000 AIVX 2 Mu2.0002 In2.006 Se1.014 0.28022885 -0.00001705 0.00002187 0.00000000 AIVX 2 Mu2.0003 In2.006 Se1.014 0.28380075 0.00000530 -0.00000874 0.00000000 AIVX 2 Mu2.0004 In2.006 Se1.014 0.29950070 -0.00001123 0.00001313 0.00000000 AIVX 2 Mu2.0001 In2.005 Se1.015 0.28755210 -0.00011094 0.00025321 -0.00000003 AIVX 2 Mu2.0001 In2.006 Se1.015 0.25484817 0.00024593 -0.00030749 -0.00000008 AIVX 2 Mu2.0001 In2.005 Se1.016 0.29972313 0.00008776 -0.00011495 -0.00000001 AIVX 2 Mu2.0001 In2.006 Se1.016 0.26701921 -0.00002716 0.00003270 0.00000000 AIVX 2 Mu2.0001 In1.010 Se2.009 0.28849934 -0.00001705 0.00001236 0.00000000 AIVX 2 Mu2.0001 In4.002 Se3.011 0.29791494 0.00021149 -0.00026362 -0.00000006 AIVX 2 Mu2.0001 In4.003 Se3.011 0.28598036 -0.00002571 0.00002672 0.00000000 AIVX 3 Mu3.0001 In3.005 Se1.014 0.25483021 0.00002042 -0.00002057 0.00000000 AIVX 3 Mu3.0001 In3.006 Se1.014 0.24354807 -0.00008043 0.00008938 -0.00000001 AIVX 3 Mu3.0001 In3.007 Se1.014 0.21895112 -0.00003532 0.00004029 0.00000000 AIVX 3 Mu3.0001 In3.005 Se1.015 0.28725924 -0.00002164 0.00001604 0.00000000 AIVX 3 Mu3.0001 In3.006 Se1.015 0.27597709 -0.00009428 0.00013205 -0.00000001 AIVX 3 Mu3.0001 In3.007 Se1.015 0.25138014 -0.00017118 0.00027878 -0.00000005 AIVX 3 Mu3.0001 In3.005 Se1.016 0.29943028 -0.00000696 0.00001207 0.00000000 AIVX 3 Mu3.0001 In3.006 Se1.016 0.28814813 0.00005573 -0.00007708 0.00000000 AIVX 3 Mu3.0001 In3.007 Se1.016 0.26355118 0.00002868 -0.00003651 0.00000000 AIVX 3 Mu3.0002 In3.004 Se1.024 0.68480704 -0.03022264 0.03286669 -0.00099332 AIVX 3 Mu3.0016 In3.004 Se1.024 0.80320395 0.02524103 -0.02506339 -0.00063263 AIVX 3 Mu3.0001 In4.002 Se2.009 0.28393734 -0.00016400 0.00019780 -0.00000003 AIVX 3 Mu3.0001 In4.003 Se2.009 0.27200276 0.00008699 -0.00010381 -0.00000001 AIVX 3 Mu3.0001 In1.008 Se3.011 0.29967297 -0.00004003 0.00005264 0.00000000 AIVX 3 Mu3.0001 In1.009 Se3.011 0.27280076 -0.00007983 0.00008421 -0.00000001 AIVX 3 Mu3.0001 In1.010 Se3.011 0.22520987 0.00002160 -0.00004276 0.00000000 AIVX 3 Mu3.0001 In1.010 Se3.012 0.26745706 -0.00002507 0.00003358 0.00000000 AIVX 3 Mu3.0002 In1.008 Se3.018 0.64638691 -0.02238349 0.02500231 -0.00055964 AIVX 3 Mu3.0001 In2.005 Se4.006 0.26575931 -0.00006257 0.00007540 0.00000000 AIVX 3 Mu3.0001 In2.006 Se4.006 0.23305538 -0.00001584 0.00001663 0.00000000 AIVX 4 Mu4.0001 In4.003 Se1.014 0.29244078 -0.00001579 0.00001826 0.00000000 AIVX 4 Mu4.0001 In2.005 Se3.011 0.27658606 -0.00006105 0.00007145 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.011 0.24388214 0.00004876 -0.00006286 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.011 0.28978268 -0.00008000 0.00010744 -0.00000001 AIVX 4 Mu4.0003 In2.006 Se3.011 0.29124698 -0.00001251 0.00001676 0.00000000 AIVX 4 Mu4.0004 In2.006 Se3.011 0.29924307 0.00002441 -0.00003356 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.012 0.28612933 0.00005308 -0.00006138 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.26977322 0.00012838 -0.00017122 -0.00000002 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28971066 -0.00010788 0.00016778 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.23706929 0.00007030 -0.00009311 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.25700674 0.00006290 -0.00008367 -0.00000001 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.27607416 0.00006960 -0.00009213 -0.00000001 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.26949832 0.00040711 -0.00048539 -0.00000020 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.28943577 -0.00166190 0.00203502 -0.00000338 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.28166935 -0.00004638 0.00006389 0.00000000 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27070164 0.00032152 -0.00039964 -0.00000013 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28558861 0.00021783 -0.00029041 -0.00000006 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23799772 0.00025205 -0.00029811 -0.00000008 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29759329 0.00048851 -0.00067827 -0.00000033 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27042675 -0.00125093 0.00157806 -0.00000197 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28259778 -0.00020785 0.00026418 -0.00000005 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29530017 0.00026995 -0.00036931 -0.00000010 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26893589 -0.00129636 0.00163117 -0.00000211 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23623197 -0.00173037 0.00204627 -0.00000354 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29582754 0.00005684 -0.00004009 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28262063 -0.00082374 0.00105572 -0.00000087 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27133848 0.00025890 -0.00033874 -0.00000009 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27944546 0.00009664 -0.00014523 -0.00000001 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24674153 0.00005880 -0.00006984 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28898872 -0.00098521 0.00126784 -0.00000125 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.29082550 -0.00008388 0.00010282 -0.00000001 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.25812158 0.00010034 -0.00012118 -0.00000001 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.27381965 0.00004247 -0.00005382 0.00000000 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.28071603 0.00002288 -0.00002859 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27074786 -0.00001687 0.00002100 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29216963 -0.00016064 0.00020696 -0.00000003 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25946571 -0.00001028 0.00000915 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29189474 0.00011070 -0.00016185 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26757268 -0.00007052 0.00004796 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23486876 0.00001177 -0.00001105 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29973584 0.00004526 -0.00005907 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26729779 0.00026900 -0.00037542 -0.00000010 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27946882 -0.00004714 0.00006468 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28968616 0.00013911 -0.00018163 -0.00000003 VJAIP 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29985498 0.00009846 -0.00014788 -0.00000001 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28792040 -0.00013825 0.00018525 -0.00000003 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27383144 0.00004562 -0.00006393 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28871840 -0.00002341 0.00002882 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24112752 -0.00002666 0.00003493 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28337471 0.00002282 -0.00002610 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29842997 0.00045430 -0.00061818 -0.00000028 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28167695 0.00005037 -0.00006456 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24897303 -0.00002526 0.00004413 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.26977322 0.00008137 -0.00009603 -0.00000001 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28971066 -0.00025262 0.00030554 -0.00000008 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27070164 -0.00003670 0.00004754 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28558861 -0.00023863 0.00031184 -0.00000007 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23799772 -0.00023112 0.00026596 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29759329 0.00011127 -0.00013782 -0.00000002 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27042675 -0.00063873 0.00078738 -0.00000050 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28259778 0.00028498 -0.00034629 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29530017 -0.00008202 0.00011622 -0.00000001 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26893589 -0.00062780 0.00078429 -0.00000049 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28262063 -0.00121398 0.00152834 -0.00000186 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27133848 0.00036704 -0.00046527 -0.00000017 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27944546 -0.00006452 0.00006053 0.00000000 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24674153 0.00009399 -0.00011107 -0.00000001 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28898872 -0.00147312 0.00185180 -0.00000273 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.29082550 -0.00000767 0.00000989 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27074786 -0.00005444 0.00007155 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29216963 0.00003452 -0.00004865 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25946571 0.00000864 -0.00000963 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29189474 -0.00023894 0.00033720 -0.00000008 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26757268 -0.00020063 0.00023315 -0.00000005 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23486876 0.00002276 -0.00002591 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29973584 -0.00000133 0.00000134 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26729779 -0.00039074 0.00053287 -0.00000021 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27946882 -0.00002326 0.00002623 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28968616 -0.00002933 0.00003817 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29985498 0.00003913 -0.00003472 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28792040 0.00021287 -0.00030090 -0.00000006 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27383144 -0.00000853 0.00000963 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28871840 0.00000905 -0.00001515 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24112752 -0.00000091 0.00000081 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28337471 0.00001368 -0.00001798 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29842997 -0.00014931 0.00019474 -0.00000003 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28167695 -0.00001893 0.00002575 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9918 1.9914 1.9897 1.9891 1.9848 1.9844 1.9804 1.9756 1.9729 1 FE 1s 0.5831 -0.1015 -0.0386 -0.0634 0.0734 -0.0257 -0.1140 0.0003 -0.1105 0.0030 2 FE 1s 1.0298 -0.1927 -0.0728 -0.1157 0.1331 -0.0465 -0.2086 0.0003 -0.2255 0.0062 3 FE 1s 0.6673 -0.1277 -0.0520 -0.1051 0.1291 -0.0513 -0.2252 0.0005 -0.1594 0.0042 4 FE 1s 0.0709 0.1566 0.0542 0.0543 -0.0528 0.0085 0.0500 -0.0005 0.2244 -0.0069 5 FE 1s -0.0116 -0.0185 -0.0045 0.0051 -0.0096 0.0049 0.0134 0.0008 -0.0578 0.0019 6 FE 1s 0.0064 -0.0074 -0.0009 0.0099 -0.0156 0.0096 0.0428 -0.0002 0.0046 0.0000 7 FE 2px 0.0001 -0.0299 0.0716 0.0854 0.0739 -0.0731 0.0203 -0.0221 -0.0005 0.0184 8 FE 2px 0.0004 -0.1974 0.4713 0.5664 0.4889 -0.4912 0.1355 -0.1505 -0.0032 0.1269 9 FE 2px 0.0002 -0.1054 0.2561 0.2815 0.2436 -0.2881 0.0766 -0.0618 -0.0022 0.0515 10 FE 2px -0.0001 -0.0193 0.0620 0.0159 0.0269 0.1145 -0.0221 0.0351 0.0001 -0.0458 11 FE 2px 0.0003 -0.0146 0.0341 0.0842 0.0852 0.2726 -0.0525 -0.0351 0.0028 0.0155 12 FE 2pz 0.0001 -0.0579 -0.0034 0.0734 -0.0938 -0.0112 -0.0784 0.0016 0.0394 -0.0019 13 FE 2pz 0.0006 -0.3799 -0.0213 0.4860 -0.6196 -0.0758 -0.5263 0.0104 0.2699 -0.0128 14 FE 2pz -0.0070 -0.2072 -0.0146 0.2453 -0.3111 -0.0490 -0.3166 0.0058 0.1224 -0.0060 15 FE 2pz 0.0190 -0.0893 -0.0198 0.0539 -0.0921 0.0567 0.2483 -0.0035 -0.0829 0.0035 16 FE 2pz 0.0261 -0.0054 0.0042 0.0449 -0.0660 0.0370 0.1605 -0.0021 0.0155 -0.0003 17 FE 3d0 0.0060 0.0080 0.0024 -0.0041 0.0053 0.0001 0.0022 -0.0020 0.0520 -0.0035 18 FE 3d0 0.0066 0.0082 0.0028 0.0017 -0.0026 0.0035 0.0187 -0.0010 0.0339 -0.0018 19 FE 3d0 0.0048 0.0034 0.0032 0.0136 -0.0183 0.0055 0.0182 0.0004 -0.0020 -0.0002 20 FE 3d1+ -0.0004 0.0081 -0.0345 0.0435 0.0323 0.0778 -0.0156 -0.0748 0.0057 0.1410 21 FE 3d1+ 0.0009 0.0030 -0.0208 0.0435 0.0370 0.0912 -0.0195 -0.0498 0.0016 0.0688 22 FE 3d1+ -0.0001 -0.0096 0.0224 0.0531 0.0544 0.1774 -0.0345 -0.0351 0.0021 0.0366 23 FE 3d2+ -0.0003 -0.0008 0.0085 -0.0268 -0.0229 -0.0503 0.0093 -0.0712 -0.0013 -0.0896 24 FE 3d2+ 0.0005 -0.0003 0.0044 -0.0274 -0.0232 -0.0535 0.0087 -0.0512 -0.0020 -0.0494 25 FE 3d2+ -0.0005 0.0080 -0.0158 -0.0621 -0.0609 -0.1970 0.0376 0.0290 -0.0034 -0.0606 26 FE 4f0 -0.0003 0.0007 0.0005 0.0008 0.0001 0.0007 -0.0014 -0.0001 0.0002 0.0002 27 FE 4f1+ -0.0001 -0.0001 0.0025 -0.0001 0.0024 -0.0004 0.0005 0.0009 -0.0005 -0.0030 28 FE 4f2+ 0.0001 0.0001 -0.0015 0.0010 -0.0004 -0.0017 0.0010 0.0029 0.0001 0.0032 29 FE 4f3+ 0.0001 0.0008 0.0006 0.0008 -0.0002 -0.0004 -0.0012 0.0001 0.0010 0.0000 30 H1 1s 0.0005 0.0312 0.0745 -0.0332 -0.0755 -0.0201 -0.0089 -0.0289 -0.1233 0.1971 31 H1 1s 0.0008 -0.0128 0.0138 0.0312 0.0024 0.0961 0.0154 -0.0141 -0.0505 0.0909 32 H2 1s 0.0011 0.0999 -0.0209 0.1199 -0.0214 0.0204 -0.0219 0.0250 -0.2669 -0.1857 33 H2 1s 0.0011 -0.0112 -0.0153 0.0063 -0.0592 -0.0708 0.0842 0.0126 -0.1136 -0.0862 34 O1 1s -0.0311 -0.1405 -0.3615 0.1123 0.1651 -0.0202 0.0623 0.0217 -0.0004 0.0400 35 O1 1s 0.0362 0.1552 0.4369 -0.1086 -0.1648 0.1089 -0.0854 -0.0577 0.0098 -0.0829 36 O1 2px -0.0153 -0.0065 -0.0193 -0.0125 -0.0740 -0.0413 0.0065 -0.0553 -0.2543 0.4026 37 O1 2px -0.0156 -0.0016 -0.0399 -0.0181 -0.0571 -0.0808 -0.0057 -0.0429 -0.2010 0.3302 38 O1 2px 0.0002 0.0272 -0.0075 -0.0479 -0.0456 -0.1407 -0.0031 -0.0028 -0.0108 0.0480 39 O23 1s -0.0642 -0.4997 0.1356 -0.3192 0.0201 0.0505 0.0974 -0.0221 -0.0019 -0.0389 40 O23 1s 0.0744 0.5844 -0.1765 0.3456 -0.0460 -0.1438 -0.0912 0.0576 0.0246 0.0811 41 O23 2px 0.0149 0.0026 0.0433 -0.0313 0.0374 -0.0578 0.0152 0.6685 0.2695 0.3190 42 O23 2px 0.0152 0.0094 0.0218 -0.0235 0.0122 -0.0893 0.0411 0.5580 0.2129 0.2677 43 O23 2px -0.0010 -0.0060 -0.0379 -0.1000 -0.1010 -0.3175 0.0922 0.1349 0.0072 0.0210 44 O23 2py 0.0274 0.0432 -0.0467 -0.0875 0.0208 -0.0296 -0.0055 -0.4405 0.4768 0.2521 45 O23 2py 0.0274 0.0440 -0.0516 -0.0574 -0.0024 -0.0387 0.0345 -0.3645 0.3767 0.2040 46 O23 2py -0.0004 -0.0360 -0.0089 -0.0014 -0.0024 0.0426 0.0427 -0.0793 0.0217 0.0427 47 N1 1s 0.0217 -0.0172 0.0146 0.0699 -0.0256 0.1293 0.1135 -0.0094 0.0039 0.0164 48 N1 2px -0.0462 0.0420 -0.0340 -0.1644 0.0585 -0.3149 -0.2727 0.0185 -0.0060 -0.0412 49 N1 2px -0.0384 0.0512 -0.0684 -0.1897 -0.0114 -0.4601 -0.1854 0.0317 -0.0006 -0.0418 50 N1 2py -0.0800 0.0741 -0.0629 -0.2892 0.0958 -0.5639 -0.4680 0.0398 -0.0106 -0.0699 51 N1 2py -0.0665 0.0677 -0.0599 -0.2668 0.0493 -0.5542 -0.3673 0.0321 0.0003 -0.0803 52 N1 2pz -0.0643 0.0589 -0.0524 -0.2345 0.0736 -0.4600 -0.3729 0.0245 -0.0106 -0.0587 53 N1 2pz -0.0792 0.0782 -0.0556 -0.2742 0.1098 -0.5191 -0.4679 0.0464 0.0081 -0.0591 54 N2 1s 0.0107 -0.0002 -0.0120 -0.0122 -0.0603 -0.0834 0.0852 0.0079 0.0002 -0.0161 55 N2 2px 0.0456 -0.0011 -0.0613 -0.0641 -0.2899 -0.4256 0.4151 0.0364 -0.0025 -0.0791 56 N2 2px 0.0378 0.0088 -0.0791 -0.1058 -0.2930 -0.5288 0.3754 0.0379 -0.0100 -0.0880 57 N2 2pz -0.0317 -0.0008 0.0448 0.0483 0.2048 0.3073 -0.2896 -0.0195 0.0008 0.0573 58 N2 2pz -0.0391 0.0061 0.0496 0.0425 0.2375 0.3297 -0.3472 -0.0398 0.0106 0.0567 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.1782 1.1458 0.9923 0.0219 0.0209 0.0178 0.0150 0.0120 0.0116 0.0094 1 FE 1s -0.0002 -0.0015 0.0002 0.2088 0.0030 -0.0016 0.0868 -0.0962 0.1419 -0.0083 2 FE 1s -0.0001 -0.0029 0.0005 0.5757 0.0104 -0.0051 0.2431 -0.3093 0.4531 -0.0306 3 FE 1s -0.0011 -0.0039 0.0000 0.1268 -0.0047 0.0008 0.0558 0.0555 -0.0702 0.0159 4 FE 1s 0.0093 0.0580 -0.0021 -1.6237 -0.0180 0.0138 -0.8156 1.0258 -1.5464 0.0827 5 FE 1s -0.0017 -0.0112 0.0007 0.3785 0.0073 -0.0048 0.1816 -0.4037 0.6093 -0.0435 6 FE 1s -0.0005 -0.0029 0.0000 -0.0039 -0.0002 0.0002 0.0035 0.0396 -0.0621 0.0052 7 FE 2px 0.0021 -0.0004 -0.0021 -0.0002 -0.0227 -0.0108 -0.0012 -0.0446 -0.0284 0.0434 8 FE 2px 0.0151 -0.0025 -0.0157 -0.0017 -0.1838 -0.0904 -0.0097 -0.3826 -0.2440 0.3843 9 FE 2px 0.0021 0.0001 0.0135 0.0018 0.0662 0.0193 0.0051 0.2278 0.1455 -0.2372 10 FE 2px -0.0178 0.0024 -0.0101 0.0006 0.2568 0.2096 0.0138 0.5645 0.3628 -0.4954 11 FE 2px 0.0121 -0.0041 -0.0766 0.0000 -0.0571 -0.0308 -0.0013 -0.0732 -0.0460 -0.2242 12 FE 2pz 0.0003 0.0015 0.0000 -0.0262 0.0000 0.0000 -0.0152 -0.0302 0.0483 -0.0038 13 FE 2pz 0.0019 0.0104 0.0000 -0.2152 -0.0003 -0.0004 -0.1283 -0.2559 0.4105 -0.0332 14 FE 2pz 0.0008 0.0041 -0.0001 0.0162 0.0012 0.0008 0.0514 0.1594 -0.2543 0.0190 15 FE 2pz -0.0047 -0.0265 0.0003 0.4271 -0.0027 -0.0011 0.2576 0.2936 -0.4733 0.0516 16 FE 2pz 0.0020 0.0140 -0.0005 0.0054 -0.0009 0.0002 -0.0285 -0.0938 0.1545 -0.0124 17 FE 3d0 0.1841 1.2000 -0.0354 0.1744 -0.0077 -0.0045 0.3365 0.2958 -0.4759 -0.0327 18 FE 3d0 0.0580 0.3713 -0.0084 -0.1421 0.0105 0.0056 -0.4219 -0.4085 0.6593 0.0510 19 FE 3d0 0.0047 0.0252 0.0003 -0.0744 0.0036 0.0022 -0.1673 -0.1662 0.2475 0.0093 20 FE 3d1+ -0.7809 0.1478 0.9767 0.0000 0.2627 -0.1140 -0.0013 -0.3413 -0.2225 -0.5591 21 FE 3d1+ -0.2265 0.0427 0.2547 -0.0023 -0.3129 0.2306 0.0027 0.6763 0.4401 1.0874 22 FE 3d1+ 0.0212 -0.0062 -0.0939 0.0018 -0.1470 -0.0752 0.0001 -0.0287 -0.0198 0.0231 23 FE 3d2+ -0.9493 0.1236 -0.8146 -0.0041 0.2861 -0.0335 -0.0124 -0.4148 -0.2548 0.1510 24 FE 3d2+ -0.2763 0.0348 -0.2145 0.0064 -0.3484 0.0282 0.0220 0.6920 0.4219 -0.2263 25 FE 3d2+ -0.0166 0.0062 0.1221 0.0009 -0.0197 0.1070 0.0052 0.2860 0.1849 -0.0263 26 FE 4f0 -0.0002 -0.0020 -0.0002 0.0107 -0.0008 -0.0002 0.0122 0.0126 -0.0225 -0.0003 27 FE 4f1+ 0.0002 0.0000 0.0004 -0.0013 0.0083 -0.0013 -0.0008 -0.0074 -0.0020 -0.0232 28 FE 4f2+ -0.0004 0.0000 -0.0011 0.0004 0.0127 0.0002 0.0005 0.0011 -0.0025 0.0115 29 FE 4f3+ 0.0000 -0.0001 0.0000 0.0024 0.0014 0.0003 -0.0011 0.0076 -0.0055 -0.0018 30 H1 1s 0.0161 0.0168 -0.0367 0.0370 0.0337 -0.3334 -0.2697 0.0260 0.0461 -0.0786 31 H1 1s 0.0136 0.0014 -0.0603 0.1629 0.0136 -0.4076 -0.1786 0.0117 0.0329 -0.0801 32 H2 1s -0.0068 0.0421 0.0351 0.0763 -0.0275 0.3400 -0.5332 -0.0508 0.0246 0.0640 33 H2 1s -0.0113 0.0138 0.0600 0.3288 -0.0059 0.4109 -0.3496 -0.0433 0.0267 0.0682 34 O1 1s 0.0107 0.0034 -0.0641 -0.2018 0.1258 -0.1928 -0.3098 0.3192 0.0895 -0.5315 35 O1 1s -0.0124 -0.0231 0.0948 0.0320 -0.0939 0.1352 0.0811 0.0531 -0.0644 -0.0398 36 O1 2px 0.0266 0.0243 -0.0872 -0.4254 0.1178 0.6647 0.2972 -0.0922 0.0832 -0.2703 37 O1 2px 0.0282 0.0325 -0.0904 0.0042 -0.0279 -0.1573 -0.1290 -0.0063 -0.0892 0.0713 38 O1 2px 0.0041 0.0154 0.0044 -0.0989 -0.0179 -0.0254 -0.0886 -0.0251 -0.0895 0.1851 39 O23 1s -0.0080 0.0158 0.0635 -0.4040 -0.1254 0.1972 -0.6333 -0.1437 -0.3273 0.4595 40 O23 1s -0.0009 -0.0568 -0.0933 0.0656 0.0876 -0.1400 0.1692 0.0900 -0.1598 0.0064 41 O23 2px -0.1163 -0.0119 -0.0558 0.4303 -0.8955 0.3692 -0.2973 -0.1224 -0.2080 -0.5463 42 O23 2px -0.1123 -0.0217 -0.0484 -0.0039 0.5083 -0.1050 0.1378 0.2061 0.2000 0.5828 43 O23 2px -0.0336 -0.0079 0.0938 0.1005 0.2180 -0.0019 0.0925 0.1249 0.1453 0.5083 44 O23 2py 0.0819 -0.0673 -0.0649 0.7341 0.6627 0.5622 -0.4904 0.2012 -0.1305 0.0077 45 O23 2py 0.0762 -0.0821 -0.0728 -0.0023 -0.3282 -0.1255 0.2147 -0.2601 -0.0146 -0.2743 46 O23 2py 0.0152 -0.0317 -0.0480 0.1740 -0.1421 -0.0331 0.1478 -0.2238 -0.0176 -0.1012 47 N1 1s 0.0044 -0.0019 -0.0206 0.0565 -0.0214 -0.0036 0.0314 -0.1217 0.1100 0.0076 48 N1 2px -0.0216 0.0036 0.0589 -0.1236 0.0210 0.0243 -0.0632 0.2939 -0.1610 0.0110 49 N1 2px -0.0120 0.0144 0.1170 -0.1072 0.0517 0.0116 -0.0562 0.0029 -0.1472 0.2975 50 N1 2py -0.0113 0.0025 0.1069 -0.2148 0.0945 0.0147 -0.1130 0.3554 -0.3756 0.0049 51 N1 2py -0.0278 0.0249 0.1571 -0.1831 0.0146 0.0998 -0.0903 0.3425 -0.0367 0.1676 52 N1 2pz -0.0160 0.0196 0.0868 -0.1745 0.0408 0.0208 -0.1228 0.3120 -0.2397 0.0199 53 N1 2pz -0.0230 -0.0055 0.1316 -0.2035 0.0857 0.0663 -0.0318 0.3049 -0.2426 0.1826 54 N2 1s -0.0046 0.0009 0.0206 0.0283 0.0223 0.0030 0.0172 -0.0035 0.0917 -0.0186 55 N2 2px -0.0202 0.0079 0.1220 0.1236 0.0957 0.0229 0.0697 -0.0104 0.3437 -0.0233 56 N2 2px -0.0346 0.0021 0.1951 0.1035 0.0421 0.0881 0.0521 0.0849 0.2071 0.2592 57 N2 2pz 0.0196 0.0019 -0.0871 -0.0873 -0.0419 -0.0187 -0.0653 -0.0195 -0.2331 0.0132 58 N2 2pz 0.0201 -0.0135 -0.1313 -0.0993 -0.0896 -0.0647 -0.0159 0.0040 -0.2183 -0.1696 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0091 0.0065 0.0036 0.0035 0.0027 0.0026 0.0022 0.0021 0.0020 0.0020 1 FE 1s 0.0851 -0.0029 -0.0067 -0.2337 -0.0965 -0.3439 -0.0065 0.0635 -0.5252 -0.1929 2 FE 1s 0.2823 -0.0105 -0.0258 -0.8907 -0.3974 -1.4270 -0.0309 0.2748 -2.2840 -0.8603 3 FE 1s -0.0626 0.0051 0.0133 0.4635 0.3050 1.1298 0.0368 -0.2540 2.1261 0.8755 4 FE 1s -1.2547 0.0111 0.0983 3.1779 0.4069 1.2995 0.2595 0.0556 -1.5041 -0.4449 5 FE 1s 0.6362 -0.0047 -0.0436 -1.4079 -0.1787 -0.5856 -0.1207 -0.0088 0.6069 0.0531 6 FE 1s -0.0775 0.0012 0.0027 0.0849 0.0038 0.0025 -0.0061 0.0095 -0.0974 -0.0279 7 FE 2px 0.0058 0.0713 0.0228 -0.0005 0.1211 -0.0357 0.0074 0.0213 0.0018 0.0068 8 FE 2px 0.0517 0.6615 0.2312 -0.0043 1.3290 -0.3922 0.0995 0.2617 0.0183 0.0844 9 FE 2px -0.0386 -0.5605 -0.2392 0.0055 -1.6440 0.4826 -0.1377 -0.3351 -0.0242 -0.0974 10 FE 2px -0.0632 -0.7598 0.5457 -0.0197 0.5613 -0.2068 0.5259 -0.1629 0.0634 -0.3567 11 FE 2px -0.0118 0.0954 -0.3633 0.0125 0.0620 -0.0085 -0.0097 0.0793 0.0060 0.0228 12 FE 2pz 0.0648 -0.0007 0.0008 -0.0184 0.0371 0.1225 0.0061 0.0009 -0.0699 -0.0172 13 FE 2pz 0.5704 -0.0061 0.0092 -0.1927 0.4067 1.3411 0.0772 0.0066 -0.8367 -0.2159 14 FE 2pz -0.3784 0.0011 -0.0113 0.2284 -0.5091 -1.6727 -0.1066 -0.0133 1.1465 0.2712 15 FE 2pz -0.7549 0.0149 0.0213 0.5766 0.0742 0.1725 0.0161 0.1045 -1.4431 -0.2494 16 FE 2pz 0.1732 -0.0021 -0.0093 -0.3126 0.0634 0.2834 0.0873 -0.0630 0.4196 0.1870 17 FE 3d0 0.5330 -0.0257 0.0030 0.0365 0.0330 0.1092 0.0035 -0.0093 0.0416 0.0062 18 FE 3d0 -0.8393 0.0402 -0.0047 -0.0561 -0.0583 -0.1912 0.0119 0.0212 -0.1481 -0.0154 19 FE 3d0 -0.0767 0.0101 -0.0051 -0.1906 0.0443 0.0838 -0.1698 -0.0126 0.4603 -0.1221 20 FE 3d1+ -0.0255 0.2581 0.0194 0.0061 -0.1002 0.0259 0.0363 -0.0575 0.0015 -0.0425 21 FE 3d1+ 0.0466 -0.6644 0.2625 -0.0214 0.3891 -0.0901 -0.2063 0.2710 -0.0114 0.2319 22 FE 3d1+ 0.0072 0.1186 -0.0963 0.0060 -0.2950 0.1008 -0.2077 0.0438 -0.0514 0.1152 23 FE 3d2+ -0.0078 -0.5648 -0.0630 0.0016 0.1615 -0.0457 0.0206 0.0105 0.0057 -0.0039 24 FE 3d2+ 0.0248 1.3057 -0.0168 0.0030 -0.5081 0.1405 -0.0076 -0.0965 -0.0109 -0.0430 25 FE 3d2+ -0.0113 -0.2171 0.0063 -0.0045 0.3367 -0.1125 0.1283 -0.0366 0.0167 -0.0967 26 FE 4f0 0.0191 -0.0024 0.0023 -0.0206 0.0043 -0.1065 -0.4099 0.0528 -0.1844 -0.1508 27 FE 4f1+ 0.0036 -0.0096 0.0159 -0.0023 -0.0825 0.0967 -0.2174 1.2827 0.0404 0.2518 28 FE 4f2+ -0.0039 0.0140 -0.0257 0.0065 -0.1802 0.0157 1.0519 0.4333 0.2004 -0.6297 29 FE 4f3+ -0.0035 -0.0064 -0.0074 0.0088 -0.0874 -0.0458 0.7055 -0.0896 -0.3851 1.1038 30 H1 1s 0.0420 -0.0822 0.0463 0.0845 -0.1725 0.1432 -0.1590 0.1047 0.1165 0.1742 31 H1 1s 0.0415 -0.0604 -0.0191 -0.0407 -0.1892 0.0246 -0.2036 0.2024 -0.1165 0.1364 32 H2 1s 0.1101 0.0828 -0.0401 0.1648 0.2221 0.0652 0.1460 -0.1557 0.3022 -0.0555 33 H2 1s 0.1066 0.0596 0.0152 -0.0996 0.1497 -0.1788 0.1486 -0.1720 -0.1590 -0.1687 34 O1 1s 0.2702 -0.0960 0.3186 -0.1196 0.5056 -0.5996 -0.0504 0.1332 -0.1674 0.1233 35 O1 1s 0.1459 -0.1052 0.2746 -0.1561 0.5175 -0.5640 -0.1677 0.1753 -0.3037 0.2871 36 O1 2px -0.0015 0.0542 0.0753 -0.0296 -0.0149 -0.0794 -0.1012 0.0970 -0.0101 0.1151 37 O1 2px -0.0681 0.2106 -0.1781 0.0601 0.0376 0.0614 0.3663 -0.3506 0.0604 -0.4428 38 O1 2px -0.0565 0.1091 0.1154 0.1309 -0.0313 0.2769 0.0668 -0.1694 0.1349 0.0195 39 O23 1s 0.6472 0.0600 -0.3344 -0.1918 -0.8885 -0.6686 0.0742 -0.0532 -0.3464 -0.0754 40 O23 1s 0.2963 0.0744 -0.2917 -0.2603 -0.8819 -0.6216 0.2820 -0.0941 -0.5630 -0.0857 41 O23 2px -0.0590 -0.3377 0.0314 0.0277 0.1632 0.0544 -0.0141 0.0453 -0.0043 0.0122 42 O23 2px 0.1363 0.6759 -0.0896 -0.0538 -0.3417 -0.0345 0.0857 -0.1518 -0.0063 -0.0208 43 O23 2px 0.1186 0.2275 0.2227 -0.1498 -0.1041 -0.2584 -0.1351 -0.0920 -0.1652 -0.0382 44 O23 2py -0.0066 0.2606 0.0742 0.0510 -0.0136 0.1820 -0.1093 0.0831 -0.0209 0.0528 45 O23 2py 0.1090 -0.1606 -0.1629 -0.0990 0.1059 -0.2776 0.4175 -0.3389 0.0297 -0.1687 46 O23 2py 0.1232 -0.0079 -0.0114 -0.2368 -0.2231 -0.4240 -0.0051 -0.0386 -0.2300 -0.1829 47 N1 1s 0.1247 0.0205 0.2070 0.2475 -0.0581 -0.0560 0.0027 -0.0068 -0.0118 -0.0187 48 N1 2px -0.1930 -0.0552 -0.3428 -0.3760 0.1453 0.0629 0.0060 0.0315 -0.0153 0.0023 49 N1 2px -0.1417 -0.1428 0.6338 0.8246 -0.1391 0.0064 -0.0371 0.0596 -0.3399 -0.1220 50 N1 2py -0.3363 -0.1617 -0.5717 -0.6511 0.2109 0.1242 -0.0142 0.0388 -0.0274 0.0207 51 N1 2py -0.2780 -0.4696 1.0106 1.4223 0.0296 -0.0773 0.0428 -0.0252 -0.5924 -0.3218 52 N1 2pz -0.3700 -0.1064 -0.4636 -0.5641 0.1683 0.1215 -0.0204 0.0519 -0.0881 0.0111 53 N1 2pz -0.1432 -0.3497 0.8468 1.2674 -0.0548 -0.2485 0.1096 0.0694 -0.7347 -0.1925 54 N2 1s 0.0601 -0.0266 -0.1965 0.1319 0.0307 -0.0414 -0.0106 0.0138 -0.0096 0.0030 55 N2 2px 0.1873 -0.1873 -0.6340 0.3995 0.1738 -0.1433 -0.0268 0.0565 0.0095 0.0391 56 N2 2px 0.1530 -0.4804 1.1191 -0.8765 -0.0556 0.0330 0.0889 -0.1010 0.3574 0.0903 57 N2 2pz -0.1809 0.1256 0.4394 -0.2984 -0.1009 0.1035 0.0301 -0.0503 -0.0362 -0.0429 58 N2 2pz -0.0676 0.3372 -0.7908 0.6702 -0.0332 -0.1062 -0.0497 0.0332 -0.3890 -0.0327 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1750 0.0043 0.4016 -0.0117 0.0018 -0.0413 -0.2908 0.0863 -0.0044 0.1181 2 FE 1s -0.7937 0.0195 1.8845 -0.0520 0.0099 -0.2269 -1.6104 0.4450 -0.0229 0.7154 3 FE 1s 0.8593 -0.0185 -1.9838 0.0500 -0.0122 0.3163 2.2667 -0.3268 0.0241 -1.1288 4 FE 1s -0.8874 -0.0373 0.6194 0.0436 0.0787 -0.9826 -7.3377 2.5542 -0.1121 5.6541 5 FE 1s 0.0890 0.0100 -0.2798 -0.0235 -0.0414 0.2891 2.2579 -2.0546 0.0637 -2.0765 6 FE 1s 0.0152 0.0020 0.0235 -0.0014 0.0004 0.0231 0.1481 0.0610 -0.0019 -0.0186 7 FE 2px -0.0012 0.0474 -0.0002 0.0051 0.0008 0.0001 -0.0002 0.0001 -0.0063 -0.0003 8 FE 2px -0.0159 0.6501 -0.0013 0.1521 0.0953 0.0375 -0.0048 -0.0005 -0.1632 -0.0033 9 FE 2px 0.0180 -0.9401 0.0029 -0.2657 -0.2136 -0.0063 -0.0028 0.0042 0.3325 0.0074 10 FE 2px 0.1298 0.5684 0.0131 2.0902 1.4033 -0.9122 0.1636 -0.0249 -0.1467 -0.0255 11 FE 2px -0.0050 0.1096 -0.0053 -0.1753 0.1138 0.0306 0.0152 -0.0070 -0.0443 -0.0217 12 FE 2pz 0.0015 -0.0010 -0.0155 -0.0001 0.0002 -0.0006 -0.0026 0.0056 0.0001 0.0011 13 FE 2pz 0.0109 -0.0056 -0.2142 -0.0040 0.0015 0.0152 0.0932 -0.0885 0.0001 0.1002 14 FE 2pz -0.0319 0.0079 0.3450 0.0039 -0.0027 -0.0330 -0.2091 0.0453 0.0019 -0.1454 15 FE 2pz 0.2630 -0.0013 0.0637 -0.0231 -0.0046 0.2901 2.1365 0.8013 -0.0030 -1.3616 16 FE 2pz -0.0516 -0.0068 0.0793 0.0244 0.0152 -0.2493 -1.8034 0.4565 -0.0162 0.4679 17 FE 3d0 0.0074 0.0014 0.1691 -0.0039 0.0013 0.0177 0.1326 0.1081 -0.0006 -0.0351 18 FE 3d0 -0.0463 -0.0064 -0.5272 0.0130 -0.0018 -0.0616 -0.4593 -0.3559 0.0014 0.1763 19 FE 3d0 0.0462 0.0224 0.6270 -0.0405 -0.0143 0.1572 1.1253 -0.4483 0.0257 -0.1250 20 FE 3d1+ 0.0148 0.0259 0.0022 0.3198 0.0326 -0.0243 0.0041 0.0015 0.0789 0.0009 21 FE 3d1+ -0.0786 0.0679 -0.0155 -1.5199 -0.2991 0.2910 -0.0468 -0.0059 -0.5520 -0.0042 22 FE 3d1+ -0.0538 0.5328 0.0121 0.8316 -0.8599 1.1020 -0.1911 0.0437 1.2767 0.0426 23 FE 3d2+ 0.0021 -0.0959 0.0002 -0.0928 0.0278 0.1580 -0.0255 -0.0006 -0.0322 0.0015 24 FE 3d2+ 0.0128 0.2235 0.0019 0.5603 -0.0073 -0.7388 0.1198 0.0000 0.2303 -0.0080 25 FE 3d2+ 0.0330 -0.7163 0.0083 -0.2476 1.0028 1.8699 -0.3076 0.0069 -0.4200 0.0402 26 FE 4f0 1.3069 0.0278 -0.0140 -0.0125 0.0001 -0.0226 -0.1696 -0.0827 -0.0009 0.0351 27 FE 4f1+ -0.0663 -0.3691 0.0114 0.2423 0.1135 -0.1213 0.0190 0.0007 0.0282 0.0011 28 FE 4f2+ 0.2622 0.2462 -0.0129 -0.2669 -0.1815 0.0340 -0.0070 0.0044 0.0207 0.0022 29 FE 4f3+ 0.2727 -0.0406 0.0619 0.0231 0.0029 -0.0052 -0.0396 -0.1217 0.0037 -0.0186 30 H1 1s 0.0070 0.6924 0.5937 -0.4252 0.5169 -0.0997 0.1706 -0.1140 -0.0307 0.1321 31 H1 1s 0.0361 0.4249 -0.0198 0.0621 -1.2743 0.7437 0.3138 0.5211 -1.0923 -1.5670 32 H2 1s 0.1749 -0.6699 1.2237 0.4116 -0.5202 0.1676 0.3074 -0.2226 0.0282 0.2553 33 H2 1s 0.2385 -0.4229 -0.0271 -0.0811 1.2657 -0.6149 0.8958 1.0641 1.1050 -3.0867 34 O1 1s -0.0029 -0.2667 -0.3646 -0.8658 -0.3816 0.2562 0.3324 0.2729 0.6876 0.4317 35 O1 1s 0.0446 -0.3997 -0.5907 -1.4420 -0.8084 0.4208 0.6352 0.5662 1.6533 0.8895 36 O1 2px 0.0035 0.2755 0.1282 -0.2031 -0.2942 0.2006 0.0600 0.2375 -0.2756 -0.2540 37 O1 2px -0.0684 -0.8924 -0.4468 1.0290 0.8542 -0.8324 -0.5007 -0.8206 0.8927 0.9914 38 O1 2px -0.0335 -0.2257 0.0319 0.2993 -0.3049 -0.6069 -0.9793 0.6136 0.4816 1.0438 39 O23 1s 0.0808 0.2580 -0.7216 0.8775 0.3924 -0.0798 0.7862 0.4938 -0.7072 0.8260 40 O23 1s 0.2949 0.3809 -1.1712 1.4709 0.8326 -0.0845 1.4838 1.0147 -1.6977 1.6914 41 O23 2px -0.0491 0.1734 -0.1372 -0.0727 -0.3061 -0.3070 -0.0507 -0.2392 -0.2791 0.2538 42 O23 2px 0.2367 -0.5170 0.4781 0.3536 0.6868 0.8314 0.5191 0.8295 0.8689 -0.9888 43 O23 2px 0.0332 -0.5916 -0.0157 -0.2320 -0.6283 0.5604 0.9159 -0.5749 0.2303 -0.9741 44 O23 2py -0.0989 0.2146 -0.2359 -0.1880 -0.1661 0.3737 -0.2112 -0.4106 -0.1478 0.4360 45 O23 2py 0.4650 -0.7191 0.8256 0.9699 0.5984 -1.1702 1.2692 1.4170 0.4997 -1.7162 46 O23 2py 0.1122 0.1005 -0.0461 0.4403 -0.0404 -0.5532 1.9348 -1.0508 0.4935 -1.8137 47 N1 1s -0.0131 -0.0593 -0.0292 -0.0334 -0.0032 0.0235 0.0249 -0.0582 -0.0071 -0.0985 48 N1 2px -0.0101 0.1346 0.0799 0.1340 0.2949 0.2034 -0.2131 -0.2143 -0.6790 -0.1402 49 N1 2px -0.0725 -0.0265 0.0887 -0.4052 0.0471 -0.5037 0.0003 -0.0062 -0.9142 0.0082 50 N1 2py -0.0217 0.1460 0.1340 0.0207 -0.2941 -0.4965 -0.2596 -0.3354 0.3147 -0.2099 51 N1 2py -0.0901 -0.1595 0.1667 0.2414 0.3013 0.3200 -0.2119 0.0420 0.0666 0.0747 52 N1 2pz -0.0029 0.1658 0.0593 0.0276 -0.1030 0.3848 0.4246 0.4103 0.3323 0.2309 53 N1 2pz -0.1030 -0.0712 -0.3263 -0.0425 0.2016 0.0317 0.0046 0.4649 -0.1850 0.4021 54 N2 1s -0.0105 0.0562 -0.0145 0.0313 0.0005 -0.0231 0.0165 -0.0275 0.0119 -0.0471 55 N2 2px -0.0052 0.1883 -0.0788 0.0851 -0.1043 -0.2495 0.2211 0.1999 -0.0768 0.1365 56 N2 2px 0.0850 -0.1467 -0.0934 0.0347 0.2872 0.0654 0.0722 -0.0270 -0.4027 -0.0245 57 N2 2pz 0.0166 -0.1625 0.0294 -0.0313 0.1055 -0.2848 0.2760 0.1980 -0.3431 0.1298 58 N2 2pz -0.0763 0.0482 -0.1641 0.0469 -0.1921 -0.0352 -0.0037 0.2478 0.1621 0.2230 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.0079 0.0045 0.0258 -0.1890 -0.0899 0.0170 -0.0009 -0.0001 -0.0284 0.0001 2 FE 1s 0.0426 0.0268 0.1662 -1.2277 -0.6693 -0.0986 0.0081 0.0002 0.0618 0.0003 3 FE 1s -0.0544 -0.0394 -0.2807 2.1365 1.1112 0.1010 -0.0105 0.0003 -0.0929 -0.0002 4 FE 1s 0.1596 0.1644 0.3606 -2.5427 0.2439 0.7311 -0.0072 -0.0023 -0.9705 0.0069 5 FE 1s -0.0568 -0.0679 0.0075 -0.3652 0.0922 2.0093 -0.0780 -0.0095 -1.9056 -0.0132 6 FE 1s -0.0013 0.0010 -0.0011 0.0245 -0.1323 -0.9159 0.0371 0.0073 0.6131 0.0039 7 FE 2px 0.0020 0.0073 0.0164 0.0013 0.0001 0.0006 -0.0077 -0.0739 -0.0035 -0.0601 8 FE 2px 0.2071 -0.0438 -0.1594 -0.0172 -0.0001 0.0038 0.0147 0.0177 -0.0020 -0.0101 9 FE 2px -0.4219 0.0231 0.3485 0.0385 0.0031 -0.0068 -0.0351 -0.1075 0.0004 -0.0586 10 FE 2px 1.1852 0.5103 -0.5518 -0.0677 -0.0131 0.0340 0.5089 0.3842 0.0152 -0.4234 11 FE 2px 1.2519 0.2741 0.5596 0.0621 0.0048 -0.0278 -0.8161 0.2933 -0.0220 0.3367 12 FE 2pz -0.0001 0.0002 0.0011 -0.0058 0.0036 0.1303 -0.0069 -0.0022 -0.1307 -0.0019 13 FE 2pz -0.0003 0.0026 -0.0232 0.2062 0.0599 -0.1032 0.0031 -0.0003 -0.0079 -0.0008 14 FE 2pz 0.0013 -0.0032 0.0722 -0.6210 -0.2243 0.3562 -0.0141 -0.0021 -0.1300 -0.0001 15 FE 2pz -0.0376 -0.0322 -0.3515 2.9631 0.3189 -2.0335 0.0858 0.0167 1.2028 0.0003 16 FE 2pz 0.0239 0.0179 -0.0696 0.6025 1.1292 2.4979 -0.1273 -0.0336 -1.0129 -0.0140 17 FE 3d0 -0.0011 -0.0011 0.0054 -0.0359 -0.1310 0.0221 -0.0003 0.0002 -0.0195 -0.0001 18 FE 3d0 0.0047 0.0047 -0.0295 0.1869 0.7156 -0.1343 0.0026 0.0011 0.0739 0.0016 19 FE 3d0 -0.0153 -0.0115 0.2619 -1.6936 -4.9398 1.2720 -0.0468 -0.0305 0.0123 -0.0267 20 FE 3d1+ -0.1101 0.0335 -0.0168 -0.0027 -0.0017 -0.0014 -0.0367 0.0186 -0.0007 -0.0047 21 FE 3d1+ 0.4525 -0.2024 0.0059 0.0045 0.0070 0.0074 0.1924 -0.1347 0.0026 0.0613 22 FE 3d1+ -1.6986 -1.5402 -0.1411 -0.0208 -0.0021 0.0121 0.0889 0.6658 0.0100 -0.1165 23 FE 3d2+ -0.1358 -0.0755 -0.0900 -0.0097 -0.0001 -0.0002 0.0090 -0.0384 -0.0001 0.0002 24 FE 3d2+ 0.5639 0.4537 0.5150 0.0569 0.0037 -0.0004 -0.0643 0.2010 0.0006 -0.0518 25 FE 3d2+ -1.5934 -2.0355 -3.1722 -0.3662 -0.0520 0.0303 0.4362 0.0817 0.0028 1.2867 26 FE 4f0 0.0017 0.0017 0.0155 -0.1349 0.0101 0.0260 -0.0015 -0.0016 -0.0085 0.0005 27 FE 4f1+ -0.0068 0.0255 -0.0240 -0.0010 -0.0005 0.0013 0.0282 0.0160 0.0006 -0.0007 28 FE 4f2+ -0.0627 -0.0499 0.0255 0.0029 -0.0002 0.0021 0.0199 0.0158 0.0001 -0.0129 29 FE 4f3+ 0.0001 -0.0007 0.0171 -0.1483 -0.0597 0.0138 -0.0011 -0.0004 0.0038 -0.0003 30 H1 1s -0.1540 -0.0911 -0.3812 0.2020 0.3446 0.0112 0.3426 -0.2253 -0.1334 -0.3620 31 H1 1s 0.7408 -0.0880 0.1002 0.2712 -0.0847 -0.6991 -1.4269 0.9432 0.7585 2.0769 32 H2 1s 0.1531 0.0892 0.2782 0.5208 0.6945 -0.0212 -0.3344 0.2318 -0.2774 0.3635 33 H2 1s -0.7995 0.0170 -0.2042 0.5000 -0.1423 -1.2334 1.4710 -0.9406 1.5735 -2.0722 34 O1 1s -0.3798 -0.2422 0.6269 0.9142 -0.0695 0.0913 0.0209 -0.0154 0.0141 -0.2468 35 O1 1s -1.0172 -0.5350 1.4574 2.0877 0.1232 0.2076 0.2539 -0.1560 -0.0634 -1.0006 36 O1 2px 0.0538 -0.1081 -0.1355 0.2159 0.1145 -0.0517 0.0376 -0.0083 0.0120 0.0171 37 O1 2px -0.0847 0.5149 0.5370 -1.2571 -0.7132 0.3596 -0.0663 0.0027 -0.1429 -0.2328 38 O1 2px -0.6068 0.1423 0.3017 -0.1647 -0.3117 1.0539 1.7308 -0.9652 -0.7580 -2.4926 39 O23 1s 0.3805 0.2545 -0.8974 1.5745 -0.1892 0.1904 -0.0303 0.0092 0.0230 0.2412 40 O23 1s 1.0182 0.5613 -2.0898 3.5896 0.1294 0.4094 -0.2721 0.1445 -0.1489 0.9882 41 O23 2px -0.2030 0.2708 -0.1926 -0.2517 -0.1194 0.0524 -0.0340 -0.0135 -0.0124 0.0330 42 O23 2px 0.3919 -0.8665 0.4205 1.3604 0.7258 -0.3526 0.2193 0.1076 0.1474 -0.1872 43 O23 2px -3.3715 -0.6792 -2.3669 -0.0658 0.2969 -0.9485 1.1777 -0.8763 0.8048 -0.8312 44 O23 2py 0.1891 -0.2677 0.0544 -0.3941 -0.1985 0.0977 0.0558 -0.0042 -0.0196 0.0000 45 O23 2py -0.3776 1.0329 -0.1909 2.2594 1.2350 -0.6434 -0.1574 -0.0442 0.2446 -0.1557 46 O23 2py 1.1613 0.4660 1.5803 0.5270 0.6049 -1.6522 1.4317 -0.5778 1.3889 -2.3811 47 N1 1s -0.0019 0.0000 0.0763 -0.0349 0.0828 1.1151 0.4660 -0.8435 1.0214 0.7144 48 N1 2px -0.6654 0.1119 0.8932 0.3745 -0.1350 0.1087 0.4842 0.5587 0.0131 0.1735 49 N1 2px 0.0998 1.0038 1.2413 0.0574 -0.7081 -0.1229 -0.6995 -0.9816 0.1341 -0.4168 50 N1 2py 0.3387 -0.4866 -0.2704 0.4549 -0.2666 0.0845 -0.5342 -0.6376 -0.0069 -0.0072 51 N1 2py -0.2000 -1.2367 -1.1024 -0.2801 -1.2715 -0.0479 1.0477 0.8635 0.2819 0.2407 52 N1 2pz 0.0666 0.5258 -0.1087 -0.6043 0.5367 0.2493 0.4323 0.1955 0.5037 0.1071 53 N1 2pz 0.1825 0.7500 -0.2439 -0.2671 1.5684 -1.3708 -0.4228 -0.4624 -0.5028 -0.1699 54 N2 1s -0.0006 -0.0045 -0.0707 -0.0291 0.0376 0.5332 -0.5750 0.8043 0.5151 -0.7043 55 N2 2px -0.0409 -0.3599 0.2993 -0.2441 0.1528 -0.0876 -0.2126 -0.2737 -0.0129 0.0742 56 N2 2px -0.1271 -0.5755 -0.4033 0.0391 0.7205 0.0975 0.5434 0.2680 -0.1294 0.0193 57 N2 2pz -0.0706 -0.5225 0.1961 -0.2731 0.2670 0.0820 -0.4696 -0.2168 0.2364 -0.1143 58 N2 2pz -0.1671 -0.7344 0.2490 -0.0947 0.7919 -0.6360 0.5422 0.5220 -0.2284 0.2065 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0402 0.0011 -0.0770 -0.0011 -0.0050 -0.0012 2.4264 -0.1118 2 FE 1s 0.1273 -0.0002 0.0261 -0.0101 -0.0586 0.0004 2.4877 -0.1284 3 FE 1s -0.3224 0.0016 -0.1421 0.0176 0.1009 -0.0024 -1.5562 0.1048 4 FE 1s 2.2509 -0.0261 1.9219 -0.0373 -0.1786 0.0124 1.3374 -0.2649 5 FE 1s -0.9650 -0.0118 0.7903 -0.0829 -0.4832 0.0091 -0.5323 -1.8912 6 FE 1s 0.2117 0.0030 -0.2835 0.0292 0.1719 0.0003 0.1241 1.9257 7 FE 2px 0.0004 -0.1110 0.0013 1.7102 -0.2621 0.3179 0.0004 -0.0004 8 FE 2px 0.0000 -0.0241 0.0015 1.1648 -0.1784 0.2296 0.0002 -0.0003 9 FE 2px 0.0009 -0.0975 -0.0024 -0.6741 0.1028 -0.1505 -0.0001 0.0002 10 FE 2px -0.0032 0.5885 0.0026 0.0135 0.0135 1.4389 0.0007 -0.0032 11 FE 2px 0.0050 0.2577 0.0171 0.7489 -0.1522 -3.7489 -0.0016 0.0111 12 FE 2pz -0.0183 -0.0036 0.0461 0.2684 1.7370 -0.0160 -0.0162 0.0013 13 FE 2pz -0.0315 -0.0020 0.0114 0.1873 1.2091 -0.0117 -0.0319 -0.0015 14 FE 2pz 0.0810 0.0002 0.0284 -0.1166 -0.7463 0.0086 0.0712 0.0054 15 FE 2pz -0.7365 0.0115 -0.5257 0.1031 0.6046 -0.0176 -0.3167 -0.1827 16 FE 2pz -2.2348 0.0158 -1.1540 -0.0546 -0.3341 0.0046 -0.1737 0.2178 17 FE 3d0 0.0045 -0.0002 0.0091 0.0000 0.0012 0.0001 -0.0005 0.0011 18 FE 3d0 0.0225 0.0015 -0.1223 0.0066 0.0366 -0.0014 -0.0250 0.0133 19 FE 3d0 -1.5706 -0.0168 2.2709 -0.0639 -0.3528 0.0114 0.2580 -0.3494 20 FE 3d1+ 0.0003 0.0038 0.0002 -0.0042 0.0005 -0.0074 0.0000 0.0000 21 FE 3d1+ -0.0013 -0.0434 -0.0009 0.0488 -0.0071 0.0215 0.0002 0.0000 22 FE 3d1+ 0.0005 -0.1405 -0.0026 -0.1133 0.0218 0.4294 0.0000 -0.0015 23 FE 3d2+ 0.0000 0.0019 -0.0001 0.0006 -0.0001 -0.0001 -0.0001 -0.0001 24 FE 3d2+ -0.0001 -0.0278 0.0005 -0.0255 0.0038 0.0106 0.0002 0.0002 25 FE 3d2+ -0.0066 1.0435 0.0139 0.4253 -0.0714 -0.9932 -0.0012 0.0033 26 FE 4f0 0.0000 -0.0008 0.0001 -0.0016 -0.0058 0.0005 0.0085 0.0031 27 FE 4f1+ -0.0006 -0.0049 0.0002 -0.0018 -0.0007 0.0027 0.0000 0.0000 28 FE 4f2+ 0.0007 -0.0033 -0.0001 0.0034 0.0001 -0.0070 0.0000 0.0001 29 FE 4f3+ -0.0131 0.0009 -0.0007 0.0006 -0.0040 -0.0005 0.0065 0.0027 30 H1 1s 0.1451 0.1348 0.1966 0.0148 -0.0171 0.0338 -0.0042 -0.0015 31 H1 1s -0.6918 -0.6413 -1.3767 0.3097 0.1079 -0.8577 -0.1404 0.0795 32 H2 1s 0.2817 -0.1438 0.3947 -0.0228 -0.0278 -0.0318 -0.0088 -0.0035 33 H2 1s -1.3359 0.6966 -2.7714 -0.2183 0.3720 0.8333 -0.2777 0.1558 34 O1 1s -0.1667 -0.1931 0.1470 -0.0694 0.0135 0.1340 -0.0489 0.0295 35 O1 1s -0.3019 -0.5099 0.5321 -0.2867 0.0866 0.4928 -0.1392 0.0627 36 O1 2px -0.0191 -0.0080 -0.0160 0.0329 -0.0085 -0.0051 -0.0157 -0.0052 37 O1 2px 0.1657 0.1185 0.2439 -0.1358 -0.0480 0.1072 0.1561 0.0193 38 O1 2px 0.3352 0.3257 1.5202 -0.7285 -0.0958 2.7613 0.1813 -0.3036 39 O23 1s -0.3408 0.1906 0.3030 0.0709 -0.0075 -0.1352 -0.0984 0.0604 40 O23 1s -0.6290 0.4964 1.0943 0.3041 0.0281 -0.4944 -0.2802 0.1300 41 O23 2px 0.0187 0.0146 0.0161 0.0094 0.0023 0.0415 0.0157 0.0051 42 O23 2px -0.1626 -0.0358 -0.2434 -0.0058 0.0686 -0.2520 -0.1561 -0.0186 43 O23 2px -0.3137 0.9504 -1.5456 -0.5599 0.3513 2.8728 -0.1782 0.2890 44 O23 2py 0.0327 -0.0184 0.0277 0.0331 0.0004 -0.0288 0.0272 0.0091 45 O23 2py -0.2821 0.1683 -0.4214 -0.1080 0.1403 0.2575 -0.2704 -0.0342 46 O23 2py -0.5429 -0.1087 -2.6756 -0.3718 0.4782 1.4971 -0.3085 0.5108 47 N1 1s 0.6624 0.0739 0.0538 0.0068 -0.0383 -0.1503 0.0217 0.1618 48 N1 2px 0.2498 0.9057 -0.1068 0.1186 -0.0041 -0.1701 0.0057 0.0474 49 N1 2px -0.5740 -2.2454 0.4589 -0.5165 0.0797 1.1741 0.0658 -0.2902 50 N1 2py 0.4354 -0.1163 -0.2053 -0.0295 0.0276 0.0544 0.0096 0.0785 51 N1 2py -1.0000 0.4839 0.8496 0.1572 -0.0312 -0.0333 0.1132 -0.4906 52 N1 2pz -0.7222 -0.4268 0.3317 0.0199 0.0038 -0.1222 0.0072 0.0375 53 N1 2pz 2.6395 0.8984 -1.2769 -0.0577 0.1927 0.6928 0.0476 -0.1797 54 N2 1s 0.3356 -0.0749 0.0258 -0.0151 -0.0150 0.1533 0.0108 0.0800 55 N2 2px -0.2465 0.3521 0.1210 0.0272 -0.0182 -0.0386 -0.0058 -0.0457 56 N2 2px 0.5650 -0.6988 -0.4958 -0.1177 0.0296 0.5606 -0.0648 0.2822 57 N2 2pz -0.3545 0.4277 0.1713 -0.0181 0.0079 0.1214 0.0033 0.0181 58 N2 2pz 1.3100 -0.8955 -0.6475 0.1036 0.0656 -0.6990 0.0239 -0.0870 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9913 1.9892 1.9851 1.9786 1.9780 1.9736 1.0140 0.9753 0.0201 0.0176 1 FE 2py 0.0625 -0.1141 -0.0885 0.0144 0.0005 0.0213 0.0009 0.0024 -0.0277 0.0047 2 FE 2py 0.4099 -0.7547 -0.5935 0.0980 0.0038 0.1468 0.0070 0.0172 -0.2254 0.0400 3 FE 2py 0.2248 -0.3733 -0.3396 0.0336 0.0005 0.0605 -0.0107 -0.0067 0.0820 0.0027 4 FE 2py 0.0676 -0.0461 0.1148 -0.0238 -0.0016 -0.0543 0.0158 -0.0067 0.3392 -0.1325 5 FE 2py 0.0349 -0.1455 0.2640 0.0526 0.0050 0.0122 0.0526 0.0464 -0.0831 0.0064 6 FE 3d2- -0.0134 -0.0344 0.0390 -0.0658 -0.0043 0.0643 -1.2172 0.3602 -0.1843 -0.0099 7 FE 3d2- -0.0071 -0.0383 0.0499 -0.0503 -0.0030 0.0357 -0.3203 0.0995 0.1886 -0.0258 8 FE 3d2- 0.0155 -0.1063 0.1932 0.0356 0.0041 0.0605 0.0909 0.0672 -0.0445 0.0685 9 FE 3d1- -0.0345 -0.0467 0.0605 0.0609 0.0063 0.1150 -0.3816 -1.2162 0.1495 0.0792 10 FE 3d1- -0.0230 -0.0593 0.0834 0.0502 0.0051 0.0620 -0.0925 -0.3128 -0.1064 -0.1469 11 FE 3d1- 0.0223 -0.0934 0.1724 0.0474 0.0042 0.0386 0.0602 0.0695 -0.1602 0.0560 12 FE 4f3- -0.0010 0.0016 0.0017 0.0002 -0.0035 -0.0001 0.0001 0.0001 -0.0025 0.0001 13 FE 4f2- 0.0011 0.0015 0.0022 0.0033 0.0001 -0.0031 -0.0012 -0.0003 -0.0123 -0.0015 14 FE 4f1- 0.0015 0.0000 0.0003 -0.0009 -0.0001 -0.0032 -0.0004 0.0000 0.0039 0.0008 15 H2 1s -0.1127 -0.1179 0.0197 -0.0110 -0.0056 -0.3420 -0.0346 -0.0465 0.0195 -0.5852 16 H2 1s -0.0263 0.0661 -0.1542 -0.0188 -0.0043 -0.1558 -0.0699 -0.0673 0.0830 -0.6971 17 O1 2py 0.0328 -0.0207 0.0135 -0.4416 -0.3895 0.0458 0.0485 -0.0611 -0.6636 -0.1251 18 O1 2py 0.0235 -0.0104 -0.0048 -0.3687 -0.3284 0.0412 0.0417 -0.0597 0.3976 0.0963 19 O1 2py -0.0174 0.0859 -0.1613 -0.0940 -0.0931 -0.0055 -0.0378 -0.0432 0.1918 0.0405 20 O23 1s 0.5510 0.2991 0.0548 0.0440 0.0035 -0.0665 -0.0804 -0.0699 -0.2082 -0.3863 21 O23 1s -0.6708 -0.2762 -0.1978 -0.1248 -0.0100 0.1382 0.1256 0.0949 0.1242 0.2521 22 O23 2px -0.0415 0.0669 -0.0323 0.4581 -0.5829 0.3199 0.0038 0.1035 0.7412 -0.4564 23 O23 2px -0.0520 0.0577 -0.0481 0.3786 -0.4929 0.2613 0.0130 0.1048 -0.3880 0.0448 24 O23 2px 0.0044 -0.0045 0.0294 0.0878 -0.1416 0.0519 0.0299 0.0357 -0.1818 -0.0181 25 O23 2py -0.0093 0.0686 -0.0414 -0.2440 0.3486 0.6185 0.1026 0.0578 -0.0387 -1.0464 26 O23 2py -0.0444 0.0740 -0.1033 -0.2117 0.2925 0.5107 0.1057 0.0626 0.1176 0.2749 27 O23 2py -0.0290 0.1625 -0.2749 -0.0748 0.0805 0.0744 -0.0241 -0.0243 0.0635 0.0541 28 N1 1s 0.0225 -0.0938 0.1660 0.0244 0.0028 0.0250 0.0215 0.0236 -0.0464 -0.0054 29 N1 2px -0.0580 0.2337 -0.4258 -0.0611 -0.0118 -0.0614 -0.0723 -0.0631 0.1049 0.0048 30 N1 2px -0.0565 0.2431 -0.4402 -0.0540 -0.0040 -0.0723 -0.1039 -0.1013 0.0683 -0.0637 31 N1 2py -0.0980 0.3991 -0.7263 -0.1010 -0.0091 -0.1069 -0.1160 -0.1178 0.1685 0.0012 32 N1 2py -0.1332 0.4876 -0.8961 -0.1179 -0.0154 -0.1183 -0.2003 -0.1881 0.1343 -0.0774 33 N1 2pz -0.0833 0.3326 -0.6052 -0.0731 -0.0090 -0.0882 -0.0943 -0.0997 0.1039 -0.0034 34 N1 2pz -0.0910 0.3622 -0.6626 -0.1143 -0.0120 -0.0926 -0.1533 -0.1429 0.2044 -0.0643 35 N2 2py 0.0012 -0.0026 0.0053 0.0030 -0.0025 -0.0003 0.0046 -0.0043 -0.0065 -0.0036 36 N2 2py -0.0180 0.0339 -0.0676 -0.0126 0.0005 0.0035 -0.0101 -0.0064 0.0075 0.0167 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0129 0.0100 0.0077 0.0057 0.0036 0.0027 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0004 0.0707 -0.0403 0.0531 0.0233 -0.1270 -0.0056 -0.0144 0.0102 0.0482 2 FE 2py -0.0038 0.6202 -0.3621 0.5025 0.2357 -1.3956 -0.0821 -0.1804 0.1247 0.6676 3 FE 2py 0.0027 -0.3884 0.2947 -0.4401 -0.2415 1.7240 0.1135 0.2277 -0.1760 -0.9620 4 FE 2py 0.0039 -0.8606 0.4945 -0.5193 0.5438 -0.5627 -0.5707 0.2946 0.1595 0.6286 5 FE 2py -0.0003 -0.1139 -0.2176 0.0108 -0.3673 -0.0700 0.0207 -0.0545 0.0505 0.0979 6 FE 3d2- 0.0009 -0.4022 -0.0405 0.6590 0.1061 0.1714 0.0326 -0.0078 -0.0029 0.1015 7 FE 3d2- -0.0012 0.6350 0.2239 -1.4503 -0.0763 -0.5423 -0.0198 -0.0510 0.0208 -0.2439 8 FE 3d2- -0.0026 0.2459 -0.2767 0.0832 0.0075 0.3374 0.1519 -0.0821 -0.0057 0.6995 9 FE 3d1- -0.0005 -0.1209 -0.7338 -0.1134 -0.0066 0.1063 -0.0523 0.0562 -0.0083 0.0338 10 FE 3d1- 0.0011 0.2251 1.5076 0.0462 0.3025 -0.4282 0.2660 -0.2770 0.0297 0.0226 11 FE 3d1- -0.0001 0.0388 -0.0469 0.1208 -0.0872 0.3290 0.2544 -0.1237 -0.0263 0.5690 12 FE 4f3- -0.0220 0.0081 -0.0072 0.0088 0.0087 -0.1103 0.7315 1.0510 0.5847 0.0233 13 FE 4f2- -0.0016 -0.0077 -0.0050 -0.0176 0.0216 -0.1684 0.9567 -0.1488 -0.9420 -0.2051 14 FE 4f1- -0.0005 -0.0043 -0.0248 -0.0180 0.0178 -0.0047 0.5433 -0.8439 0.8621 -0.4079 15 H2 1s 0.0011 0.1171 0.0409 0.2179 -0.0550 -0.3333 -0.3472 0.2779 -0.0601 -1.1539 16 H2 1s 0.0015 0.1097 0.0368 0.1436 0.0324 -0.2969 -0.4259 0.3521 -0.1124 -0.7178 17 O1 2py 0.5378 -0.1823 -0.0436 -0.2696 -0.0182 -0.0898 -0.0252 0.0147 0.0072 0.0238 18 O1 2py -0.5076 0.1979 0.1131 0.4786 0.0306 0.2100 0.0935 -0.0456 -0.0091 -0.0500 19 O1 2py -0.3251 0.1440 0.1608 0.1929 0.1188 0.0010 0.0276 -0.0495 -0.0998 -0.3171 20 O23 1s -0.0009 0.9952 0.1914 0.2477 -0.5384 1.1612 -0.0924 0.1707 0.0556 0.4908 21 O23 1s 0.0013 0.0824 -0.0759 0.1807 -0.4697 1.1788 -0.3619 0.3178 0.1660 0.7378 22 O23 2px 0.9347 -0.0058 -0.1210 0.2070 0.0790 0.0588 0.1436 -0.0971 0.0144 0.2105 23 O23 2px -0.8807 -0.0935 -0.1675 -0.2248 -0.1727 -0.1612 -0.5015 0.3929 -0.0445 -0.6932 24 O23 2px -0.5641 0.0327 -0.1212 -0.0607 0.0025 0.1121 -0.1494 0.0132 -0.0590 0.0950 25 O23 2py -0.5364 -0.3832 -0.2917 -0.1800 0.0978 -0.0725 0.1730 -0.1671 0.0252 0.4107 26 O23 2py 0.5078 0.2425 -0.0696 0.5668 -0.2349 0.1385 -0.6678 0.5979 -0.0937 -1.2986 27 O23 2py 0.3253 0.3541 0.1091 0.2843 0.2455 0.1644 -0.0127 0.2035 -0.1407 -0.4654 28 N1 1s -0.0004 0.0750 -0.0609 -0.0042 0.3450 0.0669 -0.0184 0.0198 -0.0067 -0.1014 29 N1 2px -0.0178 -0.0913 0.1505 -0.0884 -0.5538 -0.1663 0.0326 -0.0385 0.0099 0.1429 30 N1 2px 0.0118 -0.0864 0.4596 -0.3093 0.9702 -0.0232 -0.0660 0.1338 0.0058 -0.1383 31 N1 2py 0.0122 -0.2199 0.3161 -0.0681 -0.9673 -0.3104 0.0435 -0.0727 0.0332 0.3004 32 N1 2py -0.0055 0.1669 0.6956 -0.4823 1.7187 0.1102 -0.1128 0.0546 -0.0290 -0.2128 33 N1 2pz 0.0012 -0.1798 0.2699 -0.0422 -0.7709 -0.2154 0.0674 -0.0835 0.0340 0.2851 34 N1 2pz 0.0005 0.0725 0.5420 -0.4423 1.3932 -0.0258 -0.1260 0.0486 0.0579 -0.1026 35 N2 2py -0.0105 -0.0310 0.0282 0.0420 -0.0031 -0.0111 -0.0041 -0.0007 0.0094 0.0274 36 N2 2py 0.0051 0.1596 -0.0504 0.0275 0.0247 0.0661 0.0597 -0.0081 0.0267 0.0168 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0039 0.0009 0.0004 -0.0007 0.0060 -0.0003 0.0052 0.0045 0.0175 0.0006 2 FE 2py -0.1291 0.0932 0.0548 -0.0161 0.1468 -0.0031 -0.1690 0.1569 -0.1361 0.0127 3 FE 2py 0.2361 -0.2162 -0.0429 0.0320 -0.3000 0.0065 0.2956 -0.3687 0.2967 -0.0225 4 FE 2py -2.1135 1.4933 -0.7230 0.0092 0.0635 -0.0250 -0.3333 1.2830 -0.4185 0.4484 5 FE 2py 0.1401 0.1366 0.1273 0.0212 -0.0523 -0.0333 -0.5109 1.0974 0.7603 -0.8119 6 FE 3d2- -0.0775 -0.0088 -0.1472 0.0069 -0.0404 -0.0048 -0.0174 0.1447 0.1094 -0.0121 7 FE 3d2- 0.5523 -0.0679 0.6776 -0.0420 0.2701 0.0219 -0.0453 -0.6614 -0.6067 0.0778 8 FE 3d2- -0.3492 -0.8032 -1.7399 0.0951 -0.5674 -0.0837 0.7878 2.1541 3.5265 -0.3763 9 FE 3d1- -0.3310 0.0261 -0.0219 0.0076 -0.0696 0.0024 0.0918 -0.0707 -0.0307 -0.0381 10 FE 3d1- 1.5504 -0.2954 0.2726 -0.0599 0.5120 -0.0090 -0.4420 0.2752 0.0739 0.2079 11 FE 3d1- -0.7472 -0.9667 0.9511 0.1040 -1.1223 0.0519 -0.1441 -2.3755 -0.4792 -0.0175 12 FE 4f3- 0.0230 -0.0025 -0.0004 0.0077 0.0023 -0.0610 0.0002 -0.0001 -0.0009 0.0003 13 FE 4f2- -0.2648 0.1850 -0.0140 -0.0021 0.0158 -0.0002 0.0030 0.0764 -0.0212 -0.0178 14 FE 4f1- -0.2396 0.1171 -0.1136 0.0037 -0.0271 -0.0002 0.0216 0.0150 -0.0253 0.0251 15 H2 1s -0.7835 -0.8883 0.2222 0.0113 -0.0739 -0.0142 0.0004 0.2086 0.6389 -0.6059 16 H2 1s 0.1085 2.2428 -1.2059 0.2042 -1.7948 0.0344 0.9339 -1.0557 -0.4706 2.5748 17 O1 2py -0.0275 -0.0956 -0.2783 0.1633 0.1268 -0.1724 0.2453 0.0377 -0.1144 -0.0332 18 O1 2py 0.1328 0.1384 0.7819 -0.3958 -0.3550 0.4727 -0.7168 -0.2847 0.2493 0.1466 19 O1 2py 0.3044 -0.3928 0.2540 0.7791 0.2883 -1.1865 0.7618 -1.7083 -1.9449 0.1692 20 O23 1s -1.4903 0.6927 -0.2572 -0.1243 1.1534 -0.0083 -0.1651 0.9971 -1.1318 -0.0428 21 O23 1s -2.5055 1.4568 -0.3419 -0.2973 2.7556 -0.0245 -0.5640 2.4767 -2.5969 -0.4608 22 O23 2px 0.2113 -0.1813 0.3925 0.2841 0.1777 -0.3016 -0.3212 -0.0355 0.0131 0.0607 23 O23 2px -1.0516 0.6602 -1.2760 -0.6722 -0.5860 0.8133 1.0417 0.3857 0.0988 -0.1771 24 O23 2px -0.5139 0.1036 -0.6562 1.5041 -0.3783 -2.2026 -0.2033 0.9634 1.7983 1.4369 25 O23 2py 0.3091 -0.5077 0.1188 -0.2304 0.4339 0.1734 -0.0754 0.0479 -0.1962 0.0385 26 O23 2py -1.5534 1.4287 -0.6333 0.6081 -1.4128 -0.4760 0.3940 0.0081 0.6433 -0.0102 27 O23 2py -0.2802 -0.6336 -0.6556 -0.7767 -0.6917 1.2864 1.1182 -1.5246 -0.7072 2.7921 28 N1 1s 0.0551 0.0006 0.0427 -0.0051 0.0199 -0.0018 0.0139 -0.0166 0.1240 1.1241 29 N1 2px -0.0327 -0.2758 -0.4518 0.8403 -0.2393 0.7130 -0.6122 0.0406 -0.1606 -0.4273 30 N1 2px -0.2250 0.2584 0.3287 0.4453 0.0156 0.8434 -0.9043 -0.7895 -1.2549 0.8843 31 N1 2py -0.1585 -0.0242 -0.3053 -0.5000 0.2880 -0.4056 -0.1797 -0.5415 0.6238 -0.1098 32 N1 2py 0.1099 0.4166 -0.0918 -0.3641 0.8191 -0.4617 -0.2911 -0.3238 -0.1432 0.5034 33 N1 2pz -0.0413 -0.2048 0.5581 0.0672 -0.5909 -0.0132 0.6834 0.6035 -0.2694 0.7517 34 N1 2pz 0.0738 0.3528 0.0967 -0.0265 0.2650 -0.0174 0.8183 1.0682 -0.3330 -0.7835 35 N2 2py -0.0507 0.2194 0.2443 0.4033 0.5067 0.4242 0.4367 -0.2847 0.4581 0.3421 36 N2 2py 0.2509 -0.0269 -0.3246 0.2141 0.4803 0.4564 0.6342 0.5481 1.0244 -0.5530 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0735 -0.0035 0.0605 0.1069 1.7317 0.3112 2 FE 2py -0.0209 -0.0009 0.0101 0.0216 1.1795 0.2254 3 FE 2py 0.1126 -0.0015 0.0594 0.0984 -0.6824 -0.1494 4 FE 2py -0.4481 -0.0185 0.4192 -0.5780 0.0122 1.4531 5 FE 2py -0.2232 0.0047 -0.3403 -0.2858 0.7484 -3.7434 6 FE 3d2- -0.0378 0.0003 -0.0011 0.0020 -0.0006 0.0011 7 FE 3d2- 0.1990 0.0004 -0.0459 -0.0282 0.0267 -0.0173 8 FE 3d2- 0.0792 -0.0326 1.2651 1.0459 -0.4289 1.0170 9 FE 3d1- -0.0132 0.0004 0.0051 -0.0033 -0.0045 -0.0069 10 FE 3d1- 0.1065 -0.0007 -0.0599 0.0404 0.0504 0.0194 11 FE 3d1- -0.6433 0.0053 0.1159 0.1531 -0.1126 0.4223 12 FE 4f3- -0.0001 0.0387 0.0003 -0.0007 -0.0015 -0.0005 13 FE 4f2- 0.0181 0.0008 -0.0129 -0.0041 -0.0033 0.0067 14 FE 4f1- -0.0185 0.0000 0.0008 0.0030 -0.0033 0.0038 15 H2 1s -0.3173 0.0334 -0.6396 0.2432 -0.0307 -0.0575 16 H2 1s 1.2899 -0.1694 3.6428 -1.1540 -0.4890 1.4862 17 O1 2py 0.0104 -0.0076 -0.0174 -0.0121 -0.0049 0.0287 18 O1 2py -0.0861 -0.0196 0.0514 0.0644 0.0284 -0.2002 19 O1 2py 0.2891 0.4087 -0.2498 -0.4964 -0.1709 0.9883 20 O23 1s -0.0107 0.0109 -0.4227 -0.3340 0.1200 -0.2307 21 O23 1s -0.1875 0.0558 -1.7289 -0.8776 0.5063 -0.8531 22 O23 2px -0.0050 -0.0156 0.0006 0.0174 0.0331 -0.0288 23 O23 2px 0.0705 -0.0319 0.1522 -0.1598 -0.1326 0.2659 24 O23 2px 0.3774 0.5890 2.4312 0.1323 -0.4485 1.5371 25 O23 2py 0.0127 0.0099 -0.0318 0.0058 0.0477 0.0074 26 O23 2py -0.0502 0.0008 0.3694 -0.1488 -0.1727 0.0599 27 O23 2py 1.2231 -0.5505 3.6266 -0.7515 -1.1229 4.6486 28 N1 1s 1.2985 0.0202 -1.1912 -0.1465 0.0225 -0.2709 29 N1 2px 0.7034 1.0119 0.0450 0.1129 -0.0311 0.0471 30 N1 2px -0.9806 -1.7759 -0.3041 -0.4778 0.1566 -0.0236 31 N1 2py 0.1828 -0.5812 -0.1788 -0.7716 0.0752 -0.1006 32 N1 2py -0.0680 1.0280 0.1588 1.6857 -0.3241 1.1205 33 N1 2pz -0.4531 0.0007 -0.1838 0.7348 0.0345 -0.2135 34 N1 2pz 0.9663 -0.0062 0.3238 -1.5393 -0.1575 1.2149 35 N2 2py -0.5095 0.5813 -0.0665 -0.4910 0.0672 -0.0972 36 N2 2py 0.8029 -1.0223 0.2334 1.2707 -0.3029 0.5937 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9905 1.9893 1.9854 1.9852 1.9736 1.9715 1.8113 1.0091 0.8586 1 FE 1s -0.5928 0.0256 -0.0725 -0.1232 0.0568 -0.1011 -0.0055 -0.0001 -0.0005 0.0060 2 FE 1s -1.0472 0.0473 -0.1358 -0.2388 0.1107 -0.2026 -0.0109 0.0001 -0.0010 0.0097 3 FE 1s -0.6849 0.0383 -0.1110 -0.1887 0.0867 -0.1748 -0.0098 -0.0010 -0.0018 0.0299 4 FE 1s -0.0336 0.0349 -0.0990 -0.1226 0.0563 0.5215 0.0283 0.0034 0.0097 -0.1569 5 FE 1s -0.0375 -0.1564 0.4553 0.6269 -0.2771 -0.8935 -0.0384 -0.0005 -0.0042 0.0878 6 FE 1s 0.0165 0.0162 -0.0514 -0.1005 0.0476 0.0133 0.0013 0.0003 0.0003 -0.0079 7 FE 2px -0.0002 -0.1256 -0.0498 -0.0293 -0.0739 0.0011 -0.0282 -0.0002 0.0024 0.0001 8 FE 2px -0.0016 -0.8301 -0.3283 -0.1973 -0.4960 0.0080 -0.1942 -0.0017 0.0173 0.0008 9 FE 2px -0.0009 -0.4316 -0.1695 -0.1122 -0.2760 0.0029 -0.0747 -0.0032 -0.0087 -0.0004 10 FE 2px 0.0002 -0.0204 -0.0087 -0.0005 0.0002 -0.0106 0.2055 -0.0031 -0.0920 -0.0044 11 FE 2px -0.0006 -0.1537 -0.0876 0.1831 0.3472 0.0037 -0.0719 0.0250 0.1001 0.0048 12 FE 2pz -0.0025 -0.0565 0.1203 -0.0713 0.0432 0.0244 0.0019 0.0000 0.0000 0.0008 13 FE 2pz -0.0162 -0.3736 0.7948 -0.4776 0.2886 0.1669 0.0129 -0.0003 -0.0001 0.0053 14 FE 2pz -0.0011 -0.1885 0.3917 -0.3012 0.1749 0.0985 0.0071 0.0000 0.0004 -0.0063 15 FE 2pz -0.0650 -0.0986 0.3017 0.5176 -0.2443 -0.3568 -0.0212 -0.0029 -0.0076 0.1381 16 FE 2pz -0.0397 -0.0224 0.0750 0.1716 -0.0833 0.0961 0.0031 -0.0004 -0.0002 0.0062 17 FE 3d0 0.0008 -0.0051 0.0142 0.0108 -0.0049 -0.0910 -0.0044 0.0184 0.0587 -1.2662 18 FE 3d0 0.0020 -0.0014 0.0023 -0.0111 0.0056 -0.0315 -0.0010 0.0069 0.0170 -0.3807 19 FE 3d0 0.0546 0.0803 -0.2462 -0.4219 0.1966 0.2608 0.0140 0.0015 0.0031 -0.0714 20 FE 3d1+ 0.0004 -0.0205 -0.0117 0.0339 0.0628 0.0068 -0.1171 -0.8845 -0.8856 -0.0545 21 FE 3d1+ -0.0011 -0.0331 -0.0198 0.0428 0.0840 0.0030 -0.0810 -0.2979 -0.2359 -0.0148 22 FE 3d1+ -0.0001 -0.1434 -0.0830 0.1754 0.3328 0.0072 -0.1527 0.0352 0.1998 0.0100 23 FE 3d2+ 0.0005 0.0078 0.0059 -0.0203 -0.0417 -0.0074 0.1235 -0.8517 0.9075 0.0286 24 FE 3d2+ -0.0005 0.0192 0.0111 -0.0304 -0.0564 -0.0056 0.0789 -0.2839 0.2401 0.0082 25 FE 3d2+ 0.0005 -0.0187 -0.0106 0.0181 0.0360 -0.0033 0.0461 -0.0044 -0.0238 -0.0009 26 FE 4f0 0.0002 -0.0003 -0.0009 -0.0001 0.0011 0.0038 -0.0002 0.0001 0.0002 -0.0008 27 FE 4f1+ 0.0001 -0.0012 -0.0026 0.0000 -0.0011 -0.0001 -0.0011 0.0002 0.0003 -0.0001 28 FE 4f2+ -0.0001 0.0002 0.0011 -0.0001 -0.0014 0.0000 -0.0026 0.0000 0.0007 0.0002 29 FE 4f3+ 0.0000 -0.0005 -0.0001 -0.0009 0.0002 0.0035 0.0002 0.0000 0.0000 -0.0006 30 O1 2pz -0.0196 -0.0549 -0.0590 0.0398 0.0328 0.2956 0.4741 0.0120 -0.1075 -0.0542 31 O1 2pz -0.0155 -0.0588 -0.0559 0.0488 0.0563 0.2406 0.3814 0.0104 -0.1007 -0.0444 32 O1 2pz 0.0330 0.1160 -0.1272 -0.3432 -0.0331 0.2018 0.1063 -0.0155 -0.0732 -0.0416 33 O23 2pz -0.0389 0.0885 -0.0187 0.0036 -0.0595 0.6651 -0.4214 -0.0105 0.1145 -0.0940 34 O23 2pz -0.0304 0.0858 -0.0069 -0.0127 -0.0789 0.5424 -0.3395 -0.0095 0.1065 -0.0757 35 O23 2pz 0.0660 0.0464 -0.3626 -0.4457 0.3962 0.4191 -0.0759 0.0174 0.0780 -0.0718 36 N1 1s -0.0216 -0.0641 0.0470 0.1651 0.0350 -0.0235 -0.0250 0.0038 0.0206 0.0082 37 N1 2px 0.0474 0.1503 -0.1146 -0.4047 -0.0805 0.0606 0.0695 -0.0241 -0.0593 -0.0176 38 N1 2px 0.0472 0.2464 -0.0632 -0.5132 -0.2827 0.0846 0.0744 -0.0268 -0.1510 -0.0309 39 N1 2py 0.0821 0.2705 -0.1926 -0.7095 -0.1568 0.1062 0.0986 -0.0086 -0.1028 -0.0302 40 N1 2py 0.0815 0.2559 -0.2059 -0.6948 -0.1234 0.1452 0.1190 -0.0315 -0.1328 -0.0473 41 N1 2pz 0.0663 0.2194 -0.1512 -0.5724 -0.1330 0.0736 0.0815 -0.0208 -0.0821 -0.0379 42 N1 2pz 0.0751 0.2602 -0.1744 -0.6618 -0.1721 0.1296 0.1162 -0.0297 -0.1481 -0.0307 43 N2 1s -0.0106 0.0295 0.0583 0.0116 -0.1168 -0.0135 0.0234 -0.0039 -0.0211 0.0027 44 N2 2px -0.0463 0.1443 0.2823 0.0553 -0.5811 -0.0695 0.1115 -0.0196 -0.1209 0.0090 45 N2 2px -0.0457 0.1768 0.3037 0.0179 -0.6543 -0.0940 0.1281 -0.0413 -0.1940 0.0143 46 N2 2pz 0.0323 -0.1056 -0.1980 -0.0325 0.4138 0.0425 -0.0764 0.0213 0.0844 -0.0130 47 N2 2pz 0.0367 -0.1261 -0.2333 -0.0265 0.4902 0.0727 -0.1072 0.0300 0.1500 -0.0045 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0228 0.0179 0.0128 0.0099 0.0078 0.0052 0.0050 0.0042 0.0035 0.0034 1 FE 1s 0.2171 0.0004 -0.0043 -0.1351 0.0030 0.3572 0.1257 -0.0953 -0.0105 0.1184 2 FE 1s 0.5943 -0.0006 -0.0171 -0.4091 0.0058 1.2448 0.4467 -0.3916 -0.0388 0.4380 3 FE 1s 0.1664 0.0066 0.0127 -0.0351 0.0119 -0.3765 -0.1646 0.3351 0.0163 -0.1579 4 FE 1s -2.0681 -0.0206 0.0250 1.6676 -0.0695 -3.8357 -1.2391 0.2502 0.1327 -2.0400 5 FE 1s 3.6539 -0.0277 0.1311 -5.3520 0.0770 -4.2525 -1.1341 -3.2285 -0.2136 6.4975 6 FE 1s 0.0640 -0.0036 0.0103 -0.2294 0.0031 -0.5819 -0.1698 -0.2357 0.0025 0.1313 7 FE 2px 0.0001 -0.0405 0.0319 -0.0017 -0.0329 -0.0371 0.1136 0.0054 -0.0491 -0.0042 8 FE 2px 0.0011 -0.3346 0.2735 -0.0154 -0.2956 -0.3563 1.0970 0.0526 -0.5074 -0.0441 9 FE 2px 0.0003 0.1052 -0.1279 0.0142 0.2246 0.3354 -1.0296 -0.0492 0.5713 0.0490 10 FE 2px -0.0042 0.8792 -0.7422 0.0474 1.0087 0.5008 -1.4570 -0.0534 1.2021 0.0553 11 FE 2px 0.0020 -0.0473 -0.1299 -0.0024 -0.1814 0.1888 -0.6017 -0.0377 -0.3307 -0.0131 12 FE 2pz -0.0026 -0.0007 0.0017 -0.0793 0.0024 -0.0890 -0.0257 -0.0614 0.0018 0.0203 13 FE 2pz -0.0251 -0.0064 0.0147 -0.6893 0.0208 -0.8549 -0.2469 -0.6160 0.0184 0.2162 14 FE 2pz -0.0492 0.0037 -0.0107 0.4673 -0.0151 0.7565 0.2190 0.5407 -0.0153 -0.2549 15 FE 2pz 0.5224 0.0300 -0.0523 1.3582 -0.0088 3.2399 0.9291 1.5589 0.0128 -1.2991 16 FE 2pz -0.6286 0.0104 -0.0337 1.1866 -0.0167 1.4061 0.3885 0.8707 0.0260 -1.0985 17 FE 3d0 -0.1467 0.0003 0.0097 -0.3878 0.0121 0.0813 -0.0156 0.7224 -0.0133 0.0987 18 FE 3d0 0.0695 -0.0041 -0.0171 0.6179 -0.0222 -0.3261 -0.0019 -1.8243 0.0355 -0.2430 19 FE 3d0 -0.6323 -0.0092 0.0055 0.3477 -0.0109 -0.9620 -0.2789 -0.2504 0.0161 -0.2490 20 FE 3d1+ 0.0062 -0.1744 -0.5690 -0.0248 -0.5899 0.0269 -0.0962 0.0014 0.1447 0.0022 21 FE 3d1+ -0.0127 0.3386 1.0339 0.0507 1.3150 -0.1514 0.4821 0.0144 -0.2527 -0.0031 22 FE 3d1+ 0.0019 -0.3248 0.3914 -0.0220 -0.5653 -0.0600 0.1568 -0.0029 -0.2736 -0.0150 23 FE 3d2+ 0.0068 -0.2895 -0.5632 0.0079 0.4904 -0.0822 0.2209 0.0163 -0.1155 -0.0061 24 FE 3d2+ -0.0088 0.3238 0.9612 -0.0154 -1.0230 0.2390 -0.6800 -0.0459 0.1991 0.0118 25 FE 3d2+ -0.0015 0.2511 0.0837 0.0064 0.0537 0.0565 -0.1280 -0.0052 0.0873 -0.0011 26 FE 4f0 -0.0064 -0.0013 0.0010 -0.0015 0.0000 -0.0211 0.0042 -0.1050 -0.0033 -0.0223 27 FE 4f1+ -0.0006 -0.0049 0.0046 -0.0050 0.0069 -0.0014 -0.0488 -0.0117 0.0059 0.0055 28 FE 4f2+ 0.0004 0.0000 -0.0061 0.0054 0.0115 0.0316 -0.0384 0.0122 0.0312 -0.0014 29 FE 4f3+ -0.0028 0.0026 -0.0040 0.0017 0.0047 0.0596 -0.0008 -0.0270 0.0155 -0.0186 30 O1 2pz 0.4424 -0.6356 0.2454 0.1944 0.1775 -0.1034 -0.3469 0.1937 0.0205 0.0164 31 O1 2pz -0.1458 0.3604 -0.1380 -0.2042 0.0075 0.2295 0.8204 -0.3169 -0.1761 -0.0004 32 O1 2pz -0.5453 0.1262 -0.0053 0.3694 -0.0117 0.1053 0.8904 0.0705 -0.2027 -0.6452 33 O23 2pz 0.8721 0.6523 -0.2285 0.3454 -0.1968 -0.4925 0.1270 0.4294 -0.0238 0.0237 34 O23 2pz -0.2818 -0.3662 0.1151 -0.3734 0.0199 1.1370 -0.3336 -0.7320 0.1730 0.0291 35 O23 2pz -1.0844 -0.1324 -0.0347 0.7631 0.0009 0.9774 -0.5428 0.0262 0.2649 -1.2543 36 N1 1s 0.0886 -0.0271 0.0251 -0.1490 -0.0087 -0.0443 0.0759 -0.0182 0.2156 -0.2700 37 N1 2px -0.1939 0.1201 0.0151 0.2646 0.0744 0.0504 -0.1355 0.0609 -0.3571 0.4057 38 N1 2px -0.2437 0.0201 -0.0200 0.3120 0.4284 -0.0603 0.1893 0.1810 0.6091 -0.9484 39 N1 2py -0.3332 0.0681 -0.1389 0.4556 0.1166 0.0760 -0.2142 0.1092 -0.5978 0.7036 40 N1 2py -0.4218 0.1996 0.0399 0.5312 0.4426 -0.0851 0.2752 0.3037 0.9752 -1.6478 41 N1 2pz -0.2464 0.0864 -0.0319 0.4573 0.0904 0.0541 -0.1897 -0.0379 -0.4863 0.5955 42 N1 2pz -0.3306 0.1694 -0.0605 0.2747 0.5104 0.1122 0.2185 0.1786 0.8677 -1.3733 43 N2 1s 0.0441 0.0280 -0.0201 -0.0746 0.0180 0.0131 -0.0890 -0.0203 -0.1944 -0.1483 44 N2 2px 0.1918 0.1243 -0.0963 -0.2602 0.1737 0.0632 -0.2705 -0.0967 -0.6297 -0.4476 45 N2 2px 0.2391 0.1803 0.0349 -0.2748 0.6078 -0.0979 0.3796 -0.1253 1.0198 1.0241 46 N2 2pz -0.1219 -0.0900 0.0175 0.2253 -0.1186 -0.0582 0.2058 0.0067 0.4399 0.3261 47 N2 2pz -0.1614 -0.1682 0.0496 0.1088 -0.5096 0.1281 -0.1752 0.0552 -0.7698 -0.7431 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.0024 -0.0246 0.3657 -0.0673 0.2737 0.0452 0.6969 -0.0093 -0.0102 -0.0217 2 FE 1s 0.0245 -0.0944 1.5711 -0.3073 1.2143 0.2039 3.4955 -0.0451 -0.0517 -0.0932 3 FE 1s -0.0785 0.0379 -1.3852 0.3367 -1.1809 -0.2085 -4.3996 0.0542 0.0590 -0.0550 4 FE 1s 0.3563 0.2896 -0.1790 -0.3252 0.7374 0.1671 7.6651 -0.0589 -0.1374 -0.8968 5 FE 1s 1.2561 1.4226 -6.2565 -0.1443 -2.5909 -0.2037 9.7323 -0.2602 0.0271 1.8898 6 FE 1s 0.1190 0.1257 -0.5037 -0.0132 -0.1077 -0.0028 1.1539 -0.0120 -0.0345 -0.7630 7 FE 2px -0.0130 -0.0052 -0.0028 -0.0236 0.0096 -0.0874 0.0002 0.0019 -0.0105 0.0002 8 FE 2px -0.1614 -0.0461 -0.0245 -0.2707 0.1203 -1.1368 -0.0004 -0.0311 -0.1735 0.0020 9 FE 2px 0.2182 0.0821 0.0350 0.4055 -0.1756 1.6532 0.0017 0.0087 0.4026 -0.0081 10 FE 2px -0.3820 -0.3601 -0.1020 -1.0384 0.3843 -3.4626 -0.0230 0.6941 -2.9330 0.0932 11 FE 2px 0.0211 -0.0667 0.0057 -0.0888 0.0461 -0.4698 -0.0107 -0.2408 -0.1334 0.0001 12 FE 2pz -0.0203 -0.0214 0.0853 0.0007 0.0363 0.0050 -0.0366 0.0003 0.0000 -0.0013 13 FE 2pz -0.2397 -0.2598 1.0042 0.0005 0.4475 0.0606 -0.6015 0.0087 0.0049 0.0447 14 FE 2pz 0.3335 0.3650 -1.4091 -0.0178 -0.6398 -0.0797 1.1361 -0.0161 -0.0088 -0.0088 15 FE 2pz -0.9298 -0.9936 3.6482 0.3027 1.4606 0.1060 -7.2427 0.0996 0.0450 -0.8782 16 FE 2pz -0.3723 -0.4043 1.6444 0.0614 0.5661 0.0310 -3.0827 0.0665 0.0309 0.4497 17 FE 3d0 -0.0145 -0.0235 0.1127 0.0177 0.1369 0.0095 -0.2028 0.0044 -0.0056 -0.2110 18 FE 3d0 0.0950 0.1206 -0.4820 -0.0770 -0.4539 -0.0298 1.0573 -0.0212 0.0192 0.8584 19 FE 3d0 0.2334 0.2202 -0.6788 -0.0590 0.0225 0.0136 1.5975 0.0207 -0.1082 -2.5436 20 FE 3d1+ -0.0113 0.0020 0.0004 -0.0319 0.0154 -0.1582 0.0038 0.1830 0.0613 -0.0008 21 FE 3d1+ 0.0499 0.0125 0.0009 0.1452 -0.0650 0.6438 -0.0173 -0.7663 -0.1607 -0.0013 22 FE 3d1+ 0.2222 0.1896 0.1111 0.3356 -0.0600 0.2493 0.0999 2.0709 4.0572 -0.0982 23 FE 3d2+ 0.0001 0.0189 0.0018 0.0332 -0.0141 0.1386 0.0015 0.1835 0.0696 0.0006 24 FE 3d2+ -0.0046 -0.0693 -0.0093 -0.1225 0.0498 -0.4970 -0.0065 -0.6616 -0.3487 0.0014 25 FE 3d2+ -0.0835 0.0209 0.0030 -0.0878 0.0296 -0.1349 0.0461 3.1415 0.6034 0.0191 26 FE 4f0 0.4499 0.3689 -0.5049 -0.1463 1.1488 0.0972 -0.2055 0.0028 0.0003 0.0605 27 FE 4f1+ -0.2122 1.1931 0.2848 0.6222 -0.0783 -0.2090 0.0025 -0.0133 -0.0969 0.0009 28 FE 4f2+ -1.0978 0.3036 -0.2269 -0.7331 0.1197 0.2507 -0.0058 -0.0859 0.1425 -0.0066 29 FE 4f3+ -0.6815 -0.5210 -0.3743 0.9598 0.4101 -0.0892 0.0952 -0.0005 0.0055 0.0994 30 O1 2pz -0.0308 -0.0393 0.0629 -0.0613 0.0720 -0.1095 0.0007 0.1741 -0.2567 0.2014 31 O1 2pz 0.0895 0.0826 -0.0663 0.2730 -0.1808 0.5978 -0.3668 -0.5281 0.9363 -0.5962 32 O1 2pz -0.0632 0.0281 0.2729 0.0987 0.0155 0.9531 -0.6762 -0.7695 -0.9090 -0.2533 33 O23 2pz 0.0066 0.0044 0.1556 0.0499 0.0969 0.1293 -0.0016 -0.1814 0.2757 0.3714 34 O23 2pz -0.1320 -0.0952 -0.2358 -0.1709 -0.1368 -0.6511 -0.7308 0.5621 -0.9793 -1.0885 35 O23 2pz 0.0173 -0.1274 0.6392 -0.2061 0.2894 -0.9153 -1.2876 0.8215 0.8932 -0.5598 36 N1 1s 0.0109 0.0125 -0.0338 -0.0032 -0.0185 0.0264 0.0623 -0.0048 0.0029 -0.0053 37 N1 2px -0.0289 -0.0267 0.0870 -0.0385 0.0737 -0.1342 -0.0119 0.6173 -0.3446 0.2972 38 N1 2px -0.0631 -0.0851 0.3381 -0.0412 0.2245 0.0792 -0.0145 -0.6881 -1.1516 -0.3894 39 N1 2py -0.0198 -0.0397 0.1542 -0.0135 0.1086 -0.0822 -0.0295 -0.5289 0.1207 0.4659 40 N1 2py -0.0837 -0.1025 0.6200 -0.0764 0.4154 -0.1238 0.0472 0.9316 0.2254 -0.7233 41 N1 2pz -0.0300 -0.0419 0.1589 -0.0053 0.0966 -0.0814 -0.1129 0.1172 0.4320 -0.5519 42 N1 2pz -0.1350 -0.1255 0.5207 -0.1300 0.2192 -0.2389 -0.1032 -0.3490 -0.5901 0.2890 43 N2 1s 0.0078 0.0058 -0.0145 -0.0043 -0.0049 -0.0248 0.0317 0.0000 -0.0035 -0.0023 44 N2 2px 0.0104 0.0049 -0.0874 -0.0252 -0.0437 -0.1542 0.0187 -0.1419 -0.0929 -0.2707 45 N2 2px 0.0200 0.0449 -0.3647 -0.0427 -0.2107 -0.1672 -0.0106 0.4438 -0.3308 0.4394 46 N2 2pz -0.0193 -0.0151 0.0732 0.0108 0.0359 0.0941 -0.0639 -0.1084 -0.4525 -0.2515 47 N2 2pz 0.0107 -0.0230 0.2863 0.0894 0.0617 0.2911 -0.0288 0.3362 0.6035 0.1268 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0048 -0.0027 -0.0858 -0.0053 0.1298 -0.0014 0.0001 -0.0146 0.0010 -0.0078 2 FE 1s 0.0268 -0.0151 -0.5579 -0.0370 0.9616 0.0172 0.0049 0.2545 -0.0033 0.0462 3 FE 1s -0.0355 0.0201 1.0226 0.0630 -1.4410 0.1058 -0.0086 -0.4918 0.0073 -0.1125 4 FE 1s 0.0715 -0.0334 -1.8021 -0.1317 4.1353 -1.9231 0.0219 1.5280 0.0189 -1.0582 5 FE 1s -0.1787 0.0171 6.5963 0.9246 -36.8933 -0.8050 -0.1024 -12.4603 0.0596 3.7834 6 FE 1s -0.0116 0.0031 -0.1390 0.0370 -1.5871 -1.5329 -0.0041 -0.5540 -0.0030 0.5249 7 FE 2px -0.0129 -0.0030 -0.0005 0.0158 0.0001 -0.0001 -0.0234 0.0000 0.0505 0.0023 8 FE 2px 0.3544 -0.0375 0.0060 -0.2149 -0.0094 -0.0036 0.0264 -0.0008 0.0056 0.0015 9 FE 2px -0.6692 0.1125 -0.0131 0.4950 0.0201 0.0092 -0.1026 0.0019 0.0519 0.0001 10 FE 2px 3.0299 -0.8012 0.0695 -2.8942 -0.1098 -0.0592 1.0074 -0.0131 -0.3167 -0.0099 11 FE 2px 1.7654 0.3640 0.0179 -0.9243 -0.0403 -0.0367 -0.6722 -0.0024 -0.7662 -0.0174 12 FE 2pz -0.0009 0.0000 -0.0053 0.0010 -0.0417 -0.0560 -0.0003 -0.0192 -0.0001 0.0936 13 FE 2pz -0.0021 0.0000 0.1283 -0.0013 0.1986 0.1643 -0.0005 -0.0202 0.0005 0.0178 14 FE 2pz 0.0031 -0.0014 -0.3457 -0.0003 -0.4199 -0.4455 0.0015 0.0374 -0.0010 0.0783 15 FE 2pz -0.0122 0.0223 3.2277 0.0438 1.7279 5.4448 -0.0172 -0.3605 -0.0380 0.5041 16 FE 2pz 0.0500 -0.0058 -0.7088 -0.2035 8.4046 2.5470 0.0189 2.4856 -0.0005 -1.2894 17 FE 3d0 -0.0025 0.0014 0.0177 0.0011 0.0538 -0.1064 -0.0004 -0.0176 -0.0001 -0.0076 18 FE 3d0 0.0101 -0.0065 -0.2563 -0.0090 -0.3402 0.4587 0.0016 0.0678 -0.0020 0.1197 19 FE 3d0 0.0060 0.0024 -1.0682 -0.0591 4.7296 -7.6151 0.0189 1.6077 0.1079 -3.9150 20 FE 3d1+ -0.1015 0.0147 0.0013 -0.0380 -0.0006 -0.0009 -0.0268 0.0002 -0.0083 0.0000 21 FE 3d1+ 0.4899 -0.0717 -0.0101 0.3088 0.0067 0.0052 0.1244 -0.0002 0.1314 0.0027 22 FE 3d1+ -1.9176 3.2093 0.0132 0.0418 0.0192 0.0084 -1.0512 0.0026 -1.9185 -0.0559 23 FE 3d2+ 0.1063 0.0774 0.0015 -0.0520 -0.0022 -0.0004 0.0221 -0.0001 0.0018 -0.0001 24 FE 3d2+ -0.4683 -0.4374 -0.0073 0.2507 0.0092 0.0025 -0.1100 0.0007 0.0358 0.0014 25 FE 3d2+ 1.0418 2.3593 0.0935 -3.1815 -0.0928 -0.0479 0.5323 -0.0166 -2.6193 -0.0763 26 FE 4f0 0.0000 -0.0010 -0.0225 -0.0023 0.0028 0.0440 0.0013 -0.0042 0.0007 0.0069 27 FE 4f1+ 0.0108 -0.0235 0.0022 -0.0281 -0.0006 0.0005 0.0170 -0.0007 -0.0184 -0.0010 28 FE 4f2+ 0.0172 0.0552 -0.0030 0.0659 0.0010 -0.0019 -0.0193 0.0005 -0.0122 0.0002 29 FE 4f3+ -0.0028 0.0010 -0.0667 -0.0014 -0.0085 -0.0242 -0.0009 0.0009 -0.0004 -0.0144 30 O1 2pz -0.2066 -0.1467 -0.1960 -0.1800 0.0605 -0.0449 0.0232 0.0206 -0.0373 0.0224 31 O1 2pz 0.4835 0.5533 0.7466 0.7863 -0.2593 0.1706 -0.1404 -0.1404 0.2043 -0.1879 32 O1 2pz -2.2932 -1.9161 -1.8288 0.8447 4.2376 -2.5731 -0.0767 1.5487 0.7541 -0.7563 33 O23 2pz 0.2044 0.1441 -0.4068 0.1560 0.1339 -0.0839 -0.0217 0.0429 0.0351 0.0483 34 O23 2pz -0.4866 -0.5416 1.5580 -0.6916 -0.5799 0.3117 0.1320 -0.2890 -0.1861 -0.3919 35 O23 2pz 2.3137 1.9147 -3.5945 -1.1998 8.3439 -5.2396 0.1243 3.0818 -0.7306 -1.5895 36 N1 1s -0.0781 0.0245 0.0177 0.0851 -0.3930 -0.2016 1.1691 1.5841 0.0899 0.1026 37 N1 2px 0.1398 0.2839 0.3063 1.2370 0.0232 -0.0792 -0.0615 0.1025 -0.8331 0.2334 38 N1 2px 0.8125 -0.7410 0.0753 1.4267 1.1398 -0.6395 0.3506 0.1929 2.6692 -0.8523 39 N1 2py -0.3101 0.4205 0.6306 -0.6041 0.0066 -0.1485 0.1049 0.1858 0.7119 0.4537 40 N1 2py -0.1984 1.0238 0.2612 -1.3848 1.8876 -1.1492 0.1034 0.3078 -2.1208 -1.6505 41 N1 2pz 0.1230 -0.6083 -0.7417 -0.0272 -0.4416 0.4425 0.2241 0.1820 -0.3344 -0.8416 42 N1 2pz 0.2612 -1.1252 -1.1798 0.0211 0.2695 1.4157 -0.0198 0.0692 0.9739 3.0220 43 N2 1s 0.0732 -0.0246 0.0106 -0.0703 -0.1997 -0.1040 -1.1508 0.8044 -0.1019 0.0477 44 N2 2px -0.2020 0.5107 -0.3502 0.0618 -0.0012 0.0880 0.0570 -0.1052 0.2228 -0.2408 45 N2 2px 0.2227 0.5159 -0.1130 -0.4579 -1.1271 0.6466 0.2617 -0.1876 -0.5684 0.8931 46 N2 2pz -0.1323 0.6158 -0.3697 0.0013 -0.2150 0.2250 -0.2242 0.0961 0.3718 -0.4003 47 N2 2pz -0.2583 1.1208 -0.5838 -0.1080 0.1335 0.7034 0.0252 0.0280 -1.1126 1.4556 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0008 -0.0222 -0.0279 0.0000 2.4328 -0.1634 0.1026 2 FE 1s -0.0012 -0.0477 -0.0601 0.0004 2.5224 -0.1916 0.1370 3 FE 1s 0.0018 0.0741 0.0937 -0.0003 -1.6151 0.1642 -0.1288 4 FE 1s -0.0135 -0.2266 -0.2895 0.0004 1.5871 0.4755 0.9033 5 FE 1s -0.0412 -1.9670 -2.4813 -0.0544 -2.8320 -13.8135 -15.8601 6 FE 1s -0.0040 -0.1837 -0.2343 -0.0173 0.3324 -0.6314 -10.0781 7 FE 2px 0.2001 1.3521 -1.0703 0.3257 0.0001 -0.0005 -0.0002 8 FE 2px 0.0621 0.9364 -0.7410 0.2331 -0.0001 -0.0003 -0.0001 9 FE 2px 0.1098 -0.5735 0.4535 -0.1597 0.0001 0.0001 -0.0001 10 FE 2px -0.9353 0.6839 -0.5367 0.4768 -0.0004 0.0007 0.0003 11 FE 2px -0.3697 -0.6110 0.5240 5.8677 0.0003 -0.0013 -0.0066 12 FE 2pz 0.0042 1.0942 1.3805 -0.0091 0.0160 0.0507 0.0126 13 FE 2pz 0.0034 0.7544 0.9520 -0.0057 -0.0032 0.0425 0.0116 14 FE 2pz -0.0031 -0.4620 -0.5834 0.0021 0.0476 -0.0464 -0.0175 15 FE 2pz 0.0246 0.8421 1.0684 0.0141 -0.7425 0.1986 0.2453 16 FE 2pz 0.0178 0.5532 0.7004 0.0267 0.5564 6.9550 8.7399 17 FE 3d0 0.0002 0.0043 0.0055 0.0001 -0.0185 0.0003 -0.0037 18 FE 3d0 -0.0007 -0.0496 -0.0626 0.0001 0.1094 0.0005 0.0175 19 FE 3d0 -0.0337 -0.1231 -0.1667 -0.0126 0.5565 -0.0741 0.3420 20 FE 3d1+ -0.0038 0.0025 -0.0020 0.0019 -0.0001 0.0000 0.0000 21 FE 3d1+ 0.0315 -0.0176 0.0138 -0.0162 0.0002 -0.0002 -0.0002 22 FE 3d1+ 1.4214 -0.1704 0.1259 -1.2859 0.0000 0.0015 0.0021 23 FE 3d2+ 0.0116 0.0022 -0.0018 -0.0104 0.0000 -0.0001 0.0000 24 FE 3d2+ -0.0913 -0.0082 0.0068 0.0441 0.0002 0.0003 -0.0002 25 FE 3d2+ 0.2862 0.0694 -0.0449 1.0689 0.0001 0.0016 -0.0005 26 FE 4f0 0.0004 0.0042 0.0059 -0.0002 -0.0051 0.0025 0.0001 27 FE 4f1+ 0.0065 0.0048 -0.0051 -0.0035 0.0000 0.0003 0.0000 28 FE 4f2+ 0.0064 -0.0043 0.0042 0.0123 0.0001 0.0000 0.0000 29 FE 4f3+ -0.0003 -0.0004 -0.0020 0.0005 0.0037 0.0034 0.0024 30 O1 2pz -0.0422 0.0078 0.0006 -0.0048 0.0072 -0.0084 0.0008 31 O1 2pz 0.3063 -0.0715 0.0862 0.0243 -0.0906 0.0649 -0.0029 32 O1 2pz -0.9060 0.1655 0.0275 -1.4631 0.3239 0.1176 0.5606 33 O23 2pz 0.0423 0.0020 0.0118 0.0041 0.0145 -0.0170 0.0014 34 O23 2pz -0.3070 0.1157 -0.0307 -0.0220 -0.1814 0.1315 -0.0052 35 O23 2pz 0.8908 0.0825 0.2765 1.4544 0.6476 0.2307 1.1172 36 N1 1s -0.1491 -0.0535 -0.0185 0.3095 0.0607 0.2767 0.0469 37 N1 2px -0.7585 0.0583 -0.0433 0.1245 0.0062 0.0378 -0.0225 38 N1 2px 1.5602 -0.0715 0.1734 -0.6849 0.0792 -0.1923 0.1341 39 N1 2py -0.0177 -0.0105 0.0063 0.0625 0.0099 0.0610 -0.0386 40 N1 2py 0.1181 0.2480 0.0276 -0.3944 0.1387 -0.3196 0.2327 41 N1 2pz 0.4565 -0.0004 0.0688 0.0728 0.0061 0.1483 0.0545 42 N1 2pz -1.2006 0.1781 -0.2029 -0.5160 0.0612 -0.9977 -0.5086 43 N2 1s 0.1494 0.0073 -0.0401 -0.3088 0.0301 0.1392 0.0245 44 N2 2px -0.4001 0.0219 -0.0150 0.1169 -0.0060 -0.0356 0.0224 45 N2 2px 0.8995 -0.0122 -0.1253 -0.6832 -0.0796 0.1857 -0.1332 46 N2 2pz -0.4639 0.0513 -0.0062 -0.0716 0.0027 0.0746 0.0276 47 N2 2pz 1.2299 -0.2258 0.1510 0.5174 0.0313 -0.5001 -0.2555 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9898 1.9851 1.9715 1.0282 0.9890 0.0173 0.0073 0.0066 0.0047 0.0035 1 FE 2py 0.1316 -0.0853 0.0287 -0.0009 -0.0021 0.0458 -0.0500 -0.0266 -0.1119 -0.0510 2 FE 2py 0.8687 -0.5725 0.1975 -0.0069 -0.0154 0.3793 -0.4542 -0.2489 -1.0886 -0.5272 3 FE 2py 0.4495 -0.3177 0.0758 0.0081 0.0061 -0.1237 0.3476 0.1840 1.0394 0.5917 4 FE 2py 0.0255 0.0058 -0.2101 0.0462 0.0723 -1.0007 1.2900 0.3949 1.3336 1.2048 5 FE 2py 0.1933 0.3864 0.0756 -0.0611 -0.0779 0.0175 -0.0898 0.2869 0.6321 -0.3242 6 FE 3d2- 0.0104 0.0410 0.1144 -0.3768 1.2132 -0.1400 -0.6052 -0.3614 0.3508 0.1224 7 FE 3d2- 0.0241 0.0610 0.0775 -0.1130 0.3087 0.0929 1.2100 0.5515 -0.9431 -0.2185 8 FE 3d2- -0.0239 -0.0409 0.0475 0.0029 -0.0290 0.2113 -0.0476 0.0592 -0.1360 -0.0651 9 FE 3d1- 0.0238 0.0652 0.1081 1.2145 0.3928 0.0075 -0.3703 0.7213 0.0292 0.1403 10 FE 3d1- 0.0418 0.0925 0.0798 0.3235 0.0881 -0.0497 0.8614 -1.5311 -0.3713 -0.2462 11 FE 3d1- 0.1796 0.3671 0.1575 -0.1295 -0.1448 0.4003 -0.6077 -0.1029 -0.0876 -0.2769 12 FE 4f3- -0.0019 0.0018 -0.0001 -0.0001 -0.0002 0.0050 -0.0113 -0.0071 -0.0300 -0.0254 13 FE 4f2- -0.0006 0.0019 -0.0028 0.0002 0.0009 0.0015 -0.0160 -0.0071 -0.0408 -0.0316 14 FE 4f1- 0.0002 -0.0001 0.0009 0.0000 -0.0002 0.0089 -0.0025 -0.0107 0.0154 -0.0136 15 O23 2pz -0.1345 -0.0790 0.7921 -0.0658 -0.1697 -1.1907 -0.2933 0.1288 -0.4922 -0.0397 16 O23 2pz -0.1392 -0.1205 0.6380 -0.0614 -0.1578 0.6754 0.0862 0.1433 1.1870 0.3073 17 O23 2pz 0.1359 0.2971 0.1679 -0.0823 -0.0918 0.2224 0.2058 0.3011 1.3507 0.3937 18 N1 1s 0.0887 0.1717 0.0427 -0.0215 -0.0278 0.0551 -0.0480 -0.0373 -0.1519 0.3466 19 N1 2px -0.2198 -0.4334 -0.0969 0.0559 0.0835 -0.1003 0.1922 0.0834 0.2121 -0.5536 20 N1 2px -0.1995 -0.3968 -0.1153 0.0780 0.1028 -0.1689 0.3767 -0.2642 -0.3366 0.8949 21 N1 2py -0.3727 -0.7386 -0.1802 0.1079 0.1389 -0.2269 0.3059 0.0418 0.4000 -0.9744 22 N1 2py -0.4674 -0.9201 -0.2069 0.1801 0.2341 -0.2123 0.8211 -0.4634 -0.6311 1.5942 23 N1 2pz -0.3115 -0.6149 -0.1400 0.0925 0.1093 -0.1567 0.2259 -0.0176 0.3583 -0.7829 24 N1 2pz -0.3705 -0.7367 -0.1971 0.1541 0.1944 -0.2878 0.8084 -0.3161 -0.4118 1.3883 25 N2 2py 0.0038 0.0057 -0.0062 0.0056 -0.0029 -0.0266 -0.0131 -0.0517 0.0163 -0.0068 26 N2 2py -0.0617 -0.1172 -0.0035 0.0225 0.0280 0.0422 0.0819 -0.0056 -0.0287 0.0242 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0126 0.0216 -0.0052 0.0881 -0.0102 0.0024 -0.0001 0.0123 0.0022 -0.0165 2 FE 2py -0.1542 0.2512 -0.0525 1.1431 -0.1315 0.1187 -0.0056 -0.3575 0.0612 0.2091 3 FE 2py 0.2119 -0.3722 0.0845 -1.6632 0.3406 -0.2127 0.0133 0.6748 -0.1645 -0.4843 4 FE 2py -0.3932 0.9128 -0.3020 3.4882 -2.8875 0.7768 -0.0953 -3.0635 1.0861 2.8671 5 FE 2py 0.0213 0.0694 -0.0660 0.4843 0.0572 0.3619 -0.0196 -1.7578 -0.2953 0.9381 6 FE 3d2- -0.0038 0.0270 -0.0188 0.1436 0.0104 0.1735 0.0011 0.1061 0.0832 -0.0666 7 FE 3d2- 0.0181 -0.0989 0.0652 -0.5165 0.0484 -0.6622 -0.0023 -0.4715 -0.4577 0.3225 8 FE 3d2- 0.0569 -0.0945 -0.0172 -0.1214 0.7287 2.7285 0.0372 1.1145 2.3267 -3.5822 9 FE 3d1- -0.0034 0.0322 0.0070 0.1662 -0.0145 -0.1826 0.0004 0.0971 -0.0266 0.0474 10 FE 3d1- 0.0284 -0.1384 -0.0032 -0.6685 0.1603 0.7271 0.0011 -0.4687 0.1070 -0.3544 11 FE 3d1- 0.2894 -0.2846 0.1668 -0.2583 2.7658 -3.3920 0.0765 1.8602 -3.4686 0.3754 12 FE 4f3- 0.9635 1.0219 -0.0263 -0.1408 -0.0059 0.0029 0.0551 0.0000 0.0047 0.0012 13 FE 4f2- 0.9661 -0.8938 -0.4255 0.2282 -0.1623 -0.0162 -0.0021 0.0165 0.0595 0.0636 14 FE 4f1- 0.3167 -0.2452 1.3447 0.1424 -0.0819 0.0484 -0.0013 -0.0131 0.0298 0.0276 15 O23 2pz 0.0511 -0.0840 0.0409 -0.2075 0.5445 0.0928 0.0118 -0.3470 -0.2664 -0.2926 16 O23 2pz -0.2010 0.3638 -0.1247 1.0956 -1.8828 -0.1641 -0.0430 0.8097 1.0300 1.2779 17 O23 2pz 0.1237 0.1884 -0.0955 1.6178 0.9212 -1.4890 -0.0171 -4.0379 -3.2954 2.0422 18 N1 1s -0.0033 -0.0023 0.0013 -0.0464 -0.0050 -0.0148 0.0042 0.1247 -0.0555 -0.1208 19 N1 2px 0.0075 0.0109 -0.0093 0.0938 0.3501 0.4966 -0.9718 0.3352 -0.3341 0.6115 20 N1 2px 0.0472 0.0978 -0.0021 0.1702 -0.1274 -0.8093 -0.9671 0.1856 -0.9839 1.5158 21 N1 2py -0.0148 0.0375 -0.0192 0.2492 -0.2388 0.1116 0.5501 0.2065 -0.8112 -0.4579 22 N1 2py -0.0619 0.0500 -0.0175 0.1528 -0.9600 0.0734 0.5236 -0.5892 -0.4079 0.1985 23 N1 2pz 0.0062 0.0115 -0.0069 0.1560 0.6229 -0.5748 0.0281 -0.2222 1.0221 -0.0246 24 N1 2pz -0.0950 0.1628 -0.0298 0.4712 -0.6999 0.8379 -0.0055 -0.4250 2.0070 -0.3315 25 N2 2py -0.0055 0.0169 -0.0016 0.0424 -0.3788 -0.3794 -0.5773 -0.1778 -0.0927 -0.7505 26 N2 2py 0.0152 0.0245 -0.0080 -0.0820 -0.3091 0.7283 -0.5626 -0.4477 0.6503 -1.2238 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0002 -0.0205 0.0532 -0.1933 1.7485 0.1585 2 FE 2py 0.0002 0.0256 0.0057 -0.0582 1.2114 0.1174 3 FE 2py -0.0016 -0.0977 0.0546 -0.1112 -0.7429 -0.0887 4 FE 2py 0.0096 0.9760 -0.3271 0.9403 0.9069 0.3910 5 FE 2py 0.0436 -0.6227 -0.7030 0.3995 -0.2342 5.9247 6 FE 3d2- 0.0004 -0.0197 -0.0006 0.0123 -0.0016 0.0084 7 FE 3d2- -0.0033 0.1012 -0.0329 -0.0945 0.0058 -0.0399 8 FE 3d2- -0.0086 -0.4717 2.5448 0.3609 -0.1810 -1.0574 9 FE 3d1- 0.0006 -0.0254 -0.0095 0.0032 0.0038 -0.0019 10 FE 3d1- -0.0041 0.1227 0.1294 -0.0266 -0.0251 -0.0027 11 FE 3d1- -0.0029 -1.0813 -1.8344 -1.5115 -0.3328 -1.2683 12 FE 4f3- -0.0455 0.0003 0.0008 0.0021 -0.0013 -0.0019 13 FE 4f2- -0.0007 0.0183 0.0119 0.0077 0.0048 -0.0126 14 FE 4f1- -0.0004 0.0164 -0.0178 -0.0044 0.0052 -0.0040 15 O23 2pz -0.0039 -0.0358 0.0625 -0.0722 -0.0088 0.0075 16 O23 2pz 0.0133 0.2202 -0.3509 0.5237 0.1828 -0.0579 17 O23 2pz 0.0021 0.1710 -1.1712 -1.5776 0.0580 2.5236 18 N1 1s -0.0404 2.0107 0.1243 0.2859 0.0011 0.5102 19 N1 2px -1.1030 0.0984 0.7198 0.0435 -0.0042 0.0589 20 N1 2px 1.5267 0.0793 -2.1291 -0.2027 0.1316 -0.4009 21 N1 2py 0.6289 0.0651 -0.0162 0.7886 0.0776 0.1759 22 N1 2py -0.8882 0.4435 0.1987 -1.7195 -0.0712 -1.1114 23 N1 2pz -0.0009 0.3861 -0.6012 -0.8140 -0.0629 0.1392 24 N1 2pz -0.0040 -0.0383 1.7602 2.1653 0.3748 -0.9493 25 N2 2py -0.6337 -0.0876 -0.6376 0.3528 0.0411 0.0438 26 N2 2py 0.8677 0.2096 1.9533 -0.6782 -0.1472 -0.2221 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4889 0.4788 0.9629 1.8234 3.6475 0.1252 0.0625 2px 4.2592 0.0000 0.0000 1.5184 3.6392 1.1561 2.4019 2pz 4.7698 0.0000 0.0000 1.6629 3.3223 2.4468 1.2211 3d0 1.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2691 0.0000 0.0000 1.9162 3.2403 3.5841 -0.0339 3d2- 2.1485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8243 0.4788 0.9629 6.9209 13.8493 7.3122 3.6516 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01893215 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01779832 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.62797193 0.00000000 0.00000000 -214.58721767 0.00000000 -453.05281880 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.58184294 0.00000000 0.00000000 -30.54944609 0.00000000 3.74497956 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.19204630 0.00000000 0.00000000 119.25317770 0.00000000 -238.44522400 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.17960967 0.00000000 0.00000000 -17.13101440 0.00000000 34.31062407 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00031773 0.00019984 -0.00023553 0.00024183 -0.00011158 VJTIP -0.00000754 0.00000578 -0.00000333 0.00000385 -0.00000124 VJTIM -0.00127722 0.00131082 -0.00127618 0.00130493 0.00006234 ATVX 0.00012192 -0.00017235 0.00003633 -0.00017190 -0.00018601 AIVX -0.00014489 0.00013581 -0.00012993 0.00010290 -0.00003612 VJAIP 0.00002735 -0.00000456 -0.00001632 0.00000189 0.00000836 VJAIM 0.00001892 -0.00000380 -0.00002876 0.00000152 -0.00001212 BVATP -0.00008414 0.00011187 -0.00009087 0.00011446 0.00005132 BVATM 0.00023828 -0.00023075 0.00023320 -0.00022972 0.00001102 BJATP -0.00001494 0.00000375 0.00002566 -0.00000265 0.00001181 BJATM -0.00001064 0.00000378 0.00005179 -0.00000316 0.00004176 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00145064 0.00136018 -0.00143394 0.00136394 -0.00016045 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00043452 0.00021237 -0.00014728 0.00022155 0.00072115 VJTIP 0.00001946 0.00000979 0.00001939 0.00000810 0.00005674 VJTIM -0.00159344 0.00160182 -0.00147249 0.00157993 0.00011582 ATVX 0.00012574 -0.00031851 -0.00040789 -0.00029612 -0.00089678 AIVX -0.00040148 0.00005458 -0.00126915 0.00005137 -0.00156467 VJAIP -0.00024513 0.00000263 0.00009080 -0.00000387 -0.00015558 VJAIM -0.00021676 0.00000222 -0.00007274 -0.00000320 -0.00029049 BVATP -0.00016114 0.00012556 -0.00017123 0.00012579 -0.00008103 BVATM 0.00025247 -0.00029515 0.00029019 -0.00029774 -0.00005022 BJATP 0.00017754 -0.00000256 -0.00007774 0.00000302 0.00010026 BJATM 0.00013622 -0.00000276 -0.00021924 0.00000312 -0.00008267 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00147201 0.00139000 -0.00343739 0.00139195 -0.00212745 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6764 -3.1108 -3.1089 -1.5529 -1.5360 -0.9688 -0.9102 -0.8229 -0.7976 -0.7483 1 FE 1s 0.6128 -0.0009 0.0000 -0.0394 0.0014 -0.0814 -0.0004 -0.0533 -0.0002 0.0001 2 FE 1s 1.0864 -0.0025 0.0000 -0.0819 0.0030 -0.1750 -0.0009 -0.0962 -0.0003 0.0001 3 FE 1s 0.7217 0.0011 0.0001 -0.0663 0.0023 -0.1428 -0.0005 -0.1655 -0.0006 0.0003 4 FE 1s 0.0236 0.0019 0.0000 0.1721 -0.0067 0.2426 0.0012 0.0373 0.0004 -0.0014 5 FE 1s -0.0081 -0.0024 -0.0001 -0.0134 0.0008 -0.0565 -0.0007 0.0260 0.0001 0.0007 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0001 0.0118 0.0001 0.0472 0.0002 -0.0001 7 FE 2px 0.0000 0.0064 0.1577 -0.0003 -0.0090 -0.0001 0.0127 0.0000 -0.0117 0.0047 8 FE 2px 0.0000 0.0423 1.0463 -0.0023 -0.0632 -0.0005 0.0909 0.0002 -0.0838 0.0339 9 FE 2px 0.0000 0.0223 0.5508 -0.0008 -0.0198 -0.0002 0.0308 0.0003 -0.0656 0.0500 10 FE 2px 0.0000 -0.0001 0.0050 0.0019 0.0467 0.0010 -0.0720 -0.0006 0.1085 -0.0612 11 FE 2px 0.0001 0.0000 0.0002 0.0000 -0.0026 0.0001 -0.0033 -0.0007 0.2198 -0.2139 12 FE 2pz -0.0001 -0.1571 0.0064 0.0099 -0.0004 0.0153 0.0001 -0.0168 0.0000 0.0000 13 FE 2pz -0.0004 -1.0413 0.0422 0.0694 -0.0025 0.1087 0.0004 -0.1201 -0.0002 0.0001 14 FE 2pz 0.0007 -0.5536 0.0223 0.0275 -0.0009 0.0310 0.0000 -0.1052 0.0000 0.0002 15 FE 2pz -0.0008 -0.0051 0.0005 -0.0648 0.0021 -0.0431 0.0008 0.2929 0.0004 -0.0003 16 FE 2pz 0.0009 0.0024 -0.0001 0.0105 -0.0005 0.0434 0.0005 0.1803 0.0001 -0.0007 17 FE 3d0 0.0019 0.0007 0.0000 0.0045 0.0002 0.0519 -0.0009 -0.0090 -0.0022 -0.0009 18 FE 3d0 0.0017 0.0040 -0.0001 0.0060 0.0000 0.0361 -0.0004 0.0124 -0.0010 -0.0004 19 FE 3d0 0.0002 -0.0081 0.0000 0.0113 -0.0003 0.0016 -0.0005 0.0262 0.0001 -0.0002 20 FE 3d1+ 0.0000 0.0001 0.0023 -0.0014 -0.0363 -0.0013 0.1496 -0.0003 0.0568 -0.0998 21 FE 3d1+ 0.0000 0.0001 0.0011 -0.0012 -0.0316 -0.0009 0.0737 -0.0001 0.0665 -0.0970 22 FE 3d1+ 0.0000 0.0002 0.0015 -0.0002 0.0011 -0.0007 0.0286 -0.0006 0.1421 -0.1446 23 FE 3d2+ 0.0000 -0.0001 -0.0007 0.0010 0.0227 0.0012 -0.0535 0.0000 -0.1135 -0.0482 24 FE 3d2+ 0.0007 -0.0001 -0.0005 0.0004 0.0179 -0.0004 -0.0219 -0.0007 -0.0922 -0.0158 25 FE 3d2+ -0.0002 0.0000 0.0014 0.0003 0.0074 0.0002 -0.0458 0.0001 -0.1706 0.1458 26 FE 4f0 -0.0003 -0.0009 0.0000 0.0011 -0.0001 0.0000 0.0001 -0.0010 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0000 0.0010 0.0000 0.0011 -0.0001 -0.0035 -0.0006 0.0003 0.0000 28 FE 4f2+ 0.0000 -0.0004 -0.0004 -0.0001 -0.0017 0.0001 0.0023 0.0009 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0003 0.0004 0.0012 0.0000 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0005 -0.0001 0.0700 0.0972 -0.1280 0.1887 0.0250 0.0078 0.0432 31 H1 1s -0.0005 0.0008 -0.0005 0.0008 0.0125 -0.0490 0.0796 0.0486 0.0903 -0.0517 32 H2 1s 0.0005 0.0009 0.0001 0.1292 -0.1045 -0.2529 -0.1909 0.0500 -0.0081 -0.0434 33 H2 1s -0.0011 0.0015 0.0005 0.0002 -0.0124 -0.0961 -0.0801 0.0977 -0.0900 0.0518 34 O1 1s -0.0006 -0.0032 -0.0037 -0.2639 -0.3512 -0.0072 0.0541 0.0263 0.0268 0.0108 35 O1 1s -0.0001 0.0046 0.0060 0.3038 0.4133 0.0193 -0.0954 -0.0302 0.0127 -0.1033 36 O1 2px -0.0005 -0.0034 -0.0036 0.0151 0.0316 -0.2668 0.3935 0.0610 0.0274 0.0776 37 O1 2px -0.0002 -0.0043 -0.0022 0.0059 0.0050 -0.2151 0.3276 0.0257 -0.0102 0.0928 38 O1 2px 0.0017 -0.0005 -0.0002 0.0232 0.0120 -0.0155 0.0605 -0.0262 -0.1068 0.1038 39 O23 1s -0.0012 -0.0062 0.0042 -0.4883 0.3788 -0.0136 -0.0545 0.0530 -0.0266 -0.0107 40 O23 1s -0.0001 0.0079 -0.0060 0.5613 -0.4454 0.0378 0.0970 -0.0612 -0.0133 0.1034 41 O23 2px 0.0006 0.0032 -0.0008 -0.0134 0.0221 0.2640 0.0971 -0.0613 0.4364 0.5931 42 O23 2px 0.0003 0.0040 0.0016 -0.0057 0.0043 0.2126 0.0874 -0.0261 0.3274 0.5253 43 O23 2px -0.0018 0.0005 0.0002 -0.0227 0.0085 0.0143 0.0117 0.0273 -0.1961 0.3296 44 O23 2py 0.0009 0.0055 -0.0042 -0.0234 0.0256 0.4569 0.4042 -0.1061 -0.2200 -0.2525 45 O23 2py 0.0004 0.0067 -0.0036 -0.0099 0.0038 0.3679 0.3328 -0.0449 -0.2005 -0.1957 46 O23 2py -0.0028 0.0008 -0.0004 -0.0392 0.0122 0.0255 0.0631 0.0462 -0.0094 -0.0699 47 N1 1s 0.0020 -0.0023 0.0017 0.0040 -0.0010 0.0257 0.0075 0.1519 0.0856 -0.0728 48 N1 2px 0.0001 0.0018 -0.0009 -0.0060 0.0016 -0.0582 -0.0180 -0.3637 -0.2114 0.1736 49 N1 2px -0.0009 0.0010 -0.0033 -0.0043 -0.0141 -0.0418 -0.0054 -0.2990 -0.3393 0.2945 50 N1 2py 0.0001 0.0031 -0.0019 -0.0105 0.0007 -0.1007 -0.0306 -0.6293 -0.3770 0.3209 51 N1 2py -0.0016 0.0019 -0.0013 -0.0064 0.0042 -0.0724 -0.0367 -0.5180 -0.3953 0.3212 52 N1 2pz 0.0002 0.0023 -0.0016 -0.0093 0.0007 -0.0827 -0.0237 -0.5031 -0.3146 0.2566 53 N1 2pz -0.0020 0.0066 -0.0019 -0.0058 -0.0004 -0.0809 -0.0272 -0.6240 -0.3321 0.2967 54 N2 1s 0.0010 -0.0012 -0.0015 0.0020 0.0007 0.0130 -0.0072 0.0763 -0.0851 0.0724 55 N2 2px -0.0001 -0.0019 -0.0019 0.0061 0.0007 0.0588 -0.0340 0.3654 -0.4300 0.3629 56 N2 2px 0.0007 -0.0013 -0.0026 0.0037 -0.0038 0.0426 -0.0334 0.3019 -0.5106 0.4246 57 N2 2pz 0.0001 0.0012 0.0014 -0.0047 -0.0001 -0.0418 0.0226 -0.2529 0.3128 -0.2553 58 N2 2pz -0.0009 0.0035 0.0017 -0.0030 0.0008 -0.0412 0.0262 -0.3137 0.3302 -0.2950 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0258 -1.0239 -0.9633 -0.1868 -0.1549 -0.1419 -0.0890 -0.0706 -0.0404 -0.0104 1 FE 1s -0.0015 0.0004 -0.0002 -0.0349 0.0001 0.0156 -0.0531 -0.0001 0.0001 0.0028 2 FE 1s -0.0027 0.0009 -0.0005 -0.0823 0.0001 0.0262 -0.1213 -0.0002 0.0002 0.0089 3 FE 1s -0.0039 0.0001 0.0001 -0.0574 0.0002 0.0644 -0.1086 -0.0001 0.0001 -0.0049 4 FE 1s 0.0556 -0.0039 0.0023 0.5340 -0.0009 -0.1019 1.0396 0.0019 -0.0019 -0.9963 5 FE 1s -0.0108 0.0010 -0.0008 0.0408 0.0006 0.7849 2.6164 0.0070 -0.0024 -0.3925 6 FE 1s -0.0028 0.0001 0.0000 0.9485 0.0001 -0.4247 -1.7760 -0.0041 0.0014 0.3796 7 FE 2px 0.0000 0.0009 0.0028 0.0000 0.0055 0.0000 0.0000 0.0048 0.0018 -0.0004 8 FE 2px 0.0002 0.0063 0.0201 0.0000 0.0402 0.0000 -0.0001 0.0347 0.0128 -0.0027 9 FE 2px 0.0003 0.0057 -0.0116 0.0000 -0.0187 0.0000 -0.0001 0.0269 0.0146 -0.0010 10 FE 2px -0.0011 -0.0207 0.0044 0.0002 0.5450 -0.0010 0.0028 -1.0371 0.1315 0.0213 11 FE 2px -0.0013 -0.0167 0.0763 0.0000 -1.8976 0.0017 -0.0041 1.4334 -0.7595 -0.0744 12 FE 2pz 0.0013 0.0000 0.0000 0.0003 0.0000 -0.0052 0.0031 0.0000 0.0000 -0.0086 13 FE 2pz 0.0093 -0.0002 -0.0001 0.0022 -0.0001 -0.0378 0.0228 0.0001 0.0001 -0.0632 14 FE 2pz 0.0034 -0.0002 0.0000 0.0462 0.0000 0.0207 0.0713 0.0002 0.0000 -0.0267 15 FE 2pz -0.0257 0.0011 -0.0004 -0.4248 0.0001 -0.4663 -0.7103 -0.0014 0.0015 1.0012 16 FE 2pz 0.0143 -0.0009 0.0002 0.4173 0.0012 2.3403 0.5460 -0.0012 -0.0052 -2.9636 17 FE 3d0 1.2067 -0.0689 0.0117 -0.0196 0.0000 -0.0298 -0.0281 -0.0002 -0.0003 -0.1214 18 FE 3d0 0.3840 -0.0204 0.0031 -0.0178 -0.0001 -0.0033 -0.0317 -0.0002 -0.0003 -0.1278 19 FE 3d0 0.0264 -0.0007 0.0001 0.0927 -0.0001 -0.3754 0.3525 0.0018 0.0018 1.4390 20 FE 3d1+ -0.0087 -0.3633 -1.2051 0.0001 0.0091 -0.0001 0.0003 -0.0417 0.0863 -0.0016 21 FE 3d1+ -0.0029 -0.1070 -0.3297 0.0000 -0.0331 0.0001 -0.0001 0.0450 0.0284 -0.0012 22 FE 3d1+ -0.0016 -0.0115 0.0999 -0.0003 0.2571 0.0000 -0.0006 0.1915 -0.0990 0.0235 23 FE 3d2+ -0.0708 -1.1939 0.3842 0.0000 0.0235 0.0002 -0.0001 0.0579 0.0446 -0.0013 24 FE 3d2+ -0.0211 -0.3384 0.1020 0.0000 0.0166 0.0001 0.0002 -0.0363 0.0502 -0.0017 25 FE 3d2+ 0.0027 0.0356 -0.1201 -0.0002 -0.0864 0.0004 -0.0022 0.9352 -0.3946 0.0323 26 FE 4f0 -0.0021 0.0001 0.0002 -0.0008 0.0001 0.0007 -0.0014 0.0006 0.0006 0.0039 27 FE 4f1+ 0.0000 0.0004 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0004 0.0002 28 FE 4f2+ -0.0001 -0.0008 0.0008 0.0001 0.0000 -0.0003 0.0000 -0.0010 -0.0027 -0.0006 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0197 -0.0030 0.0380 0.0151 -0.0043 -0.0217 0.0420 -0.0382 0.0456 0.0014 31 H1 1s 0.0047 -0.0119 0.0609 -0.0613 -0.0752 0.0308 -0.1789 0.3692 -0.2414 -0.1095 32 H2 1s 0.0401 -0.0003 -0.0373 0.0301 0.0042 -0.0433 0.0834 0.0384 -0.0455 0.0040 33 H2 1s 0.0126 0.0110 -0.0610 -0.1229 0.0747 0.0617 -0.3560 -0.3718 0.2422 -0.2014 34 O1 1s 0.0051 -0.0168 0.0610 0.0402 -0.0385 -0.0391 0.0599 -0.0497 0.0332 -0.0253 35 O1 1s -0.0249 0.0347 -0.0928 -0.1270 0.2063 0.1228 -0.2236 0.0414 -0.0289 0.0406 36 O1 2px 0.0281 -0.0136 0.0852 -0.0264 0.0622 0.0226 -0.0308 0.1073 -0.1033 -0.0257 37 O1 2px 0.0373 -0.0166 0.0940 0.0025 0.1212 0.0509 0.0096 0.0717 -0.1459 -0.0082 38 O1 2px 0.0158 0.0009 -0.0024 0.2504 0.4278 -0.0997 0.7336 -1.8740 1.3514 0.0181 39 O23 1s 0.0142 0.0156 -0.0608 0.0801 0.0383 -0.0781 0.1190 0.0501 -0.0332 -0.0552 40 O23 1s -0.0573 -0.0304 0.0916 -0.2534 -0.2056 0.2456 -0.4462 -0.0430 0.0289 0.0909 41 O23 2px -0.0352 -0.1309 0.0026 0.0262 0.1077 -0.0225 0.0304 -0.0536 -0.1241 0.0223 42 O23 2px -0.0448 -0.1273 -0.0001 -0.0027 0.0731 -0.0508 -0.0099 -0.0924 -0.1840 0.0039 43 O23 2px -0.0148 0.0067 -0.0997 -0.2506 0.7463 0.0986 -0.7278 -0.3844 0.9503 0.0909 44 O23 2py -0.0478 0.0658 0.0954 0.0457 0.0094 -0.0390 0.0524 0.1551 -0.0471 0.0489 45 O23 2py -0.0646 0.0619 0.1064 -0.0045 0.0974 -0.0882 -0.0175 0.1359 -0.0615 0.0240 46 O23 2py -0.0278 0.0000 0.0536 -0.4330 0.0638 0.1706 -1.2576 -1.9494 1.0129 -0.0086 47 N1 1s -0.0007 -0.0026 0.0207 -0.0603 0.0211 -0.0318 -0.0722 0.0035 0.0121 -0.0201 48 N1 2px -0.0016 0.0009 -0.0624 0.0400 -0.1088 -0.0393 0.0840 -0.1895 -0.2656 -0.0426 49 N1 2px 0.0111 0.0272 -0.1172 -0.0034 -0.0143 -0.2096 0.1394 -0.9423 -0.6364 0.0241 50 N1 2py -0.0013 0.0259 -0.1037 0.0691 0.0415 -0.0681 0.1446 0.0919 0.2483 -0.0977 51 N1 2py 0.0180 0.0295 -0.1599 -0.0064 0.1746 -0.3624 0.2368 0.4710 0.6247 -0.0163 52 N1 2pz 0.0154 0.0123 -0.0875 0.0839 0.0120 0.1611 0.1509 -0.0955 -0.1203 0.3945 53 N1 2pz -0.0114 0.0281 -0.1332 0.0502 0.0875 0.1536 0.1593 -0.2971 -0.3393 0.9932 54 N2 1s 0.0000 0.0026 -0.0207 -0.0302 -0.0212 -0.0159 -0.0361 -0.0038 -0.0120 -0.0091 55 N2 2px 0.0037 0.0224 -0.1211 -0.0399 -0.0185 0.0393 -0.0836 -0.0161 0.0825 0.0639 56 N2 2px -0.0053 0.0404 -0.1977 0.0036 0.1441 0.2092 -0.1370 -0.0648 0.2233 0.0438 57 N2 2pz 0.0061 -0.0132 0.0877 0.0420 -0.0118 0.0809 0.0752 0.0965 0.1215 0.2026 58 N2 2pz -0.0094 -0.0270 0.1332 0.0251 -0.0875 0.0777 0.0787 0.2985 0.3422 0.5127 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0087 0.0048 0.0534 0.0591 0.1265 0.1493 0.1837 0.2116 0.2186 0.2878 1 FE 1s -0.0002 -0.0066 -0.0004 0.1762 0.0000 -0.0107 0.0191 -0.0001 0.0002 -0.0001 2 FE 1s -0.0005 0.0177 -0.0008 0.3469 -0.0001 -0.0722 0.0292 -0.0002 0.0004 -0.0002 3 FE 1s -0.0005 -0.1424 -0.0012 0.6160 0.0007 0.1998 0.1007 0.0001 0.0003 -0.0001 4 FE 1s 0.0481 3.4886 0.0021 -4.2850 -0.0158 -6.2047 1.3502 0.0008 0.0021 -0.0015 5 FE 1s 0.0069 -2.0574 -0.0044 3.3348 0.0052 2.0005 -0.9036 -0.0004 -0.0011 0.0010 6 FE 1s -0.0132 0.0838 0.0016 -0.6102 0.0008 0.2818 0.2528 0.0002 -0.0002 -0.0001 7 FE 2px -0.0099 0.0000 -0.0032 0.0000 -0.0276 0.0001 0.0000 0.0079 0.0008 0.0172 8 FE 2px -0.0720 0.0000 -0.0233 -0.0001 -0.2025 0.0006 0.0001 0.0580 0.0059 0.1271 9 FE 2px -0.0257 0.0001 0.0108 0.0000 -0.1547 0.0004 0.0001 0.0535 0.0530 0.0826 10 FE 2px 0.5795 -0.0014 0.0302 0.0006 2.4435 -0.0078 -0.0011 -0.8236 -1.1328 0.1113 11 FE 2px -2.0928 0.0054 -1.4496 -0.0042 0.0359 0.0021 -0.0006 0.0533 0.8325 -1.5176 12 FE 2pz 0.0004 0.0150 0.0000 0.0051 0.0001 0.0290 0.0024 0.0000 0.0000 0.0000 13 FE 2pz 0.0026 0.1099 -0.0002 0.0373 0.0005 0.2132 0.0175 0.0001 -0.0003 0.0002 14 FE 2pz 0.0009 0.0052 -0.0001 0.0426 0.0004 0.1503 -0.0288 -0.0001 -0.0003 0.0002 15 FE 2pz -0.0396 -1.1776 0.0042 -1.0057 -0.0019 -0.4938 -0.8424 -0.0006 0.0027 -0.0005 16 FE 2pz 0.1120 1.5260 -0.0050 0.4441 -0.0018 -0.5725 -0.0050 0.0003 0.0002 0.0000 17 FE 3d0 0.0043 -0.0951 -0.0002 0.0472 -0.0002 -0.1031 0.1449 0.0004 0.0002 -0.0001 18 FE 3d0 0.0049 0.0162 0.0000 -0.0814 -0.0002 -0.1137 0.2228 0.0006 0.0002 -0.0002 19 FE 3d0 -0.0546 -0.2906 0.0015 1.1279 0.0002 1.2677 -4.3470 -0.0049 -0.0026 0.0013 20 FE 3d1+ -0.0377 0.0000 -0.0158 -0.0004 -0.0676 0.0003 0.0001 -0.0622 0.0834 -0.0809 21 FE 3d1+ -0.0342 0.0001 -0.0261 0.0000 0.0964 -0.0001 -0.0001 -0.1327 0.0570 -0.0687 22 FE 3d1+ 0.6506 -0.0003 0.9352 0.0024 0.1057 -0.0006 -0.0015 2.0797 0.3142 1.3976 23 FE 3d2+ -0.0451 0.0004 -0.0359 0.0002 0.0376 0.0003 -0.0002 -0.1532 0.0320 0.0738 24 FE 3d2+ -0.0539 0.0003 -0.0668 -0.0003 -0.0644 0.0003 -0.0001 -0.1565 -0.0587 0.0481 25 FE 3d2+ 0.9053 -0.0014 0.9843 0.0018 0.1996 -0.0002 -0.0033 3.2139 -0.4499 -2.0427 26 FE 4f0 -0.0008 -0.0019 0.0003 0.0035 0.0008 -0.0017 -0.0010 0.0001 0.0001 0.0007 27 FE 4f1+ -0.0023 -0.0004 0.0034 -0.0008 -0.0012 0.0000 0.0004 0.0009 0.0055 0.0020 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0026 -0.0038 -0.0054 29 FE 4f3+ 0.0005 0.0020 -0.0001 0.0008 -0.0006 -0.0061 0.0020 -0.0008 0.0003 0.0004 30 H1 1s -0.0087 0.0725 0.0398 -0.0620 0.0149 0.0797 -0.0392 -0.0111 0.1762 -0.0221 31 H1 1s -0.1665 0.2243 0.0733 -0.4623 0.2344 0.8684 -0.1727 0.1490 2.3490 -0.7346 32 H2 1s 0.0092 0.1445 -0.0394 -0.1238 -0.0144 0.1585 -0.0782 0.0109 -0.1763 0.0223 33 H2 1s 0.1799 0.4434 -0.0703 -0.9229 -0.2290 1.7295 -0.3444 -0.1495 -2.3499 0.7358 34 O1 1s 0.0447 0.0224 0.0319 -0.0729 0.0511 0.0717 0.0263 -0.0225 0.0364 -0.0773 35 O1 1s -0.0981 -0.0549 -0.1072 0.2785 -0.5604 -0.6294 -0.0803 0.0753 -0.3415 1.1290 36 O1 2px 0.0151 -0.0823 -0.0708 -0.0652 0.0251 0.0161 0.0231 -0.0577 -0.2224 0.0464 37 O1 2px 0.0501 -0.1825 -0.1677 -0.0109 0.0992 0.0013 -0.0414 -0.2193 -0.7216 0.0102 38 O1 2px 0.7410 0.8461 0.7417 0.4317 -0.4006 -1.3154 -0.3346 -0.5442 -2.0647 2.1174 39 O23 1s -0.0414 0.0450 -0.0315 -0.1457 -0.0503 0.1431 0.0524 0.0224 -0.0368 0.0772 40 O23 1s 0.0926 -0.1100 0.1053 0.5569 0.5557 -1.2609 -0.1624 -0.0755 0.3441 -1.1306 41 O23 2px -0.1282 0.0826 -0.1529 0.0647 -0.0181 -0.0162 -0.0234 0.2129 -0.1008 0.0801 42 O23 2px -0.1972 0.1825 -0.3250 0.0100 0.0579 -0.0027 0.0407 0.5483 -0.2845 0.0561 43 O23 2px 2.4261 -0.8554 2.9939 -0.4212 -1.0848 1.3117 0.3364 1.4046 -1.7327 1.1403 44 O23 2py 0.0888 0.1418 0.0062 0.1124 0.0387 -0.0280 -0.0398 -0.1893 -0.1977 0.0072 45 O23 2py 0.1721 0.3145 -0.0066 0.0185 0.0806 -0.0047 0.0723 -0.5696 -0.6677 -0.0210 46 O23 2py -0.5537 -1.4719 -0.8653 -0.7437 0.1768 2.2704 0.5830 -1.4374 -1.3840 1.7880 47 N1 1s -0.0170 0.1050 -0.0268 0.0755 -0.0628 0.0354 0.0373 0.0084 -0.0061 -0.0733 48 N1 2px 0.3685 -0.0792 -0.1534 -0.1168 -0.1632 -0.0378 -0.0727 -0.1402 0.1056 0.0312 49 N1 2px 1.0198 -0.2335 -0.7939 -0.4112 -0.6307 -0.3299 -0.9936 -1.8744 0.6484 1.0005 50 N1 2py 0.0254 -0.1352 -0.0572 -0.2021 0.1178 -0.0668 -0.1265 0.1000 -0.0760 -0.0972 51 N1 2py 0.3170 -0.3985 0.1492 -0.7101 1.2367 -0.5786 -1.7267 1.3348 -0.3407 -0.0429 52 N1 2pz -0.1049 -0.0486 0.2305 -0.2169 -0.0282 -0.0088 0.2857 -0.0564 -0.1012 -0.1404 53 N1 2pz -0.3180 -0.2777 0.8712 -1.3430 0.4202 -0.6877 2.3996 -0.7423 -0.3329 0.0850 54 N2 1s 0.0186 0.0525 0.0265 0.0379 0.0629 0.0174 0.0186 -0.0084 0.0059 0.0732 55 N2 2px 0.2011 0.0773 -0.1270 0.1163 0.0208 0.0384 0.0728 0.0169 -0.0131 -0.0691 56 N2 2px 0.7848 0.2274 -0.2714 0.4098 0.7601 0.3298 0.9945 0.2218 0.0279 0.4624 57 N2 2pz 0.0829 -0.0249 -0.2295 -0.1091 0.0285 -0.0043 0.1427 0.0565 0.1011 0.1406 58 N2 2pz 0.2628 -0.1409 -0.8669 -0.6741 -0.4199 -0.3410 1.1984 0.7456 0.3346 -0.0859 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3432 0.6522 0.7814 0.8301 0.9125 1.1554 1.1939 1.2357 1.2766 1 FE 1s 0.1208 0.0436 0.0000 0.0027 -0.0003 0.0001 -0.0130 0.0001 0.0001 2 FE 1s 0.2329 0.1831 0.0000 0.0706 -0.0007 0.0002 -0.0313 0.0003 0.0006 3 FE 1s 0.4899 -0.2378 -0.0003 -0.2662 -0.0003 0.0000 -0.0554 -0.0003 -0.0010 4 FE 1s -3.5847 2.3330 -0.0025 -0.0172 -0.0005 -0.0030 1.8830 0.0044 0.0051 5 FE 1s -0.2329 -0.4367 0.0006 -0.0071 0.0003 -0.0012 0.4513 -0.0011 -0.0043 6 FE 1s 0.3081 -0.2149 0.0001 -0.0043 0.0000 0.0006 -0.2442 0.0001 0.0011 7 FE 2px 0.0000 0.0000 -0.0273 0.0001 -0.0133 -0.0118 0.0000 -0.0148 0.0037 8 FE 2px -0.0001 -0.0002 -0.2055 0.0008 -0.1009 -0.0906 0.0001 -0.1137 0.0285 9 FE 2px -0.0001 0.0002 0.1248 -0.0004 0.0476 0.0933 -0.0001 0.0862 -0.0093 10 FE 2px 0.0016 -0.0005 -0.0807 0.0000 0.0975 -0.8527 -0.0002 0.0253 0.3545 11 FE 2px -0.0007 0.0008 0.6281 -0.0029 0.6168 0.4834 -0.0009 0.2936 -0.7157 12 FE 2pz -0.0186 0.0382 0.0000 -0.0019 0.0000 0.0000 -0.0056 0.0000 0.0000 13 FE 2pz -0.1369 0.2867 -0.0004 -0.0145 -0.0002 0.0001 -0.0431 0.0000 0.0000 14 FE 2pz -0.1872 -0.1355 0.0004 0.1220 0.0003 0.0000 0.0432 0.0000 0.0002 15 FE 2pz 2.6488 -0.0880 0.0003 -0.0911 -0.0003 0.0015 -0.9282 -0.0011 -0.0010 16 FE 2pz -0.3307 -0.4940 -0.0014 -0.7617 -0.0012 -0.0003 0.1076 -0.0021 -0.0054 17 FE 3d0 0.0281 -0.2356 0.0022 0.8381 0.0023 -0.0005 0.1047 -0.0002 -0.0006 18 FE 3d0 0.1602 0.3805 -0.0042 -1.5586 -0.0030 0.0001 -0.1252 0.0003 0.0011 19 FE 3d0 -1.8533 -0.6750 0.0054 2.0383 0.0038 0.0008 -0.2368 -0.0036 -0.0051 20 FE 3d1+ -0.0004 0.0000 0.3208 0.0002 -0.4565 -0.5308 -0.0017 0.0389 -0.2013 21 FE 3d1+ 0.0001 -0.0003 -0.9938 0.0005 0.8301 1.2820 0.0036 -0.0739 0.4203 22 FE 3d1+ -0.0006 0.0006 1.0610 -0.0009 -0.7672 -0.2001 -0.0015 0.4891 -0.2171 23 FE 3d2+ 0.0001 0.0004 0.0504 0.0001 -0.6256 0.4837 0.0014 0.1118 0.1694 24 FE 3d2+ -0.0002 0.0005 0.1614 -0.0036 1.4427 -1.1419 -0.0035 -0.2548 -0.4170 25 FE 3d2+ 0.0000 -0.0012 -0.5963 0.0061 -2.0404 0.6570 0.0022 0.7463 0.2473 26 FE 4f0 0.0064 -0.0046 0.0005 0.0108 0.0003 0.0005 -0.0013 0.0006 -0.0002 27 FE 4f1+ 0.0004 0.0000 0.0040 -0.0001 -0.0029 0.0030 -0.0002 0.0000 -0.0067 28 FE 4f2+ 0.0003 0.0000 -0.0007 -0.0001 -0.0034 -0.0074 0.0001 -0.0059 0.0018 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0278 0.0848 0.1708 -0.0886 0.0355 -0.4713 0.7693 0.0847 0.7348 31 H1 1s 1.4286 -0.3440 -0.1352 0.1170 0.2173 1.2445 -1.3813 -0.0711 -1.5307 32 H2 1s 0.0562 0.1690 -0.1715 -0.1753 -0.0362 0.4665 1.5357 -0.0820 -0.7384 33 H2 1s 2.8638 -0.6887 0.1372 0.2346 -0.2168 -1.2361 -2.7542 0.0654 1.5314 34 O1 1s -0.0312 -0.0130 0.0177 0.0122 -0.0007 -0.1768 0.0196 -0.0147 0.0242 35 O1 1s -0.0383 -0.0369 0.2494 -0.1200 0.0801 -0.0771 0.2209 -0.0103 0.3296 36 O1 2px -0.2466 0.0926 0.0819 -0.0400 -0.0660 -0.0025 -0.2580 0.0573 -0.3759 37 O1 2px -0.7202 0.0373 0.1126 0.1003 0.0170 -0.5129 0.2316 -0.1392 0.2665 38 O1 2px -1.4330 0.2721 -0.0086 0.1335 -0.0585 -1.1085 0.7947 -0.1176 1.0678 39 O23 1s -0.0621 -0.0261 -0.0176 0.0246 0.0008 0.1766 0.0402 0.0148 -0.0238 40 O23 1s -0.0776 -0.0747 -0.2500 -0.2380 -0.0805 0.0751 0.4394 0.0108 -0.3313 41 O23 2px 0.2463 -0.0923 -0.2244 0.0398 0.2213 -0.0255 0.2557 0.0443 -0.1563 42 O23 2px 0.7213 -0.0373 0.3385 -0.1012 -0.1955 -0.1580 -0.2304 0.0275 0.0882 43 O23 2px 1.4356 -0.2732 -0.6350 -0.1285 -1.4836 -0.5330 -0.7914 0.0109 0.9078 44 O23 2py 0.4266 -0.1598 0.2246 0.0686 -0.2032 0.0100 0.4432 0.0417 -0.3436 45 O23 2py 1.2495 -0.0652 -0.0656 -0.1738 0.1316 -0.5000 -0.3994 -0.1778 0.2527 46 O23 2py 2.4861 -0.4711 0.3566 -0.2339 0.7885 -0.9668 -1.3742 -0.1443 0.7123 47 N1 1s -0.0280 0.1293 -0.1239 0.0446 -0.0489 -0.0194 -0.0025 -0.0128 0.0123 48 N1 2px -0.0920 -0.5727 0.0385 -0.1526 0.2390 0.0285 -0.0364 1.2818 -0.8006 49 N1 2px 0.0378 0.4993 -0.7968 0.3888 0.2590 0.0373 -0.1175 -1.2232 0.7119 50 N1 2py -0.1592 -0.9913 0.7012 -0.2658 0.1486 0.3768 -0.0588 -1.0378 0.0634 51 N1 2py 0.0659 0.8646 -0.7577 0.6745 -0.7176 -0.0874 -0.2053 0.8594 0.2483 52 N1 2pz -0.0799 -0.5040 0.4009 -0.2524 0.2084 0.2594 0.2218 0.5603 0.4796 53 N1 2pz 0.7962 1.4719 -0.8164 -0.0426 -0.1680 -0.1433 -0.0004 -0.5150 -0.1263 54 N2 1s -0.0140 0.0649 0.1239 0.0218 0.0491 0.0194 -0.0012 0.0129 -0.0121 55 N2 2px 0.0919 0.5736 0.6261 0.1505 0.2489 0.3396 0.0359 -0.2603 -0.3513 56 N2 2px -0.0377 -0.5010 -1.0562 -0.3837 -0.4933 -0.0578 0.1189 0.1355 0.5751 57 N2 2pz -0.0400 -0.2526 -0.4012 -0.1244 -0.2093 -0.2600 0.1104 -0.5645 -0.4907 58 N2 2pz 0.3973 0.7369 0.8143 -0.0249 0.1672 0.1435 -0.0013 0.5218 0.1414 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1084 -1.5350 -0.9073 -0.7956 -0.7471 -0.7158 -1.0372 -0.9807 -0.1549 -0.0707 1 FE 2py -0.1580 -0.0091 0.0131 -0.0115 -0.0047 0.0000 -0.0007 0.0025 0.0055 -0.0047 2 FE 2py -1.0477 -0.0634 0.0932 -0.0820 -0.0337 0.0000 -0.0049 0.0182 0.0400 -0.0343 3 FE 2py -0.5508 -0.0196 0.0319 -0.0648 -0.0503 0.0007 -0.0050 -0.0117 -0.0187 -0.0268 4 FE 2py -0.0049 0.0469 -0.0751 0.1090 0.0618 -0.0005 0.0188 0.0048 0.5451 1.0355 5 FE 2py -0.0002 -0.0026 -0.0073 0.2187 0.2167 -0.0032 0.0160 0.0690 -1.8975 -1.4338 6 FE 3d2- -0.0009 -0.0200 0.0427 0.0890 -0.0330 0.0012 -1.2034 -0.4025 -0.0224 0.0552 7 FE 3d2- -0.0005 -0.0174 0.0180 0.0850 -0.0098 0.0007 -0.3219 -0.1013 -0.0159 -0.0380 8 FE 3d2- 0.0012 -0.0076 0.0441 0.1721 0.1482 -0.0025 0.0368 0.1091 0.0871 0.9343 9 FE 3d1- -0.0012 -0.0316 0.1211 0.0488 0.0797 -0.0014 0.3826 -1.2150 0.0086 0.0401 10 FE 3d1- -0.0005 -0.0307 0.0644 0.0650 0.0920 -0.0014 0.1053 -0.3117 -0.0334 -0.0463 11 FE 3d1- -0.0017 0.0010 0.0277 0.1413 0.1485 -0.0023 0.0077 0.0937 0.2569 -0.1906 12 FE 4f3- 0.0019 0.0001 0.0000 0.0004 0.0003 -0.0035 0.0000 0.0002 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0023 -0.0015 0.0038 -0.0002 -0.0008 -0.0009 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0003 -0.0003 -0.0002 0.0012 15 H2 1s -0.0002 -0.1728 -0.3295 -0.0209 0.0713 -0.0015 -0.0015 -0.0580 0.0073 -0.0665 16 H2 1s -0.0012 -0.0215 -0.1363 -0.1594 -0.0935 0.0010 -0.0180 -0.0959 0.1295 0.6409 17 O1 2py -0.0008 0.0037 -0.0706 0.2877 -0.3758 -0.3468 0.0724 -0.0220 0.0512 0.0720 18 O1 2py -0.0017 0.0012 -0.0544 0.2269 -0.3252 -0.2931 0.0710 -0.0265 0.0083 0.0856 19 O1 2py -0.0002 0.0008 -0.0105 -0.0939 -0.1888 -0.0826 -0.0057 -0.0584 0.3543 -0.3698 20 O23 1s -0.0067 0.6250 -0.0961 -0.0506 0.0165 -0.0008 -0.0252 -0.0992 0.0664 -0.0867 21 O23 1s 0.0103 -0.7351 0.1713 -0.0125 -0.1766 0.0035 0.0505 0.1496 -0.3568 0.0730 22 O23 2px 0.0039 0.0248 0.4046 -0.2116 0.2421 -0.6253 -0.0547 0.0852 0.0094 -0.1547 23 O23 2px 0.0032 0.0034 0.3343 -0.1932 0.1872 -0.5280 -0.0515 0.0963 0.0975 -0.1357 24 O23 2px 0.0001 0.0107 0.0629 -0.0078 0.0678 -0.1503 0.0036 0.0479 0.0633 1.9450 25 O23 2py 0.0053 0.0502 0.5610 0.1951 -0.2864 0.3642 0.0498 0.1036 0.1185 -0.1245 26 O23 2py 0.0019 0.0083 0.4710 0.1073 -0.2866 0.3080 0.0525 0.1138 0.1853 -0.0637 27 O23 2py 0.0000 0.0196 0.0895 -0.2051 -0.2485 0.0899 -0.0053 -0.0335 0.8198 2.6289 28 N1 1s -0.0028 -0.0014 0.0099 0.1470 0.1277 -0.0018 0.0036 0.0318 0.0367 -0.0062 29 N1 2px 0.0019 0.0003 -0.0230 -0.3745 -0.3254 -0.0001 -0.0223 -0.0939 0.0415 -0.0913 30 N1 2px 0.0015 0.0041 -0.0301 -0.3940 -0.3265 0.0073 -0.0265 -0.1448 0.1748 -0.4700 31 N1 2py 0.0032 0.0018 -0.0404 -0.6417 -0.5514 0.0106 -0.0260 -0.1644 -0.0612 0.0841 32 N1 2py 0.0048 -0.0095 -0.0342 -0.7910 -0.6756 0.0081 -0.0544 -0.2735 0.1871 0.3985 33 N1 2pz 0.0028 0.0005 -0.0302 -0.5408 -0.4508 0.0063 -0.0190 -0.1369 0.0201 0.1659 34 N1 2pz 0.0033 -0.0011 -0.0370 -0.5707 -0.5209 0.0076 -0.0418 -0.2087 0.1508 0.5135 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0028 0.0062 -0.0009 -0.0667 0.1217 36 N2 2py 0.0013 -0.0083 0.0090 -0.0549 -0.0554 0.0022 -0.0044 -0.0114 -0.0583 0.6079 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0407 -0.0088 -0.0016 0.0535 0.0729 0.1265 0.2109 0.2186 0.2878 0.7809 1 FE 2py -0.0018 -0.0098 0.0001 -0.0031 0.0000 0.0276 0.0078 -0.0010 0.0172 0.0271 2 FE 2py -0.0133 -0.0718 0.0011 -0.0231 0.0002 0.2021 0.0575 -0.0071 0.1271 0.2040 3 FE 2py -0.0148 -0.0255 0.0004 0.0109 0.0002 0.1547 0.0519 -0.0541 0.0830 -0.1240 4 FE 2py -0.1257 0.5794 -0.0081 0.0294 -0.0022 -2.4464 -0.7919 1.1507 0.1064 0.0788 5 FE 2py 0.7392 -2.1036 0.0261 -1.4458 -0.0021 -0.0309 0.0347 -0.8341 -1.5174 -0.6208 6 FE 3d2- 0.0426 0.0428 -0.0007 0.0345 0.0000 0.0365 0.1490 0.0271 -0.0714 0.0537 7 FE 3d2- 0.0491 0.0523 -0.0007 0.0655 0.0001 -0.0652 0.1498 -0.0641 -0.0461 0.1497 8 FE 3d2- -0.4052 -0.9071 0.0121 -0.9835 -0.0015 0.1980 -3.2212 -0.3572 2.0392 -0.5772 9 FE 3d1- -0.0823 -0.0353 0.0005 -0.0149 0.0001 0.0654 -0.0620 -0.0789 -0.0784 -0.3203 10 FE 3d1- -0.0257 -0.0327 0.0004 -0.0255 -0.0001 -0.0981 -0.1311 -0.0508 -0.0661 1.0065 11 FE 3d1- 0.1061 0.6532 -0.0085 0.9347 0.0019 -0.1049 2.0653 -0.3722 1.3987 -1.0715 12 FE 4f3- -0.0005 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0023 -0.0041 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0022 0.0000 0.0016 0.0000 0.0018 0.0000 -0.0062 0.0017 -0.0040 15 H2 1s 0.0795 0.0148 -0.0002 -0.0685 -0.0002 0.0248 0.0275 0.3046 0.0384 0.2958 16 H2 1s -0.4145 0.3008 -0.0036 -0.1232 -0.0005 0.3942 -0.1483 4.0771 1.2694 -0.2425 17 O1 2py 0.0485 -0.0911 -0.0663 -0.0781 0.0666 0.0203 0.1621 -0.0107 0.0385 0.1789 18 O1 2py 0.0738 -0.1507 -0.1433 -0.1602 0.2037 -0.0056 0.4372 -0.0622 0.0347 -0.1894 19 O1 2py -0.1695 1.3883 0.6471 1.7467 -1.3063 0.5931 1.1261 0.4349 0.0556 0.4109 20 O23 1s 0.0573 -0.0758 0.0010 -0.0546 0.0000 0.0874 0.0404 0.0628 0.1341 0.0313 21 O23 1s -0.0500 0.1667 -0.0025 0.1838 -0.0004 -0.9654 -0.1447 -0.5936 -1.9579 0.4310 22 O23 2px 0.0471 0.0882 -0.1174 0.0057 0.1152 -0.0393 -0.1848 0.2025 0.0061 -0.2265 23 O23 2px 0.0623 0.1682 -0.2532 -0.0076 0.3531 -0.0820 -0.5516 0.6832 -0.0232 0.0643 24 O23 2px -1.0180 -0.5311 1.1576 -0.8613 -2.2706 -0.1749 -1.3977 1.4253 1.7844 -0.3501 25 O23 2py 0.1785 -0.0242 0.0674 -0.1452 -0.0671 -0.0271 0.0034 0.3293 0.0876 -0.0356 26 O23 2py 0.2556 0.0002 0.1449 -0.3312 -0.2052 -0.1524 -0.0804 1.0586 0.0297 -0.2661 27 O23 2py -2.1011 1.8097 -0.6862 1.9858 1.3142 0.8793 -0.1711 3.3403 3.2018 0.2140 28 N1 1s -0.0213 -0.0312 0.0005 -0.0460 0.0000 0.1091 0.0150 0.0101 -0.1268 0.2137 29 N1 2px -0.2471 0.0291 0.3514 -0.0581 0.3109 -0.1189 0.1026 0.0733 -0.0973 -0.6982 30 N1 2px -0.6175 0.3374 1.0161 0.1450 1.2941 -1.2417 1.3453 0.3030 -0.0427 0.7511 31 N1 2py -0.0180 0.3902 -0.2082 -0.2208 -0.1802 0.0260 -0.0250 -0.0167 -0.0810 -0.8422 32 N1 2py -0.0737 1.3789 -0.6069 -0.6277 -0.7496 -0.8046 -0.3383 -0.2440 0.9512 1.6684 33 N1 2pz 0.2090 -0.1568 0.0015 0.3983 0.0005 0.0483 -0.0934 0.1776 -0.2430 -0.6901 34 N1 2pz 0.5884 -0.4891 0.0049 1.5046 0.0018 -0.7304 -1.2745 0.6127 0.1469 1.4096 35 N2 2py 0.2062 0.1779 0.2007 -0.0612 0.1794 0.1155 -0.1014 -0.0719 0.0437 0.1838 36 N2 2py 0.5012 0.4201 0.5832 -0.4436 0.7459 0.6709 -1.3340 -0.3839 0.5123 0.1834 Orbital 21 22 23 24 25 26 Energy 0.9093 1.1535 1.2355 1.2649 1.2766 1.2934 1 FE 2py 0.0136 -0.0119 -0.0148 0.0000 0.0035 0.0001 2 FE 2py 0.1028 -0.0913 -0.1136 0.0001 0.0270 0.0006 3 FE 2py -0.0486 0.0941 0.0859 -0.0006 -0.0083 -0.0002 4 FE 2py -0.0970 -0.8517 0.0264 0.0020 0.3582 0.0022 5 FE 2py -0.6239 0.4798 0.2971 -0.0017 -0.7179 -0.0060 6 FE 3d2- -0.6153 -0.4784 -0.1090 -0.0006 -0.1655 -0.0010 7 FE 3d2- 1.4490 1.1475 0.2521 0.0014 0.4143 0.0026 8 FE 3d2- -2.0539 -0.6638 -0.7452 0.0062 -0.2529 -0.0045 9 FE 3d1- 0.4445 -0.5246 0.0388 0.0019 -0.1957 -0.0031 10 FE 3d1- -0.8233 1.2880 -0.0760 -0.0054 0.4157 0.0072 11 FE 3d1- 0.7620 -0.2014 0.4890 -0.0024 -0.2139 -0.0035 12 FE 4f3- 0.0000 -0.0005 0.0002 -0.0187 0.0003 0.0011 13 FE 4f2- -0.0035 0.0076 0.0059 0.0003 -0.0015 0.0003 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0000 -0.0067 0.0000 15 H2 1s 0.0652 0.8002 -0.1423 0.0041 -1.2864 -0.0135 16 H2 1s 0.3766 -2.1252 0.1171 -0.0044 2.6728 0.0283 17 O1 2py -0.1673 -0.0159 0.0118 0.5634 0.0242 -0.1796 18 O1 2py 0.1329 0.0661 0.0625 -0.7546 -0.0325 0.2222 19 O1 2py 0.9770 0.0160 0.0492 0.5911 0.2527 0.0792 20 O23 1s -0.0009 0.3061 0.0252 -0.0014 -0.0434 0.0003 21 O23 1s 0.1425 0.1261 0.0201 0.0014 -0.5736 -0.0054 22 O23 2px 0.2004 0.0082 0.0426 0.9617 -0.3380 -0.3069 23 O23 2px -0.1288 -0.5012 -0.1776 -1.2814 0.2470 0.3755 24 O23 2px -0.7958 -0.9647 -0.1406 1.0178 0.7175 0.1401 25 O23 2py 0.0143 -0.0178 0.0917 -0.5537 -0.5556 0.1689 26 O23 2py 0.0406 -0.7356 -0.1746 0.7429 0.3868 -0.2119 27 O23 2py 0.5774 -1.6391 -0.1588 -0.5880 1.7409 -0.0593 28 N1 1s 0.0869 -0.0339 -0.0226 -0.0002 0.0213 0.0004 29 N1 2px -0.1568 0.3781 -1.0318 0.4283 0.0438 1.3392 30 N1 2px 0.7282 -0.0849 0.8532 -0.4470 0.2643 -1.0600 31 N1 2py -0.4187 0.4651 0.0850 -0.2406 -0.7266 -0.7733 32 N1 2py 0.5848 -0.0627 -0.2342 0.2489 0.9962 0.6196 33 N1 2pz -0.3674 0.4550 0.9672 -0.0058 0.8432 -0.0020 34 N1 2pz 0.3013 -0.2483 -0.8942 0.0066 -0.2357 0.0050 35 N2 2py -0.0737 -0.0951 0.9489 0.2428 -0.4165 0.7648 36 N2 2py -0.3379 0.0424 -0.8671 -0.2506 0.2810 -0.6103 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6760 -3.1066 -3.1084 -0.8754 -0.7868 -0.7747 -0.7520 -0.9765 -1.0374 -0.8171 1 FE 1s -0.6131 -0.0007 0.0000 -0.0965 0.0001 -0.0002 -0.0169 -0.0004 0.0001 0.0062 2 FE 1s -1.0869 0.0006 0.0002 -0.2030 0.0002 -0.0004 -0.0374 -0.0010 0.0004 0.0095 3 FE 1s -0.7211 -0.0080 -0.0005 -0.1922 0.0000 -0.0005 -0.0379 -0.0006 -0.0006 0.0334 4 FE 1s -0.0273 0.0207 0.0014 0.1409 0.0058 0.0018 0.5323 0.0049 0.0034 -0.1753 5 FE 1s 0.0264 0.0185 0.0018 0.2235 -0.0173 -0.0010 -1.2080 -0.0033 -0.0019 0.0950 6 FE 1s 0.0003 0.0051 0.0003 -0.0990 0.0010 -0.0003 0.0769 0.0001 0.0003 -0.0107 7 FE 2px 0.0000 0.0053 -0.1578 0.0000 -0.0190 -0.0052 0.0002 0.0024 -0.0006 0.0000 8 FE 2px 0.0000 0.0354 -1.0469 -0.0003 -0.1360 -0.0372 0.0018 0.0178 -0.0045 0.0000 9 FE 2px 0.0000 0.0185 -0.5519 -0.0001 -0.0582 -0.0496 0.0006 -0.0087 -0.0025 -0.0001 10 FE 2px 0.0001 0.0006 -0.0013 0.0005 0.1869 -0.0960 -0.0025 -0.0998 0.0116 -0.0004 11 FE 2px 0.0000 -0.0001 0.0012 -0.0003 0.1570 0.4073 -0.0026 0.1074 0.0057 0.0008 12 FE 2pz 0.0000 0.1578 0.0053 -0.0047 0.0002 0.0000 0.0143 0.0000 0.0000 0.0010 13 FE 2pz 0.0000 1.0462 0.0353 -0.0331 0.0013 0.0000 0.1025 0.0000 -0.0002 0.0065 14 FE 2pz -0.0005 0.5551 0.0188 -0.0648 0.0015 0.0000 0.0969 0.0001 0.0001 -0.0068 15 FE 2pz 0.0054 -0.0189 -0.0016 0.3696 -0.0091 0.0005 -0.6522 -0.0029 -0.0034 0.1534 16 FE 2pz -0.0058 -0.0094 -0.0007 0.2292 -0.0004 0.0008 -0.0268 0.0003 -0.0003 0.0092 17 FE 3d0 -0.0012 -0.0006 0.0000 -0.0329 -0.0001 -0.0016 -0.0861 0.0122 0.0282 -1.2529 18 FE 3d0 -0.0016 0.0054 0.0003 -0.0262 0.0002 -0.0007 -0.0213 0.0038 0.0099 -0.4136 19 FE 3d0 -0.0041 0.0126 0.0007 -0.3163 0.0070 -0.0005 0.5066 0.0014 0.0022 -0.0839 20 FE 3d1+ 0.0000 0.0000 -0.0018 -0.0003 -0.0622 0.1271 0.0009 -1.0156 -0.7319 -0.0267 21 FE 3d1+ 0.0000 0.0000 -0.0019 -0.0002 -0.0166 0.1287 0.0002 -0.3014 -0.2366 -0.0083 22 FE 3d1+ -0.0001 -0.0002 -0.0026 -0.0012 0.0758 0.4318 -0.0014 0.2182 0.0065 0.0021 23 FE 3d2+ -0.0001 0.0000 0.0007 0.0001 0.0851 -0.1051 -0.0021 0.7425 -0.9996 -0.0157 24 FE 3d2+ -0.0007 0.0000 0.0003 -0.0011 0.0344 -0.0974 -0.0009 0.2090 -0.3095 -0.0042 25 FE 3d2+ 0.0002 0.0000 0.0021 -0.0005 0.0640 0.0159 -0.0009 -0.0251 0.0082 0.0003 26 FE 4f0 0.0003 0.0005 0.0000 0.0012 0.0003 0.0012 0.0035 0.0002 0.0001 -0.0005 27 FE 4f1+ 0.0000 0.0001 -0.0010 -0.0005 -0.0007 0.0005 0.0004 0.0005 0.0000 0.0000 28 FE 4f2+ 0.0000 0.0004 0.0004 0.0007 -0.0030 0.0000 -0.0005 0.0006 -0.0002 0.0001 29 FE 4f3+ 0.0000 -0.0003 -0.0004 0.0011 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0007 30 O1 2pz -0.0007 -0.0021 -0.0038 0.1764 0.4364 -0.1687 0.2664 -0.1043 0.0303 -0.0483 31 O1 2pz 0.0002 -0.0019 -0.0038 0.1440 0.3705 -0.1034 0.2166 -0.1048 0.0294 -0.0426 32 O1 2pz -0.0017 0.0025 -0.0006 -0.1755 -0.0070 -0.2119 0.3570 -0.0820 -0.0029 -0.0439 33 O23 2pz -0.0015 -0.0047 0.0037 0.3478 -0.4274 0.1695 0.5484 0.1063 -0.0278 -0.0969 34 O23 2pz 0.0001 -0.0038 0.0033 0.2839 -0.3638 0.1039 0.4471 0.1061 -0.0271 -0.0851 35 O23 2pz -0.0033 0.0049 0.0008 -0.3534 0.0227 0.2107 0.7112 0.0839 0.0061 -0.0851 36 N1 1s -0.0021 0.0027 -0.0014 0.1145 0.0347 0.1084 -0.1015 0.0214 0.0002 0.0078 37 N1 2px -0.0001 -0.0019 0.0008 -0.2790 -0.0746 -0.2642 0.2515 -0.0641 -0.0121 -0.0156 38 N1 2px 0.0005 -0.0013 0.0020 -0.2681 -0.2004 -0.4842 0.2746 -0.1633 -0.0013 -0.0271 39 N1 2py -0.0002 -0.0034 0.0017 -0.4829 -0.1599 -0.4660 0.4357 -0.1057 0.0079 -0.0264 40 N1 2py 0.0009 -0.0022 0.0024 -0.4645 -0.1216 -0.4396 0.4718 -0.1456 -0.0038 -0.0457 41 N1 2pz -0.0002 -0.0025 0.0014 -0.3924 -0.1301 -0.3828 0.3392 -0.0869 -0.0057 -0.0373 42 N1 2pz 0.0017 -0.0053 0.0018 -0.4232 -0.1406 -0.4673 0.4273 -0.1613 -0.0033 -0.0263 43 N2 1s -0.0011 0.0013 0.0015 0.0574 -0.0371 -0.1081 -0.0500 -0.0215 -0.0005 0.0037 44 N2 2px 0.0002 0.0018 0.0021 0.2795 -0.1874 -0.5343 -0.2478 -0.1243 -0.0002 0.0144 45 N2 2px -0.0004 0.0012 0.0033 0.2693 -0.2180 -0.6223 -0.2687 -0.2092 -0.0057 0.0243 46 N2 2pz -0.0001 -0.0012 -0.0016 -0.1965 0.1380 0.3816 0.1668 0.0875 0.0070 -0.0178 47 N2 2pz 0.0008 -0.0027 -0.0022 -0.2126 0.1504 0.4663 0.2105 0.1621 0.0041 -0.0113 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1788 -0.1372 -0.1040 -0.0335 -0.0263 -0.0004 -0.0006 0.0712 0.0837 0.1363 1 FE 1s -0.0145 0.0000 -0.0095 0.0001 -0.0042 0.0286 -0.0082 0.1688 -0.0002 -0.0001 2 FE 1s -0.0291 0.0000 -0.0165 0.0003 0.0053 0.0637 -0.0183 0.3223 -0.0004 -0.0002 3 FE 1s -0.0467 -0.0001 -0.0421 -0.0005 -0.0669 0.0757 -0.0214 0.6345 -0.0006 -0.0004 4 FE 1s 0.4128 0.0004 0.5129 0.0091 0.9558 0.6283 -0.1850 -4.5061 0.0037 0.0021 5 FE 1s -6.6516 -0.0028 -7.8750 0.0590 5.4658 -12.9827 3.7081 0.7427 0.0009 -0.0358 6 FE 1s 0.9465 0.0009 -8.2605 0.0344 3.2002 -4.4044 1.2576 0.2168 -0.0008 -0.0016 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0008 -0.0028 0.0000 -0.0140 -0.0223 8 FE 2px 0.0000 -0.0183 0.0000 -0.0073 -0.0001 -0.0058 -0.0202 0.0000 -0.1025 -0.1633 9 FE 2px 0.0000 -0.0128 0.0000 -0.0325 0.0004 0.0082 0.0284 -0.0001 -0.0979 -0.1016 10 FE 2px 0.0001 0.1909 0.0000 0.6300 -0.0079 -0.1768 -0.6147 0.0008 2.3683 1.6716 11 FE 2px -0.0002 4.1496 0.0007 2.3650 -0.0298 -0.5616 -1.9502 0.0008 0.8678 -2.5018 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0001 0.0098 -0.0028 0.0119 0.0000 0.0000 13 FE 2pz -0.0354 0.0000 -0.0220 0.0002 -0.0006 0.0718 -0.0207 0.0870 -0.0001 -0.0001 14 FE 2pz 0.0223 0.0000 0.0170 -0.0001 -0.0128 -0.0787 0.0225 0.0330 0.0000 0.0000 15 FE 2pz -0.3283 0.0004 -0.2388 -0.0006 0.0385 1.3689 -0.3909 -1.4153 0.0008 0.0013 16 FE 2pz 3.2891 0.0006 5.1571 -0.0315 -2.9593 7.7379 -2.2136 -0.2697 0.0000 0.0081 17 FE 3d0 -0.0369 0.0000 -0.0415 -0.0011 -0.0840 0.0689 -0.0195 -0.0250 0.0001 0.0000 18 FE 3d0 0.0017 0.0000 -0.0078 -0.0006 -0.0457 -0.0128 0.0037 -0.0193 0.0001 0.0000 19 FE 3d0 0.5476 -0.0002 0.4632 -0.0049 -0.4403 -2.1654 0.6211 0.9473 -0.0010 0.0020 20 FE 3d1+ 0.0000 -0.0548 0.0000 0.0573 -0.0007 -0.0021 -0.0070 -0.0004 -0.0071 -0.0892 21 FE 3d1+ 0.0000 -0.0069 0.0000 0.0469 -0.0005 -0.0004 -0.0010 0.0001 -0.0014 0.0434 22 FE 3d1+ -0.0003 -0.6888 -0.0002 -0.5054 0.0067 0.0604 0.2077 0.0015 0.0761 0.0707 23 FE 3d2+ 0.0001 0.0096 0.0001 0.0956 -0.0008 0.0053 0.0187 0.0005 -0.0030 0.0649 24 FE 3d2+ 0.0001 -0.0184 0.0001 0.0354 -0.0002 0.0029 0.0102 -0.0002 -0.0029 0.0125 25 FE 3d2+ 0.0000 0.4678 0.0001 0.2373 -0.0034 -0.1007 -0.3486 0.0004 0.3072 -1.0675 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0010 -0.0002 -0.0002 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0012 -0.0027 -0.0005 -0.0001 -0.0007 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0007 0.0007 0.0019 -0.0003 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0002 0.0003 0.0017 0.0007 -0.0001 30 O1 2pz -0.0288 -0.0594 -0.0017 0.0461 0.0777 0.0305 -0.1033 0.0727 0.0533 -0.1220 31 O1 2pz -0.0433 -0.0739 -0.0084 0.0495 0.1259 0.0852 -0.1549 0.0666 0.1427 -0.2845 32 O1 2pz 0.4354 -0.5555 0.3792 -0.7576 -0.7865 -0.6299 1.2566 0.9151 -2.4566 1.1082 33 O23 2pz -0.0574 0.0592 -0.0033 -0.0436 0.1570 0.1357 0.0545 0.1453 -0.0535 0.1212 34 O23 2pz -0.0865 0.0738 -0.0166 -0.0456 0.2538 0.2739 0.0506 0.1325 -0.1432 0.2836 35 O23 2pz 0.8706 0.5558 0.7587 0.7323 -1.6013 -2.1149 -0.4606 1.8374 2.4547 -1.0956 36 N1 1s -0.0495 -0.0112 -0.0332 0.0060 0.0294 0.1030 -0.0425 0.0999 -0.0207 -0.0923 37 N1 2px 0.0050 0.1098 0.0078 -0.3637 -0.0885 0.0091 0.3029 -0.1389 0.3185 -0.0755 38 N1 2px -0.0004 0.0144 0.0041 -1.0767 -0.3198 0.0271 0.9418 -0.6437 1.5292 -0.0347 39 N1 2py 0.0087 -0.0926 0.0134 0.2467 -0.1639 -0.0967 0.1336 -0.2412 -0.1057 0.0338 40 N1 2py -0.0007 -0.2809 0.0072 0.8048 -0.5864 -0.3197 0.3583 -1.1176 -0.1993 0.6044 41 N1 2pz 0.1191 -0.0147 0.1808 -0.1629 0.3124 -0.3582 -0.0996 -0.0789 -0.0754 0.0981 42 N1 2pz 0.0097 -0.0980 0.1693 -0.4349 0.8994 -0.9261 -0.3994 -0.5754 -0.1909 1.0923 43 N2 1s -0.0248 0.0112 -0.0166 -0.0055 0.0148 0.0567 -0.0034 0.0500 0.0205 0.0924 44 N2 2px -0.0050 -0.0252 -0.0077 0.0344 0.0935 0.1369 0.2047 0.1390 0.0673 -0.0088 45 N2 2px 0.0005 -0.2361 -0.0039 0.1692 0.3342 0.4121 0.5850 0.6451 0.5900 0.5051 46 N2 2pz 0.0597 0.0146 0.0907 0.1680 0.1547 -0.0991 0.2297 -0.0392 0.0754 -0.0975 47 N2 2pz 0.0050 0.0980 0.0853 0.4491 0.4459 -0.1992 0.7202 -0.2869 0.1915 -1.0894 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1699 0.2107 0.2658 0.3380 0.3411 0.7419 0.7878 0.9762 1.2138 1.2189 1 FE 1s -0.0479 0.0478 -0.0002 0.1506 0.0012 -0.0001 0.0104 -0.0004 -0.0027 0.1209 2 FE 1s -0.1092 0.0586 -0.0003 0.2935 0.0024 0.0002 -0.0774 -0.0009 -0.0073 0.3229 3 FE 1s -0.1084 0.3323 -0.0004 0.5983 0.0050 -0.0016 0.4883 0.0000 -0.0059 0.2326 4 FE 1s -0.5438 -3.9588 0.0017 -3.6012 -0.0290 0.0119 -3.6844 0.0005 0.0540 -2.2673 5 FE 1s -27.0685 29.6520 0.0160 -6.1939 -0.0508 -0.0350 9.8696 0.0049 0.1139 -4.9809 6 FE 1s -2.2107 1.3885 0.0011 -1.0538 -0.0083 0.0008 -0.2689 0.0003 -0.0070 0.3831 7 FE 2px 0.0000 0.0000 -0.0094 0.0002 -0.0333 -0.0262 -0.0001 0.0060 -0.0044 -0.0001 8 FE 2px 0.0001 -0.0001 -0.0693 0.0018 -0.2458 -0.1970 -0.0007 0.0452 -0.0336 -0.0008 9 FE 2px 0.0001 -0.0001 -0.0831 0.0015 -0.2187 0.1123 0.0003 -0.0076 0.0772 0.0019 10 FE 2px -0.0008 0.0008 1.6517 -0.0332 4.5168 -0.8385 -0.0027 -0.4770 -0.4493 -0.0118 11 FE 2px 0.0038 -0.0008 0.8848 -0.0149 1.8446 1.2176 0.0042 0.0794 0.3835 0.0084 12 FE 2pz -0.0110 0.0122 0.0000 -0.0242 -0.0002 0.0001 -0.0397 0.0000 0.0001 -0.0061 13 FE 2pz -0.0805 0.0898 0.0001 -0.1781 -0.0014 0.0010 -0.2988 0.0001 0.0009 -0.0461 14 FE 2pz -0.1578 0.0353 0.0002 -0.2942 -0.0024 -0.0003 0.0841 0.0000 0.0042 -0.1709 15 FE 2pz 4.7936 0.7177 -0.0050 6.8849 0.0541 -0.0054 1.9507 -0.0016 -0.0885 3.7791 16 FE 2pz 7.3475 -6.6977 -0.0038 2.1061 0.0172 0.0020 -0.5235 -0.0014 -0.0147 0.5423 17 FE 3d0 0.0249 0.1171 0.0003 -0.2103 -0.0016 0.0005 -0.1460 0.0001 -0.0159 0.6946 18 FE 3d0 -0.0176 0.1574 0.0004 -0.0331 -0.0005 -0.0009 0.2892 0.0011 0.0445 -1.9391 19 FE 3d0 -2.5124 -8.2232 0.0001 -2.1452 -0.0155 0.0136 -3.9699 -0.0008 -0.0096 0.3385 20 FE 3d1+ 0.0002 -0.0001 -0.1248 -0.0006 0.0094 0.2414 0.0008 -0.3539 -0.7506 -0.0166 21 FE 3d1+ 0.0000 0.0000 -0.0811 -0.0003 0.0945 -0.7926 -0.0028 0.7697 1.6787 0.0370 22 FE 3d1+ 0.0003 -0.0013 3.0774 0.0376 -4.6801 1.6140 0.0055 -1.2847 -0.5659 -0.0080 23 FE 3d2+ -0.0003 0.0000 -0.1484 0.0004 0.0179 -0.1430 -0.0006 -0.7635 0.3289 0.0073 24 FE 3d2+ 0.0000 -0.0002 -0.1822 -0.0002 0.0015 0.4781 0.0022 1.6317 -0.7142 -0.0167 25 FE 3d2+ 0.0025 -0.0010 5.0092 -0.0003 0.3239 0.0604 0.0000 -1.9923 -0.0565 0.0021 26 FE 4f0 -0.0035 -0.0042 0.0001 -0.0032 -0.0007 0.0003 -0.0036 0.0000 0.0011 -0.0179 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0002 -0.0062 0.0013 -0.0003 0.0019 0.0095 0.0004 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0004 0.0063 -0.0019 0.0003 -0.0005 -0.0047 -0.0001 29 FE 4f3+ 0.0017 -0.0011 -0.0014 0.0054 0.0004 -0.0003 0.0003 0.0004 -0.0001 0.0099 30 O1 2pz -0.0846 -0.0018 -0.0814 0.1479 -0.1578 -0.0598 0.0094 -0.0840 0.2094 -0.1215 31 O1 2pz -0.2019 -0.0290 -0.2169 0.3509 -0.5083 -0.0471 0.1858 0.0365 0.2060 0.3215 32 O1 2pz 1.9235 -4.2277 -2.1975 -0.2815 -0.3133 -0.5354 -2.2361 0.7412 0.0161 0.4790 33 O23 2pz -0.1693 -0.0033 0.0814 0.2920 0.1611 0.0597 0.0194 0.0843 -0.2000 -0.2552 34 O23 2pz -0.4049 -0.0576 0.2169 0.6914 0.5174 0.0457 0.3726 -0.0363 -0.2307 0.6253 35 O23 2pz 3.8536 -8.4579 2.1934 -0.5684 0.3075 0.5588 -4.4664 -0.7423 -0.0471 0.9639 36 N1 1s 0.0376 -0.0382 0.0051 -0.0323 0.0788 -0.1260 -0.1556 0.0006 -0.0242 -0.0157 37 N1 2px -0.0146 -0.1325 -0.1283 -0.1355 0.1077 0.0341 0.5692 0.1683 0.2038 0.2773 38 N1 2px 0.0113 -1.3165 -2.2717 0.5364 0.3998 -1.0909 -1.0825 0.4182 0.0981 0.1614 39 N1 2py -0.0251 -0.2294 0.1398 -0.2330 0.0085 0.7133 0.9882 -0.2793 0.2632 0.4795 40 N1 2py 0.0212 -2.2810 2.3896 0.9411 -0.4046 -0.7294 -1.8707 -0.5746 -0.1503 0.2740 41 N1 2pz 0.2400 0.0095 -0.0927 -0.1643 0.1020 0.4997 0.5627 0.1380 0.3351 -0.6858 42 N1 2pz 2.3512 1.9739 -0.9717 0.4924 0.8481 -1.0248 -0.9112 0.1417 -0.1077 0.5035 43 N2 1s 0.0186 -0.0191 -0.0051 -0.0152 -0.0791 0.1269 -0.0772 -0.0005 0.0247 -0.0071 44 N2 2px 0.0145 0.1325 0.0571 0.1339 0.0645 0.6410 -0.5671 -0.1568 0.3460 -0.2685 45 N2 2px -0.0129 1.3165 0.9354 -0.5384 -0.1632 -1.1887 1.0744 -0.2879 -0.0682 -0.1581 46 N2 2pz 0.1201 0.0046 0.0926 -0.0807 -0.1041 -0.5029 0.2787 -0.1390 -0.3148 -0.3572 47 N2 2pz 1.1772 0.9855 0.9705 0.2559 -0.8434 1.0296 -0.4500 -0.1409 0.0959 0.2595 Orbital 31 32 33 Energy 1.2819 1.2940 1.2986 1 FE 1s 0.0012 -0.0712 0.0020 2 FE 1s 0.0028 -0.1624 0.0045 3 FE 1s 0.0049 -0.2739 0.0086 4 FE 1s -0.0233 1.2326 -0.0357 5 FE 1s -0.0571 3.3143 -0.0897 6 FE 1s -0.0125 0.8330 -0.0274 7 FE 2px -0.0026 -0.0002 -0.0042 8 FE 2px -0.0200 -0.0013 -0.0321 9 FE 2px 0.0297 0.0021 0.0602 10 FE 2px -0.0416 -0.0042 -0.2212 11 FE 2px -0.5510 -0.0243 -0.4571 12 FE 2pz 0.0000 -0.0009 0.0001 13 FE 2pz 0.0001 -0.0072 0.0006 14 FE 2pz -0.0027 0.1513 -0.0047 15 FE 2pz 0.0377 -2.0277 0.0575 16 FE 2pz 0.0273 -1.7066 0.0525 17 FE 3d0 0.0076 -0.4080 0.0113 18 FE 3d0 -0.0208 1.1400 -0.0317 19 FE 3d0 0.0252 -1.5762 0.0493 20 FE 3d1+ -0.1644 -0.0017 -0.0184 21 FE 3d1+ 0.4738 0.0089 0.1528 22 FE 3d1+ -1.7206 -0.0177 0.2988 23 FE 3d2+ -0.1414 -0.0005 0.0628 24 FE 3d2+ 0.3047 -0.0021 -0.2526 25 FE 3d2+ -1.9766 -0.0252 0.1483 26 FE 4f0 -0.0007 0.0090 -0.0007 27 FE 4f1+ 0.0023 0.0003 -0.0028 28 FE 4f2+ 0.0008 -0.0005 -0.0009 29 FE 4f3+ 0.0011 -0.0063 0.0007 30 O1 2pz -0.0743 0.1761 -0.1462 31 O1 2pz 0.1796 -0.4442 0.3484 32 O1 2pz 0.6796 -0.0684 -0.5331 33 O23 2pz 0.0649 0.3684 0.1282 34 O23 2pz -0.1559 -0.9234 -0.3042 35 O23 2pz -0.6757 -0.1174 0.5329 36 N1 1s 0.0116 0.0326 0.0149 37 N1 2px -1.0472 0.2382 -1.3968 38 N1 2px 1.6364 -0.3756 1.4046 39 N1 2py 1.0329 0.5404 0.1162 40 N1 2py -1.3489 -0.7934 0.0206 41 N1 2pz -0.6196 -1.1898 0.6644 42 N1 2pz 0.8765 1.8912 -0.5663 43 N2 1s -0.0124 0.0152 -0.0164 44 N2 2px 0.3837 -0.3135 -0.5666 45 N2 2px -0.3716 0.4632 0.6781 46 N2 2pz 0.6463 -0.6091 -0.6041 47 N2 2pz -0.9208 0.9479 0.4729 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1079 -0.7857 -0.7727 -1.0462 -0.9859 -0.1374 -0.0341 -0.0005 0.0113 0.0837 1 FE 2py 0.1580 0.0194 -0.0035 0.0005 -0.0023 -0.0025 -0.0010 -0.0029 0.0000 0.0139 2 FE 2py 1.0481 0.1392 -0.0252 0.0038 -0.0172 -0.0184 -0.0075 -0.0211 -0.0001 0.1021 3 FE 2py 0.5517 0.0621 -0.0445 0.0028 0.0098 -0.0127 -0.0324 0.0295 0.0003 0.0979 4 FE 2py 0.0005 -0.1814 -0.1089 -0.0078 0.0879 0.1929 0.6282 -0.6382 -0.0063 -2.3672 5 FE 2py -0.0014 -0.1923 0.3939 -0.0027 -0.1009 4.1420 2.3697 -2.0314 -0.0162 -0.8702 6 FE 3d2- 0.0007 0.0687 0.1010 -1.0284 0.7444 -0.0079 -0.0854 -0.0171 0.0001 -0.0027 7 FE 3d2- 0.0003 0.0250 0.0994 -0.2787 0.1787 0.0193 -0.0294 -0.0091 0.0000 -0.0028 8 FE 3d2- 0.0023 0.0664 -0.0105 0.0208 -0.0232 -0.4686 -0.2292 0.3652 0.0026 0.3078 9 FE 3d1- 0.0013 0.0485 0.1233 0.7338 1.0423 -0.0473 0.0505 -0.0061 -0.0002 0.0072 10 FE 3d1- 0.0016 0.0058 0.1311 0.2087 0.2659 -0.0028 0.0429 -0.0003 -0.0001 0.0013 11 FE 3d1- 0.0029 -0.1125 0.4228 -0.0176 -0.1971 -0.6895 -0.5130 0.2139 0.0019 -0.0756 12 FE 4f3- -0.0019 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0005 -0.0004 0.0008 -0.0009 0.0025 -0.0014 0.0003 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0005 0.0001 -0.0002 -0.0001 -0.0010 -0.0018 0.0000 -0.0002 15 O23 2pz -0.0066 0.7225 0.3596 0.0466 -0.1720 0.1011 -0.0793 0.1557 0.0012 0.0922 16 O23 2pz -0.0064 0.6200 0.2370 0.0461 -0.1681 0.1267 -0.0845 0.2158 0.0018 0.2477 17 O23 2pz -0.0015 -0.0559 0.3627 -0.0118 -0.1257 0.9585 1.2898 -1.7893 -0.0162 -4.2555 18 N1 1s 0.0026 -0.0789 0.1813 -0.0007 -0.0353 -0.0201 0.0098 -0.0217 -0.0002 0.0356 19 N1 2px -0.0019 0.2066 -0.4500 -0.0050 0.1011 -0.0914 0.2469 0.1045 -0.4462 0.1061 20 N1 2px -0.0027 0.1668 -0.4261 0.0010 0.1318 -0.2782 0.8026 0.2641 -1.4974 0.2014 21 N1 2py -0.0032 0.3394 -0.7752 0.0037 0.1774 0.0055 -0.0763 0.4100 0.2601 -0.1964 22 N1 2py -0.0051 0.4378 -0.9553 0.0048 0.3005 -0.3041 -0.1385 1.2041 0.8705 -1.2980 23 N1 2pz -0.0027 0.2911 -0.6400 0.0091 0.1442 -0.0230 -0.2871 -0.3349 -0.0008 0.1307 24 N1 2pz -0.0037 0.3241 -0.7818 0.0078 0.2521 -0.1644 -0.7639 -1.1023 -0.0031 0.3329 25 N2 2py 0.0001 -0.0090 0.0019 0.0062 0.0012 0.0821 -0.2539 0.1186 -0.2569 -0.1895 26 N2 2py -0.0004 0.0750 -0.1092 0.0015 0.0362 0.0896 -0.7699 0.3868 -0.8616 -0.8208 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1359 0.2647 0.3413 0.7413 0.9705 1.2094 1.2528 1.2815 1.2987 1 FE 2py 0.0222 0.0093 0.0333 -0.0261 -0.0060 -0.0045 0.0000 -0.0027 0.0041 2 FE 2py 0.1629 0.0681 0.2456 -0.1967 -0.0455 -0.0346 -0.0002 -0.0206 0.0315 3 FE 2py 0.1015 0.0824 0.2191 0.1116 0.0077 0.0787 0.0004 0.0303 -0.0592 4 FE 2py -1.6738 -1.6373 -4.5235 -0.8335 0.4750 -0.4613 -0.0006 -0.0388 0.2182 5 FE 2py 2.5078 -0.8804 -1.8464 1.2161 -0.0766 0.3828 -0.0070 -0.5641 0.4463 6 FE 3d2- 0.0583 -0.1375 0.0161 0.1394 -0.7368 -0.3170 0.0009 0.1355 0.0625 7 FE 3d2- 0.0079 -0.1731 -0.0006 -0.4840 1.6416 0.7149 -0.0015 -0.2997 -0.2555 8 FE 3d2- -1.0676 5.0001 0.3421 -0.0598 -2.0171 0.0719 0.0158 1.9671 0.1892 9 FE 3d1- 0.0820 0.1159 -0.0072 0.2341 0.3424 -0.7276 -0.0016 -0.1541 0.0132 10 FE 3d1- -0.0485 0.0739 -0.0929 -0.8020 -0.7754 1.6871 0.0050 0.4636 -0.1390 11 FE 3d1- -0.0669 -3.0848 4.6693 1.6174 1.3077 -0.5734 -0.0137 -1.7089 -0.3348 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0013 -0.0009 13 FE 4f2- 0.0021 0.0016 0.0065 0.0019 -0.0002 0.0049 -0.0003 -0.0011 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0011 -0.0022 0.0090 0.0000 0.0023 0.0020 15 O23 2pz -0.2076 -0.1407 -0.2757 0.1072 -0.1464 -0.3568 0.0018 0.1290 -0.2406 16 O23 2pz -0.4889 -0.3732 -0.8879 0.0865 0.0589 -0.3867 -0.0045 -0.3043 0.5697 17 O23 2pz 1.9128 -3.7979 -0.5523 0.9405 1.3036 -0.0480 -0.0055 -1.1513 -0.9471 18 N1 1s 0.1604 -0.0083 -0.1369 -0.2188 -0.0013 -0.0439 0.0003 0.0218 -0.0272 19 N1 2px -0.0350 -0.1404 -0.0109 0.7140 0.2759 0.2856 -1.3930 1.0541 -0.1175 20 N1 2px -0.6061 -2.3925 0.4035 -0.7359 0.5856 -0.1549 0.9876 -1.3669 -0.0207 21 N1 2py 0.0343 -0.0331 -0.1211 0.8594 0.1533 0.5304 0.8045 0.1215 1.2407 22 N1 2py -0.6691 -0.4908 0.0777 -1.9471 0.2469 -0.0610 -0.5689 0.0943 -1.3885 23 N1 2pz -0.1716 0.1610 -0.1785 0.8654 -0.2336 0.5600 -0.0034 -1.0842 -1.1045 24 N1 2pz -1.8956 1.6855 -1.4586 -1.7809 -0.2586 -0.1688 0.0089 1.5512 0.9057 25 N2 2py 0.0473 0.1051 -0.0512 -0.1889 -0.1628 0.0184 -0.8198 -0.8321 0.7102 26 N2 2py 0.1897 1.8261 -0.3106 -0.3360 -0.3834 0.1033 0.5904 1.2169 -0.6680 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 113 22u uu u0d uu 0.186492 0.034779 114 22u uu 0ud uu 0.072051 0.005191 137 2u2 uu u0d uu 0.057043 0.003254 138 2u2 uu 0ud uu -0.181947 0.033105 163 u22 uu 002 uu -0.144732 0.020947 175 uuu 22 uu2 00 -0.150146 0.022544 203 2uu 2u uud u0 -0.068062 0.004632 213 2uu 2u uud 0u -0.194058 0.037658 240 u2u 2u u02 0u -0.134611 0.018120 241 u2u 2u 0u2 0u -0.052150 0.002720 267 uu2 2u 0u2 0u 0.132492 0.017554 281 2uu u2 uud u0 -0.191204 0.036559 291 2uu u2 uud 0u 0.055914 0.003126 308 u2u u2 u02 u0 -0.132500 0.017556 309 u2u u2 0u2 u0 -0.051320 0.002634 335 uu2 u2 0u2 u0 0.130409 0.017007 559 uuu 20 uu2 ud 0.052959 0.002805 562 uuu 20 uu2 02 0.139559 0.019477 572 2u0 uu 2ud uu 0.192657 0.037117 573 2u0 uu u2d uu 0.071184 0.005067 598 u20 uu 202 uu 0.137267 0.018842 600 u20 uu ud2 uu 0.058993 0.003480 620 20u uu 2ud uu 0.062952 0.003963 621 20u uu u2d uu -0.194653 0.037890 648 udu uu ud2 uu -0.080265 0.006443 694 uud uu 202 uu 0.050714 0.002572 695 uud uu du2 uu -0.087279 0.007618 696 uud uu ud2 uu -0.064410 0.004149 697 uud uu 022 uu -0.059991 0.003599 721 u02 uu 022 uu 0.135807 0.018443 772 uuu du uu2 du 0.127187 0.016176 784 uuu ud uu2 20 0.051664 0.002669 799 uuu ud uu2 ud 0.123879 0.015346 808 uuu 02 uu2 20 0.139147 0.019362 842 2uu u0 uud 2u 0.067010 0.004490 852 2uu u0 uud u2 0.195661 0.038283 879 u2u u0 u02 u2 0.135976 0.018490 880 u2u u0 0u2 u2 0.052656 0.002773 906 uu2 u0 0u2 u2 -0.133823 0.017909 920 2uu 0u uud 2u 0.198197 0.039282 930 2uu 0u uud u2 -0.058752 0.003452 947 u2u 0u u02 2u 0.137686 0.018957 948 u2u 0u 0u2 2u 0.053305 0.002841 974 uu2 0u 0u2 2u -0.135531 0.018369 987 uu0 2u 2u2 u0 0.050263 0.002526 990 uu0 2u 2u2 0u 0.141066 0.019900 991 uu0 2u u22 0u 0.053305 0.002841 1014 u0u 2u u22 u0 -0.050459 0.002546 1017 u0u 2u u22 0u -0.141823 0.020114 1065 uu0 u2 2u2 u0 0.138866 0.019284 1066 uu0 u2 u22 u0 0.052452 0.002751 1092 u0u u2 u22 u0 -0.139625 0.019495 1154 uuu uu dd2 uu 0.052526 0.002759 1197 uuu 00 uu2 22 -0.157362 0.024763 1198 u00 uu 222 uu -0.162252 0.026326 1214 uu0 u0 2u2 u2 -0.142455 0.020293 1215 uu0 u0 u22 u2 -0.053798 0.002894 1221 u0u u0 u22 u2 0.143191 0.020504 1229 uu0 0u 2u2 2u -0.144270 0.020814 1230 uu0 0u u22 2u -0.054448 0.002965 1236 u0u 0u u22 2u 0.145055 0.021041 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 3788.63 9033.44 Integral section 0.00 0.00 Orbital transfm. 0.43 0.52 3-part. density 32.75 40.67 Integral section 0.33 3.38 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .49E+07 .41E+07 .93E+07 .33E+07 CPU sec: 143.5 124.4 136.1 129.7 533.7 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .60E+06 .34E+05 .62E+05 .26E+05 CPU sec: 0.0 0.0 0.0 0.0 0.1 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 6.8 6.6 .12E+05 6.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .18E+08 .64E+07 .23E+08 .68E+07 CPU sec: 126.0 123.4 134.3 129.2 513.0 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .58E+06 .30E+05 .64E+05 .26E+05 CPU sec: 0.4 0.3 0.4 0.3 1.4 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 2.9 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 2.9 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .46E+05 .17E+05 .21E+05 .11E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.0 2.0 2.3 2.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 1.7 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 1.7 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 270.0 248.1 270.9 259.2 1048.2 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.014871-0.048168-0.063696-0.222402-0.128768-0.104310-0.177592-0.584581-1.314646 0.010351 2 0.014704-0.048384-0.063942-0.222019-0.128998-0.104569-0.177715-0.584840-1.315763 0.002089 3 0.014705-0.048382-0.063967-0.222007-0.128976-0.104588-0.177729-0.584822-1.315766 0.000664 4 0.014717-0.048366-0.063956-0.222031-0.128970-0.104587-0.177720-0.584810-1.315724 0.000107 5 0.014716-0.048367-0.063958-0.222029-0.128970-0.104588-0.177721-0.584811-1.315727 0.000032 6 0.014716-0.048366-0.063958-0.222031-0.128969-0.104588-0.177720-0.584810-1.315726 0.000014 7 0.014716-0.048367-0.063958-0.222030-0.128969-0.104588-0.177721-0.584810-1.315726 0.000001 8 0.014716-0.048367-0.063958-0.222030-0.128969-0.104588-0.177721-0.584810-1.315726 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00445643 0.00325591 0.00361210 0.00339180 0.01471624 VJTIP -0.00004329 -0.00006405 -0.00007397 -0.00004563 -0.00022695 VJTIM -0.00701573 -0.01720700 -0.00685060 -0.01706629 -0.04813962 ATVX -0.02505881 -0.00879888 -0.02140552 -0.00869441 -0.06395762 AIVX -0.05124721 -0.03977942 -0.09125316 -0.03975044 -0.22203023 VJAIP -0.02207083 -0.01639966 -0.01781030 -0.01493830 -0.07121909 VJAIM -0.01789433 -0.01345746 -0.01427116 -0.01212738 -0.05775034 BVATP -0.00730034 -0.00251853 -0.00690499 -0.00249734 -0.01922120 BVATM -0.01685093 -0.02579074 -0.01694815 -0.02577691 -0.08536674 BJATP -0.02517384 -0.01491254 -0.02810872 -0.01465633 -0.08285143 BJATM -0.02888284 -0.01650287 -0.03314074 -0.01634263 -0.09486909 BJAIP -0.16313678 -0.09360622 -0.09037816 -0.04973939 -0.39686055 BJAIM -0.03389737 -0.04751040 -0.05443339 -0.05210831 -0.18794947 Summed: -0.39411587 -0.29329188 -0.37796677 -0.25035157 -1.31572609 Reference energy: -303.5176460363 E2 (Non-variational): -1.3157260901 Shift correction: -0.0172834348 E2 (Variational): -1.3330095249 Total energy: -304.8506555612 Residual norm: 0.0000000421 Reference weight: 0.72081 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1685455544 One Inactive Excited: -0.3850345118 Two Inactive Excited: -0.7621460239 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.18677748 0.00005240 -0.00006027 0.00000000 VJTU 1 Mu1.0002 In1.004 0.20850237 0.00000658 -0.00001551 0.00000000 VJTU 1 Mu1.0003 In1.004 0.23513670 -0.00013211 0.00014244 -0.00000002 VJTU 1 Mu1.0004 In1.004 0.25344048 -0.00002080 0.00002308 0.00000000 VJTU 1 Mu1.0005 In1.004 0.26762943 0.00020736 -0.00026677 -0.00000006 VJTU 1 Mu1.0006 In1.004 0.27205254 0.00022658 -0.00027562 -0.00000006 VJTU 1 Mu1.0007 In1.004 0.28746619 0.00000190 -0.00002896 0.00000000 VJTU 1 Mu1.0008 In1.004 0.29377674 0.00000951 -0.00002276 0.00000000 VJTU 1 Mu1.0009 In1.004 0.29829681 -0.00001515 0.00002124 0.00000000 VJTU 1 Mu1.0001 In1.005 0.16983399 0.00013304 -0.00013273 -0.00000002 VJTU 1 Mu1.0002 In1.005 0.19155888 -0.00018097 0.00018462 -0.00000003 VJTU 1 Mu1.0003 In1.005 0.21819320 0.00005117 -0.00005112 0.00000000 VJTU 1 Mu1.0004 In1.005 0.23649699 0.00004066 -0.00005172 0.00000000 VJTU 1 Mu1.0005 In1.005 0.25068594 0.00048685 -0.00053653 -0.00000026 VJTU 1 Mu1.0006 In1.005 0.25510905 -0.00024795 0.00027936 -0.00000007 VJTU 1 Mu1.0007 In1.005 0.27052270 -0.00014433 0.00019070 -0.00000003 VJTU 1 Mu1.0008 In1.005 0.27683325 0.00004638 -0.00004032 0.00000000 VJTU 1 Mu1.0009 In1.005 0.28135332 0.00003840 -0.00002835 0.00000000 VJTU 1 Mu1.0010 In1.005 0.28541756 -0.00024034 0.00026888 -0.00000006 VJTU 1 Mu1.0011 In1.005 0.28916680 0.00027199 -0.00031736 -0.00000009 VJTU 1 Mu1.0012 In1.005 0.29500506 0.00025565 -0.00034634 -0.00000009 VJTU 1 Mu1.0013 In1.005 0.29742147 0.00004881 -0.00006032 0.00000000 VJTU 1 Mu1.0001 In1.006 -0.39732640 0.00003784 0.00005724 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.37560151 -0.00001743 -0.00003698 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.34896719 -0.00017233 -0.00023208 0.00000004 VJTU 1 Mu1.0004 In1.006 -0.33066341 -0.00002953 -0.00004028 0.00000000 VJTU 1 Mu1.0005 In1.006 -0.31647446 0.00030043 0.00039370 0.00000012 VJTU 1 Mu1.0006 In1.006 -0.31205135 0.00029877 0.00037202 0.00000011 VJTU 1 Mu1.0007 In1.006 -0.29663769 0.00004118 0.00004438 0.00000000 VJTU 1 Mu1.0008 In1.006 -0.29032715 0.00001962 0.00001647 0.00000000 VJTU 1 Mu1.0009 In1.006 -0.28580708 -0.00007433 -0.00011271 0.00000001 VJTU 1 Mu1.0010 In1.006 -0.28174283 0.00037481 0.00056726 0.00000021 VJTU 1 Mu1.0011 In1.006 -0.27799360 0.00009781 0.00017623 0.00000002 VJTU 1 Mu1.0012 In1.006 -0.27215534 0.00006584 0.00007742 0.00000001 VJTU 1 Mu1.0013 In1.006 -0.26973893 0.00003492 0.00006577 0.00000000 VJTU 1 Mu1.0014 In1.006 -0.25459008 -0.00001274 -0.00000463 0.00000000 VJTU 1 Mu1.0015 In1.006 -0.25046196 -0.00001383 -0.00002798 0.00000000 VJTU 1 Mu1.0016 In1.006 -0.24326401 -0.00004609 -0.00006528 0.00000000 VJTU 1 Mu1.0017 In1.006 -0.24071245 0.00017234 0.00021861 0.00000004 VJTU 1 Mu1.0018 In1.006 -0.23977463 0.00000791 0.00000420 0.00000000 VJTU 1 Mu1.0019 In1.006 -0.23669899 0.00023582 0.00033281 0.00000008 VJTU 1 Mu1.0020 In1.006 -0.23429186 0.00007570 0.00010735 0.00000001 VJTU 1 Mu1.0021 In1.006 -0.23164916 -0.00002947 -0.00006431 0.00000000 VJTU 1 Mu1.0022 In1.006 -0.22944208 -0.00001532 -0.00003309 0.00000000 VJTU 1 Mu1.0023 In1.006 -0.22692183 -0.00005628 -0.00007675 0.00000000 VJTU 1 Mu1.0024 In1.006 -0.22542413 -0.00005965 -0.00005872 0.00000000 VJTU 1 Mu1.0025 In1.006 -0.22254847 0.00004436 0.00004442 0.00000000 VJTU 1 Mu1.0026 In1.006 -0.22012209 0.00001664 0.00001412 0.00000000 VJTU 1 Mu1.0027 In1.006 -0.21670838 0.00002725 0.00003320 0.00000000 VJTU 1 Mu1.0028 In1.006 -0.21485492 0.00009509 0.00011403 0.00000001 VJTU 1 Mu1.0029 In1.006 -0.21431428 0.00003790 0.00002900 0.00000000 VJTU 1 Mu1.0030 In1.006 -0.21234312 0.00002975 0.00004283 0.00000000 VJTU 1 Mu1.0031 In1.006 -0.20764262 -0.00001790 -0.00001662 0.00000000 VJTU 1 Mu1.0032 In1.006 -0.20464990 0.00001159 0.00000343 0.00000000 VJTU 1 Mu1.0033 In1.006 -0.20396956 0.00004718 0.00005910 0.00000000 VJTU 1 Mu1.0034 In1.006 -0.20165048 -0.00002715 -0.00002495 0.00000000 VJTU 1 Mu1.0035 In1.006 -0.20108777 0.00006383 0.00006520 0.00000000 VJTU 1 Mu1.0036 In1.006 -0.19835199 0.00002405 0.00002193 0.00000000 VJTU 1 Mu1.0037 In1.006 -0.19738836 -0.00002959 -0.00004118 0.00000000 VJTU 1 Mu1.0038 In1.006 -0.19627919 -0.00009327 -0.00008721 0.00000001 VJTU 1 Mu1.0039 In1.006 -0.19396352 -0.00012044 -0.00010676 0.00000001 VJTU 1 Mu1.0040 In1.006 -0.19349359 0.00011719 0.00010708 0.00000001 VJTU 1 Mu1.0041 In1.006 -0.19208266 0.00000818 -0.00000819 0.00000000 VJTU 1 Mu1.0042 In1.006 -0.19167627 -0.00002849 -0.00001001 0.00000000 VJTU 1 Mu1.0043 In1.006 -0.18983103 0.00004678 0.00001941 0.00000000 VJTU 1 Mu1.0044 In1.006 -0.18825140 -0.00001751 -0.00001488 0.00000000 VJTU 1 Mu1.0045 In1.006 -0.18764708 -0.00000458 -0.00002374 0.00000000 VJTU 1 Mu1.0046 In1.006 -0.18620217 0.00006920 0.00005849 0.00000000 VJTU 1 Mu1.0047 In1.006 -0.18524244 -0.00011720 -0.00013702 0.00000002 VJTU 1 Mu1.0048 In1.006 -0.18349089 -0.00004698 -0.00002049 0.00000000 VJTU 1 Mu1.0049 In1.006 -0.18060658 -0.00011869 -0.00012289 0.00000001 VJTU 1 Mu1.0050 In1.006 -0.17895426 0.00010205 0.00009223 0.00000001 VJTU 1 Mu1.0051 In1.006 -0.17753452 -0.00009526 -0.00008407 0.00000001 VJTU 1 Mu1.0052 In1.006 -0.17624843 -0.00010012 -0.00009340 0.00000001 VJTU 1 Mu1.0053 In1.006 -0.17569833 -0.00004440 -0.00005561 0.00000000 VJTU 1 Mu1.0054 In1.006 -0.17425664 0.00003233 0.00002655 0.00000000 VJTU 1 Mu1.0055 In1.006 -0.17387402 -0.00008237 -0.00007487 0.00000001 VJTU 1 Mu1.0056 In1.006 -0.17333536 0.00006518 0.00004727 0.00000000 VJTU 1 Mu1.0057 In1.006 -0.17161840 -0.00005308 -0.00002808 0.00000000 VJTU 1 Mu1.0058 In1.006 -0.17094412 0.00011842 0.00011629 0.00000001 VJTU 1 Mu1.0059 In1.006 -0.16976805 -0.00000388 -0.00000216 0.00000000 VJTU 1 Mu1.0060 In1.006 -0.16894716 0.00005177 0.00005329 0.00000000 VJTU 1 Mu1.0061 In1.006 -0.16826888 -0.00007359 -0.00007232 0.00000001 VJTU 1 Mu1.0062 In1.006 -0.16709501 -0.00009942 -0.00009494 0.00000001 VJTU 1 Mu1.0063 In1.006 -0.16605874 0.00005005 0.00006699 0.00000000 VJTU 1 Mu1.0064 In1.006 -0.16587265 -0.00005823 -0.00007194 0.00000000 VJTU 1 Mu1.0065 In1.006 -0.16548824 0.00011668 0.00010675 0.00000001 VJTU 1 Mu1.0066 In1.006 -0.16473023 0.00015436 0.00014677 0.00000002 VJTU 1 Mu1.0067 In1.006 -0.16398242 -0.00012960 -0.00011110 0.00000001 VJTU 1 Mu1.0068 In1.006 -0.16341049 0.00015378 0.00014400 0.00000002 VJTU 1 Mu1.0069 In1.006 -0.16262291 0.00003801 0.00003971 0.00000000 VJTU 1 Mu1.0070 In1.006 -0.16170924 0.00002108 0.00002710 0.00000000 VJTU 1 Mu1.0071 In1.006 -0.16083865 0.00007888 0.00007038 0.00000001 VJTU 1 Mu1.0072 In1.006 -0.15957140 0.00005157 0.00002704 0.00000000 VJTU 1 Mu1.0073 In1.006 -0.15876595 0.00008677 0.00007495 0.00000001 VJTU 1 Mu1.0074 In1.006 -0.15771373 -0.00008527 -0.00006453 0.00000001 VJTU 1 Mu1.0075 In1.006 -0.15541439 -0.00001361 -0.00001949 0.00000000 VJTU 1 Mu1.0076 In1.006 -0.15514040 0.00003725 0.00003998 0.00000000 VJTU 1 Mu1.0077 In1.006 -0.15396225 -0.00006572 -0.00005355 0.00000000 VJTU 1 Mu1.0078 In1.006 -0.15381825 -0.00009916 -0.00009392 0.00000001 VJTU 1 Mu1.0079 In1.006 -0.15227274 0.00009341 0.00007159 0.00000001 VJTU 1 Mu1.0080 In1.006 -0.15113843 -0.00002704 -0.00001652 0.00000000 VJTU 1 Mu1.0081 In1.006 -0.15038174 -0.00002588 -0.00000886 0.00000000 VJTU 1 Mu1.0082 In1.006 -0.14934620 0.00003759 0.00004880 0.00000000 VJTU 1 Mu1.0083 In1.006 -0.14798477 -0.00007884 -0.00006799 0.00000001 VJTU 1 Mu1.0084 In1.006 -0.14638234 0.00009407 0.00008755 0.00000001 VJTU 1 Mu1.0085 In1.006 -0.14577885 0.00014151 0.00014630 0.00000002 VJTU 1 Mu1.0086 In1.006 -0.14463369 -0.00007276 -0.00006856 0.00000000 VJTU 1 Mu1.0087 In1.006 -0.14250038 -0.00000187 0.00000385 0.00000000 VJTU 1 Mu1.0088 In1.006 -0.14150672 -0.00014601 -0.00009790 0.00000001 VJTU 1 Mu1.0089 In1.006 -0.14026870 0.00006251 0.00003287 0.00000000 VJTU 1 Mu1.0090 In1.006 -0.13952490 -0.00010272 -0.00007811 0.00000001 VJTU 1 Mu1.0091 In1.006 -0.13826304 0.00005100 0.00004869 0.00000000 VJTU 1 Mu1.0092 In1.006 -0.13639742 0.00011509 0.00008774 0.00000001 VJTU 1 Mu1.0093 In1.006 -0.13487249 -0.00028130 -0.00018806 0.00000005 VJTU 1 Mu1.0094 In1.006 -0.13313182 -0.00015051 -0.00006879 0.00000001 VJTU 1 Mu1.0095 In1.006 -0.13268471 0.00017766 0.00013546 0.00000002 VJTU 1 Mu1.0096 In1.006 -0.13215332 -0.00002014 -0.00005231 0.00000000 VJTU 1 Mu1.0097 In1.006 -0.13102555 0.00002378 -0.00000088 0.00000000 VJTU 1 Mu1.0098 In1.006 -0.12937149 0.00011170 0.00006844 0.00000001 VJTU 1 Mu1.0099 In1.006 -0.12898061 -0.00013419 -0.00009595 0.00000001 VJTU 1 Mu1.0100 In1.006 -0.12802082 -0.00008653 -0.00004582 0.00000000 VJTU 1 Mu1.0101 In1.006 -0.12725083 0.00000113 0.00000412 0.00000000 VJTU 1 Mu1.0102 In1.006 -0.12625780 -0.00013489 -0.00008336 0.00000001 VJTU 1 Mu1.0103 In1.006 -0.12510885 -0.00000572 -0.00002332 0.00000000 VJTU 1 Mu1.0104 In1.006 -0.12427138 0.00007510 0.00004639 0.00000000 VJTU 1 Mu1.0105 In1.006 -0.12237906 0.00002536 0.00002677 0.00000000 VJTU 1 Mu1.0106 In1.006 -0.12144435 -0.00001798 -0.00000603 0.00000000 VJTU 1 Mu1.0107 In1.006 -0.11911625 -0.00006412 -0.00006042 0.00000000 VJTU 1 Mu1.0108 In1.006 -0.11786622 0.00009084 0.00004886 0.00000000 VJTU 1 Mu1.0109 In1.006 -0.11625570 -0.00003191 -0.00002965 0.00000000 VJTU 1 Mu1.0110 In1.006 -0.11497640 0.00001720 0.00003146 0.00000000 VJTU 1 Mu1.0111 In1.006 -0.11309070 -0.00019507 -0.00014934 0.00000003 VJTU 1 Mu1.0112 In1.006 -0.11171355 -0.00013864 -0.00009252 0.00000001 VJTU 1 Mu1.0113 In1.006 -0.11086261 0.00017635 0.00014611 0.00000003 VJTU 1 Mu1.0114 In1.006 -0.10971473 -0.00003853 -0.00001963 0.00000000 VJTU 1 Mu1.0115 In1.006 -0.10926588 -0.00005730 -0.00005058 0.00000000 VJTU 1 Mu1.0116 In1.006 -0.10822638 -0.00001601 -0.00001302 0.00000000 VJTU 1 Mu1.0117 In1.006 -0.10756110 -0.00002761 -0.00003052 0.00000000 VJTU 1 Mu1.0118 In1.006 -0.10564666 -0.00011496 -0.00007449 0.00000001 VJTU 1 Mu1.0119 In1.006 -0.10482026 0.00000866 0.00000230 0.00000000 VJTU 1 Mu1.0120 In1.006 -0.10381686 -0.00009267 -0.00007296 0.00000001 VJTU 1 Mu1.0121 In1.006 -0.10290822 -0.00005050 -0.00003425 0.00000000 VJTU 1 Mu1.0122 In1.006 -0.10238241 0.00000775 0.00001700 0.00000000 VJTU 1 Mu1.0123 In1.006 -0.10131383 -0.00009204 -0.00006251 0.00000001 VJTU 1 Mu1.0124 In1.006 -0.09916107 -0.00002393 -0.00002574 0.00000000 VJTU 1 Mu1.0125 In1.006 -0.09828667 -0.00009164 -0.00005325 0.00000000 VJTU 1 Mu1.0126 In1.006 -0.09722564 0.00005648 0.00004089 0.00000000 VJTU 1 Mu1.0127 In1.006 -0.09588302 0.00003932 0.00002655 0.00000000 VJTU 1 Mu1.0128 In1.006 -0.09561119 -0.00000068 -0.00001515 0.00000000 VJTU 1 Mu1.0129 In1.006 -0.09457931 -0.00000704 0.00000054 0.00000000 VJTU 1 Mu1.0130 In1.006 -0.09254486 -0.00005046 -0.00004355 0.00000000 VJTU 1 Mu1.0131 In1.006 -0.09033259 0.00001230 0.00001532 0.00000000 VJTU 1 Mu1.0132 In1.006 -0.08946298 -0.00017151 -0.00010188 0.00000002 VJTU 1 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Mu1.0001 In3.006 In3.005 -0.47814377 -0.00013849 -0.00012593 0.00000002 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.46268335 -0.00012833 -0.00014050 0.00000002 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.45471638 -0.00027536 -0.00039429 0.00000011 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.43652799 -0.00192692 -0.00211795 0.00000408 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.42130787 0.00001527 0.00001767 0.00000000 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.41747903 -0.00009853 -0.00007772 0.00000001 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.36387612 0.00000110 -0.00002518 0.00000000 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.35882567 0.00012519 0.00015980 0.00000002 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41232412 -0.00000255 -0.00004381 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.39686370 0.00001252 0.00001684 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.38889672 -0.00000884 0.00002251 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.37070834 -0.00003112 -0.00004848 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.35548822 -0.00000740 0.00000073 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.35165937 0.00000959 0.00000759 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.29805647 0.00002092 0.00001025 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.29300602 0.00001423 0.00001078 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.50093226 -0.00019524 -0.00013419 0.00000003 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.48547184 -0.00011691 -0.00001166 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.47750486 -0.00024387 -0.00020688 0.00000005 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.45931648 -0.00019872 -0.00012355 0.00000002 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.44409635 -0.00126184 -0.00073306 0.00000093 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.44026751 0.00114468 0.00077707 0.00000089 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.38666460 0.00183544 0.00105512 0.00000194 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.38161416 0.00125387 0.00091860 0.00000115 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51296594 -0.00012187 -0.00012731 0.00000002 VJTIM 1 Mu1.0002 In3.007 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0.00000000 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.36700096 -0.00002951 -0.00005500 0.00000000 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.36195051 0.00012629 0.00015450 0.00000002 VJTIM 2 Mu2.0001 In2.002 In1.008 0.27312739 -0.00000025 0.00000161 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.28985207 0.00000218 -0.00000636 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.24779145 -0.00022655 0.00024802 -0.00000006 VJTIM 2 Mu2.0002 In2.002 In1.009 0.26451613 -0.00047356 0.00056095 -0.00000027 VJTIM 2 Mu2.0001 In2.002 In1.010 0.19847425 -0.00027947 0.00027610 -0.00000008 VJTIM 2 Mu2.0002 In2.002 In1.010 0.21519893 -0.00043463 0.00044677 -0.00000019 VJTIM 2 Mu2.0003 In2.002 In1.010 0.25474005 -0.00012162 0.00011434 -0.00000001 VJTIM 2 Mu2.0004 In2.002 In1.010 0.25621719 0.00002544 0.00000455 0.00000000 VJTIM 2 Mu2.0005 In2.002 In1.010 0.27090317 -0.00228473 0.00259292 -0.00000592 VJTIM 2 Mu2.0006 In2.002 In1.010 0.27320204 -0.00018662 0.00011106 -0.00000002 VJTIM 2 Mu2.0007 In2.002 In1.010 0.28946456 0.00009863 -0.00010778 -0.00000001 VJTIM 2 Mu2.0008 In2.002 In1.010 0.29184398 0.00005294 -0.00005914 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.20865255 0.00000277 0.00000624 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.19192787 -0.00001359 -0.00001140 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.15238675 -0.00002309 -0.00000536 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.15090961 0.00005863 0.00003949 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.13622363 -0.00039203 -0.00030391 0.00000012 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.13392476 0.00044993 0.00033928 0.00000015 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.11766224 0.00074132 0.00041986 0.00000031 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.11528282 0.00023476 0.00013313 0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.09461636 0.00002938 0.00001549 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.07822910 0.00010054 0.00004717 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.06145496 0.00236860 0.00086278 0.00000204 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.05977676 -0.00063373 -0.00021036 0.00000013 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.26723474 -0.00009175 -0.00013095 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.25051006 -0.00021187 -0.00024743 0.00000005 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.21096894 -0.00070250 -0.00072451 0.00000051 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.20949180 -0.00089516 -0.00091632 0.00000082 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.19480582 -0.00198468 -0.00192002 0.00000381 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.19250695 -0.00197990 -0.00190710 0.00000378 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.17624443 -0.00000332 -0.00000568 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.17386501 0.00003292 0.00002881 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.15319855 -0.00275857 -0.00230299 0.00000635 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.13681129 -0.00759713 -0.00563283 0.00004279 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.12003715 0.00003399 0.00002178 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.11835895 -0.00016802 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In1.009 -0.37990577 0.00035441 0.00047178 0.00000017 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.36318109 -0.00035984 -0.00042415 0.00000015 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.32363997 0.00059383 0.00068002 0.00000040 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.32216283 -0.00068927 -0.00083989 0.00000058 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.30747684 0.00602028 0.00693256 0.00004174 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.30517797 -0.00025584 -0.00034453 0.00000009 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.28891546 -0.00046275 -0.00049449 0.00000023 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.28653603 -0.00030612 -0.00032413 0.00000010 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.26586957 -0.00208317 -0.00234173 0.00000488 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.24948231 -0.00467552 -0.00503535 0.00002354 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.23270817 -0.00035149 -0.00035548 0.00000012 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.23102998 0.00015639 0.00014459 0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.42922297 0.00054274 0.00071414 0.00000039 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.41249829 -0.00047267 -0.00055870 0.00000026 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.37295717 0.00098286 0.00120852 0.00000119 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.37148003 0.00000974 0.00010059 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.35679405 0.00726321 0.00863234 0.00006270 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.35449518 0.00146400 0.00159742 0.00000234 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.33823266 -0.00064655 -0.00068166 0.00000044 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.33585324 -0.00054150 -0.00056914 0.00000031 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.31518678 -0.00014427 -0.00003560 0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.29879952 0.00485635 0.00546531 0.00002654 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.28202538 -0.00040935 -0.00042675 0.00000017 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.28034718 0.00039371 0.00040192 0.00000016 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26375546 -0.00001194 0.00000961 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.28048014 -0.00001622 0.00001856 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24681197 -0.00022155 0.00022950 -0.00000005 VJTIM 2 Mu2.0002 In2.004 In1.005 0.26353665 -0.00044576 0.00051040 -0.00000023 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.32034843 -0.00000517 -0.00001027 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.30362375 0.00001008 0.00000407 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.26408263 -0.00029750 -0.00034229 0.00000010 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.26260549 0.00023406 0.00026348 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.24791950 0.00090456 0.00095896 0.00000087 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.24562063 -0.00098425 -0.00102967 0.00000101 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.22935811 -0.00141992 -0.00118484 0.00000168 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.22697869 -0.00081720 -0.00082853 0.00000068 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.20631223 0.00000781 0.00000666 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.18992497 0.00007465 0.00007108 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.17315083 0.00157416 0.00117138 0.00000184 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.17147263 -0.00045005 -0.00046449 0.00000021 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37893061 0.00034377 0.00045565 0.00000016 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.36220593 -0.00029856 -0.00033675 0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.32266481 -0.00076769 -0.00092490 0.00000071 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.32118767 0.00072670 0.00093044 0.00000068 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.30650169 -0.00009978 -0.00016661 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.30420282 0.00574883 0.00631921 0.00003633 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.28794030 0.00043149 0.00046471 0.00000020 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.28556088 0.00022052 0.00023972 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.26489442 -0.00204639 -0.00231722 0.00000474 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.24850716 -0.00484453 -0.00506535 0.00002454 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.23173302 0.00024977 0.00023420 0.00000006 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.23005482 -0.00023683 -0.00021536 0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46626570 -0.00000121 0.00000110 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.44954102 -0.00000825 0.00000063 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.40999990 0.00013998 0.00017386 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.40852276 -0.00009542 -0.00011207 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.39383678 -0.00035750 -0.00042255 0.00000015 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.39153791 0.00035036 0.00043255 0.00000015 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.37527539 0.00033312 0.00030617 0.00000010 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.37289597 0.00014218 0.00013861 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.35222951 0.00000893 0.00001132 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.33584224 0.00000233 0.00000105 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.31906811 -0.00023232 -0.00020970 0.00000005 VJTIM 2 Mu2.0012 In2.004 In1.008 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Mu2.0001 In2.004 In1.010 -0.54091884 -0.00102679 -0.00112969 0.00000116 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.52419416 0.00236280 0.00272453 0.00000644 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.48465304 0.00116229 0.00132330 0.00000154 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.48317590 -0.00027901 -0.00036106 0.00000010 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.46848992 0.00362492 0.00432022 0.00001566 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.46619105 -0.00138530 -0.00157180 0.00000218 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.44992853 0.00000196 -0.00002463 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.44754911 0.00011940 0.00009566 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.42688265 0.00024399 0.00034641 0.00000008 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.41049539 0.00325247 0.00375961 0.00001223 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.39372125 -0.00015181 -0.00017223 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.39204305 0.00008682 0.00010952 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21527337 0.00001415 -0.00001378 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.23199805 0.00001407 -0.00001248 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.27153917 0.00027557 -0.00027773 -0.00000008 VJTIM 2 Mu2.0004 In2.005 In1.004 0.27301631 -0.00022117 0.00021689 -0.00000005 VJTIM 2 Mu2.0005 In2.005 In1.004 0.28770229 -0.00054123 0.00054661 -0.00000030 VJTIM 2 Mu2.0006 In2.005 In1.004 0.29000116 0.00064525 -0.00065050 -0.00000042 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19832988 0.00026821 -0.00025192 -0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.005 0.21505456 0.00040143 -0.00039584 -0.00000016 VJTIM 2 Mu2.0003 In2.005 In1.005 0.25459568 -0.00007934 0.00006340 -0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.005 0.25607282 0.00020248 -0.00029784 -0.00000006 VJTIM 2 Mu2.0005 In2.005 In1.005 0.27075880 0.00026311 -0.00021247 -0.00000006 VJTIM 2 Mu2.0006 In2.005 In1.005 0.27305767 0.00196970 -0.00203408 -0.00000401 VJTIM 2 Mu2.0007 In2.005 In1.005 0.28932019 0.00009027 -0.00009385 -0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.005 0.29169961 0.00003286 -0.00002775 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36883052 0.00001465 0.00002381 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.35210584 -0.00000462 -0.00000494 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.31256472 0.00051623 0.00057591 0.00000030 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.31108758 -0.00045106 -0.00047815 0.00000022 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.29640160 -0.00120404 -0.00126671 0.00000153 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.29410273 0.00145421 0.00149417 0.00000217 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.27784021 0.00174535 0.00147346 0.00000257 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.27546079 0.00076570 0.00092748 0.00000071 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.25479433 -0.00001441 -0.00000481 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.23840706 0.00009798 0.00008544 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.22163293 0.00145301 0.00121087 0.00000176 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.21995473 -0.00080256 -0.00086165 0.00000069 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42741271 -0.00050631 -0.00066645 0.00000034 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.41068803 0.00038349 0.00043281 0.00000017 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.37114691 0.00013180 0.00008848 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.36966977 -0.00117096 -0.00155538 0.00000182 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.35498378 -0.00151269 -0.00168106 0.00000254 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.35268491 -0.00691516 -0.00784780 0.00005427 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.33642240 -0.00062055 -0.00066880 0.00000042 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.33404297 -0.00040308 -0.00041692 0.00000017 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.31337651 0.00006034 -0.00010440 -0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.29698925 -0.00497555 -0.00545671 0.00002715 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.28021511 -0.00020945 -0.00023212 0.00000005 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.27853692 0.00008162 0.00008807 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51474779 0.00000003 -0.00000001 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.49802311 -0.00001015 -0.00001629 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.45848199 -0.00023651 -0.00025737 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.45700485 0.00021421 0.00023121 0.00000005 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.44231887 0.00052453 0.00055623 0.00000029 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.44002000 -0.00055830 -0.00056754 0.00000032 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.42375748 -0.00007319 -0.00005016 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.42137806 0.00000535 -0.00002207 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.40071160 0.00000611 0.00000479 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.38432434 -0.00000062 0.00000828 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.36755020 -0.00027455 -0.00026238 0.00000007 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.36587200 0.00019657 0.00021048 0.00000004 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.54008373 0.00100776 0.00113121 0.00000114 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.52335905 -0.00231998 -0.00263689 0.00000612 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.48381793 0.00037752 0.00045458 0.00000017 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.48234079 -0.00126746 -0.00151601 0.00000192 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.46765481 0.00154635 0.00182286 0.00000282 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.46535594 -0.00322421 -0.00376397 0.00001214 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.44909342 -0.00005214 -0.00007944 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.44671400 0.00009865 0.00008557 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.42604754 -0.00033656 -0.00046084 0.00000016 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.40966028 -0.00322657 -0.00371202 0.00001198 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.39288614 -0.00008734 -0.00012208 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.39120794 -0.00005653 -0.00003726 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58940094 0.00150321 0.00155763 0.00000234 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.57267626 -0.00188069 -0.00237820 0.00000447 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.53313514 0.00084905 0.00091417 0.00000078 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.53165800 0.00092103 0.00104210 0.00000096 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.51697201 0.00117356 0.00160263 0.00000188 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.51467314 0.00091353 0.00125275 0.00000114 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.49841062 -0.00003715 -0.00002811 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.49603120 -0.00005081 -0.00005302 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.47536474 0.00025061 0.00031784 0.00000008 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.45897748 0.00171626 0.00202640 0.00000348 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.44220334 -0.00003023 -0.00002212 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.44052514 0.00004950 0.00004705 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.004 0.18388880 0.00018726 -0.00013725 -0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.004 0.20061348 0.00030515 -0.00024930 -0.00000008 VJTIM 2 Mu2.0003 In2.006 In1.004 0.24015460 -0.00049920 0.00048752 -0.00000024 VJTIM 2 Mu2.0004 In2.006 In1.004 0.24163174 -0.00045831 0.00044029 -0.00000020 VJTIM 2 Mu2.0005 In2.006 In1.004 0.25631772 0.00106876 -0.00107487 -0.00000115 VJTIM 2 Mu2.0006 In2.006 In1.004 0.25861659 0.00098223 -0.00098400 -0.00000097 VJTIM 2 Mu2.0007 In2.006 In1.004 0.27487911 -0.00000987 0.00001196 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.004 0.27725853 -0.00000972 0.00001271 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.004 0.29792499 -0.00027472 0.00028726 -0.00000008 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16694531 -0.00001355 0.00001340 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.18366999 -0.00002392 0.00002336 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.22321111 0.00042404 -0.00038981 -0.00000017 VJTIM 2 Mu2.0004 In2.006 In1.005 0.22468825 -0.00029239 0.00026871 -0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.005 0.23937423 -0.00080221 0.00076367 -0.00000061 VJTIM 2 Mu2.0006 In2.006 In1.005 0.24167310 0.00061400 -0.00058520 -0.00000036 VJTIM 2 Mu2.0007 In2.006 In1.005 0.25793562 0.00008488 -0.00008576 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.005 0.26031504 0.00002990 -0.00003610 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.28098150 0.00002655 -0.00002647 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.005 0.29736876 -0.00005404 0.00005663 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.40021509 0.00004616 0.00005845 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.38349041 0.00013296 0.00016962 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.34394929 -0.00091114 -0.00105255 0.00000096 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.34247215 -0.00086614 -0.00097851 0.00000085 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.32778616 0.00234683 0.00259761 0.00000610 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.32548730 0.00226118 0.00243508 0.00000551 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.30922478 -0.00005614 -0.00004906 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.30684536 -0.00004899 -0.00005245 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.28617889 -0.00058099 -0.00059541 0.00000035 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.26979163 0.00095631 0.00095551 0.00000091 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.25301750 -0.00007603 -0.00007489 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.25133930 0.00007473 0.00007722 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.45879728 -0.00000659 0.00000301 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.44207260 -0.00005115 -0.00004006 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.40253148 -0.00081367 -0.00091553 0.00000074 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.40105434 0.00067180 0.00075598 0.00000051 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.38636835 0.00190280 0.00207774 0.00000395 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.38406948 -0.00168777 -0.00180408 0.00000304 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.36780696 -0.00092340 -0.00098394 0.00000091 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.36542754 -0.00082727 -0.00088377 0.00000073 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.34476108 -0.00003098 -0.00003544 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.32837382 0.00009490 0.00011211 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.31159968 -0.00017953 -0.00018275 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.30992148 0.00024901 0.00025478 0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.54613236 -0.00025852 -0.00017762 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.52940768 -0.00039436 -0.00032062 0.00000013 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.48986656 0.00034475 0.00040730 0.00000014 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.48838942 0.00030583 0.00035380 0.00000011 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.47370344 -0.00078854 -0.00089256 0.00000070 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.47140457 -0.00071635 -0.00080098 0.00000057 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.45514205 0.00000362 0.00000506 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.45276263 0.00000425 0.00000728 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.43209617 0.00020545 0.00022147 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.41570891 -0.00022930 -0.00023787 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.39893477 0.00002511 0.00002830 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.39725657 -0.00002343 -0.00002672 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57146830 -0.00001572 -0.00002592 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.55474362 0.00008272 0.00007161 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.51520250 -0.00001099 -0.00001171 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.51372536 0.00004102 0.00004911 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.49903938 0.00004941 0.00003486 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.49674051 0.00001594 0.00003418 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.48047799 0.00003248 0.00001919 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.47809857 0.00004176 0.00002114 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.45743211 0.00000031 0.00000305 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.44104485 0.00004501 0.00004826 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.42427071 -0.00004909 -0.00005223 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.42259251 0.00003044 0.00003266 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.62078551 -0.00004091 -0.00003957 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.60406083 0.00004686 0.00006109 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.56451971 -0.00028121 -0.00029944 0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.56304257 0.00019169 0.00019541 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.54835658 0.00055295 0.00057521 0.00000032 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.54605771 -0.00057752 -0.00059994 0.00000035 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.52979519 -0.00023076 -0.00022524 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.52741577 -0.00021511 -0.00020517 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.50674931 -0.00001194 -0.00001608 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.49036205 -0.00000917 -0.00000916 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.47358791 -0.00003975 -0.00003859 0.00000000 VJTIM 2 Mu2.0012 In2.006 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0.00000010 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.51235662 -0.00014018 -0.00020253 0.00000003 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.49563194 -0.00078565 -0.00088430 0.00000069 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.45609082 -0.00001681 0.00008619 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.45461368 -0.00010127 0.00005577 -0.00000001 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.43992769 -0.00144841 -0.00164692 0.00000239 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.43762882 -0.00152212 -0.00164482 0.00000250 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.42136631 0.00000742 0.00000171 0.00000000 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.41898688 0.00001703 0.00001655 0.00000000 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.39832042 -0.00007912 -0.00026303 0.00000002 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.38193316 0.00186565 0.00233068 0.00000435 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.36515902 -0.00001010 -0.00000102 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.36348083 0.00003245 0.00004008 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.006 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0.00008004 0.00010038 0.00000001 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.48769985 0.00012161 0.00005752 0.00000001 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.48540098 -0.00008270 -0.00001493 0.00000000 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.46913846 0.00046794 0.00008323 0.00000004 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.46675904 0.00071516 0.00055488 0.00000040 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.44609258 0.00000150 -0.00003250 0.00000000 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.42970532 -0.00016905 -0.00020097 0.00000003 VJTIM 2 Mu2.0011 In4.003 In3.007 -0.41293118 -0.00400852 -0.00214637 0.00000860 VJTIM 2 Mu2.0012 In4.003 In3.007 -0.41125298 0.00150376 0.00108498 0.00000163 VJTIM 3 Mu3.0001 In3.004 In1.006 -0.25985714 -0.00007317 -0.00000653 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.006 -0.24873895 -0.00003479 -0.00002822 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.006 -0.21610445 -0.00013534 -0.00015243 0.00000002 VJTIM 3 Mu3.0004 In3.004 In1.006 -0.18414595 0.00002119 0.00003480 0.00000000 VJTIM 3 Mu3.0005 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0.00000013 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.23917745 0.00044852 0.00039219 0.00000018 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.21520635 -0.00041999 -0.00035009 0.00000015 VJTIM 3 Mu3.0007 In3.004 In1.007 -0.20190623 0.00009351 0.00000462 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.20051220 -0.00029927 -0.00017803 0.00000005 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.19366384 -0.00082975 -0.00076479 0.00000063 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.19301623 0.00051031 0.00052038 0.00000027 VJTIM 3 Mu3.0011 In3.004 In1.007 -0.16140453 -0.00083152 -0.00067789 0.00000056 VJTIM 3 Mu3.0012 In3.004 In1.007 -0.14243403 0.00184825 0.00108490 0.00000201 VJTIM 3 Mu3.0013 In3.004 In1.007 -0.13564834 -0.00232132 -0.00144162 0.00000335 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.40577442 -0.00002155 -0.00004872 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.39465622 0.00006655 0.00005933 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.36202172 0.00018887 0.00019524 0.00000004 VJTIM 3 Mu3.0004 In3.004 In1.008 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VJTIM 3 Mu3.0008 In3.005 In1.006 -0.23053815 -0.00000913 -0.00007078 0.00000000 VJTIM 3 Mu3.0009 In3.005 In1.006 -0.22368979 0.00100762 0.00118370 0.00000119 VJTIM 3 Mu3.0010 In3.005 In1.006 -0.22304218 -0.00184233 -0.00171322 0.00000316 VJTIM 3 Mu3.0011 In3.005 In1.006 -0.19143048 0.00145974 0.00139454 0.00000204 VJTIM 3 Mu3.0012 In3.005 In1.006 -0.17245998 -0.00160237 -0.00142352 0.00000228 VJTIM 3 Mu3.0013 In3.005 In1.006 -0.16567429 0.00284055 0.00226833 0.00000644 VJTIM 3 Mu3.0001 In3.005 In1.007 -0.40704747 0.00023068 0.00018213 0.00000004 VJTIM 3 Mu3.0002 In3.005 In1.007 -0.39592927 -0.00008878 -0.00008176 0.00000001 VJTIM 3 Mu3.0003 In3.005 In1.007 -0.36329477 0.00048674 0.00066084 0.00000032 VJTIM 3 Mu3.0004 In3.005 In1.007 -0.33133627 0.00006148 0.00014197 0.00000001 VJTIM 3 Mu3.0005 In3.005 In1.007 -0.32778559 -0.00008070 -0.00003390 0.00000000 VJTIM 3 Mu3.0006 In3.005 In1.007 -0.30381449 -0.00516246 -0.00591357 0.00003053 VJTIM 3 Mu3.0007 In3.005 In1.007 -0.29051437 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0.00001808 -0.00010056 0.00000000 VJTIM 3 Mu3.0010 In3.006 In1.006 -0.23507587 0.00099206 0.00084245 0.00000084 VJTIM 3 Mu3.0011 In3.006 In1.006 -0.20346417 -0.00042996 -0.00040819 0.00000018 VJTIM 3 Mu3.0012 In3.006 In1.006 -0.18449367 0.00217009 0.00203452 0.00000442 VJTIM 3 Mu3.0013 In3.006 In1.006 -0.17770798 -0.00321629 -0.00252145 0.00000811 VJTIM 3 Mu3.0001 In3.006 In1.007 -0.41908115 -0.00006560 -0.00009684 0.00000001 VJTIM 3 Mu3.0002 In3.006 In1.007 -0.40796296 0.00004684 0.00006807 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.007 -0.37532846 -0.00044634 -0.00055764 0.00000025 VJTIM 3 Mu3.0004 In3.006 In1.007 -0.34336996 -0.00011632 -0.00015658 0.00000002 VJTIM 3 Mu3.0005 In3.006 In1.007 -0.33981928 0.00001953 -0.00000943 0.00000000 VJTIM 3 Mu3.0006 In3.006 In1.007 -0.31584817 0.00432493 0.00515322 0.00002229 VJTIM 3 Mu3.0007 In3.006 In1.007 -0.30254806 -0.00114129 -0.00126953 0.00000145 VJTIM 3 Mu3.0008 In3.006 In1.007 -0.30115402 -0.00086290 -0.00093297 0.00000081 VJTIM 3 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0.00000014 VJTIM 3 Mu3.0009 In3.007 In1.007 -0.31709415 -0.00146584 -0.00167389 0.00000245 VJTIM 3 Mu3.0010 In3.007 In1.007 -0.31644654 0.00101818 0.00127314 0.00000130 VJTIM 3 Mu3.0011 In3.007 In1.007 -0.28483484 -0.00148353 -0.00162883 0.00000242 VJTIM 3 Mu3.0012 In3.007 In1.007 -0.26586434 0.00363697 0.00288333 0.00001049 VJTIM 3 Mu3.0013 In3.007 In1.007 -0.25907865 -0.00486550 -0.00402754 0.00001960 VJTIM 3 Mu3.0001 In3.007 In1.008 -0.52920472 -0.00002968 -0.00005927 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.008 -0.51808653 0.00012080 0.00009014 0.00000001 VJTIM 3 Mu3.0003 In3.007 In1.008 -0.48545203 0.00034425 0.00032008 0.00000011 VJTIM 3 Mu3.0004 In3.007 In1.008 -0.45349353 -0.00003618 -0.00004052 0.00000000 VJTIM 3 Mu3.0005 In3.007 In1.008 -0.44994285 -0.00008102 -0.00009371 0.00000001 VJTIM 3 Mu3.0006 In3.007 In1.008 -0.42597175 0.00003021 0.00002812 0.00000000 VJTIM 3 Mu3.0007 In3.007 In1.008 -0.41267163 0.00077951 0.00093786 0.00000073 VJTIM 3 Mu3.0008 In3.007 In1.008 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VJTIM 3 Mu3.0008 In3.007 In1.009 -0.43661354 0.00058223 0.00027288 0.00000016 VJTIM 3 Mu3.0009 In3.007 In1.009 -0.42976517 0.00079375 0.00051958 0.00000041 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.42911757 0.00193224 0.00147577 0.00000285 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.39750587 -0.00030907 -0.00033011 0.00000010 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.37853537 0.00156043 0.00093548 0.00000146 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.37174967 -0.00204509 -0.00140731 0.00000288 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.60385787 -0.00011450 -0.00011563 0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.59273967 0.00065006 0.00056008 0.00000036 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.56010517 -0.00033481 -0.00033002 0.00000011 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.52814667 -0.00090915 -0.00099324 0.00000090 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.52459599 0.00100833 0.00104538 0.00000105 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.50062489 -0.00157857 -0.00176874 0.00000279 VJTIM 3 Mu3.0007 In3.007 In1.010 -0.48732477 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In4.003 In2.006 -0.49905262 -0.00008170 -0.00009302 0.00000001 VJTIM 3 Mu3.0008 In4.003 In2.006 -0.49765859 0.00014800 0.00016649 0.00000002 VJTIM 3 Mu3.0009 In4.003 In2.006 -0.49081023 -0.00012669 -0.00017267 0.00000002 VJTIM 3 Mu3.0010 In4.003 In2.006 -0.49016262 -0.00059777 -0.00064449 0.00000039 VJTIM 3 Mu3.0011 In4.003 In2.006 -0.45855092 0.00014243 0.00016414 0.00000002 VJTIM 3 Mu3.0012 In4.003 In2.006 -0.43958042 0.00002558 0.00002802 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.006 -0.43279473 -0.00009940 -0.00011341 0.00000001 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.30088318 -0.00004851 -0.00008687 0.00000000 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.28663560 0.00001829 0.00002722 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.24494635 -0.00037244 -0.00041401 0.00000015 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.24300381 0.00022698 0.00026352 0.00000006 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.23058609 -0.00031840 -0.00026130 0.00000008 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.22876727 -0.00044132 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In2.004 -0.32586008 0.00047264 0.00035811 0.00000017 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.31997390 -0.00086628 -0.00068878 0.00000060 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.29877374 0.00024847 0.00026536 0.00000007 VJTIM 4 Mu4.0010 In3.004 In2.004 -0.28438395 -0.00003232 -0.00003579 0.00000000 VJTIM 4 Mu4.0011 In3.004 In2.004 -0.26823237 0.00075505 0.00052256 0.00000039 VJTIM 4 Mu4.0012 In3.004 In2.004 -0.26481975 0.00068773 0.00046419 0.00000032 VJTIM 4 Mu4.0001 In3.004 In2.005 -0.46106115 -0.00035005 -0.00036718 0.00000013 VJTIM 4 Mu4.0002 In3.004 In2.005 -0.44681357 -0.00000387 0.00000469 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.005 -0.40512431 -0.00027016 -0.00029615 0.00000008 VJTIM 4 Mu4.0004 In3.004 In2.005 -0.40318178 0.00037458 0.00040185 0.00000015 VJTIM 4 Mu4.0005 In3.004 In2.005 -0.39076406 0.00074150 0.00082191 0.00000061 VJTIM 4 Mu4.0006 In3.004 In2.005 -0.38894524 0.00064609 0.00071337 0.00000046 VJTIM 4 Mu4.0007 In3.004 In2.005 -0.37434217 -0.00069436 -0.00049561 0.00000034 VJTIM 4 Mu4.0008 In3.004 In2.005 -0.36845600 0.00094181 0.00078454 0.00000074 VJTIM 4 Mu4.0009 In3.004 In2.005 -0.34725583 -0.00057036 -0.00064342 0.00000037 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.33286604 0.00008738 0.00009773 0.00000001 VJTIM 4 Mu4.0011 In3.004 In2.005 -0.31671447 0.00028218 0.00011639 0.00000003 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.31330184 0.00041568 0.00023135 0.00000010 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.49244572 -0.00004571 -0.00004564 0.00000000 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.47819814 -0.00107809 -0.00104035 0.00000112 VJTIM 4 Mu4.0003 In3.004 In2.006 -0.43650888 0.00080510 0.00090376 0.00000073 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.43456634 0.00100600 0.00111493 0.00000112 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.42214863 -0.00133117 -0.00145993 0.00000194 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.42032980 0.00101253 0.00107689 0.00000109 VJTIM 4 Mu4.0007 In3.004 In2.006 -0.40572674 0.00001456 0.00000914 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.006 -0.39984057 -0.00004777 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In2.003 -0.31919423 0.00295963 0.00329615 0.00000976 VJTIM 4 Mu4.0006 In3.005 In2.003 -0.31737541 0.00167493 0.00200352 0.00000336 VJTIM 4 Mu4.0007 In3.005 In2.003 -0.30277234 -0.00018358 -0.00019715 0.00000004 VJTIM 4 Mu4.0008 In3.005 In2.003 -0.29688617 0.00024134 0.00027369 0.00000007 VJTIM 4 Mu4.0009 In3.005 In2.003 -0.27568600 -0.00166437 -0.00169470 0.00000282 VJTIM 4 Mu4.0010 In3.005 In2.003 -0.26129621 -0.00386370 -0.00428255 0.00001655 VJTIM 4 Mu4.0011 In3.005 In2.003 -0.24514464 -0.00084315 -0.00086187 0.00000073 VJTIM 4 Mu4.0012 In3.005 In2.003 -0.24173201 -0.00118279 -0.00122630 0.00000145 VJTIM 4 Mu4.0001 In3.005 In2.004 -0.50118719 0.00015299 0.00011226 0.00000002 VJTIM 4 Mu4.0002 In3.005 In2.004 -0.48693961 0.00274688 0.00285084 0.00000783 VJTIM 4 Mu4.0003 In3.005 In2.004 -0.44525035 -0.00072746 -0.00086218 0.00000063 VJTIM 4 Mu4.0004 In3.005 In2.004 -0.44330782 -0.00155536 -0.00162732 0.00000253 VJTIM 4 Mu4.0005 In3.005 In2.004 -0.43089010 0.00259185 0.00298876 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0.00015754 0.00025888 0.00000004 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.38829024 0.00020548 0.00017087 0.00000004 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.38240406 -0.00008484 -0.00010412 0.00000001 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.36120390 -0.00084382 -0.00104267 0.00000088 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.34681411 0.00014514 0.00016753 0.00000002 VJTIM 4 Mu4.0011 In4.002 In1.008 -0.33066254 -0.00017860 -0.00017999 0.00000003 VJTIM 4 Mu4.0012 In4.002 In1.008 -0.32724991 -0.00056152 -0.00061872 0.00000035 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.50034516 0.00021101 0.00023841 0.00000005 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.48609757 0.00279166 0.00297253 0.00000830 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.44440832 -0.00077919 -0.00083385 0.00000065 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.44246578 -0.00126774 -0.00145546 0.00000185 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.43004807 0.00394472 0.00471027 0.00001858 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.42822924 -0.00232622 -0.00277368 0.00000645 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.41362618 0.00003763 0.00006718 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.40774000 0.00034185 0.00037886 0.00000013 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.38653984 -0.00064541 -0.00085377 0.00000055 VJTIM 4 Mu4.0010 In4.002 In1.009 -0.37215005 -0.00193119 -0.00237934 0.00000459 VJTIM 4 Mu4.0011 In4.002 In1.009 -0.35599848 -0.00005325 -0.00005070 0.00000000 VJTIM 4 Mu4.0012 In4.002 In1.009 -0.35258585 0.00000961 -0.00000048 0.00000000 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.54966236 0.00033242 0.00037224 0.00000012 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.53541478 0.00280412 0.00302082 0.00000847 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.49372552 -0.00098794 -0.00100247 0.00000099 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.49178299 -0.00068486 -0.00070892 0.00000049 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.47936527 0.00500511 0.00582728 0.00002917 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.47754644 0.00026458 0.00046801 0.00000012 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.46294338 0.00013728 0.00016707 0.00000002 VJTIM 4 Mu4.0008 In4.002 In1.010 -0.45705721 0.00039097 0.00038429 0.00000015 VJTIM 4 Mu4.0009 In4.002 In1.010 -0.43585704 0.00004337 0.00012792 0.00000001 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.42146725 0.00262470 0.00311388 0.00000817 VJTIM 4 Mu4.0011 In4.002 In1.010 -0.40531568 -0.00006771 -0.00009047 0.00000001 VJTIM 4 Mu4.0012 In4.002 In1.010 -0.40190305 0.00021746 0.00024488 0.00000005 VJTIM 4 Mu4.0001 In4.003 In1.004 0.24206196 -0.00005146 0.00004554 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.004 0.25630954 0.00000388 -0.00000077 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.004 0.29799880 -0.00021807 0.00022736 -0.00000005 VJTIM 4 Mu4.0004 In4.003 In1.004 0.29994133 0.00018495 -0.00019400 -0.00000004 VJTIM 4 Mu4.0001 In4.003 In1.005 0.22511847 0.00011522 -0.00010647 -0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.005 0.23936605 -0.00001124 0.00001670 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.005 0.28105531 0.00034466 -0.00039550 -0.00000014 VJTIM 4 Mu4.0004 In4.003 In1.005 0.28299784 0.00021607 -0.00026149 -0.00000006 VJTIM 4 Mu4.0005 In4.003 In1.005 0.29541556 -0.00008343 0.00016001 -0.00000001 VJTIM 4 Mu4.0006 In4.003 In1.005 0.29723438 0.00055643 -0.00061013 -0.00000034 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.34204193 -0.00000812 -0.00001627 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.32779435 0.00001344 0.00001099 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.28610509 -0.00030713 -0.00032404 0.00000010 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.28416255 0.00019297 0.00021031 0.00000004 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.27174484 -0.00034857 -0.00033264 0.00000012 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.26992601 -0.00044665 -0.00041112 0.00000018 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.25532295 0.00019731 0.00017479 0.00000003 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.24943678 -0.00078156 -0.00055183 0.00000043 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.22823661 0.00073914 0.00077695 0.00000057 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.21384682 0.00003556 0.00003056 0.00000000 VJTIM 4 Mu4.0011 In4.003 In1.006 -0.19769525 0.00244778 0.00226987 0.00000556 VJTIM 4 Mu4.0012 In4.003 In1.006 -0.19428262 0.00312329 0.00244725 0.00000764 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.40062412 -0.00025826 -0.00034438 0.00000009 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.38637653 -0.00057862 -0.00072538 0.00000042 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.34468728 -0.00073798 -0.00090746 0.00000067 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.34274474 -0.00087552 -0.00112484 0.00000098 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.33032702 -0.00210834 -0.00249875 0.00000527 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.32850820 -0.00222483 -0.00258236 0.00000575 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.31390514 0.00018399 0.00016841 0.00000003 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.30801896 -0.00010514 -0.00009810 0.00000001 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.28681880 -0.00058491 -0.00095666 0.00000056 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.27242901 -0.01026173 -0.01120706 0.00011500 VJTIM 4 Mu4.0011 In4.003 In1.007 -0.25627744 0.00057991 0.00059413 0.00000034 VJTIM 4 Mu4.0012 In4.003 In1.007 -0.25286481 0.00054998 0.00056938 0.00000031 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.48795920 0.00007973 0.00005114 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.47371162 -0.00001074 -0.00000745 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.43202236 0.00016490 0.00017282 0.00000003 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.43007983 -0.00012266 -0.00012226 0.00000001 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.41766211 0.00010897 0.00012754 0.00000001 VJTIM 4 Mu4.0006 In4.003 In1.008 -0.41584329 0.00014147 0.00013792 0.00000002 VJTIM 4 Mu4.0007 In4.003 In1.008 -0.40124022 -0.00006607 -0.00006477 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.008 -0.39535405 0.00023339 0.00020162 0.00000005 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.37415388 -0.00022805 -0.00027624 0.00000006 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.35976409 0.00004438 0.00005260 0.00000000 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.34361252 -0.00042323 -0.00041432 0.00000018 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.34019989 -0.00054481 -0.00054607 0.00000030 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.51329514 0.00031930 0.00043429 0.00000014 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.49904756 0.00176694 0.00200148 0.00000354 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.45735830 -0.00010084 -0.00005732 0.00000001 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.45541577 -0.00080285 -0.00102055 0.00000082 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.44299805 0.00623691 0.00729095 0.00004547 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.44117923 -0.00192548 -0.00219507 0.00000423 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.42657616 0.00009562 0.00013143 0.00000001 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.42068999 0.00014784 0.00017618 0.00000003 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.39948982 -0.00088065 -0.00119014 0.00000105 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.38510003 -0.00712806 -0.00827124 0.00005896 VJTIM 4 Mu4.0011 In4.003 In1.009 -0.36894846 -0.00001080 -0.00002525 0.00000000 VJTIM 4 Mu4.0012 In4.003 In1.009 -0.36553583 -0.00013911 -0.00016809 0.00000002 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.56261234 0.00054369 0.00067464 0.00000037 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.54836476 0.00248852 0.00270043 0.00000672 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.50667551 0.00035255 0.00042144 0.00000015 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.50473297 -0.00019895 -0.00009070 0.00000002 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.49231525 0.00707666 0.00841482 0.00005955 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.49049643 0.00068207 0.00075834 0.00000052 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.47589337 0.00016792 0.00020063 0.00000003 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.47000719 0.00013617 0.00013647 0.00000002 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.44880703 -0.00043962 -0.00036286 0.00000016 VJTIM 4 Mu4.0010 In4.003 In1.010 -0.43441724 0.00567752 0.00661170 0.00003754 VJTIM 4 Mu4.0011 In4.003 In1.010 -0.41826566 -0.00032483 -0.00035844 0.00000012 VJTIM 4 Mu4.0012 In4.003 In1.010 -0.41485303 -0.00002615 -0.00001197 0.00000000 ATVX 1 Mu1.0001 Se1.034 1.48086929 0.05459666 -0.03416152 -0.00186510 ATVX 1 Mu1.0004 Se1.034 1.51718500 0.07128608 -0.04363540 -0.00311060 AIVX 1 Mu1.0001 In1.010 Se1.014 0.29704471 0.00011128 -0.00017334 -0.00000002 AIVX 1 Mu1.0001 In2.006 Se2.009 0.29648994 -0.00005244 0.00008259 0.00000000 AIVX 2 Mu2.0001 In2.006 Se1.014 0.29001239 0.00000383 -0.00000710 0.00000000 AIVX 3 Mu3.0004 In3.004 Se1.024 0.77695570 0.02764730 -0.02784589 -0.00076986 AIVX 3 Mu3.0048 In3.004 Se1.024 1.00839036 0.02948963 -0.02513426 -0.00074120 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.28310977 0.00014953 -0.00018924 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.28088737 -0.00013511 0.00016792 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29798490 -0.00013549 0.00017870 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24950280 0.00011767 -0.00012805 -0.00000002 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.28142401 0.00130593 -0.00165472 -0.00000216 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.29437354 -0.00017061 0.00020481 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.21811823 0.00000133 -0.00000180 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.27597403 -0.00001902 0.00002492 0.00000000 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.29127886 -0.00008432 0.00010802 -0.00000001 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.25003944 -0.00221950 0.00264445 -0.00000587 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.26298897 0.00000370 -0.00000407 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.29050282 0.00000431 -0.00000565 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.28255500 -0.00137719 0.00174325 -0.00000240 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.29484205 0.00029298 -0.00033192 -0.00000010 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.29606418 -0.00100052 0.00127259 -0.00000127 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.28311419 -0.00042697 0.00054893 -0.00000023 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26976547 0.00016946 -0.00021005 -0.00000004 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28769811 0.00009152 -0.00012159 -0.00000001 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23838090 0.00009490 -0.00010337 -0.00000001 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29376219 0.00054905 -0.00074818 -0.00000041 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27030211 -0.00116502 0.00147907 -0.00000172 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28325164 -0.00013478 0.00016327 -0.00000002 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29903764 0.00011202 -0.00014198 -0.00000002 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26921070 -0.00117752 0.00149170 -0.00000176 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23782613 -0.00177222 0.00209516 -0.00000371 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29320742 -0.00049550 0.00067431 -0.00000033 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28493535 -0.00084834 0.00108416 -0.00000092 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27290167 0.00026952 -0.00035027 -0.00000009 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28149775 -0.00022877 0.00025603 -0.00000006 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25011318 0.00001531 -0.00001776 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29165416 -0.00104542 0.00134924 -0.00000141 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28238973 -0.00038666 0.00044785 -0.00000017 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28361186 0.00002663 -0.00003722 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.27066188 -0.00001699 0.00001445 0.00000000 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28183496 0.00066610 -0.00085439 -0.00000057 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28672896 0.00004659 -0.00005605 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.28450656 -0.00004457 0.00005562 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25312199 0.00006676 -0.00008099 -0.00000001 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29466297 0.00007014 -0.00007522 -0.00000001 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.22173743 -0.00000175 0.00000207 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.27906151 -0.00000582 0.00000696 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.26327840 0.00007272 -0.00009968 -0.00000001 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.29650295 -0.00000033 0.00000058 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.29412201 -0.00001118 0.00001404 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29555411 -0.00006814 0.00007233 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27407440 0.00002336 -0.00003339 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29342528 -0.00006657 0.00009267 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26204071 0.00001903 -0.00001980 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29396192 -0.00017883 0.00024312 -0.00000004 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27063680 0.00032314 -0.00037458 -0.00000012 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23925223 -0.00000761 0.00000828 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29539585 0.00001435 -0.00001877 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27117344 -0.00060512 0.00078676 -0.00000048 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28412296 0.00001319 -0.00001753 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29251591 0.00006234 -0.00008504 -0.00000001 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29196114 0.00020425 -0.00026965 -0.00000006 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27497603 0.00005678 -0.00007383 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29290866 0.00005988 -0.00007447 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24359146 0.00005883 -0.00007174 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29973508 -0.00012759 0.00015700 -0.00000002 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28513244 -0.00006121 0.00006603 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28380118 -0.00006604 0.00007458 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25241661 0.00006908 -0.00009360 -0.00000001 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29798490 0.00035147 -0.00045747 -0.00000016 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24950280 -0.00029947 0.00034505 -0.00000010 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.28142401 0.00058525 -0.00072829 -0.00000043 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.29437354 0.00034137 -0.00041433 -0.00000014 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.28255500 -0.00060173 0.00074598 -0.00000045 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.29484205 0.00037501 -0.00041870 -0.00000016 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.29606418 -0.00147453 0.00186579 -0.00000275 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.28311419 -0.00061987 0.00078842 -0.00000049 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26976547 -0.00001158 0.00001245 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28769811 -0.00027695 0.00036078 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23838090 -0.00025347 0.00029104 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29376219 0.00003774 -0.00004653 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27030211 -0.00050043 0.00062519 -0.00000031 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28325164 0.00028796 -0.00035048 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29903764 -0.00014760 0.00019475 -0.00000003 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26921070 -0.00049372 0.00061748 -0.00000030 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28493535 -0.00124904 0.00158882 -0.00000198 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27290167 0.00039318 -0.00050473 -0.00000020 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28149775 -0.00029946 0.00033411 -0.00000010 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25011318 0.00002102 -0.00002395 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29165416 -0.00154815 0.00196832 -0.00000305 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28238973 -0.00014527 0.00015347 -0.00000002 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28361186 0.00004686 -0.00006040 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.27066188 0.00001749 -0.00001979 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28183496 -0.00098962 0.00124327 -0.00000123 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25312199 0.00000422 -0.00000470 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29466297 -0.00001137 0.00001446 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29555411 0.00001313 -0.00001720 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27407440 0.00004678 -0.00006367 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29342528 -0.00002005 0.00002988 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26204071 -0.00001105 0.00001263 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29396192 0.00028804 -0.00039358 -0.00000011 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27063680 0.00011009 -0.00011517 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23925223 -0.00000427 0.00000458 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29539585 -0.00000572 0.00000669 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27117344 0.00090244 -0.00114894 -0.00000104 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28412296 0.00000748 -0.00000943 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29251591 0.00002002 -0.00002964 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29196114 -0.00030766 0.00041466 -0.00000013 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27497603 0.00000258 -0.00000366 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29290866 -0.00001392 0.00002172 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24359146 0.00000422 -0.00000446 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29973508 -0.00001084 0.00001443 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28513244 0.00000386 -0.00000503 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28380118 0.00001439 -0.00001879 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9919 1.9912 1.9899 1.9890 1.9846 1.9846 1.9772 1.9762 1.9733 1 FE 1s 0.5828 -0.0987 -0.0017 0.1052 -0.0001 -0.0922 0.0778 -0.0015 -0.1096 0.0043 2 FE 1s 1.0290 -0.1880 -0.0032 0.1924 -0.0002 -0.1682 0.1421 -0.0030 -0.2237 0.0088 3 FE 1s 0.6669 -0.1218 -0.0019 0.1731 -0.0001 -0.1822 0.1537 -0.0023 -0.1564 0.0061 4 FE 1s 0.0713 0.1555 0.0032 -0.0943 0.0001 0.0402 -0.0335 0.0022 0.2177 -0.0095 5 FE 1s -0.0117 -0.0197 -0.0003 -0.0074 -0.0003 0.0120 -0.0102 -0.0003 -0.0574 0.0023 6 FE 1s 0.0065 -0.0083 -0.0002 -0.0153 0.0001 0.0340 -0.0287 0.0001 0.0045 -0.0001 7 FE 2px 0.0000 -0.0014 0.0592 -0.0008 0.1173 -0.0565 -0.0663 -0.0105 0.0009 0.0209 8 FE 2px 0.0000 -0.0088 0.3883 -0.0054 0.7762 -0.3788 -0.4445 -0.0718 0.0059 0.1439 9 FE 2px 0.0000 -0.0050 0.2143 -0.0027 0.3862 -0.2163 -0.2542 -0.0188 0.0022 0.0587 10 FE 2px 0.0000 -0.0020 0.0650 -0.0008 0.0462 0.0752 0.0896 0.0162 -0.0016 -0.0518 11 FE 2px 0.0001 -0.0010 0.0291 -0.0013 0.1403 0.1688 0.2005 -0.0650 0.0020 0.0175 12 FE 2pz 0.0001 -0.0722 -0.0027 -0.1163 -0.0007 -0.0549 0.0459 0.0003 0.0383 -0.0016 13 FE 2pz 0.0006 -0.4741 -0.0180 -0.7697 -0.0049 -0.3697 0.3090 0.0020 0.2622 -0.0111 14 FE 2pz -0.0070 -0.2564 -0.0096 -0.3884 -0.0027 -0.2270 0.1901 0.0009 0.1199 -0.0051 15 FE 2pz 0.0192 -0.0956 -0.0025 -0.0810 0.0004 0.1971 -0.1666 -0.0007 -0.0812 0.0045 16 FE 2pz 0.0266 -0.0098 -0.0005 -0.0716 0.0002 0.1302 -0.1100 0.0000 0.0124 -0.0002 17 FE 3d0 0.0069 0.0120 0.0000 -0.0013 -0.0006 0.0009 -0.0028 -0.0006 0.0566 -0.0042 18 FE 3d0 0.0081 0.0081 0.0002 -0.0044 -0.0002 0.0127 -0.0116 0.0000 0.0304 -0.0021 19 FE 3d0 0.0044 0.0016 -0.0001 -0.0221 -0.0002 0.0145 -0.0122 -0.0001 -0.0036 -0.0002 20 FE 3d1+ 0.0001 0.0013 -0.0367 -0.0004 0.0523 0.0490 0.0584 -0.0877 0.0065 0.1466 21 FE 3d1+ 0.0001 0.0007 -0.0249 -0.0004 0.0590 0.0561 0.0667 -0.0623 0.0034 0.0741 22 FE 3d1+ 0.0001 -0.0006 0.0189 -0.0007 0.0893 0.1088 0.1296 -0.0533 0.0023 0.0404 23 FE 3d2+ 0.0001 -0.0003 0.0135 0.0004 -0.0394 -0.0344 -0.0409 -0.0940 -0.0014 -0.0815 24 FE 3d2+ 0.0001 -0.0004 0.0079 0.0005 -0.0392 -0.0365 -0.0429 -0.0587 -0.0010 -0.0426 25 FE 3d2+ -0.0002 0.0004 -0.0118 0.0010 -0.1009 -0.1222 -0.1450 0.0434 -0.0034 -0.0619 26 FE 4f0 -0.0003 0.0001 0.0001 -0.0015 0.0006 -0.0005 0.0018 -0.0002 0.0004 0.0002 27 FE 4f1+ -0.0001 0.0000 0.0007 0.0002 -0.0015 0.0005 0.0015 0.0009 -0.0001 -0.0035 28 FE 4f2+ 0.0001 -0.0001 -0.0020 -0.0005 -0.0003 -0.0002 -0.0014 0.0035 0.0001 0.0028 29 FE 4f3+ 0.0001 0.0014 0.0001 0.0000 0.0001 -0.0007 0.0005 0.0001 0.0008 0.0000 30 H1 1s 0.0003 0.0399 0.0693 -0.0480 -0.0690 -0.0182 -0.0068 -0.0048 -0.1227 0.2000 31 H1 1s 0.0007 -0.0097 0.0136 -0.0199 0.0350 0.0820 0.0432 -0.0142 -0.0508 0.0930 32 H2 1s 0.0006 0.0841 -0.0655 -0.0957 0.0676 -0.0028 0.0252 0.0001 -0.2696 -0.1850 33 H2 1s 0.0011 -0.0188 -0.0140 -0.0385 -0.0352 -0.0016 -0.1110 0.0126 -0.1134 -0.0861 34 O1 1s -0.0312 -0.2036 -0.3280 0.1211 0.1632 0.0217 -0.0584 0.0278 0.0004 0.0399 35 O1 1s 0.0362 0.2351 0.3974 -0.1389 -0.1483 0.0267 0.1257 -0.0786 0.0106 -0.0791 36 O1 2px -0.0156 -0.0183 -0.0129 -0.0405 -0.0597 -0.0236 -0.0327 -0.0070 -0.2518 0.4084 37 O1 2px -0.0157 -0.0166 -0.0336 -0.0216 -0.0590 -0.0617 -0.0451 0.0017 -0.1993 0.3341 38 O1 2px 0.0002 0.0209 -0.0091 -0.0021 -0.0784 -0.1066 -0.0806 0.0188 -0.0107 0.0488 39 O23 1s -0.0634 -0.4344 0.3126 0.2401 -0.1602 0.1028 -0.0472 -0.0274 0.0002 -0.0379 40 O23 1s 0.0735 0.5036 -0.3797 -0.2744 0.1452 -0.1665 -0.0076 0.0784 0.0240 0.0759 41 O23 2px 0.0160 0.0189 0.0425 0.0399 0.0053 0.0143 0.0252 0.6984 0.2701 0.2436 42 O23 2px 0.0160 0.0181 0.0188 0.0215 -0.0101 -0.0011 -0.0264 0.5882 0.2138 0.2048 43 O23 2px -0.0005 -0.0195 -0.0263 0.0042 -0.1622 -0.1713 -0.2490 0.1715 0.0096 0.0090 44 O23 2py 0.0275 0.0361 -0.0396 0.0709 -0.0705 -0.0460 -0.0452 -0.4003 0.4813 0.2944 45 O23 2py 0.0275 0.0337 -0.0495 0.0385 -0.0609 -0.0247 -0.0771 -0.3288 0.3814 0.2388 46 O23 2py -0.0004 -0.0355 0.0030 0.0045 0.0035 0.0542 -0.0155 -0.0762 0.0238 0.0499 47 N1 1s 0.0219 -0.0157 0.0104 -0.0613 0.0524 0.1681 -0.0170 -0.0182 0.0024 0.0166 48 N1 2px -0.0468 0.0382 -0.0249 0.1427 -0.1251 -0.4072 0.0373 0.0395 -0.0025 -0.0412 49 N1 2px -0.0389 0.0342 -0.0592 0.1178 -0.2009 -0.4601 -0.1181 0.0732 0.0025 -0.0425 50 N1 2py -0.0810 0.0662 -0.0470 0.2471 -0.2253 -0.7163 0.0507 0.0800 -0.0045 -0.0708 51 N1 2py -0.0674 0.0572 -0.0455 0.2026 -0.2332 -0.6458 -0.0257 0.0722 0.0050 -0.0804 52 N1 2pz -0.0651 0.0519 -0.0392 0.1979 -0.1855 -0.5794 0.0334 0.0571 -0.0058 -0.0585 53 N1 2pz -0.0802 0.0731 -0.0423 0.2457 -0.2016 -0.6818 0.0787 0.0822 0.0143 -0.0616 54 N2 1s 0.0109 -0.0073 -0.0112 -0.0300 -0.0523 -0.0081 -0.1182 0.0185 -0.0004 -0.0164 55 N2 2px 0.0465 -0.0355 -0.0570 -0.1392 -0.2572 -0.0552 -0.5871 0.0902 -0.0050 -0.0802 56 N2 2px 0.0385 -0.0299 -0.0721 -0.1131 -0.3021 -0.1570 -0.6160 0.1001 -0.0114 -0.0887 57 N2 2pz -0.0323 0.0240 0.0417 0.0964 0.1850 0.0465 0.4166 -0.0579 0.0024 0.0574 58 N2 2pz -0.0398 0.0343 0.0458 0.1201 0.2012 0.0257 0.4754 -0.0827 0.0130 0.0590 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.3453 1.0040 0.9591 0.0225 0.0200 0.0182 0.0177 0.0134 0.0099 0.0098 1 FE 1s -0.0014 0.0002 0.0000 0.1888 -0.0015 0.0576 -0.0047 0.1721 0.1342 -0.0040 2 FE 1s -0.0026 0.0006 0.0000 0.5113 -0.0043 0.1801 -0.0146 0.5201 0.4454 -0.0130 3 FE 1s -0.0035 0.0000 0.0001 0.1401 -0.0007 -0.0301 0.0019 -0.0070 -0.1092 0.0032 4 FE 1s 0.0515 -0.0014 0.0009 -1.4329 0.0096 -0.4224 0.0335 -1.6065 -1.7200 0.0466 5 FE 1s -0.0098 0.0006 -0.0003 0.3074 -0.0016 0.1511 -0.0115 0.4899 0.8251 -0.0216 6 FE 1s -0.0029 -0.0001 0.0000 0.0026 0.0002 -0.0174 0.0013 -0.0319 -0.1001 0.0024 7 FE 2px 0.0000 -0.0008 0.0026 -0.0003 -0.0270 -0.0007 -0.0043 -0.0004 -0.0015 -0.0707 8 FE 2px -0.0002 -0.0058 0.0189 -0.0021 -0.2203 -0.0057 -0.0368 -0.0030 -0.0131 -0.6209 9 FE 2px -0.0001 0.0114 -0.0074 0.0009 0.0791 0.0011 -0.0047 0.0017 0.0079 0.3887 10 FE 2px 0.0002 -0.0179 -0.0073 0.0028 0.3241 0.0136 0.1276 0.0049 0.0179 0.8436 11 FE 2px 0.0001 -0.0556 0.0550 -0.0001 -0.0828 -0.0018 -0.0068 -0.0008 0.0032 0.1200 12 FE 2pz 0.0011 0.0000 0.0000 -0.0310 0.0001 0.0124 -0.0008 0.0137 0.0853 -0.0019 13 FE 2pz 0.0081 0.0003 0.0001 -0.2534 0.0007 0.0994 -0.0066 0.1116 0.7436 -0.0170 14 FE 2pz 0.0022 0.0001 0.0000 0.0350 0.0005 -0.0655 0.0049 -0.0894 -0.4847 0.0113 15 FE 2pz -0.0263 -0.0003 -0.0002 0.4725 -0.0024 -0.1225 0.0077 -0.0266 -0.9451 0.0214 16 FE 2pz 0.0128 0.0000 0.0001 -0.0131 -0.0013 0.0583 -0.0043 0.0718 0.2363 -0.0051 17 FE 3d0 1.2044 0.0034 0.0101 0.4234 0.0030 -0.6543 0.0441 -0.3366 0.2313 -0.0038 18 FE 3d0 0.3890 0.0016 0.0032 -0.4887 -0.0050 0.9158 -0.0621 0.5218 -0.4177 0.0077 19 FE 3d0 0.0329 0.0005 0.0003 -0.1748 -0.0011 0.2752 -0.0187 0.1232 0.0749 -0.0041 20 FE 3d1+ 0.0093 0.3522 -1.2116 0.0022 0.1550 -0.0092 -0.0848 -0.0040 0.0041 0.1278 21 FE 3d1+ 0.0027 0.0868 -0.3236 -0.0039 -0.1098 0.0188 0.1513 0.0082 -0.0080 -0.2311 22 FE 3d1+ -0.0003 -0.0628 0.0753 -0.0001 -0.1544 -0.0058 -0.0547 -0.0010 0.0001 -0.0442 23 FE 3d2+ 0.0063 -1.2163 -0.3310 0.0009 0.1872 -0.0008 -0.0121 -0.0007 -0.0076 -0.3977 24 FE 3d2+ 0.0014 -0.3287 -0.0966 -0.0010 -0.1850 -0.0007 -0.0228 0.0014 0.0113 0.6135 25 FE 3d2+ -0.0001 0.0930 -0.0798 0.0009 0.0418 0.0071 0.0693 0.0025 0.0044 0.2352 26 FE 4f0 -0.0022 -0.0001 0.0002 0.0215 0.0001 -0.0230 0.0015 -0.0156 -0.0079 -0.0001 27 FE 4f1+ 0.0000 0.0004 -0.0001 0.0000 0.0032 -0.0003 -0.0012 -0.0004 -0.0001 0.0015 28 FE 4f2+ -0.0001 -0.0012 0.0002 0.0004 0.0104 -0.0005 -0.0013 -0.0004 -0.0031 -0.0137 29 FE 4f3+ -0.0002 0.0000 0.0000 0.0024 0.0005 -0.0013 0.0001 -0.0055 -0.0012 0.0019 30 H1 1s 0.0208 -0.0224 0.0311 -0.0080 -0.0134 0.1736 -0.3517 -0.1652 0.0891 0.0676 31 H1 1s 0.0069 -0.0425 0.0442 0.1207 -0.0499 0.1504 -0.4156 -0.0949 0.0672 0.0643 32 H2 1s 0.0414 0.0224 -0.0305 -0.0117 0.0106 0.4193 0.3083 -0.3328 0.1740 -0.0731 33 H2 1s 0.0137 0.0426 -0.0441 0.2467 0.0455 0.3882 0.3748 -0.1910 0.1293 -0.0695 34 O1 1s 0.0075 -0.0479 0.0429 -0.1986 0.1208 0.0325 -0.2278 -0.3580 0.2736 0.5819 35 O1 1s -0.0289 0.0753 -0.0569 0.0733 -0.0658 -0.1160 0.1542 -0.0460 0.0762 0.0646 36 O1 2px 0.0305 -0.0581 0.0674 -0.3685 0.2004 -0.2435 0.6744 0.2311 0.0424 0.1993 37 O1 2px 0.0386 -0.0612 0.0690 -0.0186 -0.0554 0.0792 -0.1554 -0.1035 -0.0881 -0.1030 38 O1 2px 0.0160 0.0041 -0.0024 -0.1052 -0.0193 0.0278 -0.0239 -0.0801 -0.0789 -0.1882 39 O23 1s 0.0152 0.0478 -0.0428 -0.3982 -0.1166 0.1077 0.2178 -0.7202 0.5086 -0.5950 40 O23 1s -0.0584 -0.0753 0.0562 0.1464 0.0660 -0.2652 -0.1278 -0.0914 0.1471 -0.0668 41 O23 2px -0.0281 -0.1190 -0.0754 0.3711 -0.9022 0.3209 0.4927 -0.2356 -0.0264 0.3782 42 O23 2px -0.0368 -0.1072 -0.0700 0.0187 0.5741 -0.1017 -0.2123 0.1056 0.0746 -0.3614 43 O23 2px -0.0160 0.0593 -0.0794 0.1055 0.2784 -0.0318 -0.0673 0.0808 0.0665 -0.3217 44 O23 2py -0.0534 0.0020 0.1203 0.6514 0.7395 0.5418 0.4151 -0.4029 -0.0641 0.0131 45 O23 2py -0.0678 -0.0085 0.1187 0.0287 -0.3941 -0.1659 -0.0343 0.1770 0.1503 0.0836 46 O23 2py -0.0281 -0.0294 0.0424 0.1807 -0.1826 -0.0535 0.0183 0.1358 0.1293 -0.0383 47 N1 1s -0.0007 -0.0139 0.0163 0.0429 -0.0272 0.0356 0.0005 0.1096 0.1720 -0.0474 48 N1 2px -0.0016 0.0357 -0.0524 -0.0940 0.0483 -0.0773 0.0104 -0.2186 -0.2841 0.1218 49 N1 2px 0.0098 0.0865 -0.0825 -0.1008 0.0543 -0.0068 0.0055 -0.0875 -0.1828 -0.2568 50 N1 2py -0.0029 0.0791 -0.0747 -0.1626 0.1064 -0.1354 0.0046 -0.3792 -0.4937 0.1037 51 N1 2py 0.0171 0.1113 -0.1167 -0.1730 0.0643 -0.0065 0.0650 -0.1494 -0.3051 0.0834 52 N1 2pz 0.0155 0.0598 -0.0674 -0.1590 0.0609 -0.0369 0.0051 -0.2718 -0.4678 0.1151 53 N1 2pz -0.0146 0.0944 -0.0958 -0.1346 0.1161 -0.1696 0.0500 -0.2555 -0.2667 -0.0347 54 N2 1s -0.0004 0.0138 -0.0164 0.0217 0.0263 0.0179 -0.0046 0.0554 0.0878 0.0414 55 N2 2px 0.0011 0.0862 -0.0910 0.0950 0.1125 0.0798 -0.0085 0.2214 0.2907 0.1304 56 N2 2px -0.0101 0.1396 -0.1428 0.0993 0.0810 0.0149 0.0565 0.0896 0.1725 -0.0696 57 N2 2pz 0.0081 -0.0595 0.0677 -0.0801 -0.0590 -0.0200 0.0000 -0.1377 -0.2381 -0.0991 58 N2 2pz -0.0072 -0.0945 0.0957 -0.0671 -0.1124 -0.0921 -0.0309 -0.1299 -0.1298 0.0466 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0078 0.0057 0.0036 0.0035 0.0027 0.0026 0.0022 0.0022 0.0020 0.0020 1 FE 1s -0.0012 0.0001 0.0044 -0.2345 -0.3310 -0.0105 -0.0956 -0.0113 -0.5757 0.0131 2 FE 1s -0.0044 0.0002 0.0165 -0.8946 -1.3600 -0.0427 -0.4322 -0.0505 -2.5084 0.0587 3 FE 1s 0.0025 0.0002 -0.0087 0.4702 1.0328 0.0312 0.4742 0.0521 2.3566 -0.0606 4 FE 1s 0.0067 -0.0007 -0.0566 3.1043 1.5367 0.0436 -0.2808 -0.0294 -1.6647 0.0568 5 FE 1s -0.0031 -0.0010 0.0261 -1.3768 -0.6498 -0.0161 -0.1310 -0.0056 0.6022 -0.0141 6 FE 1s 0.0003 0.0001 -0.0018 0.0852 0.0049 0.0001 0.0361 0.0016 -0.0941 0.0014 7 FE 2px -0.0385 -0.0550 0.0222 0.0005 -0.0040 0.1276 0.0014 -0.0086 0.0000 0.0036 8 FE 2px -0.3459 -0.5220 0.2235 0.0048 -0.0444 1.4046 0.0161 -0.0853 -0.0001 0.0361 9 FE 2px 0.2790 0.4602 -0.2285 -0.0050 0.0548 -1.7352 -0.0194 0.1020 -0.0007 -0.0666 10 FE 2px 0.4675 0.5192 0.5370 0.0110 -0.0231 0.5814 -0.0355 0.4940 0.0034 0.4203 11 FE 2px -0.2146 -0.0160 -0.3672 -0.0074 -0.0029 0.0720 0.0053 -0.0579 0.0010 0.0266 12 FE 2pz -0.0002 0.0000 0.0006 -0.0220 0.1266 0.0035 0.0317 0.0021 -0.0646 0.0023 13 FE 2pz -0.0015 -0.0004 0.0065 -0.2296 1.3812 0.0387 0.3848 0.0253 -0.7773 0.0286 14 FE 2pz 0.0013 0.0001 -0.0073 0.2717 -1.7242 -0.0479 -0.5159 -0.0330 1.0689 -0.0359 15 FE 2pz 0.0007 0.0024 -0.0110 0.5893 0.1894 -0.0003 0.5542 0.0311 -1.3703 0.0150 16 FE 2pz -0.0002 -0.0003 0.0048 -0.3289 0.2798 0.0075 -0.1024 -0.0028 0.4262 -0.0031 17 FE 3d0 0.0065 -0.0019 0.0004 0.0324 0.1035 0.0034 0.0107 0.0013 0.0447 -0.0002 18 FE 3d0 -0.0092 0.0020 -0.0008 -0.0518 -0.1820 -0.0063 -0.0336 -0.0044 -0.1650 0.0021 19 FE 3d0 -0.0034 0.0019 0.0040 -0.1784 0.0910 0.0084 -0.0292 0.0048 0.4743 -0.0028 20 FE 3d1+ -0.7464 0.0815 -0.0086 0.0007 0.0025 -0.1044 -0.0053 0.0708 0.0008 0.0286 21 FE 3d1+ 1.5041 0.0238 0.3097 0.0031 -0.0105 0.4196 0.0266 -0.3378 -0.0018 -0.1597 22 FE 3d1+ -0.0387 -0.1240 -0.0927 0.0000 0.0135 -0.3393 0.0187 -0.2245 0.0053 -0.1492 23 FE 3d2+ 0.0074 0.6708 -0.0986 -0.0012 -0.0055 0.1783 -0.0023 0.0210 -0.0010 0.0139 24 FE 3d2+ -0.1593 -1.4595 0.0554 -0.0002 0.0163 -0.5535 -0.0013 0.0339 0.0022 -0.0005 25 FE 3d2+ 0.2864 0.0735 0.0054 0.0008 -0.0098 0.3387 -0.0111 0.1075 -0.0028 0.0787 26 FE 4f0 0.0015 0.0020 -0.0006 -0.0185 -0.3135 -0.0139 1.3385 0.1072 0.1018 -0.0096 27 FE 4f1+ -0.0287 0.0133 0.0246 0.0016 -0.0049 0.0394 0.1011 -1.2613 0.0183 0.4603 28 FE 4f2+ -0.0002 -0.0245 -0.0151 0.0023 -0.0104 -0.0800 -0.0154 0.3487 0.0193 1.3047 29 FE 4f3+ 0.0015 0.0027 -0.0014 0.0042 -0.0326 -0.0146 0.2022 -0.0029 -0.2649 -0.0364 30 H1 1s -0.0263 0.1239 0.0319 0.0849 0.0766 -0.1965 0.0511 -0.2077 0.1672 -0.0918 31 H1 1s -0.0264 0.0848 -0.0206 -0.0427 -0.0581 -0.1800 0.1161 -0.2876 -0.0655 -0.0785 32 H2 1s 0.0261 -0.1227 -0.0369 0.1683 0.1337 0.2023 0.0563 0.2210 0.3235 0.0849 33 H2 1s 0.0266 -0.0835 0.0227 -0.0847 -0.1359 0.1725 0.1632 0.3052 -0.1438 0.0746 34 O1 1s -0.1008 0.1255 0.3195 -0.0886 -0.4646 0.6566 0.0036 -0.0845 -0.1889 -0.1015 35 O1 1s 0.0505 0.1040 0.2820 -0.1249 -0.4461 0.6623 0.1131 -0.2054 -0.2874 -0.2466 36 O1 2px -0.1816 0.0237 0.0719 -0.0250 -0.0955 0.0117 0.0312 -0.1440 0.0133 -0.0680 37 O1 2px -0.0749 -0.2256 -0.1712 0.0482 0.1306 -0.0024 -0.1976 0.5324 -0.0440 0.2523 38 O1 2px 0.0194 -0.1188 0.1171 0.1275 0.2762 -0.1094 -0.0489 0.1192 0.1364 -0.0340 39 O23 1s 0.1087 -0.1265 -0.3156 -0.1898 -0.8709 -0.7012 -0.0239 0.0779 -0.3666 0.0919 40 O23 1s -0.0433 -0.1034 -0.2772 -0.2592 -0.8389 -0.7108 0.1628 0.2191 -0.5586 0.2294 41 O23 2px -0.1749 0.4063 0.0099 0.0266 0.0912 0.1480 -0.0154 -0.0377 -0.0114 -0.0091 42 O23 2px 0.1641 -0.8167 -0.0427 -0.0517 -0.1232 -0.3352 0.1419 0.1513 0.0382 0.0442 43 O23 2px 0.2730 -0.3462 0.2475 -0.1198 -0.2667 -0.0673 0.0375 0.0169 -0.1429 -0.1585 44 O23 2py -0.1071 -0.2080 0.0758 0.0470 0.1686 -0.0599 -0.0216 -0.1496 -0.0189 -0.0661 45 O23 2py -0.1796 0.2139 -0.1710 -0.0906 -0.2389 0.1682 0.2253 0.5684 0.0634 0.2402 46 O23 2py -0.1357 0.0617 0.0007 -0.2166 -0.4690 -0.1146 0.0602 0.1298 -0.2402 0.0528 47 N1 1s -0.0359 -0.0003 0.1961 0.2568 -0.0609 -0.0399 -0.0204 0.0121 -0.0221 0.0043 48 N1 2px 0.1488 -0.0256 -0.3206 -0.3877 0.0910 0.1204 0.0114 -0.0262 -0.0090 0.0106 49 N1 2px 0.1581 0.1329 0.5950 0.8523 0.0036 -0.1258 0.0145 -0.0200 -0.3674 0.0104 50 N1 2py 0.1476 0.1021 -0.5440 -0.6711 0.1586 0.1706 0.0203 -0.0437 -0.0162 -0.0156 51 N1 2py 0.4419 0.3139 0.9432 1.4734 0.0003 0.0195 0.0186 0.1169 -0.6353 0.0502 52 N1 2pz 0.1570 0.0363 -0.4354 -0.5788 0.1497 0.1275 0.0450 -0.0549 -0.0716 -0.0098 53 N1 2pz 0.3017 0.2602 0.7874 1.3079 -0.1994 0.0115 0.0131 0.0432 -0.7948 0.0758 54 N2 1s 0.0355 -0.0002 -0.2021 0.1231 -0.0319 0.0371 -0.0071 -0.0152 -0.0107 -0.0052 55 N2 2px 0.2002 0.0744 -0.6502 0.3708 -0.0993 0.1990 -0.0034 -0.0529 0.0097 -0.0137 56 N2 2px 0.4608 0.3385 1.1585 -0.8212 -0.0004 -0.0461 -0.0239 0.0922 0.3664 0.0260 57 N2 2pz -0.1567 -0.0344 0.4492 -0.2777 0.0795 -0.1203 0.0144 0.0589 -0.0365 0.0141 58 N2 2pz -0.2980 -0.2608 -0.8202 0.6323 -0.0961 -0.0240 0.0132 -0.0530 -0.3980 -0.0624 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0011 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1445 0.0018 -0.4093 -0.0001 -0.0048 -0.2537 0.0052 0.1573 -0.0009 -0.1198 2 FE 1s -0.6538 0.0083 -1.9148 -0.0005 -0.0260 -1.4061 0.0285 0.8500 -0.0050 -0.7215 3 FE 1s 0.6943 -0.0086 2.0028 0.0008 0.0373 2.0416 -0.0391 -0.9304 0.0062 1.1110 4 FE 1s -0.2698 0.0146 -0.4959 0.0097 -0.1007 -6.3479 0.1338 4.3142 -0.0312 -5.8257 5 FE 1s -0.0290 -0.0055 0.2498 -0.0059 0.0214 1.6127 -0.0467 -2.5050 0.0157 2.2372 6 FE 1s -0.0201 0.0002 -0.0276 0.0004 0.0028 0.1635 -0.0019 0.0157 -0.0001 0.0138 7 FE 2px 0.0007 0.0492 0.0000 0.0038 0.0007 0.0000 0.0006 -0.0001 -0.0060 0.0000 8 FE 2px 0.0093 0.6811 -0.0010 0.1275 0.0867 0.0000 0.0615 -0.0008 -0.1429 0.0001 9 FE 2px -0.0106 -0.9793 0.0014 -0.2356 -0.2064 0.0017 -0.0559 0.0020 0.2930 -0.0005 10 FE 2px 0.0205 0.6125 -0.0059 2.1090 1.4985 -0.0314 -0.7187 -0.0044 -0.0593 0.0003 11 FE 2px -0.0019 0.0987 0.0009 -0.1355 0.1378 -0.0018 0.1522 -0.0052 0.0660 0.0022 12 FE 2pz -0.0098 0.0002 0.0163 0.0001 0.0000 -0.0009 0.0001 0.0067 -0.0001 -0.0011 13 FE 2pz -0.1409 0.0019 0.2257 0.0011 0.0025 0.0583 -0.0008 -0.1145 0.0000 -0.0977 14 FE 2pz 0.1642 -0.0027 -0.3601 -0.0020 -0.0054 -0.1664 0.0021 0.1150 0.0003 0.1550 15 FE 2pz -0.0976 0.0003 -0.1186 0.0008 0.0413 2.2039 -0.0329 0.1777 0.0019 1.2591 16 FE 2pz 0.1668 0.0022 -0.0206 0.0018 -0.0251 -1.6775 0.0291 0.9300 -0.0035 -0.5355 17 FE 3d0 0.0001 -0.0005 -0.1574 -0.0013 0.0029 0.1606 -0.0018 0.0709 -0.0004 0.0307 18 FE 3d0 0.0088 0.0018 0.5312 0.0031 -0.0097 -0.5759 0.0062 -0.2361 0.0011 -0.1699 19 FE 3d0 -0.2220 -0.0043 -0.7461 -0.0051 0.0151 1.2424 -0.0171 -0.5824 0.0007 0.2765 20 FE 3d1+ 0.0012 0.0272 -0.0005 0.3304 0.0337 -0.0003 -0.0249 0.0003 0.0692 0.0000 21 FE 3d1+ -0.0074 0.0508 0.0037 -1.5405 -0.3285 0.0059 0.2919 -0.0024 -0.5056 0.0007 22 FE 3d1+ -0.0175 0.5616 -0.0026 0.7447 -0.9447 0.0302 0.8802 0.0081 1.1379 -0.0067 23 FE 3d2+ 0.0021 -0.1020 0.0007 -0.0816 0.0109 0.0014 0.1474 -0.0006 -0.0382 0.0003 24 FE 3d2+ -0.0034 0.2362 -0.0025 0.5616 0.0675 -0.0088 -0.6777 0.0023 0.2586 -0.0008 25 FE 3d2+ 0.0079 -0.6884 0.0007 -0.4065 0.7914 0.0120 1.7016 -0.0034 -0.5169 -0.0041 26 FE 4f0 -0.2075 -0.0049 0.0158 0.0011 0.0000 -0.1680 0.0033 -0.0273 -0.0014 -0.0266 27 FE 4f1+ 0.0018 -0.3379 -0.0002 0.2102 0.1186 -0.0029 -0.1169 0.0014 0.0226 -0.0007 28 FE 4f2+ 0.0385 0.2330 0.0023 -0.2745 -0.1925 0.0064 0.0132 0.0011 0.0158 0.0004 29 FE 4f3+ 1.3578 0.0117 -0.0751 -0.0014 -0.0026 -0.0670 0.0008 -0.1013 0.0020 0.0299 30 H1 1s 0.0089 0.6795 -0.5955 -0.4610 0.5011 0.0668 -0.1353 -0.1825 -0.0443 -0.1355 31 H1 1s -0.0150 0.4176 -0.0110 0.0830 -1.2840 0.5806 0.7336 0.4641 -1.0122 1.5175 32 H2 1s 0.0552 -0.6823 -1.1943 0.4552 -0.4970 0.1608 0.1289 -0.3695 0.0447 -0.2672 33 H2 1s 0.0039 -0.4199 -0.0223 -0.0831 1.3153 1.0723 -0.7625 0.9578 1.0209 3.0172 34 O1 1s 0.0490 -0.2753 0.3529 -0.8474 -0.3908 0.4364 0.1244 0.1182 0.6570 -0.4452 35 O1 1s 0.1196 -0.4152 0.5772 -1.4254 -0.8202 0.8161 0.1385 0.2535 1.5684 -0.9235 36 O1 2px 0.0169 0.2717 -0.1394 -0.2090 -0.3087 0.1510 0.1799 0.2064 -0.2635 0.2321 37 O1 2px -0.0839 -0.8742 0.4782 1.0653 0.9135 -0.7886 -0.7008 -0.6143 0.8579 -0.9052 38 O1 2px 0.0631 -0.2133 -0.0196 0.3010 -0.2991 -0.8039 -0.5209 0.8519 0.4298 -1.0683 39 O23 1s 0.0929 0.2769 0.6999 0.8521 0.4152 0.8529 -0.1336 0.2204 -0.6632 -0.8825 40 O23 1s 0.2508 0.4175 1.1444 1.4340 0.8679 1.5932 -0.1550 0.4691 -1.5816 -1.8282 41 O23 2px -0.0244 0.1702 0.1404 -0.0609 -0.2998 -0.1427 -0.3167 -0.2065 -0.3019 -0.2300 42 O23 2px 0.1113 -0.5084 -0.4828 0.3277 0.6814 0.7639 0.7830 0.6168 0.9178 0.8988 43 O23 2px -0.0614 -0.5773 0.0190 -0.3389 -0.7236 0.8192 0.0434 -0.8321 -0.0627 1.0613 44 O23 2py -0.0460 0.2164 0.2431 -0.2054 -0.1933 -0.2419 0.3955 -0.3617 -0.1293 -0.4005 45 O23 2py 0.2070 -0.7209 -0.8368 1.0383 0.7147 1.3011 -1.2957 1.0774 0.4605 1.5639 46 O23 2py -0.1004 0.0835 0.0321 0.5377 0.1155 1.3747 -0.6976 -1.4624 0.5554 1.8447 47 N1 1s -0.0092 -0.0571 0.0279 -0.0297 -0.0009 0.0083 0.0223 -0.0586 -0.0095 0.1022 48 N1 2px -0.0065 0.1380 -0.0713 0.1225 0.2971 -0.2348 0.2359 -0.1255 -0.7325 0.1437 49 N1 2px -0.1124 -0.0409 -0.1082 -0.3506 0.1122 -0.0562 -0.4245 0.0673 -0.9164 -0.0150 50 N1 2py -0.0127 0.1405 -0.1221 0.0339 -0.2855 -0.4055 -0.4615 -0.2048 0.3262 0.2332 51 N1 2py -0.1998 -0.1386 -0.1899 0.2084 0.2478 -0.0807 0.3009 0.1256 0.0523 -0.0431 52 N1 2pz -0.0167 0.1650 -0.0751 0.0262 -0.1060 0.5539 0.3174 0.2088 0.3531 -0.2575 53 N1 2pz -0.0580 -0.0531 0.3363 -0.0371 0.2057 0.0611 0.0693 0.3646 -0.1528 -0.4647 54 N2 1s -0.0059 0.0565 0.0137 0.0296 0.0007 0.0037 -0.0239 -0.0287 0.0106 0.0509 55 N2 2px 0.0039 0.1891 0.0703 0.0901 -0.0882 0.2308 -0.2863 0.1237 -0.0866 -0.1403 56 N2 2px 0.1201 -0.1422 0.1093 0.0070 0.2745 0.0416 0.0446 -0.0717 -0.4119 0.0194 57 N2 2pz -0.0047 -0.1644 -0.0372 -0.0256 0.1182 0.2665 -0.3232 0.1073 -0.3556 -0.1331 58 N2 2pz -0.0349 0.0549 0.1680 0.0386 -0.2024 0.0345 -0.0661 0.1882 0.1491 -0.2385 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0014 0.0002 -0.2047 -0.0004 -0.0803 0.0148 -0.0002 0.0000 0.0291 -0.0003 2 FE 1s -0.0086 0.0011 -1.3268 -0.0023 -0.5794 -0.1332 0.0008 -0.0002 -0.0763 0.0018 3 FE 1s 0.0136 -0.0029 2.3054 0.0040 0.9696 0.1609 -0.0010 0.0001 0.1209 -0.0035 4 FE 1s -0.0427 -0.0245 -2.8228 0.0042 0.1643 0.7004 -0.0046 0.0048 0.9512 0.0052 5 FE 1s 0.0146 0.0155 -0.3119 -0.0040 0.0734 2.0398 -0.0125 0.0035 1.9071 -0.0166 6 FE 1s -0.0005 0.0000 0.0301 0.0000 -0.0951 -0.9263 0.0065 -0.0007 -0.6093 0.0049 7 FE 2px -0.0047 -0.0046 -0.0001 0.0177 -0.0002 -0.0003 -0.0044 -0.0736 0.0000 -0.0596 8 FE 2px 0.1730 -0.1546 0.0001 -0.1380 0.0003 0.0003 0.0156 0.0205 -0.0001 -0.0087 9 FE 2px -0.3063 0.3662 0.0005 0.3022 -0.0003 -0.0010 -0.0336 -0.1130 0.0002 -0.0618 10 FE 2px 0.3834 -1.2899 -0.0065 -0.4355 -0.0030 0.0058 0.4924 0.4277 -0.0056 -0.4110 11 FE 2px 0.5682 -1.0657 -0.0031 0.7425 -0.0082 -0.0051 -0.8007 0.2894 0.0035 0.3454 12 FE 2pz 0.0000 -0.0001 -0.0060 0.0000 0.0039 0.1323 -0.0010 0.0001 0.1312 -0.0012 13 FE 2pz -0.0001 -0.0008 0.2158 0.0002 0.0425 -0.0979 0.0004 -0.0001 0.0118 -0.0003 14 FE 2pz -0.0006 0.0025 -0.6520 -0.0010 -0.1785 0.3426 -0.0020 0.0001 0.1197 -0.0003 15 FE 2pz 0.0143 -0.0055 3.1226 0.0030 0.2712 -2.0051 0.0144 -0.0008 -1.1735 0.0038 16 FE 2pz -0.0019 -0.0073 0.6107 0.0031 0.9344 2.5566 -0.0192 -0.0020 1.0413 -0.0140 17 FE 3d0 0.0004 0.0000 -0.0417 -0.0003 -0.1163 0.0169 0.0000 0.0001 0.0160 0.0000 18 FE 3d0 -0.0012 -0.0015 0.2319 0.0020 0.6550 -0.1095 0.0004 0.0001 -0.0577 0.0005 19 FE 3d0 -0.0033 0.0224 -2.1475 -0.0192 -4.7315 1.1389 -0.0079 -0.0052 -0.0789 -0.0062 20 FE 3d1+ -0.0967 0.0716 0.0002 -0.0329 0.0003 -0.0002 -0.0379 0.0158 0.0001 -0.0052 21 FE 3d1+ 0.4572 -0.2732 0.0001 0.0820 -0.0007 0.0010 0.2029 -0.1218 -0.0002 0.0606 22 FE 3d1+ 0.0395 2.4110 0.0053 -0.4909 0.0109 0.0014 0.0282 0.6407 -0.0037 -0.1116 23 FE 3d2+ -0.0241 0.1459 0.0006 -0.1108 0.0013 -0.0002 0.0098 -0.0389 0.0000 -0.0016 24 FE 3d2+ -0.0147 -0.6656 -0.0023 0.6132 -0.0059 0.0006 -0.0681 0.2058 -0.0005 -0.0439 25 FE 3d2+ 0.6682 2.1682 0.0023 -3.5672 0.0233 0.0040 0.4054 0.0509 0.0037 1.2715 26 FE 4f0 -0.0010 0.0000 -0.1374 -0.0005 0.0075 0.0268 -0.0004 -0.0014 0.0096 0.0004 27 FE 4f1+ -0.0205 -0.0183 0.0004 -0.0246 -0.0003 0.0007 0.0276 0.0180 0.0003 0.0004 28 FE 4f2+ -0.0016 0.0780 0.0005 0.0220 -0.0003 0.0006 0.0189 0.0169 -0.0001 -0.0128 29 FE 4f3+ 0.0001 0.0018 -0.1550 -0.0009 -0.0511 0.0102 -0.0001 0.0003 -0.0053 0.0002 30 H1 1s -0.0035 0.1072 0.2788 -0.3635 0.3277 0.0104 0.3452 -0.2035 0.1408 -0.3693 31 H1 1s 0.5597 -0.5728 0.3118 0.2514 0.0040 -0.6632 -1.4551 0.8368 -0.7684 2.1067 32 H2 1s 0.0051 -0.1120 0.5590 0.3674 0.6494 0.0149 -0.3445 0.2055 0.2871 0.3671 33 H2 1s -0.5367 0.5766 0.6191 -0.2514 0.0177 -1.3038 1.4663 -0.8439 -1.5681 -2.0971 34 O1 1s -0.1077 0.5812 0.8234 0.6637 -0.1513 0.1034 0.0194 -0.0125 -0.0090 -0.2475 35 O1 1s -0.3584 1.4376 1.9045 1.5268 -0.0711 0.2365 0.2502 -0.1342 0.0817 -1.0058 36 O1 2px 0.1294 -0.0106 0.2513 -0.0945 0.1172 -0.0500 0.0374 -0.0074 -0.0097 0.0163 37 O1 2px -0.4921 -0.1248 -1.4243 0.3488 -0.6942 0.3373 -0.0591 0.0097 0.1270 -0.2302 38 O1 2px -0.5265 0.4547 -0.2864 0.1945 -0.3781 0.9946 1.7728 -0.8402 0.7686 -2.5197 39 O23 1s 0.1085 -0.5880 1.6394 -0.6628 -0.3012 0.2084 -0.0213 0.0117 -0.0139 0.2440 40 O23 1s 0.3612 -1.4563 3.7937 -1.5220 -0.1399 0.4738 -0.2545 0.1334 0.1788 0.9963 41 O23 2px -0.3060 -0.0877 -0.2501 -0.2097 -0.1159 0.0501 -0.0331 -0.0163 0.0101 0.0325 42 O23 2px 0.8316 0.4354 1.4204 0.5249 0.6904 -0.3361 0.2051 0.1195 -0.1299 -0.1867 43 O23 2px -1.5262 2.6786 0.2952 -2.7846 0.4025 -0.9794 1.1269 -0.8804 -0.7858 -0.8715 44 O23 2py 0.3199 0.0418 -0.4341 0.0101 -0.2019 0.0875 0.0609 0.0009 0.0165 0.0006 45 O23 2py -1.0196 -0.4139 2.4623 0.1110 1.1954 -0.5859 -0.1781 -0.0578 -0.2207 -0.1597 46 O23 2py 0.2960 -1.0090 0.4925 1.8359 0.6469 -1.6978 1.4190 -0.4656 -1.3680 -2.3909 47 N1 1s -0.0051 0.0100 -0.0396 0.0748 0.0666 1.0938 0.5710 -0.8098 -1.0330 0.6944 48 N1 2px -0.5157 0.5562 0.2591 0.8203 -0.1940 0.0749 0.4474 0.5796 -0.0123 0.1730 49 N1 2px -0.6913 -0.6451 -0.1557 1.3169 -0.7119 -0.0928 -0.6367 -1.0080 -0.1447 -0.4114 50 N1 2py 0.6041 -0.0135 0.4450 -0.1820 -0.3351 0.1118 -0.4933 -0.6616 -0.0119 -0.0179 51 N1 2py 0.8513 0.8303 -0.2712 -1.2815 -1.2115 -0.1341 0.9882 0.9101 -0.2657 0.2605 52 N1 2pz -0.3928 -0.3544 -0.5262 -0.1355 0.6297 0.2400 0.4458 0.2248 -0.4790 0.1161 53 N1 2pz -0.4504 -0.6473 -0.0786 -0.1737 1.6061 -1.3316 -0.4744 -0.5164 0.4787 -0.1974 54 N2 1s 0.0061 -0.0092 -0.0204 -0.0743 0.0331 0.5418 -0.5897 0.7964 -0.5260 -0.6855 55 N2 2px 0.2627 0.2624 -0.2576 0.2569 0.1927 -0.0709 -0.2019 -0.2822 0.0125 0.0689 56 N2 2px 0.3944 0.3900 0.1554 -0.4433 0.7085 0.0884 0.5352 0.2856 0.1449 0.0226 57 N2 2pz 0.3906 0.3497 -0.2638 0.1412 0.3150 0.1124 -0.4520 -0.2310 -0.2370 -0.1165 58 N2 2pz 0.4487 0.6345 -0.0394 0.1855 0.8055 -0.6575 0.4927 0.5288 0.2342 0.2096 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0387 0.0003 -0.0794 0.0001 -0.0095 -0.0007 2.4251 -0.1331 2 FE 1s 0.1290 -0.0004 0.0258 -0.0002 -0.0615 -0.0004 2.4856 -0.1551 3 FE 1s -0.3268 0.0011 -0.1435 0.0004 0.1010 -0.0002 -1.5537 0.1283 4 FE 1s 2.3101 -0.0098 1.9176 -0.0002 -0.1883 0.0023 1.3376 -0.3124 5 FE 1s -0.9496 0.0010 0.7558 -0.0009 -0.4862 -0.0015 -0.5559 -1.8833 6 FE 1s 0.2081 0.0004 -0.2686 -0.0001 0.1718 0.0024 0.1427 1.9257 7 FE 2px 0.0000 0.1085 0.0003 1.7280 -0.0029 0.3307 0.0000 -0.0001 8 FE 2px 0.0000 0.0218 0.0001 1.1770 -0.0020 0.2394 0.0000 -0.0001 9 FE 2px 0.0002 0.1000 0.0002 -0.6808 0.0011 -0.1589 0.0000 0.0001 10 FE 2px -0.0010 -0.5835 -0.0032 -0.0030 0.0005 1.4558 0.0003 -0.0019 11 FE 2px 0.0026 -0.2788 0.0033 0.7916 -0.0024 -3.7363 -0.0006 0.0056 12 FE 2pz -0.0129 0.0001 0.0433 0.0031 1.7576 -0.0004 -0.0128 0.0035 13 FE 2pz -0.0307 0.0001 0.0109 0.0021 1.2233 -0.0003 -0.0292 0.0010 14 FE 2pz 0.0856 -0.0002 0.0262 -0.0014 -0.7544 0.0003 0.0685 0.0014 15 FE 2pz -0.7874 0.0017 -0.5063 0.0015 0.6147 -0.0020 -0.3125 -0.1638 16 FE 2pz -2.1802 0.0062 -1.1850 -0.0001 -0.3416 -0.0032 -0.1738 0.2346 17 FE 3d0 0.0042 0.0000 0.0089 0.0000 0.0018 0.0000 -0.0009 0.0004 18 FE 3d0 0.0259 0.0002 -0.1208 0.0001 0.0342 -0.0002 -0.0227 0.0169 19 FE 3d0 -1.6042 -0.0030 2.2573 -0.0018 -0.3378 0.0014 0.2435 -0.3637 20 FE 3d1+ 0.0000 -0.0032 -0.0001 -0.0043 0.0000 -0.0076 0.0000 0.0000 21 FE 3d1+ -0.0003 0.0405 0.0005 0.0496 0.0000 0.0224 0.0001 0.0000 22 FE 3d1+ 0.0004 0.1479 0.0003 -0.1183 0.0003 0.4272 0.0000 -0.0008 23 FE 3d2+ 0.0000 -0.0023 0.0000 0.0006 0.0000 -0.0006 0.0000 0.0000 24 FE 3d2+ 0.0003 0.0303 -0.0002 -0.0262 0.0000 0.0133 0.0000 0.0001 25 FE 3d2+ -0.0045 -1.0683 -0.0006 0.4374 -0.0004 -0.9882 -0.0001 0.0014 26 FE 4f0 0.0009 0.0007 0.0001 -0.0001 -0.0035 0.0002 0.0085 0.0030 27 FE 4f1+ -0.0005 0.0045 0.0004 -0.0045 0.0000 0.0027 0.0000 0.0000 28 FE 4f2+ 0.0010 0.0034 -0.0002 0.0019 0.0001 -0.0070 0.0000 0.0000 29 FE 4f3+ -0.0123 -0.0007 -0.0011 0.0004 -0.0047 -0.0006 0.0064 0.0025 30 H1 1s 0.1447 -0.1397 0.1962 0.0177 -0.0164 0.0337 -0.0039 -0.0020 31 H1 1s -0.6946 0.6589 -1.3717 0.2902 0.1640 -0.8500 -0.1378 0.0911 32 H2 1s 0.2864 0.1378 0.3939 -0.0177 -0.0327 -0.0330 -0.0077 -0.0037 33 H2 1s -1.3743 -0.6464 -2.7545 -0.2886 0.3297 0.8444 -0.2754 0.1777 34 O1 1s -0.1724 0.1963 0.1500 -0.0710 0.0022 0.1308 -0.0487 0.0317 35 O1 1s -0.3139 0.5168 0.5413 -0.2978 0.0383 0.4833 -0.1383 0.0677 36 O1 2px -0.0200 0.0079 -0.0156 0.0336 -0.0036 -0.0041 -0.0156 -0.0044 37 O1 2px 0.1711 -0.1199 0.2399 -0.1258 -0.0674 0.1034 0.1545 0.0123 38 O1 2px 0.3409 -0.3278 1.5200 -0.7197 -0.2300 2.7492 0.1748 -0.3142 39 O23 1s -0.3476 -0.1968 0.2983 0.0711 0.0041 -0.1310 -0.0975 0.0640 40 O23 1s -0.6379 -0.5197 1.0797 0.2982 0.0754 -0.4832 -0.2769 0.1380 41 O23 2px 0.0199 -0.0142 0.0155 0.0091 0.0035 0.0399 0.0156 0.0044 42 O23 2px -0.1699 0.0372 -0.2400 -0.0168 0.0676 -0.2444 -0.1545 -0.0121 43 O23 2px -0.3376 -0.9131 -1.5320 -0.6346 0.2336 2.8624 -0.1741 0.3053 44 O23 2py 0.0346 0.0172 0.0273 0.0334 0.0060 -0.0275 0.0269 0.0077 45 O23 2py -0.2954 -0.1573 -0.4181 -0.1342 0.1174 0.2584 -0.2676 -0.0220 46 O23 2py -0.5761 0.1634 -2.6445 -0.4625 0.4021 1.5168 -0.3019 0.5344 47 N1 1s 0.6595 -0.0869 0.0585 0.0139 -0.0371 -0.1554 0.0230 0.1589 48 N1 2px 0.2479 -0.9097 -0.1184 0.1162 0.0130 -0.1606 0.0058 0.0452 49 N1 2px -0.5812 2.2589 0.4899 -0.5242 -0.0009 1.1463 0.0624 -0.2861 50 N1 2py 0.4320 0.1194 -0.2022 -0.0332 0.0227 0.0491 0.0099 0.0772 51 N1 2py -1.0127 -0.4985 0.8417 0.1590 -0.0029 -0.0172 0.1081 -0.4918 52 N1 2pz -0.7185 0.4229 0.3364 0.0208 0.0082 -0.1220 0.0087 0.0420 53 N1 2pz 2.6432 -0.8884 -1.2727 -0.0970 0.1665 0.6970 0.0487 -0.1910 54 N2 1s 0.3326 0.0853 0.0288 -0.0141 -0.0186 0.1566 0.0115 0.0792 55 N2 2px -0.2495 -0.3521 0.1158 0.0293 -0.0132 -0.0385 -0.0058 -0.0446 56 N2 2px 0.5831 0.7002 -0.4843 -0.1242 0.0023 0.5599 -0.0622 0.2832 57 N2 2pz -0.3600 -0.4235 0.1661 -0.0210 0.0042 0.1215 0.0043 0.0209 58 N2 2pz 1.3235 0.8879 -0.6309 0.0983 0.0828 -0.6959 0.0243 -0.0943 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9912 1.9891 1.9852 1.9785 1.9775 1.9740 1.0126 0.9741 0.0201 0.0177 1 FE 2py 0.0594 -0.1123 -0.0927 0.0131 -0.0030 0.0225 0.0009 0.0024 -0.0271 0.0045 2 FE 2py 0.3894 -0.7428 -0.6206 0.0895 -0.0204 0.1548 0.0070 0.0172 -0.2211 0.0383 3 FE 2py 0.2140 -0.3664 -0.3533 0.0284 -0.0070 0.0659 -0.0106 -0.0066 0.0791 0.0039 4 FE 2py 0.0681 -0.0506 0.1118 -0.0208 0.0050 -0.0566 0.0162 -0.0071 0.3273 -0.1294 5 FE 2py 0.0356 -0.1538 0.2577 0.0592 -0.0108 0.0044 0.0524 0.0468 -0.0825 0.0049 6 FE 3d2- -0.0139 -0.0349 0.0387 -0.0622 0.0108 0.0623 -1.2154 0.3698 -0.1799 -0.0139 7 FE 3d2- -0.0071 -0.0399 0.0502 -0.0473 0.0085 0.0349 -0.3178 0.1029 0.1801 -0.0188 8 FE 3d2- 0.0167 -0.1124 0.1900 0.0409 -0.0083 0.0545 0.0909 0.0680 -0.0425 0.0669 9 FE 3d1- -0.0338 -0.0484 0.0619 0.0657 -0.0134 0.1134 -0.3918 -1.2115 0.1513 0.0777 10 FE 3d1- -0.0224 -0.0614 0.0822 0.0532 -0.0105 0.0586 -0.0950 -0.3140 -0.1088 -0.1413 11 FE 3d1- 0.0230 -0.0990 0.1688 0.0514 -0.0098 0.0331 0.0597 0.0694 -0.1561 0.0542 12 FE 4f3- -0.0002 0.0002 0.0008 -0.0006 -0.0035 0.0000 0.0001 0.0001 -0.0006 0.0001 13 FE 4f2- 0.0019 -0.0001 0.0009 0.0033 -0.0007 -0.0030 -0.0011 -0.0003 -0.0105 -0.0016 14 FE 4f1- 0.0004 0.0019 0.0017 -0.0011 0.0002 -0.0035 -0.0004 0.0000 0.0028 0.0009 15 H2 1s -0.1157 -0.1154 0.0099 -0.0174 0.0069 -0.3420 -0.0343 -0.0470 0.0229 -0.5853 16 H2 1s -0.0273 0.0715 -0.1546 -0.0257 0.0062 -0.1518 -0.0694 -0.0678 0.0859 -0.6953 17 O1 2py 0.0353 -0.0244 0.0233 -0.5245 -0.2652 0.0468 0.0472 -0.0621 -0.6662 -0.1295 18 O1 2py 0.0255 -0.0129 0.0038 -0.4395 -0.2247 0.0424 0.0406 -0.0607 0.4019 0.0991 19 O1 2py -0.0177 0.0905 -0.1563 -0.1195 -0.0650 -0.0011 -0.0381 -0.0438 0.1937 0.0426 20 O23 1s 0.5560 0.2889 0.0533 0.0453 -0.0069 -0.0704 -0.0811 -0.0693 -0.2069 -0.3862 21 O23 1s -0.6771 -0.2602 -0.1899 -0.1274 0.0212 0.1485 0.1267 0.0933 0.1167 0.2505 22 O23 2px -0.0422 0.0685 -0.0348 0.2980 -0.6886 0.2976 0.0046 0.1046 0.7443 -0.4562 23 O23 2px -0.0522 0.0597 -0.0498 0.2430 -0.5799 0.2424 0.0141 0.1056 -0.3915 0.0453 24 O23 2px 0.0044 -0.0057 0.0279 0.0497 -0.1608 0.0462 0.0301 0.0363 -0.1811 -0.0178 25 O23 2py -0.0043 0.0674 -0.0177 -0.1375 0.3820 0.6329 0.1021 0.0574 -0.0330 -1.0468 26 O23 2py -0.0407 0.0755 -0.0822 -0.1243 0.3240 0.5246 0.1054 0.0619 0.1164 0.2738 27 O23 2py -0.0285 0.1706 -0.2651 -0.0578 0.0967 0.0841 -0.0241 -0.0246 0.0659 0.0538 28 N1 1s 0.0232 -0.0992 0.1626 0.0290 -0.0055 0.0200 0.0213 0.0238 -0.0462 -0.0057 29 N1 2px -0.0599 0.2473 -0.4172 -0.0738 0.0090 -0.0489 -0.0718 -0.0634 0.1042 0.0058 30 N1 2px -0.0584 0.2569 -0.4314 -0.0653 0.0152 -0.0595 -0.1035 -0.1021 0.0634 -0.0606 31 N1 2py -0.1012 0.4226 -0.7120 -0.1200 0.0254 -0.0854 -0.1154 -0.1185 0.1677 0.0026 32 N1 2py -0.1372 0.5168 -0.8783 -0.1422 0.0251 -0.0922 -0.1993 -0.1892 0.1274 -0.0722 33 N1 2pz -0.0860 0.3524 -0.5936 -0.0896 0.0169 -0.0706 -0.0938 -0.1004 0.1035 -0.0025 34 N1 2pz -0.0939 0.3839 -0.6494 -0.1314 0.0247 -0.0728 -0.1526 -0.1437 0.1978 -0.0599 35 N2 2py 0.0013 -0.0028 0.0051 0.0024 -0.0032 -0.0005 0.0045 -0.0044 -0.0062 -0.0037 36 N2 2py -0.0182 0.0362 -0.0660 -0.0138 0.0039 0.0055 -0.0101 -0.0062 0.0086 0.0165 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0129 0.0098 0.0077 0.0056 0.0036 0.0026 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0003 0.0709 -0.0399 0.0539 0.0217 -0.1276 0.0054 0.0033 -0.0013 0.0491 2 FE 2py -0.0025 0.6232 -0.3595 0.5126 0.2190 -1.4071 0.0476 0.0318 -0.0148 0.6809 3 FE 2py 0.0014 -0.3911 0.2913 -0.4548 -0.2237 1.7391 -0.0561 -0.0612 0.0179 -0.9787 4 FE 2py 0.0033 -0.8498 0.4784 -0.5030 0.5410 -0.5780 -0.5038 0.4114 -0.0153 0.6035 5 FE 2py -0.0001 -0.1220 -0.2123 0.0217 -0.3685 -0.0699 0.0593 0.0255 -0.0034 0.1023 6 FE 3d2- -0.0001 -0.3855 -0.0143 0.6696 0.0988 0.1783 0.0251 -0.0126 0.0022 0.1024 7 FE 3d2- 0.0002 0.6007 0.1705 -1.4714 -0.0582 -0.5590 0.0191 -0.0014 -0.0053 -0.2380 8 FE 3d2- -0.0013 0.2315 -0.2744 0.0865 0.0038 0.3403 0.1246 -0.0776 0.0117 0.6924 9 FE 3d1- 0.0008 -0.1310 -0.7370 -0.0902 -0.0115 0.1073 -0.0689 0.0281 0.0003 0.0267 10 FE 3d1- -0.0008 0.2365 1.5055 -0.0001 0.3162 -0.4328 0.3291 -0.1573 0.0015 0.0543 11 FE 3d1- -0.0006 0.0480 -0.0444 0.1103 -0.0925 0.3331 0.2285 -0.1406 0.0173 0.5593 12 FE 4f3- -0.0204 0.0023 -0.0019 0.0033 0.0007 -0.0164 0.0041 0.0565 1.4113 -0.0118 13 FE 4f2- -0.0002 -0.0142 0.0001 -0.0235 0.0155 -0.0843 0.3612 -1.3020 0.0481 -0.2316 14 FE 4f1- 0.0000 0.0012 -0.0321 -0.0103 0.0259 -0.0716 1.2607 0.4717 -0.0263 -0.3369 15 H2 1s -0.0007 0.1251 0.0481 0.2148 -0.0579 -0.3374 -0.3767 0.1484 -0.0186 -1.1804 16 H2 1s -0.0007 0.1163 0.0404 0.1424 0.0321 -0.2908 -0.5151 0.1280 -0.0114 -0.7277 17 O1 2py 0.5369 -0.1889 -0.0508 -0.2589 -0.0170 -0.0905 -0.0256 0.0145 0.0050 0.0222 18 O1 2py -0.5072 0.2111 0.1259 0.4655 0.0284 0.2131 0.0916 -0.0457 0.0019 -0.0451 19 O1 2py -0.3248 0.1545 0.1645 0.1792 0.1200 0.0002 0.0227 -0.0945 -0.0609 -0.3143 20 O23 1s -0.0029 1.0231 0.1852 0.2040 -0.5425 1.1615 -0.1160 0.1706 0.0069 0.4731 21 O23 1s 0.0009 0.1170 -0.0770 0.1706 -0.4787 1.1760 -0.3362 0.4125 -0.0027 0.7121 22 O23 2px 0.9352 -0.0035 -0.1081 0.2043 0.0770 0.0614 0.1473 -0.0678 0.0149 0.2168 23 O23 2px -0.8817 -0.0960 -0.1783 -0.2107 -0.1745 -0.1634 -0.5488 0.2464 -0.0188 -0.7219 24 O23 2px -0.5633 0.0297 -0.1237 -0.0565 0.0023 0.1047 -0.1229 0.0438 -0.1073 0.0854 25 O23 2py -0.5387 -0.3905 -0.2886 -0.1655 0.0984 -0.0739 0.2038 -0.0889 0.0004 0.4206 26 O23 2py 0.5079 0.2625 -0.0573 0.5675 -0.2442 0.1431 -0.7677 0.3332 -0.0208 -1.3417 27 O23 2py 0.3243 0.3675 0.1135 0.2628 0.2441 0.1764 -0.1650 -0.0928 0.0694 -0.4819 28 N1 1s -0.0003 0.0748 -0.0629 -0.0022 0.3468 0.0648 -0.0239 0.0079 -0.0013 -0.0994 29 N1 2px -0.0178 -0.0923 0.1518 -0.0967 -0.5541 -0.1650 0.0434 -0.0184 0.0031 0.1409 30 N1 2px 0.0115 -0.0779 0.4402 -0.3105 0.9708 -0.0238 -0.1189 0.0407 0.0609 -0.1435 31 N1 2py 0.0119 -0.2199 0.3236 -0.0844 -0.9661 -0.3081 0.0744 -0.0122 0.0001 0.2994 32 N1 2py -0.0061 0.1694 0.6659 -0.4911 1.7310 0.0959 -0.1126 0.0424 -0.0359 -0.2075 33 N1 2pz 0.0010 -0.1794 0.2766 -0.0561 -0.7692 -0.2136 0.0964 -0.0208 0.0021 0.2859 34 N1 2pz 0.0007 0.0707 0.5183 -0.4471 1.4050 -0.0413 -0.0921 0.1138 -0.0062 -0.0973 35 N2 2py -0.0106 -0.0299 0.0304 0.0414 -0.0034 -0.0113 -0.0001 0.0099 0.0007 0.0274 36 N2 2py 0.0059 0.1533 -0.0487 0.0236 0.0263 0.0672 0.0474 -0.0079 0.0362 0.0193 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0037 0.0008 -0.0003 -0.0006 -0.0059 0.0001 0.0045 0.0049 -0.0178 -0.0050 2 FE 2py -0.1257 0.0889 -0.0561 -0.0114 -0.1444 0.0015 -0.1783 0.1433 0.1398 0.0156 3 FE 2py 0.2327 -0.2093 0.0451 0.0235 0.2960 -0.0038 0.3200 -0.3452 -0.3064 -0.0342 4 FE 2py -2.1138 1.4870 0.7398 0.0013 -0.0678 0.0108 -0.4448 1.2574 0.4542 0.4881 5 FE 2py 0.1348 0.1390 -0.1272 0.0131 0.0558 0.0038 -0.6210 1.0514 -0.7337 -0.7956 6 FE 3d2- -0.0833 -0.0115 0.1456 0.0038 0.0375 0.0002 -0.0302 0.1417 -0.1069 -0.0098 7 FE 3d2- 0.5686 -0.0619 -0.6766 -0.0247 -0.2580 -0.0008 0.0180 -0.6612 0.5995 0.0675 8 FE 3d2- -0.3962 -0.7951 1.7380 0.0474 0.5347 0.0012 0.5479 2.2162 -3.5350 -0.4180 9 FE 3d1- -0.3322 0.0276 0.0215 0.0057 0.0674 -0.0004 0.0966 -0.0633 0.0307 -0.0363 10 FE 3d1- 1.5548 -0.3030 -0.2756 -0.0436 -0.5006 0.0027 -0.4585 0.2410 -0.0757 0.1973 11 FE 3d1- -0.7534 -0.9571 -0.9423 0.0963 1.1257 -0.0195 0.0634 -2.3902 0.4597 0.0374 12 FE 4f3- 0.0004 0.0013 0.0001 0.0087 -0.0018 -0.0611 0.0001 0.0018 0.0004 -0.0004 13 FE 4f2- -0.2741 0.1879 0.0144 -0.0010 -0.0160 0.0018 -0.0045 0.0765 0.0235 -0.0188 14 FE 4f1- -0.2088 0.1144 0.1128 0.0021 0.0232 -0.0003 0.0198 0.0182 0.0263 0.0270 15 H2 1s -0.7834 -0.8726 -0.2296 0.0064 0.0705 -0.0013 -0.0301 0.2058 -0.6347 -0.5829 16 H2 1s 0.1148 2.2413 1.2570 0.1545 1.7816 -0.0100 1.0224 -0.9740 0.4425 2.4640 17 O1 2py -0.0289 -0.0967 0.2742 0.1613 -0.1258 -0.1751 0.2449 0.0642 0.1086 -0.0340 18 O1 2py 0.1364 0.1413 -0.7719 -0.3898 0.3543 0.4743 -0.6992 -0.3610 -0.2349 0.1542 19 O1 2py 0.3184 -0.3976 -0.2636 0.7836 -0.2635 -1.2623 0.9401 -1.6027 1.9034 0.1537 20 O23 1s -1.4726 0.6796 0.2408 -0.0987 -1.1508 0.0143 -0.2318 0.9850 1.1584 -0.0297 21 O23 1s -2.4732 1.4295 0.3038 -0.2349 -2.7454 0.0343 -0.7321 2.4330 2.6631 -0.4150 22 O23 2px 0.2108 -0.1828 -0.3919 0.2889 -0.1636 -0.3039 -0.3195 -0.0514 -0.0120 0.0616 23 O23 2px -1.0544 0.6672 1.2773 -0.6931 0.5453 0.8274 1.0078 0.4424 -0.0988 -0.1840 24 O23 2px -0.5291 0.1029 0.6798 1.4559 0.4064 -2.1780 -0.3306 1.0205 -1.8112 1.3741 25 O23 2py 0.3068 -0.5112 -0.1313 -0.2140 -0.4351 0.1773 -0.0706 0.0365 0.1956 0.0388 26 O23 2py -1.5524 1.4422 0.6682 0.5537 1.4076 -0.4821 0.3646 0.0534 -0.6385 -0.0109 27 O23 2py -0.2802 -0.6315 0.6592 -0.7713 0.6602 1.2458 1.2735 -1.4676 0.6617 2.6912 28 N1 1s 0.0544 0.0008 -0.0400 -0.0019 -0.0180 -0.0001 0.0102 -0.0156 -0.1267 1.0188 29 N1 2px -0.0320 -0.2823 0.4639 0.8401 0.2559 0.7032 -0.5997 -0.0296 0.1834 -0.4970 30 N1 2px -0.2080 0.2503 -0.3095 0.4686 0.0073 0.8102 -0.8064 -0.8815 1.2672 0.9956 31 N1 2py -0.1627 -0.0234 0.3000 -0.5001 -0.3114 -0.4112 -0.1525 -0.5403 -0.6195 -0.1182 32 N1 2py 0.1138 0.4124 0.0884 -0.3445 -0.8267 -0.4667 -0.2703 -0.3290 0.1540 0.4987 33 N1 2pz -0.0453 -0.1982 -0.5592 0.0547 0.6044 0.0021 0.6394 0.6531 0.2437 0.7851 34 N1 2pz 0.0714 0.3575 -0.1002 -0.0243 -0.2586 0.0109 0.7272 1.1325 0.3269 -0.8578 35 N2 2py -0.0527 0.2280 -0.2465 0.4234 -0.4981 0.4110 0.4478 -0.2553 -0.4691 0.3694 36 N2 2py 0.2386 -0.0165 0.3174 0.2224 -0.4841 0.4749 0.5656 0.5884 -1.0233 -0.6093 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0738 -0.0016 0.0611 0.1083 1.7313 0.3127 2 FE 2py -0.0198 -0.0004 0.0096 0.0219 1.1796 0.2269 3 FE 2py 0.1114 -0.0008 0.0616 0.0997 -0.6827 -0.1517 4 FE 2py -0.4272 -0.0049 0.4106 -0.5780 0.0111 1.4600 5 FE 2py -0.2780 -0.0011 -0.3446 -0.2954 0.7528 -3.7433 6 FE 3d2- -0.0370 0.0001 -0.0011 0.0025 -0.0007 0.0009 7 FE 3d2- 0.1997 0.0001 -0.0439 -0.0303 0.0268 -0.0158 8 FE 3d2- 0.0479 -0.0162 1.2660 1.0693 -0.4298 1.0006 9 FE 3d1- -0.0160 -0.0001 0.0050 -0.0036 -0.0045 -0.0067 10 FE 3d1- 0.1232 0.0011 -0.0579 0.0417 0.0502 0.0185 11 FE 3d1- -0.6478 0.0008 0.1064 0.1497 -0.1127 0.4247 12 FE 4f3- 0.0002 0.0375 -0.0001 -0.0005 0.0000 -0.0003 13 FE 4f2- 0.0169 -0.0004 -0.0126 -0.0042 -0.0019 0.0071 14 FE 4f1- -0.0172 0.0003 0.0000 0.0027 -0.0048 0.0036 15 H2 1s -0.3503 0.0115 -0.6464 0.2407 -0.0303 -0.0594 16 H2 1s 1.4296 -0.0598 3.6752 -1.1302 -0.4920 1.4888 17 O1 2py 0.0080 -0.0086 -0.0172 -0.0120 -0.0048 0.0285 18 O1 2py -0.0754 -0.0162 0.0506 0.0632 0.0285 -0.1994 19 O1 2py 0.2998 0.4013 -0.2504 -0.4981 -0.1727 0.9946 20 O23 1s -0.0140 0.0048 -0.4248 -0.3410 0.1203 -0.2250 21 O23 1s -0.2113 0.0228 -1.7372 -0.8992 0.5075 -0.8391 22 O23 2px -0.0002 -0.0153 0.0010 0.0171 0.0331 -0.0282 23 O23 2px 0.0553 -0.0292 0.1538 -0.1576 -0.1327 0.2642 24 O23 2px 0.4564 0.6521 2.4284 0.1573 -0.4516 1.5344 25 O23 2py 0.0159 0.0092 -0.0314 0.0056 0.0477 0.0074 26 O23 2py -0.0549 0.0096 0.3682 -0.1468 -0.1729 0.0604 27 O23 2py 1.3845 -0.4503 3.6678 -0.7200 -1.1289 4.6466 28 N1 1s 1.4023 0.0168 -1.1673 -0.1498 0.0214 -0.2709 29 N1 2px 0.6608 1.0078 0.0344 0.1185 -0.0325 0.0487 30 N1 2px -0.9108 -1.7695 -0.2849 -0.4942 0.1591 -0.0203 31 N1 2py 0.1830 -0.5826 -0.1597 -0.7725 0.0758 -0.1011 32 N1 2py -0.0446 1.0286 0.1280 1.6905 -0.3263 1.1203 33 N1 2pz -0.3901 0.0053 -0.1932 0.7310 0.0349 -0.2148 34 N1 2pz 0.8997 -0.0085 0.3447 -1.5311 -0.1592 1.2178 35 N2 2py -0.4767 0.5854 -0.0811 -0.4910 0.0670 -0.0951 36 N2 2py 0.7597 -1.0288 0.2602 1.2774 -0.3028 0.5822 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9902 1.9896 1.9857 1.9851 1.9759 1.9723 1.6435 1.0443 0.9993 1 FE 1s -0.5924 -0.0670 -0.0002 -0.1391 0.0094 -0.1053 0.0002 0.0030 -0.0001 -0.0003 2 FE 1s -1.0463 -0.1242 -0.0003 -0.2694 0.0183 -0.2103 0.0003 0.0033 -0.0002 -0.0008 3 FE 1s -0.6843 -0.1022 -0.0004 -0.2118 0.0143 -0.1812 0.0003 0.0303 -0.0007 -0.0002 4 FE 1s -0.0345 -0.0928 0.0001 -0.1573 0.0092 0.5208 -0.0017 -0.1728 0.0047 0.0019 5 FE 1s -0.0398 0.4274 0.0025 0.7536 -0.0475 -0.8943 0.0010 0.0943 -0.0028 -0.0021 6 FE 1s 0.0166 -0.0443 0.0000 -0.1154 0.0074 0.0113 -0.0002 -0.0123 0.0003 -0.0001 7 FE 2px 0.0000 0.0012 -0.1290 -0.0062 -0.0886 -0.0003 -0.0295 0.0000 0.0010 0.0022 8 FE 2px -0.0001 0.0082 -0.8515 -0.0414 -0.5938 -0.0017 -0.2029 0.0000 0.0073 0.0159 9 FE 2px -0.0001 0.0041 -0.4404 -0.0228 -0.3291 -0.0009 -0.0792 -0.0001 -0.0077 -0.0056 10 FE 2px 0.0000 0.0006 -0.0246 -0.0001 0.0014 0.0001 0.2073 -0.0003 -0.0503 -0.0780 11 FE 2px -0.0002 0.0035 -0.2036 0.0239 0.3790 0.0011 -0.0707 0.0007 0.0666 0.0791 12 FE 2pz -0.0029 0.1392 0.0019 -0.0723 0.0042 0.0228 -0.0001 0.0019 0.0000 0.0000 13 FE 2pz -0.0189 0.9206 0.0125 -0.4849 0.0281 0.1563 -0.0004 0.0128 -0.0001 0.0001 14 FE 2pz -0.0025 0.4626 0.0066 -0.3137 0.0186 0.0927 -0.0002 -0.0035 0.0001 0.0000 15 FE 2pz -0.0640 0.2668 0.0000 0.6018 -0.0383 -0.3450 0.0011 0.1459 -0.0036 -0.0002 16 FE 2pz -0.0394 0.0612 -0.0003 0.1919 -0.0126 0.1016 0.0002 0.0097 -0.0001 0.0005 17 FE 3d0 0.0069 0.0144 0.0005 0.0085 -0.0013 -0.0729 0.0015 -1.2428 0.0295 -0.0082 18 FE 3d0 0.0022 0.0027 0.0003 -0.0176 0.0008 -0.0239 0.0006 -0.4357 0.0097 -0.0028 19 FE 3d0 0.0553 -0.2200 -0.0003 -0.4941 0.0315 0.2564 -0.0007 -0.0905 0.0022 0.0000 20 FE 3d1+ 0.0000 0.0005 -0.0289 0.0044 0.0718 0.0006 -0.1160 -0.0259 -1.2082 -0.3681 21 FE 3d1+ 0.0000 0.0008 -0.0449 0.0058 0.0925 0.0005 -0.0802 -0.0084 -0.3484 -0.0884 22 FE 3d1+ -0.0001 0.0030 -0.1897 0.0225 0.3617 0.0008 -0.1526 0.0017 0.1333 0.1560 23 FE 3d2+ 0.0000 0.0000 0.0119 -0.0030 -0.0452 -0.0014 0.1256 -0.0158 -0.3510 1.2084 24 FE 3d2+ -0.0001 -0.0005 0.0259 -0.0043 -0.0616 -0.0009 0.0795 -0.0049 -0.1143 0.3286 25 FE 3d2+ 0.0001 0.0003 -0.0247 0.0021 0.0393 0.0000 0.0465 0.0001 -0.0057 -0.0251 26 FE 4f0 0.0001 0.0007 -0.0006 -0.0011 0.0011 0.0038 -0.0004 -0.0003 0.0002 0.0001 27 FE 4f1+ 0.0001 -0.0002 0.0016 -0.0005 0.0011 0.0001 -0.0005 0.0000 0.0001 0.0003 28 FE 4f2+ -0.0001 0.0005 0.0014 0.0007 -0.0011 -0.0001 -0.0025 0.0001 0.0001 0.0008 29 FE 4f3+ 0.0000 -0.0009 -0.0001 -0.0005 -0.0001 0.0034 0.0000 -0.0007 0.0000 0.0000 30 O1 2pz -0.0201 -0.0284 -0.0797 0.0101 0.0386 0.3231 0.4562 -0.0454 -0.0396 -0.1029 31 O1 2pz -0.0158 -0.0228 -0.0833 0.0104 0.0634 0.2637 0.3673 -0.0401 -0.0377 -0.0960 32 O1 2pz 0.0333 -0.1493 0.0825 -0.3191 -0.1494 0.2041 0.0955 -0.0439 -0.0496 -0.0582 33 O23 2pz -0.0403 -0.0595 0.0797 0.0141 -0.0437 0.6424 -0.4576 -0.0913 0.0427 0.1032 34 O23 2pz -0.0316 -0.0486 0.0832 0.0096 -0.0678 0.5241 -0.3688 -0.0803 0.0403 0.0959 35 O23 2pz 0.0666 -0.2941 -0.0838 -0.6062 0.2081 0.4079 -0.0962 -0.0857 0.0528 0.0583 36 N1 1s -0.0216 0.0638 -0.0538 0.1419 0.0887 -0.0222 -0.0236 0.0068 0.0132 0.0167 37 N1 2px 0.0473 -0.1525 0.1255 -0.3497 -0.2133 0.0574 0.0656 -0.0124 -0.0472 -0.0433 38 N1 2px 0.0472 -0.1572 0.2504 -0.3665 -0.4333 0.0811 0.0687 -0.0255 -0.0962 -0.1216 39 N1 2py 0.0819 -0.2641 0.2308 -0.6064 -0.3881 0.0993 0.0919 -0.0208 -0.0583 -0.0868 40 N1 2py 0.0815 -0.2684 0.2091 -0.6095 -0.3521 0.1415 0.1104 -0.0434 -0.0867 -0.1073 41 N1 2pz 0.0662 -0.2104 0.1891 -0.4865 -0.3191 0.0689 0.0768 -0.0353 -0.0566 -0.0649 42 N1 2pz 0.0749 -0.2470 0.2252 -0.5552 -0.3847 0.1246 0.1088 -0.0203 -0.0963 -0.1186 43 N2 1s -0.0107 0.0305 0.0541 0.0618 -0.1020 -0.0116 0.0238 0.0033 -0.0135 -0.0167 44 N2 2px -0.0470 0.1459 0.2640 0.3044 -0.5083 -0.0599 0.1134 0.0113 -0.0752 -0.0970 45 N2 2px -0.0467 0.1479 0.3078 0.3025 -0.5876 -0.0844 0.1311 0.0232 -0.1253 -0.1542 46 N2 2pz 0.0329 -0.1004 -0.1900 -0.2104 0.3644 0.0363 -0.0774 -0.0169 0.0579 0.0647 47 N2 2pz 0.0372 -0.1178 -0.2263 -0.2382 0.4361 0.0642 -0.1097 -0.0086 0.0972 0.1189 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0231 0.0175 0.0120 0.0077 0.0075 0.0058 0.0051 0.0048 0.0035 0.0034 1 FE 1s 0.2069 -0.0011 -0.1292 0.0007 0.0021 -0.0527 -0.3944 -0.0007 -0.0039 0.1423 2 FE 1s 0.5673 -0.0032 -0.3645 0.0021 0.0074 -0.2167 -1.3911 -0.0030 -0.0144 0.5338 3 FE 1s 0.1493 -0.0001 -0.1258 0.0000 -0.0029 0.2089 0.4837 0.0026 0.0056 -0.2285 4 FE 1s -1.8826 0.0060 1.8158 -0.0088 -0.0171 -0.0735 3.8961 0.0016 0.0572 -2.1321 5 FE 1s 3.4711 -0.0210 -4.2211 0.0111 0.1528 -4.8414 3.7265 -0.0353 -0.1554 6.4937 6 FE 1s 0.0716 -0.0006 -0.1151 0.0008 0.0097 -0.3774 0.5270 -0.0023 -0.0028 0.1256 7 FE 2px -0.0002 -0.0446 0.0003 -0.0365 0.0292 0.0009 -0.0003 -0.1158 0.0559 0.0010 8 FE 2px -0.0020 -0.3692 0.0027 -0.3289 0.2676 0.0085 -0.0024 -1.1245 0.5785 0.0103 9 FE 2px 0.0005 0.1165 -0.0012 0.2455 -0.1857 -0.0073 0.0021 1.0631 -0.6460 -0.0117 10 FE 2px 0.0072 0.9698 -0.0064 1.0494 -0.5017 -0.0063 0.0031 1.3970 -1.2148 -0.0291 11 FE 2px 0.0000 -0.0252 -0.0026 -0.1587 -0.2259 -0.0092 0.0008 0.6186 0.3124 0.0100 12 FE 2pz -0.0045 0.0000 -0.0597 0.0002 0.0026 -0.0885 0.0856 -0.0006 -0.0010 0.0276 13 FE 2pz -0.0399 -0.0004 -0.5067 0.0014 0.0233 -0.8356 0.8244 -0.0060 -0.0101 0.2927 14 FE 2pz -0.0399 0.0006 0.3461 -0.0006 -0.0166 0.6537 -0.7570 0.0056 0.0115 -0.3365 15 FE 2pz 0.4734 0.0002 0.5729 -0.0041 -0.0645 2.4299 -2.9379 0.0165 0.0267 -1.2917 16 FE 2pz -0.6095 0.0043 0.8336 -0.0029 -0.0390 1.3302 -1.2390 0.0092 0.0266 -1.0960 17 FE 3d0 -0.2135 -0.0003 -0.6212 -0.0028 -0.0068 0.6056 0.0120 0.0024 -0.0006 0.0178 18 FE 3d0 0.1918 0.0018 1.1711 0.0069 0.0237 -1.6263 0.0866 -0.0061 0.0018 -0.0470 19 FE 3d0 -0.5702 0.0024 0.5341 -0.0002 0.0020 -0.3046 0.8655 -0.0040 0.0067 -0.2665 20 FE 3d1+ -0.0020 -0.0318 -0.0079 -0.4967 -0.6618 -0.0169 -0.0014 0.0259 -0.1401 -0.0043 21 FE 3d1+ 0.0031 0.0923 0.0157 1.1314 1.3296 0.0359 0.0034 -0.3576 0.2506 0.0077 22 FE 3d1+ -0.0018 -0.3922 0.0005 -0.5753 0.2002 0.0026 0.0018 -0.0900 0.2756 0.0049 23 FE 3d2+ -0.0017 -0.1482 -0.0059 0.5766 -0.4791 -0.0075 0.0001 -0.2840 0.1228 0.0021 24 FE 3d2+ 0.0026 0.0952 0.0093 -1.1740 0.7768 0.0094 -0.0009 0.8000 -0.2236 -0.0030 25 FE 3d2+ 0.0031 0.2151 0.0003 0.0460 0.0966 0.0051 0.0006 0.1545 -0.0668 -0.0030 26 FE 4f0 -0.0064 -0.0001 0.0184 0.0019 0.0003 -0.0572 -0.0336 0.0013 0.0007 -0.0228 27 FE 4f1+ -0.0003 -0.0123 0.0004 -0.0047 0.0129 0.0008 -0.0007 0.0038 0.0283 -0.0013 28 FE 4f2+ -0.0001 -0.0018 0.0014 0.0071 -0.0029 0.0049 -0.0043 0.0170 -0.0135 -0.0031 29 FE 4f3+ -0.0033 0.0010 0.0011 0.0019 -0.0011 -0.0230 -0.0396 0.0061 -0.0040 -0.0077 30 O1 2pz 0.4376 -0.6890 0.0751 0.1595 0.0756 0.2370 0.2401 0.2876 -0.0300 -0.0097 31 O1 2pz -0.1457 0.3984 -0.0742 0.0175 0.0345 -0.3168 -0.5236 -0.6757 0.1895 0.0577 32 O1 2pz -0.5161 0.1445 0.4094 -0.0160 0.1261 0.1357 -0.3828 -0.7907 0.2535 -0.6125 33 O23 2pz 0.8849 0.6805 0.1450 -0.1647 -0.0981 0.4710 0.4809 -0.2873 0.0318 -0.0185 34 O23 2pz -0.2951 -0.3929 -0.1474 -0.0095 -0.0079 -0.6418 -1.0500 0.6760 -0.1961 0.1035 35 O23 2pz -1.0315 -0.1350 0.8128 0.0176 -0.1444 0.2573 -0.7571 0.7920 -0.2096 -1.2396 36 N1 1s 0.0830 -0.0317 -0.1262 -0.0182 0.0262 -0.1001 0.0032 -0.0954 -0.1914 -0.2823 37 N1 2px -0.1829 0.1134 0.2210 0.0807 0.0417 0.1935 0.0250 0.1711 0.3194 0.4198 38 N1 2px -0.2224 0.0204 0.2749 0.4157 0.0820 0.1617 0.0089 -0.2411 -0.5380 -0.9930 39 N1 2py -0.3175 0.0985 0.3806 0.1573 -0.1257 0.3299 0.0431 0.2465 0.5299 0.7261 40 N1 2py -0.3823 0.1798 0.4756 0.4249 0.1730 0.2810 0.0163 -0.3247 -0.8411 -1.7170 41 N1 2pz -0.2235 0.0911 0.4193 0.1132 -0.0148 0.1953 0.0370 0.2312 0.4298 0.6291 42 N1 2pz -0.3086 0.1714 0.2472 0.4930 0.0901 0.1130 -0.1475 -0.2286 -0.7619 -1.4210 43 N2 1s 0.0417 0.0309 -0.0638 0.0189 -0.0203 -0.0516 0.0019 0.0957 0.2011 -0.1335 44 N2 2px 0.1844 0.1392 -0.2227 0.1795 -0.0669 -0.1954 -0.0235 0.2997 0.6476 -0.3951 45 N2 2px 0.2229 0.1619 -0.2702 0.5776 0.2092 -0.1456 -0.0074 -0.4098 -1.0686 0.9517 46 N2 2pz -0.1126 -0.0891 0.2107 -0.1146 0.0001 0.0989 0.0174 -0.2325 -0.4517 0.2974 47 N2 2pz -0.1555 -0.1687 0.1209 -0.4926 -0.0966 0.0465 -0.0745 0.2344 0.8118 -0.6804 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0020 0.0019 0.0019 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s -0.1586 0.0081 -0.4122 0.0011 -0.0832 -0.0025 0.7008 -0.0053 -0.0534 0.0000 2 FE 1s -0.6513 0.0349 -1.7933 0.0043 -0.3829 -0.0112 3.5135 -0.0269 -0.2707 0.0001 3 FE 1s 0.4785 -0.0304 1.6477 -0.0017 0.4297 0.0107 -4.4247 0.0232 0.2063 -0.0031 4 FE 1s 0.7166 -0.0037 -0.4027 -0.0005 -0.4379 -0.0041 7.6016 -0.1377 -1.5607 -0.0164 5 FE 1s 4.4661 -0.1604 6.0070 -0.0827 -0.3779 0.0271 9.8797 0.1226 2.0026 0.0008 6 FE 1s 0.3994 -0.0102 0.3720 -0.0002 -0.0238 0.0017 1.0834 -0.0733 -0.8917 -0.0176 7 FE 2px 0.0004 -0.0079 -0.0001 -0.0236 0.0016 -0.0866 -0.0001 -0.0100 0.0008 -0.0030 8 FE 2px 0.0053 -0.0926 -0.0018 -0.2728 0.0191 -1.1281 -0.0011 -0.1256 0.0110 -0.1241 9 FE 2px -0.0063 0.1383 0.0023 0.4017 -0.0250 1.6460 0.0020 0.3302 -0.0283 0.2336 10 FE 2px 0.0019 -0.3858 -0.0024 -0.9645 0.0405 -3.4820 -0.0081 -2.8388 0.2356 -1.0028 11 FE 2px 0.0002 -0.0394 -0.0005 -0.0364 -0.0017 -0.4635 -0.0005 0.0330 0.0020 -0.3535 12 FE 2pz -0.0580 0.0020 -0.0792 0.0001 0.0034 -0.0003 -0.0336 0.0000 0.0000 0.0000 13 FE 2pz -0.6406 0.0243 -0.9677 0.0005 0.0296 -0.0032 -0.5659 0.0073 0.0893 0.0018 14 FE 2pz 0.9077 -0.0346 1.3648 -0.0046 -0.0663 0.0051 1.0879 -0.0091 -0.1048 -0.0018 15 FE 2pz -2.6895 0.0894 -3.3600 0.0503 0.5192 -0.0182 -7.1211 0.0043 -0.0786 -0.0113 16 FE 2pz -1.2289 0.0392 -1.4491 0.0147 0.1243 -0.0075 -3.0282 0.0550 0.5970 0.0192 17 FE 3d0 -0.0295 0.0033 -0.1401 0.0050 0.0288 -0.0003 -0.1983 -0.0151 -0.1917 -0.0044 18 FE 3d0 0.2165 -0.0144 0.5773 -0.0183 -0.1287 0.0018 1.0653 0.0615 0.7892 0.0175 19 FE 3d0 0.6253 -0.0097 0.2711 0.0098 -0.0650 0.0046 1.3038 -0.2507 -3.1415 -0.0499 20 FE 3d1+ 0.0013 0.0086 0.0010 -0.0389 0.0001 -0.1641 -0.0005 -0.0402 -0.0003 0.1806 21 FE 3d1+ -0.0031 -0.0040 -0.0021 0.1595 -0.0015 0.6636 0.0026 0.2512 -0.0061 -0.6941 22 FE 3d1+ 0.0067 0.2939 0.0050 0.3149 -0.0362 0.2091 -0.0007 2.4306 -0.2592 3.4381 23 FE 3d2+ -0.0009 0.0133 0.0006 0.0225 -0.0004 0.1390 0.0000 -0.0288 -0.0015 0.1783 24 FE 3d2+ 0.0019 -0.0498 -0.0013 -0.0859 0.0017 -0.5034 -0.0002 0.0170 0.0131 -0.6745 25 FE 3d2+ -0.0002 -0.0294 -0.0014 -0.1218 0.0004 -0.1382 -0.0072 -1.0144 0.0219 2.5260 26 FE 4f0 1.2092 -0.0009 -0.7024 0.0203 -0.0819 -0.0007 -0.1692 0.0026 0.0745 0.0018 27 FE 4f1+ 0.0157 1.3976 0.0229 -0.1778 -0.0185 -0.0365 -0.0009 -0.0823 0.0069 -0.0548 28 FE 4f2+ 0.0153 -0.1525 -0.0248 -1.3597 0.0853 0.2956 0.0031 0.1642 -0.0149 -0.0029 29 FE 4f3+ 0.0544 0.0303 -0.0822 0.0851 1.3979 -0.0092 0.1183 0.0098 0.0945 0.0036 30 O1 2pz -0.0268 -0.0339 -0.0772 -0.0511 -0.0015 -0.1198 0.0140 -0.3016 0.2118 0.0238 31 O1 2pz 0.0040 0.1104 0.1132 0.2314 0.0374 0.6276 -0.4000 1.0513 -0.6046 0.0036 32 O1 2pz -0.2267 -0.0006 -0.3182 0.0809 -0.0328 0.9491 -0.7327 -0.4407 -0.4119 -0.8565 33 O23 2pz -0.0509 0.0395 -0.1529 0.0532 -0.0103 0.1196 0.0310 0.3471 0.3500 -0.0127 34 O23 2pz 0.0047 -0.1170 0.2227 -0.2286 0.1054 -0.6279 -0.8103 -1.1759 -0.9522 -0.0366 35 O23 2pz -0.4479 0.0266 -0.6302 -0.0665 -0.0878 -0.9471 -1.4694 0.3465 -0.9830 0.8475 36 N1 1s 0.0203 -0.0015 0.0282 0.0001 -0.0091 0.0235 0.0620 -0.0003 -0.0051 0.0073 37 N1 2px -0.0407 -0.0115 -0.0855 -0.0343 0.0014 -0.1405 0.0007 -0.6098 0.3186 0.4256 38 N1 2px -0.2131 -0.0200 -0.4119 -0.0213 0.0023 0.0559 -0.0104 -0.6721 -0.3915 -0.9920 39 N1 2py -0.0697 -0.0009 -0.1475 -0.0005 -0.0012 -0.0935 0.0030 0.3958 0.4559 -0.4922 40 N1 2py -0.3613 0.0121 -0.7158 -0.0434 -0.0154 -0.1985 -0.0253 -0.3055 -0.8024 0.7008 41 N1 2pz -0.0890 0.0046 -0.1634 -0.0016 0.0111 -0.0920 -0.1330 0.2932 -0.5251 0.3760 42 N1 2pz -0.3914 -0.0181 -0.4631 -0.1077 -0.0296 -0.2765 -0.0453 -0.3120 0.3847 -0.4651 43 N2 1s 0.0110 0.0007 0.0134 0.0007 -0.0050 -0.0232 0.0308 -0.0003 -0.0024 -0.0081 44 N2 2px 0.0403 -0.0130 0.0840 -0.0179 0.0004 -0.1490 -0.0015 -0.0251 -0.2694 -0.2300 45 N2 2px 0.2109 -0.0240 0.4141 -0.0683 0.0085 -0.1396 0.0123 -0.4906 0.5029 0.1347 46 N2 2pz -0.0445 0.0018 -0.0808 0.0037 0.0068 0.0899 -0.0662 -0.3487 -0.2112 -0.3910 47 N2 2pz -0.1964 0.0346 -0.2320 0.1133 -0.0248 0.2733 -0.0229 0.3579 0.1375 0.4723 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0002 0.0003 -0.0873 -0.0019 0.1284 -0.0100 0.0000 -0.0141 0.0001 -0.0088 2 FE 1s -0.0015 0.0017 -0.5677 -0.0122 0.9543 -0.1074 0.0019 0.2563 -0.0012 0.0454 3 FE 1s 0.0021 -0.0026 1.0382 0.0214 -1.4542 0.0267 -0.0035 -0.4959 0.0025 -0.1108 4 FE 1s -0.0072 0.0095 -1.8408 -0.0378 4.3370 1.4359 0.0102 1.5797 -0.0007 -1.0846 5 FE 1s 0.0292 -0.0936 6.7473 0.1442 -36.3841 5.6955 -0.0673 -12.7232 0.0324 3.8488 6 FE 1s -0.0005 -0.0017 -0.1423 0.0006 -1.4201 1.7322 -0.0016 -0.5587 0.0010 0.5296 7 FE 2px -0.0126 -0.0015 -0.0002 0.0171 0.0000 -0.0001 -0.0214 0.0001 0.0513 0.0009 8 FE 2px 0.3556 -0.0771 0.0030 -0.2075 0.0002 0.0005 0.0269 0.0000 0.0055 0.0001 9 FE 2px -0.6732 0.2009 -0.0066 0.4781 -0.0004 -0.0013 -0.1022 0.0001 0.0524 0.0010 10 FE 2px 3.0566 -1.2931 0.0362 -2.8115 0.0014 0.0066 1.0027 -0.0019 -0.3023 -0.0089 11 FE 2px 1.7553 0.2088 0.0120 -0.9999 -0.0010 0.0065 -0.6894 0.0020 -0.7018 -0.0005 12 FE 2pz 0.0000 0.0000 -0.0060 0.0000 -0.0395 0.0597 0.0000 -0.0201 -0.0003 0.0984 13 FE 2pz -0.0002 0.0002 0.1298 0.0017 0.1710 -0.1914 -0.0001 -0.0211 0.0002 0.0213 14 FE 2pz 0.0004 -0.0005 -0.3499 -0.0052 -0.3557 0.5075 0.0004 0.0387 -0.0006 0.0744 15 FE 2pz 0.0008 -0.0008 3.2791 0.0547 1.0356 -5.7522 -0.0060 -0.4107 -0.0036 0.5566 16 FE 2pz -0.0056 0.0172 -0.7242 -0.0232 8.0704 -3.6105 0.0133 2.5249 -0.0060 -1.2940 17 FE 3d0 -0.0003 0.0003 0.0159 0.0008 0.0579 0.0907 0.0000 -0.0159 0.0001 -0.0087 18 FE 3d0 0.0013 -0.0017 -0.2523 -0.0062 -0.3590 -0.3718 0.0003 0.0578 -0.0008 0.1254 19 FE 3d0 -0.0099 0.0224 -1.1338 -0.0171 5.4714 6.8298 0.0111 1.7643 0.0168 -4.0065 20 FE 3d1+ -0.1024 0.0264 0.0006 -0.0520 -0.0005 0.0001 -0.0274 0.0000 -0.0078 0.0000 21 FE 3d1+ 0.4940 -0.0952 -0.0046 0.3673 0.0023 -0.0007 0.1267 -0.0001 0.1276 0.0006 22 FE 3d1+ -2.0046 3.5555 0.0155 -0.6376 -0.0169 -0.0057 -1.0348 -0.0008 -1.8950 -0.0024 23 FE 3d2+ 0.0998 0.0870 0.0014 -0.0781 -0.0006 -0.0003 0.0207 0.0000 0.0029 0.0000 24 FE 3d2+ -0.4428 -0.4705 -0.0068 0.3756 0.0025 0.0014 -0.1055 0.0002 0.0280 0.0000 25 FE 3d2+ 0.9387 2.1902 0.0568 -3.7803 -0.0169 -0.0009 0.5353 -0.0043 -2.5447 -0.0125 26 FE 4f0 0.0004 -0.0008 -0.0245 -0.0006 -0.0044 -0.0411 0.0009 -0.0055 0.0012 0.0078 27 FE 4f1+ 0.0141 -0.0331 0.0009 -0.0259 -0.0004 0.0001 0.0187 -0.0006 -0.0187 -0.0004 28 FE 4f2+ 0.0179 0.0627 -0.0012 0.0576 -0.0003 0.0015 -0.0183 0.0005 -0.0124 0.0007 29 FE 4f3+ -0.0017 0.0010 -0.0664 -0.0021 -0.0024 0.0272 -0.0003 0.0012 -0.0011 -0.0142 30 O1 2pz -0.2030 -0.1681 -0.2019 -0.1558 0.0739 0.0432 0.0226 0.0212 -0.0354 0.0227 31 O1 2pz 0.4755 0.6549 0.7696 0.6927 -0.3116 -0.1569 -0.1379 -0.1425 0.1974 -0.1893 32 O1 2pz -2.2703 -1.8587 -1.8696 1.3366 4.4354 2.0186 -0.0832 1.6082 0.6920 -0.8163 33 O23 2pz 0.2031 0.1684 -0.4085 0.1452 0.1482 0.0851 -0.0217 0.0426 0.0348 0.0467 34 O23 2pz -0.4758 -0.6566 1.5621 -0.6513 -0.6234 -0.3085 0.1337 -0.2862 -0.1926 -0.3869 35 O23 2pz 2.2586 1.9030 -3.6760 -1.4332 8.8488 4.0392 0.1122 3.2140 -0.6959 -1.6302 36 N1 1s -0.0747 0.0387 0.0196 0.0692 -0.3768 0.2316 1.1581 1.5886 0.1121 0.1101 37 N1 2px 0.1728 0.4847 0.3285 1.1313 0.0255 0.1016 -0.0550 0.1022 -0.8433 0.2435 38 N1 2px 0.8677 -0.6473 0.0924 1.6040 1.1694 0.4770 0.3387 0.2099 2.6623 -0.9059 39 N1 2py -0.3302 0.2893 0.6103 -0.6088 0.0447 0.1762 0.0911 0.1810 0.7240 0.4389 40 N1 2py -0.2493 0.9181 0.2307 -1.5786 2.0039 0.8274 0.1239 0.3544 -2.1379 -1.6163 41 N1 2pz 0.1260 -0.5735 -0.7290 0.0293 -0.5124 -0.4357 0.2338 0.1848 -0.3398 -0.8226 42 N1 2pz 0.2828 -1.1576 -1.1774 0.2529 0.1178 -1.4113 -0.0369 0.0276 1.0111 2.9998 43 N2 1s 0.0747 -0.0396 0.0106 -0.0671 -0.1871 0.1164 -1.1505 0.7997 -0.1164 0.0556 44 N2 2px -0.1998 0.4926 -0.3470 0.0248 -0.0272 -0.1017 0.0502 -0.1041 0.2094 -0.2517 45 N2 2px 0.2230 0.4608 -0.1108 -0.5702 -1.1637 -0.4800 0.2736 -0.2076 -0.5315 0.9261 46 N2 2pz -0.1266 0.5716 -0.3642 -0.0432 -0.2573 -0.2189 -0.2338 0.0940 0.3469 -0.4121 47 N2 2pz -0.2798 1.1564 -0.5821 -0.2820 0.0515 -0.7074 0.0387 0.0118 -1.0375 1.5015 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0002 -0.0382 0.0001 -0.0003 2.4307 0.1973 0.0934 2 FE 1s -0.0007 -0.0784 0.0006 -0.0008 2.5200 0.2301 0.1257 3 FE 1s 0.0017 0.1196 -0.0011 0.0014 -1.6133 -0.1933 -0.1193 4 FE 1s 0.0025 -0.3523 0.0028 -0.0006 1.5944 -0.3997 0.9087 5 FE 1s -0.0028 -3.3517 0.0238 -0.0562 -3.0318 13.0826 -16.1471 6 FE 1s 0.0001 -0.3257 0.0039 -0.0137 0.3085 0.3587 -10.0826 7 FE 2px 0.1948 0.0106 1.7289 0.3044 0.0001 0.0004 0.0000 8 FE 2px 0.0579 0.0073 1.1976 0.2181 0.0001 0.0004 0.0000 9 FE 2px 0.1136 -0.0044 -0.7338 -0.1494 -0.0001 -0.0005 0.0000 10 FE 2px -0.9565 0.0043 0.8768 0.4547 0.0002 0.0025 -0.0005 11 FE 2px -0.3964 -0.0256 -0.7294 5.8779 -0.0001 0.0082 -0.0061 12 FE 2pz -0.0005 1.7612 -0.0119 0.0061 0.0185 -0.0465 0.0105 13 FE 2pz -0.0001 1.2145 -0.0083 0.0045 -0.0013 -0.0385 0.0097 14 FE 2pz -0.0005 -0.7448 0.0052 -0.0034 0.0462 0.0423 -0.0155 15 FE 2pz -0.0020 1.3647 -0.0109 0.0119 -0.7396 -0.1928 0.2324 16 FE 2pz 0.0015 0.9525 -0.0081 0.0263 0.6587 -6.6590 8.8973 17 FE 3d0 0.0001 0.0074 -0.0001 0.0001 -0.0186 0.0004 -0.0034 18 FE 3d0 -0.0012 -0.0829 0.0007 -0.0007 0.1096 -0.0049 0.0164 19 FE 3d0 0.0197 -0.1703 0.0012 -0.0014 0.5552 0.1561 0.3480 20 FE 3d1+ -0.0032 0.0000 0.0033 0.0014 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0283 -0.0001 -0.0229 -0.0139 0.0000 -0.0003 -0.0001 22 FE 3d1+ 1.4820 0.0031 -0.2292 -1.2657 -0.0002 -0.0024 0.0016 23 FE 3d2+ 0.0113 0.0001 0.0027 -0.0104 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0904 -0.0003 -0.0105 0.0448 0.0000 -0.0001 -0.0001 25 FE 3d2+ 0.3151 -0.0029 0.0923 1.0823 0.0000 0.0034 -0.0012 26 FE 4f0 0.0004 0.0102 0.0000 0.0000 -0.0051 -0.0029 0.0000 27 FE 4f1+ 0.0056 0.0001 0.0042 -0.0040 0.0000 -0.0002 0.0001 28 FE 4f2+ 0.0061 -0.0001 -0.0072 0.0122 0.0000 0.0000 0.0000 29 FE 4f3+ -0.0004 -0.0029 0.0002 0.0002 0.0037 -0.0035 0.0024 30 O1 2pz -0.0426 0.0052 0.0056 -0.0051 0.0072 0.0087 0.0005 31 O1 2pz 0.3080 0.0236 -0.1091 0.0276 -0.0900 -0.0673 -0.0009 32 O1 2pz -0.8963 0.1559 0.0890 -1.4659 0.3261 -0.0608 0.5628 33 O23 2pz 0.0421 0.0103 -0.0056 0.0047 0.0143 0.0170 0.0009 34 O23 2pz -0.3038 0.0496 0.1077 -0.0247 -0.1799 -0.1323 -0.0017 35 O23 2pz 0.9043 0.2947 -0.0903 1.4660 0.6518 -0.1161 1.1217 36 N1 1s -0.1627 -0.0509 -0.0277 0.3115 0.0639 -0.2755 0.0539 37 N1 2px -0.7447 -0.0014 0.0704 0.1292 0.0064 -0.0365 -0.0213 38 N1 2px 1.5212 0.1099 -0.1645 -0.6958 0.0772 0.2020 0.1280 39 N1 2py -0.0380 -0.0028 -0.0084 0.0539 0.0109 -0.0632 -0.0361 40 N1 2py 0.1774 0.1909 0.1625 -0.3733 0.1341 0.3533 0.2199 41 N1 2pz 0.4694 0.0548 -0.0444 0.0818 0.0077 -0.1491 0.0562 42 N1 2pz -1.2533 -0.0572 0.2658 -0.5452 0.0489 0.9778 -0.5339 43 N2 1s 0.1612 -0.0234 0.0284 -0.3117 0.0320 -0.1388 0.0274 44 N2 2px -0.4023 0.0011 0.0277 0.1119 -0.0063 0.0367 0.0209 45 N2 2px 0.9011 -0.1057 0.0615 -0.6745 -0.0774 -0.2043 -0.1262 46 N2 2pz -0.4643 0.0282 0.0434 -0.0801 0.0039 -0.0750 0.0281 47 N2 2pz 1.2306 -0.0339 -0.2635 0.5386 0.0242 0.4902 -0.2676 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9896 1.9852 1.9725 1.0291 0.9904 0.0174 0.0071 0.0066 0.0047 0.0035 1 FE 2py 0.1289 -0.0891 0.0297 -0.0009 -0.0021 0.0449 -0.0479 -0.0353 -0.1099 -0.0556 2 FE 2py 0.8504 -0.5969 0.2044 -0.0068 -0.0152 0.3721 -0.4368 -0.3297 -1.0736 -0.5758 3 FE 2py 0.4394 -0.3307 0.0797 0.0079 0.0061 -0.1182 0.3421 0.2503 1.0298 0.6440 4 FE 2py 0.0254 0.0029 -0.2085 0.0460 0.0716 -0.9757 1.2115 0.5788 1.2334 1.2061 5 FE 2py 0.2052 0.3811 0.0715 -0.0616 -0.0777 0.0220 -0.1220 0.2683 0.6361 -0.3171 6 FE 3d2- 0.0105 0.0396 0.1106 -0.3876 1.2108 -0.1407 -0.5302 -0.4531 0.3641 0.1249 7 FE 3d2- 0.0257 0.0606 0.0757 -0.1169 0.3064 0.0924 1.0866 0.7383 -0.9696 -0.2287 8 FE 3d2- -0.0251 -0.0397 0.0475 0.0022 -0.0291 0.2113 -0.0697 0.0363 -0.1256 -0.0607 9 FE 3d1- 0.0264 0.0667 0.1084 1.2093 0.4043 0.0079 -0.4823 0.6544 0.0319 0.1380 10 FE 3d1- 0.0447 0.0922 0.0791 0.3250 0.0913 -0.0510 1.0892 -1.3746 -0.3793 -0.2467 11 FE 3d1- 0.1908 0.3628 0.1531 -0.1289 -0.1439 0.3926 -0.5563 -0.1662 -0.0610 -0.2763 12 FE 4f3- -0.0002 0.0009 0.0001 -0.0001 -0.0002 0.0014 -0.0027 -0.0019 -0.0051 -0.0055 13 FE 4f2- 0.0012 0.0008 -0.0026 0.0001 0.0009 -0.0018 -0.0078 -0.0037 -0.0176 -0.0140 14 FE 4f1- -0.0022 0.0013 0.0004 0.0000 -0.0002 0.0135 -0.0079 -0.0165 -0.0031 -0.0350 15 O23 2pz -0.1373 -0.0660 0.7935 -0.0654 -0.1686 -1.1944 -0.3155 0.0804 -0.4773 -0.0513 16 O23 2pz -0.1435 -0.1088 0.6399 -0.0607 -0.1567 0.6853 0.0777 0.1527 1.1675 0.3289 17 O23 2pz 0.1449 0.2945 0.1643 -0.0826 -0.0913 0.2356 0.1901 0.3446 1.3046 0.4037 18 N1 1s 0.0940 0.1694 0.0409 -0.0216 -0.0276 0.0545 -0.0467 -0.0471 -0.1603 0.3433 19 N1 2px -0.2330 -0.4273 -0.0924 0.0559 0.0829 -0.0993 0.1867 0.1179 0.2212 -0.5476 20 N1 2px -0.2113 -0.3913 -0.1110 0.0787 0.1025 -0.1683 0.4021 -0.1978 -0.3699 0.8823 21 N1 2py -0.3954 -0.7287 -0.1725 0.1081 0.1380 -0.2254 0.3152 0.0981 0.4178 -0.9612 22 N1 2py -0.4956 -0.9074 -0.1972 0.1807 0.2331 -0.2080 0.8534 -0.3375 -0.6977 1.5798 23 N1 2pz -0.3305 -0.6067 -0.1336 0.0928 0.1087 -0.1555 0.2439 0.0262 0.3726 -0.7710 24 N1 2pz -0.3934 -0.7273 -0.1893 0.1544 0.1934 -0.2813 0.8172 -0.2001 -0.4725 1.3786 25 N2 2py 0.0039 0.0055 -0.0062 0.0057 -0.0028 -0.0266 -0.0039 -0.0530 0.0173 -0.0067 26 N2 2py -0.0652 -0.1153 -0.0025 0.0223 0.0279 0.0427 0.0782 0.0019 -0.0303 0.0264 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0082 -0.0234 -0.0004 0.0862 0.0098 0.0033 -0.0001 0.0127 0.0020 -0.0169 2 FE 2py -0.0971 -0.2714 -0.0039 1.1245 0.1238 0.1274 0.0001 -0.3576 0.0687 0.2080 3 FE 2py 0.1400 0.3998 0.0034 -1.6426 -0.3266 -0.2394 0.0011 0.6775 -0.1835 -0.4805 4 FE 2py -0.3458 -0.9587 0.0105 3.4917 2.8331 1.0269 -0.0200 -3.0784 1.2104 2.8348 5 FE 2py -0.0327 -0.0374 0.0182 0.4811 -0.0717 0.3376 0.0048 -1.7508 -0.2773 0.9611 6 FE 3d2- -0.0117 -0.0232 0.0010 0.1458 -0.0318 0.1689 0.0009 0.0990 0.0830 -0.0715 7 FE 3d2- 0.0434 0.0876 -0.0026 -0.5235 0.0322 -0.6574 -0.0025 -0.4414 -0.4610 0.3497 8 FE 3d2- 0.0285 0.1177 -0.0112 -0.1303 -1.0574 2.5924 0.0262 0.9682 2.2301 -3.6905 9 FE 3d1- 0.0112 -0.0389 0.0015 0.1686 0.0322 -0.1754 -0.0017 0.0994 -0.0253 0.0477 10 FE 3d1- -0.0132 0.1596 -0.0051 -0.6783 -0.2306 0.6887 0.0084 -0.4819 0.0932 -0.3547 11 FE 3d1- 0.2887 0.3095 0.0331 -0.2317 -2.3910 -3.5383 0.0000 1.9835 -3.5160 0.5297 12 FE 4f3- 0.0043 -0.1002 1.4087 -0.0280 0.0030 0.0021 0.0524 0.0017 0.0039 -0.0010 13 FE 4f2- 0.1771 1.3564 0.1012 0.2951 0.1612 -0.0019 -0.0018 0.0175 0.0627 0.0586 14 FE 4f1- 1.3955 -0.1976 -0.0183 0.0241 0.0791 0.0548 0.0000 -0.0144 0.0324 0.0280 15 O23 2pz 0.0576 0.0888 0.0025 -0.2131 -0.5473 0.0355 0.0072 -0.3475 -0.2909 -0.2734 16 O23 2pz -0.1789 -0.3962 -0.0071 1.1106 1.8801 0.0286 -0.0236 0.8077 1.1219 1.2100 17 O23 2pz 0.0400 -0.1319 0.0540 1.6285 -0.6862 -1.5488 0.0060 -3.9441 -3.3180 2.2414 18 N1 1s -0.0013 -0.0002 -0.0010 -0.0431 0.0052 -0.0116 0.0003 0.1261 -0.0609 -0.1144 19 N1 2px -0.0048 -0.0013 0.0078 0.0916 -0.3739 0.4892 -0.9802 0.3275 -0.3142 0.6180 20 N1 2px 0.0019 -0.0592 0.0746 0.1852 0.2557 -0.7400 -0.9586 0.2343 -0.9252 1.5542 21 N1 2py -0.0185 -0.0353 -0.0017 0.2470 0.2258 0.1465 0.5665 0.2192 -0.8097 -0.4321 22 N1 2py -0.0226 -0.0866 -0.0355 0.1566 0.9484 0.1609 0.5416 -0.5784 -0.3958 0.2190 23 N1 2pz 0.0003 -0.0058 0.0029 0.1546 -0.5772 -0.6551 0.0035 -0.2323 0.9982 -0.0519 24 N1 2pz -0.0453 -0.1942 -0.0111 0.4704 0.5883 0.8604 0.0012 -0.4853 2.0062 -0.4125 25 N2 2py -0.0048 -0.0170 0.0033 0.0434 0.4192 -0.3408 -0.5749 -0.1794 -0.1309 -0.7491 26 N2 2py -0.0115 -0.0003 0.0323 -0.0853 0.2330 0.7304 -0.5448 -0.4954 0.6022 -1.2413 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0001 -0.0204 0.0514 -0.1951 1.7480 0.1627 2 FE 2py 0.0003 0.0259 0.0058 -0.0586 1.2114 0.1206 3 FE 2py -0.0009 -0.0986 0.0515 -0.1126 -0.7434 -0.0908 4 FE 2py 0.0051 0.9781 -0.2931 0.9533 0.9085 0.3952 5 FE 2py 0.0110 -0.6181 -0.6898 0.4360 -0.2446 5.9255 6 FE 3d2- 0.0000 -0.0190 -0.0001 0.0118 -0.0016 0.0077 7 FE 3d2- -0.0001 0.1003 -0.0353 -0.0919 0.0059 -0.0373 8 FE 3d2- -0.0079 -0.5393 2.5465 0.3166 -0.1787 -1.0797 9 FE 3d1- 0.0002 -0.0249 -0.0104 0.0034 0.0039 -0.0020 10 FE 3d1- -0.0012 0.1189 0.1335 -0.0285 -0.0252 -0.0029 11 FE 3d1- 0.0026 -1.0208 -1.9082 -1.4930 -0.3306 -1.2554 12 FE 4f3- -0.0439 0.0003 0.0009 0.0015 0.0001 -0.0016 13 FE 4f2- 0.0002 0.0172 0.0128 0.0070 0.0061 -0.0122 14 FE 4f1- -0.0002 0.0179 -0.0186 -0.0041 0.0038 -0.0041 15 O23 2pz -0.0007 -0.0367 0.0589 -0.0728 -0.0086 0.0071 16 O23 2pz 0.0030 0.2274 -0.3334 0.5276 0.1828 -0.0561 17 O23 2pz 0.0071 0.1988 -1.1992 -1.5401 0.0545 2.5379 18 N1 1s -0.0087 2.0044 0.1956 0.2883 -0.0019 0.5130 19 N1 2px -1.0935 0.0887 0.7243 0.0381 -0.0037 0.0519 20 N1 2px 1.5314 0.1173 -2.1432 -0.1795 0.1311 -0.3789 21 N1 2py 0.6295 0.0554 -0.0063 0.7882 0.0776 0.1749 22 N1 2py -0.8835 0.4546 0.1857 -1.7229 -0.0700 -1.1068 23 N1 2pz 0.0006 0.4077 -0.5939 -0.8066 -0.0645 0.1462 24 N1 2pz -0.0039 -0.0929 1.7815 2.1393 0.3794 -0.9693 25 N2 2py -0.6308 -0.0563 -0.6330 0.3598 0.0417 0.0439 26 N2 2py 0.8777 0.1371 1.9531 -0.7039 -0.1480 -0.2281 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4847 0.4806 0.9634 1.8238 3.6492 0.1252 0.0625 2px 4.2634 0.0000 0.0000 1.5178 3.6282 1.1530 2.4011 2pz 4.7561 0.0000 0.0000 1.6665 3.3318 2.4499 1.2224 3d0 2.9781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2670 0.0000 0.0000 1.9165 3.2378 3.5852 -0.0338 3d2- 2.1464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8189 0.4806 0.9634 6.9246 13.8470 7.3133 3.6522 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic -0.00906550 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total -0.01019934 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.44412272 0.00000000 0.00000000 -214.49140705 0.00000000 -453.50882830 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.39799372 0.00000000 0.00000000 -30.45363547 0.00000000 3.28897006 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.55599496 0.00000000 0.00000000 119.48506846 0.00000000 -239.04106342 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.81566102 0.00000000 0.00000000 -16.89912364 0.00000000 33.71478466 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00031938 0.00017726 -0.00023265 0.00023483 -0.00013994 VJTIP -0.00000791 0.00000610 -0.00000316 0.00000419 -0.00000079 VJTIM -0.00129123 0.00132558 -0.00128978 0.00131886 0.00006343 ATVX 0.00011074 -0.00016692 0.00003204 -0.00016603 -0.00019017 AIVX -0.00015002 0.00013932 -0.00012785 0.00010514 -0.00003341 VJAIP 0.00002786 -0.00000451 -0.00001640 0.00000185 0.00000881 VJAIM 0.00001901 -0.00000372 -0.00002837 0.00000144 -0.00001163 BVATP -0.00008559 0.00011198 -0.00009142 0.00011409 0.00004906 BVATM 0.00023685 -0.00022978 0.00023163 -0.00022882 0.00000989 BJATP -0.00001505 0.00000376 0.00002456 -0.00000266 0.00001061 BJATM -0.00001069 0.00000380 0.00005035 -0.00000318 0.00004028 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00148540 0.00136287 -0.00145105 0.00137971 -0.00019387 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00024325 0.00012912 -0.00003650 0.00001770 -0.00013293 VJTIP 0.00000044 0.00000224 -0.00000337 0.00000569 0.00000500 VJTIM -0.00128865 0.00132315 -0.00130941 0.00133265 0.00005773 ATVX 0.00011890 -0.00018025 0.00010517 -0.00018659 -0.00014277 AIVX -0.00018040 0.00013461 -0.00008899 0.00011337 -0.00002141 VJAIP 0.00001899 -0.00000901 0.00001454 0.00000691 0.00003143 VJAIM 0.00000853 -0.00000722 -0.00001997 0.00000547 -0.00001319 BVATP -0.00009600 0.00010841 -0.00009811 0.00011004 0.00002433 BVATM 0.00023964 -0.00023797 0.00023033 -0.00023010 0.00000190 BJATP -0.00001287 0.00000844 0.00001078 -0.00000765 -0.00000131 BJATM -0.00001257 0.00000967 0.00002163 -0.00000889 0.00000984 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00144724 0.00128120 -0.00117392 0.00115859 -0.00018137 ******************************************************************************** Single-state initialization phase begins for state 3 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6861 -3.1266 -3.1134 -1.5560 -1.5306 -0.9726 -0.9109 -0.8264 -0.8014 -0.7517 1 FE 1s 0.6128 -0.0011 0.0000 -0.0385 -0.0100 -0.0809 0.0084 -0.0532 0.0041 -0.0009 2 FE 1s 1.0863 -0.0027 -0.0003 -0.0801 -0.0208 -0.1738 0.0179 -0.0961 0.0076 -0.0015 3 FE 1s 0.7216 0.0008 0.0007 -0.0647 -0.0171 -0.1415 0.0161 -0.1651 0.0129 -0.0033 4 FE 1s 0.0237 0.0018 0.0005 0.1678 0.0438 0.2405 -0.0245 0.0377 -0.0034 -0.0012 5 FE 1s -0.0081 -0.0023 -0.0007 -0.0133 -0.0031 -0.0563 0.0048 0.0258 -0.0018 0.0015 6 FE 1s 0.0007 -0.0001 0.0000 -0.0039 -0.0010 0.0117 -0.0017 0.0470 -0.0036 0.0011 7 FE 2px -0.0001 -0.0374 0.1534 0.0024 -0.0087 0.0012 0.0124 -0.0009 -0.0117 0.0053 8 FE 2px -0.0004 -0.2478 1.0174 0.0166 -0.0612 0.0084 0.0886 -0.0062 -0.0835 0.0383 9 FE 2px -0.0002 -0.1304 0.5356 0.0051 -0.0191 0.0027 0.0289 -0.0058 -0.0639 0.0528 10 FE 2px 0.0000 -0.0015 0.0048 -0.0120 0.0454 -0.0060 -0.0691 0.0087 0.1068 -0.0663 11 FE 2px 0.0002 0.0000 0.0002 0.0008 -0.0027 0.0004 0.0030 0.0221 0.2107 -0.2217 12 FE 2pz -0.0001 -0.1527 -0.0372 0.0097 0.0025 0.0152 -0.0013 -0.0167 0.0013 -0.0005 13 FE 2pz -0.0005 -1.0127 -0.2466 0.0675 0.0176 0.1081 -0.0092 -0.1189 0.0091 -0.0033 14 FE 2pz 0.0006 -0.5384 -0.1312 0.0267 0.0070 0.0310 -0.0018 -0.1044 0.0083 -0.0026 15 FE 2pz -0.0009 -0.0049 -0.0009 -0.0631 -0.0167 -0.0433 0.0014 0.2918 -0.0230 0.0073 16 FE 2pz 0.0009 0.0024 0.0006 0.0103 0.0027 0.0427 -0.0064 0.1798 -0.0145 0.0038 17 FE 3d0 0.0019 0.0007 0.0002 0.0045 0.0015 0.0515 -0.0061 -0.0091 -0.0016 -0.0013 18 FE 3d0 0.0017 0.0039 0.0010 0.0060 0.0017 0.0358 -0.0043 0.0123 -0.0021 -0.0002 19 FE 3d0 0.0002 -0.0078 -0.0022 0.0108 0.0030 0.0014 -0.0010 0.0262 -0.0020 0.0005 20 FE 3d1+ 0.0002 -0.0005 0.0023 0.0098 -0.0357 0.0141 0.1511 0.0084 0.0505 -0.0992 21 FE 3d1+ 0.0001 -0.0002 0.0011 0.0083 -0.0309 0.0068 0.0757 0.0084 0.0615 -0.0980 22 FE 3d1+ 0.0001 -0.0002 0.0015 -0.0004 0.0008 0.0026 0.0327 0.0146 0.1356 -0.1491 23 FE 3d2+ 0.0000 0.0001 -0.0007 -0.0058 0.0222 -0.0047 -0.0540 -0.0087 -0.1141 -0.0449 24 FE 3d2+ 0.0006 0.0000 -0.0005 -0.0050 0.0174 -0.0030 -0.0227 -0.0081 -0.0920 -0.0128 25 FE 3d2+ -0.0004 -0.0004 0.0014 -0.0020 0.0075 -0.0050 -0.0501 -0.0177 -0.1637 0.1511 26 FE 4f0 -0.0003 -0.0009 -0.0002 0.0010 0.0002 0.0000 0.0001 -0.0009 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0003 0.0010 -0.0003 0.0011 -0.0004 -0.0034 -0.0006 0.0004 -0.0001 28 FE 4f2+ 0.0000 -0.0002 -0.0005 0.0005 -0.0017 0.0003 0.0022 0.0009 0.0012 0.0039 29 FE 4f3+ -0.0001 0.0002 0.0004 0.0012 0.0003 0.0007 -0.0001 -0.0010 0.0001 0.0000 30 H1 1s 0.0003 0.0005 0.0000 0.0386 0.1128 -0.1082 0.2001 0.0266 0.0052 0.0469 31 H1 1s -0.0004 0.0010 -0.0002 -0.0029 0.0119 -0.0404 0.0856 0.0578 0.0831 -0.0522 32 H2 1s 0.0003 0.0008 0.0003 0.1521 -0.0618 -0.2722 -0.1646 0.0477 -0.0103 -0.0441 33 H2 1s -0.0012 0.0014 0.0009 0.0029 -0.0114 -0.1044 -0.0732 0.0878 -0.0940 0.0565 34 O1 1s -0.0004 -0.0020 -0.0043 -0.1500 -0.4130 -0.0009 0.0536 0.0288 0.0241 0.0117 35 O1 1s -0.0002 0.0026 0.0069 0.1700 0.4841 0.0086 -0.0937 -0.0279 0.0126 -0.1063 36 O1 2px -0.0004 -0.0022 -0.0044 0.0052 0.0335 -0.2251 0.4170 0.0656 0.0205 0.0853 37 O1 2px -0.0001 -0.0034 -0.0033 0.0042 0.0056 -0.1804 0.3459 0.0263 -0.0127 0.0997 38 O1 2px 0.0016 -0.0004 -0.0003 0.0188 0.0182 -0.0095 0.0590 -0.0365 -0.1011 0.1079 39 O23 1s -0.0013 -0.0070 0.0024 -0.5778 0.2202 -0.0163 -0.0514 0.0496 -0.0301 -0.0094 40 O23 1s 0.0001 0.0091 -0.0037 0.6673 -0.2627 0.0442 0.0890 -0.0625 -0.0062 0.1039 41 O23 2px 0.0007 0.0033 0.0002 -0.0174 0.0171 0.2755 0.0670 -0.0377 0.4601 0.5759 42 O23 2px 0.0004 0.0034 0.0027 -0.0052 0.0024 0.2227 0.0617 -0.0100 0.3464 0.5130 43 O23 2px -0.0019 0.0005 0.0003 -0.0242 0.0019 0.0151 0.0020 0.0039 -0.1850 0.3372 44 O23 2py 0.0012 0.0064 -0.0026 -0.0262 0.0164 0.4950 0.3577 -0.1124 -0.2275 -0.2417 45 O23 2py 0.0006 0.0074 -0.0017 -0.0077 -0.0002 0.3991 0.2942 -0.0521 -0.2095 -0.1850 46 O23 2py -0.0027 0.0009 -0.0002 -0.0407 0.0000 0.0317 0.0606 0.0476 -0.0167 -0.0673 47 N1 1s 0.0021 -0.0026 0.0010 0.0041 0.0002 0.0261 0.0051 0.1601 0.0701 -0.0719 48 N1 2px 0.0000 0.0018 -0.0004 -0.0063 -0.0001 -0.0593 -0.0127 -0.3838 -0.1743 0.1716 49 N1 2px -0.0010 0.0017 -0.0029 0.0000 -0.0145 -0.0422 -0.0065 -0.3323 -0.3024 0.2988 50 N1 2py 0.0000 0.0032 -0.0011 -0.0103 -0.0022 -0.1025 -0.0220 -0.6655 -0.3119 0.3178 51 N1 2py -0.0018 0.0018 -0.0008 -0.0075 0.0024 -0.0754 -0.0327 -0.5561 -0.3390 0.3214 52 N1 2pz 0.0000 0.0024 -0.0009 -0.0092 -0.0020 -0.0841 -0.0167 -0.5331 -0.2625 0.2547 53 N1 2pz -0.0022 0.0065 0.0000 -0.0055 -0.0020 -0.0824 -0.0197 -0.6560 -0.2687 0.2922 54 N2 1s 0.0010 -0.0007 -0.0018 0.0017 0.0015 0.0117 -0.0118 0.0674 -0.0881 0.0772 55 N2 2px -0.0004 -0.0012 -0.0023 0.0053 0.0032 0.0527 -0.0563 0.3205 -0.4433 0.3867 56 N2 2px 0.0004 -0.0004 -0.0028 0.0043 -0.0018 0.0366 -0.0552 0.2493 -0.5161 0.4497 57 N2 2pz 0.0003 0.0007 0.0017 -0.0042 -0.0020 -0.0376 0.0384 -0.2205 0.3218 -0.2723 58 N2 2pz -0.0007 0.0027 0.0025 -0.0028 -0.0007 -0.0364 0.0436 -0.2787 0.3425 -0.3142 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0485 -1.0249 -0.9864 -0.1873 -0.1547 -0.1428 -0.0897 -0.0709 -0.0413 -0.0120 1 FE 1s -0.0015 -0.0002 -0.0002 -0.0357 -0.0006 0.0164 -0.0546 0.0017 -0.0005 0.0032 2 FE 1s -0.0027 -0.0002 -0.0007 -0.0841 -0.0009 0.0278 -0.1242 0.0040 -0.0016 0.0074 3 FE 1s -0.0037 -0.0013 0.0000 -0.0595 -0.0024 0.0669 -0.1139 0.0033 0.0003 0.0055 4 FE 1s 0.0530 0.0165 0.0046 0.5416 0.0089 -0.1314 1.0572 -0.0084 0.0000 -1.2420 5 FE 1s -0.0103 -0.0030 -0.0012 0.0571 -0.0188 0.7987 2.5973 -0.0779 0.0675 -0.2458 6 FE 1s -0.0027 -0.0009 -0.0001 0.9374 0.0003 -0.4336 -1.7756 0.0399 -0.0282 0.3725 7 FE 2px -0.0005 0.0011 0.0027 0.0001 0.0055 0.0001 0.0002 0.0048 0.0018 0.0006 8 FE 2px -0.0035 0.0077 0.0193 0.0006 0.0403 0.0008 0.0014 0.0352 0.0129 0.0041 9 FE 2px -0.0009 0.0044 -0.0121 -0.0001 -0.0186 -0.0010 0.0008 0.0274 0.0143 0.0022 10 FE 2px 0.0060 -0.0193 0.0065 -0.0008 0.5461 0.0312 -0.0345 -1.0337 0.1483 -0.0367 11 FE 2px -0.0007 -0.0094 0.0776 -0.0041 -1.8978 -0.0843 0.0582 1.4065 -0.7462 0.1245 12 FE 2pz 0.0012 0.0004 0.0000 0.0004 0.0003 -0.0054 0.0034 0.0001 0.0001 -0.0103 13 FE 2pz 0.0087 0.0031 0.0003 0.0026 0.0022 -0.0393 0.0247 0.0004 0.0008 -0.0754 14 FE 2pz 0.0032 0.0011 0.0001 0.0470 -0.0007 0.0202 0.0714 -0.0021 0.0018 -0.0279 15 FE 2pz -0.0244 -0.0083 -0.0014 -0.4331 0.0119 -0.4517 -0.7125 0.0075 -0.0254 1.1136 16 FE 2pz 0.0137 0.0044 0.0008 0.4324 -0.0859 2.3157 0.5380 0.0260 0.0616 -3.0850 17 FE 3d0 1.1490 0.3701 0.0614 -0.0213 0.0009 -0.0285 -0.0306 0.0004 0.0038 -0.1095 18 FE 3d0 0.3652 0.1191 0.0188 -0.0172 0.0001 -0.0065 -0.0297 0.0011 0.0015 -0.1323 19 FE 3d0 0.0249 0.0088 0.0011 0.0973 0.0121 -0.3599 0.3579 -0.0195 -0.0212 1.4574 20 FE 3d1+ 0.2056 -0.4451 -1.1592 -0.0011 0.0095 0.0009 -0.0032 -0.0401 0.0894 0.0039 21 FE 3d1+ 0.0585 -0.1290 -0.3163 0.0011 -0.0326 -0.0020 0.0030 0.0483 0.0254 0.0034 22 FE 3d1+ -0.0045 -0.0026 0.1004 0.0037 0.2562 0.0086 0.0050 0.1895 -0.1235 -0.0383 23 FE 3d2+ 0.3290 -1.1016 0.5061 0.0006 0.0239 0.0005 0.0015 0.0599 0.0437 0.0041 24 FE 3d2+ 0.0928 -0.3132 0.1366 -0.0005 0.0165 0.0013 -0.0019 -0.0364 0.0527 0.0046 25 FE 3d2+ -0.0015 0.0236 -0.1230 0.0021 -0.0889 -0.0099 0.0238 0.9231 -0.4405 -0.0539 26 FE 4f0 -0.0020 -0.0006 0.0001 -0.0008 0.0000 0.0007 -0.0014 0.0006 0.0004 0.0040 27 FE 4f1+ -0.0001 0.0003 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0003 0.0005 28 FE 4f2+ 0.0001 -0.0007 0.0009 0.0001 0.0000 -0.0003 0.0000 -0.0011 -0.0027 -0.0008 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 -0.0001 0.0010 -0.0006 -0.0004 -0.0004 0.0013 30 H1 1s 0.0167 0.0076 0.0388 0.0147 -0.0027 -0.0218 0.0404 -0.0374 0.0456 -0.0029 31 H1 1s 0.0043 -0.0040 0.0620 -0.0617 -0.0755 0.0263 -0.1680 0.3744 -0.2598 -0.1125 32 H2 1s 0.0402 0.0109 -0.0356 0.0313 0.0064 -0.0449 0.0869 0.0355 -0.0479 -0.0114 33 H2 1s 0.0122 0.0095 -0.0614 -0.1241 0.0751 0.0625 -0.3590 -0.3444 0.2403 -0.2525 34 O1 1s 0.0064 -0.0084 0.0626 0.0393 -0.0362 -0.0404 0.0579 -0.0504 0.0349 -0.0304 35 O1 1s -0.0289 0.0153 -0.0968 -0.1257 0.1997 0.1317 -0.2234 0.0482 -0.0316 0.0558 36 O1 2px 0.0250 0.0048 0.0871 -0.0243 0.0596 0.0233 -0.0250 0.1035 -0.1040 -0.0238 37 O1 2px 0.0340 0.0061 0.0964 0.0062 0.1174 0.0540 0.0160 0.0645 -0.1434 -0.0058 38 O1 2px 0.0146 0.0063 -0.0020 0.2446 0.4414 -0.0712 0.6641 -1.8514 1.3931 -0.0962 39 O23 1s 0.0120 0.0143 -0.0616 0.0817 0.0419 -0.0788 0.1226 0.0455 -0.0321 -0.0556 40 O23 1s -0.0492 -0.0408 0.0922 -0.2610 -0.2175 0.2453 -0.4589 -0.0283 0.0249 0.1025 41 O23 2px 0.0133 -0.1341 0.0153 0.0268 0.1087 -0.0178 0.0287 -0.0583 -0.1223 0.0252 42 O23 2px 0.0033 -0.1344 0.0118 -0.0035 0.0754 -0.0479 -0.0126 -0.0971 -0.1809 0.0041 43 O23 2px -0.0091 -0.0077 -0.1003 -0.2524 0.7388 0.1344 -0.7496 -0.3292 0.9009 -0.0520 44 O23 2py -0.0746 0.0523 0.0861 0.0456 0.0106 -0.0393 0.0549 0.1525 -0.0551 0.0295 45 O23 2py -0.0897 0.0436 0.0968 -0.0061 0.1010 -0.0845 -0.0174 0.1369 -0.0737 -0.0162 46 O23 2py -0.0297 -0.0053 0.0523 -0.4456 0.0584 0.1892 -1.3118 -1.8869 1.0753 0.1632 47 N1 1s -0.0012 -0.0009 0.0208 -0.0611 0.0228 -0.0313 -0.0721 0.0068 0.0107 -0.0276 48 N1 2px 0.0026 -0.0052 -0.0622 0.0396 -0.1094 -0.0434 0.0819 -0.2023 -0.2623 -0.0829 49 N1 2px 0.0090 0.0191 -0.1190 -0.0057 -0.0130 -0.2058 0.1207 -0.9706 -0.6204 -0.0933 50 N1 2py -0.0031 0.0146 -0.1059 0.0701 0.0452 -0.0674 0.1454 0.0927 0.2507 -0.0787 51 N1 2py 0.0177 0.0200 -0.1614 -0.0047 0.1912 -0.3568 0.2451 0.4767 0.6096 0.0164 52 N1 2pz 0.0163 0.0094 -0.0878 0.0869 0.0052 0.1647 0.1502 -0.1038 -0.1240 0.4059 53 N1 2pz -0.0112 0.0105 -0.1357 0.0540 0.0802 0.1645 0.1560 -0.3125 -0.3512 1.0415 54 N2 1s 0.0005 0.0006 -0.0208 -0.0306 -0.0204 -0.0167 -0.0357 -0.0026 -0.0132 -0.0156 55 N2 2px 0.0041 0.0117 -0.1226 -0.0411 -0.0198 0.0378 -0.0854 -0.0117 0.0755 0.0333 56 N2 2px -0.0052 0.0185 -0.2009 0.0039 0.1388 0.2117 -0.1448 -0.0545 0.2047 -0.0650 57 N2 2pz 0.0041 -0.0025 0.0887 0.0433 -0.0140 0.0790 0.0771 0.0950 0.1131 0.1926 58 N2 2pz -0.0086 -0.0169 0.1349 0.0253 -0.0879 0.0676 0.0853 0.2958 0.3187 0.4877 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0092 0.0042 0.0532 0.0551 0.1260 0.1456 0.1831 0.2096 0.2200 0.2876 1 FE 1s 0.0004 -0.0080 -0.0088 0.1770 0.0011 -0.0113 0.0187 -0.0002 -0.0027 0.0012 2 FE 1s 0.0009 0.0151 -0.0170 0.3498 0.0054 -0.0718 0.0290 0.0005 -0.0053 0.0031 3 FE 1s 0.0009 -0.1482 -0.0320 0.6145 -0.0108 0.1909 0.0979 -0.0043 -0.0093 0.0014 4 FE 1s -0.0881 3.4190 0.2754 -4.2614 0.3781 -6.1460 1.4018 0.1285 -0.0104 0.0234 5 FE 1s -0.0051 -2.1024 -0.1820 3.3203 -0.1191 1.9914 -0.9302 -0.0393 0.0220 -0.0079 6 FE 1s 0.0205 0.1212 0.0253 -0.6134 -0.0228 0.2843 0.2535 -0.0036 -0.0045 -0.0017 7 FE 2px -0.0097 0.0002 -0.0031 -0.0001 -0.0276 -0.0014 -0.0004 0.0078 0.0007 0.0171 8 FE 2px -0.0711 0.0013 -0.0230 -0.0011 -0.2027 -0.0100 -0.0028 0.0571 0.0052 0.1264 9 FE 2px -0.0251 -0.0004 0.0109 0.0005 -0.1554 -0.0107 -0.0011 0.0530 0.0533 0.0823 10 FE 2px 0.5731 0.0049 0.0356 -0.0064 2.4483 0.1634 0.0158 -0.7992 -1.1279 0.1196 11 FE 2px -2.1108 -0.0077 -1.4509 -0.0536 0.0293 -0.0266 0.0108 0.0351 0.8259 -1.5192 12 FE 2pz -0.0009 0.0146 0.0000 0.0052 -0.0020 0.0297 0.0021 -0.0003 0.0007 -0.0001 13 FE 2pz -0.0064 0.1066 -0.0001 0.0377 -0.0150 0.2177 0.0156 -0.0019 0.0053 -0.0005 14 FE 2pz -0.0016 0.0028 -0.0018 0.0405 -0.0084 0.1489 -0.0312 -0.0020 0.0049 -0.0022 15 FE 2pz 0.0794 -1.0974 0.0212 -0.9962 0.0398 -0.5276 -0.8208 -0.0152 -0.0348 0.0048 16 FE 2pz -0.2113 1.2752 0.0225 0.4422 0.0490 -0.5990 -0.0125 0.0134 0.0017 0.0008 17 FE 3d0 -0.0082 -0.1045 -0.0016 0.0534 0.0048 -0.1019 0.1431 0.0021 -0.0045 0.0008 18 FE 3d0 -0.0097 0.0038 0.0074 -0.0904 0.0063 -0.1172 0.2278 0.0053 -0.0081 -0.0004 19 FE 3d0 0.1177 -0.1742 -0.0852 1.1038 -0.0468 1.2790 -4.3676 -0.0593 0.1106 0.0008 20 FE 3d1+ -0.0362 0.0009 -0.0156 0.0033 -0.0681 -0.0075 0.0020 -0.0647 0.0844 -0.0838 21 FE 3d1+ -0.0327 0.0011 -0.0258 -0.0101 0.0991 0.0038 0.0010 -0.1311 0.0521 -0.0604 22 FE 3d1+ 0.6487 -0.0184 0.9311 0.0413 0.0910 0.0444 -0.0133 2.0835 0.3412 1.3791 23 FE 3d2+ -0.0443 0.0004 -0.0360 -0.0032 0.0391 0.0001 0.0025 -0.1545 0.0307 0.0755 24 FE 3d2+ -0.0523 0.0024 -0.0652 0.0008 -0.0659 -0.0042 -0.0005 -0.1526 -0.0598 0.0468 25 FE 3d2+ 0.8999 -0.0194 0.9673 0.0492 0.1895 0.0525 -0.0389 3.2028 -0.4222 -2.0631 26 FE 4f0 -0.0003 -0.0015 0.0000 0.0037 0.0010 -0.0014 -0.0010 0.0000 0.0000 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0034 -0.0006 -0.0015 0.0000 0.0004 0.0009 0.0056 0.0021 28 FE 4f2+ 0.0021 -0.0005 -0.0012 -0.0001 0.0024 -0.0001 -0.0005 -0.0026 -0.0039 -0.0054 29 FE 4f3+ 0.0007 0.0020 -0.0001 0.0009 -0.0001 -0.0062 0.0020 -0.0007 0.0001 0.0004 30 H1 1s -0.0080 0.0715 0.0429 -0.0582 0.0100 0.0753 -0.0355 -0.0142 0.1764 -0.0237 31 H1 1s -0.1856 0.1915 0.0848 -0.4394 0.1759 0.8188 -0.1375 0.1025 2.3475 -0.7481 32 H2 1s 0.0070 0.1466 -0.0329 -0.1242 -0.0224 0.1573 -0.0814 0.0092 -0.1740 0.0211 33 H2 1s 0.1536 0.4511 -0.0247 -0.9118 -0.3167 1.6895 -0.3832 -0.1683 -2.3583 0.7251 34 O1 1s 0.0412 0.0210 0.0355 -0.0695 0.0450 0.0723 0.0268 -0.0232 0.0382 -0.0770 35 O1 1s -0.0911 -0.0523 -0.1167 0.2666 -0.5197 -0.6517 -0.0889 0.0915 -0.3501 1.1390 36 O1 2px 0.0104 -0.0826 -0.0675 -0.0712 0.0231 0.0239 0.0206 -0.0539 -0.2179 0.0452 37 O1 2px 0.0465 -0.1760 -0.1679 -0.0271 0.0980 0.0284 -0.0511 -0.2099 -0.7151 0.0124 38 O1 2px 0.7659 0.8811 0.7535 0.4499 -0.2984 -1.2802 -0.3633 -0.4884 -2.0466 2.1349 39 O23 1s -0.0489 0.0416 -0.0236 -0.1460 -0.0609 0.1405 0.0506 0.0211 -0.0343 0.0756 40 O23 1s 0.1072 -0.1142 0.0758 0.5613 0.6390 -1.2284 -0.1440 -0.0639 0.3276 -1.1153 41 O23 2px -0.1294 0.0828 -0.1550 0.0606 -0.0169 -0.0187 -0.0273 0.2140 -0.1024 0.0802 42 O23 2px -0.2034 0.1809 -0.3222 0.0039 0.0587 -0.0007 0.0341 0.5459 -0.2900 0.0530 43 O23 2px 2.4606 -0.8392 2.9915 -0.3017 -1.1688 1.2858 0.2819 1.3992 -1.7301 1.1201 44 O23 2py 0.0932 0.1417 0.0003 0.1181 0.0470 -0.0351 -0.0396 -0.1906 -0.2043 0.0080 45 O23 2py 0.1706 0.3124 -0.0070 0.0330 0.0916 -0.0194 0.0725 -0.5658 -0.6903 -0.0152 46 O23 2py -0.5387 -1.4138 -0.8321 -0.7964 0.0292 2.2595 0.5735 -1.4547 -1.4193 1.7837 47 N1 1s -0.0200 0.1038 -0.0289 0.0748 -0.0648 0.0320 0.0355 0.0078 -0.0058 -0.0727 48 N1 2px 0.3571 -0.0832 -0.1499 -0.1252 -0.1586 -0.0535 -0.0702 -0.1419 0.1046 0.0312 49 N1 2px 1.0053 -0.2250 -0.7787 -0.4545 -0.5889 -0.4038 -0.9609 -1.8802 0.6372 1.0156 50 N1 2py 0.0216 -0.1403 -0.0474 -0.2073 0.1235 -0.0610 -0.1279 0.1008 -0.0716 -0.0998 51 N1 2py 0.3324 -0.3996 0.1727 -0.7143 1.2828 -0.4794 -1.7205 1.3349 -0.3020 -0.0455 52 N1 2pz -0.0634 -0.0159 0.2361 -0.2042 -0.0314 -0.0073 0.2853 -0.0538 -0.1047 -0.1420 53 N1 2pz -0.2200 -0.1932 0.9270 -1.2855 0.4392 -0.6458 2.4218 -0.7064 -0.3926 0.0902 54 N2 1s 0.0164 0.0507 0.0256 0.0389 0.0617 0.0227 0.0192 -0.0075 0.0069 0.0735 55 N2 2px 0.2055 0.0843 -0.1320 0.1107 0.0191 0.0415 0.0741 0.0171 -0.0145 -0.0672 56 N2 2px 0.7797 0.2319 -0.2898 0.3916 0.7281 0.3934 0.9992 0.2344 0.0223 0.4625 57 N2 2pz 0.1044 -0.0047 -0.2267 -0.1189 0.0254 -0.0003 0.1456 0.0582 0.1001 0.1390 58 N2 2pz 0.3144 -0.0839 -0.8423 -0.7019 -0.4155 -0.3572 1.2083 0.7556 0.3119 -0.0902 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3390 0.6504 0.7796 0.8337 0.9064 1.1449 1.1943 1.2347 1.2770 1 FE 1s 0.1184 0.0449 0.0006 0.0017 0.0001 -0.0007 -0.0133 -0.0003 -0.0012 2 FE 1s 0.2268 0.1865 0.0052 0.0706 0.0028 -0.0053 -0.0318 -0.0013 -0.0064 3 FE 1s 0.4875 -0.2364 -0.0129 -0.2757 -0.0102 0.0101 -0.0565 0.0020 0.0108 4 FE 1s -3.6612 2.3087 0.0549 0.0247 -0.0104 0.0103 1.8844 -0.0282 -0.0295 5 FE 1s -0.2171 -0.4401 -0.0120 -0.0254 -0.0004 0.0220 0.4510 0.0066 0.0425 6 FE 1s 0.3138 -0.2128 -0.0032 -0.0016 0.0006 -0.0065 -0.2442 -0.0009 -0.0117 7 FE 2px -0.0001 0.0006 -0.0267 0.0009 -0.0141 -0.0122 -0.0001 -0.0148 0.0033 8 FE 2px -0.0009 0.0049 -0.2011 0.0068 -0.1070 -0.0936 -0.0009 -0.1138 0.0257 9 FE 2px 0.0032 -0.0043 0.1223 -0.0040 0.0512 0.0965 0.0002 0.0855 -0.0076 10 FE 2px -0.0287 0.0074 -0.0749 -0.0006 0.0877 -0.8468 -0.0010 0.0239 0.3772 11 FE 2px 0.0096 -0.0085 0.6074 -0.0358 0.6366 0.4563 0.0163 0.3093 -0.7230 12 FE 2pz -0.0186 0.0384 0.0006 -0.0021 -0.0003 -0.0003 -0.0056 0.0000 0.0000 13 FE 2pz -0.1370 0.2878 0.0042 -0.0159 -0.0021 -0.0021 -0.0435 -0.0003 -0.0003 14 FE 2pz -0.1803 -0.1408 0.0008 0.1225 0.0063 0.0016 0.0444 0.0007 -0.0011 15 FE 2pz 2.6414 -0.0576 -0.0114 -0.0988 -0.0010 -0.0150 -0.9299 0.0069 -0.0014 16 FE 2pz -0.3308 -0.5112 -0.0141 -0.7519 -0.0313 0.0023 0.1072 0.0153 0.0444 17 FE 3d0 0.0331 -0.2261 0.0051 0.8402 0.0373 0.0024 0.1053 -0.0010 0.0058 18 FE 3d0 0.1440 0.3641 -0.0122 -1.5611 -0.0672 -0.0025 -0.1269 0.0004 -0.0105 19 FE 3d0 -1.8104 -0.6572 0.0226 2.0332 0.0844 -0.0093 -0.2324 0.0223 0.0391 20 FE 3d1+ 0.0049 -0.0042 0.3384 0.0163 -0.4540 -0.5353 0.0186 0.0402 -0.1813 21 FE 3d1+ -0.0084 0.0125 -1.0311 -0.0254 0.8219 1.2959 -0.0411 -0.0788 0.3772 22 FE 3d1+ 0.0213 -0.0207 1.0864 0.0219 -0.7508 -0.1937 0.0150 0.4897 -0.1942 23 FE 3d2+ -0.0014 -0.0019 0.0596 0.0252 -0.6184 0.4994 -0.0188 0.1096 0.1553 24 FE 3d2+ 0.0008 0.0023 0.1412 -0.0651 1.4327 -1.1808 0.0440 -0.2492 -0.3854 25 FE 3d2+ 0.0088 0.0037 -0.5575 0.1013 -2.0493 0.7143 -0.0344 0.7454 0.2569 26 FE 4f0 0.0063 -0.0042 0.0005 0.0108 0.0007 0.0005 -0.0013 0.0005 -0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0027 0.0030 0.0000 0.0000 -0.0067 28 FE 4f2+ 0.0002 0.0000 -0.0005 0.0000 -0.0035 -0.0075 0.0001 -0.0060 0.0021 29 FE 4f3+ 0.0043 0.0004 -0.0003 -0.0014 0.0001 0.0001 0.0001 -0.0006 0.0001 30 H1 1s 0.0329 0.0809 0.1698 -0.0918 0.0331 -0.4060 0.7486 0.0672 0.7790 31 H1 1s 1.4886 -0.3349 -0.1556 0.1029 0.2324 1.1240 -1.3326 -0.0406 -1.5938 32 H2 1s 0.0582 0.1691 -0.1691 -0.1745 -0.0509 0.4568 1.5548 -0.0880 -0.7247 33 H2 1s 2.8729 -0.6684 0.1357 0.2370 -0.2050 -1.2085 -2.8003 0.0811 1.5444 34 O1 1s -0.0270 -0.0143 0.0191 0.0140 -0.0007 -0.1735 0.0230 -0.0151 0.0286 35 O1 1s -0.0558 -0.0412 0.2459 -0.1257 0.0799 -0.0517 0.2088 -0.0167 0.3384 36 O1 2px -0.2480 0.0871 0.0873 -0.0353 -0.0659 -0.0253 -0.2391 0.0635 -0.3745 37 O1 2px -0.7373 0.0358 0.1236 0.1006 0.0157 -0.5060 0.2253 -0.1415 0.2633 38 O1 2px -1.4801 0.2661 0.0127 0.1428 -0.0660 -1.0377 0.7703 -0.1365 1.1197 39 O23 1s -0.0573 -0.0283 -0.0180 0.0287 0.0018 0.1740 0.0367 0.0141 -0.0317 40 O23 1s -0.1024 -0.0658 -0.2557 -0.2286 -0.0954 0.0722 0.4480 0.0125 -0.3170 41 O23 2px 0.2465 -0.0876 -0.2303 0.0325 0.2142 -0.0388 0.2662 0.0458 -0.1597 42 O23 2px 0.7204 -0.0360 0.3415 -0.1004 -0.1912 -0.1414 -0.2360 0.0254 0.1122 43 O23 2px 1.4455 -0.2617 -0.6054 -0.0618 -1.5083 -0.4779 -0.8300 0.0083 0.9159 44 O23 2py 0.4254 -0.1594 0.2280 0.0700 -0.1939 0.0150 0.4564 0.0379 -0.3306 45 O23 2py 1.2367 -0.0520 -0.0711 -0.1804 0.1171 -0.5104 -0.4039 -0.1707 0.2640 46 O23 2py 2.4933 -0.4622 0.3302 -0.2807 0.7854 -0.9703 -1.3805 -0.1462 0.7109 47 N1 1s -0.0289 0.1315 -0.1202 0.0459 -0.0500 -0.0187 -0.0027 -0.0136 0.0115 48 N1 2px -0.0868 -0.5765 0.0217 -0.1529 0.2299 0.0157 -0.0193 1.3059 -0.7856 49 N1 2px 0.0338 0.5215 -0.7892 0.3782 0.2604 0.0208 -0.1276 -1.2459 0.6828 50 N1 2py -0.1518 -1.0065 0.6761 -0.2643 0.1614 0.3795 -0.0775 -1.0474 -0.0038 51 N1 2py 0.0611 0.8886 -0.7175 0.7066 -0.7119 -0.0756 -0.2100 0.8658 0.2937 52 N1 2pz -0.0784 -0.5120 0.3826 -0.2574 0.2082 0.2687 0.2157 0.5643 0.5496 53 N1 2pz 0.7589 1.4884 -0.7929 -0.0353 -0.1883 -0.1427 -0.0092 -0.5382 -0.2232 54 N2 1s -0.0143 0.0629 0.1240 0.0176 0.0530 0.0192 -0.0011 0.0133 -0.0134 55 N2 2px 0.0876 0.5653 0.6259 0.1253 0.2737 0.3455 0.0285 -0.2374 -0.3473 56 N2 2px -0.0407 -0.4919 -1.0559 -0.3490 -0.5335 -0.0443 0.1075 0.1076 0.5669 57 N2 2pz -0.0373 -0.2476 -0.3973 -0.1090 -0.2255 -0.2630 0.1170 -0.5365 -0.4544 58 N2 2pz 0.3969 0.7259 0.8198 -0.0435 0.1846 0.1421 0.0059 0.4934 0.1008 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1169 -1.5408 -0.9143 -0.7970 -0.7472 -0.7156 -1.0271 -1.0035 -0.1554 -0.0710 1 FE 2py -0.1580 -0.0091 0.0129 -0.0119 -0.0039 -0.0001 -0.0008 0.0025 0.0056 -0.0048 2 FE 2py -1.0476 -0.0639 0.0924 -0.0848 -0.0278 -0.0006 -0.0054 0.0180 0.0405 -0.0346 3 FE 2py -0.5508 -0.0198 0.0315 -0.0682 -0.0457 -0.0039 -0.0046 -0.0118 -0.0185 -0.0266 4 FE 2py -0.0049 0.0473 -0.0740 0.1136 0.0540 0.0033 0.0187 0.0053 0.5385 1.0388 5 FE 2py -0.0002 -0.0025 -0.0062 0.2324 0.2010 0.0201 0.0139 0.0695 -1.8901 -1.4566 6 FE 3d2- -0.0009 -0.0203 0.0437 0.0861 -0.0377 -0.0088 -1.1906 -0.4390 -0.0226 0.0547 7 FE 3d2- -0.0005 -0.0176 0.0188 0.0839 -0.0147 -0.0054 -0.3186 -0.1111 -0.0162 -0.0381 8 FE 3d2- 0.0012 -0.0078 0.0451 0.1809 0.1365 0.0125 0.0334 0.1102 0.0870 0.9314 9 FE 3d1- -0.0012 -0.0322 0.1210 0.0527 0.0766 0.0096 0.4195 -1.2027 0.0084 0.0420 10 FE 3d1- -0.0005 -0.0310 0.0644 0.0702 0.0874 0.0103 0.1148 -0.3083 -0.0333 -0.0472 11 FE 3d1- -0.0016 0.0009 0.0284 0.1504 0.1385 0.0143 0.0048 0.0939 0.2550 -0.1851 12 FE 4f3- 0.0019 0.0001 0.0000 0.0003 0.0009 -0.0034 0.0000 0.0002 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0024 -0.0012 0.0038 0.0005 -0.0008 -0.0009 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0012 -0.0035 0.0002 -0.0001 -0.0001 -0.0003 -0.0003 -0.0002 0.0012 15 H2 1s -0.0003 -0.1711 -0.3309 -0.0129 0.0699 0.0094 0.0003 -0.0581 0.0081 -0.0690 16 H2 1s -0.0012 -0.0208 -0.1375 -0.1637 -0.0836 -0.0063 -0.0151 -0.0964 0.1303 0.6380 17 O1 2py -0.0007 0.0037 -0.0639 0.2472 -0.3299 -0.4185 0.0730 -0.0198 0.0506 0.0701 18 O1 2py -0.0016 0.0011 -0.0488 0.1921 -0.2853 -0.3541 0.0718 -0.0244 0.0080 0.0835 19 O1 2py -0.0002 0.0008 -0.0100 -0.1097 -0.1668 -0.1069 -0.0039 -0.0586 0.3553 -0.3504 20 O23 1s -0.0067 0.6255 -0.0937 -0.0481 0.0184 0.0041 -0.0221 -0.0999 0.0675 -0.0884 21 O23 1s 0.0104 -0.7361 0.1685 -0.0263 -0.1722 -0.0236 0.0459 0.1511 -0.3591 0.0773 22 O23 2px 0.0040 0.0233 0.4035 -0.2263 0.3564 -0.5631 -0.0573 0.0835 0.0096 -0.1560 23 O23 2px 0.0033 0.0021 0.3332 -0.2066 0.2848 -0.4775 -0.0544 0.0947 0.0977 -0.1389 24 O23 2px 0.0001 0.0105 0.0630 -0.0105 0.0924 -0.1363 0.0021 0.0480 0.0626 1.9598 25 O23 2py 0.0054 0.0471 0.5635 0.1856 -0.3504 0.3050 0.0466 0.1050 0.1196 -0.1277 26 O23 2py 0.0020 0.0057 0.4726 0.0965 -0.3367 0.2538 0.0490 0.1154 0.1874 -0.0699 27 O23 2py 0.0000 0.0191 0.0885 -0.2180 -0.2470 0.0598 -0.0042 -0.0336 0.8070 2.6583 28 N1 1s -0.0028 -0.0015 0.0107 0.1548 0.1175 0.0110 0.0027 0.0319 0.0370 -0.0061 29 N1 2px 0.0019 0.0005 -0.0252 -0.3948 -0.2985 -0.0328 -0.0194 -0.0945 0.0424 -0.0897 30 N1 2px 0.0014 0.0043 -0.0324 -0.4139 -0.2997 -0.0246 -0.0220 -0.1456 0.1768 -0.4668 31 N1 2py 0.0031 0.0020 -0.0441 -0.6756 -0.5072 -0.0445 -0.0210 -0.1651 -0.0621 0.0845 32 N1 2py 0.0048 -0.0093 -0.0389 -0.8329 -0.6202 -0.0590 -0.0461 -0.2750 0.1836 0.4005 33 N1 2pz 0.0027 0.0007 -0.0334 -0.5686 -0.4133 -0.0378 -0.0148 -0.1374 0.0193 0.1653 34 N1 2pz 0.0032 -0.0009 -0.0401 -0.6030 -0.4808 -0.0463 -0.0354 -0.2099 0.1473 0.5123 35 N2 2py -0.0001 0.0006 -0.0003 0.0035 0.0059 -0.0020 0.0063 -0.0007 -0.0657 0.1165 36 N2 2py 0.0013 -0.0084 0.0087 -0.0584 -0.0517 -0.0038 -0.0040 -0.0115 -0.0555 0.5926 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0417 -0.0095 -0.0017 0.0525 0.0727 0.1249 0.2105 0.2164 0.2859 0.7780 1 FE 2py -0.0019 -0.0099 -0.0013 -0.0034 0.0001 0.0277 0.0079 -0.0007 0.0172 0.0271 2 FE 2py -0.0140 -0.0721 -0.0094 -0.0250 0.0009 0.2031 0.0577 -0.0047 0.1269 0.2041 3 FE 2py -0.0153 -0.0261 -0.0039 0.0099 -0.0004 0.1541 0.0528 -0.0525 0.0819 -0.1246 4 FE 2py -0.1056 0.5825 0.0746 0.0465 0.0008 -2.4472 -0.8109 1.1272 0.1151 0.0756 5 FE 2py 0.7264 -2.0650 -0.2282 -1.4677 0.0519 -0.0479 0.0540 -0.8404 -1.5196 -0.6149 6 FE 3d2- 0.0430 0.0427 0.0058 0.0339 -0.0007 0.0377 0.1473 0.0308 -0.0721 0.0520 7 FE 3d2- 0.0488 0.0523 0.0073 0.0661 -0.0024 -0.0640 0.1522 -0.0598 -0.0465 0.1538 8 FE 3d2- -0.3891 -0.9028 -0.1173 -0.9917 0.0378 0.1749 -3.2024 -0.4376 2.0552 -0.5783 9 FE 3d1- -0.0824 -0.0360 -0.0056 -0.0154 0.0003 0.0651 -0.0606 -0.0815 -0.0797 -0.3271 10 FE 3d1- -0.0252 -0.0319 -0.0040 -0.0246 0.0002 -0.1012 -0.1293 -0.0522 -0.0616 1.0217 11 FE 3d1- 0.1050 0.6403 0.0776 0.9440 -0.0364 -0.0826 2.0807 -0.3139 1.3875 -1.0778 12 FE 4f3- -0.0006 0.0000 0.0021 -0.0003 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0019 -0.0003 0.0004 -0.0008 0.0024 0.0025 -0.0041 0.0058 -0.0006 14 FE 4f1- 0.0001 -0.0023 -0.0003 0.0015 0.0000 0.0019 0.0002 -0.0062 0.0018 -0.0039 15 H2 1s 0.0788 0.0165 0.0032 -0.0695 0.0032 0.0249 0.0195 0.3069 0.0382 0.2966 16 H2 1s -0.3989 0.2971 0.0311 -0.1314 0.0124 0.3917 -0.2550 4.0729 1.2601 -0.2530 17 O1 2py 0.0497 -0.0798 -0.0758 -0.0768 0.0699 0.0199 0.1613 -0.0062 0.0376 0.1757 18 O1 2py 0.0761 -0.1286 -0.1594 -0.1560 0.2120 -0.0054 0.4415 -0.0510 0.0331 -0.1841 19 O1 2py -0.1755 1.2723 0.8103 1.7092 -1.3780 0.6181 1.1070 0.4698 0.0477 0.4046 20 O23 1s 0.0566 -0.0746 -0.0086 -0.0564 0.0022 0.0881 0.0395 0.0647 0.1349 0.0334 21 O23 1s -0.0496 0.1683 0.0238 0.1907 -0.0092 -0.9647 -0.1325 -0.6011 -1.9513 0.4324 22 O23 2px 0.0452 0.1036 -0.1047 0.0115 0.1154 -0.0412 -0.1911 0.1965 0.0052 -0.2308 23 O23 2px 0.0608 0.2001 -0.2282 0.0072 0.3538 -0.0841 -0.5675 0.6666 -0.0215 0.0643 24 O23 2px -0.9825 -0.6786 1.0640 -0.9571 -2.2317 -0.1846 -1.4310 1.3983 1.7900 -0.3576 25 O23 2py 0.1764 -0.0292 0.0665 -0.1488 -0.0604 -0.0287 -0.0055 0.3279 0.0854 -0.0401 26 O23 2py 0.2544 -0.0111 0.1485 -0.3412 -0.1886 -0.1525 -0.1079 1.0544 0.0280 -0.2687 27 O23 2py -2.0578 1.8371 -0.4813 2.0452 1.2401 0.8932 -0.2526 3.3509 3.1985 0.2015 28 N1 1s -0.0221 -0.0309 -0.0041 -0.0471 0.0018 0.1084 0.0137 0.0103 -0.1270 0.2134 29 N1 2px -0.2547 -0.0180 0.3507 -0.0408 0.3106 -0.1198 0.1001 0.0752 -0.0971 -0.6949 30 N1 2px -0.6432 0.1999 1.0518 0.2181 1.2775 -1.2320 1.3401 0.3358 -0.0449 0.7506 31 N1 2py -0.0180 0.4170 -0.1545 -0.2241 -0.1704 0.0243 -0.0255 -0.0182 -0.0799 -0.8372 32 N1 2py -0.0720 1.4537 -0.4182 -0.6383 -0.7224 -0.8034 -0.3247 -0.2513 0.9588 1.6667 33 N1 2pz 0.2168 -0.1580 -0.0182 0.3936 -0.0126 0.0494 -0.0989 0.1754 -0.2437 -0.6846 34 N1 2pz 0.6159 -0.4961 -0.0581 1.4939 -0.0515 -0.7254 -1.2850 0.5818 0.1520 1.4079 35 N2 2py 0.2005 0.1507 0.2242 -0.0540 0.1827 0.1165 -0.1004 -0.0750 0.0444 0.1812 36 N2 2py 0.4876 0.3427 0.6379 -0.4165 0.7691 0.6689 -1.3274 -0.4214 0.5203 0.1865 Orbital 21 22 23 24 25 26 Energy 0.9080 1.1451 1.2360 1.2642 1.2738 1.2934 1 FE 2py 0.0140 -0.0120 -0.0150 -0.0004 0.0045 -0.0004 2 FE 2py 0.1060 -0.0919 -0.1152 -0.0027 0.0347 -0.0034 3 FE 2py -0.0519 0.0954 0.0883 0.0055 -0.0154 0.0008 4 FE 2py -0.0798 -0.8486 0.0242 -0.0142 0.3886 -0.0118 5 FE 2py -0.6332 0.4608 0.2809 0.0082 -0.7324 0.0306 6 FE 3d2- -0.6054 -0.4947 -0.1102 0.0059 -0.1604 0.0044 7 FE 3d2- 1.4254 1.1853 0.2569 -0.0125 0.3991 -0.0126 8 FE 3d2- -2.0360 -0.7193 -0.7406 -0.0519 -0.2564 0.0387 9 FE 3d1- 0.4543 -0.5215 0.0357 -0.0142 -0.1881 0.0199 10 FE 3d1- -0.8473 1.2843 -0.0664 0.0421 0.3923 -0.0483 11 FE 3d1- 0.7634 -0.1875 0.4853 0.0180 -0.2175 0.0195 12 FE 4f3- 0.0000 -0.0005 0.0006 -0.0187 0.0008 0.0008 13 FE 4f2- -0.0037 0.0075 0.0060 -0.0005 -0.0021 0.0011 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0001 -0.0069 0.0001 15 H2 1s 0.0630 0.7545 -0.1574 -0.0419 -1.3253 0.0866 16 H2 1s 0.3940 -2.0328 0.1351 0.0534 2.7903 -0.1810 17 O1 2py -0.1627 -0.0244 0.0048 0.5125 -0.0091 -0.1434 18 O1 2py 0.1253 0.0764 0.0731 -0.6698 0.0082 0.1694 19 O1 2py 0.9781 0.0423 0.0321 0.5726 0.2494 0.0679 20 O23 1s -0.0049 0.3054 0.0246 0.0108 -0.0484 -0.0040 21 O23 1s 0.1464 0.1125 0.0107 -0.0119 -0.5819 0.0304 22 O23 2px 0.2040 0.0110 0.0264 1.0005 -0.3844 -0.2956 23 O23 2px -0.1223 -0.5112 -0.1607 -1.3667 0.3203 0.3844 24 O23 2px -0.7785 -0.9569 -0.1619 1.0380 0.7257 0.0995 25 O23 2py 0.0169 -0.0378 0.0979 -0.5894 -0.5552 0.2218 26 O23 2py 0.0541 -0.7216 -0.1926 0.7651 0.4037 -0.2504 27 O23 2py 0.5950 -1.5830 -0.1223 -0.5771 1.8255 -0.1895 28 N1 1s 0.0879 -0.0330 -0.0217 0.0025 0.0223 -0.0028 29 N1 2px -0.1659 0.3846 -1.0871 0.3786 0.1138 1.3054 30 N1 2px 0.7286 -0.0688 0.9037 -0.3746 0.2185 -1.0747 31 N1 2py -0.4307 0.4619 0.0847 -0.2696 -0.7358 -0.7678 32 N1 2py 0.5916 -0.0536 -0.2235 0.2904 0.9960 0.5838 33 N1 2pz -0.3777 0.4539 0.9990 0.0378 0.7820 0.0323 34 N1 2pz 0.3106 -0.2447 -0.9129 -0.0448 -0.1853 -0.0425 35 N2 2py -0.0710 -0.0985 0.8995 0.2499 -0.3890 0.7993 36 N2 2py -0.3369 0.0290 -0.8212 -0.2747 0.2508 -0.6187 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6856 -3.1216 -3.1131 -0.8779 -0.7857 -0.7784 -0.7527 -0.7275 -1.0484 -0.9705 1 FE 1s -0.6131 -0.0006 -0.0004 -0.0961 0.0001 0.0026 -0.0176 -0.0004 0.0009 0.0061 2 FE 1s -1.0870 0.0006 0.0000 -0.2023 0.0005 0.0056 -0.0388 -0.0010 0.0016 0.0094 3 FE 1s -0.7212 -0.0073 -0.0033 -0.1916 0.0006 0.0053 -0.0393 -0.0005 0.0039 0.0332 4 FE 1s -0.0271 0.0194 0.0082 0.1368 -0.0716 -0.0071 0.5286 0.0041 -0.0199 -0.1742 5 FE 1s 0.0261 0.0163 0.0071 0.2326 0.1737 0.0022 -1.1939 -0.0029 0.0106 0.0945 6 FE 1s 0.0003 0.0048 0.0019 -0.0995 -0.0135 0.0021 0.0750 0.0001 -0.0011 -0.0106 7 FE 2px 0.0000 0.0557 -0.1478 0.0003 -0.0181 -0.0072 -0.0026 0.0025 -0.0003 0.0000 8 FE 2px 0.0003 0.3696 -0.9802 0.0022 -0.1296 -0.0516 -0.0184 0.0182 -0.0023 0.0002 9 FE 2px 0.0002 0.1947 -0.5168 -0.0001 -0.0518 -0.0555 -0.0078 -0.0083 -0.0035 0.0004 10 FE 2px 0.0002 0.0010 -0.0010 -0.0076 0.1943 -0.0750 0.0266 -0.1005 -0.0005 -0.0001 11 FE 2px -0.0002 -0.0005 0.0012 0.0091 0.1105 0.4218 0.0187 0.1060 0.0185 -0.0020 12 FE 2pz 0.0000 0.1477 0.0557 -0.0048 -0.0021 0.0000 0.0140 0.0000 0.0001 0.0010 13 FE 2pz 0.0000 0.9796 0.3693 -0.0338 -0.0153 0.0002 0.1003 0.0001 0.0007 0.0065 14 FE 2pz -0.0005 0.5197 0.1960 -0.0655 -0.0151 0.0012 0.0948 0.0001 -0.0008 -0.0067 15 FE 2pz 0.0053 -0.0179 -0.0078 0.3742 0.1010 -0.0053 -0.6417 -0.0021 0.0171 0.1525 16 FE 2pz -0.0057 -0.0088 -0.0036 0.2293 0.0101 -0.0059 -0.0239 0.0003 0.0009 0.0091 17 FE 3d0 -0.0013 -0.0006 -0.0002 -0.0323 0.0122 0.0003 -0.0855 0.0060 -0.1411 -1.2453 18 FE 3d0 -0.0016 0.0051 0.0020 -0.0261 0.0027 0.0003 -0.0213 0.0017 -0.0460 -0.4111 19 FE 3d0 -0.0040 0.0121 0.0049 -0.3199 -0.0793 0.0049 0.4980 0.0009 -0.0091 -0.0834 20 FE 3d1+ -0.0001 0.0006 -0.0017 0.0055 -0.0749 0.1195 -0.0094 -0.9202 -0.8443 0.0908 21 FE 3d1+ -0.0001 0.0006 -0.0018 0.0046 -0.0303 0.1261 -0.0032 -0.2708 -0.2697 0.0292 22 FE 3d1+ -0.0003 0.0006 -0.0025 0.0112 0.0279 0.4373 0.0073 0.2159 0.0326 -0.0028 23 FE 3d2+ 0.0000 -0.0003 0.0006 -0.0056 0.0953 -0.0951 0.0115 0.8574 -0.8969 0.1054 24 FE 3d2+ -0.0006 -0.0001 0.0003 -0.0052 0.0444 -0.0930 0.0050 0.2447 -0.2801 0.0337 25 FE 3d2+ 0.0002 -0.0007 0.0020 -0.0017 0.0613 0.0228 0.0087 -0.0259 0.0051 -0.0003 26 FE 4f0 0.0003 0.0005 0.0002 0.0013 -0.0003 0.0011 0.0036 0.0002 0.0000 -0.0005 27 FE 4f1+ 0.0000 0.0004 -0.0009 -0.0005 -0.0008 0.0004 0.0003 0.0005 0.0000 0.0000 28 FE 4f2+ 0.0000 0.0002 0.0005 0.0008 -0.0028 -0.0003 -0.0010 0.0006 -0.0001 0.0001 29 FE 4f3+ 0.0001 -0.0002 -0.0005 0.0011 -0.0004 -0.0001 0.0032 0.0000 -0.0001 -0.0007 30 O1 2pz -0.0003 -0.0006 -0.0041 0.1571 0.4111 -0.1281 0.3329 -0.1073 0.0109 -0.0500 31 O1 2pz 0.0005 -0.0005 -0.0040 0.1291 0.3461 -0.0689 0.2728 -0.1076 0.0106 -0.0442 32 O1 2pz -0.0015 0.0028 0.0004 -0.1848 -0.0433 -0.2095 0.3511 -0.0811 -0.0186 -0.0416 33 O23 2pz -0.0015 -0.0054 0.0022 0.3604 -0.5118 0.1059 0.4797 0.1086 -0.0278 -0.0942 34 O23 2pz 0.0001 -0.0045 0.0021 0.2934 -0.4286 0.0506 0.3890 0.1084 -0.0256 -0.0826 35 O23 2pz -0.0033 0.0048 0.0026 -0.3518 -0.1190 0.2156 0.7009 0.0824 0.0044 -0.0867 36 N1 1s -0.0022 0.0029 -0.0005 0.1179 0.0411 0.1090 -0.0945 0.0212 0.0038 0.0073 37 N1 2px 0.0000 -0.0019 0.0002 -0.2874 -0.0910 -0.2646 0.2357 -0.0622 -0.0217 -0.0127 38 N1 2px 0.0008 -0.0016 0.0015 -0.2807 -0.1939 -0.4974 0.2409 -0.1620 -0.0243 -0.0236 39 N1 2py 0.0001 -0.0034 0.0006 -0.4970 -0.1867 -0.4700 0.4038 -0.1059 -0.0084 -0.0253 40 N1 2py 0.0012 -0.0025 0.0016 -0.4790 -0.1570 -0.4405 0.4453 -0.1442 -0.0273 -0.0421 41 N1 2pz 0.0000 -0.0025 0.0006 -0.4039 -0.1492 -0.3859 0.3134 -0.0856 -0.0210 -0.0346 42 N1 2pz 0.0020 -0.0053 0.0000 -0.4378 -0.1647 -0.4709 0.3991 -0.1598 -0.0260 -0.0227 43 N2 1s -0.0010 0.0007 0.0018 0.0551 -0.0155 -0.1127 -0.0537 -0.0213 -0.0026 0.0042 44 N2 2px 0.0004 0.0009 0.0024 0.2682 -0.0805 -0.5573 -0.2667 -0.1233 -0.0130 0.0166 45 N2 2px -0.0001 0.0000 0.0033 0.2560 -0.0982 -0.6475 -0.2916 -0.2070 -0.0272 0.0287 46 N2 2pz -0.0003 -0.0005 -0.0017 -0.1885 0.0632 0.3985 0.1811 0.0860 0.0148 -0.0202 47 N2 2pz 0.0006 -0.0018 -0.0028 -0.2024 0.0591 0.4840 0.2254 0.1604 0.0217 -0.0147 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1796 -0.1375 -0.1045 -0.0348 -0.0266 -0.0019 -0.0002 0.0680 0.0838 0.1356 1 FE 1s -0.0150 -0.0001 -0.0099 0.0006 -0.0058 0.0303 -0.0110 0.1703 -0.0007 0.0029 2 FE 1s -0.0301 -0.0002 -0.0173 -0.0002 0.0020 0.0671 -0.0239 0.3259 -0.0014 0.0053 3 FE 1s -0.0488 -0.0004 -0.0441 0.0069 -0.0725 0.0809 -0.0315 0.6385 -0.0025 0.0118 4 FE 1s 0.4302 0.0060 0.5262 -0.0878 0.9740 0.5820 -0.1529 -4.5553 0.0227 -0.0802 5 FE 1s -6.6812 0.0431 -7.7490 -0.6790 5.6857 -12.5641 4.4070 1.5971 -0.3465 0.0283 6 FE 1s 0.9027 -0.0161 -8.2291 -0.3895 3.3004 -4.2918 1.5017 0.3316 -0.0290 -0.0085 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0008 -0.0028 0.0002 -0.0141 -0.0222 8 FE 2px -0.0003 -0.0185 -0.0001 -0.0065 -0.0002 -0.0058 -0.0202 0.0014 -0.1032 -0.1627 9 FE 2px -0.0001 -0.0128 0.0001 -0.0320 -0.0035 0.0096 0.0271 0.0001 -0.0990 -0.1016 10 FE 2px 0.0042 0.1924 -0.0010 0.6160 0.0643 -0.2143 -0.5886 -0.0090 2.3853 1.6657 11 FE 2px 0.0208 4.1357 -0.0155 2.3843 0.2575 -0.6540 -1.8897 0.0353 0.8786 -2.5122 12 FE 2pz -0.0050 0.0000 -0.0031 0.0001 -0.0003 0.0098 -0.0034 0.0122 -0.0003 0.0000 13 FE 2pz -0.0363 -0.0001 -0.0224 0.0005 -0.0024 0.0722 -0.0252 0.0895 -0.0018 -0.0003 14 FE 2pz 0.0229 -0.0002 0.0174 0.0009 -0.0115 -0.0772 0.0267 0.0338 -0.0020 -0.0003 15 FE 2pz -0.3385 0.0045 -0.2490 0.0055 0.0132 1.3250 -0.4679 -1.4662 0.0652 0.0214 16 FE 2pz 3.3012 -0.0125 5.0779 0.3764 -3.1163 7.5487 -2.6223 -0.5538 0.1029 0.0067 17 FE 3d0 -0.0377 -0.0001 -0.0419 0.0088 -0.0841 0.0655 -0.0243 -0.0201 -0.0005 -0.0005 18 FE 3d0 0.0012 0.0001 -0.0087 0.0038 -0.0473 -0.0140 0.0035 -0.0320 -0.0014 -0.0004 19 FE 3d0 0.5711 -0.0067 0.4859 0.0295 -0.3761 -2.1507 0.7493 0.9193 -0.0215 -0.0255 20 FE 3d1+ -0.0006 -0.0560 -0.0004 0.0573 0.0055 -0.0017 -0.0067 0.0042 -0.0070 -0.0911 21 FE 3d1+ 0.0006 -0.0053 0.0004 0.0464 0.0059 -0.0013 0.0006 -0.0086 -0.0002 0.0481 22 FE 3d1+ -0.0020 -0.6845 0.0030 -0.5183 -0.0610 0.0623 0.1913 -0.0041 0.0657 0.0639 23 FE 3d2+ 0.0002 0.0095 -0.0003 0.0960 0.0095 0.0059 0.0198 -0.0018 -0.0020 0.0666 24 FE 3d2+ -0.0001 -0.0198 0.0000 0.0341 0.0036 0.0031 0.0100 0.0047 -0.0026 0.0091 25 FE 3d2+ 0.0011 0.4670 -0.0036 0.2306 0.0244 -0.1145 -0.3438 0.0076 0.3047 -1.0707 26 FE 4f0 0.0001 0.0000 0.0008 0.0007 0.0029 -0.0008 -0.0001 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0013 -0.0026 -0.0005 -0.0003 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0010 0.0008 0.0018 -0.0003 0.0004 0.0017 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0008 0.0022 0.0002 0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0289 -0.0588 -0.0015 0.0372 0.0813 0.0281 -0.1026 0.0734 0.0535 -0.1192 31 O1 2pz -0.0434 -0.0732 -0.0078 0.0356 0.1289 0.0807 -0.1568 0.0699 0.1431 -0.2829 32 O1 2pz 0.4379 -0.5633 0.3855 -0.6591 -0.8419 -0.5828 1.2588 0.8392 -2.4467 1.1119 33 O23 2pz -0.0577 0.0601 -0.0032 -0.0600 0.1474 0.1444 0.0483 0.1457 -0.0530 0.1253 34 O23 2pz -0.0867 0.0749 -0.0163 -0.0714 0.2413 0.2842 0.0396 0.1354 -0.1411 0.2889 35 O23 2pz 0.8920 0.5406 0.7601 0.8838 -1.4698 -2.1863 -0.3642 1.7328 2.4856 -1.1231 36 N1 1s -0.0505 -0.0114 -0.0336 0.0034 0.0277 0.1029 -0.0481 0.0984 -0.0200 -0.0911 37 N1 2px 0.0060 0.1122 0.0086 -0.3556 -0.1342 0.0187 0.3013 -0.1381 0.3145 -0.0780 38 N1 2px 0.0019 0.0232 0.0086 -1.0479 -0.4541 0.0499 0.9433 -0.6477 1.5212 -0.0437 39 N1 2py 0.0093 -0.0941 0.0136 0.2619 -0.1319 -0.0989 0.1413 -0.2445 -0.1044 0.0306 40 N1 2py 0.0019 -0.2847 0.0090 0.8560 -0.4756 -0.3389 0.3860 -1.1463 -0.1880 0.5894 41 N1 2pz 0.1231 -0.0135 0.1847 -0.1956 0.3031 -0.3548 -0.0799 -0.0780 -0.0731 0.0948 42 N1 2pz 0.0138 -0.0932 0.1778 -0.5267 0.8739 -0.9229 -0.3576 -0.5793 -0.1687 1.0875 43 N2 1s -0.0250 0.0115 -0.0167 -0.0071 0.0125 0.0565 -0.0067 0.0479 0.0211 0.0929 44 N2 2px -0.0066 -0.0249 -0.0094 0.0217 0.0884 0.1507 0.1964 0.1414 0.0676 -0.0054 45 N2 2px -0.0041 -0.2357 -0.0097 0.1211 0.3216 0.4565 0.5622 0.6512 0.5884 0.5135 46 N2 2pz 0.0606 0.0135 0.0898 0.1469 0.1696 -0.0836 0.2370 -0.0356 0.0765 -0.0994 47 N2 2pz 0.0034 0.0955 0.0807 0.3880 0.4803 -0.1526 0.7328 -0.2652 0.1983 -1.0943 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1686 0.2082 0.2646 0.3351 0.3411 0.7406 0.7859 0.9704 1.1987 1.2160 1 FE 1s -0.0453 0.0452 0.0015 0.1496 -0.0260 0.0004 0.0106 -0.0019 -0.0168 0.1218 2 FE 1s -0.1043 0.0537 0.0024 0.2920 -0.0511 -0.0021 -0.0771 -0.0042 -0.0492 0.3303 3 FE 1s -0.0977 0.3219 0.0077 0.5936 -0.1014 0.0166 0.4895 -0.0057 -0.0176 0.2166 4 FE 1s -0.6010 -3.8987 -0.0672 -3.5692 0.6070 -0.1437 -3.6877 0.0370 0.2537 -2.2011 5 FE 1s -27.2841 29.4589 0.1314 -5.8990 1.1768 0.4338 9.9638 0.0753 0.7960 -5.0775 6 FE 1s -2.2296 1.3836 -0.0028 -1.0211 0.1855 -0.0099 -0.2579 -0.0007 -0.0406 0.3637 7 FE 2px -0.0001 0.0002 -0.0093 -0.0057 -0.0327 -0.0261 0.0010 0.0059 -0.0048 -0.0006 8 FE 2px -0.0004 0.0016 -0.0687 -0.0421 -0.2414 -0.1966 0.0075 0.0447 -0.0363 -0.0045 9 FE 2px 0.0015 0.0007 -0.0825 -0.0343 -0.2169 0.1109 -0.0020 -0.0076 0.0812 0.0101 10 FE 2px -0.0166 -0.0211 1.6394 0.7411 4.4610 -0.8263 0.0221 -0.4714 -0.4879 -0.0540 11 FE 2px -0.0114 -0.0085 0.8800 0.3188 1.8210 1.2107 -0.0558 0.0787 0.3802 0.0544 12 FE 2pz -0.0114 0.0121 -0.0002 -0.0245 0.0040 -0.0019 -0.0402 0.0002 0.0009 -0.0060 13 FE 2pz -0.0835 0.0891 -0.0015 -0.1803 0.0292 -0.0140 -0.3031 0.0019 0.0066 -0.0457 14 FE 2pz -0.1573 0.0325 -0.0017 -0.2853 0.0519 0.0055 0.0911 0.0019 0.0227 -0.1690 15 FE 2pz 4.8137 0.7662 0.0685 6.7764 -1.1825 0.0724 1.9201 -0.0568 -0.4926 3.7401 16 FE 2pz 7.4055 -6.6633 -0.0212 2.0218 -0.3885 -0.0232 -0.5527 -0.0149 -0.1083 0.5811 17 FE 3d0 0.0205 0.1177 -0.0011 -0.2008 0.0351 -0.0036 -0.1414 -0.0091 -0.0996 0.6999 18 FE 3d0 -0.0149 0.1553 0.0028 -0.0512 0.0090 0.0074 0.2796 0.0279 0.2746 -1.9482 19 FE 3d0 -2.4641 -8.2356 -0.0908 -2.0963 0.3450 -0.1662 -3.9585 -0.0093 -0.0923 0.4016 20 FE 3d1+ -0.0003 0.0024 -0.1261 0.0062 0.0084 0.2489 -0.0119 -0.3566 -0.7439 -0.1038 21 FE 3d1+ 0.0016 -0.0028 -0.0783 0.0082 0.0933 -0.8097 0.0380 0.7761 1.6695 0.2290 22 FE 3d1+ -0.0187 -0.0108 3.0872 -0.8141 -4.6005 1.6129 -0.0666 -1.3071 -0.5671 -0.1002 23 FE 3d2+ 0.0008 0.0008 -0.1493 0.0018 0.0180 -0.1465 0.0057 -0.7630 0.3261 0.0337 24 FE 3d2+ -0.0002 0.0018 -0.1796 0.0073 -0.0018 0.4861 -0.0194 1.6324 -0.7099 -0.0718 25 FE 3d2+ -0.0155 -0.0366 5.0036 0.0207 0.3449 0.0599 -0.0099 -2.0100 -0.1021 -0.0309 26 FE 4f0 -0.0036 -0.0040 0.0000 -0.0036 0.0000 0.0002 -0.0038 0.0002 0.0031 -0.0176 27 FE 4f1+ 0.0007 -0.0002 0.0014 -0.0011 -0.0063 0.0011 -0.0004 0.0019 0.0095 0.0015 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0015 0.0061 -0.0019 0.0004 -0.0005 -0.0050 -0.0005 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 -0.0006 -0.0003 0.0002 0.0003 -0.0011 0.0098 30 O1 2pz -0.0828 -0.0021 -0.0790 0.1180 -0.1803 -0.0614 0.0128 -0.0812 0.2118 -0.0981 31 O1 2pz -0.2018 -0.0286 -0.2145 0.2604 -0.5673 -0.0441 0.1893 0.0298 0.1951 0.3364 32 O1 2pz 1.9904 -4.2073 -2.2247 -0.3340 -0.2792 -0.6383 -2.2089 0.7448 -0.0536 0.5132 33 O23 2pz -0.1642 -0.0081 0.0834 0.3175 0.1069 0.0612 0.0166 0.0850 -0.1592 -0.2892 34 O23 2pz -0.3945 -0.0664 0.2190 0.7759 0.3850 0.0658 0.3666 -0.0436 -0.3158 0.6152 35 O23 2pz 3.8904 -8.4457 2.1317 -0.5545 0.3851 0.3443 -4.5017 -0.7631 -0.1852 0.9631 36 N1 1s 0.0387 -0.0395 0.0043 -0.0188 0.0829 -0.1333 -0.1495 0.0011 -0.0224 -0.0188 37 N1 2px -0.0163 -0.1293 -0.1313 -0.1114 0.1300 0.0598 0.5680 0.1646 0.1415 0.3060 38 N1 2px 0.0122 -1.2838 -2.2792 0.6090 0.2823 -1.1420 -1.0336 0.4231 0.1099 0.1764 39 N1 2py -0.0258 -0.2295 0.1372 -0.2238 0.0507 0.7584 0.9529 -0.2779 0.2458 0.4913 40 N1 2py 0.0207 -2.2803 2.3789 0.8276 -0.5602 -0.8155 -1.8435 -0.5893 -0.2397 0.2723 41 N1 2pz 0.2402 0.0140 -0.0937 -0.1419 0.1299 0.5237 0.5362 0.1373 0.3856 -0.6263 42 N1 2pz 2.3366 2.0062 -0.9483 0.6129 0.7490 -1.0671 -0.8671 0.1526 -0.1427 0.4636 43 N2 1s 0.0191 -0.0197 -0.0050 -0.0300 -0.0757 0.1229 -0.0830 -0.0002 0.0265 -0.0045 44 N2 2px 0.0161 0.1308 0.0593 0.1402 0.0385 0.6088 -0.5967 -0.1507 0.3854 -0.2140 45 N2 2px -0.0191 1.3006 0.9442 -0.5729 -0.0564 -1.1348 1.1322 -0.2893 -0.0616 -0.1927 46 N2 2pz 0.1188 0.0075 0.0926 -0.0984 -0.0872 -0.4849 0.3025 -0.1346 -0.2746 -0.3668 47 N2 2pz 1.1638 1.0007 0.9873 0.0907 -0.8723 1.0027 -0.5009 -0.1485 0.0740 0.2357 Orbital 31 32 33 Energy 1.2808 1.2928 1.2993 1 FE 1s -0.0097 -0.0668 -0.0126 2 FE 1s -0.0227 -0.1548 -0.0285 3 FE 1s -0.0357 -0.2488 -0.0500 4 FE 1s 0.1564 1.1055 0.2106 5 FE 1s 0.4655 3.1590 0.5478 6 FE 1s 0.1231 0.8147 0.1704 7 FE 2px -0.0028 0.0012 -0.0037 8 FE 2px -0.0213 0.0092 -0.0288 9 FE 2px 0.0314 -0.0154 0.0547 10 FE 2px -0.0384 0.0287 -0.2060 11 FE 2px -0.5892 0.1675 -0.3897 12 FE 2pz -0.0002 -0.0009 -0.0006 13 FE 2pz -0.0012 -0.0075 -0.0044 14 FE 2pz 0.0207 0.1412 0.0290 15 FE 2pz -0.2669 -1.8589 -0.3453 16 FE 2pz -0.2466 -1.6493 -0.3244 17 FE 3d0 -0.0550 -0.3827 -0.0685 18 FE 3d0 0.1537 1.0663 0.1911 19 FE 3d0 -0.2299 -1.5385 -0.3063 20 FE 3d1+ -0.1422 0.0294 0.0018 21 FE 3d1+ 0.4307 -0.0990 0.0931 22 FE 3d1+ -1.6589 0.1735 0.4663 23 FE 3d2+ -0.1398 0.0065 0.0727 24 FE 3d2+ 0.2933 0.0087 -0.2704 25 FE 3d2+ -1.9285 0.2158 0.3451 26 FE 4f0 0.0006 0.0085 0.0009 27 FE 4f1+ 0.0019 0.0007 -0.0029 28 FE 4f2+ 0.0008 -0.0006 -0.0010 29 FE 4f3+ 0.0001 -0.0060 -0.0009 30 O1 2pz -0.0592 0.2030 -0.0915 31 O1 2pz 0.1229 -0.5083 0.2128 32 O1 2pz 0.6175 -0.0375 -0.5862 33 O23 2pz 0.1349 0.3143 0.2048 34 O23 2pz -0.3121 -0.7823 -0.4871 35 O23 2pz -0.6424 -0.1413 0.5899 36 N1 1s 0.0183 0.0254 0.0204 37 N1 2px -1.0961 0.7243 -1.1785 38 N1 2px 1.6453 -0.9336 1.0996 39 N1 2py 1.1077 0.3542 0.1341 40 N1 2py -1.4483 -0.5779 -0.0145 41 N1 2pz -0.7674 -1.2329 0.4234 42 N1 2pz 1.1346 1.8327 -0.1962 43 N2 1s -0.0115 0.0203 -0.0114 44 N2 2px 0.2778 -0.2206 -0.6687 45 N2 2px -0.2391 0.3268 0.7983 46 N2 2pz 0.5021 -0.5341 -0.7990 47 N2 2pz -0.7201 0.9313 0.7765 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1165 -0.7908 -0.7771 -1.0425 -1.0024 -0.1379 -0.0344 -0.0020 0.0110 0.0828 1 FE 2py 0.1580 0.0192 -0.0048 -0.0001 -0.0024 -0.0026 -0.0011 -0.0028 0.0000 0.0142 2 FE 2py 1.0481 0.1373 -0.0340 -0.0008 -0.0175 -0.0187 -0.0077 -0.0205 0.0000 0.1040 3 FE 2py 0.5517 0.0591 -0.0484 0.0053 0.0087 -0.0128 -0.0320 0.0299 -0.0028 0.0980 4 FE 2py 0.0005 -0.1880 -0.0969 0.0153 0.0869 0.1945 0.6223 -0.6487 0.0618 -2.3797 5 FE 2py -0.0014 -0.1665 0.4055 -0.0288 -0.0967 4.1348 2.3491 -2.0569 0.1353 -0.8489 6 FE 3d2- 0.0007 0.0751 0.0963 -0.7999 0.9859 -0.0078 -0.0855 -0.0153 -0.0010 -0.0031 7 FE 3d2- 0.0003 0.0314 0.0975 -0.2228 0.2449 0.0197 -0.0299 -0.0080 -0.0008 -0.0029 8 FE 3d2- 0.0023 0.0656 -0.0148 0.0141 -0.0278 -0.4694 -0.2232 0.3559 -0.0134 0.3130 9 FE 3d1- 0.0013 0.0563 0.1199 0.9792 0.8161 -0.0479 0.0507 -0.0069 0.0016 0.0082 10 FE 3d1- 0.0016 0.0142 0.1304 0.2706 0.2026 -0.0021 0.0428 -0.0012 0.0012 0.0018 11 FE 3d1- 0.0028 -0.0850 0.4291 -0.0681 -0.1857 -0.6853 -0.5175 0.2207 -0.0261 -0.0832 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0010 -0.0006 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0003 -0.0002 0.0009 -0.0009 0.0024 -0.0015 0.0005 -0.0002 14 FE 4f1- -0.0006 0.0007 0.0004 0.0001 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0065 0.7442 0.3122 0.0004 -0.1783 0.1017 -0.0774 0.1574 -0.0101 0.0898 16 O23 2pz -0.0064 0.6339 0.1965 0.0009 -0.1743 0.1275 -0.0821 0.2179 -0.0144 0.2419 17 O23 2pz -0.0016 -0.0324 0.3656 -0.0440 -0.1183 0.9539 1.2753 -1.8046 0.1370 -4.2459 18 N1 1s 0.0026 -0.0671 0.1860 -0.0099 -0.0339 -0.0205 0.0101 -0.0211 0.0010 0.0367 19 N1 2px -0.0019 0.1771 -0.4624 0.0214 0.0990 -0.0928 0.2575 0.0776 -0.4470 0.1012 20 N1 2px -0.0027 0.1390 -0.4360 0.0351 0.1270 -0.2814 0.8339 0.1761 -1.4963 0.1800 21 N1 2py -0.0031 0.2887 -0.7955 0.0497 0.1703 0.0062 -0.0745 0.4239 0.2392 -0.1962 22 N1 2py -0.0049 0.3753 -0.9815 0.0826 0.2889 -0.3012 -0.1332 1.2452 0.8177 -1.2961 23 N1 2pz -0.0027 0.2492 -0.6574 0.0463 0.1369 -0.0219 -0.2945 -0.3303 0.0088 0.1294 24 N1 2pz -0.0036 0.2730 -0.8011 0.0730 0.2414 -0.1597 -0.7868 -1.0935 0.0362 0.3266 25 N2 2py 0.0001 -0.0089 0.0025 0.0063 -0.0005 0.0808 -0.2440 0.1087 -0.2653 -0.1918 26 N2 2py -0.0003 0.0678 -0.1138 0.0109 0.0345 0.0847 -0.7390 0.3511 -0.8859 -0.8283 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1339 0.2642 0.3393 0.7385 0.9714 1.1972 1.2527 1.2815 1.2984 1 FE 2py 0.0223 0.0094 0.0333 -0.0261 -0.0059 -0.0048 0.0002 -0.0022 0.0044 2 FE 2py 0.1635 0.0694 0.2459 -0.1969 -0.0448 -0.0366 0.0018 -0.0170 0.0339 3 FE 2py 0.1007 0.0829 0.2170 0.1126 0.0066 0.0808 -0.0029 0.0238 -0.0629 4 FE 2py -1.6674 -1.6566 -4.5045 -0.8400 0.4856 -0.4718 0.0034 -0.0221 0.2323 5 FE 2py 2.5145 -0.9003 -1.8467 1.2140 -0.0816 0.3815 0.0467 -0.5171 0.5007 6 FE 3d2- 0.0583 -0.1369 0.0165 0.1394 -0.7347 -0.3193 -0.0068 0.1461 0.0493 7 FE 3d2- 0.0077 -0.1743 0.0012 -0.4842 1.6364 0.7194 0.0119 -0.3348 -0.2267 8 FE 3d2- -1.0595 5.0045 0.3098 -0.0663 -2.0167 0.0962 -0.1059 1.9749 -0.0137 9 FE 3d1- 0.0829 0.1162 -0.0085 0.2392 0.3470 -0.7263 0.0087 -0.1395 0.0272 10 FE 3d1- -0.0508 0.0715 -0.0923 -0.8138 -0.7863 1.6860 -0.0290 0.4190 -0.1834 11 FE 3d1- -0.0681 -3.0535 4.6864 1.6312 1.3039 -0.5858 0.0904 -1.7147 -0.1679 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0011 -0.0009 13 FE 4f2- 0.0022 0.0017 0.0067 0.0019 -0.0003 0.0050 -0.0002 -0.0012 -0.0016 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0023 0.0090 0.0000 0.0023 0.0018 15 O23 2pz -0.2094 -0.1419 -0.2757 0.1083 -0.1466 -0.3523 -0.0125 0.1147 -0.2581 16 O23 2pz -0.4904 -0.3761 -0.8826 0.0877 0.0670 -0.3978 0.0292 -0.2482 0.6084 17 O23 2pz 1.9302 -3.7996 -0.5296 0.9411 1.2976 -0.0542 0.0388 -1.2395 -0.8283 18 N1 1s 0.1602 -0.0097 -0.1368 -0.2188 -0.0006 -0.0448 -0.0023 0.0191 -0.0291 19 N1 2px -0.0380 -0.1406 -0.0104 0.7131 0.2737 0.3084 -1.4597 0.9454 -0.1691 20 N1 2px -0.6140 -2.3857 0.4216 -0.7330 0.5871 -0.1813 1.0722 -1.2996 0.0807 21 N1 2py 0.0329 -0.0338 -0.1207 0.8566 0.1487 0.5393 0.8390 0.2931 1.1861 22 N1 2py -0.6654 -0.4844 0.0871 -1.9481 0.2501 -0.0708 -0.6238 -0.0900 -1.3640 23 N1 2pz -0.1715 0.1592 -0.1811 0.8615 -0.2411 0.5446 0.0288 -1.2015 -0.9847 24 N1 2pz -1.8886 1.6786 -1.4664 -1.7852 -0.2493 -0.1557 -0.0628 1.6341 0.7446 25 N2 2py 0.0493 0.1059 -0.0516 -0.1872 -0.1605 0.0025 -0.7401 -0.8000 0.8255 26 N2 2py 0.2005 1.8291 -0.3231 -0.3417 -0.3858 0.1216 0.4859 1.1702 -0.8118 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 107 22u uu 200 uu -0.187887 0.035302 108 22u uu du0 uu -0.061581 0.003792 131 2u2 uu 200 uu -0.060412 0.003650 132 2u2 uu du0 uu 0.145008 0.021027 135 2u2 uu d0u uu -0.059049 0.003487 156 u22 uu du0 uu 0.066252 0.004389 159 u22 uu d0u uu 0.127287 0.016202 173 uuu 22 2uu 00 0.161179 0.025979 197 2uu 2u 2u0 u0 0.100728 0.010146 207 2uu 2u 2u0 0u 0.158642 0.025167 209 2uu 2u 20u 0u -0.057319 0.003285 225 u2u 2u 20u u0 0.072725 0.005289 233 u2u 2u 2u0 0u 0.066083 0.004367 235 u2u 2u 20u 0u 0.114700 0.013156 252 uu2 2u duu u0 -0.070980 0.005038 262 uu2 2u duu 0u -0.113813 0.012953 275 2uu u2 2u0 u0 0.161191 0.025983 277 2uu u2 20u u0 -0.058143 0.003381 285 2uu u2 2u0 0u -0.091244 0.008326 301 u2u u2 2u0 u0 0.067123 0.004505 303 u2u u2 20u u0 0.116333 0.013533 313 u2u u2 20u 0u -0.065961 0.004351 330 uu2 u2 duu u0 -0.114760 0.013170 340 uu2 u2 duu 0u 0.065984 0.004354 554 uuu 20 2uu du -0.068989 0.004760 557 uuu 20 2uu ud -0.080943 0.006552 560 uuu 20 2uu 02 -0.118927 0.014144 569 2u0 uu 220 uu 0.072425 0.005245 617 20u uu 220 uu -0.166425 0.027697 618 20u uu 2du uu 0.053390 0.002850 620 20u uu 2ud uu 0.070872 0.005023 641 udu uu 220 uu -0.103039 0.010617 642 udu uu 2du uu -0.060294 0.003635 644 udu uu 2ud uu -0.085697 0.007344 646 udu uu 202 uu 0.073505 0.005403 666 02u uu 2du uu -0.050078 0.002508 668 02u uu 2ud uu -0.065252 0.004258 670 02u uu 202 uu -0.108215 0.011711 691 uud uu d2u uu -0.068101 0.004638 692 uud uu 2ud uu 0.066622 0.004439 715 u02 uu d2u uu 0.116976 0.013683 739 0u2 uu d2u uu 0.053870 0.002902 743 0u2 uu du2 uu 0.100764 0.010153 758 uuu du 2uu 20 -0.067753 0.004591 770 uuu du 2uu du -0.114162 0.013033 776 uuu du 2uu 02 0.060215 0.003626 782 uuu ud 2uu 20 -0.084603 0.007158 797 uuu ud 2uu ud -0.102093 0.010423 800 uuu ud 2uu 02 0.076140 0.005797 806 uuu 02 2uu 20 -0.123327 0.015210 818 uuu 02 2uu du 0.064267 0.004130 821 uuu 02 2uu ud 0.075024 0.005629 836 2uu u0 2u0 2u -0.102573 0.010521 846 2uu u0 2u0 u2 -0.161876 0.026204 848 2uu u0 20u u2 0.058427 0.003414 864 u2u u0 20u 2u -0.073590 0.005415 872 u2u u0 2u0 u2 -0.067435 0.004547 874 u2u u0 20u u2 -0.116776 0.013637 891 uu2 u0 duu 2u 0.073573 0.005413 901 uu2 u0 duu u2 0.115111 0.013251 914 2uu 0u 2u0 2u -0.165446 0.027372 916 2uu 0u 20u 2u 0.059779 0.003573 924 2uu 0u 2u0 u2 0.093312 0.008707 940 u2u 0u 2u0 2u -0.068877 0.004744 942 u2u 0u 20u 2u -0.119339 0.014242 952 u2u 0u 20u u2 0.067607 0.004571 969 uu2 0u duu 2u 0.118261 0.013986 979 uu2 0u duu u2 -0.066137 0.004374 989 uu0 2u 22u 0u 0.054578 0.002979 1012 u0u 2u 22u u0 -0.077024 0.005933 1015 u0u 2u 22u 0u -0.121457 0.014752 1016 u0u 2u 2u2 0u 0.050292 0.002529 1039 0uu 2u 2u2 u0 -0.069634 0.004849 1041 0uu 2u 22u 0u -0.056639 0.003208 1042 0uu 2u 2u2 0u -0.110190 0.012142 1064 uu0 u2 22u u0 0.055977 0.003133 1090 u0u u2 22u u0 -0.122991 0.015127 1091 u0u u2 2u2 u0 0.051462 0.002648 1093 u0u u2 22u 0u 0.070023 0.004903 1116 0uu u2 22u u0 -0.057379 0.003292 1117 0uu u2 2u2 u0 -0.111718 0.012481 1120 0uu u2 2u2 0u 0.063697 0.004057 1152 uuu uu 2dd uu -0.052592 0.002766 1195 uuu 00 2uu 22 0.168078 0.028250 1202 0u0 uu 222 uu 0.057324 0.003286 1206 00u uu 222 uu -0.138439 0.019165 1213 uu0 u0 22u u2 -0.055831 0.003117 1216 u0u u0 22u 2u 0.077826 0.006057 1219 u0u u0 22u u2 0.123614 0.015280 1220 u0u u0 2u2 u2 -0.051397 0.002642 1223 0uu u0 2u2 2u 0.070534 0.004975 1225 0uu u0 22u u2 0.057542 0.003311 1226 0uu u0 2u2 u2 0.112071 0.012560 1228 uu0 0u 22u 2u -0.056534 0.003196 1234 u0u 0u 22u 2u 0.126574 0.016021 1235 u0u 0u 2u2 2u -0.052256 0.002731 1237 u0u 0u 22u u2 -0.071432 0.005103 1240 0uu 0u 22u 2u 0.058864 0.003465 1241 0uu 0u 2u2 2u 0.114471 0.013104 1244 0uu 0u 2u2 u2 -0.064800 0.004199 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 7589.3717865.21 Integral section 0.00 0.00 Orbital transfm. 0.43 0.60 3-part. density 33.35 35.31 Integral section 0.25 1.60 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .14E+07 .18E+07 .18E+07 .20E+07 CPU sec: 142.3 130.6 139.1 127.1 539.1 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .10E+06 .30E+04 .58E+05 .45E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 9.1 6.7 .29E+03 7.3 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .26E+07 .12E+07 .21E+07 .10E+07 CPU sec: 142.7 128.8 136.3 128.1 535.8 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .26E+06 .38E+04 .15E+05 .74E+04 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.0 2.7 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.0 2.7 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .80E+05 .14E+04 .74E+04 .19E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.1 2.0 2.4 2.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.0 1.9 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.0 1.9 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 285.4 259.7 275.8 255.5 1076.4 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.011989-0.049292-0.065806-0.219546-0.121979-0.101921-0.178044-0.584697-1.309296 0.010855 2 0.011976-0.049464-0.066335-0.219413-0.122188-0.102224-0.178228-0.585013-1.310890 0.002247 3 0.011973-0.049444-0.066359-0.219451-0.122162-0.102239-0.178230-0.584979-1.310889 0.000564 4 0.011975-0.049428-0.066344-0.219467-0.122152-0.102242-0.178219-0.584959-1.310836 0.000264 5 0.011983-0.049349-0.066268-0.219555-0.122106-0.102259-0.178160-0.584856-1.310571 0.004358 6 0.011974-0.049433-0.066349-0.219463-0.122155-0.102241-0.178222-0.584965-1.310853 0.000009 7 0.011974-0.049433-0.066349-0.219463-0.122155-0.102241-0.178222-0.584965-1.310853 0.000002 8 0.011974-0.049433-0.066349-0.219463-0.122155-0.102241-0.178222-0.584965-1.310853 0.000003 9 0.011974-0.049433-0.066349-0.219463-0.122155-0.102241-0.178222-0.584965-1.310853 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00261374 0.00386192 0.00195362 0.00354473 0.01197401 VJTIP -0.00016011 -0.00004342 -0.00008937 -0.00003136 -0.00032425 VJTIM -0.00754925 -0.01704311 -0.00757904 -0.01693720 -0.04910860 ATVX -0.02387277 -0.00963190 -0.02338029 -0.00946377 -0.06634874 AIVX -0.04896599 -0.03897284 -0.09263795 -0.03888622 -0.21946300 VJAIP -0.02111458 -0.01640999 -0.01543152 -0.01495683 -0.06791293 VJAIM -0.01695585 -0.01346942 -0.01167405 -0.01214306 -0.05424237 BVATP -0.00648358 -0.00220312 -0.00626192 -0.00218984 -0.01713846 BVATM -0.01666792 -0.02580046 -0.01683656 -0.02579713 -0.08510207 BJATP -0.02548958 -0.01491944 -0.02887010 -0.01465787 -0.08393699 BJATM -0.02890133 -0.01651961 -0.03250925 -0.01635446 -0.09428465 BJAIP -0.16318969 -0.09358699 -0.09040855 -0.04975098 -0.39693621 BJAIM -0.03389463 -0.04751740 -0.05447482 -0.05214168 -0.18802853 Summed: -0.39063154 -0.29225577 -0.37819983 -0.24976566 -1.31085280 Reference energy: -303.4850387483 E2 (Non-variational): -1.3108528022 Shift correction: -0.0205304078 E2 (Variational): -1.3313832100 Total energy: -304.8164219583 Residual norm: 0.0000000350 Reference weight: 0.72467 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1685892651 One Inactive Excited: -0.3857106383 Two Inactive Excited: -0.7565528988 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.02496091 0.00006375 -0.00001206 0.00000000 VJTU 1 Mu1.0002 In1.004 0.04365146 -0.00004442 0.00001504 0.00000000 VJTU 1 Mu1.0003 In1.004 0.04613534 0.00006046 -0.00002376 0.00000000 VJTU 1 Mu1.0004 In1.004 0.05063679 0.00003107 -0.00001485 0.00000000 VJTU 1 Mu1.0005 In1.004 0.05875370 0.00000493 -0.00000670 0.00000000 VJTU 1 Mu1.0006 In1.004 0.06614971 -0.00003824 0.00002033 0.00000000 VJTU 1 Mu1.0007 In1.004 0.07928125 -0.00003067 0.00002056 0.00000000 VJTU 1 Mu1.0008 In1.004 0.08147999 -0.00000142 0.00001693 0.00000000 VJTU 1 Mu1.0009 In1.004 0.08423382 0.00001997 -0.00001113 0.00000000 VJTU 1 Mu1.0010 In1.004 0.09433584 0.00002568 -0.00000952 0.00000000 VJTU 1 Mu1.0011 In1.004 0.09823573 0.00008711 -0.00005119 0.00000000 VJTU 1 Mu1.0012 In1.004 0.11018431 -0.00004033 0.00002129 0.00000000 VJTU 1 Mu1.0013 In1.004 0.11879231 0.00018065 -0.00011988 -0.00000002 VJTU 1 Mu1.0014 In1.004 0.12798294 -0.00011353 0.00007769 -0.00000001 VJTU 1 Mu1.0015 In1.004 0.15028592 -0.00002574 0.00002457 0.00000000 VJTU 1 Mu1.0016 In1.004 0.15957801 -0.00002435 0.00001627 0.00000000 VJTU 1 Mu1.0017 In1.004 0.16208626 0.00020969 -0.00018343 -0.00000004 VJTU 1 Mu1.0018 In1.004 0.18558098 -0.00016802 0.00014308 -0.00000002 VJTU 1 Mu1.0019 In1.004 0.19574678 0.00002165 -0.00001502 0.00000000 VJTU 1 Mu1.0020 In1.004 0.20894992 -0.00001380 0.00001416 0.00000000 VJTU 1 Mu1.0021 In1.004 0.21367160 -0.00005615 0.00005663 0.00000000 VJTU 1 Mu1.0022 In1.004 0.22227430 0.00002534 -0.00001752 0.00000000 VJTU 1 Mu1.0023 In1.004 0.22620014 -0.00008636 0.00010932 -0.00000001 VJTU 1 Mu1.0024 In1.004 0.23174482 0.00022110 -0.00025100 -0.00000006 VJTU 1 Mu1.0025 In1.004 0.23771696 -0.00003179 0.00006283 0.00000000 VJTU 1 Mu1.0026 In1.004 0.24022370 -0.00010583 0.00013079 -0.00000001 VJTU 1 Mu1.0027 In1.004 0.24834572 0.00026432 -0.00031915 -0.00000008 VJTU 1 Mu1.0028 In1.004 0.25123396 -0.00049342 0.00057804 -0.00000029 VJTU 1 Mu1.0029 In1.004 0.25356327 -0.00004679 0.00004901 0.00000000 VJTU 1 Mu1.0030 In1.004 0.25943420 0.00011772 -0.00013521 -0.00000002 VJTU 1 Mu1.0031 In1.004 0.26321733 -0.00049891 0.00059565 -0.00000030 VJTU 1 Mu1.0032 In1.004 0.26548902 0.00005658 -0.00007421 0.00000000 VJTU 1 Mu1.0033 In1.004 0.26893943 0.00042010 -0.00053333 -0.00000022 VJTU 1 Mu1.0034 In1.004 0.26937199 -0.00017898 0.00023539 -0.00000004 VJTU 1 Mu1.0035 In1.004 0.27129812 -0.00016283 0.00020078 -0.00000003 VJTU 1 Mu1.0036 In1.004 0.27349695 -0.00002913 0.00004243 0.00000000 VJTU 1 Mu1.0037 In1.004 0.27587206 0.00012336 -0.00015693 -0.00000002 VJTU 1 Mu1.0038 In1.004 0.27814602 0.00035851 -0.00043981 -0.00000016 VJTU 1 Mu1.0039 In1.004 0.28112853 -0.00031302 0.00035144 -0.00000011 VJTU 1 Mu1.0040 In1.004 0.28159325 -0.00030906 0.00034984 -0.00000011 VJTU 1 Mu1.0041 In1.004 0.28388421 -0.00029237 0.00033067 -0.00000010 VJTU 1 Mu1.0042 In1.004 0.28509235 0.00010695 -0.00012524 -0.00000001 VJTU 1 Mu1.0043 In1.004 0.28731220 0.00012791 -0.00015851 -0.00000002 VJTU 1 Mu1.0044 In1.004 0.29059324 -0.00037951 0.00051496 -0.00000020 VJTU 1 Mu1.0045 In1.004 0.29151066 0.00006964 -0.00010423 -0.00000001 VJTU 1 Mu1.0046 In1.004 0.29242420 -0.00012458 0.00015562 -0.00000002 VJTU 1 Mu1.0047 In1.004 0.29373162 0.00053674 -0.00065311 -0.00000035 VJTU 1 Mu1.0048 In1.004 0.29597633 -0.00024960 0.00032080 -0.00000008 VJTU 1 Mu1.0049 In1.004 0.29663693 -0.00024684 0.00034482 -0.00000009 VJTU 1 Mu1.0050 In1.004 0.29840714 -0.00010969 0.00014376 -0.00000002 VJTU 1 Mu1.0051 In1.004 0.29986617 -0.00021792 0.00032083 -0.00000007 VJTU 1 Mu1.0001 In1.005 -0.00039874 -0.00001762 -0.00000007 0.00000000 VJTU 1 Mu1.0002 In1.005 0.01829180 -0.00000927 -0.00000003 0.00000000 VJTU 1 Mu1.0003 In1.005 0.02077569 0.00004957 -0.00000332 0.00000000 VJTU 1 Mu1.0004 In1.005 0.02527714 -0.00000113 0.00000915 0.00000000 VJTU 1 Mu1.0005 In1.005 0.03339405 0.00015970 -0.00003047 0.00000000 VJTU 1 Mu1.0006 In1.005 0.04079006 0.00002946 -0.00001659 0.00000000 VJTU 1 Mu1.0007 In1.005 0.05392159 -0.00000581 -0.00001281 0.00000000 VJTU 1 Mu1.0008 In1.005 0.05612034 -0.00009513 -0.00000740 0.00000000 VJTU 1 Mu1.0009 In1.005 0.05887417 -0.00000699 0.00000186 0.00000000 VJTU 1 Mu1.0010 In1.005 0.06897619 -0.00007329 0.00003173 0.00000000 VJTU 1 Mu1.0011 In1.005 0.07287608 -0.00007673 0.00003760 0.00000000 VJTU 1 Mu1.0012 In1.005 0.08482466 0.00000474 0.00000244 0.00000000 VJTU 1 Mu1.0013 In1.005 0.09343266 0.00004375 -0.00003466 0.00000000 VJTU 1 Mu1.0014 In1.005 0.10262328 0.00009727 -0.00004441 0.00000000 VJTU 1 Mu1.0015 In1.005 0.12492626 -0.00004734 0.00003245 0.00000000 VJTU 1 Mu1.0016 In1.005 0.13421835 -0.00002443 0.00001426 0.00000000 VJTU 1 Mu1.0017 In1.005 0.13672661 -0.00000685 0.00000288 0.00000000 VJTU 1 Mu1.0018 In1.005 0.16022133 0.00008278 -0.00006338 -0.00000001 VJTU 1 Mu1.0019 In1.005 0.17038713 -0.00000867 0.00000518 0.00000000 VJTU 1 Mu1.0020 In1.005 0.18359026 -0.00002446 0.00001920 0.00000000 VJTU 1 Mu1.0021 In1.005 0.18831194 0.00019593 -0.00019541 -0.00000004 VJTU 1 Mu1.0022 In1.005 0.19691464 -0.00001289 0.00000713 0.00000000 VJTU 1 Mu1.0023 In1.005 0.20084048 0.00029140 -0.00031360 -0.00000009 VJTU 1 Mu1.0024 In1.005 0.20638517 -0.00044218 0.00048755 -0.00000022 VJTU 1 Mu1.0025 In1.005 0.21235730 -0.00008220 0.00008533 -0.00000001 VJTU 1 Mu1.0026 In1.005 0.21486405 0.00014015 -0.00016764 -0.00000002 VJTU 1 Mu1.0027 In1.005 0.22298607 -0.00063992 0.00072723 -0.00000047 VJTU 1 Mu1.0028 In1.005 0.22587430 0.00076257 -0.00087163 -0.00000066 VJTU 1 Mu1.0029 In1.005 0.22820361 0.00051521 -0.00057827 -0.00000030 VJTU 1 Mu1.0030 In1.005 0.23407454 -0.00008183 0.00010342 -0.00000001 VJTU 1 Mu1.0031 In1.005 0.23785768 0.00088005 -0.00103475 -0.00000091 VJTU 1 Mu1.0032 In1.005 0.24012936 0.00008070 -0.00009930 -0.00000001 VJTU 1 Mu1.0033 In1.005 0.24357978 -0.00066265 0.00079061 -0.00000052 VJTU 1 Mu1.0034 In1.005 0.24401233 -0.00044223 0.00053546 -0.00000024 VJTU 1 Mu1.0035 In1.005 0.24593847 0.00084027 -0.00100860 -0.00000085 VJTU 1 Mu1.0036 In1.005 0.24813730 -0.00035177 0.00042375 -0.00000015 VJTU 1 Mu1.0037 In1.005 0.25051241 0.00029256 -0.00036415 -0.00000011 VJTU 1 Mu1.0038 In1.005 0.25278637 0.00023427 -0.00030597 -0.00000007 VJTU 1 Mu1.0039 In1.005 0.25576888 0.00023905 -0.00027344 -0.00000007 VJTU 1 Mu1.0040 In1.005 0.25623359 0.00013751 -0.00015311 -0.00000002 VJTU 1 Mu1.0041 In1.005 0.25852455 0.00011036 -0.00012306 -0.00000001 VJTU 1 Mu1.0042 In1.005 0.25973269 -0.00014778 0.00016676 -0.00000002 VJTU 1 Mu1.0043 In1.005 0.26195255 -0.00010741 0.00013239 -0.00000001 VJTU 1 Mu1.0044 In1.005 0.26523358 -0.00017024 0.00021745 -0.00000004 VJTU 1 Mu1.0045 In1.005 0.26615101 0.00087954 -0.00108450 -0.00000095 VJTU 1 Mu1.0046 In1.005 0.26706455 0.00002680 -0.00002844 0.00000000 VJTU 1 Mu1.0047 In1.005 0.26837197 0.00011098 -0.00021049 -0.00000002 VJTU 1 Mu1.0048 In1.005 0.27061668 -0.00048806 0.00064227 -0.00000031 VJTU 1 Mu1.0049 In1.005 0.27127728 -0.00016208 0.00018936 -0.00000003 VJTU 1 Mu1.0050 In1.005 0.27304748 0.00012489 -0.00013749 -0.00000002 VJTU 1 Mu1.0051 In1.005 0.27450651 0.00017140 -0.00023448 -0.00000004 VJTU 1 Mu1.0052 In1.005 0.27633480 0.00061289 -0.00081599 -0.00000050 VJTU 1 Mu1.0053 In1.005 0.27911337 -0.00012164 0.00017032 -0.00000002 VJTU 1 Mu1.0054 In1.005 0.27987808 -0.00002829 0.00003391 0.00000000 VJTU 1 Mu1.0055 In1.005 0.28062698 0.00035166 -0.00045079 -0.00000016 VJTU 1 Mu1.0056 In1.005 0.28232306 -0.00052135 0.00068688 -0.00000036 VJTU 1 Mu1.0057 In1.005 0.28371108 -0.00027560 0.00031860 -0.00000009 VJTU 1 Mu1.0058 In1.005 0.28437999 -0.00005896 0.00003637 0.00000000 VJTU 1 Mu1.0059 In1.005 0.28498802 -0.00017071 0.00034418 -0.00000006 VJTU 1 Mu1.0060 In1.005 0.28661648 0.00029320 -0.00029698 -0.00000009 VJTU 1 Mu1.0061 In1.005 0.28849930 0.00004097 -0.00000317 0.00000000 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0.00000000 VJTU 2 Mu2.0011 In2.002 0.10002533 0.00007241 -0.00003530 0.00000000 VJTU 2 Mu2.0012 In2.002 0.10531121 -0.00003248 0.00000490 0.00000000 VJTU 2 Mu2.0013 In2.002 0.12391705 0.00001940 -0.00000248 0.00000000 VJTU 2 Mu2.0014 In2.002 0.12816636 -0.00004091 0.00004213 0.00000000 VJTU 2 Mu2.0015 In2.002 0.13159211 0.00013190 -0.00009308 -0.00000001 VJTU 2 Mu2.0016 In2.002 0.14020041 0.00005516 -0.00005546 0.00000000 VJTU 2 Mu2.0017 In2.002 0.14825295 -0.00008932 0.00009446 -0.00000001 VJTU 2 Mu2.0018 In2.002 0.14965101 -0.00011549 0.00015251 -0.00000002 VJTU 2 Mu2.0019 In2.002 0.15967439 0.00001104 -0.00002070 0.00000000 VJTU 2 Mu2.0020 In2.002 0.16447195 0.00002033 -0.00001525 0.00000000 VJTU 2 Mu2.0021 In2.002 0.18599004 0.00016676 -0.00016910 -0.00000003 VJTU 2 Mu2.0022 In2.002 0.18853891 -0.00005295 0.00006744 0.00000000 VJTU 2 Mu2.0023 In2.002 0.19556898 0.00000790 -0.00001993 0.00000000 VJTU 2 Mu2.0024 In2.002 0.20129842 0.00021376 -0.00020778 -0.00000004 VJTU 2 Mu2.0025 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0.00008709 -0.00007528 -0.00000001 VJTU 2 Mu2.0040 In2.002 0.26606416 0.00069196 -0.00086476 -0.00000060 VJTU 2 Mu2.0041 In2.002 0.26927464 0.00001356 -0.00000156 0.00000000 VJTU 2 Mu2.0042 In2.002 0.27206522 -0.00029038 0.00036582 -0.00000011 VJTU 2 Mu2.0043 In2.002 0.27310016 0.00197712 -0.00251700 -0.00000498 VJTU 2 Mu2.0044 In2.002 0.27514429 0.00059326 -0.00077211 -0.00000046 VJTU 2 Mu2.0045 In2.002 0.27644021 0.00018748 -0.00021827 -0.00000004 VJTU 2 Mu2.0046 In2.002 0.27844170 -0.00278003 0.00358583 -0.00000997 VJTU 2 Mu2.0047 In2.002 0.27951946 0.00090159 -0.00115430 -0.00000104 VJTU 2 Mu2.0048 In2.002 0.28173401 -0.00116285 0.00148208 -0.00000172 VJTU 2 Mu2.0049 In2.002 0.28327869 -0.00125225 0.00164191 -0.00000206 VJTU 2 Mu2.0050 In2.002 0.28449847 0.00190788 -0.00240074 -0.00000458 VJTU 2 Mu2.0051 In2.002 0.28666912 0.00179947 -0.00222976 -0.00000401 VJTU 2 Mu2.0052 In2.002 0.28755884 0.00074354 -0.00093403 -0.00000069 VJTU 2 Mu2.0053 In2.002 0.28846103 0.00112878 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0.00000005 VJTU 2 Mu2.0006 In2.003 -0.55811646 0.00048614 0.00036451 0.00000018 VJTU 2 Mu2.0007 In2.003 -0.55345334 0.00037091 0.00079188 0.00000029 VJTU 2 Mu2.0008 In2.003 -0.54933089 -0.00008530 -0.00001146 0.00000000 VJTU 2 Mu2.0009 In2.003 -0.54528302 0.00050912 0.00075223 0.00000038 VJTU 2 Mu2.0010 In2.003 -0.52788408 0.00020266 -0.00000265 0.00000000 VJTU 2 Mu2.0011 In2.003 -0.52644471 -0.00013839 -0.00013837 0.00000002 VJTU 2 Mu2.0012 In2.003 -0.52115884 0.00013040 0.00002424 0.00000000 VJTU 2 Mu2.0013 In2.003 -0.50255300 -0.00022663 -0.00032976 0.00000007 VJTU 2 Mu2.0014 In2.003 -0.49830369 0.00005108 0.00004082 0.00000000 VJTU 2 Mu2.0015 In2.003 -0.49487794 -0.00040940 -0.00041331 0.00000017 VJTU 2 Mu2.0016 In2.003 -0.48626964 -0.00019506 -0.00018982 0.00000004 VJTU 2 Mu2.0017 In2.003 -0.47821710 0.00025016 0.00022653 0.00000006 VJTU 2 Mu2.0018 In2.003 -0.47681903 0.00037158 0.00038715 0.00000014 VJTU 2 Mu2.0019 In2.003 -0.46679566 -0.00000351 -0.00000002 0.00000000 VJTU 2 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0.00367138 0.00454207 0.00001668 VJTU 2 Mu2.0121 In2.005 -0.42543494 -0.00021358 -0.00025726 0.00000005 VJTU 2 Mu2.0122 In2.005 -0.42287754 0.00151987 0.00184661 0.00000281 VJTU 2 Mu2.0123 In2.005 -0.42209587 0.00652559 0.00809495 0.00005282 VJTU 2 Mu2.0124 In2.005 -0.42076063 0.00108593 0.00132058 0.00000143 VJTU 2 Mu2.0125 In2.005 -0.41969005 -0.00196127 -0.00245456 0.00000481 VJTU 2 Mu2.0126 In2.005 -0.41903000 0.00015041 0.00024889 0.00000004 VJTU 2 Mu2.0127 In2.005 -0.41638844 0.00163972 0.00200639 0.00000329 VJTU 2 Mu2.0128 In2.005 -0.41525399 0.00078745 0.00090494 0.00000071 VJTU 2 Mu2.0129 In2.005 -0.41406963 -0.00583163 -0.00728866 0.00004250 VJTU 2 Mu2.0130 In2.005 -0.41137195 0.00466976 0.00582827 0.00002722 VJTU 2 Mu2.0131 In2.005 -0.40916339 0.00586368 0.00733392 0.00004300 VJTU 2 Mu2.0132 In2.005 -0.40709900 -0.00283467 -0.00359181 0.00001018 VJTU 2 Mu2.0133 In2.005 -0.40566669 0.00448435 0.00561330 0.00002517 VJTU 2 Mu2.0134 In2.005 -0.40163099 0.00174200 0.00208630 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0.00001761 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.49049374 -0.00009785 -0.00012843 0.00000001 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.43753715 -0.00002075 -0.00002523 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.43245120 0.00007838 0.00011612 0.00000001 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.41645401 -0.00003708 -0.00003528 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.38062493 -0.00004024 -0.00006440 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.20142071 -0.00009155 0.00007344 -0.00000001 VJTIM 1 Mu1.0002 In2.006 In2.002 0.20382604 0.00041735 -0.00035724 -0.00000015 VJTIM 1 Mu1.0003 In2.006 In2.002 0.21924537 -0.00037227 0.00030033 -0.00000011 VJTIM 1 Mu1.0004 In2.006 In2.002 0.22171906 -0.00011308 0.00009835 -0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.002 0.27467565 -0.00012410 0.00013205 -0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.002 0.27976160 -0.00066863 0.00071122 -0.00000048 VJTIM 1 Mu1.0007 In2.006 In2.002 0.29575879 0.00033068 -0.00035668 -0.00000012 VJTIM 1 Mu1.0001 In2.006 In2.003 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0.00007064 0.00000000 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.37350828 0.00009959 0.00010027 0.00000001 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.37103459 -0.00006851 -0.00010853 0.00000001 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.31807800 0.00013801 0.00009224 0.00000001 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.31299205 -0.00040298 -0.00016468 0.00000007 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.29699486 -0.00071532 -0.00032676 0.00000023 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.26116578 0.00091613 0.00040750 0.00000037 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.39862348 0.00007481 -0.00007821 -0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.39621815 0.00009509 0.00007765 0.00000001 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.38079882 -0.00004016 -0.00001656 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.37832513 -0.00021940 -0.00023682 0.00000005 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.32536854 -0.00008303 0.00001120 0.00000000 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.32028259 0.00058747 0.00010262 0.00000006 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.30428540 0.00093828 0.00022404 0.00000021 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.26845632 -0.00128970 -0.00039405 0.00000051 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.49078481 -0.00018436 -0.00008308 0.00000002 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.48837948 -0.00014710 -0.00011725 0.00000002 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.47296015 -0.00011175 -0.00009065 0.00000001 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.47048646 0.00024474 0.00025979 0.00000006 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.41752987 -0.00055373 -0.00027518 0.00000015 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.41244392 -0.00144126 -0.00030741 0.00000044 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.39644673 0.00036801 0.00011586 0.00000004 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.36061765 0.00030131 0.00019013 0.00000006 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.42439817 -0.00006314 -0.00005436 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.42199285 0.00000696 -0.00003861 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.40657352 0.00003424 0.00001077 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.40409982 -0.00000735 -0.00001906 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.35114323 0.00002102 0.00001642 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.34605729 -0.00013702 -0.00008098 0.00000001 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.33006010 -0.00018579 -0.00007138 0.00000001 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.29423102 0.00027153 0.00013338 0.00000004 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.51655950 0.00093992 0.00083929 0.00000079 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.51415417 -0.00017490 -0.00012105 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.49873484 -0.00014100 -0.00000293 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.49626115 0.00080955 0.00090999 0.00000074 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.44330456 -0.00026780 -0.00016320 0.00000004 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.43821861 0.00106705 0.00054180 0.00000058 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.42222142 0.00158865 0.00070124 0.00000111 VJTIM 1 Mu1.0008 In3.007 In3.005 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1 Mu1.0005 In4.003 In4.002 -0.41381048 -0.00009402 -0.00010930 0.00000001 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.40872454 0.00003141 0.00002570 0.00000000 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.39272735 0.00007148 0.00009248 0.00000001 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.35689827 0.00001488 0.00002214 0.00000000 VJTIM 2 Mu2.0005 In2.001 In1.002 4.20205546 -0.10500221 0.02508913 -0.00263441 VJTIM 2 Mu2.0001 In2.002 In1.008 0.28132333 -0.00000834 0.00001573 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.29919538 -0.00003394 0.00003466 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.25631012 -0.00017753 0.00019259 -0.00000003 VJTIM 2 Mu2.0002 In2.002 In1.009 0.27418218 0.00006382 -0.00006506 0.00000000 VJTIM 2 Mu2.0003 In2.002 In1.009 0.28592283 0.00026789 -0.00030198 -0.00000008 VJTIM 2 Mu2.0004 In2.002 In1.009 0.29118396 -0.00000609 -0.00000338 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.010 0.20660927 -0.00030859 0.00031214 -0.00000010 VJTIM 2 Mu2.0002 In2.002 In1.010 0.22448132 -0.00017484 0.00016867 -0.00000003 VJTIM 2 Mu2.0003 In2.002 In1.010 0.23622197 0.00007408 -0.00012046 -0.00000001 VJTIM 2 Mu2.0004 In2.002 In1.010 0.24148310 0.00009282 -0.00008076 -0.00000001 VJTIM 2 Mu2.0005 In2.002 In1.010 0.25104643 -0.00236557 0.00263506 -0.00000623 VJTIM 2 Mu2.0006 In2.002 In1.010 0.26204599 0.00024233 -0.00026514 -0.00000006 VJTIM 2 Mu2.0007 In2.002 In1.010 0.26715939 0.00081440 -0.00094353 -0.00000077 VJTIM 2 Mu2.0008 In2.002 In1.010 0.29295884 -0.00035634 0.00041697 -0.00000015 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.19895251 -0.00013277 -0.00014370 0.00000002 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.18108046 -0.00051018 -0.00042147 0.00000022 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.16933980 -0.00001673 -0.00003960 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.16407867 0.00050031 0.00034130 0.00000017 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.15451534 -0.00162235 -0.00129716 0.00000210 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.14351578 0.00139206 0.00105054 0.00000146 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.13840238 -0.00130000 -0.00088004 0.00000114 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.11260293 0.00278034 0.00173363 0.00000482 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.09180970 0.00001183 0.00001223 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.08514443 -0.00011387 -0.00007307 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.06380248 -0.00002191 -0.00001040 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.05789286 -0.00038067 -0.00013639 0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.26065951 -0.00069332 -0.00081567 0.00000057 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.24278745 -0.00101230 -0.00112141 0.00000114 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.23104680 -0.00093302 -0.00097167 0.00000091 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.22578567 -0.00017219 -0.00017994 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.21622234 -0.00350670 -0.00369692 0.00001296 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.20522278 -0.00011538 -0.00010850 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.20010938 0.00113911 0.00115826 0.00000132 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.17430993 -0.00092904 -0.00083677 0.00000078 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.15351670 -0.00138707 -0.00099275 0.00000138 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.14685143 0.00204101 0.00146192 0.00000298 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.12550948 -0.00084350 -0.00049741 0.00000042 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.11959986 -0.00435093 -0.00270393 0.00001176 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.34514672 0.00000348 0.00002428 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.32727467 0.00019824 0.00018185 0.00000004 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.31553401 0.00007572 0.00007741 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.31027288 -0.00021632 -0.00015690 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.30070955 0.00028204 0.00034854 0.00000010 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.28970999 -0.00044394 -0.00049624 0.00000022 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.28459659 -0.00003469 -0.00008214 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.25879714 -0.00030635 -0.00041104 0.00000013 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.23800391 -0.00015845 -0.00015086 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.23133864 0.00011117 0.00014751 0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.20999669 -0.00009076 -0.00005335 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.20408707 -0.00043310 -0.00033548 0.00000015 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.37015992 0.00032169 0.00045054 0.00000014 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.35228787 0.00140963 0.00155614 0.00000219 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.34054721 -0.00034547 -0.00031785 0.00000011 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.33528608 -0.00008950 -0.00008889 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.32572276 0.00458410 0.00514788 0.00002360 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.31472319 -0.00049513 -0.00052762 0.00000026 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.30960980 -0.00136850 -0.00150607 0.00000206 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.28381035 0.00051948 0.00054354 0.00000028 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.26301712 -0.00088694 -0.00074209 0.00000066 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.25635184 0.00052054 0.00019438 0.00000010 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.23500989 -0.00070231 -0.00020893 0.00000015 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.22910027 -0.00399664 -0.00313141 0.00001252 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.41986078 0.00085332 0.00116424 0.00000099 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.40198873 0.00254720 0.00290457 0.00000740 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.39024807 0.00001321 0.00013023 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.38498694 -0.00011759 -0.00003232 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.37542361 0.00738993 0.00876710 0.00006479 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.36442405 -0.00056265 -0.00059599 0.00000034 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.35931065 -0.00218732 -0.00262940 0.00000575 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.33351120 0.00097358 0.00115543 0.00000112 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.31271797 0.00055469 0.00053322 0.00000030 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.30605270 -0.00155795 -0.00148864 0.00000232 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.28471075 0.00100579 0.00081127 0.00000082 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.27880113 0.00201168 0.00176400 0.00000355 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26708007 0.00006730 -0.00008146 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.004 0.28495212 -0.00001080 0.00003134 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.004 0.29669278 -0.00041438 0.00047547 -0.00000020 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24172042 -0.00008327 0.00011060 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25959247 0.00003417 -0.00007149 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.005 0.27133313 0.00033243 -0.00041517 -0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.005 0.27659425 0.00005869 -0.00007994 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.005 0.28615758 0.00005739 -0.00000431 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.005 0.29715715 -0.00017195 0.00015651 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31628067 -0.00000669 0.00000981 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.29840862 0.00052767 0.00053184 0.00000028 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.28666796 -0.00048904 -0.00058788 0.00000029 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.28140683 -0.00073327 -0.00069440 0.00000051 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.27184351 -0.00013723 -0.00007242 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.26084394 -0.00127266 -0.00128287 0.00000163 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.25573055 -0.00128115 -0.00123603 0.00000158 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.22993110 0.00233541 0.00223354 0.00000522 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.20913787 -0.00002872 -0.00003661 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.20247259 0.00038219 0.00036891 0.00000014 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.18113064 -0.00012102 -0.00012368 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.17522102 -0.00039964 -0.00033865 0.00000014 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37798767 0.00028310 0.00034044 0.00000010 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.36011562 0.00086537 0.00106795 0.00000092 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.34837496 -0.00112791 -0.00136173 0.00000154 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.34311383 0.00088205 0.00099132 0.00000087 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.33355050 -0.00184891 -0.00227398 0.00000420 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.32255094 0.00073292 0.00083377 0.00000061 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.31743754 0.00021431 0.00034198 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.29163809 -0.00046668 -0.00053576 0.00000025 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.27084486 0.00053242 0.00047407 0.00000025 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.26417959 -0.00314844 -0.00324664 0.00001022 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.24283764 -0.00040886 -0.00042326 0.00000017 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.23692802 -0.00439039 -0.00387314 0.00001700 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46247488 -0.00002106 -0.00002153 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.44460283 -0.00008716 -0.00007533 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.43286217 0.00013045 0.00018042 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.42760104 0.00014560 0.00012646 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.41803771 -0.00012665 -0.00020468 0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.40703815 0.00047546 0.00047715 0.00000023 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.40192475 0.00029721 0.00029473 0.00000009 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.37612530 -0.00030909 -0.00034959 0.00000011 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.35533207 0.00006101 0.00007272 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.34866680 -0.00040752 -0.00046294 0.00000019 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.32732485 -0.00002495 0.00000323 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.32141523 -0.00039938 -0.00033020 0.00000013 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48748808 -0.00022181 -0.00030923 0.00000007 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.46961603 -0.00061818 -0.00067950 0.00000042 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.45787538 0.00051678 0.00068299 0.00000035 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.45261425 -0.00025834 -0.00027399 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.44305092 0.00231001 0.00251511 0.00000581 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.43205136 -0.00034489 -0.00036851 0.00000013 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.42693796 -0.00067681 -0.00066612 0.00000045 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.40113851 0.00038339 0.00040024 0.00000015 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.38034528 0.00025337 0.00019797 0.00000005 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.37368001 -0.00132662 -0.00100347 0.00000133 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.35233806 -0.00052492 -0.00031267 0.00000016 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.34642843 -0.00376973 -0.00291981 0.00001101 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53718894 -0.00068541 -0.00074324 0.00000051 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.51931689 -0.00131499 -0.00150067 0.00000197 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.50757623 0.00118564 0.00136554 0.00000162 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.50231510 -0.00038029 -0.00051995 0.00000020 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.49275178 0.00453100 0.00526086 0.00002384 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.48175221 -0.00068916 -0.00081636 0.00000056 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.47663882 -0.00116315 -0.00138438 0.00000161 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.45083937 0.00065222 0.00078102 0.00000051 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.43004613 0.00012931 0.00016452 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.42338086 0.00021148 -0.00000189 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.40203891 0.00065013 0.00056614 0.00000037 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.39612929 0.00192604 0.00164680 0.00000317 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21726182 -0.00012684 0.00013631 -0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.004 0.23513387 -0.00006789 0.00004632 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.24687453 0.00048009 -0.00044787 -0.00000022 VJTIM 2 Mu2.0004 In2.005 In1.004 0.25213566 -0.00002630 0.00006031 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.004 0.26169899 -0.00089476 0.00086345 -0.00000077 VJTIM 2 Mu2.0006 In2.005 In1.004 0.27269855 0.00045559 -0.00048018 -0.00000022 VJTIM 2 Mu2.0007 In2.005 In1.004 0.27781195 0.00012354 -0.00015299 -0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19190217 0.00027982 -0.00029419 -0.00000008 VJTIM 2 Mu2.0002 In2.005 In1.005 0.20977422 0.00014429 -0.00009753 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.005 0.22151488 -0.00011947 0.00007964 -0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.005 0.22677601 0.00008157 -0.00001702 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.005 0.23633934 0.00038640 -0.00033340 -0.00000013 VJTIM 2 Mu2.0006 In2.005 In1.005 0.24733890 0.00022039 -0.00021691 -0.00000005 VJTIM 2 Mu2.0007 In2.005 In1.005 0.25245230 -0.00021061 0.00016810 -0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.005 0.27825175 0.00007903 -0.00006886 -0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.005 0.29904498 0.00053863 -0.00052319 -0.00000028 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36609892 -0.00007586 -0.00011331 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.34822687 -0.00102017 -0.00109888 0.00000112 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.33648621 0.00109692 0.00118499 0.00000130 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.33122508 0.00111376 0.00111626 0.00000124 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.32166175 -0.00213877 -0.00228557 0.00000489 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.31066219 0.00223987 0.00241873 0.00000542 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.30554879 -0.00065430 -0.00059160 0.00000039 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.27974934 0.00061924 0.00061491 0.00000038 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.25895611 -0.00004598 -0.00002063 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.25229084 -0.00050545 -0.00047498 0.00000024 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.23094889 0.00004194 0.00002842 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.22503927 -0.00010909 -0.00009847 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42780592 -0.00100310 -0.00126363 0.00000127 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.40993386 -0.00206359 -0.00250951 0.00000518 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.39819321 0.00063105 0.00069828 0.00000044 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.39293208 -0.00141013 -0.00153465 0.00000216 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.38336875 -0.00196599 -0.00224874 0.00000442 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.37236919 -0.00089199 -0.00100319 0.00000089 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.36725579 0.00122795 0.00138399 0.00000170 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.34145634 -0.00046789 -0.00052371 0.00000025 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.32066311 -0.00202939 -0.00167215 0.00000339 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.31399784 0.00541700 0.00547622 0.00002966 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.29265589 -0.00143509 -0.00144992 0.00000208 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.28674627 -0.00181614 -0.00162395 0.00000295 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51229313 0.00004252 0.00004361 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.49442108 0.00000982 0.00003970 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.48268042 -0.00036775 -0.00038515 0.00000014 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.47741929 -0.00006269 -0.00006403 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.46785596 0.00068996 0.00070868 0.00000049 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.45685640 -0.00016109 -0.00027040 0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.45174300 0.00002291 -0.00000290 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.42594355 -0.00008871 -0.00009185 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.40515032 -0.00020106 -0.00015772 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.39848505 0.00072801 0.00069658 0.00000051 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.37714310 -0.00017716 -0.00016493 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.37123348 -0.00020340 -0.00017083 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53730633 0.00095251 0.00110305 0.00000105 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.51943428 0.00153227 0.00164021 0.00000251 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.50769362 -0.00004930 0.00001289 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.50243249 0.00050039 0.00045698 0.00000023 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.49286917 0.00027579 0.00029274 0.00000008 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.48186960 0.00019865 0.00021648 0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.47675621 -0.00013896 -0.00008641 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.45095675 -0.00004678 -0.00007003 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43016352 -0.00144030 -0.00101013 0.00000145 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.42349825 0.00269721 0.00214808 0.00000579 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.40215630 -0.00087409 -0.00066109 0.00000058 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.39624668 -0.00157538 -0.00114970 0.00000181 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58700719 0.00197397 0.00211968 0.00000418 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.56913514 0.00210806 0.00268655 0.00000566 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.55739448 0.00019271 0.00019668 0.00000004 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.55213335 0.00039158 0.00060227 0.00000024 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.54257002 0.00077347 0.00097434 0.00000075 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.53157046 0.00046765 0.00057623 0.00000027 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.52645706 -0.00024023 -0.00034881 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.50065761 0.00012154 0.00016460 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.47986438 0.00038077 0.00025119 0.00000010 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.47319911 -0.00041478 -0.00015494 0.00000006 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.45185716 0.00038628 0.00027423 0.00000011 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.44594754 0.00087593 0.00071573 0.00000063 VJTIM 2 Mu2.0001 In2.006 In1.004 0.18567641 -0.00005792 0.00006562 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.004 0.20354847 0.00010313 -0.00011156 -0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.004 0.21528912 -0.00064197 0.00059001 -0.00000038 VJTIM 2 Mu2.0004 In2.006 In1.004 0.22055025 0.00007345 -0.00007214 -0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.004 0.23011358 0.00100925 -0.00096354 -0.00000097 VJTIM 2 Mu2.0006 In2.006 In1.004 0.24111314 -0.00003950 0.00003238 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.004 0.24622654 -0.00050087 0.00048915 -0.00000025 VJTIM 2 Mu2.0008 In2.006 In1.004 0.27202599 0.00011008 -0.00011141 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.004 0.29281922 0.00004548 -0.00005350 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.004 0.29948449 -0.00084274 0.00088678 -0.00000075 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16031676 0.00002509 -0.00002322 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.17818881 0.00010086 -0.00008322 -0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.005 0.18992947 0.00021374 -0.00017850 -0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.005 0.19519060 0.00008591 -0.00006005 -0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.005 0.20475393 -0.00034377 0.00030483 -0.00000010 VJTIM 2 Mu2.0006 In2.006 In1.005 0.21575349 0.00018900 -0.00016006 -0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.005 0.22086689 0.00012586 -0.00012068 -0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.005 0.24666634 -0.00004215 0.00003825 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.26745957 0.00015923 -0.00015673 -0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.005 0.27412484 -0.00126440 0.00139368 -0.00000176 VJTIM 2 Mu2.0011 In2.006 In1.005 0.29546679 0.00018677 -0.00022440 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.39768433 -0.00032164 -0.00037059 0.00000012 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.37981228 0.00067327 0.00071505 0.00000048 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.36807162 -0.00106176 -0.00121522 0.00000129 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.36281049 0.00050934 0.00054005 0.00000028 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.35324716 0.00194205 0.00216896 0.00000421 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.34224760 0.00022248 0.00023616 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.33713420 -0.00104075 -0.00113772 0.00000118 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.31133475 0.00025544 0.00026931 0.00000007 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.29054152 0.00021949 0.00022389 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.28387625 -0.00215052 -0.00224257 0.00000482 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.26253430 0.00025792 0.00024023 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.25662468 -0.00018256 -0.00021209 0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.45939132 -0.00025880 -0.00028875 0.00000007 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.44151927 -0.00007102 -0.00017144 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.42977862 -0.00071033 -0.00077264 0.00000055 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.42451749 -0.00142590 -0.00143129 0.00000204 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.41495416 0.00123515 0.00134727 0.00000166 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.40395460 -0.00090859 -0.00094574 0.00000086 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.39884120 -0.00029645 -0.00034673 0.00000010 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.37304175 0.00016632 0.00017632 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.35224852 -0.00054423 -0.00049074 0.00000027 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.34558325 0.00295675 0.00311520 0.00000921 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.32424129 -0.00050072 -0.00052597 0.00000026 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.31833167 -0.00011023 -0.00010787 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.54387854 -0.00007266 0.00001100 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.52600648 0.00007114 -0.00001712 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.51426583 0.00037857 0.00042153 0.00000016 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.50900470 -0.00001580 -0.00006749 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.49944137 -0.00060159 -0.00066024 0.00000040 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.48844181 0.00001915 0.00000438 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.48332841 0.00032117 0.00034854 0.00000011 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.45752896 -0.00007421 -0.00007972 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.43673573 -0.00009186 -0.00009106 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.43007046 0.00095546 0.00103416 0.00000099 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.40872851 -0.00009472 -0.00008973 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.40281889 0.00012562 0.00016104 0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.56889174 0.00017225 0.00018126 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.55101969 0.00019897 0.00024228 0.00000005 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.53927903 -0.00007342 -0.00007114 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.53401790 0.00012057 0.00008375 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.52445457 0.00010402 0.00010065 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.51345501 0.00004510 0.00004163 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.50834161 0.00000930 0.00000941 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.48254216 -0.00004517 -0.00004896 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.46174893 -0.00023053 -0.00015035 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.45508366 0.00043671 0.00029722 0.00000013 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.43374171 -0.00011239 -0.00008415 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.42783209 -0.00010841 -0.00008720 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.61859260 0.00028002 0.00031285 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.60072055 0.00045041 0.00048737 0.00000022 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.58897989 -0.00032854 -0.00034015 0.00000011 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.58371876 -0.00024733 -0.00015799 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.57415543 0.00045871 0.00048276 0.00000022 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.56315587 -0.00010049 -0.00006350 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.55804247 -0.00019079 -0.00021196 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.53224302 0.00007271 0.00007575 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.51144979 -0.00000327 -0.00003212 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50478452 0.00052881 0.00063522 0.00000034 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.48344257 -0.00005630 -0.00008107 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.47753295 0.00005788 0.00004348 0.00000000 VJTIM 2 Mu2.0005 In4.001 In3.002 4.19671276 -0.11130041 0.02663225 -0.00296418 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.41721125 0.00003731 0.00004270 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.39933920 -0.00013833 -0.00017378 0.00000002 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.38759855 -0.00000901 -0.00001994 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.38233742 0.00027360 0.00037061 0.00000010 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.37277409 0.00049961 0.00061137 0.00000031 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.36177453 0.00020691 0.00028702 0.00000006 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.35666113 0.00067916 0.00088496 0.00000060 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.33086168 -0.00078263 -0.00092922 0.00000073 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.31006845 -0.00004080 -0.00005235 0.00000000 VJTIM 2 Mu2.0010 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0.00000046 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.37422255 0.00073448 0.00056539 0.00000042 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.36831293 0.00268975 0.00136029 0.00000366 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.51666312 0.00005316 -0.00001307 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.49879107 -0.00037140 -0.00011350 0.00000004 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.48705041 -0.00035192 -0.00018745 0.00000007 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.48178928 -0.00001426 0.00002360 0.00000000 VJTIM 2 Mu2.0005 In4.002 In3.006 -0.47222595 -0.00021616 -0.00041725 0.00000009 VJTIM 2 Mu2.0006 In4.002 In3.006 -0.46122639 -0.00022302 -0.00011565 0.00000003 VJTIM 2 Mu2.0007 In4.002 In3.006 -0.45611299 -0.00018000 -0.00005382 0.00000001 VJTIM 2 Mu2.0008 In4.002 In3.006 -0.43031354 -0.00018140 -0.00029177 0.00000005 VJTIM 2 Mu2.0009 In4.002 In3.006 -0.40952031 0.00009346 0.00013518 0.00000001 VJTIM 2 Mu2.0010 In4.002 In3.006 -0.40285504 -0.00166878 -0.00034522 0.00000058 VJTIM 2 Mu2.0011 In4.002 In3.006 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0.00011834 0.00000001 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.54608430 0.00095948 0.00106072 0.00000102 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.53109427 -0.00118899 -0.00118550 0.00000141 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.52090374 -0.00203891 -0.00200759 0.00000409 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.51731247 0.00025260 0.00026492 0.00000007 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.48078940 0.00028779 0.00033546 0.00000010 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.46614366 -0.00074771 -0.00081565 0.00000061 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.46317199 -0.00017825 -0.00017562 0.00000003 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.43838731 0.00025865 0.00029138 0.00000008 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.42199899 -0.00012302 -0.00014209 0.00000002 VJTIM 3 Mu3.0001 In4.003 In2.002 0.14710672 -0.00002487 0.00002116 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.002 0.23037516 0.00003654 -0.00002203 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.002 0.23808369 0.00005663 -0.00005441 0.00000000 VJTIM 3 Mu3.0004 In4.003 In2.002 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0.00011499 0.00105981 0.00000012 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.41305193 0.00001446 0.00001364 0.00000000 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.39840619 -0.00015895 -0.00017404 0.00000003 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.39543452 -0.00008431 -0.00006209 0.00000001 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.37064984 0.00006918 0.00008521 0.00000001 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.35426152 -0.00005150 -0.00007105 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.64650974 0.00003591 0.00005973 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.56324130 0.00036406 0.00033358 0.00000012 VJTIM 3 Mu3.0003 In4.003 In2.005 -0.55553277 -0.00071477 -0.00070637 0.00000050 VJTIM 3 Mu3.0004 In4.003 In2.005 -0.53335802 0.00004458 0.00010449 0.00000000 VJTIM 3 Mu3.0005 In4.003 In2.005 -0.52816508 0.00102788 0.00158768 0.00000163 VJTIM 3 Mu3.0006 In4.003 In2.005 -0.51317505 0.00545177 0.00577177 0.00003147 VJTIM 3 Mu3.0007 In4.003 In2.005 -0.50298451 0.00063611 0.00062469 0.00000040 VJTIM 3 Mu3.0008 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0.00000096 VJTIM 3 Mu3.0008 In4.003 In2.006 -0.53097866 -0.00018442 -0.00015074 0.00000003 VJTIM 3 Mu3.0009 In4.003 In2.006 -0.49445559 0.00013491 0.00014403 0.00000002 VJTIM 3 Mu3.0010 In4.003 In2.006 -0.47980984 -0.00020818 -0.00022131 0.00000005 VJTIM 3 Mu3.0011 In4.003 In2.006 -0.47683817 -0.00008306 -0.00008789 0.00000001 VJTIM 3 Mu3.0012 In4.003 In2.006 -0.45205350 0.00010729 0.00011371 0.00000001 VJTIM 3 Mu3.0013 In4.003 In2.006 -0.43566518 -0.00008999 -0.00008904 0.00000001 VJTIM 4 Mu4.0005 In3.002 In2.001 4.19734515 0.11048331 -0.02643096 -0.00292018 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.29161166 -0.00007098 -0.00010844 0.00000001 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.27794526 -0.00033846 -0.00037496 0.00000013 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.26435689 -0.00013819 -0.00017727 0.00000002 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.26319127 0.00053152 0.00059170 0.00000031 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.24899940 0.00147689 0.00150704 0.00000223 VJTIM 4 Mu4.0006 In3.004 In2.003 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Mu4.0007 In3.004 In2.004 -0.34927450 -0.00101756 -0.00118022 0.00000120 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.32517058 0.00102780 0.00111906 0.00000115 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.30751230 -0.00005894 -0.00005635 0.00000000 VJTIM 4 Mu4.0010 In3.004 In2.004 -0.29603253 -0.00005896 -0.00009576 0.00000001 VJTIM 4 Mu4.0011 In3.004 In2.004 -0.27530931 0.00000205 -0.00001848 0.00000000 VJTIM 4 Mu4.0012 In3.004 In2.004 -0.27008904 0.00026582 0.00018448 0.00000005 VJTIM 4 Mu4.0001 In3.004 In2.005 -0.45875807 -0.00026243 -0.00029419 0.00000008 VJTIM 4 Mu4.0002 In3.004 In2.005 -0.44509166 -0.00057395 -0.00064026 0.00000037 VJTIM 4 Mu4.0003 In3.004 In2.005 -0.43150330 -0.00066043 -0.00076285 0.00000050 VJTIM 4 Mu4.0004 In3.004 In2.005 -0.43033768 0.00057354 0.00075587 0.00000043 VJTIM 4 Mu4.0005 In3.004 In2.005 -0.41614581 -0.00100265 -0.00105340 0.00000106 VJTIM 4 Mu4.0006 In3.004 In2.005 -0.40113906 0.00138012 0.00156624 0.00000216 VJTIM 4 Mu4.0007 In3.004 In2.005 -0.39909275 0.00059289 0.00061678 0.00000037 VJTIM 4 Mu4.0008 In3.004 In2.005 -0.37498883 0.00040029 0.00044104 0.00000018 VJTIM 4 Mu4.0009 In3.004 In2.005 -0.35733055 0.00020460 0.00016187 0.00000003 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.34585078 0.00000276 0.00007501 0.00000000 VJTIM 4 Mu4.0011 In3.004 In2.005 -0.32512756 0.00012920 0.00016037 0.00000002 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.31990729 0.00022239 0.00021201 0.00000005 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.49034348 -0.00002430 -0.00003441 0.00000000 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.47667707 0.00030236 0.00021614 0.00000007 VJTIM 4 Mu4.0003 In3.004 In2.006 -0.46308871 0.00047977 0.00053602 0.00000026 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.46192309 0.00039964 0.00042328 0.00000017 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.44773122 0.00139684 0.00150083 0.00000210 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.43272447 -0.00022908 -0.00025585 0.00000006 VJTIM 4 Mu4.0007 In3.004 In2.006 -0.43067815 0.00062038 0.00065903 0.00000041 VJTIM 4 Mu4.0008 In3.004 In2.006 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0.00360056 0.00001093 VJTIM 4 Mu4.0007 In3.007 In2.003 -0.35717289 -0.00135287 -0.00168139 0.00000227 VJTIM 4 Mu4.0008 In3.007 In2.003 -0.33306898 0.00535548 0.00594225 0.00003182 VJTIM 4 Mu4.0009 In3.007 In2.003 -0.31541070 0.00000363 0.00005617 0.00000000 VJTIM 4 Mu4.0010 In3.007 In2.003 -0.30393093 -0.00026847 -0.00033288 0.00000009 VJTIM 4 Mu4.0011 In3.007 In2.003 -0.28320771 -0.00106120 -0.00118452 0.00000126 VJTIM 4 Mu4.0012 In3.007 In2.003 -0.27798744 -0.00149138 -0.00132680 0.00000198 VJTIM 4 Mu4.0001 In3.007 In2.004 -0.53416638 0.00006751 0.00010877 0.00000001 VJTIM 4 Mu4.0002 In3.007 In2.004 -0.52049998 0.00023837 0.00026984 0.00000006 VJTIM 4 Mu4.0003 In3.007 In2.004 -0.50691161 0.00048040 0.00066651 0.00000032 VJTIM 4 Mu4.0004 In3.007 In2.004 -0.50574599 -0.00027137 -0.00034246 0.00000009 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.49155412 0.00184418 0.00217607 0.00000401 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.47654737 -0.00042884 -0.00023934 0.00000010 VJTIM 4 Mu4.0007 In3.007 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0.00000353 VJTIM 4 Mu4.0008 In3.007 In2.005 -0.50021539 0.00136912 0.00149081 0.00000204 VJTIM 4 Mu4.0009 In3.007 In2.005 -0.48255711 0.00008640 0.00027008 0.00000002 VJTIM 4 Mu4.0010 In3.007 In2.005 -0.47107734 0.00083917 0.00064401 0.00000054 VJTIM 4 Mu4.0011 In3.007 In2.005 -0.45035412 0.00035430 0.00036219 0.00000013 VJTIM 4 Mu4.0012 In3.007 In2.005 -0.44513385 0.00006309 0.00018998 0.00000001 VJTIM 4 Mu4.0001 In3.007 In2.006 -0.61557004 -0.00004125 -0.00006895 0.00000000 VJTIM 4 Mu4.0002 In3.007 In2.006 -0.60190363 0.00052426 0.00029467 0.00000015 VJTIM 4 Mu4.0003 In3.007 In2.006 -0.58831527 0.00084062 0.00085374 0.00000072 VJTIM 4 Mu4.0004 In3.007 In2.006 -0.58714965 0.00073334 0.00071304 0.00000052 VJTIM 4 Mu4.0005 In3.007 In2.006 -0.57295778 0.00202752 0.00205805 0.00000417 VJTIM 4 Mu4.0006 In3.007 In2.006 -0.55795103 0.00014589 0.00009574 0.00000001 VJTIM 4 Mu4.0007 In3.007 In2.006 -0.55590471 0.00139501 0.00136082 0.00000190 VJTIM 4 Mu4.0008 In3.007 In2.006 -0.53180079 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0.00000035 VJTIM 4 Mu4.0011 In4.002 In1.006 -0.18680413 -0.00114003 -0.00109561 0.00000125 VJTIM 4 Mu4.0012 In4.002 In1.006 -0.18158386 -0.00140344 -0.00128479 0.00000180 VJTIM 4 Mu4.0001 In4.002 In1.007 -0.38214163 -0.00037121 -0.00040770 0.00000015 VJTIM 4 Mu4.0002 In4.002 In1.007 -0.36847523 0.00104275 0.00123028 0.00000128 VJTIM 4 Mu4.0003 In4.002 In1.007 -0.35488686 -0.00062464 -0.00083886 0.00000052 VJTIM 4 Mu4.0004 In4.002 In1.007 -0.35372124 0.00008754 0.00009673 0.00000001 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.33952938 0.00333374 0.00404609 0.00001349 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.32452262 0.00018931 0.00009614 0.00000002 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.32247631 0.00033325 0.00047775 0.00000016 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.29837239 0.00091001 0.00089172 0.00000081 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.28071411 0.00013474 0.00018403 0.00000002 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.26923434 -0.00130372 -0.00105876 0.00000138 VJTIM 4 Mu4.0011 In4.002 In1.007 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In2.006 In2.005 0.28553955 -0.00013377 0.00017022 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.20945423 0.00002218 -0.00002108 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.23380190 0.00010945 -0.00013994 -0.00000002 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.24203682 -0.00174076 0.00204843 -0.00000357 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.26638448 -0.00058732 0.00072399 -0.00000043 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.25395414 -0.00013393 0.00015916 -0.00000002 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.006 0.27830181 -0.00009650 0.00012856 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.28361065 0.00005682 -0.00005715 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27745072 -0.00119470 0.00150628 -0.00000180 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.29030431 -0.00008561 0.00012983 -0.00000001 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.29230267 -0.00086839 0.00110561 -0.00000096 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27863648 -0.00031886 0.00041379 -0.00000013 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29589457 0.00095299 -0.00121321 -0.00000116 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.28110213 0.00022637 -0.00028325 -0.00000006 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29921758 0.00019735 -0.00027460 -0.00000005 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24951672 0.00023206 -0.00027141 -0.00000006 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27494431 0.00053839 -0.00070911 -0.00000038 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28209930 -0.00107498 0.00138260 -0.00000149 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29401663 -0.00030154 0.00038014 -0.00000011 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27686985 -0.00106743 0.00135264 -0.00000144 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.24528444 -0.00217428 0.00262010 -0.00000570 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.27071203 -0.00019190 0.00025956 -0.00000005 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29120326 -0.00097321 0.00127108 -0.00000124 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28391272 0.00020336 -0.00028976 -0.00000006 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28972343 -0.00013678 0.00016183 -0.00000002 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25813803 -0.00016707 0.00020675 -0.00000003 VJAIP 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28356562 0.00008354 -0.00010914 -0.00000001 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27799967 0.00012036 -0.00010586 -0.00000001 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27999804 -0.00001635 0.00001968 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29791726 -0.00020766 0.00026758 -0.00000006 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26633185 -0.00000429 0.00001160 0.00000000 VJAIP 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29891444 0.00024288 -0.00032376 -0.00000008 VJAIP 3 Mu3.0001 Se2.009 In3.006 In2.006 0.29954209 0.00009126 -0.00012793 -0.00000001 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27376740 -0.00029203 0.00039244 -0.00000011 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28469333 0.00003987 -0.00004925 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.27563538 -0.00002829 0.00004141 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29386822 0.00002299 -0.00002503 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24404997 -0.00003784 0.00004703 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29002574 -0.00001586 0.00002181 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28618121 -0.00001751 0.00000952 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.21246456 0.00001157 -0.00001259 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.25844033 0.00010847 -0.00013149 -0.00000001 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.25459581 -0.00003076 0.00005138 0.00000000 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.28758594 0.00000024 -0.00000053 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.28662098 -0.00001413 0.00002484 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29028359 0.00006703 -0.00008277 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27922224 0.00002689 -0.00003185 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27193169 0.00003132 -0.00004392 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27774241 0.00013055 -0.00012344 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24615700 0.00003563 -0.00003643 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27637486 -0.00010249 0.00012895 -0.00000001 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27873959 -0.00030256 0.00042647 -0.00000013 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.29065691 -0.00010461 0.00014411 -0.00000002 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28443606 -0.00001693 0.00002962 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25285065 0.00002576 -0.00003114 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28306851 -0.00016335 0.00020551 -0.00000003 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29498190 -0.00005446 0.00007221 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.29002633 -0.00000269 -0.00002207 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25844092 0.00001724 -0.00003895 0.00000000 VJAIP 4 Mu4.0002 Se4.006 In2.006 In2.006 0.28865878 -0.00014965 0.00017719 -0.00000003 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29085789 0.00026457 -0.00034182 -0.00000009 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24103964 -0.00029588 0.00033819 -0.00000010 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.26538731 -0.00009279 0.00011017 -0.00000001 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27362223 0.00073049 -0.00088814 -0.00000065 VJAIM 1 Mu1.0002 Se1.015 In2.006 In2.005 0.29796989 -0.00001429 0.00001881 0.00000000 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28553955 0.00038847 -0.00047040 -0.00000018 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27745072 -0.00063973 0.00080997 -0.00000052 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.29030431 0.00004314 -0.00003563 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.29230267 -0.00128139 0.00160297 -0.00000205 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27863648 -0.00044477 0.00055920 -0.00000025 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29589457 0.00141718 -0.00176088 -0.00000250 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.28110213 0.00004640 -0.00006300 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29921758 -0.00030005 0.00040975 -0.00000012 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24951672 -0.00023551 0.00027114 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27494431 0.00008993 -0.00010910 -0.00000001 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28209930 -0.00059479 0.00075356 -0.00000045 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29401663 0.00022394 -0.00026606 -0.00000006 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27686985 -0.00059416 0.00072040 -0.00000043 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29120326 -0.00143086 0.00183940 -0.00000263 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28391272 0.00029681 -0.00041767 -0.00000012 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28972343 -0.00029626 0.00037094 -0.00000011 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25813803 -0.00024820 0.00030396 -0.00000008 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28356562 0.00005385 -0.00006910 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27799967 0.00025163 -0.00029605 -0.00000007 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27999804 -0.00006138 0.00007864 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29791726 0.00009372 -0.00011965 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26633185 0.00000141 -0.00000454 0.00000000 VJAIM 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29891444 -0.00038197 0.00050900 -0.00000019 VJAIM 3 Mu3.0001 Se2.009 In3.006 In2.006 0.29954209 -0.00013946 0.00019649 -0.00000003 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27376740 0.00043702 -0.00056976 -0.00000025 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29386822 -0.00001323 0.00002069 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24404997 -0.00000106 0.00000116 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29002574 -0.00000007 0.00000020 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28618121 0.00000129 -0.00000272 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29028359 0.00000143 -0.00000448 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27922224 0.00003293 -0.00004328 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27193169 -0.00001970 0.00002638 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27774241 0.00017957 -0.00020459 -0.00000004 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24615700 0.00003824 -0.00004295 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27637486 0.00004086 -0.00004868 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27873959 0.00040028 -0.00055591 -0.00000022 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.29065691 -0.00004074 0.00004487 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28443606 -0.00002225 0.00002920 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25285065 -0.00000258 0.00000377 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28306851 -0.00001274 0.00001657 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29498190 0.00004047 -0.00005837 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.29002633 -0.00002349 0.00003025 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9918 1.9915 1.9899 1.9892 1.9866 1.9847 1.9772 1.9757 1.9755 1 FE 1s 0.5822 -0.0984 0.0540 0.0519 0.0853 0.0201 -0.1146 -0.0019 -0.1095 0.0029 2 FE 1s 1.0278 -0.1866 0.1021 0.0945 0.1548 0.0364 -0.2096 -0.0039 -0.2234 0.0056 3 FE 1s 0.6664 -0.1241 0.0715 0.0866 0.1501 0.0381 -0.2259 -0.0026 -0.1581 0.0051 4 FE 1s 0.0722 0.1498 -0.0778 -0.0423 -0.0654 -0.0055 0.0543 0.0040 0.2247 -0.0054 5 FE 1s -0.0119 -0.0176 0.0078 -0.0049 -0.0090 -0.0043 0.0110 -0.0009 -0.0580 0.0006 6 FE 1s 0.0066 -0.0070 0.0019 -0.0082 -0.0182 -0.0065 0.0430 0.0000 0.0043 -0.0003 7 FE 2px 0.0000 0.0361 0.0619 0.0851 -0.0450 -0.0991 -0.0149 -0.0080 0.0019 0.0287 8 FE 2px 0.0002 0.2374 0.4067 0.5638 -0.2968 -0.6629 -0.0993 -0.0552 0.0125 0.1970 9 FE 2px 0.0003 0.1263 0.2187 0.2739 -0.1409 -0.3756 -0.0537 -0.0116 0.0056 0.0910 10 FE 2px 0.0000 0.0319 0.0672 0.0329 -0.0361 0.0973 0.0077 0.0127 -0.0008 -0.0746 11 FE 2px -0.0008 0.0287 0.0552 0.1336 -0.1057 0.2380 0.0204 -0.0631 0.0004 -0.0277 12 FE 2pz -0.0001 -0.0538 0.0123 -0.0578 -0.1023 -0.0021 -0.0835 0.0005 0.0396 0.0003 13 FE 2pz -0.0003 -0.3524 0.0794 -0.3825 -0.6755 -0.0127 -0.5602 0.0033 0.2707 0.0017 14 FE 2pz -0.0077 -0.1925 0.0465 -0.1931 -0.3385 -0.0001 -0.3345 0.0015 0.1233 0.0009 15 FE 2pz 0.0197 -0.0850 0.0322 -0.0448 -0.1060 -0.0399 0.2491 -0.0016 -0.0855 0.0018 16 FE 2pz 0.0266 -0.0048 -0.0040 -0.0368 -0.0761 -0.0254 0.1598 0.0000 0.0146 -0.0008 17 FE 3d0 0.0061 0.0078 -0.0036 0.0016 0.0063 -0.0011 0.0026 -0.0002 0.0516 -0.0023 18 FE 3d0 0.0068 0.0081 -0.0041 -0.0021 -0.0029 -0.0028 0.0189 0.0002 0.0339 -0.0014 19 FE 3d0 0.0048 0.0032 -0.0037 -0.0113 -0.0203 -0.0039 0.0169 -0.0004 -0.0008 -0.0009 20 FE 3d1+ 0.0000 -0.0124 -0.0303 0.0650 -0.0397 0.0772 0.0071 -0.0763 0.0028 0.1363 21 FE 3d1+ -0.0014 -0.0036 -0.0130 0.0627 -0.0429 0.0814 0.0090 -0.0574 0.0026 0.0580 22 FE 3d1+ -0.0005 0.0187 0.0369 0.0875 -0.0693 0.1597 0.0138 -0.0503 0.0001 0.0127 23 FE 3d2+ 0.0003 0.0052 0.0138 -0.0437 0.0276 -0.0448 -0.0040 -0.0971 0.0012 -0.0594 24 FE 3d2+ 0.0010 -0.0006 0.0023 -0.0383 0.0272 -0.0478 -0.0054 -0.0609 0.0002 -0.0214 25 FE 3d2+ 0.0003 -0.0174 -0.0333 -0.1009 0.0791 -0.1819 -0.0164 0.0383 -0.0006 -0.0288 26 FE 4f0 -0.0003 0.0008 -0.0003 0.0002 -0.0007 0.0012 -0.0011 -0.0001 0.0002 0.0000 27 FE 4f1+ -0.0001 0.0004 0.0024 0.0003 -0.0016 -0.0013 -0.0017 0.0004 0.0004 -0.0030 28 FE 4f2+ 0.0001 -0.0012 -0.0020 -0.0005 -0.0003 -0.0005 0.0006 0.0037 0.0000 0.0026 29 FE 4f3+ 0.0001 0.0018 -0.0005 0.0007 0.0009 -0.0002 -0.0003 0.0001 0.0006 0.0000 30 H1 1s 0.0007 0.0651 0.0347 -0.0820 -0.0097 0.0186 -0.0072 0.0112 -0.1282 0.1993 31 H1 1s 0.0004 0.0038 0.0257 0.0285 -0.0552 0.0868 0.0420 -0.0070 -0.0549 0.0753 32 H2 1s 0.0011 0.0583 -0.1037 0.0163 -0.0957 -0.0252 -0.0289 -0.0194 -0.2629 -0.1935 33 H2 1s 0.0018 -0.0266 -0.0196 -0.0588 -0.0080 -0.1055 0.0559 0.0036 -0.1092 -0.0716 34 O1 1s -0.0331 -0.3190 -0.1661 0.2451 -0.0059 -0.0372 0.0509 0.0303 0.0005 0.0366 35 O1 1s 0.0382 0.3806 0.2157 -0.2479 -0.0208 0.1060 -0.0505 -0.0849 0.0098 -0.0854 36 O1 2px -0.0158 -0.0210 -0.0056 -0.0488 -0.0245 0.0252 0.0064 0.0254 -0.2622 0.4042 37 O1 2px -0.0158 -0.0304 -0.0263 -0.0419 0.0020 -0.0125 -0.0184 0.0286 -0.2068 0.3391 38 O1 2px 0.0008 0.0070 -0.0318 -0.0713 0.0566 -0.1036 -0.0377 0.0229 -0.0103 0.0729 39 O23 1s -0.0634 -0.2883 0.4803 -0.0892 0.2127 0.0268 0.1195 -0.0296 0.0031 -0.0365 40 O23 1s 0.0740 0.3213 -0.5788 0.0703 -0.2146 -0.0950 -0.1385 0.0850 0.0157 0.0867 41 O23 2px 0.0153 0.0351 0.0385 0.0294 0.0217 0.0642 0.0072 0.7207 0.2558 0.1816 42 O23 2px 0.0158 0.0228 0.0112 0.0065 0.0196 0.0103 0.0214 0.6068 0.2015 0.1614 43 O23 2px 0.0005 -0.0491 -0.0473 -0.1542 0.1179 -0.2737 0.0056 0.1702 0.0085 0.0524 44 O23 2py 0.0270 0.0079 -0.0430 -0.0036 0.0951 0.0121 0.0060 -0.3676 0.4756 0.3501 45 O23 2py 0.0277 0.0031 -0.0564 -0.0138 0.0638 -0.0160 0.0361 -0.3022 0.3760 0.2899 46 O23 2py -0.0005 -0.0305 0.0229 0.0079 -0.0127 0.0250 0.0535 -0.0710 0.0207 0.0526 47 N1 1s 0.0216 0.0001 0.0203 0.0184 -0.1052 0.0665 0.1394 -0.0172 0.0022 -0.0014 48 N1 2px -0.0462 0.0009 -0.0499 -0.0462 0.2495 -0.1650 -0.3366 0.0372 -0.0016 0.0033 49 N1 2px -0.0377 -0.0255 -0.0973 -0.1291 0.2798 -0.3122 -0.2911 0.0704 0.0050 0.0271 50 N1 2py -0.0799 -0.0011 -0.0917 -0.0881 0.4386 -0.3020 -0.5840 0.0758 -0.0029 0.0085 51 N1 2py -0.0660 -0.0073 -0.0935 -0.1204 0.3966 -0.3319 -0.4860 0.0670 0.0084 0.0009 52 N1 2pz -0.0641 -0.0031 -0.0753 -0.0753 0.3547 -0.2501 -0.4678 0.0536 -0.0042 0.0074 53 N1 2pz -0.0792 0.0098 -0.0860 -0.0663 0.4194 -0.2632 -0.5704 0.0786 0.0149 0.0083 54 N2 1s 0.0114 -0.0161 -0.0207 -0.0658 0.0065 -0.0984 0.0584 0.0170 0.0008 0.0004 55 N2 2px 0.0487 -0.0806 -0.1034 -0.3207 0.0418 -0.4968 0.2793 0.0830 0.0005 0.0042 56 N2 2px 0.0409 -0.0893 -0.1268 -0.3510 0.1049 -0.5709 0.2161 0.0922 -0.0055 0.0108 57 N2 2pz -0.0339 0.0570 0.0753 0.2285 -0.0341 0.3556 -0.1924 -0.0529 -0.0015 -0.0041 58 N2 2pz -0.0416 0.0690 0.0810 0.2575 -0.0207 0.3948 -0.2406 -0.0772 0.0082 -0.0046 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.1926 1.1467 0.9685 0.0219 0.0202 0.0181 0.0150 0.0120 0.0115 0.0090 1 FE 1s -0.0003 -0.0015 0.0001 0.2034 0.0010 0.0033 0.0908 0.0206 0.1698 0.0937 2 FE 1s -0.0010 -0.0027 0.0002 0.5606 0.0030 0.0085 0.2543 0.0694 0.5445 0.3117 3 FE 1s 0.0003 -0.0040 0.0003 0.1225 -0.0002 0.0031 0.0570 -0.0217 -0.0936 -0.0734 4 FE 1s 0.0026 0.0588 0.0001 -1.5455 -0.0089 -0.0249 -0.8219 -0.1918 -1.7604 -1.2882 5 FE 1s -0.0009 -0.0112 -0.0001 0.3503 0.0028 0.0048 0.1755 0.0776 0.6835 0.6384 6 FE 1s 0.0001 -0.0030 0.0000 -0.0020 -0.0002 -0.0001 0.0045 -0.0073 -0.0690 -0.0765 7 FE 2px 0.0023 0.0000 0.0020 -0.0001 0.0269 0.0013 -0.0004 0.0383 -0.0033 -0.0057 8 FE 2px 0.0163 0.0002 0.0146 -0.0006 0.2191 0.0116 -0.0030 0.3309 -0.0290 -0.0519 9 FE 2px -0.0108 -0.0002 -0.0016 -0.0005 -0.0785 0.0144 0.0012 -0.1764 0.0174 0.0406 10 FE 2px 0.0119 0.0001 -0.0136 0.0005 -0.3248 -0.0893 0.0053 -0.4852 0.0322 0.0517 11 FE 2px 0.0698 0.0011 0.0250 -0.0002 0.0889 0.0273 -0.0009 -0.1847 0.0199 -0.0111 12 FE 2pz 0.0000 0.0015 0.0000 -0.0266 0.0000 -0.0003 -0.0163 0.0047 0.0553 0.0658 13 FE 2pz -0.0003 0.0107 -0.0001 -0.2185 -0.0004 -0.0027 -0.1379 0.0391 0.4712 0.5801 14 FE 2pz -0.0001 0.0040 -0.0002 0.0183 0.0008 0.0001 0.0539 -0.0223 -0.2970 -0.3880 15 FE 2pz -0.0004 -0.0273 -0.0001 0.4295 -0.0023 0.0033 0.2753 -0.0494 -0.5236 -0.7438 16 FE 2pz 0.0000 0.0146 -0.0002 0.0019 0.0013 0.0013 -0.0312 0.0161 0.1723 0.1669 17 FE 3d0 -0.0032 1.2144 -0.0162 0.1686 0.0030 -0.0013 0.3311 -0.0498 -0.5710 0.5252 18 FE 3d0 -0.0016 0.3761 -0.0028 -0.1353 -0.0035 0.0030 -0.4117 0.0684 0.7955 -0.8274 19 FE 3d0 -0.0001 0.0246 0.0005 -0.0685 -0.0001 0.0042 -0.1606 0.0286 0.2816 -0.0759 20 FE 3d1+ -0.8345 -0.0132 -0.9442 -0.0049 -0.1356 0.1596 -0.0019 -0.4331 0.0493 -0.0449 21 FE 3d1+ -0.2294 -0.0045 -0.2554 0.0104 0.0686 -0.3095 0.0026 0.9432 -0.1016 0.0956 22 FE 3d1+ 0.0888 0.0009 0.0415 -0.0021 0.1629 0.0695 -0.0003 -0.0655 0.0039 -0.0040 23 FE 3d2+ 0.9532 -0.0070 -0.8208 0.0013 -0.2036 -0.0524 -0.0068 0.5160 -0.0382 -0.0124 24 FE 3d2+ 0.2686 -0.0032 -0.2269 -0.0042 0.2201 0.1606 0.0114 -0.9852 0.0766 0.0051 25 FE 3d2+ -0.1158 -0.0016 -0.0306 0.0025 -0.0504 -0.0792 0.0048 -0.0345 -0.0013 0.0314 26 FE 4f0 0.0001 -0.0020 0.0001 0.0109 0.0002 -0.0002 0.0124 -0.0013 -0.0265 0.0180 27 FE 4f1+ -0.0005 0.0000 0.0000 0.0005 -0.0048 0.0022 0.0005 -0.0138 -0.0009 -0.0046 28 FE 4f2+ 0.0013 -0.0001 -0.0003 0.0001 -0.0103 0.0017 0.0002 0.0095 -0.0035 -0.0049 29 FE 4f3+ 0.0000 -0.0001 0.0000 0.0013 -0.0007 -0.0002 -0.0017 -0.0018 -0.0038 0.0059 30 H1 1s 0.0323 0.0204 0.0182 0.0384 0.0250 0.3376 -0.2663 0.0092 0.0232 0.0520 31 H1 1s 0.0566 0.0056 0.0212 0.1606 0.0664 0.4083 -0.1712 -0.0063 0.0227 0.0524 32 H2 1s -0.0328 0.0390 -0.0187 0.0939 -0.0267 -0.3289 -0.5373 -0.0068 0.0531 0.0930 33 H2 1s -0.0574 0.0093 -0.0214 0.3420 -0.0673 -0.3961 -0.3448 0.0149 0.0430 0.0937 34 O1 1s 0.0658 0.0072 0.0186 -0.2030 -0.1068 0.2504 -0.3222 -0.4100 -0.0726 0.3187 35 O1 1s -0.1026 -0.0277 -0.0202 0.0298 0.0529 -0.1830 0.0766 0.0858 -0.1008 0.1618 36 O1 2px 0.0791 0.0311 0.0358 -0.4210 -0.2153 -0.6245 0.2774 -0.2993 0.1471 0.0103 37 O1 2px 0.0868 0.0401 0.0364 0.0019 0.0629 0.1643 -0.1247 -0.0342 -0.0652 -0.0958 38 O1 2px -0.0013 0.0158 -0.0001 -0.0969 0.0185 0.0165 -0.0865 0.1023 -0.0663 -0.0851 39 O23 1s -0.0660 0.0124 -0.0188 -0.3921 0.1035 -0.2646 -0.6592 0.3795 -0.2516 0.5782 40 O23 1s 0.1018 -0.0532 0.0205 0.0446 -0.0526 0.1741 0.1556 -0.1104 -0.1840 0.2871 41 O23 2px 0.0716 -0.0302 -0.1179 0.4438 0.8818 -0.5162 -0.2859 -0.3477 -0.0783 -0.0165 42 O23 2px 0.0663 -0.0390 -0.1075 -0.0145 -0.5634 0.2431 0.1322 0.1806 0.0440 0.0797 43 O23 2px -0.0831 -0.0173 -0.0445 0.0924 -0.2824 0.0511 0.0902 0.3196 0.0232 0.0886 44 O23 2py 0.0507 -0.0503 0.1106 0.7630 -0.7587 -0.3852 -0.4816 -0.1901 -0.1787 -0.0315 45 O23 2py 0.0613 -0.0652 0.1050 -0.0211 0.3996 0.0442 0.2155 -0.1146 0.1261 0.1252 46 O23 2py 0.0456 -0.0265 0.0252 0.1597 0.1867 -0.0093 0.1454 -0.0371 0.1036 0.1193 47 N1 1s 0.0176 -0.0003 0.0086 0.0540 0.0267 -0.0044 0.0328 0.0387 0.1558 0.1266 48 N1 2px -0.0498 -0.0025 -0.0315 -0.1191 -0.0475 -0.0032 -0.0675 -0.0757 -0.2923 -0.1928 49 N1 2px -0.1093 0.0073 -0.0375 -0.0952 -0.0649 -0.0507 -0.0520 0.3407 -0.1444 -0.1454 50 N1 2py -0.0954 -0.0038 -0.0328 -0.2064 -0.1064 0.0011 -0.1188 -0.0543 -0.5093 -0.3441 51 N1 2py -0.1457 0.0132 -0.0566 -0.1658 -0.0795 -0.1083 -0.0861 0.1830 -0.2186 -0.2229 52 N1 2pz -0.0761 0.0131 -0.0348 -0.1669 -0.0615 -0.0043 -0.1260 -0.0590 -0.3689 -0.3732 53 N1 2pz -0.1226 -0.0143 -0.0452 -0.1897 -0.1278 -0.0838 -0.0341 0.2110 -0.3680 -0.1113 54 N2 1s -0.0176 -0.0007 -0.0086 0.0266 -0.0253 0.0072 0.0169 -0.0189 0.0795 0.0674 55 N2 2px -0.1074 -0.0006 -0.0444 0.1184 -0.1110 0.0108 0.0704 -0.0112 0.2913 0.2176 56 N2 2px -0.1810 -0.0115 -0.0681 0.1021 -0.0998 -0.1170 0.0511 0.3717 0.0790 0.1861 57 N2 2pz 0.0758 0.0086 0.0349 -0.0830 0.0575 -0.0033 -0.0644 0.0129 -0.1831 -0.2031 58 N2 2pz 0.1227 -0.0047 0.0454 -0.0992 0.1259 0.0755 -0.0167 -0.2688 -0.1499 -0.0903 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0086 0.0061 0.0038 0.0035 0.0027 0.0026 0.0023 0.0022 0.0020 0.0019 1 FE 1s -0.0005 -0.0007 -0.0412 -0.2281 -0.0785 -0.3564 -0.0109 0.0821 -0.5731 -0.0943 2 FE 1s 0.0008 -0.0016 -0.1529 -0.8682 -0.3262 -1.4794 -0.0345 0.3331 -2.5099 -0.4290 3 FE 1s -0.0069 -0.0023 0.0650 0.4496 0.2607 1.1731 -0.0173 -0.2244 2.3984 0.4683 4 FE 1s 0.0425 0.0240 0.6971 3.0820 0.3240 1.3467 0.0008 0.0643 -1.7230 -0.3904 5 FE 1s -0.0272 -0.0100 -0.3120 -1.3591 -0.1554 -0.6131 0.1108 -0.1875 0.5674 0.0048 6 FE 1s 0.0040 0.0011 0.0208 0.0819 0.0032 0.0042 -0.0193 0.0365 -0.0884 0.0067 7 FE 2px -0.0750 0.0441 -0.0265 0.0058 -0.1250 0.0265 -0.0041 -0.0070 -0.0029 0.0108 8 FE 2px -0.6698 0.4160 -0.2684 0.0596 -1.3719 0.2903 -0.0635 -0.0829 -0.0288 0.1314 9 FE 2px 0.4862 -0.3466 0.2788 -0.0649 1.6882 -0.3551 0.0542 0.1020 0.0338 -0.1813 10 FE 2px 0.8657 -0.4133 -0.5430 0.1308 -0.4682 0.1119 0.5449 0.2900 0.0409 0.1466 11 FE 2px -0.1258 -0.0615 0.3379 -0.0813 -0.0921 0.0139 -0.0152 -0.0424 -0.0091 0.0490 12 FE 2pz -0.0031 -0.0011 -0.0025 -0.0206 0.0265 0.1247 -0.0149 0.0221 -0.0661 0.0028 13 FE 2pz -0.0269 -0.0105 -0.0253 -0.2154 0.2921 1.3695 -0.1587 0.2383 -0.8019 0.0322 14 FE 2pz 0.0130 0.0128 0.0274 0.2518 -0.3691 -1.7097 0.2271 -0.3472 1.0873 -0.0542 15 FE 2pz 0.0544 -0.0003 0.1518 0.5795 0.0770 0.1999 -0.3466 0.6288 -1.2617 0.1525 16 FE 2pz -0.0093 -0.0018 -0.0741 -0.3116 0.0535 0.2854 0.0545 -0.1299 0.4085 -0.0001 17 FE 3d0 -0.0476 -0.0141 0.0092 0.0334 0.0220 0.1131 0.0047 -0.0165 0.0402 0.0043 18 FE 3d0 0.0736 0.0226 -0.0133 -0.0509 -0.0362 -0.1971 -0.0153 0.0465 -0.1473 -0.0190 19 FE 3d0 0.0073 0.0017 -0.0462 -0.1845 -0.0079 0.0692 0.1325 -0.2363 0.3691 -0.0353 20 FE 3d1+ -0.5612 -0.3020 -0.0141 -0.0050 0.0880 -0.0172 0.0608 0.0455 0.0091 -0.0084 21 FE 3d1+ 1.2192 0.3937 -0.2349 0.0738 -0.3971 0.0736 -0.2993 -0.2158 -0.0501 0.0311 22 FE 3d1+ -0.1144 0.1467 0.0811 -0.0331 0.3731 -0.0755 -0.1648 -0.1049 0.0242 -0.0371 23 FE 3d2+ -0.0439 -0.5916 0.1356 -0.0200 -0.1377 0.0289 0.0202 0.0089 0.0007 0.0043 24 FE 3d2+ -0.1645 1.2920 -0.1518 0.0070 0.4742 -0.0966 0.0274 0.0354 0.0151 -0.0251 25 FE 3d2+ 0.4128 -0.0488 0.0483 0.0060 -0.3706 0.0782 0.0556 0.0360 -0.0166 0.0175 26 FE 4f0 -0.0005 -0.0040 0.0011 -0.0172 -0.0200 -0.1255 -0.3726 0.5886 0.1905 0.5741 27 FE 4f1+ -0.0042 -0.0336 -0.0069 0.0044 0.0373 -0.0573 -0.5699 -0.8873 -0.2221 0.8103 28 FE 4f2+ -0.0150 0.0326 0.0012 0.0007 0.0582 -0.0070 1.0142 0.0960 -0.1615 0.8908 29 FE 4f3+ 0.0048 -0.0067 0.0092 0.0017 0.0230 -0.0215 -0.5500 0.7984 0.1335 0.3969 30 H1 1s 0.0511 -0.1382 -0.0143 0.0831 0.2008 0.0269 -0.1315 -0.1342 0.1414 0.0550 31 H1 1s 0.0307 -0.0912 0.0170 -0.0598 0.1809 -0.0976 -0.2306 -0.0938 -0.0739 0.0990 32 H2 1s -0.0548 0.1463 0.0639 0.1569 -0.1580 0.1982 0.1323 0.0765 0.3274 0.0368 33 H2 1s -0.0316 0.0883 -0.0378 -0.0705 -0.2050 -0.0566 0.0997 0.3156 -0.0996 0.0330 34 O1 1s 0.2674 -0.2864 -0.3320 -0.0122 -0.7828 -0.2876 -0.1823 0.0326 -0.1615 -0.0013 35 O1 1s 0.1504 -0.1716 -0.2851 -0.0545 -0.7697 -0.2565 -0.4056 0.0693 -0.2258 -0.0026 36 O1 2px -0.0650 -0.0956 -0.0758 -0.0147 -0.0402 -0.0889 -0.1246 -0.0602 0.0113 0.0347 37 O1 2px -0.1832 0.2285 0.1471 0.0260 0.0293 0.1155 0.4957 0.1877 -0.0368 -0.1599 38 O1 2px -0.1143 0.1561 -0.0885 0.1554 0.1869 0.2399 0.0698 0.0205 0.1502 -0.0948 39 O23 1s -0.3262 0.2757 0.2749 -0.2680 0.5200 -0.9962 0.0612 0.2689 -0.2418 0.0586 40 O23 1s -0.1760 0.1538 0.2125 -0.3261 0.5463 -0.9346 0.0883 0.5574 -0.3555 0.2342 41 O23 2px 0.1133 -0.4788 0.0032 0.0320 -0.1161 0.1141 0.0000 -0.0475 -0.0256 -0.0070 42 O23 2px -0.2127 0.8718 0.0083 -0.0667 0.2799 -0.1565 -0.0071 0.2139 0.0955 0.0732 43 O23 2px 0.0172 0.4275 -0.2288 -0.0736 -0.0089 -0.2630 -0.1356 0.0748 -0.1163 -0.1278 44 O23 2py -0.1417 0.1690 -0.0678 0.0592 0.0821 0.1397 -0.0929 -0.1287 -0.0493 -0.0282 45 O23 2py -0.0913 -0.2495 0.1297 -0.1173 -0.1815 -0.1300 0.2812 0.5445 0.1861 0.1583 46 O23 2py -0.1502 -0.0678 -0.0578 -0.2189 0.0308 -0.4729 0.0721 0.1891 -0.1980 0.0059 47 N1 1s -0.0571 -0.0091 -0.1366 0.2887 0.0263 -0.0710 0.0106 0.0031 -0.0231 -0.0136 48 N1 2px 0.1836 0.0624 0.2360 -0.4392 -0.0969 0.1151 -0.0086 -0.0162 -0.0168 0.0195 49 N1 2px 0.0496 -0.0614 -0.3911 0.9569 0.1444 -0.0533 -0.0395 0.0541 -0.3862 -0.0356 50 N1 2py 0.2022 -0.0496 0.4014 -0.7582 -0.1254 0.1896 -0.0263 -0.0258 -0.0264 0.0048 51 N1 2py 0.5002 -0.1901 -0.5868 1.6378 0.0317 -0.0393 0.0404 0.1803 -0.6332 -0.0952 52 N1 2pz 0.2094 0.0130 0.3125 -0.6487 -0.0893 0.1691 -0.0451 -0.0050 -0.0801 0.0242 53 N1 2pz 0.2992 -0.1703 -0.4802 1.4423 -0.0080 -0.2217 -0.0408 0.2446 -0.7453 -0.0169 54 N2 1s 0.0416 0.0119 0.2162 0.0801 -0.0435 -0.0249 -0.0028 -0.0099 -0.0061 -0.0012 55 N2 2px 0.2175 -0.0013 0.7117 0.2360 -0.2080 -0.0565 -0.0178 -0.0335 0.0270 0.0209 56 N2 2px 0.4528 -0.2163 -1.2621 -0.5768 0.0857 0.0109 0.0774 -0.0066 0.3602 0.0275 57 N2 2pz -0.1617 -0.0187 -0.4964 -0.1835 0.1310 0.0520 0.0173 0.0481 -0.0462 -0.0153 58 N2 2pz -0.3043 0.1808 0.9083 0.4581 -0.0232 -0.1117 -0.1044 0.0802 -0.3538 -0.0549 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.0109 0.0033 0.4036 -0.0155 -0.0095 -0.0325 -0.2806 0.1046 0.0031 0.1204 2 FE 1s -0.0451 0.0141 1.8941 -0.0695 -0.0527 -0.1813 -1.5591 0.5497 0.0215 0.7307 3 FE 1s 0.0280 -0.0146 -1.9936 0.0696 0.0811 0.2562 2.2225 -0.4783 -0.0446 -1.1611 4 FE 1s 0.3727 0.0579 0.6444 -0.0580 -0.1949 -0.8362 -7.1165 3.1787 0.1436 5.6628 5 FE 1s -0.0800 -0.0151 -0.2881 0.0220 0.0268 0.2637 2.0913 -2.2675 -0.0225 -2.0390 6 FE 1s -0.0286 -0.0012 0.0232 -0.0017 0.0066 0.0170 0.1542 0.0496 -0.0023 -0.0214 7 FE 2px 0.0017 0.0501 0.0003 -0.0040 -0.0004 -0.0009 0.0007 0.0000 0.0052 -0.0002 8 FE 2px 0.0228 0.6845 0.0047 -0.1311 0.0838 -0.0821 0.0110 0.0052 0.1536 0.0021 9 FE 2px -0.0306 -0.9891 -0.0077 0.2358 -0.2039 0.0954 -0.0103 -0.0082 -0.3116 0.0008 10 FE 2px 0.0372 0.7065 -0.0018 -2.1281 1.5202 0.6204 -0.1270 -0.0155 0.1310 -0.0296 11 FE 2px 0.0058 0.0990 -0.0017 0.1524 0.1293 -0.0969 -0.0004 -0.0047 -0.1262 -0.0200 12 FE 2pz -0.0099 0.0012 -0.0155 -0.0009 0.0004 -0.0006 -0.0025 0.0058 0.0002 0.0009 13 FE 2pz -0.1328 0.0112 -0.2167 -0.0110 0.0059 0.0129 0.0811 -0.0893 0.0022 0.0980 14 FE 2pz 0.1709 -0.0145 0.3479 0.0139 -0.0135 -0.0268 -0.1970 0.0478 0.0014 -0.1361 15 FE 2pz -0.2877 0.0134 0.0640 -0.0150 0.0978 0.2341 2.1754 0.6537 -0.0824 -1.4158 16 FE 2pz 0.1802 -0.0014 0.0813 0.0121 -0.0444 -0.1973 -1.7737 0.6244 0.0210 0.4501 17 FE 3d0 -0.0046 -0.0033 0.1683 -0.0012 0.0059 0.0129 0.1392 0.0940 -0.0051 -0.0352 18 FE 3d0 0.0369 0.0101 -0.5252 0.0033 -0.0196 -0.0437 -0.4833 -0.3054 0.0170 0.1748 19 FE 3d0 -0.2028 -0.0235 0.6165 -0.0094 0.0104 0.0971 1.0810 -0.5955 0.0090 -0.0722 20 FE 3d1+ -0.0006 0.0336 0.0012 -0.2951 0.0406 0.0212 -0.0036 -0.0043 -0.0674 -0.0023 21 FE 3d1+ -0.0020 -0.0048 0.0044 1.4607 -0.3569 -0.2911 0.0478 0.0224 0.4925 0.0106 22 FE 3d1+ -0.0241 0.6191 0.0036 -0.6683 -0.9408 -0.8578 0.1218 -0.0069 -1.0657 0.1149 23 FE 3d2+ 0.0034 -0.0942 -0.0010 0.0296 0.0030 -0.1502 0.0173 -0.0016 0.0348 0.0045 24 FE 3d2+ -0.0089 0.2428 -0.0011 -0.4465 0.0939 0.7022 -0.0865 -0.0009 -0.2552 -0.0266 25 FE 3d2+ 0.0146 -0.7587 0.0052 0.3750 0.7764 -1.8758 0.2027 0.0159 0.6402 0.1283 26 FE 4f0 -1.0399 -0.0101 -0.0278 0.0042 -0.0076 -0.0171 -0.1741 -0.0646 0.0063 0.0397 27 FE 4f1+ 0.1173 -0.2837 -0.0053 -0.2433 0.1137 0.1101 -0.0179 -0.0026 -0.0209 -0.0021 28 FE 4f2+ 0.1529 0.1216 0.0074 0.2610 -0.1795 -0.0049 0.0071 -0.0017 -0.0120 0.0019 29 FE 4f3+ 0.9197 0.0155 0.0645 0.0096 -0.0110 -0.0003 -0.0426 -0.1127 0.0010 -0.0133 30 H1 1s -0.0308 0.6494 0.6163 0.5106 0.5100 0.1246 0.1249 -0.1222 0.0738 0.1369 31 H1 1s -0.0720 0.4290 -0.0078 -0.0172 -1.2879 -0.7057 0.5811 0.5188 0.9030 -1.5854 32 H2 1s -0.0355 -0.6775 1.2004 -0.5070 -0.4903 -0.0574 0.3224 -0.2357 -0.0836 0.2389 33 H2 1s -0.1325 -0.4269 -0.0442 0.0249 1.3525 0.8306 0.7428 0.9310 -1.0192 -3.0996 34 O1 1s 0.0139 -0.2997 -0.3659 0.8067 -0.3901 -0.0093 0.3976 0.2321 -0.6846 0.4276 35 O1 1s 0.0004 -0.4416 -0.5957 1.3490 -0.8120 0.0981 0.7421 0.4804 -1.6131 0.8828 36 O1 2px -0.0125 0.2627 0.1424 0.2406 -0.3068 -0.1853 0.1436 0.2393 0.2496 -0.2559 37 O1 2px 0.0658 -0.8282 -0.4900 -1.1329 0.9060 0.6816 -0.8074 -0.8090 -0.8016 1.0003 38 O1 2px 0.0777 -0.1905 0.0270 -0.3294 -0.2973 0.4156 -1.0465 0.6820 -0.3668 1.0426 39 O23 1s 0.0347 0.3123 -0.7154 -0.8145 0.4536 0.1208 0.7676 0.4864 0.6658 0.7793 40 O23 1s 0.0501 0.4601 -1.1590 -1.3560 0.9435 0.1184 1.4710 1.0242 1.5692 1.5866 41 O23 2px 0.0074 0.1760 -0.1311 0.0578 -0.2999 0.2982 -0.1250 -0.2192 0.3152 0.2370 42 O23 2px -0.0485 -0.5179 0.4588 -0.3106 0.6979 -0.6936 0.7221 0.7501 -0.9552 -0.9530 43 O23 2px -0.1083 -0.6076 -0.0286 0.3034 -0.6982 -0.0316 1.0501 -0.6759 0.1544 -0.9835 44 O23 2py 0.0084 0.2036 -0.2263 0.2415 -0.2114 -0.4184 -0.1340 -0.3923 0.1479 0.4665 45 O23 2py -0.0690 -0.6759 0.7906 -1.1151 0.7931 1.4256 0.9995 1.3218 -0.5493 -1.8375 46 O23 2py -0.1528 0.1214 -0.0554 -0.5461 0.1338 0.9255 1.6090 -1.2113 -0.5758 -1.8047 47 N1 1s 0.0032 -0.0614 -0.0279 0.0260 -0.0068 -0.0331 0.0259 -0.0621 0.0180 -0.0924 48 N1 2px 0.0013 0.1452 0.0788 -0.1067 0.2878 -0.2816 -0.1703 -0.1934 0.6754 -0.1627 49 N1 2px -0.0500 -0.0542 0.0963 0.3277 0.0952 0.4109 -0.1276 0.0172 0.8272 -0.0494 50 N1 2py -0.0039 0.1563 0.1334 -0.0501 -0.2838 0.4396 -0.3967 -0.2966 -0.2347 -0.1860 51 N1 2py -0.0973 -0.1328 0.1671 -0.2578 0.2403 -0.4125 -0.1196 0.0612 0.0808 0.1521 52 N1 2pz -0.0202 0.1770 0.0589 -0.0270 -0.1012 -0.2319 0.5306 0.3464 -0.4248 0.2186 53 N1 2pz 0.0257 -0.0376 -0.3185 -0.0024 0.2034 -0.0655 0.0461 0.4705 0.0864 0.3601 54 N2 1s 0.0004 0.0671 -0.0148 -0.0294 0.0047 0.0352 0.0083 -0.0309 -0.0187 -0.0497 55 N2 2px 0.0016 0.2194 -0.0788 -0.1026 -0.0788 0.2947 0.1798 0.1968 0.1191 0.1502 56 N2 2px 0.0556 -0.1698 -0.0913 -0.0305 0.2735 -0.1073 0.1024 -0.0093 0.4754 -0.0050 57 N2 2pz -0.0104 -0.1840 0.0302 0.0265 0.1303 0.3056 0.2274 0.2027 0.4055 0.1451 58 N2 2pz 0.0010 0.0789 -0.1595 -0.0195 -0.1907 0.0676 0.0280 0.2570 -0.1012 0.2524 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.0090 0.0000 0.1791 0.0563 -0.0934 0.0175 -0.0011 -0.0002 0.0286 -0.0036 2 FE 1s 0.0528 0.0017 1.1620 0.3679 -0.6977 -0.0909 0.0207 0.0035 -0.0608 0.0131 3 FE 1s -0.0730 -0.0066 -2.0230 -0.6440 1.1620 0.0884 -0.0310 -0.0064 0.0899 -0.0256 4 FE 1s 0.4046 0.0678 2.4785 0.7312 0.2047 0.7154 0.0244 -0.0009 0.9661 -0.0361 5 FE 1s -0.1772 -0.0235 0.3237 0.1263 0.1115 1.9670 -0.1586 -0.0224 1.9147 -0.1792 6 FE 1s 0.0002 -0.0004 -0.0257 -0.0073 -0.1436 -0.8983 0.0710 0.0128 -0.6175 0.0599 7 FE 2px 0.0069 0.0023 0.0046 -0.0170 -0.0010 -0.0049 -0.0239 -0.0682 -0.0067 -0.0599 8 FE 2px -0.1228 0.1991 -0.0421 0.1157 0.0034 -0.0017 0.0006 0.0255 -0.0027 -0.0097 9 FE 2px 0.1913 -0.4456 0.0878 -0.2580 -0.0071 -0.0027 -0.0271 -0.1165 -0.0035 -0.0607 10 FE 2px -0.0696 1.3479 -0.1195 0.4105 0.0018 -0.0221 -0.2932 0.5702 -0.0304 -0.4104 11 FE 2px -0.2123 1.1690 0.2497 -0.7925 0.0039 0.0989 0.8836 -0.0464 0.0159 0.3523 12 FE 2pz -0.0001 0.0004 0.0061 0.0026 0.0040 0.1302 -0.0124 -0.0017 0.1337 -0.0125 13 FE 2pz 0.0050 0.0039 -0.1949 -0.0611 0.0615 -0.1018 0.0069 0.0013 0.0068 -0.0019 14 FE 2pz -0.0108 -0.0054 0.5883 0.1883 -0.2337 0.3557 -0.0266 -0.0035 0.1367 -0.0081 15 FE 2pz -0.0549 -0.0170 -2.8214 -0.8940 0.3582 -2.0216 0.1445 0.0180 -1.2366 0.0843 16 FE 2pz 0.0422 -0.0021 -0.5250 -0.1845 1.1770 2.4310 -0.2466 -0.0441 1.0418 -0.1405 17 FE 3d0 0.0000 0.0011 0.0317 0.0108 -0.1319 0.0232 -0.0010 0.0001 0.0202 -0.0013 18 FE 3d0 0.0041 -0.0016 -0.1623 -0.0585 0.7221 -0.1412 0.0071 0.0002 -0.0778 0.0036 19 FE 3d0 -0.0193 0.0136 1.4662 0.5328 -4.9757 1.3056 -0.0992 -0.0165 -0.0041 0.0218 20 FE 3d1+ 0.0652 -0.0958 -0.0116 0.0376 0.0014 0.0045 0.0430 -0.0009 -0.0014 -0.0040 21 FE 3d1+ -0.3131 0.3967 0.0323 -0.1164 -0.0037 -0.0258 -0.2336 -0.0254 0.0107 0.0570 22 FE 3d1+ -0.7726 -2.3188 -0.1694 0.4913 0.0086 0.0319 0.2601 0.5899 -0.0245 -0.1211 23 FE 3d2+ -0.0142 -0.1413 -0.0336 0.1039 0.0027 -0.0033 -0.0227 -0.0322 0.0005 -0.0023 24 FE 3d2+ 0.1829 0.6086 0.1830 -0.5664 -0.0113 0.0171 0.1248 0.1599 -0.0086 -0.0431 25 FE 3d2+ -1.3121 -1.7946 -1.0545 3.3035 0.0589 -0.0080 -0.1938 0.2348 0.1301 1.2776 26 FE 4f0 0.0000 -0.0007 0.1277 0.0409 0.0073 0.0258 -0.0027 -0.0009 0.0090 -0.0001 27 FE 4f1+ 0.0208 0.0082 -0.0064 0.0253 0.0001 -0.0005 -0.0167 0.0256 0.0009 -0.0006 28 FE 4f2+ -0.0197 -0.0733 0.0073 -0.0172 -0.0016 -0.0002 -0.0110 0.0234 -0.0007 -0.0127 29 FE 4f3+ -0.0061 -0.0028 0.1344 0.0447 -0.0611 0.0130 -0.0014 0.0014 -0.0040 0.0008 30 H1 1s -0.0419 -0.0929 -0.3335 0.2829 0.3495 -0.0481 -0.3882 -0.0484 0.1138 -0.3729 31 H1 1s -0.3335 0.6930 -0.1327 -0.4236 -0.0587 -0.4613 1.7330 0.1941 -0.6453 2.1275 32 H2 1s 0.0649 0.1025 -0.3406 -0.5153 0.7096 0.0258 0.4025 0.0489 0.2857 0.3427 33 H2 1s 0.0729 -0.7867 -0.5352 0.2390 -0.2083 -1.4428 -1.6645 -0.1817 -1.6732 -1.9845 34 O1 1s -0.0287 -0.6073 -0.6152 -0.8610 -0.0753 0.0856 -0.0587 -0.0084 -0.0374 -0.2519 35 O1 1s -0.0086 -1.5324 -1.3942 -1.9524 0.1033 0.1577 -0.3707 -0.0374 -0.0217 -1.0205 36 O1 2px -0.1094 0.0467 -0.2368 0.0056 0.1201 -0.0582 -0.0245 0.0101 -0.0109 0.0158 37 O1 2px 0.4695 -0.0168 1.3071 0.1176 -0.7443 0.3742 0.0044 -0.0219 0.1305 -0.2276 38 O1 2px 0.3949 -0.5940 0.2107 -0.0097 -0.3551 0.7640 -2.0866 -0.0799 0.6249 -2.5522 39 O23 1s 0.1350 0.6409 -1.7992 0.0897 -0.1115 0.1901 0.0267 -0.0016 -0.0044 0.2433 40 O23 1s 0.2310 1.6003 -4.0833 0.1920 0.3125 0.4351 0.3075 0.0145 0.2130 0.9794 41 O23 2px 0.3303 0.0169 0.1415 0.2840 -0.1150 0.0568 0.0221 -0.0275 0.0154 0.0337 42 O23 2px -0.9707 -0.2463 -1.0374 -0.9275 0.7266 -0.3790 -0.1169 0.1907 -0.1635 -0.1874 43 O23 2px 0.5270 -2.9448 -1.0625 2.7538 0.3344 -1.1195 -1.2931 -0.3411 -0.8172 -0.8012 44 O23 2py -0.2829 0.0621 0.3714 0.0774 -0.2038 0.0890 -0.0501 0.0281 0.0230 0.0022 45 O23 2py 0.9661 0.0583 -2.0720 -0.6809 1.2684 -0.6251 0.1347 -0.1346 -0.2732 -0.1553 46 O23 2py -0.1218 0.9579 0.2349 -1.7809 0.4990 -1.8542 -1.4605 0.1475 -1.5351 -2.2939 47 N1 1s -0.0080 -0.0146 0.0574 -0.0383 0.0806 1.0266 -0.9903 -0.4959 -0.9059 0.7899 48 N1 2px 0.4495 -0.6747 -0.0229 -0.8495 -0.1473 0.0800 -0.1743 0.7262 0.0234 0.1793 49 N1 2px 0.9751 0.4222 0.4576 -1.2044 -0.7491 -0.0936 0.1041 -1.1999 -0.2084 -0.4136 50 N1 2py -0.6367 0.1604 -0.5132 0.0084 -0.2446 0.1334 0.1641 -0.8098 0.0000 -0.0074 51 N1 2py -1.0994 -0.5353 -0.2736 1.2267 -1.2464 -0.1408 -0.4620 1.2352 -0.2385 0.2729 52 N1 2pz 0.4543 0.2409 0.5246 0.3332 0.5180 0.1874 -0.3578 0.3857 -0.4859 0.1411 53 N1 2pz 0.6334 0.5090 0.2243 0.2543 1.5559 -1.3180 0.3682 -0.6508 0.4744 -0.2079 54 N2 1s -0.0056 0.0139 0.0050 0.0614 0.0485 0.6502 0.7868 0.4610 -0.5886 -0.6502 55 N2 2px -0.2947 -0.1875 0.3471 -0.1772 0.1358 -0.0701 0.0695 -0.3368 0.0097 0.0767 56 N2 2px -0.4764 -0.2562 -0.1933 0.3744 0.7338 0.0291 -0.3666 0.4723 0.1568 -0.0094 57 N2 2pz -0.4247 -0.2300 0.3379 -0.0775 0.2551 0.1355 0.2866 -0.4019 -0.2613 -0.0879 58 N2 2pz -0.5883 -0.5006 0.1922 -0.1646 0.7766 -0.6772 -0.1249 0.7027 0.2570 0.1744 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0398 0.0036 0.0787 0.0017 -0.0065 0.0070 2.4268 -0.1012 2 FE 1s 0.1297 0.0004 -0.0293 0.0116 -0.0598 0.0042 2.4887 -0.1172 3 FE 1s -0.3261 0.0022 0.1521 -0.0192 0.1015 0.0005 -1.5574 0.0976 4 FE 1s 2.2137 -0.0546 -1.9957 0.0371 -0.1789 -0.0067 1.3426 -0.2570 5 FE 1s -1.0350 -0.0036 -0.7878 0.0855 -0.4884 0.0017 -0.5258 -1.8964 6 FE 1s 0.2343 0.0012 0.2878 -0.0312 0.1727 0.0028 0.1159 1.9271 7 FE 2px -0.0001 0.1071 -0.0041 1.7003 0.2923 0.3457 -0.0015 0.0002 8 FE 2px -0.0006 0.0223 -0.0008 1.1580 0.1992 0.2489 -0.0011 0.0002 9 FE 2px 0.0021 0.0970 -0.0039 -0.6697 -0.1153 -0.1631 0.0007 -0.0002 10 FE 2px -0.0017 -0.5892 0.0128 -0.0128 -0.0111 1.4497 -0.0047 -0.0013 11 FE 2px -0.0055 -0.2533 0.0281 0.8030 0.1622 -3.7117 0.0116 0.0089 12 FE 2pz -0.0223 0.0010 -0.0480 -0.2997 1.7315 0.0103 -0.0150 0.0019 13 FE 2pz -0.0316 -0.0008 -0.0113 -0.2088 1.2060 0.0068 -0.0310 -0.0010 14 FE 2pz 0.0764 0.0032 -0.0322 0.1291 -0.7455 -0.0033 0.0705 0.0051 15 FE 2pz -0.6956 -0.0097 0.5605 -0.1071 0.6093 -0.0046 -0.3152 -0.1821 16 FE 2pz -2.2332 0.0715 1.2058 0.0564 -0.3379 0.0055 -0.1781 0.2121 17 FE 3d0 0.0037 -0.0001 -0.0097 -0.0002 0.0011 0.0000 -0.0005 0.0011 18 FE 3d0 0.0284 0.0026 0.1233 -0.0066 0.0375 0.0007 -0.0251 0.0130 19 FE 3d0 -1.6486 -0.0667 -2.2276 0.0633 -0.3594 -0.0151 0.2588 -0.3430 20 FE 3d1+ -0.0007 -0.0029 0.0005 -0.0042 -0.0006 -0.0075 0.0000 0.0001 21 FE 3d1+ 0.0030 0.0396 -0.0030 0.0494 0.0081 0.0206 -0.0001 -0.0009 22 FE 3d1+ -0.0057 0.1470 -0.0090 -0.1211 -0.0229 0.4260 -0.0010 0.0007 23 FE 3d2+ 0.0004 -0.0021 -0.0001 0.0008 0.0001 -0.0017 0.0000 0.0000 24 FE 3d2+ -0.0015 0.0289 -0.0004 -0.0278 -0.0046 0.0210 0.0001 0.0001 25 FE 3d2+ -0.0155 -1.0315 0.0467 0.4480 0.0823 -1.0243 0.0031 0.0015 26 FE 4f0 -0.0002 0.0012 -0.0007 0.0013 -0.0059 0.0003 0.0085 0.0031 27 FE 4f1+ -0.0005 0.0048 -0.0007 -0.0019 0.0004 0.0030 0.0000 0.0000 28 FE 4f2+ 0.0012 0.0030 0.0001 0.0006 0.0009 -0.0069 0.0000 0.0000 29 FE 4f3+ -0.0124 -0.0003 0.0010 0.0022 -0.0057 -0.0006 0.0065 0.0026 30 H1 1s 0.1425 -0.1514 -0.1995 0.0226 -0.0125 0.0248 -0.0046 -0.0017 31 H1 1s -0.6669 0.7330 1.4021 0.2522 0.2188 -0.8127 -0.1364 0.0778 32 H2 1s 0.2610 0.1288 -0.4043 -0.0142 -0.0323 -0.0239 -0.0078 -0.0031 33 H2 1s -1.2080 -0.6062 2.8158 -0.3416 0.2666 0.8155 -0.2851 0.1519 34 O1 1s -0.1705 0.1830 -0.1523 -0.0731 -0.0112 0.1343 -0.0497 0.0299 35 O1 1s -0.3121 0.4719 -0.5570 -0.3063 -0.0168 0.4870 -0.1418 0.0641 36 O1 2px -0.0181 0.0079 0.0161 0.0339 0.0025 -0.0054 -0.0157 -0.0053 37 O1 2px 0.1561 -0.1255 -0.2457 -0.1125 -0.0912 0.1050 0.1556 0.0204 38 O1 2px 0.3126 -0.4231 -1.5721 -0.6769 -0.3755 2.7053 0.1711 -0.2997 39 O23 1s -0.3551 -0.2015 -0.2767 0.0711 0.0169 -0.1367 -0.0983 0.0609 40 O23 1s -0.6785 -0.5353 -1.0304 0.2852 0.1306 -0.4924 -0.2786 0.1311 41 O23 2px 0.0178 -0.0137 -0.0157 0.0082 0.0046 0.0395 0.0155 0.0052 42 O23 2px -0.1516 0.0385 0.2465 -0.0275 0.0675 -0.2439 -0.1553 -0.0195 43 O23 2px -0.2452 -0.9002 1.5675 -0.6760 0.1025 2.8115 -0.1907 0.2884 44 O23 2py 0.0314 0.0177 -0.0297 0.0328 0.0115 -0.0289 0.0271 0.0090 45 O23 2py -0.2655 -0.1568 0.4385 -0.1578 0.0945 0.2633 -0.2707 -0.0347 46 O23 2py -0.4180 0.1818 2.6592 -0.5368 0.3092 1.5127 -0.3202 0.5067 47 N1 1s 0.6605 -0.0793 -0.0522 0.0258 -0.0330 -0.1677 0.0205 0.1606 48 N1 2px 0.2487 -0.9000 0.1446 0.1132 0.0345 -0.1597 0.0060 0.0459 49 N1 2px -0.5738 2.2167 -0.5570 -0.5265 -0.1044 1.1549 0.0630 -0.2865 50 N1 2py 0.4365 0.1237 0.1900 -0.0367 0.0172 0.0497 0.0093 0.0792 51 N1 2py -1.0144 -0.5158 -0.7995 0.1623 0.0172 -0.0392 0.1153 -0.4893 52 N1 2pz -0.7242 0.4139 -0.3265 0.0201 0.0116 -0.1240 0.0066 0.0376 53 N1 2pz 2.6823 -0.8615 1.2331 -0.1302 0.1556 0.7007 0.0488 -0.1811 54 N2 1s 0.3272 0.0764 -0.0359 -0.0171 -0.0212 0.1696 0.0102 0.0830 55 N2 2px -0.2516 -0.3567 -0.0972 0.0319 -0.0077 -0.0400 -0.0054 -0.0449 56 N2 2px 0.5820 0.7179 0.4387 -0.1270 -0.0203 0.5604 -0.0683 0.2800 57 N2 2pz -0.3636 -0.4341 -0.1399 -0.0228 0.0000 0.1206 0.0029 0.0198 58 N2 2pz 1.3406 0.9142 0.5683 0.0864 0.1090 -0.6862 0.0274 -0.0910 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9913 1.9892 1.9853 1.9786 1.9774 1.9736 1.0119 0.9734 0.0200 0.0178 1 FE 2py 0.0626 -0.1106 -0.0927 0.0132 -0.0044 0.0220 0.0010 0.0023 -0.0273 0.0043 2 FE 2py 0.4106 -0.7313 -0.6207 0.0901 -0.0301 0.1515 0.0072 0.0170 -0.2230 0.0365 3 FE 2py 0.2249 -0.3602 -0.3535 0.0296 -0.0103 0.0639 -0.0108 -0.0060 0.0809 0.0040 4 FE 2py 0.0686 -0.0489 0.1129 -0.0230 0.0077 -0.0545 0.0165 -0.0072 0.3256 -0.1270 5 FE 2py 0.0393 -0.1537 0.2583 0.0543 -0.0153 0.0049 0.0532 0.0442 -0.0832 0.0019 6 FE 3d2- -0.0134 -0.0348 0.0375 -0.0620 0.0172 0.0622 -1.2048 0.4008 -0.1812 -0.0202 7 FE 3d2- -0.0060 -0.0404 0.0498 -0.0477 0.0131 0.0347 -0.3159 0.1129 0.1837 -0.0108 8 FE 3d2- 0.0192 -0.1129 0.1903 0.0365 -0.0125 0.0549 0.0924 0.0637 -0.0504 0.0652 9 FE 3d1- -0.0340 -0.0491 0.0589 0.0609 -0.0202 0.1113 -0.4248 -1.2019 0.1508 0.0770 10 FE 3d1- -0.0213 -0.0631 0.0824 0.0508 -0.0158 0.0584 -0.1011 -0.3100 -0.1076 -0.1375 11 FE 3d1- 0.0258 -0.0993 0.1695 0.0492 -0.0141 0.0326 0.0611 0.0674 -0.1516 0.0520 12 FE 4f3- -0.0010 0.0015 0.0018 -0.0010 -0.0034 -0.0003 0.0001 0.0001 -0.0016 0.0003 13 FE 4f2- 0.0029 -0.0016 -0.0002 0.0034 -0.0010 -0.0028 -0.0011 -0.0002 -0.0096 -0.0023 14 FE 4f1- 0.0015 0.0000 0.0002 -0.0009 0.0003 -0.0033 -0.0004 0.0000 0.0042 0.0007 15 H2 1s -0.1115 -0.1168 0.0101 -0.0153 0.0117 -0.3421 -0.0352 -0.0453 0.0345 -0.5841 16 H2 1s -0.0298 0.0726 -0.1553 -0.0220 0.0096 -0.1487 -0.0704 -0.0645 0.1004 -0.6906 17 O1 2py 0.0349 -0.0218 0.0174 -0.5467 -0.2145 0.0420 0.0458 -0.0628 -0.6576 -0.1435 18 O1 2py 0.0251 -0.0108 -0.0012 -0.4591 -0.1828 0.0383 0.0394 -0.0616 0.3941 0.1079 19 O1 2py -0.0198 0.0908 -0.1577 -0.1234 -0.0539 -0.0026 -0.0389 -0.0417 0.1899 0.0478 20 O23 1s 0.5476 0.3045 0.0559 0.0448 -0.0114 -0.0656 -0.0827 -0.0671 -0.2018 -0.3882 21 O23 1s -0.6702 -0.2782 -0.1939 -0.1257 0.0325 0.1430 0.1286 0.0898 0.1053 0.2483 22 O23 2px -0.0456 0.0635 -0.0317 0.2307 -0.7165 0.2934 0.0067 0.1043 0.7663 -0.4385 23 O23 2px -0.0560 0.0557 -0.0476 0.1864 -0.6024 0.2400 0.0163 0.1048 -0.4068 0.0344 24 O23 2px 0.0039 -0.0064 0.0284 0.0327 -0.1637 0.0459 0.0307 0.0345 -0.1913 -0.0238 25 O23 2py -0.0085 0.0653 -0.0216 -0.1038 0.3880 0.6360 0.1040 0.0540 -0.0176 -1.0508 26 O23 2py -0.0460 0.0736 -0.0862 -0.0949 0.3300 0.5290 0.1072 0.0584 0.1159 0.2799 27 O23 2py -0.0332 0.1707 -0.2663 -0.0442 0.0991 0.0847 -0.0245 -0.0234 0.0696 0.0587 28 N1 1s 0.0254 -0.0991 0.1627 0.0261 -0.0078 0.0204 0.0217 0.0227 -0.0459 -0.0064 29 N1 2px -0.0654 0.2472 -0.4177 -0.0669 0.0151 -0.0500 -0.0729 -0.0602 0.1037 0.0078 30 N1 2px -0.0642 0.2567 -0.4313 -0.0573 0.0206 -0.0603 -0.1052 -0.0970 0.0669 -0.0583 31 N1 2py -0.1106 0.4224 -0.7128 -0.1072 0.0352 -0.0871 -0.1174 -0.1133 0.1673 0.0058 32 N1 2py -0.1488 0.5157 -0.8785 -0.1273 0.0366 -0.0941 -0.2021 -0.1799 0.1282 -0.0669 33 N1 2pz -0.0938 0.3519 -0.5939 -0.0794 0.0241 -0.0720 -0.0955 -0.0960 0.1032 -0.0006 34 N1 2pz -0.1026 0.3830 -0.6491 -0.1201 0.0353 -0.0738 -0.1546 -0.1367 0.1959 -0.0545 35 N2 2py 0.0013 -0.0028 0.0051 0.0020 -0.0034 -0.0005 0.0044 -0.0045 -0.0063 -0.0039 36 N2 2py -0.0190 0.0360 -0.0663 -0.0128 0.0047 0.0052 -0.0102 -0.0059 0.0059 0.0171 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0130 0.0099 0.0076 0.0057 0.0036 0.0027 0.0022 0.0020 0.0019 0.0015 1 FE 2py 0.0000 0.0711 -0.0367 0.0564 0.0213 -0.1271 0.0047 0.0117 -0.0098 0.0478 2 FE 2py 0.0000 0.6243 -0.3311 0.5351 0.2160 -1.4033 0.0742 0.1351 -0.1184 0.6570 3 FE 2py -0.0001 -0.3910 0.2727 -0.4732 -0.2210 1.7362 -0.0727 -0.1699 0.1638 -0.9477 4 FE 2py 0.0041 -0.8605 0.4368 -0.5231 0.5531 -0.6234 -0.4174 -0.4474 -0.1172 0.5972 5 FE 2py 0.0018 -0.1128 -0.2162 0.0262 -0.3723 -0.0652 0.0021 0.0604 -0.0458 0.0967 6 FE 3d2- 0.0011 -0.3929 0.0010 0.6667 0.0960 0.1799 0.0080 0.0190 0.0028 0.1011 7 FE 3d2- -0.0006 0.6116 0.1314 -1.4705 -0.0525 -0.5574 0.0338 0.0386 -0.0222 -0.2374 8 FE 3d2- 0.0025 0.2506 -0.2685 0.1029 -0.0006 0.3510 0.0576 0.1367 0.0047 0.6962 9 FE 3d1- -0.0003 -0.1105 -0.7404 -0.0645 -0.0114 0.1050 -0.0453 -0.0702 0.0107 0.0279 10 FE 3d1- -0.0011 0.1990 1.5058 -0.0533 0.3137 -0.4149 0.2276 0.3462 -0.0417 0.0474 11 FE 3d1- -0.0033 0.0458 -0.0353 0.1138 -0.0914 0.3447 0.1252 0.2050 0.0229 0.5564 12 FE 4f3- -0.0212 0.0073 -0.0053 0.0125 0.0080 -0.0646 -0.8623 0.6453 0.9113 -0.0288 13 FE 4f2- 0.0006 -0.0191 0.0029 -0.0326 0.0081 -0.0256 1.0744 0.3375 0.7665 -0.1962 14 FE 4f1- -0.0003 -0.0042 -0.0258 -0.0155 0.0176 0.0140 0.0399 1.0893 -0.7479 -0.4132 15 H2 1s -0.0001 0.1239 0.0619 0.2114 -0.0562 -0.3595 -0.1598 -0.3913 0.0583 -1.1746 16 H2 1s -0.0001 0.1095 0.0499 0.1409 0.0371 -0.3199 -0.2036 -0.4851 0.1074 -0.7018 17 O1 2py 0.5476 -0.1830 -0.0660 -0.2578 -0.0163 -0.0908 -0.0196 -0.0141 0.0003 0.0236 18 O1 2py -0.5154 0.2005 0.1498 0.4604 0.0267 0.2167 0.0533 0.0695 0.0047 -0.0487 19 O1 2py -0.3294 0.1426 0.1767 0.1753 0.1200 0.0063 0.1145 -0.0144 0.0200 -0.3090 20 O23 1s 0.0018 1.0155 0.2312 0.2100 -0.5355 1.1406 -0.2323 -0.1699 -0.0315 0.4660 21 O23 1s 0.0039 0.1102 -0.0561 0.1784 -0.4686 1.1358 -0.4707 -0.3852 -0.1162 0.6945 22 O23 2px 0.9250 -0.0002 -0.0975 0.2118 0.0744 0.0703 0.0764 0.1497 -0.0058 0.2111 23 O23 2px -0.8736 -0.0918 -0.1900 -0.2096 -0.1681 -0.1963 -0.3019 -0.5430 0.0503 -0.7046 24 O23 2px -0.5583 0.0386 -0.1254 -0.0496 0.0021 0.1001 -0.0155 -0.1624 -0.0507 0.0905 25 O23 2py -0.5356 -0.3744 -0.3037 -0.1585 0.0959 -0.0606 0.1168 0.2115 -0.0336 0.4138 26 O23 2py 0.5066 0.2507 -0.0261 0.5687 -0.2374 0.0963 -0.4250 -0.7922 0.1051 -1.3188 27 O23 2py 0.3208 0.3573 0.1360 0.2658 0.2468 0.1652 -0.0174 -0.1469 0.1881 -0.4661 28 N1 1s 0.0003 0.0759 -0.0609 0.0020 0.3469 0.0633 -0.0101 -0.0264 0.0054 -0.0982 29 N1 2px -0.0190 -0.0947 0.1472 -0.1055 -0.5537 -0.1625 0.0241 0.0505 -0.0077 0.1407 30 N1 2px 0.0101 -0.0922 0.4273 -0.3256 0.9768 -0.0391 -0.0914 -0.0906 0.0603 -0.1425 31 N1 2py 0.0097 -0.2258 0.3161 -0.1017 -0.9645 -0.3045 0.0299 0.0868 -0.0310 0.2965 32 N1 2py -0.0069 0.1544 0.6496 -0.5065 1.7382 0.0852 -0.0386 -0.1227 -0.0073 -0.2031 33 N1 2pz -0.0005 -0.1845 0.2710 -0.0705 -0.7697 -0.2087 0.0403 0.1052 -0.0312 0.2828 34 N1 2pz 0.0006 0.0611 0.5014 -0.4583 1.4072 -0.0508 -0.0926 -0.0829 -0.0478 -0.0967 35 N2 2py -0.0105 -0.0317 0.0309 0.0394 -0.0037 -0.0110 -0.0046 0.0000 -0.0071 0.0271 36 N2 2py 0.0072 0.1566 -0.0454 0.0273 0.0244 0.0724 0.0000 0.0628 0.0109 0.0204 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0040 0.0006 -0.0008 -0.0004 0.0057 0.0004 0.0043 0.0051 -0.0171 0.0006 2 FE 2py -0.1375 0.0983 -0.0557 -0.0085 0.1350 -0.0016 -0.1906 0.1392 0.1352 0.0137 3 FE 2py 0.2497 -0.2219 0.0448 0.0173 -0.2756 -0.0014 0.3473 -0.3417 -0.2959 -0.0254 4 FE 2py -2.1230 1.4385 0.7771 -0.0100 -0.0006 0.0534 -0.4981 1.2612 0.4176 0.4599 5 FE 2py 0.1384 0.1383 -0.1257 -0.0282 -0.1099 0.0567 -0.6626 1.0080 -0.7637 -0.7975 6 FE 3d2- -0.0805 -0.0190 0.1438 0.0012 -0.0409 0.0114 -0.0338 0.1409 -0.1094 -0.0113 7 FE 3d2- 0.5575 -0.0227 -0.6729 -0.0096 0.2739 -0.0576 0.0286 -0.6603 0.6069 0.0753 8 FE 3d2- -0.3482 -0.9001 1.6696 0.0100 -0.5734 0.2214 0.5394 2.2378 -3.5206 -0.3957 9 FE 3d1- -0.3333 0.0205 0.0248 0.0043 -0.0649 -0.0007 0.1003 -0.0585 0.0316 -0.0371 10 FE 3d1- 1.5548 -0.2612 -0.3002 -0.0288 0.4912 -0.0056 -0.4799 0.2238 -0.0765 0.2031 11 FE 3d1- -0.7608 -0.9462 -0.9010 0.0594 -1.0251 -0.1358 0.1691 -2.4458 0.4713 -0.0048 12 FE 4f3- -0.0068 0.0058 -0.0031 0.0073 0.0009 -0.0576 0.0020 0.0074 -0.0002 -0.0013 13 FE 4f2- -0.2680 0.1794 0.0212 -0.0026 0.0079 0.0016 -0.0080 0.0761 0.0210 -0.0173 14 FE 4f1- -0.2374 0.1122 0.1168 0.0040 -0.0255 0.0022 0.0216 0.0200 0.0252 0.0253 15 H2 1s -0.7567 -0.8812 -0.2507 -0.0117 -0.0770 0.0242 -0.0289 0.1941 -0.6373 -0.6058 16 H2 1s 0.1060 2.1731 1.3657 0.1196 -1.7389 -0.0058 1.1130 -0.9680 0.4604 2.5691 17 O1 2py -0.0252 -0.1077 0.2576 0.1692 0.1133 -0.1718 0.2432 0.1024 0.1144 -0.0339 18 O1 2py 0.1277 0.1725 -0.7314 -0.4094 -0.3154 0.4520 -0.6887 -0.4698 -0.2500 0.1505 19 O1 2py 0.3108 -0.3827 -0.2821 0.7893 0.2412 -1.3811 0.9953 -1.4380 1.9301 0.1607 20 O23 1s -1.4888 0.6802 0.2261 -0.0501 1.0959 0.0165 -0.3155 1.0355 1.1400 -0.0361 21 O23 1s -2.5062 1.4490 0.2645 -0.1289 2.6078 0.0413 -0.9377 2.5375 2.6152 -0.4443 22 O23 2px 0.2074 -0.1664 -0.4033 0.2731 0.1300 -0.3316 -0.3193 -0.0443 -0.0199 0.0608 23 O23 2px -1.0411 0.6042 1.3070 -0.6570 -0.4726 0.9247 0.9990 0.4335 -0.0791 -0.1770 24 O23 2px -0.5030 0.0285 0.6517 1.3305 -0.5962 -2.1377 -0.2747 1.1581 -1.8402 1.4177 25 O23 2py 0.3056 -0.4922 -0.1552 -0.1853 0.4569 0.1730 -0.0906 0.0331 0.2020 0.0386 26 O23 2py -1.5404 1.3624 0.7396 0.4673 -1.4660 -0.4464 0.4223 0.0690 -0.6579 -0.0082 27 O23 2py -0.2684 -0.6493 0.6670 -0.6898 -0.4694 1.2399 1.3219 -1.5115 0.7308 2.7810 28 N1 1s 0.0549 0.0016 -0.0417 -0.0011 0.0173 -0.0002 0.0126 -0.0139 -0.1233 1.0970 29 N1 2px -0.0314 -0.2913 0.4477 0.8579 -0.2724 0.6638 -0.6209 -0.0861 0.1708 -0.4532 30 N1 2px -0.2254 0.2840 -0.2937 0.5061 0.0127 0.6921 -0.8182 -0.9631 1.2563 0.9295 31 N1 2py -0.1632 -0.0347 0.3190 -0.4726 0.3640 -0.4326 -0.0867 -0.5135 -0.6259 -0.1028 32 N1 2py 0.1123 0.4213 0.1004 -0.2978 0.8441 -0.5090 -0.2328 -0.2762 0.1419 0.4837 33 N1 2pz -0.0452 -0.1945 -0.5727 -0.0145 -0.6446 0.0729 0.5849 0.6452 0.2635 0.7548 34 N1 2pz 0.0755 0.3580 -0.1261 -0.0349 0.1950 0.0875 0.6525 1.1793 0.3413 -0.7984 35 N2 2py -0.0569 0.2399 -0.2700 0.4747 0.4856 0.3765 0.4575 -0.2217 -0.4505 0.3434 36 N2 2py 0.2451 -0.0259 0.2692 0.2696 0.4655 0.5159 0.5447 0.6210 -1.0039 -0.5663 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0736 -0.0024 0.0623 0.1042 1.7324 0.3079 2 FE 2py -0.0209 0.0001 0.0104 0.0199 1.1802 0.2235 3 FE 2py 0.1136 -0.0036 0.0610 0.0995 -0.6828 -0.1493 4 FE 2py -0.4503 -0.0229 0.4103 -0.5837 0.0134 1.4584 5 FE 2py -0.2397 0.0158 -0.3417 -0.2839 0.7421 -3.7455 6 FE 3d2- -0.0372 -0.0005 -0.0009 0.0022 -0.0008 0.0014 7 FE 3d2- 0.1975 0.0055 -0.0461 -0.0288 0.0269 -0.0184 8 FE 3d2- 0.0795 -0.0806 1.2763 1.0450 -0.4255 1.0152 9 FE 3d1- -0.0135 -0.0002 0.0055 -0.0040 -0.0045 -0.0069 10 FE 3d1- 0.1097 0.0032 -0.0610 0.0434 0.0502 0.0197 11 FE 3d1- -0.6467 -0.0028 0.1144 0.1492 -0.1118 0.4222 12 FE 4f3- 0.0006 0.0366 0.0010 -0.0006 -0.0014 -0.0006 13 FE 4f2- 0.0176 0.0010 -0.0121 -0.0040 -0.0004 0.0071 14 FE 4f1- -0.0180 -0.0004 0.0006 0.0029 -0.0033 0.0038 15 H2 1s -0.3213 0.0347 -0.6366 0.2449 -0.0296 -0.0582 16 H2 1s 1.3129 -0.1987 3.6318 -1.1629 -0.4917 1.4873 17 O1 2py 0.0102 -0.0085 -0.0175 -0.0119 -0.0047 0.0283 18 O1 2py -0.0850 -0.0163 0.0506 0.0638 0.0278 -0.1991 19 O1 2py 0.2902 0.4167 -0.2438 -0.4936 -0.1705 0.9881 20 O23 1s -0.0148 0.0236 -0.4256 -0.3355 0.1193 -0.2279 21 O23 1s -0.1989 0.0967 -1.7360 -0.8785 0.5046 -0.8474 22 O23 2px -0.0038 -0.0141 0.0002 0.0173 0.0330 -0.0283 23 O23 2px 0.0679 -0.0388 0.1520 -0.1612 -0.1317 0.2642 24 O23 2px 0.3890 0.5525 2.4430 0.1332 -0.4499 1.5438 25 O23 2py 0.0130 0.0104 -0.0318 0.0054 0.0476 0.0074 26 O23 2py -0.0508 -0.0050 0.3692 -0.1493 -0.1728 0.0603 27 O23 2py 1.2590 -0.5942 3.6115 -0.7668 -1.1189 4.6492 28 N1 1s 1.3263 0.0706 -1.1858 -0.1332 0.0206 -0.2694 29 N1 2px 0.6825 1.0099 0.0727 0.1187 -0.0322 0.0479 30 N1 2px -0.9595 -1.7595 -0.3554 -0.4900 0.1584 -0.0238 31 N1 2py 0.1896 -0.5705 -0.1931 -0.7735 0.0752 -0.1032 32 N1 2py -0.0730 1.0145 0.1861 1.6917 -0.3226 1.1278 33 N1 2pz -0.4379 0.0055 -0.1849 0.7386 0.0342 -0.2105 34 N1 2pz 0.9531 -0.0106 0.3249 -1.5452 -0.1557 1.2090 35 N2 2py -0.5036 0.5852 -0.0623 -0.4861 0.0651 -0.0949 36 N2 2py 0.8064 -1.0421 0.2283 1.2626 -0.2969 0.5874 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9968 1.9905 1.9893 1.9874 1.9856 1.9767 1.9742 1.7912 1.0322 0.8595 1 FE 1s -0.5920 -0.0252 -0.0777 0.0298 -0.1320 -0.0326 -0.0965 -0.0004 0.0002 0.0060 2 FE 1s -1.0455 -0.0466 -0.1456 0.0567 -0.2561 -0.0650 -0.1932 -0.0012 0.0003 0.0095 3 FE 1s -0.6843 -0.0383 -0.1193 0.0449 -0.2019 -0.0556 -0.1672 -0.0003 0.0012 0.0300 4 FE 1s -0.0343 -0.0321 -0.0998 0.0322 -0.1229 0.1557 0.5021 0.0052 -0.0050 -0.1565 5 FE 1s -0.0374 0.1530 0.4720 -0.1552 0.6393 -0.2777 -0.8497 -0.0056 -0.0001 0.0807 6 FE 1s 0.0169 -0.0155 -0.0554 0.0212 -0.1078 0.0025 0.0139 0.0001 -0.0003 -0.0079 7 FE 2px 0.0001 -0.1143 0.0288 -0.0976 -0.0173 -0.0387 0.0124 0.0025 -0.0003 0.0000 8 FE 2px 0.0010 -0.7543 0.1886 -0.6510 -0.1146 -0.2652 0.0850 0.0180 -0.0019 -0.0001 9 FE 2px 0.0003 -0.3871 0.0925 -0.3638 -0.0620 -0.1180 0.0373 -0.0065 -0.0040 0.0002 10 FE 2px -0.0006 -0.0074 -0.0025 -0.0454 -0.0068 0.1995 -0.0637 -0.1009 -0.0032 0.0007 11 FE 2px 0.0017 -0.2280 0.1340 0.3481 0.0356 0.0150 -0.0059 0.1001 0.0170 -0.0006 12 FE 2pz -0.0024 0.0482 0.1194 -0.0053 -0.0894 0.0061 0.0237 0.0000 0.0000 0.0008 13 FE 2pz -0.0156 0.3191 0.7886 -0.0336 -0.5978 0.0420 0.1620 0.0000 -0.0001 0.0053 14 FE 2pz -0.0006 0.1602 0.3872 -0.0064 -0.3675 0.0258 0.0958 0.0000 -0.0003 -0.0062 15 FE 2pz -0.0667 0.0938 0.3213 -0.1146 0.5517 -0.1031 -0.3460 -0.0026 0.0043 0.1389 16 FE 2pz -0.0407 0.0212 0.0829 -0.0339 0.1875 0.0327 0.0891 0.0008 0.0006 0.0073 17 FE 3d0 0.0009 0.0054 0.0141 -0.0048 0.0104 -0.0253 -0.0869 0.0039 -0.0326 -1.2674 18 FE 3d0 0.0021 0.0015 0.0017 0.0008 -0.0126 -0.0091 -0.0300 0.0013 -0.0089 -0.3810 19 FE 3d0 0.0557 -0.0773 -0.2615 0.0939 -0.4466 0.0761 0.2520 0.0016 -0.0012 -0.0697 20 FE 3d1+ -0.0002 -0.0344 0.0218 0.0722 0.0083 -0.0798 0.0266 -0.9111 -0.8645 0.0183 21 FE 3d1+ 0.0015 -0.0513 0.0320 0.0882 0.0112 -0.0452 0.0165 -0.2898 -0.2543 0.0060 22 FE 3d1+ 0.0016 -0.2215 0.1317 0.3539 0.0362 -0.0697 0.0210 0.2156 0.0364 -0.0007 23 FE 3d2+ 0.0002 0.0187 -0.0138 -0.0538 -0.0071 0.0960 -0.0331 0.8575 -0.9068 0.0257 24 FE 3d2+ -0.0009 0.0314 -0.0207 -0.0622 -0.0085 0.0527 -0.0186 0.2665 -0.2649 0.0086 25 FE 3d2+ 0.0001 -0.0231 0.0122 0.0245 0.0017 0.0529 -0.0169 -0.0242 0.0093 0.0004 26 FE 4f0 0.0002 -0.0007 -0.0003 0.0013 -0.0004 0.0010 0.0035 0.0001 0.0001 -0.0008 27 FE 4f1+ 0.0001 -0.0014 0.0017 -0.0011 -0.0018 -0.0011 0.0007 0.0007 -0.0001 0.0000 28 FE 4f2+ -0.0001 0.0019 0.0002 -0.0001 0.0006 -0.0024 0.0008 0.0004 -0.0002 0.0001 29 FE 4f3+ 0.0000 -0.0010 -0.0017 -0.0001 0.0002 0.0008 0.0030 0.0000 0.0000 -0.0006 30 O1 2pz -0.0210 -0.0562 -0.0147 -0.0613 0.0049 0.5358 0.1676 -0.0999 0.0151 -0.0494 31 O1 2pz -0.0163 -0.0658 -0.0007 -0.0223 0.0073 0.4400 0.1355 -0.1037 0.0141 -0.0401 32 O1 2pz 0.0327 0.0472 -0.2335 -0.1106 -0.2950 0.1184 0.1826 -0.0809 -0.0147 -0.0365 33 O23 2pz -0.0388 0.0272 -0.0611 0.0645 0.0507 -0.2458 0.7499 0.1030 -0.0194 -0.0987 34 O23 2pz -0.0307 0.0420 -0.0615 0.0242 0.0387 -0.2042 0.6118 0.1057 -0.0173 -0.0795 35 O23 2pz 0.0681 -0.2041 -0.2840 0.2901 -0.5341 0.0695 0.4114 0.0835 0.0130 -0.0733 36 N1 1s -0.0213 -0.0381 0.1097 0.0638 0.1335 -0.0079 -0.0237 0.0190 0.0032 0.0070 37 N1 2px 0.0468 0.0889 -0.2635 -0.1553 -0.3301 0.0289 0.0587 -0.0568 -0.0193 -0.0137 38 N1 2px 0.0457 0.2248 -0.3440 -0.3502 -0.3495 -0.0069 0.0949 -0.1581 -0.0224 -0.0225 39 N1 2py 0.0811 0.1667 -0.4627 -0.2808 -0.5722 0.0252 0.1093 -0.0969 -0.0075 -0.0246 40 N1 2py 0.0803 0.1441 -0.4545 -0.2541 -0.5706 0.0653 0.1397 -0.1398 -0.0209 -0.0390 41 N1 2pz 0.0654 0.1388 -0.3722 -0.2328 -0.4592 0.0179 0.0765 -0.0779 -0.0174 -0.0329 42 N1 2pz 0.0740 0.1691 -0.4384 -0.2898 -0.5232 0.0536 0.1259 -0.1565 -0.0236 -0.0225 43 N2 1s -0.0114 0.0715 0.0021 -0.1035 0.0531 -0.0027 -0.0124 -0.0191 -0.0030 0.0038 44 N2 2px -0.0501 0.3491 0.0062 -0.5149 0.2618 -0.0181 -0.0624 -0.1127 -0.0152 0.0153 45 N2 2px -0.0500 0.4012 -0.0209 -0.5925 0.2556 -0.0226 -0.0852 -0.2014 -0.0281 0.0243 46 N2 2pz 0.0351 -0.2492 0.0005 0.3669 -0.1806 0.0147 0.0368 0.0781 0.0164 -0.0176 47 N2 2pz 0.0399 -0.2994 0.0059 0.4445 -0.2025 0.0054 0.0693 0.1572 0.0227 -0.0123 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0231 0.0178 0.0119 0.0097 0.0075 0.0051 0.0050 0.0042 0.0036 0.0034 1 FE 1s 0.2132 0.0040 0.0079 -0.1390 0.0049 0.3064 0.2314 -0.1013 -0.0253 0.1200 2 FE 1s 0.5835 0.0109 0.0282 -0.4224 0.0184 1.0722 0.8163 -0.4142 -0.0876 0.4444 3 FE 1s 0.1623 0.0037 -0.0125 -0.0297 -0.0087 -0.3399 -0.2786 0.3474 0.0108 -0.1641 4 FE 1s -2.0027 -0.0408 -0.0635 1.6595 -0.0552 -3.2020 -2.3381 0.2760 0.5467 -2.0087 5 FE 1s 3.4823 0.1232 0.0664 -5.2170 -0.1549 -3.6009 -2.5060 -3.0805 -1.4758 6.2959 6 FE 1s 0.0561 0.0051 -0.0016 -0.2223 -0.0183 -0.4871 -0.3468 -0.2187 -0.0243 0.1248 7 FE 2px 0.0011 -0.0453 -0.0121 0.0005 0.0342 0.0716 -0.0980 -0.0001 0.0456 0.0134 8 FE 2px 0.0089 -0.3754 -0.1015 0.0049 0.3138 0.6894 -0.9472 -0.0001 0.4688 0.1396 9 FE 2px -0.0040 0.1226 0.0578 -0.0090 -0.2233 -0.6465 0.8881 -0.0075 -0.5165 -0.1574 10 FE 2px -0.0192 0.9811 0.5973 0.0170 -0.6350 -0.9636 1.2699 0.0188 -1.2556 -0.2809 11 FE 2px -0.0027 -0.0271 -0.2580 -0.0031 -0.2197 -0.3221 0.4451 0.0188 0.3101 0.0888 12 FE 2pz -0.0041 0.0007 0.0005 -0.0800 -0.0036 -0.0762 -0.0541 -0.0606 0.0002 0.0216 13 FE 2pz -0.0368 0.0063 0.0041 -0.6976 -0.0331 -0.7357 -0.5219 -0.6093 0.0004 0.2301 14 FE 2pz -0.0431 -0.0065 -0.0032 0.4799 0.0271 0.6582 0.4641 0.5385 0.0068 -0.2656 15 FE 2pz 0.5573 -0.0047 0.0084 1.3085 0.0910 2.6912 1.9409 1.4687 0.2627 -1.2820 16 FE 2pz -0.5897 -0.0255 -0.0103 1.1555 0.0483 1.1813 0.8309 0.8250 0.2418 -1.0600 17 FE 3d0 -0.1495 -0.0026 0.0057 -0.3841 0.0047 0.0700 0.0372 0.7234 -0.0431 0.0872 18 FE 3d0 0.0696 0.0031 -0.0112 0.6171 -0.0152 -0.2754 -0.1683 -1.8227 0.1079 -0.2111 19 FE 3d0 -0.6242 -0.0110 -0.0132 0.3512 -0.0249 -0.7853 -0.5724 -0.2096 0.0685 -0.2456 20 FE 3d1+ -0.0029 -0.0383 -0.5857 0.0028 -0.6076 0.0613 -0.0595 0.0004 -0.1368 -0.0237 21 FE 3d1+ 0.0061 0.1035 1.3313 -0.0029 1.2157 0.0316 -0.0947 -0.0087 0.2496 0.0375 22 FE 3d1+ 0.0048 -0.4014 -0.5926 -0.0166 0.2646 0.1026 -0.1462 -0.0040 0.2548 0.0783 23 FE 3d2+ 0.0039 -0.1342 0.6053 0.0151 -0.5306 0.1181 -0.1508 0.0061 0.1112 0.0258 24 FE 3d2+ -0.0040 0.0742 -1.2436 -0.0275 0.8770 -0.3544 0.4722 -0.0069 -0.2052 -0.0459 25 FE 3d2+ -0.0028 0.2125 0.0237 -0.0055 0.0957 -0.1063 0.1236 0.0067 -0.0527 -0.0030 26 FE 4f0 -0.0072 0.0006 0.0012 -0.0012 -0.0020 -0.0105 -0.0030 -0.1160 0.0122 -0.0254 27 FE 4f1+ 0.0002 -0.0043 -0.0011 0.0049 0.0064 -0.0144 0.0371 0.0108 0.0037 -0.0042 28 FE 4f2+ 0.0013 -0.0056 0.0045 0.0056 0.0001 0.0038 0.0081 0.0245 -0.0180 0.0010 29 FE 4f3+ -0.0051 0.0030 0.0012 -0.0091 -0.0045 0.0137 0.0289 -0.0677 0.0037 -0.0214 30 O1 2pz 0.4571 -0.6788 0.1069 0.1678 0.0574 -0.3568 0.1277 0.2088 -0.0368 -0.0015 31 O1 2pz -0.1579 0.3972 0.1596 -0.1850 0.0412 0.7726 -0.2451 -0.3614 0.1932 0.0628 32 O1 2pz -0.5323 0.1286 0.1817 0.3794 0.1547 0.7928 -0.4117 0.0247 0.3695 -0.5724 33 O23 2pz 0.8755 0.7002 -0.1238 0.3445 -0.0585 -0.1462 -0.5005 0.4081 0.0218 0.0260 34 O23 2pz -0.2975 -0.4020 -0.1384 -0.3783 -0.0342 0.3775 1.1027 -0.6935 -0.1981 -0.0119 35 O23 2pz -1.0676 -0.1724 -0.1938 0.7359 -0.1294 0.1504 1.0676 0.0749 0.0651 -1.2583 36 N1 1s 0.0869 -0.0285 -0.0034 -0.1543 0.0203 0.0353 -0.0868 -0.0358 -0.1240 -0.3173 37 N1 2px -0.1905 0.1067 0.0505 0.2733 0.0470 -0.0977 0.1502 0.0923 0.2171 0.4808 38 N1 2px -0.2307 0.0205 0.4528 0.2893 0.0459 0.0756 -0.1238 0.1317 -0.3070 -1.0965 39 N1 2py -0.3282 0.0879 0.0934 0.4757 -0.1164 -0.1350 0.2213 0.1585 0.3548 0.8278 40 N1 2py -0.4014 0.1750 0.4458 0.4931 0.1440 0.1046 -0.1872 0.2314 -0.4779 -1.8637 41 N1 2pz -0.2410 0.0821 0.0626 0.4705 -0.0070 -0.1428 0.1962 0.0053 0.2889 0.6971 42 N1 2pz -0.3179 0.1709 0.5053 0.2432 0.0469 0.1836 -0.0048 0.1091 -0.4579 -1.5705 43 N2 1s 0.0420 0.0315 0.0022 -0.0753 -0.0268 -0.0569 0.0675 -0.0059 0.2236 -0.0866 44 N2 2px 0.1843 0.1417 0.1017 -0.2643 -0.1002 -0.1750 0.2479 -0.0489 0.7231 -0.2512 45 N2 2px 0.2325 0.1832 0.6394 -0.2862 0.1455 0.1162 -0.2059 -0.1876 -1.2680 0.6953 46 N2 2pz -0.1169 -0.0900 -0.0604 0.2301 0.0224 0.1293 -0.1931 -0.0261 -0.5081 0.1889 47 N2 2pz -0.1581 -0.1853 -0.5179 0.1170 -0.0414 0.0223 0.1390 0.0934 0.9597 -0.4873 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0005 0.0005 1 FE 1s -0.0433 -0.1491 -0.3154 0.0281 0.3011 -0.0405 0.6920 0.0043 -0.0239 0.0025 2 FE 1s -0.1857 -0.6398 -1.3478 0.1125 1.3468 -0.1797 3.4762 0.0212 -0.1060 0.0119 3 FE 1s 0.1672 0.5648 1.1552 -0.0639 -1.3508 0.1745 -4.3864 -0.0178 -0.0329 -0.0139 4 FE 1s 0.0583 0.1476 0.2942 -0.1576 0.9820 -0.0956 7.6719 0.0811 -0.9426 0.0206 5 FE 1s 0.6736 2.5646 5.9856 -1.1739 -2.0361 0.3733 9.8079 0.0849 1.6596 0.0404 6 FE 1s 0.0743 0.2298 0.4681 -0.0788 -0.0685 0.0192 1.1548 0.0506 -0.7778 0.0039 7 FE 2px -0.0194 0.0127 0.0046 0.0080 -0.0023 -0.0893 -0.0008 0.0097 0.0004 -0.0021 8 FE 2px -0.1909 0.1385 0.0621 0.1005 -0.0305 -1.1532 -0.0027 0.1385 -0.0015 -0.1223 9 FE 2px 0.2912 -0.2088 -0.0878 -0.1385 0.0445 1.6701 0.0037 -0.3555 -0.0036 0.2225 10 FE 2px -0.8018 0.5638 0.1225 0.2274 -0.0836 -3.3843 0.0002 2.9494 0.0900 -0.8536 11 FE 2px -0.0417 0.0668 0.0126 -0.0231 -0.0208 -0.4337 0.0304 0.0329 -0.0427 -0.3994 12 FE 2pz -0.0110 -0.0370 -0.0811 0.0160 0.0306 -0.0059 -0.0360 0.0002 -0.0008 -0.0001 13 FE 2pz -0.1363 -0.4483 -0.9497 0.1896 0.3839 -0.0679 -0.5982 -0.0044 0.0493 -0.0028 14 FE 2pz 0.1712 0.6109 1.3529 -0.2809 -0.5343 0.0923 1.1339 0.0063 -0.0193 0.0044 15 FE 2pz -0.3090 -1.4261 -3.7028 0.8713 0.9689 -0.2083 -7.2647 -0.0025 -0.7991 -0.0314 16 FE 2pz -0.1896 -0.6922 -1.5767 0.3105 0.4061 -0.0783 -3.0958 -0.0623 0.5048 -0.0154 17 FE 3d0 0.0330 -0.0027 -0.1434 0.0525 0.1069 -0.0071 -0.2036 0.0085 -0.2067 -0.0016 18 FE 3d0 -0.0802 0.0704 0.5808 -0.1988 -0.3347 0.0278 1.0621 -0.0334 0.8401 0.0054 19 FE 3d0 0.1212 0.3394 0.6460 -0.1103 0.0880 0.0238 1.5744 0.1180 -2.5180 0.0231 20 FE 3d1+ -0.0188 0.0051 0.0103 0.0184 0.0007 -0.1364 -0.0030 0.0343 0.0037 0.1835 21 FE 3d1+ 0.0993 -0.0492 -0.0405 -0.0630 0.0062 0.5994 0.0161 -0.2204 -0.0193 -0.7145 22 FE 3d1+ 0.3310 -0.2190 0.0457 -0.0551 0.0058 0.2014 -0.0139 -2.7113 -0.1467 3.2871 23 FE 3d2+ 0.0192 -0.0184 0.0007 0.0012 0.0027 0.1130 0.0030 0.0063 -0.0041 0.1810 24 FE 3d2+ -0.0781 0.0711 0.0033 -0.0005 -0.0131 -0.4493 -0.0141 0.0561 0.0243 -0.6703 25 FE 3d2+ -0.0849 0.0379 0.0247 0.0520 0.0049 -0.0966 0.0178 0.8268 -0.0378 2.5571 26 FE 4f0 0.3733 0.6187 0.3300 0.0755 1.1420 0.0051 -0.2085 -0.0036 0.0568 -0.0015 27 FE 4f1+ 0.5090 -0.9067 0.5475 0.7626 0.1166 -0.1141 -0.0045 0.0753 0.0065 -0.0449 28 FE 4f2+ -1.0810 0.1796 0.2387 0.7958 0.1365 0.2480 0.0032 -0.1526 -0.0046 -0.0153 29 FE 4f3+ 0.5783 0.6808 -0.4868 0.8486 -0.4636 0.0260 0.1145 -0.0125 0.0890 -0.0011 30 O1 2pz -0.0478 0.0151 -0.0722 0.0234 0.0498 -0.1274 -0.0056 0.3032 0.2112 0.0477 31 O1 2pz 0.2015 -0.1013 0.0657 -0.0577 -0.1128 0.6233 -0.3489 -1.0714 -0.6267 -0.0745 32 O1 2pz -0.0100 -0.2226 -0.2850 0.0255 0.1431 0.8529 -0.7025 0.4425 -0.1450 -0.7634 33 O23 2pz 0.0568 -0.0782 -0.1469 0.0214 0.1116 0.1150 0.0123 -0.3377 0.3575 -0.0464 34 O23 2pz -0.2062 0.1961 0.1850 0.0516 -0.2676 -0.5947 -0.7686 1.1634 -1.0378 0.0687 35 O23 2pz -0.1597 -0.2198 -0.4548 0.0154 0.1982 -0.9127 -1.2924 -0.4773 -0.5982 0.7783 36 N1 1s -0.0002 0.0068 0.0327 -0.0118 -0.0063 0.0299 0.0627 -0.0057 -0.0053 0.0118 37 N1 2px -0.0279 -0.0076 -0.0815 0.0297 0.0480 -0.1539 -0.0200 0.5866 0.3080 0.4633 38 N1 2px -0.0647 -0.1199 -0.3602 0.0651 0.2152 0.0336 0.0184 0.7213 -0.3722 -0.9436 39 N1 2py -0.0094 -0.0393 -0.1468 0.0295 0.0855 -0.1220 -0.0275 -0.3533 0.4667 -0.5150 40 N1 2py -0.0942 -0.2191 -0.5778 0.1208 0.3714 -0.2438 0.0130 0.1993 -0.7190 0.7385 41 N1 2pz -0.0161 -0.0489 -0.1497 0.0358 0.0692 -0.1148 -0.1209 -0.3268 -0.5623 0.3537 42 N1 2pz -0.1773 -0.2031 -0.4711 0.0915 0.1856 -0.3224 -0.0884 0.3578 0.2985 -0.4486 43 N2 1s -0.0025 0.0083 0.0238 -0.0060 -0.0062 -0.0351 0.0304 0.0050 -0.0027 -0.0100 44 N2 2px -0.0246 0.0526 0.1071 -0.0173 -0.0639 -0.1799 0.0109 0.0267 -0.2733 -0.2206 45 N2 2px -0.0024 0.1582 0.3314 -0.0452 -0.2078 -0.0784 -0.0076 0.4878 0.4244 0.1580 46 N2 2pz 0.0053 -0.0420 -0.0917 0.0192 0.0449 0.1080 -0.0598 0.3669 -0.2526 -0.3632 47 N2 2pz 0.0376 -0.1711 -0.2424 -0.0087 0.0937 0.2364 -0.0395 -0.3895 0.1069 0.4366 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0139 0.0029 0.0857 -0.0024 -0.1298 -0.0005 0.0002 -0.0137 -0.0001 -0.0080 2 FE 1s -0.0772 0.0192 0.5575 -0.0170 -0.9633 0.0292 -0.0116 0.2555 0.0033 0.0507 3 FE 1s 0.1011 -0.0401 -1.0221 0.0182 1.4483 0.0874 0.0179 -0.4920 -0.0067 -0.1206 4 FE 1s -0.2300 0.0539 1.7774 -0.0845 -4.2106 -1.8491 -0.0284 1.5364 -0.0356 -1.0292 5 FE 1s 0.4928 -0.2007 -6.6499 0.9422 36.9161 -1.6055 0.4631 -12.5008 0.0958 3.4318 6 FE 1s -0.0036 0.0057 0.1141 0.0536 1.5482 -1.5775 0.0437 -0.5619 0.0128 0.4974 7 FE 2px -0.0106 0.0000 -0.0003 -0.0164 0.0003 0.0005 -0.0141 0.0003 -0.0544 0.0054 8 FE 2px 0.3706 -0.0957 0.0006 0.1953 -0.0121 0.0033 0.0248 0.0010 -0.0058 -0.0007 9 FE 2px -0.6938 0.2356 -0.0033 -0.4570 0.0255 -0.0066 -0.0911 -0.0022 -0.0559 0.0091 10 FE 2px 3.1100 -1.4372 0.0255 2.7269 -0.1397 0.0397 0.9389 0.0184 0.3445 -0.0568 11 FE 2px 1.7344 0.0459 -0.0119 0.9228 -0.0264 -0.0191 -1.0168 -0.0344 0.7451 -0.0196 12 FE 2pz 0.0011 0.0000 0.0053 0.0018 0.0414 -0.0600 0.0034 -0.0206 0.0022 0.0867 13 FE 2pz 0.0061 -0.0077 -0.1246 -0.0085 -0.1948 0.1669 -0.0010 -0.0194 0.0003 0.0150 14 FE 2pz -0.0113 0.0191 0.3391 0.0219 0.4118 -0.4579 0.0068 0.0337 0.0025 0.0761 15 FE 2pz 0.0810 -0.1632 -3.1713 -0.1614 -1.6150 5.5316 -0.0890 -0.3298 0.0277 0.5445 16 FE 2pz -0.0876 0.0088 0.7454 -0.2430 -8.3498 2.7499 -0.1255 2.5041 -0.0349 -1.1953 17 FE 3d0 -0.0017 -0.0024 -0.0206 -0.0030 -0.0573 -0.1027 0.0009 -0.0177 -0.0002 -0.0079 18 FE 3d0 0.0026 0.0187 0.2670 0.0201 0.3562 0.4415 -0.0031 0.0675 0.0040 0.1193 19 FE 3d0 -0.1360 0.0147 0.9785 -0.1013 -4.9381 -7.5142 0.0538 1.6098 -0.1534 -3.9026 20 FE 3d1+ -0.0861 0.0341 -0.0032 0.0585 -0.0002 0.0005 -0.0267 -0.0006 0.0066 -0.0004 21 FE 3d1+ 0.4320 -0.1399 0.0180 -0.3936 0.0047 -0.0015 0.1258 0.0025 -0.1213 0.0061 22 FE 3d1+ -1.5895 3.6951 -0.2203 0.6200 -0.0037 0.0132 -1.0729 -0.0098 1.8071 -0.0367 23 FE 3d2+ 0.1074 0.0842 -0.0053 0.0689 -0.0039 0.0026 0.0192 0.0006 -0.0027 0.0002 24 FE 3d2+ -0.4959 -0.4492 0.0285 -0.3358 0.0197 -0.0111 -0.0931 -0.0030 -0.0291 -0.0004 25 FE 3d2+ 1.3470 2.1988 -0.1989 3.6785 -0.1393 0.0466 0.3245 0.0124 2.5590 -0.0962 26 FE 4f0 0.0032 0.0015 0.0224 0.0002 -0.0019 0.0437 0.0006 -0.0040 -0.0007 0.0065 27 FE 4f1+ 0.0133 -0.0314 0.0011 0.0230 0.0003 0.0003 0.0171 -0.0002 0.0170 -0.0006 28 FE 4f2+ 0.0194 0.0560 0.0007 -0.0583 0.0031 -0.0023 -0.0203 -0.0002 0.0122 0.0008 29 FE 4f3+ -0.0015 0.0062 0.0633 0.0020 0.0059 -0.0222 0.0001 0.0014 0.0009 -0.0148 30 O1 2pz -0.2057 -0.1314 0.2041 0.1714 -0.0674 -0.0429 0.0283 0.0210 0.0371 0.0208 31 O1 2pz 0.4875 0.5430 -0.7815 -0.7406 0.2963 0.1601 -0.1477 -0.1424 -0.2108 -0.1755 32 O1 2pz -2.5600 -1.6143 1.8921 -1.2816 -4.1791 -2.5566 0.0513 1.5375 -0.7197 -0.7515 33 O23 2pz 0.2133 0.1655 0.4007 -0.1565 -0.1291 -0.0837 -0.0283 0.0404 -0.0345 0.0492 34 O23 2pz -0.4828 -0.6676 -1.5291 0.6890 0.5484 0.3201 0.1528 -0.2765 0.1878 -0.4036 35 O23 2pz 2.3911 1.8475 3.4715 1.0869 -8.5984 -5.0214 -0.1038 3.0746 0.6382 -1.5189 36 N1 1s -0.0437 0.0545 -0.0232 -0.0531 0.3877 -0.2103 1.1205 1.6070 -0.0547 0.1193 37 N1 2px 0.1743 0.4275 -0.3345 -1.1477 0.0283 -0.0937 -0.1135 0.1004 0.8625 0.1965 38 N1 2px 0.7057 -0.7597 -0.0455 -1.6692 -1.1108 -0.6163 0.4969 0.2004 -2.6970 -0.7593 39 N1 2py -0.2704 0.2995 -0.6418 0.6054 -0.0261 -0.1421 0.1172 0.1779 -0.7047 0.4637 40 N1 2py -0.1054 0.9546 -0.3255 1.5030 -2.0230 -1.0586 0.0394 0.3403 2.0708 -1.6609 41 N1 2pz 0.0719 -0.5454 0.7691 -0.0002 0.4416 0.4360 0.2193 0.2006 0.3159 -0.8255 42 N1 2pz 0.1680 -1.1047 1.2673 -0.2246 -0.2186 1.3916 0.0011 0.0410 -0.8985 2.9882 43 N2 1s 0.0517 -0.0524 -0.0057 0.0713 0.2002 -0.1230 -1.1540 0.7770 0.0553 0.0510 44 N2 2px -0.1778 0.5231 0.3205 -0.0276 0.0077 0.0785 0.0517 -0.1039 -0.2086 -0.2547 45 N2 2px 0.3316 0.4874 0.0973 0.5791 1.1059 0.6403 0.2858 -0.1806 0.5479 0.9088 46 N2 2pz -0.0950 0.5996 0.3367 0.0398 0.2190 0.2085 -0.2180 0.0919 -0.3686 -0.4162 47 N2 2pz -0.1687 1.2066 0.5323 0.2648 -0.1189 0.7048 -0.0570 0.0249 1.0809 1.4932 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0019 0.0147 0.0316 -0.0149 2.4331 -0.1561 0.1079 2 FE 1s -0.0024 0.0259 0.0690 -0.0264 2.5230 -0.1824 0.1436 3 FE 1s 0.0063 -0.0369 -0.1079 0.0378 -1.6157 0.1560 -0.1345 4 FE 1s 0.0291 0.1029 0.3426 -0.1093 1.5855 0.5053 0.8971 5 FE 1s 0.0275 1.0739 2.7585 -1.1444 -2.8001 -14.1995 -15.5607 6 FE 1s -0.0007 0.0869 0.2653 -0.0921 0.3395 -0.8577 -10.0617 7 FE 2px 0.1933 1.3214 -0.0333 1.1555 -0.0006 0.0006 -0.0002 8 FE 2px 0.0576 0.9101 -0.0190 0.8074 -0.0003 0.0004 -0.0002 9 FE 2px 0.1130 -0.5478 0.0035 -0.5089 0.0000 -0.0003 0.0001 10 FE 2px -0.9580 0.5087 0.1255 0.8450 0.0013 -0.0018 0.0017 11 FE 2px -0.4048 -3.2458 2.4917 4.2413 0.0119 -0.0297 0.0112 12 FE 2pz -0.0054 -0.5144 -1.5951 0.5431 0.0171 0.0505 0.0123 13 FE 2pz -0.0040 -0.3558 -1.0996 0.3759 -0.0023 0.0420 0.0115 14 FE 2pz 0.0024 0.2203 0.6725 -0.2329 0.0469 -0.0453 -0.0171 15 FE 2pz -0.0512 -0.4219 -1.2280 0.4475 -0.7397 0.1871 0.2405 16 FE 2pz -0.0034 -0.3088 -0.7748 0.3275 0.5392 7.1536 8.5839 17 FE 3d0 0.0004 -0.0022 -0.0061 0.0023 -0.0185 0.0000 -0.0037 18 FE 3d0 -0.0041 0.0250 0.0710 -0.0259 0.1093 0.0018 0.0172 19 FE 3d0 0.1384 0.0537 0.2151 -0.0640 0.5539 -0.0483 0.3493 20 FE 3d1+ -0.0026 0.0025 0.0001 0.0027 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0235 -0.0170 -0.0009 -0.0195 -0.0002 -0.0004 0.0002 22 FE 3d1+ 1.5270 0.4045 -0.5307 -1.1517 -0.0025 0.0106 -0.0058 23 FE 3d2+ 0.0115 0.0068 -0.0046 -0.0069 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0910 -0.0251 0.0178 0.0269 0.0001 0.0000 0.0001 25 FE 3d2+ 0.3514 -0.4165 0.4388 0.9058 0.0024 -0.0052 0.0005 26 FE 4f0 0.0000 -0.0019 -0.0066 0.0025 -0.0050 0.0025 0.0001 27 FE 4f1+ 0.0063 0.0067 -0.0026 0.0016 -0.0001 0.0002 0.0000 28 FE 4f2+ 0.0057 -0.0125 0.0050 0.0051 0.0000 0.0000 -0.0001 29 FE 4f3+ 0.0004 0.0020 0.0036 -0.0007 0.0037 0.0036 0.0024 30 O1 2pz -0.0420 0.0076 -0.0085 -0.0014 0.0073 -0.0081 0.0009 31 O1 2pz 0.3077 -0.1167 0.0029 -0.0234 -0.0910 0.0639 -0.0041 32 O1 2pz -0.8803 0.7099 -0.7316 -1.0810 0.3204 0.1447 0.5562 33 O23 2pz 0.0394 -0.0118 -0.0058 0.0065 0.0145 -0.0161 0.0018 34 O23 2pz -0.2888 0.0919 -0.0645 0.0465 -0.1814 0.1274 -0.0083 35 O23 2pz 0.9407 -0.8464 0.4103 1.2272 0.6478 0.2708 1.1198 36 N1 1s -0.1803 -0.1809 0.2008 0.2501 0.0596 0.2774 0.0435 37 N1 2px -0.7401 0.0114 0.0405 0.1277 0.0066 0.0352 -0.0234 38 N1 2px 1.4978 0.1083 -0.3344 -0.5626 0.0771 -0.1807 0.1405 39 N1 2py -0.0591 -0.0386 0.0290 0.0469 0.0102 0.0605 -0.0394 40 N1 2py 0.2515 0.2625 -0.3319 -0.1682 0.1383 -0.3121 0.2388 41 N1 2pz 0.4908 -0.0969 -0.0043 0.0647 0.0053 0.1494 0.0519 42 N1 2pz -1.3469 0.4913 -0.2215 -0.3078 0.0646 -1.0092 -0.4892 43 N2 1s 0.1723 0.1992 -0.1306 -0.2692 0.0295 0.1438 0.0194 44 N2 2px -0.4004 -0.0298 0.0469 0.1060 -0.0054 -0.0353 0.0232 45 N2 2px 0.8878 0.3829 -0.1990 -0.5301 -0.0820 0.1847 -0.1409 46 N2 2pz -0.4582 0.0677 -0.0617 -0.0356 0.0030 0.0761 0.0256 47 N2 2pz 1.2015 -0.4554 0.2578 0.2799 0.0326 -0.5096 -0.2440 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9897 1.9854 1.9723 1.0281 0.9895 0.0176 0.0071 0.0067 0.0047 0.0035 1 FE 2py 0.1293 -0.0884 0.0297 -0.0009 -0.0020 0.0452 -0.0560 0.0158 -0.1105 -0.0551 2 FE 2py 0.8531 -0.5926 0.2046 -0.0065 -0.0150 0.3741 -0.5128 0.1493 -1.0790 -0.5707 3 FE 2py 0.4412 -0.3288 0.0798 0.0077 0.0063 -0.1198 0.3978 -0.1039 1.0336 0.6369 4 FE 2py 0.0238 0.0026 -0.2095 0.0434 0.0713 -0.9817 1.3302 -0.1507 1.2465 1.2255 5 FE 2py 0.2046 0.3826 0.0665 -0.0587 -0.0778 0.0180 -0.0380 -0.2828 0.6441 -0.3142 6 FE 3d2- 0.0104 0.0404 0.1105 -0.4050 1.2042 -0.1437 -0.6471 0.2756 0.3528 0.1261 7 FE 3d2- 0.0261 0.0616 0.0758 -0.1230 0.3055 0.0980 1.2678 -0.3842 -0.9504 -0.2318 8 FE 3d2- -0.0246 -0.0395 0.0480 0.0038 -0.0292 0.2136 -0.0505 -0.0644 -0.1301 -0.0697 9 FE 3d1- 0.0254 0.0645 0.1038 1.2042 0.4242 0.0044 -0.2537 -0.7693 0.0480 0.1407 10 FE 3d1- 0.0450 0.0929 0.0773 0.3222 0.0939 -0.0430 0.6113 1.6358 -0.4153 -0.2547 11 FE 3d1- 0.1917 0.3652 0.1492 -0.1252 -0.1447 0.3912 -0.5905 -0.0024 -0.0591 -0.2748 12 FE 4f3- -0.0018 0.0019 -0.0002 -0.0001 -0.0002 0.0046 -0.0098 0.0035 -0.0223 -0.0153 13 FE 4f2- 0.0030 -0.0004 -0.0023 0.0001 0.0009 -0.0050 -0.0014 -0.0013 -0.0003 -0.0038 14 FE 4f1- 0.0001 -0.0001 0.0009 0.0000 -0.0002 0.0089 -0.0031 0.0105 0.0162 -0.0113 15 O23 2pz -0.1323 -0.0595 0.7954 -0.0605 -0.1695 -1.1939 -0.2682 -0.1818 -0.4786 -0.0538 16 O23 2pz -0.1398 -0.1038 0.6417 -0.0565 -0.1574 0.6816 0.1119 -0.1005 1.1747 0.3385 17 O23 2pz 0.1459 0.2976 0.1591 -0.0795 -0.0912 0.2263 0.2752 -0.2335 1.3194 0.4176 18 N1 1s 0.0937 0.1700 0.0390 -0.0206 -0.0276 0.0547 -0.0573 0.0272 -0.1618 0.3429 19 N1 2px -0.2323 -0.4291 -0.0877 0.0532 0.0833 -0.0991 0.2124 -0.0483 0.2241 -0.5477 20 N1 2px -0.2108 -0.3926 -0.1064 0.0746 0.1027 -0.1675 0.3254 0.3086 -0.3731 0.8862 21 N1 2py -0.3944 -0.7317 -0.1644 0.1035 0.1386 -0.2248 0.3263 0.0151 0.4193 -0.9603 22 N1 2py -0.4941 -0.9102 -0.1871 0.1726 0.2336 -0.2048 0.7154 0.5726 -0.7073 1.5821 23 N1 2pz -0.3294 -0.6089 -0.1269 0.0891 0.1093 -0.1552 0.2362 0.0604 0.3730 -0.7720 24 N1 2pz -0.3922 -0.7292 -0.1809 0.1479 0.1936 -0.2785 0.7236 0.4319 -0.4807 1.3760 25 N2 2py 0.0039 0.0054 -0.0062 0.0057 -0.0028 -0.0268 -0.0197 0.0489 0.0170 -0.0059 26 N2 2py -0.0650 -0.1157 -0.0012 0.0217 0.0280 0.0429 0.0781 0.0184 -0.0300 0.0254 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0022 0.0020 0.0019 0.0017 0.0006 0.0005 0.0005 0.0004 0.0003 0.0002 1 FE 2py -0.0154 -0.0212 0.0001 -0.0862 0.0095 0.0031 0.0002 0.0128 -0.0021 -0.0166 2 FE 2py -0.1556 -0.2416 -0.0049 -1.1288 0.1305 0.1220 -0.0095 -0.3545 -0.0635 0.2098 3 FE 2py 0.2383 0.3575 0.0006 1.6470 -0.3369 -0.2285 0.0159 0.6699 0.1723 -0.4846 4 FE 2py -0.6766 -0.9026 0.0854 -3.4829 2.8627 0.9593 -0.0528 -3.0247 -1.1502 2.8631 5 FE 2py -0.0343 -0.0605 0.0494 -0.4808 -0.0411 0.3299 -0.0480 -1.7563 0.3047 0.9568 6 FE 3d2- -0.0177 -0.0282 0.0102 -0.1428 -0.0299 0.1722 -0.0036 0.0976 -0.0840 -0.0715 7 FE 3d2- 0.0655 0.1039 -0.0341 0.5143 0.0264 -0.6657 0.0116 -0.4377 0.4638 0.3456 8 FE 3d2- 0.0834 0.0728 0.0208 0.1403 -0.9937 2.6266 -0.0819 0.9355 -2.2812 -3.6711 9 FE 3d1- -0.0281 -0.0199 -0.0112 -0.1679 0.0240 -0.1764 0.0087 0.1016 0.0258 0.0478 10 FE 3d1- 0.1144 0.1037 0.0267 0.6760 -0.1975 0.6913 -0.0376 -0.4912 -0.0968 -0.3553 11 FE 3d1- 0.2069 0.3829 -0.0748 0.2326 -2.5035 -3.4969 0.1340 1.9611 3.5015 0.4719 12 FE 4f3- -0.9687 0.7200 0.7337 0.0086 0.0076 0.0010 0.0477 0.0000 -0.0046 0.0001 13 FE 4f2- 0.9899 0.7951 0.5274 -0.2851 0.1539 -0.0018 0.0060 0.0204 -0.0607 0.0587 14 FE 4f1- -0.1760 0.8707 -1.0860 -0.1431 0.0781 0.0525 -0.0022 -0.0130 -0.0315 0.0265 15 O23 2pz 0.0627 0.0974 -0.0177 0.2115 -0.5377 0.0421 -0.0153 -0.3568 0.2862 -0.2813 16 O23 2pz -0.2780 -0.3847 0.0343 -1.1051 1.8511 0.0046 0.0420 0.8410 -1.0994 1.2379 17 O23 2pz -0.1207 -0.1111 0.0633 -1.6259 -0.6837 -1.5749 -0.0354 -3.9435 3.3532 2.1852 18 N1 1s 0.0000 0.0000 -0.0009 0.0441 0.0015 -0.0121 0.0026 0.1270 0.0557 -0.1179 19 N1 2px -0.0046 -0.0031 0.0098 -0.0931 -0.3576 0.4611 -0.9924 0.3460 0.3218 0.6105 20 N1 2px -0.0815 -0.0016 0.0314 -0.1891 0.2367 -0.7863 -0.9132 0.2635 0.9448 1.5568 21 N1 2py -0.0238 -0.0399 0.0068 -0.2482 0.2182 0.1575 0.5639 0.2092 0.8062 -0.4449 22 N1 2py -0.0445 -0.0946 -0.0167 -0.1534 0.9448 0.1561 0.5389 -0.5745 0.4020 0.2087 23 N1 2pz -0.0050 -0.0068 0.0041 -0.1553 -0.5860 -0.6381 0.0186 -0.2403 -1.0017 -0.0364 24 N1 2pz -0.1346 -0.1682 -0.0111 -0.4654 0.6148 0.8563 -0.0276 -0.4761 -2.0127 -0.3831 25 N2 2py -0.0105 -0.0126 0.0006 -0.0458 0.4277 -0.3751 -0.5616 -0.1538 0.1163 -0.7446 26 N2 2py -0.0200 0.0107 0.0235 0.0812 0.2735 0.7035 -0.5885 -0.4854 -0.6241 -1.2315 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0003 -0.0214 0.0509 -0.1941 1.7483 0.1610 2 FE 2py -0.0011 0.0255 0.0049 -0.0582 1.2115 0.1193 3 FE 2py 0.0029 -0.0990 0.0535 -0.1123 -0.7433 -0.0900 4 FE 2py -0.0175 0.9856 -0.3106 0.9474 0.9081 0.3925 5 FE 2py 0.0066 -0.5966 -0.7042 0.4030 -0.2428 5.9261 6 FE 3d2- 0.0005 -0.0191 -0.0005 0.0119 -0.0016 0.0080 7 FE 3d2- -0.0025 0.0998 -0.0333 -0.0925 0.0060 -0.0390 8 FE 3d2- 0.0215 -0.5122 2.5398 0.3381 -0.1777 -1.0631 9 FE 3d1- -0.0001 -0.0249 -0.0097 0.0035 0.0038 -0.0021 10 FE 3d1- 0.0004 0.1201 0.1302 -0.0284 -0.0249 -0.0027 11 FE 3d1- -0.0072 -1.0634 -1.8671 -1.4874 -0.3322 -1.2663 12 FE 4f3- -0.0422 0.0003 0.0015 0.0019 -0.0013 -0.0014 13 FE 4f2- -0.0012 0.0172 0.0123 0.0065 0.0074 -0.0122 14 FE 4f1- 0.0000 0.0165 -0.0175 -0.0044 0.0052 -0.0037 15 O23 2pz 0.0000 -0.0364 0.0598 -0.0714 -0.0084 0.0066 16 O23 2pz -0.0024 0.2270 -0.3388 0.5225 0.1818 -0.0545 17 O23 2pz -0.0175 0.1878 -1.1908 -1.5546 0.0567 2.5176 18 N1 1s -0.0076 2.0111 0.1637 0.2715 -0.0007 0.5068 19 N1 2px -1.0909 0.0996 0.7304 0.0403 -0.0034 0.0554 20 N1 2px 1.5115 0.0870 -2.1456 -0.1880 0.1298 -0.3913 21 N1 2py 0.6328 0.0628 -0.0143 0.7862 0.0770 0.1783 22 N1 2py -0.8869 0.4404 0.1987 -1.7164 -0.0685 -1.1178 23 N1 2pz -0.0053 0.3919 -0.5985 -0.8131 -0.0637 0.1382 24 N1 2pz 0.0064 -0.0594 1.7712 2.1545 0.3779 -0.9475 25 N2 2py -0.6338 -0.0632 -0.6321 0.3581 0.0413 0.0439 26 N2 2py 0.8910 0.1586 1.9427 -0.6951 -0.1457 -0.2269 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4942 0.4840 0.9590 1.8221 3.6478 0.1254 0.0627 2px 4.2685 0.0000 0.0000 1.5177 3.6285 1.1562 2.4261 2pz 4.7736 0.0000 0.0000 1.6879 3.3334 2.4471 1.2292 3d0 1.9901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2687 0.0000 0.0000 1.9153 3.2389 3.5908 -0.0339 3d2- 2.1458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7618 0.4840 0.9590 6.9430 13.8486 7.3195 3.6841 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01992782 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01879398 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.61632976 0.00000000 0.00000000 -214.59078837 0.00000000 -453.96102517 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.57020076 0.00000000 0.00000000 -30.55301679 0.00000000 2.83677320 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.65957701 0.00000000 0.00000000 120.19788909 0.00000000 -238.85746611 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.71207896 0.00000000 0.00000000 -16.18630300 0.00000000 33.89838197 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00054467 0.00018267 -0.00020027 0.00020689 0.00073395 VJTIP 0.00002213 0.00000990 0.00002044 0.00000822 0.00006070 VJTIM -0.00161429 0.00162533 -0.00148914 0.00160195 0.00012385 ATVX 0.00011596 -0.00032232 -0.00042232 -0.00029864 -0.00092732 AIVX -0.00041463 0.00005604 -0.00119947 0.00005113 -0.00150693 VJAIP -0.00025415 0.00000266 0.00012042 -0.00000389 -0.00013497 VJAIM -0.00022191 0.00000226 -0.00004662 -0.00000324 -0.00026950 BVATP -0.00015876 0.00012660 -0.00016875 0.00012656 -0.00007436 BVATM 0.00025305 -0.00029517 0.00029173 -0.00029816 -0.00004855 BJATP 0.00017807 -0.00000255 -0.00008453 0.00000302 0.00009400 BJATM 0.00013755 -0.00000275 -0.00022663 0.00000311 -0.00008873 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00141232 0.00138266 -0.00340513 0.00139693 -0.00203786 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00022779 0.00012006 -0.00003008 0.00001805 -0.00011976 VJTIP -0.00000129 0.00000383 -0.00000470 0.00000689 0.00000473 VJTIM -0.00129196 0.00132497 -0.00131497 0.00133405 0.00005209 ATVX 0.00012690 -0.00018902 0.00011518 -0.00019605 -0.00014299 AIVX -0.00018692 0.00013061 -0.00008726 0.00011462 -0.00002895 VJAIP 0.00001876 -0.00000903 0.00000662 0.00000693 0.00002327 VJAIM 0.00000831 -0.00000725 -0.00002569 0.00000550 -0.00001913 BVATP -0.00009397 0.00010836 -0.00009770 0.00011078 0.00002746 BVATM 0.00024188 -0.00023935 0.00023250 -0.00023134 0.00000368 BJATP -0.00001306 0.00000844 0.00001085 -0.00000765 -0.00000143 BJATM -0.00001279 0.00000968 0.00002278 -0.00000890 0.00001077 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00143194 0.00126129 -0.00117248 0.00115288 -0.00019025 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 3479.52 6332.73 Properties 160.97 263.63 Gradients 64.40 82.19 Total time11724.3326260.99 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.86231249 -0.00019387 -0.00203786 -0.00016045 -0.85065556 -0.00019025 -0.00212745 -0.00018137 -0.81642196 1 2 3 1 -0.86231249 -0.00019387 -0.00203786 2 -0.00016045 -0.85065556 -0.00019025 3 -0.00212745 -0.00018137 -0.81642196 Effective Hamiltonian matrix (Symmetric): 1 2 3 4 -0.86231249 2 -0.00017716 -0.85065556 3 -0.00208265 -0.00018581 -0.81642196 Energies and eigenvectors: -304.86240974 -304.85065356 -304.81632672 0.99884899 -0.01598896 -0.04522222 0.01577095 0.99986225 -0.00517362 0.04529872 0.00445447 0.99896355 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 108 22u uu du0 uu -0.089452 0.008002 110 22u uu 020 uu 0.179786 0.032323 131 2u2 uu 200 uu -0.097760 0.009557 133 2u2 uu ud0 uu 0.144479 0.020874 159 u22 uu d0u uu 0.072480 0.005253 160 u22 uu 0du uu -0.118114 0.013951 173 uuu 22 2uu 00 0.083369 0.006950 174 uuu 22 u2u 00 -0.141169 0.019929 197 2uu 2u 2u0 u0 0.106219 0.011283 198 2uu 2u u20 u0 -0.182205 0.033199 226 u2u 2u duu u0 0.077355 0.005984 228 u2u 2u 02u u0 -0.146815 0.021555 251 uu2 2u 20u u0 0.081195 0.006593 253 uu2 2u udu u0 -0.121870 0.014852 285 2uu u2 2u0 0u -0.100378 0.010076 286 2uu u2 u20 0u 0.172729 0.029835 314 u2u u2 duu 0u -0.074289 0.005519 316 u2u u2 02u 0u 0.139340 0.019416 339 uu2 u2 20u 0u -0.076797 0.005898 341 uu2 u2 udu 0u 0.116665 0.013611 542 uuu 20 2uu 20 -0.089455 0.008002 543 uuu 20 u2u 20 0.150973 0.022793 569 2u0 uu 220 uu 0.113038 0.012778 595 u20 uu d2u uu 0.082940 0.006879 617 20u uu 220 uu 0.176675 0.031214 643 udu uu d2u uu 0.091334 0.008342 644 udu uu 2ud uu -0.062724 0.003934 645 udu uu u2d uu 0.115229 0.013278 671 02u uu du2 uu -0.064186 0.004120 673 02u uu 022 uu 0.126175 0.015920 690 uud uu 2du uu 0.063046 0.003975 691 uud uu d2u uu 0.051621 0.002665 693 uud uu u2d uu -0.056845 0.003231 714 u02 uu 2du uu 0.115938 0.013442 742 0u2 uu 202 uu -0.070776 0.005009 744 0u2 uu ud2 uu 0.100391 0.010078 773 uuu du 2uu ud 0.076735 0.005888 774 uuu du u2u ud -0.130273 0.016971 794 uuu ud 2uu du 0.076287 0.005820 795 uuu ud u2u du -0.129285 0.016715 824 uuu 02 2uu 02 -0.080545 0.006487 825 uuu 02 u2u 02 0.136841 0.018725 836 2uu u0 2u0 2u -0.108169 0.011700 837 2uu u0 u20 2u 0.185456 0.034394 865 u2u u0 duu 2u -0.079527 0.006325 867 u2u u0 02u 2u 0.148983 0.022196 890 uu2 u0 20u 2u -0.082397 0.006789 892 uu2 u0 udu 2u 0.124748 0.015562 924 2uu 0u 2u0 u2 0.102508 0.010508 925 2uu 0u u20 u2 -0.176442 0.031132 953 u2u 0u duu u2 0.074797 0.005595 955 u2u 0u 02u u2 -0.142302 0.020250 978 uu2 0u 20u u2 0.078437 0.006152 980 uu2 0u udu u2 -0.118106 0.013949 986 uu0 2u 22u u0 0.093292 0.008703 1012 u0u 2u 22u u0 0.144203 0.020794 1039 0uu 2u 2u2 u0 -0.076509 0.005854 1040 0uu 2u u22 u0 0.127803 0.016334 1067 uu0 u2 22u 0u -0.088230 0.007785 1093 u0u u2 22u 0u -0.136854 0.018729 1120 0uu u2 2u2 0u 0.072662 0.005280 1121 0uu u2 u22 0u -0.121725 0.014817 1195 uuu 00 2uu 22 0.086410 0.007467 1196 uuu 00 u2u 22 -0.146298 0.021403 1202 0u0 uu 222 uu 0.080950 0.006553 1206 00u uu 222 uu 0.123989 0.015373 1210 uu0 u0 22u 2u -0.094667 0.008962 1216 u0u u0 22u 2u -0.146336 0.021414 1223 0uu u0 2u2 2u 0.077605 0.006023 1224 0uu u0 u22 2u -0.129567 0.016788 1231 uu0 0u 22u u2 0.090105 0.008119 1237 u0u 0u 22u u2 0.139759 0.019533 1244 0uu 0u 2u2 u2 -0.073955 0.005469 1245 0uu 0u u22 u2 0.123966 0.015368 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 114 22u uu 0ud uu 0.203015 0.041215 137 2u2 uu u0d uu 0.187724 0.035240 163 u22 uu 002 uu -0.145159 0.021071 175 uuu 22 uu2 00 -0.150119 0.022536 203 2uu 2u uud u0 -0.208912 0.043644 231 u2u 2u 0u2 u0 -0.158633 0.025164 256 uu2 2u u02 u0 -0.147042 0.021621 291 2uu u2 uud 0u 0.196773 0.038720 319 u2u u2 0u2 0u 0.148160 0.021951 344 uu2 u2 u02 0u 0.137266 0.018842 544 uuu 20 uu2 20 0.162165 0.026297 573 2u0 uu u2d uu 0.209572 0.043920 579 2u0 uu u2u du 0.051028 0.002604 601 u20 uu 022 uu 0.163648 0.026781 620 20u uu 2ud uu 0.201685 0.040677 647 udu uu du2 uu 0.094475 0.008925 695 uud uu du2 uu 0.054104 0.002927 696 uud uu ud2 uu 0.120451 0.014508 718 u02 uu 202 uu 0.144187 0.020790 775 uuu du uu2 ud -0.139502 0.019461 796 uuu ud uu2 du -0.134742 0.018155 826 uuu 02 uu2 02 0.145679 0.021222 842 2uu u0 uud 2u 0.211330 0.044661 870 u2u u0 0u2 2u 0.160023 0.025607 895 uu2 u0 u02 2u 0.148345 0.022006 930 2uu 0u uud u2 -0.203076 0.041240 958 u2u 0u 0u2 u2 -0.153904 0.023686 983 uu2 0u u02 u2 -0.142689 0.020360 988 uu0 2u u22 u0 0.165833 0.027501 1013 u0u 2u 2u2 u0 0.157564 0.024827 1069 uu0 u2 u22 0u -0.154882 0.023988 1094 u0u u2 2u2 0u -0.147164 0.021657 1154 uuu uu dd2 uu 0.052517 0.002758 1197 uuu 00 uu2 22 -0.157319 0.024749 1198 u00 uu 222 uu -0.162590 0.026436 1212 uu0 u0 u22 2u -0.167246 0.027971 1217 u0u u0 2u2 2u -0.158970 0.025271 1233 uu0 0u u22 u2 0.160864 0.025877 1238 u0u 0u 2u2 u2 0.152887 0.023374 The CI coefficients for the MIXED state nr. 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 108 22u uu du0 uu -0.148384 0.022018 110 22u uu 020 uu -0.109224 0.011930 131 2u2 uu 200 uu -0.164998 0.027224 133 2u2 uu ud0 uu -0.087392 0.007637 159 u22 uu d0u uu 0.121835 0.014844 160 u22 uu 0du uu 0.069986 0.004898 173 uuu 22 2uu 00 0.137726 0.018969 174 uuu 22 u2u 00 0.083906 0.007040 197 2uu 2u 2u0 u0 0.176668 0.031212 198 2uu 2u u20 u0 0.110604 0.012233 226 u2u 2u duu u0 0.127508 0.016258 228 u2u 2u 02u u0 0.086564 0.007493 251 uu2 2u 20u u0 0.136084 0.018519 253 uu2 2u udu u0 0.071721 0.005144 285 2uu u2 2u0 0u -0.167102 0.027923 286 2uu u2 u20 0u -0.105809 0.011196 314 u2u u2 duu 0u -0.122425 0.014988 316 u2u u2 02u 0u -0.082828 0.006861 339 uu2 u2 20u 0u -0.128810 0.016592 341 uu2 u2 udu 0u -0.069367 0.004812 542 uuu 20 2uu 20 -0.148022 0.021910 543 uuu 20 u2u 20 -0.089765 0.008058 569 2u0 uu 220 uu 0.182653 0.033362 595 u20 uu d2u uu 0.133743 0.017887 617 20u uu 220 uu -0.111764 0.012491 643 udu uu d2u uu -0.056546 0.003197 644 udu uu 2ud uu -0.104113 0.010840 645 udu uu u2d uu -0.070004 0.004900 671 02u uu du2 uu -0.104798 0.010983 673 02u uu 022 uu -0.074466 0.005545 690 uud uu 2du uu 0.101262 0.010254 692 uud uu 2ud uu 0.067096 0.004502 714 u02 uu 2du uu -0.072022 0.005187 742 0u2 uu 202 uu -0.117854 0.013890 744 0u2 uu ud2 uu -0.058713 0.003447 773 uuu du 2uu ud 0.127183 0.016176 774 uuu du u2u ud 0.077300 0.005975 794 uuu ud 2uu du 0.126355 0.015966 795 uuu ud u2u du 0.077684 0.006035 824 uuu 02 2uu 02 -0.133646 0.017861 825 uuu 02 u2u 02 -0.081884 0.006705 836 2uu u0 2u0 2u -0.180224 0.032481 837 2uu u0 u20 2u -0.113565 0.012897 865 u2u u0 duu 2u -0.131255 0.017228 867 u2u u0 02u 2u -0.088620 0.007854 890 uu2 u0 20u 2u -0.138382 0.019150 892 uu2 u0 udu 2u -0.074195 0.005505 924 2uu 0u 2u0 u2 0.171233 0.029321 925 2uu 0u u20 u2 0.107804 0.011622 953 u2u 0u duu u2 0.123779 0.015321 955 u2u 0u 02u u2 0.084443 0.007131 978 uu2 0u 20u u2 0.132082 0.017446 980 uu2 0u udu u2 0.069998 0.004900 986 uu0 2u 22u u0 0.149985 0.022495 1012 u0u 2u 22u u0 -0.088932 0.007909 1039 0uu 2u 2u2 u0 -0.125363 0.015716 1040 0uu 2u u22 u0 -0.075446 0.005692 1067 uu0 u2 22u 0u -0.141876 0.020129 1093 u0u u2 22u 0u 0.085129 0.007247 1120 0uu u2 2u2 0u 0.119105 0.014186 1121 0uu u2 u22 0u 0.072492 0.005255 1195 uuu 00 2uu 22 0.143592 0.020619 1196 uuu 00 u2u 22 0.087562 0.007667 1202 0u0 uu 222 uu 0.129022 0.016647 1206 00u uu 222 uu -0.076570 0.005863 1210 uu0 u0 22u 2u -0.152480 0.023250 1216 u0u u0 22u 2u 0.091023 0.008285 1223 0uu u0 2u2 2u 0.127481 0.016252 1224 0uu u0 u22 2u 0.077224 0.005963 1231 uu0 0u 22u u2 0.145468 0.021161 1237 u0u 0u 22u u2 -0.086789 0.007532 1244 0uu 0u 2u2 u2 -0.121731 0.014818 1245 0uu 0u u22 u2 -0.073705 0.005432 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 58.36 30.00 291.80 12.00 116.72 11 JOBMIX 324.55 0.00 0.00 34.00 194.30 15 JOBIPH 324.55 43.00 340.73 0.00 0.00 16 MOLONE 762.45 18.00 888.09 76.00 2527.03 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 9127.00 2336272.84 0.00 0.00 50 LUSCR1 151794.52 23149.0013108407.45 11160.00 6090955.16 60 LUSCR2 15009.02 7344.00 441051.11 252.00 12534.34 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 54974.85 33432.00 444788.20 26352.00 329940.23 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 73200.0016333992.92 37918.00 6438108.40 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 114 910.70 0.08 TR2NSB 114 254.43 0.02 SIGMA1 70773 38.34 0.00 CNTRCT 2322 58.01 0.00 SBDIAG 3 3244.00 0.28 PCG 3 553.52 0.05 RESDIA 31 166.37 0.01 SIGMA 34 5646.37 0.48 DIADNS 156 284.77 0.02 TRDNS2O 3 146.20 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 11724.49 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Tue Feb 4 10:38:38 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Tue Feb 4 10:38:38 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fer/C2V/52+/molcas Retour dans le repertoire de depart Debut de creation de variables Project=52- Taches=automolcas CurrDir=/home/yannick/calculs/C2V/52/52- WorkDir=/work1/yannick/Fer/C2V/52-/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fer/C2V/52-/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 52-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fer/C2V/52-/molcas/52-.returncode --- Start Module: automolcas at Mon Feb 3 16:38:57 CET 2003 Input File: /home/yannick/calculs/C2V/52/52-/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 52-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fer/C2V/52-/molcas/52-.OneInt Making symbolic link RELAX /work1/yannick/Fer/C2V/52-/molcas/52-.Relax Making symbolic link ONEREL /work1/yannick/Fer/C2V/52-/molcas/52-.OneRel Making symbolic link COMREL /work1/yannick/Fer/C2V/52-/molcas/52-.ComRel Making symbolic link BASINT /work1/yannick/Fer/C2V/52-/molcas/52-.BasInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/52-/molcas/52-.ComFile Making symbolic link SYMINFO /work1/yannick/Fer/C2V/52-/molcas/52-.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fer/C2V/52-/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fer/C2V/52-/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fer/C2V/52-/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fer/C2V/52-/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fer/C2V/52-/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fer/C2V/52-/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fer/C2V/52-/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fer/C2V/52-/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fer/C2V/52-/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fer/C2V/52-/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fer/C2V/52-/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fer/C2V/52-/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fer/C2V/52-/molcas/52-.molcas_info Making symbolic link returncode /work1/yannick/Fer/C2V/52-/molcas/52-.returncode --- Start Module: seward at Mon Feb 3 16:38:58 CET 2003 Input File: yannick.temp_interpret.13111 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 16:38:58 SEWARD has 33554432 double precision words available. The SQUARE option is obsolete and is ignored! Basis Set 1 Label: Fe.ECP.Dolg..6s5p3d1f.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg..2s3p.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Reflection in the xy-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for C2v E s(xz) s(xy) C2(x) a1 1 1 1 1 x b1 1 -1 1 -1 y, xy, Rz b2 1 1 -1 -1 z, xz, Ry a2 1 -1 -1 1 yz, Rx, I Basis set label:FE.ECP.DOLG..6S5P3D1F.. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE 0.0000000000 0.0000000000 2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H2 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG..2S3P.. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N1 1.6880922256 2.9237840495 4.7999040110 N2 -3.3761844512 0.0000000000 4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H2 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H2 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N1 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N1 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N1 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 12 N1 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 13 N2 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 14 N2 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H2 5.444795 5.444795 8.487148 0.000000 5 H2 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N1 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N1 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N1 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 12 N1 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 13 N2 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 14 N2 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 5.152149 0.000000 9 N1 7.960609 5.765740 0.000000 10 N1 5.765740 7.960609 5.847568 0.000000 11 N1 7.960609 5.765740 9.599808 11.240568 0.000000 12 N1 5.765740 7.960609 11.240568 9.599808 5.847568 0.000000 13 N2 5.765651 5.765651 5.847684 5.847684 11.240628 11.240628 14 N2 5.765651 5.765651 11.240628 11.240628 5.847684 5.847684 13 N2 14 N2 13 N2 0.000000 14 N2 9.599808 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H2 2.881262 2.881262 4.491206 0.000000 5 H2 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N1 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N1 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N1 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 12 N1 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 13 N2 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 14 N2 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 2.726400 0.000000 9 N1 4.212573 3.051098 0.000000 10 N1 3.051098 4.212573 3.094400 0.000000 11 N1 4.212573 3.051098 5.080000 5.948253 0.000000 12 N1 3.051098 4.212573 5.948253 5.080000 3.094400 0.000000 13 N2 3.051051 3.051051 3.094461 3.094461 5.948285 5.948285 14 N2 3.051051 3.051051 5.948285 5.948285 3.094461 3.094461 13 N2 14 N2 13 N2 0.000000 14 N2 5.080000 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG..6S5P3D1F.. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 23 0.544717800E+01 0.156285 0.000000 24 0.824547000E+00 0.904691 0.000000 25 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG..2S3P.. Type s No. Exponent Contraction Coefficients 29 0.471055180E+02 -0.014408 0.000000 30 0.591134600E+01 0.129568 0.000000 31 0.976483000E+00 -0.563118 0.000000 32 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 33 0.166922190E+02 0.044856 0.000000 0.000000 34 0.390070200E+01 0.222613 0.000000 0.000000 35 0.107825300E+01 0.500188 0.000000 0.000000 36 0.284189000E+00 0.000000 1.000000 0.000000 37 0.702000000E-01 0.000000 0.000000 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 47 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 48 0.137602130E+01 1.000000 0.000000 49 0.134635500E+00 0.000000 1.000000 Number of primitives 240 Number of basis functions 167 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a1 Basis function(s) of irrep: x Basis Label Type Center Phase 1 FE 1s 1 1 2 1 2 FE 1s 1 1 2 1 3 FE 1s 1 1 2 1 4 FE 1s 1 1 2 1 5 FE 1s 1 1 2 1 6 FE 1s 1 1 2 1 7 FE 2px 1 1 2 1 8 FE 2px 1 1 2 1 9 FE 2px 1 1 2 1 10 FE 2px 1 1 2 1 11 FE 2px 1 1 2 1 12 FE 2pz 1 1 2 -1 13 FE 2pz 1 1 2 -1 14 FE 2pz 1 1 2 -1 15 FE 2pz 1 1 2 -1 16 FE 2pz 1 1 2 -1 17 FE 3d0 1 1 2 1 18 FE 3d0 1 1 2 1 19 FE 3d0 1 1 2 1 20 FE 3d1+ 1 1 2 -1 21 FE 3d1+ 1 1 2 -1 22 FE 3d1+ 1 1 2 -1 23 FE 3d2+ 1 1 2 1 24 FE 3d2+ 1 1 2 1 25 FE 3d2+ 1 1 2 1 26 FE 4f0 1 1 2 -1 27 FE 4f1+ 1 1 2 1 28 FE 4f2+ 1 1 2 -1 29 FE 4f3+ 1 1 2 1 30 H1 1s 3 1 31 H1 1s 3 1 32 H2 1s 4 1 5 1 33 H2 1s 4 1 5 1 34 O1 1s 6 1 35 O1 1s 6 1 36 O1 2px 6 1 37 O1 2px 6 1 38 O1 2px 6 1 39 O23 1s 7 1 8 1 40 O23 1s 7 1 8 1 41 O23 2px 7 1 8 1 42 O23 2px 7 1 8 1 43 O23 2px 7 1 8 1 44 O23 2py 7 1 8 -1 45 O23 2py 7 1 8 -1 46 O23 2py 7 1 8 -1 47 N1 1s 9 1 10 1 11 1 12 1 48 N1 2px 9 1 10 1 11 1 12 1 49 N1 2px 9 1 10 1 11 1 12 1 50 N1 2py 9 1 10 -1 11 1 12 -1 51 N1 2py 9 1 10 -1 11 1 12 -1 52 N1 2pz 9 1 10 1 11 -1 12 -1 53 N1 2pz 9 1 10 1 11 -1 12 -1 54 N2 1s 13 1 14 1 55 N2 2px 13 1 14 1 56 N2 2px 13 1 14 1 57 N2 2pz 13 1 14 -1 58 N2 2pz 13 1 14 -1 Irreducible representation : b1 Basis function(s) of irrep: y, xy, Rz Basis Label Type Center Phase 59 FE 2py 1 1 2 1 60 FE 2py 1 1 2 1 61 FE 2py 1 1 2 1 62 FE 2py 1 1 2 1 63 FE 2py 1 1 2 1 64 FE 3d2- 1 1 2 1 65 FE 3d2- 1 1 2 1 66 FE 3d2- 1 1 2 1 67 FE 3d1- 1 1 2 -1 68 FE 3d1- 1 1 2 -1 69 FE 3d1- 1 1 2 -1 70 FE 4f3- 1 1 2 1 71 FE 4f2- 1 1 2 -1 72 FE 4f1- 1 1 2 1 73 H2 1s 4 1 5 -1 74 H2 1s 4 1 5 -1 75 O1 2py 6 1 76 O1 2py 6 1 77 O1 2py 6 1 78 O23 1s 7 1 8 -1 79 O23 1s 7 1 8 -1 80 O23 2px 7 1 8 -1 81 O23 2px 7 1 8 -1 82 O23 2px 7 1 8 -1 83 O23 2py 7 1 8 1 84 O23 2py 7 1 8 1 85 O23 2py 7 1 8 1 86 N1 1s 9 1 10 -1 11 1 12 -1 87 N1 2px 9 1 10 -1 11 1 12 -1 88 N1 2px 9 1 10 -1 11 1 12 -1 89 N1 2py 9 1 10 1 11 1 12 1 90 N1 2py 9 1 10 1 11 1 12 1 91 N1 2pz 9 1 10 -1 11 -1 12 1 92 N1 2pz 9 1 10 -1 11 -1 12 1 93 N2 2py 13 1 14 1 94 N2 2py 13 1 14 1 Irreducible representation : b2 Basis function(s) of irrep: z, xz, Ry Basis Label Type Center Phase 95 FE 1s 1 1 2 -1 96 FE 1s 1 1 2 -1 97 FE 1s 1 1 2 -1 98 FE 1s 1 1 2 -1 99 FE 1s 1 1 2 -1 100 FE 1s 1 1 2 -1 101 FE 2px 1 1 2 -1 102 FE 2px 1 1 2 -1 103 FE 2px 1 1 2 -1 104 FE 2px 1 1 2 -1 105 FE 2px 1 1 2 -1 106 FE 2pz 1 1 2 1 107 FE 2pz 1 1 2 1 108 FE 2pz 1 1 2 1 109 FE 2pz 1 1 2 1 110 FE 2pz 1 1 2 1 111 FE 3d0 1 1 2 -1 112 FE 3d0 1 1 2 -1 113 FE 3d0 1 1 2 -1 114 FE 3d1+ 1 1 2 1 115 FE 3d1+ 1 1 2 1 116 FE 3d1+ 1 1 2 1 117 FE 3d2+ 1 1 2 -1 118 FE 3d2+ 1 1 2 -1 119 FE 3d2+ 1 1 2 -1 120 FE 4f0 1 1 2 1 121 FE 4f1+ 1 1 2 -1 122 FE 4f2+ 1 1 2 1 123 FE 4f3+ 1 1 2 -1 124 O1 2pz 6 1 125 O1 2pz 6 1 126 O1 2pz 6 1 127 O23 2pz 7 1 8 1 128 O23 2pz 7 1 8 1 129 O23 2pz 7 1 8 1 130 N1 1s 9 1 10 1 11 -1 12 -1 131 N1 2px 9 1 10 1 11 -1 12 -1 132 N1 2px 9 1 10 1 11 -1 12 -1 133 N1 2py 9 1 10 -1 11 -1 12 1 134 N1 2py 9 1 10 -1 11 -1 12 1 135 N1 2pz 9 1 10 1 11 1 12 1 136 N1 2pz 9 1 10 1 11 1 12 1 137 N2 1s 13 1 14 -1 138 N2 2px 13 1 14 -1 139 N2 2px 13 1 14 -1 140 N2 2pz 13 1 14 1 141 N2 2pz 13 1 14 1 Irreducible representation : a2 Basis function(s) of irrep: yz, Rx, I Basis Label Type Center Phase 142 FE 2py 1 1 2 -1 143 FE 2py 1 1 2 -1 144 FE 2py 1 1 2 -1 145 FE 2py 1 1 2 -1 146 FE 2py 1 1 2 -1 147 FE 3d2- 1 1 2 -1 148 FE 3d2- 1 1 2 -1 149 FE 3d2- 1 1 2 -1 150 FE 3d1- 1 1 2 1 151 FE 3d1- 1 1 2 1 152 FE 3d1- 1 1 2 1 153 FE 4f3- 1 1 2 -1 154 FE 4f2- 1 1 2 1 155 FE 4f1- 1 1 2 -1 156 O23 2pz 7 1 8 -1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 N1 1s 9 1 10 -1 11 -1 12 1 160 N1 2px 9 1 10 -1 11 -1 12 1 161 N1 2px 9 1 10 -1 11 -1 12 1 162 N1 2py 9 1 10 1 11 -1 12 -1 163 N1 2py 9 1 10 1 11 -1 12 -1 164 N1 2pz 9 1 10 -1 11 1 12 -1 165 N1 2pz 9 1 10 -1 11 1 12 -1 166 N2 2py 13 1 14 -1 167 N2 2py 13 1 14 -1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 116736 Words(Real*8) in the first phase (= 19 bins). SEWARD will use a sorting area of 7431076 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 36769435 Number of nonzero integrals = 37777606 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 49.71 0.04 ONEEL_ 11 60.85 0.05 M1INT 159 0.11 0.00 DRV2EL 1 857.03 0.72 SORT2 1 220.50 0.18 - - - - - - - - - - - - - - - - - - - - - - - - Total 1192.24 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 630.44 30.00 444.94 42.00 1554.44 3 COMFILE 2842.51 56.00 2.95 52.00 2892.95 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 446736.84 4619.00 1182464.00 60103.00 1626371.38 50 TEMP01 111680.00 1745.00 111680.00 57225.00 222640.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 6480.00 1295333.91 117424.00 1853459.63 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 857.01 k2 2.30 Seward 1192.24 Communication 0.00 Elapsed times: 1 k4 1127.04 k2 2.55 Seward 4138.73 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 5565. AO_ShlQ 26846. AO_ShlQ_Proc 24849. AO_ShlQ_Skip 1997. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 14028 83465192 DAB_EGP REAL 48 14028 83479228 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Mon Feb 3 16:45:52 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 52-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/52-/molcas/52-.OneInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/52-/molcas/52-.ComFile Making symbolic link RELAX /work1/yannick/Fer/C2V/52-/molcas/52-.Relax Making symbolic link EXTRACT /work1/yannick/Fer/C2V/52-/molcas/52-.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fer/C2V/52-/molcas/52-.JobIph Making symbolic link VBWFN /work1/yannick/Fer/C2V/52-/molcas/52-.VbWfn Making symbolic link TRAINT /work1/yannick/Fer/C2V/52-/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fer/C2V/52-/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fer/C2V/52-/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fer/C2V/52-/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fer/C2V/52-/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fer/C2V/52-/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fer/C2V/52-/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fer/C2V/52-/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fer/C2V/52-/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fer/C2V/52-/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fer/C2V/52-/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/52-/molcas/52-.molcas_info Making symbolic link MOLDEN /work1/yannick/Fer/C2V/52-/molcas/52-.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fer/C2V/52-/molcas/52-.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fer/C2V/52-/molcas/52-.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fer/C2V/52-/molcas/52-.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fer/C2V/52-/molcas/52-.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fer/C2V/52-/molcas/52-.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fer/C2V/52-/molcas/52-.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fer/C2V/52-/molcas/52-.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fer/C2V/52-/molcas/52-.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fer/C2V/52-/molcas/52-.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fer/C2V/52-/molcas/52-.GV.off Making symbolic link GV1.off /work1/yannick/Fer/C2V/52-/molcas/52-.GV1.off Existing file returncode --- Start Module: rasscf at Mon Feb 3 16:45:53 CET 2003 Input File: yannick.temp_interpret.10246 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 16:45:53 grabit: MOLCASDISK is 1024 MBytes Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 16:39:03 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 2.5 State symmetry 3 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 1245 Number of determinants 1356 Number of root(s) required 3 Root chosen for geometry opt. 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 8 6 0 -303.50905086 0.00E+00 13 35 1 0.39E-01 0.25E-01 0.80 0.00 SX NO 2.59 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 0 -303.51566747 -0.66E-02 11 34 1 -0.29E-01 0.55E-01 0.81 1.37 QN YES 1.48 No convergence in the CI section: MAXJT will be increased to 56 3 54 5 0 -303.52006443 -0.44E-02 3 51 1 0.18E-01 0.72E-02 0.81 0.89 QN YES 1.56 4 2 5 0 -303.52056621 -0.50E-03 1 24 4 -0.77E-02 0.67E-02 0.81 1.48 QN YES 1.00 5 25 5 0 -303.52077244 -0.21E-03 1 24 4 0.35E-02 -0.24E-02 0.81 1.02 QN YES 1.22 6 9 4 0 -303.52078941 -0.17E-04 1 24 4 0.12E-02 0.14E-02 0.81 1.32 QN YES 1.07 7 18 4 0 -303.52079330 -0.39E-05 7 24 3 -0.16E-03 0.93E-04 0.81 1.06 QN YES 1.19 8 9 4 0 -303.52079362 -0.32E-06 1 24 4 -0.14E-03 0.61E-04 0.81 1.22 QN YES 1.11 9 14 3 0 -303.52079372 -0.97E-07 11 34 1 -0.28E-04 0.14E-04 0.81 1.14 QN YES 1.11 10 9 3 0 -303.52079373 -0.11E-07 11 34 1 -0.15E-04 -0.97E-05 0.81 1.35 QN YES 1.11 11 22 3 0 -303.52079373 -0.41E-08 1 24 4 0.10E-04 -0.38E-05 0.81 1.15 QN YES 1.23 12 9 3 0 -303.52079373 -0.49E-09 7 17 3 -0.29E-05 0.22E-05 0.81 1.31 QN YES 1.15 Convergence after 12 iterations 13 2 3 0 -303.52079373 -0.13E-09 7 11 3 0.15E-05 0.22E-05 0.81 1.31 QN YES 1.13 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.556573 conf/sym 111 22 333 44 Coeff Weight 4 222 uu 00u uu -0.18183 0.03306 5 2uu 22 uuu 00 -0.17640 0.03112 19 22u 2u 0uu u0 -0.18591 0.03456 24 2u2 2u u0u u0 -0.17795 0.03167 40 22u u2 0uu 0u 0.18016 0.03246 45 2u2 u2 u0u 0u 0.17255 0.02977 81 2uu 20 uuu 20 -0.18850 0.03553 126 220 uu 02u uu 0.19016 0.03616 137 2ud uu duu uu 0.10244 0.01049 138 2ud uu udu uu 0.14762 0.02179 155 u2d uu 0u2 uu -0.08901 0.00792 162 202 uu 20u uu 0.17030 0.02900 180 ud2 uu u02 uu -0.09100 0.00828 202 2uu du duu uu -0.05932 0.00352 209 2uu du uuu ud 0.15618 0.02439 220 u2u du 0u2 uu 0.05655 0.00320 232 uu2 du u02 uu 0.05070 0.00257 247 2uu ud uuu du 0.16410 0.02693 248 2uu ud uuu ud 0.05479 0.00300 288 2uu 02 uuu 02 -0.17163 0.02946 362 22u u0 0uu 2u -0.19259 0.03709 373 2u2 u0 u0u 2u -0.18435 0.03399 401 22u 0u 0uu u2 0.18076 0.03267 412 2u2 0u u0u u2 0.17311 0.02997 427 2u0 2u u2u u0 0.18609 0.03463 450 20u 2u 2uu u0 0.17402 0.03028 464 udu 2u uu2 u0 -0.09295 0.00864 538 2u0 u2 u2u 0u -0.18046 0.03257 561 20u u2 2uu 0u -0.16885 0.02851 575 udu u2 uu2 0u 0.09014 0.00813 656 2uu uu ddu uu 0.06984 0.00488 666 2uu uu duu du 0.05143 0.00265 897 2uu 00 uuu 22 -0.18330 0.03360 918 200 uu 22u uu -0.17805 0.03170 924 ud0 uu u22 uu -0.09521 0.00906 931 u0d uu 2u2 uu -0.08293 0.00688 944 uu0 du u22 uu 0.05311 0.00282 947 u0u du 2u2 uu 0.05283 0.00279 979 2u0 u0 u2u 2u 0.19272 0.03714 990 20u u0 2uu 2u 0.18025 0.03249 998 udu u0 uu2 2u -0.09652 0.00932 1036 2u0 0u u2u u2 -0.18100 0.03276 1047 20u 0u 2uu u2 -0.16936 0.02868 1055 udu 0u uu2 u2 0.09035 0.00816 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.519501 conf/sym 111 22 333 44 Coeff Weight 2 222 uu u00 uu 0.10117 0.01024 3 222 uu 0u0 uu -0.18896 0.03570 9 u2u 22 uuu 00 0.08302 0.00689 13 uu2 22 uuu 00 0.13634 0.01859 17 22u 2u uu0 u0 -0.10899 0.01188 23 2u2 2u uu0 u0 -0.18406 0.03388 30 u22 2u u0u u0 0.08187 0.00670 31 u22 2u 0uu u0 -0.14740 0.02173 38 22u u2 uu0 0u 0.10242 0.01049 44 2u2 u2 uu0 0u 0.17443 0.03043 51 u22 u2 u0u 0u -0.07701 0.00593 52 u22 u2 0uu 0u 0.13974 0.01953 94 u2u 20 uuu 20 0.08900 0.00792 107 uu2 20 uuu 20 0.14612 0.02135 122 220 uu u20 uu 0.10941 0.01197 134 2ud uu 2u0 uu 0.07018 0.00493 135 2ud uu u20 uu 0.13552 0.01837 151 u2d uu udu uu -0.05210 0.00271 152 u2d uu 02u uu 0.12591 0.01585 153 u2d uu uud uu -0.06671 0.00445 160 202 uu 2u0 uu 0.17353 0.03011 175 ud2 uu 20u uu -0.06179 0.00382 176 ud2 uu duu uu 0.08063 0.00650 179 ud2 uu uud uu -0.11235 0.01262 193 022 uu u02 uu 0.07015 0.00492 194 022 uu 0u2 uu -0.12362 0.01528 200 2uu du u20 uu 0.07756 0.00602 217 u2u du 02u uu 0.05190 0.00269 222 u2u du uuu ud -0.07597 0.00577 235 uu2 du uuu ud -0.12491 0.01560 260 u2u ud uuu du -0.07603 0.00578 273 uu2 ud uuu du -0.12634 0.01596 301 u2u 02 uuu 02 0.08006 0.00641 314 uu2 02 uuu 02 0.13169 0.01734 360 22u u0 uu0 2u -0.11038 0.01218 372 2u2 u0 uu0 2u -0.18772 0.03524 385 u22 u0 u0u 2u 0.08255 0.00682 386 u22 u0 0uu 2u -0.14980 0.02244 399 22u 0u uu0 u2 0.10494 0.01101 411 2u2 0u uu0 u2 0.17759 0.03154 424 u22 0u u0u u2 -0.07897 0.00624 425 u22 0u 0uu u2 0.14233 0.02026 439 u20 2u u2u u0 -0.08829 0.00780 462 udu 2u 2uu u0 -0.06603 0.00436 476 02u 2u uu2 u0 0.07516 0.00565 487 uud 2u u2u u0 -0.13232 0.01751 498 u02 2u 2uu u0 -0.13563 0.01840 512 0u2 2u uu2 u0 0.12051 0.01452 550 u20 u2 u2u 0u 0.08309 0.00690 573 udu u2 2uu 0u 0.06257 0.00391 587 02u u2 uu2 0u -0.07104 0.00505 598 uud u2 u2u 0u 0.12613 0.01591 609 u02 u2 2uu 0u 0.12870 0.01656 623 0u2 u2 uu2 0u -0.11474 0.01317 901 u2u 00 uuu 22 0.08582 0.00737 905 uu2 00 uuu 22 0.14110 0.01991 922 ud0 uu 22u uu 0.06646 0.00442 928 020 uu u22 uu 0.07526 0.00566 930 u0d uu 22u uu 0.11699 0.01369 936 0ud uu u22 uu 0.08985 0.00807 939 002 uu 2u2 uu 0.11383 0.01296 952 0uu du u22 uu 0.05083 0.00258 985 u20 u0 u2u 2u -0.08900 0.00792 996 udu u0 2uu 2u -0.06656 0.00443 1004 02u u0 uu2 2u 0.07575 0.00574 1009 uud u0 u2u 2u -0.13441 0.01807 1014 u02 u0 2uu 2u -0.13782 0.01899 1022 0u2 u0 uu2 2u 0.12236 0.01497 1042 u20 0u u2u u2 0.08516 0.00725 1053 udu 0u 2uu u2 0.06397 0.00409 1061 02u 0u uu2 u2 -0.07254 0.00526 1066 uud 0u u2u u2 0.12822 0.01644 1071 u02 0u 2uu u2 0.13101 0.01716 1079 0u2 0u uu2 u2 -0.11645 0.01356 printout of CI-coefficients larger than 0.05 for root 3 energy= -303.486307 conf/sym 111 22 333 44 Coeff Weight 2 222 uu u00 uu -0.17881 0.03197 3 222 uu 0u0 uu -0.11066 0.01225 9 u2u 22 uuu 00 -0.13989 0.01957 13 uu2 22 uuu 00 0.07896 0.00623 17 22u 2u uu0 u0 0.18579 0.03452 23 2u2 2u uu0 u0 -0.10954 0.01200 30 u22 2u u0u u0 -0.14226 0.02024 31 u22 2u 0uu u0 -0.08404 0.00706 38 22u u2 uu0 0u -0.17599 0.03097 44 2u2 u2 uu0 0u 0.10415 0.01085 51 u22 u2 u0u 0u 0.13483 0.01818 52 u22 u2 0uu 0u 0.07983 0.00637 94 u2u 20 uuu 20 -0.14995 0.02249 107 uu2 20 uuu 20 0.08458 0.00715 122 220 uu u20 uu -0.18637 0.03473 134 2ud uu 2u0 uu -0.11690 0.01366 135 2ud uu u20 uu 0.08279 0.00685 151 u2d uu udu uu 0.09218 0.00850 152 u2d uu 02u uu 0.07372 0.00543 153 u2d uu uud uu 0.11350 0.01288 160 202 uu 2u0 uu 0.10526 0.01108 175 ud2 uu 20u uu 0.10876 0.01183 179 ud2 uu uud uu -0.06617 0.00438 193 022 uu u02 uu -0.12150 0.01476 194 022 uu 0u2 uu -0.06923 0.00479 199 2uu du 2u0 uu 0.07251 0.00526 222 u2u du uuu ud 0.12800 0.01638 235 uu2 du uuu ud -0.07307 0.00534 260 u2u ud uuu du 0.12911 0.01667 273 uu2 ud uuu du -0.07356 0.00541 301 u2u 02 uuu 02 -0.13574 0.01842 314 uu2 02 uuu 02 0.07688 0.00591 360 22u u0 uu0 2u 0.18949 0.03590 372 2u2 u0 uu0 2u -0.11192 0.01253 385 u22 u0 u0u 2u -0.14453 0.02089 386 u22 u0 0uu 2u -0.08558 0.00732 399 22u 0u uu0 u2 -0.17998 0.03239 411 2u2 0u uu0 u2 0.10649 0.01134 424 u22 0u u0u u2 0.13802 0.01905 425 u22 0u 0uu u2 0.08171 0.00668 439 u20 2u u2u u0 0.14748 0.02175 462 udu 2u 2uu u0 0.11239 0.01263 476 02u 2u uu2 u0 -0.12557 0.01577 487 uud 2u u2u u0 -0.07842 0.00615 498 u02 2u 2uu u0 -0.07989 0.00638 512 0u2 2u uu2 u0 0.06859 0.00471 550 u20 u2 u2u 0u -0.13978 0.01954 573 udu u2 2uu 0u -0.10720 0.01149 587 02u u2 uu2 0u 0.11959 0.01430 598 uud u2 u2u 0u 0.07487 0.00561 609 u02 u2 2uu 0u 0.07602 0.00578 623 0u2 u2 uu2 0u -0.06548 0.00429 901 u2u 00 uuu 22 -0.14545 0.02116 905 uu2 00 uuu 22 0.08232 0.00678 922 ud0 uu 22u uu -0.11218 0.01258 928 020 uu u22 uu -0.12541 0.01573 930 u0d uu 22u uu 0.07049 0.00497 935 0ud uu 2u2 uu -0.07803 0.00609 936 0ud uu u22 uu 0.05289 0.00280 939 002 uu 2u2 uu 0.06621 0.00438 985 u20 u0 u2u 2u 0.14976 0.02243 996 udu u0 2uu 2u 0.11403 0.01300 1004 02u u0 uu2 2u -0.12757 0.01627 1009 uud u0 u2u 2u -0.07979 0.00637 1014 u02 u0 2uu 2u -0.08133 0.00661 1022 0u2 u0 uu2 2u 0.06984 0.00488 1042 u20 0u u2u u2 -0.14306 0.02047 1053 udu 0u 2uu u2 -0.10937 0.01196 1061 02u 0u uu2 u2 0.12196 0.01487 1066 uud 0u u2u u2 0.07643 0.00584 1071 u02 0u 2uu u2 0.07779 0.00605 1079 0u2 0u uu2 u2 -0.06684 0.00447 Natural orbitals and occupation numbers for root 1 sym 1: 1.890317 1.027241 0.981237 sym 2: 1.011414 0.972075 sym 3: 0.972753 1.018789 1.109645 sym 4: 1.027957 0.988572 Natural orbitals and occupation numbers for root 2 sym 1: 1.171423 1.016166 1.791297 sym 2: 1.013506 0.973293 sym 3: 0.981681 1.208097 0.831296 sym 4: 1.027012 0.986230 Natural orbitals and occupation numbers for root 3 sym 1: 1.174426 1.807110 0.993724 sym 2: 1.011548 0.973039 sym 3: 1.188922 1.004745 0.830995 sym 4: 1.027155 0.988336 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 2.5 State symmetry 3 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 1245 Number of determinants 1356 Number of root(s) required 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 Root passed to geometry opt. 3 Final optimization conditions: ------------------------------ Average CI energy -303.52079373 RASSCF energy for state 3 -303.48630728 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.210E-04 Max non-diagonal density matrix element 0.220E-05 Maximum BLB matrix element 0.146E-05 (orbital pair 7, 11 in symmetry 3) Norm of electronic gradient 0.137E+00 Final state energy(ies): ------------------------ root number 1 E = -303.55657287 a.u. root number 2 E = -303.51950105 a.u. root number 3 E = -303.48630728 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6835 -3.1217 -3.1131 -1.5531 -1.5356 -0.9696 -0.9099 -0.8250 -0.7976 -0.7488 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE 1s 0.6130 -0.0009 0.0000 -0.0396 -0.0001 -0.0814 -0.0001 -0.0533 0.0006 -0.0002 2 FE 1s 1.0869 -0.0023 -0.0001 -0.0824 -0.0001 -0.1751 -0.0001 -0.0965 0.0011 -0.0004 3 FE 1s 0.7211 0.0006 0.0001 -0.0664 -0.0002 -0.1423 0.0000 -0.1655 0.0018 -0.0005 4 FE 1s 0.0238 0.0032 0.0002 0.1728 -0.0001 0.2426 0.0011 0.0390 -0.0006 -0.0010 5 FE 1s -0.0081 -0.0026 -0.0002 -0.0136 0.0003 -0.0568 -0.0005 0.0252 -0.0001 0.0008 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0000 0.0119 0.0000 0.0473 -0.0005 0.0001 7 FE 2px 0.0000 -0.0003 0.1579 0.0000 -0.0091 0.0000 0.0128 -0.0002 -0.0117 0.0047 8 FE 2px 0.0001 -0.0022 1.0474 0.0003 -0.0633 0.0002 0.0914 -0.0013 -0.0834 0.0334 9 FE 2px 0.0000 -0.0011 0.5509 0.0000 -0.0197 -0.0001 0.0309 -0.0009 -0.0656 0.0498 10 FE 2px 0.0001 -0.0003 0.0052 0.0000 0.0469 0.0004 -0.0731 0.0014 0.1080 -0.0610 11 FE 2px 0.0001 0.0000 0.0003 0.0000 -0.0028 0.0002 -0.0028 0.0034 0.2206 -0.2145 12 FE 2pz -0.0001 -0.1572 -0.0003 0.0099 0.0000 0.0152 0.0000 -0.0168 0.0002 0.0000 13 FE 2pz -0.0004 -1.0425 -0.0021 0.0693 0.0001 0.1081 0.0000 -0.1199 0.0014 -0.0002 14 FE 2pz 0.0007 -0.5537 -0.0013 0.0274 0.0002 0.0307 -0.0002 -0.1047 0.0014 -0.0002 15 FE 2pz -0.0010 -0.0057 0.0003 -0.0647 -0.0003 -0.0422 0.0001 0.2932 -0.0038 0.0003 16 FE 2pz 0.0010 0.0027 0.0001 0.0105 -0.0001 0.0434 0.0004 0.1800 -0.0025 0.0002 17 FE 3d0 0.0022 0.0018 0.0000 0.0026 0.0002 0.0432 -0.0009 -0.0076 -0.0020 -0.0004 18 FE 3d0 0.0018 0.0047 0.0000 0.0052 0.0001 0.0319 -0.0003 0.0133 -0.0011 -0.0001 19 FE 3d0 0.0002 -0.0080 -0.0005 0.0110 0.0002 -0.0002 0.0000 0.0269 0.0000 0.0006 20 FE 3d1+ 0.0000 0.0000 0.0017 0.0002 -0.0337 0.0003 0.1295 0.0006 0.0527 -0.0850 21 FE 3d1+ -0.0001 0.0001 0.0010 0.0001 -0.0304 0.0001 0.0642 0.0011 0.0649 -0.0902 22 FE 3d1+ 0.0001 0.0001 0.0015 -0.0002 0.0008 -0.0004 0.0296 0.0021 0.1442 -0.1441 23 FE 3d2+ 0.0001 0.0001 -0.0012 -0.0001 0.0221 0.0003 -0.0481 -0.0011 -0.0975 -0.0370 24 FE 3d2+ 0.0007 -0.0001 -0.0006 -0.0005 0.0177 -0.0008 -0.0196 -0.0018 -0.0852 -0.0110 25 FE 3d2+ -0.0003 0.0000 0.0014 -0.0001 0.0076 -0.0002 -0.0483 -0.0028 -0.1715 0.1484 26 FE 4f0 -0.0003 -0.0010 0.0000 0.0010 -0.0001 -0.0001 0.0001 -0.0009 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0001 0.0011 0.0000 0.0010 -0.0001 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 0.0000 -0.0017 0.0002 0.0023 0.0009 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0004 0.0004 0.0013 0.0000 0.0007 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0002 0.0005 -0.0001 0.0657 0.0994 -0.1273 0.1909 0.0250 0.0086 0.0424 31 H1 1s -0.0005 0.0007 -0.0005 0.0000 0.0119 -0.0490 0.0820 0.0502 0.0910 -0.0524 32 H2 1s 0.0004 0.0009 0.0002 0.1325 -0.0988 -0.2551 -0.1903 0.0503 -0.0093 -0.0420 33 H2 1s -0.0011 0.0013 0.0006 0.0004 -0.0119 -0.0977 -0.0815 0.0964 -0.0924 0.0534 34 O1 1s -0.0005 -0.0029 -0.0037 -0.2499 -0.3622 -0.0067 0.0553 0.0268 0.0275 0.0104 35 O1 1s -0.0002 0.0040 0.0062 0.2871 0.4256 0.0189 -0.0980 -0.0298 0.0113 -0.1022 36 O1 2px -0.0005 -0.0031 -0.0037 0.0133 0.0315 -0.2648 0.3974 0.0612 0.0287 0.0765 37 O1 2px -0.0001 -0.0038 -0.0024 0.0054 0.0048 -0.2127 0.3302 0.0251 -0.0086 0.0913 38 O1 2px 0.0017 -0.0003 -0.0002 0.0228 0.0130 -0.0153 0.0615 -0.0280 -0.1058 0.1031 39 O23 1s -0.0012 -0.0063 0.0039 -0.5032 0.3592 -0.0132 -0.0549 0.0525 -0.0282 -0.0096 40 O23 1s -0.0001 0.0075 -0.0056 0.5790 -0.4229 0.0383 0.0980 -0.0617 -0.0112 0.1009 41 O23 2px 0.0007 0.0032 -0.0009 -0.0133 0.0211 0.2656 0.0951 -0.0578 0.4384 0.5955 42 O23 2px 0.0004 0.0037 0.0017 -0.0051 0.0038 0.2139 0.0857 -0.0238 0.3287 0.5272 43 O23 2px -0.0018 0.0004 0.0001 -0.0229 0.0078 0.0148 0.0101 0.0228 -0.1966 0.3319 44 O23 2py 0.0009 0.0055 -0.0039 -0.0234 0.0239 0.4596 0.4027 -0.1083 -0.2181 -0.2565 45 O23 2py 0.0004 0.0064 -0.0032 -0.0092 0.0029 0.3700 0.3316 -0.0470 -0.1993 -0.1991 46 O23 2py -0.0028 0.0005 -0.0004 -0.0395 0.0105 0.0265 0.0643 0.0460 -0.0092 -0.0719 47 N1 1s 0.0020 -0.0023 0.0016 0.0040 -0.0009 0.0258 0.0073 0.1533 0.0837 -0.0722 48 N1 2px 0.0001 0.0018 -0.0009 -0.0061 0.0015 -0.0585 -0.0177 -0.3673 -0.2067 0.1727 49 N1 2px -0.0009 0.0011 -0.0033 -0.0036 -0.0139 -0.0422 -0.0056 -0.3048 -0.3370 0.2934 50 N1 2py 0.0001 0.0030 -0.0019 -0.0105 0.0005 -0.1012 -0.0297 -0.6359 -0.3697 0.3182 51 N1 2py -0.0016 0.0018 -0.0013 -0.0066 0.0044 -0.0733 -0.0380 -0.5244 -0.3903 0.3204 52 N1 2pz 0.0002 0.0023 -0.0015 -0.0094 0.0005 -0.0834 -0.0231 -0.5084 -0.3085 0.2548 53 N1 2pz -0.0021 0.0065 -0.0016 -0.0057 -0.0004 -0.0808 -0.0280 -0.6296 -0.3255 0.2944 54 N2 1s 0.0010 -0.0011 -0.0016 0.0020 0.0009 0.0128 -0.0072 0.0748 -0.0865 0.0729 55 N2 2px -0.0002 -0.0017 -0.0020 0.0060 0.0012 0.0580 -0.0341 0.3577 -0.4370 0.3648 56 N2 2px 0.0007 -0.0010 -0.0027 0.0038 -0.0031 0.0420 -0.0355 0.2924 -0.5181 0.4270 57 N2 2pz 0.0002 0.0011 0.0015 -0.0047 -0.0005 -0.0414 0.0227 -0.2472 0.3176 -0.2568 58 N2 2pz -0.0009 0.0033 0.0018 -0.0029 0.0003 -0.0404 0.0275 -0.3075 0.3370 -0.2972 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1869 -0.1546 -0.1424 -0.0892 -0.0703 -0.0407 -0.0112 Occ. No. 1.4120 1.2907 1.2482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0031 0.0005 0.0000 -0.0352 0.0000 0.0162 -0.0540 0.0003 0.0000 0.0033 2 FE 1s -0.0057 0.0012 0.0000 -0.0831 0.0000 0.0274 -0.1232 0.0005 0.0000 0.0079 3 FE 1s -0.0078 0.0003 0.0000 -0.0578 0.0000 0.0662 -0.1112 0.0008 0.0004 0.0046 4 FE 1s 0.0646 -0.0037 0.0012 0.5358 0.0043 -0.1263 1.0469 -0.0056 -0.0070 -1.2171 5 FE 1s -0.0117 0.0010 -0.0004 0.0516 0.0018 0.8024 2.6083 -0.0047 0.0064 -0.2616 6 FE 1s -0.0032 0.0000 0.0000 0.9421 -0.0016 -0.4392 -1.7744 0.0032 -0.0009 0.3744 7 FE 2px 0.0000 -0.0010 0.0024 0.0000 0.0055 0.0000 0.0000 0.0048 0.0017 0.0003 8 FE 2px -0.0002 -0.0073 0.0175 -0.0001 0.0402 -0.0001 -0.0001 0.0349 0.0125 0.0019 9 FE 2px 0.0002 0.0110 -0.0051 0.0000 -0.0187 0.0001 0.0000 0.0270 0.0144 0.0008 10 FE 2px -0.0003 -0.0196 -0.0093 -0.0007 0.5458 -0.0008 -0.0021 -1.0358 0.1411 -0.0164 11 FE 2px -0.0008 -0.0594 0.0488 0.0027 -1.9012 0.0053 0.0041 1.4290 -0.7585 0.0491 12 FE 2pz 0.0020 0.0000 0.0000 0.0003 0.0000 -0.0053 0.0033 0.0000 0.0000 -0.0101 13 FE 2pz 0.0148 -0.0002 0.0000 0.0022 -0.0001 -0.0389 0.0238 -0.0003 -0.0001 -0.0738 14 FE 2pz 0.0041 -0.0002 0.0001 0.0466 0.0001 0.0205 0.0712 -0.0003 0.0001 -0.0276 15 FE 2pz -0.0340 0.0009 -0.0003 -0.4302 -0.0024 -0.4566 -0.7090 0.0027 0.0005 1.0984 16 FE 2pz 0.0147 -0.0004 -0.0001 0.4375 0.0081 2.3233 0.5335 0.0028 0.0059 -3.0753 17 FE 3d0 1.1938 -0.0261 -0.0023 -0.0224 -0.0002 -0.0301 -0.0315 0.0003 0.0008 -0.1165 18 FE 3d0 0.4037 -0.0074 -0.0003 -0.0184 -0.0001 -0.0061 -0.0319 0.0000 0.0003 -0.1340 19 FE 3d0 0.0398 -0.0002 0.0002 0.0922 -0.0018 -0.3658 0.3564 -0.0031 -0.0050 1.4508 20 FE 3d1+ 0.0085 0.4791 -1.1535 0.0001 0.0092 -0.0001 0.0001 -0.0451 0.0945 0.0011 21 FE 3d1+ 0.0024 0.1388 -0.3495 0.0001 -0.0332 0.0000 0.0002 0.0443 0.0294 0.0009 22 FE 3d1+ -0.0015 -0.0762 0.0655 -0.0004 0.2572 -0.0008 -0.0001 0.1904 -0.1081 -0.0140 23 FE 3d2+ -0.0251 -1.1595 -0.4536 0.0002 0.0263 -0.0001 0.0005 0.0636 0.0471 0.0015 24 FE 3d2+ -0.0087 -0.3509 -0.1426 -0.0003 0.0177 0.0003 -0.0006 -0.0342 0.0516 0.0019 25 FE 3d2+ 0.0015 0.0995 -0.0779 0.0004 -0.0865 -0.0012 0.0018 0.9295 -0.4084 -0.0191 26 FE 4f0 -0.0025 0.0000 0.0002 -0.0008 0.0001 0.0007 -0.0015 0.0006 0.0005 0.0040 27 FE 4f1+ 0.0000 0.0003 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ -0.0001 -0.0009 0.0002 0.0001 -0.0001 -0.0002 -0.0001 -0.0011 -0.0027 -0.0007 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0202 -0.0243 0.0278 0.0149 -0.0042 -0.0221 0.0419 -0.0377 0.0454 -0.0038 31 H1 1s 0.0057 -0.0479 0.0422 -0.0611 -0.0763 0.0300 -0.1778 0.3694 -0.2484 -0.1170 32 H2 1s 0.0414 0.0231 -0.0279 0.0299 0.0041 -0.0443 0.0840 0.0368 -0.0461 -0.0088 33 H2 1s 0.0137 0.0478 -0.0425 -0.1237 0.0757 0.0604 -0.3578 -0.3678 0.2475 -0.2448 34 O1 1s 0.0053 -0.0517 0.0366 0.0399 -0.0383 -0.0394 0.0599 -0.0494 0.0334 -0.0296 35 O1 1s -0.0290 0.0887 -0.0544 -0.1268 0.2058 0.1238 -0.2252 0.0415 -0.0292 0.0536 36 O1 2px 0.0268 -0.0587 0.0540 -0.0260 0.0619 0.0221 -0.0296 0.1069 -0.1047 -0.0223 37 O1 2px 0.0374 -0.0694 0.0608 0.0038 0.1209 0.0502 0.0116 0.0701 -0.1459 -0.0013 38 O1 2px 0.0183 -0.0001 0.0009 0.2474 0.4341 -0.1003 0.7224 -1.8648 1.3665 -0.0783 39 O23 1s 0.0133 0.0512 -0.0367 0.0798 0.0381 -0.0793 0.1201 0.0484 -0.0334 -0.0563 40 O23 1s -0.0631 -0.0865 0.0542 -0.2532 -0.2048 0.2494 -0.4505 -0.0381 0.0296 0.1009 41 O23 2px -0.0289 -0.0962 -0.0754 0.0256 0.1079 -0.0222 0.0291 -0.0547 -0.1220 0.0243 42 O23 2px -0.0401 -0.0952 -0.0768 -0.0043 0.0729 -0.0502 -0.0124 -0.0936 -0.1802 0.0034 43 O23 2px -0.0178 0.0643 -0.0776 -0.2509 0.7499 0.0979 -0.7279 -0.3724 0.9382 0.0129 44 O23 2py -0.0480 -0.0101 0.1062 0.0453 0.0091 -0.0392 0.0523 0.1540 -0.0517 0.0349 45 O23 2py -0.0672 -0.0220 0.1145 -0.0064 0.0973 -0.0885 -0.0191 0.1345 -0.0669 -0.0057 46 O23 2py -0.0326 -0.0355 0.0452 -0.4341 0.0647 0.1775 -1.2642 -1.9266 1.0471 0.1232 47 N1 1s -0.0004 -0.0140 0.0133 -0.0610 0.0211 -0.0319 -0.0723 0.0042 0.0117 -0.0271 48 N1 2px -0.0022 0.0367 -0.0469 0.0399 -0.1098 -0.0391 0.0837 -0.1953 -0.2629 -0.0601 49 N1 2px 0.0117 0.0970 -0.0705 -0.0055 -0.0176 -0.2085 0.1370 -0.9568 -0.6261 -0.0268 50 N1 2py -0.0032 0.0824 -0.0586 0.0694 0.0419 -0.0686 0.1463 0.0935 0.2490 -0.0854 51 N1 2py 0.0197 0.1240 -0.1059 -0.0076 0.1756 -0.3625 0.2428 0.4773 0.6203 0.0036 52 N1 2pz 0.0162 0.0616 -0.0566 0.0861 0.0120 0.1625 0.1506 -0.0987 -0.1206 0.4032 53 N1 2pz -0.0152 0.1070 -0.0843 0.0526 0.0869 0.1562 0.1599 -0.3034 -0.3412 1.0321 54 N2 1s 0.0000 0.0141 -0.0134 -0.0305 -0.0213 -0.0159 -0.0361 -0.0041 -0.0122 -0.0143 55 N2 2px 0.0036 0.0896 -0.0746 -0.0401 -0.0184 0.0391 -0.0842 -0.0163 0.0823 0.0440 56 N2 2px -0.0079 0.1568 -0.1276 0.0046 0.1455 0.2072 -0.1392 -0.0645 0.2218 -0.0254 57 N2 2pz 0.0071 -0.0619 0.0569 0.0432 -0.0110 0.0810 0.0758 0.0979 0.1191 0.1981 58 N2 2pz -0.0101 -0.1068 0.0847 0.0263 -0.0853 0.0773 0.0808 0.3021 0.3379 0.5056 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0088 0.0051 0.0533 0.0570 0.1265 0.1480 0.1838 0.2118 0.2192 0.2881 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0002 -0.0068 0.0015 0.1768 0.0003 -0.0117 0.0192 -0.0001 -0.0001 0.0003 2 FE 1s 0.0004 0.0174 0.0028 0.3490 0.0004 -0.0736 0.0303 -0.0006 -0.0003 0.0005 3 FE 1s 0.0012 -0.1435 0.0053 0.6157 0.0012 0.1936 0.0979 0.0011 -0.0003 0.0017 4 FE 1s -0.0492 3.4147 -0.0344 -4.3099 -0.0260 -6.1487 1.4382 0.0033 -0.0100 -0.0188 5 FE 1s 0.0043 -2.0774 0.0277 3.3436 0.0105 1.9767 -0.9301 -0.0066 0.0049 0.0035 6 FE 1s 0.0087 0.1100 -0.0053 -0.6112 0.0000 0.2884 0.2483 0.0033 -0.0001 0.0011 7 FE 2px -0.0098 0.0000 -0.0033 0.0001 -0.0276 0.0001 -0.0001 0.0079 0.0009 0.0173 8 FE 2px -0.0714 -0.0001 -0.0246 0.0007 -0.2023 0.0005 -0.0011 0.0580 0.0061 0.1273 9 FE 2px -0.0253 0.0001 0.0100 0.0001 -0.1550 0.0000 -0.0007 0.0530 0.0536 0.0826 10 FE 2px 0.5718 -0.0013 0.0473 -0.0052 2.4463 -0.0041 0.0107 -0.8137 -1.1358 0.1105 11 FE 2px -2.0847 -0.0049 -1.4649 0.0155 0.0363 0.0027 0.0016 0.0451 0.8301 -1.5164 12 FE 2pz -0.0003 0.0145 0.0001 0.0052 0.0001 0.0295 0.0019 0.0001 0.0001 0.0000 13 FE 2pz -0.0021 0.1063 0.0006 0.0377 0.0007 0.2167 0.0143 0.0006 0.0006 0.0003 14 FE 2pz -0.0005 0.0034 0.0004 0.0419 0.0006 0.1488 -0.0320 -0.0003 0.0005 -0.0001 15 FE 2pz 0.0296 -1.1141 -0.0117 -0.9973 -0.0022 -0.5194 -0.8254 -0.0061 -0.0025 0.0033 16 FE 2pz -0.0792 1.3103 0.0095 0.4341 -0.0025 -0.5963 -0.0019 -0.0017 -0.0011 -0.0025 17 FE 3d0 -0.0027 -0.1085 0.0008 0.0539 -0.0006 -0.1065 0.1507 0.0012 -0.0004 0.0001 18 FE 3d0 -0.0035 0.0017 -0.0001 -0.0870 -0.0012 -0.1189 0.2324 0.0036 -0.0010 -0.0006 19 FE 3d0 0.0416 -0.1948 0.0029 1.1275 0.0135 1.2313 -4.3758 -0.0472 0.0111 -0.0009 20 FE 3d1+ -0.0398 0.0001 -0.0170 -0.0003 -0.0708 0.0005 0.0007 -0.0674 0.0886 -0.0870 21 FE 3d1+ -0.0341 -0.0001 -0.0260 0.0000 0.0967 -0.0002 0.0016 -0.1330 0.0561 -0.0688 22 FE 3d1+ 0.6456 0.0026 0.9384 -0.0074 0.1024 -0.0085 -0.0215 2.0772 0.3320 1.3951 23 FE 3d2+ -0.0486 0.0002 -0.0384 -0.0007 0.0395 0.0002 0.0015 -0.1628 0.0324 0.0779 24 FE 3d2+ -0.0547 0.0001 -0.0676 0.0030 -0.0639 0.0013 0.0010 -0.1580 -0.0597 0.0497 25 FE 3d2+ 0.9009 0.0056 0.9820 -0.0068 0.1937 -0.0045 -0.0327 3.2163 -0.4264 -2.0462 26 FE 4f0 -0.0005 -0.0016 0.0003 0.0037 0.0008 -0.0016 -0.0010 0.0000 0.0001 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0033 -0.0008 -0.0014 0.0000 0.0003 0.0008 0.0056 0.0021 28 FE 4f2+ 0.0022 -0.0005 -0.0012 0.0000 0.0024 -0.0003 -0.0004 -0.0026 -0.0038 -0.0055 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0005 -0.0061 0.0021 -0.0008 0.0002 0.0003 30 H1 1s -0.0091 0.0719 0.0393 -0.0615 0.0147 0.0776 -0.0394 -0.0124 0.1760 -0.0220 31 H1 1s -0.1740 0.2099 0.0658 -0.4543 0.2309 0.8450 -0.1828 0.1323 2.3503 -0.7331 32 H2 1s 0.0081 0.1438 -0.0407 -0.1222 -0.0140 0.1562 -0.0801 0.0120 -0.1755 0.0225 33 H2 1s 0.1635 0.4246 -0.0758 -0.9077 -0.2246 1.7022 -0.3730 -0.1287 -2.3485 0.7449 34 O1 1s 0.0425 0.0208 0.0317 -0.0726 0.0510 0.0717 0.0255 -0.0223 0.0364 -0.0768 35 O1 1s -0.0935 -0.0532 -0.1061 0.2764 -0.5586 -0.6303 -0.0741 0.0755 -0.3419 1.1289 36 O1 2px 0.0142 -0.0839 -0.0715 -0.0656 0.0260 0.0195 0.0241 -0.0559 -0.2228 0.0465 37 O1 2px 0.0505 -0.1810 -0.1674 -0.0128 0.1007 0.0108 -0.0400 -0.2146 -0.7227 0.0104 38 O1 2px 0.7313 0.8516 0.7584 0.4151 -0.3962 -1.3051 -0.3206 -0.5350 -2.0663 2.1148 39 O23 1s -0.0452 0.0412 -0.0332 -0.1442 -0.0509 0.1439 0.0498 0.0239 -0.0360 0.0770 40 O23 1s 0.0982 -0.1060 0.1116 0.5496 0.5546 -1.2619 -0.1409 -0.0833 0.3390 -1.1321 41 O23 2px -0.1280 0.0829 -0.1539 0.0681 -0.0169 -0.0196 -0.0261 0.2118 -0.0990 0.0813 42 O23 2px -0.1984 0.1800 -0.3265 0.0180 0.0597 -0.0099 0.0356 0.5485 -0.2811 0.0580 43 O23 2px 2.4228 -0.8370 2.9994 -0.4486 -1.0939 1.3052 0.3010 1.4268 -1.7194 1.1421 44 O23 2py 0.0916 0.1447 0.0082 0.1140 0.0400 -0.0321 -0.0391 -0.1876 -0.2004 0.0085 45 O23 2py 0.1707 0.3129 -0.0042 0.0239 0.0814 -0.0134 0.0768 -0.5617 -0.6748 -0.0166 46 O23 2py -0.5398 -1.4693 -0.8659 -0.7260 0.1823 2.2659 0.5692 -1.4132 -1.3919 1.7984 47 N1 1s -0.0186 0.1035 -0.0263 0.0758 -0.0624 0.0364 0.0362 0.0086 -0.0061 -0.0729 48 N1 2px 0.3653 -0.0826 -0.1545 -0.1162 -0.1623 -0.0396 -0.0712 -0.1416 0.1044 0.0305 49 N1 2px 1.0211 -0.2374 -0.7972 -0.4069 -0.6228 -0.3421 -0.9682 -1.8865 0.6332 0.9998 50 N1 2py 0.0213 -0.1416 -0.0577 -0.2024 0.1174 -0.0692 -0.1272 0.0994 -0.0744 -0.0987 51 N1 2py 0.3185 -0.4026 0.1476 -0.7136 1.2381 -0.6032 -1.7241 1.3210 -0.3273 -0.0471 52 N1 2pz -0.0824 -0.0188 0.2264 -0.2187 -0.0307 -0.0013 0.2859 -0.0525 -0.1014 -0.1414 53 N1 2pz -0.2653 -0.1997 0.8570 -1.3482 0.4083 -0.6448 2.4235 -0.7142 -0.3436 0.0842 54 N2 1s 0.0172 0.0516 0.0275 0.0373 0.0628 0.0177 0.0184 -0.0082 0.0063 0.0730 55 N2 2px 0.2047 0.0831 -0.1239 0.1178 0.0216 0.0398 0.0731 0.0176 -0.0125 -0.0693 56 N2 2px 0.7850 0.2371 -0.2574 0.4104 0.7613 0.3404 0.9878 0.2311 0.0311 0.4621 57 N2 2pz 0.0971 -0.0080 -0.2303 -0.1064 0.0297 -0.0014 0.1426 0.0568 0.1010 0.1414 58 N2 2pz 0.3001 -0.0946 -0.8745 -0.6608 -0.4192 -0.3229 1.2016 0.7533 0.3356 -0.0833 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.3410 0.6514 0.7804 0.8363 0.9094 1.1522 1.1951 1.2350 1.2766 1.3163 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.1197 0.0442 0.0002 0.0022 -0.0002 -0.0002 -0.0132 0.0000 -0.0002 0.0185 2 FE 1s 0.2302 0.1852 0.0010 0.0708 0.0011 -0.0015 -0.0316 -0.0003 -0.0012 0.0889 3 FE 1s 0.4883 -0.2392 -0.0010 -0.2714 -0.0064 0.0029 -0.0565 0.0010 0.0018 -0.1512 4 FE 1s -3.6281 2.3142 0.0034 -0.0014 0.0070 0.0063 1.8848 -0.0071 -0.0071 1.3648 5 FE 1s -0.2229 -0.4367 -0.0009 -0.0195 -0.0036 0.0059 0.4518 0.0015 0.0052 -0.6145 6 FE 1s 0.3110 -0.2139 -0.0004 -0.0005 0.0004 -0.0020 -0.2445 -0.0001 -0.0013 0.1337 7 FE 2px 0.0000 0.0001 -0.0270 0.0002 -0.0137 -0.0119 0.0001 -0.0148 0.0038 -0.0002 8 FE 2px -0.0003 0.0005 -0.2038 0.0017 -0.1037 -0.0910 0.0006 -0.1137 0.0293 -0.0012 9 FE 2px -0.0002 -0.0003 0.1237 -0.0007 0.0496 0.0943 -0.0007 0.0860 -0.0101 0.0010 10 FE 2px 0.0007 0.0005 -0.0791 -0.0038 0.0887 -0.8509 0.0057 0.0223 0.3631 0.0075 11 FE 2px 0.0035 -0.0010 0.6195 -0.0104 0.6277 0.4702 -0.0013 0.3013 -0.7158 -0.0071 12 FE 2pz -0.0186 0.0384 0.0001 -0.0025 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0026 13 FE 2pz -0.1374 0.2880 0.0005 -0.0187 -0.0003 0.0000 -0.0438 0.0002 0.0000 -0.0204 14 FE 2pz -0.1828 -0.1379 -0.0001 0.1233 0.0020 -0.0002 0.0444 -0.0002 -0.0001 0.0287 15 FE 2pz 2.6418 -0.0713 0.0005 -0.0941 -0.0025 -0.0050 -0.9305 0.0022 0.0005 -0.3348 16 FE 2pz -0.3287 -0.5115 -0.0024 -0.7512 -0.0109 0.0028 0.1083 0.0028 0.0069 -0.9903 17 FE 3d0 0.0337 -0.2290 0.0011 0.8572 0.0139 -0.0021 0.1075 -0.0005 -0.0003 -0.0635 18 FE 3d0 0.1528 0.3549 -0.0023 -1.5579 -0.0243 0.0037 -0.1274 0.0006 0.0001 0.1565 19 FE 3d0 -1.8330 -0.6393 0.0028 2.0307 0.0321 -0.0072 -0.2299 0.0026 0.0065 -1.2375 20 FE 3d1+ -0.0002 -0.0007 0.3361 0.0049 -0.4675 -0.5417 0.0042 0.0395 -0.1954 -0.0053 21 FE 3d1+ 0.0006 0.0020 -1.0070 -0.0068 0.8293 1.2842 -0.0104 -0.0738 0.3977 0.0118 22 FE 3d1+ -0.0050 -0.0036 1.0713 0.0096 -0.7591 -0.1949 0.0021 0.4897 -0.2050 -0.0030 23 FE 3d2+ -0.0008 -0.0009 0.0571 0.0105 -0.6328 0.5009 -0.0041 0.1127 0.1655 0.0055 24 FE 3d2+ 0.0019 0.0026 0.1500 -0.0273 1.4305 -1.1605 0.0095 -0.2523 -0.3996 -0.0138 25 FE 3d2+ -0.0014 -0.0032 -0.5756 0.0386 -2.0412 0.6850 -0.0070 0.7447 0.2434 0.0245 26 FE 4f0 0.0064 -0.0043 0.0005 0.0110 0.0004 0.0005 -0.0012 0.0006 -0.0002 0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0029 0.0030 -0.0002 0.0000 -0.0068 0.0004 28 FE 4f2+ 0.0003 -0.0001 -0.0006 -0.0001 -0.0035 -0.0074 0.0002 -0.0060 0.0020 -0.0006 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0006 0.0002 0.0030 30 H1 1s 0.0297 0.0830 0.1694 -0.0911 0.0352 -0.4453 0.7692 0.0765 0.7407 0.1111 31 H1 1s 1.4467 -0.3370 -0.1395 0.1151 0.2241 1.1975 -1.3835 -0.0541 -1.5396 -0.4294 32 H2 1s 0.0587 0.1666 -0.1697 -0.1789 -0.0408 0.4622 1.5346 -0.0802 -0.7393 0.1679 33 H2 1s 2.8840 -0.6746 0.1395 0.2370 -0.2189 -1.2248 -2.7524 0.0628 1.5405 -0.7397 34 O1 1s -0.0290 -0.0137 0.0177 0.0133 -0.0008 -0.1752 0.0214 -0.0152 0.0262 0.0251 35 O1 1s -0.0496 -0.0380 0.2489 -0.1196 0.0813 -0.0690 0.2198 -0.0131 0.3305 -0.0103 36 O1 2px -0.2468 0.0902 0.0831 -0.0382 -0.0654 -0.0089 -0.2558 0.0604 -0.3734 -0.0965 37 O1 2px -0.7216 0.0356 0.1134 0.1006 0.0153 -0.5099 0.2358 -0.1423 0.2701 0.1923 38 O1 2px -1.4506 0.2708 -0.0055 0.1332 -0.0631 -1.0801 0.7993 -0.1292 1.0770 0.0658 39 O23 1s -0.0589 -0.0274 -0.0179 0.0278 0.0023 0.1749 0.0389 0.0148 -0.0266 0.0502 40 O23 1s -0.0913 -0.0747 -0.2496 -0.2343 -0.0870 0.0743 0.4391 0.0124 -0.3290 -0.0357 41 O23 2px 0.2464 -0.0898 -0.2251 0.0359 0.2137 -0.0326 0.2577 0.0453 -0.1620 0.0830 42 O23 2px 0.7211 -0.0363 0.3413 -0.1011 -0.1952 -0.1483 -0.2319 0.0277 0.1026 -0.1829 43 O23 2px 1.4396 -0.2709 -0.6180 -0.1077 -1.4975 -0.5066 -0.7944 0.0049 0.9031 -0.0121 44 O23 2py 0.4267 -0.1567 0.2257 0.0687 -0.1977 0.0140 0.4440 0.0417 -0.3380 0.1484 45 O23 2py 1.2502 -0.0610 -0.0662 -0.1802 0.1230 -0.5053 -0.3976 -0.1772 0.2547 -0.3240 46 O23 2py 2.5022 -0.4664 0.3486 -0.2486 0.7823 -0.9697 -1.3702 -0.1473 0.7198 -0.0650 47 N1 1s -0.0282 0.1301 -0.1231 0.0430 -0.0498 -0.0187 -0.0025 -0.0132 0.0123 0.0247 48 N1 2px -0.0895 -0.5757 0.0345 -0.1451 0.2365 0.0197 -0.0337 1.2893 -0.7992 0.3960 49 N1 2px 0.0371 0.5115 -0.7976 0.3765 0.2569 0.0312 -0.1187 -1.2302 0.7058 -0.3655 50 N1 2py -0.1554 -0.9982 0.6961 -0.2491 0.1586 0.3775 -0.0657 -1.0402 0.0407 0.6551 51 N1 2py 0.0613 0.8805 -0.7461 0.6726 -0.7184 -0.0826 -0.2027 0.8599 0.2621 -0.5859 52 N1 2pz -0.0785 -0.5084 0.3966 -0.2467 0.2111 0.2608 0.2223 0.5618 0.5001 -1.3950 53 N1 2pz 0.7826 1.4721 -0.8099 -0.0524 -0.1789 -0.1425 -0.0050 -0.5225 -0.1571 1.9503 54 N2 1s -0.0143 0.0647 0.1237 0.0200 0.0506 0.0186 -0.0013 0.0131 -0.0125 0.0121 55 N2 2px 0.0897 0.5741 0.6248 0.1381 0.2598 0.3385 0.0333 -0.2531 -0.3571 -0.3714 56 N2 2px -0.0372 -0.5066 -1.0507 -0.3704 -0.5111 -0.0510 0.1164 0.1267 0.5745 0.3434 57 N2 2pz -0.0394 -0.2528 -0.3989 -0.1189 -0.2163 -0.2570 0.1125 -0.5569 -0.4864 -0.6868 58 N2 2pz 0.3908 0.7337 0.8139 -0.0320 0.1767 0.1420 -0.0020 0.5150 0.1385 0.9598 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.3251 1.3329 1.4401 1.6445 2.3021 2.4574 2.7242 2.7725 3.3538 5.0853 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0005 0.0000 0.0002 0.0561 -0.3832 0.0001 -0.5996 -0.0017 -0.7316 0.0031 2 FE 1s 0.0025 0.0001 0.0007 0.0840 -1.5415 0.0005 -2.4568 -0.0068 -3.3677 0.0155 3 FE 1s -0.0043 -0.0005 -0.0005 0.4869 1.3194 -0.0006 2.1047 0.0052 4.1471 -0.0216 4 FE 1s 0.0281 0.0008 0.0000 -3.0396 -1.5983 0.0012 -0.8599 -0.0004 -4.9530 0.0737 5 FE 1s -0.0140 0.0008 -0.0012 0.1514 1.1700 -0.0004 0.4668 0.0010 0.9084 -0.0182 6 FE 1s 0.0031 -0.0004 0.0003 0.1468 -0.1537 0.0000 0.0555 0.0002 -0.0242 -0.0021 7 FE 2px 0.0039 -0.0106 0.0871 0.0000 0.0001 0.2074 0.0002 -0.0553 0.0000 -0.0016 8 FE 2px 0.0301 -0.0818 0.6754 -0.0003 0.0006 1.6777 0.0017 -0.4542 -0.0003 -0.0147 9 FE 2px -0.0172 0.1212 -0.6248 0.0002 -0.0006 -2.1189 -0.0016 0.4336 0.0001 0.0235 10 FE 2px -0.3272 -0.4996 0.9057 -0.0002 0.0001 0.9924 -0.0043 1.4326 0.0011 -0.0120 11 FE 2px 0.1936 0.3078 0.4193 -0.0003 0.0001 0.2792 -0.0007 0.2908 0.0003 -0.0171 12 FE 2pz -0.0001 0.0000 0.0000 0.0411 -0.1936 0.0000 0.1219 0.0003 0.0134 -0.0001 13 FE 2pz -0.0004 -0.0002 0.0002 0.3217 -1.5550 0.0002 0.9981 0.0026 0.1127 -0.0002 14 FE 2pz 0.0006 0.0002 -0.0004 -0.4710 1.9373 -0.0003 -1.1931 -0.0032 -0.3854 0.0005 15 FE 2pz -0.0062 -0.0005 0.0013 2.1559 -1.1661 0.0000 -0.2991 -0.0023 2.4991 -0.0214 16 FE 2pz -0.0209 0.0016 -0.0007 -0.2204 0.0361 0.0002 -0.2565 -0.0012 0.1282 0.0132 17 FE 3d0 -0.0006 0.0007 0.0001 0.1307 -0.0358 0.0000 0.0177 0.0001 0.0263 -0.0035 18 FE 3d0 0.0021 -0.0011 -0.0003 -0.2709 0.0027 0.0001 0.0769 0.0001 0.0186 0.0106 19 FE 3d0 -0.0238 0.0033 -0.0013 -2.0234 0.1045 -0.0001 -0.3277 -0.0009 -1.0165 -0.0166 20 FE 3d1+ 0.1736 -0.1798 0.1167 -0.0001 0.0001 -0.0427 -0.0004 0.1533 0.0003 -0.0019 21 FE 3d1+ -0.3638 0.6363 -0.8933 0.0005 0.0000 0.3523 0.0027 -0.9127 -0.0010 -0.0047 22 FE 3d1+ 0.1646 0.2456 0.0496 0.0000 0.0001 -0.4351 0.0020 -0.6846 -0.0005 0.0060 23 FE 3d2+ -0.1906 -0.1374 -0.0607 -0.0001 -0.0003 0.0021 -0.0002 -0.0780 -0.0003 0.0020 24 FE 3d2+ 0.4855 0.2782 0.5661 -0.0002 0.0007 -0.1322 -0.0008 0.5067 0.0007 -0.0035 25 FE 3d2+ -0.9079 0.6988 -0.9551 0.0008 -0.0010 0.7974 -0.0025 0.4598 0.0001 -0.0215 26 FE 4f0 -0.0003 -0.0003 0.0003 0.0172 -0.0139 0.0005 -0.0353 -0.0008 0.1431 0.3094 27 FE 4f1+ 0.0004 0.0084 -0.0274 0.0003 -0.0001 0.0197 0.0006 -0.0674 -0.0010 1.0797 28 FE 4f2+ 0.0002 0.0122 0.0240 0.0002 -0.0009 -0.0033 0.0000 0.1009 -0.0006 0.8126 29 FE 4f3+ 0.0004 -0.0002 -0.0001 0.0145 -0.0200 -0.0001 -0.0382 -0.0006 0.1330 -0.2793 30 H1 1s -0.6309 0.1059 -0.5420 0.3727 0.0405 0.3190 -0.0896 0.0100 0.0983 -0.0078 31 H1 1s 1.4762 0.1967 -0.2296 0.9552 0.2228 0.4987 0.1984 0.3294 0.2949 -0.0496 32 H2 1s 0.6340 -0.1051 0.5417 0.7438 0.0812 -0.3190 -0.1788 -0.0109 0.1966 0.0083 33 H2 1s -1.4960 -0.1986 0.2317 1.9111 0.4456 -0.4993 0.3996 -0.3276 0.5893 0.0231 34 O1 1s -0.0053 -0.1225 0.0537 -0.2825 -0.4543 -0.5265 -0.6933 -1.7130 0.9532 0.0184 35 O1 1s -0.1483 -0.0402 0.1222 -0.1810 -0.8535 -1.2795 -1.0053 -2.9108 1.9026 0.0441 36 O1 2px 0.2834 0.1044 -0.6675 0.5212 0.0605 0.3172 -0.1790 -0.1702 0.1908 -0.0140 37 O1 2px -0.2087 -0.4292 1.5936 -1.6387 -0.0488 -0.8260 0.4031 0.6305 -1.0893 0.0428 38 O1 2px -0.8449 -0.2439 -0.1915 -0.7343 -0.2116 -0.5747 -0.3783 -0.5426 -0.3957 0.0455 39 O23 1s 0.0070 0.1233 -0.0535 -0.5647 -0.9098 0.5269 -1.4034 1.7046 1.9092 -0.0272 40 O23 1s 0.1465 0.0416 -0.1221 -0.3615 -1.7086 1.2801 -2.0385 2.8974 3.8104 -0.0600 41 O23 2px 0.1587 -1.1118 -0.5743 -0.5210 -0.0606 0.2120 0.1793 0.0452 -0.1908 0.0140 42 O23 2px -0.1077 1.6417 1.0322 1.6377 0.0492 -0.5831 -0.4042 -0.1463 1.0897 -0.0265 43 O23 2px -1.2215 -0.4868 -1.1682 0.7352 0.2111 -0.3187 0.3805 -0.3755 0.3949 0.0196 44 O23 2py 0.2411 0.7628 -0.4405 -0.9022 -0.1046 0.2440 0.3118 -0.2204 -0.3306 -0.0201 45 O23 2py -0.1918 -1.4441 1.2466 2.8361 0.0846 -0.6176 -0.7040 0.8063 1.8880 0.0392 46 O23 2py -0.2716 -0.0039 0.4548 1.2721 0.3672 -0.4804 0.6601 -0.4057 0.6846 0.0047 47 N1 1s -0.0040 0.0218 -0.0268 -0.0209 -0.0125 0.0029 0.0018 -0.0148 -0.0003 0.0141 48 N1 2px -0.8989 -0.0117 0.1879 0.1340 -0.0913 0.0776 0.0197 -0.0280 -0.0143 0.0041 49 N1 2px 1.0364 -0.2661 -0.2361 -0.3638 -0.1200 -0.4935 -0.1593 -0.3352 -0.1691 0.0005 50 N1 2py -0.0435 -0.1534 -0.0616 0.2323 -0.1582 0.0681 0.0342 -0.0585 -0.0247 -0.0022 51 N1 2py -0.3011 0.5330 -0.2670 -0.6300 -0.2084 0.3070 -0.2787 0.1340 -0.2925 -0.0012 52 N1 2pz 0.5375 -0.0475 0.0715 -0.0680 -0.1319 0.0700 -0.0097 -0.0596 -0.0468 0.0053 53 N1 2pz -0.5749 -0.1697 -0.1750 0.6096 0.1436 0.0771 0.2245 0.2160 -0.2625 -0.0035 54 N2 1s 0.0048 -0.0219 0.0267 -0.0105 -0.0063 -0.0028 0.0008 0.0145 0.0002 -0.0222 55 N2 2px -0.5111 -0.1368 0.0399 -0.1343 0.0913 0.0978 -0.0195 -0.0649 0.0142 0.0014 56 N2 2px 0.2777 0.3264 -0.3487 0.3643 0.1201 0.0190 0.1605 -0.0500 0.1688 0.0009 57 N2 2pz -0.5811 0.0512 -0.0725 -0.0341 -0.0660 -0.0700 -0.0051 0.0594 -0.0234 -0.0063 58 N2 2pz 0.6348 0.1642 0.1771 0.3048 0.0720 -0.0772 0.1134 -0.2138 -0.1315 0.0167 Orbital 51 52 53 54 55 56 57 58 Energy 5.0859 5.1560 5.1731 5.4667 5.6428 40.2745 40.3284 56.2827 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0089 0.0043 0.0889 -0.0051 -0.0006 0.0000 0.0053 2.3947 2 FE 1s -0.0436 0.0221 0.4563 -0.0057 -0.0029 -0.0002 -0.0389 2.3098 3 FE 1s 0.0587 -0.0327 -0.6819 -0.0642 0.0043 0.0003 0.0660 -1.3362 4 FE 1s -0.2178 0.0450 1.0209 0.4145 -0.0071 0.0002 0.0417 0.9406 5 FE 1s 0.0630 -0.0033 -0.0750 -0.0758 0.0007 -0.0006 -0.1255 -0.2734 6 FE 1s 0.0048 -0.0005 -0.0147 0.0093 0.0001 0.0002 0.0321 0.0089 7 FE 2px -0.0006 0.0054 -0.0004 0.0000 0.0064 1.7578 -0.0090 0.0000 8 FE 2px -0.0052 0.0509 -0.0028 0.0004 0.0624 1.1216 -0.0057 0.0000 9 FE 2px 0.0075 -0.0550 0.0025 -0.0004 -0.0970 -0.5832 0.0030 0.0000 10 FE 2px -0.0014 -0.3266 0.0191 -0.0040 0.3624 0.1511 -0.0008 0.0000 11 FE 2px -0.0024 -0.0216 0.0010 -0.0001 -0.1067 0.0320 -0.0002 0.0000 12 FE 2pz -0.0003 0.0000 -0.0004 -0.0147 0.0000 0.0090 1.7604 -0.0188 13 FE 2pz -0.0031 0.0007 -0.0030 -0.1407 -0.0001 0.0058 1.1341 -0.0323 14 FE 2pz 0.0038 0.0010 0.0632 0.2600 -0.0002 -0.0031 -0.6114 0.0633 15 FE 2pz 0.0462 -0.0234 -0.6485 -0.8097 0.0037 0.0012 0.2380 -0.2448 16 FE 2pz -0.0392 -0.0032 0.0021 0.0679 -0.0002 -0.0002 -0.0417 0.0014 17 FE 3d0 0.0109 -0.0007 -0.0171 -0.0080 0.0002 0.0000 0.0049 -0.0024 18 FE 3d0 -0.0338 0.0013 0.0309 0.0036 -0.0004 0.0000 0.0093 -0.0125 19 FE 3d0 0.0676 0.0128 0.3037 0.1466 -0.0014 -0.0007 -0.1281 0.1607 20 FE 3d1+ -0.0005 -0.0322 0.0020 -0.0003 0.0176 -0.0058 0.0000 0.0000 21 FE 3d1+ -0.0028 0.2095 -0.0123 0.0024 -0.1528 0.0500 -0.0003 0.0000 22 FE 3d1+ -0.0003 0.1238 -0.0038 0.0011 0.4117 -0.0409 0.0002 0.0000 23 FE 3d2+ 0.0007 0.0198 -0.0013 0.0002 -0.0140 0.0012 0.0000 0.0000 24 FE 3d2+ -0.0008 -0.1297 0.0077 -0.0015 0.1168 -0.0188 0.0001 0.0000 25 FE 3d2+ -0.0013 0.0139 -0.0021 0.0009 -0.6699 0.0523 -0.0003 0.0000 26 FE 4f0 -0.9725 0.0366 0.9626 0.1206 -0.0124 0.0000 -0.0012 0.0058 27 FE 4f1+ 0.3422 -0.8459 0.0323 -0.0101 0.0096 -0.0029 0.0000 0.0000 28 FE 4f2+ 0.2378 1.1290 -0.0650 0.0135 0.0346 0.0021 0.0000 0.0000 29 FE 4f3+ 0.9384 0.0601 1.0060 0.1087 -0.0011 0.0001 -0.0012 0.0045 30 H1 1s -0.0037 0.0255 -0.0358 -0.0177 -0.0474 0.0226 -0.0047 -0.0058 31 H1 1s 0.0109 0.0677 -0.0974 -0.1499 -0.0190 0.0446 0.0174 -0.0719 32 H2 1s -0.0002 -0.0303 -0.0669 -0.0363 0.0479 -0.0226 -0.0090 -0.0117 33 H2 1s 0.0606 -0.0753 -0.1843 -0.3023 0.0209 -0.0443 0.0356 -0.1438 34 O1 1s 0.0089 0.2045 -0.2353 -0.0595 0.0896 0.0007 -0.0003 -0.0390 35 O1 1s 0.0175 0.3601 -0.4778 -0.1529 0.2733 -0.0585 0.0377 -0.1183 36 O1 2px -0.0022 0.0678 -0.0643 -0.0326 -0.0211 0.0242 -0.0082 -0.0102 37 O1 2px -0.0024 -0.2470 0.3312 0.1954 0.1104 -0.0790 -0.0078 0.1082 38 O1 2px -0.0206 0.0182 0.0849 0.1576 0.2427 -0.0626 -0.0323 0.1100 39 O23 1s 0.0070 -0.2368 -0.4368 -0.1257 -0.0856 -0.0007 -0.0005 -0.0780 40 O23 1s 0.0071 -0.4258 -0.8964 -0.3175 -0.2652 0.0590 0.0745 -0.2366 41 O23 2px 0.0011 0.0389 0.0585 0.0338 0.0116 0.0122 0.0080 0.0102 42 O23 2px 0.0107 -0.1014 -0.3118 -0.1994 -0.0032 -0.0479 0.0084 -0.1083 43 O23 2px 0.0367 0.0898 -0.0906 -0.1565 -0.1469 -0.0739 0.0330 -0.1100 44 O23 2py -0.0115 0.0649 0.1020 0.0586 -0.0323 0.0211 0.0139 0.0176 45 O23 2py 0.0442 -0.2741 -0.5362 -0.3467 0.1359 -0.0634 0.0145 -0.1875 46 O23 2py 0.0543 -0.0364 -0.1449 -0.2739 0.3670 -0.0290 0.0567 -0.1905 47 N1 1s 0.0250 -0.0088 -0.1915 1.6705 -1.2272 -0.0085 -0.0259 -0.0046 48 N1 2px 0.0023 0.0082 -0.0146 0.0933 -0.0454 0.0069 0.0074 0.0025 49 N1 2px -0.0027 0.0281 0.0441 -0.1058 0.0302 -0.0543 -0.0035 0.0506 50 N1 2py 0.0001 0.0093 -0.0253 0.1616 -0.0988 0.0065 0.0129 0.0044 51 N1 2py 0.0057 -0.0053 0.0810 -0.1836 -0.0668 0.0298 -0.0067 0.0876 52 N1 2pz 0.0039 0.0081 -0.0036 0.1209 -0.0669 0.0068 0.0069 0.0064 53 N1 2pz -0.0368 -0.0356 0.0033 -0.0436 -0.0354 0.0054 0.0313 0.0202 54 N2 1s -0.0073 -0.0350 -0.0814 0.8337 1.2307 0.0083 -0.0130 -0.0023 55 N2 2px 0.0005 0.0166 0.0125 -0.0929 -0.1087 0.0089 -0.0075 -0.0025 56 N2 2px -0.0026 -0.0006 -0.0461 0.1061 -0.0418 -0.0013 0.0038 -0.0506 57 N2 2pz -0.0012 -0.0104 -0.0004 0.0602 0.0671 -0.0067 0.0035 0.0032 58 N2 2pz -0.0126 0.0409 -0.0013 -0.0212 0.0351 -0.0051 0.0157 0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1145 -1.5355 -0.9089 -0.7965 -0.7480 -0.7166 0.0000 0.0000 -0.1549 -0.0705 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0121 0.9728 0.0000 0.0000 1 FE 2py -0.1580 -0.0091 0.0130 -0.0116 -0.0045 0.0000 0.0009 0.0025 0.0055 -0.0048 2 FE 2py -1.0480 -0.0636 0.0929 -0.0828 -0.0325 0.0000 0.0069 0.0179 0.0403 -0.0348 3 FE 2py -0.5505 -0.0196 0.0316 -0.0656 -0.0491 -0.0003 -0.0108 -0.0068 -0.0187 -0.0268 4 FE 2py -0.0050 0.0474 -0.0752 0.1097 0.0607 -0.0002 0.0179 -0.0074 0.5446 1.0350 5 FE 2py -0.0002 -0.0026 -0.0066 0.2227 0.2126 0.0016 0.0535 0.0465 -1.8991 -1.4323 6 FE 3d2- -0.0011 -0.0203 0.0432 0.0885 -0.0345 -0.0007 -1.2112 0.3805 -0.0223 0.0554 7 FE 3d2- -0.0004 -0.0176 0.0184 0.0848 -0.0112 -0.0003 -0.3188 0.1065 -0.0161 -0.0373 8 FE 3d2- 0.0012 -0.0077 0.0447 0.1747 0.1448 0.0010 0.0937 0.0667 0.0891 0.9280 9 FE 3d1- -0.0013 -0.0319 0.1215 0.0505 0.0790 0.0007 -0.4031 -1.2090 0.0089 0.0395 10 FE 3d1- -0.0006 -0.0307 0.0644 0.0670 0.0908 0.0009 -0.0971 -0.3128 -0.0334 -0.0471 11 FE 3d1- -0.0016 0.0008 0.0283 0.1443 0.1454 0.0011 0.0611 0.0713 0.2553 -0.1871 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0004 -0.0034 0.0001 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0014 0.0037 0.0000 -0.0012 -0.0002 0.0000 -0.0010 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0005 -0.0002 -0.0002 0.0012 15 H2 1s -0.0003 -0.1720 -0.3300 -0.0188 0.0719 0.0006 -0.0353 -0.0460 0.0072 -0.0663 16 H2 1s -0.0013 -0.0211 -0.1378 -0.1610 -0.0902 -0.0008 -0.0710 -0.0670 0.1318 0.6374 17 O1 2py -0.0008 0.0038 -0.0699 0.2783 -0.3705 -0.3610 0.0456 -0.0601 0.0510 0.0718 18 O1 2py -0.0016 0.0012 -0.0536 0.2185 -0.3200 -0.3047 0.0418 -0.0629 0.0081 0.0857 19 O1 2py -0.0002 0.0008 -0.0106 -0.0981 -0.1841 -0.0873 -0.0389 -0.0438 0.3545 -0.3666 20 O23 1s -0.0067 0.6252 -0.0952 -0.0501 0.0176 -0.0001 -0.0786 -0.0654 0.0664 -0.0867 21 O23 1s 0.0103 -0.7353 0.1697 -0.0169 -0.1757 -0.0017 0.1284 0.0910 -0.3570 0.0737 22 O23 2px 0.0038 0.0238 0.4048 -0.2133 0.2654 -0.6158 0.0059 0.1009 0.0090 -0.1540 23 O23 2px 0.0032 0.0027 0.3339 -0.1948 0.2069 -0.5197 0.0149 0.1079 0.0972 -0.1350 24 O23 2px 0.0001 0.0105 0.0630 -0.0080 0.0725 -0.1479 0.0310 0.0366 0.0694 1.9339 25 O23 2py 0.0054 0.0492 0.5611 0.1914 -0.3014 0.3543 0.1011 0.0546 0.1181 -0.1237 26 O23 2py 0.0019 0.0077 0.4701 0.1030 -0.2978 0.2981 0.1090 0.0613 0.1851 -0.0631 27 O23 2py 0.0000 0.0196 0.0888 -0.2092 -0.2477 0.0839 -0.0241 -0.0240 0.8256 2.6188 28 N1 1s -0.0028 -0.0014 0.0102 0.1493 0.1250 0.0009 0.0217 0.0237 0.0369 -0.0066 29 N1 2px 0.0019 0.0004 -0.0240 -0.3804 -0.3181 -0.0069 -0.0733 -0.0632 0.0423 -0.0940 30 N1 2px 0.0014 0.0042 -0.0312 -0.3997 -0.3191 0.0005 -0.1064 -0.1018 0.1764 -0.4766 31 N1 2py 0.0031 0.0019 -0.0421 -0.6518 -0.5394 -0.0011 -0.1179 -0.1182 -0.0615 0.0848 32 N1 2py 0.0048 -0.0094 -0.0364 -0.8034 -0.6604 -0.0062 -0.2045 -0.1895 0.1861 0.3997 33 N1 2pz 0.0027 0.0006 -0.0316 -0.5489 -0.4406 -0.0030 -0.0960 -0.0999 0.0197 0.1680 34 N1 2pz 0.0033 -0.0010 -0.0385 -0.5802 -0.5096 -0.0036 -0.1563 -0.1445 0.1489 0.5191 35 N2 2py -0.0001 0.0006 -0.0003 0.0034 0.0057 -0.0027 0.0045 -0.0044 -0.0668 0.1230 36 N2 2py 0.0013 -0.0084 0.0089 -0.0559 -0.0544 0.0012 -0.0102 -0.0067 -0.0581 0.6103 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0092 -0.0016 0.0531 0.0730 0.1258 0.2107 0.2187 0.2873 0.7793 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0018 -0.0099 -0.0002 -0.0033 0.0000 0.0276 0.0078 -0.0010 0.0173 0.0269 2 FE 2py -0.0132 -0.0721 -0.0012 -0.0244 0.0001 0.2026 0.0576 -0.0070 0.1275 0.2031 3 FE 2py -0.0146 -0.0255 -0.0005 0.0101 -0.0001 0.1541 0.0515 -0.0542 0.0821 -0.1239 4 FE 2py -0.1294 0.5802 0.0097 0.0456 -0.0004 -2.4482 -0.7839 1.1489 0.1111 0.0778 5 FE 2py 0.7401 -2.0901 -0.0367 -1.4634 0.0030 -0.0374 0.0278 -0.8309 -1.5193 -0.6139 6 FE 3d2- 0.0421 0.0425 0.0010 0.0340 0.0001 0.0368 0.1485 0.0268 -0.0714 0.0567 7 FE 3d2- 0.0494 0.0521 0.0011 0.0654 0.0000 -0.0643 0.1496 -0.0649 -0.0472 0.1427 8 FE 3d2- -0.4132 -0.9051 -0.0181 -0.9841 -0.0001 0.1857 -3.2171 -0.3487 2.0498 -0.5653 9 FE 3d1- -0.0830 -0.0357 -0.0008 -0.0152 -0.0001 0.0656 -0.0629 -0.0791 -0.0788 -0.3259 10 FE 3d1- -0.0242 -0.0319 -0.0007 -0.0249 -0.0001 -0.0998 -0.1298 -0.0487 -0.0637 1.0200 11 FE 3d1- 0.1129 0.6479 0.0126 0.9381 -0.0019 -0.0947 2.0681 -0.3814 1.3899 -1.0808 12 FE 4f3- -0.0006 0.0002 0.0022 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 -0.0001 0.0004 -0.0007 0.0023 0.0024 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0015 0.0000 0.0019 0.0000 -0.0063 0.0018 -0.0039 15 H2 1s 0.0797 0.0154 0.0004 -0.0687 0.0004 0.0245 0.0284 0.3046 0.0391 0.2943 16 H2 1s -0.4202 0.2993 0.0047 -0.1178 0.0019 0.3880 -0.1350 4.0764 1.2743 -0.2487 17 O1 2py 0.0479 -0.0884 -0.0683 -0.0787 0.0672 0.0201 0.1618 -0.0110 0.0382 0.1789 18 O1 2py 0.0727 -0.1451 -0.1462 -0.1613 0.2053 -0.0056 0.4370 -0.0634 0.0333 -0.1887 19 O1 2py -0.1599 1.3575 0.6823 1.7476 -1.3164 0.6039 1.1269 0.4316 0.0510 0.4027 20 O23 1s 0.0580 -0.0753 -0.0014 -0.0557 0.0002 0.0873 0.0409 0.0630 0.1342 0.0323 21 O23 1s -0.0512 0.1669 0.0031 0.1871 -0.0006 -0.9632 -0.1497 -0.5923 -1.9579 0.4315 22 O23 2px 0.0483 0.0921 -0.1141 0.0073 0.1161 -0.0400 -0.1846 0.2025 0.0059 -0.2287 23 O23 2px 0.0633 0.1756 -0.2462 -0.0037 0.3549 -0.0823 -0.5492 0.6841 -0.0197 0.0634 24 O23 2px -1.0336 -0.5650 1.1267 -0.8674 -2.2743 -0.1867 -1.3894 1.4299 1.7907 -0.3474 25 O23 2py 0.1791 -0.0244 0.0666 -0.1460 -0.0664 -0.0287 0.0040 0.3291 0.0872 -0.0380 26 O23 2py 0.2545 -0.0008 0.1440 -0.3318 -0.2032 -0.1545 -0.0778 1.0590 0.0310 -0.2683 27 O23 2py -2.1099 1.8057 -0.6272 2.0120 1.3085 0.8835 -0.1537 3.3359 3.2071 0.2044 28 N1 1s -0.0217 -0.0311 -0.0006 -0.0468 0.0002 0.1088 0.0145 0.0104 -0.1267 0.2130 29 N1 2px -0.2481 0.0182 0.3530 -0.0542 0.3091 -0.1199 0.1025 0.0729 -0.0973 -0.6957 30 N1 2px -0.6179 0.3049 1.0303 0.1615 1.2874 -1.2389 1.3475 0.2965 -0.0447 0.7458 31 N1 2py -0.0193 0.3982 -0.1968 -0.2189 -0.1780 0.0249 -0.0255 -0.0163 -0.0809 -0.8371 32 N1 2py -0.0774 1.4013 -0.5674 -0.6177 -0.7426 -0.8061 -0.3350 -0.2441 0.9541 1.6641 33 N1 2pz 0.2106 -0.1591 -0.0025 0.3961 -0.0007 0.0495 -0.0931 0.1782 -0.2434 -0.6846 34 N1 2pz 0.5958 -0.4979 -0.0082 1.5019 -0.0036 -0.7262 -1.2689 0.6143 0.1507 1.4074 35 N2 2py 0.2030 0.1716 0.2079 -0.0612 0.1790 0.1156 -0.1019 -0.0714 0.0440 0.1834 36 N2 2py 0.4894 0.4023 0.6022 -0.4433 0.7455 0.6683 -1.3357 -0.3799 0.5167 0.1865 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.9073 1.1508 1.2351 1.2649 1.2762 1.2930 1.3248 1.3329 1.4395 2.4534 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0140 -0.0119 -0.0149 -0.0001 0.0038 -0.0001 0.0042 -0.0107 -0.0874 0.2075 2 FE 2py 0.1063 -0.0915 -0.1143 -0.0009 0.0296 -0.0006 0.0321 -0.0827 -0.6775 1.6779 3 FE 2py -0.0516 0.0951 0.0870 0.0008 -0.0104 0.0003 -0.0193 0.1223 0.6284 -2.1195 4 FE 2py -0.0833 -0.8527 0.0218 -0.0024 0.3640 -0.0032 -0.3216 -0.5040 -0.9068 0.9863 5 FE 2py -0.6345 0.4658 0.2970 0.0013 -0.7199 0.0069 0.1891 0.3088 -0.4206 0.2781 6 FE 3d2- -0.6070 -0.4883 -0.1099 0.0002 -0.1599 0.0016 0.1841 0.1356 -0.0602 -0.0021 7 FE 3d2- 1.4328 1.1722 0.2547 -0.0001 0.3996 -0.0040 -0.4844 -0.2826 0.5657 0.1348 8 FE 3d2- -2.0463 -0.6985 -0.7431 -0.0006 -0.2451 0.0024 0.9187 -0.6925 -0.9525 -0.7975 9 FE 3d1- 0.4493 -0.5213 0.0368 0.0003 -0.1882 0.0025 0.1678 -0.1727 -0.1148 -0.0424 10 FE 3d1- -0.8361 1.2856 -0.0711 0.0001 0.3983 -0.0055 -0.3671 0.6323 0.8903 0.3574 11 FE 3d1- 0.7585 -0.1930 0.4884 0.0017 -0.2075 0.0039 0.1595 0.2488 -0.0493 -0.4327 12 FE 4f3- 0.0000 -0.0004 0.0003 -0.0188 0.0003 0.0012 0.0002 0.0001 0.0000 -0.0003 13 FE 4f2- -0.0036 0.0075 0.0060 0.0003 -0.0018 0.0004 0.0005 -0.0120 0.0239 0.0036 14 FE 4f1- 0.0023 0.0027 -0.0001 0.0000 -0.0067 0.0001 0.0015 0.0086 0.0267 0.0193 15 H2 1s 0.0650 0.7769 -0.1381 0.0020 -1.2877 0.0129 1.0943 -0.1741 -0.9354 -0.5539 16 H2 1s 0.3914 -2.0782 0.1037 -0.0061 2.6797 -0.0285 -2.5601 -0.3649 -0.4004 -0.8632 17 O1 2py -0.1640 -0.0226 0.0107 0.5569 0.0146 -0.1792 0.0167 -0.7759 0.1609 0.0354 18 O1 2py 0.1283 0.0742 0.0644 -0.7440 -0.0201 0.2216 -0.0094 1.2381 -0.1578 -0.1123 19 O1 2py 0.9795 0.0325 0.0436 0.5893 0.2480 0.0702 -0.5323 -0.2452 0.7157 -0.0195 20 O23 1s -0.0036 0.3057 0.0262 -0.0001 -0.0454 0.0003 0.0075 0.2119 0.0927 0.9017 21 O23 1s 0.1470 0.1186 0.0196 0.0000 -0.5730 0.0057 0.2536 0.0718 0.2108 2.1988 22 O23 2px 0.1992 0.0104 0.0407 0.9650 -0.3385 -0.3081 0.2309 0.7657 0.4379 0.2457 23 O23 2px -0.1201 -0.5078 -0.1771 -1.2909 0.2532 0.3823 -0.1706 -1.4478 -1.2407 -0.6228 24 O23 2px -0.7874 -0.9646 -0.1498 1.0192 0.7262 0.1202 -0.2690 -0.0052 -0.4553 -0.4792 25 O23 2py 0.0165 -0.0262 0.0942 -0.5543 -0.5539 0.1864 0.4320 -0.2248 1.0825 0.4960 26 O23 2py 0.0494 -0.7321 -0.1813 0.7410 0.3950 -0.2272 -0.3132 -0.0319 -2.4681 -1.3029 27 O23 2py 0.5944 -1.6059 -0.1628 -0.5924 1.7448 -0.0921 -1.5261 -0.5000 0.6458 -0.8696 28 N1 1s 0.0888 -0.0329 -0.0226 0.0000 0.0217 -0.0003 -0.0079 0.0378 0.0463 0.0049 29 N1 2px -0.1680 0.3833 -1.0447 0.4290 0.0627 1.3266 -0.0570 -0.1523 0.0620 0.0685 30 N1 2px 0.7342 -0.0748 0.8643 -0.4449 0.2480 -1.0584 -0.2941 0.5292 0.2655 0.3072 31 N1 2py -0.4319 0.4601 0.0866 -0.2487 -0.7488 -0.7665 -0.9720 -0.1947 -0.1163 0.1570 32 N1 2py 0.5983 -0.0521 -0.2331 0.2567 1.0101 0.6052 0.7060 0.3531 0.5438 -0.1380 33 N1 2pz -0.3784 0.4504 0.9770 0.0013 0.8406 0.0008 0.9806 -0.0796 -0.1258 0.1219 34 N1 2pz 0.3151 -0.2424 -0.9017 -0.0022 -0.2401 -0.0051 -1.0615 -0.2959 0.3068 0.1326 35 N2 2py -0.0704 -0.1007 0.9366 0.2512 -0.4095 0.7748 -0.4454 0.0361 -0.1129 0.0192 36 N2 2py -0.3369 0.0379 -0.8552 -0.2590 0.2745 -0.6148 0.6147 -0.2830 0.0431 -0.3351 Orbital 31 32 33 34 35 36 Energy 2.7721 5.0868 5.0918 5.1591 5.6421 40.2689 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0545 0.0013 0.0009 -0.0053 -0.0064 1.7578 2 FE 2py -0.4478 0.0126 0.0083 -0.0496 -0.0623 1.1216 3 FE 2py 0.4256 -0.0225 -0.0121 0.0544 0.0968 -0.5832 4 FE 2py 1.4362 -0.0003 0.0109 0.3271 -0.3627 0.1511 5 FE 2py 0.2923 0.0157 0.0112 0.0202 0.1067 0.0320 6 FE 3d2- 0.0777 0.0014 0.0013 0.0192 -0.0139 -0.0012 7 FE 3d2- -0.5071 -0.0007 -0.0039 -0.1286 0.1170 0.0188 8 FE 3d2- -0.4613 -0.0167 -0.0084 0.0087 -0.6701 -0.0523 9 FE 3d1- 0.1518 0.0014 0.0016 0.0316 -0.0175 -0.0058 10 FE 3d1- -0.9121 0.0095 0.0002 -0.2090 0.1530 0.0500 11 FE 3d1- -0.6861 -0.0032 -0.0054 -0.1225 -0.4116 -0.0410 12 FE 4f3- -0.0009 -0.7314 1.2103 -0.0295 0.0053 0.0000 13 FE 4f2- -0.1009 0.6946 0.4475 1.1460 0.0330 -0.0021 14 FE 4f1- -0.0666 -0.9913 -0.5789 0.8257 -0.0101 -0.0029 15 H2 1s -0.0193 -0.0132 -0.0062 0.0457 -0.0824 -0.0391 16 H2 1s -0.5730 -0.0669 -0.0408 0.1232 -0.0341 -0.0771 17 O1 2py 0.0861 -0.0188 0.0054 -0.0012 -0.0151 0.0000 18 O1 2py -0.3061 0.0374 -0.0113 -0.0273 0.0408 -0.0057 19 O1 2py -0.0715 -0.0186 0.0102 -0.0532 0.1795 -0.0286 20 O23 1s 2.9654 0.0220 0.0242 0.3734 0.1525 -0.0012 21 O23 1s 5.0417 0.0564 0.0544 0.6636 0.4682 0.1016 22 O23 2px -0.2206 0.0087 0.0322 -0.0603 0.0318 0.0210 23 O23 2px 0.8075 -0.0282 -0.0660 0.2502 -0.1330 -0.0634 24 O23 2px -0.4085 -0.0390 0.0172 0.0299 -0.3660 -0.0293 25 O23 2py -0.2099 0.0217 -0.0061 -0.1051 0.0247 0.0364 26 O23 2py 0.7870 -0.0608 0.0053 0.3746 -0.1483 -0.1212 27 O23 2py -0.8517 -0.0394 -0.0525 -0.0487 -0.2753 -0.1080 28 N1 1s -0.0253 -0.0276 -0.0268 -0.0340 2.1298 -0.0146 29 N1 2px -0.0586 -0.0022 0.0065 -0.0121 0.0991 0.0064 30 N1 2px 0.1354 0.0124 -0.0230 0.0138 0.0662 0.0299 31 N1 2py -0.0958 -0.0001 -0.0056 -0.0228 0.1599 0.0143 32 N1 2py -0.1793 -0.0078 0.0123 -0.0148 0.0461 -0.0198 33 N1 2pz -0.1027 -0.0087 -0.0061 -0.0174 0.1162 0.0117 34 N1 2pz 0.3711 0.0148 0.0132 0.0710 0.0610 0.0090 35 N2 2py 0.0029 -0.0047 0.0019 -0.0015 -0.0058 0.0016 36 N2 2py -0.2072 0.0098 -0.0123 -0.0169 -0.0344 -0.0358 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6829 -3.1155 -3.1121 -0.8763 -0.7871 -0.7796 -0.7517 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0407 1.0842 0.9241 1 FE 1s -0.6132 -0.0010 0.0000 -0.0964 -0.0001 0.0004 -0.0182 -0.0007 0.0001 0.0076 2 FE 1s -1.0876 -0.0001 0.0001 -0.2031 -0.0001 0.0009 -0.0402 -0.0016 0.0003 0.0132 3 FE 1s -0.7208 -0.0082 -0.0001 -0.1917 -0.0001 0.0007 -0.0402 -0.0013 0.0002 0.0337 4 FE 1s -0.0268 0.0219 0.0005 0.1371 -0.0100 -0.0011 0.5353 0.0090 0.0000 -0.1788 5 FE 1s 0.0263 0.0206 0.0009 0.2308 0.0253 0.0026 -1.2002 -0.0064 -0.0008 0.0926 6 FE 1s 0.0003 0.0054 0.0001 -0.1002 -0.0020 0.0001 0.0754 0.0002 0.0000 -0.0089 7 FE 2px 0.0000 0.0001 -0.1580 0.0000 -0.0165 -0.0108 -0.0004 0.0027 0.0009 0.0001 8 FE 2px -0.0001 0.0006 -1.0480 0.0001 -0.1185 -0.0771 -0.0027 0.0199 0.0067 0.0006 9 FE 2px 0.0000 0.0002 -0.5518 -0.0001 -0.0407 -0.0647 -0.0011 -0.0066 -0.0074 -0.0002 10 FE 2px 0.0001 0.0004 -0.0008 -0.0008 0.2082 -0.0320 0.0049 -0.0903 -0.0447 -0.0026 11 FE 2px -0.0001 0.0000 0.0013 0.0018 0.0291 0.4345 0.0020 0.0936 0.0610 0.0023 12 FE 2pz 0.0000 0.1579 0.0001 -0.0048 -0.0003 0.0000 0.0143 0.0000 0.0000 0.0007 13 FE 2pz -0.0002 1.0475 0.0005 -0.0343 -0.0022 -0.0002 0.1022 -0.0001 -0.0001 0.0042 14 FE 2pz -0.0008 0.5549 0.0004 -0.0658 -0.0021 0.0000 0.0958 0.0003 0.0000 -0.0070 15 FE 2pz 0.0050 -0.0207 -0.0008 0.3780 0.0141 0.0004 -0.6485 -0.0061 0.0003 0.1587 16 FE 2pz -0.0058 -0.0102 -0.0003 0.2312 0.0015 -0.0006 -0.0245 0.0004 0.0002 0.0081 17 FE 3d0 -0.0016 0.0003 0.0000 -0.0378 0.0026 -0.0005 -0.1012 0.0386 -0.0040 -1.2643 18 FE 3d0 -0.0016 0.0058 0.0001 -0.0287 0.0007 -0.0002 -0.0288 0.0114 -0.0008 -0.3869 19 FE 3d0 -0.0040 0.0131 0.0002 -0.3221 -0.0116 -0.0004 0.4996 0.0029 0.0001 -0.0756 20 FE 3d1+ -0.0001 0.0000 -0.0024 0.0007 -0.1153 0.1190 -0.0023 -0.4954 -1.1610 -0.0118 21 FE 3d1+ 0.0000 -0.0001 -0.0022 0.0008 -0.0621 0.1250 -0.0010 -0.1204 -0.3317 -0.0026 22 FE 3d1+ -0.0001 -0.0002 -0.0027 0.0014 -0.0532 0.4298 0.0000 0.1769 0.1245 0.0049 23 FE 3d2+ 0.0000 0.0000 0.0010 -0.0012 0.1377 -0.0860 0.0016 1.1586 -0.4834 0.0365 24 FE 3d2+ -0.0006 0.0001 0.0003 -0.0020 0.0726 -0.0874 0.0007 0.3100 -0.1517 0.0107 25 FE 3d2+ 0.0002 0.0001 0.0022 -0.0005 0.0573 0.0352 0.0014 -0.0306 0.0017 -0.0007 26 FE 4f0 0.0002 0.0004 0.0000 0.0012 -0.0001 0.0012 0.0036 0.0002 0.0002 -0.0008 27 FE 4f1+ 0.0000 0.0001 -0.0010 -0.0005 -0.0009 0.0003 0.0004 0.0003 -0.0001 0.0000 28 FE 4f2+ 0.0000 0.0003 0.0004 0.0007 -0.0028 -0.0010 -0.0006 0.0009 0.0000 0.0002 29 FE 4f3+ 0.0001 -0.0004 -0.0004 0.0012 0.0000 -0.0001 0.0034 0.0000 0.0000 -0.0007 30 O1 2pz -0.0006 -0.0022 -0.0039 0.1685 0.4559 -0.0298 0.2812 -0.1141 -0.0320 -0.0542 31 O1 2pz 0.0002 -0.0020 -0.0040 0.1380 0.3752 0.0132 0.2292 -0.1100 -0.0306 -0.0473 32 O1 2pz -0.0016 0.0024 -0.0008 -0.1808 0.0413 -0.2039 0.3530 -0.0649 -0.0462 -0.0430 33 O23 2pz -0.0014 -0.0044 0.0040 0.3441 -0.4691 0.0244 0.5357 0.1190 0.0308 -0.0990 34 O23 2pz 0.0001 -0.0037 0.0037 0.2811 -0.3863 -0.0179 0.4369 0.1139 0.0294 -0.0854 35 O23 2pz -0.0032 0.0049 0.0008 -0.3590 -0.0644 0.2020 0.7049 0.0696 0.0462 -0.0806 36 N1 1s -0.0021 0.0027 -0.0015 0.1162 0.0049 0.1135 -0.0992 0.0194 0.0124 0.0084 37 N1 2px -0.0001 -0.0018 0.0009 -0.2832 -0.0024 -0.2735 0.2463 -0.0522 -0.0445 -0.0180 38 N1 2px 0.0006 -0.0012 0.0020 -0.2732 -0.0598 -0.5193 0.2653 -0.1371 -0.0885 -0.0295 39 N1 2py -0.0001 -0.0032 0.0018 -0.4902 -0.0314 -0.4915 0.4257 -0.0988 -0.0538 -0.0315 40 N1 2py 0.0010 -0.0020 0.0025 -0.4718 -0.0050 -0.4533 0.4622 -0.1229 -0.0779 -0.0479 41 N1 2pz -0.0002 -0.0024 0.0015 -0.3983 -0.0238 -0.4032 0.3303 -0.0755 -0.0534 -0.0380 42 N1 2pz 0.0018 -0.0052 0.0020 -0.4302 -0.0137 -0.4850 0.4186 -0.1348 -0.0879 -0.0316 43 N2 1s -0.0010 0.0013 0.0015 0.0574 -0.0011 -0.1137 -0.0502 -0.0198 -0.0124 0.0035 44 N2 2px 0.0002 0.0018 0.0020 0.2796 -0.0099 -0.5633 -0.2492 -0.1135 -0.0688 0.0140 45 N2 2px -0.0003 0.0012 0.0032 0.2689 -0.0144 -0.6535 -0.2705 -0.1782 -0.1118 0.0213 46 N2 2pz -0.0002 -0.0012 -0.0015 -0.1966 0.0112 0.4037 0.1676 0.0773 0.0533 -0.0163 47 N2 2pz 0.0008 -0.0027 -0.0021 -0.2124 -0.0016 0.4855 0.2118 0.1366 0.0879 -0.0105 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1794 -0.1374 -0.1044 -0.0344 -0.0264 -0.0013 -0.0007 0.0698 0.0839 0.1359 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0148 0.0000 -0.0097 -0.0001 -0.0057 0.0307 0.0032 0.1692 -0.0004 0.0006 2 FE 1s -0.0296 0.0000 -0.0169 -0.0005 0.0022 0.0685 0.0070 0.3238 -0.0007 0.0012 3 FE 1s -0.0479 -0.0001 -0.0433 0.0010 -0.0720 0.0811 0.0092 0.6345 -0.0017 0.0019 4 FE 1s 0.4249 0.0012 0.5209 -0.0211 0.9608 0.6370 0.0488 -4.5239 0.0127 -0.0132 5 FE 1s -6.6723 0.0091 -7.7711 -0.1266 5.7898 -13.2707 -1.3391 1.2818 -0.0307 0.1044 6 FE 1s 0.9129 0.0050 -8.2345 -0.0873 3.3423 -4.5013 -0.4559 0.2890 -0.0014 0.0083 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0003 0.0028 0.0000 -0.0139 -0.0221 8 FE 2px 0.0000 -0.0182 0.0000 -0.0071 0.0000 -0.0019 0.0203 0.0000 -0.1018 -0.1622 9 FE 2px 0.0000 -0.0127 0.0000 -0.0321 -0.0010 0.0028 -0.0296 -0.0001 -0.0978 -0.1009 10 FE 2px 0.0009 0.1919 -0.0001 0.6207 0.0181 -0.0615 0.6375 0.0025 2.3654 1.6587 11 FE 2px 0.0033 4.1413 0.0029 2.3740 0.0764 -0.1922 2.0050 0.0121 0.8822 -2.5188 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0004 0.0103 0.0010 0.0122 0.0000 0.0001 13 FE 2pz -0.0360 0.0000 -0.0223 0.0000 -0.0028 0.0755 0.0075 0.0896 -0.0003 0.0006 14 FE 2pz 0.0227 0.0000 0.0173 0.0005 -0.0109 -0.0816 -0.0081 0.0341 -0.0002 0.0007 15 FE 2pz -0.3345 0.0004 -0.2464 -0.0023 0.0063 1.4064 0.1417 -1.4687 0.0059 -0.0165 16 FE 2pz 3.2996 -0.0040 5.0935 0.0713 -3.1791 7.9416 0.7946 -0.4476 0.0079 -0.0268 17 FE 3d0 -0.0345 0.0001 -0.0387 0.0020 -0.0790 0.0650 0.0069 -0.0191 0.0000 0.0002 18 FE 3d0 0.0029 0.0000 -0.0068 0.0010 -0.0436 -0.0167 -0.0013 -0.0264 -0.0001 0.0001 19 FE 3d0 0.5627 -0.0011 0.4792 0.0118 -0.3717 -2.2656 -0.2241 0.9362 -0.0018 -0.0037 20 FE 3d1+ 0.0000 -0.0506 -0.0001 0.0536 0.0015 -0.0006 0.0063 -0.0002 -0.0077 -0.0861 21 FE 3d1+ 0.0001 -0.0035 0.0000 0.0434 0.0012 0.0000 0.0006 -0.0002 -0.0008 0.0488 22 FE 3d1+ -0.0008 -0.6863 -0.0005 -0.5134 -0.0153 0.0201 -0.2130 0.0004 0.0756 0.0830 23 FE 3d2+ 0.0001 0.0078 0.0000 0.0900 0.0024 0.0017 -0.0173 -0.0008 -0.0027 0.0608 24 FE 3d2+ -0.0001 -0.0194 0.0000 0.0306 0.0009 0.0010 -0.0089 0.0027 -0.0027 0.0088 25 FE 3d2+ -0.0001 0.4681 0.0001 0.2335 0.0099 -0.0327 0.3551 0.0054 0.3099 -1.0717 26 FE 4f0 0.0001 -0.0001 0.0008 0.0009 0.0029 -0.0007 0.0003 -0.0001 -0.0002 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0007 0.0028 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0008 0.0003 -0.0020 -0.0004 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0007 0.0023 0.0002 -0.0003 0.0017 0.0007 -0.0001 30 O1 2pz -0.0284 -0.0586 -0.0012 0.0431 0.0787 0.0509 0.0948 0.0729 0.0538 -0.1198 31 O1 2pz -0.0428 -0.0729 -0.0078 0.0442 0.1255 0.1149 0.1349 0.0673 0.1444 -0.2808 32 O1 2pz 0.4388 -0.5574 0.3807 -0.7180 -0.7904 -0.8700 -1.1062 0.8720 -2.4629 1.0976 33 O23 2pz -0.0568 0.0586 -0.0024 -0.0500 0.1523 0.1277 -0.0784 0.1457 -0.0541 0.1206 34 O23 2pz -0.0858 0.0731 -0.0154 -0.0555 0.2456 0.2660 -0.0999 0.1337 -0.1447 0.2817 35 O23 2pz 0.8799 0.5531 0.7615 0.7794 -1.5100 -2.0350 0.8390 1.7714 2.4622 -1.1220 36 N1 1s -0.0501 -0.0115 -0.0335 0.0047 0.0267 0.1106 0.0229 0.0989 -0.0204 -0.0927 37 N1 2px 0.0053 0.1115 0.0083 -0.3602 -0.1022 -0.0510 -0.3015 -0.1394 0.3167 -0.0740 38 N1 2px 0.0006 0.0196 0.0060 -1.0643 -0.3599 -0.1649 -0.9371 -0.6526 1.5236 -0.0295 39 N1 2py 0.0095 -0.0928 0.0140 0.2534 -0.1499 -0.1262 -0.1130 -0.2422 -0.1052 0.0339 40 N1 2py 0.0020 -0.2817 0.0098 0.8245 -0.5375 -0.4082 -0.2911 -1.1314 -0.1970 0.6005 41 N1 2pz 0.1219 -0.0134 0.1832 -0.1739 0.3161 -0.3259 0.1613 -0.0777 -0.0754 0.0964 42 N1 2pz 0.0120 -0.0947 0.1735 -0.4656 0.9069 -0.8112 0.5624 -0.5752 -0.1913 1.0836 43 N2 1s -0.0250 0.0116 -0.0167 -0.0064 0.0129 0.0569 -0.0065 0.0491 0.0203 0.0930 44 N2 2px -0.0057 -0.0244 -0.0085 0.0304 0.0895 0.1018 -0.2262 0.1401 0.0669 -0.0058 45 N2 2px -0.0014 -0.2346 -0.0071 0.1524 0.3223 0.3171 -0.6496 0.6539 0.5875 0.5172 46 N2 2pz 0.0609 0.0128 0.0913 0.1623 0.1631 -0.1341 -0.2091 -0.0373 0.0763 -0.0974 47 N2 2pz 0.0055 0.0936 0.0856 0.4324 0.4664 -0.3103 -0.6765 -0.2794 0.1961 -1.0887 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1694 0.2089 0.2649 0.3374 0.3419 0.7407 0.7865 0.9695 1.2045 1.2167 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0461 0.0461 0.0003 0.1518 0.0062 0.0000 0.0105 -0.0008 0.0029 0.1224 2 FE 1s -0.1059 0.0555 0.0005 0.2964 0.0122 -0.0003 -0.0774 -0.0010 0.0070 0.3306 3 FE 1s -0.1004 0.3252 0.0023 0.6012 0.0243 0.0022 0.4897 -0.0054 0.0078 0.2226 4 FE 1s -0.5959 -3.9128 -0.0204 -3.6238 -0.1464 -0.0206 -3.6917 0.0278 -0.0593 -2.2395 5 FE 1s -27.0889 29.6403 -0.0011 -6.0146 -0.2564 0.0633 9.9517 -0.0009 -0.1211 -5.0938 6 FE 1s -2.2167 1.3971 -0.0049 -1.0416 -0.0433 -0.0021 -0.2628 0.0013 0.0059 0.3720 7 FE 2px 0.0000 0.0000 -0.0092 0.0014 -0.0332 -0.0261 0.0002 0.0059 -0.0047 0.0001 8 FE 2px -0.0003 0.0003 -0.0679 0.0101 -0.2456 -0.1968 0.0013 0.0447 -0.0360 0.0007 9 FE 2px 0.0001 0.0003 -0.0823 0.0093 -0.2197 0.1110 -0.0007 -0.0066 0.0805 -0.0017 10 FE 2px -0.0020 -0.0045 1.6327 -0.1917 4.5290 -0.8264 0.0047 -0.4827 -0.4730 0.0093 11 FE 2px -0.0086 0.0011 0.8779 -0.0800 1.8379 1.2167 -0.0077 0.0811 0.3786 -0.0075 12 FE 2pz -0.0112 0.0122 -0.0001 -0.0243 -0.0010 -0.0003 -0.0400 0.0002 -0.0002 -0.0060 13 FE 2pz -0.0822 0.0901 -0.0008 -0.1792 -0.0075 -0.0020 -0.3014 0.0013 -0.0013 -0.0458 14 FE 2pz -0.1572 0.0343 -0.0013 -0.2910 -0.0118 0.0006 0.0886 0.0006 -0.0042 -0.1719 15 FE 2pz 4.8084 0.7190 0.0380 6.8636 0.2807 0.0112 1.9337 -0.0256 0.0936 3.7843 16 FE 2pz 7.3549 -6.7089 0.0046 2.0624 0.0865 -0.0027 -0.5445 -0.0032 0.0174 0.5758 17 FE 3d0 0.0210 0.1119 -0.0004 -0.1971 -0.0082 -0.0011 -0.1409 -0.0014 0.0165 0.6898 18 FE 3d0 -0.0150 0.1525 0.0009 -0.0382 -0.0014 0.0026 0.2876 0.0070 -0.0474 -1.9578 19 FE 3d0 -2.5101 -8.2149 -0.0329 -2.1432 -0.0852 -0.0261 -3.9732 0.0081 0.0105 0.3760 20 FE 3d1+ 0.0002 0.0003 -0.1210 -0.0002 0.0066 0.2396 -0.0022 -0.3523 -0.7356 0.0155 21 FE 3d1+ 0.0003 0.0001 -0.0735 -0.0031 0.0945 -0.8057 0.0066 0.7849 1.6843 -0.0359 22 FE 3d1+ -0.0047 -0.0090 3.0886 0.1762 -4.6650 1.6167 -0.0126 -1.3102 -0.5769 0.0093 23 FE 3d2+ 0.0006 0.0000 -0.1428 -0.0012 0.0166 -0.1405 -0.0006 -0.7458 0.3250 -0.0096 24 FE 3d2+ -0.0005 0.0007 -0.1747 0.0047 -0.0008 0.4813 0.0004 1.6348 -0.7223 0.0210 25 FE 3d2+ -0.0111 -0.0105 4.9986 -0.0393 0.3419 0.0657 -0.0043 -2.0206 -0.0867 -0.0039 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0034 -0.0008 0.0003 -0.0037 0.0000 0.0002 -0.0180 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0004 -0.0064 0.0012 -0.0003 0.0020 0.0096 0.0000 28 FE 4f2+ -0.0003 0.0002 0.0023 0.0002 0.0064 -0.0019 0.0003 -0.0005 -0.0049 0.0001 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 0.0006 -0.0003 0.0003 0.0004 0.0003 0.0099 30 O1 2pz -0.0837 -0.0029 -0.0807 0.1546 -0.1536 -0.0620 0.0102 -0.0835 0.2001 -0.1333 31 O1 2pz -0.2011 -0.0303 -0.2143 0.3718 -0.4996 -0.0499 0.1863 0.0346 0.2378 0.3116 32 O1 2pz 1.9425 -4.2238 -2.1998 -0.2745 -0.3276 -0.5599 -2.2356 0.7560 0.0406 0.4936 33 O23 2pz -0.1667 -0.0067 0.0819 0.2896 0.1716 0.0621 0.0201 0.0823 -0.2088 -0.2520 34 O23 2pz -0.4014 -0.0626 0.2167 0.6789 0.5421 0.0530 0.3716 -0.0389 -0.2137 0.6385 35 O23 2pz 3.8590 -8.4574 2.1758 -0.6206 0.2956 0.5154 -4.4857 -0.7475 -0.0078 0.9819 36 N1 1s 0.0376 -0.0388 0.0045 -0.0352 0.0774 -0.1273 -0.1543 0.0007 -0.0257 -0.0149 37 N1 2px -0.0155 -0.1312 -0.1300 -0.1380 0.1030 0.0384 0.5692 0.1647 0.1928 0.2675 38 N1 2px 0.0133 -1.3038 -2.2711 0.5299 0.4100 -1.1052 -1.0745 0.4311 0.1374 0.1643 39 N1 2py -0.0270 -0.2291 0.1387 -0.2333 0.0007 0.7207 0.9803 -0.2735 0.3094 0.4614 40 N1 2py 0.0144 -2.2770 2.3911 0.9334 -0.3602 -0.7456 -1.8703 -0.5881 -0.1642 0.2917 41 N1 2pz 0.2400 0.0115 -0.0933 -0.1675 0.0962 0.5028 0.5567 0.1372 0.3023 -0.6872 42 N1 2pz 2.3516 1.9844 -0.9613 0.4564 0.8649 -1.0334 -0.9018 0.1494 -0.0856 0.4907 43 N2 1s 0.0191 -0.0196 -0.0049 -0.0127 -0.0794 0.1258 -0.0784 -0.0002 0.0251 -0.0083 44 N2 2px 0.0157 0.1320 0.0577 0.1307 0.0683 0.6325 -0.5734 -0.1508 0.3484 -0.2775 45 N2 2px -0.0098 1.3077 0.9358 -0.5337 -0.1744 -1.1774 1.0890 -0.2975 -0.0872 -0.1677 46 N2 2pz 0.1197 0.0057 0.0928 -0.0778 -0.1061 -0.4971 0.2833 -0.1377 -0.3207 -0.3321 47 N2 2pz 1.1708 0.9908 0.9789 0.2730 -0.8358 1.0245 -0.4616 -0.1460 0.0948 0.2406 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 1.2808 1.2930 1.2982 1.4508 1.4838 2.3104 2.3626 3.1354 5.0829 5.0979 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0016 -0.0700 -0.0033 -0.0156 0.0000 0.1210 0.0000 1.0194 -0.0006 0.0321 2 FE 1s -0.0035 -0.1615 -0.0076 0.0164 -0.0008 0.4716 0.0002 4.5243 -0.0027 0.1581 3 FE 1s -0.0058 -0.2626 -0.0121 -0.3359 0.0038 -0.3408 -0.0002 -5.0589 0.0028 -0.2135 4 FE 1s 0.0265 1.1766 0.0538 1.8134 -0.0169 -0.6911 0.0004 6.4417 -0.0022 0.4010 5 FE 1s 0.0766 3.2994 0.1502 -8.0777 0.0701 -10.1910 0.0023 -3.7724 -0.0014 0.4173 6 FE 1s 0.0175 0.8384 0.0404 -0.2793 0.0020 -0.9565 0.0003 0.2509 -0.0014 0.0591 7 FE 2px -0.0026 0.0002 -0.0041 0.0000 -0.0060 0.0001 0.2337 0.0000 0.0019 0.0019 8 FE 2px -0.0202 0.0019 -0.0315 -0.0003 -0.0478 0.0008 1.8822 -0.0001 0.0177 0.0178 9 FE 2px 0.0293 -0.0032 0.0590 0.0017 0.1884 -0.0011 -2.3479 0.0003 -0.0301 -0.0374 10 FE 2px -0.0329 0.0092 -0.2147 -0.0238 -2.7818 0.0013 2.8326 -0.0007 0.0712 0.2229 11 FE 2px -0.5671 0.0338 -0.4472 0.0015 0.2135 0.0005 0.8321 -0.0002 0.0109 -0.0118 12 FE 2pz 0.0000 -0.0010 -0.0001 -0.0385 0.0003 0.2276 -0.0001 -0.0330 -0.0001 -0.0022 13 FE 2pz 0.0002 -0.0078 -0.0007 -0.2992 0.0026 1.8292 -0.0009 -0.2749 -0.0005 -0.0210 14 FE 2pz 0.0030 0.1487 0.0072 0.2526 -0.0021 -2.2826 0.0011 0.5340 0.0005 0.0487 15 FE 2pz -0.0436 -1.9657 -0.0904 -1.0586 0.0093 3.7855 -0.0011 -4.2356 -0.0053 -0.4300 16 FE 2pz -0.0368 -1.7079 -0.0806 1.5143 -0.0127 3.0715 -0.0009 0.2243 0.0026 -0.1591 17 FE 3d0 -0.0086 -0.3938 -0.0180 0.3265 -0.0027 0.0342 0.0000 -0.1425 0.0006 -0.0222 18 FE 3d0 0.0249 1.1181 0.0509 -0.8905 0.0073 -0.2896 0.0000 0.6962 -0.0017 0.0888 19 FE 3d0 -0.0328 -1.5819 -0.0755 1.4633 -0.0121 -0.8016 0.0003 1.9694 -0.0003 0.1277 20 FE 3d1+ -0.1463 0.0023 -0.0136 -0.0007 -0.0732 -0.0001 0.0241 -0.0002 0.0082 0.0073 21 FE 3d1+ 0.4410 -0.0121 0.1397 0.0049 0.5736 0.0001 -0.1073 0.0004 -0.0164 -0.0366 22 FE 3d1+ -1.7015 0.0186 0.3286 0.0099 1.4624 -0.0004 -1.1136 0.0004 -0.0489 -0.1048 23 FE 3d2+ -0.1404 0.0015 0.0626 -0.0002 0.1273 0.0001 0.0098 0.0005 0.0005 -0.0045 24 FE 3d2+ 0.3071 0.0026 -0.2538 -0.0023 -0.6005 -0.0002 -0.0255 -0.0008 -0.0029 0.0233 25 FE 3d2+ -1.9651 0.0318 0.1845 -0.0086 -0.5567 0.0004 0.6546 0.0004 -0.0012 0.0507 26 FE 4f0 -0.0003 0.0089 -0.0001 -0.0296 0.0006 -0.0249 0.0004 0.0479 0.0308 -0.6508 27 FE 4f1+ 0.0021 0.0005 -0.0028 0.0005 0.0030 0.0005 -0.0130 0.0007 1.3444 0.2918 28 FE 4f2+ 0.0009 -0.0005 -0.0009 0.0000 -0.0296 0.0010 0.0087 0.0003 0.4362 -0.9204 29 FE 4f3+ 0.0008 -0.0062 0.0002 -0.0232 0.0004 -0.0041 0.0003 -0.0311 0.0363 0.8005 30 O1 2pz -0.0733 0.1876 -0.1292 0.5405 -0.8186 0.1075 -0.0313 0.0263 -0.0072 0.0267 31 O1 2pz 0.1632 -0.4653 0.3053 -0.9476 1.7133 -0.1321 -0.1930 -0.3962 0.0027 -0.1147 32 O1 2pz 0.6633 -0.0509 -0.5462 1.4111 -0.4607 0.4478 -0.7619 0.7893 -0.0062 0.0175 33 O23 2pz 0.0830 0.3497 0.1558 1.1019 0.8049 0.2151 0.0313 0.0527 0.0096 -0.0152 34 O23 2pz -0.1893 -0.8761 -0.3706 -1.9374 -1.6887 -0.2643 0.1930 -0.7936 -0.0081 0.0221 35 O23 2pz -0.6706 -0.1386 0.5401 2.8281 0.4243 0.8971 0.7618 1.5793 0.0075 0.0085 36 N1 1s 0.0135 0.0305 0.0172 0.0015 -0.0102 0.0111 -0.0002 -0.0107 -0.0069 -0.0842 37 N1 2px -1.0671 0.3912 -1.3511 -0.0202 0.3488 0.1222 -0.0036 -0.0084 -0.0007 -0.0156 38 N1 2px 1.6424 -0.5441 1.3374 0.1568 0.1177 0.1314 -0.1329 0.2533 0.0056 -0.0006 39 N1 2py 1.0492 0.4993 0.1396 -0.0405 -0.0674 0.2116 0.1177 -0.0144 -0.0052 -0.0149 40 N1 2py -1.3727 -0.7450 -0.0148 0.2646 -0.3067 0.2278 0.0662 0.4382 0.0046 0.0360 41 N1 2pz -0.6565 -1.2252 0.5769 0.2402 -0.0238 0.1524 0.0751 0.0093 0.0008 -0.0095 42 N1 2pz 0.9366 1.9029 -0.4281 0.2093 -0.3781 0.1158 0.1699 0.3301 0.0055 0.0332 43 N2 1s -0.0125 0.0169 -0.0150 0.0008 0.0102 0.0055 0.0001 -0.0052 0.0169 -0.0066 44 N2 2px 0.3569 -0.2814 -0.5996 0.0246 0.1161 -0.1221 0.1002 0.0084 -0.0056 -0.0002 45 N2 2px -0.3399 0.4187 0.7199 -0.1580 -0.2030 -0.1315 -0.0091 -0.2527 0.0115 0.0214 46 N2 2pz 0.6199 -0.5871 -0.6648 0.1219 0.0215 0.0761 -0.0752 0.0046 0.0003 0.0008 47 N2 2pz -0.8789 0.9418 0.5655 0.1075 0.3741 0.0579 -0.1697 0.1652 -0.0079 -0.0353 Orbital 41 42 43 44 45 46 47 Energy 5.0988 5.1049 5.5239 5.6053 40.2835 40.3035 56.3847 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0278 -0.0146 0.0285 -0.0006 0.0031 0.0000 2.4046 2 FE 1s -0.1377 -0.0685 0.1576 -0.0031 -0.0387 0.0006 2.3552 3 FE 1s 0.1878 0.0775 -0.2709 0.0048 0.0844 -0.0012 -1.4121 4 FE 1s -0.3537 -0.1255 0.9807 -0.0146 -0.3074 0.0043 1.2405 5 FE 1s -0.3248 -0.7625 -2.7670 0.0251 -1.6024 0.0224 -1.0805 6 FE 1s -0.0485 -0.0811 -0.0973 0.0002 -0.1727 0.0024 0.0269 7 FE 2px 0.0021 0.0001 0.0000 -0.0014 0.0246 1.7591 0.0000 8 FE 2px 0.0197 0.0011 -0.0004 -0.0145 0.0158 1.1287 0.0000 9 FE 2px -0.0400 -0.0034 0.0006 0.0065 -0.0085 -0.6053 0.0000 10 FE 2px 0.2357 0.0246 0.0022 0.4776 0.0073 0.5188 0.0000 11 FE 2px -0.0187 -0.0055 0.0054 0.4400 0.0020 0.1409 0.0000 12 FE 2pz 0.0018 0.0032 -0.0159 0.0002 1.7584 -0.0246 -0.0145 13 FE 2pz 0.0158 0.0289 -0.1525 0.0020 1.1256 -0.0158 -0.0262 14 FE 2pz -0.0374 -0.0535 0.2835 -0.0039 -0.6048 0.0085 0.0606 15 FE 2pz 0.3674 0.1978 -1.4768 0.0208 0.8069 -0.0113 -0.6983 16 FE 2pz 0.1301 0.2350 0.6328 -0.0049 0.5105 -0.0071 0.1351 17 FE 3d0 0.0167 0.0308 -0.0385 0.0008 0.0060 -0.0001 -0.0175 18 FE 3d0 -0.0689 -0.1048 0.1823 -0.0033 -0.0548 0.0008 0.1008 19 FE 3d0 -0.1033 -0.0809 0.8281 -0.0109 -0.2049 0.0029 0.4026 20 FE 3d1+ 0.0080 0.0011 -0.0002 -0.0029 0.0000 0.0033 0.0000 21 FE 3d1+ -0.0389 -0.0057 0.0012 0.0571 -0.0002 -0.0175 0.0000 22 FE 3d1+ -0.1140 -0.0051 -0.0096 -0.9859 -0.0029 -0.2073 0.0000 23 FE 3d2+ -0.0052 -0.0008 0.0001 -0.0019 0.0000 0.0002 0.0000 24 FE 3d2+ 0.0259 0.0036 -0.0006 -0.0192 0.0000 -0.0010 0.0000 25 FE 3d2+ 0.0442 0.0078 0.0019 0.2126 0.0016 0.1178 0.0000 26 FE 4f0 0.4671 1.1603 -0.1053 0.0133 0.0037 -0.0001 -0.0038 27 FE 4f1+ 0.3269 -0.0046 -0.0074 0.0349 0.0000 0.0020 0.0000 28 FE 4f2+ -0.9718 -0.1351 0.0107 -0.0475 0.0000 -0.0017 0.0000 29 FE 4f3+ -0.8521 0.7951 0.0268 -0.0010 -0.0006 0.0001 0.0028 30 O1 2pz 0.0167 0.0325 -0.0017 0.0129 0.0056 -0.0012 0.0049 31 O1 2pz -0.0519 -0.0741 -0.0635 -0.0712 0.0066 -0.0395 -0.0710 32 O1 2pz -0.0002 0.0605 0.4656 -0.0744 0.0396 -0.1323 0.1757 33 O23 2pz -0.0384 0.0551 -0.0030 -0.0124 0.0113 0.0009 0.0098 34 O23 2pz 0.1608 -0.1140 -0.1280 0.0728 0.0148 0.0392 -0.1419 35 O23 2pz -0.0370 0.1163 0.9341 0.0589 0.0846 0.1306 0.3514 36 N1 1s 0.0340 0.0704 1.7091 1.2039 -0.0268 -0.0011 0.0080 37 N1 2px -0.0045 0.0084 0.0825 0.0327 0.0088 0.0010 0.0000 38 N1 2px 0.0022 -0.0151 -0.0218 0.1852 0.0242 -0.0223 0.0615 39 N1 2py 0.0068 0.0160 0.1433 0.1119 0.0153 0.0089 -0.0001 40 N1 2py 0.0247 -0.0175 -0.0424 -0.1007 0.0428 0.0203 0.1065 41 N1 2pz 0.0000 0.0178 0.1140 0.0840 0.0104 0.0056 0.0020 42 N1 2pz 0.0337 0.0252 -0.0498 0.0820 0.0194 0.0378 0.0575 43 N2 1s 0.0688 0.0527 0.8328 -1.2317 -0.0134 0.0017 0.0040 44 N2 2px -0.0143 -0.0112 -0.0806 0.1158 -0.0086 0.0086 0.0000 45 N2 2px 0.0282 0.0171 0.0233 0.0050 -0.0244 0.0075 -0.0615 46 N2 2pz 0.0069 0.0103 0.0554 -0.0858 0.0051 -0.0058 0.0010 47 N2 2pz -0.0417 0.0071 -0.0254 -0.0811 0.0089 -0.0382 0.0288 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1137 -0.7853 -0.7740 0.0000 0.0000 -0.1376 -0.0345 -0.0011 0.0110 0.0836 Occ. No. 2.0000 2.0000 2.0000 1.0274 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.1581 0.0197 -0.0020 -0.0010 -0.0023 -0.0025 -0.0010 -0.0028 0.0000 0.0141 2 FE 2py 1.0485 0.1414 -0.0141 -0.0076 -0.0165 -0.0184 -0.0074 -0.0206 -0.0002 0.1031 3 FE 2py 0.5513 0.0653 -0.0394 0.0082 0.0061 -0.0127 -0.0320 0.0298 -0.0005 0.0981 4 FE 2py 0.0001 -0.1763 -0.1247 0.0465 0.0765 0.1941 0.6203 -0.6431 0.0124 -2.3784 5 FE 2py -0.0014 -0.2227 0.3777 -0.0617 -0.0798 4.1394 2.3623 -2.0348 0.0212 -0.8662 6 FE 3d2- 0.0009 0.0622 0.1072 -0.3912 1.2083 -0.0077 -0.0852 -0.0160 -0.0002 -0.0026 7 FE 3d2- 0.0002 0.0182 0.1016 -0.1192 0.3072 0.0195 -0.0293 -0.0085 -0.0001 -0.0029 8 FE 3d2- 0.0024 0.0682 -0.0048 0.0029 -0.0313 -0.4692 -0.2282 0.3581 -0.0015 0.3098 9 FE 3d1- 0.0014 0.0396 0.1278 1.2081 0.4084 -0.0476 0.0506 -0.0065 0.0002 0.0078 10 FE 3d1- 0.0018 -0.0040 0.1317 0.3238 0.0907 -0.0023 0.0423 -0.0009 0.0003 0.0008 11 FE 3d1- 0.0030 -0.1436 0.4137 -0.1307 -0.1489 -0.6860 -0.5166 0.2189 -0.0044 -0.0769 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0009 -0.0005 -0.0033 -0.0020 13 FE 4f2- 0.0005 -0.0029 -0.0007 0.0001 0.0010 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0006 0.0001 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0067 0.6912 0.4131 -0.0640 -0.1676 0.1013 -0.0779 0.1561 -0.0016 0.0915 16 O23 2pz -0.0066 0.5992 0.2834 -0.0618 -0.1637 0.1266 -0.0823 0.2157 -0.0022 0.2460 17 O23 2pz -0.0017 -0.0845 0.3573 -0.0833 -0.0946 0.9621 1.2723 -1.7815 0.0225 -4.2570 18 N1 1s 0.0026 -0.0926 0.1747 -0.0216 -0.0282 -0.0203 0.0101 -0.0212 0.0000 0.0361 19 N1 2px -0.0019 0.2406 -0.4327 0.0559 0.0848 -0.0924 0.2501 0.0954 -0.4468 0.1043 20 N1 2px -0.0027 0.1985 -0.4120 0.0786 0.1059 -0.2808 0.8116 0.2345 -1.4969 0.1922 21 N1 2py -0.0031 0.3980 -0.7469 0.1081 0.1414 0.0055 -0.0745 0.4146 0.2546 -0.1953 22 N1 2py -0.0050 0.5097 -0.9188 0.1814 0.2398 -0.3031 -0.1349 1.2171 0.8562 -1.2963 23 N1 2pz -0.0027 0.3395 -0.6155 0.0927 0.1113 -0.0220 -0.2907 -0.3337 0.0021 0.1299 24 N1 2pz -0.0037 0.3829 -0.7545 0.1552 0.1989 -0.1613 -0.7752 -1.1039 0.0091 0.3261 25 N2 2py 0.0001 -0.0092 0.0011 0.0057 -0.0027 0.0821 -0.2511 0.1179 -0.2595 -0.1890 26 N2 2py -0.0003 0.0834 -0.1030 0.0225 0.0282 0.0894 -0.7618 0.3828 -0.8688 -0.8187 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.1351 0.2645 0.3408 0.7401 0.9702 1.2042 1.2524 1.2809 1.2981 1.4836 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0222 0.0093 0.0333 -0.0262 -0.0059 -0.0047 0.0000 -0.0025 0.0042 0.0060 2 FE 2py 0.1625 0.0681 0.2461 -0.1970 -0.0444 -0.0361 0.0003 -0.0194 0.0323 0.0479 3 FE 2py 0.1004 0.0821 0.2182 0.1119 0.0063 0.0806 -0.0004 0.0278 -0.0601 -0.1886 4 FE 2py -1.6591 -1.6359 -4.5219 -0.8317 0.4860 -0.4685 0.0005 -0.0286 0.2170 2.7818 5 FE 2py 2.5184 -0.8834 -1.8432 1.2159 -0.0850 0.3762 0.0074 -0.5557 0.4630 -0.2142 6 FE 3d2- 0.0582 -0.1370 0.0162 0.1372 -0.7328 -0.3230 -0.0013 0.1414 0.0587 0.1269 7 FE 3d2- 0.0081 -0.1732 -0.0007 -0.4797 1.6352 0.7290 0.0023 -0.3168 -0.2469 -0.6022 8 FE 3d2- -1.0675 4.9998 0.3375 -0.0684 -2.0205 0.0848 -0.0166 1.9708 0.1324 -0.5549 9 FE 3d1- 0.0826 0.1165 -0.0068 0.2364 0.3494 -0.7246 0.0010 -0.1422 0.0173 0.0730 10 FE 3d1- -0.0501 0.0714 -0.0932 -0.8083 -0.7925 1.6849 -0.0036 0.4335 -0.1514 -0.5741 11 FE 3d1- -0.0735 -3.0799 4.6710 1.6243 1.3099 -0.5806 0.0138 -1.7075 -0.2843 -1.4633 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0013 -0.0009 -0.0008 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0003 0.0050 -0.0003 -0.0012 -0.0016 -0.0297 14 FE 4f1- 0.0017 -0.0006 0.0062 0.0010 -0.0023 0.0090 0.0000 0.0022 0.0020 -0.0029 15 O23 2pz -0.2085 -0.1406 -0.2764 0.1075 -0.1438 -0.3542 -0.0021 0.1283 -0.2434 -1.4095 16 O23 2pz -0.4900 -0.3735 -0.8892 0.0881 0.0650 -0.3978 0.0043 -0.2838 0.5761 2.9532 17 O23 2pz 1.9321 -3.7951 -0.5452 0.9454 1.3015 -0.0514 0.0063 -1.1775 -0.9130 -0.7774 18 N1 1s 0.1605 -0.0086 -0.1367 -0.2187 -0.0002 -0.0441 -0.0004 0.0215 -0.0278 0.0177 19 N1 2px -0.0370 -0.1407 -0.0106 0.7143 0.2699 0.3061 -1.4112 1.0226 -0.1357 0.0675 20 N1 2px -0.6120 -2.3907 0.4051 -0.7328 0.5915 -0.1736 1.0108 -1.3486 0.0099 0.3037 21 N1 2py 0.0334 -0.0332 -0.1208 0.8587 0.1446 0.5363 0.8142 0.1645 1.2286 -0.2718 22 N1 2py -0.6684 -0.4883 0.0783 -1.9465 0.2542 -0.0622 -0.5839 0.0431 -1.3853 0.2331 23 N1 2pz -0.1704 0.1604 -0.1792 0.8634 -0.2427 0.5423 0.0054 -1.1246 -1.0717 0.0379 24 N1 2pz -1.8886 1.6844 -1.4622 -1.7829 -0.2503 -0.1527 -0.0103 1.5787 0.8593 0.6508 25 N2 2py 0.0480 0.1055 -0.0514 -0.1888 -0.1611 0.0045 -0.7991 -0.8244 0.7428 -0.1948 26 N2 2py 0.1937 1.8270 -0.3119 -0.3390 -0.3856 0.1183 0.5631 1.2043 -0.7088 -0.1462 Orbital 21 22 23 24 25 26 Energy 2.3576 5.0828 5.0883 5.1023 5.6046 40.2979 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.2336 -0.0019 -0.0011 0.0028 -0.0014 1.7593 2 FE 2py -1.8817 -0.0174 -0.0105 0.0261 -0.0145 1.1288 3 FE 2py 2.3481 0.0263 0.0188 -0.0537 0.0065 -0.6053 4 FE 2py -2.8351 -0.0743 -0.0431 0.3229 0.4773 0.5189 5 FE 2py -0.8330 -0.0014 -0.0166 -0.0214 0.4401 0.1409 6 FE 3d2- 0.0098 0.0000 0.0008 0.0069 0.0019 -0.0002 7 FE 3d2- -0.0256 -0.0001 -0.0039 -0.0354 0.0192 0.0010 8 FE 3d2- 0.6553 -0.0027 0.0123 -0.0660 -0.2126 -0.1178 9 FE 3d1- -0.0243 -0.0067 -0.0047 0.0104 -0.0029 0.0033 10 FE 3d1- 0.1075 0.0152 0.0099 -0.0529 0.0572 -0.0175 11 FE 3d1- 1.1146 0.0502 0.0197 -0.1557 -0.9858 -0.2074 12 FE 4f3- -0.0009 -0.8205 1.1505 -0.0553 0.0046 0.0000 13 FE 4f2- 0.0086 0.2826 0.2667 1.3599 0.0454 0.0016 14 FE 4f1- 0.0135 -1.1166 -0.7780 0.3842 0.0337 0.0020 15 O23 2pz -0.0545 -0.0078 -0.0091 -0.0582 -0.0220 0.0019 16 O23 2pz -0.3345 -0.0063 0.0078 0.2126 0.1240 0.0683 17 O23 2pz -1.3210 0.0023 -0.0255 -0.0293 0.1199 0.2282 18 N1 1s 0.0003 0.0261 0.0068 -0.0687 2.1176 -0.0025 19 N1 2px -0.1180 0.0002 0.0092 -0.0049 0.1135 0.0091 20 N1 2px -0.0661 0.0064 -0.0269 0.0418 -0.1011 0.0209 21 N1 2py -0.1326 0.0092 0.0001 -0.0182 0.1645 0.0117 22 N1 2py 0.0565 -0.0221 0.0025 0.0443 0.0684 0.0022 23 N1 2pz -0.1304 0.0011 -0.0014 -0.0105 0.1476 0.0100 24 N1 2pz -0.2942 -0.0211 0.0014 0.0925 0.1410 0.0659 25 N2 2py 0.0359 -0.0033 0.0027 -0.0056 -0.0160 -0.0021 26 N2 2py 0.0856 0.0071 -0.0082 -0.0115 0.1216 -0.0170 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4879 0.4817 0.9598 1.8294 3.6562 0.1253 0.0625 2px 4.2708 0.0000 0.0000 1.5286 3.6477 1.1550 2.4112 2pz 4.7720 0.0000 0.0000 1.6542 3.3191 2.4521 1.2250 3d0 2.9652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2767 0.0000 0.0000 1.9195 3.2561 3.5977 -0.0345 3d2- 2.1355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7535 0.4817 0.9598 6.9317 13.8791 7.3300 3.6643 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00407521 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00294138 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.32353028 0.00000000 0.00000000 -214.31211561 0.00000000 -452.82542539 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.27740128 0.00000000 0.00000000 -30.27434403 0.00000000 3.97237298 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.24524022 0.00000000 0.00000000 119.26236222 0.00000000 -238.50760244 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.12641576 0.00000000 0.00000000 -17.12182988 0.00000000 34.24824563 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.07709630 0.00950897 0.52510075 -0.00046659 0.00441589 0.52036311 symmetry species 2 0.52897283 -0.00357591 0.51933635 symmetry species 3 0.52965980 -0.00442050 0.51769219 -0.00919048 0.00011078 0.88997999 symmetry species 4 0.51524202 -0.00355240 0.53074927 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0004 0.0033 0.0058 0.0034 0.0062 0.0006 0.0003 2px 0.0008 0.0000 0.0000 0.0042 0.0109 0.0070 0.0150 2pz -0.0053 0.0000 0.0000 0.0192 0.0321 0.0131 0.0076 3d0 0.8061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0006 0.0000 0.0000 0.0053 0.0091 0.0190 0.0003 3d2- 1.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.8378 0.0033 0.0058 0.0321 0.0583 0.0397 0.0232 Total electronic charge= 5.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4881 0.4813 0.9586 1.8292 3.6558 0.1253 0.0626 2px 4.2709 0.0000 0.0000 1.5282 3.6565 1.1557 2.4114 2pz 4.7733 0.0000 0.0000 1.6530 3.3168 2.4523 1.2254 3d0 1.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.7133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.7646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2767 0.0000 0.0000 1.9195 3.2597 3.5974 -0.0345 3d2- 2.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3485 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7458 0.4813 0.9586 6.9299 13.8888 7.3307 3.6649 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01935732 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01822348 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.54809204 0.00000000 0.00000000 -214.47254917 0.00000000 -452.46514451 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.50196304 0.00000000 0.00000000 -30.43477759 0.00000000 4.33265386 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.92075480 0.00000000 0.00000000 119.03406910 0.00000000 -237.95482390 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.45090118 0.00000000 0.00000000 -17.35012300 0.00000000 34.80102418 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.47325134 -0.00399589 0.38586002 -0.00234476 -0.29841892 0.04204333 symmetry species 2 0.55645567 0.00265419 0.56173212 symmetry species 3 0.62830386 -0.10391550 0.72449158 0.00154836 -0.00382013 0.51219875 symmetry species 4 0.55619919 0.00249472 0.55946414 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0003 0.0037 0.0070 0.0030 0.0065 0.0006 0.0003 2px 0.0000 0.0000 0.0000 0.0043 0.0039 0.0085 0.0151 2pz -0.0028 0.0000 0.0000 0.0212 0.0315 0.0131 0.0074 3d0 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.6368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0007 0.0000 0.0000 0.0057 0.0094 0.0194 0.0003 3d2- 1.0866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.0753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.8391 0.0037 0.0070 0.0341 0.0513 0.0415 0.0231 Total electronic charge= 5.000000 Mulliken population Analysis for root number: 3 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4881 0.4859 0.9608 1.8343 3.6584 0.1255 0.0628 2px 4.2714 0.0000 0.0000 1.5344 3.6483 1.1565 2.4251 2pz 4.7733 0.0000 0.0000 1.6584 3.3193 2.4553 1.2313 3d0 1.9768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.9368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.4892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2767 0.0000 0.0000 1.9195 3.2583 3.6035 -0.0345 3d2- 2.1352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.6970 0.4859 0.9608 6.9466 13.8843 7.3407 3.6847 Total electronic charge= 63.000000 Expectation values of various properties for root number: 3 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01095051 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00981667 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.15121476 0.00000000 0.00000000 -214.45241962 0.00000000 -453.13441905 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.10508577 0.00000000 0.00000000 -30.41464804 0.00000000 3.66337932 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.64220457 0.00000000 0.00000000 119.69039729 0.00000000 -238.33260186 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.72945141 0.00000000 0.00000000 -16.69379481 0.00000000 34.42324622 Spin density matrix for root number: 3 -------------------------------------- symmetry species 1 0.46890657 -0.00664387 0.05932034 0.00331720 0.29595467 0.37968172 symmetry species 2 0.55356799 0.00193144 0.55873410 symmetry species 3 0.75478441 0.10444909 0.60949629 0.00685799 0.00349754 0.50619390 symmetry species 4 0.55347761 0.00203413 0.55583706 Mulliken spin population Analysis for root number: 3 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0003 0.0001 0.0051 0.0001 0.0050 0.0005 0.0002 2px 0.0011 0.0000 0.0000 0.0001 0.0115 0.0072 0.0116 2pz -0.0028 0.0000 0.0000 0.0224 0.0314 0.0121 0.0055 3d0 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.6728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0007 0.0000 0.0000 0.0056 0.0049 0.0189 0.0003 3d2- 1.0809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.8573 0.0001 0.0051 0.0282 0.0529 0.0388 0.0176 Total electronic charge= 5.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.23 0.00 - Input processing : 0.15 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.08 0.00 2) Wave function optimization : 1079.76 0.94 - transformation section : 847.34 0.74 . AO=>MO integral transformation : 283.75 0.25 . Fock-matrix generation : 212.44 0.18 - CI optimization : 217.90 0.19 . construct Hdiag : 0.10 0.00 . construct Hsel : 40.89 0.04 . Davidson diagonalization : 163.87 0.14 .. sigma vector generation : 132.72 0.12 .. HCSCE : 1.71 0.00 .. page_in/page_out : 15.58 0.01 . density matrix generation : 12.39 0.01 - orbital optimization : 14.47 0.01 3) Output section : 70.11 0.06 - Create/update the file RELAX : 64.06 0.06 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 6.04 0.01 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 1150.10 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 180.57 13.00 2347.41 16.00 2889.12 15 JOBIPH 747.61 130.00 1467.82 325.00 3922.75 20 JOBOLD 78.29 27.00 78.23 0.00 0.00 27 TEMP02 269.34 143.00 1540.60 58.00 624.86 32 RELAX 132.09 1.00 0.43 21.00 138.59 33 COMFILE 2842.51 14.00 2836.73 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 18081.00 4628496.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 18413.00 4636858.12 420.00 7575.33 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Mon Feb 3 16:54:10 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 52-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/52-/molcas/52-.OneInt Making symbolic link JOBIPH /work1/yannick/Fer/C2V/52-/molcas/52-.JobIph Making symbolic link JOBMIX /work1/yannick/Fer/C2V/52-/molcas/52-.JobMix Making symbolic link PT2ORB /work1/yannick/Fer/C2V/52-/molcas/52-.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fer/C2V/52-/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fer/C2V/52-/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fer/C2V/52-/molcas/52-.ComFile Making symbolic link ORDINT /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/52-/molcas/52-.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fer/C2V/52-/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fer/C2V/52-/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/52-/molcas/52-.molcas_info Existing file returncode --- Start Module: caspt2 at Mon Feb 3 16:54:11 CET 2003 Input File: yannick.temp_interpret.14927 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 16:54:11 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 16:39:03 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 2.5 State symmetry 3 Number of configuration state fnc. 1245 Number of root(s) available 3 This is a MULTISTATE CASSCF reference Number of CI roots used 3 These are: 1 2 3 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 475000 Total, for PRPCTL : 1301179 ---------------------------------------------------------------------------- ---- Available workspace now: 33520316 Approximate needs (provisional guess only): Needed for POLY3: 549030 MKRHS: 452850 SIGMA: 799688 PRPCTL: 1301179 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6838 -3.1186 -3.1156 -1.5521 -1.5355 -0.9676 -0.9081 -0.8237 -0.7965 -0.7471 1 FE 1s 0.6130 -0.0006 -0.0001 -0.0393 0.0024 -0.0816 -0.0012 -0.0530 -0.0002 0.0000 2 FE 1s 1.0870 -0.0018 -0.0001 -0.0817 0.0051 -0.1755 -0.0025 -0.0958 -0.0003 -0.0001 3 FE 1s 0.7212 0.0009 0.0001 -0.0659 0.0040 -0.1429 -0.0021 -0.1650 -0.0005 0.0001 4 FE 1s 0.0237 0.0033 0.0002 0.1717 -0.0110 0.2432 0.0044 0.0381 0.0003 -0.0009 5 FE 1s -0.0081 -0.0026 -0.0002 -0.0134 0.0011 -0.0567 -0.0013 0.0254 0.0001 0.0006 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0002 0.0120 0.0002 0.0472 0.0001 -0.0001 7 FE 2px 0.0000 -0.0005 0.1579 -0.0005 -0.0090 -0.0001 0.0129 0.0000 -0.0116 0.0045 8 FE 2px 0.0001 -0.0034 1.0475 -0.0038 -0.0630 -0.0010 0.0919 -0.0001 -0.0833 0.0321 9 FE 2px 0.0000 -0.0017 0.5509 -0.0013 -0.0196 -0.0005 0.0314 0.0002 -0.0660 0.0490 10 FE 2px 0.0001 -0.0003 0.0051 0.0029 0.0467 0.0013 -0.0741 -0.0002 0.1083 -0.0595 11 FE 2px 0.0001 0.0000 0.0002 -0.0002 -0.0027 0.0001 -0.0049 -0.0004 0.2229 -0.2121 12 FE 2pz 0.0000 -0.1572 -0.0005 0.0099 -0.0006 0.0152 0.0002 -0.0169 0.0000 0.0001 13 FE 2pz 0.0001 -1.0424 -0.0033 0.0689 -0.0042 0.1081 0.0012 -0.1206 -0.0001 0.0004 14 FE 2pz 0.0010 -0.5537 -0.0019 0.0272 -0.0015 0.0305 0.0000 -0.1050 0.0000 0.0002 15 FE 2pz -0.0010 -0.0058 0.0003 -0.0643 0.0038 -0.0414 0.0000 0.2934 0.0000 -0.0010 16 FE 2pz 0.0010 0.0026 0.0000 0.0104 -0.0008 0.0440 0.0012 0.1798 0.0000 -0.0006 17 FE 3d0 0.0022 0.0018 0.0000 0.0025 0.0001 0.0432 -0.0003 -0.0077 -0.0020 -0.0004 18 FE 3d0 0.0018 0.0047 0.0000 0.0051 -0.0002 0.0320 0.0001 0.0132 -0.0009 -0.0001 19 FE 3d0 0.0002 -0.0080 -0.0005 0.0110 -0.0005 -0.0001 0.0000 0.0269 0.0004 0.0005 20 FE 3d1+ 0.0000 0.0000 0.0017 -0.0020 -0.0333 -0.0014 0.1289 -0.0006 0.0543 -0.0850 21 FE 3d1+ -0.0001 0.0001 0.0010 -0.0018 -0.0302 -0.0007 0.0636 -0.0003 0.0662 -0.0898 22 FE 3d1+ 0.0001 0.0001 0.0015 -0.0002 0.0009 -0.0009 0.0282 -0.0005 0.1459 -0.1427 23 FE 3d2+ 0.0001 0.0001 -0.0012 0.0014 0.0219 0.0011 -0.0479 0.0001 -0.0973 -0.0378 24 FE 3d2+ 0.0007 -0.0001 -0.0006 0.0007 0.0176 -0.0004 -0.0193 -0.0007 -0.0852 -0.0118 25 FE 3d2+ -0.0002 0.0000 0.0014 0.0004 0.0075 0.0005 -0.0468 0.0002 -0.1733 0.1467 26 FE 4f0 -0.0003 -0.0010 0.0000 0.0010 -0.0001 -0.0001 0.0001 -0.0009 0.0010 -0.0007 27 FE 4f1+ 0.0000 -0.0001 0.0011 0.0000 0.0010 0.0000 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 -0.0001 -0.0017 0.0001 0.0023 0.0009 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0004 0.0004 0.0013 -0.0001 0.0007 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0002 0.0005 -0.0001 0.0723 0.0954 -0.1296 0.1891 0.0252 0.0093 0.0414 31 H1 1s -0.0005 0.0007 -0.0005 0.0009 0.0121 -0.0500 0.0806 0.0488 0.0926 -0.0520 32 H2 1s 0.0005 0.0009 0.0001 0.1267 -0.1075 -0.2520 -0.1934 0.0512 -0.0095 -0.0416 33 H2 1s -0.0011 0.0013 0.0006 0.0001 -0.0122 -0.0962 -0.0819 0.0983 -0.0922 0.0523 34 O1 1s -0.0005 -0.0030 -0.0037 -0.2725 -0.3453 -0.0082 0.0560 0.0265 0.0281 0.0103 35 O1 1s -0.0002 0.0041 0.0061 0.3136 0.4061 0.0211 -0.0994 -0.0305 0.0114 -0.1015 36 O1 2px -0.0005 -0.0032 -0.0036 0.0162 0.0316 -0.2699 0.3941 0.0615 0.0304 0.0745 37 O1 2px -0.0001 -0.0039 -0.0023 0.0064 0.0052 -0.2170 0.3278 0.0259 -0.0079 0.0894 38 O1 2px 0.0017 -0.0003 -0.0002 0.0236 0.0116 -0.0160 0.0622 -0.0262 -0.1070 0.1017 39 O23 1s -0.0012 -0.0063 0.0039 -0.4792 0.3903 -0.0138 -0.0559 0.0533 -0.0280 -0.0101 40 O23 1s -0.0002 0.0076 -0.0055 0.5507 -0.4586 0.0385 0.1000 -0.0618 -0.0122 0.1008 41 O23 2px 0.0006 0.0033 -0.0008 -0.0131 0.0226 0.2630 0.0989 -0.0620 0.4320 0.6002 42 O23 2px 0.0003 0.0037 0.0017 -0.0057 0.0046 0.2118 0.0892 -0.0267 0.3233 0.5305 43 O23 2px -0.0018 0.0003 0.0002 -0.0224 0.0093 0.0147 0.0128 0.0269 -0.1998 0.3296 44 O23 2py 0.0009 0.0056 -0.0037 -0.0231 0.0262 0.4544 0.4084 -0.1085 -0.2141 -0.2599 45 O23 2py 0.0003 0.0064 -0.0031 -0.0100 0.0042 0.3659 0.3364 -0.0468 -0.1956 -0.2023 46 O23 2py -0.0028 0.0005 -0.0004 -0.0388 0.0131 0.0258 0.0644 0.0456 -0.0075 -0.0725 47 N1 1s 0.0020 -0.0023 0.0016 0.0040 -0.0011 0.0262 0.0070 0.1518 0.0866 -0.0720 48 N1 2px 0.0001 0.0018 -0.0008 -0.0060 0.0018 -0.0593 -0.0171 -0.3635 -0.2136 0.1720 49 N1 2px -0.0009 0.0011 -0.0033 -0.0046 -0.0138 -0.0429 -0.0034 -0.2988 -0.3443 0.2910 50 N1 2py 0.0002 0.0032 -0.0018 -0.0105 0.0010 -0.1026 -0.0284 -0.6291 -0.3818 0.3169 51 N1 2py -0.0015 0.0019 -0.0012 -0.0065 0.0046 -0.0743 -0.0361 -0.5175 -0.4010 0.3185 52 N1 2pz 0.0002 0.0024 -0.0015 -0.0094 0.0009 -0.0846 -0.0220 -0.5028 -0.3182 0.2536 53 N1 2pz -0.0020 0.0066 -0.0015 -0.0058 -0.0002 -0.0823 -0.0267 -0.6236 -0.3374 0.2936 54 N2 1s 0.0010 -0.0012 -0.0016 0.0021 0.0007 0.0132 -0.0061 0.0762 -0.0863 0.0717 55 N2 2px -0.0002 -0.0018 -0.0020 0.0062 0.0006 0.0600 -0.0290 0.3649 -0.4361 0.3588 56 N2 2px 0.0007 -0.0011 -0.0027 0.0037 -0.0036 0.0438 -0.0300 0.3011 -0.5188 0.4204 57 N2 2pz 0.0001 0.0012 0.0015 -0.0048 0.0000 -0.0427 0.0191 -0.2524 0.3170 -0.2524 58 N2 2pz -0.0009 0.0034 0.0019 -0.0030 0.0007 -0.0420 0.0235 -0.3132 0.3361 -0.2924 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.7840 -1.0316 -0.9773 -0.1868 -0.1548 -0.1420 -0.0889 -0.0702 -0.0403 -0.0107 1 FE 1s -0.0031 0.0004 -0.0003 -0.0349 0.0001 0.0158 -0.0534 -0.0002 0.0002 0.0030 2 FE 1s -0.0057 0.0008 -0.0007 -0.0826 0.0001 0.0267 -0.1223 -0.0006 0.0004 0.0086 3 FE 1s -0.0078 0.0001 -0.0001 -0.0567 0.0003 0.0648 -0.1084 -0.0005 0.0002 -0.0020 4 FE 1s 0.0647 -0.0012 0.0026 0.5340 -0.0008 -0.1106 1.0408 0.0030 -0.0016 -1.0601 5 FE 1s -0.0117 0.0004 -0.0009 0.0428 0.0018 0.7936 2.6158 0.0121 -0.0055 -0.3555 6 FE 1s -0.0032 0.0000 0.0000 0.9475 0.0009 -0.4332 -1.7746 -0.0069 0.0025 0.3785 7 FE 2px 0.0000 0.0008 0.0025 0.0000 0.0055 0.0000 0.0000 0.0048 0.0017 -0.0001 8 FE 2px -0.0001 0.0060 0.0180 -0.0001 0.0403 -0.0001 -0.0002 0.0350 0.0121 -0.0010 9 FE 2px 0.0000 0.0049 -0.0111 0.0000 -0.0188 0.0001 -0.0002 0.0268 0.0143 -0.0004 10 FE 2px 0.0001 -0.0209 0.0059 -0.0001 0.5448 -0.0035 0.0055 -1.0377 0.1431 0.0073 11 FE 2px 0.0003 -0.0126 0.0758 0.0020 -1.8999 0.0092 -0.0090 1.4325 -0.7744 -0.0258 12 FE 2pz 0.0020 0.0000 0.0000 0.0003 0.0000 -0.0052 0.0031 0.0000 0.0000 -0.0091 13 FE 2pz 0.0148 0.0000 0.0000 0.0018 -0.0002 -0.0380 0.0225 0.0000 0.0001 -0.0664 14 FE 2pz 0.0041 0.0000 0.0001 0.0461 0.0001 0.0208 0.0709 0.0003 -0.0001 -0.0269 15 FE 2pz -0.0340 0.0001 -0.0004 -0.4250 -0.0015 -0.4639 -0.7059 -0.0018 0.0017 1.0301 16 FE 2pz 0.0147 -0.0002 0.0001 0.4277 0.0092 2.3342 0.5375 -0.0023 -0.0055 -2.9988 17 FE 3d0 1.1941 -0.0070 0.0014 -0.0213 -0.0002 -0.0314 -0.0297 -0.0002 -0.0005 -0.1251 18 FE 3d0 0.4038 -0.0010 -0.0001 -0.0188 -0.0001 -0.0041 -0.0332 -0.0003 -0.0003 -0.1303 19 FE 3d0 0.0398 0.0004 -0.0001 0.0895 -0.0010 -0.3721 0.3512 0.0031 0.0023 1.4419 20 FE 3d1+ -0.0007 -0.3989 -1.1836 0.0002 0.0091 -0.0002 0.0004 -0.0449 0.0929 -0.0008 21 FE 3d1+ -0.0003 -0.1256 -0.3544 0.0001 -0.0332 0.0001 -0.0001 0.0430 0.0310 -0.0006 22 FE 3d1+ -0.0002 -0.0142 0.0995 -0.0007 0.2573 -0.0008 -0.0006 0.1906 -0.0995 0.0086 23 FE 3d2+ -0.0062 -1.1715 0.4223 -0.0001 0.0261 0.0002 -0.0003 0.0632 0.0467 -0.0003 24 FE 3d2+ -0.0030 -0.3580 0.1238 0.0000 0.0178 0.0000 0.0001 -0.0339 0.0515 -0.0006 25 FE 3d2+ -0.0003 0.0236 -0.1241 0.0000 -0.0868 0.0008 -0.0034 0.9303 -0.3969 0.0114 26 FE 4f0 -0.0025 0.0001 0.0002 -0.0009 0.0001 0.0007 -0.0015 0.0006 0.0005 0.0041 27 FE 4f1+ 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0004 0.0003 28 FE 4f2+ -0.0001 -0.0006 0.0008 0.0001 0.0000 -0.0003 0.0000 -0.0010 -0.0026 -0.0006 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0207 0.0002 0.0367 0.0148 -0.0043 -0.0218 0.0418 -0.0374 0.0454 -0.0002 31 H1 1s 0.0065 -0.0082 0.0632 -0.0614 -0.0756 0.0313 -0.1812 0.3691 -0.2475 -0.1101 32 H2 1s 0.0410 -0.0005 -0.0367 0.0295 0.0038 -0.0434 0.0827 0.0377 -0.0451 0.0002 33 H2 1s 0.0129 0.0082 -0.0636 -0.1234 0.0752 0.0616 -0.3587 -0.3737 0.2497 -0.2151 34 O1 1s 0.0062 -0.0147 0.0615 0.0399 -0.0384 -0.0391 0.0600 -0.0489 0.0332 -0.0269 35 O1 1s -0.0305 0.0305 -0.0990 -0.1262 0.2063 0.1223 -0.2232 0.0396 -0.0288 0.0451 36 O1 2px 0.0278 -0.0083 0.0790 -0.0266 0.0623 0.0225 -0.0312 0.1073 -0.1049 -0.0249 37 O1 2px 0.0386 -0.0117 0.0910 0.0025 0.1210 0.0504 0.0097 0.0708 -0.1465 -0.0066 38 O1 2px 0.0183 0.0007 0.0005 0.2490 0.4307 -0.1027 0.7374 -1.8654 1.3699 -0.0161 39 O23 1s 0.0124 0.0145 -0.0615 0.0795 0.0378 -0.0784 0.1190 0.0497 -0.0335 -0.0552 40 O23 1s -0.0616 -0.0302 0.0984 -0.2508 -0.2046 0.2463 -0.4451 -0.0426 0.0294 0.0930 41 O23 2px -0.0274 -0.1224 0.0069 0.0260 0.1080 -0.0227 0.0304 -0.0537 -0.1223 0.0242 42 O23 2px -0.0385 -0.1227 0.0054 -0.0032 0.0729 -0.0507 -0.0103 -0.0929 -0.1810 0.0059 43 O23 2px -0.0190 -0.0029 -0.1005 -0.2498 0.7497 0.0958 -0.7246 -0.3850 0.9585 0.0510 44 O23 2py -0.0477 0.0617 0.0872 0.0455 0.0089 -0.0389 0.0521 0.1548 -0.0495 0.0451 45 O23 2py -0.0667 0.0580 0.1014 -0.0052 0.0966 -0.0881 -0.0183 0.1345 -0.0630 0.0155 46 O23 2py -0.0320 0.0027 0.0578 -0.4304 0.0664 0.1706 -1.2533 -1.9427 1.0293 0.0318 47 N1 1s -0.0001 -0.0018 0.0193 -0.0607 0.0210 -0.0318 -0.0725 0.0036 0.0120 -0.0221 48 N1 2px -0.0029 -0.0033 -0.0594 0.0401 -0.1093 -0.0390 0.0848 -0.1930 -0.2627 -0.0487 49 N1 2px 0.0100 0.0267 -0.1171 -0.0040 -0.0160 -0.2095 0.1422 -0.9512 -0.6267 0.0073 50 N1 2py -0.0047 0.0234 -0.0983 0.0691 0.0412 -0.0684 0.1457 0.0936 0.2482 -0.0949 51 N1 2py 0.0175 0.0238 -0.1616 -0.0076 0.1733 -0.3629 0.2392 0.4758 0.6240 -0.0145 52 N1 2pz 0.0151 0.0093 -0.0833 0.0848 0.0124 0.1616 0.1511 -0.0970 -0.1194 0.3981 53 N1 2pz -0.0170 0.0248 -0.1337 0.0518 0.0874 0.1543 0.1619 -0.3012 -0.3380 1.0077 54 N2 1s -0.0002 0.0017 -0.0194 -0.0303 -0.0213 -0.0158 -0.0363 -0.0043 -0.0117 -0.0107 55 N2 2px 0.0020 0.0184 -0.1152 -0.0399 -0.0186 0.0395 -0.0840 -0.0171 0.0845 0.0572 56 N2 2px -0.0107 0.0339 -0.1991 0.0042 0.1443 0.2085 -0.1377 -0.0670 0.2290 0.0199 57 N2 2pz 0.0082 -0.0091 0.0835 0.0424 -0.0114 0.0812 0.0751 0.0984 0.1207 0.2011 58 N2 2pz -0.0082 -0.0247 0.1342 0.0260 -0.0867 0.0787 0.0793 0.3033 0.3410 0.5100 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0088 0.0053 0.0534 0.0585 0.1263 0.1499 0.1838 0.2123 0.2192 0.2881 1 FE 1s -0.0002 -0.0059 -0.0002 0.1766 0.0002 -0.0120 0.0194 -0.0001 0.0004 -0.0002 2 FE 1s -0.0003 0.0190 -0.0005 0.3484 0.0002 -0.0751 0.0307 -0.0002 0.0008 -0.0005 3 FE 1s -0.0004 -0.1394 -0.0005 0.6158 0.0014 0.1966 0.0982 0.0001 0.0010 -0.0005 4 FE 1s 0.0200 3.4582 -0.0033 -4.3476 -0.0214 -6.1564 1.4184 -0.0027 0.0010 0.0010 5 FE 1s -0.0003 -2.0447 -0.0017 3.3609 0.0077 1.9647 -0.9193 0.0004 -0.0028 0.0015 6 FE 1s -0.0040 0.0848 0.0014 -0.6090 0.0009 0.2890 0.2483 0.0003 0.0004 -0.0002 7 FE 2px -0.0099 0.0000 -0.0033 0.0000 -0.0277 0.0001 0.0000 0.0079 0.0008 0.0173 8 FE 2px -0.0724 0.0000 -0.0242 0.0002 -0.2031 0.0007 0.0002 0.0584 0.0057 0.1277 9 FE 2px -0.0256 0.0000 0.0102 0.0001 -0.1539 0.0004 0.0001 0.0537 0.0526 0.0817 10 FE 2px 0.5790 -0.0017 0.0411 -0.0015 2.4426 -0.0092 -0.0019 -0.8392 -1.1197 0.1160 11 FE 2px -2.0813 0.0025 -1.4597 -0.0037 0.0427 0.0032 -0.0004 0.0633 0.8239 -1.5199 12 FE 2pz 0.0001 0.0149 0.0000 0.0053 0.0001 0.0291 0.0021 0.0000 -0.0001 0.0001 13 FE 2pz 0.0009 0.1088 -0.0003 0.0387 0.0006 0.2141 0.0152 0.0000 -0.0007 0.0004 14 FE 2pz 0.0003 0.0047 -0.0001 0.0430 0.0005 0.1485 -0.0307 -0.0001 -0.0006 0.0004 15 FE 2pz -0.0145 -1.1665 0.0048 -1.0010 -0.0033 -0.4946 -0.8379 0.0009 0.0057 -0.0037 16 FE 2pz 0.0415 1.4698 -0.0054 0.4302 -0.0021 -0.5812 -0.0011 -0.0005 -0.0002 0.0002 17 FE 3d0 0.0018 -0.1024 0.0000 0.0493 -0.0001 -0.1070 0.1523 0.0004 0.0006 -0.0002 18 FE 3d0 0.0020 0.0097 -0.0001 -0.0810 -0.0003 -0.1164 0.2280 0.0003 0.0007 -0.0002 19 FE 3d0 -0.0223 -0.2657 0.0015 1.1420 -0.0006 1.2131 -4.3601 -0.0021 -0.0109 0.0012 20 FE 3d1+ -0.0402 -0.0002 -0.0168 -0.0004 -0.0706 0.0005 0.0001 -0.0641 0.0884 -0.0859 21 FE 3d1+ -0.0350 0.0000 -0.0264 -0.0003 0.0960 -0.0001 -0.0002 -0.1345 0.0615 -0.0727 22 FE 3d1+ 0.6467 0.0020 0.9366 0.0023 0.1034 -0.0016 -0.0015 2.0839 0.2916 1.4015 23 FE 3d2+ -0.0485 0.0003 -0.0382 0.0002 0.0390 0.0002 -0.0005 -0.1612 0.0357 0.0775 24 FE 3d2+ -0.0556 0.0000 -0.0682 0.0000 -0.0632 0.0002 0.0000 -0.1617 -0.0559 0.0493 25 FE 3d2+ 0.9034 0.0022 0.9854 0.0015 0.1984 -0.0007 -0.0002 3.2151 -0.4992 -2.0358 26 FE 4f0 -0.0007 -0.0019 0.0003 0.0037 0.0008 -0.0019 -0.0010 0.0001 0.0001 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0034 -0.0008 -0.0013 0.0000 0.0003 0.0009 0.0056 0.0020 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0027 -0.0038 -0.0054 29 FE 4f3+ 0.0006 0.0020 -0.0001 0.0007 -0.0006 -0.0061 0.0020 -0.0008 0.0003 0.0004 30 H1 1s -0.0090 0.0718 0.0397 -0.0615 0.0148 0.0795 -0.0403 -0.0087 0.1758 -0.0225 31 H1 1s -0.1667 0.2187 0.0712 -0.4569 0.2336 0.8719 -0.1892 0.1801 2.3446 -0.7443 32 H2 1s 0.0091 0.1432 -0.0395 -0.1228 -0.0146 0.1580 -0.0798 0.0087 -0.1759 0.0227 33 H2 1s 0.1723 0.4289 -0.0685 -0.9117 -0.2286 1.7327 -0.3701 -0.1782 -2.3425 0.7422 34 O1 1s 0.0438 0.0216 0.0321 -0.0724 0.0512 0.0726 0.0252 -0.0221 0.0360 -0.0768 35 O1 1s -0.0972 -0.0527 -0.1085 0.2744 -0.5601 -0.6326 -0.0720 0.0693 -0.3377 1.1290 36 O1 2px 0.0157 -0.0837 -0.0708 -0.0643 0.0258 0.0157 0.0242 -0.0606 -0.2230 0.0486 37 O1 2px 0.0515 -0.1830 -0.1667 -0.0098 0.1003 -0.0005 -0.0389 -0.2285 -0.7200 0.0144 38 O1 2px 0.7266 0.8491 0.7465 0.4179 -0.4048 -1.3230 -0.3175 -0.5735 -2.0490 2.1243 39 O23 1s -0.0425 0.0435 -0.0319 -0.1446 -0.0504 0.1448 0.0505 0.0220 -0.0366 0.0770 40 O23 1s 0.0951 -0.1048 0.1074 0.5474 0.5556 -1.2670 -0.1468 -0.0701 0.3411 -1.1319 41 O23 2px -0.1279 0.0835 -0.1545 0.0643 -0.0167 -0.0165 -0.0238 0.2093 -0.1024 0.0809 42 O23 2px -0.1967 0.1824 -0.3269 0.0096 0.0600 -0.0019 0.0396 0.5428 -0.2900 0.0579 43 O23 2px 2.4096 -0.8555 3.0031 -0.4080 -1.0950 1.3162 0.3227 1.3872 -1.7429 1.1471 44 O23 2py 0.0908 0.1444 0.0073 0.1114 0.0390 -0.0281 -0.0411 -0.1903 -0.1962 0.0082 45 O23 2py 0.1732 0.3155 -0.0043 0.0173 0.0807 -0.0025 0.0695 -0.5766 -0.6598 -0.0193 46 O23 2py -0.5537 -1.4850 -0.8627 -0.7204 0.1794 2.2794 0.5553 -1.4589 -1.3533 1.7891 47 N1 1s -0.0176 0.1047 -0.0272 0.0753 -0.0624 0.0354 0.0370 0.0084 -0.0066 -0.0731 48 N1 2px 0.3686 -0.0800 -0.1527 -0.1167 -0.1636 -0.0377 -0.0728 -0.1386 0.1072 0.0299 49 N1 2px 1.0237 -0.2364 -0.7909 -0.4099 -0.6327 -0.3377 -0.9914 -1.8660 0.6748 0.9926 50 N1 2py 0.0232 -0.1382 -0.0564 -0.2026 0.1175 -0.0671 -0.1261 0.0990 -0.0773 -0.0975 51 N1 2py 0.3156 -0.4060 0.1538 -0.7107 1.2339 -0.5947 -1.7185 1.3306 -0.3572 -0.0408 52 N1 2pz -0.0967 -0.0402 0.2300 -0.2175 -0.0288 -0.0031 0.2856 -0.0572 -0.1004 -0.1409 53 N1 2pz -0.2972 -0.2567 0.8711 -1.3484 0.4172 -0.6479 2.4067 -0.7468 -0.3172 0.0840 54 N2 1s 0.0182 0.0524 0.0268 0.0377 0.0627 0.0173 0.0183 -0.0084 0.0064 0.0731 55 N2 2px 0.2027 0.0790 -0.1258 0.1166 0.0207 0.0384 0.0727 0.0168 -0.0129 -0.0700 56 N2 2px 0.7860 0.2330 -0.2651 0.4093 0.7602 0.3378 0.9893 0.2204 0.0295 0.4621 57 N2 2pz 0.0887 -0.0206 -0.2291 -0.1091 0.0293 -0.0014 0.1424 0.0571 0.1006 0.1413 58 N2 2pz 0.2783 -0.1302 -0.8673 -0.6752 -0.4167 -0.3210 1.2025 0.7482 0.3251 -0.0845 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3433 0.6521 0.7817 0.8318 0.9135 1.1560 1.1949 1.2352 1.2769 1 FE 1s 0.1212 0.0432 0.0000 0.0031 -0.0003 0.0001 -0.0131 0.0001 0.0001 2 FE 1s 0.2348 0.1827 0.0000 0.0717 -0.0008 0.0000 -0.0313 0.0002 0.0006 3 FE 1s 0.4877 -0.2405 0.0001 -0.2654 0.0002 0.0005 -0.0555 -0.0002 -0.0011 4 FE 1s -3.5713 2.3353 -0.0029 -0.0287 0.0004 -0.0063 1.8820 0.0044 0.0042 5 FE 1s -0.2374 -0.4371 0.0006 -0.0083 0.0003 -0.0012 0.4521 -0.0009 -0.0055 6 FE 1s 0.3078 -0.2151 0.0002 -0.0022 -0.0001 0.0008 -0.2445 0.0001 0.0016 7 FE 2px 0.0000 0.0000 -0.0274 0.0000 -0.0132 -0.0120 0.0000 -0.0148 0.0037 8 FE 2px 0.0002 -0.0002 -0.2067 0.0002 -0.0999 -0.0921 0.0002 -0.1139 0.0288 9 FE 2px -0.0001 0.0001 0.1258 -0.0001 0.0477 0.0951 -0.0001 0.0866 -0.0094 10 FE 2px 0.0036 -0.0004 -0.0824 -0.0001 0.0959 -0.8551 0.0000 0.0261 0.3499 11 FE 2px -0.0029 0.0008 0.6330 -0.0003 0.6121 0.4819 -0.0018 0.2930 -0.7133 12 FE 2pz -0.0186 0.0384 0.0000 -0.0023 0.0000 0.0000 -0.0056 0.0000 0.0000 13 FE 2pz -0.1374 0.2880 -0.0004 -0.0175 0.0000 0.0001 -0.0437 0.0000 0.0000 14 FE 2pz -0.1868 -0.1357 0.0003 0.1222 0.0000 0.0000 0.0438 0.0000 0.0002 15 FE 2pz 2.6462 -0.0894 0.0005 -0.0853 -0.0003 0.0025 -0.9286 -0.0012 -0.0005 16 FE 2pz -0.3272 -0.5003 -0.0003 -0.7590 0.0006 -0.0003 0.1090 -0.0021 -0.0063 17 FE 3d0 0.0294 -0.2359 0.0010 0.8552 0.0001 -0.0007 0.1064 -0.0001 -0.0009 18 FE 3d0 0.1652 0.3668 -0.0019 -1.5555 0.0010 0.0004 -0.1252 0.0002 0.0015 19 FE 3d0 -1.8659 -0.6532 0.0023 2.0338 -0.0012 0.0009 -0.2335 -0.0037 -0.0053 20 FE 3d1+ -0.0006 0.0002 0.3249 -0.0005 -0.4677 -0.5423 -0.0027 0.0406 -0.2031 21 FE 3d1+ -0.0001 -0.0007 -0.9844 0.0014 0.8316 1.2844 0.0057 -0.0758 0.4154 22 FE 3d1+ -0.0003 0.0010 1.0540 -0.0015 -0.7683 -0.1999 -0.0022 0.4903 -0.2151 23 FE 3d2+ 0.0002 0.0004 0.0494 -0.0013 -0.6387 0.4921 0.0025 0.1130 0.1694 24 FE 3d2+ 0.0002 0.0002 0.1673 0.0003 1.4387 -1.1411 -0.0058 -0.2531 -0.4096 25 FE 3d2+ -0.0025 -0.0006 -0.6071 -0.0005 -2.0338 0.6581 0.0039 0.7463 0.2331 26 FE 4f0 0.0067 -0.0047 0.0005 0.0111 0.0002 0.0005 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0003 0.0000 0.0040 -0.0001 -0.0030 0.0030 -0.0002 0.0000 -0.0068 28 FE 4f2+ 0.0003 0.0000 -0.0007 -0.0001 -0.0034 -0.0075 0.0001 -0.0059 0.0018 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0278 0.0842 0.1702 -0.0890 0.0351 -0.4704 0.7699 0.0858 0.7255 31 H1 1s 1.4232 -0.3434 -0.1309 0.1202 0.2166 1.2463 -1.3837 -0.0734 -1.5099 32 H2 1s 0.0566 0.1679 -0.1705 -0.1772 -0.0346 0.4631 1.5340 -0.0826 -0.7328 33 H2 1s 2.8655 -0.6882 0.1327 0.2400 -0.2179 -1.2330 -2.7510 0.0672 1.5150 34 O1 1s -0.0312 -0.0128 0.0170 0.0121 -0.0008 -0.1759 0.0195 -0.0145 0.0248 35 O1 1s -0.0367 -0.0380 0.2499 -0.1185 0.0800 -0.0776 0.2216 -0.0100 0.3278 36 O1 2px -0.2457 0.0924 0.0803 -0.0406 -0.0652 0.0012 -0.2590 0.0572 -0.3712 37 O1 2px -0.7182 0.0380 0.1108 0.1003 0.0160 -0.5164 0.2328 -0.1386 0.2642 38 O1 2px -1.4278 0.2741 -0.0124 0.1303 -0.0571 -1.1076 0.7962 -0.1158 1.0563 39 O23 1s -0.0617 -0.0257 -0.0170 0.0242 0.0007 0.1755 0.0404 0.0146 -0.0242 40 O23 1s -0.0792 -0.0765 -0.2500 -0.2371 -0.0794 0.0746 0.4388 0.0106 -0.3304 41 O23 2px 0.2463 -0.0923 -0.2229 0.0406 0.2205 -0.0225 0.2552 0.0438 -0.1530 42 O23 2px 0.7217 -0.0383 0.3378 -0.1008 -0.1990 -0.1605 -0.2306 0.0293 0.0851 43 O23 2px 1.4372 -0.2753 -0.6456 -0.1305 -1.4759 -0.5282 -0.7897 0.0118 0.8927 44 O23 2py 0.4264 -0.1594 0.2219 0.0695 -0.2023 0.0114 0.4426 0.0420 -0.3409 45 O23 2py 1.2505 -0.0668 -0.0665 -0.1735 0.1333 -0.5017 -0.4001 -0.1780 0.2508 46 O23 2py 2.4890 -0.4754 0.3594 -0.2257 0.7858 -0.9650 -1.3740 -0.1431 0.7111 47 N1 1s -0.0279 0.1296 -0.1244 0.0433 -0.0483 -0.0189 -0.0025 -0.0128 0.0124 48 N1 2px -0.0924 -0.5735 0.0402 -0.1481 0.2395 0.0294 -0.0378 1.2814 -0.8125 49 N1 2px 0.0375 0.5028 -0.7940 0.3850 0.2601 0.0365 -0.1161 -1.2238 0.7262 50 N1 2py -0.1599 -0.9927 0.7043 -0.2575 0.1441 0.3725 -0.0593 -1.0384 0.0629 51 N1 2py 0.0643 0.8714 -0.7630 0.6653 -0.7140 -0.0862 -0.2034 0.8600 0.2431 52 N1 2pz -0.0802 -0.5053 0.4035 -0.2480 0.2063 0.2576 0.2242 0.5600 0.4850 53 N1 2pz 0.8020 1.4686 -0.8167 -0.0498 -0.1644 -0.1436 -0.0034 -0.5151 -0.1332 54 N2 1s -0.0138 0.0650 0.1242 0.0216 0.0483 0.0189 -0.0013 0.0129 -0.0121 55 N2 2px 0.0923 0.5744 0.6287 0.1480 0.2445 0.3364 0.0368 -0.2609 -0.3586 56 N2 2px -0.0363 -0.5048 -1.0574 -0.3830 -0.4871 -0.0574 0.1187 0.1358 0.5777 57 N2 2pz -0.0401 -0.2532 -0.4031 -0.1238 -0.2063 -0.2585 0.1108 -0.5641 -0.4983 58 N2 2pz 0.3994 0.7354 0.8146 -0.0260 0.1641 0.1436 -0.0031 0.5220 0.1504 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1153 -1.5340 -0.9064 -0.7960 -0.7474 -0.7159 -1.0409 -0.9861 -0.1547 -0.0705 1 FE 2py -0.1580 -0.0090 0.0130 -0.0115 -0.0047 0.0000 -0.0007 0.0025 0.0055 -0.0048 2 FE 2py -1.0480 -0.0633 0.0931 -0.0823 -0.0333 0.0001 -0.0050 0.0185 0.0402 -0.0347 3 FE 2py -0.5505 -0.0195 0.0317 -0.0650 -0.0498 0.0005 -0.0047 -0.0119 -0.0188 -0.0268 4 FE 2py -0.0050 0.0472 -0.0755 0.1090 0.0618 -0.0010 0.0188 0.0046 0.5453 1.0346 5 FE 2py -0.0002 -0.0026 -0.0070 0.2205 0.2149 -0.0028 0.0156 0.0691 -1.8999 -1.4304 6 FE 3d2- -0.0011 -0.0201 0.0431 0.0889 -0.0336 0.0011 -1.2016 -0.4098 -0.0224 0.0557 7 FE 3d2- -0.0004 -0.0175 0.0183 0.0849 -0.0104 0.0008 -0.3200 -0.1027 -0.0159 -0.0379 8 FE 3d2- 0.0012 -0.0076 0.0444 0.1732 0.1466 -0.0019 0.0361 0.1092 0.0886 0.9293 9 FE 3d1- -0.0013 -0.0316 0.1215 0.0499 0.0795 -0.0014 0.3902 -1.2132 0.0089 0.0391 10 FE 3d1- -0.0006 -0.0306 0.0644 0.0661 0.0914 -0.0014 0.1068 -0.3096 -0.0335 -0.0466 11 FE 3d1- -0.0016 0.0009 0.0281 0.1429 0.1468 -0.0020 0.0071 0.0937 0.2562 -0.1890 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0003 -0.0034 0.0000 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0014 0.0037 -0.0001 -0.0009 -0.0009 0.0000 -0.0009 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0003 -0.0004 -0.0002 0.0012 15 H2 1s -0.0002 -0.1729 -0.3296 -0.0201 0.0716 -0.0014 -0.0013 -0.0580 0.0070 -0.0656 16 H2 1s -0.0013 -0.0214 -0.1376 -0.1602 -0.0918 0.0006 -0.0176 -0.0960 0.1304 0.6404 17 O1 2py -0.0007 0.0037 -0.0707 0.2851 -0.3782 -0.3472 0.0724 -0.0215 0.0511 0.0721 18 O1 2py -0.0016 0.0011 -0.0543 0.2243 -0.3267 -0.2930 0.0709 -0.0260 0.0081 0.0858 19 O1 2py -0.0002 0.0008 -0.0106 -0.0955 -0.1876 -0.0825 -0.0055 -0.0583 0.3544 -0.3690 20 O23 1s -0.0066 0.6250 -0.0967 -0.0504 0.0170 -0.0008 -0.0247 -0.0992 0.0662 -0.0863 21 O23 1s 0.0102 -0.7348 0.1716 -0.0148 -0.1758 0.0029 0.0497 0.1493 -0.3566 0.0725 22 O23 2px 0.0038 0.0250 0.4042 -0.2099 0.2448 -0.6258 -0.0549 0.0848 0.0093 -0.1541 23 O23 2px 0.0031 0.0037 0.3335 -0.1917 0.1893 -0.5278 -0.0518 0.0957 0.0973 -0.1342 24 O23 2px 0.0001 0.0108 0.0628 -0.0073 0.0680 -0.1501 0.0033 0.0478 0.0667 1.9347 25 O23 2py 0.0053 0.0505 0.5612 0.1921 -0.2886 0.3641 0.0492 0.1039 0.1179 -0.1232 26 O23 2py 0.0018 0.0088 0.4704 0.1040 -0.2876 0.3071 0.0517 0.1139 0.1844 -0.0613 27 O23 2py -0.0001 0.0198 0.0891 -0.2073 -0.2472 0.0893 -0.0052 -0.0336 0.8263 2.6171 28 N1 1s -0.0028 -0.0014 0.0100 0.1480 0.1265 -0.0016 0.0035 0.0319 0.0368 -0.0065 29 N1 2px 0.0019 0.0003 -0.0234 -0.3771 -0.3221 -0.0007 -0.0217 -0.0943 0.0418 -0.0936 30 N1 2px 0.0014 0.0041 -0.0306 -0.3965 -0.3230 0.0066 -0.0256 -0.1450 0.1751 -0.4757 31 N1 2py 0.0031 0.0018 -0.0411 -0.6464 -0.5459 0.0095 -0.0251 -0.1650 -0.0613 0.0848 32 N1 2py 0.0047 -0.0095 -0.0352 -0.7967 -0.6686 0.0066 -0.0528 -0.2738 0.1867 0.3998 33 N1 2pz 0.0027 0.0005 -0.0308 -0.5445 -0.4461 0.0055 -0.0182 -0.1373 0.0200 0.1675 34 N1 2pz 0.0032 -0.0011 -0.0376 -0.5750 -0.5155 0.0066 -0.0405 -0.2089 0.1505 0.5175 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0028 0.0062 -0.0009 -0.0671 0.1239 36 N2 2py 0.0013 -0.0083 0.0090 -0.0554 -0.0550 0.0023 -0.0043 -0.0114 -0.0588 0.6131 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0408 -0.0089 -0.0016 0.0535 0.0730 0.1262 0.2112 0.2193 0.2879 0.7806 1 FE 2py -0.0018 -0.0099 0.0002 -0.0032 0.0000 0.0276 0.0078 -0.0011 0.0173 0.0271 2 FE 2py -0.0131 -0.0721 0.0012 -0.0238 0.0000 0.2026 0.0576 -0.0079 0.1280 0.2042 3 FE 2py -0.0146 -0.0252 0.0004 0.0105 0.0001 0.1537 0.0507 -0.0546 0.0824 -0.1244 4 FE 2py -0.1331 0.5790 -0.0092 0.0386 -0.0007 -2.4471 -0.7810 1.1546 0.1053 0.0787 5 FE 2py 0.7415 -2.0973 0.0286 -1.4546 -0.0060 -0.0320 0.0299 -0.8280 -1.5201 -0.6207 6 FE 3d2- 0.0423 0.0426 -0.0007 0.0343 0.0001 0.0362 0.1496 0.0257 -0.0711 0.0542 7 FE 3d2- 0.0492 0.0518 -0.0008 0.0653 0.0003 -0.0649 0.1481 -0.0662 -0.0448 0.1485 8 FE 3d2- -0.4151 -0.9061 0.0140 -0.9846 -0.0048 0.1961 -3.2302 -0.3237 2.0277 -0.5767 9 FE 3d1- -0.0826 -0.0354 0.0006 -0.0151 0.0000 0.0663 -0.0623 -0.0779 -0.0782 -0.3202 10 FE 3d1- -0.0247 -0.0321 0.0004 -0.0254 -0.0001 -0.0995 -0.1316 -0.0488 -0.0670 1.0079 11 FE 3d1- 0.1111 0.6510 -0.0093 0.9360 0.0046 -0.1040 2.0563 -0.4008 1.4039 -1.0723 12 FE 4f3- -0.0006 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0023 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0015 0.0000 0.0019 -0.0001 -0.0063 0.0017 -0.0040 15 H2 1s 0.0797 0.0149 -0.0003 -0.0683 -0.0003 0.0242 0.0308 0.3038 0.0394 0.2946 16 H2 1s -0.4222 0.2996 -0.0039 -0.1170 -0.0011 0.3863 -0.1047 4.0759 1.2798 -0.2411 17 O1 2py 0.0478 -0.0911 -0.0657 -0.0786 0.0666 0.0197 0.1617 -0.0126 0.0388 0.1787 18 O1 2py 0.0725 -0.1505 -0.1420 -0.1612 0.2037 -0.0063 0.4361 -0.0671 0.0358 -0.1892 19 O1 2py -0.1605 1.3853 0.6396 1.7527 -1.3047 0.5956 1.1312 0.4207 0.0609 0.4108 20 O23 1s 0.0579 -0.0756 0.0011 -0.0551 -0.0002 0.0870 0.0409 0.0622 0.1344 0.0314 21 O23 1s -0.0506 0.1669 -0.0031 0.1855 0.0007 -0.9617 -0.1464 -0.5890 -1.9608 0.4309 22 O23 2px 0.0485 0.0880 -0.1170 0.0059 0.1158 -0.0389 -0.1824 0.2048 0.0062 -0.2261 23 O23 2px 0.0635 0.1675 -0.2519 -0.0068 0.3542 -0.0816 -0.5437 0.6892 -0.0231 0.0634 24 O23 2px -1.0380 -0.5283 1.1490 -0.8529 -2.2782 -0.1826 -1.3861 1.4364 1.7834 -0.3491 25 O23 2py 0.1794 -0.0233 0.0670 -0.1452 -0.0677 -0.0283 0.0069 0.3298 0.0883 -0.0354 26 O23 2py 0.2547 0.0016 0.1437 -0.3297 -0.2064 -0.1547 -0.0684 1.0594 0.0317 -0.2670 27 O23 2py -2.1158 1.7982 -0.6816 1.9961 1.3213 0.8767 -0.1417 3.3312 3.2108 0.2151 28 N1 1s -0.0214 -0.0311 0.0005 -0.0463 -0.0002 0.1090 0.0156 0.0104 -0.1266 0.2137 29 N1 2px -0.2465 0.0305 0.3526 -0.0579 0.3095 -0.1192 0.1036 0.0723 -0.0970 -0.6982 30 N1 2px -0.6130 0.3414 1.0203 0.1468 1.2909 -1.2420 1.3471 0.2850 -0.0383 0.7511 31 N1 2py -0.0186 0.3906 -0.2098 -0.2191 -0.1798 0.0255 -0.0252 -0.0158 -0.0812 -0.8419 32 N1 2py -0.0757 1.3794 -0.6129 -0.6193 -0.7474 -0.8058 -0.3453 -0.2434 0.9498 1.6682 33 N1 2pz 0.2085 -0.1586 0.0023 0.3976 0.0013 0.0487 -0.0905 0.1792 -0.2432 -0.6896 34 N1 2pz 0.5875 -0.4954 0.0073 1.5041 0.0053 -0.7276 -1.2679 0.6238 0.1440 1.4095 35 N2 2py 0.2051 0.1778 0.2014 -0.0620 0.1784 0.1157 -0.1024 -0.0705 0.0433 0.1840 36 N2 2py 0.4957 0.4195 0.5861 -0.4472 0.7417 0.6715 -1.3392 -0.3680 0.5077 0.1833 Orbital 21 22 23 24 25 26 Energy 0.9080 1.1522 1.2350 1.2652 1.2769 1.2930 1 FE 2py 0.0137 -0.0122 -0.0148 0.0000 0.0035 0.0001 2 FE 2py 0.1035 -0.0938 -0.1137 0.0003 0.0271 0.0005 3 FE 2py -0.0497 0.0967 0.0862 -0.0009 -0.0082 0.0000 4 FE 2py -0.0937 -0.8536 0.0287 0.0037 0.3572 0.0014 5 FE 2py -0.6245 0.4743 0.2956 -0.0034 -0.7187 -0.0058 6 FE 3d2- -0.6149 -0.4797 -0.1078 -0.0011 -0.1602 -0.0007 7 FE 3d2- 1.4503 1.1539 0.2494 0.0025 0.4022 0.0022 8 FE 3d2- -2.0567 -0.6744 -0.7435 0.0085 -0.2392 -0.0059 9 FE 3d1- 0.4435 -0.5266 0.0396 0.0023 -0.1911 -0.0035 10 FE 3d1- -0.8231 1.2961 -0.0786 -0.0071 0.4064 0.0086 11 FE 3d1- 0.7607 -0.2020 0.4894 -0.0035 -0.2110 -0.0030 12 FE 4f3- 0.0000 -0.0005 0.0002 -0.0188 0.0003 0.0012 13 FE 4f2- -0.0035 0.0077 0.0059 0.0004 -0.0016 0.0002 14 FE 4f1- 0.0024 0.0026 -0.0001 -0.0001 -0.0066 0.0000 15 H2 1s 0.0657 0.7848 -0.1457 0.0036 -1.2804 -0.0145 16 H2 1s 0.3785 -2.1001 0.1255 -0.0013 2.6557 0.0290 17 O1 2py -0.1662 -0.0157 0.0122 0.5640 0.0239 -0.1862 18 O1 2py 0.1315 0.0667 0.0619 -0.7567 -0.0319 0.2315 19 O1 2py 0.9780 0.0224 0.0495 0.5930 0.2467 0.0734 20 O23 1s -0.0012 0.3053 0.0243 -0.0020 -0.0453 0.0006 21 O23 1s 0.1441 0.1199 0.0187 0.0010 -0.5724 -0.0057 22 O23 2px 0.1988 0.0072 0.0423 0.9560 -0.3348 -0.3143 23 O23 2px -0.1262 -0.5051 -0.1763 -1.2733 0.2457 0.3847 24 O23 2px -0.7971 -0.9611 -0.1370 1.0197 0.7192 0.1313 25 O23 2py 0.0135 -0.0191 0.0908 -0.5515 -0.5494 0.1732 26 O23 2py 0.0423 -0.7412 -0.1718 0.7412 0.3839 -0.2186 27 O23 2py 0.5772 -1.6202 -0.1531 -0.5857 1.7340 -0.0541 28 N1 1s 0.0870 -0.0336 -0.0225 -0.0004 0.0214 0.0005 29 N1 2px -0.1574 0.3763 -1.0323 0.4415 0.0411 1.3348 30 N1 2px 0.7295 -0.0792 0.8533 -0.4587 0.2618 -1.0549 31 N1 2py -0.4188 0.4648 0.0840 -0.2475 -0.7391 -0.7719 32 N1 2py 0.5857 -0.0586 -0.2340 0.2540 1.0044 0.6188 33 N1 2pz -0.3668 0.4576 0.9665 -0.0055 0.8507 -0.0015 34 N1 2pz 0.3029 -0.2470 -0.8938 0.0079 -0.2459 0.0041 35 N2 2py -0.0734 -0.0936 0.9490 0.2492 -0.4221 0.7623 36 N2 2py -0.3387 0.0395 -0.8674 -0.2549 0.2886 -0.6084 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6832 -3.1119 -3.1149 -0.8758 -0.7867 -0.7782 -0.7521 -0.9689 -1.0411 -1.0129 1 FE 1s -0.6132 -0.0013 0.0001 -0.0965 0.0001 -0.0002 -0.0177 -0.0004 0.0003 0.0076 2 FE 1s -1.0876 -0.0006 0.0001 -0.2034 0.0002 -0.0003 -0.0391 -0.0010 0.0007 0.0132 3 FE 1s -0.7207 -0.0086 0.0000 -0.1920 0.0001 -0.0005 -0.0390 -0.0005 0.0001 0.0337 4 FE 1s -0.0270 0.0218 0.0005 0.1408 0.0040 0.0023 0.5344 0.0050 -0.0010 -0.1789 5 FE 1s 0.0266 0.0210 0.0009 0.2225 -0.0098 -0.0022 -1.2020 -0.0045 0.0006 0.0927 6 FE 1s 0.0003 0.0054 0.0001 -0.0997 0.0009 -0.0001 0.0761 0.0001 0.0000 -0.0089 7 FE 2px 0.0000 -0.0004 -0.1580 -0.0001 -0.0179 -0.0083 0.0001 0.0028 -0.0005 0.0000 8 FE 2px -0.0001 -0.0027 -1.0480 -0.0004 -0.1282 -0.0594 0.0010 0.0207 -0.0035 0.0002 9 FE 2px 0.0000 -0.0015 -0.5518 0.0000 -0.0494 -0.0582 0.0004 -0.0093 -0.0034 -0.0001 10 FE 2px 0.0000 0.0004 -0.0008 0.0010 0.2016 -0.0612 -0.0006 -0.1007 0.0034 -0.0009 11 FE 2px 0.0000 0.0000 0.0013 -0.0002 0.0905 0.4260 -0.0015 0.1114 0.0095 0.0007 12 FE 2pz -0.0001 0.1579 -0.0004 -0.0047 0.0001 0.0000 0.0144 0.0000 0.0000 0.0007 13 FE 2pz -0.0008 1.0474 -0.0028 -0.0337 0.0010 0.0001 0.1028 -0.0001 -0.0001 0.0042 14 FE 2pz -0.0011 0.5548 -0.0014 -0.0652 0.0011 0.0001 0.0964 0.0002 0.0000 -0.0070 15 FE 2pz 0.0052 -0.0205 -0.0007 0.3735 -0.0068 -0.0007 -0.6512 -0.0026 0.0002 0.1587 16 FE 2pz -0.0058 -0.0101 -0.0002 0.2310 -0.0009 0.0005 -0.0261 0.0005 -0.0002 0.0081 17 FE 3d0 -0.0016 0.0003 0.0000 -0.0385 -0.0001 -0.0013 -0.1009 0.0116 0.0013 -1.2649 18 FE 3d0 -0.0016 0.0058 0.0001 -0.0289 0.0001 -0.0005 -0.0286 0.0033 0.0010 -0.3871 19 FE 3d0 -0.0041 0.0129 0.0002 -0.3186 0.0047 0.0003 0.5019 0.0014 0.0001 -0.0757 20 FE 3d1+ -0.0001 0.0000 -0.0024 -0.0008 -0.0972 0.1342 0.0001 -0.9857 -0.7886 -0.0102 21 FE 3d1+ 0.0000 -0.0001 -0.0022 -0.0003 -0.0438 0.1325 -0.0001 -0.2630 -0.2353 -0.0026 22 FE 3d1+ 0.0000 -0.0002 -0.0026 -0.0012 0.0084 0.4330 -0.0012 0.2148 0.0260 0.0019 23 FE 3d2+ 0.0000 0.0000 0.0010 0.0003 0.1240 -0.1047 -0.0017 0.7926 -0.9742 0.0058 24 FE 3d2+ -0.0007 0.0001 0.0003 -0.0010 0.0595 -0.0968 -0.0008 0.2015 -0.2804 0.0023 25 FE 3d2+ 0.0002 0.0001 0.0022 -0.0003 0.0617 0.0267 -0.0004 -0.0261 0.0160 0.0000 26 FE 4f0 0.0002 0.0004 0.0000 0.0013 0.0001 0.0012 0.0036 0.0002 0.0001 -0.0008 27 FE 4f1+ 0.0000 0.0001 -0.0010 -0.0005 -0.0009 0.0005 0.0004 0.0002 -0.0002 0.0000 28 FE 4f2+ 0.0000 0.0003 0.0004 0.0007 -0.0029 -0.0006 -0.0005 0.0008 -0.0004 0.0001 29 FE 4f3+ 0.0001 -0.0004 -0.0004 0.0012 0.0001 0.0000 0.0034 0.0000 0.0000 -0.0007 30 O1 2pz -0.0007 -0.0023 -0.0039 0.1741 0.4536 -0.0926 0.2675 -0.1165 0.0267 -0.0519 31 O1 2pz 0.0001 -0.0021 -0.0039 0.1424 0.3786 -0.0389 0.2178 -0.1122 0.0259 -0.0450 32 O1 2pz -0.0017 0.0023 -0.0008 -0.1769 0.0231 -0.2080 0.3542 -0.0797 -0.0092 -0.0419 33 O23 2pz -0.0015 -0.0045 0.0039 0.3442 -0.4481 0.0941 0.5458 0.1178 -0.0273 -0.1014 34 O23 2pz 0.0000 -0.0038 0.0036 0.2813 -0.3745 0.0398 0.4455 0.1129 -0.0264 -0.0877 35 O23 2pz -0.0034 0.0047 0.0007 -0.3555 -0.0128 0.2084 0.7076 0.0819 0.0093 -0.0818 36 N1 1s -0.0021 0.0027 -0.0015 0.1150 0.0173 0.1122 -0.1008 0.0231 0.0016 0.0081 37 N1 2px -0.0001 -0.0019 0.0008 -0.2801 -0.0324 -0.2716 0.2498 -0.0673 -0.0142 -0.0171 38 N1 2px 0.0005 -0.0012 0.0019 -0.2691 -0.1236 -0.5066 0.2718 -0.1631 -0.0126 -0.0270 39 N1 2py -0.0002 -0.0033 0.0018 -0.4849 -0.0855 -0.4841 0.4327 -0.1130 -0.0002 -0.0297 40 N1 2py 0.0009 -0.0022 0.0024 -0.4662 -0.0530 -0.4499 0.4682 -0.1459 -0.0097 -0.0457 41 N1 2pz -0.0002 -0.0025 0.0014 -0.3941 -0.0687 -0.3974 0.3360 -0.0924 -0.0106 -0.0367 42 N1 2pz 0.0017 -0.0053 0.0019 -0.4248 -0.0677 -0.4798 0.4247 -0.1609 -0.0131 -0.0292 43 N2 1s -0.0010 0.0013 0.0015 0.0576 -0.0191 -0.1122 -0.0499 -0.0232 -0.0017 0.0039 44 N2 2px 0.0002 0.0019 0.0020 0.2806 -0.0987 -0.5550 -0.2474 -0.1323 -0.0072 0.0160 45 N2 2px -0.0003 0.0013 0.0031 0.2702 -0.1165 -0.6437 -0.2679 -0.2095 -0.0147 0.0244 46 N2 2pz -0.0002 -0.0012 -0.0014 -0.1973 0.0744 0.3972 0.1662 0.0930 0.0107 -0.0176 47 N2 2pz 0.0008 -0.0028 -0.0020 -0.2133 0.0747 0.4799 0.2102 0.1618 0.0131 -0.0129 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1790 -0.1374 -0.1042 -0.0340 -0.0264 -0.0007 -0.0008 0.0706 0.0837 0.1358 1 FE 1s -0.0146 0.0000 -0.0095 0.0000 -0.0048 0.0252 0.0164 0.1691 0.0003 -0.0001 2 FE 1s -0.0293 0.0000 -0.0167 0.0002 0.0040 0.0562 0.0367 0.3239 0.0005 -0.0002 3 FE 1s -0.0470 0.0000 -0.0424 -0.0008 -0.0685 0.0659 0.0427 0.6325 0.0011 -0.0004 4 FE 1s 0.4169 -0.0003 0.5152 0.0116 0.9500 0.5482 0.3634 -4.5071 -0.0085 0.0016 5 FE 1s -6.6574 -0.0007 -7.8362 0.0705 5.6291 -11.2415 -7.3454 0.9696 0.0191 -0.0489 6 FE 1s 0.9355 0.0015 -8.2492 0.0410 3.2760 -3.8055 -2.4876 0.2417 0.0012 -0.0025 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0016 0.0024 0.0000 -0.0141 -0.0222 8 FE 2px 0.0000 -0.0183 0.0000 -0.0075 0.0000 -0.0114 0.0175 0.0002 -0.1030 -0.1632 9 FE 2px 0.0000 -0.0127 0.0000 -0.0322 0.0004 0.0162 -0.0248 0.0002 -0.0979 -0.1005 10 FE 2px 0.0000 0.1928 0.0001 0.6262 -0.0079 -0.3498 0.5349 -0.0047 2.3744 1.6639 11 FE 2px 0.0006 4.1450 0.0015 2.3628 -0.0295 -1.1124 1.6980 -0.0003 0.8688 -2.5118 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0002 0.0086 0.0056 0.0121 0.0000 0.0000 13 FE 2pz -0.0356 0.0000 -0.0221 0.0001 -0.0018 0.0630 0.0412 0.0888 0.0001 -0.0001 14 FE 2pz 0.0224 0.0000 0.0171 -0.0001 -0.0117 -0.0686 -0.0449 0.0335 0.0002 0.0000 15 FE 2pz -0.3291 0.0003 -0.2406 -0.0006 0.0226 1.1883 0.7757 -1.4475 -0.0043 0.0031 16 FE 2pz 3.2927 -0.0007 5.1330 -0.0381 -3.0744 6.7062 4.3851 -0.3391 -0.0056 0.0117 17 FE 3d0 -0.0341 0.0001 -0.0386 -0.0012 -0.0789 0.0556 0.0362 -0.0226 0.0000 0.0000 18 FE 3d0 0.0032 0.0000 -0.0063 -0.0005 -0.0424 -0.0137 -0.0090 -0.0180 0.0000 -0.0001 19 FE 3d0 0.5508 -0.0001 0.4677 -0.0048 -0.4050 -1.8932 -1.2375 0.9460 0.0021 0.0016 20 FE 3d1+ 0.0000 -0.0501 0.0000 0.0531 -0.0007 -0.0037 0.0054 -0.0003 -0.0082 -0.0854 21 FE 3d1+ 0.0000 -0.0042 0.0000 0.0444 -0.0006 -0.0006 0.0007 -0.0002 -0.0008 0.0472 22 FE 3d1+ -0.0004 -0.6884 -0.0003 -0.5090 0.0071 0.1200 -0.1822 0.0013 0.0750 0.0735 23 FE 3d2+ 0.0000 0.0081 0.0001 0.0896 -0.0009 0.0094 -0.0144 0.0005 -0.0027 0.0604 24 FE 3d2+ 0.0000 -0.0192 0.0000 0.0315 -0.0003 0.0051 -0.0077 0.0001 -0.0029 0.0094 25 FE 3d2+ 0.0001 0.4683 0.0002 0.2338 -0.0031 -0.1977 0.3011 0.0001 0.3076 -1.0665 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0029 -0.0009 -0.0001 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0020 0.0022 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0007 0.0012 -0.0016 -0.0003 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0003 -0.0002 0.0017 0.0007 -0.0001 30 O1 2pz -0.0285 -0.0588 -0.0012 0.0464 0.0775 -0.0005 0.1077 0.0729 0.0532 -0.1210 31 O1 2pz -0.0430 -0.0733 -0.0079 0.0497 0.1249 0.0371 0.1733 0.0667 0.1426 -0.2836 32 O1 2pz 0.4358 -0.5554 0.3792 -0.7520 -0.7699 -0.2422 -1.3878 0.9047 -2.4566 1.1155 33 O23 2pz -0.0567 0.0585 -0.0024 -0.0436 0.1565 0.1470 -0.0109 0.1460 -0.0530 0.1201 34 O23 2pz -0.0858 0.0731 -0.0157 -0.0453 0.2515 0.2786 0.0343 0.1338 -0.1426 0.2824 35 O23 2pz 0.8715 0.5563 0.7592 0.7233 -1.5651 -2.1707 -0.1972 1.8003 2.4589 -1.0999 36 N1 1s -0.0497 -0.0115 -0.0333 0.0060 0.0278 0.0865 0.0714 0.0996 -0.0206 -0.0925 37 N1 2px 0.0052 0.1109 0.0079 -0.3633 -0.0868 0.0977 -0.2893 -0.1400 0.3171 -0.0752 38 N1 2px 0.0000 0.0174 0.0046 -1.0742 -0.3137 0.3010 -0.9004 -0.6513 1.5238 -0.0349 39 N1 2py 0.0090 -0.0920 0.0137 0.2469 -0.1620 -0.0563 -0.1573 -0.2413 -0.1061 0.0352 40 N1 2py 0.0000 -0.2798 0.0082 0.8032 -0.5794 -0.2130 -0.4411 -1.1225 -0.1997 0.6082 41 N1 2pz 0.1202 -0.0137 0.1819 -0.1628 0.3176 -0.3676 -0.0089 -0.0787 -0.0755 0.0989 42 N1 2pz 0.0110 -0.0956 0.1715 -0.4340 0.9119 -0.9900 0.1151 -0.5776 -0.1908 1.0935 43 N2 1s -0.0249 0.0115 -0.0167 -0.0055 0.0141 0.0535 0.0202 0.0497 0.0207 0.0926 44 N2 2px -0.0052 -0.0243 -0.0079 0.0352 0.0918 0.1932 -0.1545 0.1390 0.0672 -0.0073 45 N2 2px 0.0000 -0.2338 -0.0045 0.1700 0.3280 0.5739 -0.4339 0.6467 0.5916 0.5085 46 N2 2pz 0.0603 0.0135 0.0913 0.1687 0.1566 -0.0249 -0.2474 -0.0393 0.0750 -0.0981 47 N2 2pz 0.0058 0.0955 0.0864 0.4502 0.4502 0.0294 -0.7435 -0.2885 0.1878 -1.0895 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1698 0.2100 0.2652 0.3381 0.3411 0.7412 0.7873 0.9722 1.2101 1.2179 1 FE 1s -0.0473 0.0473 -0.0001 0.1510 0.0008 -0.0001 0.0103 -0.0002 -0.0015 0.1219 2 FE 1s -0.1083 0.0579 -0.0003 0.2953 0.0015 0.0001 -0.0776 -0.0006 -0.0041 0.3259 3 FE 1s -0.1052 0.3289 -0.0004 0.5966 0.0032 -0.0015 0.4877 0.0001 -0.0029 0.2331 4 FE 1s -0.5667 -3.9378 0.0032 -3.6067 -0.0180 0.0103 -3.6831 -0.0006 0.0284 -2.2806 5 FE 1s -27.0336 29.6804 0.0112 -6.1336 -0.0306 -0.0282 9.9128 -0.0006 0.0636 -5.0383 6 FE 1s -2.2089 1.3959 0.0012 -1.0543 -0.0050 0.0007 -0.2678 0.0003 -0.0032 0.3756 7 FE 2px 0.0000 0.0000 -0.0094 0.0001 -0.0333 -0.0262 -0.0001 0.0060 -0.0046 -0.0001 8 FE 2px 0.0001 -0.0001 -0.0690 0.0010 -0.2464 -0.1971 -0.0006 0.0457 -0.0349 -0.0006 9 FE 2px 0.0000 -0.0001 -0.0827 0.0010 -0.2176 0.1124 0.0004 -0.0078 0.0794 0.0012 10 FE 2px 0.0002 0.0016 1.6473 -0.0202 4.5168 -0.8361 -0.0025 -0.4764 -0.4647 -0.0077 11 FE 2px 0.0056 -0.0004 0.8860 -0.0095 1.8422 1.2174 0.0032 0.0762 0.3811 0.0040 12 FE 2pz -0.0110 0.0123 0.0000 -0.0240 -0.0001 0.0001 -0.0397 0.0000 0.0000 -0.0060 13 FE 2pz -0.0804 0.0903 0.0001 -0.1769 -0.0009 0.0007 -0.2989 0.0000 0.0003 -0.0454 14 FE 2pz -0.1570 0.0352 0.0002 -0.2937 -0.0014 -0.0002 0.0855 -0.0001 0.0025 -0.1742 15 FE 2pz 4.7844 0.7063 -0.0057 6.8753 0.0332 -0.0052 1.9389 0.0012 -0.0481 3.8073 16 FE 2pz 7.3380 -6.7117 -0.0031 2.0962 0.0105 0.0015 -0.5325 -0.0002 -0.0090 0.5630 17 FE 3d0 0.0233 0.1118 0.0003 -0.2020 -0.0010 0.0004 -0.1443 0.0006 -0.0085 0.6850 18 FE 3d0 -0.0171 0.1530 0.0001 -0.0243 -0.0003 -0.0008 0.2961 -0.0003 0.0241 -1.9484 19 FE 3d0 -2.5131 -8.2140 0.0038 -2.1644 -0.0090 0.0113 -3.9783 0.0001 -0.0065 0.3400 20 FE 3d1+ 0.0002 -0.0001 -0.1197 -0.0003 0.0072 0.2361 0.0007 -0.3467 -0.7373 -0.0085 21 FE 3d1+ 0.0000 -0.0001 -0.0762 -0.0004 0.0949 -0.7974 -0.0024 0.7719 1.6859 0.0196 22 FE 3d1+ 0.0008 -0.0003 3.0746 0.0239 -4.6787 1.6146 0.0048 -1.2986 -0.5697 -0.0023 23 FE 3d2+ -0.0003 0.0000 -0.1421 0.0005 0.0166 -0.1409 -0.0005 -0.7480 0.3211 0.0042 24 FE 3d2+ -0.0002 -0.0001 -0.1763 0.0000 0.0006 0.4823 0.0018 1.6384 -0.7140 -0.0101 25 FE 3d2+ 0.0045 0.0008 5.0040 0.0003 0.3252 0.0583 0.0001 -2.0083 -0.0706 0.0021 26 FE 4f0 -0.0036 -0.0042 0.0001 -0.0033 -0.0007 0.0003 -0.0036 -0.0001 0.0009 -0.0181 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0001 -0.0063 0.0012 -0.0003 0.0019 0.0096 0.0003 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0004 0.0063 -0.0019 0.0003 -0.0004 -0.0048 -0.0001 29 FE 4f3+ 0.0017 -0.0011 -0.0014 0.0054 0.0003 -0.0003 0.0002 0.0004 0.0000 0.0099 30 O1 2pz -0.0845 -0.0028 -0.0817 0.1484 -0.1587 -0.0614 0.0099 -0.0845 0.2077 -0.1239 31 O1 2pz -0.2022 -0.0303 -0.2170 0.3501 -0.5103 -0.0493 0.1854 0.0341 0.2180 0.3200 32 O1 2pz 1.9230 -4.2292 -2.1943 -0.2910 -0.3113 -0.5362 -2.2405 0.7495 0.0234 0.4807 33 O23 2pz -0.1692 -0.0051 0.0818 0.2945 0.1605 0.0612 0.0204 0.0845 -0.2019 -0.2532 34 O23 2pz -0.4061 -0.0596 0.2173 0.6943 0.5161 0.0479 0.3716 -0.0331 -0.2325 0.6276 35 O23 2pz 3.8591 -8.4591 2.1933 -0.5858 0.3073 0.5553 -4.4766 -0.7492 -0.0402 0.9679 36 N1 1s 0.0379 -0.0383 0.0051 -0.0319 0.0788 -0.1259 -0.1554 0.0008 -0.0248 -0.0158 37 N1 2px -0.0151 -0.1325 -0.1286 -0.1356 0.1081 0.0338 0.5688 0.1661 0.2008 0.2742 38 N1 2px 0.0076 -1.3161 -2.2712 0.5335 0.3972 -1.0929 -1.0838 0.4255 0.1120 0.1629 39 N1 2py -0.0261 -0.2292 0.1402 -0.2336 0.0092 0.7122 0.9871 -0.2779 0.2763 0.4769 40 N1 2py 0.0151 -2.2774 2.3897 0.9330 -0.4061 -0.7316 -1.8737 -0.5809 -0.1565 0.2776 41 N1 2pz 0.2397 0.0098 -0.0927 -0.1640 0.1026 0.4987 0.5621 0.1351 0.3289 -0.6838 42 N1 2pz 2.3492 1.9741 -0.9733 0.4986 0.8470 -1.0256 -0.9089 0.1466 -0.1012 0.4972 43 N2 1s 0.0187 -0.0191 -0.0051 -0.0154 -0.0790 0.1266 -0.0772 -0.0007 0.0252 -0.0075 44 N2 2px 0.0151 0.1324 0.0572 0.1345 0.0640 0.6386 -0.5673 -0.1573 0.3475 -0.2715 45 N2 2px -0.0089 1.3152 0.9340 -0.5354 -0.1609 -1.1892 1.0774 -0.2905 -0.0714 -0.1591 46 N2 2pz 0.1202 0.0048 0.0925 -0.0811 -0.1039 -0.5013 0.2789 -0.1360 -0.3192 -0.3506 47 N2 2pz 1.1772 0.9860 0.9701 0.2554 -0.8447 1.0294 -0.4499 -0.1463 0.0967 0.2542 Orbital 31 32 33 Energy 1.2812 1.2934 1.2982 1 FE 1s 0.0013 -0.0711 0.0019 2 FE 1s 0.0030 -0.1627 0.0042 3 FE 1s 0.0053 -0.2720 0.0082 4 FE 1s -0.0247 1.2252 -0.0337 5 FE 1s -0.0617 3.3339 -0.0825 6 FE 1s -0.0145 0.8377 -0.0260 7 FE 2px -0.0026 -0.0002 -0.0042 8 FE 2px -0.0200 -0.0012 -0.0322 9 FE 2px 0.0293 0.0020 0.0602 10 FE 2px -0.0368 -0.0031 -0.2188 11 FE 2px -0.5521 -0.0247 -0.4600 12 FE 2pz 0.0000 -0.0010 0.0001 13 FE 2pz 0.0001 -0.0077 0.0007 14 FE 2pz -0.0029 0.1523 -0.0045 15 FE 2pz 0.0400 -2.0228 0.0538 16 FE 2pz 0.0307 -1.7155 0.0493 17 FE 3d0 0.0079 -0.3996 0.0103 18 FE 3d0 -0.0221 1.1368 -0.0293 19 FE 3d0 0.0283 -1.5749 0.0461 20 FE 3d1+ -0.1573 -0.0020 -0.0173 21 FE 3d1+ 0.4637 0.0097 0.1509 22 FE 3d1+ -1.7182 -0.0227 0.2928 23 FE 3d2+ -0.1391 -0.0011 0.0601 24 FE 3d2+ 0.3063 -0.0005 -0.2488 25 FE 3d2+ -1.9739 -0.0298 0.1414 26 FE 4f0 -0.0007 0.0091 -0.0007 27 FE 4f1+ 0.0023 0.0003 -0.0028 28 FE 4f2+ 0.0008 -0.0005 -0.0009 29 FE 4f3+ 0.0011 -0.0063 0.0007 30 O1 2pz -0.0744 0.1749 -0.1460 31 O1 2pz 0.1770 -0.4413 0.3467 32 O1 2pz 0.6807 -0.0670 -0.5307 33 O23 2pz 0.0642 0.3649 0.1288 34 O23 2pz -0.1511 -0.9153 -0.3047 35 O23 2pz -0.6772 -0.1227 0.5295 36 N1 1s 0.0115 0.0326 0.0150 37 N1 2px -1.0448 0.2391 -1.4002 38 N1 2px 1.6320 -0.3743 1.4093 39 N1 2py 1.0305 0.5432 0.1200 40 N1 2py -1.3460 -0.7957 0.0149 41 N1 2pz -0.6205 -1.1960 0.6597 42 N1 2pz 0.8748 1.8965 -0.5596 43 N2 1s -0.0124 0.0152 -0.0164 44 N2 2px 0.3851 -0.3122 -0.5666 45 N2 2px -0.3739 0.4608 0.6781 46 N2 2pz 0.6515 -0.6085 -0.6026 47 N2 2pz -0.9253 0.9461 0.4712 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1146 -0.7844 -0.7730 -1.0503 -0.9906 -0.1375 -0.0344 -0.0006 0.0111 0.0838 1 FE 2py 0.1581 0.0197 -0.0020 0.0005 -0.0024 -0.0025 -0.0010 -0.0029 0.0000 0.0140 2 FE 2py 1.0485 0.1413 -0.0144 0.0034 -0.0179 -0.0183 -0.0075 -0.0209 -0.0002 0.1028 3 FE 2py 0.5513 0.0652 -0.0396 0.0032 0.0097 -0.0127 -0.0322 0.0296 0.0003 0.0979 4 FE 2py 0.0001 -0.1766 -0.1243 -0.0062 0.0894 0.1939 0.6251 -0.6376 -0.0062 -2.3757 5 FE 2py -0.0015 -0.2219 0.3782 -0.0043 -0.1008 4.1422 2.3665 -2.0271 -0.0162 -0.8700 6 FE 3d2- 0.0009 0.0624 0.1070 -1.0172 0.7606 -0.0078 -0.0853 -0.0168 0.0001 -0.0026 7 FE 3d2- 0.0002 0.0184 0.1016 -0.2747 0.1819 0.0194 -0.0287 -0.0088 0.0000 -0.0028 8 FE 3d2- 0.0024 0.0682 -0.0050 0.0205 -0.0238 -0.4689 -0.2298 0.3616 0.0022 0.3075 9 FE 3d1- 0.0014 0.0399 0.1277 0.7505 1.0310 -0.0474 0.0504 -0.0062 -0.0002 0.0077 10 FE 3d1- 0.0018 -0.0037 0.1317 0.2120 0.2611 -0.0024 0.0426 -0.0005 -0.0001 0.0005 11 FE 3d1- 0.0029 -0.1427 0.4140 -0.0207 -0.1970 -0.6883 -0.5130 0.2164 0.0021 -0.0737 12 FE 4f3- -0.0019 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- 0.0005 -0.0029 -0.0007 -0.0005 0.0009 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0006 0.0002 -0.0001 -0.0001 -0.0010 -0.0018 0.0000 -0.0002 15 O23 2pz -0.0066 0.6922 0.4116 0.0445 -0.1738 0.1012 -0.0788 0.1556 0.0013 0.0919 16 O23 2pz -0.0065 0.5998 0.2820 0.0441 -0.1694 0.1266 -0.0837 0.2151 0.0019 0.2471 17 O23 2pz -0.0017 -0.0837 0.3574 -0.0134 -0.1254 0.9622 1.2814 -1.7769 -0.0161 -4.2573 18 N1 1s 0.0026 -0.0922 0.1749 -0.0013 -0.0355 -0.0201 0.0098 -0.0215 -0.0002 0.0358 19 N1 2px -0.0019 0.2396 -0.4333 -0.0033 0.1015 -0.0917 0.2475 0.1036 -0.4463 0.1058 20 N1 2px -0.0027 0.1976 -0.4124 0.0030 0.1319 -0.2789 0.8043 0.2615 -1.4968 0.1986 21 N1 2py -0.0031 0.3963 -0.7478 0.0066 0.1779 0.0053 -0.0756 0.4105 0.2604 -0.1954 22 N1 2py -0.0050 0.5077 -0.9199 0.0096 0.3005 -0.3039 -0.1372 1.2055 0.8709 -1.2969 23 N1 2pz -0.0027 0.3381 -0.6163 0.0114 0.1444 -0.0227 -0.2879 -0.3353 -0.0011 0.1299 24 N1 2pz -0.0037 0.3812 -0.7553 0.0118 0.2520 -0.1634 -0.7660 -1.1056 -0.0041 0.3260 25 N2 2py 0.0001 -0.0092 0.0011 0.0062 0.0011 0.0824 -0.2539 0.1200 -0.2571 -0.1888 26 N2 2py -0.0003 0.0831 -0.1032 0.0021 0.0360 0.0904 -0.7701 0.3910 -0.8616 -0.8179 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1356 0.2646 0.3412 0.7409 0.9690 1.2076 1.2523 1.2810 1.2983 1 FE 2py 0.0222 0.0093 0.0333 -0.0262 -0.0060 -0.0046 0.0000 -0.0027 0.0041 2 FE 2py 0.1628 0.0683 0.2463 -0.1970 -0.0457 -0.0353 -0.0002 -0.0206 0.0316 3 FE 2py 0.1004 0.0822 0.2178 0.1120 0.0078 0.0803 0.0004 0.0301 -0.0592 4 FE 2py -1.6635 -1.6384 -4.5206 -0.8330 0.4751 -0.4725 -0.0005 -0.0358 0.2151 5 FE 2py 2.5152 -0.8826 -1.8433 1.2161 -0.0749 0.3811 -0.0071 -0.5646 0.4484 6 FE 3d2- 0.0583 -0.1376 0.0162 0.1396 -0.7361 -0.3163 0.0009 0.1357 0.0614 7 FE 3d2- 0.0075 -0.1719 -0.0004 -0.4852 1.6428 0.7148 -0.0015 -0.3012 -0.2530 8 FE 3d2- -1.0671 4.9990 0.3365 -0.0583 -2.0218 0.0794 0.0160 1.9665 0.1847 9 FE 3d1- 0.0825 0.1161 -0.0064 0.2338 0.3417 -0.7272 -0.0016 -0.1519 0.0128 10 FE 3d1- -0.0496 0.0727 -0.0942 -0.8023 -0.7752 1.6895 0.0050 0.4585 -0.1380 11 FE 3d1- -0.0714 -3.0799 4.6721 1.6162 1.3117 -0.5724 -0.0138 -1.7089 -0.3296 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0013 -0.0009 13 FE 4f2- 0.0021 0.0016 0.0066 0.0019 -0.0002 0.0050 -0.0003 -0.0011 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0022 0.0091 0.0000 0.0022 0.0021 15 O23 2pz -0.2083 -0.1410 -0.2762 0.1076 -0.1456 -0.3544 0.0018 0.1282 -0.2400 16 O23 2pz -0.4899 -0.3743 -0.8889 0.0873 0.0569 -0.3946 -0.0046 -0.3001 0.5669 17 O23 2pz 1.9261 -3.7963 -0.5443 0.9397 1.3088 -0.0505 -0.0056 -1.1541 -0.9433 18 N1 1s 0.1604 -0.0085 -0.1368 -0.2187 -0.0014 -0.0440 0.0003 0.0219 -0.0273 19 N1 2px -0.0356 -0.1405 -0.0107 0.7138 0.2756 0.2882 -1.3928 1.0534 -0.1197 20 N1 2px -0.6085 -2.3911 0.4052 -0.7364 0.5873 -0.1598 0.9877 -1.3664 -0.0179 21 N1 2py 0.0339 -0.0332 -0.1210 0.8590 0.1537 0.5301 0.8044 0.1229 1.2412 22 N1 2py -0.6688 -0.4893 0.0780 -1.9472 0.2467 -0.0611 -0.5690 0.0916 -1.3891 23 N1 2pz -0.1713 0.1607 -0.1789 0.8650 -0.2318 0.5590 -0.0035 -1.0882 -1.1014 24 N1 2pz -1.8927 1.6845 -1.4613 -1.7803 -0.2617 -0.1690 0.0090 1.5544 0.9013 25 N2 2py 0.0476 0.1051 -0.0513 -0.1889 -0.1622 0.0161 -0.8199 -0.8306 0.7123 26 N2 2py 0.1919 1.8255 -0.3120 -0.3356 -0.3849 0.1074 0.5906 1.2151 -0.6707 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 4 222 uu 00u uu -0.181873 0.033078 5 2uu 22 uuu 00 -0.176417 0.031123 18 22u 2u u0u u0 -0.054518 0.002972 21 22u 2u u0u 0u -0.157493 0.024804 22 22u 2u 0uu 0u -0.060745 0.003690 25 2u2 2u 0uu u0 0.055788 0.003112 27 2u2 2u u0u 0u -0.053985 0.002914 28 2u2 2u 0uu 0u 0.161247 0.026001 36 22u u2 u0u u0 -0.159153 0.025330 37 22u u2 0uu u0 -0.061337 0.003762 42 2u2 u2 u0u u0 -0.054583 0.002979 43 2u2 u2 0uu u0 0.162944 0.026551 46 2u2 u2 0uu 0u -0.050550 0.002555 91 2uu 20 uuu du -0.054454 0.002965 92 2uu 20 uuu ud -0.060471 0.003657 93 2uu 20 uuu 02 -0.162060 0.026264 123 220 uu 20u uu 0.156931 0.024627 125 220 uu udu uu 0.071882 0.005167 136 2ud uu 20u uu 0.074539 0.005556 137 2ud uu duu uu -0.081434 0.006631 138 2ud uu udu uu -0.112289 0.012609 139 2ud uu 02u uu -0.088483 0.007829 154 u2d uu u02 uu -0.084002 0.007056 164 202 uu udu uu -0.062111 0.003858 165 202 uu 02u uu 0.161441 0.026063 181 ud2 uu 0u2 uu 0.085809 0.007363 202 2uu du duu uu -0.060197 0.003624 208 2uu du uuu du -0.146555 0.021479 237 2uu ud uuu 20 -0.067561 0.004564 248 2uu ud uuu ud -0.148152 0.021949 249 2uu ud uuu 02 0.057906 0.003353 276 2uu 02 uuu 20 -0.162316 0.026347 287 2uu 02 uuu ud 0.052549 0.002761 361 22u u0 u0u 2u -0.058928 0.003472 364 22u u0 u0u u2 -0.161989 0.026241 365 22u u0 0uu u2 -0.062470 0.003903 374 2u2 u0 0uu 2u 0.060311 0.003637 376 2u2 u0 u0u u2 -0.055543 0.003085 377 2u2 u0 0uu u2 0.165869 0.027513 397 22u 0u u0u 2u -0.160559 0.025779 398 22u 0u 0uu 2u -0.061891 0.003830 409 2u2 0u u0u 2u -0.055067 0.003032 410 2u2 0u 0uu 2u 0.164399 0.027027 426 2u0 2u 2uu u0 0.054361 0.002955 429 2u0 2u 2uu 0u 0.157239 0.024724 430 2u0 2u u2u 0u 0.062874 0.003953 451 20u 2u u2u u0 -0.054595 0.002981 453 20u 2u 2uu 0u 0.051584 0.002661 454 20u 2u u2u 0u -0.157983 0.024959 467 udu 2u uu2 0u -0.084377 0.007119 534 2u0 u2 2uu u0 0.158907 0.025252 535 2u0 u2 u2u u0 0.063522 0.004035 558 20u u2 2uu u0 0.052143 0.002719 559 20u u2 u2u u0 -0.159646 0.025487 572 udu u2 uu2 u0 -0.085401 0.007293 656 2uu uu ddu uu 0.069857 0.004880 666 2uu uu duu du 0.051059 0.002607 897 2uu 00 uuu 22 -0.183332 0.033610 918 200 uu 22u uu -0.178097 0.031718 923 ud0 uu 2u2 uu -0.083150 0.006914 932 u0d uu u22 uu 0.083781 0.007019 978 2u0 u0 2uu 2u 0.058748 0.003451 981 2u0 u0 2uu u2 0.161698 0.026146 982 2u0 u0 u2u u2 0.064661 0.004181 991 20u u0 u2u 2u -0.058992 0.003480 993 20u u0 2uu u2 0.053056 0.002815 994 20u u0 u2u u2 -0.162471 0.026397 1001 udu u0 uu2 u2 -0.087056 0.007579 1032 2u0 0u 2uu 2u 0.160264 0.025684 1033 2u0 0u u2u 2u 0.064034 0.004100 1044 20u 0u 2uu 2u 0.052608 0.002768 1045 20u 0u u2u 2u -0.161034 0.025932 1052 udu 0u uu2 2u -0.086084 0.007411 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.19 0.33 Integral section 0.00 0.00 Orbital transfm. 0.44 0.47 3-part. density 28.85 32.72 Integral section 0.20 0.55 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .15E+08 .16E+08 .13E+08 .10E+08 CPU sec: 150.6 138.4 162.9 144.2 596.1 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .38E+07 .46E+05 .22E+06 .42E+05 CPU sec: 0.0 0.0 0.0 0.0 0.1 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 18. 17. .16E+05 16. CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .50E+08 .25E+08 .28E+08 .18E+08 CPU sec: 143.4 134.0 134.9 131.8 544.2 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .12E+07 .55E+05 .73E+05 .54E+05 CPU sec: 0.4 0.2 0.4 0.2 1.2 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 9.1 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 9.1 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .19E+06 .27E+05 .21E+05 .14E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.1 2.1 2.6 2.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.9 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.9 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 294.3 272.7 298.3 276.3 1141.6 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.018996-0.048677-0.069950-0.225139-0.130388-0.103412-0.177458-0.584475-1.320503 0.010736 2 0.018746-0.048897-0.070290-0.224750-0.130618-0.103659-0.177566-0.584720-1.321754 0.002028 3 0.018731-0.048903-0.070324-0.224728-0.130608-0.103677-0.177580-0.584715-1.321803 0.000810 4 0.018755-0.048884-0.070307-0.224756-0.130599-0.103673-0.177570-0.584700-1.321735 0.000090 5 0.018754-0.048885-0.070308-0.224755-0.130598-0.103674-0.177571-0.584699-1.321736 0.000027 6 0.018754-0.048884-0.070308-0.224757-0.130598-0.103674-0.177570-0.584698-1.321734 0.000018 7 0.018754-0.048884-0.070308-0.224756-0.130598-0.103674-0.177570-0.584699-1.321735 0.000001 8 0.018754-0.048884-0.070308-0.224756-0.130598-0.103674-0.177570-0.584699-1.321735 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00438558 0.00426658 0.00622433 0.00387790 0.01875439 VJTIP 0.00000411 -0.00003154 -0.00003535 -0.00001224 -0.00007502 VJTIM -0.00719259 -0.01742205 -0.00695017 -0.01724421 -0.04880902 ATVX -0.03698768 -0.00925675 -0.01497163 -0.00909175 -0.07030780 AIVX -0.04943733 -0.04002907 -0.09560839 -0.03968167 -0.22475645 VJAIP -0.01768987 -0.01643713 -0.02309282 -0.01499347 -0.07221329 VJAIM -0.01447305 -0.01351989 -0.01819373 -0.01219789 -0.05838457 BVATP -0.00710192 -0.00233436 -0.00657751 -0.00231444 -0.01832823 BVATM -0.01694696 -0.02574802 -0.01688896 -0.02576168 -0.08534562 BJATP -0.02932191 -0.01490318 -0.02391030 -0.01466406 -0.08279945 BJATM -0.03407123 -0.01649076 -0.02785727 -0.01635154 -0.09477080 BJAIP -0.16320311 -0.09371750 -0.09025149 -0.04963399 -0.39680609 BJAIM -0.03395746 -0.04762962 -0.05433000 -0.05197571 -0.18789279 Summed: -0.40599342 -0.29325329 -0.37244327 -0.25004475 -1.32173473 Reference energy: -303.5565728677 E2 (Non-variational): -1.3217347269 Shift correction: -0.0195412082 E2 (Variational): -1.3412759351 Total energy: -304.8978488028 Residual norm: 0.0000000542 Reference weight: 0.71207 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1739816511 One Inactive Excited: -0.3835723027 Two Inactive Excited: -0.7641807732 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.12971153 -0.00000330 0.00000675 0.00000000 VJTU 1 Mu1.0002 In1.004 0.13118878 0.00002301 -0.00002183 0.00000000 VJTU 1 Mu1.0003 In1.004 0.14355121 -0.00003475 0.00002860 0.00000000 VJTU 1 Mu1.0004 In1.004 0.15506611 0.00001229 -0.00001675 0.00000000 VJTU 1 Mu1.0005 In1.004 0.16529634 0.00003632 -0.00003427 0.00000000 VJTU 1 Mu1.0006 In1.004 0.17186979 0.00002541 -0.00002156 0.00000000 VJTU 1 Mu1.0007 In1.004 0.17688834 -0.00000695 0.00000881 0.00000000 VJTU 1 Mu1.0008 In1.004 0.19210888 0.00002467 -0.00002148 0.00000000 VJTU 1 Mu1.0009 In1.004 0.19788080 0.00004241 -0.00004060 0.00000000 VJTU 1 Mu1.0010 In1.004 0.20713258 0.00000684 -0.00000966 0.00000000 VJTU 1 Mu1.0011 In1.004 0.20969374 -0.00001073 0.00001208 0.00000000 VJTU 1 Mu1.0012 In1.004 0.22660678 -0.00017274 0.00019528 -0.00000003 VJTU 1 Mu1.0013 In1.004 0.23661149 0.00005871 -0.00006474 0.00000000 VJTU 1 Mu1.0014 In1.004 0.24814547 -0.00001084 0.00001425 0.00000000 VJTU 1 Mu1.0015 In1.004 0.25094709 0.00004194 -0.00005050 0.00000000 VJTU 1 Mu1.0016 In1.004 0.25682847 0.00002775 -0.00003088 0.00000000 VJTU 1 Mu1.0017 In1.004 0.26155703 0.00003551 -0.00004256 0.00000000 VJTU 1 Mu1.0018 In1.004 0.26259557 0.00004117 -0.00005087 0.00000000 VJTU 1 Mu1.0019 In1.004 0.26915258 0.00001973 -0.00002461 0.00000000 VJTU 1 Mu1.0020 In1.004 0.27328787 0.00002062 -0.00000776 0.00000000 VJTU 1 Mu1.0021 In1.004 0.27775400 0.00013295 -0.00017571 -0.00000002 VJTU 1 Mu1.0022 In1.004 0.27871361 0.00008833 -0.00011896 -0.00000001 VJTU 1 Mu1.0023 In1.004 0.28079062 0.00000113 -0.00000171 0.00000000 VJTU 1 Mu1.0024 In1.004 0.28198578 -0.00003467 0.00004822 0.00000000 VJTU 1 Mu1.0025 In1.004 0.28612429 -0.00003551 0.00004752 0.00000000 VJTU 1 Mu1.0026 In1.004 0.29044400 0.00006612 -0.00010816 -0.00000001 VJTU 1 Mu1.0027 In1.004 0.29159369 -0.00004007 0.00003926 0.00000000 VJTU 1 Mu1.0028 In1.004 0.29221043 -0.00001170 0.00002612 0.00000000 VJTU 1 Mu1.0029 In1.004 0.29442856 0.00000204 0.00000857 0.00000000 VJTU 1 Mu1.0030 In1.004 0.29485952 -0.00004568 0.00006040 0.00000000 VJTU 1 Mu1.0031 In1.004 0.29784143 0.00001162 -0.00001408 0.00000000 VJTU 1 Mu1.0001 In1.005 0.11305510 0.00006174 -0.00004467 0.00000000 VJTU 1 Mu1.0002 In1.005 0.11453235 -0.00003231 0.00002448 0.00000000 VJTU 1 Mu1.0003 In1.005 0.12689478 -0.00004529 0.00003740 0.00000000 VJTU 1 Mu1.0004 In1.005 0.13840968 0.00004155 -0.00003629 0.00000000 VJTU 1 Mu1.0005 In1.005 0.14863991 0.00002380 -0.00002317 0.00000000 VJTU 1 Mu1.0006 In1.005 0.15521335 -0.00003239 0.00002512 0.00000000 VJTU 1 Mu1.0007 In1.005 0.16023191 -0.00002601 0.00002891 0.00000000 VJTU 1 Mu1.0008 In1.005 0.17545244 -0.00002602 0.00002768 0.00000000 VJTU 1 Mu1.0009 In1.005 0.18122437 -0.00002583 0.00002868 0.00000000 VJTU 1 Mu1.0010 In1.005 0.19047615 -0.00001264 0.00000663 0.00000000 VJTU 1 Mu1.0011 In1.005 0.19303731 -0.00004459 0.00004408 0.00000000 VJTU 1 Mu1.0012 In1.005 0.20995035 -0.00021048 0.00021879 -0.00000005 VJTU 1 Mu1.0013 In1.005 0.21995506 -0.00007744 0.00007875 -0.00000001 VJTU 1 Mu1.0014 In1.005 0.23148904 -0.00025482 0.00028871 -0.00000007 VJTU 1 Mu1.0015 In1.005 0.23429066 -0.00006392 0.00007226 0.00000000 VJTU 1 Mu1.0016 In1.005 0.24017204 -0.00027743 0.00032009 -0.00000009 VJTU 1 Mu1.0017 In1.005 0.24490060 -0.00016599 0.00019178 -0.00000003 VJTU 1 Mu1.0018 In1.005 0.24593914 -0.00017577 0.00020703 -0.00000004 VJTU 1 Mu1.0019 In1.005 0.25249614 0.00063662 -0.00072261 -0.00000046 VJTU 1 Mu1.0020 In1.005 0.25663144 -0.00009316 0.00011302 -0.00000001 VJTU 1 Mu1.0021 In1.005 0.26109757 0.00040144 -0.00046772 -0.00000019 VJTU 1 Mu1.0022 In1.005 0.26205717 0.00000009 0.00000810 0.00000000 VJTU 1 Mu1.0023 In1.005 0.26413418 0.00057188 -0.00069466 -0.00000040 VJTU 1 Mu1.0024 In1.005 0.26532934 0.00035824 -0.00043181 -0.00000015 VJTU 1 Mu1.0025 In1.005 0.26946786 0.00002515 -0.00005440 0.00000000 VJTU 1 Mu1.0026 In1.005 0.27378756 -0.00013933 0.00017040 -0.00000002 VJTU 1 Mu1.0027 In1.005 0.27493726 0.00002607 -0.00000757 0.00000000 VJTU 1 Mu1.0028 In1.005 0.27555400 0.00017441 -0.00019070 -0.00000003 VJTU 1 Mu1.0029 In1.005 0.27777213 0.00016920 -0.00019652 -0.00000003 VJTU 1 Mu1.0030 In1.005 0.27820309 -0.00023723 0.00028560 -0.00000007 VJTU 1 Mu1.0031 In1.005 0.28118500 0.00001625 -0.00001878 0.00000000 VJTU 1 Mu1.0032 In1.005 0.28458159 -0.00035495 0.00043369 -0.00000015 VJTU 1 Mu1.0033 In1.005 0.28848147 -0.00010468 0.00014495 -0.00000002 VJTU 1 Mu1.0034 In1.005 0.28949023 -0.00005279 0.00002688 0.00000000 VJTU 1 Mu1.0035 In1.005 0.29103473 -0.00003978 0.00000648 0.00000000 VJTU 1 Mu1.0036 In1.005 0.29178147 -0.00016506 0.00021511 -0.00000004 VJTU 1 Mu1.0037 In1.005 0.29610192 0.00146855 -0.00182457 -0.00000268 VJTU 1 Mu1.0038 In1.005 0.29884250 0.00022170 -0.00018458 -0.00000004 VJTU 1 Mu1.0001 In1.006 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0.00007428 0.00000000 VJTU 1 Mu1.0016 In1.006 -0.32770988 0.00004368 0.00005919 0.00000000 VJTU 1 Mu1.0017 In1.006 -0.32298132 0.00005489 0.00007618 0.00000000 VJTU 1 Mu1.0018 In1.006 -0.32194279 0.00007135 0.00009392 0.00000001 VJTU 1 Mu1.0019 In1.006 -0.31538578 -0.00001195 -0.00000807 0.00000000 VJTU 1 Mu1.0020 In1.006 -0.31125048 0.00004558 0.00003445 0.00000000 VJTU 1 Mu1.0021 In1.006 -0.30678436 0.00015234 0.00020166 0.00000003 VJTU 1 Mu1.0022 In1.006 -0.30582475 0.00013777 0.00018156 0.00000003 VJTU 1 Mu1.0023 In1.006 -0.30374774 -0.00004241 -0.00005470 0.00000000 VJTU 1 Mu1.0024 In1.006 -0.30255258 -0.00006865 -0.00009594 0.00000001 VJTU 1 Mu1.0025 In1.006 -0.29841407 -0.00005175 -0.00005207 0.00000000 VJTU 1 Mu1.0026 In1.006 -0.29409436 0.00008346 0.00012280 0.00000001 VJTU 1 Mu1.0027 In1.006 -0.29294466 -0.00006652 -0.00004577 0.00000000 VJTU 1 Mu1.0028 In1.006 -0.29232792 -0.00002485 -0.00004404 0.00000000 VJTU 1 Mu1.0029 In1.006 -0.29010980 0.00000532 -0.00000194 0.00000000 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In1.006 -0.25934468 -0.00015085 -0.00016643 0.00000003 VJTU 1 Mu1.0045 In1.006 -0.25829735 0.00001176 -0.00000052 0.00000000 VJTU 1 Mu1.0046 In1.006 -0.25816933 0.00014027 0.00016816 0.00000002 VJTU 1 Mu1.0047 In1.006 -0.25605140 -0.00018098 -0.00020316 0.00000004 VJTU 1 Mu1.0048 In1.006 -0.25473088 -0.00003300 -0.00005465 0.00000000 VJTU 1 Mu1.0049 In1.006 -0.25467628 -0.00012634 -0.00016811 0.00000002 VJTU 1 Mu1.0050 In1.006 -0.25337744 0.00001344 0.00000668 0.00000000 VJTU 1 Mu1.0051 In1.006 -0.25234910 0.00006302 0.00008956 0.00000001 VJTU 1 Mu1.0052 In1.006 -0.25138020 -0.00003395 -0.00002887 0.00000000 VJTU 1 Mu1.0053 In1.006 -0.24974240 0.00001439 0.00001063 0.00000000 VJTU 1 Mu1.0054 In1.006 -0.24919014 -0.00002387 -0.00002844 0.00000000 VJTU 1 Mu1.0055 In1.006 -0.24857260 0.00001563 0.00002020 0.00000000 VJTU 1 Mu1.0056 In1.006 -0.24763788 0.00006427 0.00008066 0.00000001 VJTU 1 Mu1.0057 In1.006 -0.24738305 0.00008310 0.00009562 0.00000001 VJTU 1 Mu1.0058 In1.006 -0.24626495 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VJTIM 1 Mu1.0007 In2.006 In2.004 -0.45121558 -0.00003115 -0.00003795 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.44788925 -0.00000960 -0.00001233 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.57798435 0.00022388 0.00023257 0.00000005 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.57005917 0.00041429 0.00042148 0.00000017 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.56232880 -0.00003950 -0.00003322 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.55651728 0.00009545 0.00009394 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.55304945 0.00034223 0.00037418 0.00000013 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.54584967 0.00041397 0.00045015 0.00000019 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.49979259 0.00000422 0.00000325 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.49646626 -0.00000933 -0.00001132 0.00000000 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.37869439 0.00004671 0.00005517 0.00000000 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.37076920 -0.00011387 -0.00013777 0.00000002 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.36303883 0.00003662 0.00003059 0.00000000 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.35722731 0.00030248 0.00025782 0.00000008 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.35375948 0.00004094 0.00004758 0.00000000 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.34655970 -0.00009032 -0.00010437 0.00000001 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.30050263 -0.00092976 -0.00088514 0.00000082 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.29717630 -0.00050210 -0.00053377 0.00000027 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.38717819 0.00008882 0.00008475 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.37925301 0.00006434 0.00008062 0.00000001 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.37152264 0.00007870 0.00010955 0.00000001 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.36571112 -0.00012924 -0.00009367 0.00000001 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.36224329 0.00012060 0.00013062 0.00000002 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.35504351 -0.00000443 0.00000013 0.00000000 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.30898644 0.00123910 0.00111577 0.00000138 VJTIM 1 Mu1.0008 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0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.38840846 0.00000861 0.00005734 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.38120868 -0.00000132 -0.00004019 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.33515161 0.00002023 0.00001900 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.33182527 0.00001279 0.00001166 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.50245332 -0.00017440 -0.00011944 0.00000002 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.49452814 0.00017573 0.00011307 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.48679777 -0.00047394 -0.00040515 0.00000019 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.48098625 -0.00115602 -0.00093645 0.00000108 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.47751842 -0.00020212 -0.00015150 0.00000003 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.47031864 0.00023796 0.00014254 0.00000003 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.42426157 0.00233810 0.00195972 0.00000458 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.42093523 0.00150838 0.00121458 0.00000183 VJTIM 1 Mu1.0001 In3.007 In3.006 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VJTIM 1 Mu1.0006 In4.003 In4.002 -0.45170713 0.00018663 0.00019867 0.00000004 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.40565006 -0.00014770 -0.00016943 0.00000003 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.40232373 -0.00022791 -0.00027828 0.00000006 VJTIM 2 Mu2.0001 In2.002 In1.008 0.27145844 0.00000485 -0.00000512 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.27991843 0.00000405 -0.00000312 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.24421820 -0.00017382 0.00018937 -0.00000003 VJTIM 2 Mu2.0002 In2.002 In1.009 0.25267818 0.00034205 -0.00040261 -0.00000014 VJTIM 2 Mu2.0003 In2.002 In1.009 0.29546436 -0.00008911 0.00008577 -0.00000001 VJTIM 2 Mu2.0004 In2.002 In1.009 0.29892414 0.00008082 -0.00007165 -0.00000001 VJTIM 2 Mu2.0001 In2.002 In1.010 0.19487903 -0.00022463 0.00022711 -0.00000005 VJTIM 2 Mu2.0002 In2.002 In1.010 0.20333902 0.00031006 -0.00031895 -0.00000010 VJTIM 2 Mu2.0003 In2.002 In1.010 0.24612519 -0.00003803 0.00003856 0.00000000 VJTIM 2 Mu2.0004 In2.002 In1.010 0.24958497 0.00003809 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VJTIM 2 Mu2.0010 In2.003 In1.007 -0.16153492 -0.00009894 -0.00006315 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.15716577 0.00003425 -0.00005961 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.14969717 -0.00705859 -0.00553368 0.00003906 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.35617386 -0.00000678 -0.00000592 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.34771387 0.00000217 0.00000689 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.30492770 0.00013935 0.00010253 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.30146792 0.00011698 0.00009769 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.29952374 -0.00016332 -0.00014073 0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.29589775 0.00007987 0.00004139 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.29352336 0.00010887 0.00015393 0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.28860182 -0.00011253 -0.00015816 0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.24820515 0.00033249 0.00018467 0.00000006 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.24590248 0.00023812 0.00010627 0.00000003 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.24153332 -0.00001072 0.00000173 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.23406473 0.00001256 0.00000924 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.38341411 0.00020154 0.00028141 0.00000006 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.37495412 0.00042163 0.00047302 0.00000020 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.33216795 0.00006831 0.00007336 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.32870816 0.00018948 0.00025583 0.00000005 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.32676399 -0.00019505 -0.00022148 0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.32313800 0.00053854 0.00065694 0.00000035 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.32076360 0.00492228 0.00549551 0.00002705 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.31584207 -0.00037472 -0.00044662 0.00000017 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.27544540 0.00010669 0.00014285 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.27314272 0.00012538 0.00016123 0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.26877357 0.00019776 0.00007741 0.00000002 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.26130497 -0.00500322 -0.00527263 0.00002638 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.43275327 0.00035997 0.00050298 0.00000018 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.42429329 0.00069382 0.00077763 0.00000054 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.38150711 0.00001158 0.00002139 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.37804733 0.00042669 0.00062696 0.00000027 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.37610315 -0.00027409 -0.00031601 0.00000009 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.37247716 0.00063082 0.00064186 0.00000040 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.37010277 0.00674507 0.00773776 0.00005219 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.36518124 0.00144151 0.00159137 0.00000229 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.32478456 0.00008170 0.00009574 0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.32248189 0.00020675 0.00024897 0.00000005 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.31811273 -0.00128471 -0.00128762 0.00000165 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.31064414 0.00357684 0.00395663 0.00001415 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26185605 -0.00000702 0.00000657 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.27031603 -0.00000295 0.00000045 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24519962 -0.00020631 0.00022222 -0.00000005 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25365960 0.00027758 -0.00032910 -0.00000009 VJTIM 2 Mu2.0003 In2.004 In1.005 0.29644578 0.00007193 -0.00007538 -0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.005 0.29990556 0.00023861 -0.00027686 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.32268230 0.00000624 0.00001022 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.31422232 -0.00002049 -0.00002265 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.27143614 0.00063315 0.00017115 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.26797636 -0.00026910 -0.00031267 0.00000008 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.26603218 -0.00097415 -0.00053199 0.00000052 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.26240620 -0.00041250 -0.00047821 0.00000020 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.26003180 0.00077176 0.00087861 0.00000068 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.25511027 -0.00077385 -0.00085276 0.00000066 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.21471359 -0.00090659 -0.00000414 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.21241092 -0.00094029 -0.00034652 0.00000033 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.20804177 0.00004107 0.00001914 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.20057317 0.00005076 0.00003791 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.38220376 0.00027434 0.00037276 0.00000010 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.37374378 0.00063673 0.00071405 0.00000045 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.33095760 -0.00004988 -0.00005838 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.32749782 -0.00064478 -0.00079314 0.00000051 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.32555364 0.00013814 0.00016978 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.32192766 0.00084247 0.00083856 0.00000071 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.31955326 -0.00054620 -0.00063165 0.00000035 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.31463173 0.00497365 0.00544138 0.00002706 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.27423505 -0.00012051 -0.00012911 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.27193238 -0.00022643 -0.00022893 0.00000005 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.26756322 0.00013624 0.00000570 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.26009463 -0.00475641 -0.00497441 0.00002366 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46657131 -0.00000189 -0.00000103 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.45811133 0.00000142 -0.00000454 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.41532516 -0.00024177 -0.00017040 0.00000004 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.41186537 0.00011912 0.00014257 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.40992119 0.00026054 0.00018942 0.00000005 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.40629521 0.00018421 0.00022776 0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.40392081 -0.00030353 -0.00036717 0.00000011 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.39899928 0.00025816 0.00033357 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.35860261 0.00002505 -0.00011885 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.35629993 0.00008521 -0.00000041 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.35193078 -0.00001443 -0.00000844 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.34446218 0.00003040 0.00003605 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.49381156 -0.00043579 -0.00057255 0.00000025 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.48535158 -0.00143164 -0.00151283 0.00000217 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.44256540 -0.00000026 -0.00000350 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43910562 0.00043985 0.00054578 0.00000024 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43716144 -0.00002422 -0.00001269 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.43353546 0.00013088 0.00003505 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.43116106 0.00249344 0.00268951 0.00000671 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.42623953 0.00282165 0.00300101 0.00000847 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.38584285 0.00001135 0.00002067 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.38354018 -0.00003418 -0.00002023 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.37917103 0.00045311 0.00038182 0.00000017 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.37170243 -0.00409611 -0.00450972 0.00001847 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.54315073 -0.00088319 -0.00100910 0.00000089 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.53469074 -0.00208050 -0.00217929 0.00000453 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.49190457 0.00009618 0.00008347 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.48844479 0.00074828 0.00091756 0.00000069 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.48650061 -0.00002289 -0.00003392 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.48287462 0.00006004 0.00015822 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.48050023 0.00344974 0.00382190 0.00001318 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47557869 -0.00100963 -0.00104277 0.00000105 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.43518202 0.00009496 0.00011175 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.43287935 0.00011127 0.00015060 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.42851019 -0.00074142 -0.00072555 0.00000054 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.42104160 0.00264081 0.00292922 0.00000774 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21327904 0.00000552 -0.00000665 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.22173902 0.00000579 -0.00000220 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.26452519 -0.00028763 0.00019582 -0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.004 0.26798498 0.00025814 -0.00026394 -0.00000007 VJTIM 2 Mu2.0005 In2.005 In1.004 0.26992916 0.00021025 -0.00017442 -0.00000004 VJTIM 2 Mu2.0006 In2.005 In1.004 0.27355514 0.00040504 -0.00041453 -0.00000017 VJTIM 2 Mu2.0007 In2.005 In1.004 0.27592954 -0.00048890 0.00048765 -0.00000024 VJTIM 2 Mu2.0008 In2.005 In1.004 0.28085107 0.00056360 -0.00057316 -0.00000032 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19662260 0.00025515 -0.00025071 -0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.005 0.20508259 -0.00021090 0.00021563 -0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.005 0.24786876 -0.00002221 0.00003441 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.005 0.25132855 -0.00010662 0.00008081 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.005 0.25327272 0.00002728 -0.00003635 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.005 0.25689871 0.00051776 -0.00052110 -0.00000027 VJTIM 2 Mu2.0007 In2.005 In1.005 0.25927310 0.00029149 -0.00024379 -0.00000007 VJTIM 2 Mu2.0008 In2.005 In1.005 0.26419464 0.00186437 -0.00200603 -0.00000374 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.37125932 -0.00001538 -0.00002177 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.36279933 0.00003892 0.00003875 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.32001316 -0.00084275 -0.00006027 0.00000005 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.31655338 0.00050188 0.00057265 0.00000029 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.31460920 0.00104974 0.00054854 0.00000058 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.31098321 0.00072243 0.00079065 0.00000057 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.30860882 -0.00113545 -0.00116599 0.00000132 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.30368728 0.00109772 0.00107545 0.00000118 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.26329061 -0.00053992 -0.00001868 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.26098794 -0.00091375 -0.00047434 0.00000043 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.25661878 -0.00004563 -0.00004676 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.24915019 0.00011604 0.00009522 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.43078078 -0.00041260 -0.00056446 0.00000023 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.42232079 -0.00086248 -0.00097142 0.00000084 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.37953462 -0.00001183 0.00000526 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.37607483 0.00022892 0.00019497 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.37413066 -0.00018644 -0.00023088 0.00000004 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.37050467 -0.00098173 -0.00094084 0.00000092 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.36813028 -0.00156878 -0.00175985 0.00000276 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.36320874 -0.00630391 -0.00710524 0.00004479 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.32281207 0.00007635 0.00008767 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.32050939 0.00009771 0.00013046 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.31614024 0.00129277 0.00128484 0.00000166 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.30867165 -0.00395532 -0.00435570 0.00001723 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51514833 0.00000582 0.00000606 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.50668835 0.00000213 0.00001361 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.46390217 0.00005535 -0.00004330 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.46044239 -0.00023611 -0.00026718 0.00000006 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.45849821 -0.00004285 0.00001790 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.45487222 -0.00031956 -0.00034300 0.00000011 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.45249783 0.00050169 0.00053136 0.00000027 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.44757629 -0.00039950 -0.00039112 0.00000016 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.40717962 0.00001302 -0.00006163 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.40487695 0.00012265 0.00006591 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.40050779 0.00001158 0.00001159 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.39303920 -0.00000629 0.00000465 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.54238858 0.00079098 0.00090134 0.00000071 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.53392859 0.00185332 0.00193328 0.00000358 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.49114242 0.00010953 0.00010798 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.48768264 0.00028991 0.00038075 0.00000011 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.48573846 -0.00000909 -0.00003812 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.48211247 0.00001158 0.00010627 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.47973808 0.00113662 0.00120981 0.00000138 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.47481654 -0.00333001 -0.00369820 0.00001232 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43441987 0.00010100 0.00011550 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.43211719 0.00005143 0.00009142 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.42774804 0.00072951 0.00070333 0.00000051 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.42027945 -0.00294449 -0.00326326 0.00000961 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59172774 0.00130506 0.00137914 0.00000180 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.58326776 0.00165159 0.00189706 0.00000313 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.54048158 0.00002107 0.00002803 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.53702180 0.00075556 0.00088722 0.00000067 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.53507762 -0.00002405 -0.00003279 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.53145164 -0.00041233 -0.00049005 0.00000020 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.52907724 0.00106740 0.00125001 0.00000133 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.52415571 0.00094415 0.00112158 0.00000106 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.48375903 0.00000786 0.00001333 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.48145636 0.00002304 0.00003058 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.47708721 -0.00030338 -0.00025711 0.00000008 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.46961861 0.00145622 0.00161468 0.00000235 VJTIM 2 Mu2.0001 In2.006 In1.004 0.18171304 0.00014269 -0.00009911 -0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.004 0.19017302 -0.00016193 0.00012526 -0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.004 0.23295920 -0.00000509 0.00000633 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.004 0.23641898 -0.00051207 0.00049606 -0.00000025 VJTIM 2 Mu2.0005 In2.006 In1.004 0.23836316 -0.00000698 0.00000593 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.004 0.24198914 0.00074361 -0.00072389 -0.00000054 VJTIM 2 Mu2.0007 In2.006 In1.004 0.24436354 0.00091560 -0.00091011 -0.00000083 VJTIM 2 Mu2.0008 In2.006 In1.004 0.24928507 0.00083094 -0.00083288 -0.00000069 VJTIM 2 Mu2.0009 In2.006 In1.004 0.28968175 -0.00000168 0.00000233 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.004 0.29198442 0.00000496 -0.00000464 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.004 0.29635357 -0.00022600 0.00023573 -0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16505661 -0.00002922 0.00002439 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.17351659 0.00005278 -0.00004647 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.21630277 -0.00005763 0.00004402 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.005 0.21976255 0.00040444 -0.00036958 -0.00000015 VJTIM 2 Mu2.0005 In2.006 In1.005 0.22170673 0.00006088 -0.00005825 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.005 0.22533271 0.00043390 -0.00040343 -0.00000018 VJTIM 2 Mu2.0007 In2.006 In1.005 0.22770711 -0.00073466 0.00068930 -0.00000051 VJTIM 2 Mu2.0008 In2.006 In1.005 0.23262864 0.00044608 -0.00042374 -0.00000019 VJTIM 2 Mu2.0009 In2.006 In1.005 0.27302532 -0.00000446 0.00000593 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.005 0.27532799 -0.00001389 0.00001576 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.005 0.27969714 -0.00000694 0.00000664 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.005 0.28716574 0.00000003 0.00000076 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.40282532 -0.00004297 -0.00006197 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.39436533 0.00015834 0.00017541 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.35157916 0.00000691 -0.00001239 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.34811937 -0.00097228 -0.00114371 0.00000111 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.34617519 -0.00003229 -0.00001828 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.34254921 0.00132356 0.00149169 0.00000197 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.34017481 0.00208683 0.00235866 0.00000492 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.33525328 0.00176769 0.00192824 0.00000341 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.29485661 -0.00000012 -0.00000617 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.29255393 0.00001896 0.00001243 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.28818478 -0.00049672 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Mu2.0002 In4.002 In3.004 -0.41755534 -0.00000667 -0.00000771 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.37476917 -0.00005758 0.00002096 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.37130938 0.00009076 0.00010881 0.00000001 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.36936521 0.00021205 0.00011756 0.00000002 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.36573922 0.00005132 0.00005321 0.00000000 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.36336483 0.00009659 0.00011259 0.00000001 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.35844329 -0.00010552 -0.00013005 0.00000001 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.31804662 0.00024611 0.00018737 0.00000005 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.31574394 0.00038450 0.00032448 0.00000012 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.31137479 -0.00001550 -0.00001716 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.30390620 -0.00000993 -0.00001663 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.51512529 -0.00011925 -0.00014374 0.00000002 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.50666530 0.00089411 0.00104516 0.00000093 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.46387913 -0.00004355 -0.00002093 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.46041934 0.00011503 0.00021059 0.00000002 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.45847517 0.00004249 0.00002533 0.00000000 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.45484918 -0.00051510 -0.00066898 0.00000034 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.45247479 -0.00133314 -0.00159029 0.00000212 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.44755325 -0.00219773 -0.00247473 0.00000544 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.40715658 -0.00007760 -0.00010592 0.00000001 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.40485390 0.00000435 0.00000259 0.00000000 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.40048475 -0.00101985 -0.00134743 0.00000137 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.39301616 0.00225882 0.00293056 0.00000662 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.52360909 0.00009173 0.00012201 0.00000001 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.51514911 -0.00080677 -0.00085930 0.00000069 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.47236293 0.00010355 0.00005276 0.00000001 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.46890315 -0.00019722 -0.00022855 0.00000005 VJTIM 2 Mu2.0005 In4.002 In3.006 -0.46695897 -0.00005668 -0.00002279 0.00000000 VJTIM 2 Mu2.0006 In4.002 In3.006 -0.46333299 0.00065905 0.00071413 0.00000047 VJTIM 2 Mu2.0007 In4.002 In3.006 -0.46095859 0.00038747 0.00058846 0.00000023 VJTIM 2 Mu2.0008 In4.002 In3.006 -0.45603706 0.00266574 0.00321910 0.00000858 VJTIM 2 Mu2.0009 In4.002 In3.006 -0.41564038 0.00019256 0.00024372 0.00000005 VJTIM 2 Mu2.0010 In4.002 In3.006 -0.41333771 0.00004961 0.00005372 0.00000000 VJTIM 2 Mu2.0011 In4.002 In3.006 -0.40896856 0.00048258 0.00067724 0.00000033 VJTIM 2 Mu2.0012 In4.002 In3.006 -0.40149996 -0.00339491 -0.00422314 0.00001434 VJTIM 2 Mu2.0001 In4.002 In3.007 -0.54977426 0.00001062 -0.00000322 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.007 -0.54131428 -0.00001722 -0.00002909 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.007 -0.49852810 -0.00048784 -0.00019241 0.00000009 VJTIM 2 Mu2.0004 In4.002 In3.007 -0.49506832 0.00021855 0.00017342 0.00000004 VJTIM 2 Mu2.0005 In4.002 In3.007 -0.49312414 0.00088426 0.00050739 0.00000045 VJTIM 2 Mu2.0006 In4.002 In3.007 -0.48949816 0.00022067 0.00017878 0.00000004 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.48712376 0.00015967 0.00011584 0.00000002 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.48220223 -0.00017350 -0.00007286 0.00000001 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.44180555 0.00051520 0.00005301 0.00000003 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.43950288 0.00078235 0.00045237 0.00000035 VJTIM 2 Mu2.0011 In4.002 In3.007 -0.43513373 -0.00001223 0.00000055 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.007 -0.42766513 -0.00004142 -0.00003479 0.00000000 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.43743832 -0.00000365 -0.00000487 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.42897833 -0.00001056 -0.00000860 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.38619216 0.00001928 0.00011124 0.00000000 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.38273237 -0.00007591 -0.00006443 0.00000000 VJTIM 2 Mu2.0005 In4.003 In3.004 -0.38078820 0.00023713 0.00011933 0.00000003 VJTIM 2 Mu2.0006 In4.003 In3.004 -0.37716221 -0.00009918 -0.00009381 0.00000001 VJTIM 2 Mu2.0007 In4.003 In3.004 -0.37478782 0.00011135 0.00014839 0.00000002 VJTIM 2 Mu2.0008 In4.003 In3.004 -0.36986628 -0.00005479 -0.00007892 0.00000000 VJTIM 2 Mu2.0009 In4.003 In3.004 -0.32946961 0.00085915 0.00058167 0.00000050 VJTIM 2 Mu2.0010 In4.003 In3.004 -0.32716693 0.00117673 0.00090088 0.00000106 VJTIM 2 Mu2.0011 In4.003 In3.004 -0.32279778 -0.00001783 -0.00001336 0.00000000 VJTIM 2 Mu2.0012 In4.003 In3.004 -0.31532919 0.00002030 0.00003063 0.00000000 VJTIM 2 Mu2.0001 In4.003 In3.005 -0.52654828 -0.00016387 -0.00019716 0.00000003 VJTIM 2 Mu2.0002 In4.003 In3.005 -0.51808829 0.00135489 0.00154438 0.00000209 VJTIM 2 Mu2.0003 In4.003 In3.005 -0.47530212 0.00009486 0.00005121 0.00000000 VJTIM 2 Mu2.0004 In4.003 In3.005 -0.47184233 0.00004971 -0.00005329 0.00000000 VJTIM 2 Mu2.0005 In4.003 In3.005 -0.46989816 0.00000695 0.00003708 0.00000000 VJTIM 2 Mu2.0006 In4.003 In3.005 -0.46627217 -0.00069726 -0.00091963 0.00000064 VJTIM 2 Mu2.0007 In4.003 In3.005 -0.46389778 -0.00404243 -0.00488801 0.00001976 VJTIM 2 Mu2.0008 In4.003 In3.005 -0.45897624 -0.00200487 -0.00250280 0.00000502 VJTIM 2 Mu2.0009 In4.003 In3.005 -0.41857957 0.00022214 0.00023476 0.00000005 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.41627689 0.00021904 0.00022254 0.00000005 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.41190774 -0.00100615 -0.00129006 0.00000130 VJTIM 2 Mu2.0012 In4.003 In3.005 -0.40443915 0.00865820 0.01058654 0.00009166 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.53503208 0.00015819 0.00017227 0.00000003 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.52657210 -0.00034033 -0.00048786 0.00000017 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.48378592 0.00004263 0.00002104 0.00000000 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.48032614 -0.00011871 -0.00027425 0.00000003 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.47838196 -0.00004195 -0.00002570 0.00000000 VJTIM 2 Mu2.0006 In4.003 In3.006 -0.47475598 0.00054263 0.00079650 0.00000043 VJTIM 2 Mu2.0007 In4.003 In3.006 -0.47238158 0.00158116 0.00190255 0.00000301 VJTIM 2 Mu2.0008 In4.003 In3.006 -0.46746005 0.00275987 0.00319996 0.00000883 VJTIM 2 Mu2.0009 In4.003 In3.006 -0.42706337 0.00002913 0.00006495 0.00000000 VJTIM 2 Mu2.0010 In4.003 In3.006 -0.42476070 -0.00011364 -0.00011545 0.00000001 VJTIM 2 Mu2.0011 In4.003 In3.006 -0.42039155 0.00045850 0.00074601 0.00000034 VJTIM 2 Mu2.0012 In4.003 In3.006 -0.41292295 -0.01244182 -0.01465036 0.00018228 VJTIM 2 Mu2.0001 In4.003 In3.007 -0.56119725 0.00000311 -0.00000157 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.007 -0.55273727 -0.00004321 -0.00005210 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.007 -0.50995109 0.00008571 0.00032570 0.00000003 VJTIM 2 Mu2.0004 In4.003 In3.007 -0.50649131 -0.00009489 -0.00007186 0.00000001 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.50454713 0.00055012 0.00016923 0.00000009 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.50092115 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VJTIM 3 Mu3.0011 In3.007 In1.009 -0.41615418 -0.00171135 -0.00116353 0.00000199 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.41167827 -0.00212003 -0.00158821 0.00000337 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.40734226 0.00008842 0.00013323 0.00000001 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.65391768 -0.00011715 -0.00010686 0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.59560677 0.00046221 0.00038022 0.00000018 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.57588566 -0.00058788 -0.00055223 0.00000032 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.53619476 -0.00052249 -0.00058257 0.00000030 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.53428309 0.00120920 0.00119074 0.00000144 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.52362108 -0.00256299 -0.00203488 0.00000522 VJTIM 3 Mu3.0007 In3.007 In1.010 -0.52137256 -0.00209164 -0.00175518 0.00000367 VJTIM 3 Mu3.0008 In3.007 In1.010 -0.51013220 -0.00137101 -0.00147630 0.00000202 VJTIM 3 Mu3.0009 In3.007 In1.010 -0.50303292 0.00123103 0.00135184 0.00000166 VJTIM 3 Mu3.0010 In3.007 In1.010 -0.48640559 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In4.002 In2.003 -0.38427376 0.00000531 0.00003089 0.00000000 VJTIM 3 Mu3.0004 In4.002 In2.003 -0.34458286 0.00058431 0.00067673 0.00000040 VJTIM 3 Mu3.0005 In4.002 In2.003 -0.34267119 0.00394336 0.00434386 0.00001713 VJTIM 3 Mu3.0006 In4.002 In2.003 -0.33200919 0.00000736 0.00000400 0.00000000 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.32976066 -0.00003063 -0.00004585 0.00000000 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.31852031 0.00039901 0.00044422 0.00000018 VJTIM 3 Mu3.0009 In4.002 In2.003 -0.31142103 0.00044368 0.00053252 0.00000024 VJTIM 3 Mu3.0010 In4.002 In2.003 -0.29479369 -0.00212733 -0.00217271 0.00000462 VJTIM 3 Mu3.0011 In4.002 In2.003 -0.27388145 -0.00093614 -0.00101971 0.00000095 VJTIM 3 Mu3.0012 In4.002 In2.003 -0.26940554 -0.00110116 -0.00120656 0.00000133 VJTIM 3 Mu3.0013 In4.002 In2.003 -0.26506953 -0.00128212 -0.00144758 0.00000186 VJTIM 3 Mu3.0001 In4.002 In2.004 -0.57270324 0.00014073 0.00018377 0.00000003 VJTIM 3 Mu3.0002 In4.002 In2.004 -0.51439233 0.00015722 0.00030151 0.00000005 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.49467121 0.00011017 0.00012091 0.00000001 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.45498032 -0.00009017 -0.00029404 0.00000003 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.45306865 -0.00022168 -0.00027972 0.00000006 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.44240664 0.00038358 0.00042786 0.00000016 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.44015812 0.00049048 0.00055549 0.00000027 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.42891776 0.00051740 0.00057052 0.00000030 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.42181848 -0.00062568 -0.00082911 0.00000052 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.40519115 0.00007615 0.00027615 0.00000002 VJTIM 3 Mu3.0011 In4.002 In2.004 -0.38427890 -0.00014115 -0.00014118 0.00000002 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.37980299 -0.00005306 -0.00006594 0.00000000 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.37546698 -0.00013466 -0.00014751 0.00000002 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.62128026 -0.00016768 -0.00017021 0.00000003 VJTIM 3 Mu3.0002 In4.002 In2.005 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Mu3.0002 In4.002 In2.006 -0.59453535 -0.00035088 -0.00037346 0.00000013 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.57481423 0.00049721 0.00055620 0.00000028 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.53512333 0.00101049 0.00109204 0.00000110 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.53321166 -0.00169851 -0.00172762 0.00000293 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.52254966 0.00115543 0.00117674 0.00000136 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.52030113 0.00156716 0.00161244 0.00000253 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.50906078 0.00167824 0.00181895 0.00000305 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.50196149 -0.00152718 -0.00170816 0.00000261 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.48533416 0.00010552 0.00008528 0.00000001 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.46442191 -0.00025973 -0.00026788 0.00000007 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.45994600 -0.00003273 -0.00003310 0.00000000 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.45560999 -0.00024049 -0.00026137 0.00000006 VJTIM 3 Mu3.0001 In4.003 In2.002 0.15390353 0.00012584 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VJTIM 3 Mu3.0006 In4.003 In2.004 -0.45382963 0.00020001 0.00021969 0.00000004 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.45158111 0.00028664 0.00032701 0.00000009 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.44034075 0.00038703 0.00036252 0.00000014 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.43324147 -0.00024584 -0.00051827 0.00000013 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.41661414 -0.00043105 0.00007525 -0.00000003 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.39570189 -0.00003083 -0.00002149 0.00000000 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.39122598 0.00000594 0.00000968 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.38688997 -0.00007674 -0.00008274 0.00000001 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.63270325 -0.00006823 -0.00010389 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.57439234 -0.00057984 -0.00075711 0.00000044 VJTIM 3 Mu3.0003 In4.003 In2.005 -0.55467122 -0.00020268 -0.00015542 0.00000003 VJTIM 3 Mu3.0004 In4.003 In2.005 -0.51498032 0.00079437 0.00101194 0.00000080 VJTIM 3 Mu3.0005 In4.003 In2.005 -0.51306865 0.00609287 0.00649110 0.00003955 VJTIM 3 Mu3.0006 In4.003 In2.005 -0.50240665 -0.00030210 -0.00028679 0.00000009 VJTIM 3 Mu3.0007 In4.003 In2.005 -0.50015812 -0.00047754 -0.00048053 0.00000023 VJTIM 3 Mu3.0008 In4.003 In2.005 -0.48891777 -0.00061889 -0.00068308 0.00000042 VJTIM 3 Mu3.0009 In4.003 In2.005 -0.48181849 0.00061244 0.00065110 0.00000040 VJTIM 3 Mu3.0010 In4.003 In2.005 -0.46519115 -0.00066829 -0.00024745 0.00000017 VJTIM 3 Mu3.0011 In4.003 In2.005 -0.44427891 0.00018304 0.00019446 0.00000004 VJTIM 3 Mu3.0012 In4.003 In2.005 -0.43980300 0.00007665 0.00006415 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.005 -0.43546699 0.00023685 0.00026260 0.00000006 VJTIM 3 Mu3.0001 In4.003 In2.006 -0.66426924 0.00013861 0.00012982 0.00000002 VJTIM 3 Mu3.0002 In4.003 In2.006 -0.60595834 -0.00036431 -0.00028503 0.00000010 VJTIM 3 Mu3.0003 In4.003 In2.006 -0.58623722 0.00050599 0.00046217 0.00000023 VJTIM 3 Mu3.0004 In4.003 In2.006 -0.54654632 0.00037506 0.00039964 0.00000015 VJTIM 3 Mu3.0005 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0.00000010 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.24793682 0.00015071 0.00014379 0.00000002 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.24439255 -0.00035112 -0.00038072 0.00000013 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.24166077 -0.00052562 -0.00052226 0.00000027 VJTIM 4 Mu4.0008 In3.004 In2.003 -0.23579726 -0.00035661 -0.00032512 0.00000012 VJTIM 4 Mu4.0009 In3.004 In2.003 -0.19501398 0.00197060 0.00161660 0.00000319 VJTIM 4 Mu4.0010 In3.004 In2.003 -0.19389639 -0.00103928 -0.00080010 0.00000083 VJTIM 4 Mu4.0011 In3.004 In2.003 -0.18967980 -0.00114731 -0.00106847 0.00000123 VJTIM 4 Mu4.0012 In3.004 In2.003 -0.18162963 0.00038045 0.00033896 0.00000013 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.41387015 -0.00016534 -0.00023333 0.00000004 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.40657687 0.00000516 0.00000362 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.36057542 -0.00075034 -0.00064749 0.00000049 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.35948057 -0.00024485 -0.00028211 0.00000007 VJTIM 4 Mu4.0005 In3.004 In2.004 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Mu4.0006 In3.004 In2.005 -0.40336702 -0.00016037 -0.00017168 0.00000003 VJTIM 4 Mu4.0007 In3.004 In2.005 -0.40063525 0.00067331 0.00072878 0.00000049 VJTIM 4 Mu4.0008 In3.004 In2.005 -0.39477173 0.00087208 0.00093469 0.00000082 VJTIM 4 Mu4.0009 In3.004 In2.005 -0.35398845 0.00037266 0.00023273 0.00000009 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.35287086 -0.00030013 -0.00022817 0.00000007 VJTIM 4 Mu4.0011 In3.004 In2.005 -0.34865427 0.00043334 0.00050168 0.00000022 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.34060411 -0.00019797 -0.00022494 0.00000004 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.49401316 0.00000778 -0.00000571 0.00000000 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.48671988 -0.00107681 -0.00104050 0.00000112 VJTIM 4 Mu4.0003 In3.004 In2.006 -0.44071843 0.00001700 0.00002747 0.00000000 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.43962358 -0.00074491 -0.00085380 0.00000064 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.43847729 0.00003140 0.00004243 0.00000000 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.43493301 -0.00051966 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In2.002 0.29686157 -0.00093896 0.00110300 -0.00000104 VJTIM 4 Mu4.0001 In3.005 In2.003 -0.39258266 -0.00018824 -0.00023661 0.00000004 VJTIM 4 Mu4.0002 In3.005 In2.003 -0.38528937 -0.00103482 -0.00125225 0.00000130 VJTIM 4 Mu4.0003 In3.005 In2.003 -0.33928792 0.00002851 0.00004141 0.00000000 VJTIM 4 Mu4.0004 In3.005 In2.003 -0.33819307 0.00018848 0.00015574 0.00000003 VJTIM 4 Mu4.0005 In3.005 In2.003 -0.33704678 0.00006048 0.00008941 0.00000001 VJTIM 4 Mu4.0006 In3.005 In2.003 -0.33350251 0.00080235 0.00104041 0.00000083 VJTIM 4 Mu4.0007 In3.005 In2.003 -0.33077073 0.00352079 0.00416888 0.00001468 VJTIM 4 Mu4.0008 In3.005 In2.003 -0.32490722 0.00225933 0.00273031 0.00000617 VJTIM 4 Mu4.0009 In3.005 In2.003 -0.28412394 -0.00129733 -0.00144337 0.00000187 VJTIM 4 Mu4.0010 In3.005 In2.003 -0.28300635 0.00089411 0.00097943 0.00000088 VJTIM 4 Mu4.0011 In3.005 In2.003 -0.27878976 -0.00045350 -0.00055981 0.00000025 VJTIM 4 Mu4.0012 In3.005 In2.003 -0.27073960 -0.00683613 -0.00793660 0.00005426 VJTIM 4 Mu4.0001 In3.005 In2.004 -0.50298011 0.00007278 0.00009052 0.00000001 VJTIM 4 Mu4.0002 In3.005 In2.004 -0.49568683 0.00299100 0.00322603 0.00000965 VJTIM 4 Mu4.0003 In3.005 In2.004 -0.44968538 -0.00052447 -0.00055941 0.00000029 VJTIM 4 Mu4.0004 In3.005 In2.004 -0.44859053 0.00064383 0.00069027 0.00000044 VJTIM 4 Mu4.0005 In3.005 In2.004 -0.44744423 -0.00059803 -0.00064950 0.00000039 VJTIM 4 Mu4.0006 In3.005 In2.004 -0.44389996 -0.00037619 -0.00051627 0.00000019 VJTIM 4 Mu4.0007 In3.005 In2.004 -0.44116819 0.00300439 0.00360217 0.00001082 VJTIM 4 Mu4.0008 In3.005 In2.004 -0.43530467 -0.00543632 -0.00637354 0.00003465 VJTIM 4 Mu4.0009 In3.005 In2.004 -0.39452139 -0.00004310 -0.00005781 0.00000000 VJTIM 4 Mu4.0010 In3.005 In2.004 -0.39340381 0.00014616 0.00014735 0.00000002 VJTIM 4 Mu4.0011 In3.005 In2.004 -0.38918722 -0.00111307 -0.00133486 0.00000149 VJTIM 4 Mu4.0012 In3.005 In2.004 -0.38113705 -0.00418948 -0.00509391 0.00002134 VJTIM 4 Mu4.0001 In3.005 In2.005 -0.55155713 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In3.005 In2.006 -0.57582984 0.00007136 0.00008978 0.00000001 VJTIM 4 Mu4.0003 In3.005 In2.006 -0.52982839 0.00125788 0.00121061 0.00000152 VJTIM 4 Mu4.0004 In3.005 In2.006 -0.52873354 0.00104851 0.00116099 0.00000122 VJTIM 4 Mu4.0005 In3.005 In2.006 -0.52758725 0.00162908 0.00159015 0.00000259 VJTIM 4 Mu4.0006 In3.005 In2.006 -0.52404297 -0.00070466 -0.00078008 0.00000055 VJTIM 4 Mu4.0007 In3.005 In2.006 -0.52131120 0.00181630 0.00193616 0.00000352 VJTIM 4 Mu4.0008 In3.005 In2.006 -0.51544769 0.00205530 0.00214243 0.00000440 VJTIM 4 Mu4.0009 In3.005 In2.006 -0.47466440 0.00015773 0.00015278 0.00000002 VJTIM 4 Mu4.0010 In3.005 In2.006 -0.47354682 -0.00032587 -0.00031899 0.00000010 VJTIM 4 Mu4.0011 In3.005 In2.006 -0.46933023 0.00038173 0.00041132 0.00000016 VJTIM 4 Mu4.0012 In3.005 In2.006 -0.46128006 -0.00014070 -0.00013506 0.00000002 VJTIM 4 Mu4.0001 In3.006 In2.002 0.22656584 -0.00004286 0.00004410 0.00000000 VJTIM 4 Mu4.0002 In3.006 In2.002 0.23385912 0.00004936 -0.00006037 0.00000000 VJTIM 4 Mu4.0003 In3.006 In2.002 0.27986058 0.00000949 -0.00001727 0.00000000 VJTIM 4 Mu4.0004 In3.006 In2.002 0.28095543 0.00010697 -0.00010082 -0.00000001 VJTIM 4 Mu4.0005 In3.006 In2.002 0.28210172 0.00003054 -0.00003286 0.00000000 VJTIM 4 Mu4.0006 In3.006 In2.002 0.28564599 0.00020555 -0.00026778 -0.00000006 VJTIM 4 Mu4.0007 In3.006 In2.002 0.28837776 0.00030727 -0.00038341 -0.00000012 VJTIM 4 Mu4.0008 In3.006 In2.002 0.29424128 -0.00015695 0.00029852 -0.00000005 VJTIM 4 Mu4.0001 In3.006 In2.003 -0.40106646 0.00010744 0.00015500 0.00000002 VJTIM 4 Mu4.0002 In3.006 In2.003 -0.39377318 0.00023419 0.00032397 0.00000008 VJTIM 4 Mu4.0003 In3.006 In2.003 -0.34777172 0.00002173 0.00002491 0.00000000 VJTIM 4 Mu4.0004 In3.006 In2.003 -0.34667688 -0.00035750 -0.00048445 0.00000017 VJTIM 4 Mu4.0005 In3.006 In2.003 -0.34553058 0.00003857 0.00002582 0.00000000 VJTIM 4 Mu4.0006 In3.006 In2.003 -0.34198631 -0.00083517 -0.00102862 0.00000086 VJTIM 4 Mu4.0007 In3.006 In2.003 -0.33925454 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In3.006 In2.004 -0.44378848 0.00465565 0.00530140 0.00002468 VJTIM 4 Mu4.0009 In3.006 In2.004 -0.40300520 -0.00009129 -0.00009962 0.00000001 VJTIM 4 Mu4.0010 In3.006 In2.004 -0.40188761 0.00002519 0.00002388 0.00000000 VJTIM 4 Mu4.0011 In3.006 In2.004 -0.39767102 0.00114195 0.00140022 0.00000160 VJTIM 4 Mu4.0012 In3.006 In2.004 -0.38962086 0.00677559 0.00789256 0.00005348 VJTIM 4 Mu4.0001 In3.006 In2.005 -0.56004093 0.00023834 0.00032402 0.00000008 VJTIM 4 Mu4.0002 In3.006 In2.005 -0.55274765 0.00140223 0.00149852 0.00000210 VJTIM 4 Mu4.0003 In3.006 In2.005 -0.50674620 -0.00014647 -0.00011583 0.00000002 VJTIM 4 Mu4.0004 In3.006 In2.005 -0.50565135 0.00004833 -0.00002870 0.00000000 VJTIM 4 Mu4.0005 In3.006 In2.005 -0.50450505 -0.00018137 -0.00015315 0.00000003 VJTIM 4 Mu4.0006 In3.006 In2.005 -0.50096078 -0.00156547 -0.00192610 0.00000302 VJTIM 4 Mu4.0007 In3.006 In2.005 -0.49822901 -0.00041292 -0.00045623 0.00000019 VJTIM 4 Mu4.0008 In3.006 In2.005 -0.49236550 -0.00536810 -0.00628462 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VJTIM 4 Mu4.0011 In4.003 In1.008 -0.37521074 0.00031655 0.00037219 0.00000012 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.36716057 -0.00008123 -0.00009373 0.00000001 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.51624388 -0.00011644 -0.00022052 0.00000003 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.50895060 0.00160009 0.00170619 0.00000273 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.46294914 0.00017191 0.00019622 0.00000003 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.46185429 0.00018641 0.00005171 0.00000001 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.46070800 0.00025989 0.00029776 0.00000008 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.45716373 -0.00012592 0.00003222 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.45443196 0.00522329 0.00576457 0.00003011 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.44856844 -0.00201051 -0.00221070 0.00000444 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.40778516 0.00001939 -0.00002334 0.00000000 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.40666758 0.00000216 0.00002330 0.00000000 VJTIM 4 Mu4.0011 In4.003 In1.009 -0.40245099 -0.00177455 -0.00169683 0.00000301 VJTIM 4 Mu4.0012 In4.003 In1.009 -0.39440082 -0.00698993 -0.00779698 0.00005450 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.56558305 -0.00026029 -0.00038543 0.00000010 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.55828976 0.00245360 0.00251843 0.00000618 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.51228831 0.00030671 0.00027925 0.00000009 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.51119346 -0.00006891 -0.00030329 0.00000002 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.51004717 0.00045284 0.00043870 0.00000020 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.50650290 0.00036998 0.00026192 0.00000010 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.50377113 0.00688368 0.00767968 0.00005286 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.49790761 0.00038181 0.00042595 0.00000016 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.45712433 0.00005990 0.00001872 0.00000000 VJTIM 4 Mu4.0010 In4.003 In1.010 -0.45600674 -0.00018039 -0.00017747 0.00000003 VJTIM 4 Mu4.0011 In4.003 In1.010 -0.45179015 0.00167860 0.00165576 0.00000278 VJTIM 4 Mu4.0012 In4.003 In1.010 -0.44373999 0.00456150 0.00510936 0.00002331 ATVX 1 Mu1.0083 Se1.034 1.64050138 0.04615675 -0.02604916 -0.00120234 ATVX 1 Mu1.0091 Se1.034 1.64752177 -0.05682879 0.03325516 -0.00188985 AIVX 1 Mu1.0001 In1.008 Se1.014 0.27253768 0.00000105 -0.00000248 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.014 0.24529743 -0.00000108 0.00000362 0.00000000 AIVX 1 Mu1.0002 In1.009 Se1.014 0.28017218 -0.00000185 0.00000758 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.014 0.19595826 0.00000510 -0.00000563 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.014 0.23083302 -0.00000102 0.00000277 0.00000000 AIVX 1 Mu1.0003 In1.010 Se1.014 0.29990646 0.00004003 -0.00011981 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.015 0.27728638 -0.00000106 -0.00000424 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.015 0.22794721 -0.00000159 0.00000420 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.015 0.26282197 0.00000578 -0.00000847 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.016 0.29006132 -0.00000696 0.00001100 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.016 0.24072216 0.00000391 -0.00000459 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.016 0.27559691 -0.00001092 0.00001676 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.017 0.29382033 0.00000619 -0.00000840 0.00000000 AIVX 1 Mu1.0001 In2.004 Se2.009 0.27685708 -0.00000065 -0.00000127 0.00000000 AIVX 1 Mu1.0001 In2.005 Se2.009 0.22828007 -0.00000145 -0.00000104 0.00000000 AIVX 1 Mu1.0002 In2.005 Se2.009 0.26315482 0.00000569 -0.00001090 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.009 0.19671407 -0.00000339 0.00000360 0.00000000 AIVX 1 Mu1.0002 In2.006 Se2.009 0.23158882 -0.00000105 0.00000364 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.010 0.28095159 -0.00000490 0.00000770 0.00000000 AIVX 1 Mu1.0001 In3.005 Se3.011 0.24332566 -0.00000043 -0.00000069 0.00000000 AIVX 1 Mu1.0002 In3.005 Se3.011 0.27820042 0.00001858 -0.00003302 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.011 0.23484185 -0.00000790 0.00001101 0.00000000 AIVX 1 Mu1.0002 In3.006 Se3.011 0.26971661 -0.00001176 0.00002306 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.011 0.20867668 0.00000366 -0.00000218 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.011 0.24355144 -0.00000166 0.00000162 0.00000000 AIVX 1 Mu1.0001 In3.005 Se3.012 0.28492187 -0.00000162 -0.00000569 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.012 0.27643807 -0.00000048 0.00000238 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.012 0.25027290 -0.00000166 0.00000326 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.012 0.28514765 0.00001224 -0.00001619 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.013 0.28351451 0.00000308 -0.00000143 0.00000000 AIVX 1 Mu1.0001 In4.002 Se4.006 0.28254186 -0.00000480 0.00001063 0.00000000 AIVX 1 Mu1.0001 In4.003 Se4.006 0.27111887 -0.00000058 -0.00000710 0.00000000 AIVX 2 Mu2.0001 In2.005 Se1.014 0.29989608 0.00006056 -0.00015314 -0.00000001 AIVX 2 Mu2.0001 In2.006 Se1.014 0.26833008 -0.00000140 0.00000447 0.00000000 AIVX 2 Mu2.0002 In2.006 Se1.014 0.27580369 0.00000196 -0.00000216 0.00000000 AIVX 2 Mu2.0003 In2.006 Se1.014 0.28569135 -0.00001035 0.00001442 0.00000000 AIVX 3 Mu3.0003 In3.004 Se1.024 0.70310222 -0.03090887 0.03303875 -0.00102119 AIVX 3 Mu3.0009 In3.004 Se1.024 0.75611235 -0.03268593 0.03355894 -0.00109691 AIVX 3 Mu3.0003 In1.008 Se3.018 0.66310109 -0.02320984 0.02564626 -0.00059525 AIVX 3 Mu3.0009 In1.008 Se3.018 0.71611122 -0.02449065 0.02600667 -0.00063692 AIVX 4 Mu4.0001 In2.006 Se3.011 0.26902363 0.00000502 -0.00001054 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.011 0.29262029 -0.00001003 0.00001328 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.27398999 0.00016201 -0.00020136 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.27458137 -0.00014913 0.00018317 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29159239 -0.00014094 0.00018509 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24301537 0.00014438 -0.00016143 -0.00000002 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28930235 0.00000630 -0.00000809 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27500433 0.00124470 -0.00154471 -0.00000192 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28777927 -0.00018734 0.00022689 -0.00000004 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.21144938 0.00000194 -0.00000214 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.25773636 -0.00003582 0.00004361 0.00000000 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.26931405 -0.00002017 0.00002554 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.24343833 -0.00204716 0.00239130 -0.00000490 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.28972531 -0.00000719 0.00000924 0.00000000 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.25621327 0.00001066 -0.00001276 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.28389743 0.00000559 -0.00000595 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27474580 -0.00129863 0.00160896 -0.00000209 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28670841 0.00017234 -0.00017706 -0.00000003 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28777984 -0.00087056 0.00108814 -0.00000095 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27635685 -0.00044872 0.00056522 -0.00000025 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29696154 0.00116281 -0.00148025 -0.00000172 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26461112 -0.00018619 0.00022860 -0.00000004 VJAIP 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29660007 -0.00045646 0.00059403 -0.00000027 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28238429 -0.00010962 0.00014647 -0.00000002 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23304512 -0.00010947 0.00011965 -0.00000001 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28694181 0.00055091 -0.00074452 -0.00000041 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26503407 0.00120966 -0.00151914 -0.00000184 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27780901 0.00014216 -0.00017086 -0.00000002 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29514161 -0.00015205 0.00019590 -0.00000003 VJAIP 2 Mu2.0001 Se2.009 In1.010 In1.010 0.29634154 0.00025976 -0.00033448 -0.00000009 VJAIP 2 Mu2.0001 Se2.009 In2.005 In2.005 0.29693292 0.00094616 -0.00122986 -0.00000116 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26536692 0.00119311 -0.00150124 -0.00000179 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23380092 0.00177729 -0.00208362 -0.00000370 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.28769761 -0.00043646 0.00059356 -0.00000026 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28041252 0.00086955 -0.00110555 -0.00000096 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27192871 -0.00012247 0.00016394 -0.00000002 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27732954 0.00019547 -0.00021116 -0.00000004 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24576354 -0.00001161 0.00001333 0.00000000 VJAIP 2 Mu2.0002 Se3.011 In3.007 In2.006 0.29966023 -0.00001095 0.00001509 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28735976 0.00103654 -0.00133833 -0.00000139 VJAIP 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29795259 0.00027122 -0.00035379 -0.00000010 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27732174 0.00033552 -0.00038282 -0.00000013 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27839317 -0.00002724 0.00003875 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29853617 0.00002756 -0.00004062 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26697018 0.00001318 -0.00000965 0.00000000 VJAIP 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29895913 0.00025785 -0.00033498 -0.00000009 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27807754 -0.00066364 0.00085269 -0.00000057 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28013272 -0.00002655 0.00003119 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.28072410 0.00002485 -0.00003092 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29773512 0.00006291 -0.00007601 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24915811 -0.00006639 0.00008089 -0.00000001 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29644720 0.00000552 -0.00000705 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29075432 -0.00006839 0.00007388 -0.00000001 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.21759211 0.00000342 -0.00000372 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.26488120 0.00010246 -0.00012403 -0.00000001 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.27893970 -0.00000748 0.00000912 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.25918832 -0.00007305 0.00010096 -0.00000001 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.29242993 0.00000045 -0.00000043 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.29004016 0.00000939 -0.00001125 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29038585 0.00007240 -0.00007837 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27103168 0.00002064 -0.00003207 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29411387 -0.00008170 0.00011347 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26254787 0.00002230 -0.00002324 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29453682 -0.00013742 0.00019421 -0.00000003 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26794870 0.00034258 -0.00039502 -0.00000014 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29993765 0.00003827 -0.00003392 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23638270 -0.00000616 0.00000637 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29124804 0.00001007 -0.00001329 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26837165 -0.00062528 0.00080272 -0.00000050 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28114659 0.00001426 -0.00001910 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29999474 -0.00006928 0.00008754 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28857175 0.00006130 -0.00008410 -0.00000001 VJAIP 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29967912 -0.00004896 0.00005034 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28932756 0.00022227 -0.00028857 -0.00000006 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27075968 0.00005528 -0.00007139 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28853285 0.00006026 -0.00007310 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23919369 0.00006118 -0.00007449 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29405903 -0.00012983 0.00015869 -0.00000002 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28078990 -0.00006288 0.00006620 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28101281 -0.00006794 0.00007548 -0.00000001 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24944682 0.00007184 -0.00009748 -0.00000001 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29159239 0.00030229 -0.00038962 -0.00000012 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24301537 -0.00026067 0.00029439 -0.00000008 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28930235 0.00000027 -0.00000035 0.00000000 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27500433 0.00057585 -0.00070158 -0.00000040 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28777927 0.00029681 -0.00035622 -0.00000011 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27474580 -0.00057173 0.00069244 -0.00000040 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28670841 0.00028617 -0.00030458 -0.00000009 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28777984 -0.00128388 0.00158786 -0.00000204 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27635685 -0.00065462 0.00081205 -0.00000053 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29696154 0.00172494 -0.00214204 -0.00000369 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26461112 0.00000796 -0.00000687 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29660007 0.00005233 -0.00006683 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28238429 0.00027615 -0.00036063 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23304512 0.00024709 -0.00027860 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28694181 0.00004711 -0.00005809 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26503407 0.00051008 -0.00063016 -0.00000032 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27780901 -0.00028938 0.00034887 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29514161 0.00016500 -0.00022071 -0.00000004 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26536692 0.00050789 -0.00063046 -0.00000032 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28041252 0.00127994 -0.00161100 -0.00000206 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27192871 -0.00017639 0.00023052 -0.00000004 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27732954 0.00027546 -0.00030473 -0.00000008 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24576354 -0.00001597 0.00001789 0.00000000 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.29966023 -0.00000575 0.00000814 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28735976 0.00153535 -0.00192700 -0.00000296 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29795259 0.00032581 -0.00042738 -0.00000014 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27732174 0.00013115 -0.00015026 -0.00000002 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27839317 -0.00004214 0.00005652 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29853617 0.00002398 -0.00003005 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26697018 -0.00002010 0.00002415 0.00000000 VJAIM 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29895913 -0.00040603 0.00053575 -0.00000022 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27807754 0.00098542 -0.00123960 -0.00000122 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29773512 -0.00001407 0.00002228 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24915811 -0.00000415 0.00000446 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29644720 0.00000021 -0.00000028 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29075432 0.00000945 -0.00001247 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29038585 -0.00001103 0.00001487 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27103168 0.00004930 -0.00006643 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29411387 -0.00002328 0.00003800 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26254787 -0.00000400 0.00000296 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29453682 0.00022200 -0.00031544 -0.00000007 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26794870 0.00012280 -0.00014023 -0.00000002 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29993765 -0.00011786 0.00014255 -0.00000002 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23638270 -0.00000597 0.00000676 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29124804 -0.00000230 0.00000282 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26837165 0.00093090 -0.00117110 -0.00000109 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28114659 0.00000415 -0.00000484 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29999474 -0.00004078 0.00007754 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28857175 0.00001686 -0.00002337 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29967912 0.00013719 -0.00016865 -0.00000002 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28932756 -0.00034128 0.00045252 -0.00000015 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27075968 0.00000188 -0.00000301 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28853285 -0.00001419 0.00002271 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23919369 0.00000395 -0.00000408 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29405903 -0.00001109 0.00001470 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28078990 0.00000415 -0.00000552 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28101281 0.00001401 -0.00001812 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9920 1.9914 1.9900 1.9891 1.9850 1.9844 1.9784 1.9764 1.9735 1 FE 1s 0.5833 -0.0978 -0.0002 0.1025 0.0005 -0.0077 -0.1204 -0.0010 -0.1122 0.0023 2 FE 1s 1.0305 -0.1864 -0.0005 0.1879 0.0009 -0.0141 -0.2196 -0.0019 -0.2289 0.0047 3 FE 1s 0.6666 -0.1197 -0.0001 0.1666 0.0005 -0.0153 -0.2387 -0.0016 -0.1599 0.0032 4 FE 1s 0.0720 0.1553 0.0003 -0.0934 -0.0006 0.0036 0.0549 0.0009 0.2197 -0.0037 5 FE 1s -0.0119 -0.0202 -0.0001 -0.0069 -0.0001 0.0009 0.0154 0.0001 -0.0575 0.0010 6 FE 1s 0.0063 -0.0087 -0.0001 -0.0143 0.0001 0.0029 0.0448 0.0001 0.0051 -0.0001 7 FE 2px 0.0000 0.0001 0.0597 -0.0008 0.1146 -0.0902 0.0053 -0.0111 0.0005 0.0211 8 FE 2px 0.0000 0.0010 0.3918 -0.0049 0.7580 -0.6046 0.0358 -0.0760 0.0038 0.1452 9 FE 2px 0.0000 0.0003 0.2152 -0.0024 0.3748 -0.3440 0.0206 -0.0218 0.0014 0.0587 10 FE 2px 0.0001 -0.0007 0.0682 -0.0013 0.0472 0.1141 -0.0076 0.0162 -0.0010 -0.0536 11 FE 2px 0.0001 0.0000 0.0349 -0.0018 0.1466 0.2599 -0.0171 -0.0610 0.0010 0.0186 12 FE 2pz -0.0001 -0.0742 -0.0018 -0.1162 -0.0004 -0.0050 -0.0694 0.0001 0.0387 -0.0007 13 FE 2pz -0.0004 -0.4876 -0.0119 -0.7694 -0.0030 -0.0336 -0.4677 0.0010 0.2648 -0.0051 14 FE 2pz -0.0073 -0.2628 -0.0062 -0.3884 -0.0017 -0.0202 -0.2879 0.0004 0.1200 -0.0024 15 FE 2pz 0.0181 -0.0979 -0.0008 -0.0756 0.0012 0.0166 0.2602 -0.0004 -0.0775 0.0014 16 FE 2pz 0.0261 -0.0112 -0.0004 -0.0671 0.0003 0.0107 0.1712 0.0001 0.0150 -0.0002 17 FE 3d0 0.0078 0.0090 -0.0003 0.0046 -0.0003 -0.0009 0.0061 -0.0007 0.0593 -0.0032 18 FE 3d0 0.0084 0.0068 -0.0001 -0.0018 -0.0002 0.0006 0.0191 -0.0002 0.0302 -0.0014 19 FE 3d0 0.0043 0.0006 -0.0002 -0.0218 -0.0003 0.0012 0.0201 0.0004 -0.0052 0.0003 20 FE 3d1+ 0.0001 0.0005 -0.0353 0.0000 0.0505 0.0643 -0.0043 -0.0649 0.0034 0.1280 21 FE 3d1+ 0.0000 0.0005 -0.0224 -0.0003 0.0599 0.0821 -0.0053 -0.0511 0.0019 0.0658 22 FE 3d1+ 0.0001 0.0000 0.0224 -0.0010 0.0940 0.1689 -0.0113 -0.0483 0.0011 0.0427 23 FE 3d2+ 0.0001 -0.0002 0.0150 0.0002 -0.0376 -0.0434 0.0028 -0.0749 -0.0008 -0.0669 24 FE 3d2+ 0.0002 -0.0004 0.0077 0.0005 -0.0393 -0.0515 0.0031 -0.0518 -0.0007 -0.0357 25 FE 3d2+ -0.0002 -0.0002 -0.0157 0.0013 -0.1064 -0.1895 0.0125 0.0409 -0.0018 -0.0646 26 FE 4f0 -0.0003 0.0000 0.0001 -0.0016 0.0006 0.0009 -0.0015 -0.0001 0.0002 0.0002 27 FE 4f1+ -0.0001 0.0000 0.0007 0.0002 -0.0014 0.0014 -0.0007 0.0008 -0.0001 -0.0034 28 FE 4f2+ 0.0001 -0.0001 -0.0020 -0.0004 -0.0003 -0.0012 0.0008 0.0035 0.0001 0.0027 29 FE 4f3+ 0.0001 0.0015 0.0001 0.0000 0.0001 -0.0002 -0.0008 0.0000 0.0008 0.0000 30 H1 1s 0.0002 0.0392 0.0649 -0.0499 -0.0681 -0.0152 -0.0057 0.0011 -0.1265 0.2005 31 H1 1s 0.0004 -0.0105 0.0141 -0.0196 0.0385 0.0888 0.0303 -0.0104 -0.0528 0.0944 32 H2 1s 0.0003 0.0810 -0.0651 -0.0995 0.0669 0.0137 -0.0146 -0.0033 -0.2659 -0.1918 33 H2 1s 0.0006 -0.0206 -0.0148 -0.0378 -0.0381 -0.0820 0.0775 0.0101 -0.1117 -0.0907 34 O1 1s -0.0317 -0.2069 -0.3222 0.1276 0.1696 -0.0256 0.0533 0.0288 0.0005 0.0363 35 O1 1s 0.0367 0.2392 0.3922 -0.1467 -0.1545 0.1060 -0.0648 -0.0791 0.0109 -0.0748 36 O1 2px -0.0161 -0.0208 -0.0180 -0.0415 -0.0555 -0.0354 0.0098 0.0055 -0.2592 0.4067 37 O1 2px -0.0159 -0.0184 -0.0380 -0.0223 -0.0560 -0.0705 -0.0101 0.0111 -0.2045 0.3318 38 O1 2px 0.0004 0.0205 -0.0129 -0.0027 -0.0806 -0.1295 -0.0206 0.0182 -0.0116 0.0497 39 O23 1s -0.0635 -0.4250 0.3194 0.2489 -0.1640 0.0356 0.1008 -0.0286 -0.0007 -0.0359 40 O23 1s 0.0736 0.4921 -0.3891 -0.2849 0.1487 -0.1176 -0.1084 0.0785 0.0252 0.0735 41 O23 2px 0.0163 0.0205 0.0424 0.0421 0.0061 0.0184 -0.0099 0.7084 0.2686 0.2276 42 O23 2px 0.0161 0.0186 0.0180 0.0235 -0.0101 -0.0273 0.0153 0.5959 0.2127 0.1910 43 O23 2px -0.0006 -0.0206 -0.0326 0.0058 -0.1692 -0.2977 0.0485 0.1697 0.0113 0.0042 44 O23 2py 0.0280 0.0367 -0.0437 0.0738 -0.0678 -0.0529 -0.0082 -0.3973 0.4731 0.3174 45 O23 2py 0.0277 0.0330 -0.0529 0.0410 -0.0587 -0.0626 0.0306 -0.3268 0.3747 0.2571 46 O23 2py -0.0007 -0.0355 0.0038 0.0061 0.0053 0.0291 0.0488 -0.0760 0.0234 0.0536 47 N1 1s 0.0214 -0.0166 0.0127 -0.0582 0.0549 0.1034 0.1343 -0.0162 0.0038 0.0164 48 N1 2px -0.0457 0.0404 -0.0304 0.1352 -0.1314 -0.2533 -0.3225 0.0351 -0.0058 -0.0405 49 N1 2px -0.0380 0.0349 -0.0682 0.1120 -0.2105 -0.4013 -0.2523 0.0654 0.0003 -0.0429 50 N1 2py -0.0791 0.0699 -0.0571 0.2341 -0.2365 -0.4565 -0.5571 0.0705 -0.0101 -0.0699 51 N1 2py -0.0656 0.0598 -0.0555 0.1921 -0.2453 -0.4637 -0.4517 0.0635 0.0006 -0.0811 52 N1 2pz -0.0635 0.0547 -0.0474 0.1876 -0.1946 -0.3744 -0.4450 0.0498 -0.0105 -0.0575 53 N1 2pz -0.0781 0.0770 -0.0514 0.2327 -0.2121 -0.4136 -0.5512 0.0738 0.0089 -0.0622 54 N2 1s 0.0107 -0.0083 -0.0133 -0.0281 -0.0545 -0.0901 0.0766 0.0166 0.0011 -0.0164 55 N2 2px 0.0453 -0.0404 -0.0672 -0.1303 -0.2685 -0.4581 0.3697 0.0805 0.0019 -0.0810 56 N2 2px 0.0375 -0.0345 -0.0842 -0.1054 -0.3161 -0.5499 0.3155 0.0892 -0.0047 -0.0916 57 N2 2pz -0.0315 0.0273 0.0491 0.0902 0.1932 0.3300 -0.2569 -0.0512 -0.0025 0.0577 58 N2 2pz -0.0388 0.0385 0.0537 0.1125 0.2104 0.3590 -0.3132 -0.0754 0.0075 0.0617 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.8789 1.0288 0.9835 0.0239 0.0200 0.0200 0.0179 0.0136 0.0102 0.0101 1 FE 1s -0.0028 0.0003 0.0000 0.1554 -0.0031 0.1298 -0.0021 0.1675 0.0433 0.1291 2 FE 1s -0.0048 0.0008 0.0001 0.4134 -0.0091 0.3751 -0.0060 0.5037 0.1434 0.4290 3 FE 1s -0.0076 0.0002 0.0000 0.1383 -0.0001 0.0290 -0.0008 0.0029 -0.0345 -0.1071 4 FE 1s 0.0602 -0.0027 0.0005 -1.2027 0.0217 -1.0299 0.0184 -1.6209 -0.5512 -1.6676 5 FE 1s -0.0105 0.0009 -0.0002 0.2522 -0.0052 0.2749 -0.0050 0.4934 0.2679 0.8192 6 FE 1s -0.0034 0.0000 0.0000 0.0056 0.0006 -0.0128 0.0003 -0.0292 -0.0332 -0.1017 7 FE 2px 0.0000 -0.0012 0.0024 0.0003 -0.0275 -0.0009 0.0042 0.0003 -0.0634 0.0204 8 FE 2px -0.0002 -0.0087 0.0175 0.0026 -0.2240 -0.0074 0.0361 0.0026 -0.5532 0.1786 9 FE 2px -0.0001 0.0114 -0.0057 -0.0007 0.0819 0.0027 0.0042 -0.0013 0.3373 -0.1094 10 FE 2px 0.0000 -0.0162 -0.0094 -0.0045 0.3334 0.0098 -0.1316 -0.0042 0.7826 -0.2507 11 FE 2px 0.0002 -0.0586 0.0456 0.0000 -0.0835 -0.0035 0.0132 -0.0008 0.1036 -0.0350 12 FE 2pz 0.0022 0.0000 0.0000 -0.0315 -0.0003 -0.0014 0.0001 0.0105 0.0269 0.0827 13 FE 2pz 0.0161 0.0000 0.0001 -0.2551 -0.0022 -0.0153 0.0007 0.0847 0.2330 0.7182 14 FE 2pz 0.0040 -0.0001 0.0001 0.0460 0.0022 -0.0348 0.0003 -0.0712 -0.1509 -0.4653 15 FE 2pz -0.0361 0.0003 -0.0001 0.4537 -0.0002 0.0981 -0.0019 0.0052 -0.3071 -0.9488 16 FE 2pz 0.0125 -0.0002 -0.0001 -0.0189 -0.0024 0.0309 -0.0005 0.0574 0.0838 0.2539 17 FE 3d0 1.1798 -0.0062 -0.0030 0.6671 0.0303 -0.5308 0.0028 -0.2582 0.0518 0.1762 18 FE 3d0 0.4202 -0.0013 -0.0006 -0.7903 -0.0412 0.7439 -0.0045 0.4019 -0.0975 -0.3276 19 FE 3d0 0.0514 0.0002 0.0001 -0.2910 -0.0128 0.2483 -0.0019 0.1069 0.0207 0.0689 20 FE 3d1+ 0.0001 0.4961 -1.1594 -0.0036 0.1584 0.0066 0.1220 -0.0016 0.1174 -0.0446 21 FE 3d1+ 0.0000 0.1322 -0.3227 0.0031 -0.1135 -0.0044 -0.2177 0.0033 -0.2338 0.0883 22 FE 3d1+ -0.0001 -0.0720 0.0623 0.0038 -0.1568 -0.0064 0.0575 -0.0004 -0.0187 0.0065 23 FE 3d2+ -0.0066 -1.1659 -0.4740 -0.0052 0.2015 0.0127 0.0068 0.0055 -0.4397 0.1419 24 FE 3d2+ -0.0026 -0.3249 -0.1379 0.0072 -0.2103 -0.0149 0.0407 -0.0086 0.7087 -0.2301 25 FE 3d2+ -0.0003 0.0971 -0.0702 0.0011 0.0446 0.0000 -0.0841 -0.0019 0.2308 -0.0715 26 FE 4f0 -0.0029 -0.0001 0.0002 0.0310 0.0009 -0.0113 0.0000 -0.0113 -0.0056 -0.0157 27 FE 4f1+ 0.0000 0.0004 0.0000 -0.0003 0.0034 0.0001 0.0021 -0.0001 -0.0015 0.0002 28 FE 4f2+ -0.0001 -0.0011 0.0001 0.0004 0.0107 0.0004 0.0017 0.0000 -0.0136 0.0016 29 FE 4f3+ -0.0002 0.0000 0.0000 0.0024 0.0007 -0.0008 0.0000 -0.0055 0.0018 -0.0021 30 H1 1s 0.0237 -0.0241 0.0268 -0.0551 -0.0247 0.1606 0.3360 -0.1881 0.0806 0.0737 31 H1 1s 0.0088 -0.0467 0.0391 0.0637 -0.0635 0.2065 0.4069 -0.1095 0.0709 0.0452 32 H2 1s 0.0466 0.0237 -0.0270 -0.1125 0.0039 0.3168 -0.3363 -0.3807 0.0060 0.1974 33 H2 1s 0.0172 0.0467 -0.0392 0.1220 0.0422 0.4107 -0.4087 -0.2228 -0.0109 0.1392 34 O1 1s 0.0062 -0.0528 0.0366 -0.1743 0.1160 -0.0621 0.2295 -0.3659 0.6005 0.0744 35 O1 1s -0.0326 0.0837 -0.0498 0.1157 -0.0583 -0.0970 -0.1587 -0.0250 0.0423 0.0468 36 O1 2px 0.0318 -0.0602 0.0549 -0.2686 0.2198 -0.3713 -0.6383 0.2544 0.2023 -0.0347 37 O1 2px 0.0418 -0.0657 0.0575 -0.0441 -0.0605 0.0620 0.1502 -0.1148 -0.0998 -0.0467 38 O1 2px 0.0200 0.0020 -0.0003 -0.1133 -0.0230 -0.0136 0.0267 -0.0869 -0.1845 -0.0157 39 O23 1s 0.0130 0.0524 -0.0366 -0.3451 -0.1128 -0.1375 -0.2215 -0.7260 -0.3705 0.6614 40 O23 1s -0.0664 -0.0828 0.0498 0.2331 0.0724 -0.1847 0.1593 -0.0495 0.0092 0.1176 41 O23 2px -0.0310 -0.0969 -0.0777 0.2720 -0.8926 0.3347 -0.5265 -0.2639 0.3105 -0.1336 42 O23 2px -0.0416 -0.0895 -0.0733 0.0425 0.5612 -0.0398 0.2247 0.1183 -0.2428 0.1567 43 O23 2px -0.0205 0.0646 -0.0703 0.1151 0.2738 0.0249 0.0611 0.0892 -0.2356 0.1540 44 O23 2py -0.0539 -0.0128 0.1086 0.4462 0.7287 0.6755 -0.4414 -0.4511 0.0197 -0.0645 45 O23 2py -0.0719 -0.0232 0.1090 0.0837 -0.3836 -0.1255 0.0443 0.2007 0.1069 0.0985 46 O23 2py -0.0348 -0.0342 0.0400 0.2004 -0.1789 0.0164 -0.0074 0.1522 0.0008 0.1283 47 N1 1s -0.0006 -0.0144 0.0132 0.0289 -0.0280 0.0499 -0.0045 0.1033 0.0138 0.1777 48 N1 2px -0.0020 0.0379 -0.0451 -0.0596 0.0493 -0.1143 -0.0039 -0.2068 0.0217 -0.3058 49 N1 2px 0.0123 0.0930 -0.0665 -0.0986 0.0549 -0.0398 -0.0132 -0.0896 -0.3224 -0.0972 50 N1 2py -0.0033 0.0821 -0.0580 -0.1044 0.1111 -0.1957 0.0097 -0.3568 -0.0776 -0.4935 51 N1 2py 0.0212 0.1200 -0.0991 -0.1689 0.0695 -0.0720 -0.0822 -0.1590 -0.0471 -0.3326 52 N1 2pz 0.0181 0.0623 -0.0552 -0.1406 0.0606 -0.0914 -0.0002 -0.2615 -0.0498 -0.4724 53 N1 2pz -0.0179 0.1025 -0.0791 -0.0669 0.1257 -0.2285 -0.0480 -0.2486 -0.1497 -0.2589 54 N2 1s -0.0005 0.0144 -0.0133 0.0142 0.0257 0.0264 0.0031 0.0515 0.0680 0.0696 55 N2 2px 0.0012 0.0901 -0.0732 0.0587 0.1096 0.1198 0.0006 0.2064 0.2140 0.2329 56 N2 2px -0.0128 0.1509 -0.1195 0.0957 0.0868 0.0467 -0.0808 0.0926 -0.0223 0.2121 57 N2 2pz 0.0096 -0.0624 0.0554 -0.0699 -0.0582 -0.0487 0.0036 -0.1306 -0.1694 -0.1917 58 N2 2pz -0.0086 -0.1026 0.0794 -0.0304 -0.1132 -0.1216 0.0528 -0.1255 0.0125 -0.1600 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0086 0.0062 0.0036 0.0035 0.0027 0.0026 0.0022 0.0022 0.0020 0.0019 1 FE 1s -0.0022 -0.0003 -0.0051 -0.2300 -0.3190 0.0180 -0.1060 -0.0045 -0.5804 0.0164 2 FE 1s -0.0077 -0.0012 -0.0194 -0.8763 -1.3069 0.0736 -0.4785 -0.0198 -2.5280 0.0734 3 FE 1s 0.0031 0.0004 0.0101 0.4544 0.9772 -0.0542 0.5237 0.0200 2.3730 -0.0760 4 FE 1s 0.0197 0.0018 0.0690 3.1491 1.5907 -0.0845 -0.3381 -0.0015 -1.6373 0.0484 5 FE 1s -0.0091 0.0002 -0.0317 -1.4050 -0.6379 0.0322 -0.1488 -0.0034 0.5901 -0.0087 6 FE 1s 0.0009 0.0000 0.0021 0.0870 -0.0022 0.0001 0.0427 -0.0002 -0.0943 0.0026 7 FE 2px -0.0322 0.0611 -0.0255 0.0004 -0.0071 -0.1277 0.0007 -0.0099 0.0000 0.0037 8 FE 2px -0.2852 0.5709 -0.2576 0.0046 -0.0772 -1.4017 0.0078 -0.0997 -0.0003 0.0368 9 FE 2px 0.2210 -0.4821 0.2654 -0.0046 0.0950 1.7286 -0.0089 0.1223 -0.0006 -0.0678 10 FE 2px 0.4333 -0.6317 -0.5218 0.0120 -0.0329 -0.5475 -0.0128 0.5135 0.0058 0.4223 11 FE 2px -0.2232 0.0023 0.3571 -0.0082 -0.0046 -0.0866 0.0016 -0.0636 0.0013 0.0261 12 FE 2pz -0.0006 0.0001 -0.0005 -0.0177 0.1254 -0.0064 0.0376 0.0007 -0.0651 0.0026 13 FE 2pz -0.0054 0.0009 -0.0055 -0.1849 1.3613 -0.0699 0.4524 0.0081 -0.7813 0.0335 14 FE 2pz 0.0037 -0.0005 0.0062 0.2205 -1.6973 0.0870 -0.6010 -0.0103 1.0718 -0.0415 15 FE 2pz 0.0072 -0.0018 0.0127 0.5917 0.1039 -0.0017 0.6339 0.0061 -1.3614 0.0227 16 FE 2pz -0.0013 0.0003 -0.0059 -0.3272 0.3108 -0.0156 -0.1240 0.0029 0.4305 -0.0129 17 FE 3d0 -0.0026 -0.0035 0.0004 0.0340 0.0996 -0.0056 0.0241 0.0005 0.0434 0.0000 18 FE 3d0 0.0045 0.0056 -0.0005 -0.0539 -0.1703 0.0099 -0.0682 -0.0010 -0.1620 0.0008 19 FE 3d0 -0.0020 0.0005 -0.0051 -0.1797 0.0854 -0.0093 0.0096 -0.0008 0.4601 0.0096 20 FE 3d1+ -0.7560 -0.0434 -0.0120 0.0008 0.0050 0.0965 -0.0013 0.0754 0.0010 0.0279 21 FE 3d1+ 1.5131 -0.1063 -0.2703 0.0040 -0.0204 -0.3991 0.0078 -0.3585 -0.0029 -0.1598 22 FE 3d1+ -0.0358 0.1593 0.0906 0.0000 0.0205 0.3539 0.0087 -0.2390 0.0040 -0.1439 23 FE 3d2+ -0.0270 -0.6345 0.0952 -0.0013 -0.0084 -0.1671 -0.0014 0.0172 -0.0009 0.0106 24 FE 3d2+ -0.0949 1.3998 -0.0489 -0.0002 0.0267 0.5266 0.0014 0.0490 0.0027 0.0069 25 FE 3d2+ 0.3253 -0.0886 -0.0161 -0.0003 -0.0181 -0.3456 -0.0065 0.1115 -0.0044 0.0765 26 FE 4f0 0.0008 -0.0023 0.0002 -0.0238 -0.3679 0.0212 1.3229 0.0224 0.1073 0.0206 27 FE 4f1+ -0.0330 -0.0086 -0.0306 0.0019 -0.0024 -0.0302 0.0175 -1.2540 0.0075 0.4674 28 FE 4f2+ 0.0005 0.0213 0.0164 0.0016 -0.0050 0.0737 -0.0140 0.3512 0.0171 1.2993 29 FE 4f3+ 0.0013 -0.0024 0.0015 0.0038 -0.0353 0.0161 0.1946 0.0037 -0.2558 -0.0964 30 H1 1s -0.0133 -0.1230 -0.0372 0.0864 0.0704 0.1944 0.0504 -0.2210 0.1673 -0.0907 31 H1 1s -0.0324 -0.0869 0.0208 -0.0447 -0.0706 0.1938 0.1194 -0.3094 -0.0663 -0.0722 32 H2 1s 0.0124 0.1233 0.0424 0.1686 0.1084 -0.2036 0.0879 0.2238 0.3233 0.0835 33 H2 1s 0.0312 0.0865 -0.0239 -0.0889 -0.1729 -0.1800 0.2177 0.3114 -0.1405 0.0736 34 O1 1s -0.0799 -0.1895 -0.3354 -0.0937 -0.4863 -0.6536 -0.0087 -0.0979 -0.1896 -0.1079 35 O1 1s 0.0616 -0.1312 -0.2931 -0.1282 -0.4769 -0.6576 0.1053 -0.2317 -0.2867 -0.2571 36 O1 2px -0.2045 -0.0201 -0.0750 -0.0268 -0.1017 -0.0059 0.0287 -0.1531 0.0127 -0.0675 37 O1 2px -0.0588 0.2249 0.1719 0.0505 0.1592 -0.0170 -0.1982 0.5724 -0.0439 0.2515 38 O1 2px 0.0126 0.1450 -0.1028 0.1342 0.2946 0.1110 -0.0452 0.1338 0.1377 -0.0386 39 O23 1s 0.0781 0.1847 0.3314 -0.2040 -0.8672 0.7297 -0.0339 0.0971 -0.3674 0.0939 40 O23 1s -0.0610 0.1241 0.2878 -0.2704 -0.8517 0.7365 0.1782 0.2389 -0.5560 0.2284 41 O23 2px -0.2249 -0.4405 -0.0145 0.0285 0.0938 -0.1461 -0.0231 -0.0431 -0.0114 -0.0091 42 O23 2px 0.2183 0.8409 0.0511 -0.0553 -0.1441 0.3261 0.1800 0.1609 0.0398 0.0439 43 O23 2px 0.3258 0.4004 -0.2438 -0.1268 -0.2830 0.0790 0.0445 0.0166 -0.1453 -0.1548 44 O23 2py -0.1067 0.2303 -0.0764 0.0505 0.1797 0.0570 -0.0385 -0.1532 -0.0196 -0.0640 45 O23 2py -0.1951 -0.2286 0.1655 -0.0971 -0.2903 -0.1713 0.3053 0.5786 0.0686 0.2327 46 O23 2py -0.1778 -0.0640 0.0114 -0.2283 -0.4931 0.1348 0.0746 0.1375 -0.2408 0.0606 47 N1 1s -0.0327 0.0078 -0.1943 0.2577 -0.0627 0.0441 -0.0238 0.0156 -0.0198 0.0042 48 N1 2px 0.1419 0.0097 0.3218 -0.3930 0.0939 -0.1238 0.0120 -0.0330 -0.0108 0.0108 49 N1 2px 0.1632 -0.1130 -0.5803 0.8557 -0.0104 0.1409 0.0160 -0.0200 -0.3620 0.0116 50 N1 2py 0.1258 -0.1204 0.5443 -0.6799 0.1650 -0.1779 0.0219 -0.0515 -0.0191 -0.0148 51 N1 2py 0.4573 -0.3438 -0.9255 1.4790 -0.0300 0.0050 0.0299 0.1287 -0.6266 0.0582 52 N1 2pz 0.1439 -0.0531 0.4358 -0.5857 0.1531 -0.1324 0.0524 -0.0649 -0.0743 -0.0089 53 N1 2pz 0.3103 -0.2718 -0.7723 1.3098 -0.2193 0.0149 0.0002 0.0500 -0.7820 0.0746 54 N2 1s 0.0304 -0.0072 0.2015 0.1226 -0.0346 -0.0392 -0.0100 -0.0170 -0.0095 -0.0046 55 N2 2px 0.1721 -0.0972 0.6551 0.3728 -0.1106 -0.2002 -0.0088 -0.0612 0.0115 -0.0129 56 N2 2px 0.4725 -0.3563 -1.1440 -0.8191 0.0205 0.0746 -0.0219 0.1020 0.3613 0.0211 57 N2 2pz -0.1375 0.0515 -0.4528 -0.2792 0.0860 0.1200 0.0230 0.0656 -0.0379 0.0139 58 N2 2pz -0.3055 0.2713 0.8121 0.6295 -0.1080 0.0041 0.0041 -0.0533 -0.3917 -0.0605 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1412 0.0062 -0.4010 -0.0041 0.0019 0.2508 -0.0037 -0.1898 0.0036 0.1184 2 FE 1s -0.6390 0.0284 -1.8733 -0.0194 0.0096 1.3796 -0.0192 -1.0256 0.0211 0.7116 3 FE 1s 0.6786 -0.0292 1.9487 0.0210 -0.0111 -2.0109 0.0193 1.1822 -0.0303 -1.0906 4 FE 1s -0.2339 0.0169 -0.3671 -0.0214 0.0304 6.1247 -0.1010 -4.8796 0.1237 5.6864 5 FE 1s -0.0365 -0.0063 0.2266 0.0092 -0.0146 -1.4183 0.0632 2.6110 -0.0485 -2.2051 6 FE 1s -0.0207 0.0006 -0.0326 -0.0003 -0.0001 -0.1740 -0.0007 0.0005 -0.0005 -0.0087 7 FE 2px 0.0011 0.0498 0.0004 -0.0054 -0.0004 0.0000 -0.0009 0.0000 -0.0062 0.0001 8 FE 2px 0.0137 0.6870 0.0066 -0.1486 -0.0832 -0.0004 -0.0684 -0.0009 -0.1457 0.0015 9 FE 2px -0.0172 -0.9865 -0.0100 0.2629 0.2017 0.0009 0.0734 0.0028 0.2991 -0.0027 10 FE 2px 0.0357 0.6177 0.0183 -2.1126 -1.5580 -0.0067 0.6063 -0.0222 -0.0767 -0.0074 11 FE 2px 0.0002 0.0977 -0.0008 0.1505 -0.1235 -0.0006 -0.1829 0.0040 0.0775 -0.0046 12 FE 2pz -0.0096 0.0001 0.0161 0.0001 -0.0001 0.0007 -0.0001 -0.0057 0.0001 0.0014 13 FE 2pz -0.1388 0.0016 0.2190 0.0019 -0.0023 -0.0580 0.0025 0.1306 0.0005 0.0938 14 FE 2pz 0.1604 -0.0018 -0.3499 -0.0028 0.0033 0.1679 -0.0019 -0.1546 -0.0004 -0.1485 15 FE 2pz -0.0981 0.0032 -0.1654 0.0015 -0.0025 -2.2755 -0.0099 0.0921 -0.0278 -1.2256 16 FE 2pz 0.1691 0.0011 0.0069 -0.0043 0.0097 1.6407 -0.0216 -1.0418 0.0135 0.4796 17 FE 3d0 -0.0018 0.0008 -0.1606 -0.0004 -0.0001 -0.1811 -0.0022 -0.0651 -0.0001 -0.0253 18 FE 3d0 0.0152 -0.0026 0.5406 0.0019 -0.0001 0.6345 0.0071 0.2122 0.0010 0.1488 19 FE 3d0 -0.2352 0.0023 -0.7621 0.0018 -0.0059 -1.3320 0.0167 0.5636 0.0040 -0.2180 20 FE 3d1+ 0.0017 0.0287 0.0028 -0.3158 -0.0493 -0.0006 0.0271 0.0001 0.0740 -0.0010 21 FE 3d1+ -0.0111 0.0451 -0.0101 1.4876 0.3998 0.0039 -0.2906 0.0031 -0.5248 0.0081 22 FE 3d1+ -0.0209 0.5680 0.0124 -0.7277 0.9404 0.0010 -0.7615 0.0266 1.1630 -0.0099 23 FE 3d2+ 0.0026 -0.0956 -0.0012 0.0708 0.0015 0.0018 -0.1520 0.0035 -0.0434 0.0005 24 FE 3d2+ -0.0039 0.2219 0.0049 -0.5266 -0.1249 -0.0075 0.6804 -0.0146 0.2771 -0.0041 25 FE 3d2+ 0.0101 -0.6812 -0.0082 0.3858 -0.7118 0.0181 -1.7235 0.0272 -0.5614 0.0034 26 FE 4f0 -0.2000 -0.0054 0.0416 -0.0008 -0.0027 0.2035 0.0002 0.0155 -0.0009 0.0267 27 FE 4f1+ 0.0395 -0.3583 -0.0002 -0.2169 -0.1354 -0.0005 0.1126 -0.0040 0.0214 -0.0002 28 FE 4f2+ 0.0932 0.2363 0.0002 0.2810 0.1963 -0.0032 -0.0012 0.0000 0.0171 0.0001 29 FE 4f3+ 1.3574 0.0118 -0.0778 0.0016 0.0010 0.0769 0.0025 0.0923 0.0011 -0.0308 30 H1 1s 0.0029 0.6752 -0.5964 0.4625 -0.5098 -0.0347 0.1059 0.1929 -0.0645 0.1302 31 H1 1s -0.0166 0.4219 -0.0166 -0.1073 1.3490 -0.6390 -0.6724 -0.3965 -0.9985 -1.4725 32 H2 1s 0.0461 -0.6620 -1.2006 -0.4748 0.5068 -0.0748 -0.0947 0.4109 0.0643 0.2641 33 H2 1s -0.0010 -0.4244 -0.0527 0.1057 -1.3337 -1.2736 0.6370 -0.8586 0.9265 -3.0007 34 O1 1s 0.0460 -0.2767 0.3327 0.8589 0.4169 -0.4472 -0.1060 -0.0530 0.6679 0.4406 35 O1 1s 0.1111 -0.4181 0.5411 1.4449 0.8566 -0.8310 -0.0912 -0.1180 1.5916 0.9051 36 O1 2px 0.0143 0.2716 -0.1414 0.1971 0.3301 -0.1661 -0.1663 -0.1859 -0.2654 -0.2231 37 O1 2px -0.0735 -0.8736 0.4962 -1.0207 -0.9999 0.8270 0.6681 0.4998 0.8748 0.8733 38 O1 2px 0.0617 -0.2141 -0.0013 -0.3153 0.2618 0.7352 0.5497 -0.9343 0.4520 1.0463 39 O23 1s 0.1003 0.2679 0.6915 -0.8482 -0.4230 -0.8989 0.0923 -0.1254 -0.6460 0.9002 40 O23 1s 0.2641 0.4041 1.1239 -1.4273 -0.8681 -1.6673 0.0614 -0.2703 -1.5501 1.8570 41 O23 2px -0.0228 0.1703 0.1449 0.0585 0.2770 0.1645 0.3429 0.1825 -0.2964 0.2327 42 O23 2px 0.1051 -0.5063 -0.5022 -0.3177 -0.6232 -0.8261 -0.8497 -0.4955 0.8990 -0.9035 43 O23 2px -0.0717 -0.5718 -0.0031 0.3254 0.7094 -0.7333 0.0630 0.9248 -0.1114 -1.0427 44 O23 2py -0.0447 0.2131 0.2495 0.1989 0.2147 0.2897 -0.3699 0.3361 -0.1217 0.3971 45 O23 2py 0.2005 -0.7084 -0.8659 -1.0098 -0.7787 -1.4442 1.1986 -0.9153 0.4320 -1.5491 46 O23 2py -0.1029 0.0824 0.0082 -0.5441 -0.1241 -1.2880 0.6706 1.5864 0.5070 -1.8250 47 N1 1s -0.0081 -0.0585 0.0288 0.0277 0.0054 -0.0011 -0.0216 0.0565 -0.0142 -0.1031 48 N1 2px -0.0062 0.1408 -0.0678 -0.1152 -0.2674 0.2289 -0.2453 0.1003 -0.7276 -0.1345 49 N1 2px -0.1098 -0.0419 -0.1097 0.3464 -0.0872 0.0164 0.4016 -0.0948 -0.9118 0.0374 50 N1 2py -0.0137 0.1432 -0.1193 -0.0394 0.2407 0.3890 0.4852 0.1546 0.3182 -0.2623 51 N1 2py -0.1940 -0.1387 -0.1839 -0.2324 -0.2472 0.0324 -0.3080 -0.1485 0.0345 0.0337 52 N1 2pz -0.0175 0.1689 -0.0765 -0.0270 0.1269 -0.5116 -0.3179 -0.1325 0.3633 0.2779 53 N1 2pz -0.0445 -0.0540 0.3433 0.0257 -0.1801 -0.0310 -0.1014 -0.3322 -0.1519 0.4692 54 N2 1s -0.0053 0.0575 0.0154 -0.0275 -0.0056 -0.0009 0.0241 0.0272 0.0118 -0.0518 55 N2 2px 0.0050 0.1903 0.0719 -0.0886 0.0728 -0.2282 0.2862 -0.1044 -0.0808 0.1525 56 N2 2px 0.1174 -0.1461 0.1057 -0.0277 -0.2607 -0.0139 -0.0638 0.0812 -0.4329 -0.0132 57 N2 2pz -0.0056 -0.1667 -0.0408 0.0263 -0.1295 -0.2554 0.3066 -0.0843 -0.3570 0.1509 58 N2 2pz -0.0316 0.0519 0.1728 -0.0241 0.1788 -0.0174 0.0847 -0.1713 0.1593 0.2360 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.0011 0.0019 0.2006 0.0004 -0.0863 0.0125 -0.0001 -0.0002 -0.0258 -0.0002 2 FE 1s 0.0066 0.0119 1.2955 0.0023 -0.6120 -0.1488 -0.0026 -0.0008 0.0756 -0.0010 3 FE 1s -0.0090 -0.0192 -2.2546 -0.0055 1.0246 0.1849 0.0046 0.0014 -0.1180 0.0019 4 FE 1s 0.0211 0.0529 2.5814 0.0277 0.0040 0.7037 -0.0042 0.0028 -0.9799 -0.0053 5 FE 1s -0.0111 -0.0135 0.4362 0.0033 0.0966 2.0970 0.0090 0.0010 -1.7788 -0.0098 6 FE 1s 0.0010 -0.0006 -0.0389 -0.0012 -0.0982 -0.9392 -0.0053 -0.0001 0.5565 0.0020 7 FE 2px 0.0040 0.0050 0.0001 -0.0169 0.0003 -0.0003 -0.0031 -0.0741 -0.0002 -0.0533 8 FE 2px -0.1928 0.1316 -0.0018 0.1373 -0.0019 0.0003 -0.0119 0.0226 0.0001 -0.0071 9 FE 2px 0.3509 -0.3241 0.0038 -0.2982 0.0045 -0.0009 0.0169 -0.1171 -0.0005 -0.0582 10 FE 2px -0.5299 1.2340 -0.0102 0.4055 -0.0065 0.0042 -0.4645 0.4460 0.0035 -0.4325 11 FE 2px -0.6819 0.9781 0.0052 -0.7388 0.0092 -0.0044 0.8868 0.2244 -0.0017 0.3521 12 FE 2pz 0.0000 0.0000 0.0066 0.0001 0.0055 0.1303 0.0007 -0.0001 -0.1166 -0.0005 13 FE 2pz -0.0006 -0.0007 -0.2248 -0.0010 0.0415 -0.1019 -0.0001 0.0001 -0.0096 0.0002 14 FE 2pz 0.0014 0.0027 0.6650 0.0026 -0.1807 0.3452 0.0007 -0.0006 -0.1077 -0.0012 15 FE 2pz -0.0041 -0.0226 -3.0944 -0.0230 0.3655 -2.0103 -0.0050 0.0024 1.0947 0.0071 16 FE 2pz 0.0001 0.0029 -0.6428 0.0039 0.9208 2.5898 0.0193 -0.0021 -0.8666 0.0003 17 FE 3d0 0.0002 0.0002 0.0467 -0.0013 -0.1134 0.0198 0.0001 -0.0001 -0.0164 -0.0001 18 FE 3d0 -0.0011 -0.0004 -0.2509 0.0066 0.6326 -0.1182 -0.0001 0.0012 0.0514 0.0012 19 FE 3d0 0.0017 0.0062 2.2016 -0.0426 -4.6556 1.1292 0.0005 -0.0138 0.2112 -0.0166 20 FE 3d1+ 0.1126 -0.0647 -0.0005 0.0344 -0.0005 -0.0001 0.0426 0.0125 -0.0001 -0.0058 21 FE 3d1+ -0.5138 0.2296 0.0014 -0.0789 0.0012 0.0006 -0.2222 -0.1017 0.0006 0.0688 22 FE 3d1+ 0.2707 -2.4215 0.0070 0.4987 -0.0064 0.0023 0.0153 0.6403 0.0024 -0.1429 23 FE 3d2+ 0.0471 -0.1474 -0.0004 0.1146 -0.0014 -0.0001 -0.0144 -0.0422 0.0000 -0.0020 24 FE 3d2+ -0.0782 0.6792 0.0019 -0.6218 0.0084 0.0002 0.0903 0.2078 0.0002 -0.0469 25 FE 3d2+ -0.3814 -2.2756 -0.0159 3.5484 -0.0513 0.0057 -0.3352 0.1270 0.0009 1.2734 26 FE 4f0 0.0006 0.0015 0.1457 0.0015 0.0055 0.0277 0.0000 -0.0014 -0.0089 0.0003 27 FE 4f1+ 0.0166 0.0233 -0.0012 0.0236 -0.0003 0.0006 -0.0270 0.0209 -0.0003 -0.0002 28 FE 4f2+ 0.0094 -0.0771 0.0005 -0.0195 0.0000 0.0007 -0.0186 0.0184 0.0000 -0.0128 29 FE 4f3+ -0.0002 -0.0004 0.1557 0.0008 -0.0556 0.0085 -0.0001 0.0002 0.0071 -0.0001 30 H1 1s 0.0055 -0.1016 -0.2770 0.3626 0.3189 0.0186 -0.3814 -0.1855 -0.1501 -0.3522 31 H1 1s -0.5935 0.4674 -0.2941 -0.2396 0.0450 -0.6871 1.6337 0.7813 0.7703 2.0428 32 H2 1s -0.0099 0.0977 -0.5417 -0.3540 0.6491 0.0318 0.3806 0.1882 -0.3011 0.3502 33 H2 1s 0.6008 -0.4884 -0.6100 0.2203 0.0979 -1.3558 -1.6326 -0.7830 1.5443 -2.0228 34 O1 1s 0.1682 -0.5608 -0.8121 -0.6611 -0.1212 0.1133 -0.0418 -0.0203 0.0136 -0.2479 35 O1 1s 0.5095 -1.3755 -1.8810 -1.5183 -0.0081 0.2607 -0.3305 -0.1470 -0.0759 -0.9956 36 O1 2px -0.1287 -0.0113 -0.2482 0.0978 0.1257 -0.0484 -0.0361 -0.0012 0.0073 0.0198 37 O1 2px 0.4713 0.2079 1.4064 -0.3607 -0.7302 0.3293 0.0480 -0.0096 -0.1109 -0.2395 38 O1 2px 0.5531 -0.3615 0.2583 -0.1991 -0.3805 1.0142 -1.9821 -0.7593 -0.7402 -2.4538 39 O23 1s -0.1732 0.5516 -1.6450 0.6380 -0.2746 0.2290 0.0466 0.0186 0.0270 0.2473 40 O23 1s -0.5210 1.3549 -3.8087 1.4757 -0.0924 0.5239 0.3406 0.1451 -0.1532 0.9923 41 O23 2px 0.2897 0.1276 0.2452 0.2133 -0.1304 0.0489 0.0318 -0.0175 -0.0074 0.0310 42 O23 2px -0.7573 -0.5525 -1.3986 -0.5341 0.7442 -0.3295 -0.1932 0.1308 0.1118 -0.1780 43 O23 2px 1.8271 -2.4737 -0.2805 2.7828 0.3521 -0.9990 -1.2840 -0.7926 0.7416 -0.8397 44 O23 2py -0.3171 -0.0799 0.4308 -0.0068 -0.2211 0.0849 -0.0608 0.0077 -0.0120 0.0037 45 O23 2py 0.9811 0.5237 -2.4418 -0.1231 1.2788 -0.5727 0.1710 -0.0807 0.1899 -0.1641 46 O23 2py -0.4261 0.9827 -0.4464 -1.8316 0.7007 -1.7380 -1.5564 -0.4147 1.2903 -2.3233 47 N1 1s 0.0061 -0.0082 0.0505 -0.0735 0.0703 1.0501 -0.6196 -0.7210 1.0582 0.7447 48 N1 2px 0.5864 -0.4800 -0.2473 -0.8344 -0.2000 0.0787 -0.3836 0.6371 0.0045 0.1641 49 N1 2px 0.6099 0.7527 0.1582 -1.3367 -0.6771 -0.0986 0.5005 -1.0858 0.1653 -0.3944 50 N1 2py -0.6025 -0.0640 -0.4434 0.1688 -0.3605 0.1201 0.4299 -0.7099 0.0006 -0.0069 51 N1 2py -0.7494 -0.9352 0.2588 1.2535 -1.2206 -0.1449 -0.8838 0.9998 0.2988 0.2438 52 N1 2pz 0.3439 0.3953 0.5203 0.1643 0.6670 0.2054 -0.4195 0.2710 0.5163 0.1236 53 N1 2pz 0.3672 0.6962 0.0591 0.2045 1.5800 -1.2982 0.4063 -0.5644 -0.6330 -0.2046 54 N2 1s -0.0067 0.0078 0.0247 0.0741 0.0324 0.5214 0.6329 0.7077 0.5339 -0.7436 55 N2 2px -0.2245 -0.2904 0.2602 -0.2553 0.2119 -0.0747 0.1790 -0.2954 -0.0057 0.0738 56 N2 2px -0.3459 -0.4369 -0.1530 0.4418 0.6881 0.0928 -0.5118 0.3275 -0.1632 0.0218 57 N2 2pz -0.3395 -0.3910 0.2663 -0.1438 0.3363 0.0966 0.4239 -0.2768 0.2543 -0.1264 58 N2 2pz -0.3647 -0.6912 0.0387 -0.1686 0.7943 -0.6425 -0.4197 0.5813 -0.3091 0.2190 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0387 0.0003 -0.0757 -0.0001 -0.0069 -0.0003 2.4250 -0.1360 2 FE 1s 0.1249 -0.0004 0.0265 0.0002 -0.0594 0.0000 2.4845 -0.1565 3 FE 1s -0.3166 0.0010 -0.1410 -0.0005 0.0999 -0.0004 -1.5518 0.1269 4 FE 1s 2.2739 -0.0072 1.9023 0.0021 -0.1803 0.0006 1.3304 -0.2953 5 FE 1s -0.9940 0.0010 0.7851 0.0031 -0.4656 -0.0008 -0.5550 -1.9055 6 FE 1s 0.2212 -0.0002 -0.2795 -0.0011 0.1597 0.0004 0.1441 1.9316 7 FE 2px -0.0002 0.1086 -0.0001 1.7168 0.0126 0.3855 0.0001 -0.0002 8 FE 2px -0.0001 0.0220 -0.0001 1.1686 0.0086 0.2762 0.0001 -0.0001 9 FE 2px 0.0001 0.0993 0.0002 -0.6753 -0.0050 -0.1782 0.0000 0.0001 10 FE 2px -0.0014 -0.5900 -0.0035 -0.0429 0.0000 1.4288 0.0001 -0.0003 11 FE 2px 0.0029 -0.2395 -0.0006 0.9059 0.0065 -3.7017 -0.0003 0.0014 12 FE 2pz -0.0207 0.0004 0.0468 -0.0129 1.7585 -0.0001 -0.0142 0.0089 13 FE 2pz -0.0321 0.0002 0.0119 -0.0089 1.2226 -0.0001 -0.0302 0.0059 14 FE 2pz 0.0788 0.0000 0.0277 0.0054 -0.7520 0.0002 0.0691 -0.0034 15 FE 2pz -0.7409 -0.0004 -0.5164 -0.0041 0.6014 -0.0014 -0.3126 -0.1548 16 FE 2pz -2.2204 0.0069 -1.1455 0.0021 -0.3323 0.0001 -0.1671 0.2176 17 FE 3d0 0.0029 0.0000 0.0089 0.0000 0.0018 0.0000 -0.0010 0.0005 18 FE 3d0 0.0350 0.0003 -0.1221 -0.0002 0.0334 0.0001 -0.0222 0.0185 19 FE 3d0 -1.6364 -0.0098 2.2818 0.0028 -0.3359 -0.0022 0.2401 -0.3822 20 FE 3d1+ 0.0000 -0.0022 0.0000 -0.0036 0.0000 -0.0096 0.0000 0.0000 21 FE 3d1+ -0.0002 0.0371 0.0004 0.0475 0.0004 0.0302 0.0000 0.0000 22 FE 3d1+ 0.0004 0.1494 0.0008 -0.1334 -0.0011 0.4241 0.0001 -0.0003 23 FE 3d2+ 0.0000 -0.0017 0.0000 0.0003 0.0000 -0.0003 0.0000 -0.0001 24 FE 3d2+ 0.0003 0.0294 0.0001 -0.0252 -0.0002 0.0105 0.0000 0.0003 25 FE 3d2+ -0.0022 -1.0585 -0.0010 0.4626 0.0037 -0.9735 0.0000 0.0000 26 FE 4f0 0.0003 0.0007 0.0009 -0.0001 -0.0036 0.0003 0.0087 0.0031 27 FE 4f1+ -0.0005 0.0047 0.0005 -0.0047 -0.0001 0.0023 0.0000 0.0000 28 FE 4f2+ 0.0010 0.0034 -0.0003 0.0021 0.0001 -0.0068 0.0000 0.0000 29 FE 4f3+ -0.0127 -0.0007 -0.0010 0.0004 -0.0047 -0.0006 0.0065 0.0023 30 H1 1s 0.1461 -0.1402 0.1931 0.0193 -0.0158 0.0267 -0.0041 -0.0015 31 H1 1s -0.6801 0.6666 -1.3616 0.3000 0.1615 -0.7983 -0.1353 0.0917 32 H2 1s 0.2918 0.1384 0.3933 -0.0187 -0.0322 -0.0269 -0.0079 -0.0021 33 H2 1s -1.3562 -0.6532 -2.7609 -0.3049 0.3170 0.7997 -0.2715 0.1784 34 O1 1s -0.1707 0.1936 0.1512 -0.0754 0.0011 0.1330 -0.0487 0.0308 35 O1 1s -0.3094 0.5095 0.5421 -0.3109 0.0347 0.4769 -0.1386 0.0667 36 O1 2px -0.0191 0.0083 -0.0155 0.0338 -0.0033 -0.0035 -0.0155 -0.0045 37 O1 2px 0.1612 -0.1208 0.2401 -0.1265 -0.0670 0.0946 0.1538 0.0115 38 O1 2px 0.3155 -0.3527 1.5184 -0.7846 -0.2300 2.6740 0.1717 -0.3159 39 O23 1s -0.3436 -0.1956 0.3016 0.0759 0.0040 -0.1345 -0.0974 0.0620 40 O23 1s -0.6248 -0.5162 1.0876 0.3116 0.0768 -0.4803 -0.2771 0.1350 41 O23 2px 0.0189 -0.0150 0.0156 0.0077 0.0036 0.0402 0.0155 0.0044 42 O23 2px -0.1604 0.0419 -0.2418 -0.0090 0.0660 -0.2475 -0.1539 -0.0115 43 O23 2px -0.3170 -0.9449 -1.5402 -0.7200 0.2195 2.8186 -0.1719 0.3112 44 O23 2py 0.0328 0.0180 0.0271 0.0344 0.0064 -0.0272 0.0268 0.0077 45 O23 2py -0.2783 -0.1606 -0.4193 -0.1425 0.1134 0.2516 -0.2665 -0.0199 46 O23 2py -0.5446 0.1554 -2.6612 -0.4976 0.3853 1.4623 -0.2980 0.5413 47 N1 1s 0.6935 -0.0921 0.0560 0.0194 -0.0371 -0.1537 0.0232 0.1593 48 N1 2px 0.2487 -0.9069 -0.1219 0.1231 0.0149 -0.1660 0.0057 0.0450 49 N1 2px -0.5818 2.2380 0.4995 -0.5635 -0.0081 1.1556 0.0615 -0.2854 50 N1 2py 0.4305 0.1177 -0.2047 -0.0357 0.0235 0.0525 0.0098 0.0773 51 N1 2py -1.0079 -0.4954 0.8485 0.1606 -0.0046 -0.0259 0.1065 -0.4937 52 N1 2pz -0.6993 0.4227 0.3432 0.0245 0.0051 -0.1204 0.0095 0.0418 53 N1 2pz 2.6310 -0.8901 -1.3063 -0.1193 0.1695 0.6890 0.0466 -0.1758 54 N2 1s 0.3482 0.0906 0.0263 -0.0191 -0.0188 0.1548 0.0116 0.0797 55 N2 2px -0.2478 -0.3540 0.1172 0.0311 -0.0136 -0.0385 -0.0057 -0.0448 56 N2 2px 0.5791 0.6982 -0.4873 -0.1433 0.0025 0.5580 -0.0613 0.2849 57 N2 2pz -0.3492 -0.4268 0.1686 -0.0245 0.0024 0.1197 0.0047 0.0209 58 N2 2pz 1.3151 0.9001 -0.6465 0.1171 0.0858 -0.6861 0.0233 -0.0876 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9914 1.9892 1.9850 1.9786 1.9780 1.9736 1.0130 0.9743 0.0201 0.0176 1 FE 2py 0.0592 -0.1138 -0.0917 0.0115 0.0011 0.0209 0.0010 0.0025 -0.0275 0.0048 2 FE 2py 0.3882 -0.7530 -0.6148 0.0784 0.0074 0.1441 0.0075 0.0179 -0.2241 0.0411 3 FE 2py 0.2134 -0.3715 -0.3489 0.0230 0.0020 0.0578 -0.0106 -0.0069 0.0813 0.0024 4 FE 2py 0.0685 -0.0493 0.1152 -0.0169 -0.0020 -0.0532 0.0156 -0.0076 0.3360 -0.1356 5 FE 2py 0.0342 -0.1500 0.2594 0.0598 0.0064 0.0195 0.0527 0.0464 -0.0841 0.0062 6 FE 3d2- -0.0152 -0.0343 0.0371 -0.0659 -0.0072 0.0605 -1.2142 0.3773 -0.1815 -0.0136 7 FE 3d2- -0.0081 -0.0389 0.0497 -0.0494 -0.0052 0.0345 -0.3151 0.1042 0.1845 -0.0201 8 FE 3d2- 0.0151 -0.1093 0.1891 0.0385 0.0042 0.0653 0.0911 0.0673 -0.0423 0.0704 9 FE 3d1- -0.0352 -0.0473 0.0578 0.0603 0.0067 0.1201 -0.3989 -1.2104 0.1515 0.0805 10 FE 3d1- -0.0231 -0.0602 0.0806 0.0502 0.0054 0.0649 -0.0959 -0.3109 -0.1111 -0.1490 11 FE 3d1- 0.0217 -0.0964 0.1687 0.0496 0.0052 0.0440 0.0600 0.0690 -0.1586 0.0559 12 FE 4f3- -0.0002 0.0002 0.0008 0.0004 -0.0035 0.0000 0.0001 0.0001 -0.0006 0.0001 13 FE 4f2- 0.0020 -0.0002 0.0010 0.0035 0.0003 -0.0027 -0.0013 -0.0002 -0.0105 -0.0016 14 FE 4f1- 0.0004 0.0018 0.0017 -0.0009 -0.0001 -0.0034 -0.0004 -0.0002 0.0026 0.0012 15 H2 1s -0.1126 -0.1169 0.0248 0.0015 -0.0005 -0.3425 -0.0347 -0.0467 0.0205 -0.5846 16 H2 1s -0.0246 0.0683 -0.1495 -0.0176 -0.0024 -0.1613 -0.0700 -0.0672 0.0845 -0.6985 17 O1 2py 0.0336 -0.0234 0.0236 -0.4299 -0.4040 0.0256 0.0467 -0.0622 -0.6652 -0.1272 18 O1 2py 0.0241 -0.0122 0.0037 -0.3591 -0.3401 0.0240 0.0401 -0.0606 0.3993 0.0975 19 O1 2py -0.0171 0.0882 -0.1570 -0.0958 -0.0960 -0.0131 -0.0383 -0.0433 0.1946 0.0413 20 O23 1s 0.5575 0.2875 0.0534 0.0487 0.0054 -0.0621 -0.0816 -0.0686 -0.2091 -0.3822 21 O23 1s -0.6787 -0.2596 -0.1935 -0.1349 -0.0145 0.1280 0.1267 0.0917 0.1220 0.2537 22 O23 2px -0.0444 0.0691 -0.0507 0.4642 -0.5733 0.3264 0.0055 0.1042 0.7385 -0.4581 23 O23 2px -0.0536 0.0600 -0.0628 0.3833 -0.4845 0.2646 0.0148 0.1051 -0.3852 0.0464 24 O23 2px 0.0039 -0.0051 0.0255 0.0907 -0.1396 0.0535 0.0301 0.0359 -0.1780 -0.0154 25 O23 2py -0.0106 0.0713 -0.0419 -0.2775 0.3311 0.6139 0.1024 0.0569 -0.0345 -1.0455 26 O23 2py -0.0451 0.0779 -0.1026 -0.2416 0.2781 0.5038 0.1053 0.0611 0.1165 0.2727 27 O23 2py -0.0277 0.1674 -0.2705 -0.0885 0.0768 0.0665 -0.0244 -0.0243 0.0646 0.0546 28 N1 1s 0.0221 -0.0967 0.1631 0.0283 0.0030 0.0289 0.0216 0.0238 -0.0465 -0.0052 29 N1 2px -0.0572 0.2410 -0.4184 -0.0707 -0.0123 -0.0715 -0.0723 -0.0631 0.1050 0.0048 30 N1 2px -0.0554 0.2501 -0.4321 -0.0638 -0.0041 -0.0825 -0.1040 -0.1013 0.0657 -0.0644 31 N1 2py -0.0966 0.4118 -0.7141 -0.1177 -0.0099 -0.1240 -0.1164 -0.1181 0.1683 0.0004 32 N1 2py -0.1316 0.5034 -0.8812 -0.1386 -0.0165 -0.1396 -0.2002 -0.1876 0.1302 -0.0775 33 N1 2pz -0.0822 0.3432 -0.5953 -0.0870 -0.0093 -0.1021 -0.0946 -0.0999 0.1039 -0.0041 34 N1 2pz -0.0897 0.3739 -0.6510 -0.1287 -0.0136 -0.1093 -0.1531 -0.1425 0.2012 -0.0644 35 N2 2py 0.0012 -0.0027 0.0052 0.0032 -0.0024 -0.0001 0.0044 -0.0044 -0.0064 -0.0039 36 N2 2py -0.0179 0.0354 -0.0667 -0.0147 0.0001 0.0017 -0.0101 -0.0061 0.0082 0.0173 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0129 0.0099 0.0078 0.0057 0.0036 0.0026 0.0022 0.0019 0.0019 0.0015 1 FE 2py -0.0002 -0.0717 -0.0366 -0.0541 0.0229 -0.1276 0.0074 -0.0029 -0.0011 0.0494 2 FE 2py -0.0020 -0.6286 -0.3282 -0.5133 0.2314 -1.4055 0.0705 -0.0281 -0.0126 0.6824 3 FE 2py 0.0013 0.3941 0.2667 0.4527 -0.2366 1.7368 -0.0876 0.0565 0.0150 -0.9794 4 FE 2py 0.0006 0.8828 0.4648 0.5215 0.5378 -0.5851 -0.5094 -0.4221 -0.0229 0.5867 5 FE 2py 0.0002 0.1092 -0.2222 -0.0196 -0.3659 -0.0690 0.0667 -0.0230 -0.0021 0.1079 6 FE 3d2- -0.0006 0.3906 -0.0275 -0.6629 0.1017 0.1777 0.0238 0.0117 0.0032 0.1014 7 FE 3d2- 0.0005 -0.6098 0.1917 1.4625 -0.0665 -0.5565 0.0285 0.0052 -0.0059 -0.2346 8 FE 3d2- -0.0014 -0.2570 -0.2791 -0.0817 0.0065 0.3484 0.1309 0.0835 0.0160 0.6963 9 FE 3d1- 0.0010 0.1051 -0.7387 0.0895 -0.0039 0.1037 -0.0746 -0.0298 -0.0009 0.0261 10 FE 3d1- -0.0007 -0.1926 1.5117 0.0001 0.2994 -0.4213 0.3514 0.1672 0.0080 0.0581 11 FE 3d1- 0.0003 -0.0461 -0.0426 -0.1138 -0.0861 0.3414 0.2360 0.1392 0.0208 0.5574 12 FE 4f3- -0.0205 -0.0030 -0.0018 -0.0027 0.0004 -0.0171 -0.0125 -0.0533 1.4113 -0.0159 13 FE 4f2- -0.0002 0.0146 -0.0002 0.0223 0.0153 -0.0770 0.3363 1.3064 0.0481 -0.2403 14 FE 4f1- 0.0000 -0.0050 -0.0367 0.0104 0.0293 -0.0586 1.2592 -0.4547 -0.0112 -0.3602 15 H2 1s -0.0004 -0.1194 0.0490 -0.2145 -0.0605 -0.3442 -0.3872 -0.1547 -0.0273 -1.1693 16 H2 1s -0.0007 -0.1063 0.0484 -0.1471 0.0255 -0.3075 -0.5410 -0.1333 -0.0205 -0.7330 17 O1 2py 0.5341 0.1862 -0.0580 0.2641 -0.0178 -0.0913 -0.0244 -0.0143 0.0048 0.0224 18 O1 2py -0.5044 -0.2033 0.1334 -0.4704 0.0296 0.2155 0.0900 0.0457 0.0029 -0.0454 19 O1 2py -0.3254 -0.1438 0.1749 -0.1869 0.1192 -0.0017 0.0205 0.0925 -0.0613 -0.3141 20 O23 1s -0.0022 -0.9995 0.2182 -0.2143 -0.5393 1.1570 -0.1443 -0.1834 0.0035 0.4514 21 O23 1s -0.0003 -0.0869 -0.0641 -0.1701 -0.4710 1.1635 -0.3738 -0.4332 -0.0097 0.6782 22 O23 2px 0.9368 -0.0011 -0.1113 -0.2073 0.0792 0.0650 0.1519 0.0698 0.0180 0.2166 23 O23 2px -0.8834 0.0949 -0.1777 0.2144 -0.1758 -0.1771 -0.5693 -0.2548 -0.0296 -0.7213 24 O23 2px -0.5658 -0.0369 -0.1287 0.0597 0.0001 0.1033 -0.1305 -0.0454 -0.1084 0.0824 25 O23 2py -0.5393 0.3722 -0.3089 0.1679 0.1004 -0.0678 0.2154 0.0933 0.0046 0.4206 26 O23 2py 0.5085 -0.2436 -0.0408 -0.5678 -0.2439 0.1215 -0.8076 -0.3492 -0.0364 -1.3409 27 O23 2py 0.3257 -0.3548 0.1273 -0.2719 0.2389 0.1723 -0.1856 0.0893 0.0651 -0.4890 28 N1 1s -0.0003 -0.0761 -0.0586 0.0014 0.3453 0.0643 -0.0278 -0.0081 -0.0018 -0.1023 29 N1 2px -0.0178 0.0948 0.1427 0.0954 -0.5554 -0.1638 0.0498 0.0193 0.0040 0.1425 30 N1 2px 0.0115 0.1020 0.4525 0.3155 0.9651 -0.0251 -0.1301 -0.0444 0.0585 -0.1543 31 N1 2py 0.0116 0.2268 0.3056 0.0823 -0.9688 -0.3058 0.0884 0.0136 0.0016 0.3018 32 N1 2py -0.0067 -0.1439 0.6894 0.4966 1.7195 0.0971 -0.1235 -0.0435 -0.0380 -0.2197 33 N1 2pz 0.0008 0.1854 0.2624 0.0549 -0.7704 -0.2102 0.1095 0.0228 0.0041 0.2907 34 N1 2pz 0.0001 -0.0530 0.5358 0.4539 1.3978 -0.0387 -0.0930 -0.1134 -0.0074 -0.0995 35 N2 2py -0.0107 0.0311 0.0292 -0.0415 -0.0036 -0.0113 0.0011 -0.0100 0.0008 0.0270 36 N2 2py 0.0058 -0.1616 -0.0477 -0.0253 0.0252 0.0687 0.0502 0.0108 0.0377 0.0219 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0045 -0.0009 0.0003 0.0000 0.0060 -0.0002 0.0050 -0.0042 0.0170 0.0001 2 FE 2py 0.1396 -0.0932 0.0565 0.0010 0.1492 0.0081 -0.1649 -0.1611 -0.1366 0.0129 3 FE 2py -0.2511 0.2158 -0.0455 -0.0017 -0.3043 -0.0142 0.2863 0.3758 0.2970 -0.0225 4 FE 2py 2.1222 -1.4928 -0.7222 -0.0002 0.0635 0.0144 -0.3085 -1.2908 -0.4183 0.4579 5 FE 2py -0.1397 -0.1266 0.1358 0.0075 -0.0657 0.0138 -0.4930 -1.1076 0.7567 -0.8262 6 FE 3d2- 0.0810 0.0099 -0.1482 -0.0009 -0.0411 -0.0005 -0.0162 -0.1443 0.1083 -0.0115 7 FE 3d2- -0.5599 0.0664 0.6832 0.0044 0.2765 0.0080 -0.0501 0.6581 -0.6020 0.0745 8 FE 3d2- 0.3552 0.8064 -1.7812 -0.0123 -0.5970 -0.0568 0.7887 -2.1415 3.5057 -0.3505 9 FE 3d1- 0.3311 -0.0273 -0.0220 -0.0003 -0.0701 -0.0039 0.0912 0.0738 -0.0310 -0.0379 10 FE 3d1- -1.5489 0.2989 0.2726 0.0021 0.5168 0.0203 -0.4383 -0.2889 0.0731 0.2056 11 FE 3d1- 0.7574 0.9648 0.9468 0.0001 -1.1190 0.0107 -0.1822 2.3770 -0.4777 0.0117 12 FE 4f3- 0.0017 -0.0019 -0.0005 0.0096 0.0014 -0.0607 -0.0028 -0.0010 -0.0005 -0.0005 13 FE 4f2- 0.2805 -0.1874 -0.0119 0.0007 0.0153 0.0006 0.0056 -0.0765 -0.0202 -0.0191 14 FE 4f1- 0.2153 -0.1212 -0.1153 -0.0011 -0.0254 -0.0010 0.0200 -0.0172 -0.0257 0.0270 15 H2 1s 0.7624 0.9010 0.2115 0.0020 -0.0838 -0.0067 0.0068 -0.2083 0.6368 -0.6072 16 H2 1s -0.1220 -2.2680 -1.1873 -0.0119 -1.7963 -0.0362 0.8927 1.0720 -0.4648 2.5931 17 O1 2py 0.0263 0.0921 -0.2858 0.1748 0.1090 -0.1825 0.2347 -0.0335 -0.1117 -0.0340 18 O1 2py -0.1297 -0.1298 0.8003 -0.4271 -0.3109 0.4991 -0.6912 0.2730 0.2422 0.1511 19 O1 2py -0.3081 0.3811 0.2380 0.8363 0.2193 -1.2595 0.6733 1.7095 -1.9201 0.1559 20 O23 1s 1.5019 -0.6949 -0.2536 0.0024 1.1644 0.0131 -0.1346 -0.9964 -1.1278 -0.0571 21 O23 1s 2.5239 -1.4556 -0.3294 0.0084 2.7794 0.0365 -0.4868 -2.4800 -2.5871 -0.5037 22 O23 2px -0.2042 0.1850 0.3860 0.3109 0.1474 -0.2828 -0.3369 0.0217 0.0148 0.0623 23 O23 2px 1.0322 -0.6695 -1.2620 -0.7623 -0.5156 0.7601 1.0875 -0.3446 0.0933 -0.1807 24 O23 2px 0.5157 -0.1009 -0.7063 1.4505 -0.5429 -2.1423 -0.3295 -1.0121 1.8072 1.4554 25 O23 2py -0.3022 0.5071 0.1170 -0.1776 0.4586 0.1771 -0.0639 -0.0449 -0.1996 0.0394 26 O23 2py 1.5310 -1.4270 -0.6305 0.4325 -1.4775 -0.4921 0.3625 -0.0104 0.6512 -0.0100 27 O23 2py 0.2725 0.6108 -0.6633 -0.8552 -0.5910 1.1959 1.1421 1.5716 -0.7212 2.8376 28 N1 1s -0.0561 -0.0006 0.0385 0.0001 0.0212 -0.0002 0.0092 0.0173 0.1214 1.0737 29 N1 2px 0.0325 0.2671 -0.4620 0.7884 -0.3330 0.7492 -0.5827 -0.0324 -0.1732 -0.4645 30 N1 2px 0.2244 -0.2671 0.3300 0.4455 -0.0270 0.8707 -0.8703 0.7849 -1.2548 0.9267 31 N1 2py 0.1602 0.0218 -0.2933 -0.4705 0.3429 -0.4008 -0.2116 0.5286 0.6294 -0.1124 32 N1 2py -0.1110 -0.4202 -0.0823 -0.2658 0.8619 -0.4486 -0.3200 0.3076 -0.1354 0.5041 33 N1 2pz 0.0453 0.2133 0.5428 0.0172 -0.5969 -0.0446 0.6950 -0.5912 -0.2719 0.7682 34 N1 2pz -0.0737 -0.3421 0.0862 0.0110 0.2634 -0.0438 0.8407 -1.0544 -0.3316 -0.8054 35 N2 2py 0.0514 -0.2146 0.2378 0.4605 0.4520 0.4056 0.4509 0.2925 0.4662 0.3396 36 N2 2py -0.2512 0.0294 -0.3374 0.2561 0.4438 0.4458 0.6587 -0.5322 1.0206 -0.5409 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0741 -0.0025 0.0602 -0.1069 1.7287 0.3275 2 FE 2py -0.0207 -0.0005 0.0094 -0.0213 1.1776 0.2363 3 FE 2py 0.1127 -0.0020 0.0607 -0.0990 -0.6814 -0.1549 4 FE 2py -0.4430 -0.0107 0.4102 0.5833 0.0008 1.4464 5 FE 2py -0.2304 0.0061 -0.3328 0.2748 0.7827 -3.7343 6 FE 3d2- -0.0371 0.0002 -0.0007 -0.0025 -0.0006 0.0010 7 FE 3d2- 0.1968 0.0007 -0.0471 0.0303 0.0266 -0.0160 8 FE 3d2- 0.0777 -0.0376 1.2735 -1.0555 -0.4372 1.0114 9 FE 3d1- -0.0141 -0.0002 0.0057 0.0031 -0.0044 -0.0071 10 FE 3d1- 0.1109 0.0025 -0.0628 -0.0393 0.0500 0.0206 11 FE 3d1- -0.6500 -0.0028 0.1146 -0.1515 -0.1172 0.4252 12 FE 4f3- 0.0002 0.0377 0.0005 0.0005 -0.0001 -0.0003 13 FE 4f2- 0.0181 -0.0003 -0.0125 0.0040 -0.0019 0.0068 14 FE 4f1- -0.0191 0.0003 0.0004 -0.0028 -0.0048 0.0034 15 H2 1s -0.3270 0.0197 -0.6321 -0.2475 -0.0307 -0.0559 16 H2 1s 1.3344 -0.1102 3.6122 1.1717 -0.5000 1.4730 17 O1 2py 0.0097 -0.0080 -0.0163 0.0118 -0.0050 0.0278 18 O1 2py -0.0830 -0.0177 0.0472 -0.0631 0.0299 -0.1973 19 O1 2py 0.2854 0.4061 -0.2489 0.4999 -0.1812 0.9873 20 O23 1s -0.0116 0.0125 -0.4229 0.3349 0.1228 -0.2334 21 O23 1s -0.1952 0.0517 -1.7255 0.8778 0.5152 -0.8561 22 O23 2px -0.0038 -0.0151 -0.0003 -0.0170 0.0333 -0.0278 23 O23 2px 0.0677 -0.0321 0.1559 0.1587 -0.1344 0.2612 24 O23 2px 0.4047 0.6184 2.4107 -0.1285 -0.4614 1.5302 25 O23 2py 0.0127 0.0099 -0.0321 -0.0057 0.0477 0.0075 26 O23 2py -0.0481 0.0040 0.3691 0.1489 -0.1730 0.0579 27 O23 2py 1.2648 -0.5038 3.5975 0.7744 -1.1625 4.6267 28 N1 1s 1.3290 0.0384 -1.2031 0.1544 0.0244 -0.2700 29 N1 2px 0.6893 1.0060 0.0493 -0.1198 -0.0336 0.0524 30 N1 2px -0.9631 -1.7625 -0.3170 0.4942 0.1604 -0.0321 31 N1 2py 0.1828 -0.5796 -0.1737 0.7730 0.0767 -0.1015 32 N1 2py -0.0648 1.0250 0.1457 -1.6840 -0.3355 1.1212 33 N1 2pz -0.4325 0.0100 -0.1966 -0.7304 0.0372 -0.2149 34 N1 2pz 0.9456 -0.0155 0.3431 1.5342 -0.1692 1.2122 35 N2 2py -0.5008 0.5883 -0.0743 0.4911 0.0680 -0.0967 36 N2 2py 0.7935 -1.0355 0.2485 -1.2718 -0.3078 0.5899 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9902 1.9896 1.9855 1.9844 1.9751 1.9688 1.1095 1.0203 0.9749 1 FE 1s -0.5930 -0.0687 0.0012 -0.1369 0.0065 -0.1058 -0.0047 0.0054 0.0002 -0.0004 2 FE 1s -1.0481 -0.1275 0.0022 -0.2655 0.0126 -0.2119 -0.0095 0.0090 0.0003 -0.0009 3 FE 1s -0.6840 -0.1034 0.0017 -0.2088 0.0100 -0.1814 -0.0082 0.0296 0.0003 -0.0006 4 FE 1s -0.0344 -0.0922 0.0033 -0.1594 0.0025 0.5214 0.0247 -0.1635 -0.0009 0.0046 5 FE 1s -0.0384 0.4269 -0.0108 0.7495 -0.0228 -0.8881 -0.0424 0.0943 0.0005 -0.0043 6 FE 1s 0.0164 -0.0440 0.0012 -0.1159 0.0045 0.0098 0.0005 -0.0087 0.0000 0.0000 7 FE 2px 0.0000 -0.0018 -0.1338 -0.0040 -0.0831 0.0008 -0.0248 0.0000 0.0009 0.0027 8 FE 2px 0.0001 -0.0119 -0.8837 -0.0267 -0.5580 0.0053 -0.1712 0.0001 0.0063 0.0194 9 FE 2px 0.0001 -0.0063 -0.4578 -0.0145 -0.3075 0.0013 -0.0615 0.0000 -0.0081 -0.0069 10 FE 2px 0.0001 0.0002 -0.0272 0.0007 0.0206 -0.0090 0.2056 -0.0003 -0.0456 -0.0866 11 FE 2px -0.0001 -0.0004 -0.1801 0.0140 0.3838 0.0088 -0.0958 -0.0001 0.0607 0.0934 12 FE 2pz -0.0035 0.1393 -0.0010 -0.0725 0.0020 0.0227 0.0009 0.0017 0.0000 0.0000 13 FE 2pz -0.0228 0.9216 -0.0067 -0.4866 0.0135 0.1554 0.0065 0.0115 0.0000 -0.0001 14 FE 2pz -0.0050 0.4617 -0.0029 -0.3137 0.0094 0.0914 0.0039 -0.0040 0.0000 0.0002 15 FE 2pz -0.0635 0.2656 -0.0076 0.6071 -0.0216 -0.3400 -0.0167 0.1393 0.0010 -0.0022 16 FE 2pz -0.0391 0.0607 -0.0016 0.1938 -0.0086 0.1039 0.0048 0.0058 0.0000 0.0005 17 FE 3d0 0.0036 0.0184 -0.0002 0.0114 -0.0006 -0.0866 -0.0029 -1.2632 -0.0073 0.0105 18 FE 3d0 0.0013 0.0045 0.0001 -0.0157 0.0005 -0.0315 -0.0010 -0.3915 -0.0020 0.0030 19 FE 3d0 0.0544 -0.2187 0.0060 -0.4945 0.0176 0.2492 0.0120 -0.0762 -0.0004 0.0013 20 FE 3d1+ -0.0001 -0.0001 -0.0286 0.0028 0.0797 0.0073 -0.1493 0.0023 -1.1623 -0.5012 21 FE 3d1+ 0.0000 -0.0001 -0.0410 0.0035 0.0950 0.0054 -0.0977 0.0009 -0.3215 -0.1166 22 FE 3d1+ -0.0001 -0.0006 -0.1657 0.0127 0.3574 0.0116 -0.1719 0.0005 0.1227 0.1723 23 FE 3d2+ 0.0001 0.0002 0.0085 -0.0015 -0.0429 -0.0096 0.1631 0.0124 -0.4923 1.1604 24 FE 3d2+ -0.0001 0.0000 0.0215 -0.0026 -0.0595 -0.0062 0.0972 0.0039 -0.1494 0.2973 25 FE 3d2+ 0.0001 0.0000 -0.0232 0.0014 0.0450 -0.0017 0.0439 0.0000 0.0017 -0.0290 26 FE 4f0 0.0001 0.0004 -0.0005 -0.0010 0.0011 0.0038 -0.0002 -0.0012 0.0002 0.0002 27 FE 4f1+ 0.0001 -0.0002 0.0016 -0.0006 0.0009 0.0001 -0.0008 0.0000 -0.0002 0.0002 28 FE 4f2+ -0.0001 0.0005 0.0013 0.0007 -0.0013 0.0000 -0.0024 0.0001 0.0000 0.0011 29 FE 4f3+ 0.0000 -0.0010 -0.0001 -0.0005 -0.0001 0.0035 0.0002 -0.0006 0.0000 0.0000 30 O1 2pz -0.0194 -0.0299 -0.0802 0.0087 0.0752 0.2997 0.4616 -0.0488 -0.0328 -0.1214 31 O1 2pz -0.0152 -0.0244 -0.0819 0.0086 0.0942 0.2453 0.3687 -0.0409 -0.0292 -0.1095 32 O1 2pz 0.0329 -0.1472 0.0756 -0.3149 -0.1546 0.1939 0.1137 -0.0394 -0.0453 -0.0644 33 O23 2pz -0.0396 -0.0594 0.0837 0.0099 -0.0848 0.6607 -0.4148 -0.0963 0.0309 0.1232 34 O23 2pz -0.0312 -0.0484 0.0847 0.0072 -0.1023 0.5390 -0.3306 -0.0804 0.0277 0.1107 35 O23 2pz 0.0656 -0.2950 -0.0638 -0.6118 0.1865 0.4078 -0.0844 -0.0784 0.0445 0.0664 36 N1 1s -0.0214 0.0626 -0.0494 0.1397 0.0931 -0.0190 -0.0314 0.0070 0.0129 0.0200 37 N1 2px 0.0468 -0.1497 0.1146 -0.3444 -0.2228 0.0494 0.0844 -0.0136 -0.0449 -0.0536 38 N1 2px 0.0465 -0.1520 0.2261 -0.3551 -0.4481 0.0703 0.1010 -0.0242 -0.0878 -0.1360 39 N1 2py 0.0809 -0.2592 0.2112 -0.5970 -0.4074 0.0863 0.1257 -0.0238 -0.0555 -0.1007 40 N1 2py 0.0804 -0.2636 0.1913 -0.6000 -0.3678 0.1273 0.1416 -0.0415 -0.0778 -0.1222 41 N1 2pz 0.0654 -0.2062 0.1728 -0.4783 -0.3343 0.0575 0.1040 -0.0333 -0.0545 -0.0777 42 N1 2pz 0.0740 -0.2422 0.2050 -0.5456 -0.3998 0.1115 0.1405 -0.0217 -0.0875 -0.1336 43 N2 1s -0.0106 0.0315 0.0471 0.0645 -0.1011 -0.0132 0.0298 0.0035 -0.0128 -0.0202 44 N2 2px -0.0465 0.1505 0.2293 0.3181 -0.5037 -0.0681 0.1428 0.0138 -0.0702 -0.1149 45 N2 2px -0.0461 0.1532 0.2675 0.3179 -0.5819 -0.0936 0.1616 0.0238 -0.1110 -0.1754 46 N2 2pz 0.0325 -0.1037 -0.1652 -0.2200 0.3617 0.0417 -0.0990 -0.0168 0.0542 0.0784 47 N2 2pz 0.0368 -0.1218 -0.1961 -0.2501 0.4304 0.0720 -0.1315 -0.0106 0.0872 0.1345 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0229 0.0172 0.0115 0.0073 0.0068 0.0054 0.0051 0.0047 0.0034 0.0034 1 FE 1s 0.2122 0.0005 -0.1357 0.0016 -0.0016 0.0630 0.3855 0.0009 -0.0039 0.1281 2 FE 1s 0.5814 0.0013 -0.3930 0.0055 -0.0061 0.1845 1.3676 0.0034 -0.0145 0.4782 3 FE 1s 0.1584 0.0005 -0.0993 -0.0021 0.0039 0.0877 -0.5072 -0.0015 0.0054 -0.1925 4 FE 1s -1.9863 -0.0069 1.8771 -0.0142 0.0046 -1.2472 -3.7490 -0.0068 0.0608 -2.0796 5 FE 1s 3.6473 0.0128 -4.6445 0.0252 -0.0745 -5.5726 -2.3936 -0.0074 -0.1719 6.6392 6 FE 1s 0.0733 0.0002 -0.1449 0.0015 -0.0055 -0.5034 -0.4305 -0.0003 -0.0031 0.1376 7 FE 2px 0.0000 -0.0454 -0.0001 -0.0471 0.0320 -0.0014 0.0011 -0.1114 0.0525 0.0010 8 FE 2px 0.0004 -0.3761 -0.0012 -0.4275 0.2974 -0.0130 0.0102 -1.0837 0.5420 0.0100 9 FE 2px 0.0000 0.1209 0.0006 0.3292 -0.2205 0.0110 -0.0092 1.0350 -0.6065 -0.0113 10 FE 2px -0.0033 1.0011 0.0015 1.2384 -0.5134 0.0266 -0.0160 1.3138 -1.2174 -0.0336 11 FE 2px 0.0001 -0.0204 -0.0002 -0.1121 -0.2698 0.0056 -0.0033 0.6358 0.3147 0.0105 12 FE 2pz -0.0033 0.0001 -0.0660 0.0003 -0.0012 -0.1018 -0.0609 0.0001 -0.0010 0.0262 13 FE 2pz -0.0304 0.0010 -0.5639 0.0028 -0.0112 -0.9711 -0.5849 0.0005 -0.0108 0.2769 14 FE 2pz -0.0448 -0.0006 0.3832 -0.0016 0.0084 0.7908 0.5546 0.0000 0.0125 -0.3192 15 FE 2pz 0.4779 -0.0023 0.8004 -0.0091 0.0326 3.1133 2.2639 0.0027 0.0300 -1.3360 16 FE 2pz -0.6400 -0.0023 0.9460 -0.0066 0.0199 1.5969 0.8838 0.0013 0.0295 -1.1334 17 FE 3d0 -0.1818 0.0016 -0.5419 -0.0060 0.0050 0.6192 -0.1956 -0.0060 -0.0007 0.0247 18 FE 3d0 0.1478 -0.0030 1.0220 0.0151 -0.0144 -1.7041 0.4106 0.0150 0.0023 -0.0650 19 FE 3d0 -0.6020 -0.0026 0.4997 0.0001 -0.0039 -0.5326 -0.8086 -0.0019 0.0070 -0.2623 20 FE 3d1+ -0.0008 -0.0164 0.0033 -0.4522 -0.6803 0.0044 0.0004 0.0316 -0.1437 -0.0044 21 FE 3d1+ 0.0014 0.0623 -0.0053 1.0239 1.4106 -0.0107 0.0003 -0.3799 0.2556 0.0078 22 FE 3d1+ 0.0023 -0.3982 -0.0030 -0.5834 0.1785 -0.0062 0.0027 -0.0666 0.2749 0.0059 23 FE 3d2+ 0.0008 -0.1465 0.0020 0.5632 -0.4313 0.0064 -0.0023 -0.3517 0.1240 0.0025 24 FE 3d2+ -0.0006 0.0980 -0.0041 -1.1354 0.6816 -0.0099 0.0033 0.9387 -0.2229 -0.0038 25 FE 3d2+ 0.0003 0.2183 -0.0013 0.0572 0.0827 0.0032 -0.0002 0.1446 -0.0695 -0.0031 26 FE 4f0 -0.0060 -0.0003 0.0133 0.0020 -0.0007 -0.0647 0.0422 0.0012 0.0014 -0.0203 27 FE 4f1+ -0.0002 -0.0126 0.0002 -0.0050 0.0161 -0.0001 0.0001 0.0015 0.0303 -0.0010 28 FE 4f2+ -0.0002 -0.0015 0.0014 0.0078 -0.0022 0.0051 0.0014 0.0159 -0.0122 -0.0026 29 FE 4f3+ -0.0034 0.0009 -0.0006 0.0019 -0.0012 -0.0147 0.0439 0.0066 -0.0040 -0.0094 30 O1 2pz 0.4386 -0.6854 0.1149 0.1756 0.0684 0.1550 -0.2921 0.2791 -0.0243 -0.0032 31 O1 2pz -0.1390 0.3862 -0.1184 -0.0374 0.0669 -0.1673 0.5905 -0.6756 0.1808 0.0451 32 O1 2pz -0.5364 0.1301 0.4005 -0.1054 0.1753 0.2231 0.3290 -0.7864 0.2564 -0.6275 33 O23 2pz 0.8762 0.6866 0.2386 -0.1851 -0.0599 0.3012 -0.5762 -0.2867 0.0252 -0.0051 34 O23 2pz -0.2802 -0.3877 -0.2443 0.0524 -0.0779 -0.3155 1.1683 0.6899 -0.1861 0.0763 35 O23 2pz -1.0698 -0.1328 0.7959 0.1074 -0.1676 0.4732 0.6399 0.7908 -0.2081 -1.2716 36 N1 1s 0.0860 -0.0313 -0.1316 -0.0254 0.0235 -0.0854 0.0116 -0.0888 -0.1917 -0.2841 37 N1 2px -0.1884 0.1115 0.2304 0.0899 0.0488 0.1549 -0.0528 0.1564 0.3222 0.4260 38 N1 2px -0.2361 0.0137 0.2967 0.3952 0.1180 0.1439 -0.0611 -0.2564 -0.5352 -0.9974 39 N1 2py -0.3260 0.0976 0.3998 0.1796 -0.1062 0.2699 -0.0921 0.2130 0.5334 0.7369 40 N1 2py -0.4081 0.1725 0.5134 0.4011 0.2304 0.2489 -0.1053 -0.3409 -0.8427 -1.7253 41 N1 2pz -0.2342 0.0891 0.4248 0.1309 -0.0032 0.1383 -0.0540 0.2096 0.4326 0.6378 42 N1 2pz -0.3244 0.1669 0.2545 0.4809 0.1328 0.1514 0.1060 -0.2475 -0.7615 -1.4252 43 N2 1s 0.0430 0.0320 -0.0660 0.0264 -0.0257 -0.0416 0.0047 0.0902 0.2024 -0.1337 44 N2 2px 0.1881 0.1429 -0.2315 0.2046 -0.0760 -0.1510 0.0486 0.2686 0.6552 -0.3991 45 N2 2px 0.2351 0.1592 -0.2954 0.5487 0.2499 -0.1432 0.0603 -0.4284 -1.0752 0.9523 46 N2 2pz -0.1171 -0.0915 0.2133 -0.1326 0.0083 0.0664 -0.0238 -0.2126 -0.4570 0.3002 47 N2 2pz -0.1610 -0.1674 0.1257 -0.4817 -0.1285 0.0734 0.0551 0.2526 0.8162 -0.6793 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0020 0.0019 0.0019 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.1767 0.0024 0.4014 -0.0146 0.0873 -0.0022 0.7064 0.0034 -0.0441 0.0008 2 FE 1s 0.7302 0.0106 1.7471 -0.0657 0.4009 -0.0098 3.5363 0.0167 -0.2184 0.0039 3 FE 1s -0.5508 -0.0110 -1.6069 0.0686 -0.4475 0.0091 -4.4390 -0.0097 0.1244 -0.0033 4 FE 1s -0.7048 0.0091 0.4141 -0.0468 0.4482 -0.0006 7.6045 0.0958 -1.3680 0.0153 5 FE 1s -4.8021 -0.0185 -5.8182 0.0193 0.3208 0.0341 9.7764 -0.1251 2.2872 -0.0417 6 FE 1s -0.4201 0.0006 -0.3563 0.0047 0.0204 0.0022 1.1006 0.0585 -0.8433 0.0073 7 FE 2px -0.0005 -0.0093 -0.0005 -0.0243 -0.0023 -0.0876 -0.0001 -0.0100 -0.0008 -0.0028 8 FE 2px -0.0054 -0.1103 -0.0060 -0.2809 -0.0267 -1.1387 -0.0013 -0.1225 -0.0124 -0.1237 9 FE 2px 0.0070 0.1620 0.0092 0.4133 0.0364 1.6572 0.0019 0.3256 0.0294 0.2284 10 FE 2px -0.0094 -0.4246 -0.0269 -0.9855 -0.0675 -3.4766 -0.0020 -2.8353 -0.2195 -0.9319 11 FE 2px -0.0011 -0.0426 -0.0007 -0.0409 0.0025 -0.4853 -0.0028 0.0714 -0.0026 -0.3543 12 FE 2pz 0.0643 0.0001 0.0763 -0.0013 -0.0026 -0.0003 -0.0338 0.0000 -0.0002 0.0000 13 FE 2pz 0.7197 0.0018 0.9324 -0.0176 -0.0193 -0.0042 -0.5680 -0.0060 0.0759 0.0001 14 FE 2pz -1.0118 -0.0027 -1.3154 0.0197 0.0518 0.0064 1.0888 0.0061 -0.0743 -0.0006 15 FE 2pz 2.8675 0.0017 3.2256 0.0125 -0.4871 -0.0176 -7.1073 0.0284 -0.3466 0.0111 16 FE 2pz 1.3101 0.0019 1.4007 -0.0060 -0.1108 -0.0089 -3.0288 -0.0390 0.4869 0.0015 17 FE 3d0 0.0322 0.0010 0.1402 0.0031 -0.0282 -0.0003 -0.1920 0.0130 -0.1910 0.0016 18 FE 3d0 -0.2332 -0.0032 -0.5730 -0.0120 0.1247 0.0021 1.0403 -0.0542 0.7960 -0.0072 19 FE 3d0 -0.6319 0.0045 -0.2363 0.0078 0.0619 0.0032 1.3844 0.2037 -3.0404 0.0234 20 FE 3d1+ -0.0014 0.0092 -0.0015 -0.0414 -0.0019 -0.1665 -0.0004 -0.0297 0.0004 0.1842 21 FE 3d1+ 0.0037 -0.0040 0.0056 0.1680 0.0077 0.6683 0.0010 0.2176 0.0055 -0.7176 22 FE 3d1+ -0.0025 0.3123 0.0061 0.3115 0.0425 0.2395 -0.0042 2.5393 0.2261 3.4799 23 FE 3d2+ 0.0013 0.0149 0.0006 0.0245 0.0001 0.1440 0.0000 -0.0224 0.0004 0.1758 24 FE 3d2+ -0.0034 -0.0547 -0.0022 -0.0919 -0.0020 -0.5157 0.0000 -0.0071 -0.0079 -0.6688 25 FE 3d2+ 0.0007 -0.0268 -0.0034 -0.1193 -0.0054 -0.1259 -0.0021 -0.9035 -0.0313 2.6401 26 FE 4f0 -1.1639 0.0119 0.7703 -0.0142 0.1036 0.0016 -0.1769 -0.0088 0.0708 0.0000 27 FE 4f1+ 0.0071 1.3920 -0.0126 -0.2168 -0.0193 -0.0413 -0.0007 -0.0831 -0.0071 -0.0549 28 FE 4f2+ -0.0077 -0.1912 -0.0124 -1.3461 -0.1496 0.3103 0.0004 0.1652 0.0090 -0.0078 29 FE 4f3+ -0.0615 0.0053 0.1111 0.1499 -1.3903 -0.0149 0.1163 -0.0054 0.0994 0.0004 30 O1 2pz 0.0304 -0.0367 0.0732 -0.0543 0.0014 -0.1193 0.0123 -0.3345 0.1736 0.0316 31 O1 2pz -0.0067 0.1178 -0.1030 0.2420 -0.0329 0.6284 -0.3953 1.1383 -0.4720 -0.0233 32 O1 2pz 0.2470 -0.0042 0.3108 0.0794 0.0364 0.9443 -0.7031 -0.4557 -0.4850 -0.8676 33 O23 2pz 0.0604 0.0383 0.1509 0.0493 0.0137 0.1174 0.0231 0.2908 0.4101 -0.0381 34 O23 2pz -0.0172 -0.1222 -0.2256 -0.2204 -0.1154 -0.6256 -0.7873 -1.0170 -1.1686 0.0410 35 O23 2pz 0.4861 0.0119 0.6101 -0.0920 0.0912 -0.9486 -1.4196 0.5247 -0.8544 0.8760 36 N1 1s -0.0235 -0.0005 -0.0290 0.0007 0.0088 0.0268 0.0618 -0.0026 -0.0025 0.0063 37 N1 2px 0.0459 -0.0144 0.0831 -0.0374 -0.0013 -0.1401 -0.0020 -0.6352 0.2308 0.4287 38 N1 2px 0.2312 -0.0312 0.3949 -0.0298 0.0020 0.0574 -0.0004 -0.6411 -0.5302 -1.0156 39 N1 2py 0.0792 -0.0047 0.1458 -0.0050 0.0028 -0.0954 -0.0046 0.3147 0.4906 -0.4972 40 N1 2py 0.3939 -0.0006 0.6863 -0.0606 0.0209 -0.1790 -0.0055 -0.1627 -0.8136 0.7745 41 N1 2pz 0.1004 0.0003 0.1594 -0.0055 -0.0096 -0.0928 -0.1256 0.3721 -0.4602 0.3691 42 N1 2pz 0.4045 -0.0343 0.4311 -0.1208 0.0313 -0.2700 -0.0531 -0.3935 0.3185 -0.4918 43 N2 1s -0.0124 0.0009 -0.0138 0.0000 0.0050 -0.0263 0.0306 0.0032 -0.0013 -0.0069 44 N2 2px -0.0458 -0.0127 -0.0834 -0.0171 -0.0019 -0.1497 0.0020 0.0099 -0.2738 -0.2060 45 N2 2px -0.2303 -0.0177 -0.3999 -0.0568 -0.0151 -0.1234 0.0034 -0.5586 0.4325 0.1511 46 N2 2pz 0.0501 0.0008 0.0789 0.0031 -0.0060 0.0903 -0.0619 -0.3232 -0.2705 -0.3579 47 N2 2pz 0.2042 0.0349 0.2207 0.1084 0.0310 0.2677 -0.0281 0.3541 0.2089 0.4899 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0003 -0.0012 -0.0834 0.0006 -0.1330 0.0046 0.0000 -0.0145 0.0001 -0.0078 2 FE 1s -0.0022 -0.0081 -0.5412 0.0036 -0.9744 0.0644 0.0015 0.2512 -0.0010 0.0492 3 FE 1s 0.0030 0.0155 0.9954 -0.0073 1.4782 0.0424 -0.0028 -0.4858 0.0022 -0.1186 4 FE 1s -0.0096 -0.0288 -1.7166 0.0132 -4.2983 -1.6576 0.0079 1.5187 0.0005 -1.0327 5 FE 1s 0.0858 0.0947 5.9003 -0.0510 36.6730 -3.9458 -0.0653 -12.4852 0.0272 3.6505 6 FE 1s -0.0016 -0.0045 -0.1600 0.0011 1.4757 -1.6977 -0.0017 -0.5684 0.0031 0.5212 7 FE 2px -0.0119 -0.0016 0.0003 0.0164 0.0001 0.0002 -0.0207 0.0001 0.0522 -0.0003 8 FE 2px 0.3584 -0.0702 -0.0012 -0.2083 -0.0003 -0.0001 0.0262 0.0000 0.0057 -0.0002 9 FE 2px -0.6751 0.1845 0.0019 0.4807 0.0005 0.0004 -0.0993 0.0002 0.0529 0.0002 10 FE 2px 3.0562 -1.1964 -0.0069 -2.8348 -0.0014 -0.0015 0.9838 -0.0024 -0.3057 -0.0025 11 FE 2px 1.7550 0.2443 -0.0217 -0.9569 -0.0037 -0.0074 -0.6225 0.0032 -0.6975 -0.0031 12 FE 2pz 0.0000 -0.0001 -0.0062 0.0001 0.0391 -0.0605 0.0000 -0.0207 -0.0002 0.1001 13 FE 2pz 0.0000 0.0025 0.1297 -0.0014 -0.1779 0.1827 0.0000 -0.0209 0.0001 0.0212 14 FE 2pz -0.0001 -0.0064 -0.3476 0.0035 0.3672 -0.4919 0.0001 0.0374 -0.0004 0.0776 15 FE 2pz 0.0046 0.0619 3.1847 -0.0325 -1.1586 5.7309 -0.0016 -0.3571 -0.0056 0.4855 16 FE 2pz -0.0131 -0.0053 -0.5629 0.0033 -8.1810 3.2987 0.0140 2.5081 -0.0070 -1.2733 17 FE 3d0 -0.0008 0.0002 0.0204 -0.0001 -0.0534 -0.0909 -0.0001 -0.0163 0.0002 -0.0097 18 FE 3d0 0.0034 -0.0036 -0.2660 0.0021 0.3335 0.3829 0.0002 0.0635 -0.0012 0.1234 19 FE 3d0 -0.0232 -0.0268 -0.9087 0.0153 -5.2390 -7.1827 0.0064 1.6096 0.0196 -3.8611 20 FE 3d1+ -0.0992 0.0280 -0.0001 -0.0493 0.0002 -0.0002 -0.0260 0.0000 -0.0091 0.0000 21 FE 3d1+ 0.4772 -0.1081 0.0016 0.3588 -0.0010 0.0017 0.1224 0.0000 0.1297 0.0005 22 FE 3d1+ -1.8981 3.5158 -0.0598 -0.4889 0.0021 -0.0146 -1.0266 -0.0014 -1.8729 -0.0099 23 FE 3d2+ 0.1058 0.0834 -0.0021 -0.0717 -0.0001 -0.0004 0.0202 0.0000 0.0016 -0.0001 24 FE 3d2+ -0.4682 -0.4568 0.0115 0.3445 0.0006 0.0020 -0.1043 0.0002 0.0297 0.0007 25 FE 3d2+ 1.0751 2.2551 -0.0682 -3.6586 0.0005 -0.0167 0.5378 -0.0052 -2.5333 -0.0147 26 FE 4f0 0.0005 -0.0010 -0.0237 0.0000 0.0009 0.0408 0.0010 -0.0048 0.0011 0.0061 27 FE 4f1+ 0.0151 -0.0315 0.0011 -0.0276 0.0005 0.0002 0.0183 -0.0006 -0.0187 -0.0004 28 FE 4f2+ 0.0181 0.0596 -0.0013 0.0600 0.0000 -0.0015 -0.0177 0.0005 -0.0125 0.0007 29 FE 4f3+ -0.0015 -0.0004 -0.0644 0.0000 0.0016 -0.0266 -0.0003 0.0010 -0.0010 -0.0140 30 O1 2pz -0.2022 -0.1616 -0.1948 -0.1598 -0.0772 -0.0458 0.0213 0.0207 -0.0354 0.0234 31 O1 2pz 0.4727 0.6277 0.7463 0.7041 0.3244 0.1699 -0.1309 -0.1407 0.1992 -0.1934 32 O1 2pz -2.3300 -1.9007 -1.6459 1.2727 -4.3955 -2.2662 -0.1125 1.5425 0.6782 -0.7466 33 O23 2pz 0.2012 0.1507 -0.3973 0.1656 -0.1558 -0.0919 -0.0208 0.0418 0.0350 0.0471 34 O23 2pz -0.4692 -0.5878 1.5191 -0.7253 0.6532 0.3409 0.1279 -0.2835 -0.1952 -0.3890 35 O23 2pz 2.2840 1.8025 -3.4465 -1.2186 -8.7993 -4.5621 0.1356 3.0829 -0.6759 -1.5102 36 N1 1s -0.0736 0.0359 0.0127 0.0695 0.3790 -0.2282 1.1618 1.5905 0.1014 0.0974 37 N1 2px 0.1825 0.4440 0.3578 1.1431 -0.0120 -0.0892 -0.0652 0.1047 -0.8522 0.2473 38 N1 2px 0.8167 -0.6988 0.1715 1.5816 -1.1385 -0.5421 0.3540 0.1858 2.6734 -0.8972 39 N1 2py -0.3262 0.3352 0.6026 -0.6193 -0.0218 -0.1529 0.0982 0.1854 0.7235 0.4362 40 N1 2py -0.2021 0.9557 0.2314 -1.5480 -1.9675 -0.9616 0.1056 0.3112 -2.1320 -1.5834 41 N1 2pz 0.1158 -0.5971 -0.7520 0.0316 0.4693 0.4218 0.2361 0.1837 -0.3379 -0.8342 42 N1 2pz 0.2484 -1.1760 -1.1673 0.2338 -0.1801 1.4177 -0.0511 0.0618 1.0010 2.9896 43 N2 1s 0.0739 -0.0360 0.0059 -0.0687 0.1883 -0.1140 -1.1540 0.8007 -0.1059 0.0489 44 N2 2px -0.1971 0.4948 -0.3617 0.0431 0.0128 0.0874 0.0508 -0.1064 0.2040 -0.2484 45 N2 2px 0.2416 0.4736 -0.1605 -0.5484 1.1369 0.5511 0.2668 -0.1836 -0.5210 0.9032 46 N2 2pz -0.1218 0.5793 -0.3896 -0.0236 0.2347 0.2111 -0.2363 0.0937 0.3434 -0.4140 47 N2 2pz -0.2509 1.1503 -0.6164 -0.2225 -0.0895 0.7026 0.0544 0.0286 -1.0246 1.4852 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0001 -0.0353 -0.0005 0.0002 2.4317 -0.1815 0.0985 2 FE 1s -0.0002 -0.0766 -0.0006 0.0007 2.5209 -0.2075 0.1332 3 FE 1s 0.0005 0.1202 0.0006 -0.0013 -1.6139 0.1691 -0.1280 4 FE 1s -0.0022 -0.3624 -0.0015 0.0024 1.5950 0.5171 0.8908 5 FE 1s 0.0193 -3.2982 -0.0238 0.0228 -3.0027 -14.3044 -15.3436 6 FE 1s 0.0051 -0.3159 -0.0018 0.0095 0.2848 -0.9728 -10.0411 7 FE 2px 0.1918 -0.0102 1.7464 -0.1822 0.0002 -0.0004 0.0000 8 FE 2px 0.0566 -0.0071 1.2097 -0.1340 0.0001 -0.0004 0.0000 9 FE 2px 0.1129 0.0043 -0.7414 0.0992 -0.0001 0.0003 0.0000 10 FE 2px -0.9497 -0.0056 0.9001 -0.4038 0.0002 -0.0011 -0.0005 11 FE 2px -0.3935 -0.0082 -0.3165 -5.9236 -0.0001 -0.0073 -0.0046 12 FE 2pz 0.0002 1.7612 0.0100 -0.0030 0.0158 0.0437 0.0097 13 FE 2pz 0.0000 1.2146 0.0069 -0.0022 -0.0034 0.0361 0.0089 14 FE 2pz 0.0002 -0.7451 -0.0042 0.0017 0.0479 -0.0395 -0.0138 15 FE 2pz -0.0018 1.3727 0.0074 -0.0078 -0.7459 0.1508 0.2112 16 FE 2pz -0.0075 0.9496 0.0066 -0.0161 0.6503 7.2231 8.4709 17 FE 3d0 0.0001 0.0074 0.0000 0.0000 -0.0187 -0.0015 -0.0039 18 FE 3d0 -0.0004 -0.0815 -0.0004 0.0002 0.1099 0.0041 0.0161 19 FE 3d0 -0.0011 -0.1992 -0.0009 0.0063 0.5595 -0.0043 0.3896 20 FE 3d1+ -0.0030 0.0000 0.0037 0.0008 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0259 0.0001 -0.0244 0.0069 0.0000 0.0001 -0.0001 22 FE 3d1+ 1.5152 0.0036 -0.3158 1.2568 -0.0001 0.0019 0.0014 23 FE 3d2+ 0.0119 0.0000 0.0018 0.0088 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0930 0.0000 -0.0066 -0.0406 0.0000 0.0000 -0.0001 25 FE 3d2+ 0.3482 -0.0027 0.1647 -1.0749 0.0001 -0.0022 -0.0007 26 FE 4f0 0.0004 0.0100 0.0000 0.0000 -0.0052 0.0016 -0.0006 27 FE 4f1+ 0.0056 0.0000 0.0039 0.0040 0.0000 0.0002 0.0001 28 FE 4f2+ 0.0062 0.0000 -0.0062 -0.0123 0.0000 0.0000 0.0000 29 FE 4f3+ -0.0004 -0.0029 0.0002 -0.0002 0.0037 0.0036 0.0022 30 O1 2pz -0.0422 0.0051 0.0051 0.0047 0.0072 -0.0083 0.0009 31 O1 2pz 0.3049 0.0254 -0.1055 -0.0326 -0.0902 0.0642 -0.0043 32 O1 2pz -0.9116 0.1377 -0.0119 1.4683 0.3268 0.1568 0.5693 33 O23 2pz 0.0422 0.0102 -0.0050 -0.0042 0.0143 -0.0164 0.0017 34 O23 2pz -0.3050 0.0495 0.1055 0.0302 -0.1803 0.1276 -0.0086 35 O23 2pz 0.9090 0.2672 0.0161 -1.4596 0.6534 0.3084 1.1361 36 N1 1s -0.1728 -0.0482 -0.0039 -0.2974 0.0628 0.2745 0.0357 37 N1 2px -0.7364 -0.0019 0.0786 -0.1198 0.0063 0.0347 -0.0244 38 N1 2px 1.4848 0.1063 -0.2079 0.6796 0.0780 -0.1766 0.1462 39 N1 2py -0.0430 -0.0023 -0.0040 -0.0530 0.0106 0.0600 -0.0412 40 N1 2py 0.1955 0.1802 0.1357 0.3825 0.1357 -0.3079 0.2511 41 N1 2pz 0.4661 0.0579 -0.0369 -0.0819 0.0071 0.1454 0.0477 42 N1 2pz -1.2450 -0.0615 0.2235 0.5536 0.0503 -1.0205 -0.4837 43 N2 1s 0.1726 -0.0234 0.0038 0.2977 0.0315 0.1384 0.0181 44 N2 2px -0.4069 0.0008 0.0357 -0.1057 -0.0061 -0.0348 0.0238 45 N2 2px 0.9146 -0.1029 0.0120 0.6697 -0.0783 0.1784 -0.1443 46 N2 2pz -0.4683 0.0288 0.0372 0.0814 0.0036 0.0731 0.0238 47 N2 2pz 1.2487 -0.0303 -0.2233 -0.5514 0.0250 -0.5116 -0.2420 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9897 1.9850 1.9714 1.0293 0.9905 0.0172 0.0072 0.0067 0.0047 0.0034 1 FE 2py 0.1306 -0.0869 0.0292 -0.0010 -0.0022 0.0454 -0.0474 -0.0336 -0.1109 -0.0519 2 FE 2py 0.8619 -0.5830 0.2010 -0.0078 -0.0158 0.3767 -0.4311 -0.3125 -1.0805 -0.5366 3 FE 2py 0.4450 -0.3224 0.0773 0.0083 0.0061 -0.1214 0.3344 0.2335 1.0342 0.6013 4 FE 2py 0.0257 0.0056 -0.2132 0.0477 0.0726 -1.0016 1.2398 0.5584 1.2978 1.2112 5 FE 2py 0.1982 0.3846 0.0736 -0.0612 -0.0775 0.0199 -0.1187 0.2685 0.6392 -0.3202 6 FE 3d2- 0.0097 0.0389 0.1125 -0.3888 1.2114 -0.1410 -0.5407 -0.4413 0.3582 0.1229 7 FE 3d2- 0.0244 0.0605 0.0771 -0.1166 0.3039 0.0945 1.1066 0.7162 -0.9604 -0.2214 8 FE 3d2- -0.0244 -0.0408 0.0485 0.0017 -0.0293 0.2157 -0.0656 0.0582 -0.1336 -0.0661 9 FE 3d1- 0.0255 0.0666 0.1102 1.2101 0.4052 0.0124 -0.4664 0.6619 0.0349 0.1419 10 FE 3d1- 0.0433 0.0925 0.0802 0.3223 0.0903 -0.0581 1.0593 -1.3920 -0.3860 -0.2521 11 FE 3d1- 0.1839 0.3652 0.1574 -0.1290 -0.1439 0.4000 -0.5704 -0.1786 -0.0726 -0.2729 12 FE 4f3- -0.0003 0.0009 0.0001 -0.0002 -0.0002 0.0013 -0.0021 -0.0009 -0.0054 -0.0054 13 FE 4f2- 0.0013 0.0008 -0.0026 0.0001 0.0010 -0.0020 -0.0079 -0.0039 -0.0157 -0.0121 14 FE 4f1- -0.0020 0.0012 0.0007 0.0002 -0.0002 0.0133 -0.0080 -0.0154 -0.0059 -0.0342 15 O23 2pz -0.1359 -0.0740 0.7912 -0.0654 -0.1695 -1.1901 -0.3178 0.0948 -0.4841 -0.0417 16 O23 2pz -0.1416 -0.1161 0.6382 -0.0602 -0.1573 0.6727 0.0829 0.1414 1.1783 0.3129 17 O23 2pz 0.1396 0.2965 0.1659 -0.0815 -0.0911 0.2251 0.1983 0.3228 1.3495 0.4066 18 N1 1s 0.0908 0.1708 0.0421 -0.0217 -0.0277 0.0549 -0.0453 -0.0445 -0.1540 0.3452 19 N1 2px -0.2250 -0.4309 -0.0955 0.0561 0.0830 -0.0996 0.1821 0.1131 0.2124 -0.5530 20 N1 2px -0.2038 -0.3940 -0.1143 0.0787 0.1024 -0.1729 0.4068 -0.2096 -0.3485 0.8898 21 N1 2py -0.3818 -0.7347 -0.1778 0.1085 0.1384 -0.2267 0.3048 0.0892 0.4010 -0.9713 22 N1 2py -0.4785 -0.9150 -0.2042 0.1805 0.2327 -0.2154 0.8650 -0.3495 -0.6592 1.5891 23 N1 2pz -0.3191 -0.6116 -0.1379 0.0930 0.1090 -0.1568 0.2345 0.0181 0.3598 -0.7788 24 N1 2pz -0.3795 -0.7328 -0.1949 0.1543 0.1931 -0.2896 0.8333 -0.2048 -0.4371 1.3857 25 N2 2py 0.0039 0.0056 -0.0063 0.0057 -0.0027 -0.0270 -0.0053 -0.0533 0.0162 -0.0071 26 N2 2py -0.0631 -0.1165 -0.0031 0.0221 0.0277 0.0430 0.0797 0.0068 -0.0299 0.0239 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py 0.0085 -0.0244 -0.0008 0.0875 -0.0101 0.0029 -0.0001 0.0121 0.0020 -0.0163 2 FE 2py 0.1011 -0.2834 -0.0085 1.1387 -0.1274 0.1215 0.0033 -0.3601 0.0645 0.2071 3 FE 2py -0.1450 0.4169 0.0105 -1.6573 0.3342 -0.2227 -0.0051 0.6792 -0.1727 -0.4794 4 FE 2py 0.3524 -0.9938 -0.0094 3.4748 -2.8713 0.8840 0.0101 -3.0783 1.1392 2.8370 5 FE 2py 0.0371 -0.0441 0.0185 0.4886 0.0654 0.3394 0.0185 -1.7582 -0.2803 0.9300 6 FE 3d2- 0.0117 -0.0259 0.0012 0.1446 0.0206 0.1731 0.0009 0.1048 0.0823 -0.0672 7 FE 3d2- -0.0439 0.0958 -0.0022 -0.5195 0.0119 -0.6661 -0.0022 -0.4664 -0.4560 0.3254 8 FE 3d2- -0.0229 0.1159 -0.0072 -0.1235 0.8881 2.6996 0.0238 1.0924 2.2902 -3.5880 9 FE 3d1- -0.0108 -0.0400 0.0010 0.1662 -0.0244 -0.1816 -0.0030 0.0980 -0.0266 0.0479 10 FE 3d1- 0.0136 0.1650 -0.0028 -0.6690 0.1994 0.7165 0.0136 -0.4736 0.1046 -0.3553 11 FE 3d1- -0.2922 0.3173 0.0445 -0.2418 2.5859 -3.4830 -0.0302 1.8955 -3.4927 0.4168 12 FE 4f3- 0.0249 -0.1384 1.4051 -0.0344 -0.0024 0.0014 0.0529 0.0022 0.0035 -0.0008 13 FE 4f2- -0.1559 1.3525 0.1430 0.3077 -0.1614 -0.0095 -0.0021 0.0177 0.0598 0.0606 14 FE 4f1- -1.3978 -0.1801 0.0074 0.0300 -0.0811 0.0527 0.0005 -0.0160 0.0309 0.0291 15 O23 2pz -0.0559 0.0916 0.0052 -0.2068 0.5503 0.0655 0.0080 -0.3479 -0.2735 -0.2884 16 O23 2pz 0.1756 -0.4084 -0.0173 1.0907 -1.8937 -0.0743 -0.0235 0.8082 1.0567 1.2605 17 O23 2pz -0.0324 -0.1469 0.0564 1.6320 0.8123 -1.5516 0.0248 -4.0223 -3.2842 2.0619 18 N1 1s 0.0013 0.0009 -0.0013 -0.0470 -0.0061 -0.0098 -0.0006 0.1260 -0.0589 -0.1182 19 N1 2px 0.0052 -0.0029 0.0078 0.0943 0.3490 0.4983 -0.9752 0.3142 -0.3451 0.6174 20 N1 2px -0.0020 -0.0609 0.0734 0.1731 -0.2090 -0.7761 -0.9654 0.1816 -0.9678 1.5242 21 N1 2py 0.0181 -0.0382 -0.0024 0.2493 -0.2272 0.1206 0.5659 0.2146 -0.8039 -0.4495 22 N1 2py 0.0225 -0.0840 -0.0379 0.1434 -0.9459 0.1091 0.5517 -0.5846 -0.3995 0.1968 23 N1 2pz 0.0000 -0.0079 0.0033 0.1588 0.6022 -0.6080 -0.0029 -0.2154 1.0170 -0.0345 24 N1 2pz 0.0479 -0.1979 -0.0151 0.4628 -0.6451 0.8628 0.0053 -0.4356 2.0067 -0.3507 25 N2 2py 0.0046 -0.0176 0.0030 0.0420 -0.4037 -0.3523 -0.5726 -0.1800 -0.1062 -0.7549 26 N2 2py 0.0142 -0.0019 0.0324 -0.0826 -0.2793 0.7470 -0.5431 -0.4603 0.6361 -1.2264 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0001 -0.0203 0.0518 -0.1921 1.7484 0.1613 2 FE 2py 0.0004 0.0258 0.0060 -0.0571 1.2112 0.1201 3 FE 2py -0.0011 -0.0980 0.0517 -0.1122 -0.7425 -0.0916 4 FE 2py 0.0069 0.9754 -0.2956 0.9469 0.9035 0.4018 5 FE 2py 0.0053 -0.6067 -0.6857 0.3968 -0.2461 5.9313 6 FE 3d2- -0.0002 -0.0197 -0.0004 0.0119 -0.0016 0.0081 7 FE 3d2- 0.0010 0.1027 -0.0335 -0.0930 0.0059 -0.0386 8 FE 3d2- -0.0108 -0.5440 2.5376 0.3460 -0.1765 -1.0786 9 FE 3d1- 0.0001 -0.0251 -0.0101 0.0031 0.0038 -0.0018 10 FE 3d1- -0.0010 0.1190 0.1329 -0.0262 -0.0249 -0.0038 11 FE 3d1- 0.0049 -1.0153 -1.8919 -1.5113 -0.3297 -1.2587 12 FE 4f3- -0.0439 0.0004 0.0009 0.0016 0.0001 -0.0017 13 FE 4f2- 0.0006 0.0171 0.0126 0.0071 0.0061 -0.0121 14 FE 4f1- -0.0002 0.0178 -0.0185 -0.0041 0.0038 -0.0040 15 O23 2pz -0.0003 -0.0368 0.0601 -0.0727 -0.0086 0.0071 16 O23 2pz 0.0017 0.2249 -0.3386 0.5266 0.1816 -0.0543 17 O23 2pz 0.0112 0.2154 -1.1763 -1.5738 0.0532 2.5373 18 N1 1s -0.0047 2.0048 0.1855 0.2993 -0.0003 0.5088 19 N1 2px -1.0959 0.0944 0.7249 0.0424 -0.0033 0.0511 20 N1 2px 1.5286 0.1103 -2.1408 -0.1947 0.1296 -0.3778 21 N1 2py 0.6314 0.0491 -0.0127 0.7884 0.0763 0.1781 22 N1 2py -0.8788 0.4659 0.1977 -1.7161 -0.0670 -1.1159 23 N1 2pz 0.0007 0.4110 -0.5908 -0.8090 -0.0628 0.1420 24 N1 2pz -0.0040 -0.1025 1.7664 2.1570 0.3756 -0.9592 25 N2 2py -0.6339 -0.0605 -0.6353 0.3559 0.0409 0.0449 26 N2 2py 0.8766 0.1428 1.9545 -0.6867 -0.1454 -0.2310 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4865 0.4850 0.9687 1.8263 3.6500 0.1252 0.0625 2px 4.2668 0.0000 0.0000 1.5205 3.6375 1.1505 2.3991 2pz 4.7655 0.0000 0.0000 1.6480 3.3151 2.4451 1.2204 3d0 2.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2706 0.0000 0.0000 1.9170 3.2409 3.5851 -0.0340 3d2- 2.1482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8373 0.4850 0.9687 6.9117 13.8435 7.3059 3.6479 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00223777 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00110393 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.46182522 0.00000000 0.00000000 -214.56366714 0.00000000 -453.20172932 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.41569622 0.00000000 0.00000000 -30.52589556 0.00000000 3.59606904 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.42087301 0.00000000 0.00000000 119.26811013 0.00000000 -238.68898315 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.95078296 0.00000000 0.00000000 -17.11608197 0.00000000 34.06686493 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00024707 0.00023048 -0.00042625 0.00023228 -0.00021057 VJTIP -0.00000319 0.00000370 -0.00000332 0.00000304 0.00000022 VJTIM -0.00138694 0.00143038 -0.00137171 0.00140893 0.00008066 ATVX 0.00004156 -0.00018258 0.00013533 -0.00018923 -0.00019492 AIVX -0.00017260 0.00013732 -0.00009857 0.00012586 -0.00000799 VJAIP 0.00000992 -0.00001032 0.00001251 0.00000701 0.00001912 VJAIM -0.00001391 -0.00000850 0.00000335 0.00000569 -0.00001337 BVATP -0.00010482 0.00011881 -0.00010286 0.00011832 0.00002945 BVATM 0.00025383 -0.00024965 0.00025320 -0.00025293 0.00000445 BJATP 0.00000337 0.00000902 -0.00000364 -0.00000769 0.00000107 BJATM 0.00002265 0.00000960 0.00000209 -0.00000874 0.00002560 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00159719 0.00148826 -0.00159987 0.00144252 -0.00026628 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00012826 -0.00009673 0.00002489 -0.00000483 0.00005159 VJTIP -0.00000630 0.00000346 0.00000549 -0.00000434 -0.00000168 VJTIM 0.00105017 -0.00108321 0.00110165 -0.00110844 -0.00003983 ATVX -0.00005038 0.00015470 -0.00013426 0.00016505 0.00013510 AIVX 0.00013494 -0.00012669 0.00012043 -0.00013142 -0.00000274 VJAIP -0.00002319 0.00001267 0.00000129 -0.00001018 -0.00001941 VJAIM 0.00000970 0.00001019 0.00001060 -0.00000808 0.00002241 BVATP 0.00008708 -0.00009447 0.00008626 -0.00009351 -0.00001464 BVATM -0.00019609 0.00019275 -0.00020135 0.00019849 -0.00000619 BJATP 0.00000743 -0.00001193 -0.00000734 0.00001107 -0.00000076 BJATM 0.00000255 -0.00001373 -0.00000966 0.00001286 -0.00000799 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00114417 -0.00105298 0.00099800 -0.00097334 0.00011585 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6819 -3.1231 -3.1099 -1.5542 -1.5370 -0.9702 -0.9120 -0.8251 -0.7964 -0.7480 1 FE 1s 0.6130 -0.0011 0.0000 -0.0381 0.0111 -0.0811 -0.0068 -0.0534 -0.0017 0.0003 2 FE 1s 1.0869 -0.0026 0.0002 -0.0793 0.0230 -0.1745 -0.0146 -0.0966 -0.0031 0.0006 3 FE 1s 0.7211 0.0004 -0.0002 -0.0639 0.0185 -0.1417 -0.0127 -0.1656 -0.0055 0.0014 4 FE 1s 0.0238 0.0032 -0.0005 0.1659 -0.0490 0.2414 0.0209 0.0393 0.0013 -0.0014 5 FE 1s -0.0081 -0.0026 0.0003 -0.0131 0.0041 -0.0566 -0.0047 0.0252 0.0009 0.0004 6 FE 1s 0.0007 -0.0001 0.0000 -0.0038 0.0011 0.0118 0.0014 0.0473 0.0016 -0.0005 7 FE 2px 0.0000 0.0330 0.1544 -0.0026 -0.0087 -0.0010 0.0128 0.0002 -0.0118 0.0044 8 FE 2px 0.0003 0.2188 1.0243 -0.0182 -0.0611 -0.0069 0.0915 0.0017 -0.0844 0.0311 9 FE 2px 0.0001 0.1151 0.5387 -0.0058 -0.0190 -0.0025 0.0312 0.0023 -0.0668 0.0483 10 FE 2px 0.0001 0.0008 0.0052 0.0135 0.0450 0.0060 -0.0731 -0.0034 0.1094 -0.0581 11 FE 2px 0.0000 0.0000 0.0003 -0.0008 -0.0026 0.0004 -0.0039 -0.0093 0.2252 -0.2094 12 FE 2pz -0.0001 -0.1538 0.0328 0.0095 -0.0028 0.0152 0.0010 -0.0167 -0.0006 0.0002 13 FE 2pz -0.0006 -1.0195 0.2178 0.0667 -0.0194 0.1079 0.0073 -0.1196 -0.0040 0.0016 14 FE 2pz 0.0006 -0.5415 0.1155 0.0264 -0.0075 0.0307 0.0011 -0.1046 -0.0033 0.0012 15 FE 2pz -0.0010 -0.0054 0.0015 -0.0623 0.0180 -0.0425 -0.0003 0.2930 0.0092 -0.0036 16 FE 2pz 0.0010 0.0026 -0.0005 0.0100 -0.0031 0.0429 0.0056 0.1799 0.0055 -0.0022 17 FE 3d0 0.0022 0.0018 -0.0004 0.0027 -0.0005 0.0431 0.0024 -0.0075 -0.0023 -0.0004 18 FE 3d0 0.0018 0.0046 -0.0010 0.0050 -0.0013 0.0318 0.0023 0.0134 -0.0005 -0.0002 19 FE 3d0 0.0002 -0.0079 0.0013 0.0106 -0.0030 -0.0003 0.0003 0.0269 0.0012 0.0002 20 FE 3d1+ -0.0001 0.0003 0.0017 -0.0097 -0.0324 -0.0097 0.1286 -0.0043 0.0544 -0.0845 21 FE 3d1+ -0.0001 0.0003 0.0009 -0.0087 -0.0292 -0.0048 0.0635 -0.0037 0.0668 -0.0891 22 FE 3d1+ 0.0000 0.0004 0.0015 -0.0001 0.0008 -0.0027 0.0287 -0.0066 0.1473 -0.1410 23 FE 3d2+ 0.0002 -0.0002 -0.0012 0.0063 0.0214 0.0042 -0.0482 0.0032 -0.0965 -0.0389 24 FE 3d2+ 0.0007 -0.0002 -0.0006 0.0046 0.0172 0.0009 -0.0197 0.0020 -0.0849 -0.0128 25 FE 3d2+ -0.0002 0.0003 0.0014 0.0022 0.0073 0.0036 -0.0475 0.0074 -0.1746 0.1447 26 FE 4f0 -0.0003 -0.0009 0.0002 0.0010 -0.0003 -0.0001 0.0001 -0.0010 0.0009 -0.0007 27 FE 4f1+ 0.0000 0.0002 0.0010 0.0003 0.0010 0.0002 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 -0.0005 -0.0017 0.0000 0.0023 0.0008 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0004 0.0003 0.0012 -0.0004 0.0007 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0005 -0.0002 0.0906 0.0763 -0.1422 0.1811 0.0232 0.0085 0.0412 31 H1 1s -0.0006 0.0006 -0.0006 0.0031 0.0112 -0.0555 0.0781 0.0445 0.0941 -0.0514 32 H2 1s 0.0004 0.0010 0.0000 0.0990 -0.1325 -0.2395 -0.2092 0.0518 -0.0063 -0.0421 33 H2 1s -0.0011 0.0014 0.0003 -0.0030 -0.0116 -0.0911 -0.0877 0.1019 -0.0892 0.0504 34 O1 1s -0.0006 -0.0037 -0.0031 -0.3428 -0.2761 -0.0103 0.0540 0.0248 0.0283 0.0102 35 O1 1s -0.0001 0.0053 0.0054 0.3966 0.3264 0.0257 -0.0960 -0.0303 0.0125 -0.1007 36 O1 2px -0.0007 -0.0038 -0.0031 0.0204 0.0258 -0.2954 0.3766 0.0566 0.0290 0.0739 37 O1 2px -0.0003 -0.0043 -0.0016 0.0054 0.0026 -0.2381 0.3133 0.0231 -0.0101 0.0887 38 O1 2px 0.0017 -0.0003 -0.0002 0.0254 0.0059 -0.0200 0.0604 -0.0225 -0.1093 0.1006 39 O23 1s -0.0011 -0.0052 0.0052 -0.3801 0.4875 -0.0088 -0.0559 0.0542 -0.0252 -0.0102 40 O23 1s -0.0002 0.0061 -0.0071 0.4346 -0.5702 0.0304 0.1013 -0.0608 -0.0167 0.1003 41 O23 2px 0.0008 0.0030 -0.0017 -0.0064 0.0235 0.2563 0.1186 -0.0695 0.4222 0.6058 42 O23 2px 0.0005 0.0039 0.0007 -0.0035 0.0046 0.2056 0.1051 -0.0316 0.3156 0.5345 43 O23 2px -0.0017 0.0004 0.0000 -0.0197 0.0139 0.0138 0.0132 0.0361 -0.2027 0.3269 44 O23 2py 0.0008 0.0045 -0.0050 -0.0160 0.0301 0.4274 0.4347 -0.1059 -0.2168 -0.2619 45 O23 2py 0.0003 0.0055 -0.0045 -0.0084 0.0059 0.3435 0.3578 -0.0441 -0.1966 -0.2046 46 O23 2py -0.0029 0.0004 -0.0005 -0.0350 0.0213 0.0215 0.0661 0.0447 -0.0056 -0.0730 47 N1 1s 0.0020 -0.0019 0.0021 0.0036 -0.0020 0.0249 0.0105 0.1484 0.0921 -0.0723 48 N1 2px 0.0002 0.0015 -0.0013 -0.0053 0.0033 -0.0562 -0.0252 -0.3552 -0.2267 0.1728 49 N1 2px -0.0008 0.0003 -0.0036 -0.0074 -0.0122 -0.0411 -0.0106 -0.2854 -0.3568 0.2896 50 N1 2py 0.0003 0.0026 -0.0026 -0.0097 0.0037 -0.0974 -0.0425 -0.6142 -0.4047 0.3180 51 N1 2py -0.0014 0.0015 -0.0018 -0.0049 0.0063 -0.0691 -0.0474 -0.5017 -0.4204 0.3184 52 N1 2pz 0.0003 0.0019 -0.0021 -0.0087 0.0033 -0.0804 -0.0335 -0.4904 -0.3365 0.2544 53 N1 2pz -0.0019 0.0060 -0.0031 -0.0053 0.0014 -0.0773 -0.0392 -0.6102 -0.3598 0.2952 54 N2 1s 0.0010 -0.0014 -0.0013 0.0022 0.0002 0.0132 -0.0050 0.0796 -0.0847 0.0699 55 N2 2px 0.0000 -0.0020 -0.0017 0.0061 -0.0007 0.0599 -0.0240 0.3822 -0.4286 0.3502 56 N2 2px 0.0009 -0.0015 -0.0025 0.0028 -0.0042 0.0442 -0.0270 0.3214 -0.5139 0.4114 57 N2 2pz 0.0000 0.0013 0.0013 -0.0046 0.0010 -0.0426 0.0156 -0.2649 0.3118 -0.2463 58 N2 2pz -0.0010 0.0035 0.0012 -0.0027 0.0013 -0.0419 0.0196 -0.3266 0.3294 -0.2855 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0351 -0.9863 -0.7684 -0.1869 -0.1545 -0.1424 -0.0891 -0.0699 -0.0408 -0.0113 1 FE 1s -0.0031 -0.0001 0.0003 -0.0351 0.0004 0.0162 -0.0541 -0.0006 0.0004 0.0033 2 FE 1s -0.0058 0.0001 0.0006 -0.0828 0.0007 0.0276 -0.1232 -0.0017 0.0011 0.0071 3 FE 1s -0.0078 -0.0010 0.0001 -0.0575 0.0019 0.0668 -0.1119 -0.0003 0.0005 0.0074 4 FE 1s 0.0644 0.0067 -0.0003 0.5328 0.0048 -0.1374 1.0440 -0.0115 -0.0184 -1.3009 5 FE 1s -0.0117 -0.0008 0.0001 0.0552 0.0208 0.8154 2.6057 0.0519 -0.0403 -0.2177 6 FE 1s -0.0031 -0.0005 0.0000 0.9406 -0.0060 -0.4508 -1.7715 -0.0235 0.0215 0.3756 7 FE 2px 0.0003 -0.0021 0.0015 -0.0001 0.0055 -0.0001 -0.0001 0.0047 0.0018 0.0001 8 FE 2px 0.0022 -0.0153 0.0111 -0.0005 0.0400 -0.0010 -0.0011 0.0345 0.0128 0.0009 9 FE 2px -0.0018 0.0119 0.0014 0.0001 -0.0187 0.0010 -0.0005 0.0267 0.0147 -0.0001 10 FE 2px 0.0018 -0.0117 -0.0182 -0.0015 0.5447 -0.0264 0.0207 -1.0365 0.1270 -0.0065 11 FE 2px 0.0115 -0.0753 0.0104 0.0098 -1.9004 0.0814 -0.0349 1.4497 -0.7391 0.0073 12 FE 2pz 0.0020 0.0003 0.0000 0.0003 -0.0003 -0.0054 0.0034 -0.0001 -0.0002 -0.0107 13 FE 2pz 0.0146 0.0022 0.0000 0.0021 -0.0020 -0.0391 0.0244 -0.0010 -0.0011 -0.0781 14 FE 2pz 0.0041 0.0005 0.0000 0.0467 0.0007 0.0206 0.0711 0.0010 -0.0013 -0.0282 15 FE 2pz -0.0337 -0.0046 -0.0001 -0.4328 -0.0164 -0.4533 -0.7082 0.0011 0.0238 1.1388 16 FE 2pz 0.0145 0.0020 -0.0001 0.4501 0.0911 2.3154 0.5211 -0.0128 -0.0378 -3.1179 17 FE 3d0 1.1816 0.1722 -0.0052 -0.0232 -0.0012 -0.0293 -0.0329 0.0007 -0.0013 -0.1116 18 FE 3d0 0.3994 0.0591 -0.0006 -0.0179 -0.0002 -0.0073 -0.0312 -0.0008 -0.0005 -0.1354 19 FE 3d0 0.0393 0.0061 0.0004 0.0929 -0.0153 -0.3631 0.3653 0.0066 0.0049 1.4489 20 FE 3d1+ -0.1490 1.0020 -0.7306 0.0012 0.0092 -0.0010 0.0030 -0.0459 0.0946 -0.0009 21 FE 3d1+ -0.0444 0.2982 -0.2247 -0.0008 -0.0337 0.0018 -0.0021 0.0431 0.0289 -0.0010 22 FE 3d1+ 0.0144 -0.0982 0.0158 -0.0040 0.2571 -0.0091 -0.0046 0.1887 -0.1057 0.0001 23 FE 3d2+ 0.1050 -0.7421 -0.9946 0.0002 0.0265 -0.0009 0.0002 0.0629 0.0489 -0.0005 24 FE 3d2+ 0.0303 -0.2220 -0.3055 -0.0003 0.0173 -0.0003 0.0001 -0.0345 0.0489 0.0003 25 FE 3d2+ -0.0187 0.1241 -0.0141 -0.0014 -0.0829 0.0051 -0.0157 0.9344 -0.3948 0.0030 26 FE 4f0 -0.0024 -0.0005 0.0001 -0.0008 0.0001 0.0007 -0.0014 0.0006 0.0006 0.0040 27 FE 4f1+ 0.0000 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ 0.0001 -0.0009 -0.0003 0.0001 -0.0001 -0.0002 0.0000 -0.0011 -0.0027 -0.0006 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0256 -0.0316 0.0111 0.0152 -0.0054 -0.0224 0.0436 -0.0386 0.0454 -0.0073 31 H1 1s 0.0157 -0.0612 0.0109 -0.0604 -0.0772 0.0324 -0.1830 0.3638 -0.2352 -0.1263 32 H2 1s 0.0355 0.0405 -0.0112 0.0292 0.0023 -0.0443 0.0829 0.0377 -0.0457 -0.0125 33 H2 1s 0.0035 0.0644 -0.0110 -0.1234 0.0765 0.0573 -0.3534 -0.3838 0.2485 -0.2529 34 O1 1s 0.0154 -0.0615 0.0041 0.0403 -0.0401 -0.0387 0.0617 -0.0492 0.0320 -0.0300 35 O1 1s -0.0454 0.0980 -0.0001 -0.1287 0.2104 0.1179 -0.2293 0.0377 -0.0275 0.0563 36 O1 2px 0.0390 -0.0730 0.0154 -0.0268 0.0634 0.0205 -0.0324 0.1088 -0.1041 -0.0181 37 O1 2px 0.0515 -0.0838 0.0157 0.0029 0.1240 0.0466 0.0091 0.0746 -0.1474 0.0078 38 O1 2px 0.0182 0.0025 0.0009 0.2497 0.4272 -0.1240 0.7655 -1.8776 1.3280 -0.1016 39 O23 1s 0.0030 0.0642 -0.0042 0.0785 0.0351 -0.0803 0.1187 0.0505 -0.0345 -0.0580 40 O23 1s -0.0458 -0.1109 0.0002 -0.2491 -0.1938 0.2550 -0.4491 -0.0441 0.0341 0.1063 41 O23 2px -0.0207 -0.0463 -0.1149 0.0241 0.1062 -0.0256 0.0283 -0.0526 -0.1220 0.0213 42 O23 2px -0.0319 -0.0465 -0.1157 -0.0061 0.0701 -0.0518 -0.0140 -0.0911 -0.1793 -0.0017 43 O23 2px -0.0327 0.0914 -0.0325 -0.2519 0.7574 0.0668 -0.7105 -0.4053 0.9354 0.0780 44 O23 2py -0.0377 -0.0713 0.0847 0.0445 0.0083 -0.0393 0.0496 0.1543 -0.0489 0.0329 45 O23 2py -0.0543 -0.0887 0.0853 -0.0080 0.0952 -0.0924 -0.0216 0.1322 -0.0631 -0.0095 46 O23 2py -0.0236 -0.0586 0.0196 -0.4278 0.0664 0.1725 -1.2284 -1.9501 1.0350 0.1502 47 N1 1s 0.0027 -0.0188 0.0040 -0.0611 0.0196 -0.0326 -0.0719 0.0020 0.0127 -0.0307 48 N1 2px -0.0110 0.0548 -0.0207 0.0398 -0.1104 -0.0352 0.0841 -0.1896 -0.2654 -0.0415 49 N1 2px -0.0077 0.1199 -0.0091 -0.0064 -0.0236 -0.2096 0.1480 -0.9460 -0.6346 0.0270 50 N1 2py -0.0194 0.0990 -0.0067 0.0690 0.0401 -0.0695 0.1471 0.0946 0.2473 -0.0834 51 N1 2py -0.0064 0.1622 -0.0250 -0.0102 0.1646 -0.3659 0.2434 0.4780 0.6235 0.0135 52 N1 2pz 0.0028 0.0837 -0.0158 0.0867 0.0177 0.1614 0.1510 -0.0946 -0.1189 0.4017 53 N1 2pz -0.0367 0.1311 -0.0158 0.0518 0.0920 0.1503 0.1612 -0.2951 -0.3347 1.0335 54 N2 1s -0.0030 0.0188 -0.0040 -0.0305 -0.0221 -0.0152 -0.0361 -0.0050 -0.0119 -0.0157 55 N2 2px -0.0150 0.1145 -0.0164 -0.0393 -0.0169 0.0397 -0.0830 -0.0192 0.0850 0.0461 56 N2 2px -0.0400 0.1965 -0.0265 0.0053 0.1530 0.2019 -0.1358 -0.0708 0.2263 -0.0143 57 N2 2pz 0.0202 -0.0803 0.0160 0.0439 -0.0077 0.0825 0.0752 0.0990 0.1239 0.2013 58 N2 2pz 0.0117 -0.1352 0.0161 0.0274 -0.0812 0.0847 0.0775 0.3046 0.3543 0.5203 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0084 0.0055 0.0531 0.0573 0.1274 0.1478 0.1841 0.2129 0.2182 0.2885 1 FE 1s 0.0004 -0.0070 0.0078 0.1766 -0.0007 -0.0116 0.0190 -0.0002 0.0019 0.0000 2 FE 1s 0.0004 0.0170 0.0149 0.3486 -0.0040 -0.0730 0.0295 -0.0022 0.0036 -0.0010 3 FE 1s 0.0035 -0.1447 0.0287 0.6143 0.0104 0.1922 0.0982 0.0070 0.0073 0.0043 4 FE 1s -0.0628 3.3740 -0.2375 -4.2862 -0.3664 -6.1418 1.4355 -0.1119 -0.0116 -0.0788 5 FE 1s 0.0329 -2.0884 0.1605 3.3285 0.1186 1.9842 -0.9295 0.0199 -0.0065 0.0161 6 FE 1s -0.0003 0.1241 -0.0231 -0.6092 0.0193 0.2864 0.2481 0.0121 0.0037 0.0051 7 FE 2px -0.0097 -0.0002 -0.0035 0.0002 -0.0274 0.0012 -0.0001 0.0079 0.0013 0.0173 8 FE 2px -0.0705 -0.0015 -0.0259 0.0017 -0.2008 0.0090 -0.0007 0.0578 0.0092 0.1281 9 FE 2px -0.0250 0.0007 0.0092 0.0001 -0.1550 0.0088 -0.0013 0.0502 0.0566 0.0841 10 FE 2px 0.5607 -0.0060 0.0603 -0.0036 2.4380 -0.1419 0.0222 -0.7596 -1.1887 0.0920 11 FE 2px -2.0658 -0.0142 -1.4782 0.0596 0.0369 0.0294 -0.0084 0.0130 0.8430 -1.5096 12 FE 2pz 0.0000 0.0143 0.0002 0.0051 0.0019 0.0296 0.0019 0.0005 -0.0003 0.0001 13 FE 2pz 0.0000 0.1049 0.0012 0.0369 0.0142 0.2174 0.0142 0.0037 -0.0025 0.0007 14 FE 2pz 0.0004 0.0028 0.0019 0.0417 0.0082 0.1483 -0.0323 0.0012 -0.0026 0.0012 15 FE 2pz 0.0049 -1.0843 -0.0306 -0.9962 -0.0352 -0.5258 -0.8197 -0.0048 0.0164 0.0104 16 FE 2pz -0.0070 1.2172 -0.0021 0.4282 -0.0473 -0.6042 -0.0026 -0.0170 -0.0042 -0.0085 17 FE 3d0 0.0016 -0.1118 0.0024 0.0571 -0.0058 -0.1064 0.1498 0.0008 0.0033 -0.0003 18 FE 3d0 0.0000 -0.0030 -0.0048 -0.0924 -0.0084 -0.1201 0.2345 0.0042 0.0054 -0.0010 19 FE 3d0 0.0006 -0.1550 0.0573 1.1264 0.0740 1.2473 -4.3818 -0.0695 -0.0773 -0.0047 20 FE 3d1+ -0.0405 -0.0006 -0.0180 -0.0039 -0.0706 0.0080 -0.0003 -0.0731 0.0859 -0.0860 21 FE 3d1+ -0.0333 -0.0014 -0.0245 0.0093 0.0961 -0.0031 0.0037 -0.1319 0.0479 -0.0709 22 FE 3d1+ 0.6430 0.0244 0.9467 -0.0381 0.1082 -0.0645 -0.0465 2.0426 0.4360 1.4054 23 FE 3d2+ -0.0494 -0.0002 -0.0386 0.0001 0.0391 0.0010 0.0021 -0.1661 0.0238 0.0767 24 FE 3d2+ -0.0537 -0.0020 -0.0676 0.0056 -0.0632 0.0064 0.0033 -0.1511 -0.0700 0.0505 25 FE 3d2+ 0.9010 0.0338 0.9913 -0.0418 0.1879 -0.0620 -0.0543 3.2343 -0.2388 -2.0360 26 FE 4f0 -0.0007 -0.0014 0.0005 0.0037 0.0006 -0.0014 -0.0011 0.0000 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0009 -0.0015 0.0000 0.0003 0.0006 0.0056 0.0021 28 FE 4f2+ 0.0023 -0.0005 -0.0012 0.0000 0.0026 -0.0004 -0.0003 -0.0025 -0.0040 -0.0056 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0008 -0.0061 0.0021 -0.0009 0.0002 0.0002 30 H1 1s -0.0104 0.0728 0.0372 -0.0637 0.0189 0.0784 -0.0418 -0.0206 0.1750 -0.0200 31 H1 1s -0.1703 0.2229 0.0548 -0.4649 0.2792 0.8437 -0.2131 0.0302 2.3576 -0.7051 32 H2 1s 0.0076 0.1427 -0.0457 -0.1204 -0.0064 0.1533 -0.0767 0.0243 -0.1765 0.0236 33 H2 1s 0.1686 0.4043 -0.1057 -0.9011 -0.1448 1.6731 -0.3351 0.0406 -2.3504 0.7639 34 O1 1s 0.0431 0.0204 0.0297 -0.0746 0.0558 0.0699 0.0253 -0.0229 0.0345 -0.0771 35 O1 1s -0.0927 -0.0568 -0.1001 0.2849 -0.5895 -0.6081 -0.0693 0.0773 -0.3363 1.1203 36 O1 2px 0.0163 -0.0838 -0.0737 -0.0639 0.0282 0.0194 0.0272 -0.0452 -0.2277 0.0442 37 O1 2px 0.0526 -0.1827 -0.1673 -0.0079 0.1012 0.0066 -0.0302 -0.1786 -0.7388 0.0024 38 O1 2px 0.7095 0.8221 0.7615 0.4057 -0.4742 -1.3058 -0.2915 -0.4673 -2.1198 2.0827 39 O23 1s -0.0432 0.0394 -0.0393 -0.1424 -0.0422 0.1441 0.0503 0.0296 -0.0363 0.0787 40 O23 1s 0.0911 -0.1037 0.1322 0.5442 0.4796 -1.2763 -0.1488 -0.1254 0.3462 -1.1481 41 O23 2px -0.1272 0.0810 -0.1528 0.0750 -0.0181 -0.0242 -0.0262 0.2176 -0.0853 0.0825 42 O23 2px -0.1962 0.1755 -0.3291 0.0314 0.0584 -0.0283 0.0355 0.5674 -0.2445 0.0630 43 O23 2px 2.4090 -0.8065 3.0094 -0.5497 -1.0288 1.2968 0.3186 1.5391 -1.6328 1.1586 44 O23 2py 0.0884 0.1459 0.0125 0.1134 0.0345 -0.0336 -0.0355 -0.1760 -0.2065 0.0082 45 O23 2py 0.1658 0.3092 -0.0039 0.0235 0.0724 -0.0210 0.0913 -0.5195 -0.6937 -0.0173 46 O23 2py -0.5240 -1.4982 -0.8777 -0.6939 0.3141 2.2429 0.6057 -1.2763 -1.4562 1.8177 47 N1 1s -0.0179 0.1021 -0.0250 0.0767 -0.0603 0.0406 0.0363 0.0099 -0.0053 -0.0730 48 N1 2px 0.3689 -0.0824 -0.1579 -0.1122 -0.1626 -0.0282 -0.0714 -0.1481 0.0957 0.0309 49 N1 2px 1.0256 -0.2430 -0.8112 -0.3838 -0.6348 -0.2776 -0.9590 -1.9317 0.5152 0.9926 50 N1 2py 0.0232 -0.1446 -0.0626 -0.1994 0.1122 -0.0770 -0.1277 0.1015 -0.0713 -0.0980 51 N1 2py 0.3141 -0.3971 0.1384 -0.7138 1.1980 -0.6992 -1.7342 1.3097 -0.2808 -0.0527 52 N1 2pz -0.0955 -0.0055 0.2195 -0.2248 -0.0311 0.0017 0.2880 -0.0437 -0.1004 -0.1411 53 N1 2pz -0.3011 -0.1647 0.8118 -1.3707 0.3763 -0.6649 2.4381 -0.6826 -0.3419 0.0781 54 N2 1s 0.0171 0.0518 0.0289 0.0365 0.0637 0.0136 0.0178 -0.0091 0.0050 0.0726 55 N2 2px 0.2043 0.0854 -0.1177 0.1221 0.0249 0.0389 0.0729 0.0191 -0.0097 -0.0696 56 N2 2px 0.7865 0.2446 -0.2316 0.4231 0.7878 0.2853 0.9793 0.2340 0.0497 0.4628 57 N2 2pz 0.0939 -0.0012 -0.2309 -0.0977 0.0335 -0.0045 0.1403 0.0513 0.1045 0.1430 58 N2 2pz 0.2965 -0.0764 -0.8901 -0.6286 -0.4224 -0.3094 1.1922 0.7410 0.3997 -0.0749 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3405 0.6511 0.7795 0.8392 0.9056 1.1540 1.1953 1.2351 1.2757 1 FE 1s 0.1192 0.0448 0.0001 0.0015 -0.0006 0.0003 -0.0133 0.0002 0.0004 2 FE 1s 0.2286 0.1865 -0.0023 0.0706 0.0004 0.0014 -0.0316 0.0002 0.0023 3 FE 1s 0.4894 -0.2382 0.0093 -0.2766 -0.0073 -0.0018 -0.0574 0.0007 -0.0043 4 FE 1s -3.6610 2.2989 -0.0389 0.0200 0.0297 -0.0006 1.8877 0.0034 0.0016 5 FE 1s -0.2112 -0.4342 0.0082 -0.0282 -0.0096 -0.0071 0.4510 -0.0019 -0.0207 6 FE 1s 0.3115 -0.2135 0.0018 0.0007 0.0005 0.0018 -0.2445 0.0006 0.0063 7 FE 2px 0.0000 -0.0004 -0.0269 -0.0003 -0.0140 -0.0115 0.0002 -0.0148 0.0042 8 FE 2px -0.0004 -0.0031 -0.2026 -0.0021 -0.1056 -0.0881 0.0017 -0.1133 0.0327 9 FE 2px -0.0034 0.0032 0.1225 0.0020 0.0507 0.0917 -0.0014 0.0857 -0.0128 10 FE 2px 0.0238 -0.0053 -0.0791 -0.0094 0.0844 -0.8503 0.0098 0.0198 0.3630 11 FE 2px 0.0048 0.0043 0.6116 0.0075 0.6385 0.4738 -0.0137 0.2987 -0.7128 12 FE 2pz -0.0187 0.0384 -0.0003 -0.0025 0.0002 0.0003 -0.0057 0.0001 0.0001 13 FE 2pz -0.1376 0.2881 -0.0022 -0.0193 0.0015 0.0023 -0.0440 0.0009 0.0006 14 FE 2pz -0.1804 -0.1388 -0.0014 0.1241 -0.0010 -0.0026 0.0449 -0.0013 0.0003 15 FE 2pz 2.6380 -0.0632 0.0116 -0.1005 -0.0058 0.0057 -0.9317 0.0008 0.0044 16 FE 2pz -0.3294 -0.5175 0.0072 -0.7469 0.0012 0.0050 0.1082 -0.0053 -0.0162 17 FE 3d0 0.0371 -0.2247 -0.0033 0.8583 -0.0004 -0.0083 0.1081 -0.0003 -0.0055 18 FE 3d0 0.1443 0.3473 0.0078 -1.5597 0.0006 0.0128 -0.1287 0.0009 0.0088 19 FE 3d0 -1.8107 -0.6285 -0.0170 2.0309 0.0035 -0.0096 -0.2268 -0.0103 -0.0128 20 FE 3d1+ -0.0045 0.0019 0.3410 -0.0032 -0.4660 -0.5381 -0.0085 0.0363 -0.1992 21 FE 3d1+ 0.0098 -0.0056 -1.0155 0.0063 0.8251 1.2751 0.0161 -0.0663 0.4033 22 FE 3d1+ -0.0338 0.0087 1.0811 0.0046 -0.7535 -0.1925 -0.0083 0.4874 -0.2088 23 FE 3d2+ -0.0011 -0.0005 0.0649 0.0034 -0.6302 0.5004 0.0088 0.1132 0.1686 24 FE 3d2+ 0.0042 0.0040 0.1312 -0.0092 1.4293 -1.1573 -0.0202 -0.2540 -0.4042 25 FE 3d2+ -0.0091 -0.0103 -0.5463 0.0041 -2.0531 0.6799 0.0158 0.7408 0.2428 26 FE 4f0 0.0062 -0.0041 0.0004 0.0109 0.0002 0.0004 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0003 0.0000 0.0040 0.0000 -0.0028 0.0030 -0.0003 0.0000 -0.0069 28 FE 4f2+ 0.0005 -0.0001 -0.0005 -0.0002 -0.0034 -0.0074 0.0002 -0.0060 0.0022 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0015 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0285 0.0844 0.1687 -0.0907 0.0398 -0.4652 0.7837 0.0795 0.7207 31 H1 1s 1.4336 -0.3335 -0.1369 0.1200 0.2207 1.2312 -1.4199 -0.0560 -1.5202 32 H2 1s 0.0611 0.1638 -0.1694 -0.1816 -0.0374 0.4532 1.5192 -0.0740 -0.7633 33 H2 1s 2.9138 -0.6676 0.1530 0.2265 -0.2332 -1.2070 -2.7165 0.0486 1.5701 34 O1 1s -0.0287 -0.0142 0.0175 0.0140 -0.0006 -0.1767 0.0198 -0.0157 0.0250 35 O1 1s -0.0570 -0.0336 0.2501 -0.1152 0.0861 -0.0775 0.2273 -0.0113 0.3251 36 O1 2px -0.2469 0.0911 0.0831 -0.0383 -0.0641 -0.0028 -0.2685 0.0588 -0.3751 37 O1 2px -0.7119 0.0321 0.1080 0.1009 0.0146 -0.5096 0.2432 -0.1445 0.2809 38 O1 2px -1.4468 0.2700 -0.0133 0.1305 -0.0647 -1.1008 0.8193 -0.1295 1.0592 39 O23 1s -0.0576 -0.0286 -0.0191 0.0305 0.0035 0.1754 0.0412 0.0153 -0.0239 40 O23 1s -0.0936 -0.0789 -0.2427 -0.2386 -0.0866 0.0710 0.4313 0.0123 -0.3397 41 O23 2px 0.2460 -0.0895 -0.2238 0.0348 0.2052 -0.0383 0.2513 0.0466 -0.1731 42 O23 2px 0.7212 -0.0333 0.3446 -0.1024 -0.1878 -0.1427 -0.2299 0.0265 0.1095 43 O23 2px 1.4361 -0.2724 -0.5889 -0.1423 -1.5161 -0.5087 -0.7681 -0.0010 0.9084 44 O23 2py 0.4281 -0.1517 0.2295 0.0645 -0.1957 0.0094 0.4327 0.0427 -0.3440 45 O23 2py 1.2624 -0.0626 -0.0598 -0.1848 0.1173 -0.4997 -0.3924 -0.1800 0.2504 46 O23 2py 2.5220 -0.4587 0.3505 -0.2420 0.7841 -0.9606 -1.3643 -0.1482 0.7388 47 N1 1s -0.0278 0.1290 -0.1241 0.0403 -0.0522 -0.0190 -0.0024 -0.0130 0.0129 48 N1 2px -0.0888 -0.5760 0.0394 -0.1370 0.2385 0.0189 -0.0431 1.2790 -0.7971 49 N1 2px 0.0407 0.5067 -0.8127 0.3727 0.2472 0.0355 -0.1124 -1.2189 0.7061 50 N1 2py -0.1538 -0.9937 0.7048 -0.2314 0.1753 0.3820 -0.0561 -1.0343 0.0662 51 N1 2py 0.0599 0.8769 -0.7517 0.6506 -0.7386 -0.0834 -0.1963 0.8538 0.2489 52 N1 2pz -0.0770 -0.5061 0.4011 -0.2363 0.2210 0.2566 0.2282 0.5611 0.4611 53 N1 2pz 0.7800 1.4628 -0.8186 -0.0665 -0.1874 -0.1415 -0.0017 -0.5130 -0.1105 54 N2 1s -0.0146 0.0661 0.1223 0.0215 0.0515 0.0184 -0.0013 0.0131 -0.0121 55 N2 2px 0.0887 0.5815 0.6164 0.1452 0.2645 0.3364 0.0368 -0.2616 -0.3601 56 N2 2px -0.0361 -0.5194 -1.0354 -0.3858 -0.5176 -0.0533 0.1233 0.1375 0.5759 57 N2 2pz -0.0408 -0.2567 -0.3936 -0.1256 -0.2179 -0.2530 0.1069 -0.5707 -0.4991 58 N2 2pz 0.3744 0.7411 0.8065 -0.0232 0.1857 0.1404 -0.0066 0.5291 0.1563 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1119 -1.5319 -0.9060 -0.7966 -0.7496 -0.7166 -0.9836 -1.0364 -0.1545 -0.0701 1 FE 2py -0.1580 -0.0091 0.0131 -0.0113 -0.0051 0.0001 0.0022 0.0014 0.0055 -0.0048 2 FE 2py -1.0480 -0.0636 0.0935 -0.0806 -0.0367 0.0006 0.0161 0.0105 0.0400 -0.0350 3 FE 2py -0.5505 -0.0196 0.0318 -0.0633 -0.0520 0.0025 -0.0127 0.0008 -0.0189 -0.0270 4 FE 2py -0.0050 0.0474 -0.0756 0.1065 0.0658 -0.0027 0.0101 -0.0165 0.5504 1.0315 5 FE 2py -0.0002 -0.0026 -0.0067 0.2136 0.2214 -0.0121 0.0706 0.0063 -1.9067 -1.4122 6 FE 3d2- -0.0011 -0.0202 0.0422 0.0901 -0.0309 0.0051 -0.7589 1.0178 -0.0222 0.0557 7 FE 3d2- -0.0004 -0.0175 0.0177 0.0853 -0.0076 0.0032 -0.1960 0.2730 -0.0163 -0.0361 8 FE 3d2- 0.0012 -0.0077 0.0444 0.1689 0.1514 -0.0078 0.1150 -0.0008 0.0905 0.9262 9 FE 3d1- -0.0013 -0.0319 0.1217 0.0482 0.0799 -0.0055 -1.0348 -0.7439 0.0092 0.0381 10 FE 3d1- -0.0006 -0.0307 0.0646 0.0637 0.0928 -0.0059 -0.2618 -0.1967 -0.0335 -0.0474 11 FE 3d1- -0.0016 0.0008 0.0283 0.1384 0.1508 -0.0085 0.0913 0.0220 0.2550 -0.1878 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0001 -0.0034 0.0001 0.0000 0.0001 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0015 0.0037 -0.0004 -0.0011 0.0005 0.0000 -0.0010 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 0.0000 0.0000 -0.0005 0.0001 -0.0001 0.0012 15 H2 1s -0.0003 -0.1722 -0.3292 -0.0244 0.0731 -0.0061 -0.0556 -0.0166 0.0066 -0.0645 16 H2 1s -0.0013 -0.0212 -0.1373 -0.1582 -0.0958 0.0033 -0.0967 -0.0127 0.1346 0.6336 17 O1 2py -0.0008 0.0039 -0.0759 0.3043 -0.3896 -0.3158 0.0018 -0.0755 0.0514 0.0731 18 O1 2py -0.0017 0.0013 -0.0587 0.2408 -0.3368 -0.2664 -0.0030 -0.0755 0.0081 0.0877 19 O1 2py -0.0002 0.0008 -0.0116 -0.0877 -0.1955 -0.0722 -0.0571 -0.0127 0.3541 -0.3802 20 O23 1s -0.0067 0.6252 -0.0948 -0.0519 0.0164 -0.0036 -0.1020 -0.0070 0.0655 -0.0855 21 O23 1s 0.0103 -0.7351 0.1686 -0.0078 -0.1774 0.0148 0.1574 -0.0014 -0.3549 0.0712 22 O23 2px 0.0038 0.0231 0.4069 -0.2002 0.1939 -0.6448 0.0638 0.0783 0.0081 -0.1521 23 O23 2px 0.0032 0.0021 0.3357 -0.1830 0.1460 -0.5430 0.0752 0.0787 0.0969 -0.1324 24 O23 2px 0.0001 0.0104 0.0633 -0.0056 0.0575 -0.1544 0.0465 0.0115 0.0768 1.9114 25 O23 2py 0.0055 0.0499 0.5581 0.1964 -0.2625 0.3857 0.1140 -0.0150 0.1168 -0.1206 26 O23 2py 0.0019 0.0083 0.4677 0.1090 -0.2674 0.3271 0.1243 -0.0142 0.1839 -0.0591 27 O23 2py 0.0000 0.0197 0.0887 -0.2009 -0.2483 0.1007 -0.0336 -0.0054 0.8412 2.5865 28 N1 1s -0.0028 -0.0014 0.0101 0.1440 0.1308 -0.0067 0.0315 0.0065 0.0370 -0.0071 29 N1 2px 0.0020 0.0004 -0.0235 -0.3669 -0.3335 0.0123 -0.0964 -0.0083 0.0425 -0.0973 30 N1 2px 0.0015 0.0042 -0.0306 -0.3864 -0.3345 0.0192 -0.1458 -0.0202 0.1776 -0.4847 31 N1 2py 0.0032 0.0019 -0.0412 -0.6292 -0.5648 0.0314 -0.1647 -0.0267 -0.0609 0.0849 32 N1 2py 0.0049 -0.0094 -0.0353 -0.7755 -0.6923 0.0333 -0.2768 -0.0338 0.1888 0.3982 33 N1 2pz 0.0028 0.0006 -0.0308 -0.5304 -0.4623 0.0230 -0.1363 -0.0248 0.0196 0.1704 34 N1 2pz 0.0033 -0.0010 -0.0379 -0.5588 -0.5323 0.0280 -0.2113 -0.0256 0.1487 0.5256 35 N2 2py -0.0001 0.0006 -0.0003 0.0032 0.0056 -0.0031 0.0011 -0.0062 -0.0676 0.1276 36 N2 2py 0.0013 -0.0084 0.0089 -0.0536 -0.0566 0.0047 -0.0122 0.0006 -0.0600 0.6231 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0090 -0.0013 0.0532 0.0732 0.1266 0.2105 0.2202 0.2884 0.7792 1 FE 2py -0.0018 -0.0097 0.0006 -0.0033 -0.0001 0.0276 0.0078 -0.0011 0.0173 0.0266 2 FE 2py -0.0128 -0.0711 0.0043 -0.0242 -0.0005 0.2021 0.0576 -0.0076 0.1275 0.2006 3 FE 2py -0.0142 -0.0248 0.0018 0.0101 0.0001 0.1547 0.0516 -0.0549 0.0824 -0.1224 4 FE 2py -0.1445 0.5713 -0.0351 0.0496 -0.0006 -2.4502 -0.7712 1.1582 0.1103 0.0783 5 FE 2py 0.7460 -2.0951 0.0980 -1.4659 -0.0359 -0.0297 0.0088 -0.8276 -1.5155 -0.6045 6 FE 3d2- 0.0414 0.0421 -0.0021 0.0338 0.0008 0.0368 0.1484 0.0257 -0.0711 0.0643 7 FE 3d2- 0.0500 0.0517 -0.0031 0.0649 0.0019 -0.0642 0.1495 -0.0665 -0.0507 0.1247 8 FE 3d2- -0.4319 -0.8976 0.0504 -0.9744 -0.0318 0.1843 -3.2107 -0.3197 2.0712 -0.5385 9 FE 3d1- -0.0840 -0.0351 0.0024 -0.0151 -0.0005 0.0654 -0.0652 -0.0792 -0.0789 -0.3320 10 FE 3d1- -0.0231 -0.0315 0.0015 -0.0248 -0.0005 -0.0989 -0.1279 -0.0467 -0.0621 1.0322 11 FE 3d1- 0.1219 0.6474 -0.0329 0.9341 0.0251 -0.0982 2.0716 -0.4017 1.3763 -1.0932 12 FE 4f3- -0.0006 0.0003 0.0022 -0.0005 0.0020 0.0005 0.0004 0.0002 0.0007 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0001 0.0004 -0.0007 0.0022 0.0023 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0023 0.0002 0.0015 0.0000 0.0020 -0.0001 -0.0062 0.0018 -0.0039 15 H2 1s 0.0803 0.0147 -0.0015 -0.0682 -0.0014 0.0247 0.0311 0.3037 0.0390 0.2922 16 H2 1s -0.4357 0.3005 -0.0140 -0.1067 -0.0039 0.3890 -0.0927 4.0788 1.2758 -0.2547 17 O1 2py 0.0464 -0.0939 -0.0625 -0.0806 0.0651 0.0211 0.1629 -0.0125 0.0381 0.1824 18 O1 2py 0.0699 -0.1557 -0.1359 -0.1661 0.2001 -0.0047 0.4344 -0.0669 0.0306 -0.1927 19 O1 2py -0.1443 1.4078 0.5874 1.7778 -1.2664 0.5972 1.1354 0.4179 0.0420 0.3912 20 O23 1s 0.0591 -0.0750 0.0035 -0.0554 -0.0012 0.0868 0.0416 0.0628 0.1332 0.0321 21 O23 1s -0.0529 0.1628 -0.0108 0.1840 0.0063 -0.9634 -0.1644 -0.5908 -1.9610 0.4310 22 O23 2px 0.0505 0.0835 -0.1200 0.0043 0.1166 -0.0401 -0.1828 0.2039 0.0060 -0.2295 23 O23 2px 0.0653 0.1570 -0.2576 -0.0118 0.3563 -0.0813 -0.5444 0.6899 -0.0156 0.0620 24 O23 2px -1.0711 -0.4782 1.1625 -0.7938 -2.3069 -0.1917 -1.3652 1.4413 1.7979 -0.3350 25 O23 2py 0.1807 -0.0213 0.0662 -0.1439 -0.0708 -0.0283 0.0070 0.3290 0.0876 -0.0388 26 O23 2py 0.2544 0.0059 0.1400 -0.3251 -0.2135 -0.1547 -0.0694 1.0620 0.0318 -0.2697 27 O23 2py -2.1440 1.7757 -0.7254 1.9923 1.3619 0.8789 -0.1049 3.3292 3.2049 0.1938 28 N1 1s -0.0218 -0.0308 0.0019 -0.0468 -0.0010 0.1091 0.0138 0.0102 -0.1264 0.2119 29 N1 2px -0.2434 0.0431 0.3523 -0.0637 0.3074 -0.1202 0.1030 0.0721 -0.0981 -0.6933 30 N1 2px -0.5990 0.3730 1.0088 0.1198 1.2933 -1.2411 1.3514 0.2857 -0.0538 0.7345 31 N1 2py -0.0207 0.3831 -0.2252 -0.2136 -0.1835 0.0246 -0.0258 -0.0155 -0.0814 -0.8312 32 N1 2py -0.0823 1.3568 -0.6688 -0.5964 -0.7573 -0.8114 -0.3304 -0.2388 0.9535 1.6560 33 N1 2pz 0.2072 -0.1593 0.0090 0.3966 0.0088 0.0509 -0.0920 0.1783 -0.2435 -0.6788 34 N1 2pz 0.5859 -0.4986 0.0276 1.5057 0.0346 -0.7258 -1.2600 0.6239 0.1552 1.4039 35 N2 2py 0.2037 0.1854 0.1956 -0.0671 0.1759 0.1145 -0.1020 -0.0701 0.0445 0.1850 36 N2 2py 0.4870 0.4439 0.5749 -0.4640 0.7264 0.6634 -1.3351 -0.3661 0.5245 0.1904 Orbital 21 22 23 24 25 26 Energy 0.9059 1.1550 1.2345 1.2652 1.2776 1.2928 1 FE 2py 0.0145 -0.0115 -0.0148 0.0000 0.0034 0.0001 2 FE 2py 0.1097 -0.0885 -0.1139 0.0001 0.0266 0.0009 3 FE 2py -0.0534 0.0930 0.0862 -0.0026 -0.0075 0.0009 4 FE 2py -0.0755 -0.8565 0.0125 0.0095 0.3475 -0.0012 5 FE 2py -0.6470 0.4627 0.3132 -0.0089 -0.7089 -0.0083 6 FE 3d2- -0.6001 -0.4912 -0.1127 -0.0061 -0.1612 0.0009 7 FE 3d2- 1.4198 1.1775 0.2601 0.0142 0.4022 -0.0009 8 FE 3d2- -2.0441 -0.7019 -0.7455 0.0394 -0.2425 -0.0251 9 FE 3d1- 0.4510 -0.5150 0.0344 0.0114 -0.1854 -0.0106 10 FE 3d1- -0.8386 1.2732 -0.0662 -0.0329 0.3955 0.0284 11 FE 3d1- 0.7505 -0.1877 0.4893 -0.0120 -0.1952 -0.0040 12 FE 4f3- 0.0000 -0.0003 0.0001 -0.0188 -0.0001 0.0013 13 FE 4f2- -0.0037 0.0074 0.0060 0.0009 -0.0016 -0.0001 14 FE 4f1- 0.0023 0.0027 0.0000 -0.0002 -0.0065 0.0000 15 H2 1s 0.0664 0.7940 -0.1123 0.0303 -1.2581 -0.0385 16 H2 1s 0.4026 -2.1060 0.0526 -0.0393 2.5977 0.0706 17 O1 2py -0.1628 -0.0286 0.0147 0.5945 0.0283 -0.2044 18 O1 2py 0.1276 0.0805 0.0589 -0.8063 -0.0363 0.2600 19 O1 2py 0.9824 0.0328 0.0487 0.6026 0.2461 0.0726 20 O23 1s -0.0050 0.3062 0.0299 -0.0100 -0.0428 0.0048 21 O23 1s 0.1510 0.1239 0.0285 0.0056 -0.5641 -0.0116 22 O23 2px 0.1946 0.0146 0.0509 0.9316 -0.3053 -0.3026 23 O23 2px -0.1110 -0.5079 -0.1912 -1.2234 0.2067 0.3582 24 O23 2px -0.7853 -0.9770 -0.1527 1.0027 0.7215 0.1438 25 O23 2py 0.0195 -0.0215 0.0944 -0.5263 -0.5527 0.1553 26 O23 2py 0.0522 -0.7324 -0.1813 0.7198 0.3913 -0.2049 27 O23 2py 0.6130 -1.6169 -0.2102 -0.5912 1.6846 -0.0353 28 N1 1s 0.0917 -0.0320 -0.0234 -0.0021 0.0212 0.0018 29 N1 2px -0.1825 0.3898 -1.0147 0.4576 0.0209 1.3375 30 N1 2px 0.7451 -0.0774 0.8365 -0.4910 0.2743 -1.0427 31 N1 2py -0.4480 0.4534 0.0914 -0.2298 -0.7555 -0.7760 32 N1 2py 0.6197 -0.0448 -0.2409 0.2294 1.0154 0.6313 33 N1 2pz -0.3924 0.4374 0.9662 -0.0203 0.8818 -0.0099 34 N1 2pz 0.3337 -0.2354 -0.8976 0.0289 -0.2815 0.0093 35 N2 2py -0.0664 -0.1113 0.9582 0.2460 -0.4228 0.7566 36 N2 2py -0.3346 0.0457 -0.8743 -0.2406 0.2886 -0.6121 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6813 -3.1177 -3.1082 -0.8757 -0.7884 -0.7793 -0.7505 -0.9755 -1.0448 -0.9483 1 FE 1s -0.6132 -0.0007 0.0005 -0.0962 0.0003 -0.0013 -0.0187 -0.0030 0.0002 0.0070 2 FE 1s -1.0876 0.0004 0.0003 -0.2027 0.0005 -0.0028 -0.0413 -0.0056 0.0006 0.0120 3 FE 1s -0.7208 -0.0075 0.0028 -0.1914 0.0003 -0.0029 -0.0412 -0.0120 -0.0001 0.0315 4 FE 1s -0.0267 0.0210 -0.0068 0.1340 0.0394 0.0124 0.5345 0.0663 0.0006 -0.1663 5 FE 1s 0.0261 0.0195 -0.0059 0.2375 -0.0982 -0.0190 -1.1950 -0.0361 -0.0003 0.0855 6 FE 1s 0.0003 0.0051 -0.0017 -0.1006 0.0078 0.0001 0.0745 0.0031 0.0001 -0.0083 7 FE 2px -0.0001 -0.0521 -0.1491 -0.0003 -0.0174 -0.0093 0.0015 0.0027 -0.0002 0.0010 8 FE 2px -0.0003 -0.3458 -0.9892 -0.0020 -0.1248 -0.0663 0.0109 0.0196 -0.0017 0.0074 9 FE 2px -0.0002 -0.1822 -0.5208 -0.0003 -0.0462 -0.0608 0.0046 -0.0084 -0.0043 -0.0032 10 FE 2px 0.0000 0.0001 -0.0009 0.0049 0.2040 -0.0504 -0.0142 -0.0942 -0.0056 -0.0354 11 FE 2px 0.0001 0.0005 0.0011 -0.0036 0.0672 0.4301 -0.0130 0.1031 0.0193 0.0386 12 FE 2pz 0.0000 0.1491 -0.0521 -0.0049 0.0012 0.0002 0.0142 -0.0002 0.0000 0.0006 13 FE 2pz 0.0001 0.9888 -0.3457 -0.0349 0.0086 0.0012 0.1014 -0.0015 -0.0001 0.0040 14 FE 2pz -0.0006 0.5238 -0.1830 -0.0663 0.0088 0.0009 0.0949 0.0026 0.0001 -0.0065 15 FE 2pz 0.0049 -0.0199 0.0061 0.3815 -0.0587 -0.0072 -0.6439 -0.0570 -0.0009 0.1482 16 FE 2pz -0.0058 -0.0097 0.0031 0.2312 -0.0064 0.0026 -0.0228 -0.0023 -0.0002 0.0078 17 FE 3d0 -0.0016 0.0003 -0.0001 -0.0372 -0.0066 -0.0033 -0.1012 0.4456 0.0100 -1.1838 18 FE 3d0 -0.0016 0.0055 -0.0018 -0.0285 -0.0015 -0.0013 -0.0290 0.1361 0.0036 -0.3623 19 FE 3d0 -0.0039 0.0125 -0.0041 -0.3248 0.0452 0.0050 0.4959 0.0273 0.0006 -0.0706 20 FE 3d1+ 0.0000 -0.0008 -0.0022 -0.0039 -0.1040 0.1288 0.0055 -0.8508 -0.8730 -0.3279 21 FE 3d1+ 0.0001 -0.0008 -0.0021 -0.0026 -0.0507 0.1300 0.0015 -0.2249 -0.2578 -0.0867 22 FE 3d1+ 0.0001 -0.0010 -0.0025 -0.0060 -0.0150 0.4327 -0.0069 0.1980 0.0450 0.0748 23 FE 3d2+ -0.0001 0.0003 0.0010 0.0035 0.1290 -0.0980 -0.0093 0.8226 -0.8999 0.3016 24 FE 3d2+ -0.0007 0.0001 0.0002 0.0011 0.0644 -0.0935 -0.0039 0.2116 -0.2613 0.0782 25 FE 3d2+ 0.0002 0.0008 0.0020 0.0004 0.0600 0.0299 -0.0052 -0.0258 0.0136 -0.0093 26 FE 4f0 0.0002 0.0004 -0.0001 0.0012 0.0003 0.0013 0.0036 0.0005 0.0001 -0.0007 27 FE 4f1+ 0.0000 -0.0003 -0.0010 -0.0006 -0.0009 0.0004 0.0005 0.0002 -0.0002 0.0000 28 FE 4f2+ 0.0000 0.0005 0.0003 0.0007 -0.0029 -0.0007 -0.0003 0.0008 -0.0003 0.0004 29 FE 4f3+ 0.0001 -0.0005 -0.0003 0.0012 0.0003 0.0000 0.0034 0.0002 0.0000 -0.0006 30 O1 2pz -0.0007 -0.0033 -0.0032 0.1790 0.4729 -0.0624 0.2379 -0.0934 0.0165 -0.0893 31 O1 2pz 0.0002 -0.0032 -0.0032 0.1461 0.3923 -0.0138 0.1926 -0.0916 0.0161 -0.0814 32 O1 2pz -0.0016 0.0021 -0.0015 -0.1786 0.0620 -0.2029 0.3517 -0.0593 -0.0160 -0.0664 33 O23 2pz -0.0012 -0.0027 0.0052 0.3289 -0.4181 0.0825 0.5798 0.1473 -0.0161 -0.0542 34 O23 2pz 0.0003 -0.0022 0.0047 0.2692 -0.3480 0.0300 0.4743 0.1380 -0.0157 -0.0430 35 O23 2pz -0.0030 0.0051 -0.0009 -0.3670 0.0317 0.2146 0.6993 0.1039 0.0170 -0.0489 36 N1 1s -0.0021 0.0020 -0.0023 0.1152 0.0023 0.1126 -0.1015 0.0187 0.0036 0.0155 37 N1 2px -0.0001 -0.0014 0.0015 -0.2806 0.0044 -0.2720 0.2509 -0.0559 -0.0200 -0.0388 38 N1 2px 0.0005 -0.0004 0.0024 -0.2686 -0.0724 -0.5110 0.2823 -0.1421 -0.0269 -0.0810 39 N1 2py -0.0002 -0.0023 0.0029 -0.4860 -0.0209 -0.4864 0.4368 -0.0954 -0.0100 -0.0666 40 N1 2py 0.0009 -0.0010 0.0031 -0.4677 0.0118 -0.4497 0.4697 -0.1199 -0.0224 -0.0927 41 N1 2pz -0.0002 -0.0017 0.0023 -0.3947 -0.0172 -0.3994 0.3394 -0.0729 -0.0186 -0.0659 42 N1 2pz 0.0017 -0.0042 0.0037 -0.4256 -0.0050 -0.4806 0.4284 -0.1393 -0.0272 -0.0823 43 N2 1s -0.0011 0.0017 0.0010 0.0592 -0.0174 -0.1131 -0.0463 -0.0229 -0.0037 -0.0043 44 N2 2px 0.0000 0.0023 0.0014 0.2884 -0.0904 -0.5602 -0.2292 -0.1286 -0.0190 -0.0302 45 N2 2px -0.0006 0.0021 0.0027 0.2790 -0.1046 -0.6501 -0.2475 -0.2030 -0.0334 -0.0485 46 N2 2pz 0.0000 -0.0015 -0.0011 -0.2028 0.0677 0.4009 0.1530 0.0921 0.0191 0.0151 47 N2 2pz 0.0010 -0.0031 -0.0011 -0.2202 0.0669 0.4841 0.1957 0.1546 0.0275 0.0431 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1797 -0.1373 -0.1045 -0.0342 -0.0261 -0.0016 -0.0008 0.0703 0.0841 0.1362 1 FE 1s -0.0148 0.0000 -0.0098 -0.0006 -0.0064 0.0288 -0.0120 0.1687 -0.0004 -0.0010 2 FE 1s -0.0296 0.0001 -0.0170 -0.0010 0.0009 0.0640 -0.0267 0.3226 -0.0007 -0.0015 3 FE 1s -0.0483 0.0001 -0.0437 -0.0030 -0.0744 0.0760 -0.0312 0.6333 -0.0024 -0.0053 4 FE 1s 0.4290 -0.0017 0.5223 0.0133 0.9603 0.5861 -0.2522 -4.5185 0.0140 0.0355 5 FE 1s -6.6801 -0.0107 -7.7341 0.2449 5.9619 -12.2377 5.1443 1.3793 0.2349 0.3317 6 FE 1s 0.9007 0.0282 -8.2286 0.0966 3.3992 -4.1461 1.7326 0.3097 0.0237 0.0351 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 0.0010 0.0025 -0.0002 -0.0136 -0.0220 8 FE 2px 0.0002 -0.0181 0.0000 -0.0069 0.0003 0.0070 0.0183 -0.0011 -0.0997 -0.1614 9 FE 2px 0.0000 -0.0126 -0.0001 -0.0321 0.0004 -0.0122 -0.0279 -0.0002 -0.0967 -0.1007 10 FE 2px -0.0014 0.1907 0.0005 0.6178 -0.0051 0.2663 0.5971 0.0123 2.3412 1.6497 11 FE 2px -0.0091 4.1455 0.0212 2.3660 -0.0076 0.7985 1.8455 -0.0028 0.8956 -2.5264 12 FE 2pz -0.0050 0.0000 -0.0031 -0.0001 -0.0005 0.0096 -0.0040 0.0123 0.0002 0.0003 13 FE 2pz -0.0361 0.0002 -0.0223 -0.0006 -0.0037 0.0702 -0.0296 0.0904 0.0012 0.0024 14 FE 2pz 0.0228 0.0001 0.0175 0.0006 -0.0098 -0.0757 0.0319 0.0350 0.0013 0.0023 15 FE 2pz -0.3366 -0.0033 -0.2499 -0.0120 -0.0104 1.3012 -0.5508 -1.4921 -0.0457 -0.0724 16 FE 2pz 3.3047 -0.0008 5.0736 -0.1322 -3.2811 7.3289 -3.0772 -0.4876 -0.0732 -0.0974 17 FE 3d0 -0.0348 0.0004 -0.0387 -0.0015 -0.0794 0.0595 -0.0251 -0.0162 0.0003 0.0011 18 FE 3d0 0.0028 0.0000 -0.0069 -0.0001 -0.0438 -0.0162 0.0067 -0.0322 0.0010 0.0009 19 FE 3d0 0.5671 0.0029 0.4838 0.0079 -0.3485 -2.1051 0.8932 0.9417 0.0150 0.0089 20 FE 3d1+ 0.0006 -0.0506 0.0002 0.0543 -0.0003 0.0021 0.0061 -0.0043 -0.0072 -0.0859 21 FE 3d1+ -0.0004 -0.0033 -0.0004 0.0417 -0.0015 0.0019 0.0007 0.0079 -0.0014 0.0483 22 FE 3d1+ -0.0004 -0.6859 -0.0039 -0.5080 0.0094 -0.0846 -0.2034 0.0043 0.0858 0.1076 23 FE 3d2+ 0.0002 0.0075 0.0003 0.0906 -0.0012 -0.0058 -0.0154 -0.0009 -0.0035 0.0605 24 FE 3d2+ 0.0000 -0.0188 -0.0001 0.0291 -0.0005 -0.0027 -0.0077 0.0025 -0.0026 0.0100 25 FE 3d2+ -0.0014 0.4683 0.0033 0.2389 0.0067 0.1387 0.3183 0.0055 0.3182 -1.0751 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0004 0.0007 0.0000 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0007 0.0028 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0007 -0.0007 -0.0019 -0.0004 0.0005 0.0019 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 -0.0004 0.0016 0.0007 -0.0001 30 O1 2pz -0.0283 -0.0589 -0.0014 0.0455 0.0764 0.0917 0.0591 0.0722 0.0547 -0.1205 31 O1 2pz -0.0425 -0.0727 -0.0081 0.0474 0.1220 0.1669 0.0628 0.0653 0.1468 -0.2776 32 O1 2pz 0.4429 -0.5544 0.3779 -0.7462 -0.7616 -1.3122 -0.5514 0.8732 -2.4821 1.0656 33 O23 2pz -0.0567 0.0578 -0.0022 -0.0448 0.1517 0.0765 -0.1294 0.1447 -0.0557 0.1176 34 O23 2pz -0.0854 0.0718 -0.0152 -0.0476 0.2434 0.1887 -0.2134 0.1316 -0.1492 0.2755 35 O23 2pz 0.8779 0.5620 0.7649 0.7245 -1.5109 -1.3951 1.7014 1.7635 2.4443 -1.1443 36 N1 1s -0.0500 -0.0114 -0.0335 0.0050 0.0251 0.1081 -0.0331 0.0982 -0.0205 -0.0940 37 N1 2px 0.0048 0.1106 0.0084 -0.3608 -0.0847 -0.1923 -0.2417 -0.1403 0.3181 -0.0701 38 N1 2px 0.0001 0.0167 0.0052 -1.0698 -0.3090 -0.6018 -0.7444 -0.6594 1.5237 -0.0165 39 N1 2py 0.0101 -0.0929 0.0146 0.2491 -0.1577 -0.1648 -0.0372 -0.2410 -0.1051 0.0352 40 N1 2py 0.0042 -0.2816 0.0123 0.8087 -0.5635 -0.4993 -0.0543 -1.1271 -0.2035 0.6016 41 N1 2pz 0.1221 -0.0139 0.1824 -0.1615 0.3253 -0.2065 0.2963 -0.0755 -0.0777 0.0951 42 N1 2pz 0.0108 -0.0964 0.1702 -0.4316 0.9291 -0.4346 0.8783 -0.5660 -0.2141 1.0703 43 N2 1s -0.0252 0.0116 -0.0168 -0.0064 0.0124 0.0476 -0.0328 0.0495 0.0194 0.0932 44 N2 2px -0.0054 -0.0250 -0.0084 0.0348 0.0880 -0.0160 -0.2482 0.1402 0.0665 -0.0058 45 N2 2px -0.0005 -0.2362 -0.0072 0.1684 0.3159 -0.0191 -0.7236 0.6627 0.5855 0.5262 46 N2 2pz 0.0618 0.0123 0.0924 0.1715 0.1602 -0.2143 -0.1207 -0.0368 0.0770 -0.0942 47 N2 2pz 0.0071 0.0914 0.0889 0.4601 0.4607 -0.5868 -0.4545 -0.2831 0.2006 -1.0811 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1695 0.2085 0.2655 0.3378 0.3438 0.7404 0.7863 0.9671 1.2047 1.2170 1 FE 1s -0.0455 0.0457 -0.0004 0.1464 0.0443 -0.0002 0.0108 -0.0003 0.0319 0.1183 2 FE 1s -0.1049 0.0546 -0.0009 0.2857 0.0871 0.0010 -0.0772 0.0017 0.0882 0.3212 3 FE 1s -0.0982 0.3245 -0.0008 0.5804 0.1729 -0.0079 0.4917 -0.0086 0.0508 0.2088 4 FE 1s -0.6140 -3.9039 0.0052 -3.4943 -1.0395 0.0680 -3.7010 0.0384 -0.5429 -2.1430 5 FE 1s -27.0556 29.6625 -0.1295 -5.6506 -1.8845 -0.2138 9.9703 -0.0731 -1.4351 -4.9144 6 FE 1s -2.2177 1.3999 -0.0109 -0.9869 -0.3082 0.0025 -0.2610 0.0037 0.0787 0.3655 7 FE 2px -0.0001 -0.0001 -0.0091 0.0097 -0.0319 -0.0261 -0.0004 0.0058 -0.0046 0.0011 8 FE 2px -0.0005 -0.0005 -0.0671 0.0719 -0.2355 -0.1969 -0.0030 0.0440 -0.0347 0.0085 9 FE 2px -0.0012 0.0003 -0.0821 0.0619 -0.2129 0.1105 -0.0005 -0.0049 0.0770 -0.0194 10 FE 2px 0.0110 0.0046 1.6232 -1.3032 4.3595 -0.8219 -0.0044 -0.4967 -0.4475 0.1046 11 FE 2px -0.0175 0.0123 0.8738 -0.5452 1.7468 1.2192 0.0297 0.0855 0.3625 -0.0952 12 FE 2pz -0.0114 0.0123 -0.0001 -0.0235 -0.0069 0.0010 -0.0402 0.0002 -0.0017 -0.0058 13 FE 2pz -0.0833 0.0903 -0.0005 -0.1730 -0.0506 0.0072 -0.3029 0.0016 -0.0127 -0.0442 14 FE 2pz -0.1573 0.0341 -0.0021 -0.2766 -0.0859 -0.0034 0.0901 -0.0003 -0.0443 -0.1643 15 FE 2pz 4.8266 0.7166 0.0394 6.5614 1.9894 -0.0304 1.9376 -0.0140 0.9691 3.6383 16 FE 2pz 7.3478 -6.7180 0.0328 1.9442 0.6297 0.0141 -0.5500 0.0062 0.1905 0.5466 17 FE 3d0 0.0197 0.1121 -0.0001 -0.1860 -0.0569 -0.0001 -0.1393 0.0043 0.1837 0.6659 18 FE 3d0 -0.0129 0.1518 -0.0003 -0.0448 -0.0130 0.0007 0.2834 -0.0079 -0.5199 -1.8880 19 FE 3d0 -2.5256 -8.2090 -0.0074 -2.0409 -0.5913 0.0752 -3.9744 0.0302 0.1455 0.3634 20 FE 3d1+ 0.0005 -0.0012 -0.1223 -0.0060 0.0041 0.2393 0.0040 -0.3580 -0.7092 0.1863 21 FE 3d1+ -0.0008 0.0030 -0.0706 -0.0176 0.0947 -0.8047 -0.0153 0.7988 1.6242 -0.4243 22 FE 3d1+ 0.0028 -0.0156 3.0934 1.3261 -4.4707 1.6170 0.0241 -1.3185 -0.5604 0.1555 23 FE 3d2+ 0.0012 -0.0005 -0.1442 -0.0054 0.0157 -0.1380 -0.0061 -0.7431 0.3207 -0.0812 24 FE 3d2+ -0.0007 0.0002 -0.1719 0.0051 0.0000 0.4757 0.0171 1.6301 -0.7119 0.1780 25 FE 3d2+ -0.0205 0.0044 4.9926 -0.1295 0.3229 0.0727 -0.0012 -2.0352 -0.0771 0.0179 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0032 -0.0018 0.0004 -0.0038 0.0000 -0.0041 -0.0174 27 FE 4f1+ 0.0008 -0.0003 0.0015 0.0021 -0.0061 0.0012 -0.0002 0.0020 0.0093 -0.0022 28 FE 4f2+ -0.0003 0.0002 0.0023 -0.0014 0.0064 -0.0019 0.0003 -0.0005 -0.0046 0.0012 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0051 0.0020 -0.0003 0.0003 0.0004 0.0025 0.0096 30 O1 2pz -0.0833 -0.0035 -0.0815 0.1895 -0.1116 -0.0619 0.0079 -0.0842 0.1646 -0.1818 31 O1 2pz -0.1985 -0.0317 -0.2130 0.4848 -0.3907 -0.0535 0.1838 0.0408 0.3009 0.2582 32 O1 2pz 1.9275 -4.2282 -2.1813 -0.1855 -0.3714 -0.5023 -2.2545 0.7698 0.1674 0.4617 33 O23 2pz -0.1657 -0.0063 0.0803 0.2386 0.2390 0.0626 0.0227 0.0772 -0.2642 -0.1931 34 O23 2pz -0.4015 -0.0615 0.2143 0.5257 0.6973 0.0438 0.3756 -0.0394 -0.0596 0.6567 35 O23 2pz 3.8574 -8.4550 2.2045 -0.6871 0.1684 0.6412 -4.4710 -0.7307 0.2522 0.9694 36 N1 1s 0.0366 -0.0386 0.0044 -0.0535 0.0664 -0.1227 -0.1577 0.0003 -0.0291 -0.0084 37 N1 2px -0.0149 -0.1317 -0.1296 -0.1590 0.0647 0.0224 0.5702 0.1641 0.2407 0.2035 38 N1 2px 0.0229 -1.3090 -2.2646 0.4143 0.5358 -1.0765 -1.1051 0.4422 0.1854 0.1398 39 N1 2py -0.0288 -0.2283 0.1391 -0.2276 -0.0603 0.6920 0.9996 -0.2663 0.4083 0.3844 40 N1 2py 0.0135 -2.2689 2.4004 0.9927 -0.0994 -0.6908 -1.8911 -0.5896 -0.0751 0.3161 41 N1 2pz 0.2398 0.0116 -0.0928 -0.1873 0.0500 0.4866 0.5708 0.1384 0.1508 -0.7396 42 N1 2pz 2.3602 1.9829 -0.9626 0.2219 0.9548 -1.0056 -0.9292 0.1485 0.0092 0.4991 43 N2 1s 0.0197 -0.0201 -0.0047 0.0077 -0.0791 0.1280 -0.0749 0.0003 0.0220 -0.0135 44 N2 2px 0.0157 0.1325 0.0568 0.1093 0.0993 0.6504 -0.5555 -0.1463 0.2816 -0.3519 45 N2 2px -0.0051 1.3048 0.9285 -0.4650 -0.2975 -1.2065 1.0569 -0.3082 -0.1322 -0.1406 46 N2 2pz 0.1199 0.0052 0.0928 -0.0487 -0.1223 -0.5054 0.2680 -0.1414 -0.3726 -0.2558 47 N2 2pz 1.1678 0.9913 0.9772 0.4609 -0.7489 1.0389 -0.4342 -0.1443 0.1290 0.2237 Orbital 31 32 33 Energy 1.2804 1.2927 1.2977 1 FE 1s 0.0043 -0.0699 0.0016 2 FE 1s 0.0104 -0.1625 0.0032 3 FE 1s 0.0151 -0.2580 0.0084 4 FE 1s -0.0646 1.1587 -0.0304 5 FE 1s -0.2047 3.3070 -0.0501 6 FE 1s -0.0587 0.8365 -0.0290 7 FE 2px -0.0024 -0.0004 -0.0042 8 FE 2px -0.0186 -0.0028 -0.0326 9 FE 2px 0.0264 0.0044 0.0608 10 FE 2px -0.0258 0.0005 -0.2217 11 FE 2px -0.5456 -0.0495 -0.4711 12 FE 2pz 0.0002 -0.0009 0.0002 13 FE 2pz 0.0013 -0.0075 0.0016 14 FE 2pz -0.0098 0.1474 -0.0047 15 FE 2pz 0.1158 -1.9507 0.0442 16 FE 2pz 0.1146 -1.7060 0.0476 17 FE 3d0 0.0240 -0.3937 0.0074 18 FE 3d0 -0.0675 1.1166 -0.0212 19 FE 3d0 0.1096 -1.5857 0.0449 20 FE 3d1+ -0.1406 -0.0240 -0.0219 21 FE 3d1+ 0.4235 0.0634 0.1640 22 FE 3d1+ -1.7034 -0.1319 0.2543 23 FE 3d2+ -0.1429 -0.0036 0.0577 24 FE 3d2+ 0.3176 0.0063 -0.2436 25 FE 3d2+ -1.9657 -0.1325 0.0963 26 FE 4f0 -0.0010 0.0088 -0.0006 27 FE 4f1+ 0.0021 0.0006 -0.0027 28 FE 4f2+ 0.0009 -0.0004 -0.0009 29 FE 4f3+ 0.0013 -0.0061 0.0007 30 O1 2pz -0.0850 0.1778 -0.1491 31 O1 2pz 0.1885 -0.4295 0.3539 32 O1 2pz 0.6889 -0.0306 -0.5211 33 O23 2pz 0.0470 0.3584 0.1286 34 O23 2pz -0.0977 -0.9048 -0.3063 35 O23 2pz -0.6832 -0.1677 0.5042 36 N1 1s 0.0099 0.0325 0.0153 37 N1 2px -1.0283 0.1879 -1.4251 38 N1 2px 1.6118 -0.2856 1.4459 39 N1 2py 0.9918 0.6051 0.1411 40 N1 2py -1.3004 -0.8666 -0.0167 41 N1 2pz -0.5756 -1.2263 0.6510 42 N1 2pz 0.7858 1.9416 -0.5464 43 N2 1s -0.0131 0.0146 -0.0167 44 N2 2px 0.4094 -0.2899 -0.5547 45 N2 2px -0.4113 0.4430 0.6689 46 N2 2pz 0.7041 -0.5830 -0.5855 47 N2 2pz -0.9854 0.8968 0.4473 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1110 -0.7821 -0.7716 -1.0543 -0.9789 -0.1376 -0.0346 -0.0006 0.0111 0.0842 1 FE 2py 0.1581 0.0198 0.0007 -0.0001 -0.0025 -0.0025 -0.0009 -0.0028 -0.0001 0.0140 2 FE 2py 1.0485 0.1421 0.0052 -0.0006 -0.0182 -0.0182 -0.0068 -0.0203 -0.0005 0.1023 3 FE 2py 0.5513 0.0701 -0.0302 0.0052 0.0087 -0.0127 -0.0319 0.0299 0.0010 0.0984 4 FE 2py 0.0001 -0.1577 -0.1475 0.0136 0.0886 0.1941 0.6136 -0.6415 -0.0198 -2.3778 5 FE 2py -0.0014 -0.2720 0.3439 -0.0263 -0.0974 4.1406 2.3738 -2.0149 -0.0576 -0.8788 6 FE 3d2- 0.0009 0.0470 0.1146 -0.8255 0.9652 -0.0074 -0.0850 -0.0161 0.0002 -0.0023 7 FE 3d2- 0.0002 0.0042 0.1031 -0.2281 0.2378 0.0192 -0.0293 -0.0088 0.0002 -0.0029 8 FE 3d2- 0.0024 0.0682 0.0045 0.0147 -0.0277 -0.4692 -0.2321 0.3558 0.0080 0.3108 9 FE 3d1- 0.0014 0.0219 0.1320 0.9584 0.8413 -0.0476 0.0509 -0.0062 -0.0007 0.0075 10 FE 3d1- 0.0018 -0.0218 0.1299 0.2641 0.2082 -0.0024 0.0417 -0.0009 -0.0004 0.0003 11 FE 3d1- 0.0030 -0.1985 0.3903 -0.0635 -0.1877 -0.6845 -0.5195 0.2170 0.0103 -0.0758 12 FE 4f3- -0.0019 -0.0004 0.0006 -0.0001 -0.0002 0.0005 0.0009 -0.0004 -0.0034 -0.0020 13 FE 4f2- 0.0005 -0.0027 -0.0011 -0.0003 0.0010 -0.0009 0.0025 -0.0015 0.0003 -0.0004 14 FE 4f1- -0.0006 0.0006 0.0007 0.0002 -0.0001 -0.0001 -0.0010 -0.0017 -0.0001 -0.0001 15 O23 2pz -0.0067 0.6287 0.5032 0.0053 -0.1793 0.1007 -0.0774 0.1547 0.0041 0.0927 16 O23 2pz -0.0066 0.5551 0.3622 0.0058 -0.1749 0.1255 -0.0812 0.2135 0.0060 0.2488 17 O23 2pz -0.0017 -0.1323 0.3425 -0.0405 -0.1194 0.9687 1.2628 -1.7621 -0.0544 -4.2673 18 N1 1s 0.0026 -0.1155 0.1605 -0.0091 -0.0343 -0.0203 0.0106 -0.0209 -0.0008 0.0358 19 N1 2px -0.0020 0.2972 -0.3960 0.0190 0.0997 -0.0926 0.2453 0.1067 -0.4460 0.1057 20 N1 2px -0.0028 0.2527 -0.3812 0.0319 0.1280 -0.2819 0.7967 0.2716 -1.4951 0.1973 21 N1 2py -0.0032 0.4958 -0.6859 0.0454 0.1721 0.0050 -0.0740 0.4080 0.2651 -0.1947 22 N1 2py -0.0051 0.6299 -0.8410 0.0753 0.2911 -0.3046 -0.1357 1.1961 0.8831 -1.2965 23 N1 2pz -0.0028 0.4200 -0.5637 0.0428 0.1384 -0.0214 -0.2895 -0.3353 -0.0027 0.1308 24 N1 2pz -0.0038 0.4819 -0.6954 0.0668 0.2433 -0.1606 -0.7725 -1.1116 -0.0096 0.3286 25 N2 2py 0.0001 -0.0093 -0.0001 0.0062 -0.0003 0.0831 -0.2553 0.1249 -0.2553 -0.1867 26 N2 2py -0.0003 0.0966 -0.0907 0.0100 0.0347 0.0927 -0.7757 0.4064 -0.8562 -0.8103 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1359 0.2647 0.3420 0.7409 0.9704 1.2073 1.2521 1.2804 1.2981 1 FE 2py 0.0220 0.0091 0.0333 -0.0262 -0.0056 -0.0048 -0.0001 -0.0026 0.0041 2 FE 2py 0.1616 0.0669 0.2461 -0.1972 -0.0425 -0.0365 -0.0007 -0.0200 0.0313 3 FE 2py 0.1003 0.0811 0.2200 0.1111 0.0041 0.0805 0.0011 0.0285 -0.0584 4 FE 2py -1.6492 -1.6147 -4.5396 -0.8224 0.4984 -0.4594 -0.0007 -0.0253 0.2063 5 FE 2py 2.5236 -0.8694 -1.8399 1.2174 -0.0994 0.3658 -0.0181 -0.5778 0.4418 6 FE 3d2- 0.0580 -0.1369 0.0161 0.1327 -0.7278 -0.3342 0.0022 0.1430 0.0642 7 FE 3d2- 0.0093 -0.1737 -0.0026 -0.4695 1.6249 0.7534 -0.0036 -0.3165 -0.2584 8 FE 3d2- -1.0744 4.9965 0.3632 -0.0813 -2.0224 0.0790 0.0407 1.9615 0.2086 9 FE 3d1- 0.0825 0.1174 -0.0058 0.2370 0.3606 -0.7204 -0.0041 -0.1337 0.0133 10 FE 3d1- -0.0497 0.0703 -0.0930 -0.8098 -0.8175 1.6773 0.0129 0.4172 -0.1369 11 FE 3d1- -0.0805 -3.1033 4.6562 1.6266 1.3135 -0.5846 -0.0360 -1.6912 -0.3413 12 FE 4f3- 0.0017 -0.0023 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0014 -0.0008 13 FE 4f2- 0.0020 0.0016 0.0065 0.0019 -0.0003 0.0049 -0.0003 -0.0012 -0.0015 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0025 0.0090 0.0000 0.0020 0.0020 15 O23 2pz -0.2074 -0.1387 -0.2766 0.1066 -0.1389 -0.3557 0.0043 0.1395 -0.2332 16 O23 2pz -0.4889 -0.3700 -0.8947 0.0890 0.0725 -0.3995 -0.0113 -0.2956 0.5561 17 O23 2pz 1.9360 -3.7894 -0.5609 0.9557 1.2969 -0.0499 -0.0144 -1.1417 -0.9540 18 N1 1s 0.1609 -0.0077 -0.1365 -0.2186 0.0017 -0.0435 0.0009 0.0231 -0.0271 19 N1 2px -0.0374 -0.1409 -0.0105 0.7161 0.2597 0.3229 -1.3775 1.0660 -0.1202 20 N1 2px -0.6135 -2.3946 0.3903 -0.7285 0.6004 -0.1809 0.9697 -1.3754 -0.0259 21 N1 2py 0.0333 -0.0327 -0.1207 0.8604 0.1305 0.5405 0.7965 0.0859 1.2474 22 N1 2py -0.6717 -0.4905 0.0704 -1.9440 0.2663 -0.0561 -0.5567 0.1148 -1.3935 23 N1 2pz -0.1683 0.1611 -0.1778 0.8634 -0.2560 0.5210 -0.0092 -1.0894 -1.1149 24 N1 2pz -1.8838 1.6897 -1.4600 -1.7834 -0.2388 -0.1315 0.0235 1.5475 0.9157 25 N2 2py 0.0473 0.1054 -0.0514 -0.1903 -0.1602 -0.0062 -0.8363 -0.8273 0.6976 26 N2 2py 0.1896 1.8267 -0.3020 -0.3402 -0.3860 0.1265 0.6123 1.2114 -0.6532 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3 222 uu 0u0 uu -0.213575 0.045614 13 uu2 22 uuu 00 0.159608 0.025475 23 2u2 2u uu0 u0 -0.183084 0.033520 25 2u2 2u 0uu u0 0.089091 0.007937 29 u22 2u uu0 u0 -0.083939 0.007046 31 u22 2u 0uu u0 -0.138959 0.019310 44 2u2 u2 uu0 0u 0.178645 0.031914 46 2u2 u2 0uu 0u -0.087250 0.007613 50 u22 u2 uu0 0u 0.082138 0.006747 52 u22 u2 0uu 0u 0.136048 0.018509 107 uu2 20 uuu 20 0.158138 0.025008 135 2ud uu u20 uu 0.132352 0.017517 139 2ud uu 02u uu -0.072431 0.005246 148 u2d uu u20 uu 0.068709 0.004721 152 u2d uu 02u uu 0.120646 0.014555 160 202 uu 2u0 uu 0.159486 0.025436 163 202 uu duu uu -0.063871 0.004080 166 202 uu uud uu 0.089004 0.007922 173 ud2 uu 2u0 uu 0.107071 0.011464 179 ud2 uu uud uu -0.070102 0.004914 181 ud2 uu 0u2 uu 0.091684 0.008406 189 022 uu duu uu 0.050169 0.002517 192 022 uu uud uu -0.069799 0.004872 194 022 uu 0u2 uu -0.106507 0.011344 200 2uu du u20 uu 0.077623 0.006025 228 uu2 du duu uu 0.052990 0.002808 235 uu2 du uuu ud -0.138019 0.019049 239 2uu ud u20 uu -0.053532 0.002866 273 uu2 ud uuu du -0.139683 0.019511 314 uu2 02 uuu 02 0.149871 0.022461 372 2u2 u0 uu0 2u -0.187280 0.035074 374 2u2 u0 0uu 2u 0.091657 0.008401 384 u22 u0 uu0 2u -0.085818 0.007365 386 u22 u0 0uu 2u -0.142149 0.020206 411 2u2 0u uu0 u2 0.181325 0.032879 413 2u2 0u 0uu u2 -0.088462 0.007825 423 u22 0u uu0 u2 0.083124 0.006910 425 u22 0u 0uu u2 0.137641 0.018945 487 uud 2u u2u u0 -0.143117 0.020483 498 u02 2u 2uu u0 -0.134558 0.018106 500 u02 2u uu2 u0 -0.070144 0.004920 510 0u2 2u 2uu u0 -0.068415 0.004681 512 0u2 2u uu2 u0 0.118561 0.014057 598 uud u2 u2u 0u 0.140343 0.019696 609 u02 u2 2uu 0u 0.131733 0.017354 611 u02 u2 uu2 0u 0.068599 0.004706 621 0u2 u2 2uu 0u 0.067036 0.004494 623 0u2 u2 uu2 0u -0.116101 0.013479 762 uu2 uu dud uu 0.054836 0.003007 905 uu2 00 uuu 22 0.165126 0.027267 930 u0d uu 22u uu 0.120682 0.014564 932 u0d uu u22 uu -0.056809 0.003227 934 0ud uu 22u uu 0.053729 0.002887 936 0ud uu u22 uu 0.087259 0.007614 939 002 uu 2u2 uu 0.134173 0.018002 1009 uud u0 u2u 2u -0.146260 0.021392 1014 u02 u0 2uu 2u -0.137639 0.018945 1016 u02 u0 uu2 2u -0.071714 0.005143 1020 0u2 u0 2uu 2u -0.069774 0.004868 1022 0u2 u0 uu2 2u 0.120894 0.014615 1066 uud 0u u2u u2 0.141895 0.020134 1071 u02 0u 2uu u2 0.133242 0.017753 1073 u02 0u uu2 u2 0.069471 0.004826 1077 0u2 0u 2uu u2 0.067703 0.004584 1079 0u2 0u uu2 u2 -0.117353 0.013772 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 3850.95 6726.72 Integral section 0.00 0.00 Orbital transfm. 0.44 0.54 3-part. density 28.28 31.36 Integral section 0.21 0.69 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .11E+07 .29E+07 .12E+07 .32E+07 CPU sec: 152.3 140.6 168.3 133.4 594.7 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .12E+06 .63E+04 .77E+05 .69E+04 CPU sec: 0.0 0.0 0.0 0.0 0.1 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 11. 8.6 .42E+03 8.3 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .65E+07 .24E+07 .53E+07 .23E+07 CPU sec: 151.6 129.4 157.1 123.1 561.3 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .42E+06 .16E+05 .50E+05 .77E+04 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 3.9 1.0 1.4 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 3.9 1.0 1.4 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .13E+06 .43E+04 .14E+05 .22E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.2 2.1 2.5 2.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.7 1.0 1.4 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.7 1.0 1.4 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 304.4 270.4 325.9 256.8 1157.5 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.017810-0.048531-0.069215-0.226028-0.128656-0.103316-0.177409-0.584415-1.319759 0.010559 2 0.017635-0.048743-0.069566-0.225672-0.128888-0.103587-0.177540-0.584687-1.321048 0.002172 3 0.017640-0.048737-0.069592-0.225669-0.128866-0.103601-0.177552-0.584668-1.321045 0.000635 4 0.017653-0.048722-0.069580-0.225690-0.128858-0.103602-0.177544-0.584655-1.320998 0.000104 5 0.017651-0.048724-0.069582-0.225688-0.128859-0.103602-0.177545-0.584656-1.321003 0.000044 6 0.017652-0.048723-0.069581-0.225690-0.128858-0.103602-0.177544-0.584655-1.321001 0.000011 7 0.017652-0.048723-0.069581-0.225690-0.128858-0.103602-0.177544-0.584655-1.321001 0.000001 8 0.017652-0.048723-0.069581-0.225690-0.128858-0.103602-0.177544-0.584655-1.321001 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00263229 0.00398743 0.00686601 0.00416620 0.01765193 VJTIP -0.00024645 -0.00005816 -0.00013327 -0.00004766 -0.00048554 VJTIM -0.00804467 -0.01631347 -0.00777083 -0.01610845 -0.04823742 ATVX -0.03441109 -0.00957762 -0.01624136 -0.00935104 -0.06958111 AIVX -0.04924372 -0.03989069 -0.09694775 -0.03960753 -0.22568969 VJAIP -0.01605323 -0.01640176 -0.02383561 -0.01498912 -0.07127972 VJAIM -0.01319727 -0.01347844 -0.01871477 -0.01218793 -0.05757840 BVATP -0.00700210 -0.00227959 -0.00681086 -0.00227681 -0.01836936 BVATM -0.01677338 -0.02592517 -0.01661249 -0.02592140 -0.08523244 BJATP -0.03010697 -0.01493137 -0.02314924 -0.01464323 -0.08283081 BJATM -0.03492928 -0.01653298 -0.02691201 -0.01633906 -0.09471332 BJAIP -0.16317289 -0.09371456 -0.09025062 -0.04963435 -0.39677243 BJAIM -0.03395899 -0.04762440 -0.05432581 -0.05197335 -0.18788255 Summed: -0.40450776 -0.29274077 -0.37483861 -0.24891374 -1.32100087 Reference energy: -303.5195010501 E2 (Non-variational): -1.3210008729 Shift correction: -0.0186538442 E2 (Variational): -1.3396547170 Total energy: -304.8591557672 Residual norm: 0.0000000536 Reference weight: 0.71456 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1731829103 One Inactive Excited: -0.3855818882 Two Inactive Excited: -0.7622360743 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.13007878 0.00001088 -0.00000930 0.00000000 VJTU 1 Mu1.0002 In1.004 0.14587318 0.00004213 -0.00002966 0.00000000 VJTU 1 Mu1.0003 In1.004 0.15422688 0.00020754 -0.00019159 -0.00000004 VJTU 1 Mu1.0004 In1.004 0.16203986 0.00000483 -0.00000588 0.00000000 VJTU 1 Mu1.0005 In1.004 0.18099409 -0.00005240 0.00004626 0.00000000 VJTU 1 Mu1.0006 In1.004 0.19521393 -0.00000779 0.00000400 0.00000000 VJTU 1 Mu1.0007 In1.004 0.20659934 -0.00003668 0.00004353 0.00000000 VJTU 1 Mu1.0008 In1.004 0.20715848 -0.00005180 0.00004456 0.00000000 VJTU 1 Mu1.0009 In1.004 0.22128967 -0.00017874 0.00019030 -0.00000003 VJTU 1 Mu1.0010 In1.004 0.22810270 -0.00000147 0.00001584 0.00000000 VJTU 1 Mu1.0011 In1.004 0.22954189 0.00005335 -0.00002036 0.00000000 VJTU 1 Mu1.0012 In1.004 0.23839179 -0.00005189 0.00009341 0.00000000 VJTU 1 Mu1.0013 In1.004 0.24952502 0.00000492 -0.00000319 0.00000000 VJTU 1 Mu1.0014 In1.004 0.25123137 0.00002088 -0.00004568 0.00000000 VJTU 1 Mu1.0015 In1.004 0.26937813 0.00012301 -0.00015822 -0.00000002 VJTU 1 Mu1.0016 In1.004 0.27152081 0.00002819 -0.00004232 0.00000000 VJTU 1 Mu1.0017 In1.004 0.27726207 0.00025233 -0.00030339 -0.00000008 VJTU 1 Mu1.0018 In1.004 0.28413145 0.00035828 -0.00044559 -0.00000016 VJTU 1 Mu1.0019 In1.004 0.28812494 -0.00031630 0.00036668 -0.00000012 VJTU 1 Mu1.0020 In1.004 0.29055620 0.00017890 -0.00024313 -0.00000004 VJTU 1 Mu1.0021 In1.004 0.29460104 -0.00024979 0.00034232 -0.00000009 VJTU 1 Mu1.0022 In1.004 0.29971051 -0.00108269 0.00131612 -0.00000142 VJTU 1 Mu1.0001 In1.005 0.11286360 0.00001592 -0.00001031 0.00000000 VJTU 1 Mu1.0002 In1.005 0.12865800 -0.00013714 0.00010475 -0.00000001 VJTU 1 Mu1.0003 In1.005 0.13701170 -0.00028527 0.00021609 -0.00000006 VJTU 1 Mu1.0004 In1.005 0.14482468 -0.00004650 0.00002909 0.00000000 VJTU 1 Mu1.0005 In1.005 0.16377891 0.00011825 -0.00013626 -0.00000002 VJTU 1 Mu1.0006 In1.005 0.17799875 0.00002060 -0.00004108 0.00000000 VJTU 1 Mu1.0007 In1.005 0.18938416 -0.00002328 0.00003365 0.00000000 VJTU 1 Mu1.0008 In1.005 0.18994331 0.00003847 -0.00005419 0.00000000 VJTU 1 Mu1.0009 In1.005 0.20407450 -0.00012540 0.00013902 -0.00000002 VJTU 1 Mu1.0010 In1.005 0.21088753 0.00026188 -0.00027710 -0.00000007 VJTU 1 Mu1.0011 In1.005 0.21232671 0.00002732 0.00006354 0.00000000 VJTU 1 Mu1.0012 In1.005 0.22117661 0.00007161 0.00001256 0.00000000 VJTU 1 Mu1.0013 In1.005 0.23230984 0.00007432 -0.00009244 -0.00000001 VJTU 1 Mu1.0014 In1.005 0.23401619 -0.00008046 0.00003652 0.00000000 VJTU 1 Mu1.0015 In1.005 0.25216296 0.00035472 -0.00040252 -0.00000014 VJTU 1 Mu1.0016 In1.005 0.25430563 0.00031744 -0.00040254 -0.00000013 VJTU 1 Mu1.0017 In1.005 0.26004689 0.00031127 -0.00036275 -0.00000011 VJTU 1 Mu1.0018 In1.005 0.26691627 0.00039156 -0.00045012 -0.00000018 VJTU 1 Mu1.0019 In1.005 0.27090976 -0.00062338 0.00078219 -0.00000049 VJTU 1 Mu1.0020 In1.005 0.27334102 -0.00012001 0.00011857 -0.00000001 VJTU 1 Mu1.0021 In1.005 0.27738586 -0.00015154 0.00024968 -0.00000004 VJTU 1 Mu1.0022 In1.005 0.28249533 -0.00130307 0.00160448 -0.00000209 VJTU 1 Mu1.0023 In1.005 0.28371506 -0.00063664 0.00073016 -0.00000046 VJTU 1 Mu1.0024 In1.005 0.28609315 -0.00136544 0.00172504 -0.00000236 VJTU 1 Mu1.0025 In1.005 0.28896988 -0.00091854 0.00132625 -0.00000122 VJTU 1 Mu1.0026 In1.005 0.29093932 -0.00112955 0.00123320 -0.00000139 VJTU 1 Mu1.0027 In1.005 0.29260538 0.00321654 -0.00415058 -0.00001335 VJTU 1 Mu1.0028 In1.005 0.29716859 0.00010607 0.00003781 0.00000000 VJTU 1 Mu1.0029 In1.005 0.29817121 -0.00232707 0.00289790 -0.00000674 VJTU 1 Mu1.0001 In1.006 -0.45394297 0.00000331 -0.00000578 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.43814857 0.00012283 0.00018498 0.00000002 VJTU 1 Mu1.0003 In1.006 -0.42979487 0.00059461 0.00068939 0.00000041 VJTU 1 Mu1.0004 In1.006 -0.42198189 0.00002406 0.00002166 0.00000000 VJTU 1 Mu1.0005 In1.006 -0.40302766 -0.00014083 -0.00012617 0.00000002 VJTU 1 Mu1.0006 In1.006 -0.38880782 0.00004617 0.00008461 0.00000000 VJTU 1 Mu1.0007 In1.006 -0.37742241 0.00011392 0.00013325 0.00000002 VJTU 1 Mu1.0008 In1.006 -0.37686326 -0.00015471 -0.00019499 0.00000003 VJTU 1 Mu1.0009 In1.006 -0.36273207 -0.00005618 -0.00011437 0.00000001 VJTU 1 Mu1.0010 In1.006 -0.35591905 -0.00036098 -0.00038747 0.00000014 VJTU 1 Mu1.0011 In1.006 -0.35447986 0.00012094 0.00014948 0.00000002 VJTU 1 Mu1.0012 In1.006 -0.34562996 -0.00013796 -0.00021247 0.00000003 VJTU 1 Mu1.0013 In1.006 -0.33449673 -0.00001001 0.00002032 0.00000000 VJTU 1 Mu1.0014 In1.006 -0.33279038 0.00023145 0.00024372 0.00000006 VJTU 1 Mu1.0015 In1.006 -0.31464362 0.00008841 0.00011816 0.00000001 VJTU 1 Mu1.0016 In1.006 -0.31250094 0.00004441 0.00006388 0.00000000 VJTU 1 Mu1.0017 In1.006 -0.30675968 0.00061908 0.00070796 0.00000044 VJTU 1 Mu1.0018 In1.006 -0.29989030 0.00075025 0.00089050 0.00000067 VJTU 1 Mu1.0019 In1.006 -0.29589681 -0.00069098 -0.00081363 0.00000056 VJTU 1 Mu1.0020 In1.006 -0.29346555 0.00067602 0.00073545 0.00000050 VJTU 1 Mu1.0021 In1.006 -0.28942071 -0.00084506 -0.00094501 0.00000080 VJTU 1 Mu1.0022 In1.006 -0.28431124 -0.00247631 -0.00261132 0.00000647 VJTU 1 Mu1.0023 In1.006 -0.28309151 -0.00140841 -0.00124946 0.00000176 VJTU 1 Mu1.0024 In1.006 -0.28071342 -0.00393407 -0.00403950 0.00001589 VJTU 1 Mu1.0025 In1.006 -0.27783669 -0.00070219 -0.00082054 0.00000058 VJTU 1 Mu1.0026 In1.006 -0.27586725 -0.00265584 -0.00245307 0.00000651 VJTU 1 Mu1.0027 In1.006 -0.27420120 0.00130305 0.00203885 0.00000266 VJTU 1 Mu1.0028 In1.006 -0.26963798 -0.00065619 -0.00118427 0.00000078 VJTU 1 Mu1.0029 In1.006 -0.26863536 0.00073155 0.00088973 0.00000065 VJTU 1 Mu1.0030 In1.006 -0.26628437 0.00049653 0.00036664 0.00000018 VJTU 1 Mu1.0031 In1.006 -0.26391583 -0.00007269 0.00005907 0.00000000 VJTU 1 Mu1.0032 In1.006 -0.26257972 0.00275346 0.00313711 0.00000864 VJTU 1 Mu1.0033 In1.006 -0.26118967 0.00168018 0.00158549 0.00000266 VJTU 1 Mu1.0034 In1.006 -0.26025535 0.00113860 0.00127360 0.00000145 VJTU 1 Mu1.0035 In1.006 -0.25751725 0.00013978 0.00044205 0.00000006 VJTU 1 Mu1.0036 In1.006 -0.25690988 -0.00054632 -0.00038107 0.00000021 VJTU 1 Mu1.0037 In1.006 -0.25558117 -0.00317765 -0.00331817 0.00001054 VJTU 1 Mu1.0038 In1.006 -0.25421394 -0.00060818 -0.00060282 0.00000037 VJTU 1 Mu1.0039 In1.006 -0.25227601 0.00014607 0.00014635 0.00000002 VJTU 1 Mu1.0040 In1.006 -0.25104135 -0.00011073 0.00010777 -0.00000001 VJTU 1 Mu1.0041 In1.006 -0.24735365 0.00121213 0.00135653 0.00000164 VJTU 1 Mu1.0042 In1.006 -0.24666661 -0.00088869 -0.00103006 0.00000092 VJTU 1 Mu1.0043 In1.006 -0.24461672 0.00051345 0.00085790 0.00000044 VJTU 1 Mu1.0044 In1.006 -0.24331807 -0.00074674 -0.00088882 0.00000066 VJTU 1 Mu1.0045 In1.006 -0.24278092 0.00037356 0.00019892 0.00000007 VJTU 1 Mu1.0046 In1.006 -0.24149381 0.00063801 0.00069978 0.00000045 VJTU 1 Mu1.0047 In1.006 -0.24053916 0.00030471 0.00037907 0.00000012 VJTU 1 Mu1.0048 In1.006 -0.23941803 0.00019619 0.00021228 0.00000004 VJTU 1 Mu1.0049 In1.006 -0.23841713 0.00040775 0.00035771 0.00000015 VJTU 1 Mu1.0050 In1.006 -0.23681224 0.00126316 0.00123499 0.00000156 VJTU 1 Mu1.0051 In1.006 -0.23464456 0.00062718 0.00065108 0.00000041 VJTU 1 Mu1.0052 In1.006 -0.23379979 -0.00136946 -0.00136710 0.00000187 VJTU 1 Mu1.0053 In1.006 -0.23156540 0.00018380 0.00014223 0.00000003 VJTU 1 Mu1.0054 In1.006 -0.23056639 -0.00067972 -0.00063200 0.00000043 VJTU 1 Mu1.0055 In1.006 -0.22836199 0.00004957 0.00009129 0.00000000 VJTU 1 Mu1.0056 In1.006 -0.22785695 0.00119693 0.00115440 0.00000138 VJTU 1 Mu1.0057 In1.006 -0.22535236 0.00092085 0.00096399 0.00000089 VJTU 1 Mu1.0058 In1.006 -0.22433742 0.00002290 -0.00002013 0.00000000 VJTU 1 Mu1.0059 In1.006 -0.22207483 -0.00031288 -0.00017877 0.00000006 VJTU 1 Mu1.0060 In1.006 -0.22115201 0.00013157 0.00011059 0.00000001 VJTU 1 Mu1.0061 In1.006 -0.22033465 -0.00075405 -0.00067887 0.00000051 VJTU 1 Mu1.0062 In1.006 -0.21940788 0.00059160 0.00050008 0.00000030 VJTU 1 Mu1.0063 In1.006 -0.21848111 -0.00197654 -0.00196025 0.00000387 VJTU 1 Mu1.0064 In1.006 -0.21762273 -0.00161900 -0.00157966 0.00000256 VJTU 1 Mu1.0065 In1.006 -0.21604911 0.00056495 0.00058667 0.00000033 VJTU 1 Mu1.0066 In1.006 -0.21294937 0.00091540 0.00087123 0.00000080 VJTU 1 Mu1.0067 In1.006 -0.21186731 0.00163066 0.00148945 0.00000243 VJTU 1 Mu1.0068 In1.006 -0.21111735 0.00047747 0.00044390 0.00000021 VJTU 1 Mu1.0069 In1.006 -0.20995076 -0.00053404 -0.00053496 0.00000029 VJTU 1 Mu1.0070 In1.006 -0.20916805 0.00177537 0.00165504 0.00000294 VJTU 1 Mu1.0071 In1.006 -0.20860221 -0.00036533 -0.00031656 0.00000012 VJTU 1 Mu1.0072 In1.006 -0.20673210 0.00159364 0.00154987 0.00000247 VJTU 1 Mu1.0073 In1.006 -0.20585551 -0.00240819 -0.00222952 0.00000537 VJTU 1 Mu1.0074 In1.006 -0.20486333 0.00081153 0.00067373 0.00000055 VJTU 1 Mu1.0075 In1.006 -0.20293749 -0.00001508 0.00003901 0.00000000 VJTU 1 Mu1.0076 In1.006 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0.00000001 VJTU 1 Mu1.0236 In1.010 -0.16657341 0.00300431 0.00283759 0.00000852 VJTU 1 Mu1.0237 In1.010 -0.16539175 0.00106109 0.00104751 0.00000111 VJTU 1 Mu1.0238 In1.010 -0.16068166 -0.00019597 -0.00048753 0.00000010 VJTU 1 Mu1.0239 In1.010 -0.16022408 0.00063984 0.00081600 0.00000052 VJTU 1 Mu1.0240 In1.010 -0.15802132 0.00071331 0.00059572 0.00000042 VJTU 1 Mu1.0241 In1.010 -0.15674489 -0.00206228 -0.00177008 0.00000365 VJTU 1 Mu1.0242 In1.010 -0.15565517 0.00386606 0.00361236 0.00001397 VJTU 1 Mu1.0243 In1.010 -0.14981800 -0.00300690 -0.00250053 0.00000752 VJTU 1 Mu1.0244 In1.010 -0.14661155 0.00059888 0.00024907 0.00000015 VJTU 1 Mu1.0245 In1.010 -0.14573593 0.00257196 0.00180561 0.00000464 VJTU 1 Mu1.0246 In1.010 -0.14432088 -0.00013127 -0.00007435 0.00000001 VJTU 1 Mu1.0247 In1.010 -0.13872382 0.00059515 0.00060009 0.00000036 VJTU 1 Mu1.0248 In1.010 -0.13699584 0.00005245 0.00021333 0.00000001 VJTU 1 Mu1.0249 In1.010 -0.13556615 0.00165168 0.00091167 0.00000151 VJTU 1 Mu1.0250 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0.00049866 0.00072507 0.00000036 VJTU 2 Mu2.0046 In2.004 -0.41371570 0.00187788 0.00209798 0.00000394 VJTU 2 Mu2.0047 In2.004 -0.41282535 0.00016064 0.00020062 0.00000003 VJTU 2 Mu2.0048 In2.004 -0.41059260 0.00035524 0.00086369 0.00000031 VJTU 2 Mu2.0049 In2.004 -0.41022672 -0.00288736 -0.00356068 0.00001028 VJTU 2 Mu2.0050 In2.004 -0.40904554 -0.00152061 -0.00243070 0.00000370 VJTU 2 Mu2.0051 In2.004 -0.40788677 -0.00007376 0.00008510 -0.00000001 VJTU 2 Mu2.0052 In2.004 -0.40690071 -0.00110964 -0.00172851 0.00000192 VJTU 2 Mu2.0053 In2.004 -0.40427603 -0.00310200 -0.00316319 0.00000981 VJTU 2 Mu2.0054 In2.004 -0.40303092 0.00104884 0.00167184 0.00000175 VJTU 2 Mu2.0055 In2.004 -0.40072045 -0.00111484 0.00090283 -0.00000101 VJTU 2 Mu2.0056 In2.004 -0.40017530 0.00061999 0.00158125 0.00000098 VJTU 2 Mu2.0057 In2.004 -0.39941855 -0.00294584 -0.00281826 0.00000830 VJTU 2 Mu2.0058 In2.004 -0.39803745 -0.00077641 -0.00025642 0.00000020 VJTU 2 Mu2.0059 In2.004 -0.39699145 0.00393265 0.00552302 0.00002172 VJTU 2 Mu2.0060 In2.004 -0.39564126 0.00228495 0.00269601 0.00000616 VJTU 2 Mu2.0061 In2.004 -0.39370591 0.00031710 0.00055199 0.00000018 VJTU 2 Mu2.0062 In2.004 -0.39346445 -0.00195587 -0.00293742 0.00000575 VJTU 2 Mu2.0063 In2.004 -0.39123540 0.00216623 0.00276817 0.00000600 VJTU 2 Mu2.0064 In2.004 -0.38919564 0.00061343 0.00090806 0.00000056 VJTU 2 Mu2.0065 In2.004 -0.38830683 0.00070892 0.00080898 0.00000057 VJTU 2 Mu2.0066 In2.004 -0.38717694 -0.00191145 -0.00251656 0.00000481 VJTU 2 Mu2.0067 In2.004 -0.38570985 -0.00380682 -0.00475449 0.00001810 VJTU 2 Mu2.0068 In2.004 -0.38446998 -0.00044313 -0.00061149 0.00000027 VJTU 2 Mu2.0069 In2.004 -0.38414220 0.00311868 0.00395339 0.00001233 VJTU 2 Mu2.0070 In2.004 -0.38146541 -0.00049454 -0.00060019 0.00000030 VJTU 2 Mu2.0071 In2.004 -0.37945203 0.00005277 0.00017994 0.00000001 VJTU 2 Mu2.0072 In2.004 -0.37856611 0.00296941 0.00383026 0.00001137 VJTU 2 Mu2.0073 In2.004 -0.37626206 -0.00105917 -0.00133585 0.00000141 VJTU 2 Mu2.0074 In2.004 -0.37576573 -0.00037323 -0.00056184 0.00000021 VJTU 2 Mu2.0075 In2.004 -0.37378328 -0.00124108 -0.00148479 0.00000184 VJTU 2 Mu2.0076 In2.004 -0.37253806 -0.00164172 -0.00207627 0.00000341 VJTU 2 Mu2.0077 In2.004 -0.37162409 -0.00175953 -0.00210311 0.00000370 VJTU 2 Mu2.0078 In2.004 -0.36929054 0.00146893 0.00192077 0.00000282 VJTU 2 Mu2.0079 In2.004 -0.36871615 -0.00167412 -0.00212590 0.00000356 VJTU 2 Mu2.0080 In2.004 -0.36830817 -0.00043645 -0.00056772 0.00000025 VJTU 2 Mu2.0081 In2.004 -0.36612712 -0.00114791 -0.00145587 0.00000167 VJTU 2 Mu2.0082 In2.004 -0.36602154 -0.00032178 -0.00036210 0.00000012 VJTU 2 Mu2.0083 In2.004 -0.36348267 -0.00144112 -0.00171080 0.00000247 VJTU 2 Mu2.0084 In2.004 -0.36251329 0.00120652 0.00158028 0.00000191 VJTU 2 Mu2.0085 In2.004 -0.36187816 0.00077675 0.00096303 0.00000075 VJTU 2 Mu2.0086 In2.004 -0.36088718 0.00014503 0.00009984 0.00000001 VJTU 2 Mu2.0087 In2.004 -0.35969013 0.00343731 0.00428157 0.00001472 VJTU 2 Mu2.0088 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0.00113266 0.00140386 0.00000159 VJTU 2 Mu2.0103 In2.004 -0.34371113 -0.00314804 -0.00395346 0.00001245 VJTU 2 Mu2.0104 In2.004 -0.34282326 -0.00006688 -0.00004472 0.00000000 VJTU 2 Mu2.0105 In2.004 -0.34089937 0.00176344 0.00220018 0.00000388 VJTU 2 Mu2.0106 In2.004 -0.33950116 -0.00074270 -0.00094224 0.00000070 VJTU 2 Mu2.0107 In2.004 -0.33793396 -0.00074101 -0.00085866 0.00000064 VJTU 2 Mu2.0108 In2.004 -0.33749662 -0.00107212 -0.00132438 0.00000142 VJTU 2 Mu2.0109 In2.004 -0.33509069 0.00228922 0.00285528 0.00000654 VJTU 2 Mu2.0110 In2.004 -0.33468937 -0.00416738 -0.00519664 0.00002166 VJTU 2 Mu2.0111 In2.004 -0.33402037 0.00263064 0.00319577 0.00000841 VJTU 2 Mu2.0112 In2.004 -0.33158421 -0.00519615 -0.00632486 0.00003286 VJTU 2 Mu2.0113 In2.004 -0.33027418 -0.00072047 -0.00080478 0.00000058 VJTU 2 Mu2.0114 In2.004 -0.32908821 0.00423807 0.00516003 0.00002187 VJTU 2 Mu2.0115 In2.004 -0.32632767 0.00275272 0.00341290 0.00000939 VJTU 2 Mu2.0116 In2.004 -0.32554958 -0.00097819 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0.00000248 VJTU 2 Mu2.0131 In2.004 -0.29842596 -0.00065008 -0.00076475 0.00000050 VJTU 2 Mu2.0132 In2.004 -0.29755102 -0.00022486 -0.00022001 0.00000005 VJTU 2 Mu2.0133 In2.004 -0.29565329 0.00194452 0.00246799 0.00000480 VJTU 2 Mu2.0134 In2.004 -0.29292501 0.00308801 0.00372779 0.00001151 VJTU 2 Mu2.0135 In2.004 -0.29064327 0.00040011 0.00042397 0.00000017 VJTU 2 Mu2.0136 In2.004 -0.28972512 0.00009762 0.00010375 0.00000001 VJTU 2 Mu2.0137 In2.004 -0.28822888 0.00415536 0.00494416 0.00002054 VJTU 2 Mu2.0138 In2.004 -0.28639117 0.00106373 0.00120878 0.00000129 VJTU 2 Mu2.0139 In2.004 -0.28404892 0.00285991 0.00352786 0.00001009 VJTU 2 Mu2.0140 In2.004 -0.28267224 0.00131884 0.00158662 0.00000209 VJTU 2 Mu2.0141 In2.004 -0.28076138 -0.00131349 -0.00147950 0.00000194 VJTU 2 Mu2.0142 In2.004 -0.27878988 0.00067789 0.00078728 0.00000053 VJTU 2 Mu2.0143 In2.004 -0.27726013 -0.00121797 -0.00148694 0.00000181 VJTU 2 Mu2.0144 In2.004 -0.27300982 0.00111683 0.00111687 0.00000125 VJTU 2 Mu2.0145 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0.00973342 0.00007956 VJTU 3 Mu3.0021 In3.006 -0.47753839 0.00244449 0.00261444 0.00000639 VJTU 3 Mu3.0022 In3.006 -0.47695124 -0.00820309 -0.01003929 0.00008235 VJTU 3 Mu3.0023 In3.006 -0.47330215 0.00945880 0.01164107 0.00011011 VJTU 3 Mu3.0024 In3.006 -0.46886627 -0.00145866 -0.00192828 0.00000281 VJTU 3 Mu3.0025 In3.006 -0.46733421 0.00489383 0.00643646 0.00003150 VJTU 3 Mu3.0026 In3.006 -0.46711265 0.00893891 0.01056618 0.00009445 VJTU 3 Mu3.0027 In3.006 -0.46454659 -0.00714712 -0.00870496 0.00006222 VJTU 3 Mu3.0028 In3.006 -0.46144405 0.00202346 0.00239663 0.00000485 VJTU 3 Mu3.0029 In3.006 -0.45960946 0.00801470 0.00997447 0.00007994 VJTU 3 Mu3.0030 In3.006 -0.45564293 0.00369303 0.00481647 0.00001779 VJTU 3 Mu3.0031 In3.006 -0.45437038 0.00555010 0.00631223 0.00003503 VJTU 3 Mu3.0032 In3.006 -0.45252413 -0.00188483 -0.00190843 0.00000360 VJTU 3 Mu3.0033 In3.006 -0.45175096 -0.00632564 -0.00764755 0.00004838 VJTU 3 Mu3.0034 In3.006 -0.44938728 -0.00191246 -0.00205126 0.00000392 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Mu3.0049 In3.006 -0.42771756 0.00109869 0.00139200 0.00000153 VJTU 3 Mu3.0050 In3.006 -0.42625669 -0.00188797 -0.00178203 0.00000336 VJTU 3 Mu3.0051 In3.006 -0.42549939 0.00311662 0.00359278 0.00001120 VJTU 3 Mu3.0052 In3.006 -0.42387643 0.00150171 0.00144658 0.00000217 VJTU 3 Mu3.0053 In3.006 -0.42250255 -0.00068119 -0.00061103 0.00000042 VJTU 3 Mu3.0054 In3.006 -0.42042404 -0.00066755 -0.00005371 0.00000004 VJTU 3 Mu3.0055 In3.006 -0.41947427 0.00101876 0.00103541 0.00000105 VJTU 3 Mu3.0056 In3.006 -0.41803773 0.00351263 0.00422602 0.00001484 VJTU 3 Mu3.0057 In3.006 -0.41615266 -0.00118254 0.00024424 -0.00000029 VJTU 3 Mu3.0058 In3.006 -0.41580586 0.00187628 0.00283806 0.00000532 VJTU 3 Mu3.0059 In3.006 -0.41336175 0.00412956 0.00329598 0.00001361 VJTU 3 Mu3.0060 In3.006 -0.41241219 -0.00257840 -0.00397247 0.00001024 VJTU 3 Mu3.0061 In3.006 -0.41207338 -0.00195580 -0.00257296 0.00000503 VJTU 3 Mu3.0062 In3.006 -0.40953248 0.00344739 0.00315616 0.00001088 VJTU 3 Mu3.0063 In3.006 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0.00004144 VJTU 3 Mu3.0092 In3.006 -0.37371212 0.00129039 0.00161230 0.00000208 VJTU 3 Mu3.0093 In3.006 -0.37241569 -0.00465738 -0.00558833 0.00002603 VJTU 3 Mu3.0094 In3.006 -0.37152982 -0.00207402 -0.00259672 0.00000539 VJTU 3 Mu3.0095 In3.006 -0.37037875 -0.00084119 -0.00066530 0.00000056 VJTU 3 Mu3.0096 In3.006 -0.36987364 0.00320445 0.00377176 0.00001209 VJTU 3 Mu3.0097 In3.006 -0.36825515 -0.00518744 -0.00629647 0.00003266 VJTU 3 Mu3.0098 In3.006 -0.36742309 -0.00130152 -0.00184490 0.00000240 VJTU 3 Mu3.0099 In3.006 -0.36680756 0.00328780 0.00442146 0.00001454 VJTU 3 Mu3.0100 In3.006 -0.36623932 0.00523375 0.00635543 0.00003326 VJTU 3 Mu3.0101 In3.006 -0.36437494 0.00111332 0.00118877 0.00000132 VJTU 3 Mu3.0102 In3.006 -0.36312470 -0.00066572 -0.00102114 0.00000068 VJTU 3 Mu3.0103 In3.006 -0.36299692 0.00720830 0.00855067 0.00006164 VJTU 3 Mu3.0104 In3.006 -0.36165987 -0.00337016 -0.00408826 0.00001378 VJTU 3 Mu3.0105 In3.006 -0.36130786 0.00063135 0.00045761 0.00000029 VJTU 3 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Mu3.0010 In3.007 -0.58862932 -0.00004545 -0.00007821 0.00000000 VJTU 3 Mu3.0011 In3.007 -0.57117602 -0.00015384 -0.00015040 0.00000002 VJTU 3 Mu3.0012 In3.007 -0.56824074 -0.00014748 -0.00017618 0.00000003 VJTU 3 Mu3.0013 In3.007 -0.56468587 -0.00073432 -0.00089540 0.00000066 VJTU 3 Mu3.0014 In3.007 -0.54403215 -0.00074187 -0.00091249 0.00000068 VJTU 3 Mu3.0015 In3.007 -0.53179890 -0.00022530 -0.00019592 0.00000004 VJTU 3 Mu3.0016 In3.007 -0.52733036 -0.00039154 -0.00058911 0.00000023 VJTU 3 Mu3.0017 In3.007 -0.51719402 -0.00143097 -0.00170492 0.00000244 VJTU 3 Mu3.0018 In3.007 -0.51481729 -0.00227216 -0.00276347 0.00000628 VJTU 3 Mu3.0019 In3.007 -0.50981603 -0.00507234 -0.00615131 0.00003120 VJTU 3 Mu3.0020 In3.007 -0.50648956 0.00660334 0.00767891 0.00005071 VJTU 3 Mu3.0021 In3.007 -0.50626703 0.00762700 0.00907823 0.00006924 VJTU 3 Mu3.0022 In3.007 -0.50567988 -0.00749015 -0.00909182 0.00006810 VJTU 3 Mu3.0023 In3.007 -0.50203079 0.00158967 0.00178873 0.00000284 VJTU 3 Mu3.0024 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0.00000000 VJTIM 1 Mu1.0005 In1.008 In1.006 -0.17679100 -0.00002419 -0.00001197 0.00000000 VJTIM 1 Mu1.0006 In1.008 In1.006 -0.16600110 0.00006544 0.00005300 0.00000000 VJTIM 1 Mu1.0007 In1.008 In1.006 -0.16220687 0.00012052 0.00010063 0.00000001 VJTIM 1 Mu1.0008 In1.008 In1.006 -0.15475651 -0.00005214 -0.00004813 0.00000000 VJTIM 1 Mu1.0001 In1.008 In1.007 -0.30545011 0.00010302 0.00006673 0.00000001 VJTIM 1 Mu1.0002 In1.008 In1.007 -0.28891273 0.00011065 0.00017177 0.00000002 VJTIM 1 Mu1.0003 In1.008 In1.007 -0.25455770 -0.00012040 -0.00015510 0.00000002 VJTIM 1 Mu1.0004 In1.008 In1.007 -0.24185516 -0.00016800 -0.00018919 0.00000003 VJTIM 1 Mu1.0005 In1.008 In1.007 -0.23498648 0.00001965 -0.00003487 0.00000000 VJTIM 1 Mu1.0006 In1.008 In1.007 -0.22419658 -0.00042321 -0.00044958 0.00000019 VJTIM 1 Mu1.0007 In1.008 In1.007 -0.22040235 -0.00019857 -0.00026145 0.00000005 VJTIM 1 Mu1.0008 In1.008 In1.007 -0.21295199 0.00005513 0.00012125 0.00000001 VJTIM 1 Mu1.0001 In1.009 In1.005 0.29081271 -0.00021296 0.00021457 -0.00000005 VJTIM 1 Mu1.0001 In1.009 In1.006 -0.27599386 0.00027864 0.00033262 0.00000009 VJTIM 1 Mu1.0002 In1.009 In1.006 -0.25945647 -0.00065376 -0.00069998 0.00000046 VJTIM 1 Mu1.0003 In1.009 In1.006 -0.22510145 0.00154859 0.00146922 0.00000228 VJTIM 1 Mu1.0004 In1.009 In1.006 -0.21239891 0.00015673 -0.00010831 -0.00000002 VJTIM 1 Mu1.0005 In1.009 In1.006 -0.20553023 0.00000760 -0.00009922 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.006 -0.19474032 -0.00051118 -0.00050698 0.00000026 VJTIM 1 Mu1.0007 In1.009 In1.006 -0.19094610 -0.00141893 -0.00124020 0.00000176 VJTIM 1 Mu1.0008 In1.009 In1.006 -0.18349574 0.00153062 0.00120843 0.00000185 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.33418934 0.00025396 0.00032734 0.00000008 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.31765195 -0.00065806 -0.00065650 0.00000043 VJTIM 1 Mu1.0003 In1.009 In1.007 -0.28329693 -0.00006750 0.00003565 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 -0.27059439 -0.00141417 -0.00081040 0.00000115 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0.00022399 -0.00021067 -0.00000005 VJTIM 1 Mu1.0002 In1.010 In1.004 0.27620252 -0.00032975 0.00029617 -0.00000010 VJTIM 1 Mu1.0001 In1.010 In1.005 0.24244996 -0.00029446 0.00026878 -0.00000008 VJTIM 1 Mu1.0002 In1.010 In1.005 0.25898735 0.00053926 -0.00054933 -0.00000030 VJTIM 1 Mu1.0003 In1.010 In1.005 0.29334237 0.00001335 -0.00002599 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.32435661 0.00052998 0.00058260 0.00000031 VJTIM 1 Mu1.0002 In1.010 In1.006 -0.30781922 -0.00098804 -0.00102559 0.00000101 VJTIM 1 Mu1.0003 In1.010 In1.006 -0.27346420 -0.00072387 -0.00078971 0.00000057 VJTIM 1 Mu1.0004 In1.010 In1.006 -0.26076166 0.00139740 0.00079330 0.00000111 VJTIM 1 Mu1.0005 In1.010 In1.006 -0.25389298 0.00050135 0.00036037 0.00000018 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.24310308 0.00138288 0.00111723 0.00000154 VJTIM 1 Mu1.0007 In1.010 In1.006 -0.23930885 0.00009320 0.00013396 0.00000001 VJTIM 1 Mu1.0008 In1.010 In1.006 -0.23185849 -0.00007329 -0.00030145 0.00000002 VJTIM 1 Mu1.0001 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0.00009127 0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.40382127 0.00004637 0.00003820 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.20589794 0.00037066 -0.00031642 -0.00000012 VJTIM 1 Mu1.0002 In2.006 In2.002 0.22243532 -0.00072498 0.00067019 -0.00000049 VJTIM 1 Mu1.0003 In2.006 In2.002 0.25679035 0.00001500 -0.00001416 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.002 0.26949289 -0.00005398 0.00006192 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.002 0.27636157 0.00010794 -0.00011543 -0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.002 0.28715147 0.00021516 -0.00023124 -0.00000005 VJTIM 1 Mu1.0007 In2.006 In2.002 0.29094570 -0.00019606 0.00020943 -0.00000004 VJTIM 1 Mu1.0008 In2.006 In2.002 0.29839606 -0.00001340 0.00001894 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.42000274 -0.00072356 -0.00076635 0.00000055 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.40346535 0.00193206 0.00205282 0.00000397 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.36911033 -0.00008699 -0.00009549 0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.003 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In3.005 -0.45837159 -0.00017626 -0.00019174 0.00000003 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.42401657 -0.00053419 -0.00063288 0.00000034 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.41131403 -0.00073688 -0.00049849 0.00000037 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.40444534 -0.00067012 -0.00041100 0.00000028 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.39365544 0.00130940 0.00113438 0.00000149 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.38986121 -0.00022270 -0.00016760 0.00000004 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.38241086 0.00005886 -0.00007041 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41628305 -0.00000927 -0.00005669 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.39974566 -0.00000668 -0.00002933 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.36539064 -0.00020828 -0.00026649 0.00000006 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.35268810 0.00005014 0.00008973 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.34581942 0.00003114 0.00007445 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.33502951 0.00011497 0.00012912 0.00000001 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.33123529 0.00014190 0.00017793 0.00000003 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.32378493 -0.00014343 -0.00019189 0.00000003 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.50363762 -0.00015482 -0.00010959 0.00000002 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.48710023 -0.00019684 -0.00016114 0.00000003 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.45274521 -0.00367131 -0.00469173 0.00001722 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.44004267 0.00040525 0.00087009 0.00000035 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.43317398 0.00028438 0.00044786 0.00000013 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.42238408 0.00189420 0.00255341 0.00000484 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.41858985 0.00263091 0.00326298 0.00000858 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.41113950 -0.00272578 -0.00333549 0.00000909 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51274406 -0.00017266 -0.00014455 0.00000002 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.49620667 0.00013378 0.00021606 0.00000003 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.46185164 0.00337150 0.00437576 0.00001475 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.44914910 -0.00184153 -0.00207969 0.00000383 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.44228042 -0.00098330 -0.00114317 0.00000112 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.43149052 -0.00272969 -0.00346476 0.00000946 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.42769629 -0.00300339 -0.00386675 0.00001161 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.42024593 0.00289677 0.00373380 0.00001082 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.48882708 0.00010108 0.00013019 0.00000001 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47228969 -0.00181830 -0.00188094 0.00000342 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.43793467 -0.00013550 -0.00015459 0.00000002 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.42523213 -0.00015328 -0.00014831 0.00000002 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.41836345 -0.00025456 -0.00026883 0.00000007 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.40757354 -0.00004635 -0.00004269 0.00000000 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.40377932 -0.00017113 -0.00020173 0.00000003 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.39632896 0.00012619 0.00017361 0.00000002 VJTIM 2 Mu2.0001 In2.002 In1.009 0.27378771 0.00017376 -0.00015738 -0.00000003 VJTIM 2 Mu2.0002 In2.002 In1.009 0.28511842 -0.00012249 0.00005744 -0.00000001 VJTIM 2 Mu2.0003 In2.002 In1.009 0.29198675 -0.00034392 0.00043438 -0.00000015 VJTIM 2 Mu2.0004 In2.002 In1.009 0.29804780 0.00003008 -0.00007434 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.010 0.22542496 0.00002781 -0.00000490 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.010 0.23675567 0.00022167 -0.00036677 -0.00000008 VJTIM 2 Mu2.0003 In2.002 In1.010 0.24362400 -0.00033363 0.00046688 -0.00000016 VJTIM 2 Mu2.0004 In2.002 In1.010 0.24968505 -0.00026595 0.00022763 -0.00000006 VJTIM 2 Mu2.0005 In2.002 In1.010 0.25710138 -0.00027513 0.00034955 -0.00000010 VJTIM 2 Mu2.0006 In2.002 In1.010 0.26287833 -0.00032457 0.00033171 -0.00000011 VJTIM 2 Mu2.0007 In2.002 In1.010 0.28508217 -0.00003738 0.00000872 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.17827210 -0.00071037 -0.00053196 0.00000038 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.16694139 -0.00086113 -0.00067134 0.00000058 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.16007306 -0.00069344 -0.00053625 0.00000037 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.15401201 0.00135241 0.00108369 0.00000147 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.14659568 -0.00007309 -0.00005430 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.14081873 -0.00060356 -0.00040515 0.00000024 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.11861489 0.00111069 0.00068058 0.00000076 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.10190611 0.00107370 0.00058965 0.00000063 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.09532698 -0.00020657 -0.00009568 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.08987263 -0.00189248 -0.00098878 0.00000187 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.08804273 -0.00022539 -0.00012522 0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.07568189 -0.00152025 -0.00066062 0.00000100 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.23646758 0.00004871 0.00003039 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.22513687 0.00174663 0.00152782 0.00000267 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.21826854 0.00001504 0.00033583 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.21220749 -0.00196433 -0.00193640 0.00000380 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.20479116 -0.00092146 -0.00062370 0.00000057 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.19901421 -0.00272306 -0.00260824 0.00000710 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.17681037 -0.00037997 -0.00032449 0.00000012 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.16010159 -0.00212753 -0.00149441 0.00000318 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.15352246 0.00361766 0.00240249 0.00000869 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.14806811 0.00230698 0.00211871 0.00000489 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.14623821 -0.00147763 -0.00082224 0.00000121 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.13387737 -0.00376515 -0.00281406 0.00001060 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.32337374 0.00014044 0.00010397 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.31204303 0.00018030 0.00016469 0.00000003 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.30517470 0.00022795 0.00020237 0.00000005 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.29911365 -0.00020144 -0.00030492 0.00000006 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.29169732 0.00006378 0.00005480 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.28592037 0.00027209 0.00026741 0.00000007 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.26371653 0.00012497 0.00015605 0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.24700775 0.00006346 0.00005470 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.24042862 -0.00014816 -0.00013354 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.23497427 0.00013119 0.00018834 0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.23314437 0.00006153 0.00007123 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.22078353 0.00037748 0.00043841 0.00000017 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.35211297 0.00044746 0.00030348 0.00000014 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.34078226 0.00055117 0.00101349 0.00000056 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.33391393 0.00102618 0.00096258 0.00000099 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.32785287 -0.00134278 -0.00128885 0.00000173 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.32043654 0.00049599 0.00032522 0.00000016 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.31465959 -0.00145343 -0.00152012 0.00000221 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.29245576 -0.00101287 -0.00093729 0.00000095 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.27574698 0.00043170 -0.00009187 -0.00000004 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.26916785 0.00134190 0.00197651 0.00000265 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.26371350 0.00392816 0.00368542 0.00001448 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.26188359 0.00124717 0.00092133 0.00000115 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.24952275 -0.00363201 -0.00358917 0.00001304 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.40047572 0.00039046 0.00035151 0.00000014 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.38914501 -0.00101109 -0.00056702 0.00000057 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.38227668 0.00135478 0.00089918 0.00000122 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.37621563 0.00099048 0.00120369 0.00000119 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.36879930 0.00169870 0.00126097 0.00000214 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.36302235 0.00127552 0.00152151 0.00000194 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.34081851 0.00022206 0.00025860 0.00000006 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.32410973 0.00175218 0.00110407 0.00000193 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.31753060 -0.00321344 -0.00231201 0.00000743 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.31207625 0.00036962 -0.00053405 -0.00000020 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.31024635 0.00300123 0.00226962 0.00000681 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.29788551 0.00079195 0.00122188 0.00000097 VJTIM 2 Mu2.0001 In2.004 In1.004 0.29634447 0.00024409 -0.00027649 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.005 0.27912929 0.00025563 -0.00029651 -0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.005 0.29046000 0.00016983 -0.00019033 -0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.005 0.29732833 -0.00024416 0.00025673 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.28767728 0.00104405 0.00108929 0.00000114 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.27634657 0.00061614 0.00060711 0.00000037 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.26947824 0.00027651 0.00025736 0.00000007 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.26341718 -0.00135085 -0.00143455 0.00000194 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.25600086 -0.00009296 -0.00009251 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.25022391 0.00003656 0.00000431 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.22802007 0.00123613 0.00118391 0.00000146 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.21131129 0.00114705 0.00103956 0.00000119 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.20473216 -0.00029559 -0.00023331 0.00000007 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.19927781 -0.00148555 -0.00135122 0.00000201 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.19744791 0.00024957 0.00022797 0.00000006 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.18508707 -0.00117614 -0.00097125 0.00000114 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.34587276 -0.00099143 -0.00110256 0.00000109 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.33454205 -0.00124264 -0.00117356 0.00000146 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.32767372 0.00017080 0.00008276 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.32161267 0.00241376 0.00277878 0.00000671 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.31419634 0.00111421 0.00106244 0.00000118 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.30841939 0.00212412 0.00250495 0.00000532 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.28621555 -0.00054070 -0.00060125 0.00000033 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.26950677 -0.00126474 -0.00106127 0.00000134 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.26292764 0.00338987 0.00299618 0.00001016 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.25747329 0.00253226 0.00305604 0.00000774 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.25564339 -0.00092563 -0.00061512 0.00000057 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.24328255 -0.00380397 -0.00405036 0.00001541 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.43277892 -0.00020403 -0.00021687 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.42144821 -0.00009241 -0.00009261 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.41457988 -0.00002583 -0.00000431 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.40851882 0.00042469 0.00047887 0.00000020 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.40110249 -0.00000240 0.00000639 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.39532555 -0.00012911 -0.00009784 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.37312171 -0.00023022 -0.00021874 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.35641293 -0.00016794 -0.00016563 0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.34983380 -0.00012485 -0.00012615 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.34437945 0.00000687 0.00001850 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.34254955 -0.00008773 -0.00010679 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.33018871 0.00034650 0.00037931 0.00000013 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.46151814 -0.00016454 -0.00016142 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.45018744 -0.00023642 -0.00043700 0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.44331911 -0.00029399 -0.00020523 0.00000006 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43725805 0.00112085 0.00116419 0.00000130 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.42984172 -0.00008923 0.00009720 -0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.42406477 0.00135421 0.00135971 0.00000184 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.40186093 -0.00085334 -0.00081722 0.00000070 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38515216 0.00019876 -0.00027719 -0.00000006 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.37857302 0.00149375 0.00219208 0.00000327 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.37311868 0.00350186 0.00342001 0.00001198 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.37128877 0.00048714 0.00017697 0.00000009 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.35892793 -0.00349508 -0.00371085 0.00001297 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.50988090 -0.00024779 -0.00022283 0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.49855019 0.00083376 0.00052261 0.00000044 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.49168186 -0.00033856 -0.00007094 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.48562080 0.00008788 -0.00002189 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.47820447 -0.00071530 -0.00031820 0.00000023 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.47242752 0.00019310 -0.00005770 -0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.45022369 0.00028778 0.00033277 0.00000010 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.43351491 0.00140440 0.00077844 0.00000109 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.42693578 -0.00285186 -0.00198678 0.00000567 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.42148143 0.00005042 -0.00081822 -0.00000004 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.41965152 0.00191257 0.00122030 0.00000233 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.40729068 0.00098087 0.00144841 0.00000142 VJTIM 2 Mu2.0001 In2.005 In1.004 0.24938976 -0.00039737 0.00038306 -0.00000015 VJTIM 2 Mu2.0002 In2.005 In1.004 0.26072047 -0.00026017 0.00026847 -0.00000007 VJTIM 2 Mu2.0003 In2.005 In1.004 0.26758880 0.00016859 -0.00016072 -0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.004 0.27364985 0.00113893 -0.00119700 -0.00000136 VJTIM 2 Mu2.0005 In2.005 In1.004 0.28106618 0.00021886 -0.00023387 -0.00000005 VJTIM 2 Mu2.0006 In2.005 In1.004 0.28684313 0.00041164 -0.00043955 -0.00000018 VJTIM 2 Mu2.0001 In2.005 In1.005 0.23217458 -0.00038245 0.00038932 -0.00000015 VJTIM 2 Mu2.0002 In2.005 In1.005 0.24350529 -0.00055484 0.00056219 -0.00000031 VJTIM 2 Mu2.0003 In2.005 In1.005 0.25037362 0.00024517 -0.00020747 -0.00000005 VJTIM 2 Mu2.0004 In2.005 In1.005 0.25643468 0.00122470 -0.00131298 -0.00000161 VJTIM 2 Mu2.0005 In2.005 In1.005 0.26385101 0.00044684 -0.00048841 -0.00000022 VJTIM 2 Mu2.0006 In2.005 In1.005 0.26962795 0.00130507 -0.00142785 -0.00000186 VJTIM 2 Mu2.0007 In2.005 In1.005 0.29183179 -0.00002037 -0.00001256 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.33463199 -0.00179559 -0.00183834 0.00000330 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.32330128 -0.00114346 -0.00116809 0.00000134 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.31643295 -0.00057435 -0.00060180 0.00000035 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.31037189 0.00238191 0.00252329 0.00000601 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.30295556 0.00013838 0.00012201 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.29717862 -0.00040845 -0.00039125 0.00000016 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.27497478 0.00084728 0.00081862 0.00000069 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.25826600 0.00045765 0.00043822 0.00000020 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.25168687 0.00004510 0.00004410 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.24623252 -0.00052455 -0.00051364 0.00000027 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.24440262 -0.00042662 -0.00044134 0.00000019 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.23204178 -0.00054101 -0.00049192 0.00000027 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.39282747 0.00145624 0.00150186 0.00000219 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.38149676 0.00267792 0.00266500 0.00000714 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.37462843 -0.00035836 0.00007381 -0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.36856738 -0.00420409 -0.00472171 0.00001985 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.36115105 -0.00206590 -0.00186612 0.00000386 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.35537410 -0.00426140 -0.00491677 0.00002095 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.33317026 -0.00045174 -0.00049008 0.00000022 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.31646148 -0.00013068 -0.00013538 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.30988235 0.00150941 0.00143329 0.00000216 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.30442800 0.00094664 0.00115586 0.00000109 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.30259810 -0.00090840 -0.00080626 0.00000073 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.29023726 -0.00113035 -0.00126203 0.00000143 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.47973363 0.00024494 0.00024346 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.46840292 -0.00003661 -0.00003967 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.46153459 -0.00015385 -0.00014473 0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.45547353 -0.00030897 -0.00037267 0.00000012 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.44805720 -0.00005158 -0.00002605 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.44228026 -0.00005841 0.00002248 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.42007642 -0.00023773 -0.00021635 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.40336764 -0.00011549 -0.00010249 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.39678851 -0.00013485 -0.00013150 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.39133416 -0.00000926 -0.00001513 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.38950426 0.00021156 0.00023746 0.00000005 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.37714342 0.00017735 0.00018593 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.50847285 0.00039080 0.00028162 0.00000011 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.49714215 0.00038282 0.00098091 0.00000038 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.49027382 0.00085879 0.00068464 0.00000059 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.48421276 -0.00282067 -0.00285180 0.00000804 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.47679643 0.00018580 -0.00019213 -0.00000004 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.47101948 -0.00321408 -0.00334681 0.00001076 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.44881564 -0.00056108 -0.00053664 0.00000030 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.43210687 0.00022450 0.00001786 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.42552773 0.00103522 0.00122000 0.00000126 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.42007338 0.00138539 0.00136973 0.00000190 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.41824348 -0.00004284 -0.00020455 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.40588264 -0.00124834 -0.00130855 0.00000163 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.55683561 0.00030015 0.00025886 0.00000008 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.54550490 -0.00187897 -0.00120047 0.00000226 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.53863657 0.00083139 0.00012564 0.00000010 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.53257551 0.00006954 0.00029393 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.52515918 0.00115304 0.00035784 0.00000041 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.51938223 0.00031185 0.00068363 0.00000021 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.49717839 0.00024306 0.00024637 0.00000006 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.48046962 0.00028897 0.00011555 0.00000003 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.47389048 -0.00110466 -0.00084595 0.00000093 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.46843614 -0.00027365 -0.00051185 0.00000014 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.46660623 0.00053202 0.00013344 0.00000007 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.45424539 0.00053023 0.00064000 0.00000034 VJTIM 2 Mu2.0001 In2.006 In1.004 0.21630123 -0.00042951 0.00039256 -0.00000017 VJTIM 2 Mu2.0002 In2.006 In1.004 0.22763194 0.00009670 -0.00009380 -0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.004 0.23450027 0.00042581 -0.00039833 -0.00000017 VJTIM 2 Mu2.0004 In2.006 In1.004 0.24056133 0.00076624 -0.00073958 -0.00000057 VJTIM 2 Mu2.0005 In2.006 In1.004 0.24797766 0.00035185 -0.00035249 -0.00000012 VJTIM 2 Mu2.0006 In2.006 In1.004 0.25375461 0.00049909 -0.00050139 -0.00000025 VJTIM 2 Mu2.0007 In2.006 In1.004 0.27595845 -0.00009959 0.00010230 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.004 0.29266722 0.00009349 -0.00009797 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.004 0.29924636 0.00017523 -0.00018597 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.005 0.19908606 -0.00018197 0.00015311 -0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.005 0.21041676 0.00003898 -0.00003783 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.21728509 0.00008508 -0.00008144 -0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.005 0.22334615 0.00022142 -0.00018772 -0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.005 0.23076248 -0.00002788 0.00002928 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.005 0.23653943 -0.00000555 0.00001097 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.005 0.25874327 0.00002032 -0.00001951 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.005 0.27545204 -0.00005325 0.00005366 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.28203118 -0.00006513 0.00007008 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.005 0.28748553 0.00002119 -0.00001886 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.005 0.28931543 -0.00038392 0.00040597 -0.00000016 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.36772051 -0.00062966 -0.00070805 0.00000045 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.35638981 0.00012767 0.00016281 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.34952148 0.00065546 0.00072537 0.00000048 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.34346042 0.00133171 0.00145577 0.00000194 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.33604409 0.00087121 0.00096766 0.00000084 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.33026714 0.00110416 0.00117550 0.00000130 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.30806330 -0.00017945 -0.00019858 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.29135453 0.00022944 0.00026472 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.28477539 0.00015592 0.00018951 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.27932105 0.00021873 0.00021886 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.27749114 0.00074796 0.00083201 0.00000062 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.26513030 -0.00017184 -0.00016948 0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.42591600 0.00143607 0.00150566 0.00000216 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.41458529 0.00018397 0.00018378 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.40771696 0.00001307 -0.00006592 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.40165590 -0.00080323 -0.00084032 0.00000067 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.39423957 0.00009117 0.00005234 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.38846262 0.00000923 0.00003837 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.36625878 0.00010908 0.00010928 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.34955001 0.00018217 0.00020022 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.34297087 -0.00006725 -0.00005230 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.33751653 -0.00005640 -0.00006126 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.33568662 0.00079319 0.00089689 0.00000071 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.32332578 -0.00005770 -0.00006313 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.51282215 0.00023500 0.00025214 0.00000006 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.50149145 -0.00002523 -0.00005430 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.49462312 -0.00030339 -0.00029559 0.00000009 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.48856206 -0.00048135 -0.00051724 0.00000025 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.48114573 -0.00019128 -0.00022713 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.47536878 -0.00033766 -0.00037254 0.00000013 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.45316494 0.00008723 0.00009795 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.43645617 -0.00006969 -0.00008585 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.42987703 -0.00015584 -0.00018162 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.42442269 -0.00008857 -0.00010453 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.42259278 -0.00028876 -0.00033038 0.00000010 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.41023194 0.00009719 0.00011422 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.54156138 -0.00005677 -0.00002121 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.53023067 -0.00005153 -0.00009998 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.52336234 -0.00011952 -0.00009536 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.51730129 0.00020374 0.00020801 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.50988496 -0.00003496 0.00001744 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.50410801 0.00025814 0.00026820 0.00000007 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.48190417 -0.00003590 -0.00002771 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.46519539 -0.00003530 -0.00003094 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.45861626 -0.00007271 -0.00006748 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.45316191 0.00000287 0.00000190 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.45133201 0.00003469 0.00002884 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.43897117 0.00003905 0.00004042 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.58992413 0.00040823 0.00035646 0.00000015 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.57859342 0.00027647 0.00018039 0.00000005 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.57172509 -0.00013910 -0.00010443 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.56566404 -0.00036456 -0.00040039 0.00000015 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.55824771 -0.00018082 -0.00009855 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.55247076 -0.00017659 -0.00023488 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.53026692 0.00002120 0.00001407 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.51355815 0.00006003 0.00005570 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.50697901 0.00001881 0.00002550 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50152466 -0.00000435 -0.00000968 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.49969476 0.00020185 0.00023539 0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.48733392 -0.00002943 -0.00002714 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.39660185 -0.00018392 -0.00024847 0.00000005 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.38527115 -0.00003711 -0.00005603 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.37840282 -0.00003723 -0.00006665 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.37234176 -0.00001251 -0.00002591 0.00000000 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.36492543 -0.00003338 -0.00004735 0.00000000 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.35914848 -0.00021396 -0.00025764 0.00000006 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.33694464 -0.00040298 -0.00052376 0.00000021 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.32023587 -0.00020996 -0.00028617 0.00000006 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.31365673 -0.00016772 -0.00020323 0.00000003 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.30820239 0.00025313 0.00032824 0.00000008 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.30637248 0.00006915 0.00008082 0.00000001 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.29401164 0.00030896 0.00039786 0.00000012 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.48395642 0.00022339 0.00022917 0.00000005 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.47262571 0.00036954 0.00044347 0.00000016 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.46575738 -0.00004188 -0.00012051 0.00000001 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.45969633 -0.00095441 -0.00102864 0.00000098 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.45228000 -0.00015473 -0.00023854 0.00000004 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.44650305 -0.00131777 -0.00136502 0.00000180 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.42429921 0.00051204 0.00065641 0.00000034 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.40759043 -0.00067436 -0.00077806 0.00000052 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.40101130 -0.00112002 -0.00160523 0.00000180 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.39555695 -0.00114378 -0.00134790 0.00000154 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.39372705 0.00001860 0.00013002 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.38136621 0.00101377 0.00124272 0.00000126 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.49306286 -0.00048578 -0.00047622 0.00000023 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.48173215 -0.00020469 -0.00032526 0.00000007 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.47486382 0.00010141 0.00007220 0.00000001 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.46880277 0.00111247 0.00132381 0.00000147 VJTIM 2 Mu2.0005 In4.002 In3.006 -0.46138644 0.00014481 0.00016060 0.00000002 VJTIM 2 Mu2.0006 In4.002 In3.006 -0.45560949 0.00129241 0.00151125 0.00000195 VJTIM 2 Mu2.0007 In4.002 In3.006 -0.43340565 -0.00037343 -0.00048279 0.00000018 VJTIM 2 Mu2.0008 In4.002 In3.006 -0.41669687 -0.00003871 -0.00003353 0.00000000 VJTIM 2 Mu2.0009 In4.002 In3.006 -0.41011774 0.00128220 0.00161619 0.00000207 VJTIM 2 Mu2.0010 In4.002 In3.006 -0.40466339 0.00128443 0.00168601 0.00000217 VJTIM 2 Mu2.0011 In4.002 In3.006 -0.40283349 -0.00019926 -0.00020954 0.00000004 VJTIM 2 Mu2.0012 In4.002 In3.006 -0.39047265 -0.00119399 -0.00157497 0.00000188 VJTIM 2 Mu2.0001 In4.002 In3.007 -0.52179150 -0.00080604 -0.00084308 0.00000068 VJTIM 2 Mu2.0002 In4.002 In3.007 -0.51046079 -0.00040842 -0.00049582 0.00000020 VJTIM 2 Mu2.0003 In4.002 In3.007 -0.50359246 -0.00034681 -0.00042376 0.00000015 VJTIM 2 Mu2.0004 In4.002 In3.007 -0.49753141 0.00058549 0.00065872 0.00000039 VJTIM 2 Mu2.0005 In4.002 In3.007 -0.49011508 -0.00013410 -0.00013586 0.00000002 VJTIM 2 Mu2.0006 In4.002 In3.007 -0.48433813 -0.00083461 -0.00080512 0.00000067 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.46213429 -0.00108380 -0.00141876 0.00000154 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.44542551 -0.00041764 -0.00058673 0.00000025 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.43884638 -0.00024196 -0.00026713 0.00000006 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.43339203 0.00070127 0.00076944 0.00000054 VJTIM 2 Mu2.0011 In4.002 In3.007 -0.43156213 0.00011977 0.00012481 0.00000001 VJTIM 2 Mu2.0012 In4.002 In3.007 -0.41920129 0.00059673 0.00067170 0.00000040 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.40715551 -0.00000682 -0.00001914 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.39582480 0.00002007 0.00002232 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.38895647 -0.00000309 0.00000492 0.00000000 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.38289542 -0.00026666 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In3.005 -0.46283366 0.00009321 0.00006788 0.00000001 VJTIM 2 Mu2.0006 In4.003 In3.005 -0.45705671 0.00036542 0.00024368 0.00000009 VJTIM 2 Mu2.0007 In4.003 In3.005 -0.43485287 0.00166125 0.00200032 0.00000332 VJTIM 2 Mu2.0008 In4.003 In3.005 -0.41814409 -0.00019958 0.00013214 -0.00000003 VJTIM 2 Mu2.0009 In4.003 In3.005 -0.41156496 -0.00429208 -0.00592723 0.00002544 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.40611061 -0.00609987 -0.00693421 0.00004230 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.40428071 -0.00042485 -0.00005749 0.00000002 VJTIM 2 Mu2.0012 In4.003 In3.005 -0.39191987 0.00732242 0.00878387 0.00006432 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.50361652 -0.00033199 -0.00033050 0.00000011 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.49228581 0.00045354 0.00042650 0.00000019 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.48541748 0.00047132 0.00044860 0.00000021 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.47935642 -0.00015299 -0.00003934 0.00000001 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.47194009 0.00008465 0.00007092 0.00000001 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0.00047141 0.00040470 0.00000019 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.47268795 -0.00368510 -0.00466645 0.00001720 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.45597917 -0.00262668 -0.00327196 0.00000859 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.44940004 0.00000197 -0.00001473 0.00000000 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.44394569 0.00380280 0.00445061 0.00001692 VJTIM 2 Mu2.0011 In4.003 In3.007 -0.44211578 0.00054166 0.00062010 0.00000034 VJTIM 2 Mu2.0012 In4.003 In3.007 -0.42975495 0.00354792 0.00429768 0.00001525 VJTIM 3 Mu3.0001 In3.004 In1.004 0.29448716 0.00016785 -0.00017013 -0.00000003 VJTIM 3 Mu3.0001 In3.004 In1.005 0.27727198 -0.00005080 0.00005445 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.006 -0.28953459 -0.00000823 -0.00000669 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.006 -0.25744509 -0.00006177 -0.00000312 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.006 -0.19700011 -0.00009952 -0.00007260 0.00000001 VJTIM 3 Mu3.0004 In3.004 In1.006 -0.17942452 -0.00037513 -0.00031004 0.00000012 VJTIM 3 Mu3.0005 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0.00000019 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.21391571 -0.00105923 -0.00084244 0.00000089 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.20374366 -0.00159726 -0.00162416 0.00000259 VJTIM 3 Mu3.0007 In3.004 In1.007 -0.19207400 0.00080391 0.00075293 0.00000061 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.18971366 0.00109752 0.00096636 0.00000106 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.18074330 -0.00117528 -0.00108336 0.00000127 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.17622311 0.00070887 0.00051051 0.00000036 VJTIM 3 Mu3.0011 In3.004 In1.007 -0.17165173 -0.00277081 -0.00244583 0.00000678 VJTIM 3 Mu3.0012 In3.004 In1.007 -0.15990682 -0.00073352 -0.00044076 0.00000032 VJTIM 3 Mu3.0013 In3.004 In1.007 -0.14760024 -0.00017544 -0.00015981 0.00000003 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.43463623 -0.00005643 -0.00007054 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.40254673 0.00000853 -0.00001099 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.34210175 -0.00006844 -0.00006079 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.008 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VJTIM 3 Mu3.0004 In3.004 In1.009 -0.35326539 -0.00047006 -0.00054688 0.00000026 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.32956109 0.00003436 -0.00025476 -0.00000001 VJTIM 3 Mu3.0006 In3.004 In1.009 -0.31938904 -0.00064233 -0.00069776 0.00000045 VJTIM 3 Mu3.0007 In3.004 In1.009 -0.30771939 -0.00000531 -0.00002179 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.009 -0.30535904 0.00058172 0.00074350 0.00000043 VJTIM 3 Mu3.0009 In3.004 In1.009 -0.29638868 -0.00073797 -0.00082470 0.00000061 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.29186850 -0.00031847 -0.00020855 0.00000007 VJTIM 3 Mu3.0011 In3.004 In1.009 -0.28729712 -0.00131073 -0.00138470 0.00000181 VJTIM 3 Mu3.0012 In3.004 In1.009 -0.27555221 0.00046474 0.00027489 0.00000013 VJTIM 3 Mu3.0013 In3.004 In1.009 -0.26324563 -0.00012087 -0.00010888 0.00000001 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.51173821 -0.00002099 -0.00001588 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.010 -0.47964871 0.00007763 0.00008386 0.00000001 VJTIM 3 Mu3.0003 In3.004 In1.010 -0.41920373 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In3.005 In1.004 0.29966707 -0.00005485 0.00003636 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.005 0.18991741 0.00002435 -0.00001654 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.005 0.22200691 0.00007701 -0.00005847 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.005 0.28245189 0.00003941 -0.00003446 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.37688916 0.00000079 -0.00000801 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.34479966 -0.00004584 -0.00001659 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.28435468 0.00008488 0.00007242 0.00000001 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.26677909 0.00081107 0.00084526 0.00000069 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.24307480 0.00079040 0.00104977 0.00000083 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.23290274 0.00238383 0.00245251 0.00000585 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.22123309 -0.00120202 -0.00124760 0.00000150 VJTIM 3 Mu3.0008 In3.005 In1.006 -0.21887274 -0.00140558 -0.00131496 0.00000185 VJTIM 3 Mu3.0009 In3.005 In1.006 -0.20990238 0.00163545 0.00157088 0.00000257 VJTIM 3 Mu3.0010 In3.005 In1.006 -0.20538220 -0.00065179 -0.00069631 0.00000045 VJTIM 3 Mu3.0011 In3.005 In1.006 -0.20081082 0.00605042 0.00570700 0.00003453 VJTIM 3 Mu3.0012 In3.005 In1.006 -0.18906591 0.00053820 0.00055514 0.00000030 VJTIM 3 Mu3.0013 In3.005 In1.006 -0.17675933 0.00063119 0.00057306 0.00000036 VJTIM 3 Mu3.0001 In3.005 In1.007 -0.43508464 0.00055947 0.00055619 0.00000031 VJTIM 3 Mu3.0002 In3.005 In1.007 -0.40299514 -0.00011515 -0.00014217 0.00000002 VJTIM 3 Mu3.0003 In3.005 In1.007 -0.34255016 0.00007775 0.00005817 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.007 -0.32497457 0.00020995 0.00023138 0.00000005 VJTIM 3 Mu3.0005 In3.005 In1.007 -0.30127028 0.00001616 -0.00026222 0.00000000 VJTIM 3 Mu3.0006 In3.005 In1.007 -0.29109822 -0.00183582 -0.00206201 0.00000379 VJTIM 3 Mu3.0007 In3.005 In1.007 -0.27942857 -0.00113081 -0.00128055 0.00000145 VJTIM 3 Mu3.0008 In3.005 In1.007 -0.27706822 0.00188988 0.00090786 0.00000172 VJTIM 3 Mu3.0009 In3.005 In1.007 -0.26809786 0.00217640 0.00157090 0.00000342 VJTIM 3 Mu3.0010 In3.005 In1.007 -0.26357768 -0.00120397 -0.00119235 0.00000144 VJTIM 3 Mu3.0011 In3.005 In1.007 -0.25900630 -0.00408192 -0.00408792 0.00001669 VJTIM 3 Mu3.0012 In3.005 In1.007 -0.24726139 -0.00254683 -0.00219169 0.00000558 VJTIM 3 Mu3.0013 In3.005 In1.007 -0.23495481 0.00076210 0.00051838 0.00000040 VJTIM 3 Mu3.0001 In3.005 In1.008 -0.52199080 -0.00000810 -0.00000083 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.008 -0.48990130 -0.00005636 -0.00004316 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.008 -0.42945632 0.00004399 0.00002465 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.008 -0.41188073 -0.00018467 -0.00028190 0.00000005 VJTIM 3 Mu3.0005 In3.005 In1.008 -0.38817644 -0.00031063 -0.00034441 0.00000011 VJTIM 3 Mu3.0006 In3.005 In1.008 -0.37800438 -0.00028181 -0.00031944 0.00000009 VJTIM 3 Mu3.0007 In3.005 In1.008 -0.36633473 0.00055774 0.00066348 0.00000037 VJTIM 3 Mu3.0008 In3.005 In1.008 -0.36397438 -0.00001555 0.00000145 0.00000000 VJTIM 3 Mu3.0009 In3.005 In1.008 -0.35500402 -0.00004454 -0.00006612 0.00000000 VJTIM 3 Mu3.0010 In3.005 In1.008 -0.35048384 0.00042835 0.00051384 0.00000022 VJTIM 3 Mu3.0011 In3.005 In1.008 -0.34591246 -0.00140081 -0.00175700 0.00000246 VJTIM 3 Mu3.0012 In3.005 In1.008 -0.33416755 -0.00032126 -0.00039062 0.00000013 VJTIM 3 Mu3.0013 In3.005 In1.008 -0.32186097 -0.00026268 -0.00032928 0.00000009 VJTIM 3 Mu3.0001 In3.005 In1.009 -0.55073003 -0.00008802 -0.00009962 0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.009 -0.51864052 0.00000601 0.00000346 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.009 -0.45819554 0.00024285 0.00030055 0.00000007 VJTIM 3 Mu3.0004 In3.005 In1.009 -0.44061996 0.00058876 0.00061169 0.00000036 VJTIM 3 Mu3.0005 In3.005 In1.009 -0.41691566 -0.00021288 -0.00017758 0.00000004 VJTIM 3 Mu3.0006 In3.005 In1.009 -0.40674361 -0.00012966 -0.00019158 0.00000002 VJTIM 3 Mu3.0007 In3.005 In1.009 -0.39507395 0.00002388 0.00005121 0.00000000 VJTIM 3 Mu3.0008 In3.005 In1.009 -0.39271361 -0.00068789 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In1.010 -0.44107636 -0.00306185 -0.00181864 0.00000557 VJTIM 3 Mu3.0009 In3.005 In1.010 -0.43210600 -0.00226123 -0.00099819 0.00000226 VJTIM 3 Mu3.0010 In3.005 In1.010 -0.42758582 0.00166415 0.00151578 0.00000252 VJTIM 3 Mu3.0011 In3.005 In1.010 -0.42301444 0.00058984 0.00006204 0.00000004 VJTIM 3 Mu3.0012 In3.005 In1.010 -0.41126953 0.00174370 0.00098757 0.00000172 VJTIM 3 Mu3.0013 In3.005 In1.010 -0.39896295 -0.00024188 -0.00006688 0.00000002 VJTIM 3 Mu3.0001 In3.006 In1.004 0.19802615 0.00004722 -0.00004241 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.004 0.23011565 0.00003394 -0.00003032 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.004 0.29056063 0.00005856 -0.00005176 0.00000000 VJTIM 3 Mu3.0001 In3.006 In1.005 0.18081097 0.00003534 -0.00002789 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.005 0.21290048 -0.00002943 0.00001825 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.005 0.27334546 -0.00006778 0.00005654 0.00000000 VJTIM 3 Mu3.0004 In3.006 In1.005 0.29092104 0.00010887 -0.00010537 -0.00000001 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0.00102578 0.00000192 VJTIM 3 Mu3.0013 In3.007 In1.010 -0.43679802 -0.00002197 0.00004842 0.00000000 VJTIM 3 Mu3.0001 In4.002 In2.002 0.17857541 -0.00007560 0.00006250 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.002 0.21066491 0.00006260 -0.00005038 0.00000000 VJTIM 3 Mu3.0003 In4.002 In2.002 0.27110989 -0.00025841 0.00026352 -0.00000007 VJTIM 3 Mu3.0004 In4.002 In2.002 0.28868548 0.00064845 -0.00074490 -0.00000048 VJTIM 3 Mu3.0001 In4.002 In2.003 -0.44732527 -0.00040460 -0.00042167 0.00000017 VJTIM 3 Mu3.0002 In4.002 In2.003 -0.41523577 -0.00016984 -0.00019434 0.00000003 VJTIM 3 Mu3.0003 In4.002 In2.003 -0.35479079 0.00023588 0.00036701 0.00000009 VJTIM 3 Mu3.0004 In4.002 In2.003 -0.33721520 -0.00335663 -0.00365596 0.00001227 VJTIM 3 Mu3.0005 In4.002 In2.003 -0.31351090 -0.00008479 -0.00007293 0.00000001 VJTIM 3 Mu3.0006 In4.002 In2.003 -0.30333885 -0.00002598 0.00004941 0.00000000 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.29166920 0.00196747 0.00214595 0.00000422 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.28930885 0.00131267 0.00144318 0.00000189 VJTIM 3 Mu3.0009 In4.002 In2.003 -0.28033849 -0.00165800 -0.00182883 0.00000303 VJTIM 3 Mu3.0010 In4.002 In2.003 -0.27581831 0.00035477 0.00038046 0.00000013 VJTIM 3 Mu3.0011 In4.002 In2.003 -0.27124693 -0.00079522 -0.00080740 0.00000064 VJTIM 3 Mu3.0012 In4.002 In2.003 -0.25950202 0.00023723 0.00025918 0.00000006 VJTIM 3 Mu3.0013 In4.002 In2.003 -0.24719543 -0.00065167 -0.00061927 0.00000040 VJTIM 3 Mu3.0001 In4.002 In2.004 -0.55673044 0.00000651 0.00000097 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.004 -0.52464094 0.00003268 0.00005404 0.00000000 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.46419596 -0.00009221 -0.00015907 0.00000001 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.44662038 -0.00020733 -0.00016459 0.00000003 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.42291608 0.00002356 0.00003411 0.00000000 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.41274403 -0.00002765 -0.00006368 0.00000000 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.40107437 -0.00024098 -0.00038671 0.00000009 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.39871403 -0.00001857 -0.00000898 0.00000000 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.38974367 -0.00012769 -0.00014384 0.00000002 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.38522349 0.00036492 0.00042071 0.00000015 VJTIM 3 Mu3.0011 In4.002 In2.004 -0.38065210 0.00006177 0.00007669 0.00000000 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.36890719 -0.00006588 -0.00005429 0.00000000 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.35660061 -0.00000180 -0.00001241 0.00000000 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.60368515 0.00008960 0.00006241 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.57159565 -0.00021467 -0.00030222 0.00000006 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.51115067 0.00070406 0.00088597 0.00000062 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.49357508 -0.00171508 -0.00192061 0.00000329 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.46987079 -0.00013938 -0.00017241 0.00000002 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.45969874 0.00003174 -0.00000549 0.00000000 VJTIM 3 Mu3.0007 In4.002 In2.005 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Mu3.0007 In4.002 In2.006 -0.48111761 0.00015192 0.00017952 0.00000003 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.47875726 -0.00023845 -0.00025266 0.00000006 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.46978690 -0.00019643 -0.00020085 0.00000004 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.46526672 0.00105490 0.00118806 0.00000125 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.46069534 0.00035351 0.00038050 0.00000013 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.44895043 -0.00016499 -0.00012392 0.00000002 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.43664385 0.00002400 0.00002522 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.002 0.16802175 -0.00004110 0.00003358 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.002 0.20011125 0.00002863 -0.00002272 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.002 0.26055623 -0.00044415 0.00045834 -0.00000020 VJTIM 3 Mu3.0004 In4.003 In2.002 0.27813182 0.00065347 -0.00079169 -0.00000052 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.45787892 -0.00037135 -0.00034044 0.00000013 VJTIM 3 Mu3.0002 In4.003 In2.003 -0.42578942 -0.00019357 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In2.004 -0.53519460 0.00024692 0.00021982 0.00000005 VJTIM 3 Mu3.0003 In4.003 In2.004 -0.47474962 -0.00105585 -0.00113100 0.00000119 VJTIM 3 Mu3.0004 In4.003 In2.004 -0.45717403 0.00300791 0.00322129 0.00000969 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.43346974 0.00005767 0.00008047 0.00000000 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.42329769 -0.00003073 -0.00005813 0.00000000 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.41162803 0.00026008 -0.00025927 -0.00000007 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.40926769 -0.00009380 -0.00009932 0.00000001 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.40029733 -0.00014169 -0.00015421 0.00000002 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.39577714 0.00024901 0.00027615 0.00000007 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.39120576 0.00011038 0.00014530 0.00000002 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.37946085 0.00002176 0.00004022 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.36715427 0.00005727 0.00003889 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.61423881 -0.00003080 0.00001112 0.00000000 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0.00001331 0.00002153 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.006 -0.61523784 -0.00016980 -0.00011567 0.00000002 VJTIM 3 Mu3.0003 In4.003 In2.006 -0.55479286 0.00030661 0.00025325 0.00000008 VJTIM 3 Mu3.0004 In4.003 In2.006 -0.53721727 0.00166752 0.00166985 0.00000278 VJTIM 3 Mu3.0005 In4.003 In2.006 -0.51351298 0.00013984 0.00016403 0.00000002 VJTIM 3 Mu3.0006 In4.003 In2.006 -0.50334092 -0.00020141 -0.00021908 0.00000004 VJTIM 3 Mu3.0007 In4.003 In2.006 -0.49167127 0.00000674 0.00002817 0.00000000 VJTIM 3 Mu3.0008 In4.003 In2.006 -0.48931092 -0.00020203 -0.00021783 0.00000004 VJTIM 3 Mu3.0009 In4.003 In2.006 -0.48034056 -0.00014677 -0.00016075 0.00000002 VJTIM 3 Mu3.0010 In4.003 In2.006 -0.47582038 0.00075446 0.00084368 0.00000064 VJTIM 3 Mu3.0011 In4.003 In2.006 -0.47124900 0.00035103 0.00036809 0.00000013 VJTIM 3 Mu3.0012 In4.003 In2.006 -0.45950409 -0.00022844 -0.00020733 0.00000005 VJTIM 3 Mu3.0013 In4.003 In2.006 -0.44719751 0.00002777 0.00002396 0.00000000 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.27736314 -0.00070623 -0.00081941 0.00000058 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.25877003 -0.00050075 -0.00054309 0.00000027 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.25150184 -0.00026026 -0.00025308 0.00000007 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.24655783 -0.00046295 -0.00047149 0.00000022 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.24448649 -0.00079814 -0.00079388 0.00000063 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.23073203 -0.00061925 -0.00064698 0.00000040 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.21181522 -0.00106833 -0.00104633 0.00000112 VJTIM 4 Mu4.0008 In3.004 In2.003 -0.19714470 0.00178371 0.00169394 0.00000302 VJTIM 4 Mu4.0009 In3.004 In2.003 -0.19044584 -0.00149253 -0.00139469 0.00000208 VJTIM 4 Mu4.0010 In3.004 In2.003 -0.18542607 0.00145254 0.00131251 0.00000191 VJTIM 4 Mu4.0011 In3.004 In2.003 -0.18100835 0.00069232 0.00061761 0.00000043 VJTIM 4 Mu4.0012 In3.004 In2.003 -0.17140369 0.00165541 0.00142424 0.00000236 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.38676832 0.00037106 0.00044580 0.00000017 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.36817521 0.00005818 0.00006102 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.36090702 -0.00006545 -0.00006397 0.00000000 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.35596301 0.00000417 -0.00001774 0.00000000 VJTIM 4 Mu4.0005 In3.004 In2.004 -0.35389167 0.00013047 0.00010125 0.00000001 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.34013721 0.00130784 0.00141643 0.00000185 VJTIM 4 Mu4.0007 In3.004 In2.004 -0.32122040 -0.00084316 -0.00104445 0.00000088 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.30654988 0.00062003 0.00071465 0.00000044 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.29985102 -0.00044022 -0.00049991 0.00000022 VJTIM 4 Mu4.0010 In3.004 In2.004 -0.29483125 0.00065419 0.00070558 0.00000046 VJTIM 4 Mu4.0011 In3.004 In2.004 -0.29041353 0.00037306 0.00042145 0.00000016 VJTIM 4 Mu4.0012 In3.004 In2.004 -0.28080887 0.00111305 0.00122671 0.00000137 VJTIM 4 Mu4.0001 In3.004 In2.005 -0.43372303 -0.00086601 -0.00108978 0.00000094 VJTIM 4 Mu4.0002 In3.004 In2.005 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VJTIM 4 Mu4.0003 In3.004 In2.006 -0.44095026 0.00028220 0.00030590 0.00000009 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.43600624 0.00071825 0.00074641 0.00000054 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.43393491 0.00089922 0.00093931 0.00000084 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.42018044 -0.00108465 -0.00113281 0.00000123 VJTIM 4 Mu4.0007 In3.004 In2.006 -0.40126364 -0.00006260 -0.00006120 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.006 -0.38659312 -0.00009131 -0.00008886 0.00000001 VJTIM 4 Mu4.0009 In3.004 In2.006 -0.37989426 -0.00002656 -0.00001378 0.00000000 VJTIM 4 Mu4.0010 In3.004 In2.006 -0.37487449 0.00019165 0.00017891 0.00000003 VJTIM 4 Mu4.0011 In3.004 In2.006 -0.37045676 0.00064856 0.00072922 0.00000047 VJTIM 4 Mu4.0012 In3.004 In2.006 -0.36085211 -0.00021298 -0.00020934 0.00000004 VJTIM 4 Mu4.0001 In3.005 In2.002 0.26118297 -0.00024651 0.00026598 -0.00000007 VJTIM 4 Mu4.0002 In3.005 In2.002 0.27977607 0.00027587 -0.00027161 -0.00000007 VJTIM 4 Mu4.0003 In3.005 In2.002 0.28704426 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In3.005 In2.003 -0.26836292 -0.00056444 -0.00040842 0.00000023 VJTIM 4 Mu4.0012 In3.005 In2.003 -0.25875826 0.00374347 0.00428671 0.00001605 VJTIM 4 Mu4.0001 In3.005 In2.004 -0.47412289 -0.00034064 -0.00040924 0.00000014 VJTIM 4 Mu4.0002 In3.005 In2.004 -0.45552978 -0.00013998 -0.00028678 0.00000004 VJTIM 4 Mu4.0003 In3.005 In2.004 -0.44826159 -0.00132714 -0.00179725 0.00000239 VJTIM 4 Mu4.0004 In3.005 In2.004 -0.44331758 -0.00160243 -0.00177712 0.00000285 VJTIM 4 Mu4.0005 In3.005 In2.004 -0.44124624 -0.00199007 -0.00224449 0.00000447 VJTIM 4 Mu4.0006 In3.005 In2.004 -0.42749177 0.00416094 0.00471447 0.00001962 VJTIM 4 Mu4.0007 In3.005 In2.004 -0.40857497 0.00079067 0.00092855 0.00000073 VJTIM 4 Mu4.0008 In3.005 In2.004 -0.39390445 -0.00059316 -0.00105477 0.00000063 VJTIM 4 Mu4.0009 In3.005 In2.004 -0.38720559 -0.00125266 -0.00185103 0.00000232 VJTIM 4 Mu4.0010 In3.005 In2.004 -0.38218582 -0.00423943 -0.00485458 0.00002058 VJTIM 4 Mu4.0011 In3.005 In2.004 -0.37776809 -0.00061868 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In2.005 -0.41511815 0.00170463 0.00204981 0.00000349 VJTIM 4 Mu4.0001 In3.005 In2.006 -0.55416612 -0.00013055 -0.00015319 0.00000002 VJTIM 4 Mu4.0002 In3.005 In2.006 -0.53557302 0.00066720 0.00074927 0.00000050 VJTIM 4 Mu4.0003 In3.005 In2.006 -0.52830483 -0.00033210 -0.00038857 0.00000013 VJTIM 4 Mu4.0004 In3.005 In2.006 -0.52336081 -0.00009193 -0.00002409 0.00000000 VJTIM 4 Mu4.0005 In3.005 In2.006 -0.52128948 -0.00036179 -0.00025960 0.00000009 VJTIM 4 Mu4.0006 In3.005 In2.006 -0.50753501 -0.00274964 -0.00267885 0.00000737 VJTIM 4 Mu4.0007 In3.005 In2.006 -0.48861821 0.00010132 0.00010258 0.00000001 VJTIM 4 Mu4.0008 In3.005 In2.006 -0.47394768 0.00020484 0.00023051 0.00000005 VJTIM 4 Mu4.0009 In3.005 In2.006 -0.46724883 -0.00010067 -0.00013811 0.00000001 VJTIM 4 Mu4.0010 In3.005 In2.006 -0.46222905 -0.00012191 -0.00010903 0.00000001 VJTIM 4 Mu4.0011 In3.005 In2.006 -0.45781133 -0.00078303 -0.00089250 0.00000070 VJTIM 4 Mu4.0012 In3.005 In2.006 -0.44820668 -0.00029132 -0.00028648 0.00000008 VJTIM 4 Mu4.0001 In3.006 In2.002 0.25207653 0.00018314 -0.00019410 -0.00000004 VJTIM 4 Mu4.0002 In3.006 In2.002 0.27066964 -0.00025238 0.00023951 -0.00000006 VJTIM 4 Mu4.0003 In3.006 In2.002 0.27793783 0.00045374 -0.00052373 -0.00000024 VJTIM 4 Mu4.0004 In3.006 In2.002 0.28288184 0.00006167 -0.00008249 -0.00000001 VJTIM 4 Mu4.0005 In3.006 In2.002 0.28495318 0.00023073 -0.00028935 -0.00000007 VJTIM 4 Mu4.0006 In3.006 In2.002 0.29870764 -0.00025089 0.00034024 -0.00000009 VJTIM 4 Mu4.0001 In3.006 In2.003 -0.37382415 -0.00076235 -0.00101787 0.00000078 VJTIM 4 Mu4.0002 In3.006 In2.003 -0.35523104 0.00043766 0.00068738 0.00000030 VJTIM 4 Mu4.0003 In3.006 In2.003 -0.34796285 -0.00269414 -0.00311523 0.00000839 VJTIM 4 Mu4.0004 In3.006 In2.003 -0.34301884 -0.00093980 -0.00109904 0.00000103 VJTIM 4 Mu4.0005 In3.006 In2.003 -0.34094750 -0.00191596 -0.00218702 0.00000419 VJTIM 4 Mu4.0006 In3.006 In2.003 -0.32719303 0.00242421 0.00277500 0.00000673 VJTIM 4 Mu4.0007 In3.006 In2.003 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0.00153507 0.00000221 VJTIM 4 Mu4.0009 In3.006 In2.005 -0.44326674 0.00041156 0.00053031 0.00000022 VJTIM 4 Mu4.0010 In3.006 In2.005 -0.43824696 0.00187062 0.00213111 0.00000399 VJTIM 4 Mu4.0011 In3.006 In2.005 -0.43382924 -0.00035359 -0.00038224 0.00000014 VJTIM 4 Mu4.0012 In3.006 In2.005 -0.42422459 -0.00224087 -0.00250838 0.00000562 VJTIM 4 Mu4.0001 In3.006 In2.006 -0.56327256 0.00007744 0.00010091 0.00000001 VJTIM 4 Mu4.0002 In3.006 In2.006 -0.54467945 0.00005577 0.00003609 0.00000000 VJTIM 4 Mu4.0003 In3.006 In2.006 -0.53741126 0.00058957 0.00060056 0.00000035 VJTIM 4 Mu4.0004 In3.006 In2.006 -0.53246725 0.00029692 0.00031244 0.00000009 VJTIM 4 Mu4.0005 In3.006 In2.006 -0.53039591 0.00034718 0.00038987 0.00000014 VJTIM 4 Mu4.0006 In3.006 In2.006 -0.51664145 0.00002619 -0.00005329 0.00000000 VJTIM 4 Mu4.0007 In3.006 In2.006 -0.49772464 -0.00002590 -0.00002654 0.00000000 VJTIM 4 Mu4.0008 In3.006 In2.006 -0.48305412 -0.00003798 -0.00004181 0.00000000 VJTIM 4 Mu4.0009 In3.006 In2.006 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0.00005416 0.00000000 VJTIM 4 Mu4.0004 In3.007 In2.004 -0.48115265 0.00018123 0.00015963 0.00000003 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.47908132 0.00040448 0.00040365 0.00000016 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.46532685 0.00188965 0.00210922 0.00000399 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.44641005 -0.00183882 -0.00233100 0.00000429 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.43173952 0.00161926 0.00200034 0.00000324 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.42504067 -0.00076300 -0.00088728 0.00000068 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.42002089 0.00257382 0.00297310 0.00000765 VJTIM 4 Mu4.0011 In3.007 In2.004 -0.41560317 0.00087841 0.00101710 0.00000089 VJTIM 4 Mu4.0012 In3.007 In2.004 -0.40599852 0.00235377 0.00282009 0.00000664 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.55891268 -0.00229833 -0.00272018 0.00000625 VJTIM 4 Mu4.0002 In3.007 In2.005 -0.54031957 -0.00082092 -0.00098678 0.00000081 VJTIM 4 Mu4.0003 In3.007 In2.005 -0.53305138 -0.00052565 -0.00056277 0.00000030 VJTIM 4 Mu4.0004 In3.007 In2.005 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0.00000140 VJTIM 4 Mu4.0012 In4.002 In1.007 -0.25898852 0.00187661 0.00206865 0.00000388 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.45185413 0.00027766 0.00023493 0.00000007 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.43326102 0.00018392 0.00019204 0.00000004 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.42599283 0.00016140 0.00023095 0.00000004 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.42104881 0.00016486 0.00021355 0.00000004 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.41897748 0.00023678 0.00031847 0.00000008 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.40522301 0.00011939 0.00004918 0.00000001 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.38630621 -0.00043703 -0.00051708 0.00000023 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.37163568 -0.00064870 -0.00079798 0.00000052 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.36493683 0.00057802 0.00070752 0.00000041 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.35991705 -0.00053509 -0.00064804 0.00000035 VJTIM 4 Mu4.0011 In4.002 In1.008 -0.35549933 -0.00025981 -0.00031924 0.00000008 VJTIM 4 Mu4.0012 In4.002 In1.008 -0.34589468 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0.00008973 -0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.004 0.28530871 0.00004559 -0.00002647 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.004 0.29257690 -0.00013250 0.00014349 -0.00000002 VJTIM 4 Mu4.0004 In4.003 In1.004 0.29752092 -0.00006281 0.00007689 0.00000000 VJTIM 4 Mu4.0005 In4.003 In1.004 0.29959225 -0.00014851 0.00017547 -0.00000003 VJTIM 4 Mu4.0001 In4.003 In1.005 0.24950043 -0.00001378 0.00001623 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.005 0.26809354 0.00004947 -0.00002983 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.005 0.27536173 -0.00001635 0.00002932 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.005 0.28030574 0.00004328 -0.00004538 0.00000000 VJTIM 4 Mu4.0005 In4.003 In1.005 0.28237708 -0.00003106 0.00002992 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.005 0.29613154 0.00006593 -0.00007251 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.31730614 -0.00044551 -0.00041510 0.00000018 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.29871303 -0.00018997 -0.00020856 0.00000004 VJTIM 4 Mu4.0003 In4.003 In1.006 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Mu4.0004 In4.003 In1.007 -0.34469631 -0.00035732 -0.00034388 0.00000012 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.34262498 -0.00007347 -0.00018430 0.00000001 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.32887051 -0.00019949 -0.00006623 0.00000001 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.30995371 0.00058598 0.00064197 0.00000038 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.29528318 -0.00274015 -0.00246193 0.00000675 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.28858433 -0.00454259 -0.00393790 0.00001789 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.28356455 -0.00381952 -0.00469579 0.00001794 VJTIM 4 Mu4.0011 In4.003 In1.007 -0.27914683 0.00310212 0.00258943 0.00000803 VJTIM 4 Mu4.0012 In4.003 In1.007 -0.26954218 0.00694024 0.00768646 0.00005335 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.46240778 0.00012211 0.00009088 0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.44381467 -0.00000376 0.00001052 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.43654648 0.00008210 0.00009871 0.00000001 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.43160247 0.00004310 0.00008854 0.00000000 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.42953113 0.00004136 0.00011634 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.008 -0.41577667 -0.00008326 -0.00006109 0.00000001 VJTIM 4 Mu4.0007 In4.003 In1.008 -0.39685986 0.00011218 0.00003338 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.008 -0.38218934 -0.00054073 -0.00061222 0.00000033 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.37549048 0.00066467 0.00072964 0.00000048 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.37047071 -0.00047101 -0.00058734 0.00000028 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.36605299 -0.00029798 -0.00033918 0.00000010 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.35644833 -0.00090284 -0.00106091 0.00000096 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.49114701 0.00028956 0.00025641 0.00000007 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.47255390 -0.00046394 -0.00049054 0.00000023 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.46528571 0.00015092 0.00003078 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.46034170 -0.00031323 -0.00042384 0.00000013 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.45827036 -0.00056629 -0.00056635 0.00000032 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.44451589 0.00005095 0.00004229 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.42559909 0.00136187 0.00121433 0.00000165 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.41092857 -0.00030018 -0.00138740 0.00000042 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.40422971 -0.00095863 -0.00182811 0.00000175 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.39920994 -0.00622144 -0.00635956 0.00003957 VJTIM 4 Mu4.0011 In4.003 In1.009 -0.39479222 -0.00124807 -0.00067414 0.00000084 VJTIM 4 Mu4.0012 In4.003 In1.009 -0.38518756 0.00608907 0.00654158 0.00003983 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.53950976 0.00020215 0.00016428 0.00000003 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.52091665 -0.00001957 -0.00013617 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.51364846 -0.00035748 -0.00039301 0.00000014 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.50870445 -0.00054493 -0.00065743 0.00000036 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.50663311 -0.00129547 -0.00107796 0.00000140 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.49287865 0.00032344 0.00020211 0.00000007 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.47396184 -0.00025822 -0.00029223 0.00000008 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.45929132 0.00343224 0.00228733 0.00000785 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.45259246 0.00367049 0.00221158 0.00000812 VJTIM 4 Mu4.0010 In4.003 In1.010 -0.44757269 0.00089960 0.00203671 0.00000183 VJTIM 4 Mu4.0011 In4.003 In1.010 -0.44315497 -0.00424596 -0.00290158 0.00001232 VJTIM 4 Mu4.0012 In4.003 In1.010 -0.43355031 -0.00145772 -0.00224752 0.00000328 ATVX 1 Mu1.0251 Se1.035 2.02414634 0.05580429 -0.02650957 -0.00147935 ATVX 3 Mu3.0001 Se3.028 1.48002868 -0.06339619 0.03965990 -0.00251429 AIVX 1 Mu1.0001 In1.008 Se1.014 0.27537681 0.00000028 0.00000207 0.00000000 AIVX 1 Mu1.0002 In1.008 Se1.014 0.29283791 -0.00000366 0.00000245 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.014 0.24663758 0.00000044 0.00000046 0.00000000 AIVX 1 Mu1.0002 In1.009 Se1.014 0.26409868 -0.00006516 0.00005874 0.00000000 AIVX 1 Mu1.0003 In1.009 Se1.014 0.27529003 -0.00000499 0.00000346 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.014 0.19827483 -0.00000173 0.00000258 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.014 0.21573593 -0.00004111 0.00003852 0.00000000 AIVX 1 Mu1.0003 In1.010 Se1.014 0.22692728 -0.00000994 0.00001290 0.00000000 AIVX 1 Mu1.0004 In1.010 Se1.014 0.28502197 -0.00005163 0.00004759 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.015 0.27902342 0.00000788 -0.00001387 0.00000000 AIVX 1 Mu1.0002 In1.009 Se1.015 0.29648452 -0.00025071 0.00033668 -0.00000008 AIVX 1 Mu1.0001 In1.010 Se1.015 0.23066066 -0.00000171 0.00000093 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.015 0.24812176 -0.00005971 0.00007387 0.00000000 AIVX 1 Mu1.0003 In1.010 Se1.015 0.25931311 -0.00002369 0.00002929 0.00000000 AIVX 1 Mu1.0001 In1.009 Se1.016 0.29115016 0.00000149 -0.00000134 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.016 0.24278741 0.00000108 -0.00000124 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.016 0.26024851 0.00002516 -0.00001698 0.00000000 AIVX 1 Mu1.0003 In1.010 Se1.016 0.27143985 0.00000289 -0.00000313 0.00000000 AIVX 1 Mu1.0001 In1.010 Se1.017 0.29602590 -0.00000211 0.00000407 0.00000000 AIVX 1 Mu1.0001 In2.004 Se2.009 0.27926780 -0.00000265 0.00000370 0.00000000 AIVX 1 Mu1.0002 In2.004 Se2.009 0.29672891 0.00024310 -0.00030530 -0.00000007 AIVX 1 Mu1.0001 In2.005 Se2.009 0.23231310 0.00000184 0.00000433 0.00000000 AIVX 1 Mu1.0002 In2.005 Se2.009 0.24977420 -0.00007123 0.00009336 -0.00000001 AIVX 1 Mu1.0003 In2.005 Se2.009 0.26096554 -0.00000493 0.00001026 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.009 0.19922457 0.00000202 -0.00000410 0.00000000 AIVX 1 Mu1.0002 In2.006 Se2.009 0.21668567 -0.00011436 0.00015246 -0.00000002 AIVX 1 Mu1.0003 In2.006 Se2.009 0.22787701 -0.00001995 0.00001824 0.00000000 AIVX 1 Mu1.0004 In2.006 Se2.009 0.28597171 0.00005445 -0.00004211 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.010 0.28358537 0.00000448 -0.00000822 0.00000000 AIVX 1 Mu1.0001 In3.005 Se3.011 0.24587226 0.00000351 -0.00000715 0.00000000 AIVX 1 Mu1.0002 In3.005 Se3.011 0.26333336 -0.00017568 0.00024673 -0.00000004 AIVX 1 Mu1.0003 In3.005 Se3.011 0.27452470 -0.00002137 0.00002855 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.011 0.23676582 0.00000173 -0.00000029 0.00000000 AIVX 1 Mu1.0002 In3.006 Se3.011 0.25422692 -0.00002701 0.00001564 0.00000000 AIVX 1 Mu1.0003 In3.006 Se3.011 0.26541827 0.00000402 -0.00000834 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.011 0.20803718 0.00000198 -0.00000261 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.011 0.22549828 -0.00000018 -0.00000431 0.00000000 AIVX 1 Mu1.0003 In3.007 Se3.011 0.23668963 0.00004742 -0.00004889 0.00000000 AIVX 1 Mu1.0004 In3.007 Se3.011 0.29478432 -0.00008575 0.00008448 -0.00000001 AIVX 1 Mu1.0001 In3.005 Se3.012 0.28818241 0.00000603 -0.00000746 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.012 0.27907597 -0.00000462 0.00001162 0.00000000 AIVX 1 Mu1.0002 In3.006 Se3.012 0.29653708 0.00013550 -0.00018263 -0.00000002 AIVX 1 Mu1.0001 In3.007 Se3.012 0.25034733 0.00000073 -0.00000109 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.012 0.26780844 -0.00003609 -0.00001347 0.00000000 AIVX 1 Mu1.0003 In3.007 Se3.012 0.27899978 -0.00000043 -0.00002102 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.013 0.28315510 0.00000199 -0.00000379 0.00000000 AIVX 1 Mu1.0001 In4.002 Se4.006 0.28171831 0.00000274 -0.00001073 0.00000000 AIVX 1 Mu1.0002 In4.002 Se4.006 0.29917941 -0.00001247 0.00003426 0.00000000 AIVX 1 Mu1.0001 In4.003 Se4.006 0.27116465 -0.00000044 0.00001294 0.00000000 AIVX 1 Mu1.0002 In4.003 Se4.006 0.28862575 -0.00015421 0.00019127 -0.00000003 AIVX 1 Mu1.0003 In4.003 Se4.006 0.29981709 -0.00001825 0.00003037 0.00000000 AIVX 2 Mu2.0001 In2.005 Se1.014 0.25540875 0.00012761 -0.00014478 -0.00000002 AIVX 2 Mu2.0001 In2.006 Se1.014 0.22232022 -0.00001995 0.00003500 0.00000000 AIVX 2 Mu2.0002 In2.006 Se1.014 0.27855499 -0.00001041 0.00004741 0.00000000 AIVX 2 Mu2.0003 In2.006 Se1.014 0.28874242 0.00004353 -0.00009033 0.00000000 AIVX 2 Mu2.0004 In2.006 Se1.014 0.28989158 0.00000204 0.00000018 0.00000000 AIVX 2 Mu2.0001 In2.005 Se1.015 0.28779458 0.00021436 -0.00037020 -0.00000008 AIVX 2 Mu2.0001 In2.006 Se1.015 0.25470606 -0.00025559 0.00036036 -0.00000009 AIVX 2 Mu2.0001 In2.005 Se1.016 0.29992133 -0.00009873 0.00012365 -0.00000001 AIVX 2 Mu2.0001 In2.006 Se1.016 0.26683280 0.00000166 -0.00002557 0.00000000 AIVX 2 Mu2.0001 In1.010 Se2.009 0.28616089 0.00001860 -0.00000563 0.00000000 AIVX 2 Mu2.0001 In4.002 Se3.011 0.29512767 -0.00029124 0.00042012 -0.00000012 AIVX 2 Mu2.0001 In4.003 Se3.011 0.28457401 -0.00006432 0.00012556 -0.00000001 AIVX 3 Mu3.0002 In3.004 Se1.024 0.67791764 0.03057929 -0.03327935 -0.00101766 AIVX 3 Mu3.0002 In1.008 Se3.018 0.64032964 0.02260958 -0.02527147 -0.00057138 AIVX 4 Mu4.0001 In4.002 Se1.014 0.26798432 0.00008384 -0.00010246 -0.00000001 AIVX 4 Mu4.0001 In4.003 Se1.014 0.25743067 0.00001297 -0.00000983 0.00000000 AIVX 4 Mu4.0001 In4.003 Se1.015 0.28981650 -0.00009664 0.00016303 -0.00000002 AIVX 4 Mu4.0001 In3.006 Se2.009 0.29750853 -0.00003706 0.00003677 0.00000000 AIVX 4 Mu4.0001 In3.007 Se2.009 0.26877989 -0.00007626 0.00008294 -0.00000001 AIVX 4 Mu4.0001 In2.004 Se3.011 0.28965728 -0.00007945 0.00009830 -0.00000001 AIVX 4 Mu4.0001 In2.005 Se3.011 0.24270257 -0.00009686 0.00011017 -0.00000001 AIVX 4 Mu4.0001 In2.006 Se3.011 0.20961404 -0.00000519 0.00000686 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.011 0.29074335 0.00000469 -0.00000586 0.00000000 AIVX 4 Mu4.0003 In2.006 Se3.011 0.29360560 -0.00000888 0.00001897 0.00000000 AIVX 4 Mu4.0004 In2.006 Se3.011 0.29384976 0.00001109 -0.00001810 0.00000000 AIVX 4 Mu4.0001 In2.005 Se3.012 0.28501272 0.00019429 -0.00031875 -0.00000006 AIVX 4 Mu4.0001 In2.006 Se3.012 0.25192420 -0.00001618 0.00003052 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.013 0.28473196 -0.00000338 0.00000482 0.00000000 AIVX 4 Mu4.0001 In1.010 Se4.006 0.28314099 -0.00003290 0.00005508 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.27893814 -0.00020991 0.00027005 -0.00000006 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.29653233 0.00016526 -0.00020665 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.24584961 -0.00005994 0.00007879 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.26344380 -0.00001413 0.00001756 0.00000000 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.26713476 0.00011228 -0.00014489 -0.00000002 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.27823544 0.00000807 -0.00001569 0.00000000 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.29582963 -0.00100563 0.00123863 -0.00000125 VJAIP 1 Mu1.0003 Se1.015 In2.006 In2.006 0.29952060 -0.00000885 -0.00000728 0.00000000 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.29036219 0.00002774 -0.00003975 0.00000000 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26889990 0.00032939 -0.00041390 -0.00000014 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28417412 0.00022407 -0.00030158 -0.00000007 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23581137 0.00025519 -0.00030171 -0.00000008 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29502390 0.00049424 -0.00068872 -0.00000034 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26819721 -0.00130049 0.00164290 -0.00000214 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28032395 -0.00019425 0.00024644 -0.00000005 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29339035 0.00025908 -0.00035255 -0.00000009 VJAIP 2 Mu2.0001 Se2.009 In1.010 In1.010 0.29965204 -0.00030138 0.00040850 -0.00000012 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26984964 -0.00129432 0.00163624 -0.00000212 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23676111 -0.00168402 0.00199456 -0.00000336 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29597364 0.00007628 -0.00006507 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28340880 -0.00082960 0.00107021 -0.00000089 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27430236 0.00008349 -0.00011822 -0.00000001 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27866225 0.00012745 -0.00018336 -0.00000002 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24557372 0.00007485 -0.00008968 -0.00000001 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28788388 -0.00093986 0.00121158 -0.00000114 VJAIP 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29806516 -0.00019361 0.00025203 -0.00000005 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.29489321 0.00004438 -0.00005523 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.26180468 -0.00003668 0.00004451 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.27014503 0.00009703 -0.00011937 -0.00000001 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.28498830 0.00005998 -0.00007616 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27127828 0.00001474 -0.00001903 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29526037 0.00018569 -0.00023467 -0.00000004 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26217184 0.00001040 -0.00000975 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29455768 -0.00010143 0.00015117 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26653173 0.00006361 -0.00003605 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29891757 0.00000572 0.00000273 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23344321 -0.00001557 0.00001425 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29889551 0.00005123 -0.00006696 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26582904 -0.00024938 0.00035082 -0.00000009 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27795578 0.00005779 -0.00007999 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29648830 0.00009766 -0.00012806 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28593465 -0.00014361 0.00019043 -0.00000003 VJAIP 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29728387 -0.00002057 0.00002652 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29743804 -0.00013975 0.00020216 -0.00000003 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28688439 0.00012026 -0.00016159 -0.00000002 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27120655 -0.00005763 0.00008191 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28648077 0.00001912 -0.00002305 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23811802 0.00002553 -0.00003409 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28042818 -0.00001873 0.00001668 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29569700 -0.00046430 0.00063374 -0.00000029 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28184257 -0.00005231 0.00007043 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24875405 0.00002325 -0.00004198 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.27893814 -0.00003833 0.00004557 0.00000000 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.29653233 -0.00009905 0.00011771 -0.00000001 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26889990 -0.00003844 0.00004423 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28417412 -0.00023656 0.00031231 -0.00000007 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23581137 -0.00022696 0.00026093 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29502390 0.00011411 -0.00014160 -0.00000002 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26819721 -0.00062879 0.00078510 -0.00000049 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28032395 0.00029604 -0.00035986 -0.00000011 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29339035 -0.00008740 0.00012548 -0.00000001 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26984964 -0.00062734 0.00078372 -0.00000049 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28340880 -0.00121976 0.00153659 -0.00000187 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27430236 0.00010759 -0.00014409 -0.00000002 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27866225 -0.00003219 0.00001023 0.00000000 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24557372 0.00011824 -0.00013857 -0.00000002 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28788388 -0.00140426 0.00175791 -0.00000247 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29806516 -0.00044606 0.00058266 -0.00000026 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.29489321 0.00000498 -0.00000685 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27127828 0.00005627 -0.00007416 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29526037 -0.00005143 0.00007229 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26217184 0.00000220 -0.00000439 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29455768 0.00025683 -0.00035798 -0.00000009 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26653173 0.00022716 -0.00026629 -0.00000006 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29891757 0.00003245 -0.00005003 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23344321 -0.00003071 0.00003507 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29889551 -0.00000184 0.00000194 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26582904 0.00035762 -0.00049533 -0.00000018 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27795578 0.00002704 -0.00002945 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29648830 -0.00012936 0.00017985 -0.00000002 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28593465 0.00001653 -0.00002034 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29728387 0.00003397 -0.00004059 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29743804 -0.00000607 -0.00000836 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28688439 -0.00020510 0.00028977 -0.00000006 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27120655 0.00001022 -0.00000847 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28648077 -0.00000784 0.00001392 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23811802 0.00000004 0.00000036 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28042818 -0.00001788 0.00002473 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29569700 0.00015480 -0.00020364 -0.00000003 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28184257 0.00002287 -0.00003133 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9919 1.9915 1.9898 1.9891 1.9852 1.9844 1.9815 1.9759 1.9739 1 FE 1s 0.5829 -0.1031 -0.0432 -0.0545 0.0775 -0.0149 -0.1159 0.0022 -0.1111 0.0036 2 FE 1s 1.0295 -0.1955 -0.0816 -0.0993 0.1405 -0.0270 -0.2119 0.0042 -0.2264 0.0075 3 FE 1s 0.6667 -0.1300 -0.0577 -0.0911 0.1361 -0.0294 -0.2287 0.0030 -0.1600 0.0048 4 FE 1s 0.0717 0.1571 0.0607 0.0452 -0.0550 0.0038 0.0522 -0.0047 0.2240 -0.0067 5 FE 1s -0.0118 -0.0184 -0.0055 0.0050 -0.0101 0.0036 0.0131 0.0020 -0.0578 0.0020 6 FE 1s 0.0064 -0.0073 -0.0012 0.0090 -0.0167 0.0053 0.0435 -0.0002 0.0047 -0.0001 7 FE 2px -0.0001 -0.0312 0.0715 0.0889 0.0644 -0.0787 0.0129 -0.0199 -0.0005 0.0217 8 FE 2px -0.0004 -0.2055 0.4702 0.5898 0.4259 -0.5284 0.0861 -0.1350 -0.0030 0.1490 9 FE 2px -0.0003 -0.1098 0.2545 0.2922 0.2107 -0.3078 0.0474 -0.0536 -0.0019 0.0632 10 FE 2px -0.0001 -0.0226 0.0642 0.0186 0.0268 0.1130 -0.0095 0.0271 -0.0008 -0.0539 11 FE 2px 0.0003 -0.0171 0.0410 0.0937 0.0840 0.2730 -0.0232 -0.0459 0.0012 0.0057 12 FE 2pz 0.0000 -0.0544 -0.0054 0.0675 -0.0991 -0.0020 -0.0803 0.0012 0.0397 -0.0020 13 FE 2pz 0.0000 -0.3565 -0.0341 0.4467 -0.6546 -0.0143 -0.5389 0.0079 0.2719 -0.0137 14 FE 2pz -0.0074 -0.1949 -0.0217 0.2258 -0.3286 -0.0126 -0.3235 0.0047 0.1233 -0.0064 15 FE 2pz 0.0187 -0.0880 -0.0231 0.0505 -0.0985 0.0317 0.2522 -0.0018 -0.0816 0.0028 16 FE 2pz 0.0260 -0.0046 0.0040 0.0401 -0.0698 0.0206 0.1627 -0.0020 0.0160 -0.0003 17 FE 3d0 0.0056 0.0067 0.0021 -0.0037 0.0051 -0.0008 0.0021 -0.0022 0.0427 -0.0028 18 FE 3d0 0.0062 0.0078 0.0029 0.0013 -0.0029 0.0015 0.0194 -0.0012 0.0300 -0.0015 19 FE 3d0 0.0047 0.0034 0.0031 0.0120 -0.0196 0.0037 0.0188 0.0012 -0.0033 0.0005 20 FE 3d1+ -0.0007 0.0090 -0.0305 0.0421 0.0275 0.0696 -0.0061 -0.0602 0.0056 0.1213 21 FE 3d1+ 0.0008 0.0036 -0.0172 0.0457 0.0346 0.0883 -0.0091 -0.0446 0.0013 0.0593 22 FE 3d1+ 0.0000 -0.0113 0.0270 0.0597 0.0542 0.1791 -0.0156 -0.0386 0.0013 0.0320 23 FE 3d2+ -0.0008 -0.0014 0.0087 -0.0296 -0.0227 -0.0475 0.0036 -0.0613 -0.0032 -0.0684 24 FE 3d2+ 0.0002 -0.0004 0.0031 -0.0295 -0.0228 -0.0537 0.0032 -0.0451 -0.0029 -0.0375 25 FE 3d2+ -0.0004 0.0094 -0.0209 -0.0696 -0.0608 -0.2009 0.0170 0.0363 -0.0029 -0.0556 26 FE 4f0 -0.0003 0.0005 0.0005 0.0011 -0.0003 0.0008 -0.0016 -0.0001 0.0003 0.0002 27 FE 4f1+ -0.0001 -0.0002 0.0025 0.0001 0.0023 -0.0007 0.0004 0.0007 -0.0005 -0.0030 28 FE 4f2+ 0.0001 0.0002 -0.0015 0.0010 -0.0005 -0.0015 0.0008 0.0031 0.0002 0.0030 29 FE 4f3+ 0.0001 0.0007 0.0010 0.0010 0.0000 -0.0006 -0.0011 -0.0001 0.0010 0.0000 30 H1 1s 0.0004 0.0278 0.0734 -0.0390 -0.0719 -0.0097 -0.0114 -0.0142 -0.1225 0.2020 31 H1 1s 0.0006 -0.0141 0.0153 0.0339 0.0026 0.0978 0.0250 -0.0117 -0.0505 0.0896 32 H2 1s 0.0009 0.1030 -0.0161 0.1155 -0.0302 0.0136 -0.0184 0.0184 -0.2687 -0.1864 33 H2 1s 0.0008 -0.0097 -0.0185 0.0009 -0.0631 -0.0827 0.0763 0.0138 -0.1144 -0.0837 34 O1 1s -0.0317 -0.1267 -0.3626 0.1343 0.1593 -0.0225 0.0595 0.0262 0.0021 0.0397 35 O1 1s 0.0369 0.1380 0.4394 -0.1316 -0.1590 0.1077 -0.0728 -0.0686 0.0060 -0.0857 36 O1 2px -0.0157 -0.0068 -0.0215 -0.0142 -0.0700 -0.0227 0.0010 -0.0242 -0.2517 0.4119 37 O1 2px -0.0159 -0.0006 -0.0422 -0.0195 -0.0533 -0.0631 -0.0150 -0.0159 -0.1981 0.3393 38 O1 2px 0.0003 0.0281 -0.0102 -0.0529 -0.0436 -0.1348 -0.0180 0.0058 -0.0100 0.0555 39 O23 1s -0.0649 -0.5120 0.1112 -0.3085 0.0337 0.0338 0.1005 -0.0273 -0.0021 -0.0402 40 O23 1s 0.0752 0.5994 -0.1493 0.3320 -0.0607 -0.1213 -0.1042 0.0681 0.0266 0.0845 41 O23 2px 0.0150 -0.0019 0.0509 -0.0262 0.0477 -0.0229 0.0059 0.6852 0.2838 0.2775 42 O23 2px 0.0153 0.0065 0.0275 -0.0209 0.0198 -0.0619 0.0288 0.5740 0.2251 0.2352 43 O23 2px -0.0010 -0.0037 -0.0456 -0.1102 -0.0989 -0.3167 0.0572 0.1516 0.0116 0.0262 44 O23 2py 0.0281 0.0451 -0.0486 -0.0861 0.0274 -0.0277 -0.0084 -0.4327 0.4717 0.2774 45 O23 2py 0.0280 0.0464 -0.0531 -0.0575 0.0016 -0.0404 0.0302 -0.3569 0.3728 0.2263 46 O23 2py -0.0005 -0.0359 -0.0102 0.0004 -0.0022 0.0387 0.0464 -0.0799 0.0214 0.0471 47 N1 1s 0.0216 -0.0174 0.0167 0.0697 -0.0294 0.1165 0.1260 -0.0122 0.0039 0.0123 48 N1 2px -0.0461 0.0427 -0.0391 -0.1642 0.0672 -0.2846 -0.3031 0.0259 -0.0060 -0.0309 49 N1 2px -0.0383 0.0545 -0.0774 -0.1964 -0.0039 -0.4358 -0.2319 0.0447 0.0003 -0.0260 50 N1 2py -0.0799 0.0756 -0.0723 -0.2895 0.1111 -0.5113 -0.5229 0.0521 -0.0103 -0.0518 51 N1 2py -0.0663 0.0697 -0.0699 -0.2709 0.0615 -0.5135 -0.4217 0.0455 0.0002 -0.0631 52 N1 2pz -0.0641 0.0602 -0.0602 -0.2350 0.0857 -0.4181 -0.4176 0.0351 -0.0108 -0.0433 53 N1 2pz -0.0789 0.0793 -0.0634 -0.2731 0.1248 -0.4672 -0.5178 0.0573 0.0085 -0.0452 54 N2 1s 0.0107 0.0011 -0.0149 -0.0177 -0.0617 -0.0907 0.0756 0.0112 0.0008 -0.0120 55 N2 2px 0.0454 0.0054 -0.0756 -0.0907 -0.2967 -0.4613 0.3663 0.0529 0.0001 -0.0588 56 N2 2px 0.0375 0.0162 -0.0954 -0.1343 -0.2983 -0.5604 0.3160 0.0578 -0.0072 -0.0659 57 N2 2pz -0.0316 -0.0055 0.0550 0.0672 0.2095 0.3323 -0.2546 -0.0315 -0.0010 0.0423 58 N2 2pz -0.0389 0.0009 0.0609 0.0643 0.2435 0.3601 -0.3090 -0.0535 0.0084 0.0427 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.7815 1.1706 1.0176 0.0219 0.0214 0.0180 0.0154 0.0133 0.0123 0.0096 1 FE 1s -0.0003 -0.0027 0.0003 0.2087 -0.0121 -0.0058 0.0610 -0.0187 0.1729 -0.0305 2 FE 1s -0.0004 -0.0053 0.0007 0.5753 -0.0351 -0.0159 0.1642 -0.0607 0.5453 -0.1038 3 FE 1s -0.0007 -0.0070 0.0004 0.1273 -0.0020 -0.0033 0.0600 0.0131 -0.0683 0.0318 4 FE 1s -0.0001 0.0663 -0.0037 -1.6266 0.0895 0.0429 -0.5761 0.1943 -1.8053 0.3778 5 FE 1s 0.0001 -0.0120 0.0010 0.3786 -0.0234 -0.0096 0.1075 -0.0754 0.6663 -0.1857 6 FE 1s 0.0000 -0.0032 0.0000 -0.0033 0.0002 0.0003 0.0088 0.0066 -0.0610 0.0222 7 FE 2px 0.0016 -0.0001 -0.0021 0.0014 0.0204 0.0122 -0.0004 -0.0457 -0.0035 0.0389 8 FE 2px 0.0119 -0.0005 -0.0157 0.0116 0.1651 0.1020 -0.0038 -0.3869 -0.0292 0.3433 9 FE 2px 0.0025 0.0005 0.0125 -0.0027 -0.0609 -0.0245 0.0023 0.2133 0.0153 -0.2066 10 FE 2px -0.0193 -0.0003 -0.0091 -0.0213 -0.2193 -0.2306 0.0036 0.5865 0.0458 -0.4431 11 FE 2px 0.0104 -0.0024 -0.0734 0.0022 0.0507 0.0389 0.0010 -0.0864 -0.0105 -0.2196 12 FE 2pz 0.0000 0.0020 -0.0001 -0.0268 0.0014 0.0006 -0.0181 -0.0048 0.0440 -0.0178 13 FE 2pz 0.0002 0.0144 -0.0004 -0.2201 0.0115 0.0054 -0.1516 -0.0407 0.3700 -0.1551 14 FE 2pz 0.0002 0.0043 -0.0003 0.0191 -0.0024 -0.0007 0.0672 0.0260 -0.2312 0.0984 15 FE 2pz -0.0001 -0.0336 0.0011 0.4326 -0.0187 -0.0081 0.2716 0.0448 -0.3962 0.2107 16 FE 2pz -0.0002 0.0147 -0.0006 0.0037 0.0014 -0.0015 -0.0391 -0.0131 0.1437 -0.0529 17 FE 3d0 -0.0057 1.2067 -0.0434 0.2043 -0.0096 0.0036 0.4589 0.0476 -0.5656 -0.0917 18 FE 3d0 -0.0015 0.3851 -0.0114 -0.1768 0.0086 -0.0072 -0.5854 -0.0638 0.7905 0.1484 19 FE 3d0 0.0003 0.0342 -0.0003 -0.0867 0.0037 -0.0041 -0.2339 -0.0388 0.2951 0.0119 20 FE 3d1+ -0.7183 0.0321 1.0241 -0.0105 -0.2975 0.1442 0.0069 -0.3566 -0.0425 -0.5684 21 FE 3d1+ -0.2380 0.0097 0.2809 0.0067 0.3492 -0.2798 -0.0137 0.6631 0.0793 1.1029 22 FE 3d1+ 0.0093 -0.0033 -0.0935 0.0119 0.1508 0.0786 0.0013 -0.0037 -0.0001 0.0121 23 FE 3d2+ -0.9878 -0.0303 -0.7519 -0.0175 -0.3624 0.0426 -0.0056 -0.5415 -0.0432 0.1862 24 FE 3d2+ -0.3236 -0.0098 -0.2054 0.0240 0.4591 -0.0355 0.0109 0.9107 0.0732 -0.3205 25 FE 3d2+ -0.0214 0.0043 0.1195 -0.0018 0.0429 -0.1273 -0.0014 0.3260 0.0302 0.0045 26 FE 4f0 0.0001 -0.0022 -0.0001 0.0124 -0.0001 0.0000 0.0165 0.0009 -0.0250 -0.0013 27 FE 4f1+ 0.0007 0.0000 0.0003 -0.0017 -0.0090 0.0011 -0.0006 -0.0054 0.0011 -0.0229 28 FE 4f2+ 0.0000 -0.0001 -0.0010 0.0004 -0.0137 -0.0010 0.0010 0.0038 -0.0023 0.0113 29 FE 4f3+ 0.0000 -0.0002 0.0000 0.0025 -0.0022 -0.0008 0.0003 0.0061 -0.0096 -0.0025 30 H1 1s 0.0123 0.0187 -0.0349 0.0392 -0.0370 0.3294 -0.2647 0.0512 -0.0222 -0.0767 31 H1 1s 0.0124 0.0032 -0.0603 0.1702 -0.0244 0.4053 -0.1825 0.0359 -0.0038 -0.0819 32 H2 1s -0.0125 0.0405 0.0330 0.0596 0.0292 -0.3392 -0.5199 -0.0437 -0.0649 0.0176 33 H2 1s -0.0126 0.0125 0.0599 0.3096 -0.0039 -0.4207 -0.3556 -0.0353 -0.0198 0.0344 34 O1 1s 0.0048 0.0043 -0.0643 -0.2064 -0.1002 0.1918 -0.2670 0.3111 -0.1629 -0.5435 35 O1 1s -0.0027 -0.0262 0.0981 0.0346 0.0820 -0.1387 0.1026 -0.0258 -0.0893 -0.0365 36 O1 2px 0.0168 0.0258 -0.0807 -0.4453 -0.0881 -0.6469 0.2888 -0.0523 0.1439 -0.2812 37 O1 2px 0.0167 0.0352 -0.0867 0.0087 0.0289 0.1578 -0.1216 -0.0166 -0.0795 0.0724 38 O1 2px 0.0017 0.0175 0.0016 -0.0979 0.0206 0.0331 -0.0842 -0.0515 -0.0658 0.1761 39 O23 1s -0.0051 0.0148 0.0634 -0.4036 0.1254 -0.1718 -0.5336 -0.2632 -0.4026 0.3194 40 O23 1s 0.0028 -0.0621 -0.0954 0.0759 -0.0856 0.1449 0.2129 0.0528 -0.1825 -0.0533 41 O23 2px -0.1086 -0.0288 -0.0424 0.4522 0.8448 -0.3496 -0.2781 -0.3407 -0.1970 -0.5075 42 O23 2px -0.1107 -0.0391 -0.0378 -0.0165 -0.4661 0.0808 0.1235 0.4024 0.1209 0.5014 43 O23 2px -0.0364 -0.0147 0.0920 0.0983 -0.1927 -0.0232 0.0834 0.2498 0.0916 0.4652 44 O23 2py 0.0824 -0.0509 -0.0651 0.6776 -0.6650 -0.5956 -0.4761 0.1889 -0.2600 -0.0181 45 O23 2py 0.0833 -0.0688 -0.0743 0.0220 0.3031 0.1421 0.2098 -0.2760 0.1081 -0.2787 46 O23 2py 0.0229 -0.0328 -0.0494 0.1885 0.1129 0.0468 0.1475 -0.2294 0.0840 -0.1402 47 N1 1s 0.0033 -0.0011 -0.0190 0.0571 0.0164 0.0021 0.0157 -0.0560 0.1397 -0.0217 48 N1 2px -0.0207 0.0000 0.0555 -0.1237 -0.0035 -0.0241 -0.0314 0.1825 -0.2588 0.0590 49 N1 2px -0.0040 0.0138 0.1131 -0.1104 -0.0547 -0.0136 -0.0459 -0.0746 -0.1159 0.3340 50 N1 2py -0.0024 0.0004 0.0996 -0.2172 -0.0837 -0.0079 -0.0552 0.1285 -0.4653 0.0909 51 N1 2py -0.0245 0.0226 0.1531 -0.1892 -0.0017 -0.1114 -0.0785 0.2265 -0.1723 0.2540 52 N1 2pz -0.0138 0.0177 0.0811 -0.1782 -0.0253 -0.0174 -0.0916 0.1553 -0.3214 0.1031 53 N1 2pz -0.0126 -0.0101 0.1284 -0.2058 -0.0778 -0.0704 0.0193 0.1273 -0.3438 0.2444 54 N2 1s -0.0034 0.0003 0.0191 0.0269 -0.0205 -0.0056 0.0083 0.0362 0.0757 -0.0322 55 N2 2px -0.0126 0.0053 0.1142 0.1170 -0.0921 -0.0338 0.0327 0.1289 0.2885 -0.0644 56 N2 2px -0.0233 -0.0033 0.1903 0.0990 -0.0473 -0.1092 0.0375 0.1190 0.1283 0.2553 57 N2 2pz 0.0139 0.0050 -0.0818 -0.0853 0.0380 0.0265 -0.0465 -0.1101 -0.1786 0.0498 58 N2 2pz 0.0128 -0.0118 -0.1281 -0.0905 0.0924 0.0820 0.0145 -0.0645 -0.1874 -0.1702 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0094 0.0070 0.0036 0.0035 0.0027 0.0026 0.0022 0.0021 0.0020 0.0020 1 FE 1s 0.0969 -0.0023 0.0097 -0.2367 -0.0859 -0.3497 0.0000 0.0309 -0.4912 -0.2780 2 FE 1s 0.3212 -0.0070 0.0366 -0.9034 -0.3530 -1.4509 -0.0062 0.1363 -2.1347 -1.2312 3 FE 1s -0.0721 -0.0001 -0.0172 0.4744 0.2680 1.1487 0.0267 -0.1347 1.9830 1.2225 4 FE 1s -1.3833 0.0127 -0.1495 3.1803 0.3573 1.3070 0.2664 -0.0578 -1.4442 -0.7411 5 FE 1s 0.6908 -0.0040 0.0660 -1.4086 -0.1511 -0.5841 -0.1471 0.0454 0.5912 0.1723 6 FE 1s -0.0844 0.0014 -0.0041 0.0843 0.0025 0.0006 -0.0007 0.0048 -0.0915 -0.0429 7 FE 2px 0.0121 0.0769 -0.0248 -0.0011 0.1225 -0.0315 0.0100 0.0201 -0.0027 0.0103 8 FE 2px 0.1078 0.7045 -0.2514 -0.0105 1.3404 -0.3454 0.1320 0.2440 -0.0370 0.1280 9 FE 2px -0.0723 -0.5721 0.2617 0.0125 -1.6545 0.4241 -0.1767 -0.3158 0.0444 -0.1535 10 FE 2px -0.1307 -0.8566 -0.5337 -0.0313 0.5177 -0.1725 0.5244 -0.0939 0.1709 -0.3775 11 FE 2px -0.0530 0.0808 0.3556 0.0187 0.0759 -0.0105 -0.0080 0.0734 -0.0102 0.0370 12 FE 2pz 0.0711 -0.0010 -0.0004 -0.0184 0.0316 0.1231 0.0101 -0.0026 -0.0665 -0.0296 13 FE 2pz 0.6230 -0.0086 -0.0050 -0.1921 0.3456 1.3469 0.1205 -0.0324 -0.7934 -0.3653 14 FE 2pz -0.4085 0.0033 0.0064 0.2276 -0.4315 -1.6783 -0.1679 0.0450 1.0890 0.4758 15 FE 2pz -0.8177 0.0149 -0.0302 0.5714 0.0483 0.1487 0.1087 0.0091 -1.3720 -0.4873 16 FE 2pz 0.1976 -0.0037 0.0148 -0.3086 0.0569 0.2941 0.0660 -0.0509 0.3876 0.2444 17 FE 3d0 0.4192 -0.0160 -0.0041 0.0335 0.0291 0.1109 -0.0006 -0.0038 0.0386 0.0122 18 FE 3d0 -0.6734 0.0251 0.0066 -0.0514 -0.0526 -0.1956 0.0224 0.0022 -0.1417 -0.0405 19 FE 3d0 -0.0443 0.0107 0.0055 -0.1907 0.0515 0.0928 -0.2071 0.0641 0.4618 -0.0269 20 FE 3d1+ -0.1367 0.2793 -0.0237 0.0052 -0.0987 0.0218 0.0347 -0.0465 0.0192 -0.0514 21 FE 3d1+ 0.2618 -0.7186 -0.2559 -0.0242 0.3893 -0.0772 -0.1963 0.2199 -0.1023 0.2728 22 FE 3d1+ 0.0078 0.1489 0.1039 0.0099 -0.3019 0.0906 -0.2079 0.0338 -0.0880 0.1176 23 FE 3d2+ 0.0273 -0.4955 0.0654 0.0007 0.1486 -0.0376 0.0220 0.0118 0.0042 -0.0017 24 FE 3d2+ -0.0406 1.1814 0.0142 0.0078 -0.4827 0.1176 -0.0150 -0.0895 0.0137 -0.0593 25 FE 3d2+ -0.0027 -0.2617 -0.0136 -0.0076 0.3413 -0.0996 0.1418 -0.0138 0.0487 -0.1001 26 FE 4f0 0.0115 -0.0016 -0.0019 -0.0201 0.0003 -0.1213 -0.3146 0.1238 -0.1369 -0.1227 27 FE 4f1+ -0.0008 -0.0060 -0.0176 -0.0021 -0.0823 0.0828 -0.1914 1.2033 -0.1925 0.4560 28 FE 4f2+ -0.0023 0.0139 0.0270 0.0060 -0.1930 0.0074 1.0222 0.5728 0.3181 -0.5407 29 FE 4f3+ -0.0054 -0.0090 0.0100 0.0085 -0.1109 -0.0510 0.7927 -0.3139 -0.4855 0.9625 30 H1 1s 0.0505 -0.0928 -0.0491 0.0852 -0.1728 0.1338 -0.1639 0.1003 0.0610 0.2162 31 H1 1s 0.0356 -0.0596 0.0240 -0.0401 -0.1931 0.0124 -0.1914 0.1734 -0.1742 0.1518 32 H2 1s 0.1549 0.0903 0.0388 0.1657 0.2155 0.0745 0.1368 -0.1135 0.3360 -0.0277 33 H2 1s 0.1296 0.0587 -0.0184 -0.1019 0.1561 -0.1745 0.1683 -0.1541 -0.0818 -0.2196 34 O1 1s 0.1798 -0.1913 -0.3326 -0.1283 0.5386 -0.5866 -0.0249 0.0839 -0.2004 0.1123 35 O1 1s 0.1222 -0.1423 -0.2870 -0.1633 0.5511 -0.5547 -0.1248 0.0850 -0.3704 0.2590 36 O1 2px -0.0485 0.0494 -0.0747 -0.0309 -0.0107 -0.0819 -0.0961 0.0786 -0.0473 0.1296 37 O1 2px -0.0608 0.2151 0.1753 0.0629 0.0360 0.0715 0.3420 -0.2826 0.1982 -0.4929 38 O1 2px -0.0327 0.1403 -0.1090 0.1311 -0.0484 0.2838 0.0516 -0.1617 0.1503 0.0108 39 O23 1s 0.7132 0.1633 0.3559 -0.1933 -0.8862 -0.7053 0.0876 -0.0753 -0.2983 -0.1476 40 O23 1s 0.2494 0.1177 0.3145 -0.2645 -0.8947 -0.6627 0.3276 -0.1281 -0.4832 -0.2070 41 O23 2px -0.1524 -0.3661 -0.0325 0.0264 0.1552 0.0610 -0.0147 0.0446 -0.0185 0.0179 42 O23 2px 0.2244 0.6886 0.0917 -0.0515 -0.3297 -0.0510 0.0977 -0.1460 0.0380 -0.0447 43 O23 2px 0.2077 0.2567 -0.2176 -0.1554 -0.0975 -0.2637 -0.1224 -0.0951 -0.1415 -0.0759 44 O23 2py -0.0247 0.2721 -0.0752 0.0509 -0.0143 0.1801 -0.1126 0.0698 -0.0530 0.0627 45 O23 2py 0.0663 -0.1633 0.1630 -0.1006 0.0993 -0.2738 0.4396 -0.2946 0.1471 -0.2188 46 O23 2py 0.1045 0.0132 0.0228 -0.2389 -0.2209 -0.4356 -0.0001 -0.0380 -0.1801 -0.2247 47 N1 1s 0.1420 0.0245 -0.2107 0.2437 -0.0581 -0.0579 0.0014 -0.0071 -0.0075 -0.0227 48 N1 2px -0.2191 -0.0671 0.3489 -0.3701 0.1442 0.0684 0.0072 0.0324 -0.0206 0.0054 49 N1 2px -0.0946 -0.1133 -0.6430 0.8123 -0.1517 -0.0020 -0.0342 0.0377 -0.3258 -0.1743 50 N1 2py -0.3855 -0.1639 0.5826 -0.6409 0.2088 0.1318 -0.0137 0.0339 -0.0386 0.0225 51 N1 2py -0.2499 -0.4969 -1.0266 1.4034 0.0060 -0.0796 0.0584 -0.0381 -0.5242 -0.4338 52 N1 2pz -0.3983 -0.1145 0.4733 -0.5554 0.1655 0.1270 -0.0149 0.0442 -0.0975 0.0052 53 N1 2pz -0.1393 -0.3525 -0.8599 1.2497 -0.0729 -0.2573 0.1421 0.0130 -0.6929 -0.3215 54 N2 1s 0.0656 -0.0324 0.1941 0.1350 0.0350 -0.0414 -0.0099 0.0125 -0.0133 0.0035 55 N2 2px 0.2171 -0.2027 0.6280 0.4090 0.1828 -0.1393 -0.0229 0.0512 -0.0087 0.0495 56 N2 2px 0.2205 -0.4869 -1.0956 -0.8940 -0.0830 0.0441 0.0763 -0.0788 0.3580 0.1367 57 N2 2pz -0.1983 0.1374 -0.4353 -0.3052 -0.1080 0.1012 0.0296 -0.0475 -0.0178 -0.0574 58 N2 2pz -0.1254 0.3397 0.7743 0.6817 -0.0122 -0.1184 -0.0310 -0.0050 -0.3847 -0.0996 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1543 0.0091 0.4000 -0.0068 0.0042 0.0291 -0.2960 0.0838 0.0040 0.0076 2 FE 1s -0.7030 0.0421 1.8766 -0.0282 0.0240 0.1606 -1.6386 0.4289 0.0254 0.0409 3 FE 1s 0.7726 -0.0430 -1.9732 0.0246 -0.0364 -0.2282 2.3013 -0.3008 -0.0443 -0.0527 4 FE 1s -0.8348 -0.0265 0.6041 0.0420 0.1472 0.6817 -7.4506 2.3389 0.1661 0.2183 5 FE 1s 0.0648 0.0070 -0.2750 -0.0233 -0.0456 -0.1821 2.3142 -1.9681 -0.0516 -0.0860 6 FE 1s 0.0204 0.0022 0.0238 -0.0012 -0.0026 -0.0177 0.1474 0.0632 -0.0015 -0.0006 7 FE 2px -0.0021 0.0475 -0.0009 0.0062 0.0005 -0.0001 -0.0003 0.0003 -0.0061 0.0030 8 FE 2px -0.0269 0.6514 -0.0132 0.1666 0.0912 -0.0291 -0.0029 0.0031 -0.1489 0.2142 9 FE 2px 0.0336 -0.9428 0.0210 -0.2843 -0.2066 -0.0085 -0.0033 -0.0043 0.3055 -0.4314 10 FE 2px 0.0990 0.5893 -0.0298 2.0852 1.4242 0.9725 0.1352 0.0086 -0.0890 1.1348 11 FE 2px -0.0083 0.1057 -0.0028 -0.1905 0.1032 0.0634 0.0180 -0.0037 0.0389 1.2614 12 FE 2pz 0.0053 -0.0010 -0.0154 -0.0006 0.0003 0.0004 -0.0026 0.0053 0.0002 -0.0001 13 FE 2pz 0.0602 -0.0053 -0.2116 -0.0104 0.0009 -0.0107 0.0985 -0.0936 0.0015 0.0027 14 FE 2pz -0.0973 0.0082 0.3404 0.0137 0.0001 0.0250 -0.2170 0.0547 0.0005 -0.0049 15 FE 2pz 0.3316 -0.0029 0.0728 -0.0224 -0.0452 -0.2249 2.1505 0.8350 -0.0600 -0.0409 16 FE 2pz -0.0743 -0.0050 0.0833 0.0251 0.0266 0.1688 -1.8169 0.4013 0.0120 0.0279 17 FE 3d0 0.0092 0.0037 0.1642 -0.0013 -0.0015 -0.0139 0.1335 0.1201 -0.0005 -0.0020 18 FE 3d0 -0.0496 -0.0125 -0.5154 0.0037 0.0075 0.0475 -0.4560 -0.3903 0.0021 0.0094 19 FE 3d0 0.0463 0.0298 0.5978 -0.0320 -0.0217 -0.0990 1.1205 -0.3616 0.0371 -0.0381 20 FE 3d1+ 0.0139 0.0274 -0.0037 0.3132 0.0448 0.0187 0.0037 0.0010 0.0749 -0.1224 21 FE 3d1+ -0.0720 0.0623 0.0080 -1.4845 -0.3537 -0.2787 -0.0404 -0.0045 -0.5320 0.5196 22 FE 3d1+ -0.0433 0.5255 -0.0068 0.8249 -0.8302 -1.1513 -0.1354 -0.0007 1.1987 -1.7345 23 FE 3d2+ 0.0010 -0.0898 0.0028 -0.0751 0.0226 -0.1778 -0.0197 -0.0025 -0.0423 -0.1304 24 FE 3d2+ 0.0143 0.2119 -0.0097 0.5101 0.0165 0.8165 0.0928 0.0084 0.2667 0.5314 25 FE 3d2+ 0.0288 -0.7175 0.0222 -0.2270 0.9880 -2.0725 -0.2269 -0.0052 -0.5173 -1.5770 26 FE 4f0 1.3351 0.0247 -0.0203 -0.0081 0.0051 0.0171 -0.1719 -0.0892 0.0003 0.0016 27 FE 4f1+ -0.1177 -0.3925 0.0093 0.2443 0.1211 0.1246 0.0155 0.0028 0.0242 -0.0112 28 FE 4f2+ 0.1657 0.2422 -0.0070 -0.2695 -0.1863 -0.0332 -0.0068 0.0025 0.0177 -0.0605 29 FE 4f3+ 0.2282 -0.0355 0.0663 0.0201 0.0019 0.0053 -0.0386 -0.1206 0.0028 -0.0020 30 H1 1s 0.0075 0.6941 0.5953 -0.4228 0.5165 0.0719 0.1733 -0.1043 -0.0569 -0.1601 31 H1 1s 0.0458 0.4201 -0.0302 0.0842 -1.3139 -0.6801 0.3234 0.5361 -1.0476 0.8043 32 H2 1s 0.1647 -0.6495 1.2293 0.4438 -0.5214 -0.1172 0.3231 -0.2315 0.0479 0.1779 33 H2 1s 0.2514 -0.4242 -0.0154 -0.0961 1.2536 0.5558 0.8693 1.1226 0.9167 -0.9395 34 O1 1s 0.0043 -0.2776 -0.3456 -0.8684 -0.3972 -0.2379 0.3441 0.2508 0.6745 -0.3687 35 O1 1s 0.0652 -0.4185 -0.5571 -1.4484 -0.8302 -0.3898 0.6583 0.5151 1.6092 -1.0064 36 O1 2px 0.0067 0.2742 0.1266 -0.1906 -0.3098 -0.2017 0.0616 0.2403 -0.2729 0.0716 37 O1 2px -0.0825 -0.8878 -0.4518 0.9841 0.9169 0.8375 -0.5171 -0.8295 0.9027 -0.1542 38 O1 2px -0.0352 -0.2187 0.0215 0.3105 -0.2896 0.5452 -1.0193 0.5838 0.4838 -0.6309 39 O23 1s 0.0787 0.2522 -0.7427 0.8551 0.3901 0.1026 0.7722 0.5044 -0.6459 0.4016 40 O23 1s 0.2885 0.3743 -1.2040 1.4365 0.8188 0.1279 1.4612 1.0302 -1.5628 1.0793 41 O23 2px -0.0497 0.1753 -0.1401 -0.0683 -0.2923 0.2820 -0.0667 -0.2377 -0.2874 -0.2155 42 O23 2px 0.2397 -0.5193 0.4844 0.3426 0.6511 -0.7583 0.5641 0.8275 0.8682 0.4109 43 O23 2px 0.0549 -0.5929 0.0029 -0.2086 -0.6017 -0.7836 0.9473 -0.5647 -0.0352 -3.4541 44 O23 2py -0.0957 0.2108 -0.2376 -0.1883 -0.1738 -0.3562 -0.1905 -0.4211 -0.1135 0.2265 45 O23 2py 0.4574 -0.7029 0.8268 0.9650 0.6167 1.1583 1.2112 1.4565 0.3917 -0.4940 46 O23 2py 0.1221 0.1083 -0.0431 0.4426 -0.0652 0.7637 1.9481 -0.9922 0.4706 1.1428 47 N1 1s -0.0132 -0.0589 -0.0283 -0.0300 -0.0056 -0.0243 0.0265 -0.0551 -0.0110 -0.0023 48 N1 2px -0.0104 0.1356 0.0776 0.1326 0.2893 -0.2581 -0.2016 -0.2093 -0.7121 -0.5362 49 N1 2px -0.0570 -0.0210 0.0914 -0.3924 0.0293 0.4835 -0.0331 0.0154 -0.9055 0.1781 50 N1 2py -0.0190 0.1485 0.1352 0.0228 -0.2792 0.5180 -0.2682 -0.3374 0.3028 0.2404 51 N1 2py -0.0624 -0.1531 0.1599 0.2569 0.2969 -0.3510 -0.1948 0.0475 0.0493 -0.2281 52 N1 2pz 0.0025 0.1655 0.0552 0.0287 -0.1110 -0.3551 0.4299 0.4034 0.3669 0.0778 53 N1 2pz -0.0844 -0.0715 -0.3227 -0.0324 0.1917 -0.0489 -0.0077 0.4516 -0.1564 0.2069 54 N2 1s -0.0104 0.0548 -0.0156 0.0274 0.0040 0.0257 0.0164 -0.0256 0.0092 -0.0035 55 N2 2px -0.0070 0.1864 -0.0836 0.0829 -0.0993 0.2606 0.2044 0.2047 -0.0856 -0.0527 56 N2 2px 0.0671 -0.1403 -0.0910 0.0531 0.2747 -0.0920 0.0760 -0.0244 -0.4296 -0.1019 57 N2 2pz 0.0195 -0.1604 0.0306 -0.0315 0.1062 0.2804 0.2565 0.2082 -0.3619 -0.0716 58 N2 2pz -0.0594 0.0406 -0.1630 0.0291 -0.1788 0.0467 -0.0072 0.2335 0.1512 -0.1720 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.1187 0.0029 -0.0135 0.1903 -0.0891 0.0163 -0.0004 -0.0002 0.0269 -0.0001 2 FE 1s 0.7189 0.0177 -0.0867 1.2356 -0.6598 -0.1075 0.0121 -0.0046 -0.0609 -0.0021 3 FE 1s -1.1305 -0.0265 0.1429 -2.1494 1.0934 0.1167 -0.0180 0.0085 0.0895 0.0037 4 FE 1s 5.6775 0.0917 -0.1430 2.4842 0.2727 0.7369 0.0082 -0.0141 1.0309 0.0189 5 FE 1s -2.0946 -0.0377 -0.0041 0.4076 0.0527 2.0246 -0.0742 0.0018 1.8657 -0.0102 6 FE 1s -0.0189 0.0011 -0.0009 -0.0263 -0.1221 -0.9191 0.0362 0.0001 -0.5979 0.0000 7 FE 2px -0.0001 0.0075 -0.0161 -0.0004 0.0004 0.0011 -0.0173 -0.0726 0.0037 -0.0553 8 FE 2px -0.0034 -0.0462 0.1679 0.0078 -0.0029 0.0036 0.0176 0.0166 0.0019 -0.0090 9 FE 2px 0.0074 0.0277 -0.3668 -0.0181 0.0097 -0.0059 -0.0495 -0.1042 0.0004 -0.0558 10 FE 2px -0.0477 0.4973 0.6046 0.0291 -0.0260 0.0309 0.5643 0.2917 -0.0124 -0.4421 11 FE 2px -0.0372 0.2600 -0.4837 -0.0162 -0.0058 -0.0293 -0.8269 0.3921 0.0182 0.3425 12 FE 2pz 0.0013 0.0002 -0.0008 0.0058 0.0034 0.1303 -0.0066 -0.0007 0.1266 -0.0006 13 FE 2pz 0.0982 0.0009 0.0118 -0.2099 0.0598 -0.1035 0.0024 -0.0005 0.0062 -0.0004 14 FE 2pz -0.1431 -0.0002 -0.0366 0.6303 -0.2233 0.3549 -0.0117 -0.0007 0.1294 0.0000 15 FE 2pz -1.3536 -0.0209 0.1547 -2.9798 0.3233 -2.0367 0.0728 0.0083 -1.2058 -0.0053 16 FE 2pz 0.4697 0.0079 0.0405 -0.6252 1.1019 2.5056 -0.1335 -0.0016 0.9217 -0.0177 17 FE 3d0 -0.0338 -0.0003 -0.0050 0.0400 -0.1357 0.0222 -0.0001 0.0000 0.0204 0.0002 18 FE 3d0 0.1715 0.0016 0.0263 -0.2028 0.7230 -0.1297 0.0009 0.0019 -0.0717 0.0016 19 FE 3d0 -0.1342 -0.0054 -0.1998 1.7722 -4.9362 1.2120 -0.0311 -0.0303 -0.0855 -0.0528 20 FE 3d1+ 0.0011 0.0351 0.0119 0.0007 -0.0015 -0.0016 -0.0356 0.0256 0.0008 -0.0046 21 FE 3d1+ 0.0024 -0.2058 0.0138 0.0012 0.0047 0.0084 0.1762 -0.1671 -0.0036 0.0643 22 FE 3d1+ 0.0258 -1.5411 0.0220 0.0060 0.0140 0.0088 0.2039 0.6755 -0.0041 -0.1373 23 FE 3d2+ 0.0041 -0.0733 0.0819 0.0039 -0.0003 0.0001 0.0057 -0.0408 -0.0003 -0.0004 24 FE 3d2+ -0.0201 0.4494 -0.4790 -0.0246 0.0055 -0.0021 -0.0511 0.2043 0.0019 -0.0533 25 FE 3d2+ 0.0459 -2.0471 3.0473 0.1653 -0.0708 0.0300 0.5017 0.1178 -0.0210 1.2873 26 FE 4f0 0.0345 0.0016 -0.0061 0.1364 0.0119 0.0260 -0.0016 -0.0014 0.0085 0.0004 27 FE 4f1+ -0.0003 0.0261 0.0233 -0.0013 -0.0004 0.0012 0.0312 0.0122 -0.0005 -0.0013 28 FE 4f2+ 0.0029 -0.0489 -0.0305 -0.0006 0.0002 0.0024 0.0232 0.0127 0.0001 -0.0138 29 FE 4f3+ -0.0197 -0.0005 -0.0095 0.1511 -0.0606 0.0135 -0.0004 -0.0006 -0.0047 -0.0013 30 H1 1s 0.1283 -0.0917 0.3620 -0.2297 0.3360 0.0203 0.3219 -0.2797 0.1420 -0.3501 31 H1 1s -1.5272 -0.0745 -0.0921 -0.2435 -0.0789 -0.7174 -1.3447 1.1980 -0.7877 2.0340 32 H2 1s 0.2602 0.0861 -0.2917 -0.4979 0.6798 -0.0080 -0.3138 0.2833 0.2945 0.3562 33 H2 1s -3.1051 0.0532 0.1028 -0.5331 -0.0909 -1.2517 1.3680 -1.1860 -1.6136 -2.0409 34 O1 1s 0.4199 -0.2472 -0.6989 -0.8752 -0.0653 0.0913 0.0186 -0.0306 -0.0153 -0.2489 35 O1 1s 0.8626 -0.5430 -1.6272 -2.0029 0.1345 0.2133 0.2365 -0.2298 0.0682 -0.9977 36 O1 2px -0.2432 -0.1052 0.1206 -0.2228 0.1132 -0.0501 0.0356 -0.0102 -0.0116 0.0195 37 O1 2px 0.9556 0.5047 -0.4480 1.2856 -0.7055 0.3505 -0.0606 -0.0048 0.1425 -0.2391 38 O1 2px 1.0462 0.1409 -0.3215 0.1619 -0.3016 1.0637 1.6501 -1.2675 0.7754 -2.4515 39 O23 1s 0.8383 0.2414 0.8164 -1.6245 -0.2193 0.1909 -0.0320 0.0301 -0.0371 0.2427 40 O23 1s 1.7228 0.5309 1.9183 -3.7099 0.0571 0.4181 -0.2636 0.2298 0.1244 0.9858 41 O23 2px 0.2650 0.2760 0.2084 0.2395 -0.1215 0.0512 -0.0326 -0.0063 0.0113 0.0327 42 O23 2px -1.0181 -0.8783 -0.5151 -1.3365 0.7305 -0.3453 0.2206 0.0722 -0.1430 -0.1843 43 O23 2px -0.9426 -0.6382 2.1701 -0.0993 0.3146 -0.9450 1.1589 -0.9899 -0.8132 -0.8117 44 O23 2py 0.4297 -0.2753 -0.0265 0.4005 -0.2000 0.0953 0.0559 -0.0116 0.0187 0.0014 45 O23 2py -1.6980 1.0587 0.0530 -2.2840 1.2341 -0.6292 -0.1724 -0.0259 -0.2405 -0.1562 46 O23 2py -1.8519 0.4869 -1.5540 -0.4255 0.6314 -1.6541 1.3270 -0.8681 -1.3817 -2.3526 47 N1 1s -0.0986 0.0022 -0.0734 0.0419 0.0781 1.1141 0.3459 -0.8601 -1.0190 0.7503 48 N1 2px -0.1033 0.1403 -0.9626 -0.3192 -0.1354 0.1032 0.5604 0.5040 -0.0078 0.1640 49 N1 2px 0.0497 1.0289 -1.2084 0.0273 -0.6996 -0.1261 -0.8435 -0.9211 -0.1460 -0.4036 50 N1 2py -0.2408 -0.4957 0.2685 -0.4628 -0.2766 0.0916 -0.6179 -0.5660 0.0162 0.0119 51 N1 2py 0.0540 -1.2466 1.0599 0.2204 -1.2712 -0.0742 1.1772 0.7367 -0.3148 0.2068 52 N1 2pz 0.2349 0.5168 0.1494 0.5882 0.5473 0.2429 0.4488 0.1458 -0.5239 0.0979 53 N1 2pz 0.4204 0.7423 0.2988 0.2262 1.5764 -1.3383 -0.4682 -0.4174 0.5909 -0.1396 54 N2 1s -0.0478 -0.0044 0.0704 0.0260 0.0315 0.5286 -0.4542 0.8532 -0.4980 -0.7399 55 N2 2px 0.1430 -0.3539 -0.2791 0.2605 0.1602 -0.0876 -0.2474 -0.2415 0.0035 0.0765 56 N2 2px -0.0167 -0.5689 0.3843 -0.0704 0.7142 0.1084 0.5796 0.1942 0.1506 0.0212 57 N2 2pz 0.1429 -0.5127 -0.1762 0.2828 0.2721 0.0812 -0.4879 -0.1548 -0.2483 -0.1226 58 N2 2pz 0.2214 -0.7310 -0.2500 0.0998 0.8013 -0.6243 0.5849 0.4470 0.2773 0.2215 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0416 -0.0019 -0.0765 -0.0016 -0.0059 -0.0019 2.4263 -0.1150 2 FE 1s 0.1282 -0.0002 0.0244 -0.0101 -0.0589 0.0004 2.4876 -0.1323 3 FE 1s -0.3238 -0.0014 -0.1374 0.0167 0.1001 -0.0032 -1.5560 0.1082 4 FE 1s 2.2269 0.0313 1.8865 -0.0295 -0.1709 -0.0032 1.3347 -0.2727 5 FE 1s -1.0196 0.0072 0.7894 -0.0756 -0.4775 0.0145 -0.5360 -1.8966 6 FE 1s 0.2320 -0.0028 -0.2804 0.0270 0.1672 -0.0062 0.1272 1.9280 7 FE 2px 0.0006 0.1125 -0.0007 1.7071 -0.2373 0.3525 0.0008 -0.0003 8 FE 2px -0.0003 0.0251 0.0005 1.1624 -0.1614 0.2528 0.0005 -0.0002 9 FE 2px 0.0021 0.0966 -0.0026 -0.6725 0.0929 -0.1631 -0.0002 0.0000 10 FE 2px 0.0018 -0.5898 0.0103 -0.0102 0.0222 1.4221 0.0016 0.0015 11 FE 2px -0.0080 -0.2266 -0.0023 0.8200 -0.1673 -3.7322 -0.0046 -0.0027 12 FE 2pz -0.0248 0.0027 0.0428 0.2461 1.7405 -0.0231 -0.0155 0.0041 13 FE 2pz -0.0328 0.0019 0.0101 0.1718 1.2113 -0.0168 -0.0313 0.0010 14 FE 2pz 0.0763 -0.0011 0.0273 -0.1070 -0.7470 0.0119 0.0707 0.0029 15 FE 2pz -0.6935 -0.0042 -0.5080 0.0936 0.6013 -0.0157 -0.3150 -0.1753 16 FE 2pz -2.2892 -0.0279 -1.1343 -0.0538 -0.3372 0.0180 -0.1740 0.2154 17 FE 3d0 0.0047 0.0002 0.0086 0.0000 0.0012 0.0003 -0.0004 0.0013 18 FE 3d0 0.0234 -0.0018 -0.1213 0.0061 0.0361 -0.0020 -0.0250 0.0139 19 FE 3d0 -1.5563 0.0256 2.2863 -0.0569 -0.3469 0.0128 0.2573 -0.3587 20 FE 3d1+ 0.0003 -0.0033 0.0002 -0.0037 0.0003 -0.0090 0.0000 0.0000 21 FE 3d1+ -0.0018 0.0427 -0.0013 0.0471 -0.0060 0.0271 0.0002 0.0000 22 FE 3d1+ 0.0050 0.1383 -0.0002 -0.1213 0.0230 0.4259 0.0003 -0.0002 23 FE 3d2+ -0.0001 -0.0016 -0.0003 0.0003 0.0000 0.0005 0.0000 -0.0001 24 FE 3d2+ 0.0010 0.0291 0.0009 -0.0249 0.0033 0.0062 0.0002 0.0006 25 FE 3d2+ -0.0267 -1.0458 0.0162 0.4437 -0.0722 -0.9720 -0.0019 -0.0008 26 FE 4f0 -0.0003 0.0004 0.0003 -0.0015 -0.0054 0.0007 0.0085 0.0030 27 FE 4f1+ -0.0006 0.0054 0.0002 -0.0020 -0.0006 0.0026 0.0000 0.0001 28 FE 4f2+ 0.0009 0.0040 -0.0005 0.0034 0.0000 -0.0071 0.0000 0.0000 29 FE 4f3+ -0.0135 -0.0007 -0.0011 0.0009 -0.0041 -0.0004 0.0066 0.0027 30 H1 1s 0.1463 -0.1330 0.1925 0.0165 -0.0167 0.0289 -0.0042 -0.0018 31 H1 1s -0.6978 0.6339 -1.3587 0.3115 0.1034 -0.8177 -0.1397 0.0830 32 H2 1s 0.2780 0.1439 0.3915 -0.0222 -0.0280 -0.0332 -0.0089 -0.0027 33 H2 1s -1.2952 -0.6982 -2.7490 -0.2375 0.3662 0.8232 -0.2750 0.1625 34 O1 1s -0.1602 0.1947 0.1486 -0.0721 0.0136 0.1322 -0.0487 0.0298 35 O1 1s -0.2835 0.5150 0.5330 -0.2950 0.0864 0.4795 -0.1387 0.0637 36 O1 2px -0.0187 0.0084 -0.0156 0.0331 -0.0082 -0.0047 -0.0156 -0.0051 37 O1 2px 0.1632 -0.1191 0.2404 -0.1355 -0.0477 0.1008 0.1558 0.0178 38 O1 2px 0.3484 -0.3282 1.5142 -0.7644 -0.0832 2.7060 0.1816 -0.3023 39 O23 1s -0.3423 -0.1882 0.3077 0.0746 -0.0078 -0.1357 -0.0983 0.0600 40 O23 1s -0.6370 -0.4901 1.1041 0.3150 0.0289 -0.4922 -0.2804 0.1289 41 O23 2px 0.0178 -0.0162 0.0160 0.0086 0.0029 0.0429 0.0157 0.0051 42 O23 2px -0.1561 0.0435 -0.2421 -0.0017 0.0650 -0.2578 -0.1560 -0.0178 43 O23 2px -0.2879 -0.9864 -1.5205 -0.6160 0.3578 2.8648 -0.1744 0.3024 44 O23 2py 0.0317 0.0189 0.0262 0.0339 0.0009 -0.0291 0.0272 0.0086 45 O23 2py -0.2717 -0.1699 -0.4118 -0.1149 0.1378 0.2548 -0.2697 -0.0298 46 O23 2py -0.4924 0.1129 -2.6654 -0.4035 0.4735 1.4654 -0.3047 0.5229 47 N1 1s 0.6811 -0.0739 0.0519 0.0104 -0.0395 -0.1496 0.0217 0.1615 48 N1 2px 0.2468 -0.8975 -0.1064 0.1238 -0.0045 -0.1791 0.0054 0.0460 49 N1 2px -0.5560 2.2283 0.4624 -0.5447 0.0836 1.1876 0.0670 -0.2843 50 N1 2py 0.4328 0.1070 -0.2088 -0.0311 0.0281 0.0585 0.0097 0.0787 51 N1 2py -0.9877 -0.4659 0.8620 0.1593 -0.0287 -0.0371 0.1128 -0.4926 52 N1 2pz -0.7055 0.4351 0.3382 0.0211 0.0021 -0.1213 0.0074 0.0381 53 N1 2pz 2.6188 -0.9182 -1.3003 -0.0712 0.1970 0.6858 0.0474 -0.1748 54 N2 1s 0.3574 0.0762 0.0234 -0.0175 -0.0143 0.1513 0.0109 0.0803 55 N2 2px -0.2456 -0.3537 0.1255 0.0291 -0.0184 -0.0393 -0.0058 -0.0460 56 N2 2px 0.5564 0.6952 -0.5040 -0.1309 0.0313 0.5614 -0.0641 0.2857 57 N2 2pz -0.3438 -0.4320 0.1791 -0.0195 0.0077 0.1205 0.0036 0.0185 58 N2 2pz 1.2951 0.9066 -0.6722 0.1135 0.0629 -0.6972 0.0231 -0.0871 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9914 1.9894 1.9851 1.9796 1.9783 1.9738 1.0148 0.9752 0.0202 0.0176 1 FE 2py 0.0649 -0.1148 -0.0859 -0.0094 0.0096 0.0216 0.0010 0.0024 -0.0278 0.0050 2 FE 2py 0.4261 -0.7598 -0.5761 -0.0639 0.0657 0.1482 0.0071 0.0172 -0.2261 0.0428 3 FE 2py 0.2330 -0.3763 -0.3308 -0.0214 0.0218 0.0610 -0.0106 -0.0068 0.0833 0.0019 4 FE 2py 0.0678 -0.0425 0.1160 0.0146 -0.0167 -0.0548 0.0156 -0.0068 0.3393 -0.1378 5 FE 2py 0.0358 -0.1396 0.2670 -0.0370 0.0376 0.0136 0.0527 0.0464 -0.0841 0.0083 6 FE 3d2- -0.0132 -0.0340 0.0398 0.0498 -0.0447 0.0640 -1.2169 0.3619 -0.1847 -0.0078 7 FE 3d2- -0.0071 -0.0373 0.0508 0.0378 -0.0339 0.0354 -0.3197 0.0998 0.1888 -0.0284 8 FE 3d2- 0.0160 -0.1021 0.1952 -0.0229 0.0268 0.0615 0.0910 0.0671 -0.0454 0.0707 9 FE 3d1- -0.0342 -0.0465 0.0614 -0.0402 0.0446 0.1160 -0.3832 -1.2160 0.1491 0.0782 10 FE 3d1- -0.0224 -0.0582 0.0845 -0.0339 0.0364 0.0629 -0.0926 -0.3118 -0.1067 -0.1478 11 FE 3d1- 0.0228 -0.0896 0.1742 -0.0325 0.0334 0.0398 0.0604 0.0695 -0.1595 0.0587 12 FE 4f3- -0.0011 0.0017 0.0017 -0.0022 -0.0026 0.0000 0.0001 0.0001 -0.0033 0.0000 13 FE 4f2- 0.0011 0.0015 0.0021 -0.0024 0.0021 -0.0030 -0.0012 -0.0003 -0.0126 -0.0014 14 FE 4f1- 0.0016 -0.0002 0.0001 0.0005 -0.0007 -0.0032 -0.0004 -0.0001 0.0036 0.0008 15 H2 1s -0.1101 -0.1195 0.0222 -0.0035 -0.0137 -0.3421 -0.0347 -0.0464 0.0136 -0.5872 16 H2 1s -0.0262 0.0623 -0.1553 0.0076 -0.0167 -0.1570 -0.0702 -0.0672 0.0765 -0.6988 17 O1 2py 0.0321 -0.0199 0.0147 0.0954 -0.5816 0.0480 0.0485 -0.0612 -0.6644 -0.1160 18 O1 2py 0.0229 -0.0100 -0.0039 0.0777 -0.4872 0.0430 0.0416 -0.0596 0.3987 0.0906 19 O1 2py -0.0180 0.0823 -0.1628 0.0133 -0.1312 -0.0053 -0.0380 -0.0431 0.1947 0.0370 20 O23 1s 0.5457 0.3092 0.0519 -0.0337 0.0294 -0.0648 -0.0806 -0.0697 -0.2107 -0.3821 21 O23 1s -0.6653 -0.2910 -0.1963 0.0929 -0.0848 0.1347 0.1256 0.0945 0.1296 0.2520 22 O23 2px -0.0420 0.0625 -0.0363 -0.7166 -0.1571 0.3389 0.0040 0.1035 0.7351 -0.4636 23 O23 2px -0.0522 0.0534 -0.0516 -0.5987 -0.1382 0.2770 0.0132 0.1046 -0.3876 0.0474 24 O23 2px 0.0043 -0.0045 0.0289 -0.1564 -0.0530 0.0566 0.0299 0.0356 -0.1794 -0.0165 25 O23 2py -0.0122 0.0696 -0.0431 0.4254 0.1190 0.6067 0.1030 0.0575 -0.0530 -1.0468 26 O23 2py -0.0466 0.0728 -0.1054 0.3612 0.0952 0.5003 0.1057 0.0623 0.1246 0.2741 27 O23 2py -0.0303 0.1571 -0.2783 0.1108 0.0147 0.0710 -0.0242 -0.0243 0.0647 0.0514 28 N1 1s 0.0230 -0.0900 0.1679 -0.0164 0.0180 0.0257 0.0216 0.0237 -0.0466 -0.0048 29 N1 2px -0.0593 0.2240 -0.4305 0.0381 -0.0487 -0.0630 -0.0726 -0.0632 0.1053 0.0033 30 N1 2px -0.0578 0.2331 -0.4449 0.0373 -0.0385 -0.0741 -0.1042 -0.1013 0.0688 -0.0654 31 N1 2py -0.1002 0.3828 -0.7345 0.0694 -0.0726 -0.1100 -0.1166 -0.1180 0.1689 -0.0014 32 N1 2py -0.1359 0.4672 -0.9062 0.0779 -0.0885 -0.1220 -0.2009 -0.1881 0.1348 -0.0802 33 N1 2pz -0.0851 0.3189 -0.6119 0.0484 -0.0546 -0.0905 -0.0947 -0.0998 0.1041 -0.0051 34 N1 2pz -0.0930 0.3471 -0.6696 0.0779 -0.0829 -0.0957 -0.1538 -0.1429 0.2043 -0.0677 35 N2 2py 0.0013 -0.0025 0.0053 -0.0039 0.0000 -0.0002 0.0046 -0.0043 -0.0065 -0.0036 36 N2 2py -0.0182 0.0323 -0.0683 0.0103 -0.0075 0.0031 -0.0102 -0.0064 0.0069 0.0169 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0130 0.0100 0.0077 0.0058 0.0036 0.0027 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0007 0.0715 -0.0395 0.0532 0.0234 -0.1269 -0.0065 -0.0129 -0.0121 0.0478 2 FE 2py -0.0056 0.6270 -0.3551 0.5043 0.2369 -1.3939 -0.0940 -0.1631 -0.1501 0.6623 3 FE 2py 0.0044 -0.3949 0.2903 -0.4422 -0.2437 1.7230 0.1260 0.2024 0.2090 -0.9559 4 FE 2py 0.0050 -0.8707 0.4875 -0.5179 0.5459 -0.5616 -0.5520 0.3559 -0.1538 0.6197 5 FE 2py 0.0001 -0.1098 -0.2188 0.0100 -0.3677 -0.0718 0.0227 -0.0475 -0.0564 0.0972 6 FE 3d2- 0.0023 -0.4029 -0.0480 0.6581 0.1045 0.1710 0.0329 -0.0096 0.0034 0.1011 7 FE 3d2- -0.0036 0.6363 0.2372 -1.4485 -0.0723 -0.5413 -0.0221 -0.0492 -0.0276 -0.2414 8 FE 3d2- -0.0059 0.2513 -0.2745 0.0848 0.0067 0.3337 0.1507 -0.0933 0.0054 0.6993 9 FE 3d1- -0.0017 -0.1119 -0.7344 -0.1165 -0.0068 0.1062 -0.0504 0.0588 0.0126 0.0334 10 FE 3d1- 0.0028 0.2098 1.5098 0.0541 0.3042 -0.4287 0.2562 -0.2925 -0.0493 0.0272 11 FE 3d1- 0.0015 0.0391 -0.0482 0.1203 -0.0892 0.3277 0.2447 -0.1450 0.0258 0.5687 12 FE 4f3- -0.0234 0.0107 -0.0077 0.0091 0.0101 -0.1283 0.8514 1.0753 -0.3098 0.0294 13 FE 4f2- -0.0020 -0.0072 -0.0046 -0.0172 0.0219 -0.1644 0.8351 -0.3864 0.9862 -0.2119 14 FE 4f1- -0.0010 -0.0032 -0.0254 -0.0185 0.0185 -0.0087 0.5801 -0.7180 -0.9473 -0.4086 15 H2 1s 0.0028 0.1150 0.0402 0.2170 -0.0549 -0.3276 -0.3374 0.2917 0.0728 -1.1532 16 H2 1s 0.0034 0.1051 0.0371 0.1422 0.0338 -0.2954 -0.4203 0.3623 0.1335 -0.7268 17 O1 2py 0.5372 -0.1799 -0.0448 -0.2710 -0.0175 -0.0907 -0.0237 0.0172 -0.0063 0.0240 18 O1 2py -0.5063 0.1946 0.1140 0.4805 0.0292 0.2111 0.0910 -0.0525 0.0084 -0.0499 19 O1 2py -0.3237 0.1404 0.1613 0.1925 0.1184 0.0035 0.0147 -0.0660 0.0898 -0.3157 20 O23 1s -0.0002 0.9869 0.2058 0.2482 -0.5427 1.1634 -0.0806 0.1921 -0.0398 0.4880 21 O23 1s 0.0010 0.0738 -0.0703 0.1782 -0.4739 1.1813 -0.3370 0.3759 -0.1474 0.7336 22 O23 2px 0.9360 -0.0021 -0.1257 0.2053 0.0788 0.0576 0.1419 -0.1043 -0.0179 0.2138 23 O23 2px -0.8834 -0.0958 -0.1650 -0.2253 -0.1722 -0.1577 -0.4883 0.4192 0.0651 -0.7009 24 O23 2px -0.5620 0.0322 -0.1192 -0.0609 0.0030 0.1126 -0.1550 0.0175 0.0444 0.0939 25 O23 2py -0.5356 -0.3772 -0.2966 -0.1807 0.0983 -0.0726 0.1669 -0.1766 -0.0361 0.4154 26 O23 2py 0.5104 0.2355 -0.0681 0.5640 -0.2366 0.1422 -0.6475 0.6325 0.1286 -1.3105 27 O23 2py 0.3230 0.3498 0.1103 0.2837 0.2457 0.1668 -0.0114 0.1797 0.1709 -0.4623 28 N1 1s -0.0005 0.0759 -0.0599 -0.0038 0.3449 0.0682 -0.0173 0.0205 0.0079 -0.1007 29 N1 2px -0.0177 -0.0927 0.1494 -0.0886 -0.5533 -0.1684 0.0308 -0.0400 -0.0122 0.1420 30 N1 2px 0.0133 -0.0923 0.4595 -0.3060 0.9707 -0.0213 -0.0593 0.1382 0.0121 -0.1385 31 N1 2py 0.0124 -0.2235 0.3133 -0.0689 -0.9665 -0.3137 0.0409 -0.0723 -0.0395 0.2995 32 N1 2py -0.0055 0.1579 0.7000 -0.4769 1.7206 0.1160 -0.1126 0.0585 0.0271 -0.2107 33 N1 2pz 0.0017 -0.1826 0.2675 -0.0424 -0.7703 -0.2182 0.0649 -0.0840 -0.0403 0.2844 34 N1 2pz -0.0002 0.0667 0.5447 -0.4373 1.3941 -0.0222 -0.1182 0.0663 -0.0596 -0.1009 35 N2 2py -0.0104 -0.0313 0.0276 0.0421 -0.0032 -0.0112 -0.0034 0.0010 -0.0099 0.0272 36 N2 2py 0.0035 0.1619 -0.0491 0.0284 0.0247 0.0647 0.0650 -0.0080 -0.0221 0.0183 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0041 0.0010 0.0002 0.0002 0.0059 -0.0007 0.0054 0.0042 0.0178 -0.0039 2 FE 2py -0.1349 0.0984 0.0521 0.0012 0.1464 0.0004 -0.1656 0.1615 -0.1355 0.0138 3 FE 2py 0.2438 -0.2242 -0.0371 -0.0034 -0.2986 0.0033 0.2876 -0.3768 0.2943 -0.0291 4 FE 2py -2.1195 1.4836 -0.7400 0.0083 0.0403 -0.0489 -0.2974 1.2868 -0.4003 0.4633 5 FE 2py 0.1402 0.1350 0.1265 0.0194 -0.0558 -0.0526 -0.4831 1.1058 0.7677 -0.7910 6 FE 3d2- -0.0771 -0.0108 -0.1471 -0.0002 -0.0424 -0.0098 -0.0143 0.1436 0.1103 -0.0101 7 FE 3d2- 0.5512 -0.0558 0.6774 0.0000 0.2802 0.0505 -0.0602 -0.6533 -0.6117 0.0676 8 FE 3d2- -0.3401 -0.8374 -1.7339 0.0129 -0.5848 -0.2098 0.8302 2.1077 3.5350 -0.3918 9 FE 3d1- -0.3305 0.0239 -0.0216 -0.0008 -0.0698 0.0005 0.0908 -0.0726 -0.0303 -0.0376 10 FE 3d1- 1.5490 -0.2799 0.2708 0.0041 0.5175 0.0039 -0.4400 0.2863 0.0708 0.2036 11 FE 3d1- -0.7463 -0.9667 0.9779 -0.0314 -1.1132 0.1417 -0.1914 -2.3604 -0.4964 0.0183 12 FE 4f3- 0.0189 0.0008 -0.0006 0.0065 0.0026 -0.0607 -0.0037 -0.0020 -0.0018 -0.0002 13 FE 4f2- -0.2714 0.1858 -0.0157 0.0008 0.0149 -0.0030 0.0058 0.0764 -0.0203 -0.0192 14 FE 4f1- -0.2411 0.1156 -0.1147 -0.0018 -0.0287 -0.0011 0.0218 0.0145 -0.0248 0.0260 15 H2 1s -0.7740 -0.9005 0.2340 0.0076 -0.0617 -0.0280 0.0026 0.2068 0.6363 -0.5786 16 H2 1s 0.1047 2.2226 -1.2119 -0.0317 -1.8380 0.0304 0.9269 -1.0818 -0.4626 2.4556 17 O1 2py -0.0274 -0.0975 -0.2862 0.1731 0.1090 -0.1856 0.2311 0.0215 -0.1133 -0.0334 18 O1 2py 0.1326 0.1438 0.8027 -0.4255 -0.3111 0.5180 -0.6828 -0.2386 0.2447 0.1506 19 O1 2py 0.3007 -0.3784 0.2261 0.8027 0.2222 -1.1616 0.6337 -1.7795 -1.9507 0.1541 20 O23 1s -1.4972 0.7015 -0.2804 0.0153 1.1514 -0.0273 -0.1454 1.0023 -1.1196 -0.0391 21 O23 1s -2.5180 1.4792 -0.3923 0.0404 2.7583 -0.0689 -0.5162 2.4948 -2.5705 -0.4346 22 O23 2px 0.2106 -0.1723 0.3832 0.3046 0.1494 -0.2836 -0.3426 -0.0418 0.0129 0.0615 23 O23 2px -1.0468 0.6290 -1.2564 -0.7433 -0.5224 0.7458 1.1078 0.3959 0.1031 -0.1851 24 O23 2px -0.5148 0.1012 -0.7025 1.4261 -0.5412 -2.2267 -0.3237 0.8452 1.8153 1.3873 25 O23 2py 0.3096 -0.4978 0.1238 -0.1741 0.4593 0.1764 -0.0671 0.0608 -0.1994 0.0389 26 O23 2py -1.5518 1.3951 -0.6440 0.4250 -1.4814 -0.5003 0.3754 -0.0336 0.6551 -0.0146 27 O23 2py -0.2715 -0.6437 -0.6204 -0.8603 -0.6151 1.2900 1.1660 -1.4861 -0.7219 2.6812 28 N1 1s 0.0555 0.0011 0.0426 -0.0012 0.0199 -0.0012 0.0141 -0.0173 0.1233 1.0602 29 N1 2px -0.0320 -0.2831 -0.4575 0.7893 -0.3523 0.7355 -0.5840 0.0802 -0.1633 -0.4722 30 N1 2px -0.2269 0.2615 0.3242 0.4368 -0.0519 0.9218 -0.8769 -0.7247 -1.2589 0.9461 31 N1 2py -0.1583 -0.0242 -0.2960 -0.4807 0.3455 -0.3568 -0.2092 -0.5534 0.6260 -0.1139 32 N1 2py 0.1063 0.4282 -0.0949 -0.2744 0.8556 -0.4147 -0.3254 -0.3334 -0.1412 0.4987 33 N1 2pz -0.0408 -0.2048 0.5582 0.0265 -0.5836 -0.0933 0.6993 0.5874 -0.2720 0.7773 34 N1 2pz 0.0742 0.3534 0.0821 0.0304 0.2698 -0.1099 0.8426 1.0441 -0.3266 -0.8411 35 N2 2py -0.0503 0.2188 0.2305 0.4726 0.4520 0.4173 0.4451 -0.2817 0.4541 0.3698 36 N2 2py 0.2554 -0.0372 -0.3359 0.2779 0.4453 0.4066 0.6671 0.5436 1.0270 -0.5966 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0735 -0.0060 0.0618 0.1089 1.7325 0.3059 2 FE 2py -0.0196 -0.0015 0.0108 0.0229 1.1803 0.2215 3 FE 2py 0.1099 -0.0032 0.0594 0.0974 -0.6832 -0.1465 4 FE 2py -0.4239 -0.0337 0.4138 -0.5796 0.0180 1.4527 5 FE 2py -0.2622 0.0129 -0.3381 -0.2807 0.7370 -3.7476 6 FE 3d2- -0.0386 0.0004 -0.0016 0.0020 -0.0006 0.0011 7 FE 3d2- 0.2041 0.0014 -0.0430 -0.0281 0.0267 -0.0176 8 FE 3d2- 0.0452 -0.0724 1.2544 1.0399 -0.4293 1.0260 9 FE 3d1- -0.0154 0.0000 0.0045 -0.0033 -0.0045 -0.0069 10 FE 3d1- 0.1187 0.0027 -0.0564 0.0403 0.0503 0.0194 11 FE 3d1- -0.6450 -0.0011 0.1124 0.1525 -0.1113 0.4218 12 FE 4f3- -0.0001 0.0391 0.0013 -0.0008 -0.0017 -0.0004 13 FE 4f2- 0.0173 0.0009 -0.0133 -0.0042 -0.0032 0.0067 14 FE 4f1- -0.0171 0.0001 0.0009 0.0030 -0.0032 0.0038 15 H2 1s -0.3474 0.0538 -0.6426 0.2443 -0.0304 -0.0593 16 H2 1s 1.4113 -0.2834 3.6512 -1.1636 -0.4876 1.5008 17 O1 2py 0.0086 -0.0067 -0.0178 -0.0121 -0.0047 0.0286 18 O1 2py -0.0775 -0.0224 0.0518 0.0644 0.0276 -0.1998 19 O1 2py 0.2989 0.4176 -0.2329 -0.4953 -0.1664 0.9857 20 O23 1s -0.0076 0.0231 -0.4200 -0.3322 0.1207 -0.2335 21 O23 1s -0.1962 0.1093 -1.7244 -0.8712 0.5080 -0.8634 22 O23 2px -0.0010 -0.0163 0.0015 0.0172 0.0330 -0.0290 23 O23 2px 0.0578 -0.0346 0.1453 -0.1601 -0.1316 0.2673 24 O23 2px 0.4424 0.5082 2.4616 0.1260 -0.4471 1.5471 25 O23 2py 0.0153 0.0116 -0.0304 0.0057 0.0478 0.0073 26 O23 2py -0.0538 -0.0130 0.3654 -0.1490 -0.1727 0.0611 27 O23 2py 1.3545 -0.6587 3.6186 -0.7678 -1.1119 4.6676 28 N1 1s 1.3661 0.0685 -1.1725 -0.1424 0.0221 -0.2720 29 N1 2px 0.6762 1.0092 0.0791 0.1153 -0.0311 0.0477 30 N1 2px -0.9226 -1.7638 -0.3626 -0.4818 0.1578 -0.0263 31 N1 2py 0.1777 -0.5712 -0.2012 -0.7725 0.0759 -0.1018 32 N1 2py -0.0415 1.0162 0.2020 1.6875 -0.3228 1.1231 33 N1 2pz -0.4088 0.0069 -0.1759 0.7361 0.0330 -0.2132 34 N1 2pz 0.9167 -0.0137 0.3116 -1.5430 -0.1516 1.2151 35 N2 2py -0.4906 0.5865 -0.0461 -0.4883 0.0677 -0.0984 36 N2 2py 0.7684 -1.0316 0.1949 1.2646 -0.3037 0.5987 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9903 1.9892 1.9853 1.9846 1.9727 1.9693 1.2065 0.9835 0.8353 1 FE 1s -0.5929 0.0257 -0.0758 -0.1347 0.0111 -0.0983 -0.0155 0.0002 -0.0006 0.0074 2 FE 1s -1.0475 0.0477 -0.1420 -0.2614 0.0219 -0.1974 -0.0312 0.0007 -0.0012 0.0129 3 FE 1s -0.6848 0.0387 -0.1159 -0.2062 0.0169 -0.1704 -0.0272 -0.0002 -0.0022 0.0314 4 FE 1s -0.0328 0.0329 -0.0969 -0.1291 0.0055 0.5188 0.0850 0.0000 0.0116 -0.1665 5 FE 1s -0.0373 -0.1539 0.4597 0.6643 -0.0312 -0.8886 -0.1353 0.0012 -0.0060 0.0918 6 FE 1s 0.0166 0.0159 -0.0528 -0.1101 0.0094 0.0137 0.0031 0.0001 0.0003 -0.0077 7 FE 2px -0.0003 -0.1280 -0.0487 -0.0015 -0.0773 0.0032 -0.0248 -0.0001 0.0027 0.0002 8 FE 2px -0.0020 -0.8465 -0.3214 -0.0111 -0.5201 0.0220 -0.1710 -0.0011 0.0194 0.0012 9 FE 2px -0.0010 -0.4405 -0.1664 -0.0080 -0.2888 0.0073 -0.0622 -0.0030 -0.0096 -0.0006 10 FE 2px 0.0002 -0.0225 -0.0094 0.0013 0.0154 -0.0316 0.2020 -0.0033 -0.0969 -0.0054 11 FE 2px -0.0006 -0.1466 -0.0759 0.0466 0.3889 0.0183 -0.0901 0.0157 0.1094 0.0056 12 FE 2pz -0.0026 -0.0531 0.1207 -0.0841 0.0136 0.0240 0.0041 0.0000 0.0000 0.0004 13 FE 2pz -0.0167 -0.3513 0.7974 -0.5627 0.0902 0.1641 0.0283 0.0001 -0.0001 0.0026 14 FE 2pz -0.0014 -0.1766 0.3920 -0.3499 0.0514 0.0972 0.0164 0.0002 0.0006 -0.0068 15 FE 2pz -0.0661 -0.0967 0.3078 0.5649 -0.0451 -0.3580 -0.0611 -0.0004 -0.0090 0.1481 16 FE 2pz -0.0399 -0.0223 0.0785 0.1908 -0.0192 0.0938 0.0126 -0.0004 0.0000 0.0065 17 FE 3d0 0.0008 -0.0058 0.0167 0.0131 -0.0002 -0.1077 -0.0175 -0.0022 0.0685 -1.2693 18 FE 3d0 0.0024 -0.0018 0.0036 -0.0112 0.0015 -0.0388 -0.0059 -0.0003 0.0197 -0.3703 19 FE 3d0 0.0549 0.0789 -0.2506 -0.4574 0.0343 0.2594 0.0428 -0.0001 0.0038 -0.0712 20 FE 3d1+ 0.0002 -0.0216 -0.0112 0.0094 0.0774 0.0251 -0.1502 -0.8418 -0.9407 -0.0492 21 FE 3d1+ -0.0010 -0.0324 -0.0178 0.0100 0.0957 0.0152 -0.0980 -0.2514 -0.2382 -0.0125 22 FE 3d1+ -0.0001 -0.1356 -0.0712 0.0437 0.3654 0.0294 -0.1650 0.0326 0.2078 0.0110 23 FE 3d2+ 0.0002 0.0068 0.0049 -0.0048 -0.0478 -0.0253 0.1529 -0.9254 0.8467 0.0469 24 FE 3d2+ -0.0004 0.0175 0.0094 -0.0080 -0.0624 -0.0164 0.0922 -0.2727 0.2103 0.0122 25 FE 3d2+ 0.0004 -0.0188 -0.0097 0.0047 0.0445 -0.0071 0.0433 0.0082 -0.0243 -0.0014 26 FE 4f0 0.0001 -0.0006 -0.0004 -0.0008 0.0010 0.0038 0.0002 0.0001 0.0003 -0.0009 27 FE 4f1+ 0.0001 -0.0012 -0.0024 0.0003 -0.0010 0.0000 -0.0012 -0.0003 0.0002 -0.0001 28 FE 4f2+ -0.0001 0.0004 0.0011 0.0004 -0.0015 0.0003 -0.0025 -0.0004 0.0009 0.0002 29 FE 4f3+ 0.0000 -0.0009 -0.0004 -0.0008 -0.0004 0.0035 0.0006 0.0000 0.0000 -0.0006 30 O1 2pz -0.0190 -0.0593 -0.0556 0.0308 0.0713 0.2436 0.4943 0.0180 -0.1208 -0.0605 31 O1 2pz -0.0150 -0.0620 -0.0522 0.0299 0.0921 0.1996 0.3953 0.0169 -0.1092 -0.0488 32 O1 2pz 0.0333 0.1113 -0.1353 -0.3032 -0.1482 0.1878 0.1335 -0.0122 -0.0758 -0.0431 33 O23 2pz -0.0382 0.0898 -0.0158 0.0263 -0.0881 0.7016 -0.3390 -0.0188 0.1287 -0.1007 34 O23 2pz -0.0300 0.0865 -0.0056 0.0179 -0.1063 0.5715 -0.2696 -0.0179 0.1156 -0.0799 35 O23 2pz 0.0663 0.0487 -0.3631 -0.5488 0.2066 0.4314 -0.0349 0.0120 0.0820 -0.0742 36 N1 1s -0.0217 -0.0620 0.0520 0.1402 0.0903 -0.0201 -0.0330 0.0029 0.0230 0.0091 37 N1 2px 0.0476 0.1450 -0.1267 -0.3454 -0.2156 0.0515 0.0887 -0.0184 -0.0661 -0.0201 38 N1 2px 0.0473 0.2371 -0.0820 -0.3740 -0.4444 0.0708 0.1052 -0.0193 -0.1587 -0.0333 39 N1 2py 0.0824 0.2616 -0.2141 -0.6005 -0.3947 0.0924 0.1333 -0.0056 -0.1128 -0.0348 40 N1 2py 0.0817 0.2468 -0.2260 -0.5974 -0.3557 0.1295 0.1534 -0.0195 -0.1405 -0.0508 41 N1 2pz 0.0665 0.2120 -0.1686 -0.4819 -0.3241 0.0615 0.1084 -0.0158 -0.0911 -0.0401 42 N1 2pz 0.0754 0.2508 -0.1950 -0.5502 -0.3899 0.1142 0.1500 -0.0207 -0.1560 -0.0352 43 N2 1s -0.0106 0.0277 0.0561 0.0520 -0.1048 -0.0182 0.0268 -0.0029 -0.0237 0.0027 44 N2 2px -0.0465 0.1352 0.2717 0.2566 -0.5223 -0.0926 0.1273 -0.0139 -0.1336 0.0098 45 N2 2px -0.0459 0.1659 0.2898 0.2475 -0.6014 -0.1192 0.1422 -0.0262 -0.2053 0.0143 46 N2 2pz 0.0325 -0.0991 -0.1902 -0.1763 0.3746 0.0583 -0.0887 0.0158 0.0939 -0.0129 47 N2 2pz 0.0369 -0.1180 -0.2234 -0.1977 0.4452 0.0932 -0.1166 0.0209 0.1584 -0.0052 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0226 0.0175 0.0112 0.0097 0.0072 0.0051 0.0049 0.0039 0.0035 0.0033 1 FE 1s 0.2181 0.0051 -0.0091 -0.1376 -0.0016 0.3696 0.0898 -0.1089 0.0102 0.1083 2 FE 1s 0.5984 0.0141 -0.0316 -0.4197 -0.0101 1.2930 0.3197 -0.4496 0.0366 0.3953 3 FE 1s 0.1631 0.0036 0.0111 -0.0262 0.0170 -0.4083 -0.1194 0.3804 -0.0102 -0.1187 4 FE 1s -2.0665 -0.0434 0.0776 1.6848 -0.0229 -3.9031 -0.8823 0.3923 -0.1678 -2.0144 5 FE 1s 3.7140 0.0641 -0.0553 -5.3599 0.0582 -4.3097 -0.8574 -3.5918 0.3060 6.1881 6 FE 1s 0.0686 0.0005 0.0026 -0.2370 0.0056 -0.5937 -0.1262 -0.2135 -0.0015 0.1175 7 FE 2px 0.0013 -0.0431 0.0318 -0.0025 -0.0381 -0.0267 0.1142 0.0019 0.0499 -0.0050 8 FE 2px 0.0104 -0.3572 0.2770 -0.0226 -0.3453 -0.2565 1.1065 0.0184 0.5156 -0.0528 9 FE 2px -0.0022 0.1149 -0.1497 0.0188 0.2758 0.2436 -1.0469 -0.0155 -0.5807 0.0592 10 FE 2px -0.0397 0.9295 -0.7781 0.0537 1.0549 0.3419 -1.3961 -0.0109 -1.1920 0.0779 11 FE 2px 0.0008 -0.0300 -0.1164 0.0023 -0.1727 0.1412 -0.6443 -0.0226 0.3319 -0.0228 12 FE 2pz -0.0020 -0.0005 -0.0006 -0.0812 0.0022 -0.0916 -0.0194 -0.0591 -0.0022 0.0161 13 FE 2pz -0.0198 -0.0049 -0.0046 -0.7074 0.0195 -0.8808 -0.1869 -0.6042 -0.0219 0.1712 14 FE 2pz -0.0514 0.0023 0.0021 0.4819 -0.0143 0.7808 0.1649 0.5485 0.0181 -0.2142 15 FE 2pz 0.4968 0.0164 -0.0101 1.4026 -0.0215 3.2876 0.6896 1.5355 -0.0236 -1.1731 16 FE 2pz -0.6448 -0.0099 0.0069 1.2002 -0.0166 1.4282 0.2921 0.8897 -0.0394 -1.0265 17 FE 3d0 -0.1386 -0.0043 -0.0077 -0.3498 0.0079 0.0767 -0.0011 0.7239 0.0242 0.1692 18 FE 3d0 0.0604 0.0026 0.0145 0.5367 -0.0134 -0.3152 -0.0261 -1.8301 -0.0624 -0.4227 19 FE 3d0 -0.6290 -0.0157 0.0199 0.3174 -0.0008 -0.9843 -0.2058 -0.1456 -0.0221 -0.2412 20 FE 3d1+ 0.0028 -0.0806 -0.4830 -0.0055 -0.6449 0.0245 -0.1375 0.0006 -0.1435 0.0027 21 FE 3d1+ -0.0065 0.1791 0.9015 0.0137 1.4103 -0.1198 0.5833 0.0073 0.2473 -0.0021 22 FE 3d1+ 0.0174 -0.3518 0.4199 -0.0230 -0.5147 -0.0322 0.1407 -0.0027 0.2891 -0.0240 23 FE 3d2+ 0.0068 -0.2305 -0.6292 0.0202 0.3828 -0.0649 0.2562 0.0041 0.1143 -0.0080 24 FE 3d2+ -0.0069 0.2457 1.1298 -0.0375 -0.8214 0.1849 -0.7692 -0.0158 -0.1983 0.0143 25 FE 3d2+ -0.0074 0.2302 0.0757 0.0032 0.0731 0.0392 -0.1067 0.0013 -0.0677 -0.0004 26 FE 4f0 -0.0053 -0.0010 -0.0002 0.0004 0.0008 -0.0109 0.0028 -0.1180 -0.0007 -0.0393 27 FE 4f1+ -0.0002 -0.0065 0.0038 -0.0044 0.0106 -0.0049 -0.0374 -0.0099 0.0012 0.0032 28 FE 4f2+ -0.0004 -0.0007 -0.0063 0.0043 0.0108 0.0185 -0.0334 0.0113 -0.0244 -0.0002 29 FE 4f3+ -0.0039 0.0030 -0.0024 -0.0004 0.0048 0.0531 -0.0106 -0.0306 -0.0190 -0.0218 30 O1 2pz 0.4553 -0.6559 0.1429 0.2026 0.2003 -0.1361 -0.3189 0.1896 -0.0167 0.0332 31 O1 2pz -0.1495 0.3677 -0.0880 -0.2202 -0.0396 0.3032 0.7856 -0.3266 0.1684 -0.0322 32 O1 2pz -0.5506 0.1157 0.0369 0.3478 -0.0695 0.1824 0.8617 0.1188 0.1832 -0.6327 33 O23 2pz 0.8589 0.6977 -0.1251 0.3857 -0.2104 -0.4667 0.1727 0.3945 0.0264 0.0564 34 O23 2pz -0.2774 -0.3869 0.0643 -0.4235 0.0528 1.0829 -0.4554 -0.6896 -0.1753 -0.0274 35 O23 2pz -1.0890 -0.1496 -0.0293 0.7250 0.0608 0.9232 -0.6139 0.1955 -0.2803 -1.2243 36 N1 1s 0.0905 -0.0273 0.0195 -0.1518 -0.0127 -0.0391 0.0784 0.0140 -0.2204 -0.2650 37 N1 2px -0.1979 0.1109 0.0224 0.2688 0.0932 0.0401 -0.1282 0.0087 0.3660 0.3996 38 N1 2px -0.2465 0.0028 -0.0662 0.3062 0.4103 -0.0513 0.2274 0.2586 -0.6303 -0.9141 39 N1 2py -0.3389 0.0751 -0.1292 0.4684 0.1246 0.0623 -0.2062 0.0164 0.6085 0.6933 40 N1 2py -0.4302 0.1698 0.0295 0.5220 0.4406 -0.0692 0.3321 0.4427 -0.9962 -1.5942 41 N1 2pz -0.2515 0.0819 -0.0219 0.4592 0.1104 0.0402 -0.1841 -0.1135 0.4956 0.5763 42 N1 2pz -0.3383 0.1521 -0.0960 0.2667 0.4952 0.1222 0.2530 0.2863 -0.8922 -1.3386 43 N2 1s 0.0439 0.0311 -0.0222 -0.0752 0.0219 0.0049 -0.0905 -0.0024 0.1917 -0.1523 44 N2 2px 0.1903 0.1374 -0.1109 -0.2641 0.1887 0.0348 -0.2662 -0.0386 0.6196 -0.4612 45 N2 2px 0.2374 0.1609 -0.0297 -0.2773 0.5830 -0.0704 0.4334 -0.2110 -1.0004 1.0271 46 N2 2pz -0.1218 -0.0928 0.0312 0.2262 -0.1369 -0.0367 0.2008 -0.0360 -0.4344 0.3304 47 N2 2pz -0.1577 -0.1594 0.1001 0.1091 -0.4892 0.1204 -0.2223 0.1116 0.7586 -0.7521 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.0119 0.3203 0.1699 -0.0452 0.2797 -0.0428 0.6962 -0.0081 -0.0021 -0.0215 2 FE 1s 0.0651 1.3682 0.7407 -0.2083 1.2427 -0.1923 3.4935 -0.0388 -0.0104 -0.0909 3 FE 1s -0.1132 -1.1761 -0.6958 0.2355 -1.2130 0.1936 -4.3986 0.0428 0.0211 -0.0593 4 FE 1s 0.3268 -0.3383 0.1637 -0.2478 0.7864 -0.1423 7.6695 -0.0655 0.0290 -0.8795 5 FE 1s 0.9612 -6.1487 -2.0401 -0.2295 -2.6129 0.2399 9.7174 -0.2376 -0.0790 1.8267 6 FE 1s 0.0907 -0.5008 -0.1579 -0.0152 -0.1001 0.0065 1.1491 -0.0223 0.0385 -0.7637 7 FE 2px -0.0120 -0.0003 0.0007 -0.0251 0.0085 0.0867 0.0002 0.0037 -0.0097 -0.0008 8 FE 2px -0.1483 -0.0019 0.0184 -0.2857 0.1068 1.1299 -0.0009 -0.0067 -0.1682 -0.0150 9 FE 2px 0.2042 -0.0026 -0.0201 0.4301 -0.1558 -1.6455 0.0015 -0.0475 0.3858 0.0309 10 FE 2px -0.3889 0.0457 -0.0512 -1.1327 0.3361 3.4616 -0.0026 1.1028 -2.7517 -0.1859 11 FE 2px 0.0161 0.0351 -0.0333 -0.1066 0.0440 0.4822 -0.0180 -0.2452 -0.1363 -0.0138 12 FE 2pz -0.0156 0.0844 0.0269 0.0015 0.0361 -0.0052 -0.0364 0.0003 -0.0001 -0.0012 13 FE 2pz -0.1848 0.9948 0.3133 0.0094 0.4479 -0.0628 -0.5991 0.0075 -0.0015 0.0467 14 FE 2pz 0.2614 -1.3981 -0.4343 -0.0293 -0.6399 0.0836 1.1325 -0.0124 -0.0018 -0.0124 15 FE 2pz -0.7752 3.6822 1.0308 0.3065 1.4385 -0.1365 -7.2252 0.0528 0.0765 -0.8671 16 FE 2pz -0.2897 1.6323 0.5127 0.0738 0.5599 -0.0429 -3.0718 0.0687 -0.0202 0.4667 17 FE 3d0 -0.0145 0.1091 0.0343 0.0212 0.1503 -0.0105 -0.2006 -0.0002 0.0107 -0.2026 18 FE 3d0 0.0885 -0.4795 -0.1337 -0.0844 -0.4872 0.0340 1.0516 -0.0023 -0.0454 0.8346 19 FE 3d0 0.1922 -0.7053 -0.1720 -0.0443 0.0578 -0.0066 1.5818 -0.0154 0.1208 -2.5379 20 FE 3d1+ -0.0096 -0.0019 0.0104 -0.0319 0.0131 0.1641 0.0025 0.1663 0.0924 0.0025 21 FE 3d1+ 0.0454 -0.0003 -0.0287 0.1489 -0.0562 -0.6555 -0.0137 -0.7219 -0.2854 -0.0070 22 FE 3d1+ 0.2337 0.0261 0.0850 0.3920 -0.0511 -0.2967 0.0430 1.4883 4.3093 0.2342 23 FE 3d2+ 0.0021 -0.0048 0.0049 0.0394 -0.0135 -0.1438 0.0004 0.1624 0.0916 0.0041 24 FE 3d2+ -0.0117 0.0169 -0.0223 -0.1447 0.0474 0.5152 -0.0005 -0.5809 -0.4295 -0.0196 25 FE 3d2+ -0.0679 -0.0024 0.0296 -0.0696 0.0196 0.0872 0.0271 3.0025 1.0753 0.0316 26 FE 4f0 0.3690 -0.6554 0.0198 -0.0697 1.1669 -0.0856 -0.2045 0.0046 -0.0053 0.0655 27 FE 4f1+ -0.0756 -0.2995 1.0073 0.9048 -0.0906 0.2253 0.0067 0.0064 -0.0955 -0.0068 28 FE 4f2+ -1.0661 -0.3697 0.4629 -0.6441 0.0654 -0.2456 -0.0112 -0.0983 0.1268 0.0050 29 FE 4f3+ -0.8121 0.0194 -0.7545 0.7860 0.3423 0.1046 0.0889 0.0017 -0.0065 0.0992 30 O1 2pz -0.0299 0.0703 0.0180 -0.0660 0.0725 0.1110 0.0050 0.2176 -0.2464 0.1802 31 O1 2pz 0.0877 -0.0829 -0.0418 0.2868 -0.1784 -0.6071 -0.3801 -0.6787 0.8901 -0.5146 32 O1 2pz -0.0435 0.2250 0.1468 0.1235 0.0335 -0.9325 -0.6565 -0.6193 -1.0335 -0.3079 33 O23 2pz 0.0127 0.1343 0.0666 0.0614 0.1042 -0.1263 -0.0066 -0.2082 0.2078 0.4002 34 O23 2pz -0.1409 -0.1600 -0.1335 -0.2115 -0.1620 0.6480 -0.7163 0.6625 -0.7774 -1.1861 35 O23 2pz 0.0491 0.6128 0.2512 -0.1910 0.2998 0.8954 -1.3327 0.6961 1.0347 -0.5000 36 N1 1s 0.0095 -0.0354 -0.0063 -0.0024 -0.0184 -0.0266 0.0623 -0.0002 0.0027 -0.0065 37 N1 2px -0.0246 0.0864 0.0307 -0.0380 0.0722 0.1304 -0.0105 0.6904 -0.2712 0.2505 38 N1 2px -0.0546 0.3288 0.1219 -0.0394 0.2289 -0.0672 -0.0013 -0.5210 -1.2121 -0.4880 39 N1 2py -0.0165 0.1506 0.0473 -0.0125 0.1097 0.0836 -0.0294 -0.5447 0.0019 0.4846 40 N1 2py -0.0601 0.5870 0.2418 -0.0525 0.4196 0.1033 0.0399 0.8805 0.4299 -0.7098 41 N1 2pz -0.0240 0.1575 0.0462 -0.0036 0.0967 0.0772 -0.1174 0.0441 0.4859 -0.5081 42 N1 2pz -0.1098 0.5086 0.2049 -0.1272 0.2128 0.2437 -0.0936 -0.2507 -0.6680 0.2377 43 N2 1s 0.0074 -0.0146 -0.0029 -0.0039 -0.0047 0.0250 0.0308 -0.0041 -0.0033 -0.0044 44 N2 2px 0.0066 -0.0758 -0.0355 -0.0302 -0.0449 0.1521 0.0166 -0.1309 -0.0925 -0.2808 45 N2 2px 0.0061 -0.3419 -0.1333 -0.0571 -0.2199 0.1574 -0.0085 0.5091 -0.2992 0.3991 46 N2 2pz -0.0170 0.0689 0.0248 0.0120 0.0364 -0.0902 -0.0602 -0.0475 -0.4456 -0.2925 47 N2 2pz 0.0250 0.2679 0.0945 0.1053 0.0658 -0.2974 -0.0397 0.2568 0.6361 0.1712 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0058 0.0029 -0.0870 0.0029 -0.1291 -0.0042 -0.0001 -0.0152 0.0008 -0.0067 2 FE 1s 0.0320 0.0171 -0.5659 0.0168 -0.9587 -0.0007 0.0038 0.2534 -0.0028 0.0475 3 FE 1s -0.0420 -0.0284 1.0334 -0.0347 1.4362 0.1357 -0.0059 -0.4897 0.0064 -0.1147 4 FE 1s 0.0817 0.0503 -1.8129 0.0336 -4.1239 -1.9911 0.0115 1.5087 0.0194 -1.0496 5 FE 1s -0.1079 -0.1672 6.6313 0.3326 36.9067 -0.6518 -0.1187 -12.4845 0.0072 3.8297 6 FE 1s -0.0115 0.0072 -0.1226 0.0388 1.5896 -1.5337 -0.0095 -0.5664 -0.0075 0.5292 7 FE 2px -0.0128 0.0028 0.0009 0.0156 0.0000 -0.0004 -0.0225 -0.0004 0.0533 0.0015 8 FE 2px 0.3565 0.0363 -0.0116 -0.2162 0.0085 -0.0020 0.0258 -0.0007 0.0066 0.0014 9 FE 2px -0.6728 -0.1090 0.0257 0.5001 -0.0179 0.0047 -0.1004 0.0011 0.0528 -0.0005 10 FE 2px 3.0450 0.7816 -0.1456 -2.9419 0.0973 -0.0305 0.9927 -0.0062 -0.3178 -0.0048 11 FE 2px 1.7690 -0.3581 -0.0765 -0.8868 0.0274 -0.0186 -0.6102 0.0059 -0.7125 -0.0104 12 FE 2pz -0.0009 0.0002 -0.0050 0.0014 0.0418 -0.0574 -0.0011 -0.0201 -0.0010 0.0956 13 FE 2pz -0.0025 -0.0035 0.1256 -0.0115 -0.1992 0.1647 0.0001 -0.0196 0.0004 0.0180 14 FE 2pz 0.0041 0.0094 -0.3407 0.0288 0.4217 -0.4510 -0.0013 0.0348 -0.0018 0.0806 15 FE 2pz -0.0201 -0.0926 3.1811 -0.2324 -1.7474 5.5219 0.0142 -0.3186 -0.0269 0.4706 16 FE 2pz 0.0386 0.0105 -0.7439 -0.1233 -8.4094 2.5345 0.0313 2.5114 0.0161 -1.3129 17 FE 3d0 -0.0033 0.0001 0.0217 -0.0022 -0.0536 -0.0972 -0.0002 -0.0171 -0.0001 -0.0095 18 FE 3d0 0.0138 0.0040 -0.2699 0.0213 0.3408 0.4299 0.0006 0.0675 -0.0020 0.1251 19 FE 3d0 -0.0055 0.0486 -0.9930 -0.0043 -4.7225 -7.6672 -0.0056 1.5433 0.1009 -3.8850 20 FE 3d1+ -0.1014 -0.0202 -0.0011 -0.0392 0.0006 -0.0003 -0.0257 0.0001 -0.0092 -0.0002 21 FE 3d1+ 0.4838 0.0944 0.0134 0.3161 -0.0065 0.0016 0.1231 0.0000 0.1292 0.0032 22 FE 3d1+ -1.8573 -3.2426 -0.0837 0.0927 -0.0022 -0.0098 -1.0847 -0.0028 -1.8613 -0.0650 23 FE 3d2+ 0.1056 -0.0760 -0.0056 -0.0519 0.0024 -0.0009 0.0200 -0.0001 0.0011 -0.0003 24 FE 3d2+ -0.4715 0.4299 0.0291 0.2461 -0.0108 0.0046 -0.1017 0.0006 0.0316 0.0026 25 FE 3d2+ 1.1091 -2.4099 -0.2465 -3.1750 0.0940 -0.0352 0.4969 -0.0092 -2.5517 -0.0792 26 FE 4f0 -0.0005 0.0007 -0.0233 0.0003 -0.0020 0.0455 0.0012 -0.0037 0.0007 0.0061 27 FE 4f1+ 0.0115 0.0224 0.0003 -0.0313 0.0007 0.0005 0.0169 -0.0006 -0.0183 -0.0010 28 FE 4f2+ 0.0187 -0.0526 0.0010 0.0664 -0.0012 -0.0020 -0.0185 0.0005 -0.0119 0.0004 29 FE 4f3+ -0.0021 0.0018 -0.0652 0.0048 0.0082 -0.0240 -0.0009 0.0008 -0.0001 -0.0140 30 O1 2pz -0.2068 0.1433 -0.2031 -0.1702 -0.0610 -0.0434 0.0219 0.0209 -0.0367 0.0228 31 O1 2pz 0.4829 -0.5401 0.7845 0.7448 0.2611 0.1686 -0.1341 -0.1418 0.2058 -0.1904 32 O1 2pz -2.3478 1.9498 -1.6544 0.9501 -4.2375 -2.6133 -0.0890 1.5274 0.7018 -0.7440 33 O23 2pz 0.2039 -0.1275 -0.3963 0.2006 -0.1317 -0.0884 -0.0216 0.0426 0.0345 0.0483 34 O23 2pz -0.4854 0.4816 1.5128 -0.8607 0.5713 0.3383 0.1316 -0.2873 -0.1877 -0.3930 35 O23 2pz 2.3311 -1.7907 -3.6825 -0.8618 -8.3378 -5.3189 0.1104 3.0475 -0.6746 -1.5709 36 N1 1s -0.0765 -0.0249 0.0246 0.0799 0.3960 -0.2139 1.1661 1.5883 0.0826 0.0959 37 N1 2px 0.1516 -0.2636 0.4142 1.1980 -0.0233 -0.0758 -0.0653 0.1055 -0.8483 0.2345 38 N1 2px 0.7908 0.7958 0.2309 1.4082 -1.1399 -0.6524 0.3699 0.1801 2.6734 -0.8523 39 N1 2py -0.3005 -0.4594 0.5646 -0.6335 -0.0038 -0.1398 0.1103 0.1869 0.7114 0.4518 40 N1 2py -0.1710 -1.0630 0.1228 -1.4140 -1.8867 -1.1550 0.0696 0.2965 -2.1014 -1.6477 41 N1 2pz 0.1067 0.6325 -0.7360 0.0202 0.4398 0.4314 0.2222 0.1817 -0.3257 -0.8448 42 N1 2pz 0.2336 1.1579 -1.1517 0.1100 -0.2741 1.4124 -0.0141 0.0874 0.9417 3.0234 43 N2 1s 0.0720 0.0255 0.0072 -0.0692 0.1984 -0.1046 -1.1589 0.7993 -0.0911 0.0446 44 N2 2px -0.1949 -0.5019 -0.3571 0.1077 0.0008 0.0803 0.0607 -0.1060 0.2142 -0.2391 45 N2 2px 0.2387 -0.5200 -0.1686 -0.4476 1.1295 0.6536 0.2436 -0.1792 -0.5494 0.8875 46 N2 2pz -0.1234 -0.6045 -0.3837 0.0522 0.2139 0.2180 -0.2239 0.0941 0.3637 -0.4004 47 N2 2pz -0.2373 -1.1176 -0.6282 -0.0317 -0.1314 0.6976 0.0274 0.0392 -1.0765 1.4507 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0010 -0.0222 -0.0288 0.0029 2.4328 -0.1655 0.1011 2 FE 1s -0.0001 -0.0465 -0.0622 0.0025 2.5224 -0.1936 0.1355 3 FE 1s -0.0007 0.0716 0.0971 -0.0008 -1.6153 0.1649 -0.1280 4 FE 1s -0.0099 -0.2169 -0.2987 -0.0007 1.5895 0.4804 0.9013 5 FE 1s -0.0639 -1.8980 -2.5690 0.0448 -2.8671 -13.8436 -15.8136 6 FE 1s -0.0046 -0.1790 -0.2432 -0.0078 0.3230 -0.6565 -10.0764 7 FE 2px 0.1998 1.4083 -1.0285 0.1965 0.0004 -0.0005 -0.0002 8 FE 2px 0.0623 0.9758 -0.7124 0.1436 0.0002 -0.0002 -0.0001 9 FE 2px 0.1092 -0.5988 0.4367 -0.1045 0.0000 -0.0003 -0.0001 10 FE 2px -0.9374 0.7318 -0.5290 0.4097 -0.0008 0.0037 0.0006 11 FE 2px -0.4072 -0.2761 0.2359 5.9233 -0.0064 0.0071 -0.0055 12 FE 2pz 0.0042 1.0391 1.4223 -0.0081 0.0163 0.0491 0.0123 13 FE 2pz 0.0033 0.7168 0.9811 -0.0057 -0.0030 0.0410 0.0114 14 FE 2pz -0.0026 -0.4397 -0.6015 0.0034 0.0474 -0.0448 -0.0171 15 FE 2pz 0.0234 0.8094 1.1042 -0.0037 -0.7420 0.1881 0.2426 16 FE 2pz 0.0204 0.5390 0.7291 -0.0063 0.5725 6.9712 8.7181 17 FE 3d0 0.0001 0.0043 0.0059 0.0000 -0.0185 -0.0005 -0.0039 18 FE 3d0 -0.0002 -0.0478 -0.0652 0.0005 0.1093 0.0023 0.0183 19 FE 3d0 -0.0389 -0.1223 -0.1723 -0.0041 0.5588 -0.0622 0.3440 20 FE 3d1+ -0.0041 0.0030 -0.0022 -0.0010 0.0000 0.0001 0.0000 21 FE 3d1+ 0.0314 -0.0199 0.0143 -0.0083 0.0002 -0.0004 -0.0002 22 FE 3d1+ 1.4620 -0.2575 0.1780 -1.2394 0.0016 -0.0007 0.0020 23 FE 3d2+ 0.0117 0.0014 -0.0011 -0.0089 0.0000 0.0000 0.0001 24 FE 3d2+ -0.0918 -0.0048 0.0039 0.0378 0.0000 0.0002 -0.0003 25 FE 3d2+ 0.3152 0.1299 -0.0869 1.0928 -0.0010 0.0056 0.0002 26 FE 4f0 0.0005 0.0042 0.0064 -0.0001 -0.0051 0.0022 0.0001 27 FE 4f1+ 0.0062 0.0046 -0.0045 -0.0041 0.0000 0.0003 0.0000 28 FE 4f2+ 0.0061 -0.0038 0.0034 0.0122 0.0000 0.0000 0.0000 29 FE 4f3+ -0.0002 0.0000 -0.0023 0.0004 0.0037 0.0034 0.0024 30 O1 2pz -0.0417 0.0074 0.0012 -0.0048 0.0072 -0.0084 0.0008 31 O1 2pz 0.3027 -0.0729 0.0822 0.0329 -0.0905 0.0644 -0.0032 32 O1 2pz -0.8998 0.0766 0.0976 -1.4828 0.3269 0.1204 0.5602 33 O23 2pz 0.0424 0.0016 0.0115 0.0041 0.0145 -0.0175 0.0015 34 O23 2pz -0.3072 0.1165 -0.0241 -0.0304 -0.1813 0.1327 -0.0055 35 O23 2pz 0.8926 0.1549 0.2128 1.4639 0.6495 0.2437 1.1174 36 N1 1s -0.1533 -0.0316 -0.0348 0.2929 0.0608 0.2759 0.0457 37 N1 2px -0.7424 0.0671 -0.0470 0.1166 0.0060 0.0380 -0.0228 38 N1 2px 1.5170 -0.1164 0.2008 -0.6828 0.0806 -0.1932 0.1345 39 N1 2py -0.0309 -0.0058 0.0023 0.0558 0.0098 0.0611 -0.0391 40 N1 2py 0.1564 0.2180 0.0577 -0.3804 0.1398 -0.3172 0.2343 41 N1 2pz 0.4594 0.0016 0.0670 0.0790 0.0064 0.1462 0.0543 42 N1 2pz -1.2049 0.1556 -0.1765 -0.5529 0.0595 -0.9988 -0.5071 43 N2 1s 0.1555 -0.0112 -0.0249 -0.2951 0.0306 0.1379 0.0237 44 N2 2px -0.4054 0.0303 -0.0198 0.1077 -0.0061 -0.0358 0.0227 45 N2 2px 0.9160 -0.0511 -0.0935 -0.6695 -0.0791 0.1846 -0.1342 46 N2 2pz -0.4703 0.0480 -0.0008 -0.0781 0.0029 0.0731 0.0276 47 N2 2pz 1.2484 -0.2027 0.1182 0.5488 0.0298 -0.4990 -0.2548 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9899 1.9851 1.9713 1.0281 0.9879 0.0171 0.0073 0.0066 0.0048 0.0035 1 FE 2py 0.1330 0.0832 0.0287 -0.0010 -0.0022 0.0459 -0.0497 -0.0266 -0.1127 -0.0507 2 FE 2py 0.8781 0.5581 0.1980 -0.0071 -0.0158 0.3808 -0.4512 -0.2494 -1.0960 -0.5240 3 FE 2py 0.4546 0.3101 0.0759 0.0081 0.0059 -0.1265 0.3457 0.1848 1.0484 0.5896 4 FE 2py 0.0253 -0.0058 -0.2139 0.0467 0.0738 -0.9909 1.2798 0.3886 1.3312 1.1919 5 FE 2py 0.1871 -0.3897 0.0743 -0.0608 -0.0783 0.0186 -0.0912 0.2854 0.6317 -0.3285 6 FE 3d2- 0.0098 -0.0414 0.1163 -0.3820 1.2117 -0.1399 -0.6061 -0.3619 0.3484 0.1201 7 FE 3d2- 0.0229 -0.0615 0.0785 -0.1143 0.3074 0.0924 1.2135 0.5544 -0.9377 -0.2119 8 FE 3d2- -0.0234 0.0414 0.0489 0.0028 -0.0293 0.2090 -0.0480 0.0596 -0.1354 -0.0635 9 FE 3d1- 0.0230 -0.0661 0.1092 1.2132 0.3978 0.0107 -0.3707 0.7204 0.0298 0.1390 10 FE 3d1- 0.0404 -0.0934 0.0804 0.3221 0.0889 -0.0568 0.8639 -1.5294 -0.3709 -0.2410 11 FE 3d1- 0.1739 -0.3704 0.1578 -0.1292 -0.1458 0.3963 -0.6033 -0.0992 -0.0842 -0.2767 12 FE 4f3- -0.0020 -0.0018 -0.0001 -0.0001 -0.0001 0.0047 -0.0085 -0.0037 -0.0305 -0.0259 13 FE 4f2- -0.0006 -0.0018 -0.0028 0.0002 0.0010 0.0008 -0.0133 -0.0046 -0.0369 -0.0282 14 FE 4f1- 0.0004 0.0003 0.0010 0.0001 -0.0002 0.0087 -0.0017 -0.0096 0.0157 -0.0133 15 O23 2pz -0.1324 0.0801 0.7906 -0.0651 -0.1712 -1.1923 -0.2930 0.1342 -0.4903 -0.0359 16 O23 2pz -0.1369 0.1221 0.6373 -0.0607 -0.1590 0.6792 0.0809 0.1353 1.1802 0.2971 17 O23 2pz 0.1313 -0.2997 0.1669 -0.0818 -0.0925 0.2234 0.2039 0.2983 1.3587 0.3856 18 N1 1s 0.0859 -0.1732 0.0424 -0.0215 -0.0280 0.0552 -0.0478 -0.0372 -0.1503 0.3476 19 N1 2px -0.2127 0.4370 -0.0961 0.0557 0.0840 -0.1004 0.1918 0.0833 0.2100 -0.5549 20 N1 2px -0.1929 0.3999 -0.1150 0.0777 0.1035 -0.1687 0.3778 -0.2617 -0.3320 0.8955 21 N1 2py -0.3608 0.7448 -0.1790 0.1077 0.1399 -0.2273 0.3051 0.0412 0.3953 -0.9766 22 N1 2py -0.4525 0.9279 -0.2055 0.1794 0.2353 -0.2129 0.8212 -0.4622 -0.6233 1.5992 23 N1 2pz -0.3015 0.6200 -0.1388 0.0923 0.1101 -0.1572 0.2252 -0.0180 0.3549 -0.7849 24 N1 2pz -0.3586 0.7427 -0.1959 0.1536 0.1954 -0.2869 0.8069 -0.3155 -0.4064 1.3898 25 N2 2py 0.0037 -0.0058 -0.0063 0.0056 -0.0028 -0.0267 -0.0132 -0.0516 0.0156 -0.0072 26 N2 2py -0.0597 0.1181 -0.0031 0.0224 0.0280 0.0414 0.0819 -0.0054 -0.0285 0.0243 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0093 0.0230 0.0051 0.0875 0.0102 0.0024 0.0000 0.0125 0.0024 -0.0166 2 FE 2py -0.1179 0.2677 0.0503 1.1383 0.1318 0.1207 0.0021 -0.3579 0.0588 0.2084 3 FE 2py 0.1607 -0.3962 -0.0816 -1.6579 -0.3411 -0.2174 -0.0020 0.6756 -0.1599 -0.4848 4 FE 2py -0.2853 0.9670 0.3013 3.4819 2.8825 0.8123 -0.0144 -3.0673 1.0663 2.8828 5 FE 2py 0.0220 0.0677 0.0700 0.4878 -0.0490 0.3691 0.0121 -1.7602 -0.3040 0.9189 6 FE 3d2- 0.0004 0.0285 0.0192 0.1438 -0.0117 0.1724 0.0021 0.1079 0.0845 -0.0642 7 FE 3d2- 0.0056 -0.1038 -0.0664 -0.5170 -0.0427 -0.6586 -0.0062 -0.4793 -0.4644 0.3100 8 FE 3d2- 0.0466 -0.0990 0.0196 -0.1143 -0.7529 2.7103 0.0409 1.1572 2.3833 -3.5387 9 FE 3d1- -0.0005 0.0333 -0.0063 0.1659 0.0169 -0.1830 -0.0032 0.0963 -0.0273 0.0485 10 FE 3d1- 0.0141 -0.1442 0.0018 -0.6666 -0.1686 0.7278 0.0146 -0.4646 0.1120 -0.3598 11 FE 3d1- 0.2415 -0.3185 -0.1570 -0.2534 -2.7194 -3.4202 -0.0159 1.8302 -3.5007 0.3154 12 FE 4f3- 1.0894 0.8773 0.1300 -0.1424 0.0017 0.0004 0.0526 0.0011 0.0029 0.0013 13 FE 4f2- 0.8013 -1.0284 0.4618 0.2325 0.1586 -0.0157 -0.0031 0.0172 0.0580 0.0650 14 FE 4f1- 0.3807 -0.2534 -1.3266 0.1424 0.0794 0.0493 -0.0001 -0.0133 0.0295 0.0282 15 O23 2pz 0.0408 -0.0899 -0.0390 -0.2032 -0.5409 0.0891 0.0105 -0.3470 -0.2651 -0.3034 16 O23 2pz -0.1546 0.3893 0.1196 1.0848 1.8723 -0.1505 -0.0323 0.8079 1.0223 1.3164 17 O23 2pz 0.1248 0.1790 0.1099 1.6292 -0.8704 -1.4799 0.0103 -4.0612 -3.3292 1.9489 18 N1 1s -0.0028 -0.0018 -0.0016 -0.0464 0.0030 -0.0156 0.0015 0.1241 -0.0559 -0.1220 19 N1 2px 0.0058 0.0095 0.0102 0.0944 -0.3451 0.5091 -0.9704 0.3213 -0.3577 0.6081 20 N1 2px 0.0519 0.0913 0.0072 0.1675 0.1479 -0.7861 -0.9671 0.1591 -1.0125 1.5017 21 N1 2py -0.0124 0.0387 0.0190 0.2489 0.2419 0.1042 0.5615 0.2167 -0.7952 -0.4694 22 N1 2py -0.0513 0.0591 0.0144 0.1515 0.9518 0.0728 0.5421 -0.5830 -0.4020 0.1931 23 N1 2pz 0.0055 0.0105 0.0078 0.1568 -0.6240 -0.5809 0.0032 -0.2254 1.0179 -0.0125 24 N1 2pz -0.0685 0.1775 0.0285 0.4709 0.6813 0.8421 0.0064 -0.4131 2.0178 -0.2961 25 N2 2py -0.0033 0.0177 0.0015 0.0415 0.3954 -0.3660 -0.5791 -0.1781 -0.0836 -0.7498 26 N2 2py 0.0185 0.0231 0.0103 -0.0805 0.3169 0.7416 -0.5460 -0.4354 0.6738 -1.2129 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0002 -0.0210 0.0543 -0.1952 1.7488 0.1522 2 FE 2py 0.0000 0.0257 0.0063 -0.0597 1.2118 0.1131 3 FE 2py -0.0011 -0.0986 0.0544 -0.1100 -0.7435 -0.0860 4 FE 2py 0.0088 0.9829 -0.3261 0.9381 0.9110 0.3864 5 FE 2py 0.0164 -0.6114 -0.6906 0.3875 -0.2142 5.9300 6 FE 3d2- -0.0002 -0.0196 -0.0007 0.0123 -0.0015 0.0084 7 FE 3d2- 0.0005 0.1003 -0.0325 -0.0947 0.0056 -0.0397 8 FE 3d2- -0.0152 -0.4764 2.5429 0.3686 -0.1857 -1.0620 9 FE 3d1- 0.0005 -0.0252 -0.0098 0.0033 0.0039 -0.0020 10 FE 3d1- -0.0032 0.1216 0.1307 -0.0268 -0.0254 -0.0027 11 FE 3d1- 0.0080 -1.0887 -1.8377 -1.5133 -0.3392 -1.2597 12 FE 4f3- -0.0442 0.0006 0.0005 0.0021 -0.0015 -0.0019 13 FE 4f2- 0.0006 0.0182 0.0115 0.0076 0.0048 -0.0125 14 FE 4f1- -0.0002 0.0165 -0.0179 -0.0044 0.0052 -0.0040 15 O23 2pz -0.0019 -0.0373 0.0633 -0.0724 -0.0091 0.0081 16 O23 2pz 0.0071 0.2264 -0.3543 0.5243 0.1844 -0.0601 17 O23 2pz 0.0105 0.1686 -1.1586 -1.5881 0.0645 2.5283 18 N1 1s -0.0217 2.0120 0.1279 0.2834 0.0037 0.5065 19 N1 2px -1.0964 0.1075 0.7220 0.0452 -0.0036 0.0542 20 N1 2px 1.5314 0.0655 -2.1349 -0.2062 0.1304 -0.3907 21 N1 2py 0.6284 0.0599 -0.0187 0.7871 0.0786 0.1790 22 N1 2py -0.8812 0.4489 0.2035 -1.7173 -0.0759 -1.1191 23 N1 2pz -0.0003 0.3868 -0.5986 -0.8154 -0.0630 0.1384 24 N1 2pz -0.0050 -0.0382 1.7540 2.1717 0.3738 -0.9520 25 N2 2py -0.6347 -0.0806 -0.6365 0.3512 0.0418 0.0439 26 N2 2py 0.8730 0.1966 1.9535 -0.6741 -0.1496 -0.2242 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4899 0.4822 0.9662 1.8256 3.6475 0.1251 0.0625 2px 4.2622 0.0000 0.0000 1.5224 3.6530 1.1529 2.4000 2pz 4.7721 0.0000 0.0000 1.6458 3.3085 2.4439 1.2190 3d0 1.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.7282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.7781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2709 0.0000 0.0000 1.9165 3.2460 3.5852 -0.0340 3d2- 2.1498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8317 0.4822 0.9662 6.9103 13.8551 7.3071 3.6476 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.02400602 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.02287219 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.59833597 0.00000000 0.00000000 -214.73809469 0.00000000 -452.84977552 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.55220697 0.00000000 0.00000000 -30.70032311 0.00000000 3.94802284 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.19559914 0.00000000 0.00000000 118.98596105 0.00000000 -238.18156019 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.17605684 0.00000000 0.00000000 -17.39823104 0.00000000 34.57428789 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00018910 0.00021072 -0.00040661 0.00022465 -0.00016034 VJTIP -0.00000253 0.00000362 -0.00000348 0.00000292 0.00000054 VJTIM -0.00137802 0.00142157 -0.00136675 0.00140042 0.00007722 ATVX 0.00003442 -0.00018089 0.00013037 -0.00018661 -0.00020271 AIVX -0.00016716 0.00014015 -0.00010320 0.00012706 -0.00000314 VJAIP 0.00001004 -0.00001035 0.00001330 0.00000709 0.00002008 VJAIM -0.00001174 -0.00000858 0.00000417 0.00000581 -0.00001033 BVATP -0.00010354 0.00011897 -0.00010283 0.00011903 0.00003164 BVATM 0.00025359 -0.00024916 0.00025266 -0.00025216 0.00000493 BJATP 0.00000379 0.00000902 -0.00000345 -0.00000768 0.00000168 BJATM 0.00002268 0.00000958 0.00000221 -0.00000872 0.00002576 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00152754 0.00146466 -0.00158361 0.00143181 -0.00021468 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00024243 -0.00006893 0.00063609 -0.00008080 0.00024393 VJTIP -0.00003610 -0.00001629 -0.00003949 -0.00001443 -0.00010631 VJTIM 0.00143386 -0.00154898 0.00154331 -0.00153193 -0.00010374 ATVX -0.00059202 0.00023564 -0.00001955 0.00021659 -0.00015934 AIVX 0.00035841 -0.00017605 0.00035522 -0.00015926 0.00037832 VJAIP 0.00045069 -0.00000133 -0.00024885 0.00000234 0.00020285 VJAIM 0.00035147 -0.00000121 -0.00019461 0.00000198 0.00015763 BVATP 0.00010290 -0.00013808 0.00009878 -0.00013598 -0.00007238 BVATM -0.00027389 0.00028938 -0.00024079 0.00029108 0.00006578 BJATP -0.00033062 0.00000121 0.00015295 -0.00000159 -0.00017805 BJATM -0.00029126 0.00000108 0.00017051 -0.00000150 -0.00012118 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00093101 -0.00142357 0.00221357 -0.00141350 0.00030752 ******************************************************************************** Single-state initialization phase begins for state 3 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6847 -3.1247 -3.1127 -1.5559 -1.5313 -0.9719 -0.9090 -0.8264 -0.7998 -0.7511 1 FE 1s 0.6130 -0.0010 -0.0001 -0.0386 -0.0095 -0.0810 0.0073 -0.0534 0.0038 -0.0010 2 FE 1s 1.0869 -0.0025 -0.0004 -0.0803 -0.0197 -0.1741 0.0155 -0.0965 0.0070 -0.0017 3 FE 1s 0.7211 0.0003 0.0004 -0.0647 -0.0160 -0.1413 0.0138 -0.1653 0.0118 -0.0034 4 FE 1s 0.0238 0.0030 0.0009 0.1683 0.0415 0.2413 -0.0203 0.0394 -0.0036 -0.0006 5 FE 1s -0.0081 -0.0025 -0.0008 -0.0135 -0.0030 -0.0566 0.0040 0.0251 -0.0015 0.0014 6 FE 1s 0.0007 -0.0001 0.0000 -0.0039 -0.0010 0.0117 -0.0015 0.0472 -0.0033 0.0010 7 FE 2px 0.0000 -0.0372 0.1534 0.0023 -0.0087 0.0011 0.0126 -0.0008 -0.0115 0.0052 8 FE 2px -0.0002 -0.2469 1.0179 0.0158 -0.0612 0.0077 0.0903 -0.0058 -0.0823 0.0370 9 FE 2px -0.0002 -0.1298 0.5354 0.0049 -0.0190 0.0024 0.0300 -0.0053 -0.0638 0.0523 10 FE 2px 0.0001 -0.0015 0.0049 -0.0115 0.0456 -0.0055 -0.0718 0.0081 0.1058 -0.0655 11 FE 2px 0.0002 0.0000 0.0002 0.0007 -0.0028 0.0003 0.0002 0.0203 0.2121 -0.2219 12 FE 2pz -0.0001 -0.1528 -0.0371 0.0097 0.0024 0.0151 -0.0011 -0.0167 0.0012 -0.0004 13 FE 2pz -0.0006 -1.0132 -0.2457 0.0675 0.0165 0.1078 -0.0077 -0.1191 0.0082 -0.0027 14 FE 2pz 0.0006 -0.5381 -0.1307 0.0266 0.0066 0.0307 -0.0015 -0.1043 0.0075 -0.0023 15 FE 2pz -0.0010 -0.0055 -0.0010 -0.0630 -0.0157 -0.0426 0.0005 0.2923 -0.0211 0.0061 16 FE 2pz 0.0010 0.0026 0.0007 0.0102 0.0025 0.0428 -0.0054 0.1795 -0.0133 0.0036 17 FE 3d0 0.0022 0.0017 0.0004 0.0026 0.0008 0.0430 -0.0045 -0.0077 -0.0016 -0.0006 18 FE 3d0 0.0018 0.0046 0.0011 0.0050 0.0013 0.0317 -0.0032 0.0133 -0.0020 0.0002 19 FE 3d0 0.0002 -0.0077 -0.0023 0.0106 0.0028 -0.0003 -0.0003 0.0268 -0.0016 0.0011 20 FE 3d1+ 0.0001 -0.0004 0.0017 0.0086 -0.0328 0.0113 0.1300 0.0067 0.0490 -0.0853 21 FE 3d1+ 0.0000 -0.0001 0.0010 0.0076 -0.0296 0.0056 0.0651 0.0073 0.0612 -0.0917 22 FE 3d1+ 0.0001 -0.0003 0.0015 -0.0003 0.0006 0.0024 0.0315 0.0135 0.1385 -0.1487 23 FE 3d2+ 0.0001 0.0003 -0.0012 -0.0055 0.0215 -0.0040 -0.0479 -0.0068 -0.0983 -0.0341 24 FE 3d2+ 0.0007 0.0001 -0.0006 -0.0048 0.0171 -0.0026 -0.0196 -0.0069 -0.0852 -0.0082 25 FE 3d2+ -0.0004 -0.0004 0.0014 -0.0020 0.0075 -0.0046 -0.0503 -0.0162 -0.1654 0.1536 26 FE 4f0 -0.0003 -0.0009 -0.0002 0.0010 0.0002 -0.0001 0.0001 -0.0008 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0003 0.0010 -0.0003 0.0010 -0.0004 -0.0034 -0.0006 0.0003 -0.0001 28 FE 4f2+ -0.0001 -0.0002 -0.0005 0.0005 -0.0017 0.0004 0.0022 0.0009 0.0012 0.0039 29 FE 4f3+ -0.0001 0.0002 0.0005 0.0012 0.0003 0.0007 -0.0001 -0.0010 0.0001 0.0000 30 H1 1s 0.0003 0.0005 0.0000 0.0399 0.1123 -0.1107 0.2002 0.0267 0.0082 0.0448 31 H1 1s -0.0004 0.0009 -0.0003 -0.0028 0.0115 -0.0418 0.0861 0.0573 0.0857 -0.0536 32 H2 1s 0.0003 0.0009 0.0004 0.1513 -0.0636 -0.2710 -0.1684 0.0479 -0.0124 -0.0422 33 H2 1s -0.0012 0.0011 0.0009 0.0028 -0.0113 -0.1047 -0.0749 0.0887 -0.0954 0.0577 34 O1 1s -0.0004 -0.0019 -0.0041 -0.1552 -0.4117 -0.0019 0.0555 0.0289 0.0261 0.0107 35 O1 1s -0.0003 0.0024 0.0067 0.1759 0.4822 0.0104 -0.0979 -0.0285 0.0097 -0.1044 36 O1 2px -0.0003 -0.0020 -0.0043 0.0056 0.0338 -0.2302 0.4170 0.0655 0.0268 0.0814 37 O1 2px 0.0000 -0.0031 -0.0031 0.0043 0.0060 -0.1840 0.3457 0.0264 -0.0076 0.0960 38 O1 2px 0.0017 -0.0002 -0.0003 0.0191 0.0181 -0.0102 0.0613 -0.0354 -0.1004 0.1068 39 O23 1s -0.0013 -0.0070 0.0024 -0.5751 0.2274 -0.0164 -0.0528 0.0498 -0.0313 -0.0085 40 O23 1s 0.0000 0.0086 -0.0036 0.6642 -0.2709 0.0448 0.0923 -0.0623 -0.0044 0.1013 41 O23 2px 0.0007 0.0033 0.0000 -0.0173 0.0174 0.2746 0.0680 -0.0401 0.4611 0.5792 42 O23 2px 0.0004 0.0032 0.0026 -0.0053 0.0026 0.2218 0.0630 -0.0117 0.3473 0.5154 43 O23 2px -0.0020 0.0003 0.0003 -0.0241 0.0022 0.0154 0.0043 0.0054 -0.1856 0.3389 44 O23 2py 0.0011 0.0062 -0.0025 -0.0262 0.0168 0.4917 0.3655 -0.1116 -0.2231 -0.2472 45 O23 2py 0.0005 0.0070 -0.0017 -0.0079 0.0000 0.3963 0.3009 -0.0512 -0.2054 -0.1899 46 O23 2py -0.0028 0.0006 -0.0003 -0.0407 0.0006 0.0318 0.0621 0.0473 -0.0149 -0.0700 47 N1 1s 0.0021 -0.0026 0.0010 0.0041 0.0002 0.0261 0.0044 0.1594 0.0717 -0.0721 48 N1 2px 0.0000 0.0018 -0.0004 -0.0063 -0.0001 -0.0592 -0.0111 -0.3822 -0.1780 0.1726 49 N1 2px -0.0011 0.0017 -0.0029 -0.0002 -0.0144 -0.0424 -0.0028 -0.3296 -0.3074 0.2991 50 N1 2py -0.0001 0.0032 -0.0010 -0.0103 -0.0022 -0.1024 -0.0184 -0.6628 -0.3192 0.3185 51 N1 2py -0.0018 0.0019 -0.0007 -0.0075 0.0026 -0.0756 -0.0304 -0.5528 -0.3464 0.3234 52 N1 2pz 0.0000 0.0024 -0.0009 -0.0093 -0.0019 -0.0843 -0.0139 -0.5306 -0.2681 0.2555 53 N1 2pz -0.0022 0.0065 0.0000 -0.0054 -0.0019 -0.0819 -0.0181 -0.6534 -0.2765 0.2933 54 N2 1s 0.0010 -0.0007 -0.0018 0.0017 0.0014 0.0118 -0.0102 0.0681 -0.0882 0.0771 55 N2 2px -0.0004 -0.0012 -0.0023 0.0053 0.0030 0.0531 -0.0485 0.3242 -0.4441 0.3861 56 N2 2px 0.0004 -0.0004 -0.0027 0.0042 -0.0017 0.0371 -0.0487 0.2531 -0.5189 0.4498 57 N2 2pz 0.0003 0.0007 0.0017 -0.0043 -0.0018 -0.0380 0.0329 -0.2231 0.3223 -0.2720 58 N2 2pz -0.0007 0.0027 0.0025 -0.0027 -0.0007 -0.0365 0.0387 -0.2813 0.3437 -0.3142 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0398 -0.7270 -1.0221 -0.1872 -0.1546 -0.1427 -0.0897 -0.0707 -0.0410 -0.0117 1 FE 1s -0.0025 0.0004 -0.0018 -0.0356 -0.0005 0.0165 -0.0545 0.0016 -0.0005 0.0038 2 FE 1s -0.0047 0.0009 -0.0033 -0.0840 -0.0008 0.0281 -0.1242 0.0038 -0.0015 0.0082 3 FE 1s -0.0060 0.0002 -0.0051 -0.0592 -0.0022 0.0671 -0.1136 0.0030 0.0004 0.0088 4 FE 1s 0.0489 -0.0028 0.0424 0.5409 0.0086 -0.1316 1.0570 -0.0078 -0.0020 -1.2841 5 FE 1s -0.0089 0.0009 -0.0077 0.0569 -0.0172 0.7977 2.6007 -0.0758 0.0653 -0.2090 6 FE 1s -0.0024 0.0000 -0.0021 0.9379 0.0001 -0.4331 -1.7763 0.0387 -0.0267 0.3663 7 FE 2px -0.0011 -0.0021 0.0012 0.0001 0.0055 0.0001 0.0002 0.0048 0.0017 0.0007 8 FE 2px -0.0076 -0.0151 0.0087 0.0005 0.0402 0.0008 0.0011 0.0351 0.0125 0.0051 9 FE 2px -0.0007 0.0121 0.0008 -0.0001 -0.0186 -0.0009 0.0008 0.0273 0.0141 0.0026 10 FE 2px 0.0118 -0.0124 -0.0134 -0.0005 0.5465 0.0281 -0.0320 -1.0323 0.1529 -0.0441 11 FE 2px -0.0082 -0.0758 0.0098 -0.0039 -1.8998 -0.0759 0.0546 1.4030 -0.7608 0.1469 12 FE 2pz 0.0015 0.0000 0.0013 0.0004 0.0003 -0.0054 0.0034 0.0000 0.0001 -0.0105 13 FE 2pz 0.0111 0.0000 0.0097 0.0026 0.0020 -0.0394 0.0245 0.0002 0.0006 -0.0766 14 FE 2pz 0.0031 -0.0001 0.0027 0.0469 -0.0006 0.0202 0.0714 -0.0020 0.0016 -0.0278 15 FE 2pz -0.0255 0.0004 -0.0224 -0.4329 0.0109 -0.4519 -0.7131 0.0085 -0.0233 1.1201 16 FE 2pz 0.0111 -0.0001 0.0096 0.4343 -0.0774 2.3167 0.5431 0.0236 0.0592 -3.0937 17 FE 3d0 0.9027 -0.0035 0.7817 -0.0226 0.0008 -0.0297 -0.0321 0.0005 0.0041 -0.1124 18 FE 3d0 0.3045 -0.0002 0.2651 -0.0184 0.0001 -0.0070 -0.0313 0.0010 0.0016 -0.1354 19 FE 3d0 0.0297 0.0003 0.0265 0.0944 0.0110 -0.3615 0.3520 -0.0184 -0.0218 1.4542 20 FE 3d1+ 0.5015 0.9893 -0.5743 -0.0011 0.0093 0.0009 -0.0032 -0.0443 0.0959 0.0046 21 FE 3d1+ 0.1540 0.2942 -0.1764 0.0011 -0.0326 -0.0018 0.0028 0.0467 0.0280 0.0038 22 FE 3d1+ -0.0126 -0.0987 0.0141 0.0036 0.2569 0.0076 0.0050 0.1914 -0.1189 -0.0448 23 FE 3d2+ 0.6343 -0.7807 -0.7342 0.0006 0.0263 0.0005 0.0016 0.0647 0.0457 0.0048 24 FE 3d2+ 0.1942 -0.2336 -0.2264 -0.0007 0.0178 0.0014 -0.0020 -0.0341 0.0543 0.0055 25 FE 3d2+ 0.0117 0.1250 -0.0138 0.0026 -0.0893 -0.0098 0.0238 0.9227 -0.4334 -0.0632 26 FE 4f0 -0.0020 -0.0002 -0.0015 -0.0008 0.0000 0.0007 -0.0014 0.0006 0.0004 0.0041 27 FE 4f1+ -0.0003 0.0001 0.0004 0.0000 0.0001 0.0000 0.0000 -0.0014 -0.0004 0.0005 28 FE 4f2+ 0.0001 -0.0009 -0.0002 0.0001 0.0000 -0.0002 -0.0001 -0.0011 -0.0026 -0.0008 29 FE 4f3+ -0.0001 0.0000 -0.0002 -0.0004 -0.0001 0.0010 -0.0005 -0.0004 -0.0004 0.0012 30 H1 1s 0.0075 -0.0346 0.0227 0.0147 -0.0029 -0.0219 0.0403 -0.0371 0.0454 -0.0041 31 H1 1s -0.0035 -0.0624 0.0140 -0.0616 -0.0759 0.0263 -0.1689 0.3743 -0.2622 -0.1157 32 H2 1s 0.0390 0.0345 0.0177 0.0309 0.0061 -0.0452 0.0863 0.0351 -0.0476 -0.0140 33 H2 1s 0.0182 0.0628 -0.0013 -0.1243 0.0754 0.0622 -0.3603 -0.3461 0.2437 -0.2642 34 O1 1s 0.0006 -0.0629 0.0087 0.0394 -0.0362 -0.0404 0.0581 -0.0499 0.0348 -0.0314 35 O1 1s -0.0208 0.1035 -0.0226 -0.1256 0.2003 0.1313 -0.2231 0.0471 -0.0314 0.0586 36 O1 2px 0.0092 -0.0774 0.0318 -0.0246 0.0599 0.0232 -0.0253 0.1044 -0.1050 -0.0237 37 O1 2px 0.0169 -0.0899 0.0394 0.0060 0.1175 0.0534 0.0159 0.0649 -0.1438 -0.0047 38 O1 2px 0.0132 -0.0002 0.0127 0.2437 0.4431 -0.0734 0.6655 -1.8484 1.3998 -0.1103 39 O23 1s 0.0134 0.0629 0.0034 0.0816 0.0414 -0.0791 0.1226 0.0450 -0.0321 -0.0560 40 O23 1s -0.0486 -0.1029 -0.0379 -0.2599 -0.2161 0.2464 -0.4574 -0.0275 0.0253 0.1042 41 O23 2px 0.0541 -0.0464 -0.1034 0.0267 0.1093 -0.0181 0.0286 -0.0578 -0.1215 0.0266 42 O23 2px 0.0462 -0.0450 -0.1114 -0.0036 0.0757 -0.0479 -0.0129 -0.0968 -0.1799 0.0051 43 O23 2px 0.0091 0.0941 -0.0392 -0.2513 0.7412 0.1311 -0.7467 -0.3266 0.9193 -0.0713 44 O23 2py -0.0930 -0.0623 0.0339 0.0457 0.0101 -0.0393 0.0549 0.1529 -0.0567 0.0278 45 O23 2py -0.1080 -0.0770 0.0222 -0.0060 0.1002 -0.0848 -0.0175 0.1367 -0.0747 -0.0210 46 O23 2py -0.0381 -0.0538 -0.0050 -0.4442 0.0610 0.1894 -1.3089 -1.8862 1.0768 0.1800 47 N1 1s -0.0031 -0.0188 0.0034 -0.0612 0.0228 -0.0313 -0.0723 0.0069 0.0104 -0.0285 48 N1 2px 0.0126 0.0551 -0.0188 0.0397 -0.1095 -0.0432 0.0822 -0.2031 -0.2601 -0.0858 49 N1 2px 0.0160 0.1194 -0.0031 -0.0060 -0.0134 -0.2063 0.1208 -0.9726 -0.6161 -0.1030 50 N1 2py 0.0030 0.1005 -0.0105 0.0703 0.0445 -0.0678 0.1461 0.0927 0.2515 -0.0778 51 N1 2py 0.0330 0.1605 -0.0112 -0.0047 0.1891 -0.3581 0.2455 0.4782 0.6131 0.0131 52 N1 2pz 0.0235 0.0818 -0.0039 0.0866 0.0058 0.1644 0.1497 -0.1045 -0.1234 0.4070 53 N1 2pz 0.0004 0.1345 -0.0263 0.0543 0.0808 0.1639 0.1566 -0.3137 -0.3503 1.0469 54 N2 1s 0.0029 0.0189 -0.0037 -0.0306 -0.0206 -0.0166 -0.0358 -0.0029 -0.0129 -0.0164 55 N2 2px 0.0147 0.1149 -0.0138 -0.0411 -0.0199 0.0379 -0.0855 -0.0126 0.0774 0.0305 56 N2 2px 0.0136 0.1993 -0.0317 0.0042 0.1388 0.2113 -0.1438 -0.0558 0.2100 -0.0739 57 N2 2pz -0.0061 -0.0819 0.0194 0.0432 -0.0137 0.0790 0.0769 0.0962 0.1126 0.1917 58 N2 2pz -0.0196 -0.1349 0.0099 0.0256 -0.0876 0.0684 0.0854 0.2983 0.3191 0.4864 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0091 0.0046 0.0533 0.0553 0.1258 0.1462 0.1834 0.2102 0.2202 0.2877 1 FE 1s 0.0005 -0.0075 -0.0074 0.1769 0.0012 -0.0114 0.0192 -0.0002 -0.0026 0.0012 2 FE 1s 0.0010 0.0162 -0.0142 0.3494 0.0051 -0.0722 0.0304 0.0004 -0.0051 0.0030 3 FE 1s 0.0011 -0.1464 -0.0269 0.6156 -0.0081 0.1917 0.0975 -0.0042 -0.0088 0.0016 4 FE 1s -0.1030 3.4065 0.2378 -4.2805 0.3136 -6.1302 1.4545 0.1255 -0.0206 0.0182 5 FE 1s -0.0086 -2.0954 -0.1548 3.3334 -0.0958 1.9767 -0.9394 -0.0399 0.0241 -0.0067 6 FE 1s 0.0252 0.1210 0.0208 -0.6152 -0.0204 0.2880 0.2487 -0.0028 -0.0041 -0.0013 7 FE 2px -0.0098 0.0002 -0.0032 0.0000 -0.0276 -0.0011 -0.0004 0.0078 0.0006 0.0171 8 FE 2px -0.0713 0.0013 -0.0235 -0.0004 -0.2027 -0.0084 -0.0028 0.0575 0.0043 0.1263 9 FE 2px -0.0254 -0.0004 0.0106 0.0005 -0.1556 -0.0093 -0.0010 0.0541 0.0522 0.0821 10 FE 2px 0.5753 0.0043 0.0405 -0.0102 2.4500 0.1407 0.0132 -0.8216 -1.1098 0.1229 11 FE 2px -2.1035 -0.0056 -1.4549 -0.0430 0.0322 -0.0242 0.0126 0.0458 0.8226 -1.5195 12 FE 2pz -0.0010 0.0144 0.0000 0.0051 -0.0017 0.0296 0.0018 -0.0002 0.0007 -0.0001 13 FE 2pz -0.0070 0.1051 0.0001 0.0374 -0.0127 0.2175 0.0136 -0.0018 0.0051 -0.0004 14 FE 2pz -0.0019 0.0026 -0.0015 0.0409 -0.0070 0.1490 -0.0328 -0.0020 0.0049 -0.0020 15 FE 2pz 0.0908 -1.0892 0.0147 -0.9948 0.0329 -0.5343 -0.8196 -0.0150 -0.0314 0.0046 16 FE 2pz -0.2444 1.2428 0.0240 0.4473 0.0422 -0.6007 -0.0023 0.0128 0.0006 0.0006 17 FE 3d0 -0.0098 -0.1108 -0.0012 0.0551 0.0043 -0.1061 0.1498 0.0022 -0.0048 0.0009 18 FE 3d0 -0.0113 -0.0019 0.0065 -0.0871 0.0052 -0.1200 0.2345 0.0060 -0.0088 -0.0004 19 FE 3d0 0.1323 -0.1647 -0.0761 1.1092 -0.0337 1.2357 -4.3821 -0.0648 0.1142 -0.0004 20 FE 3d1+ -0.0385 0.0010 -0.0163 0.0033 -0.0708 -0.0070 0.0024 -0.0664 0.0900 -0.0891 21 FE 3d1+ -0.0338 0.0012 -0.0264 -0.0098 0.0980 0.0027 0.0012 -0.1328 0.0572 -0.0628 22 FE 3d1+ 0.6453 -0.0178 0.9304 0.0349 0.0906 0.0403 -0.0170 2.0939 0.3017 1.3789 23 FE 3d2+ -0.0476 0.0004 -0.0382 -0.0034 0.0406 -0.0004 0.0028 -0.1614 0.0348 0.0793 24 FE 3d2+ -0.0545 0.0024 -0.0669 0.0020 -0.0649 -0.0033 -0.0003 -0.1599 -0.0554 0.0491 25 FE 3d2+ 0.8958 -0.0178 0.9673 0.0421 0.1899 0.0499 -0.0435 3.1998 -0.4874 -2.0651 26 FE 4f0 -0.0002 -0.0015 0.0001 0.0036 0.0010 -0.0015 -0.0010 0.0000 0.0000 0.0007 27 FE 4f1+ -0.0023 -0.0004 0.0034 -0.0006 -0.0015 0.0000 0.0004 0.0009 0.0055 0.0021 28 FE 4f2+ 0.0021 -0.0005 -0.0012 0.0000 0.0023 -0.0002 -0.0005 -0.0027 -0.0038 -0.0054 29 FE 4f3+ 0.0007 0.0021 -0.0001 0.0008 -0.0001 -0.0061 0.0021 -0.0007 0.0001 0.0004 30 H1 1s -0.0082 0.0709 0.0424 -0.0584 0.0105 0.0747 -0.0362 -0.0108 0.1764 -0.0235 31 H1 1s -0.1850 0.1876 0.0812 -0.4394 0.1805 0.8178 -0.1477 0.1477 2.3452 -0.7495 32 H2 1s 0.0070 0.1451 -0.0340 -0.1238 -0.0213 0.1567 -0.0833 0.0060 -0.1735 0.0212 33 H2 1s 0.1500 0.4401 -0.0312 -0.9097 -0.3027 1.6942 -0.4095 -0.2097 -2.3494 0.7309 34 O1 1s 0.0409 0.0204 0.0351 -0.0699 0.0459 0.0723 0.0260 -0.0225 0.0382 -0.0766 35 O1 1s -0.0908 -0.0501 -0.1156 0.2675 -0.5250 -0.6485 -0.0815 0.0849 -0.3501 1.1372 36 O1 2px 0.0109 -0.0840 -0.0681 -0.0702 0.0241 0.0230 0.0212 -0.0581 -0.2182 0.0465 37 O1 2px 0.0476 -0.1770 -0.1674 -0.0248 0.0999 0.0258 -0.0501 -0.2239 -0.7112 0.0140 38 O1 2px 0.7568 0.8826 0.7565 0.4410 -0.3105 -1.2826 -0.3514 -0.5283 -2.0354 2.1362 39 O23 1s -0.0494 0.0406 -0.0249 -0.1458 -0.0601 0.1418 0.0488 0.0208 -0.0344 0.0754 40 O23 1s 0.1083 -0.1088 0.0814 0.5587 0.6287 -1.2358 -0.1288 -0.0597 0.3265 -1.1167 41 O23 2px -0.1293 0.0838 -0.1557 0.0616 -0.0163 -0.0182 -0.0282 0.2096 -0.1055 0.0806 42 O23 2px -0.2029 0.1815 -0.3235 0.0057 0.0597 0.0004 0.0317 0.5385 -0.2991 0.0537 43 O23 2px 2.4475 -0.8436 2.9917 -0.3191 -1.1611 1.2964 0.2645 1.3777 -1.7545 1.1224 44 O23 2py 0.0946 0.1436 0.0019 0.1173 0.0467 -0.0341 -0.0406 -0.1930 -0.2014 0.0093 45 O23 2py 0.1717 0.3134 -0.0053 0.0312 0.0911 -0.0162 0.0701 -0.5769 -0.6788 -0.0128 46 O23 2py -0.5365 -1.4221 -0.8368 -0.7845 0.0517 2.2647 0.5497 -1.4804 -1.3839 1.7896 47 N1 1s -0.0203 0.1035 -0.0285 0.0748 -0.0642 0.0331 0.0353 0.0077 -0.0063 -0.0726 48 N1 2px 0.3578 -0.0848 -0.1499 -0.1233 -0.1599 -0.0528 -0.0695 -0.1394 0.1074 0.0304 49 N1 2px 1.0106 -0.2314 -0.7782 -0.4453 -0.5959 -0.4092 -0.9547 -1.8675 0.6752 1.0131 50 N1 2py 0.0194 -0.1413 -0.0491 -0.2062 0.1223 -0.0631 -0.1278 0.0989 -0.0730 -0.1005 51 N1 2py 0.3277 -0.4027 0.1672 -0.7125 1.2762 -0.5104 -1.7195 1.3268 -0.3245 -0.0477 52 N1 2pz -0.0589 -0.0109 0.2348 -0.2082 -0.0319 -0.0031 0.2841 -0.0551 -0.1037 -0.1424 53 N1 2pz -0.2072 -0.1781 0.9189 -1.3026 0.4312 -0.6231 2.4242 -0.7084 -0.3790 0.0906 54 N2 1s 0.0163 0.0505 0.0260 0.0384 0.0617 0.0222 0.0190 -0.0073 0.0072 0.0734 55 N2 2px 0.2058 0.0847 -0.1307 0.1113 0.0191 0.0418 0.0738 0.0170 -0.0144 -0.0681 56 N2 2px 0.7795 0.2338 -0.2843 0.3910 0.7315 0.3958 0.9949 0.2368 0.0195 0.4614 57 N2 2pz 0.1065 -0.0024 -0.2276 -0.1181 0.0259 0.0012 0.1448 0.0599 0.0987 0.1396 58 N2 2pz 0.3190 -0.0770 -0.8485 -0.6988 -0.4178 -0.3401 1.2088 0.7622 0.2953 -0.0900 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3393 0.6508 0.7799 0.8377 0.9094 1.1465 1.1949 1.2346 1.2773 1 FE 1s 0.1185 0.0446 0.0007 0.0018 0.0002 -0.0008 -0.0133 -0.0003 -0.0012 2 FE 1s 0.2272 0.1862 0.0053 0.0701 0.0036 -0.0058 -0.0316 -0.0013 -0.0065 3 FE 1s 0.4872 -0.2388 -0.0127 -0.2719 -0.0124 0.0107 -0.0571 0.0023 0.0107 4 FE 1s -3.6489 2.3081 0.0517 0.0052 -0.0090 0.0139 1.8856 -0.0288 -0.0281 5 FE 1s -0.2210 -0.4387 -0.0115 -0.0220 -0.0016 0.0238 0.4511 0.0066 0.0422 6 FE 1s 0.3136 -0.2131 -0.0030 -0.0001 0.0009 -0.0072 -0.2443 -0.0008 -0.0117 7 FE 2px -0.0001 0.0006 -0.0268 0.0010 -0.0139 -0.0121 0.0000 -0.0148 0.0034 8 FE 2px -0.0008 0.0047 -0.2019 0.0073 -0.1055 -0.0929 -0.0004 -0.1138 0.0268 9 FE 2px 0.0027 -0.0042 0.1226 -0.0041 0.0504 0.0961 -0.0003 0.0856 -0.0084 10 FE 2px -0.0253 0.0073 -0.0755 -0.0020 0.0860 -0.8480 0.0020 0.0213 0.3739 11 FE 2px 0.0094 -0.0080 0.6128 -0.0399 0.6318 0.4564 0.0151 0.3111 -0.7192 12 FE 2pz -0.0186 0.0384 0.0005 -0.0025 -0.0003 -0.0003 -0.0057 0.0000 -0.0001 13 FE 2pz -0.1370 0.2879 0.0041 -0.0192 -0.0025 -0.0022 -0.0438 -0.0002 -0.0004 14 FE 2pz -0.1810 -0.1391 0.0009 0.1234 0.0072 0.0018 0.0447 0.0006 -0.0009 15 FE 2pz 2.6404 -0.0614 -0.0104 -0.0963 -0.0017 -0.0175 -0.9311 0.0073 -0.0023 16 FE 2pz -0.3293 -0.5162 -0.0148 -0.7470 -0.0352 0.0032 0.1073 0.0150 0.0443 17 FE 3d0 0.0345 -0.2265 0.0061 0.8571 0.0431 0.0018 0.1077 -0.0013 0.0056 18 FE 3d0 0.1489 0.3508 -0.0138 -1.5568 -0.0763 -0.0013 -0.1280 0.0008 -0.0099 19 FE 3d0 -1.8219 -0.6367 0.0245 2.0252 0.0961 -0.0115 -0.2289 0.0212 0.0394 20 FE 3d1+ 0.0047 -0.0043 0.3428 0.0187 -0.4677 -0.5436 0.0203 0.0412 -0.1837 21 FE 3d1+ -0.0078 0.0123 -1.0218 -0.0283 0.8290 1.2906 -0.0447 -0.0784 0.3738 22 FE 3d1+ 0.0184 -0.0206 1.0791 0.0258 -0.7539 -0.1913 0.0153 0.4911 -0.1917 23 FE 3d2+ -0.0015 -0.0024 0.0573 0.0300 -0.6290 0.5091 -0.0205 0.1122 0.1577 24 FE 3d2+ 0.0015 0.0034 0.1505 -0.0749 1.4223 -1.1805 0.0473 -0.2506 -0.3831 25 FE 3d2+ 0.0072 0.0016 -0.5715 0.1150 -2.0346 0.7146 -0.0370 0.7473 0.2486 26 FE 4f0 0.0063 -0.0042 0.0005 0.0109 0.0008 0.0005 -0.0012 0.0006 -0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0028 0.0031 0.0000 0.0001 -0.0068 28 FE 4f2+ 0.0003 0.0000 -0.0006 0.0000 -0.0035 -0.0074 0.0001 -0.0060 0.0021 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0014 0.0001 0.0001 0.0000 -0.0006 0.0001 30 H1 1s 0.0329 0.0804 0.1692 -0.0937 0.0305 -0.4067 0.7494 0.0648 0.7706 31 H1 1s 1.4840 -0.3341 -0.1511 0.1048 0.2346 1.1276 -1.3373 -0.0346 -1.5776 32 H2 1s 0.0583 0.1682 -0.1692 -0.1774 -0.0507 0.4636 1.5528 -0.0855 -0.7175 33 H2 1s 2.8708 -0.6681 0.1335 0.2443 -0.2048 -1.2224 -2.7966 0.0755 1.5276 34 O1 1s -0.0271 -0.0141 0.0185 0.0139 -0.0009 -0.1731 0.0237 -0.0155 0.0286 35 O1 1s -0.0556 -0.0424 0.2465 -0.1252 0.0778 -0.0541 0.2095 -0.0176 0.3371 36 O1 2px -0.2477 0.0870 0.0858 -0.0357 -0.0668 -0.0225 -0.2399 0.0645 -0.3723 37 O1 2px -0.7347 0.0364 0.1217 0.1004 0.0155 -0.5058 0.2289 -0.1434 0.2641 38 O1 2px -1.4780 0.2682 0.0096 0.1389 -0.0669 -1.0395 0.7741 -0.1411 1.1089 39 O23 1s -0.0575 -0.0279 -0.0176 0.0287 0.0026 0.1735 0.0364 0.0145 -0.0315 40 O23 1s -0.1008 -0.0686 -0.2562 -0.2265 -0.0951 0.0758 0.4474 0.0134 -0.3158 41 O23 2px 0.2465 -0.0876 -0.2286 0.0323 0.2152 -0.0377 0.2665 0.0449 -0.1585 42 O23 2px 0.7200 -0.0371 0.3415 -0.0999 -0.1986 -0.1408 -0.2368 0.0274 0.1115 43 O23 2px 1.4436 -0.2649 -0.6176 -0.0478 -1.4989 -0.4813 -0.8293 0.0056 0.9011 44 O23 2py 0.4254 -0.1591 0.2259 0.0720 -0.1949 0.0196 0.4562 0.0396 -0.3286 45 O23 2py 1.2371 -0.0536 -0.0722 -0.1823 0.1182 -0.5124 -0.4033 -0.1735 0.2628 46 O23 2py 2.4938 -0.4650 0.3352 -0.2790 0.7760 -0.9765 -1.3780 -0.1491 0.7066 47 N1 1s -0.0288 0.1317 -0.1207 0.0455 -0.0491 -0.0181 -0.0026 -0.0136 0.0115 48 N1 2px -0.0873 -0.5774 0.0235 -0.1505 0.2312 0.0120 -0.0194 1.3056 -0.7928 49 N1 2px 0.0337 0.5246 -0.7857 0.3718 0.2628 0.0215 -0.1272 -1.2462 0.6910 50 N1 2py -0.1526 -1.0079 0.6785 -0.2591 0.1561 0.3776 -0.0790 -1.0471 -0.0055 51 N1 2py 0.0598 0.8928 -0.7220 0.7029 -0.7014 -0.0779 -0.2089 0.8658 0.2910 52 N1 2pz -0.0784 -0.5134 0.3847 -0.2564 0.2057 0.2664 0.2159 0.5640 0.5559 53 N1 2pz 0.7657 1.4847 -0.7939 -0.0395 -0.1852 -0.1431 -0.0103 -0.5384 -0.2306 54 N2 1s -0.0143 0.0631 0.1244 0.0168 0.0522 0.0187 -0.0011 0.0133 -0.0133 55 N2 2px 0.0880 0.5663 0.6288 0.1200 0.2704 0.3426 0.0283 -0.2376 -0.3523 56 N2 2px -0.0397 -0.4954 -1.0585 -0.3403 -0.5288 -0.0441 0.1065 0.1081 0.5685 57 N2 2pz -0.0374 -0.2485 -0.3996 -0.1067 -0.2246 -0.2594 0.1178 -0.5370 -0.4613 58 N2 2pz 0.3985 0.7245 0.8199 -0.0477 0.1802 0.1424 0.0047 0.4948 0.1088 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1163 -1.5407 -0.9142 -0.7972 -0.7476 -0.7163 -1.0279 -1.0022 -0.1554 -0.0709 1 FE 2py -0.1580 -0.0091 0.0129 -0.0118 -0.0040 -0.0001 -0.0007 0.0025 0.0056 -0.0048 2 FE 2py -1.0480 -0.0639 0.0924 -0.0847 -0.0284 -0.0005 -0.0052 0.0185 0.0407 -0.0348 3 FE 2py -0.5505 -0.0197 0.0314 -0.0678 -0.0459 -0.0041 -0.0045 -0.0119 -0.0184 -0.0266 4 FE 2py -0.0050 0.0475 -0.0746 0.1128 0.0554 0.0029 0.0187 0.0048 0.5381 1.0385 5 FE 2py -0.0002 -0.0026 -0.0063 0.2316 0.2018 0.0209 0.0148 0.0693 -1.8904 -1.4537 6 FE 3d2- -0.0011 -0.0205 0.0441 0.0864 -0.0371 -0.0090 -1.1964 -0.4249 -0.0225 0.0549 7 FE 3d2- -0.0004 -0.0177 0.0191 0.0840 -0.0141 -0.0054 -0.3187 -0.1068 -0.0162 -0.0379 8 FE 3d2- 0.0012 -0.0079 0.0451 0.1803 0.1370 0.0134 0.0347 0.1096 0.0882 0.9281 9 FE 3d1- -0.0013 -0.0322 0.1212 0.0529 0.0770 0.0099 0.4055 -1.2082 0.0085 0.0413 10 FE 3d1- -0.0005 -0.0309 0.0643 0.0703 0.0876 0.0106 0.1107 -0.3082 -0.0333 -0.0473 11 FE 3d1- -0.0016 0.0008 0.0285 0.1502 0.1385 0.0148 0.0059 0.0938 0.2547 -0.1842 12 FE 4f3- 0.0019 0.0001 0.0000 0.0003 0.0008 -0.0034 0.0000 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0018 -0.0023 -0.0012 0.0037 0.0005 -0.0009 -0.0009 0.0000 -0.0009 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0003 -0.0004 -0.0002 0.0012 15 H2 1s -0.0003 -0.1710 -0.3311 -0.0132 0.0697 0.0096 -0.0005 -0.0580 0.0080 -0.0686 16 H2 1s -0.0013 -0.0207 -0.1386 -0.1636 -0.0840 -0.0068 -0.0164 -0.0962 0.1305 0.6374 17 O1 2py -0.0007 0.0037 -0.0638 0.2487 -0.3278 -0.4202 0.0726 -0.0206 0.0506 0.0702 18 O1 2py -0.0016 0.0011 -0.0486 0.1932 -0.2832 -0.3550 0.0713 -0.0251 0.0080 0.0837 19 O1 2py -0.0002 0.0007 -0.0099 -0.1091 -0.1665 -0.1073 -0.0047 -0.0583 0.3549 -0.3506 20 O23 1s -0.0067 0.6255 -0.0939 -0.0481 0.0181 0.0042 -0.0234 -0.0995 0.0675 -0.0883 21 O23 1s 0.0104 -0.7359 0.1687 -0.0263 -0.1713 -0.0244 0.0478 0.1499 -0.3595 0.0774 22 O23 2px 0.0039 0.0232 0.4034 -0.2279 0.3585 -0.5621 -0.0560 0.0841 0.0095 -0.1558 23 O23 2px 0.0032 0.0022 0.3326 -0.2078 0.2861 -0.4761 -0.0530 0.0951 0.0975 -0.1383 24 O23 2px 0.0001 0.0105 0.0630 -0.0109 0.0929 -0.1358 0.0027 0.0479 0.0647 1.9541 25 O23 2py 0.0054 0.0471 0.5636 0.1871 -0.3507 0.3038 0.0479 0.1045 0.1195 -0.1271 26 O23 2py 0.0019 0.0060 0.4720 0.0975 -0.3366 0.2521 0.0502 0.1145 0.1870 -0.0686 27 O23 2py 0.0000 0.0193 0.0885 -0.2171 -0.2483 0.0587 -0.0048 -0.0337 0.8091 2.6508 28 N1 1s -0.0028 -0.0015 0.0106 0.1544 0.1180 0.0115 0.0031 0.0320 0.0370 -0.0062 29 N1 2px 0.0019 0.0005 -0.0249 -0.3936 -0.2998 -0.0339 -0.0205 -0.0946 0.0424 -0.0909 30 N1 2px 0.0014 0.0043 -0.0323 -0.4126 -0.3010 -0.0259 -0.0237 -0.1453 0.1765 -0.4691 31 N1 2py 0.0031 0.0020 -0.0437 -0.6737 -0.5095 -0.0466 -0.0230 -0.1653 -0.0624 0.0847 32 N1 2py 0.0047 -0.0093 -0.0385 -0.8306 -0.6228 -0.0616 -0.0493 -0.2744 0.1828 0.4007 33 N1 2pz 0.0027 0.0007 -0.0331 -0.5669 -0.4152 -0.0394 -0.0165 -0.1375 0.0194 0.1661 34 N1 2pz 0.0032 -0.0009 -0.0397 -0.6011 -0.4823 -0.0482 -0.0379 -0.2094 0.1475 0.5142 35 N2 2py -0.0001 0.0006 -0.0003 0.0035 0.0059 -0.0020 0.0062 -0.0008 -0.0658 0.1176 36 N2 2py 0.0013 -0.0084 0.0088 -0.0582 -0.0519 -0.0038 -0.0042 -0.0115 -0.0556 0.5949 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0416 -0.0097 -0.0018 0.0525 0.0728 0.1247 0.2104 0.2167 0.2858 0.7780 1 FE 2py -0.0019 -0.0099 -0.0013 -0.0034 0.0001 0.0277 0.0079 -0.0007 0.0172 0.0271 2 FE 2py -0.0138 -0.0724 -0.0091 -0.0252 0.0009 0.2032 0.0577 -0.0051 0.1270 0.2043 3 FE 2py -0.0151 -0.0263 -0.0038 0.0098 -0.0004 0.1539 0.0524 -0.0527 0.0815 -0.1249 4 FE 2py -0.1109 0.5852 0.0727 0.0491 0.0001 -2.4472 -0.8072 1.1280 0.1177 0.0764 5 FE 2py 0.7319 -2.0646 -0.2251 -1.4682 0.0504 -0.0506 0.0509 -0.8365 -1.5221 -0.6160 6 FE 3d2- 0.0427 0.0425 0.0057 0.0338 -0.0006 0.0374 0.1473 0.0302 -0.0719 0.0516 7 FE 3d2- 0.0488 0.0521 0.0072 0.0660 -0.0023 -0.0637 0.1516 -0.0607 -0.0459 0.1545 8 FE 3d2- -0.3934 -0.9030 -0.1151 -0.9922 0.0364 0.1762 -3.2066 -0.4257 2.0502 -0.5802 9 FE 3d1- -0.0823 -0.0360 -0.0054 -0.0153 0.0003 0.0652 -0.0606 -0.0807 -0.0795 -0.3258 10 FE 3d1- -0.0248 -0.0319 -0.0041 -0.0246 0.0003 -0.1011 -0.1295 -0.0516 -0.0619 1.0203 11 FE 3d1- 0.1062 0.6400 0.0762 0.9431 -0.0353 -0.0816 2.0781 -0.3266 1.3895 -1.0772 12 FE 4f3- -0.0006 0.0000 0.0022 -0.0003 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0003 13 FE 4f2- -0.0028 -0.0019 -0.0003 0.0004 -0.0008 0.0024 0.0025 -0.0041 0.0058 -0.0006 14 FE 4f1- 0.0001 -0.0023 -0.0003 0.0015 0.0000 0.0019 0.0001 -0.0062 0.0018 -0.0039 15 H2 1s 0.0791 0.0165 0.0032 -0.0694 0.0031 0.0246 0.0209 0.3065 0.0388 0.2961 16 H2 1s -0.4028 0.2964 0.0308 -0.1293 0.0118 0.3886 -0.2370 4.0718 1.2672 -0.2508 17 O1 2py 0.0494 -0.0799 -0.0755 -0.0769 0.0698 0.0196 0.1609 -0.0070 0.0376 0.1756 18 O1 2py 0.0756 -0.1288 -0.1588 -0.1563 0.2118 -0.0058 0.4409 -0.0530 0.0334 -0.1842 19 O1 2py -0.1734 1.2727 0.8064 1.7108 -1.3766 0.6194 1.1103 0.4640 0.0502 0.4058 20 O23 1s 0.0571 -0.0747 -0.0085 -0.0565 0.0021 0.0880 0.0397 0.0644 0.1351 0.0333 21 O23 1s -0.0502 0.1694 0.0232 0.1917 -0.0090 -0.9645 -0.1339 -0.5979 -1.9518 0.4328 22 O23 2px 0.0459 0.1036 -0.1047 0.0115 0.1156 -0.0410 -0.1901 0.1975 0.0055 -0.2305 23 O23 2px 0.0612 0.2000 -0.2279 0.0074 0.3539 -0.0840 -0.5642 0.6689 -0.0206 0.0647 24 O23 2px -0.9918 -0.6775 1.0624 -0.9534 -2.2349 -0.1858 -1.4267 1.4014 1.7906 -0.3578 25 O23 2py 0.1772 -0.0286 0.0664 -0.1487 -0.0607 -0.0294 -0.0042 0.3284 0.0858 -0.0399 26 O23 2py 0.2544 -0.0099 0.1480 -0.3401 -0.1893 -0.1541 -0.1033 1.0548 0.0295 -0.2684 27 O23 2py -2.0696 1.8326 -0.4817 2.0449 1.2428 0.8950 -0.2391 3.3449 3.2053 0.2036 28 N1 1s -0.0221 -0.0310 -0.0041 -0.0471 0.0018 0.1083 0.0140 0.0106 -0.1270 0.2135 29 N1 2px -0.2542 -0.0172 0.3512 -0.0410 0.3102 -0.1202 0.1005 0.0749 -0.0969 -0.6952 30 N1 2px -0.6408 0.2028 1.0526 0.2174 1.2764 -1.2332 1.3413 0.3283 -0.0420 0.7515 31 N1 2py -0.0185 0.4168 -0.1553 -0.2238 -0.1705 0.0246 -0.0255 -0.0177 -0.0800 -0.8377 32 N1 2py -0.0740 1.4535 -0.4216 -0.6367 -0.7226 -0.8010 -0.3273 -0.2524 0.9588 1.6675 33 N1 2pz 0.2161 -0.1582 -0.0180 0.3938 -0.0122 0.0490 -0.0979 0.1763 -0.2435 -0.6851 34 N1 2pz 0.6137 -0.4959 -0.0577 1.4948 -0.0499 -0.7250 -1.2827 0.5858 0.1528 1.4085 35 N2 2py 0.2001 0.1509 0.2243 -0.0543 0.1824 0.1166 -0.1007 -0.0745 0.0441 0.1813 36 N2 2py 0.4851 0.3427 0.6389 -0.4179 0.7676 0.6698 -1.3295 -0.4152 0.5178 0.1859 Orbital 21 22 23 24 25 26 Energy 0.9080 1.1453 1.2358 1.2640 1.2740 1.2932 1 FE 2py 0.0139 -0.0120 -0.0150 -0.0004 0.0045 -0.0004 2 FE 2py 0.1056 -0.0922 -0.1152 -0.0027 0.0351 -0.0034 3 FE 2py -0.0517 0.0956 0.0884 0.0054 -0.0158 0.0008 4 FE 2py -0.0809 -0.8478 0.0244 -0.0155 0.3881 -0.0117 5 FE 2py -0.6319 0.4605 0.2815 0.0102 -0.7312 0.0305 6 FE 3d2- -0.6057 -0.4934 -0.1097 0.0063 -0.1585 0.0043 7 FE 3d2- 1.4280 1.1840 0.2559 -0.0136 0.3945 -0.0123 8 FE 3d2- -2.0381 -0.7176 -0.7402 -0.0488 -0.2490 0.0368 9 FE 3d1- 0.4529 -0.5221 0.0361 -0.0134 -0.1864 0.0195 10 FE 3d1- -0.8456 1.2870 -0.0678 0.0400 0.3886 -0.0472 11 FE 3d1- 0.7637 -0.1894 0.4858 0.0180 -0.2163 0.0190 12 FE 4f3- 0.0000 -0.0005 0.0006 -0.0187 0.0008 0.0009 13 FE 4f2- -0.0037 0.0075 0.0060 -0.0005 -0.0022 0.0011 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0001 -0.0069 0.0002 15 H2 1s 0.0631 0.7526 -0.1568 -0.0360 -1.3189 0.0849 16 H2 1s 0.3927 -2.0298 0.1343 0.0423 2.7766 -0.1773 17 O1 2py -0.1628 -0.0237 0.0052 0.5137 -0.0064 -0.1448 18 O1 2py 0.1257 0.0757 0.0725 -0.6722 0.0046 0.1714 19 O1 2py 0.9781 0.0418 0.0327 0.5724 0.2476 0.0681 20 O23 1s -0.0046 0.3055 0.0244 0.0106 -0.0488 -0.0038 21 O23 1s 0.1461 0.1122 0.0111 -0.0101 -0.5809 0.0303 22 O23 2px 0.2041 0.0096 0.0274 1.0002 -0.3800 -0.2960 23 O23 2px -0.1233 -0.5100 -0.1616 -1.3656 0.3161 0.3846 24 O23 2px -0.7799 -0.9556 -0.1606 1.0356 0.7292 0.0990 25 O23 2py 0.0164 -0.0378 0.0978 -0.5865 -0.5548 0.2213 26 O23 2py 0.0534 -0.7225 -0.1915 0.7633 0.4059 -0.2504 27 O23 2py 0.5927 -1.5809 -0.1236 -0.5837 1.8148 -0.1869 28 N1 1s 0.0877 -0.0330 -0.0217 0.0024 0.0222 -0.0027 29 N1 2px -0.1645 0.3841 -1.0855 0.3808 0.1138 1.3062 30 N1 2px 0.7282 -0.0685 0.9020 -0.3784 0.2153 -1.0744 31 N1 2py -0.4290 0.4621 0.0845 -0.2672 -0.7433 -0.7656 32 N1 2py 0.5900 -0.0529 -0.2241 0.2870 1.0012 0.5823 33 N1 2pz -0.3762 0.4553 0.9976 0.0342 0.7896 0.0286 34 N1 2pz 0.3090 -0.2444 -0.9124 -0.0428 -0.1932 -0.0395 35 N2 2py -0.0714 -0.0980 0.9013 0.2509 -0.3899 0.7993 36 N2 2py -0.3374 0.0293 -0.8229 -0.2747 0.2533 -0.6195 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6841 -3.1192 -3.1109 -0.8776 -0.7877 -0.7806 -0.7514 -0.9813 -1.0461 -0.9488 1 FE 1s -0.6132 -0.0008 -0.0005 -0.0963 -0.0012 0.0026 -0.0183 -0.0007 0.0011 0.0075 2 FE 1s -1.0876 0.0003 -0.0002 -0.2029 -0.0024 0.0058 -0.0404 -0.0016 0.0021 0.0130 3 FE 1s -0.7208 -0.0073 -0.0034 -0.1916 -0.0022 0.0057 -0.0404 -0.0017 0.0038 0.0335 4 FE 1s -0.0268 0.0201 0.0089 0.1372 -0.0669 -0.0445 0.5293 0.0115 -0.0202 -0.1775 5 FE 1s 0.0262 0.0185 0.0086 0.2302 0.1723 0.0943 -1.1844 -0.0078 0.0104 0.0919 6 FE 1s 0.0003 0.0050 0.0021 -0.1001 -0.0144 -0.0048 0.0741 0.0004 -0.0009 -0.0088 7 FE 2px 0.0000 0.0604 -0.1460 0.0004 -0.0133 -0.0143 -0.0030 0.0029 -0.0002 0.0002 8 FE 2px 0.0002 0.4004 -0.9685 0.0025 -0.0952 -0.1021 -0.0215 0.0209 -0.0015 0.0011 9 FE 2px 0.0002 0.2107 -0.5099 0.0000 -0.0234 -0.0721 -0.0092 -0.0089 -0.0043 0.0001 10 FE 2px 0.0002 0.0006 -0.0005 -0.0083 0.2076 0.0172 0.0307 -0.1005 -0.0067 -0.0037 11 FE 2px -0.0003 -0.0005 0.0012 0.0096 -0.0764 0.4279 0.0249 0.1099 0.0204 0.0023 12 FE 2pz 0.0000 0.1460 0.0603 -0.0048 -0.0021 -0.0011 0.0141 0.0000 0.0001 0.0007 13 FE 2pz 0.0000 0.9680 0.4001 -0.0342 -0.0152 -0.0078 0.1006 -0.0002 0.0003 0.0042 14 FE 2pz -0.0006 0.5128 0.2121 -0.0657 -0.0156 -0.0067 0.0943 0.0004 -0.0008 -0.0070 15 FE 2pz 0.0050 -0.0190 -0.0087 0.3774 0.1029 0.0470 -0.6390 -0.0083 0.0175 0.1576 16 FE 2pz -0.0058 -0.0093 -0.0041 0.2309 0.0128 -0.0012 -0.0232 0.0003 0.0008 0.0081 17 FE 3d0 -0.0016 0.0003 0.0001 -0.0379 0.0130 0.0081 -0.1000 0.0563 -0.1374 -1.2562 18 FE 3d0 -0.0016 0.0054 0.0023 -0.0287 0.0031 0.0025 -0.0286 0.0170 -0.0415 -0.3845 19 FE 3d0 -0.0040 0.0121 0.0052 -0.3216 -0.0811 -0.0362 0.4921 0.0040 -0.0082 -0.0751 20 FE 3d1+ -0.0002 0.0009 -0.0022 0.0068 -0.1393 0.0887 -0.0121 -0.9054 -0.8779 0.0551 21 FE 3d1+ -0.0001 0.0008 -0.0021 0.0053 -0.0897 0.1068 -0.0036 -0.2392 -0.2589 0.0176 22 FE 3d1+ -0.0003 0.0008 -0.0026 0.0118 -0.1542 0.4043 0.0119 0.2112 0.0470 0.0043 23 FE 3d2+ 0.0001 -0.0004 0.0010 -0.0074 0.1530 -0.0514 0.0158 0.8808 -0.8850 0.1359 24 FE 3d2+ -0.0006 0.0000 0.0003 -0.0061 0.0907 -0.0678 0.0063 0.2270 -0.2572 0.0390 25 FE 3d2+ 0.0002 -0.0008 0.0021 -0.0017 0.0465 0.0474 0.0104 -0.0275 0.0132 -0.0024 26 FE 4f0 0.0002 0.0004 0.0002 0.0013 -0.0008 0.0009 0.0036 0.0003 0.0000 -0.0008 27 FE 4f1+ 0.0000 0.0004 -0.0009 -0.0005 -0.0010 0.0001 0.0003 0.0002 -0.0002 0.0000 28 FE 4f2+ 0.0000 0.0002 0.0005 0.0008 -0.0024 -0.0016 -0.0010 0.0009 -0.0003 0.0002 29 FE 4f3+ 0.0001 -0.0002 -0.0005 0.0012 -0.0003 -0.0003 0.0033 0.0000 -0.0001 -0.0007 30 O1 2pz -0.0003 -0.0005 -0.0044 0.1529 0.4195 0.0546 0.3375 -0.1166 0.0092 -0.0574 31 O1 2pz 0.0004 -0.0004 -0.0044 0.1259 0.3364 0.0817 0.2773 -0.1125 0.0096 -0.0504 32 O1 2pz -0.0015 0.0026 0.0002 -0.1862 0.0409 -0.2120 0.3454 -0.0769 -0.0216 -0.0425 33 O23 2pz -0.0016 -0.0055 0.0020 0.3595 -0.5077 -0.1292 0.4714 0.1233 -0.0266 -0.0947 34 O23 2pz 0.0000 -0.0047 0.0020 0.2930 -0.4086 -0.1429 0.3823 0.1179 -0.0247 -0.0814 35 O23 2pz -0.0033 0.0044 0.0026 -0.3528 -0.2058 0.1331 0.6973 0.0835 0.0082 -0.0802 36 N1 1s -0.0022 0.0030 -0.0004 0.1183 -0.0067 0.1172 -0.0922 0.0225 0.0048 0.0084 37 N1 2px 0.0001 -0.0019 0.0001 -0.2885 0.0242 -0.2806 0.2305 -0.0650 -0.0225 -0.0171 38 N1 2px 0.0008 -0.0017 0.0014 -0.2815 0.0260 -0.5338 0.2311 -0.1601 -0.0315 -0.0294 39 N1 2py 0.0001 -0.0035 0.0005 -0.4988 0.0202 -0.5095 0.3941 -0.1113 -0.0145 -0.0323 40 N1 2py 0.0012 -0.0027 0.0016 -0.4805 0.0328 -0.4692 0.4355 -0.1426 -0.0290 -0.0479 41 N1 2pz 0.0000 -0.0026 0.0005 -0.4054 0.0207 -0.4161 0.3049 -0.0896 -0.0237 -0.0375 42 N1 2pz 0.0021 -0.0054 -0.0002 -0.4392 0.0386 -0.4993 0.3899 -0.1578 -0.0320 -0.0315 43 N2 1s -0.0010 0.0006 0.0019 0.0551 0.0341 -0.1075 -0.0547 -0.0231 -0.0035 0.0035 44 N2 2px 0.0004 0.0009 0.0025 0.2684 0.1648 -0.5334 -0.2719 -0.1315 -0.0183 0.0134 45 N2 2px -0.0001 -0.0001 0.0034 0.2561 0.1842 -0.6202 -0.2975 -0.2079 -0.0324 0.0208 46 N2 2pz -0.0003 -0.0005 -0.0018 -0.1887 -0.1128 0.3840 0.1846 0.0922 0.0178 -0.0164 47 N2 2pz 0.0006 -0.0017 -0.0029 -0.2024 -0.1504 0.4572 0.2301 0.1601 0.0274 -0.0103 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1796 -0.1375 -0.1045 -0.0351 -0.0267 -0.0019 -0.0003 0.0684 0.0839 0.1356 1 FE 1s -0.0149 -0.0001 -0.0098 0.0004 -0.0060 0.0295 0.0111 0.1699 -0.0009 0.0028 2 FE 1s -0.0298 -0.0001 -0.0171 -0.0005 0.0015 0.0657 0.0243 0.3250 -0.0018 0.0052 3 FE 1s -0.0485 -0.0003 -0.0439 0.0062 -0.0729 0.0781 0.0315 0.6375 -0.0032 0.0114 4 FE 1s 0.4289 0.0055 0.5252 -0.0836 0.9689 0.5974 0.1711 -4.5461 0.0286 -0.0758 5 FE 1s -6.6794 0.0387 -7.7418 -0.6537 5.7495 -12.4857 -4.5865 1.5044 -0.3520 0.0395 6 FE 1s 0.9023 -0.0147 -8.2250 -0.3784 3.3357 -4.2540 -1.5571 0.3168 -0.0296 -0.0071 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0008 0.0027 0.0001 -0.0140 -0.0221 8 FE 2px -0.0003 -0.0183 -0.0001 -0.0067 -0.0002 -0.0061 0.0198 0.0010 -0.1027 -0.1619 9 FE 2px -0.0001 -0.0128 0.0001 -0.0320 -0.0035 0.0099 -0.0271 -0.0002 -0.0989 -0.1015 10 FE 2px 0.0039 0.1923 -0.0009 0.6152 0.0628 -0.2221 0.5879 -0.0015 2.3813 1.6619 11 FE 2px 0.0184 4.1332 -0.0141 2.3831 0.2528 -0.6792 1.8838 0.0381 0.8816 -2.5176 12 FE 2pz -0.0050 0.0000 -0.0031 0.0000 -0.0004 0.0098 0.0036 0.0123 -0.0003 -0.0001 13 FE 2pz -0.0362 -0.0001 -0.0224 0.0003 -0.0029 0.0716 0.0261 0.0896 -0.0020 -0.0004 14 FE 2pz 0.0229 -0.0002 0.0174 0.0009 -0.0110 -0.0768 -0.0278 0.0339 -0.0021 -0.0002 15 FE 2pz -0.3378 0.0042 -0.2487 0.0054 0.0070 1.3200 0.4887 -1.4660 0.0676 0.0196 16 FE 2pz 3.3012 -0.0105 5.0730 0.3622 -3.1666 7.4974 2.7270 -0.5192 0.1044 0.0029 17 FE 3d0 -0.0346 -0.0001 -0.0388 0.0080 -0.0785 0.0608 0.0235 -0.0186 -0.0005 -0.0006 18 FE 3d0 0.0026 0.0001 -0.0072 0.0034 -0.0443 -0.0159 -0.0046 -0.0291 -0.0014 -0.0004 19 FE 3d0 0.5703 -0.0063 0.4862 0.0295 -0.3597 -2.1431 -0.7816 0.9209 -0.0217 -0.0225 20 FE 3d1+ -0.0005 -0.0511 -0.0004 0.0532 0.0050 -0.0015 0.0059 0.0039 -0.0077 -0.0868 21 FE 3d1+ 0.0006 -0.0029 0.0004 0.0437 0.0055 -0.0011 -0.0008 -0.0085 -0.0003 0.0507 22 FE 3d1+ -0.0016 -0.6847 0.0027 -0.5203 -0.0602 0.0649 -0.1925 -0.0043 0.0654 0.0675 23 FE 3d2+ 0.0001 0.0080 -0.0003 0.0894 0.0087 0.0057 -0.0175 -0.0020 -0.0019 0.0616 24 FE 3d2+ -0.0002 -0.0202 0.0000 0.0312 0.0033 0.0031 -0.0090 0.0056 -0.0026 0.0072 25 FE 3d2+ 0.0009 0.4677 -0.0033 0.2271 0.0240 -0.1193 0.3424 0.0100 0.3037 -1.0728 26 FE 4f0 0.0001 0.0000 0.0008 0.0007 0.0029 -0.0008 0.0001 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0014 0.0026 -0.0005 -0.0003 -0.0009 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0010 0.0008 -0.0019 -0.0004 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0008 0.0022 0.0002 -0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0285 -0.0581 -0.0010 0.0375 0.0814 0.0266 0.1026 0.0735 0.0535 -0.1178 31 O1 2pz -0.0429 -0.0726 -0.0074 0.0359 0.1287 0.0786 0.1576 0.0699 0.1436 -0.2813 32 O1 2pz 0.4376 -0.5623 0.3851 -0.6582 -0.8306 -0.5700 -1.2690 0.8396 -2.4482 1.1108 33 O23 2pz -0.0571 0.0594 -0.0024 -0.0606 0.1481 0.1447 -0.0461 0.1464 -0.0534 0.1240 34 O23 2pz -0.0861 0.0743 -0.0154 -0.0720 0.2413 0.2848 -0.0349 0.1361 -0.1420 0.2873 35 O23 2pz 0.8905 0.5408 0.7603 0.8784 -1.4527 -2.1992 0.3282 1.7473 2.4851 -1.1246 36 N1 1s -0.0505 -0.0116 -0.0336 0.0032 0.0271 0.1022 0.0497 0.0988 -0.0200 -0.0915 37 N1 2px 0.0058 0.1129 0.0086 -0.3551 -0.1327 0.0226 -0.3023 -0.1381 0.3147 -0.0767 38 N1 2px 0.0016 0.0248 0.0082 -1.0448 -0.4493 0.0621 -0.9465 -0.6481 1.5228 -0.0378 39 N1 2py 0.0094 -0.0935 0.0136 0.2621 -0.1311 -0.0970 -0.1424 -0.2441 -0.1045 0.0315 40 N1 2py 0.0019 -0.2836 0.0089 0.8546 -0.4728 -0.3338 -0.3890 -1.1438 -0.1883 0.5920 41 N1 2pz 0.1233 -0.0127 0.1852 -0.1951 0.3054 -0.3540 0.0753 -0.0786 -0.0731 0.0953 42 N1 2pz 0.0142 -0.0920 0.1788 -0.5243 0.8794 -0.9211 0.3472 -0.5817 -0.1690 1.0867 43 N2 1s -0.0250 0.0117 -0.0167 -0.0071 0.0122 0.0565 0.0075 0.0482 0.0209 0.0932 44 N2 2px -0.0065 -0.0240 -0.0093 0.0222 0.0879 0.1539 -0.1945 0.1412 0.0671 -0.0044 45 N2 2px -0.0037 -0.2336 -0.0095 0.1213 0.3196 0.4657 -0.5557 0.6520 0.5858 0.5164 46 N2 2pz 0.0608 0.0127 0.0901 0.1476 0.1706 -0.0790 -0.2374 -0.0358 0.0767 -0.0998 47 N2 2pz 0.0038 0.0939 0.0816 0.3896 0.4829 -0.1381 -0.7329 -0.2667 0.1990 -1.0956 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1688 0.2081 0.2641 0.3354 0.3415 0.7403 0.7860 0.9691 1.1976 1.2163 1 FE 1s -0.0454 0.0453 0.0016 0.1490 -0.0282 0.0003 0.0106 -0.0020 -0.0144 0.1220 2 FE 1s -0.1046 0.0540 0.0027 0.2907 -0.0554 -0.0021 -0.0772 -0.0040 -0.0428 0.3299 3 FE 1s -0.0978 0.3221 0.0083 0.5921 -0.1104 0.0159 0.4893 -0.0077 -0.0128 0.2197 4 FE 1s -0.6077 -3.8961 -0.0705 -3.5649 0.6616 -0.1403 -3.6872 0.0462 0.2094 -2.2179 5 FE 1s -27.1713 29.5750 0.1148 -5.8461 1.2427 0.4328 9.9609 0.0704 0.7003 -5.0725 6 FE 1s -2.2228 1.3953 -0.0053 -1.0200 0.1997 -0.0095 -0.2594 -0.0001 -0.0352 0.3667 7 FE 2px -0.0001 0.0002 -0.0092 -0.0062 -0.0326 -0.0261 0.0010 0.0059 -0.0049 -0.0005 8 FE 2px -0.0004 0.0015 -0.0676 -0.0455 -0.2406 -0.1964 0.0074 0.0444 -0.0370 -0.0039 9 FE 2px 0.0015 0.0006 -0.0820 -0.0374 -0.2172 0.1102 -0.0019 -0.0071 0.0820 0.0089 10 FE 2px -0.0175 -0.0198 1.6282 0.8037 4.4596 -0.8208 0.0209 -0.4754 -0.4917 -0.0467 11 FE 2px -0.0143 -0.0084 0.8744 0.3442 1.8145 1.2118 -0.0558 0.0818 0.3785 0.0474 12 FE 2pz -0.0113 0.0122 -0.0003 -0.0242 0.0043 -0.0019 -0.0401 0.0003 0.0007 -0.0060 13 FE 2pz -0.0829 0.0896 -0.0019 -0.1782 0.0314 -0.0139 -0.3020 0.0022 0.0057 -0.0456 14 FE 2pz -0.1572 0.0337 -0.0022 -0.2849 0.0561 0.0056 0.0901 0.0021 0.0194 -0.1702 15 FE 2pz 4.8126 0.7344 0.0822 6.7560 -1.2785 0.0689 1.9225 -0.0642 -0.4191 3.7563 16 FE 2pz 7.3772 -6.6960 -0.0159 2.0117 -0.4136 -0.0238 -0.5505 -0.0153 -0.0953 0.5774 17 FE 3d0 0.0201 0.1117 -0.0015 -0.1919 0.0364 -0.0035 -0.1390 -0.0092 -0.0846 0.6881 18 FE 3d0 -0.0151 0.1526 0.0029 -0.0430 0.0083 0.0076 0.2834 0.0293 0.2373 -1.9513 19 FE 3d0 -2.4913 -8.2213 -0.0959 -2.1113 0.3788 -0.1646 -3.9629 -0.0058 -0.0836 0.3898 20 FE 3d1+ -0.0002 0.0022 -0.1209 0.0062 0.0060 0.2433 -0.0116 -0.3521 -0.7307 -0.0883 21 FE 3d1+ 0.0016 -0.0027 -0.0738 0.0092 0.0928 -0.8144 0.0382 0.7839 1.6755 0.1986 22 FE 3d1+ -0.0175 -0.0114 3.0964 -0.8848 -4.5789 1.6171 -0.0670 -1.3132 -0.5706 -0.0889 23 FE 3d2+ 0.0010 0.0007 -0.1421 0.0015 0.0166 -0.1423 0.0049 -0.7462 0.3225 0.0272 24 FE 3d2+ -0.0005 0.0020 -0.1758 0.0088 -0.0038 0.4855 -0.0180 1.6356 -0.7179 -0.0591 25 FE 3d2+ -0.0173 -0.0369 4.9991 0.0182 0.3597 0.0661 -0.0116 -2.0183 -0.1038 -0.0292 26 FE 4f0 -0.0036 -0.0040 0.0000 -0.0035 0.0000 0.0001 -0.0038 0.0002 0.0028 -0.0176 27 FE 4f1+ 0.0007 -0.0002 0.0014 -0.0012 -0.0063 0.0011 -0.0004 0.0020 0.0095 0.0013 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0015 0.0062 -0.0019 0.0003 -0.0004 -0.0050 -0.0005 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0055 -0.0007 -0.0003 0.0003 0.0003 -0.0009 0.0098 30 O1 2pz -0.0832 -0.0025 -0.0788 0.1159 -0.1828 -0.0626 0.0129 -0.0819 0.2111 -0.1022 31 O1 2pz -0.2026 -0.0289 -0.2129 0.2530 -0.5735 -0.0468 0.1898 0.0290 0.2067 0.3330 32 O1 2pz 1.9771 -4.2137 -2.2240 -0.3420 -0.2776 -0.6406 -2.2093 0.7485 -0.0447 0.5106 33 O23 2pz -0.1652 -0.0086 0.0837 0.3208 0.1025 0.0624 0.0172 0.0851 -0.1665 -0.2859 34 O23 2pz -0.3965 -0.0666 0.2188 0.7825 0.3749 0.0673 0.3670 -0.0443 -0.3065 0.6179 35 O23 2pz 3.8599 -8.4577 2.1290 -0.5662 0.4032 0.3487 -4.5045 -0.7621 -0.1687 0.9606 36 N1 1s 0.0383 -0.0393 0.0040 -0.0175 0.0830 -0.1331 -0.1495 0.0011 -0.0233 -0.0183 37 N1 2px -0.0165 -0.1295 -0.1317 -0.1098 0.1315 0.0592 0.5681 0.1640 0.1435 0.3044 38 N1 2px 0.0091 -1.2860 -2.2772 0.6127 0.2681 -1.1453 -1.0332 0.4257 0.1204 0.1722 39 N1 2py -0.0262 -0.2299 0.1369 -0.2240 0.0544 0.7573 0.9528 -0.2760 0.2608 0.4892 40 N1 2py 0.0142 -2.2845 2.3829 0.8111 -0.5616 -0.8136 -1.8440 -0.5940 -0.2358 0.2718 41 N1 2pz 0.2405 0.0131 -0.0944 -0.1399 0.1316 0.5226 0.5366 0.1381 0.3758 -0.6381 42 N1 2pz 2.3451 1.9962 -0.9479 0.6307 0.7386 -1.0680 -0.8659 0.1532 -0.1343 0.4723 43 N2 1s 0.0190 -0.0196 -0.0048 -0.0310 -0.0752 0.1227 -0.0830 0.0000 0.0268 -0.0048 44 N2 2px 0.0163 0.1310 0.0593 0.1412 0.0363 0.6076 -0.5967 -0.1485 0.3858 -0.2223 45 N2 2px -0.0151 1.3030 0.9445 -0.5725 -0.0440 -1.1350 1.1316 -0.2938 -0.0641 -0.1883 46 N2 2pz 0.1189 0.0070 0.0930 -0.0999 -0.0852 -0.4838 0.3025 -0.1358 -0.2804 -0.3650 47 N2 2pz 1.1670 0.9951 0.9896 0.0799 -0.8724 1.0040 -0.5002 -0.1474 0.0740 0.2381 Orbital 31 32 33 Energy 1.2805 1.2929 1.2991 1 FE 1s -0.0094 -0.0674 -0.0127 2 FE 1s -0.0217 -0.1559 -0.0289 3 FE 1s -0.0349 -0.2518 -0.0503 4 FE 1s 0.1525 1.1233 0.2135 5 FE 1s 0.4488 3.1845 0.5523 6 FE 1s 0.1185 0.8147 0.1694 7 FE 2px -0.0028 0.0012 -0.0037 8 FE 2px -0.0212 0.0090 -0.0288 9 FE 2px 0.0310 -0.0151 0.0547 10 FE 2px -0.0356 0.0279 -0.2046 11 FE 2px -0.5895 0.1644 -0.3924 12 FE 2pz -0.0001 -0.0009 -0.0006 13 FE 2pz -0.0011 -0.0074 -0.0044 14 FE 2pz 0.0200 0.1426 0.0292 15 FE 2pz -0.2587 -1.8836 -0.3498 16 FE 2pz -0.2376 -1.6548 -0.3241 17 FE 3d0 -0.0522 -0.3799 -0.0680 18 FE 3d0 0.1485 1.0777 0.1931 19 FE 3d0 -0.2206 -1.5393 -0.3052 20 FE 3d1+ -0.1377 0.0272 0.0013 21 FE 3d1+ 0.4259 -0.0945 0.0943 22 FE 3d1+ -1.6599 0.1653 0.4594 23 FE 3d2+ -0.1381 0.0064 0.0709 24 FE 3d2+ 0.2960 0.0084 -0.2692 25 FE 3d2+ -1.9299 0.2071 0.3381 26 FE 4f0 0.0006 0.0086 0.0009 27 FE 4f1+ 0.0019 0.0007 -0.0029 28 FE 4f2+ 0.0008 -0.0006 -0.0010 29 FE 4f3+ 0.0002 -0.0061 -0.0009 30 O1 2pz -0.0603 0.2039 -0.0915 31 O1 2pz 0.1234 -0.5086 0.2129 32 O1 2pz 0.6196 -0.0366 -0.5844 33 O23 2pz 0.1329 0.3165 0.2050 34 O23 2pz -0.3052 -0.7874 -0.4873 35 O23 2pz -0.6435 -0.1463 0.5865 36 N1 1s 0.0182 0.0255 0.0204 37 N1 2px -1.0959 0.7163 -1.1840 38 N1 2px 1.6453 -0.9241 1.1069 39 N1 2py 1.1050 0.3583 0.1371 40 N1 2py -1.4447 -0.5857 -0.0190 41 N1 2pz -0.7636 -1.2327 0.4233 42 N1 2pz 1.1266 1.8366 -0.1949 43 N2 1s -0.0116 0.0203 -0.0115 44 N2 2px 0.2807 -0.2187 -0.6670 45 N2 2px -0.2436 0.3272 0.7974 46 N2 2pz 0.5085 -0.5317 -0.7959 47 N2 2pz -0.7278 0.9283 0.7721 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1156 -0.7897 -0.7770 -1.0423 -1.0015 -0.1379 -0.0345 -0.0020 0.0109 0.0828 1 FE 2py 0.1581 0.0194 -0.0041 -0.0001 -0.0025 -0.0026 -0.0011 -0.0028 0.0000 0.0142 2 FE 2py 1.0485 0.1390 -0.0296 -0.0006 -0.0182 -0.0186 -0.0079 -0.0204 -0.0001 0.1041 3 FE 2py 0.5513 0.0606 -0.0464 0.0052 0.0087 -0.0128 -0.0320 0.0299 -0.0028 0.0981 4 FE 2py 0.0001 -0.1890 -0.1044 0.0136 0.0886 0.1944 0.6221 -0.6483 0.0617 -2.3817 5 FE 2py -0.0015 -0.1794 0.4001 -0.0263 -0.0974 4.1352 2.3465 -2.0581 0.1317 -0.8492 6 FE 3d2- 0.0009 0.0737 0.0996 -0.8255 0.9652 -0.0079 -0.0853 -0.0153 -0.0010 -0.0030 7 FE 3d2- 0.0002 0.0293 0.0990 -0.2281 0.2378 0.0197 -0.0297 -0.0079 -0.0008 -0.0029 8 FE 3d2- 0.0024 0.0672 -0.0124 0.0147 -0.0277 -0.4693 -0.2228 0.3565 -0.0135 0.3113 9 FE 3d1- 0.0014 0.0536 0.1226 0.9584 0.8412 -0.0478 0.0505 -0.0070 0.0014 0.0083 10 FE 3d1- 0.0018 0.0107 0.1313 0.2641 0.2082 -0.0021 0.0427 -0.0012 0.0012 0.0016 11 FE 3d1- 0.0029 -0.0968 0.4271 -0.0635 -0.1877 -0.6850 -0.5172 0.2223 -0.0251 -0.0814 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0010 -0.0006 -0.0033 -0.0021 13 FE 4f2- 0.0005 -0.0029 -0.0004 -0.0003 0.0010 -0.0009 0.0024 -0.0015 0.0005 -0.0002 14 FE 4f1- -0.0006 0.0008 0.0005 0.0002 -0.0001 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0068 0.7328 0.3338 0.0053 -0.1793 0.1019 -0.0774 0.1576 -0.0099 0.0898 16 O23 2pz -0.0066 0.6270 0.2151 0.0058 -0.1749 0.1276 -0.0819 0.2180 -0.0140 0.2420 17 O23 2pz -0.0017 -0.0444 0.3644 -0.0405 -0.1194 0.9552 1.2723 -1.8014 0.1343 -4.2458 18 N1 1s 0.0026 -0.0727 0.1839 -0.0091 -0.0343 -0.0205 0.0100 -0.0211 0.0009 0.0367 19 N1 2px -0.0019 0.1911 -0.4568 0.0190 0.0997 -0.0929 0.2574 0.0775 -0.4471 0.1014 20 N1 2px -0.0027 0.1516 -0.4315 0.0319 0.1280 -0.2816 0.8335 0.1756 -1.4961 0.1805 21 N1 2py -0.0031 0.3126 -0.7865 0.0455 0.1721 0.0062 -0.0740 0.4239 0.2394 -0.1958 22 N1 2py -0.0050 0.4046 -0.9697 0.0753 0.2911 -0.3009 -0.1318 1.2459 0.8183 -1.2954 23 N1 2pz -0.0027 0.2691 -0.6494 0.0428 0.1384 -0.0219 -0.2947 -0.3305 0.0089 0.1290 24 N1 2pz -0.0037 0.2968 -0.7923 0.0669 0.2433 -0.1600 -0.7868 -1.0939 0.0367 0.3236 25 N2 2py 0.0001 -0.0091 0.0021 0.0062 -0.0003 0.0809 -0.2442 0.1093 -0.2652 -0.1917 26 N2 2py -0.0003 0.0714 -0.1116 0.0100 0.0347 0.0851 -0.7397 0.3531 -0.8858 -0.8279 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1339 0.2641 0.3393 0.7385 0.9711 1.1977 1.2525 1.2813 1.2982 1 FE 2py 0.0222 0.0094 0.0333 -0.0261 -0.0059 -0.0048 0.0002 -0.0022 0.0044 2 FE 2py 0.1632 0.0692 0.2458 -0.1968 -0.0450 -0.0365 0.0017 -0.0172 0.0338 3 FE 2py 0.1005 0.0828 0.2169 0.1126 0.0069 0.0809 -0.0028 0.0240 -0.0628 4 FE 2py -1.6645 -1.6551 -4.5052 -0.8395 0.4843 -0.4735 0.0032 -0.0225 0.2307 5 FE 2py 2.5163 -0.8986 -1.8462 1.2142 -0.0806 0.3815 0.0452 -0.5185 0.4995 6 FE 3d2- 0.0583 -0.1367 0.0164 0.1394 -0.7342 -0.3183 -0.0066 0.1454 0.0494 7 FE 3d2- 0.0075 -0.1740 0.0010 -0.4847 1.6375 0.7182 0.0116 -0.3334 -0.2270 8 FE 3d2- -1.0610 5.0038 0.3120 -0.0655 -2.0172 0.0961 -0.1020 1.9753 -0.0076 9 FE 3d1- 0.0829 0.1161 -0.0080 0.2383 0.3457 -0.7258 0.0083 -0.1404 0.0266 10 FE 3d1- -0.0509 0.0713 -0.0925 -0.8130 -0.7844 1.6871 -0.0277 0.4219 -0.1814 11 FE 3d1- -0.0683 -3.0557 4.6850 1.6302 1.3045 -0.5846 0.0870 -1.7160 -0.1723 12 FE 4f3- 0.0016 -0.0024 0.0004 0.0010 0.0008 -0.0002 0.0050 -0.0011 -0.0009 13 FE 4f2- 0.0022 0.0017 0.0068 0.0018 -0.0003 0.0051 -0.0002 -0.0012 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0062 0.0010 -0.0023 0.0090 0.0000 0.0023 0.0018 15 O23 2pz -0.2098 -0.1422 -0.2764 0.1084 -0.1469 -0.3524 -0.0121 0.1146 -0.2573 16 O23 2pz -0.4912 -0.3764 -0.8840 0.0881 0.0655 -0.3989 0.0281 -0.2496 0.6061 17 O23 2pz 1.9345 -3.7994 -0.5298 0.9409 1.2987 -0.0540 0.0373 -1.2376 -0.8317 18 N1 1s 0.1602 -0.0096 -0.1368 -0.2188 -0.0008 -0.0447 -0.0022 0.0192 -0.0291 19 N1 2px -0.0381 -0.1406 -0.0105 0.7131 0.2744 0.3069 -1.4576 0.9492 -0.1678 20 N1 2px -0.6141 -2.3862 0.4202 -0.7333 0.5867 -0.1800 1.0696 -1.3021 0.0778 21 N1 2py 0.0332 -0.0337 -0.1207 0.8565 0.1496 0.5381 0.8382 0.2884 1.1883 22 N1 2py -0.6646 -0.4850 0.0867 -1.9482 0.2495 -0.0697 -0.6223 -0.0845 -1.3654 23 N1 2pz -0.1717 0.1594 -0.1810 0.8617 -0.2400 0.5466 0.0277 -1.1978 -0.9882 24 N1 2pz -1.8894 1.6789 -1.4656 -1.7849 -0.2506 -0.1575 -0.0605 1.6322 0.7492 25 N2 2py 0.0491 0.1058 -0.0516 -0.1873 -0.1607 0.0037 -0.7427 -0.8011 0.8222 26 N2 2py 0.1998 1.8287 -0.3221 -0.3413 -0.3858 0.1208 0.4893 1.1720 -0.8077 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 222 uu u00 uu -0.207523 0.043066 9 u2u 22 uuu 00 -0.160605 0.025794 17 22u 2u uu0 u0 0.077254 0.005968 18 22u 2u u0u u0 -0.063054 0.003976 20 22u 2u uu0 0u 0.125665 0.015792 21 22u 2u u0u 0u -0.102424 0.010491 29 u22 2u uu0 u0 -0.079453 0.006313 30 u22 2u u0u u0 -0.056218 0.003160 32 u22 2u uu0 0u -0.129325 0.016725 33 u22 2u u0u 0u -0.091757 0.008419 35 22u u2 uu0 u0 0.127171 0.016172 36 22u u2 u0u u0 -0.103267 0.010664 38 22u u2 uu0 0u -0.069572 0.004840 39 22u u2 u0u 0u 0.056781 0.003224 47 u22 u2 uu0 u0 -0.130834 0.017117 48 u22 u2 u0u u0 -0.092779 0.008608 50 u22 u2 uu0 0u 0.071647 0.005133 51 u22 u2 u0u 0u 0.050543 0.002555 104 u2u 20 uuu du -0.067878 0.004607 105 u2u 20 uuu ud -0.079442 0.006311 106 u2u 20 uuu 02 -0.120602 0.014545 122 220 uu u20 uu -0.103034 0.010616 125 220 uu udu uu 0.075950 0.005768 127 220 uu uud uu 0.095577 0.009135 128 220 uu u02 uu -0.076404 0.005838 134 2ud uu 2u0 uu -0.096437 0.009300 136 2ud uu 20u uu 0.094236 0.008880 148 u2d uu u20 uu 0.150459 0.022638 154 u2d uu u02 uu -0.097963 0.009597 173 ud2 uu 2u0 uu 0.103288 0.010668 175 ud2 uu 20u uu 0.086035 0.007402 187 022 uu u20 uu -0.110021 0.012105 190 022 uu udu uu -0.071053 0.005049 192 022 uu uud uu -0.089852 0.008073 193 022 uu u02 uu -0.062493 0.003905 199 2uu du 2u0 uu 0.057739 0.003334 211 u2u du uuu 20 -0.062151 0.003863 216 u2u du udu uu 0.054093 0.002926 221 u2u du uuu du -0.119063 0.014176 223 u2u du uuu 02 0.055624 0.003094 225 uu2 du 2u0 uu 0.057238 0.003276 250 u2u ud uuu 20 -0.086114 0.007416 261 u2u ud uuu ud -0.103225 0.010655 262 u2u ud uuu 02 0.077181 0.005957 289 u2u 02 uuu 20 -0.124463 0.015491 299 u2u 02 uuu du 0.062608 0.003920 300 u2u 02 uuu ud 0.073558 0.005411 360 22u u0 uu0 2u 0.078685 0.006191 361 22u u0 u0u 2u -0.063439 0.004024 363 22u u0 uu0 u2 0.127777 0.016327 364 22u u0 u0u u2 -0.103894 0.010794 384 u22 u0 uu0 2u -0.080670 0.006508 385 u22 u0 u0u 2u -0.056940 0.003242 387 u22 u0 uu0 u2 -0.131468 0.017284 388 u22 u0 u0u u2 -0.092932 0.008636 396 22u 0u uu0 2u 0.130568 0.017048 397 22u 0u u0u 2u -0.106466 0.011335 399 22u 0u uu0 u2 -0.071378 0.005095 400 22u 0u u0u u2 0.058105 0.003376 420 u22 0u uu0 2u -0.134264 0.018027 421 u22 0u u0u 2u -0.094816 0.008990 423 u22 0u uu0 u2 0.073444 0.005394 424 u22 0u u0u u2 0.052474 0.002754 439 u20 2u u2u u0 0.059508 0.003541 440 u20 2u uu2 u0 -0.054448 0.002965 442 u20 2u u2u 0u 0.096830 0.009376 443 u20 2u uu2 0u -0.089089 0.007937 462 udu 2u 2uu u0 0.062563 0.003914 465 udu 2u 2uu 0u 0.102472 0.010500 475 02u 2u u2u u0 -0.062274 0.003878 478 02u 2u u2u 0u -0.101647 0.010332 479 02u 2u uu2 0u -0.080724 0.006516 489 uud 2u 2uu 0u 0.057538 0.003311 547 u20 u2 u2u u0 0.097769 0.009559 548 u20 u2 uu2 u0 -0.090010 0.008102 550 u20 u2 u2u 0u -0.053542 0.002867 570 udu u2 2uu u0 0.103547 0.010722 573 udu u2 2uu 0u -0.056707 0.003216 583 02u u2 u2u u0 -0.102658 0.010539 584 02u u2 uu2 u0 -0.081557 0.006652 586 02u u2 u2u 0u 0.056236 0.003162 594 uud u2 2uu u0 0.058003 0.003364 710 u2u uu dud uu -0.050389 0.002539 711 u2u uu udd uu 0.050341 0.002534 901 u2u 00 uuu 22 -0.167084 0.027917 922 ud0 uu 22u uu -0.092708 0.008595 923 ud0 uu 2u2 uu 0.069514 0.004832 928 020 uu u22 uu -0.141477 0.020016 934 0ud uu 22u uu -0.094348 0.008901 935 0ud uu 2u2 uu -0.061861 0.003827 985 u20 u0 u2u 2u 0.060016 0.003602 986 u20 u0 uu2 2u -0.055166 0.003043 988 u20 u0 u2u u2 0.098205 0.009644 989 u20 u0 uu2 u2 -0.090282 0.008151 996 udu u0 2uu 2u 0.063305 0.004008 999 udu u0 2uu u2 0.103791 0.010773 1003 02u u0 u2u 2u -0.062933 0.003961 1006 02u u0 u2u u2 -0.102987 0.010606 1007 02u u0 uu2 u2 -0.081750 0.006683 1011 uud u0 2uu u2 0.058339 0.003403 1039 u20 0u u2u 2u 0.100350 0.010070 1040 u20 0u uu2 2u -0.092142 0.008490 1042 u20 0u u2u u2 -0.055181 0.003045 1043 u20 0u uu2 u2 0.050716 0.002572 1050 udu 0u 2uu 2u 0.105798 0.011193 1053 udu 0u 2uu u2 -0.058499 0.003422 1057 02u 0u u2u 2u -0.105199 0.011067 1058 02u 0u uu2 2u -0.083400 0.006956 1060 02u 0u u2u u2 0.057939 0.003357 1062 uud 0u 2uu 2u 0.059711 0.003565 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 7754.2713530.58 Integral section 0.00 0.00 Orbital transfm. 0.41 0.50 3-part. density 28.43 31.16 Integral section 0.24 0.73 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .19E+07 .23E+07 .93E+06 .20E+07 CPU sec: 141.7 137.4 155.2 141.2 575.4 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .77E+05 .46E+04 .45E+05 .59E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 17. 8.9 .22E+03 8.7 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .27E+07 .87E+06 .18E+07 .70E+06 CPU sec: 147.0 129.9 142.9 129.2 549.0 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .23E+06 .77E+04 .18E+05 .12E+05 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 4.6 1.0 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 4.6 1.0 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .58E+05 .20E+04 .68E+04 .22E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 2.3 2.1 2.3 2.1 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.8 1.0 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.8 1.0 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 289.1 267.5 298.4 270.7 1125.8 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238283 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.012479-0.049332-0.066464-0.219227-0.122727-0.101878-0.178557-0.584601-1.310306 0.011257 2 0.012421-0.049511-0.067000-0.219018-0.122925-0.102188-0.178743-0.584902-1.311867 0.002314 3 0.012409-0.049490-0.067029-0.219060-0.122900-0.102208-0.178747-0.584870-1.311895 0.000607 4 0.012414-0.049478-0.067015-0.219074-0.122894-0.102211-0.178738-0.584856-1.311852 0.000095 5 0.012413-0.049481-0.067019-0.219072-0.122895-0.102210-0.178740-0.584859-1.311864 0.000143 6 0.012413-0.049478-0.067017-0.219076-0.122894-0.102211-0.178738-0.584855-1.311855 0.000010 7 0.012413-0.049478-0.067016-0.219075-0.122894-0.102211-0.178738-0.584855-1.311855 0.000002 8 0.012413-0.049478-0.067016-0.219075-0.122894-0.102211-0.178738-0.584855-1.311855 0.000003 9 0.012413-0.049478-0.067016-0.219075-0.122894-0.102211-0.178738-0.584855-1.311855 0.000000 10 0.012413-0.049478-0.067016-0.219075-0.122894-0.102211-0.178738-0.584855-1.311855 0.000000 11 0.012413-0.049478-0.067016-0.219075-0.122894-0.102211-0.178738-0.584855-1.311855 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00163090 0.00378762 0.00338294 0.00361196 0.01241343 VJTIP -0.00024934 -0.00006179 -0.00012084 -0.00005384 -0.00048582 VJTIM -0.00733063 -0.01747237 -0.00695669 -0.01723240 -0.04899210 ATVX -0.03260742 -0.00948155 -0.01562176 -0.00930565 -0.06701639 AIVX -0.04715575 -0.03918073 -0.09402121 -0.03871764 -0.21907532 VJAIP -0.01427059 -0.01643320 -0.02263789 -0.01500727 -0.06834896 VJAIM -0.01122025 -0.01352677 -0.01757964 -0.01221841 -0.05454508 BVATP -0.00647985 -0.00224743 -0.00626508 -0.00223399 -0.01722635 BVATM -0.01686552 -0.02568155 -0.01674120 -0.02569597 -0.08498424 BJATP -0.03105615 -0.01491902 -0.02354845 -0.01466065 -0.08418427 BJATM -0.03468773 -0.01651593 -0.02699382 -0.01635649 -0.09455398 BJAIP -0.16326421 -0.09371030 -0.09027421 -0.04963690 -0.39688562 BJAIM -0.03396701 -0.04765602 -0.05436073 -0.05198607 -0.18796983 Summed: -0.39752356 -0.29309904 -0.37173860 -0.24949332 -1.31185452 Reference energy: -303.4863072761 E2 (Non-variational): -1.3118545220 Shift correction: -0.0200376043 E2 (Variational): -1.3318921263 Total energy: -304.8181994024 Residual norm: 0.0000000021 Reference weight: 0.72399 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1692269783 One Inactive Excited: -0.3854001351 Two Inactive Excited: -0.7572274086 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.05902967 0.00003380 -0.00001183 0.00000000 VJTU 1 Mu1.0002 In1.004 0.06266943 -0.00010395 0.00004000 0.00000000 VJTU 1 Mu1.0003 In1.004 0.07658014 -0.00006463 0.00003223 0.00000000 VJTU 1 Mu1.0004 In1.004 0.08570769 -0.00001179 0.00000559 0.00000000 VJTU 1 Mu1.0005 In1.004 0.09677452 -0.00001037 0.00000723 0.00000000 VJTU 1 Mu1.0006 In1.004 0.10084317 -0.00001943 0.00001518 0.00000000 VJTU 1 Mu1.0007 In1.004 0.10230961 0.00005872 -0.00003835 0.00000000 VJTU 1 Mu1.0008 In1.004 0.10981579 0.00002721 -0.00001795 0.00000000 VJTU 1 Mu1.0009 In1.004 0.11690260 -0.00011573 0.00008061 -0.00000001 VJTU 1 Mu1.0010 In1.004 0.12794066 0.00000853 -0.00000794 0.00000000 VJTU 1 Mu1.0011 In1.004 0.12984307 -0.00000605 0.00000501 0.00000000 VJTU 1 Mu1.0012 In1.004 0.14308730 -0.00002214 0.00001617 0.00000000 VJTU 1 Mu1.0013 In1.004 0.15346447 0.00003775 -0.00003124 0.00000000 VJTU 1 Mu1.0014 In1.004 0.15802577 0.00000722 -0.00001257 0.00000000 VJTU 1 Mu1.0015 In1.004 0.17314891 0.00000532 -0.00000582 0.00000000 VJTU 1 Mu1.0016 In1.004 0.18582257 -0.00002122 0.00001901 0.00000000 VJTU 1 Mu1.0017 In1.004 0.20423400 -0.00001162 -0.00000053 0.00000000 VJTU 1 Mu1.0018 In1.004 0.20762043 -0.00000340 0.00000234 0.00000000 VJTU 1 Mu1.0019 In1.004 0.20911789 0.00006661 -0.00006623 0.00000000 VJTU 1 Mu1.0020 In1.004 0.21358920 0.00000939 -0.00000790 0.00000000 VJTU 1 Mu1.0021 In1.004 0.21661114 -0.00010175 0.00012661 -0.00000001 VJTU 1 Mu1.0022 In1.004 0.23600501 -0.00001292 0.00000396 0.00000000 VJTU 1 Mu1.0023 In1.004 0.24237136 0.00012589 -0.00016382 -0.00000002 VJTU 1 Mu1.0024 In1.004 0.25544574 -0.00006287 0.00006299 0.00000000 VJTU 1 Mu1.0025 In1.004 0.25878159 0.00053649 -0.00064785 -0.00000035 VJTU 1 Mu1.0026 In1.004 0.26023479 0.00007400 -0.00008910 -0.00000001 VJTU 1 Mu1.0027 In1.004 0.26492252 0.00003597 -0.00003268 0.00000000 VJTU 1 Mu1.0028 In1.004 0.26627833 0.00016117 -0.00019629 -0.00000003 VJTU 1 Mu1.0029 In1.004 0.26904276 -0.00008470 0.00012239 -0.00000001 VJTU 1 Mu1.0030 In1.004 0.27143830 0.00011014 -0.00012348 -0.00000001 VJTU 1 Mu1.0031 In1.004 0.27419638 0.00001643 -0.00000183 0.00000000 VJTU 1 Mu1.0032 In1.004 0.27524508 -0.00005467 0.00004698 0.00000000 VJTU 1 Mu1.0033 In1.004 0.27741963 0.00001988 -0.00002862 0.00000000 VJTU 1 Mu1.0034 In1.004 0.27848564 0.00004783 -0.00005298 0.00000000 VJTU 1 Mu1.0035 In1.004 0.28100312 -0.00007875 0.00016297 -0.00000001 VJTU 1 Mu1.0036 In1.004 0.28343378 0.00018052 -0.00023918 -0.00000004 VJTU 1 Mu1.0037 In1.004 0.28420915 -0.00000856 -0.00005436 0.00000000 VJTU 1 Mu1.0038 In1.004 0.28720852 -0.00003504 0.00005255 0.00000000 VJTU 1 Mu1.0039 In1.004 0.28962741 -0.00023729 0.00031986 -0.00000008 VJTU 1 Mu1.0040 In1.004 0.29107369 0.00010299 -0.00019294 -0.00000002 VJTU 1 Mu1.0041 In1.004 0.29394780 0.00003961 -0.00004617 0.00000000 VJTU 1 Mu1.0042 In1.004 0.29509628 -0.00007451 0.00010568 -0.00000001 VJTU 1 Mu1.0043 In1.004 0.29562378 -0.00012145 0.00014292 -0.00000002 VJTU 1 Mu1.0044 In1.004 0.29740713 0.00016464 -0.00023187 -0.00000004 VJTU 1 Mu1.0045 In1.004 0.29945470 0.00007522 -0.00008574 -0.00000001 VJTU 1 Mu1.0001 In1.005 0.03441521 -0.00004650 0.00001013 0.00000000 VJTU 1 Mu1.0002 In1.005 0.03805497 0.00004745 -0.00001048 0.00000000 VJTU 1 Mu1.0003 In1.005 0.05196569 -0.00004673 0.00001386 0.00000000 VJTU 1 Mu1.0004 In1.005 0.06109324 0.00002293 -0.00000847 0.00000000 VJTU 1 Mu1.0005 In1.005 0.07216007 -0.00005426 0.00002361 0.00000000 VJTU 1 Mu1.0006 In1.005 0.07622871 0.00000409 -0.00000557 0.00000000 VJTU 1 Mu1.0007 In1.005 0.07769515 -0.00004755 0.00002630 0.00000000 VJTU 1 Mu1.0008 In1.005 0.08520134 -0.00006347 0.00003292 0.00000000 VJTU 1 Mu1.0009 In1.005 0.09228814 0.00023238 -0.00012903 -0.00000003 VJTU 1 Mu1.0010 In1.005 0.10332620 0.00004027 -0.00002416 0.00000000 VJTU 1 Mu1.0011 In1.005 0.10522862 0.00014070 -0.00008842 -0.00000001 VJTU 1 Mu1.0012 In1.005 0.11847285 -0.00003779 0.00002678 0.00000000 VJTU 1 Mu1.0013 In1.005 0.12885002 -0.00004306 0.00002865 0.00000000 VJTU 1 Mu1.0014 In1.005 0.13341131 0.00001860 -0.00001316 0.00000000 VJTU 1 Mu1.0015 In1.005 0.14853446 -0.00024154 0.00020513 -0.00000005 VJTU 1 Mu1.0016 In1.005 0.16120812 0.00007840 -0.00007054 -0.00000001 VJTU 1 Mu1.0017 In1.005 0.17961955 -0.00003666 0.00004504 0.00000000 VJTU 1 Mu1.0018 In1.005 0.18300597 -0.00005496 0.00006792 0.00000000 VJTU 1 Mu1.0019 In1.005 0.18450344 -0.00000581 0.00000391 0.00000000 VJTU 1 Mu1.0020 In1.005 0.18897475 -0.00003242 0.00002806 0.00000000 VJTU 1 Mu1.0021 In1.005 0.19199669 -0.00001126 0.00000568 0.00000000 VJTU 1 Mu1.0022 In1.005 0.21139056 0.00009249 -0.00009713 -0.00000001 VJTU 1 Mu1.0023 In1.005 0.21775691 0.00002148 -0.00003545 0.00000000 VJTU 1 Mu1.0024 In1.005 0.23083129 0.00022027 -0.00025220 -0.00000006 VJTU 1 Mu1.0025 In1.005 0.23416714 -0.00126031 0.00146617 -0.00000185 VJTU 1 Mu1.0026 In1.005 0.23562034 -0.00025962 0.00031435 -0.00000008 VJTU 1 Mu1.0027 In1.005 0.24030806 0.00002808 -0.00004145 0.00000000 VJTU 1 Mu1.0028 In1.005 0.24166388 -0.00037979 0.00045066 -0.00000017 VJTU 1 Mu1.0029 In1.005 0.24442831 0.00007080 -0.00010246 -0.00000001 VJTU 1 Mu1.0030 In1.005 0.24682385 -0.00005545 0.00007016 0.00000000 VJTU 1 Mu1.0031 In1.005 0.24958193 -0.00007368 0.00007302 -0.00000001 VJTU 1 Mu1.0032 In1.005 0.25063063 0.00020270 -0.00021684 -0.00000004 VJTU 1 Mu1.0033 In1.005 0.25280518 0.00013177 -0.00016496 -0.00000002 VJTU 1 Mu1.0034 In1.005 0.25387118 0.00019723 -0.00024814 -0.00000005 VJTU 1 Mu1.0035 In1.005 0.25638866 0.00005150 -0.00007984 0.00000000 VJTU 1 Mu1.0036 In1.005 0.25881933 0.00005705 -0.00007308 0.00000000 VJTU 1 Mu1.0037 In1.005 0.25959470 0.00017423 -0.00018873 -0.00000003 VJTU 1 Mu1.0038 In1.005 0.26259406 -0.00007635 0.00010075 -0.00000001 VJTU 1 Mu1.0039 In1.005 0.26501296 0.00035959 -0.00045402 -0.00000016 VJTU 1 Mu1.0040 In1.005 0.26645924 -0.00005756 0.00009743 -0.00000001 VJTU 1 Mu1.0041 In1.005 0.26933335 -0.00024332 0.00029237 -0.00000007 VJTU 1 Mu1.0042 In1.005 0.27048183 -0.00001550 -0.00000781 0.00000000 VJTU 1 Mu1.0043 In1.005 0.27100932 -0.00001010 -0.00000874 0.00000000 VJTU 1 Mu1.0044 In1.005 0.27279268 -0.00003818 0.00006658 0.00000000 VJTU 1 Mu1.0045 In1.005 0.27484025 -0.00001144 -0.00000065 0.00000000 VJTU 1 Mu1.0046 In1.005 0.27772325 0.00021086 -0.00027427 -0.00000006 VJTU 1 Mu1.0047 In1.005 0.27875009 0.00010872 -0.00014020 -0.00000002 VJTU 1 Mu1.0048 In1.005 0.27938797 -0.00007481 0.00010383 -0.00000001 VJTU 1 Mu1.0049 In1.005 0.28026162 0.00024736 -0.00030821 -0.00000008 VJTU 1 Mu1.0050 In1.005 0.28207809 0.00001128 -0.00001322 0.00000000 VJTU 1 Mu1.0051 In1.005 0.28252341 -0.00010552 0.00013093 -0.00000001 VJTU 1 Mu1.0052 In1.005 0.28317748 0.00014757 -0.00019244 -0.00000003 VJTU 1 Mu1.0053 In1.005 0.28581259 -0.00017968 0.00021737 -0.00000004 VJTU 1 Mu1.0054 In1.005 0.28648046 -0.00010427 0.00013894 -0.00000001 VJTU 1 Mu1.0055 In1.005 0.28841133 0.00015713 -0.00020010 -0.00000003 VJTU 1 Mu1.0056 In1.005 0.28997826 0.00018814 -0.00024958 -0.00000005 VJTU 1 Mu1.0057 In1.005 0.29216674 -0.00024425 0.00033944 -0.00000008 VJTU 1 Mu1.0058 In1.005 0.29335721 -0.00004952 0.00008255 0.00000000 VJTU 1 Mu1.0059 In1.005 0.29535414 0.00027357 -0.00037022 -0.00000010 VJTU 1 Mu1.0060 In1.005 0.29800598 0.00013893 -0.00015570 -0.00000002 VJTU 1 Mu1.0061 In1.005 0.29946064 0.00003929 -0.00003209 0.00000000 VJTU 1 Mu1.0001 In1.006 -0.52492606 0.00004758 0.00005914 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.52128630 -0.00027043 -0.00025516 0.00000007 VJTU 1 Mu1.0003 In1.006 -0.50737559 -0.00024266 -0.00022744 0.00000006 VJTU 1 Mu1.0004 In1.006 -0.49824804 0.00002672 0.00002446 0.00000000 VJTU 1 Mu1.0005 In1.006 -0.48718121 -0.00000460 -0.00001278 0.00000000 VJTU 1 Mu1.0006 In1.006 -0.48311256 0.00011960 0.00012200 0.00000001 VJTU 1 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0.00425560 0.00518250 0.00002205 VJTU 2 Mu2.0046 In2.003 -0.33777735 0.00917271 0.01110296 0.00010184 VJTU 2 Mu2.0047 In2.003 -0.33736421 0.00588946 0.00716006 0.00004217 VJTU 2 Mu2.0048 In2.003 -0.33621964 0.01122934 0.01382239 0.00015522 VJTU 2 Mu2.0049 In2.003 -0.33504440 0.00599970 0.00699713 0.00004198 VJTU 2 Mu2.0050 In2.003 -0.33209223 -0.00172602 -0.00181742 0.00000314 VJTU 2 Mu2.0051 In2.003 -0.32957240 -0.00242335 -0.00277397 0.00000672 VJTU 2 Mu2.0052 In2.003 -0.32871531 -0.00569719 -0.00705902 0.00004022 VJTU 2 Mu2.0053 In2.003 -0.32665994 0.00241200 0.00313221 0.00000755 VJTU 2 Mu2.0054 In2.003 -0.32594674 0.00453147 0.00530651 0.00002405 VJTU 2 Mu2.0055 In2.003 -0.32441678 -0.00041754 -0.00049350 0.00000021 VJTU 2 Mu2.0056 In2.003 -0.32261700 0.00421436 0.00530274 0.00002235 VJTU 2 Mu2.0057 In2.003 -0.32114255 -0.00203468 -0.00244128 0.00000497 VJTU 2 Mu2.0058 In2.003 -0.32057978 0.00307663 0.00366706 0.00001128 VJTU 2 Mu2.0059 In2.003 -0.32003645 -0.00022782 -0.00021284 0.00000005 VJTU 2 Mu2.0060 In2.003 -0.31787476 -0.00078664 -0.00087018 0.00000068 VJTU 2 Mu2.0061 In2.003 -0.31699037 -0.00238563 -0.00273263 0.00000652 VJTU 2 Mu2.0062 In2.003 -0.31595062 -0.00043476 -0.00055207 0.00000024 VJTU 2 Mu2.0063 In2.003 -0.31563561 0.00115603 0.00108622 0.00000126 VJTU 2 Mu2.0064 In2.003 -0.31479020 -0.00305442 -0.00403367 0.00001232 VJTU 2 Mu2.0065 In2.003 -0.31413962 -0.00208588 -0.00258148 0.00000538 VJTU 2 Mu2.0066 In2.003 -0.31330341 -0.00267731 -0.00311278 0.00000833 VJTU 2 Mu2.0067 In2.003 -0.31173937 0.00129281 0.00150925 0.00000195 VJTU 2 Mu2.0068 In2.003 -0.30953314 0.00154278 0.00212637 0.00000328 VJTU 2 Mu2.0069 In2.003 -0.30838826 0.00159928 0.00214484 0.00000343 VJTU 2 Mu2.0070 In2.003 -0.30750846 0.00087402 0.00110658 0.00000097 VJTU 2 Mu2.0071 In2.003 -0.30607960 0.00198213 0.00257506 0.00000510 VJTU 2 Mu2.0072 In2.003 -0.30416813 0.00133191 0.00222395 0.00000296 VJTU 2 Mu2.0073 In2.003 -0.30165515 0.00163875 0.00165207 0.00000271 VJTU 2 Mu2.0074 In2.003 -0.30025983 -0.00010800 -0.00000596 0.00000000 VJTU 2 Mu2.0075 In2.003 -0.29869314 -0.00212783 -0.00219767 0.00000468 VJTU 2 Mu2.0076 In2.003 -0.29772904 -0.00171285 -0.00136901 0.00000234 VJTU 2 Mu2.0077 In2.003 -0.29729833 0.00183388 0.00176742 0.00000324 VJTU 2 Mu2.0078 In2.003 -0.29501428 0.00105812 0.00200629 0.00000212 VJTU 2 Mu2.0079 In2.003 -0.29392157 -0.00262010 -0.00453655 0.00001189 VJTU 2 Mu2.0080 In2.003 -0.29234548 -0.00042843 -0.00034070 0.00000015 VJTU 2 Mu2.0081 In2.003 -0.29133474 0.00036941 -0.00066933 -0.00000025 VJTU 2 Mu2.0082 In2.003 -0.29103529 -0.00190200 -0.00184818 0.00000352 VJTU 2 Mu2.0083 In2.003 -0.28878431 -0.00076550 0.00107191 -0.00000082 VJTU 2 Mu2.0084 In2.003 -0.28809060 0.00010434 0.00074101 0.00000008 VJTU 2 Mu2.0085 In2.003 -0.28756404 -0.00021982 -0.00094199 0.00000021 VJTU 2 Mu2.0086 In2.003 -0.28702303 0.00103592 -0.00028587 -0.00000030 VJTU 2 Mu2.0087 In2.003 -0.28575783 0.00088975 0.00153944 0.00000137 VJTU 2 Mu2.0088 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0.00053181 -0.00000029 VJTIM 1 Mu1.0004 In1.010 In1.004 0.29146254 0.00046749 -0.00051808 -0.00000024 VJTIM 1 Mu1.0001 In1.010 In1.005 0.23109547 -0.00013011 0.00013048 -0.00000002 VJTIM 1 Mu1.0002 In1.010 In1.005 0.24303160 0.00008342 -0.00008086 -0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.005 0.24601417 0.00029201 -0.00027849 -0.00000008 VJTIM 1 Mu1.0004 In1.010 In1.005 0.26684809 0.00002406 -0.00003856 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.32824580 0.00056086 0.00060361 0.00000034 VJTIM 1 Mu1.0002 In1.010 In1.006 -0.31630968 -0.00162975 -0.00173624 0.00000283 VJTIM 1 Mu1.0003 In1.010 In1.006 -0.31332711 -0.00109622 -0.00109247 0.00000120 VJTIM 1 Mu1.0004 In1.010 In1.006 -0.29249319 0.00214347 0.00222911 0.00000478 VJTIM 1 Mu1.0005 In1.010 In1.006 -0.25792392 -0.00003428 0.00003143 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.24686771 0.00056003 0.00058544 0.00000033 VJTIM 1 Mu1.0007 In1.010 In1.006 -0.19452145 0.00084741 0.00042017 0.00000036 VJTIM 1 Mu1.0008 In1.010 In1.006 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1 Mu1.0005 In1.010 In1.008 -0.40349033 -0.00020033 -0.00008716 0.00000002 VJTIM 1 Mu1.0006 In1.010 In1.008 -0.39243412 0.00003986 -0.00008694 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.008 -0.34008785 -0.00011462 -0.00007903 0.00000001 VJTIM 1 Mu1.0008 In1.010 In1.008 -0.32605054 -0.00003387 -0.00004411 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.50035185 -0.00008277 -0.00006666 0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.48841573 0.00009729 0.00012909 0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.48543316 -0.00007375 -0.00001591 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.46459924 0.00004501 0.00001402 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.43002997 -0.00178381 -0.00012086 0.00000022 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.41897376 0.00258879 0.00114578 0.00000297 VJTIM 1 Mu1.0007 In1.010 In1.009 -0.36662749 0.00046046 0.00025286 0.00000012 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.35259018 -0.00032660 -0.00004979 0.00000002 VJTIM 1 Mu1.0001 In2.004 In2.002 0.28665402 -0.00020426 0.00022449 -0.00000005 VJTIM 1 Mu1.0002 In2.004 In2.002 0.29859015 0.00002515 -0.00002370 0.00000000 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.33984230 0.00072222 0.00106821 0.00000077 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.32790618 0.00054751 0.00058744 0.00000032 VJTIM 1 Mu1.0003 In2.004 In2.003 -0.32492361 0.00436257 0.00466866 0.00002037 VJTIM 1 Mu1.0004 In2.004 In2.003 -0.30408969 -0.00036792 -0.00039223 0.00000014 VJTIM 1 Mu1.0005 In2.004 In2.003 -0.26952042 0.00000014 -0.00001750 0.00000000 VJTIM 1 Mu1.0006 In2.004 In2.003 -0.25846421 -0.00028555 -0.00029875 0.00000009 VJTIM 1 Mu1.0007 In2.004 In2.003 -0.20611794 -0.00017214 -0.00017159 0.00000003 VJTIM 1 Mu1.0008 In2.004 In2.003 -0.19208063 0.00004412 0.00005313 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.002 0.23711452 0.00015038 -0.00013869 -0.00000002 VJTIM 1 Mu1.0002 In2.005 In2.002 0.24905064 0.00011553 -0.00011214 -0.00000001 VJTIM 1 Mu1.0003 In2.005 In2.002 0.25203321 0.00139574 -0.00155682 -0.00000217 VJTIM 1 Mu1.0004 In2.005 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0.00000001 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.43611029 -0.00008268 -0.00009754 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.42505408 0.00003604 0.00003480 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.37270781 0.00006892 0.00009535 0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.35867050 -0.00007197 -0.00008949 0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.002 0.20582947 0.00041832 -0.00035911 -0.00000015 VJTIM 1 Mu1.0002 In2.006 In2.002 0.21776560 -0.00007902 0.00007015 -0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.002 0.22074817 -0.00036187 0.00028959 -0.00000010 VJTIM 1 Mu1.0004 In2.006 In2.002 0.24158209 0.00009884 -0.00008700 -0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.002 0.27615135 0.00011714 -0.00012206 -0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.002 0.28720757 0.00021747 -0.00023876 -0.00000005 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.42066685 -0.00093723 -0.00106751 0.00000100 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.40873073 0.00115674 0.00123038 0.00000142 VJTIM 1 Mu1.0003 In2.006 In2.003 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0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.38995555 -0.00000073 -0.00000419 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.58725672 0.00021375 0.00020063 0.00000004 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.57532060 -0.00031432 -0.00028415 0.00000009 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.57233803 -0.00057309 -0.00056047 0.00000032 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.55150411 0.00011903 0.00011270 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.51693484 0.00006065 0.00006710 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.50587863 0.00017670 0.00019823 0.00000004 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.45353236 0.00003173 0.00003418 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.43949505 0.00001965 0.00002026 0.00000000 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.38600719 0.00000546 0.00001876 0.00000000 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.37407107 -0.00038551 -0.00050965 0.00000020 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.37108850 0.00012562 0.00015673 0.00000002 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.35025458 0.00010608 0.00024004 0.00000003 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.31568531 -0.00004368 -0.00002155 0.00000000 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.30462910 0.00016644 0.00013507 0.00000002 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.25228283 -0.00126429 -0.00117803 0.00000149 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.23824552 0.00073232 0.00060513 0.00000044 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.39307322 0.00010720 0.00010986 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.38113709 -0.00007191 -0.00010706 0.00000001 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.37815453 -0.00000655 -0.00001003 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.35732060 0.00023836 0.00026772 0.00000006 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.32275134 0.00018740 0.00019567 0.00000004 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.31169513 -0.00024603 -0.00023239 0.00000006 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.25934886 0.00075942 0.00067442 0.00000051 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.24531155 -0.00049366 -0.00039439 0.00000019 VJTIM 1 Mu1.0001 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0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.34090632 0.00002813 -0.00000314 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.28856005 -0.00028741 -0.00027196 0.00000008 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.27452274 0.00018755 0.00020129 0.00000004 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.51220287 -0.00011543 -0.00006968 0.00000001 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.50026674 0.00117350 0.00135673 0.00000159 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.49728417 -0.00024014 -0.00019119 0.00000005 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.47645025 -0.00075831 -0.00117714 0.00000089 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.44188099 0.00005550 0.00006731 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.43082477 -0.00038577 -0.00029005 0.00000011 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.37847851 0.00346236 0.00279084 0.00000966 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.36444119 -0.00243537 -0.00253213 0.00000617 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51926889 -0.00018073 -0.00013800 0.00000002 VJTIM 1 Mu1.0002 In3.007 In3.006 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1 Mu1.0007 In4.003 In4.002 -0.35082370 -0.00009932 -0.00012603 0.00000001 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.33678639 0.00020685 0.00023545 0.00000005 VJTIM 2 Mu2.0001 In2.002 In1.008 0.28020585 -0.00000823 0.00001505 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.29655344 -0.00001639 0.00001855 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.25366621 -0.00018946 0.00020210 -0.00000004 VJTIM 2 Mu2.0002 In2.002 In1.009 0.27001380 0.00009409 -0.00011284 -0.00000001 VJTIM 2 Mu2.0003 In2.002 In1.009 0.28424835 0.00028110 -0.00032343 -0.00000009 VJTIM 2 Mu2.0004 In2.002 In1.009 0.29848749 0.00146592 -0.00172034 -0.00000252 VJTIM 2 Mu2.0001 In2.002 In1.010 0.20489433 -0.00026022 0.00026195 -0.00000007 VJTIM 2 Mu2.0002 In2.002 In1.010 0.22124193 -0.00007413 0.00007517 -0.00000001 VJTIM 2 Mu2.0003 In2.002 In1.010 0.23547648 0.00025646 -0.00024987 -0.00000006 VJTIM 2 Mu2.0004 In2.002 In1.010 0.24971562 0.00212937 -0.00229566 -0.00000489 VJTIM 2 Mu2.0005 In2.002 In1.010 0.25888631 -0.00012010 0.00012026 -0.00000001 VJTIM 2 Mu2.0006 In2.002 In1.010 0.28107634 -0.00012487 0.00012736 -0.00000002 VJTIM 2 Mu2.0007 In2.002 In1.010 0.28610472 0.00036617 -0.00041742 -0.00000015 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.20072407 -0.00009217 -0.00010213 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.18437648 -0.00029117 -0.00023786 0.00000007 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.17014192 -0.00001926 -0.00003568 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.15590278 0.00116625 0.00091991 0.00000107 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.14673209 -0.00056601 -0.00036331 0.00000021 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.12454207 -0.00115627 -0.00077197 0.00000089 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.11951368 -0.00143876 -0.00086506 0.00000124 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.09243050 -0.00257046 -0.00134457 0.00000346 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.09048765 0.00016716 0.00004670 0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.07853400 0.00011570 0.00007851 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.05650177 0.00017114 0.00002694 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.05178093 -0.00039419 -0.00007175 0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.26369948 -0.00038043 -0.00045134 0.00000017 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.24735188 -0.00070838 -0.00073444 0.00000052 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.23311733 -0.00041557 -0.00045688 0.00000019 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.21887819 0.00305614 0.00295125 0.00000902 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.20970750 0.00009046 0.00007583 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.18751748 0.00018120 0.00011782 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.18248909 0.00054714 0.00045020 0.00000025 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.15540591 0.00076246 0.00050678 0.00000039 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.15346305 0.00154961 0.00045446 0.00000070 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.14150941 -0.00150639 -0.00067717 0.00000102 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.11947718 0.00161804 0.00027864 0.00000045 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.11475634 -0.00460242 -0.00149115 0.00000686 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.34629048 0.00001703 0.00003460 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.32994288 0.00013099 0.00012945 0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.31570833 0.00010958 0.00011393 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.30146919 -0.00026478 -0.00033676 0.00000009 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.29229850 0.00024298 0.00018243 0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.27010847 0.00040744 0.00044703 0.00000018 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.26508009 0.00000265 -0.00005124 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.23799691 0.00033508 0.00042091 0.00000014 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.23605405 0.00017970 0.00009354 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.22410041 -0.00015669 -0.00012624 0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.20206818 0.00009508 0.00000374 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.19734734 -0.00034777 -0.00013927 0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.37283012 0.00029185 0.00042153 0.00000012 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.35648252 0.00112845 0.00124581 0.00000141 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.34224797 -0.00043860 -0.00036934 0.00000016 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.32800883 -0.00437335 -0.00495860 0.00002169 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.31883814 0.00034891 0.00036408 0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.29664811 0.00031581 0.00027528 0.00000009 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.29161973 -0.00044312 -0.00052077 0.00000023 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.26453655 -0.00022885 -0.00034204 0.00000008 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.26259369 0.00109174 0.00025706 0.00000028 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.25064005 -0.00056350 -0.00000083 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.22860782 0.00125767 0.00028259 0.00000036 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.22388698 -0.00352495 -0.00135816 0.00000479 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.42160199 0.00056240 0.00079062 0.00000044 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.40525440 0.00197198 0.00217597 0.00000429 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.39101984 -0.00051877 -0.00042002 0.00000022 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.37678070 -0.00671897 -0.00756596 0.00005084 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.36761001 0.00049713 0.00048663 0.00000024 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.34541999 0.00027665 0.00030269 0.00000008 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.34039160 -0.00085349 -0.00095881 0.00000082 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.31330842 -0.00066540 -0.00068314 0.00000045 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.31136557 -0.00019405 0.00026911 -0.00000005 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.29941192 0.00076075 0.00045445 0.00000035 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.27737969 -0.00003764 0.00045419 -0.00000002 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.27265885 0.00170330 0.00051578 0.00000088 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26618129 0.00006273 -0.00006906 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.28252889 -0.00002924 0.00002912 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.004 0.29676344 -0.00037620 0.00040241 -0.00000015 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24156684 -0.00009490 0.00009736 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25791443 0.00006792 -0.00005547 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.005 0.27214898 0.00024618 -0.00025897 -0.00000006 VJTIM 2 Mu2.0004 In2.004 In1.005 0.28638813 0.00001572 -0.00001329 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.005 0.29555881 -0.00005895 0.00006537 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31777444 -0.00000542 0.00000730 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.30142684 0.00032003 0.00031723 0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.28719229 -0.00042057 -0.00051811 0.00000022 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.27295315 -0.00020361 -0.00028596 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.26378246 0.00086944 0.00082006 0.00000071 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.24159243 0.00119549 0.00115729 0.00000138 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.23656405 -0.00122003 -0.00112415 0.00000137 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.20948087 -0.00206600 -0.00184756 0.00000382 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.20753801 0.00001687 0.00003945 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.19558437 -0.00005618 -0.00010520 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.17355214 0.00015333 0.00005223 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.16883130 -0.00033630 -0.00017930 0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.38074985 0.00013254 0.00017766 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.36440225 0.00084766 0.00096451 0.00000082 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.35016770 -0.00075777 -0.00096958 0.00000073 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.33592856 0.00146167 0.00154321 0.00000226 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.32675787 -0.00063537 -0.00065793 0.00000042 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.30456784 -0.00054509 -0.00055954 0.00000030 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.29953946 -0.00000642 0.00003696 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.27245628 0.00031683 0.00033882 0.00000011 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.27051342 -0.00068267 -0.00013927 0.00000010 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.25855978 0.00232508 0.00165038 0.00000384 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.23652755 0.00145684 0.00025748 0.00000038 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.23180671 -0.00349241 -0.00175362 0.00000612 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46334084 -0.00002749 -0.00002994 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.44699325 -0.00005845 -0.00005297 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.43275870 0.00012956 0.00016831 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.41851956 0.00015601 0.00020605 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.40934887 -0.00018055 -0.00016141 0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.38715884 -0.00045337 -0.00044475 0.00000020 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.38213046 0.00027178 0.00026225 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.35504728 0.00025368 0.00028070 0.00000007 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.35310442 -0.00003786 -0.00000341 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.34115078 0.00022955 0.00020750 0.00000005 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.31911854 0.00009820 0.00000710 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.31439771 -0.00027450 -0.00012974 0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48988049 -0.00022080 -0.00032240 0.00000007 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.47353289 -0.00067053 -0.00070841 0.00000048 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.45929834 0.00040376 0.00056981 0.00000023 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.44505920 -0.00226256 -0.00247471 0.00000560 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43588851 0.00008679 0.00010139 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.41369848 0.00016509 0.00019960 0.00000003 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.40867010 -0.00026094 -0.00022031 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38158692 -0.00023691 -0.00023140 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.37964406 -0.00053164 -0.00006309 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.36769042 0.00134433 0.00063405 0.00000085 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.34565819 0.00119391 0.00021357 0.00000025 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.34093735 -0.00298881 -0.00144723 0.00000433 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53865236 -0.00054290 -0.00060814 0.00000033 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.52230476 -0.00136022 -0.00140798 0.00000192 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.50807021 0.00071148 0.00092707 0.00000066 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.49383107 -0.00398216 -0.00427918 0.00001704 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.48466038 0.00009926 0.00015111 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.46247036 0.00038607 0.00041893 0.00000016 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.45744197 -0.00044791 -0.00050006 0.00000022 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.43035879 -0.00044001 -0.00050315 0.00000022 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.42841593 0.00013498 -0.00012194 -0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.41646229 -0.00037930 0.00008752 -0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.39443006 -0.00024401 0.00026539 -0.00000006 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.38970922 0.00149252 0.00060619 0.00000090 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21664179 -0.00010530 0.00009973 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.004 0.23298938 -0.00002611 0.00003475 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.24722393 0.00049569 -0.00048530 -0.00000024 VJTIM 2 Mu2.0004 In2.005 In1.004 0.26146308 0.00079105 -0.00078432 -0.00000062 VJTIM 2 Mu2.0005 In2.005 In1.004 0.27063376 -0.00002649 0.00001880 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.004 0.29282379 -0.00041277 0.00045496 -0.00000019 VJTIM 2 Mu2.0007 In2.005 In1.004 0.29785217 -0.00007049 0.00006950 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19202734 0.00022115 -0.00020364 -0.00000005 VJTIM 2 Mu2.0002 In2.005 In1.005 0.20837493 0.00008613 -0.00010149 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.005 0.22260948 -0.00015565 0.00015524 -0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.005 0.23684862 -0.00035037 0.00032715 -0.00000011 VJTIM 2 Mu2.0005 In2.005 In1.005 0.24601931 -0.00008193 0.00006342 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.005 0.26820934 -0.00022520 0.00021935 -0.00000005 VJTIM 2 Mu2.0007 In2.005 In1.005 0.27323772 -0.00013096 0.00010667 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36731394 -0.00003243 -0.00005535 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.35096635 -0.00060548 -0.00064142 0.00000039 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.33673180 0.00101615 0.00112288 0.00000114 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.32249265 0.00184534 0.00198639 0.00000367 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.31332197 -0.00131362 -0.00133195 0.00000175 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.29113194 -0.00189978 -0.00197797 0.00000376 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.28610356 -0.00100426 -0.00094267 0.00000095 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.25902037 -0.00067203 -0.00064805 0.00000044 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.25707752 0.00031277 0.00019918 0.00000006 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.24512388 0.00005022 0.00012913 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.22309164 -0.00004872 -0.00005371 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.21837081 -0.00013874 -0.00008841 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.43028935 -0.00055321 -0.00071784 0.00000040 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.41394176 -0.00180908 -0.00203426 0.00000368 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.39970721 0.00081879 0.00089410 0.00000073 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.38546806 0.00188615 0.00200266 0.00000378 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.37629738 0.00098625 0.00100225 0.00000099 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.35410735 0.00076461 0.00075881 0.00000058 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.34907896 0.00076195 0.00074442 0.00000057 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.32199578 0.00043829 0.00033012 0.00000014 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.32005293 0.00192735 0.00042613 0.00000082 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.30809928 -0.00366339 -0.00250513 0.00000918 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.28606705 -0.00016280 -0.00029610 0.00000005 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.28134622 -0.00180652 -0.00111786 0.00000202 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51288035 0.00004908 0.00004754 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.49653275 0.00001233 0.00003987 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.48229820 -0.00037696 -0.00040489 0.00000015 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.46805906 -0.00061204 -0.00065301 0.00000040 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.45888837 0.00006292 0.00006332 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.43669834 0.00010975 0.00021273 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.43166996 0.00016776 0.00014544 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.40458678 0.00009789 0.00009225 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.40264392 0.00010873 -0.00002557 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.39069028 -0.00036887 -0.00025561 0.00000009 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.36865805 0.00001744 0.00001098 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.36393721 -0.00016027 -0.00009475 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53941999 0.00088836 0.00104646 0.00000093 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.52307240 0.00154478 0.00160143 0.00000247 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.50883784 -0.00002465 0.00010120 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.49459870 -0.00034112 -0.00038282 0.00000013 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.48542801 -0.00021325 -0.00018677 0.00000004 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.46323799 -0.00008313 -0.00016011 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.45820960 -0.00005555 -0.00007804 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.43112642 0.00011657 0.00002319 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.42918357 0.00161213 0.00030190 0.00000049 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.41722992 -0.00221637 -0.00105481 0.00000234 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.39519769 0.00003070 -0.00005203 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.39047685 -0.00149283 -0.00082478 0.00000123 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58819186 0.00153956 0.00163915 0.00000252 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.57184427 0.00185644 0.00214259 0.00000398 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.55760972 0.00018909 0.00026879 0.00000005 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.54337057 -0.00071359 -0.00073033 0.00000052 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.53419989 -0.00013043 -0.00018551 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.51200986 -0.00036032 -0.00038447 0.00000014 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.50698148 -0.00010159 -0.00009207 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.47989829 -0.00013030 -0.00009320 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.47795544 -0.00057046 0.00012283 -0.00000007 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.46600180 0.00062342 -0.00008291 -0.00000005 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.44396956 -0.00001613 0.00000250 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.43924873 0.00071331 0.00030939 0.00000022 VJTIM 2 Mu2.0001 In2.006 In1.004 0.18535674 -0.00001629 0.00003048 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.004 0.20170434 0.00003708 -0.00004445 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.21593889 -0.00065913 0.00060696 -0.00000040 VJTIM 2 Mu2.0004 In2.006 In1.004 0.23017803 -0.00092776 0.00089323 -0.00000083 VJTIM 2 Mu2.0005 In2.006 In1.004 0.23934872 -0.00000130 0.00000407 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.004 0.26153875 -0.00001667 0.00002226 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.004 0.26656713 -0.00026039 0.00026465 -0.00000007 VJTIM 2 Mu2.0008 In2.006 In1.004 0.29365031 -0.00005844 0.00006277 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.004 0.29559317 0.00019353 -0.00018568 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16074229 0.00002597 -0.00001663 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.17708988 0.00009064 -0.00008588 -0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.005 0.19132444 0.00022289 -0.00019269 -0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.005 0.20556358 0.00032338 -0.00029508 -0.00000010 VJTIM 2 Mu2.0005 In2.006 In1.005 0.21473426 -0.00010373 0.00009490 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.005 0.23692429 -0.00017052 0.00015489 -0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.005 0.24195268 0.00004513 -0.00005177 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.005 0.26903586 0.00003568 -0.00003925 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.27097871 0.00010385 -0.00017630 -0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.005 0.28293236 0.00050259 -0.00051123 -0.00000026 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.39859899 -0.00028544 -0.00032728 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.38225139 0.00054106 0.00057249 0.00000031 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.36801684 -0.00114353 -0.00132637 0.00000152 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.35377770 -0.00183317 -0.00206227 0.00000378 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.34460701 -0.00030001 -0.00031016 0.00000009 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.32241698 -0.00027565 -0.00028582 0.00000008 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.31738860 -0.00058767 -0.00062876 0.00000037 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.29030542 -0.00016612 -0.00016908 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.28836256 0.00027318 0.00028962 0.00000008 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.27640892 0.00075180 0.00079111 0.00000059 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.25437669 0.00007279 0.00006087 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.24965585 0.00008075 0.00008460 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.46157440 -0.00014132 -0.00016115 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.44522680 -0.00027936 -0.00034525 0.00000010 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.43099225 -0.00066833 -0.00079766 0.00000053 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.41675311 -0.00116750 -0.00133377 0.00000156 VJTIM 2 Mu2.0005 In2.006 In1.007 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VJTIM 2 Mu2.0006 In2.006 In1.008 -0.46798339 0.00001498 0.00002819 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.46295501 0.00017615 0.00018808 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.43587182 0.00004027 0.00004217 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.43392897 -0.00011634 -0.00015087 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.42197533 -0.00031873 -0.00033496 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.39994309 -0.00002793 -0.00002651 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.39522226 0.00000283 0.00001678 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57070503 0.00015432 0.00016353 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.55435744 0.00024790 0.00027370 0.00000007 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.54012289 -0.00008459 -0.00011055 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.52588375 -0.00010764 -0.00013759 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.51671306 -0.00007622 -0.00002337 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.49452303 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In2.006 In1.010 -0.53826652 -0.00007769 -0.00007676 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.51118334 -0.00006261 -0.00005629 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.50924048 -0.00016631 -0.00005705 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.49728684 -0.00007666 -0.00022598 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.47525461 0.00002095 0.00000539 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.47053377 0.00003789 0.00000527 0.00000000 VJTIM 2 Mu2.0004 In4.001 In3.002 4.19274015 0.11008411 -0.02636093 -0.00290192 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.41963845 0.00004192 0.00004677 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.40329086 -0.00010760 -0.00013692 0.00000001 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.38905631 0.00001391 0.00001595 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.37481717 -0.00039023 -0.00048732 0.00000019 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.36564648 -0.00034240 -0.00045547 0.00000016 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.34345645 -0.00025769 -0.00034373 0.00000009 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.33842807 0.00077788 0.00099840 0.00000078 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.31134488 0.00085586 0.00104587 0.00000090 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.30940203 0.00001702 0.00002136 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.29744839 -0.00000174 -0.00003311 0.00000000 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.27541615 0.00003920 0.00003809 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.27069532 -0.00017452 -0.00017193 0.00000003 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.50955691 -0.00017664 -0.00012639 0.00000002 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.49320931 0.00063260 0.00073170 0.00000046 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.47897476 0.00017111 0.00011193 0.00000002 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.46473562 0.00129182 0.00162778 0.00000210 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.45556493 0.00010496 0.00008892 0.00000001 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.43337490 -0.00001594 0.00001108 0.00000000 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.42834652 0.00007556 0.00007912 0.00000001 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.40126334 -0.00027011 -0.00031020 0.00000008 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.39932048 0.00038384 0.00030633 0.00000012 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.38736684 -0.00159134 -0.00116637 0.00000186 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.36533461 -0.00078570 -0.00015437 0.00000012 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.36061377 0.00312254 0.00224305 0.00000700 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.51662293 -0.00000420 -0.00000803 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.50027534 -0.00018517 -0.00011435 0.00000002 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.48604079 -0.00014128 -0.00004609 0.00000001 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.47180165 0.00058692 0.00051907 0.00000030 VJTIM 2 Mu2.0005 In4.002 In3.006 -0.46263096 0.00002671 0.00005825 0.00000000 VJTIM 2 Mu2.0006 In4.002 In3.006 -0.44044093 0.00025541 0.00022502 0.00000006 VJTIM 2 Mu2.0007 In4.002 In3.006 -0.43541255 -0.00018340 -0.00026922 0.00000005 VJTIM 2 Mu2.0008 In4.002 In3.006 -0.40832936 0.00008472 0.00007907 0.00000001 VJTIM 2 Mu2.0009 In4.002 In3.006 -0.40638651 -0.00008274 -0.00014820 0.00000001 VJTIM 2 Mu2.0010 In4.002 In3.006 -0.39443287 0.00089254 0.00076718 0.00000068 VJTIM 2 Mu2.0011 In4.002 In3.006 -0.37240063 0.00091827 0.00072784 0.00000067 VJTIM 2 Mu2.0012 In4.002 In3.006 -0.36767980 -0.00225498 -0.00182889 0.00000412 VJTIM 2 Mu2.0001 In4.002 In3.007 -0.54583413 0.00004527 0.00004584 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.007 -0.52948653 -0.00024015 -0.00026846 0.00000006 VJTIM 2 Mu2.0003 In4.002 In3.007 -0.51525198 0.00012942 0.00002295 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.007 -0.50101284 -0.00051825 -0.00054677 0.00000028 VJTIM 2 Mu2.0005 In4.002 In3.007 -0.49184215 -0.00114898 -0.00130439 0.00000150 VJTIM 2 Mu2.0006 In4.002 In3.007 -0.46965212 -0.00127853 -0.00149864 0.00000192 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.46462374 0.00171038 0.00227314 0.00000389 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.43754056 0.00213518 0.00246841 0.00000527 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.43559770 0.00020177 0.00009095 0.00000002 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.42364406 -0.00034464 -0.00021701 0.00000007 VJTIM 2 Mu2.0011 In4.002 In3.007 -0.40161183 -0.00007958 0.00002900 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.007 -0.39689099 0.00024215 0.00012667 0.00000003 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.43228667 0.00004315 0.00005405 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.41593908 -0.00007391 -0.00008618 0.00000001 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.40170452 -0.00020082 -0.00022306 0.00000004 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.38746538 -0.00064975 -0.00082428 0.00000054 VJTIM 2 Mu2.0005 In4.003 In3.004 -0.37829469 -0.00024286 -0.00031141 0.00000008 VJTIM 2 Mu2.0006 In4.003 In3.004 -0.35610467 -0.00008412 -0.00014970 0.00000001 VJTIM 2 Mu2.0007 In4.003 In3.004 -0.35107628 0.00154000 0.00195011 0.00000300 VJTIM 2 Mu2.0008 In4.003 In3.004 -0.32399310 0.00180619 0.00207887 0.00000375 VJTIM 2 Mu2.0009 In4.003 In3.004 -0.32205025 -0.00009997 -0.00010041 0.00000001 VJTIM 2 Mu2.0010 In4.003 In3.004 -0.31009660 0.00000956 -0.00001855 0.00000000 VJTIM 2 Mu2.0011 In4.003 In3.004 -0.28806437 0.00015595 0.00014281 0.00000002 VJTIM 2 Mu2.0012 In4.003 In3.004 -0.28334353 -0.00042879 -0.00040043 0.00000017 VJTIM 2 Mu2.0001 In4.003 In3.005 -0.52220512 -0.00018250 -0.00021898 0.00000004 VJTIM 2 Mu2.0002 In4.003 In3.005 -0.50585753 0.00053480 0.00054657 0.00000029 VJTIM 2 Mu2.0003 In4.003 In3.005 -0.49162298 0.00048712 0.00018244 0.00000009 VJTIM 2 Mu2.0004 In4.003 In3.005 -0.47738384 0.00258205 0.00338306 0.00000874 VJTIM 2 Mu2.0005 In4.003 In3.005 -0.46821315 -0.00014265 -0.00011572 0.00000002 VJTIM 2 Mu2.0006 In4.003 In3.005 -0.44602312 -0.00004957 -0.00007993 0.00000000 VJTIM 2 Mu2.0007 In4.003 In3.005 -0.44099474 -0.00008192 -0.00013139 0.00000001 VJTIM 2 Mu2.0008 In4.003 In3.005 -0.41391155 -0.00036526 -0.00033264 0.00000012 VJTIM 2 Mu2.0009 In4.003 In3.005 -0.41196870 -0.00080717 -0.00048688 0.00000039 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.40001506 -0.00076148 -0.00060568 0.00000046 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.37798282 -0.00299513 -0.00178097 0.00000533 VJTIM 2 Mu2.0012 In4.003 In3.005 -0.37326199 0.00845222 0.00643731 0.00005441 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.52927115 0.00001981 -0.00001984 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.51292356 0.00025942 0.00022864 0.00000006 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.49868900 -0.00019145 -0.00009506 0.00000002 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.48444986 0.00125169 0.00126467 0.00000158 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.47527918 -0.00007866 -0.00004844 0.00000000 VJTIM 2 Mu2.0006 In4.003 In3.006 -0.45308915 0.00003264 0.00003296 0.00000000 VJTIM 2 Mu2.0007 In4.003 In3.006 -0.44806076 -0.00023560 -0.00032920 0.00000008 VJTIM 2 Mu2.0008 In4.003 In3.006 -0.42097758 -0.00007962 -0.00013199 0.00000001 VJTIM 2 Mu2.0009 In4.003 In3.006 -0.41903473 0.00049262 0.00033866 0.00000017 VJTIM 2 Mu2.0010 In4.003 In3.006 -0.40708108 0.00052961 0.00038135 0.00000020 VJTIM 2 Mu2.0011 In4.003 In3.006 -0.38504885 0.00228420 0.00165499 0.00000378 VJTIM 2 Mu2.0012 In4.003 In3.006 -0.38032801 -0.00561560 -0.00441825 0.00002481 VJTIM 2 Mu2.0001 In4.003 In3.007 -0.55848234 0.00009071 0.00008410 0.00000001 VJTIM 2 Mu2.0002 In4.003 In3.007 -0.54213475 0.00003754 -0.00001266 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.007 -0.52790020 -0.00020012 -0.00030472 0.00000006 VJTIM 2 Mu2.0004 In4.003 In3.007 -0.51366106 -0.00092759 -0.00107983 0.00000100 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.50449037 -0.00050092 -0.00063004 0.00000032 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.48230034 0.00017027 -0.00008883 -0.00000002 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.47727196 0.00356281 0.00446732 0.00001592 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.45018877 0.00515933 0.00604388 0.00003118 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.44824592 -0.00039409 -0.00035479 0.00000014 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.43629228 -0.00015341 -0.00021183 0.00000003 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0.00030567 0.00000015 VJTIM 3 Mu3.0011 In3.004 In1.006 -0.09074819 -0.00018734 -0.00006547 0.00000001 VJTIM 3 Mu3.0012 In3.004 In1.006 -0.08341895 0.00001042 0.00002040 0.00000000 VJTIM 3 Mu3.0013 In3.004 In1.006 -0.04771874 0.00034230 0.00008452 0.00000003 VJTIM 3 Mu3.0001 In3.004 In1.007 -0.34411682 0.00010572 0.00013635 0.00000001 VJTIM 3 Mu3.0002 In3.004 In1.007 -0.30410690 0.00005859 0.00003524 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.007 -0.29335903 0.00000014 -0.00003079 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.007 -0.26455934 0.00009044 0.00010791 0.00000001 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.25237719 0.00059256 0.00060261 0.00000036 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.25009941 0.00022873 0.00016093 0.00000004 VJTIM 3 Mu3.0007 In3.004 In1.007 -0.23448557 -0.00077433 -0.00082250 0.00000064 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.22440568 -0.00094373 -0.00090780 0.00000086 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.18952512 0.00030460 0.00015086 0.00000005 VJTIM 3 Mu3.0010 In3.004 In1.007 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0.27063605 0.00004084 -0.00001268 0.00000000 VJTIM 3 Mu3.0007 In3.007 In1.004 0.28624989 -0.00099085 0.00106866 -0.00000106 VJTIM 3 Mu3.0008 In3.007 In1.004 0.29632978 -0.00000481 0.00000396 0.00000000 VJTIM 3 Mu3.0001 In3.007 In1.005 0.15200420 -0.00009630 0.00007597 -0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.005 0.19201412 0.00002932 -0.00002702 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.005 0.20276198 0.00010614 -0.00008638 -0.00000001 VJTIM 3 Mu3.0004 In3.007 In1.005 0.23156168 -0.00012829 0.00011286 -0.00000001 VJTIM 3 Mu3.0005 In3.007 In1.005 0.24374382 -0.00025780 0.00022944 -0.00000006 VJTIM 3 Mu3.0006 In3.007 In1.005 0.24602160 0.00006835 -0.00013432 -0.00000001 VJTIM 3 Mu3.0007 In3.007 In1.005 0.26163544 0.00034463 -0.00035245 -0.00000012 VJTIM 3 Mu3.0008 In3.007 In1.005 0.27171533 0.00005015 -0.00006111 0.00000000 VJTIM 3 Mu3.0001 In3.007 In1.006 -0.40733708 -0.00030703 -0.00039170 0.00000012 VJTIM 3 Mu3.0002 In3.007 In1.006 -0.36732716 0.00000733 -0.00001706 0.00000000 VJTIM 3 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0.00002563 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.007 -0.41955470 0.00000973 -0.00004159 0.00000000 VJTIM 3 Mu3.0004 In3.007 In1.007 -0.39075501 0.00013659 0.00010909 0.00000001 VJTIM 3 Mu3.0005 In3.007 In1.007 -0.37857287 0.00105945 0.00125682 0.00000133 VJTIM 3 Mu3.0006 In3.007 In1.007 -0.37629508 0.00026942 0.00008433 0.00000002 VJTIM 3 Mu3.0007 In3.007 In1.007 -0.36068125 -0.00121160 -0.00143083 0.00000173 VJTIM 3 Mu3.0008 In3.007 In1.007 -0.35060136 -0.00198386 -0.00223697 0.00000444 VJTIM 3 Mu3.0009 In3.007 In1.007 -0.31572080 0.00058618 0.00044991 0.00000026 VJTIM 3 Mu3.0010 In3.007 In1.007 -0.31272864 -0.00028302 -0.00046124 0.00000013 VJTIM 3 Mu3.0011 In3.007 In1.007 -0.27991927 -0.00358067 -0.00201168 0.00000720 VJTIM 3 Mu3.0012 In3.007 In1.007 -0.27259003 -0.00019082 -0.00001721 0.00000000 VJTIM 3 Mu3.0013 In3.007 In1.007 -0.23688982 0.00523277 0.00358225 0.00001875 VJTIM 3 Mu3.0001 In3.007 In1.008 -0.55290349 0.00004015 0.00004169 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.008 -0.51289357 -0.00002970 0.00000393 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.008 -0.50214570 0.00001439 -0.00001875 0.00000000 VJTIM 3 Mu3.0004 In3.007 In1.008 -0.47334601 -0.00021288 -0.00017475 0.00000004 VJTIM 3 Mu3.0005 In3.007 In1.008 -0.46116386 0.00002104 -0.00001717 0.00000000 VJTIM 3 Mu3.0006 In3.007 In1.008 -0.45888608 0.00008416 0.00008097 0.00000001 VJTIM 3 Mu3.0007 In3.007 In1.008 -0.44327224 0.00064625 0.00076294 0.00000049 VJTIM 3 Mu3.0008 In3.007 In1.008 -0.43319235 0.00001019 0.00001631 0.00000000 VJTIM 3 Mu3.0009 In3.007 In1.008 -0.39831179 0.00015703 0.00013393 0.00000002 VJTIM 3 Mu3.0010 In3.007 In1.008 -0.39531963 -0.00002168 -0.00011600 0.00000000 VJTIM 3 Mu3.0011 In3.007 In1.008 -0.36251027 -0.00012686 0.00000443 0.00000000 VJTIM 3 Mu3.0012 In3.007 In1.008 -0.35518103 -0.00009026 -0.00012026 0.00000001 VJTIM 3 Mu3.0013 In3.007 In1.008 -0.31948082 0.00035434 0.00025165 0.00000009 VJTIM 3 Mu3.0001 In3.007 In1.009 -0.57944313 -0.00013692 -0.00017339 0.00000002 VJTIM 3 Mu3.0002 In3.007 In1.009 -0.53943321 0.00021759 0.00017826 0.00000004 VJTIM 3 Mu3.0003 In3.007 In1.009 -0.52868534 0.00012147 0.00013337 0.00000002 VJTIM 3 Mu3.0004 In3.007 In1.009 -0.49988565 -0.00022089 -0.00025376 0.00000006 VJTIM 3 Mu3.0005 In3.007 In1.009 -0.48770350 -0.00107131 -0.00150801 0.00000162 VJTIM 3 Mu3.0006 In3.007 In1.009 -0.48542572 0.00091324 0.00094276 0.00000086 VJTIM 3 Mu3.0007 In3.007 In1.009 -0.46981188 -0.00029330 -0.00034702 0.00000010 VJTIM 3 Mu3.0008 In3.007 In1.009 -0.45973200 0.00199864 0.00237112 0.00000474 VJTIM 3 Mu3.0009 In3.007 In1.009 -0.42485143 -0.00009500 -0.00033431 0.00000003 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.42185927 -0.00044919 -0.00089850 0.00000040 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.38904991 -0.00167521 -0.00030180 0.00000051 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.38172067 -0.00033936 -0.00023120 0.00000008 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.34602046 0.00247217 0.00115165 0.00000285 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.62821500 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Mu3.0001 In4.002 In2.002 0.19973734 0.00000060 -0.00000275 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.002 0.23974726 0.00006925 -0.00005243 0.00000000 VJTIM 3 Mu3.0003 In4.002 In2.002 0.25049513 0.00013390 -0.00013176 -0.00000002 VJTIM 3 Mu3.0004 In4.002 In2.002 0.27929482 -0.00048796 0.00052987 -0.00000026 VJTIM 3 Mu3.0005 In4.002 In2.002 0.29147696 -0.00014032 0.00014740 -0.00000002 VJTIM 3 Mu3.0006 In4.002 In2.002 0.29375475 -0.00053276 0.00061756 -0.00000033 VJTIM 3 Mu3.0001 In4.002 In2.003 -0.42675899 -0.00056169 -0.00059774 0.00000034 VJTIM 3 Mu3.0002 In4.002 In2.003 -0.38674906 0.00003652 0.00001273 0.00000000 VJTIM 3 Mu3.0003 In4.002 In2.003 -0.37600120 -0.00037675 -0.00041985 0.00000016 VJTIM 3 Mu3.0004 In4.002 In2.003 -0.34720150 0.00048323 0.00072246 0.00000035 VJTIM 3 Mu3.0005 In4.002 In2.003 -0.33501936 0.00008574 0.00011434 0.00000001 VJTIM 3 Mu3.0006 In4.002 In2.003 -0.33274158 0.00390014 0.00428666 0.00001672 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.31712774 -0.00304417 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In2.004 -0.43417811 0.00029308 0.00077566 0.00000023 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.42409822 -0.00079054 -0.00085196 0.00000067 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.38921766 0.00022230 0.00027466 0.00000006 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.38622550 0.00072472 0.00086766 0.00000063 VJTIM 3 Mu3.0011 In4.002 In2.004 -0.35341613 0.00017404 0.00018576 0.00000003 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.34608690 0.00020848 0.00020770 0.00000004 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.31038668 -0.00006103 -0.00005789 0.00000000 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.59334886 0.00017027 0.00017316 0.00000003 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.55333894 0.00040128 0.00043402 0.00000017 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.54259107 -0.00049386 -0.00058777 0.00000029 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.51379138 0.00057599 0.00084408 0.00000049 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.50160923 0.00028440 0.00033863 0.00000010 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.49933145 0.00369493 0.00404751 0.00001496 VJTIM 3 Mu3.0007 In4.002 In2.005 -0.48371761 -0.00025983 0.00001129 0.00000000 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.47363772 0.00160875 0.00161504 0.00000260 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.43875716 -0.00050940 -0.00057249 0.00000029 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.43576500 -0.00167489 -0.00190783 0.00000320 VJTIM 3 Mu3.0011 In4.002 In2.005 -0.40295564 -0.00028653 -0.00033473 0.00000010 VJTIM 3 Mu3.0012 In4.002 In2.005 -0.39562640 -0.00010348 -0.00013915 0.00000001 VJTIM 3 Mu3.0013 In4.002 In2.005 -0.35992619 -0.00007022 -0.00006757 0.00000000 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.62463390 0.00007358 0.00007748 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.58462398 -0.00048373 -0.00051239 0.00000025 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.57387612 -0.00022622 -0.00027070 0.00000006 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.54507642 0.00092634 0.00102403 0.00000095 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.53289428 0.00005182 0.00004019 0.00000000 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.53061650 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In4.003 In2.002 0.28110653 -0.00044674 0.00047584 -0.00000021 VJTIM 3 Mu3.0007 In4.003 In2.002 0.29672037 0.00024942 -0.00033325 -0.00000008 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.43940720 -0.00029004 -0.00027491 0.00000008 VJTIM 3 Mu3.0002 In4.003 In2.003 -0.39939728 -0.00004057 -0.00004080 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.003 -0.38864941 -0.00031906 -0.00039775 0.00000013 VJTIM 3 Mu3.0004 In4.003 In2.003 -0.35984972 0.00066550 0.00103467 0.00000069 VJTIM 3 Mu3.0005 In4.003 In2.003 -0.34766758 0.00006771 0.00013113 0.00000001 VJTIM 3 Mu3.0006 In4.003 In2.003 -0.34538979 0.00362189 0.00415691 0.00001506 VJTIM 3 Mu3.0007 In4.003 In2.003 -0.32977596 -0.00161017 -0.00079758 0.00000128 VJTIM 3 Mu3.0008 In4.003 In2.003 -0.31969607 -0.00020044 -0.00020202 0.00000004 VJTIM 3 Mu3.0009 In4.003 In2.003 -0.28481551 -0.00001222 -0.00001166 0.00000000 VJTIM 3 Mu3.0010 In4.003 In2.003 -0.28182335 0.00020169 0.00020649 0.00000004 VJTIM 3 Mu3.0011 In4.003 In2.003 -0.24901398 -0.00022177 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In2.004 -0.36606435 0.00005958 0.00006974 0.00000000 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.35873511 0.00013089 0.00011832 0.00000002 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.32303490 -0.00005190 -0.00006002 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.60599707 0.00008724 0.00011374 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.56598715 0.00038440 0.00033735 0.00000013 VJTIM 3 Mu3.0003 In4.003 In2.005 -0.55523929 -0.00071289 -0.00073875 0.00000053 VJTIM 3 Mu3.0004 In4.003 In2.005 -0.52643959 0.00097569 0.00151031 0.00000147 VJTIM 3 Mu3.0005 In4.003 In2.005 -0.51425745 0.00042630 0.00049568 0.00000021 VJTIM 3 Mu3.0006 In4.003 In2.005 -0.51197967 0.00562809 0.00597325 0.00003362 VJTIM 3 Mu3.0007 In4.003 In2.005 -0.49636583 -0.00186608 -0.00137863 0.00000257 VJTIM 3 Mu3.0008 In4.003 In2.005 -0.48628594 0.00067502 0.00066042 0.00000045 VJTIM 3 Mu3.0009 In4.003 In2.005 -0.45140538 -0.00013098 -0.00014406 0.00000002 VJTIM 3 Mu3.0010 In4.003 In2.005 -0.44841322 -0.00067141 -0.00075773 0.00000051 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0.00048013 -0.00000020 VJTIM 4 Mu4.0007 In3.007 In2.002 0.28735131 0.00062943 -0.00067921 -0.00000043 VJTIM 4 Mu4.0001 In3.007 In2.003 -0.42009957 0.00004151 -0.00005964 0.00000000 VJTIM 4 Mu4.0002 In3.007 In2.003 -0.40619150 -0.00018245 -0.00023686 0.00000004 VJTIM 4 Mu4.0003 In3.007 In2.003 -0.39081843 -0.00022109 -0.00017044 0.00000004 VJTIM 4 Mu4.0004 In3.007 In2.003 -0.37635713 -0.00171422 -0.00191672 0.00000329 VJTIM 4 Mu4.0005 In3.007 In2.003 -0.37142609 0.00114665 0.00156280 0.00000179 VJTIM 4 Mu4.0006 In3.007 In2.003 -0.34098468 0.00343249 0.00411804 0.00001414 VJTIM 4 Mu4.0007 In3.007 In2.003 -0.33914502 -0.00200276 -0.00244965 0.00000491 VJTIM 4 Mu4.0008 In3.007 In2.003 -0.31336929 -0.00589273 -0.00668964 0.00003942 VJTIM 4 Mu4.0009 In3.007 In2.003 -0.30591934 -0.00014806 -0.00017355 0.00000003 VJTIM 4 Mu4.0010 In3.007 In2.003 -0.30207259 -0.00000120 0.00001685 0.00000000 VJTIM 4 Mu4.0011 In3.007 In2.003 -0.27762526 0.00116123 0.00146726 0.00000170 VJTIM 4 Mu4.0012 In3.007 In2.003 -0.27200664 0.00026038 0.00047522 0.00000012 VJTIM 4 Mu4.0001 In3.007 In2.004 -0.53714994 0.00012932 0.00017246 0.00000002 VJTIM 4 Mu4.0002 In3.007 In2.004 -0.52324187 0.00004370 0.00004055 0.00000000 VJTIM 4 Mu4.0003 In3.007 In2.004 -0.50786880 0.00037260 0.00051138 0.00000019 VJTIM 4 Mu4.0004 In3.007 In2.004 -0.49340749 -0.00137297 -0.00156918 0.00000215 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.48847646 -0.00057862 -0.00074759 0.00000043 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.45803505 -0.00038858 -0.00020921 0.00000008 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.45619539 -0.00275195 -0.00329048 0.00000906 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.43041966 -0.00334261 -0.00390787 0.00001306 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.42296971 -0.00006374 -0.00008426 0.00000001 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.41912296 -0.00140446 -0.00158022 0.00000222 VJTIM 4 Mu4.0011 In3.007 In2.004 -0.39467563 0.00004316 0.00017424 0.00000001 VJTIM 4 Mu4.0012 In3.007 In2.004 -0.38905701 -0.00047251 -0.00034513 0.00000016 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.58668944 -0.00055514 -0.00051484 0.00000029 VJTIM 4 Mu4.0002 In3.007 In2.005 -0.57278137 -0.00051880 -0.00052616 0.00000027 VJTIM 4 Mu4.0003 In3.007 In2.005 -0.55740830 -0.00087575 -0.00091232 0.00000080 VJTIM 4 Mu4.0004 In3.007 In2.005 -0.54294700 0.00133695 0.00134633 0.00000180 VJTIM 4 Mu4.0005 In3.007 In2.005 -0.53801597 0.00218954 0.00265583 0.00000582 VJTIM 4 Mu4.0006 In3.007 In2.005 -0.50757456 0.00355097 0.00389811 0.00001384 VJTIM 4 Mu4.0007 In3.007 In2.005 -0.50573489 0.00213376 0.00214124 0.00000457 VJTIM 4 Mu4.0008 In3.007 In2.005 -0.47995917 -0.00166107 -0.00193731 0.00000322 VJTIM 4 Mu4.0009 In3.007 In2.005 -0.47250922 0.00026648 0.00021345 0.00000006 VJTIM 4 Mu4.0010 In3.007 In2.005 -0.46866247 0.00193371 0.00185615 0.00000359 VJTIM 4 Mu4.0011 In3.007 In2.005 -0.44421513 -0.00083698 -0.00085533 0.00000072 VJTIM 4 Mu4.0012 In3.007 In2.005 -0.43859651 -0.00036967 -0.00033945 0.00000013 VJTIM 4 Mu4.0001 In3.007 In2.006 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Mu4.0002 In4.002 In1.004 0.27376638 0.00010402 -0.00010721 -0.00000001 VJTIM 4 Mu4.0003 In4.002 In1.004 0.28913944 -0.00038307 0.00039898 -0.00000015 VJTIM 4 Mu4.0001 In4.002 In1.005 0.23524385 0.00010772 -0.00009457 -0.00000001 VJTIM 4 Mu4.0002 In4.002 In1.005 0.24915192 -0.00022871 0.00025947 -0.00000006 VJTIM 4 Mu4.0003 In4.002 In1.005 0.26452499 0.00023972 -0.00025215 -0.00000006 VJTIM 4 Mu4.0004 In4.002 In1.005 0.27898630 0.00038883 -0.00048249 -0.00000019 VJTIM 4 Mu4.0005 In4.002 In1.005 0.28391733 -0.00002909 0.00002829 0.00000000 VJTIM 4 Mu4.0001 In4.002 In1.006 -0.32409743 0.00005955 0.00003416 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.006 -0.31018935 0.00012465 0.00014935 0.00000002 VJTIM 4 Mu4.0003 In4.002 In1.006 -0.29481629 -0.00014452 -0.00023084 0.00000003 VJTIM 4 Mu4.0004 In4.002 In1.006 -0.28035498 -0.00184848 -0.00199434 0.00000369 VJTIM 4 Mu4.0005 In4.002 In1.006 -0.27542395 -0.00005921 -0.00010705 0.00000001 VJTIM 4 Mu4.0006 In4.002 In1.006 -0.24498254 0.00072136 0.00069073 0.00000050 VJTIM 4 Mu4.0007 In4.002 In1.006 -0.24314287 -0.00144664 -0.00135007 0.00000195 VJTIM 4 Mu4.0008 In4.002 In1.006 -0.21736715 -0.00397391 -0.00385187 0.00001531 VJTIM 4 Mu4.0009 In4.002 In1.006 -0.20991720 -0.00028201 -0.00029429 0.00000008 VJTIM 4 Mu4.0010 In4.002 In1.006 -0.20607045 -0.00065266 -0.00051722 0.00000034 VJTIM 4 Mu4.0011 In4.002 In1.006 -0.18162311 0.00145127 0.00141303 0.00000205 VJTIM 4 Mu4.0012 In4.002 In1.006 -0.17600449 0.00057079 0.00062076 0.00000035 VJTIM 4 Mu4.0001 In4.002 In1.007 -0.38707284 -0.00018722 -0.00019865 0.00000004 VJTIM 4 Mu4.0002 In4.002 In1.007 -0.37316476 0.00098419 0.00112181 0.00000110 VJTIM 4 Mu4.0003 In4.002 In1.007 -0.35779170 -0.00027088 -0.00044766 0.00000012 VJTIM 4 Mu4.0004 In4.002 In1.007 -0.34333039 -0.00279171 -0.00322825 0.00000901 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.33839936 0.00009311 0.00009981 0.00000001 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.30795795 0.00048803 0.00044486 0.00000022 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.30611828 -0.00014951 -0.00014836 0.00000002 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.28034256 -0.00118611 -0.00127533 0.00000151 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.27289261 -0.00013941 -0.00027651 0.00000004 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.26904586 -0.00150168 -0.00035790 0.00000054 VJTIM 4 Mu4.0011 In4.002 In1.007 -0.24459852 -0.00030778 0.00064716 -0.00000020 VJTIM 4 Mu4.0012 In4.002 In1.007 -0.23897990 -0.00219012 -0.00073492 0.00000161 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.46966383 0.00014189 0.00011436 0.00000002 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.45575576 -0.00004530 -0.00004077 0.00000000 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.44038269 0.00018196 0.00021483 0.00000004 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.42592139 0.00043817 0.00055964 0.00000025 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.42099035 -0.00028559 -0.00023175 0.00000007 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.39054894 -0.00009925 -0.00008071 0.00000001 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.38870928 -0.00005635 -0.00007770 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.36293355 0.00105268 0.00128568 0.00000135 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.35548360 0.00011478 0.00013924 0.00000002 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.35163685 -0.00016750 0.00000493 0.00000000 VJTIM 4 Mu4.0011 In4.002 In1.008 -0.32718952 -0.00066210 -0.00071995 0.00000048 VJTIM 4 Mu4.0012 In4.002 In1.008 -0.32157090 -0.00053129 -0.00046894 0.00000025 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.49620347 0.00015744 0.00020365 0.00000003 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.48229540 -0.00162453 -0.00157995 0.00000257 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.46692233 -0.00070266 -0.00065488 0.00000046 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.45246103 0.00367725 0.00415305 0.00001527 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.44752999 -0.00019757 -0.00023344 0.00000005 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.41708859 0.00078933 0.00083592 0.00000066 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.41524892 -0.00011055 -0.00014983 0.00000002 VJTIM 4 Mu4.0008 In4.002 In1.009 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VJTIM 4 Mu4.0009 In4.002 In1.010 -0.43079512 -0.00003220 0.00002871 0.00000000 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.42694837 -0.00093647 -0.00151013 0.00000141 VJTIM 4 Mu4.0011 In4.002 In1.010 -0.40250103 0.00053993 0.00017453 0.00000009 VJTIM 4 Mu4.0012 In4.002 In1.010 -0.39688241 0.00113443 0.00041558 0.00000047 VJTIM 4 Mu4.0001 In4.003 In1.004 0.24721009 -0.00001491 0.00000720 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.004 0.26111816 0.00005117 -0.00005279 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.004 0.27649123 -0.00034070 0.00034551 -0.00000012 VJTIM 4 Mu4.0004 In4.003 In1.004 0.29095253 -0.00040065 0.00041169 -0.00000016 VJTIM 4 Mu4.0005 In4.003 In1.004 0.29588357 0.00002956 -0.00002038 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.005 0.22259563 0.00007331 -0.00006177 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.005 0.23650371 -0.00004862 0.00005528 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.005 0.25187677 0.00032967 -0.00033258 -0.00000011 VJTIM 4 Mu4.0004 In4.003 In1.005 0.26633808 0.00036914 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In1.006 -0.18865271 -0.00025202 -0.00004375 0.00000001 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.39972105 -0.00023565 -0.00027398 0.00000006 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.38581298 0.00024677 0.00036948 0.00000009 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.37043991 -0.00077855 -0.00102467 0.00000080 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.35597861 -0.00384539 -0.00422006 0.00001623 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.35104757 -0.00012681 -0.00009456 0.00000001 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.32060616 -0.00011712 -0.00013956 0.00000002 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.31876650 0.00041079 0.00044063 0.00000018 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.29299077 -0.00000515 -0.00006883 0.00000000 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.28554082 0.00059100 0.00032889 0.00000019 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.28169407 -0.00061305 -0.00010543 0.00000006 VJTIM 4 Mu4.0011 In4.003 In1.007 -0.25724674 -0.00202994 -0.00014374 0.00000029 VJTIM 4 Mu4.0012 In4.003 In1.007 -0.25162812 -0.00557073 -0.00290861 0.00001620 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.48231205 0.00005097 0.00002758 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.46840398 -0.00005174 -0.00004093 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.45303091 0.00011458 0.00013949 0.00000002 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.43856960 0.00040513 0.00044073 0.00000018 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.43363857 0.00000890 0.00000805 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.008 -0.40319716 -0.00008169 -0.00007687 0.00000001 VJTIM 4 Mu4.0007 In4.003 In1.008 -0.40135750 0.00046933 0.00039318 0.00000018 VJTIM 4 Mu4.0008 In4.003 In1.008 -0.37558177 0.00079173 0.00094344 0.00000075 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.36813182 0.00010450 0.00007817 0.00000001 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.36428507 -0.00004579 -0.00000843 0.00000000 VJTIM 4 Mu4.0011 In4.003 In1.008 -0.33983774 -0.00032737 -0.00020848 0.00000007 VJTIM 4 Mu4.0012 In4.003 In1.008 -0.33421911 -0.00053956 -0.00032587 0.00000018 VJTIM 4 Mu4.0001 In4.003 In1.009 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0.29898703 0.00000887 -0.00000035 0.00000000 AIVX 4 Mu4.0001 In3.005 Se2.009 0.29696388 0.00001114 -0.00000938 0.00000000 AIVX 4 Mu4.0001 In3.006 Se2.009 0.28989785 0.00008821 -0.00011933 -0.00000001 AIVX 4 Mu4.0001 In3.007 Se2.009 0.26068666 0.00010038 -0.00009935 -0.00000001 AIVX 4 Mu4.0002 In3.007 Se2.009 0.27614076 0.00011315 -0.00010215 -0.00000001 AIVX 4 Mu4.0001 In2.004 Se3.011 0.28224271 0.00003075 -0.00003079 0.00000000 AIVX 4 Mu4.0002 In2.004 Se3.011 0.29769682 0.00006496 -0.00003324 0.00000000 AIVX 4 Mu4.0001 In2.005 Se3.011 0.23270321 0.00003035 -0.00002633 0.00000000 AIVX 4 Mu4.0002 In2.005 Se3.011 0.24815731 0.00001648 0.00001564 0.00000000 AIVX 4 Mu4.0003 In2.005 Se3.011 0.27417407 0.00004086 -0.00010666 0.00000000 AIVX 4 Mu4.0004 In2.005 Se3.011 0.29084198 -0.00001443 0.00001393 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.011 0.20141817 -0.00001294 0.00002295 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.011 0.21687227 0.00000362 -0.00000381 0.00000000 AIVX 4 Mu4.0003 In2.006 Se3.011 0.24288903 0.00000576 -0.00001524 0.00000000 AIVX 4 Mu4.0004 In2.006 Se3.011 0.25955693 0.00000450 -0.00001018 0.00000000 AIVX 4 Mu4.0005 In2.006 Se3.011 0.28157956 0.00000099 -0.00000077 0.00000000 AIVX 4 Mu4.0006 In2.006 Se3.011 0.28773736 -0.00000427 0.00000556 0.00000000 AIVX 4 Mu4.0007 In2.006 Se3.011 0.28966544 -0.00000738 0.00001373 0.00000000 AIVX 4 Mu4.0001 In2.005 Se3.012 0.27479635 -0.00039928 0.00070931 -0.00000028 AIVX 4 Mu4.0002 In2.005 Se3.012 0.29025045 0.00032359 -0.00059137 -0.00000019 AIVX 4 Mu4.0001 In2.006 Se3.012 0.24351130 -0.00009896 0.00016850 -0.00000002 AIVX 4 Mu4.0002 In2.006 Se3.012 0.25896541 0.00001717 -0.00004274 0.00000000 AIVX 4 Mu4.0003 In2.006 Se3.012 0.28498217 -0.00001660 0.00002502 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.013 0.27652516 0.00000244 -0.00000317 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.013 0.29197927 -0.00000958 0.00001546 0.00000000 AIVX 4 Mu4.0001 In1.010 Se4.006 0.27784591 0.00003130 -0.00003153 0.00000000 AIVX 4 Mu4.0002 In1.010 Se4.006 0.29330001 -0.00003400 0.00003796 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.27792293 0.00019305 -0.00023157 -0.00000004 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.27107497 -0.00027658 0.00033504 -0.00000009 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.28932943 -0.00018049 0.00023931 -0.00000004 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.23978993 0.00018938 -0.00021695 -0.00000004 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28486669 0.00003885 -0.00004752 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27236549 0.00164196 -0.00202073 -0.00000332 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28427453 -0.00011910 0.00014629 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.20850488 0.00002995 -0.00003045 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.25358165 0.00010844 -0.00014043 -0.00000002 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.24108044 -0.00162586 0.00189417 -0.00000308 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.28615720 -0.00033555 0.00042235 -0.00000014 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.25298948 -0.00012367 0.00014601 -0.00000002 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.006 0.29806624 -0.00007933 0.00010711 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.27856656 0.00004023 -0.00004170 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27504004 -0.00113380 0.00141661 -0.00000161 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28583322 -0.00006999 0.00009864 -0.00000001 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28941432 -0.00079028 0.00099955 -0.00000079 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27676611 -0.00031233 0.00040232 -0.00000013 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29284292 0.00087203 -0.00109848 -0.00000096 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.28050684 0.00021524 -0.00026938 -0.00000006 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29799367 0.00019444 -0.00027594 -0.00000005 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24922179 0.00021306 -0.00024258 -0.00000005 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27631116 0.00054841 -0.00072384 -0.00000040 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28179735 -0.00109018 0.00140127 -0.00000153 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29370639 -0.00028647 0.00035367 -0.00000010 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27762395 -0.00105159 0.00133694 -0.00000141 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.24633890 -0.00216579 0.00261588 -0.00000567 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.27342827 -0.00025144 0.00033661 -0.00000008 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29340931 -0.00094394 0.00125142 -0.00000118 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28634329 -0.00022344 0.00026843 -0.00000006 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28841714 -0.00015733 0.00019171 -0.00000003 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25713209 -0.00017846 0.00022190 -0.00000004 VJAIP 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28422146 0.00008036 -0.00010495 -0.00000001 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29922523 -0.00132016 0.00170691 -0.00000225 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27528047 0.00018572 -0.00018470 -0.00000003 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27886157 -0.00002070 0.00002531 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29749840 -0.00014824 0.00019023 -0.00000003 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26621335 -0.00000182 0.00000650 0.00000000 VJAIP 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29878891 0.00026902 -0.00036033 -0.00000010 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27239758 -0.00045212 0.00059059 -0.00000027 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28254713 0.00002189 -0.00002608 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.27569918 -0.00001066 0.00001742 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29395364 0.00003893 -0.00004700 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24441413 -0.00005067 0.00006280 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28650727 -0.00003333 0.00003308 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.21312909 0.00000545 -0.00000585 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.27938024 0.00011639 -0.00014666 -0.00000002 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.25522223 -0.00005488 0.00007709 0.00000000 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.28823609 -0.00000028 0.00000033 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.28319077 -0.00005608 0.00007684 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28955683 0.00007525 -0.00009401 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.28185020 -0.00001247 0.00001429 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27478417 -0.00003670 0.00004913 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27685803 -0.00017272 0.00017509 -0.00000003 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24557298 -0.00004386 0.00004604 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27696849 -0.00010524 0.00013278 -0.00000001 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27814854 0.00034546 -0.00048105 -0.00000017 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.29005758 0.00011011 -0.00015262 -0.00000002 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28412469 0.00001190 -0.00002397 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25283964 -0.00003050 0.00003682 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28423516 -0.00016506 0.00020901 -0.00000003 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29493278 0.00006025 -0.00007926 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.29113439 0.00000671 0.00001728 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25984934 -0.00002234 0.00004495 0.00000000 VJAIP 4 Mu4.0002 Se4.006 In2.006 In2.006 0.29124485 -0.00015017 0.00017770 -0.00000003 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.28932943 0.00024503 -0.00031475 -0.00000008 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.23978993 -0.00027007 0.00030630 -0.00000008 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28486669 -0.00004661 0.00005643 0.00000000 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27236549 0.00063945 -0.00077163 -0.00000049 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28427453 0.00035087 -0.00042227 -0.00000015 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27504004 -0.00060162 0.00075514 -0.00000045 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28583322 0.00005654 -0.00004492 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28941432 -0.00116677 0.00144346 -0.00000168 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27676611 -0.00044165 0.00054853 -0.00000024 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29284292 0.00129694 -0.00159881 -0.00000207 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.28050684 0.00004855 -0.00007040 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29799367 -0.00030761 0.00043638 -0.00000013 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24922179 -0.00023012 0.00025419 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27631116 0.00008405 -0.00010268 -0.00000001 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28179735 -0.00057226 0.00073354 -0.00000042 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29370639 0.00022611 -0.00025575 -0.00000006 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27762395 -0.00058177 0.00070975 -0.00000041 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29340931 -0.00138731 0.00178563 -0.00000248 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28634329 -0.00033283 0.00040109 -0.00000013 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28841714 -0.00030724 0.00036801 -0.00000011 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25713209 -0.00026330 0.00031715 -0.00000008 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28422146 0.00004789 -0.00006238 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29922523 -0.00195826 0.00250449 -0.00000490 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27528047 0.00020211 -0.00024139 -0.00000005 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27886157 -0.00005349 0.00007264 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29749840 0.00008152 -0.00010619 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26621335 -0.00000075 -0.00000133 0.00000000 VJAIM 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29878891 -0.00041543 0.00055740 -0.00000023 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27239758 0.00067850 -0.00086672 -0.00000059 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29395364 -0.00001412 0.00002215 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24441413 -0.00000250 0.00000283 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28650727 0.00000286 -0.00000496 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28955683 -0.00000016 -0.00000034 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.28185020 -0.00004051 0.00005341 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27478417 0.00000380 -0.00000557 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27685803 -0.00018986 0.00021805 -0.00000004 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24557298 -0.00004112 0.00004632 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27696849 0.00004524 -0.00005402 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27814854 -0.00045537 0.00062355 -0.00000028 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.29005758 0.00003777 -0.00004104 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28412469 0.00002071 -0.00002829 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25283964 0.00000237 -0.00000329 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28423516 -0.00001288 0.00001690 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29493278 -0.00004530 0.00007032 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.29113439 0.00002403 -0.00003099 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9921 1.9917 1.9901 1.9893 1.9872 1.9848 1.9784 1.9764 1.9760 1 FE 1s 0.5816 -0.0909 0.0725 0.0490 0.0851 0.0202 -0.1153 -0.0010 0.0566 -0.0943 2 FE 1s 1.0267 -0.1722 0.1371 0.0893 0.1548 0.0364 -0.2108 -0.0021 0.1148 -0.1926 3 FE 1s 0.6652 -0.1141 0.0941 0.0814 0.1485 0.0383 -0.2277 -0.0016 0.0827 -0.1355 4 FE 1s 0.0737 0.1343 -0.1058 -0.0385 -0.0677 -0.0060 0.0554 0.0020 -0.1102 0.1921 5 FE 1s -0.0122 -0.0164 0.0114 -0.0046 -0.0083 -0.0045 0.0113 -0.0003 0.0282 -0.0502 6 FE 1s 0.0065 -0.0063 0.0035 -0.0078 -0.0175 -0.0063 0.0434 0.0001 -0.0030 0.0038 7 FE 2px 0.0001 0.0426 0.0499 0.0839 -0.0361 -0.1072 -0.0129 -0.0167 0.0233 0.0155 8 FE 2px 0.0004 0.2800 0.3269 0.5555 -0.2372 -0.7156 -0.0857 -0.1139 0.1596 0.1061 9 FE 2px 0.0004 0.1497 0.1752 0.2674 -0.1079 -0.4026 -0.0460 -0.0420 0.0775 0.0510 10 FE 2px 0.0003 0.0472 0.0632 0.0375 -0.0391 0.0869 0.0047 0.0318 -0.0633 -0.0374 11 FE 2px -0.0009 0.0411 0.0574 0.1483 -0.1167 0.2250 0.0149 -0.0437 -0.0393 -0.0232 12 FE 2pz -0.0002 -0.0478 0.0247 -0.0583 -0.1041 -0.0075 -0.0820 -0.0003 -0.0179 0.0342 13 FE 2pz -0.0009 -0.3133 0.1610 -0.3856 -0.6874 -0.0485 -0.5503 -0.0020 -0.1226 0.2340 14 FE 2pz -0.0081 -0.1709 0.0907 -0.1953 -0.3452 -0.0192 -0.3295 -0.0011 -0.0551 0.1064 15 FE 2pz 0.0190 -0.0773 0.0496 -0.0425 -0.1010 -0.0393 0.2520 -0.0008 0.0374 -0.0719 16 FE 2pz 0.0265 -0.0052 -0.0022 -0.0344 -0.0735 -0.0251 0.1615 0.0001 -0.0093 0.0126 17 FE 3d0 0.0058 0.0061 -0.0044 0.0011 0.0057 -0.0007 0.0020 0.0000 -0.0223 0.0365 18 FE 3d0 0.0068 0.0067 -0.0051 -0.0019 -0.0027 -0.0024 0.0187 0.0002 -0.0154 0.0252 19 FE 3d0 0.0047 0.0023 -0.0038 -0.0108 -0.0203 -0.0043 0.0176 0.0002 0.0010 -0.0024 20 FE 3d1+ -0.0001 -0.0216 -0.0274 0.0650 -0.0397 0.0661 0.0055 -0.0721 0.0938 0.0559 21 FE 3d1+ -0.0015 -0.0072 -0.0099 0.0650 -0.0446 0.0733 0.0072 -0.0520 0.0320 0.0208 22 FE 3d1+ -0.0006 0.0267 0.0386 0.0985 -0.0776 0.1530 0.0105 -0.0420 -0.0003 -0.0012 23 FE 3d2+ 0.0003 0.0102 0.0129 -0.0435 0.0269 -0.0363 -0.0028 -0.0700 -0.0631 -0.0365 24 FE 3d2+ 0.0012 0.0010 0.0018 -0.0396 0.0278 -0.0407 -0.0042 -0.0520 -0.0249 -0.0152 25 FE 3d2+ 0.0005 -0.0246 -0.0360 -0.1136 0.0886 -0.1749 -0.0127 0.0352 -0.0147 -0.0082 26 FE 4f0 -0.0003 0.0009 -0.0005 0.0005 -0.0004 0.0012 -0.0008 -0.0001 0.0000 0.0000 27 FE 4f1+ -0.0001 0.0010 0.0022 0.0003 -0.0015 -0.0018 -0.0017 0.0009 -0.0026 -0.0011 28 FE 4f2+ 0.0000 -0.0016 -0.0017 -0.0006 -0.0004 -0.0004 0.0005 0.0031 0.0027 0.0017 29 FE 4f3+ 0.0001 0.0015 -0.0010 0.0005 0.0010 0.0001 -0.0002 0.0001 -0.0002 0.0005 30 H1 1s 0.0005 0.0682 0.0211 -0.0725 -0.0143 0.0241 -0.0024 -0.0246 0.2396 -0.0146 31 H1 1s -0.0001 0.0076 0.0277 0.0377 -0.0604 0.0850 0.0421 -0.0159 0.0897 -0.0132 32 H2 1s 0.0011 0.0345 -0.1116 0.0148 -0.0928 -0.0361 -0.0271 0.0204 -0.0389 -0.3256 33 H2 1s 0.0015 -0.0310 -0.0164 -0.0653 -0.0009 -0.1048 0.0589 0.0143 -0.0068 -0.1287 34 O1 1s -0.0354 -0.3551 -0.1004 0.2342 0.0003 -0.0348 0.0488 0.0233 0.0230 0.0220 35 O1 1s 0.0409 0.4278 0.1392 -0.2321 -0.0303 0.0987 -0.0502 -0.0637 -0.0785 -0.0432 36 O1 2px -0.0172 -0.0301 -0.0014 -0.0357 -0.0305 0.0358 0.0146 -0.0461 0.4802 -0.0311 37 O1 2px -0.0169 -0.0422 -0.0210 -0.0339 -0.0017 -0.0012 -0.0112 -0.0338 0.3968 -0.0134 38 O1 2px 0.0009 -0.0009 -0.0367 -0.0756 0.0593 -0.0942 -0.0339 0.0024 0.0753 0.0301 39 O23 1s -0.0646 -0.1804 0.5272 -0.0954 0.2187 0.0328 0.1164 -0.0220 -0.0383 -0.0143 40 O23 1s 0.0754 0.1911 -0.6328 0.0743 -0.2192 -0.0970 -0.1335 0.0620 0.0815 0.0620 41 O23 2px 0.0157 0.0401 0.0281 0.0285 0.0245 0.0368 0.0027 0.6774 0.1401 0.3832 42 O23 2px 0.0160 0.0221 0.0029 0.0039 0.0240 -0.0102 0.0190 0.5667 0.1323 0.3153 43 O23 2px 0.0004 -0.0603 -0.0474 -0.1716 0.1322 -0.2624 0.0116 0.1443 0.0721 0.0547 44 O23 2py 0.0275 0.0016 -0.0451 0.0031 0.0838 0.0487 0.0056 -0.4350 0.0085 0.5457 45 O23 2py 0.0280 -0.0068 -0.0573 -0.0089 0.0557 0.0157 0.0367 -0.3592 0.0156 0.4368 46 O23 2py -0.0008 -0.0248 0.0300 0.0119 -0.0152 0.0310 0.0534 -0.0798 0.0219 0.0370 47 N1 1s 0.0215 0.0049 0.0239 0.0259 -0.1071 0.0616 0.1389 -0.0115 -0.0087 -0.0016 48 N1 2px -0.0458 -0.0111 -0.0587 -0.0644 0.2543 -0.1534 -0.3353 0.0237 0.0186 0.0065 49 N1 2px -0.0373 -0.0480 -0.1050 -0.1554 0.2919 -0.2928 -0.2859 0.0435 0.0430 0.0291 50 N1 2py -0.0792 -0.0232 -0.1071 -0.1206 0.4477 -0.2811 -0.5814 0.0495 0.0369 0.0140 51 N1 2py -0.0653 -0.0293 -0.1078 -0.1533 0.4085 -0.3117 -0.4821 0.0433 0.0218 0.0188 52 N1 2pz -0.0636 -0.0212 -0.0873 -0.1017 0.3623 -0.2326 -0.4655 0.0326 0.0302 0.0090 53 N1 2pz -0.0784 -0.0110 -0.1025 -0.0970 0.4273 -0.2461 -0.5688 0.0552 0.0262 0.0289 54 N2 1s 0.0113 -0.0204 -0.0200 -0.0704 0.0116 -0.0934 0.0611 0.0116 0.0040 0.0041 55 N2 2px 0.0487 -0.1021 -0.1004 -0.3441 0.0678 -0.4714 0.2928 0.0553 0.0236 0.0189 56 N2 2px 0.0409 -0.1163 -0.1253 -0.3813 0.1345 -0.5424 0.2307 0.0595 0.0347 0.0184 57 N2 2pz -0.0339 0.0727 0.0733 0.2453 -0.0526 0.3371 -0.2021 -0.0331 -0.0163 -0.0144 58 N2 2pz -0.0414 0.0860 0.0776 0.2764 -0.0423 0.3767 -0.2514 -0.0557 -0.0247 -0.0087 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.7968 1.1729 0.9948 0.0224 0.0203 0.0188 0.0155 0.0129 0.0120 0.0094 1 FE 1s 0.0003 -0.0029 0.0003 0.2033 -0.0130 -0.0041 0.0668 0.0130 0.1671 0.1014 2 FE 1s 0.0010 -0.0057 0.0005 0.5588 -0.0362 -0.0125 0.1821 0.0453 0.5268 0.3367 3 FE 1s 0.0000 -0.0069 0.0003 0.1271 -0.0069 0.0005 0.0574 -0.0182 -0.0681 -0.0813 4 FE 1s -0.0038 0.0661 -0.0011 -1.5511 0.0985 0.0297 -0.6063 -0.1234 -1.6692 -1.2822 5 FE 1s 0.0012 -0.0120 0.0001 0.3477 -0.0232 -0.0088 0.1130 0.0508 0.6036 0.6155 6 FE 1s 0.0000 -0.0032 0.0000 -0.0003 0.0001 0.0004 0.0089 -0.0044 -0.0559 -0.0739 7 FE 2px -0.0024 0.0000 0.0014 0.0030 0.0277 -0.0006 0.0000 0.0291 -0.0009 -0.0403 8 FE 2px -0.0175 0.0000 0.0105 0.0246 0.2258 -0.0045 0.0001 0.2495 -0.0084 -0.3563 9 FE 2px 0.0092 -0.0001 0.0007 -0.0104 -0.0814 0.0184 -0.0008 -0.1228 0.0038 0.2488 10 FE 2px -0.0101 0.0000 -0.0153 -0.0410 -0.3417 -0.0685 -0.0002 -0.3796 0.0063 0.4697 11 FE 2px -0.0725 0.0007 0.0114 0.0027 0.0891 0.0396 -0.0025 -0.1889 0.0202 -0.0572 12 FE 2pz 0.0000 0.0020 0.0000 -0.0281 0.0016 0.0004 -0.0186 0.0028 0.0419 0.0631 13 FE 2pz -0.0002 0.0144 -0.0002 -0.2307 0.0129 0.0036 -0.1555 0.0236 0.3541 0.5538 14 FE 2pz -0.0001 0.0042 -0.0002 0.0243 0.0000 -0.0004 0.0679 -0.0110 -0.2263 -0.3699 15 FE 2pz 0.0009 -0.0338 0.0004 0.4508 -0.0271 -0.0079 0.2809 -0.0300 -0.3602 -0.6951 16 FE 2pz -0.0001 0.0151 -0.0003 -0.0038 0.0011 0.0006 -0.0413 0.0078 0.1355 0.1727 17 FE 3d0 -0.0033 1.2067 -0.0261 0.1973 -0.0089 -0.0093 0.4356 -0.0568 -0.5938 0.3396 18 FE 3d0 -0.0008 0.3861 -0.0058 -0.1661 0.0068 0.0107 -0.5501 0.0774 0.8339 -0.5450 19 FE 3d0 -0.0001 0.0335 0.0002 -0.0836 0.0028 0.0054 -0.2158 0.0318 0.2879 -0.0403 20 FE 3d1+ 0.9730 -0.0125 -0.7801 -0.0151 -0.1237 0.2629 0.0006 -0.5229 0.0609 -0.2941 21 FE 3d1+ 0.3126 -0.0045 -0.2221 0.0161 0.0478 -0.4815 -0.0023 1.0977 -0.1224 0.6199 22 FE 3d1+ -0.0988 0.0002 0.0207 0.0121 0.1658 0.0726 0.0010 -0.0841 0.0049 -0.0491 23 FE 3d2+ -0.7827 -0.0213 -0.9739 -0.0076 -0.2127 -0.0817 -0.0067 0.4992 -0.0267 -0.1018 24 FE 3d2+ -0.2513 -0.0076 -0.2760 0.0059 0.2376 0.2280 0.0138 -0.9518 0.0591 0.0622 25 FE 3d2+ 0.1243 -0.0010 -0.0136 -0.0081 -0.0624 -0.1085 0.0013 0.0410 -0.0174 0.2434 26 FE 4f0 -0.0001 -0.0022 0.0001 0.0108 -0.0008 -0.0009 0.0152 -0.0026 -0.0263 0.0127 27 FE 4f1+ -0.0001 0.0000 0.0003 0.0002 -0.0066 0.0018 0.0006 -0.0145 0.0003 -0.0056 28 FE 4f2+ -0.0009 -0.0001 -0.0004 0.0018 -0.0090 0.0038 0.0013 0.0101 -0.0019 -0.0153 29 FE 4f3+ 0.0000 -0.0002 0.0000 -0.0006 -0.0008 -0.0002 -0.0018 -0.0027 -0.0059 0.0082 30 H1 1s -0.0358 0.0200 0.0115 0.0407 0.0439 0.3272 -0.2612 0.0456 -0.0285 0.0923 31 H1 1s -0.0640 0.0055 0.0116 0.1719 0.0840 0.4016 -0.1768 0.0245 -0.0084 0.0736 32 H2 1s 0.0360 0.0392 -0.0125 0.0638 -0.0579 -0.3143 -0.5320 -0.0557 -0.0404 0.0744 33 H2 1s 0.0648 0.0102 -0.0118 0.3116 -0.1220 -0.3951 -0.3614 -0.0321 -0.0093 0.0734 34 O1 1s -0.0697 0.0065 0.0071 -0.2184 -0.0821 0.2692 -0.2771 -0.3278 -0.1780 0.4310 35 O1 1s 0.1175 -0.0291 -0.0045 0.0335 0.0353 -0.2186 0.0957 0.1024 -0.1100 0.1845 36 O1 2px -0.0804 0.0286 0.0185 -0.4538 -0.2309 -0.5618 0.2706 -0.3541 0.1738 -0.0141 37 O1 2px -0.0954 0.0386 0.0186 0.0104 0.0742 0.1680 -0.1143 -0.0372 -0.0633 -0.1659 38 O1 2px -0.0045 0.0176 0.0007 -0.0930 0.0320 0.0286 -0.0806 0.0686 -0.0545 -0.1468 39 O23 1s 0.0701 0.0128 -0.0074 -0.3965 0.1136 -0.2566 -0.5699 0.2854 -0.4161 0.2808 40 O23 1s -0.1167 -0.0588 0.0059 0.0614 -0.0383 0.2055 0.1994 -0.1317 -0.1963 0.1258 41 O23 2px -0.0509 -0.0302 -0.1144 0.4653 0.8003 -0.5611 -0.2997 -0.4047 -0.1068 0.0253 42 O23 2px -0.0508 -0.0402 -0.1064 -0.0293 -0.5342 0.2743 0.1380 0.1967 0.0479 0.0012 43 O23 2px 0.0900 -0.0191 -0.0294 0.0897 -0.2792 0.0383 0.0942 0.3298 0.0177 0.0941 44 O23 2py -0.0641 -0.0469 0.0894 0.6800 -0.8358 -0.3203 -0.4779 -0.2451 -0.2237 -0.0946 45 O23 2py -0.0801 -0.0640 0.0852 0.0135 0.4000 0.0308 0.2029 -0.1353 0.1334 0.0664 46 O23 2py -0.0559 -0.0299 0.0182 0.1808 0.1778 0.0013 0.1409 -0.0949 0.1038 0.0208 47 N1 1s -0.0171 -0.0002 0.0045 0.0541 0.0223 -0.0091 0.0176 0.0260 0.1405 0.1027 48 N1 2px 0.0508 -0.0026 -0.0209 -0.1199 -0.0388 0.0027 -0.0358 -0.0430 -0.2734 -0.1143 49 N1 2px 0.1166 0.0090 -0.0141 -0.0956 -0.0586 -0.0740 -0.0420 0.3369 -0.1213 -0.1417 50 N1 2py 0.0933 -0.0037 -0.0109 -0.2081 -0.0908 0.0142 -0.0638 -0.0162 -0.4718 -0.2775 51 N1 2py 0.1583 0.0158 -0.0288 -0.1767 -0.0811 -0.1488 -0.0739 0.2551 -0.1986 0.0090 52 N1 2pz 0.0757 0.0141 -0.0181 -0.1695 -0.0492 0.0039 -0.0946 -0.0209 -0.3286 -0.2740 53 N1 2pz 0.1329 -0.0154 -0.0198 -0.1940 -0.1215 -0.1086 0.0117 0.2510 -0.3560 -0.0128 54 N2 1s 0.0171 -0.0005 -0.0045 0.0237 -0.0269 0.0084 0.0095 -0.0149 0.0698 0.0891 55 N2 2px 0.1064 0.0005 -0.0202 0.1066 -0.1186 0.0104 0.0390 0.0074 0.2624 0.3231 56 N2 2px 0.1962 -0.0113 -0.0320 0.0936 -0.1189 -0.1743 0.0398 0.4137 0.0543 0.3647 57 N2 2pz -0.0758 0.0085 0.0181 -0.0770 0.0631 -0.0007 -0.0486 -0.0007 -0.1565 -0.2733 58 N2 2pz -0.1332 -0.0065 0.0202 -0.0864 0.1401 0.1115 0.0081 -0.2957 -0.1375 -0.2250 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0092 0.0065 0.0038 0.0035 0.0028 0.0026 0.0024 0.0022 0.0020 0.0019 1 FE 1s -0.0571 -0.0022 -0.0322 -0.2307 -0.0752 -0.3564 -0.0092 0.0855 -0.5653 -0.1177 2 FE 1s -0.1897 -0.0077 -0.1184 -0.8786 -0.3114 -1.4789 -0.0282 0.3468 -2.4743 -0.5335 3 FE 1s 0.0453 0.0024 0.0467 0.4567 0.2461 1.1712 -0.0181 -0.2329 2.3605 0.5750 4 FE 1s 0.7700 0.0169 0.5747 3.1010 0.3203 1.3693 0.0089 0.0516 -1.6996 -0.4684 5 FE 1s -0.3824 -0.0052 -0.2570 -1.3694 -0.1490 -0.6221 0.0946 -0.1869 0.5680 0.0191 6 FE 1s 0.0462 0.0007 0.0174 0.0828 0.0026 0.0044 -0.0167 0.0379 -0.0891 0.0041 7 FE 2px -0.0607 0.0521 -0.0298 0.0057 -0.1251 0.0252 -0.0049 -0.0091 -0.0030 0.0096 8 FE 2px -0.5361 0.4856 -0.3014 0.0586 -1.3702 0.2752 -0.0735 -0.1082 -0.0303 0.1165 9 FE 2px 0.3690 -0.3993 0.3137 -0.0640 1.6842 -0.3359 0.0641 0.1362 0.0364 -0.1628 10 FE 2px 0.7302 -0.5094 -0.5326 0.1034 -0.4349 0.1001 0.5839 0.2254 0.0247 0.1886 11 FE 2px -0.0807 -0.0614 0.3314 -0.0639 -0.1081 0.0169 -0.0246 -0.0478 -0.0083 0.0441 12 FE 2pz -0.0393 -0.0003 -0.0015 -0.0211 0.0250 0.1252 -0.0128 0.0218 -0.0663 0.0006 13 FE 2pz -0.3454 -0.0037 -0.0146 -0.2212 0.2756 1.3738 -0.1342 0.2327 -0.8054 0.0028 14 FE 2pz 0.2243 0.0083 0.0155 0.2583 -0.3473 -1.7164 0.1932 -0.3418 1.0927 -0.0161 15 FE 2pz 0.4563 -0.0070 0.1265 0.5837 0.0645 0.2027 -0.3015 0.6479 -1.2755 0.1254 16 FE 2pz -0.1056 -0.0016 -0.0613 -0.3141 0.0523 0.2878 0.0477 -0.1405 0.4127 0.0156 17 FE 3d0 -0.2463 -0.0126 0.0077 0.0333 0.0215 0.1141 0.0045 -0.0186 0.0402 0.0062 18 FE 3d0 0.3932 0.0195 -0.0109 -0.0507 -0.0357 -0.1982 -0.0137 0.0505 -0.1476 -0.0248 19 FE 3d0 0.0290 0.0014 -0.0388 -0.1855 -0.0047 0.0637 0.1117 -0.2368 0.3722 -0.0369 20 FE 3d1+ -0.4308 -0.2367 -0.0321 -0.0014 0.0804 -0.0140 0.0623 0.0404 0.0078 -0.0019 21 FE 3d1+ 0.9064 0.2615 -0.1998 0.0562 -0.3787 0.0638 -0.3113 -0.1926 -0.0433 -0.0029 22 FE 3d1+ -0.0781 0.1658 0.0780 -0.0301 0.3837 -0.0739 -0.1724 -0.0717 0.0303 -0.0524 23 FE 3d2+ -0.1576 -0.5919 0.1262 -0.0127 -0.1400 0.0280 0.0184 0.0049 -0.0005 0.0054 24 FE 3d2+ 0.1072 1.2950 -0.1321 -0.0020 0.4734 -0.0912 0.0355 0.0413 0.0173 -0.0186 25 FE 3d2+ 0.3548 -0.0596 0.0313 0.0104 -0.3706 0.0751 0.0492 0.0221 -0.0228 0.0227 26 FE 4f0 -0.0067 -0.0049 0.0007 -0.0171 -0.0239 -0.1123 -0.3562 0.6474 0.1779 0.5883 27 FE 4f1+ 0.0006 -0.0365 -0.0124 0.0055 0.0533 -0.0653 -0.6890 -0.8885 -0.2433 0.7143 28 FE 4f2+ -0.0112 0.0351 0.0067 -0.0015 0.0542 -0.0164 0.9901 -0.0927 -0.2206 0.9132 29 FE 4f3+ 0.0009 -0.0059 0.0063 0.0029 0.0098 -0.0063 -0.4496 0.7597 0.0847 0.4805 30 H1 1s 0.0160 -0.1388 -0.0234 0.0866 0.1946 0.0288 -0.1392 -0.1231 0.1484 0.0413 31 H1 1s 0.0017 -0.0984 0.0220 -0.0598 0.1821 -0.0967 -0.2402 -0.0669 -0.0705 0.0763 32 H2 1s -0.1224 0.1473 0.0634 0.1585 -0.1537 0.1910 0.1426 0.0530 0.3184 0.0682 33 H2 1s -0.0876 0.0962 -0.0395 -0.0713 -0.2100 -0.0577 0.1225 0.3015 -0.1069 0.0601 34 O1 1s 0.1328 -0.2953 -0.3449 -0.0227 -0.7874 -0.2955 -0.1817 0.0391 -0.1663 -0.0117 35 O1 1s 0.0484 -0.1736 -0.2945 -0.0635 -0.7774 -0.2641 -0.4045 0.0978 -0.2315 -0.0192 36 O1 2px -0.0521 -0.0777 -0.0746 -0.0182 -0.0390 -0.0897 -0.1271 -0.0472 0.0138 0.0238 37 O1 2px -0.0863 0.2324 0.1436 0.0315 0.0289 0.1181 0.5081 0.1416 -0.0446 -0.1220 38 O1 2px -0.0686 0.1715 -0.0798 0.1451 0.1983 0.2398 0.0794 0.0227 0.1501 -0.0794 39 O23 1s -0.6271 0.2978 0.3006 -0.2636 0.5319 -0.9937 0.0772 0.2820 -0.2519 0.0725 40 O23 1s -0.2610 0.1618 0.2372 -0.3239 0.5527 -0.9304 0.1269 0.5585 -0.3808 0.2683 41 O23 2px 0.0881 -0.4947 -0.0029 0.0327 -0.1179 0.1125 -0.0008 -0.0497 -0.0248 -0.0139 42 O23 2px -0.1631 0.8872 0.0207 -0.0679 0.2807 -0.1536 0.0053 0.2158 0.0880 0.1008 43 O23 2px -0.0256 0.4617 -0.2253 -0.0846 0.0045 -0.2682 -0.1299 0.1005 -0.1158 -0.1309 44 O23 2py -0.0758 0.1937 -0.0670 0.0564 0.0826 0.1412 -0.1016 -0.1159 -0.0439 -0.0476 45 O23 2py -0.1526 -0.2532 0.1230 -0.1102 -0.1900 -0.1331 0.3237 0.5005 0.1626 0.2322 46 O23 2py -0.2176 -0.0675 -0.0328 -0.2244 0.0408 -0.4773 0.0918 0.1904 -0.2008 0.0113 47 N1 1s -0.1219 -0.0005 -0.1475 0.2826 0.0305 -0.0711 0.0116 0.0045 -0.0235 -0.0143 48 N1 2px 0.2747 0.0425 0.2559 -0.4295 -0.0994 0.1138 -0.0106 -0.0209 -0.0153 0.0163 49 N1 2px 0.0744 -0.0566 -0.4174 0.9362 0.1582 -0.0540 -0.0320 0.0600 -0.3850 -0.0549 50 N1 2py 0.3568 -0.0798 0.4337 -0.7410 -0.1352 0.1896 -0.0291 -0.0295 -0.0230 0.0003 51 N1 2py 0.5152 -0.2326 -0.6431 1.6078 0.0585 -0.0408 0.0611 0.1881 -0.6346 -0.1142 52 N1 2pz 0.3785 -0.0135 0.3408 -0.6355 -0.0961 0.1683 -0.0472 -0.0057 -0.0784 0.0169 53 N1 2pz 0.2952 -0.1906 -0.5284 1.4167 0.0131 -0.2214 -0.0181 0.2476 -0.7510 -0.0370 54 N2 1s -0.0004 0.0047 0.2124 0.0889 -0.0457 -0.0251 -0.0046 -0.0098 -0.0057 -0.0024 55 N2 2px 0.0537 -0.0327 0.7047 0.2636 -0.2127 -0.0590 -0.0226 -0.0332 0.0262 0.0188 56 N2 2px 0.2325 -0.2500 -1.2237 -0.6311 0.1119 0.0060 0.0890 -0.0102 0.3576 0.0486 57 N2 2pz -0.0247 0.0033 -0.4912 -0.2026 0.1330 0.0534 0.0227 0.0471 -0.0466 -0.0122 58 N2 2pz -0.1642 0.2012 0.8799 0.4964 -0.0419 -0.1062 -0.1044 0.0917 -0.3517 -0.0681 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0013 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 1 FE 1s -0.0155 0.0157 0.4038 -0.0382 -0.0004 -0.1197 -0.2576 0.1020 -0.0070 0.1279 2 FE 1s -0.0668 0.0709 1.8940 -0.1773 -0.0025 -0.6629 -1.4317 0.5320 -0.0354 0.7729 3 FE 1s 0.0538 -0.0713 -1.9913 0.1857 0.0046 0.9306 2.0493 -0.4480 0.0291 -1.2096 4 FE 1s 0.3605 0.0695 0.6517 -0.1060 0.0052 -3.0323 -6.4607 2.9203 -0.1807 5.8807 5 FE 1s -0.0835 -0.0221 -0.2925 0.0387 -0.0062 0.9452 1.8507 -2.1622 0.1276 -2.1606 6 FE 1s -0.0284 0.0001 0.0235 -0.0022 0.0007 0.0629 0.1438 0.0511 -0.0016 -0.0216 7 FE 2px 0.0007 0.0507 -0.0011 -0.0052 -0.0014 -0.0014 0.0012 0.0001 0.0057 -0.0001 8 FE 2px 0.0100 0.6896 -0.0194 -0.1461 0.0619 -0.0937 0.0422 0.0099 0.1586 0.0071 9 FE 2px -0.0134 -0.9948 0.0298 0.2546 -0.1687 0.1301 -0.0569 -0.0204 -0.3272 -0.0091 10 FE 2px 0.0315 0.6995 -0.1385 -2.1287 1.5589 0.3662 -0.1846 0.0404 0.2657 -0.0284 11 FE 2px 0.0016 0.0963 0.0057 0.1608 0.1287 -0.1292 0.0457 -0.0091 -0.1094 -0.0086 12 FE 2pz -0.0096 0.0011 -0.0152 0.0001 0.0005 -0.0016 -0.0022 0.0054 -0.0001 0.0014 13 FE 2pz -0.1294 0.0107 -0.2114 0.0043 0.0050 0.0446 0.0769 -0.0968 0.0043 0.0926 14 FE 2pz 0.1644 -0.0132 0.3392 -0.0106 -0.0075 -0.0935 -0.1889 0.0607 -0.0005 -0.1302 15 FE 2pz -0.2744 0.0248 0.0697 -0.0105 -0.0001 0.8580 2.0389 0.6985 -0.0432 -1.4145 16 FE 2pz 0.1812 -0.0021 0.0891 0.0031 -0.0058 -0.7543 -1.6118 0.5921 -0.0262 0.4957 17 FE 3d0 -0.0063 0.0006 0.1626 -0.0099 0.0001 0.0529 0.1338 0.1036 -0.0074 -0.0322 18 FE 3d0 0.0411 -0.0015 -0.5109 0.0317 0.0000 -0.1802 -0.4564 -0.3328 0.0232 0.1642 19 FE 3d0 -0.2158 -0.0122 0.5851 -0.0396 -0.0002 0.4554 0.9660 -0.5382 0.0156 -0.0909 20 FE 3d1+ 0.0010 0.0317 -0.0164 -0.2793 0.0588 0.0217 -0.0091 -0.0055 -0.0702 -0.0055 21 FE 3d1+ -0.0089 0.0032 0.0861 1.4107 -0.4576 -0.2669 0.1197 0.0231 0.4874 0.0319 22 FE 3d1+ -0.0202 0.6219 -0.0513 -0.6531 -0.9342 -0.5684 0.2708 -0.0867 -1.2033 0.0641 23 FE 3d2+ 0.0031 -0.0912 0.0028 0.0311 -0.0139 -0.1383 0.0622 -0.0073 0.0273 0.0037 24 FE 3d2+ -0.0055 0.2314 -0.0320 -0.4415 0.1812 0.6293 -0.2850 0.0228 -0.2122 -0.0256 25 FE 3d2+ 0.0120 -0.7303 0.0545 0.4186 0.5890 -1.7134 0.7654 -0.0187 0.5347 0.0905 26 FE 4f0 -1.0056 -0.0058 -0.0257 0.0095 -0.0018 -0.0663 -0.1636 -0.0691 0.0061 0.0390 27 FE 4f1+ 0.0533 -0.2708 -0.0163 -0.2430 0.1269 0.0858 -0.0423 0.0038 -0.0085 -0.0038 28 FE 4f2+ 0.0881 0.1217 0.0168 0.2619 -0.1799 0.0127 -0.0075 -0.0033 -0.0223 0.0024 29 FE 4f3+ 0.9708 0.0216 0.0739 0.0117 -0.0078 -0.0072 -0.0426 -0.1140 0.0044 -0.0183 30 H1 1s -0.0343 0.6678 0.6314 0.4837 0.4978 0.1280 0.1147 -0.1135 0.1007 0.1207 31 H1 1s -0.0745 0.4302 -0.0242 -0.0183 -1.4109 -0.4732 0.6933 0.5637 0.8427 -1.5147 32 H2 1s -0.0346 -0.6547 1.1853 -0.5861 -0.4926 0.0961 0.3059 -0.2650 -0.0993 0.2309 33 H2 1s -0.1241 -0.4240 -0.0305 0.0270 1.3721 0.8832 0.5337 1.0808 -0.8701 -3.1172 34 O1 1s 0.0159 -0.3124 -0.3159 0.8144 -0.3877 0.1875 0.3608 0.1773 -0.7288 0.4164 35 O1 1s 0.0107 -0.4603 -0.5115 1.3551 -0.7852 0.4888 0.6340 0.3660 -1.7014 0.8511 36 O1 2px -0.0135 0.2669 0.1476 0.2295 -0.3533 -0.1279 0.1807 0.2460 0.2308 -0.2374 37 O1 2px 0.0675 -0.8486 -0.5303 -1.0912 1.0859 0.3883 -0.9428 -0.8297 -0.7412 0.9446 38 O1 2px 0.0852 -0.1985 0.0049 -0.3558 -0.2285 0.1002 -1.1184 0.6444 -0.4038 1.0727 39 O23 1s 0.0442 0.2989 -0.7694 -0.7504 0.4096 0.2748 0.7591 0.4750 0.6591 0.8093 40 O23 1s 0.0680 0.4395 -1.2419 -1.2417 0.8298 0.3910 1.5088 0.9995 1.5567 1.6556 41 O23 2px 0.0055 0.1720 -0.1332 0.0614 -0.2689 0.2643 -0.2308 -0.2121 0.3143 0.2372 42 O23 2px -0.0395 -0.5054 0.4567 -0.3238 0.6107 -0.4798 0.9554 0.7377 -0.9501 -0.9574 43 O23 2px -0.0988 -0.5918 0.0073 0.3073 -0.7203 0.4637 0.9015 -0.6447 0.1124 -1.0690 44 O23 2py 0.0054 0.1999 -0.2169 0.2548 -0.2448 -0.4052 -0.0243 -0.4229 0.1244 0.4591 45 O23 2py -0.0534 -0.6643 0.7437 -1.1508 0.8803 1.5356 0.6169 1.4258 -0.4467 -1.8154 46 O23 2py -0.1501 0.1099 -0.0876 -0.5712 0.1402 1.3476 1.2610 -1.1234 -0.3750 -1.8708 47 N1 1s 0.0029 -0.0625 -0.0253 0.0284 -0.0161 -0.0255 0.0317 -0.0580 0.0257 -0.0943 48 N1 2px -0.0007 0.1494 0.0709 -0.1106 0.2486 -0.3513 -0.0519 -0.1800 0.6543 -0.1431 49 N1 2px -0.0538 -0.0543 0.1116 0.3019 0.0810 0.2792 -0.2130 0.0530 0.8593 0.0014 50 N1 2py -0.0051 0.1589 0.1289 -0.0637 -0.2214 0.3333 -0.5341 -0.2655 -0.1987 -0.2098 51 N1 2py -0.0992 -0.1223 0.1540 -0.2623 0.1965 -0.4236 0.0117 0.0704 0.0604 0.1381 52 N1 2pz -0.0213 0.1796 0.0520 -0.0338 -0.1225 -0.0485 0.5688 0.2973 -0.4517 0.2238 53 N1 2pz 0.0267 -0.0429 -0.3130 0.0026 0.1730 -0.1082 0.0929 0.4366 0.0896 0.3827 54 N2 1s 0.0001 0.0668 -0.0184 -0.0301 0.0140 0.0374 -0.0052 -0.0272 -0.0193 -0.0526 55 N2 2px 0.0008 0.2167 -0.0918 -0.1028 -0.0610 0.3320 0.0780 0.2044 0.1173 0.1563 56 N2 2px 0.0595 -0.1689 -0.0865 -0.0313 0.2218 -0.1081 0.1506 0.0041 0.4914 -0.0057 57 N2 2pz -0.0088 -0.1828 0.0365 0.0302 0.1325 0.3299 0.1336 0.2229 0.4135 0.1549 58 N2 2pz 0.0052 0.0764 -0.1589 0.0000 -0.1656 0.1011 -0.0122 0.2425 -0.1303 0.2491 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0107 0.0017 0.1868 0.0075 -0.0919 0.0162 -0.0021 -0.0002 0.0268 -0.0021 2 FE 1s -0.0621 0.0111 1.2111 0.0506 -0.6845 -0.1024 0.0194 0.0021 -0.0610 0.0023 3 FE 1s 0.0835 -0.0192 -2.1095 -0.0951 1.1399 0.1084 -0.0246 -0.0038 0.0884 -0.0033 4 FE 1s -0.4132 0.0828 2.4878 0.0921 0.2630 0.7002 -0.0355 -0.0052 1.0154 -0.0964 5 FE 1s 0.1858 -0.0289 0.3850 0.0381 0.0697 1.9890 -0.2462 -0.0162 1.8757 -0.1258 6 FE 1s -0.0004 -0.0001 -0.0278 -0.0016 -0.1372 -0.9016 0.1099 0.0093 -0.6010 0.0429 7 FE 2px -0.0061 0.0034 0.0000 -0.0176 -0.0004 -0.0061 -0.0282 -0.0673 -0.0058 -0.0500 8 FE 2px 0.1542 0.1696 -0.0114 0.1225 0.0012 -0.0012 0.0051 0.0259 -0.0024 -0.0070 9 FE 2px -0.2635 -0.3963 0.0210 -0.2709 -0.0022 -0.0050 -0.0414 -0.1166 -0.0027 -0.0556 10 FE 2px 0.3392 1.3385 -0.0330 0.4078 -0.0021 -0.0418 -0.3238 0.5751 -0.0210 -0.4379 11 FE 2px 0.4318 1.0819 0.0396 -0.8191 0.0138 0.1520 1.0108 -0.0982 0.0141 0.3580 12 FE 2pz 0.0001 0.0003 0.0069 0.0010 0.0039 0.1304 -0.0181 -0.0007 0.1296 -0.0083 13 FE 2pz -0.0018 0.0026 -0.2065 -0.0079 0.0615 -0.1011 0.0118 0.0011 0.0060 0.0001 14 FE 2pz 0.0054 -0.0025 0.6214 0.0283 -0.2330 0.3527 -0.0440 -0.0023 0.1339 -0.0094 15 FE 2pz 0.0517 -0.0246 -2.9426 -0.1503 0.3533 -2.0116 0.2450 0.0102 -1.2276 0.0861 16 FE 2pz -0.0478 -0.0064 -0.5783 -0.0387 1.1673 2.4283 -0.3328 -0.0279 0.9457 -0.0552 17 FE 3d0 -0.0011 0.0022 0.0382 0.0004 -0.1370 0.0242 -0.0023 -0.0002 0.0213 -0.0014 18 FE 3d0 0.0006 -0.0054 -0.1893 -0.0060 0.7308 -0.1403 0.0148 0.0018 -0.0768 0.0050 19 FE 3d0 0.0192 0.0244 1.6189 0.0929 -4.9723 1.2616 -0.1631 -0.0209 -0.0639 0.0062 20 FE 3d1+ -0.0838 -0.0838 -0.0019 0.0431 0.0010 0.0063 0.0443 -0.0049 -0.0013 -0.0043 21 FE 3d1+ 0.3780 0.3229 0.0041 -0.1291 -0.0037 -0.0338 -0.2301 -0.0058 0.0094 0.0669 22 FE 3d1+ 0.3170 -2.4262 -0.0189 0.5692 -0.0013 0.0374 0.2609 0.5674 -0.0231 -0.1603 23 FE 3d2+ -0.0196 -0.1485 -0.0055 0.1136 0.0012 -0.0047 -0.0275 -0.0331 0.0002 -0.0022 24 FE 3d2+ -0.0364 0.6584 0.0285 -0.6128 -0.0023 0.0233 0.1416 0.1548 -0.0065 -0.0492 25 FE 3d2+ 0.8592 -2.0424 -0.1640 3.5286 0.0087 -0.0059 -0.0974 0.2877 0.1059 1.2853 26 FE 4f0 -0.0007 -0.0010 0.1331 0.0068 0.0081 0.0248 -0.0043 -0.0006 0.0082 -0.0004 27 FE 4f1+ -0.0157 0.0169 -0.0009 0.0261 0.0006 -0.0013 -0.0175 0.0264 0.0011 -0.0008 28 FE 4f2+ 0.0039 -0.0758 0.0049 -0.0185 -0.0008 0.0002 -0.0091 0.0236 -0.0001 -0.0124 29 FE 4f3+ 0.0050 -0.0029 0.1421 0.0076 -0.0618 0.0116 -0.0022 0.0012 -0.0052 0.0003 30 H1 1s 0.0243 -0.0846 -0.2563 0.3534 0.3413 -0.0592 -0.4256 -0.0296 0.1304 -0.3498 31 H1 1s 0.4066 0.5490 -0.2126 -0.3553 -0.0622 -0.3854 1.9767 0.1298 -0.7127 2.0434 32 H2 1s -0.0347 0.0902 -0.4580 -0.3905 0.6982 0.0584 0.4371 0.0295 0.2950 0.3162 33 H2 1s -0.2098 -0.6394 -0.4674 0.2992 -0.1793 -1.5506 -1.7959 -0.1149 -1.6732 -1.8589 34 O1 1s -0.0602 -0.5983 -0.8043 -0.6701 -0.0698 0.0828 -0.0863 -0.0150 -0.0361 -0.2493 35 O1 1s -0.2164 -1.4890 -1.8301 -1.5219 0.1167 0.1418 -0.4723 -0.0461 -0.0049 -0.9994 36 O1 2px 0.1030 0.0140 -0.2255 0.0678 0.1169 -0.0564 -0.0143 0.0133 -0.0105 0.0208 37 O1 2px -0.4212 0.1112 1.2846 -0.2308 -0.7279 0.3598 -0.0506 -0.0320 0.1321 -0.2438 38 O1 2px -0.4748 -0.4708 0.1800 -0.0979 -0.3416 0.6613 -2.3846 -0.0016 0.6805 -2.4616 39 O23 1s -0.0238 0.6253 -1.7133 0.5494 -0.1296 0.2008 0.0532 0.0042 -0.0156 0.2540 40 O23 1s 0.0411 1.5402 -3.8976 1.2444 0.2661 0.4795 0.4034 0.0218 0.1887 0.9839 41 O23 2px -0.3312 0.0780 0.2098 0.2314 -0.1168 0.0567 0.0185 -0.0271 0.0140 0.0308 42 O23 2px 0.9331 -0.4213 -1.2397 -0.6065 0.7267 -0.3756 -0.0907 0.1911 -0.1559 -0.1690 43 O23 2px -1.1236 -2.7328 -0.3095 2.9245 0.3032 -1.1935 -1.4387 -0.2550 -0.8054 -0.7492 44 O23 2py 0.2909 -0.0104 0.3813 -0.0072 -0.2041 0.0853 -0.0468 0.0321 0.0217 0.0055 45 O23 2py -0.9326 0.2976 -2.1880 -0.1689 1.2645 -0.6078 0.1301 -0.1476 -0.2636 -0.1536 46 O23 2py 0.3764 0.9708 -0.2336 -1.8155 0.5290 -1.9356 -1.5449 0.1878 -1.4939 -2.1881 47 N1 1s 0.0079 -0.0109 0.0491 -0.0572 0.0764 0.9846 -0.9962 -0.4056 -0.9171 0.8428 48 N1 2px -0.5585 -0.6103 -0.2382 -0.8228 -0.1504 0.0796 -0.1080 0.7457 0.0296 0.1634 49 N1 2px -0.8624 0.5838 0.1328 -1.3217 -0.7301 -0.1091 -0.0201 -1.2236 -0.2241 -0.3886 50 N1 2py 0.6547 0.0545 -0.4904 0.1462 -0.2535 0.1395 0.1030 -0.8215 0.0072 0.0012 51 N1 2py 0.9551 -0.7259 0.0600 1.2671 -1.2582 -0.1704 -0.3706 1.2679 -0.2647 0.2573 52 N1 2pz -0.4000 0.3276 0.5882 0.1840 0.5301 0.1681 -0.3228 0.4126 -0.5082 0.1578 53 N1 2pz -0.5283 0.6207 0.2593 0.1910 1.5650 -1.2875 0.3293 -0.6728 0.5606 -0.2488 54 N2 1s 0.0058 0.0100 0.0218 0.0637 0.0438 0.6691 0.7343 0.3900 -0.5734 -0.7408 55 N2 2px 0.2547 -0.2406 0.2927 -0.2495 0.1456 -0.0678 0.0582 -0.3383 0.0047 0.0815 56 N2 2px 0.4117 -0.3435 -0.0969 0.4269 0.7217 0.0211 -0.3557 0.4947 0.1669 -0.0024 57 N2 2pz 0.3694 -0.3102 0.3084 -0.1464 0.2634 0.1409 0.2447 -0.4209 -0.2674 -0.1059 58 N2 2pz 0.4842 -0.6083 0.1417 -0.1763 0.7816 -0.6646 -0.0172 0.7118 0.2920 0.1842 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0408 -0.0037 -0.0777 0.0013 -0.0074 0.0059 2.4264 -0.1120 2 FE 1s 0.1301 -0.0004 0.0325 0.0107 -0.0602 0.0031 2.4880 -0.1294 3 FE 1s -0.3262 -0.0021 -0.1560 -0.0181 0.1009 0.0012 -1.5566 0.1068 4 FE 1s 2.2010 0.0426 1.9790 0.0366 -0.1700 -0.0062 1.3392 -0.2803 5 FE 1s -1.0861 0.0017 0.7684 0.0782 -0.4833 0.0082 -0.5354 -1.8968 6 FE 1s 0.2546 0.0007 -0.2768 -0.0268 0.1689 -0.0052 0.1252 1.9285 7 FE 2px -0.0012 -0.1096 0.0014 1.6850 0.2698 0.4292 -0.0012 -0.0002 8 FE 2px -0.0008 -0.0235 -0.0003 1.1466 0.1836 0.3064 -0.0009 0.0000 9 FE 2px 0.0011 -0.0971 0.0032 -0.6615 -0.1059 -0.1976 0.0006 -0.0004 10 FE 2px -0.0060 0.5846 -0.0151 -0.0764 -0.0269 1.4314 -0.0036 0.0050 11 FE 2px 0.0024 0.2502 -0.0286 0.9743 0.1958 -3.6425 0.0090 -0.0062 12 FE 2pz -0.0284 -0.0022 0.0434 -0.2820 1.7347 0.0174 -0.0144 0.0045 13 FE 2pz -0.0328 0.0004 0.0089 -0.1964 1.2079 0.0117 -0.0305 0.0013 14 FE 2pz 0.0718 -0.0039 0.0325 0.1213 -0.7462 -0.0060 0.0701 0.0029 15 FE 2pz -0.6598 0.0181 -0.5493 -0.1005 0.6062 -0.0038 -0.3144 -0.1741 16 FE 2pz -2.2790 -0.0714 -1.1895 0.0510 -0.3427 0.0097 -0.1763 0.2190 17 FE 3d0 0.0038 0.0000 0.0091 -0.0002 0.0010 0.0000 -0.0005 0.0012 18 FE 3d0 0.0303 -0.0029 -0.1215 -0.0063 0.0371 0.0011 -0.0249 0.0137 19 FE 3d0 -1.6429 0.0868 2.2396 0.0639 -0.3533 -0.0204 0.2562 -0.3528 20 FE 3d1+ -0.0006 0.0027 -0.0003 -0.0035 -0.0004 -0.0087 0.0000 0.0001 21 FE 3d1+ 0.0028 -0.0387 0.0027 0.0480 0.0073 0.0230 -0.0002 -0.0010 22 FE 3d1+ -0.0069 -0.1494 0.0088 -0.1436 -0.0271 0.4236 -0.0007 0.0018 23 FE 3d2+ 0.0002 0.0016 0.0000 0.0007 0.0001 -0.0017 0.0000 -0.0001 24 FE 3d2+ -0.0012 -0.0286 0.0004 -0.0282 -0.0045 0.0202 0.0001 0.0006 25 FE 3d2+ 0.0027 1.0452 -0.0350 0.4886 0.0874 -0.9803 0.0022 -0.0027 26 FE 4f0 -0.0006 -0.0013 0.0011 0.0012 -0.0062 0.0005 0.0085 0.0030 27 FE 4f1+ -0.0005 -0.0051 0.0008 -0.0016 0.0004 0.0028 0.0000 0.0001 28 FE 4f2+ 0.0011 -0.0031 -0.0005 0.0010 0.0012 -0.0074 0.0000 -0.0001 29 FE 4f3+ -0.0127 0.0003 -0.0008 0.0018 -0.0058 -0.0004 0.0065 0.0027 30 H1 1s 0.1373 0.1473 0.1906 0.0265 -0.0113 0.0122 -0.0046 -0.0026 31 H1 1s -0.6309 -0.7095 -1.3544 0.2642 0.2140 -0.7262 -0.1357 0.0839 32 H2 1s 0.2675 -0.1271 0.4044 -0.0180 -0.0322 -0.0121 -0.0080 -0.0041 33 H2 1s -1.2253 0.5893 -2.8209 -0.3542 0.2574 0.7357 -0.2814 0.1694 34 O1 1s -0.1719 -0.1848 0.1482 -0.0781 -0.0116 0.1278 -0.0494 0.0301 35 O1 1s -0.3215 -0.4805 0.5406 -0.3208 -0.0165 0.4518 -0.1411 0.0641 36 O1 2px -0.0177 -0.0079 -0.0158 0.0346 0.0022 -0.0056 -0.0157 -0.0053 37 O1 2px 0.1499 0.1235 0.2419 -0.1166 -0.0896 0.0975 0.1554 0.0190 38 O1 2px 0.2647 0.3979 1.5254 -0.7736 -0.3858 2.5723 0.1707 -0.3006 39 O23 1s -0.3476 0.2077 0.2795 0.0781 0.0178 -0.1326 -0.0981 0.0605 40 O23 1s -0.6535 0.5534 1.0402 0.3058 0.1332 -0.4625 -0.2784 0.1284 41 O23 2px 0.0177 0.0146 0.0160 0.0060 0.0040 0.0411 0.0155 0.0053 42 O23 2px -0.1498 -0.0429 -0.2484 -0.0128 0.0699 -0.2509 -0.1551 -0.0185 43 O23 2px -0.2470 0.9007 -1.5721 -0.7955 0.0744 2.7366 -0.1862 0.3084 44 O23 2py 0.0303 -0.0180 0.0295 0.0353 0.0119 -0.0304 0.0271 0.0086 45 O23 2py -0.2585 0.1567 -0.4385 -0.1704 0.0909 0.2616 -0.2701 -0.0295 46 O23 2py -0.4365 -0.2092 -2.6736 -0.5767 0.2941 1.4056 -0.3143 0.5289 47 N1 1s 0.6922 0.0871 0.0586 0.0356 -0.0311 -0.1743 0.0210 0.1597 48 N1 2px 0.2542 0.8965 -0.1500 0.1215 0.0355 -0.1539 0.0060 0.0451 49 N1 2px -0.5819 -2.2075 0.5682 -0.5818 -0.1116 1.1236 0.0628 -0.2827 50 N1 2py 0.4339 -0.1240 -0.1943 -0.0394 0.0172 0.0493 0.0095 0.0790 51 N1 2py -0.9993 0.5242 0.8123 0.1656 0.0170 -0.0351 0.1133 -0.4914 52 N1 2pz -0.7091 -0.4074 0.3412 0.0274 0.0116 -0.1262 0.0072 0.0383 53 N1 2pz 2.6653 0.8412 -1.2679 -0.1644 0.1498 0.6992 0.0475 -0.1787 54 N2 1s 0.3322 -0.0836 0.0321 -0.0272 -0.0232 0.1752 0.0106 0.0828 55 N2 2px -0.2470 0.3604 0.0992 0.0340 -0.0075 -0.0376 -0.0055 -0.0450 56 N2 2px 0.5700 -0.7246 -0.4416 -0.1544 -0.0267 0.5486 -0.0668 0.2835 57 N2 2pz -0.3532 0.4387 0.1441 -0.0285 -0.0015 0.1219 0.0033 0.0206 58 N2 2pz 1.3280 -0.9278 -0.5799 0.1178 0.1156 -0.6804 0.0262 -0.0938 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9913 1.9891 1.9853 1.9786 1.9778 1.9739 1.0121 0.9741 0.0202 0.0178 1 FE 2py 0.0582 -0.1119 -0.0941 0.0136 -0.0007 0.0221 0.0010 0.0024 -0.0274 0.0045 2 FE 2py 0.3814 -0.7397 -0.6300 0.0929 -0.0051 0.1520 0.0073 0.0172 -0.2236 0.0384 3 FE 2py 0.2100 -0.3645 -0.3578 0.0303 -0.0016 0.0639 -0.0108 -0.0063 0.0806 0.0031 4 FE 2py 0.0688 -0.0517 0.1125 -0.0228 0.0008 -0.0544 0.0163 -0.0074 0.3297 -0.1305 5 FE 2py 0.0370 -0.1564 0.2568 0.0568 -0.0026 0.0067 0.0533 0.0442 -0.0837 0.0012 6 FE 3d2- -0.0144 -0.0350 0.0373 -0.0646 0.0030 0.0621 -1.2046 0.4029 -0.1792 -0.0211 7 FE 3d2- -0.0072 -0.0406 0.0497 -0.0494 0.0022 0.0347 -0.3146 0.1130 0.1805 -0.0092 8 FE 3d2- 0.0171 -0.1146 0.1890 0.0382 -0.0029 0.0562 0.0925 0.0636 -0.0493 0.0662 9 FE 3d1- -0.0354 -0.0487 0.0591 0.0633 -0.0042 0.1124 -0.4266 -1.2016 0.1504 0.0745 10 FE 3d1- -0.0226 -0.0630 0.0823 0.0526 -0.0030 0.0591 -0.1013 -0.3089 -0.1071 -0.1333 11 FE 3d1- 0.0240 -0.1011 0.1684 0.0508 -0.0020 0.0341 0.0612 0.0675 -0.1550 0.0521 12 FE 4f3- -0.0009 0.0015 0.0018 -0.0002 -0.0035 -0.0003 0.0001 0.0001 -0.0017 0.0006 13 FE 4f2- 0.0028 -0.0017 -0.0003 0.0035 -0.0002 -0.0027 -0.0012 -0.0002 -0.0093 -0.0027 14 FE 4f1- 0.0014 0.0001 0.0004 -0.0009 0.0001 -0.0033 -0.0004 -0.0001 0.0039 0.0007 15 H2 1s -0.1123 -0.1132 0.0120 -0.0145 0.0032 -0.3432 -0.0354 -0.0452 0.0331 -0.5838 16 H2 1s -0.0277 0.0744 -0.1538 -0.0226 0.0021 -0.1508 -0.0706 -0.0644 0.0995 -0.6918 17 O1 2py 0.0340 -0.0237 0.0171 -0.4837 -0.3336 0.0429 0.0457 -0.0628 -0.6593 -0.1432 18 O1 2py 0.0243 -0.0122 -0.0015 -0.4054 -0.2825 0.0391 0.0393 -0.0616 0.3945 0.1083 19 O1 2py -0.0185 0.0921 -0.1567 -0.1078 -0.0803 -0.0031 -0.0391 -0.0415 0.1931 0.0489 20 O23 1s 0.5576 0.2876 0.0527 0.0463 -0.0018 -0.0610 -0.0828 -0.0668 -0.2047 -0.3818 21 O23 1s -0.6810 -0.2567 -0.1895 -0.1298 0.0048 0.1360 0.1283 0.0891 0.1084 0.2508 22 O23 2px -0.0457 0.0648 -0.0336 0.3866 -0.6409 0.3049 0.0071 0.1042 0.7601 -0.4409 23 O23 2px -0.0560 0.0575 -0.0490 0.3174 -0.5402 0.2490 0.0167 0.1046 -0.4009 0.0344 24 O23 2px 0.0038 -0.0067 0.0278 0.0691 -0.1509 0.0485 0.0308 0.0345 -0.1871 -0.0229 25 O23 2py -0.0114 0.0653 -0.0230 -0.1954 0.3628 0.6294 0.1042 0.0540 -0.0162 -1.0521 26 O23 2py -0.0482 0.0751 -0.0869 -0.1722 0.3064 0.5220 0.1072 0.0582 0.1143 0.2789 27 O23 2py -0.0310 0.1733 -0.2653 -0.0671 0.0875 0.0816 -0.0247 -0.0234 0.0670 0.0599 28 N1 1s 0.0238 -0.1008 0.1617 0.0273 -0.0015 0.0214 0.0218 0.0228 -0.0461 -0.0062 29 N1 2px -0.0615 0.2515 -0.4152 -0.0690 -0.0009 -0.0524 -0.0732 -0.0604 0.1041 0.0075 30 N1 2px -0.0599 0.2610 -0.4285 -0.0609 0.0064 -0.0629 -0.1054 -0.0971 0.0664 -0.0582 31 N1 2py -0.1039 0.4298 -0.7086 -0.1131 0.0089 -0.0915 -0.1180 -0.1136 0.1679 0.0051 32 N1 2py -0.1407 0.5252 -0.8731 -0.1330 0.0057 -0.0996 -0.2026 -0.1800 0.1287 -0.0657 33 N1 2pz -0.0882 0.3582 -0.5904 -0.0833 0.0047 -0.0755 -0.0959 -0.0963 0.1037 -0.0009 34 N1 2pz -0.0965 0.3897 -0.6450 -0.1253 0.0063 -0.0780 -0.1549 -0.1368 0.1979 -0.0536 35 N2 2py 0.0013 -0.0028 0.0051 0.0027 -0.0028 -0.0004 0.0043 -0.0045 -0.0061 -0.0039 36 N2 2py -0.0186 0.0370 -0.0659 -0.0137 0.0019 0.0048 -0.0102 -0.0059 0.0066 0.0180 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0130 0.0100 0.0076 0.0057 0.0036 0.0026 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0001 0.0712 -0.0370 0.0555 0.0212 -0.1271 0.0043 -0.0125 -0.0093 0.0480 2 FE 2py -0.0006 0.6250 -0.3335 0.5273 0.2144 -1.4036 0.0685 -0.1422 -0.1126 0.6596 3 FE 2py 0.0004 -0.3910 0.2744 -0.4675 -0.2188 1.7357 -0.0639 0.1827 0.1557 -0.9500 4 FE 2py 0.0019 -0.8642 0.4410 -0.5141 0.5497 -0.6217 -0.4665 0.3980 -0.1100 0.5828 5 FE 2py 0.0023 -0.1136 -0.2150 0.0266 -0.3725 -0.0636 0.0056 -0.0639 -0.0426 0.0980 6 FE 3d2- 0.0002 -0.3869 -0.0026 0.6694 0.0963 0.1804 0.0102 -0.0187 0.0031 0.1002 7 FE 3d2- 0.0002 0.5982 0.1389 -1.4756 -0.0529 -0.5582 0.0325 -0.0370 -0.0218 -0.2322 8 FE 3d2- 0.0017 0.2545 -0.2692 0.1012 -0.0003 0.3499 0.0663 -0.1328 0.0055 0.6874 9 FE 3d1- 0.0003 -0.1106 -0.7395 -0.0675 -0.0135 0.1048 -0.0498 0.0677 0.0099 0.0253 10 FE 3d1- -0.0011 0.1975 1.5050 -0.0470 0.3187 -0.4145 0.2485 -0.3325 -0.0387 0.0592 11 FE 3d1- -0.0023 0.0469 -0.0360 0.1125 -0.0922 0.3478 0.1489 -0.1927 0.0208 0.5483 12 FE 4f3- -0.0213 0.0095 -0.0054 0.0112 0.0055 -0.0544 -0.7291 -0.6702 1.0052 -0.0350 13 FE 4f2- 0.0008 -0.0218 0.0034 -0.0337 0.0093 -0.0313 1.1542 -0.1777 0.7060 -0.1892 14 FE 4f1- -0.0003 -0.0027 -0.0269 -0.0153 0.0177 0.0125 0.1075 -1.1194 -0.6859 -0.4267 15 H2 1s -0.0001 0.1289 0.0631 0.2126 -0.0568 -0.3613 -0.1877 0.3866 0.0543 -1.1777 16 H2 1s -0.0007 0.1144 0.0485 0.1416 0.0364 -0.3227 -0.2427 0.4760 0.1000 -0.6980 17 O1 2py 0.5430 -0.1870 -0.0637 -0.2565 -0.0166 -0.0918 -0.0232 0.0121 0.0009 0.0229 18 O1 2py -0.5113 0.2053 0.1469 0.4597 0.0277 0.2189 0.0649 -0.0638 0.0045 -0.0468 19 O1 2py -0.3290 0.1449 0.1737 0.1739 0.1208 0.0033 0.1112 0.0275 0.0112 -0.3053 20 O23 1s 0.0004 1.0200 0.2337 0.2012 -0.5341 1.1398 -0.2326 0.1513 -0.0289 0.4543 21 O23 1s 0.0018 0.1114 -0.0524 0.1740 -0.4695 1.1357 -0.4924 0.3389 -0.1081 0.6771 22 O23 2px 0.9289 0.0044 -0.0984 0.2097 0.0744 0.0714 0.0882 -0.1448 -0.0041 0.2128 23 O23 2px -0.8777 -0.0928 -0.1879 -0.2077 -0.1701 -0.1987 -0.3435 0.5241 0.0463 -0.7116 24 O23 2px -0.5603 0.0409 -0.1253 -0.0478 0.0019 0.0974 -0.0382 0.1581 -0.0580 0.0856 25 O23 2py -0.5367 -0.3718 -0.3005 -0.1571 0.0950 -0.0586 0.1299 -0.2060 -0.0322 0.4152 26 O23 2py 0.5074 0.2562 -0.0292 0.5689 -0.2387 0.0923 -0.4798 0.7696 0.0987 -1.3271 27 O23 2py 0.3214 0.3616 0.1338 0.2627 0.2475 0.1631 -0.0160 0.1620 0.1822 -0.4695 28 N1 1s 0.0002 0.0757 -0.0615 0.0008 0.3472 0.0624 -0.0121 0.0262 0.0052 -0.0975 29 N1 2px -0.0187 -0.0949 0.1489 -0.1034 -0.5535 -0.1614 0.0271 -0.0496 -0.0071 0.1391 30 N1 2px 0.0105 -0.0961 0.4269 -0.3232 0.9768 -0.0386 -0.0944 0.0861 0.0630 -0.1434 31 N1 2py 0.0100 -0.2257 0.3193 -0.0979 -0.9648 -0.3023 0.0341 -0.0881 -0.0297 0.2949 32 N1 2py -0.0073 0.1496 0.6486 -0.5060 1.7397 0.0822 -0.0526 0.1190 -0.0102 -0.2004 33 N1 2pz -0.0002 -0.1844 0.2734 -0.0674 -0.7692 -0.2065 0.0468 -0.1054 -0.0295 0.2815 34 N1 2pz 0.0000 0.0571 0.5010 -0.4577 1.4084 -0.0533 -0.1061 0.0700 -0.0442 -0.0961 35 N2 2py -0.0106 -0.0315 0.0308 0.0398 -0.0036 -0.0112 -0.0052 -0.0013 -0.0065 0.0266 36 N2 2py 0.0067 0.1574 -0.0458 0.0256 0.0251 0.0711 0.0047 -0.0628 0.0147 0.0205 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0044 0.0006 -0.0007 0.0005 0.0058 -0.0001 0.0048 -0.0043 -0.0170 -0.0006 2 FE 2py -0.1423 0.0973 -0.0559 0.0097 0.1361 0.0119 -0.1698 -0.1634 0.1347 0.0143 3 FE 2py 0.2569 -0.2199 0.0425 -0.0197 -0.2783 -0.0241 0.2979 0.3841 -0.2937 -0.0278 4 FE 2py -2.1274 1.4346 0.7927 -0.0272 0.0067 0.0776 -0.3290 -1.3087 0.4089 0.4705 5 FE 2py 0.1363 0.1372 -0.1261 -0.0482 -0.1005 0.0903 -0.5168 -1.0891 -0.7612 -0.7969 6 FE 3d2- -0.0815 -0.0194 0.1455 -0.0076 -0.0410 0.0123 -0.0158 -0.1422 -0.1094 -0.0108 7 FE 3d2- 0.5594 -0.0210 -0.6808 0.0428 0.2742 -0.0517 -0.0531 0.6493 0.6082 0.0724 8 FE 3d2- -0.3520 -0.9064 1.7072 -0.1032 -0.5772 0.1447 0.8015 -2.1095 -3.5342 -0.3948 9 FE 3d1- -0.3341 0.0201 0.0247 -0.0047 -0.0647 -0.0074 0.0912 0.0708 0.0316 -0.0367 10 FE 3d1- 1.5557 -0.2605 -0.2995 0.0426 0.4911 0.0264 -0.4440 -0.2839 -0.0778 0.2005 11 FE 3d1- -0.7629 -0.9426 -0.9467 -0.0710 -1.0469 -0.1088 -0.1412 2.4189 0.4925 0.0073 12 FE 4f3- -0.0122 0.0072 -0.0025 0.0066 0.0001 -0.0569 -0.0028 -0.0065 0.0006 -0.0012 13 FE 4f2- -0.2614 0.1772 0.0237 -0.0007 0.0092 -0.0003 0.0030 -0.0758 0.0199 -0.0176 14 FE 4f1- -0.2383 0.1135 0.1184 -0.0022 -0.0260 0.0014 0.0222 -0.0163 0.0255 0.0260 15 H2 1s -0.7463 -0.8815 -0.2511 -0.0192 -0.0753 0.0175 -0.0028 -0.1982 -0.6352 -0.6023 16 H2 1s 0.1131 2.1776 1.3478 -0.1453 -1.7487 -0.0578 0.9725 1.1092 0.4633 2.5550 17 O1 2py -0.0257 -0.1078 0.2708 0.1850 0.0912 -0.1892 0.2325 -0.0618 0.1106 -0.0337 18 O1 2py 0.1289 0.1728 -0.7674 -0.4528 -0.2638 0.5047 -0.6841 0.3522 -0.2378 0.1510 19 O1 2py 0.3127 -0.3761 -0.2588 0.8540 0.1361 -1.4213 0.6794 1.5676 1.9253 0.1563 20 O23 1s -1.4942 0.6772 0.2541 0.1036 1.1100 0.0243 -0.1805 -1.0583 1.1283 -0.0348 21 O23 1s -2.5171 1.4419 0.3257 0.2398 2.6436 0.0698 -0.6004 -2.6202 2.5883 -0.4411 22 O23 2px 0.2048 -0.1653 -0.3993 0.2975 0.0910 -0.3025 -0.3470 0.0013 -0.0194 0.0613 23 O23 2px -1.0342 0.6003 1.3031 -0.7436 -0.3740 0.8318 1.1119 -0.2932 -0.0826 -0.1786 24 O23 2px -0.5023 0.0330 0.7037 1.2437 -0.7843 -2.1021 -0.3320 -1.1420 -1.8533 1.4171 25 O23 2py 0.3020 -0.4943 -0.1554 -0.1185 0.4794 0.1750 -0.0702 -0.0449 0.2002 0.0388 26 O23 2py -1.5296 1.3668 0.7413 0.2499 -1.5200 -0.4672 0.3837 -0.0100 -0.6536 -0.0078 27 O23 2py -0.2612 -0.6511 0.6382 -0.7686 -0.3835 1.1542 1.2167 1.6663 0.7318 2.7717 28 N1 1s 0.0552 0.0023 -0.0408 0.0022 0.0174 -0.0014 0.0103 0.0157 -0.1220 1.0679 29 N1 2px -0.0308 -0.2900 0.4431 0.7851 -0.3998 0.7297 -0.5805 -0.0007 0.1755 -0.4695 30 N1 2px -0.2233 0.2860 -0.3162 0.4896 -0.0657 0.7829 -0.8685 0.8257 1.2653 0.9510 31 N1 2py -0.1639 -0.0366 0.3077 -0.4273 0.4094 -0.4145 -0.2015 0.5116 -0.6219 -0.1070 32 N1 2py 0.1130 0.4218 0.1011 -0.1796 0.8688 -0.4831 -0.3207 0.2588 0.1369 0.4862 33 N1 2pz -0.0469 -0.1943 -0.5598 -0.0762 -0.6152 0.0027 0.6908 -0.5775 0.2582 0.7643 34 N1 2pz 0.0732 0.3563 -0.0935 0.0123 0.2258 0.0049 0.8150 -1.0808 0.3291 -0.8152 35 N2 2py -0.0587 0.2381 -0.2536 0.5381 0.4173 0.3494 0.4425 0.2849 -0.4598 0.3486 36 N2 2py 0.2426 -0.0290 0.2963 0.3250 0.4303 0.4634 0.6436 -0.5306 -1.0139 -0.5750 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0739 -0.0025 0.0613 0.1046 1.7322 0.3094 2 FE 2py -0.0207 0.0001 0.0101 0.0199 1.1800 0.2248 3 FE 2py 0.1134 -0.0039 0.0604 0.0998 -0.6825 -0.1505 4 FE 2py -0.4414 -0.0194 0.4099 -0.5824 0.0120 1.4609 5 FE 2py -0.2549 0.0191 -0.3351 -0.2925 0.7458 -3.7441 6 FE 3d2- -0.0370 -0.0005 -0.0008 0.0022 -0.0007 0.0013 7 FE 3d2- 0.1975 0.0054 -0.0468 -0.0288 0.0267 -0.0177 8 FE 3d2- 0.0785 -0.0800 1.2759 1.0490 -0.4250 1.0095 9 FE 3d1- -0.0142 -0.0002 0.0056 -0.0040 -0.0045 -0.0068 10 FE 3d1- 0.1140 0.0033 -0.0613 0.0433 0.0501 0.0193 11 FE 3d1- -0.6479 -0.0052 0.1110 0.1493 -0.1123 0.4243 12 FE 4f3- 0.0004 0.0370 0.0008 -0.0006 -0.0012 -0.0007 13 FE 4f2- 0.0172 0.0008 -0.0120 -0.0039 -0.0005 0.0073 14 FE 4f1- -0.0179 -0.0001 0.0006 0.0028 -0.0033 0.0038 15 H2 1s -0.3322 0.0286 -0.6352 0.2451 -0.0296 -0.0590 16 H2 1s 1.3634 -0.1720 3.6206 -1.1612 -0.4916 1.4895 17 O1 2py 0.0093 -0.0082 -0.0168 -0.0117 -0.0047 0.0280 18 O1 2py -0.0816 -0.0169 0.0484 0.0626 0.0280 -0.1979 19 O1 2py 0.2908 0.4162 -0.2453 -0.4900 -0.1721 0.9889 20 O23 1s -0.0177 0.0246 -0.4224 -0.3363 0.1190 -0.2267 21 O23 1s -0.2123 0.0947 -1.7267 -0.8809 0.5038 -0.8442 22 O23 2px -0.0024 -0.0141 0.0006 0.0169 0.0329 -0.0282 23 O23 2px 0.0645 -0.0379 0.1517 -0.1598 -0.1317 0.2639 24 O23 2px 0.4209 0.5665 2.4354 0.1359 -0.4501 1.5421 25 O23 2py 0.0137 0.0106 -0.0316 0.0056 0.0475 0.0078 26 O23 2py -0.0503 -0.0036 0.3684 -0.1499 -0.1724 0.0597 27 O23 2py 1.3146 -0.5734 3.5970 -0.7570 -1.1221 4.6509 28 N1 1s 1.3448 0.0675 -1.1912 -0.1348 0.0206 -0.2713 29 N1 2px 0.6751 1.0084 0.0676 0.1220 -0.0326 0.0496 30 N1 2px -0.9457 -1.7560 -0.3485 -0.4970 0.1586 -0.0239 31 N1 2py 0.1885 -0.5710 -0.1898 -0.7747 0.0753 -0.1031 32 N1 2py -0.0654 1.0120 0.1778 1.6953 -0.3235 1.1256 33 N1 2pz -0.4258 0.0063 -0.1872 0.7365 0.0347 -0.2122 34 N1 2pz 0.9407 -0.0109 0.3282 -1.5391 -0.1575 1.2119 35 N2 2py -0.4962 0.5878 -0.0662 -0.4863 0.0649 -0.0925 36 N2 2py 0.7960 -1.0465 0.2343 1.2647 -0.2968 0.5804 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9968 1.9904 1.9894 1.9869 1.9856 1.9746 1.9728 1.1864 1.0054 0.8341 1 FE 1s -0.5923 -0.0303 -0.0762 0.0303 -0.1335 0.0041 -0.0988 -0.0004 0.0005 0.0071 2 FE 1s -1.0461 -0.0560 -0.1428 0.0581 -0.2591 0.0084 -0.1984 -0.0014 0.0011 0.0125 3 FE 1s -0.6843 -0.0457 -0.1169 0.0459 -0.2045 0.0076 -0.1717 0.0000 0.0016 0.0312 4 FE 1s -0.0333 -0.0356 -0.0921 0.0319 -0.1173 -0.0277 0.5302 0.0048 -0.0085 -0.1667 5 FE 1s -0.0388 0.1746 0.4486 -0.1540 0.6281 0.0364 -0.9033 -0.0068 0.0026 0.0859 6 FE 1s 0.0170 -0.0183 -0.0530 0.0224 -0.1081 -0.0019 0.0153 0.0000 -0.0004 -0.0078 7 FE 2px 0.0002 -0.1168 0.0442 -0.0893 -0.0202 -0.0375 -0.0014 0.0027 -0.0009 0.0000 8 FE 2px 0.0014 -0.7712 0.2909 -0.5969 -0.1347 -0.2570 -0.0097 0.0196 -0.0066 0.0001 9 FE 2px 0.0007 -0.3974 0.1473 -0.3347 -0.0732 -0.1117 -0.0043 -0.0084 -0.0028 0.0001 10 FE 2px -0.0003 -0.0111 0.0028 -0.0342 -0.0066 0.2118 0.0121 -0.0949 0.0142 -0.0003 11 FE 2px 0.0015 -0.1980 0.1240 0.3668 0.0512 0.0058 -0.0009 0.1048 -0.0043 0.0000 12 FE 2pz -0.0026 0.0572 0.1176 0.0032 -0.0866 -0.0023 0.0243 0.0000 0.0000 0.0004 13 FE 2pz -0.0167 0.3787 0.7769 0.0225 -0.5792 -0.0156 0.1667 -0.0001 -0.0002 0.0026 14 FE 2pz -0.0012 0.1900 0.3818 0.0236 -0.3575 -0.0084 0.0994 0.0000 -0.0004 -0.0068 15 FE 2pz -0.0676 0.1093 0.3063 -0.1190 0.5510 0.0214 -0.3700 -0.0020 0.0069 0.1492 16 FE 2pz -0.0406 0.0258 0.0802 -0.0368 0.1902 -0.0016 0.0924 0.0011 0.0005 0.0075 17 FE 3d0 0.0013 0.0069 0.0161 -0.0048 0.0119 0.0070 -0.1086 0.0021 -0.0468 -1.2701 18 FE 3d0 0.0021 0.0021 0.0029 0.0012 -0.0122 0.0022 -0.0397 0.0008 -0.0128 -0.3712 19 FE 3d0 0.0563 -0.0898 -0.2492 0.0969 -0.4448 -0.0151 0.2678 0.0016 -0.0025 -0.0700 20 FE 3d1+ -0.0001 -0.0363 0.0234 0.0868 0.0126 -0.0985 -0.0048 -1.0776 -0.6649 0.0218 21 FE 3d1+ 0.0014 -0.0472 0.0308 0.0973 0.0157 -0.0570 -0.0015 -0.2969 -0.1939 0.0070 22 FE 3d1+ 0.0013 -0.1898 0.1195 0.3647 0.0507 -0.0800 -0.0060 0.2083 0.0010 0.0003 23 FE 3d2+ 0.0001 0.0191 -0.0138 -0.0649 -0.0104 0.1303 0.0049 0.6683 -1.0672 0.0400 24 FE 3d2+ -0.0010 0.0283 -0.0196 -0.0695 -0.0119 0.0705 0.0021 0.1729 -0.2956 0.0122 25 FE 3d2+ 0.0002 -0.0209 0.0122 0.0284 0.0033 0.0563 0.0031 -0.0223 0.0198 -0.0002 26 FE 4f0 0.0002 -0.0008 -0.0007 0.0013 -0.0001 -0.0003 0.0037 0.0002 0.0000 -0.0009 27 FE 4f1+ 0.0001 -0.0014 0.0019 -0.0008 -0.0018 -0.0014 0.0002 0.0001 -0.0002 0.0000 28 FE 4f2+ -0.0001 0.0019 0.0001 -0.0004 0.0005 -0.0026 -0.0002 0.0008 -0.0005 0.0002 29 FE 4f3+ 0.0000 -0.0008 -0.0017 0.0000 0.0003 -0.0001 0.0033 0.0000 0.0000 -0.0007 30 O1 2pz -0.0195 -0.0585 -0.0020 -0.0421 0.0105 0.4417 0.3419 -0.1049 0.0409 -0.0550 31 O1 2pz -0.0151 -0.0656 0.0092 -0.0045 0.0133 0.3627 0.2793 -0.0998 0.0378 -0.0442 32 O1 2pz 0.0333 0.0241 -0.2189 -0.1133 -0.2999 0.0504 0.2159 -0.0762 -0.0009 -0.0384 33 O23 2pz -0.0383 0.0278 -0.0652 0.0397 0.0547 -0.4900 0.6141 0.1065 -0.0476 -0.1063 34 O23 2pz -0.0304 0.0403 -0.0644 0.0017 0.0406 -0.4019 0.5007 0.1004 -0.0428 -0.0844 35 O23 2pz 0.0688 -0.2057 -0.2746 0.2967 -0.5243 -0.0797 0.4177 0.0789 -0.0030 -0.0762 36 N1 1s -0.0215 -0.0263 0.1042 0.0676 0.1378 -0.0022 -0.0272 0.0214 -0.0008 0.0078 37 N1 2px 0.0471 0.0606 -0.2498 -0.1635 -0.3404 0.0144 0.0710 -0.0638 -0.0062 -0.0162 38 N1 2px 0.0460 0.1786 -0.3246 -0.3691 -0.3683 -0.0283 0.0925 -0.1562 0.0061 -0.0249 39 N1 2py 0.0816 0.1166 -0.4392 -0.2970 -0.5909 -0.0013 0.1213 -0.1043 0.0118 -0.0291 40 N1 2py 0.0809 0.0957 -0.4302 -0.2662 -0.5868 0.0237 0.1632 -0.1386 0.0071 -0.0427 41 N1 2pz 0.0658 0.0981 -0.3531 -0.2461 -0.4745 0.0012 0.0853 -0.0865 -0.0006 -0.0351 42 N1 2pz 0.0745 0.1195 -0.4147 -0.3034 -0.5407 0.0173 0.1462 -0.1540 0.0054 -0.0271 43 N2 1s -0.0113 0.0656 0.0032 -0.1085 0.0492 0.0044 -0.0132 -0.0214 0.0012 0.0040 44 N2 2px -0.0500 0.3192 0.0122 -0.5398 0.2424 0.0175 -0.0684 -0.1225 0.0089 0.0167 45 N2 2px -0.0499 0.3636 -0.0125 -0.6187 0.2326 0.0214 -0.0908 -0.1995 0.0117 0.0247 46 N2 2pz 0.0350 -0.2275 -0.0039 0.3850 -0.1667 -0.0083 0.0417 0.0867 -0.0011 -0.0179 47 N2 2pz 0.0398 -0.2718 -0.0005 0.4631 -0.1857 -0.0280 0.0699 0.1546 -0.0070 -0.0133 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0227 0.0174 0.0104 0.0095 0.0067 0.0050 0.0049 0.0038 0.0036 0.0034 1 FE 1s 0.2134 -0.0004 0.0136 -0.1425 0.0041 0.3638 0.1205 -0.1201 -0.0160 0.1113 2 FE 1s 0.5843 -0.0015 0.0475 -0.4373 0.0142 1.2780 0.4263 -0.4877 -0.0501 0.4076 3 FE 1s 0.1614 0.0015 -0.0167 -0.0168 -0.0035 -0.4197 -0.1499 0.3885 -0.0179 -0.1308 4 FE 1s -1.9961 -0.0052 -0.1242 1.6772 -0.0583 -3.7401 -1.1948 0.5198 0.5001 -1.9860 5 FE 1s 3.5593 -0.0009 0.1669 -5.2068 -0.1299 -4.2185 -1.3309 -3.3521 -1.2571 6.0296 6 FE 1s 0.0629 -0.0003 0.0000 -0.2271 -0.0163 -0.5708 -0.1806 -0.1834 -0.0151 0.1121 7 FE 2px 0.0001 -0.0450 -0.0143 0.0001 0.0499 0.0350 -0.1099 0.0033 0.0478 0.0134 8 FE 2px 0.0011 -0.3737 -0.1227 0.0019 0.4639 0.3380 -1.0666 0.0345 0.4926 0.1399 9 FE 2px -0.0011 0.1214 0.0800 -0.0061 -0.3611 -0.3223 1.0136 -0.0432 -0.5428 -0.1578 10 FE 2px -0.0014 0.9707 0.6203 0.0311 -0.9054 -0.4429 1.3485 -0.0491 -1.2519 -0.2783 11 FE 2px -0.0021 -0.0289 -0.3080 -0.0077 -0.2520 -0.1618 0.5361 0.0251 0.3095 0.0899 12 FE 2pz -0.0032 0.0003 0.0018 -0.0819 -0.0034 -0.0912 -0.0285 -0.0569 0.0030 0.0174 13 FE 2pz -0.0302 0.0028 0.0157 -0.7165 -0.0316 -0.8822 -0.2749 -0.5840 0.0295 0.1858 14 FE 2pz -0.0464 -0.0033 -0.0116 0.4961 0.0273 0.7903 0.2431 0.5359 -0.0198 -0.2254 15 FE 2pz 0.5291 0.0028 0.0006 1.3460 0.0826 3.1668 1.0207 1.3711 0.1853 -1.1697 16 FE 2pz -0.6108 0.0003 -0.0295 1.1636 0.0421 1.3849 0.4375 0.8115 0.1931 -0.9970 17 FE 3d0 -0.1416 0.0004 0.0119 -0.3474 0.0070 0.0884 0.0266 0.7182 -0.0891 0.1533 18 FE 3d0 0.0608 -0.0005 -0.0215 0.5383 -0.0191 -0.3384 -0.1056 -1.8078 0.2238 -0.3792 19 FE 3d0 -0.6188 -0.0004 -0.0261 0.3256 -0.0268 -0.9280 -0.2961 -0.0874 0.0632 -0.2402 20 FE 3d1+ -0.0029 -0.0182 -0.6394 -0.0138 -0.5186 0.0548 -0.1147 -0.0064 -0.1310 -0.0220 21 FE 3d1+ 0.0069 0.0681 1.4748 0.0338 1.0669 -0.0302 -0.0328 0.0076 0.2393 0.0330 22 FE 3d1+ -0.0012 -0.3945 -0.5530 -0.0253 0.3197 0.0375 -0.1231 0.0057 0.2545 0.0774 23 FE 3d2+ 0.0018 -0.1396 0.4991 0.0214 -0.5621 0.0916 -0.2698 0.0145 0.1146 0.0253 24 FE 3d2+ -0.0036 0.0844 -1.1010 -0.0425 0.9431 -0.2390 0.7349 -0.0256 -0.2107 -0.0439 25 FE 3d2+ 0.0017 0.2118 0.0482 -0.0044 0.0427 -0.0475 0.1366 0.0012 -0.0626 -0.0051 26 FE 4f0 -0.0061 0.0002 0.0013 -0.0022 -0.0016 -0.0101 -0.0033 -0.1377 0.0245 -0.0406 27 FE 4f1+ 0.0000 -0.0066 -0.0025 0.0047 0.0058 -0.0037 0.0429 0.0101 0.0090 -0.0014 28 FE 4f2+ 0.0004 -0.0029 0.0054 0.0055 -0.0008 0.0008 0.0095 0.0263 -0.0256 0.0022 29 FE 4f3+ -0.0043 0.0017 0.0013 -0.0092 -0.0025 0.0272 0.0164 -0.0718 0.0119 -0.0266 30 O1 2pz 0.4435 -0.6898 0.1115 0.1895 -0.0049 -0.2868 0.2319 0.1968 -0.0488 0.0156 31 O1 2pz -0.1475 0.3951 0.1561 -0.2052 0.1137 0.6364 -0.4766 -0.3450 0.2154 0.0314 32 O1 2pz -0.5379 0.1450 0.1495 0.3570 0.2454 0.6003 -0.6131 0.1087 0.3686 -0.5602 33 O23 2pz 0.8894 0.6885 -0.1432 0.3684 0.0038 -0.2871 -0.4125 0.3923 -0.0031 0.0568 34 O23 2pz -0.3046 -0.3964 -0.1125 -0.4179 -0.1061 0.6923 0.9033 -0.7047 -0.1513 -0.0660 35 O23 2pz -1.0804 -0.1426 -0.1835 0.6952 -0.2269 0.4918 0.9513 0.1862 0.0370 -1.2376 36 N1 1s 0.0877 -0.0313 -0.0022 -0.1563 0.0322 0.0047 -0.0922 -0.0069 -0.1253 -0.3175 37 N1 2px -0.1909 0.1114 0.0617 0.2794 0.0149 -0.0426 0.1753 0.0460 0.2156 0.4827 38 N1 2px -0.2319 0.0170 0.4447 0.2959 0.0109 0.0402 -0.1603 0.1999 -0.3246 -1.0800 39 N1 2py -0.3306 0.0982 0.0893 0.4856 -0.1590 -0.0486 0.2362 0.0786 0.3539 0.8311 40 N1 2py -0.4014 0.1744 0.4514 0.4980 0.1058 0.0561 -0.2332 0.3489 -0.5063 -1.8360 41 N1 2pz -0.2433 0.0892 0.0702 0.4735 -0.0482 -0.0707 0.2248 -0.0616 0.2942 0.6894 42 N1 2pz -0.3186 0.1681 0.5041 0.2471 0.0014 0.1872 -0.0941 0.1953 -0.4712 -1.5571 43 N2 1s 0.0433 0.0307 0.0044 -0.0762 -0.0363 -0.0336 0.0809 0.0186 0.2224 -0.0868 44 N2 2px 0.1889 0.1383 0.1167 -0.2669 -0.1446 -0.0894 0.2766 0.0306 0.7187 -0.2545 45 N2 2px 0.2378 0.1627 0.6627 -0.2699 0.0946 0.0596 -0.2778 -0.3123 -1.2469 0.6789 46 N2 2pz -0.1203 -0.0875 -0.0790 0.2288 0.0565 0.0632 -0.2206 -0.0824 -0.5001 0.1863 47 N2 2pz -0.1631 -0.1695 -0.5275 0.1031 0.0063 0.0538 0.1650 0.1810 0.9460 -0.4821 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0005 0.0005 1 FE 1s -0.0481 -0.1716 0.3066 0.0362 -0.2941 -0.0314 0.6919 0.0040 0.0252 0.0066 2 FE 1s -0.2056 -0.7356 1.3113 0.1467 -1.3158 -0.1385 3.4771 0.0217 0.1132 0.0325 3 FE 1s 0.1834 0.6455 -1.1269 -0.0908 1.3214 0.1335 -4.3909 -0.0288 0.0232 -0.0231 4 FE 1s 0.0703 0.1735 -0.2541 -0.1623 -0.9785 -0.0667 7.6853 0.0679 0.9624 0.1606 5 FE 1s 0.6958 2.9856 -5.8310 -1.3872 2.0238 0.3422 9.7834 0.0798 -1.6730 -0.1106 6 FE 1s 0.0791 0.2628 -0.4474 -0.0890 0.0624 0.0181 1.1488 0.0201 0.7708 0.1014 7 FE 2px -0.0201 0.0114 -0.0045 0.0093 0.0005 -0.0881 -0.0007 0.0095 0.0003 -0.0024 8 FE 2px -0.2006 0.1218 -0.0633 0.1136 0.0080 -1.1421 -0.0028 0.1251 0.0236 -0.1415 9 FE 2px 0.3012 -0.1861 0.0892 -0.1600 -0.0119 1.6596 0.0031 -0.3330 -0.0406 0.2597 10 FE 2px -0.7936 0.5254 -0.1211 0.3032 0.0158 -3.4159 0.0021 2.8754 0.1432 -1.0478 11 FE 2px -0.0421 0.0654 -0.0039 -0.0139 0.0149 -0.4470 0.0242 -0.0533 0.0894 -0.4359 12 FE 2pz -0.0115 -0.0427 0.0777 0.0181 -0.0292 -0.0052 -0.0355 0.0001 0.0006 -0.0001 13 FE 2pz -0.1442 -0.5167 0.9102 0.2135 -0.3652 -0.0592 -0.5910 -0.0029 -0.0500 -0.0113 14 FE 2pz 0.1829 0.7098 -1.2995 -0.3186 0.5099 0.0795 1.1258 0.0076 0.0218 0.0122 15 FE 2pz -0.3442 -1.7083 3.5744 1.0084 -0.9339 -0.1736 -7.2664 -0.0641 0.7821 0.0287 16 FE 2pz -0.1994 -0.8045 1.5255 0.3609 -0.3972 -0.0716 -3.0850 -0.0332 -0.4957 -0.0897 17 FE 3d0 0.0394 -0.0087 0.1468 0.0668 -0.1171 -0.0047 -0.2037 -0.0006 0.1983 0.0210 18 FE 3d0 -0.0948 0.1029 -0.5835 -0.2458 0.3590 0.0204 1.0631 0.0035 -0.8140 -0.0862 19 FE 3d0 0.1420 0.3954 -0.5950 -0.1130 -0.1144 0.0147 1.5680 0.0359 2.5203 0.3201 20 FE 3d1+ -0.0185 0.0040 -0.0108 0.0199 -0.0035 -0.1353 -0.0029 0.0373 -0.0231 0.1785 21 FE 3d1+ 0.0990 -0.0459 0.0403 -0.0708 0.0061 0.6023 0.0150 -0.2371 0.0940 -0.7084 22 FE 3d1+ 0.3292 -0.1994 -0.0339 -0.0784 0.0040 0.2094 -0.0215 -2.5692 -0.3724 3.4388 23 FE 3d2+ 0.0209 -0.0206 -0.0032 0.0000 -0.0011 0.1193 0.0013 0.0128 -0.0165 0.1710 24 FE 3d2+ -0.0816 0.0758 0.0038 0.0069 0.0062 -0.4636 -0.0074 0.0332 0.0564 -0.6412 25 FE 3d2+ -0.0853 0.0301 -0.0248 0.0566 -0.0127 -0.1072 -0.0011 0.8952 -0.2418 2.5077 26 FE 4f0 0.4027 0.6440 -0.2613 0.1073 -1.1309 0.0170 -0.2024 -0.0025 -0.0602 -0.0095 27 FE 4f1+ 0.5480 -0.9314 -0.6356 0.6224 -0.1309 -0.1119 -0.0064 0.0745 0.0023 -0.0466 28 FE 4f2+ -1.0729 0.0953 -0.3316 0.7774 -0.1761 0.2550 -0.0042 -0.1538 0.0000 -0.0118 29 FE 4f3+ 0.5299 0.5690 0.4518 0.9571 0.4922 0.0307 0.1198 -0.0075 -0.0915 -0.0113 30 O1 2pz -0.0492 0.0107 0.0727 0.0315 -0.0541 -0.1282 -0.0041 0.3190 -0.2083 0.0240 31 O1 2pz 0.2015 -0.0945 -0.0675 -0.0772 0.1297 0.6293 -0.3557 -1.1092 0.5963 0.0050 32 O1 2pz -0.0115 -0.2318 0.2744 0.0179 -0.1378 0.8651 -0.6924 0.4696 0.2541 -0.6829 33 O23 2pz 0.0602 -0.0875 0.1445 0.0239 -0.1103 0.1179 0.0130 -0.3244 -0.3709 -0.0889 34 O23 2pz -0.2144 0.1979 -0.1855 0.0614 0.2577 -0.6057 -0.7716 1.1143 1.0858 0.1774 35 O23 2pz -0.1479 -0.2467 0.4673 0.0464 -0.2246 -0.9362 -1.3049 -0.4812 0.4845 0.7787 36 N1 1s 0.0011 0.0087 -0.0319 -0.0132 0.0064 0.0277 0.0624 -0.0034 0.0044 0.0116 37 N1 2px -0.0305 -0.0141 0.0786 0.0349 -0.0497 -0.1522 -0.0195 0.6094 -0.3250 0.3965 38 N1 2px -0.0606 -0.1508 0.3483 0.0821 -0.2121 0.0343 0.0209 0.6680 0.5291 -0.9593 39 N1 2py -0.0121 -0.0484 0.1429 0.0361 -0.0847 -0.1146 -0.0236 -0.3480 -0.4206 -0.5415 40 N1 2py -0.0926 -0.2653 0.5686 0.1504 -0.3728 -0.2393 0.0089 0.2111 0.6357 0.8271 41 N1 2pz -0.0191 -0.0594 0.1457 0.0419 -0.0680 -0.1103 -0.1219 -0.3380 0.4928 0.4217 42 N1 2pz -0.1791 -0.2468 0.4495 0.1088 -0.1845 -0.3179 -0.0865 0.3619 -0.2307 -0.5026 43 N2 1s -0.0032 0.0103 -0.0218 -0.0069 0.0056 -0.0328 0.0301 0.0024 0.0049 -0.0084 44 N2 2px -0.0256 0.0600 -0.1006 -0.0183 0.0598 -0.1759 0.0110 0.0140 0.2959 -0.1763 45 N2 2px 0.0038 0.1773 -0.3305 -0.0526 0.2031 -0.0931 -0.0094 0.5172 -0.4245 0.0860 46 N2 2pz 0.0053 -0.0489 0.0862 0.0214 -0.0420 0.1058 -0.0604 0.3494 0.3039 -0.3336 47 N2 2pz 0.0295 -0.1831 0.2398 -0.0103 -0.0846 0.2459 -0.0442 -0.3686 -0.1807 0.4501 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0121 0.0015 0.0857 -0.0045 -0.1290 -0.0017 0.0002 -0.0144 0.0001 -0.0069 2 FE 1s -0.0666 0.0097 0.5569 -0.0305 -0.9591 0.0256 -0.0122 0.2550 -0.0033 0.0512 3 FE 1s 0.0872 -0.0228 -1.0204 0.0438 1.4445 0.0954 0.0191 -0.4911 0.0064 -0.1213 4 FE 1s -0.1933 0.0207 1.7751 -0.1117 -4.2080 -1.8692 -0.0302 1.5146 0.0262 -1.0276 5 FE 1s 0.4690 -0.0200 -6.5978 1.0557 36.9196 -1.6972 0.4584 -12.5469 -0.0574 3.6159 6 FE 1s -0.0060 0.0051 0.1167 0.0530 1.5425 -1.5855 0.0451 -0.5758 -0.0039 0.5095 7 FE 2px -0.0110 -0.0005 -0.0009 -0.0169 0.0003 0.0004 -0.0177 0.0001 0.0546 0.0021 8 FE 2px 0.3653 -0.0865 0.0060 0.2010 -0.0102 0.0038 0.0238 0.0008 0.0059 -0.0014 9 FE 2px -0.6855 0.2191 -0.0145 -0.4685 0.0211 -0.0079 -0.0920 -0.0018 0.0562 0.0065 10 FE 2px 3.0857 -1.3739 0.0850 2.7808 -0.1144 0.0484 0.9526 0.0167 -0.3417 -0.0373 11 FE 2px 1.7394 0.1490 0.0279 0.9462 -0.0236 -0.0173 -0.7306 -0.0254 -0.7014 -0.0168 12 FE 2pz 0.0010 0.0000 0.0053 0.0016 0.0416 -0.0614 0.0036 -0.0219 -0.0017 0.0916 13 FE 2pz 0.0059 -0.0059 -0.1235 -0.0050 -0.1932 0.1669 -0.0007 -0.0190 -0.0003 0.0166 14 FE 2pz -0.0108 0.0140 0.3370 0.0121 0.4090 -0.4621 0.0061 0.0308 -0.0019 0.0789 15 FE 2pz 0.0748 -0.1081 -3.1464 -0.0727 -1.5903 5.5897 -0.0845 -0.2791 -0.0233 0.4992 16 FE 2pz -0.0789 -0.0147 0.7390 -0.2539 -8.3441 2.7896 -0.1247 2.5385 0.0197 -1.2555 17 FE 3d0 -0.0019 -0.0027 -0.0226 -0.0016 -0.0567 -0.0936 0.0009 -0.0172 0.0005 -0.0097 18 FE 3d0 0.0038 0.0169 0.2715 0.0082 0.3548 0.4140 -0.0038 0.0678 -0.0044 0.1251 19 FE 3d0 -0.1219 -0.0228 0.9495 -0.0928 -4.9600 -7.5330 0.0566 1.5266 0.1248 -3.8812 20 FE 3d1+ -0.0790 0.0302 -0.0022 0.0552 -0.0002 0.0007 -0.0248 -0.0006 -0.0089 -0.0005 21 FE 3d1+ 0.4078 -0.1220 0.0094 -0.3801 0.0043 -0.0026 0.1202 0.0026 0.1269 0.0055 22 FE 3d1+ -1.6182 3.6338 -0.1384 0.6030 -0.0165 0.0036 -1.0847 -0.0128 -1.8166 -0.0385 23 FE 3d2+ 0.1083 0.0838 -0.0012 0.0691 -0.0039 0.0022 0.0188 0.0007 0.0014 0.0001 24 FE 3d2+ -0.4940 -0.4523 0.0080 -0.3412 0.0195 -0.0096 -0.0956 -0.0033 0.0315 0.0000 25 FE 3d2+ 1.3170 2.2035 -0.0488 3.7028 -0.1305 0.0449 0.4154 0.0109 -2.5469 -0.0773 26 FE 4f0 0.0033 0.0014 0.0220 -0.0012 -0.0012 0.0455 0.0004 -0.0034 0.0007 0.0058 27 FE 4f1+ 0.0089 -0.0320 0.0009 0.0236 0.0002 0.0006 0.0159 -0.0002 -0.0172 -0.0005 28 FE 4f2+ 0.0187 0.0575 0.0005 -0.0575 0.0019 -0.0022 -0.0185 -0.0001 -0.0119 0.0008 29 FE 4f3+ -0.0008 0.0046 0.0632 -0.0003 0.0063 -0.0226 -0.0001 0.0010 -0.0010 -0.0143 30 O1 2pz -0.2009 -0.1446 0.2027 0.1596 -0.0677 -0.0413 0.0250 0.0210 -0.0365 0.0215 31 O1 2pz 0.4700 0.5821 -0.7796 -0.7016 0.2951 0.1573 -0.1358 -0.1423 0.2098 -0.1814 32 O1 2pz -2.5138 -1.7379 1.7920 -1.3767 -4.1973 -2.5595 -0.0586 1.5140 0.6974 -0.7508 33 O23 2pz 0.2044 0.1673 0.3973 -0.1649 -0.1316 -0.0837 -0.0254 0.0410 0.0344 0.0484 34 O23 2pz -0.4569 -0.6651 -1.5149 0.7249 0.5579 0.3264 0.1433 -0.2792 -0.1910 -0.3997 35 O23 2pz 2.3337 1.8406 3.5125 1.0619 -8.6181 -5.0373 0.0069 3.0350 -0.6324 -1.5260 36 N1 1s -0.0518 0.0486 -0.0235 -0.0573 0.3873 -0.2225 1.1338 1.6076 0.0571 0.1088 37 N1 2px 0.2128 0.4431 -0.3700 -1.1331 0.0232 -0.0930 -0.1084 0.1005 -0.8657 0.2105 38 N1 2px 0.7225 -0.7305 -0.1095 -1.6483 -1.1109 -0.6144 0.4597 0.1931 2.6996 -0.7964 39 N1 2py -0.3140 0.3013 -0.6208 0.6228 -0.0260 -0.1339 0.1189 0.1831 0.7082 0.4557 40 N1 2py -0.1363 0.9275 -0.2656 1.5232 -2.0204 -1.0612 0.0343 0.3162 -2.0851 -1.6428 41 N1 2pz 0.0951 -0.5557 0.7695 -0.0290 0.4457 0.4243 0.2260 0.1960 -0.3190 -0.8307 42 N1 2pz 0.1792 -1.1232 1.2420 -0.2671 -0.2148 1.3985 -0.0486 0.0720 0.9125 2.9916 43 N2 1s 0.0586 -0.0463 -0.0053 0.0750 0.2005 -0.1292 -1.1681 0.7755 -0.0604 0.0444 44 N2 2px -0.2004 0.5140 0.3314 -0.0345 0.0083 0.0742 0.0558 -0.1053 0.2035 -0.2514 45 N2 2px 0.3005 0.4808 0.1225 0.5766 1.1087 0.6409 0.2597 -0.1711 -0.5381 0.9058 46 N2 2pz -0.1238 0.5919 0.3513 0.0342 0.2212 0.2022 -0.2243 0.0901 0.3591 -0.4159 47 N2 2pz -0.1946 1.1959 0.5624 0.2452 -0.1217 0.7047 -0.0109 0.0405 -1.0565 1.4865 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0018 0.0260 -0.0281 -0.0079 2.4325 -0.1666 0.1064 2 FE 1s -0.0019 0.0529 -0.0585 -0.0074 2.5222 -0.1941 0.1419 3 FE 1s 0.0050 -0.0805 0.0900 0.0051 -1.6149 0.1640 -0.1333 4 FE 1s 0.0186 0.2431 -0.2796 -0.0007 1.5871 0.4931 0.9001 5 FE 1s 0.0636 2.1550 -2.4102 -0.2370 -2.8631 -14.0220 -15.6419 6 FE 1s 0.0071 0.1976 -0.2263 -0.0100 0.3328 -0.7951 -10.0666 7 FE 2px 0.1902 1.3104 1.1501 0.2086 -0.0002 0.0004 -0.0004 8 FE 2px 0.0561 0.9076 0.7963 0.1533 0.0000 0.0004 -0.0004 9 FE 2px 0.1128 -0.5561 -0.4874 -0.1118 -0.0002 -0.0005 0.0004 10 FE 2px -0.9519 0.6757 0.5835 0.4261 0.0016 0.0007 0.0003 11 FE 2px -0.3947 -0.2377 -0.3429 5.9114 0.0173 -0.0172 0.0061 12 FE 2pz -0.0039 -1.1642 1.3218 0.0296 0.0176 0.0462 0.0126 13 FE 2pz -0.0035 -0.8034 0.9120 0.0219 -0.0019 0.0382 0.0117 14 FE 2pz 0.0032 0.4933 -0.5595 -0.0166 0.0465 -0.0414 -0.0173 15 FE 2pz -0.0484 -0.9141 1.0333 0.0580 -0.7370 0.1664 0.2399 16 FE 2pz -0.0153 -0.6154 0.6866 0.0733 0.5718 7.0782 8.6236 17 FE 3d0 0.0003 -0.0048 0.0054 0.0004 -0.0185 -0.0008 -0.0039 18 FE 3d0 -0.0027 0.0537 -0.0600 -0.0034 0.1094 0.0040 0.0179 19 FE 3d0 0.0985 0.1429 -0.1750 -0.0007 0.5519 -0.0465 0.3521 20 FE 3d1+ -0.0033 0.0030 0.0028 -0.0025 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0243 -0.0191 -0.0171 -0.0011 -0.0002 -0.0005 0.0001 22 FE 3d1+ 1.5405 -0.2384 -0.1730 -1.2849 -0.0035 0.0062 -0.0041 23 FE 3d2+ 0.0124 0.0011 0.0012 -0.0076 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0941 -0.0041 -0.0048 0.0372 0.0001 0.0001 0.0000 25 FE 3d2+ 0.3745 0.1219 0.0866 1.0717 0.0034 -0.0029 -0.0005 26 FE 4f0 0.0001 -0.0045 0.0055 0.0003 -0.0050 0.0021 0.0000 27 FE 4f1+ 0.0060 0.0043 0.0051 -0.0032 -0.0001 0.0002 0.0000 28 FE 4f2+ 0.0058 -0.0060 -0.0044 0.0118 0.0001 -0.0001 -0.0001 29 FE 4f3+ 0.0003 0.0031 -0.0026 0.0001 0.0037 0.0036 0.0024 30 O1 2pz -0.0414 0.0006 0.0075 -0.0051 0.0072 -0.0083 0.0009 31 O1 2pz 0.3042 -0.0964 -0.0529 0.0346 -0.0906 0.0639 -0.0038 32 O1 2pz -0.8957 -0.0939 0.1166 -1.4573 0.3191 0.1362 0.5597 33 O23 2pz 0.0397 -0.0106 0.0047 0.0047 0.0144 -0.0167 0.0018 34 O23 2pz -0.2920 0.0468 0.1049 -0.0284 -0.1807 0.1287 -0.0078 35 O23 2pz 0.9333 -0.1625 0.1665 1.4878 0.6489 0.2612 1.1230 36 N1 1s -0.1841 0.0296 -0.0481 0.3091 0.0609 0.2763 0.0444 37 N1 2px -0.7327 0.0597 0.0488 0.1153 0.0069 0.0362 -0.0239 38 N1 2px 1.4683 -0.2240 -0.0502 -0.6548 0.0754 -0.1860 0.1413 39 N1 2py -0.0598 -0.0019 -0.0045 0.0554 0.0104 0.0615 -0.0393 40 N1 2py 0.2518 -0.0165 0.2265 -0.3779 0.1366 -0.3184 0.2381 41 N1 2pz 0.4838 -0.0652 0.0135 0.0870 0.0061 0.1458 0.0530 42 N1 2pz -1.3222 0.2027 0.1298 -0.5552 0.0598 -1.0039 -0.4960 43 N2 1s 0.1784 0.0183 -0.0065 -0.3073 0.0301 0.1419 0.0200 44 N2 2px -0.4055 0.0267 0.0204 0.1074 -0.0054 -0.0353 0.0232 45 N2 2px 0.9031 0.0756 -0.0480 -0.6750 -0.0819 0.1858 -0.1399 46 N2 2pz -0.4643 0.0096 0.0458 -0.0805 0.0034 0.0744 0.0262 47 N2 2pz 1.2233 -0.1515 -0.1713 0.5420 0.0308 -0.5068 -0.2477 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9896 1.9853 1.9716 1.0274 0.9892 0.0174 0.0070 0.0066 0.0047 0.0035 1 FE 2py 0.1284 -0.0898 0.0301 -0.0009 -0.0021 0.0449 -0.0555 0.0180 -0.1102 -0.0564 2 FE 2py 0.8470 -0.6013 0.2071 -0.0067 -0.0155 0.3721 -0.5081 0.1703 -1.0771 -0.5842 3 FE 2py 0.4375 -0.3330 0.0808 0.0079 0.0061 -0.1186 0.3956 -0.1209 1.0330 0.6515 4 FE 2py 0.0242 0.0026 -0.2142 0.0442 0.0723 -0.9759 1.3147 -0.1977 1.2228 1.2252 5 FE 2py 0.2091 0.3809 0.0634 -0.0588 -0.0779 0.0207 -0.0485 -0.2810 0.6437 -0.3128 6 FE 3d2- 0.0112 0.0409 0.1121 -0.4056 1.2045 -0.1432 -0.6364 0.2968 0.3528 0.1269 7 FE 3d2- 0.0267 0.0617 0.0764 -0.1228 0.3041 0.0971 1.2538 -0.4270 -0.9503 -0.2348 8 FE 3d2- -0.0251 -0.0393 0.0495 0.0037 -0.0295 0.2133 -0.0521 -0.0625 -0.1251 -0.0670 9 FE 3d1- 0.0266 0.0654 0.1047 1.2044 0.4244 0.0063 -0.2807 -0.7593 0.0455 0.1397 10 FE 3d1- 0.0463 0.0930 0.0775 0.3211 0.0935 -0.0469 0.6685 1.6139 -0.4095 -0.2540 11 FE 3d1- 0.1957 0.3634 0.1485 -0.1256 -0.1450 0.3906 -0.5837 0.0179 -0.0542 -0.2756 12 FE 4f3- -0.0017 0.0019 -0.0001 -0.0001 -0.0002 0.0034 -0.0072 0.0016 -0.0169 -0.0119 13 FE 4f2- 0.0030 -0.0004 -0.0023 0.0001 0.0009 -0.0043 -0.0019 -0.0003 -0.0042 -0.0072 14 FE 4f1- 0.0000 0.0000 0.0009 0.0000 -0.0002 0.0090 -0.0029 0.0106 0.0151 -0.0120 15 O23 2pz -0.1315 -0.0538 0.7941 -0.0607 -0.1706 -1.1949 -0.2745 -0.1740 -0.4748 -0.0557 16 O23 2pz -0.1399 -0.0988 0.6416 -0.0565 -0.1584 0.6807 0.1062 -0.1044 1.1655 0.3426 17 O23 2pz 0.1496 0.2974 0.1564 -0.0795 -0.0914 0.2337 0.2668 -0.2420 1.3095 0.4196 18 N1 1s 0.0956 0.1692 0.0380 -0.0207 -0.0278 0.0547 -0.0572 0.0296 -0.1642 0.3418 19 N1 2px -0.2372 -0.4268 -0.0851 0.0536 0.0835 -0.0991 0.2122 -0.0563 0.2277 -0.5455 20 N1 2px -0.2151 -0.3904 -0.1044 0.0748 0.1029 -0.1673 0.3324 0.2967 -0.3822 0.8820 21 N1 2py -0.4027 -0.7281 -0.1601 0.1041 0.1392 -0.2255 0.3301 0.0027 0.4263 -0.9565 22 N1 2py -0.5042 -0.9054 -0.1818 0.1731 0.2340 -0.2052 0.7298 0.5485 -0.7206 1.5781 23 N1 2pz -0.3363 -0.6058 -0.1231 0.0895 0.1096 -0.1555 0.2410 0.0514 0.3788 -0.7683 24 N1 2pz -0.4002 -0.7253 -0.1768 0.1484 0.1939 -0.2782 0.7324 0.4070 -0.4919 1.3737 25 N2 2py 0.0039 0.0054 -0.0064 0.0056 -0.0027 -0.0270 -0.0181 0.0496 0.0165 -0.0061 26 N2 2py -0.0663 -0.1150 -0.0003 0.0217 0.0280 0.0430 0.0783 0.0157 -0.0301 0.0259 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0005 0.0004 0.0003 0.0002 1 FE 2py -0.0180 0.0178 0.0006 -0.0859 0.0094 0.0033 0.0002 0.0127 -0.0022 -0.0168 2 FE 2py -0.1855 0.2035 0.0021 -1.1258 0.1252 0.1238 -0.0036 -0.3557 -0.0618 0.2118 3 FE 2py 0.2787 -0.3015 -0.0091 1.6449 -0.3280 -0.2336 0.0048 0.6728 0.1693 -0.4890 4 FE 2py -0.7476 0.7662 0.1034 -3.4957 2.8319 1.0069 0.0016 -3.0407 -1.1398 2.8861 5 FE 2py -0.0379 0.0502 0.0495 -0.4779 -0.0525 0.3254 -0.0190 -1.7461 0.3076 0.9629 6 FE 3d2- -0.0192 0.0237 0.0107 -0.1443 -0.0327 0.1714 -0.0039 0.0973 -0.0838 -0.0708 7 FE 3d2- 0.0715 -0.0885 -0.0356 0.5200 0.0366 -0.6651 0.0134 -0.4357 0.4642 0.3425 8 FE 3d2- 0.0881 -0.0580 0.0193 0.1326 -1.0397 2.6199 -0.0878 0.9259 -2.2858 -3.6571 9 FE 3d1- -0.0285 0.0142 -0.0107 -0.1692 0.0278 -0.1764 0.0059 0.1010 0.0257 0.0471 10 FE 3d1- 0.1193 -0.0801 0.0247 0.6806 -0.2135 0.6900 -0.0260 -0.4895 -0.0960 -0.3525 11 FE 3d1- 0.2453 -0.3498 -0.0838 0.2387 -2.4237 -3.5486 0.0771 1.9800 3.4988 0.4406 12 FE 4f3- -0.8374 -0.8215 0.7868 0.0147 0.0069 0.0001 0.0492 0.0015 -0.0045 0.0003 13 FE 4f2- 1.1055 -0.6624 0.4878 -0.2713 0.1517 0.0013 0.0052 0.0189 -0.0601 0.0586 14 FE 4f1- -0.1161 -0.9054 -1.0672 -0.1308 0.0766 0.0545 -0.0008 -0.0138 -0.0316 0.0268 15 O23 2pz 0.0702 -0.0860 -0.0190 0.2139 -0.5409 0.0333 -0.0124 -0.3552 0.2877 -0.2818 16 O23 2pz -0.3073 0.3322 0.0411 -1.1151 1.8550 0.0347 0.0376 0.8320 -1.1016 1.2420 17 O23 2pz -0.1192 0.0767 0.0628 -1.6209 -0.6625 -1.5940 0.0061 -3.9282 3.3650 2.1843 18 N1 1s 0.0002 0.0006 -0.0007 0.0432 0.0022 -0.0115 0.0008 0.1264 0.0559 -0.1182 19 N1 2px -0.0049 0.0017 0.0097 -0.0915 -0.3604 0.4612 -0.9913 0.3374 0.3288 0.6155 20 N1 2px -0.0778 -0.0114 0.0340 -0.1857 0.2584 -0.7751 -0.9159 0.2576 0.9478 1.5481 21 N1 2py -0.0273 0.0342 0.0069 -0.2482 0.2156 0.1568 0.5661 0.2159 0.8016 -0.4486 22 N1 2py -0.0519 0.0860 -0.0158 -0.1574 0.9369 0.1685 0.5521 -0.5742 0.4012 0.2123 23 N1 2pz -0.0057 0.0045 0.0039 -0.1543 -0.5765 -0.6476 0.0072 -0.2403 -1.0014 -0.0371 24 N1 2pz -0.1490 0.1436 -0.0062 -0.4728 0.5936 0.8699 -0.0208 -0.4875 -2.0102 -0.3700 25 N2 2py -0.0118 0.0100 0.0010 -0.0455 0.4371 -0.3586 -0.5627 -0.1653 0.1169 -0.7438 26 N2 2py -0.0197 -0.0123 0.0255 0.0808 0.2618 0.7196 -0.5794 -0.4960 -0.6239 -1.2235 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0002 -0.0214 0.0516 -0.1939 1.7486 0.1569 2 FE 2py -0.0006 0.0255 0.0052 -0.0579 1.2119 0.1166 3 FE 2py 0.0015 -0.0991 0.0538 -0.1127 -0.7437 -0.0885 4 FE 2py -0.0089 0.9859 -0.3112 0.9492 0.9095 0.3922 5 FE 2py -0.0037 -0.5972 -0.7008 0.4083 -0.2286 5.9292 6 FE 3d2- 0.0001 -0.0190 -0.0004 0.0120 -0.0016 0.0078 7 FE 3d2- -0.0004 0.0998 -0.0338 -0.0929 0.0058 -0.0382 8 FE 3d2- 0.0169 -0.5241 2.5442 0.3391 -0.1813 -1.0673 9 FE 3d1- -0.0001 -0.0246 -0.0100 0.0035 0.0038 -0.0023 10 FE 3d1- 0.0006 0.1188 0.1321 -0.0282 -0.0251 -0.0018 11 FE 3d1- -0.0066 -1.0524 -1.8773 -1.4932 -0.3346 -1.2627 12 FE 4f3- -0.0429 0.0006 0.0016 0.0020 -0.0011 -0.0017 13 FE 4f2- -0.0005 0.0170 0.0121 0.0065 0.0073 -0.0120 14 FE 4f1- -0.0002 0.0167 -0.0175 -0.0042 0.0051 -0.0038 15 O23 2pz 0.0005 -0.0371 0.0602 -0.0717 -0.0085 0.0073 16 O23 2pz -0.0035 0.2296 -0.3405 0.5237 0.1823 -0.0573 17 O23 2pz -0.0083 0.1910 -1.1922 -1.5559 0.0626 2.5274 18 N1 1s -0.0018 2.0098 0.1739 0.2738 0.0002 0.5070 19 N1 2px -1.0874 0.0993 0.7329 0.0403 -0.0034 0.0528 20 N1 2px 1.5110 0.0924 -2.1539 -0.1887 0.1298 -0.3858 21 N1 2py 0.6319 0.0601 -0.0154 0.7863 0.0774 0.1783 22 N1 2py -0.8810 0.4439 0.2015 -1.7175 -0.0712 -1.1169 23 N1 2pz -0.0058 0.3956 -0.5960 -0.8128 -0.0633 0.1400 24 N1 2pz 0.0092 -0.0688 1.7706 2.1554 0.3753 -0.9535 25 N2 2py -0.6369 -0.0585 -0.6298 0.3576 0.0415 0.0435 26 N2 2py 0.8947 0.1467 1.9433 -0.6940 -0.1471 -0.2258 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4954 0.4924 0.9645 1.8307 3.6516 0.1254 0.0627 2px 4.2706 0.0000 0.0000 1.5251 3.6377 1.1530 2.4236 2pz 4.7748 0.0000 0.0000 1.6610 3.3134 2.4458 1.2301 3d0 1.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.9297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.4940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2719 0.0000 0.0000 1.9155 3.2473 3.5913 -0.0340 3d2- 2.1469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7627 0.4924 0.9645 6.9323 13.8500 7.3155 3.6825 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01150781 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01037398 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.69333600 0.00000000 0.00000000 -214.63291464 0.00000000 -453.80550634 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.64720700 0.00000000 0.00000000 -30.59514306 0.00000000 2.99229203 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.52587449 0.00000000 0.00000000 120.11650653 0.00000000 -238.64238102 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.84578149 0.00000000 0.00000000 -16.26768557 0.00000000 34.11346706 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00011214 -0.00010230 -0.00000513 -0.00002024 -0.00001553 VJTIP -0.00000649 0.00000315 0.00000616 -0.00000512 -0.00000231 VJTIM 0.00105817 -0.00109082 0.00110291 -0.00111460 -0.00004434 ATVX -0.00004174 0.00015609 -0.00013444 0.00016641 0.00014632 AIVX 0.00011900 -0.00012281 0.00012088 -0.00013174 -0.00001467 VJAIP -0.00002561 0.00001269 0.00000203 -0.00001019 -0.00002108 VJAIM 0.00000847 0.00001021 0.00001098 -0.00000810 0.00002156 BVATP 0.00008631 -0.00009486 0.00008425 -0.00009299 -0.00001729 BVATM -0.00019684 0.00019286 -0.00020196 0.00019840 -0.00000755 BJATP 0.00000818 -0.00001194 -0.00000739 0.00001107 -0.00000008 BJATM 0.00000246 -0.00001375 -0.00001006 0.00001286 -0.00000848 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00112404 -0.00106148 0.00096822 -0.00099423 0.00003655 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00034179 -0.00009849 0.00072985 -0.00011351 0.00017607 VJTIP -0.00003759 -0.00001642 -0.00004005 -0.00001450 -0.00010856 VJTIM 0.00145225 -0.00157024 0.00156748 -0.00155308 -0.00010359 ATVX -0.00057363 0.00024285 -0.00002040 0.00022143 -0.00012975 AIVX 0.00034923 -0.00017507 0.00039684 -0.00016088 0.00041012 VJAIP 0.00047808 -0.00000136 -0.00026054 0.00000236 0.00021854 VJAIM 0.00036484 -0.00000127 -0.00020462 0.00000201 0.00016097 BVATP 0.00009901 -0.00014025 0.00009500 -0.00013797 -0.00008422 BVATM -0.00027540 0.00029001 -0.00024216 0.00029172 0.00006416 BJATP -0.00033623 0.00000120 0.00015375 -0.00000158 -0.00018287 BJATM -0.00029830 0.00000106 0.00017184 -0.00000149 -0.00012689 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00088046 -0.00146799 0.00234700 -0.00146549 0.00029397 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 3550.04 5850.50 Properties 123.27 150.05 Gradients 34.73 37.84 Total time11868.5620422.32 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.89784880 -0.00021468 0.00003655 -0.00026628 -0.85915577 0.00029397 0.00011585 0.00030752 -0.81819940 1 2 3 1 -0.89784880 -0.00021468 0.00003655 2 -0.00026628 -0.85915577 0.00029397 3 0.00011585 0.00030752 -0.81819940 Effective Hamiltonian matrix (Symmetric): 1 2 3 4 -0.89784880 2 -0.00024048 -0.85915577 3 0.00007620 0.00030075 -0.81819940 Energies and eigenvectors: -304.89785037 -304.85915647 -304.81819712 0.99998016 -0.00622941 0.00093447 0.00622239 0.99995372 0.00733697 -0.00098013 -0.00733101 0.99997265 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 4 222 uu 00u uu -0.181781 0.033044 5 2uu 22 uuu 00 -0.176402 0.031118 19 22u 2u 0uu u0 -0.185887 0.034554 24 2u2 2u u0u u0 -0.177915 0.031654 40 22u u2 0uu 0u 0.180157 0.032457 45 2u2 u2 u0u 0u 0.172536 0.029769 81 2uu 20 uuu 20 -0.188510 0.035536 126 220 uu 02u uu 0.190113 0.036143 137 2ud uu duu uu 0.102418 0.010489 138 2ud uu udu uu 0.147583 0.021781 155 u2d uu 0u2 uu -0.089001 0.007921 162 202 uu 20u uu 0.170261 0.028989 180 ud2 uu u02 uu -0.090995 0.008280 202 2uu du duu uu -0.059308 0.003517 209 2uu du uuu ud 0.156162 0.024387 220 u2u du 0u2 uu 0.056533 0.003196 232 uu2 du u02 uu 0.050685 0.002569 247 2uu ud uuu du 0.164123 0.026936 248 2uu ud uuu ud 0.054796 0.003003 288 2uu 02 uuu 02 -0.171640 0.029460 362 22u u0 0uu 2u -0.192589 0.037091 373 2u2 u0 u0u 2u -0.184345 0.033983 401 22u 0u 0uu u2 0.180727 0.032662 412 2u2 0u u0u u2 0.173083 0.029958 427 2u0 2u u2u u0 0.186056 0.034617 450 20u 2u 2uu u0 0.174001 0.030276 464 udu 2u uu2 u0 -0.092956 0.008641 538 2u0 u2 u2u 0u -0.180446 0.032561 561 20u u2 2uu 0u -0.168847 0.028509 575 udu u2 uu2 0u 0.090149 0.008127 656 2uu uu ddu uu 0.069821 0.004875 666 2uu uu duu du 0.051436 0.002646 897 2uu 00 uuu 22 -0.183312 0.033603 918 200 uu 22u uu -0.178015 0.031690 924 ud0 uu u22 uu -0.095198 0.009063 931 u0d uu 2u2 uu -0.082925 0.006877 944 uu0 du u22 uu 0.053098 0.002819 947 u0u du 2u2 uu 0.052824 0.002790 979 2u0 u0 u2u 2u 0.192709 0.037137 990 20u u0 2uu 2u 0.180254 0.032492 998 udu u0 uu2 2u -0.096531 0.009318 1036 2u0 0u u2u u2 -0.180970 0.032750 1047 20u 0u 2uu u2 -0.169345 0.028678 1055 udu 0u uu2 u2 0.090349 0.008163 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 222 uu u00 uu 0.102453 0.010497 3 222 uu 0u0 uu -0.188136 0.035395 9 u2u 22 uuu 00 0.084024 0.007060 13 uu2 22 uuu 00 0.135758 0.018430 17 22u 2u uu0 u0 -0.110317 0.012170 23 2u2 2u uu0 u0 -0.183248 0.033580 30 u22 2u u0u u0 0.082892 0.006871 31 u22 2u 0uu u0 -0.146775 0.021543 38 22u u2 uu0 0u 0.103681 0.010750 44 2u2 u2 uu0 0u 0.173661 0.030158 51 u22 u2 u0u 0u -0.077974 0.006080 52 u22 u2 0uu 0u 0.139154 0.019364 94 u2u 20 uuu 20 0.090075 0.008113 107 uu2 20 uuu 20 0.145492 0.021168 122 220 uu u20 uu 0.110740 0.012263 134 2ud uu 2u0 uu 0.071015 0.005043 135 2ud uu u20 uu 0.134909 0.018200 151 u2d uu udu uu -0.052761 0.002784 152 u2d uu 02u uu 0.125367 0.015717 153 u2d uu uud uu -0.067528 0.004560 160 202 uu 2u0 uu 0.172749 0.029842 175 ud2 uu 20u uu -0.062575 0.003916 176 ud2 uu duu uu 0.080289 0.006446 179 ud2 uu uud uu -0.111862 0.012513 193 022 uu u02 uu 0.071023 0.005044 194 022 uu 0u2 uu -0.123111 0.015156 200 2uu du u20 uu 0.077228 0.005964 217 u2u du 02u uu 0.051691 0.002672 222 u2u du uuu ud -0.076893 0.005913 235 uu2 du uuu ud -0.124372 0.015468 260 u2u ud uuu du -0.076958 0.005922 273 uu2 ud uuu du -0.125793 0.015824 301 u2u 02 uuu 02 0.081034 0.006567 314 uu2 02 uuu 02 0.131126 0.017194 360 22u u0 uu0 2u -0.111730 0.012484 372 2u2 u0 uu0 2u -0.186886 0.034926 385 u22 u0 u0u 2u 0.083589 0.006987 386 u22 u0 0uu 2u -0.149161 0.022249 399 22u 0u uu0 u2 0.106225 0.011284 411 2u2 0u uu0 u2 0.176801 0.031258 424 u22 0u u0u u2 -0.079960 0.006394 425 u22 0u 0uu u2 0.141726 0.020086 439 u20 2u u2u u0 -0.089353 0.007984 462 udu 2u 2uu u0 -0.066843 0.004468 476 02u 2u uu2 u0 0.076064 0.005786 487 uud 2u u2u u0 -0.131742 0.017356 498 u02 2u 2uu u0 -0.135036 0.018235 512 0u2 2u uu2 u0 0.120001 0.014400 550 u20 u2 u2u 0u 0.084094 0.007072 573 udu u2 2uu 0u 0.063340 0.004012 587 02u u2 uu2 0u -0.071899 0.005169 598 uud u2 u2u 0u 0.125573 0.015769 609 u02 u2 2uu 0u 0.128135 0.016418 623 0u2 u2 uu2 0u -0.114255 0.013054 901 u2u 00 uuu 22 0.086864 0.007545 905 uu2 00 uuu 22 0.140492 0.019738 922 ud0 uu 22u uu 0.067267 0.004525 928 020 uu u22 uu 0.076162 0.005801 930 u0d uu 22u uu 0.116464 0.013564 936 0ud uu u22 uu 0.089457 0.008002 939 002 uu 2u2 uu 0.113336 0.012845 952 0uu du u22 uu 0.050624 0.002563 985 u20 u0 u2u 2u -0.090078 0.008114 996 udu u0 2uu 2u -0.067381 0.004540 1004 02u u0 uu2 2u 0.076667 0.005878 1009 uud u0 u2u 2u -0.133818 0.017907 1014 u02 u0 2uu 2u -0.137211 0.018827 1022 0u2 u0 uu2 2u 0.121841 0.014845 1042 u20 0u u2u u2 0.086187 0.007428 1053 udu 0u 2uu u2 0.064760 0.004194 1061 02u 0u uu2 u2 -0.073417 0.005390 1066 uud 0u u2u u2 0.127658 0.016296 1071 u02 0u 2uu u2 0.130434 0.017013 1079 0u2 0u uu2 u2 -0.115951 0.013445 The CI coefficients for the MIXED state nr. 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 222 uu u00 uu -0.178057 0.031704 3 222 uu 0u0 uu -0.112047 0.012555 9 u2u 22 uuu 00 -0.139276 0.019398 13 uu2 22 uuu 00 0.079959 0.006393 17 22u 2u uu0 u0 0.184979 0.034217 23 2u2 2u uu0 u0 -0.110888 0.012296 30 u22 2u u0u u0 -0.141656 0.020066 31 u22 2u 0uu u0 -0.085114 0.007244 38 22u u2 uu0 0u -0.175227 0.030704 44 2u2 u2 uu0 0u 0.105423 0.011114 51 u22 u2 u0u 0u 0.134261 0.018026 52 u22 u2 0uu 0u 0.080856 0.006538 94 u2u 20 uuu 20 -0.149292 0.022288 107 uu2 20 uuu 20 0.085650 0.007336 122 220 uu u20 uu -0.185554 0.034430 134 2ud uu 2u0 uu -0.116374 0.013543 135 2ud uu u20 uu 0.083777 0.007019 151 u2d uu udu uu 0.091799 0.008427 152 u2d uu 02u uu 0.074644 0.005572 153 u2d uu uud uu 0.113007 0.012770 160 202 uu 2u0 uu 0.106532 0.011349 175 ud2 uu 20u uu 0.108305 0.011730 179 ud2 uu uud uu -0.066994 0.004488 193 022 uu u02 uu -0.120983 0.014637 194 022 uu 0u2 uu -0.070131 0.004918 199 2uu du 2u0 uu 0.072208 0.005214 222 u2u du uuu ud 0.127440 0.016241 235 uu2 du uuu ud -0.073980 0.005473 260 u2u ud uuu du 0.128548 0.016525 273 uu2 ud uuu du -0.074484 0.005548 301 u2u 02 uuu 02 -0.135145 0.018264 314 uu2 02 uuu 02 0.077841 0.006059 360 22u u0 uu0 2u 0.188666 0.035595 372 2u2 u0 uu0 2u -0.113290 0.012835 385 u22 u0 u0u 2u -0.143914 0.020711 386 u22 u0 0uu 2u -0.086678 0.007513 399 22u 0u uu0 u2 -0.179203 0.032114 411 2u2 0u uu0 u2 0.107793 0.011619 424 u22 0u u0u u2 0.137437 0.018889 425 u22 0u 0uu u2 0.082749 0.006847 439 u20 2u u2u u0 0.146825 0.021558 462 udu 2u 2uu u0 0.111901 0.012522 476 02u 2u uu2 u0 -0.125008 0.015627 487 uud 2u u2u u0 -0.079385 0.006302 498 u02 2u 2uu u0 -0.080882 0.006542 512 0u2 2u uu2 u0 0.069477 0.004827 550 u20 u2 u2u 0u -0.139165 0.019367 573 udu u2 2uu 0u -0.106740 0.011393 587 02u u2 uu2 0u 0.119061 0.014176 598 uud u2 u2u 0u 0.075792 0.005744 609 u02 u2 2uu 0u 0.076957 0.005922 623 0u2 u2 uu2 0u -0.066325 0.004399 901 u2u 00 uuu 22 -0.144811 0.020970 905 uu2 00 uuu 22 0.083353 0.006948 922 ud0 uu 22u uu -0.111684 0.012473 928 020 uu u22 uu -0.124849 0.015587 930 u0d uu 22u uu 0.071351 0.005091 935 0ud uu 2u2 uu -0.077670 0.006033 936 0ud uu u22 uu 0.053546 0.002867 939 002 uu 2u2 uu 0.067048 0.004495 985 u20 u0 u2u 2u 0.149101 0.022231 996 udu u0 2uu 2u 0.113540 0.012891 1004 02u u0 uu2 2u -0.127007 0.016131 1009 uud u0 u2u 2u -0.080770 0.006524 1014 u02 u0 2uu 2u -0.082341 0.006780 1022 0u2 u0 uu2 2u 0.070740 0.005004 1042 u20 0u u2u u2 -0.142431 0.020287 1053 udu 0u 2uu u2 -0.108899 0.011859 1061 02u 0u uu2 u2 0.121425 0.014744 1066 uud 0u u2u u2 0.077365 0.005985 1071 u02 0u 2uu u2 0.078748 0.006201 1079 0u2 0u uu2 u2 -0.067697 0.004583 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 58.36 30.00 291.80 12.00 116.72 11 JOBMIX 324.55 0.00 0.00 34.00 194.30 15 JOBIPH 324.55 43.00 340.73 0.00 0.00 16 MOLONE 762.45 18.00 888.09 76.00 2527.03 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 9127.00 2336272.84 0.00 0.00 50 LUSCR1 151794.52 27013.0015302991.78 13008.00 7117275.37 60 LUSCR2 15009.02 8464.00 507211.33 252.00 12534.34 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 54974.85 33432.00 444788.20 26352.00 329940.23 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 78184.0018594737.47 39766.00 7464428.60 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 114 874.27 0.07 TR2NSB 114 251.05 0.02 SIGMA1 70773 37.53 0.00 CNTRCT 2322 43.23 0.00 SBDIAG 3 3595.61 0.30 PCG 3 541.60 0.05 RESDIA 33 167.70 0.01 SIGMA 36 5632.16 0.47 DIADNS 156 238.69 0.02 TRDNS2O 3 129.90 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 11868.66 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Mon Feb 3 17:28:13 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Mon Feb 3 17:28:13 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fer/C2V/52-/molcas Retour dans le repertoire de depart Debut de creation de variables Project=72+ Taches=automolcas CurrDir=/home/yannick/calculs/C2V/72/72+ WorkDir=/work1/yannick/Fer/C2V/72+/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fer/C2V/72+/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 72+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fer/C2V/72+/molcas/72+.returncode --- Start Module: automolcas at Mon Feb 3 18:20:01 CET 2003 Input File: /home/yannick/calculs/C2V/72/72+/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 72+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fer/C2V/72+/molcas/72+.OneInt Making symbolic link RELAX /work1/yannick/Fer/C2V/72+/molcas/72+.Relax Making symbolic link ONEREL /work1/yannick/Fer/C2V/72+/molcas/72+.OneRel Making symbolic link COMREL /work1/yannick/Fer/C2V/72+/molcas/72+.ComRel Making symbolic link BASINT /work1/yannick/Fer/C2V/72+/molcas/72+.BasInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/72+/molcas/72+.ComFile Making symbolic link SYMINFO /work1/yannick/Fer/C2V/72+/molcas/72+.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fer/C2V/72+/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fer/C2V/72+/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fer/C2V/72+/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fer/C2V/72+/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fer/C2V/72+/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fer/C2V/72+/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fer/C2V/72+/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fer/C2V/72+/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fer/C2V/72+/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fer/C2V/72+/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fer/C2V/72+/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fer/C2V/72+/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fer/C2V/72+/molcas/72+.molcas_info Making symbolic link returncode /work1/yannick/Fer/C2V/72+/molcas/72+.returncode --- Start Module: seward at Mon Feb 3 18:20:01 CET 2003 Input File: yannick.temp_interpret.5615 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 18:20:01 SEWARD has 33554432 double precision words available. The SQUARE option is obsolete and is ignored! Basis Set 1 Label: Fe.ECP.Dolg..6s5p3d1f.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg..2s3p.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Reflection in the xy-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for C2v E s(xz) s(xy) C2(x) a1 1 1 1 1 x b1 1 -1 1 -1 y, xy, Rz b2 1 1 -1 -1 z, xz, Ry a2 1 -1 -1 1 yz, Rx, I Basis set label:FE.ECP.DOLG..6S5P3D1F.. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE 0.0000000000 0.0000000000 2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H2 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG..2S3P.. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N1 1.6880922256 2.9237840495 4.7999040110 N2 -3.3761844512 0.0000000000 4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H2 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H2 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N1 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N1 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N1 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 12 N1 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 13 N2 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 14 N2 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H2 5.444795 5.444795 8.487148 0.000000 5 H2 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N1 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N1 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N1 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 12 N1 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 13 N2 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 14 N2 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 5.152149 0.000000 9 N1 7.960609 5.765740 0.000000 10 N1 5.765740 7.960609 5.847568 0.000000 11 N1 7.960609 5.765740 9.599808 11.240568 0.000000 12 N1 5.765740 7.960609 11.240568 9.599808 5.847568 0.000000 13 N2 5.765651 5.765651 5.847684 5.847684 11.240628 11.240628 14 N2 5.765651 5.765651 11.240628 11.240628 5.847684 5.847684 13 N2 14 N2 13 N2 0.000000 14 N2 9.599808 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H2 2.881262 2.881262 4.491206 0.000000 5 H2 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N1 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N1 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N1 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 12 N1 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 13 N2 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 14 N2 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 2.726400 0.000000 9 N1 4.212573 3.051098 0.000000 10 N1 3.051098 4.212573 3.094400 0.000000 11 N1 4.212573 3.051098 5.080000 5.948253 0.000000 12 N1 3.051098 4.212573 5.948253 5.080000 3.094400 0.000000 13 N2 3.051051 3.051051 3.094461 3.094461 5.948285 5.948285 14 N2 3.051051 3.051051 5.948285 5.948285 3.094461 3.094461 13 N2 14 N2 13 N2 0.000000 14 N2 5.080000 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG..6S5P3D1F.. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 23 0.544717800E+01 0.156285 0.000000 24 0.824547000E+00 0.904691 0.000000 25 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG..2S3P.. Type s No. Exponent Contraction Coefficients 29 0.471055180E+02 -0.014408 0.000000 30 0.591134600E+01 0.129568 0.000000 31 0.976483000E+00 -0.563118 0.000000 32 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 33 0.166922190E+02 0.044856 0.000000 0.000000 34 0.390070200E+01 0.222613 0.000000 0.000000 35 0.107825300E+01 0.500188 0.000000 0.000000 36 0.284189000E+00 0.000000 1.000000 0.000000 37 0.702000000E-01 0.000000 0.000000 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 47 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 48 0.137602130E+01 1.000000 0.000000 49 0.134635500E+00 0.000000 1.000000 Number of primitives 240 Number of basis functions 167 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a1 Basis function(s) of irrep: x Basis Label Type Center Phase 1 FE 1s 1 1 2 1 2 FE 1s 1 1 2 1 3 FE 1s 1 1 2 1 4 FE 1s 1 1 2 1 5 FE 1s 1 1 2 1 6 FE 1s 1 1 2 1 7 FE 2px 1 1 2 1 8 FE 2px 1 1 2 1 9 FE 2px 1 1 2 1 10 FE 2px 1 1 2 1 11 FE 2px 1 1 2 1 12 FE 2pz 1 1 2 -1 13 FE 2pz 1 1 2 -1 14 FE 2pz 1 1 2 -1 15 FE 2pz 1 1 2 -1 16 FE 2pz 1 1 2 -1 17 FE 3d0 1 1 2 1 18 FE 3d0 1 1 2 1 19 FE 3d0 1 1 2 1 20 FE 3d1+ 1 1 2 -1 21 FE 3d1+ 1 1 2 -1 22 FE 3d1+ 1 1 2 -1 23 FE 3d2+ 1 1 2 1 24 FE 3d2+ 1 1 2 1 25 FE 3d2+ 1 1 2 1 26 FE 4f0 1 1 2 -1 27 FE 4f1+ 1 1 2 1 28 FE 4f2+ 1 1 2 -1 29 FE 4f3+ 1 1 2 1 30 H1 1s 3 1 31 H1 1s 3 1 32 H2 1s 4 1 5 1 33 H2 1s 4 1 5 1 34 O1 1s 6 1 35 O1 1s 6 1 36 O1 2px 6 1 37 O1 2px 6 1 38 O1 2px 6 1 39 O23 1s 7 1 8 1 40 O23 1s 7 1 8 1 41 O23 2px 7 1 8 1 42 O23 2px 7 1 8 1 43 O23 2px 7 1 8 1 44 O23 2py 7 1 8 -1 45 O23 2py 7 1 8 -1 46 O23 2py 7 1 8 -1 47 N1 1s 9 1 10 1 11 1 12 1 48 N1 2px 9 1 10 1 11 1 12 1 49 N1 2px 9 1 10 1 11 1 12 1 50 N1 2py 9 1 10 -1 11 1 12 -1 51 N1 2py 9 1 10 -1 11 1 12 -1 52 N1 2pz 9 1 10 1 11 -1 12 -1 53 N1 2pz 9 1 10 1 11 -1 12 -1 54 N2 1s 13 1 14 1 55 N2 2px 13 1 14 1 56 N2 2px 13 1 14 1 57 N2 2pz 13 1 14 -1 58 N2 2pz 13 1 14 -1 Irreducible representation : b1 Basis function(s) of irrep: y, xy, Rz Basis Label Type Center Phase 59 FE 2py 1 1 2 1 60 FE 2py 1 1 2 1 61 FE 2py 1 1 2 1 62 FE 2py 1 1 2 1 63 FE 2py 1 1 2 1 64 FE 3d2- 1 1 2 1 65 FE 3d2- 1 1 2 1 66 FE 3d2- 1 1 2 1 67 FE 3d1- 1 1 2 -1 68 FE 3d1- 1 1 2 -1 69 FE 3d1- 1 1 2 -1 70 FE 4f3- 1 1 2 1 71 FE 4f2- 1 1 2 -1 72 FE 4f1- 1 1 2 1 73 H2 1s 4 1 5 -1 74 H2 1s 4 1 5 -1 75 O1 2py 6 1 76 O1 2py 6 1 77 O1 2py 6 1 78 O23 1s 7 1 8 -1 79 O23 1s 7 1 8 -1 80 O23 2px 7 1 8 -1 81 O23 2px 7 1 8 -1 82 O23 2px 7 1 8 -1 83 O23 2py 7 1 8 1 84 O23 2py 7 1 8 1 85 O23 2py 7 1 8 1 86 N1 1s 9 1 10 -1 11 1 12 -1 87 N1 2px 9 1 10 -1 11 1 12 -1 88 N1 2px 9 1 10 -1 11 1 12 -1 89 N1 2py 9 1 10 1 11 1 12 1 90 N1 2py 9 1 10 1 11 1 12 1 91 N1 2pz 9 1 10 -1 11 -1 12 1 92 N1 2pz 9 1 10 -1 11 -1 12 1 93 N2 2py 13 1 14 1 94 N2 2py 13 1 14 1 Irreducible representation : b2 Basis function(s) of irrep: z, xz, Ry Basis Label Type Center Phase 95 FE 1s 1 1 2 -1 96 FE 1s 1 1 2 -1 97 FE 1s 1 1 2 -1 98 FE 1s 1 1 2 -1 99 FE 1s 1 1 2 -1 100 FE 1s 1 1 2 -1 101 FE 2px 1 1 2 -1 102 FE 2px 1 1 2 -1 103 FE 2px 1 1 2 -1 104 FE 2px 1 1 2 -1 105 FE 2px 1 1 2 -1 106 FE 2pz 1 1 2 1 107 FE 2pz 1 1 2 1 108 FE 2pz 1 1 2 1 109 FE 2pz 1 1 2 1 110 FE 2pz 1 1 2 1 111 FE 3d0 1 1 2 -1 112 FE 3d0 1 1 2 -1 113 FE 3d0 1 1 2 -1 114 FE 3d1+ 1 1 2 1 115 FE 3d1+ 1 1 2 1 116 FE 3d1+ 1 1 2 1 117 FE 3d2+ 1 1 2 -1 118 FE 3d2+ 1 1 2 -1 119 FE 3d2+ 1 1 2 -1 120 FE 4f0 1 1 2 1 121 FE 4f1+ 1 1 2 -1 122 FE 4f2+ 1 1 2 1 123 FE 4f3+ 1 1 2 -1 124 O1 2pz 6 1 125 O1 2pz 6 1 126 O1 2pz 6 1 127 O23 2pz 7 1 8 1 128 O23 2pz 7 1 8 1 129 O23 2pz 7 1 8 1 130 N1 1s 9 1 10 1 11 -1 12 -1 131 N1 2px 9 1 10 1 11 -1 12 -1 132 N1 2px 9 1 10 1 11 -1 12 -1 133 N1 2py 9 1 10 -1 11 -1 12 1 134 N1 2py 9 1 10 -1 11 -1 12 1 135 N1 2pz 9 1 10 1 11 1 12 1 136 N1 2pz 9 1 10 1 11 1 12 1 137 N2 1s 13 1 14 -1 138 N2 2px 13 1 14 -1 139 N2 2px 13 1 14 -1 140 N2 2pz 13 1 14 1 141 N2 2pz 13 1 14 1 Irreducible representation : a2 Basis function(s) of irrep: yz, Rx, I Basis Label Type Center Phase 142 FE 2py 1 1 2 -1 143 FE 2py 1 1 2 -1 144 FE 2py 1 1 2 -1 145 FE 2py 1 1 2 -1 146 FE 2py 1 1 2 -1 147 FE 3d2- 1 1 2 -1 148 FE 3d2- 1 1 2 -1 149 FE 3d2- 1 1 2 -1 150 FE 3d1- 1 1 2 1 151 FE 3d1- 1 1 2 1 152 FE 3d1- 1 1 2 1 153 FE 4f3- 1 1 2 -1 154 FE 4f2- 1 1 2 1 155 FE 4f1- 1 1 2 -1 156 O23 2pz 7 1 8 -1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 N1 1s 9 1 10 -1 11 -1 12 1 160 N1 2px 9 1 10 -1 11 -1 12 1 161 N1 2px 9 1 10 -1 11 -1 12 1 162 N1 2py 9 1 10 1 11 -1 12 -1 163 N1 2py 9 1 10 1 11 -1 12 -1 164 N1 2pz 9 1 10 -1 11 1 12 -1 165 N1 2pz 9 1 10 -1 11 1 12 -1 166 N2 2py 13 1 14 -1 167 N2 2py 13 1 14 -1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 116736 Words(Real*8) in the first phase (= 19 bins). SEWARD will use a sorting area of 7431076 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 36769435 Number of nonzero integrals = 37777606 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 49.28 0.04 ONEEL_ 11 59.01 0.04 M1INT 159 0.08 0.00 DRV2EL 1 1024.61 0.75 SORT2 1 231.28 0.17 - - - - - - - - - - - - - - - - - - - - - - - - Total 1368.34 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 630.44 30.00 444.94 42.00 1554.44 3 COMFILE 2842.51 56.00 2.95 52.00 2892.95 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 446736.84 4619.00 1182464.00 60103.00 1626371.38 50 TEMP01 111680.00 1745.00 111680.00 57225.00 222640.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 6480.00 1295333.91 117424.00 1853459.63 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 1024.61 k2 2.07 Seward 1368.34 Communication 0.00 Elapsed times: 1 k4 1437.97 k2 3.76 Seward 3778.74 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 5565. AO_ShlQ 26846. AO_ShlQ_Proc 24849. AO_ShlQ_Skip 1997. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 14028 83465192 DAB_EGP REAL 48 14028 83479228 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Mon Feb 3 18:26:19 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 72+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/72+/molcas/72+.OneInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/72+/molcas/72+.ComFile Making symbolic link RELAX /work1/yannick/Fer/C2V/72+/molcas/72+.Relax Making symbolic link EXTRACT /work1/yannick/Fer/C2V/72+/molcas/72+.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fer/C2V/72+/molcas/72+.JobIph Making symbolic link VBWFN /work1/yannick/Fer/C2V/72+/molcas/72+.VbWfn Making symbolic link TRAINT /work1/yannick/Fer/C2V/72+/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fer/C2V/72+/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fer/C2V/72+/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fer/C2V/72+/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fer/C2V/72+/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fer/C2V/72+/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fer/C2V/72+/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fer/C2V/72+/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fer/C2V/72+/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fer/C2V/72+/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fer/C2V/72+/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/72+/molcas/72+.molcas_info Making symbolic link MOLDEN /work1/yannick/Fer/C2V/72+/molcas/72+.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fer/C2V/72+/molcas/72+.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fer/C2V/72+/molcas/72+.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fer/C2V/72+/molcas/72+.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fer/C2V/72+/molcas/72+.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fer/C2V/72+/molcas/72+.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fer/C2V/72+/molcas/72+.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fer/C2V/72+/molcas/72+.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fer/C2V/72+/molcas/72+.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fer/C2V/72+/molcas/72+.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fer/C2V/72+/molcas/72+.GV.off Making symbolic link GV1.off /work1/yannick/Fer/C2V/72+/molcas/72+.GV1.off Existing file returncode --- Start Module: rasscf at Mon Feb 3 18:26:20 CET 2003 Input File: yannick.temp_interpret.18245 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 18:26:20 grabit: MOLCASDISK is 1024 MBytes Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 18:20:12 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 3.5 State symmetry 3 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 108 Number of determinants 111 Number of root(s) required 3 Root chosen for geometry opt. 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 6 0 -303.50351498 0.00E+00 8 29 3 0.42E-01 -0.13E-01 0.83 0.00 SX NO 2.25 2 10 5 0 -303.50564106 -0.21E-02 8 29 3 0.16E-01 -0.93E-02 0.84 1.73 LS YES 1.19 3 1 5 0 -303.50610027 -0.46E-03 1 24 4 0.98E-02 -0.28E-02 0.84 0.99 QN YES 1.22 4 3 5 0 -303.50621616 -0.12E-03 1 24 4 0.25E-02 -0.24E-02 0.83 1.31 QN YES 1.09 5 1 4 0 -303.50623996 -0.24E-04 1 24 4 -0.10E-02 -0.59E-03 0.83 1.08 QN YES 1.14 6 3 4 0 -303.50624212 -0.22E-05 1 24 4 -0.49E-03 0.49E-03 0.83 1.40 QN YES 1.23 7 3 4 0 -303.50624276 -0.64E-06 8 29 3 0.85E-04 0.63E-04 0.83 1.10 QN YES 1.21 8 1 4 0 -303.50624282 -0.58E-07 1 24 4 0.64E-04 0.47E-04 0.83 1.75 LS YES 1.13 9 5 4 0 -303.50624283 -0.14E-07 1 24 4 0.75E-04 -0.20E-04 0.83 1.01 QN YES 1.15 10 1 3 0 -303.50624284 -0.11E-07 12 36 1 -0.20E-04 -0.14E-04 0.83 1.62 QN YES 1.24 11 3 3 0 -303.50624285 -0.33E-08 1 24 4 -0.11E-04 0.36E-05 0.83 1.19 QN YES 1.11 12 1 3 0 -303.50624285 -0.47E-09 1 24 4 -0.61E-05 0.28E-05 0.83 1.60 QN YES 1.14 Convergence after 12 iterations 13 4 3 0 -303.50624285 -0.17E-09 12 36 1 0.15E-05 0.28E-05 0.83 1.60 QN YES 1.14 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.524491 conf/sym 111 22 333 44 Coeff Weight 23 2uu uu 2u0 uu 0.18925 0.03582 24 2uu uu u20 uu -0.36073 0.13013 38 u2u uu 20u uu -0.14581 0.02126 40 u2u uu udu uu 0.24613 0.06058 52 uu2 uu duu uu 0.14140 0.01999 54 uu2 uu 02u uu -0.29205 0.08530 61 uuu 2u 2uu u0 0.15864 0.02517 62 uuu 2u u2u u0 -0.29735 0.08842 76 uuu u2 2uu 0u -0.15045 0.02263 77 uuu u2 u2u 0u 0.28309 0.08014 85 uu0 uu 22u uu 0.29046 0.08437 89 u0u uu 22u uu -0.16899 0.02856 94 0uu uu 2u2 uu 0.13980 0.01954 95 0uu uu u22 uu -0.25980 0.06750 97 uuu u0 2uu 2u 0.16068 0.02582 98 uuu u0 u2u 2u -0.30144 0.09087 106 uuu 0u 2uu u2 -0.15363 0.02360 107 uuu 0u u2u u2 0.28898 0.08351 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.510097 conf/sym 111 22 333 44 Coeff Weight 29 2uu uu uud uu -0.42435 0.18007 32 2uu uu uuu du -0.07518 0.00565 43 u2u uu u02 uu 0.29644 0.08787 57 uu2 uu 0u2 uu -0.31882 0.10165 63 uuu 2u uu2 u0 -0.32468 0.10542 78 uuu u2 uu2 0u 0.30417 0.09252 86 uu0 uu 2u2 uu 0.32034 0.10262 91 u0u uu u22 uu -0.33747 0.11389 99 uuu u0 uu2 2u -0.32753 0.10727 108 uuu 0u uu2 u2 0.31552 0.09956 printout of CI-coefficients larger than 0.05 for root 3 energy= -303.484141 conf/sym 111 22 333 44 Coeff Weight 23 2uu uu 2u0 uu -0.35381 0.12518 24 2uu uu u20 uu -0.19756 0.03903 38 u2u uu 20u uu 0.27509 0.07567 40 u2u uu udu uu 0.13039 0.01700 52 uu2 uu duu uu -0.26202 0.06865 53 uu2 uu udu uu -0.06222 0.00387 54 uu2 uu 02u uu -0.15534 0.02413 61 uuu 2u 2uu u0 -0.29447 0.08671 62 uuu 2u u2u u0 -0.15785 0.02492 76 uuu u2 2uu 0u 0.27958 0.07817 77 uuu u2 u2u 0u 0.15163 0.02299 85 uu0 uu 22u uu 0.16191 0.02621 89 u0u uu 22u uu 0.30502 0.09303 94 0uu uu 2u2 uu -0.25774 0.06643 95 0uu uu u22 uu -0.13854 0.01919 97 uuu u0 2uu 2u -0.29911 0.08947 98 uuu u0 u2u 2u -0.16151 0.02609 106 uuu 0u 2uu u2 0.28629 0.08196 107 uuu 0u u2u u2 0.15438 0.02383 Natural orbitals and occupation numbers for root 1 sym 1: 1.079181 1.087703 0.992724 sym 2: 1.006437 0.986145 sym 3: 1.006302 1.912740 0.921332 sym 4: 1.013966 0.993470 Natural orbitals and occupation numbers for root 2 sym 1: 1.188708 0.974032 0.999038 sym 2: 1.005883 0.985225 sym 3: 1.000934 1.026056 1.811210 sym 4: 1.014827 0.994088 Natural orbitals and occupation numbers for root 3 sym 1: 1.079843 0.980347 1.095751 sym 2: 1.005830 0.985630 sym 3: 1.902370 1.019231 0.922421 sym 4: 1.014423 0.994155 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 3.5 State symmetry 3 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 108 Number of determinants 111 Number of root(s) required 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 Root passed to geometry opt. 3 Final optimization conditions: ------------------------------ Average CI energy -303.50624285 RASSCF energy for state 3 -303.48414059 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.111E-04 Max non-diagonal density matrix element 0.284E-05 Maximum BLB matrix element 0.153E-05 (orbital pair 12, 36 in symmetry 1) Norm of electronic gradient 0.141E+00 Final state energy(ies): ------------------------ root number 1 E = -303.52449065 a.u. root number 2 E = -303.51009730 a.u. root number 3 E = -303.48414059 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6797 -3.1175 -3.1092 -1.5538 -1.5354 -0.9708 -0.9120 -0.8244 -0.7990 -0.7501 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE 1s 0.6128 -0.0011 0.0000 -0.0395 -0.0022 -0.0813 0.0015 -0.0534 0.0009 -0.0001 2 FE 1s 1.0861 -0.0028 -0.0001 -0.0822 -0.0045 -0.1746 0.0032 -0.0965 0.0017 -0.0001 3 FE 1s 0.7219 0.0011 0.0002 -0.0666 -0.0038 -0.1425 0.0031 -0.1658 0.0027 -0.0004 4 FE 1s 0.0236 0.0014 0.0000 0.1725 0.0093 0.2422 -0.0044 0.0375 -0.0008 -0.0017 5 FE 1s -0.0081 -0.0023 -0.0002 -0.0135 -0.0004 -0.0565 0.0005 0.0261 -0.0003 0.0009 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 -0.0002 0.0117 -0.0003 0.0472 -0.0007 0.0002 7 FE 2px 0.0000 0.0006 0.1578 0.0005 -0.0091 0.0002 0.0126 -0.0002 -0.0118 0.0050 8 FE 2px -0.0001 0.0042 1.0469 0.0036 -0.0634 0.0014 0.0900 -0.0014 -0.0841 0.0356 9 FE 2px 0.0000 0.0023 0.5514 0.0010 -0.0199 0.0004 0.0300 -0.0012 -0.0652 0.0512 10 FE 2px 0.0000 -0.0003 0.0050 -0.0024 0.0467 -0.0004 -0.0705 0.0016 0.1083 -0.0630 11 FE 2px 0.0001 0.0000 0.0003 0.0002 -0.0026 0.0001 -0.0005 0.0047 0.2168 -0.2168 12 FE 2pz -0.0001 -0.1572 0.0006 0.0100 0.0006 0.0153 -0.0002 -0.0167 0.0002 -0.0001 13 FE 2pz -0.0006 -1.0421 0.0042 0.0696 0.0039 0.1089 -0.0017 -0.1194 0.0017 -0.0009 14 FE 2pz 0.0006 -0.5543 0.0021 0.0276 0.0016 0.0313 -0.0004 -0.1050 0.0018 -0.0005 15 FE 2pz -0.0008 -0.0048 0.0003 -0.0651 -0.0039 -0.0439 0.0011 0.2926 -0.0050 0.0016 16 FE 2pz 0.0009 0.0024 0.0000 0.0106 0.0005 0.0430 -0.0010 0.1805 -0.0034 0.0003 17 FE 3d0 0.0015 0.0005 0.0000 0.0056 0.0006 0.0564 -0.0021 -0.0097 -0.0020 -0.0011 18 FE 3d0 0.0015 0.0037 0.0000 0.0066 0.0006 0.0382 -0.0013 0.0120 -0.0012 -0.0004 19 FE 3d0 0.0002 -0.0081 -0.0003 0.0113 0.0007 0.0022 -0.0007 0.0260 -0.0004 -0.0001 20 FE 3d1+ 0.0000 0.0001 0.0025 0.0020 -0.0370 0.0019 0.1526 0.0018 0.0545 -0.1004 21 FE 3d1+ 0.0000 0.0001 0.0011 0.0017 -0.0320 0.0007 0.0758 0.0019 0.0647 -0.0978 22 FE 3d1+ 0.0000 0.0001 0.0016 -0.0003 0.0010 0.0000 0.0303 0.0030 0.1395 -0.1464 23 FE 3d2+ 0.0000 -0.0001 -0.0005 -0.0011 0.0230 -0.0001 -0.0550 -0.0020 -0.1163 -0.0487 24 FE 3d2+ 0.0007 -0.0001 -0.0005 -0.0013 0.0180 -0.0010 -0.0229 -0.0025 -0.0933 -0.0154 25 FE 3d2+ -0.0003 0.0000 0.0014 -0.0004 0.0075 -0.0009 -0.0476 -0.0041 -0.1683 0.1476 26 FE 4f0 -0.0003 -0.0009 0.0000 0.0011 0.0000 0.0000 0.0001 -0.0009 0.0010 -0.0008 27 FE 4f1+ 0.0000 0.0000 0.0010 -0.0001 0.0011 -0.0001 -0.0035 -0.0006 0.0003 -0.0001 28 FE 4f2+ 0.0000 -0.0003 -0.0004 0.0001 -0.0018 0.0001 0.0023 0.0009 0.0012 0.0039 29 FE 4f3+ -0.0001 0.0003 0.0004 0.0012 0.0001 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0005 -0.0001 0.0606 0.1028 -0.1238 0.1912 0.0250 0.0068 0.0448 31 H1 1s -0.0005 0.0009 -0.0004 -0.0004 0.0124 -0.0471 0.0811 0.0506 0.0881 -0.0519 32 H2 1s 0.0004 0.0009 0.0001 0.1375 -0.0919 -0.2572 -0.1853 0.0490 -0.0078 -0.0440 33 H2 1s -0.0011 0.0017 0.0005 0.0011 -0.0122 -0.0978 -0.0788 0.0952 -0.0902 0.0531 34 O1 1s -0.0005 -0.0030 -0.0038 -0.2305 -0.3739 -0.0053 0.0533 0.0267 0.0259 0.0111 35 O1 1s -0.0001 0.0044 0.0062 0.2646 0.4396 0.0161 -0.0937 -0.0294 0.0128 -0.1045 36 O1 2px -0.0005 -0.0033 -0.0038 0.0116 0.0319 -0.2579 0.3985 0.0614 0.0248 0.0808 37 O1 2px -0.0002 -0.0042 -0.0025 0.0050 0.0047 -0.2077 0.3315 0.0253 -0.0115 0.0958 38 O1 2px 0.0017 -0.0005 -0.0002 0.0220 0.0140 -0.0141 0.0595 -0.0288 -0.1054 0.1055 39 O23 1s -0.0012 -0.0062 0.0040 -0.5210 0.3325 -0.0136 -0.0534 0.0520 -0.0268 -0.0102 40 O23 1s 0.0000 0.0082 -0.0058 0.5999 -0.3922 0.0383 0.0944 -0.0614 -0.0122 0.1038 41 O23 2px 0.0007 0.0032 -0.0007 -0.0142 0.0204 0.2677 0.0905 -0.0557 0.4438 0.5868 42 O23 2px 0.0005 0.0040 0.0017 -0.0051 0.0034 0.2158 0.0816 -0.0222 0.3335 0.5209 43 O23 2px -0.0018 0.0006 0.0002 -0.0233 0.0065 0.0145 0.0079 0.0218 -0.1923 0.3322 44 O23 2py 0.0010 0.0056 -0.0041 -0.0246 0.0227 0.4649 0.3943 -0.1067 -0.2249 -0.2478 45 O23 2py 0.0005 0.0070 -0.0035 -0.0094 0.0023 0.3744 0.3247 -0.0458 -0.2053 -0.1913 46 O23 2py -0.0027 0.0009 -0.0004 -0.0401 0.0084 0.0265 0.0627 0.0467 -0.0117 -0.0689 47 N1 1s 0.0020 -0.0023 0.0016 0.0041 -0.0006 0.0255 0.0076 0.1540 0.0816 -0.0730 48 N1 2px 0.0001 0.0017 -0.0009 -0.0061 0.0012 -0.0578 -0.0184 -0.3688 -0.2019 0.1742 49 N1 2px -0.0009 0.0010 -0.0033 -0.0029 -0.0143 -0.0412 -0.0080 -0.3072 -0.3293 0.2972 50 N1 2py 0.0001 0.0030 -0.0019 -0.0105 0.0000 -0.1001 -0.0316 -0.6384 -0.3602 0.3220 51 N1 2py -0.0016 0.0017 -0.0013 -0.0067 0.0037 -0.0720 -0.0384 -0.5276 -0.3805 0.3230 52 N1 2pz 0.0002 0.0022 -0.0015 -0.0093 0.0000 -0.0821 -0.0245 -0.5107 -0.3012 0.2577 53 N1 2pz -0.0020 0.0064 -0.0017 -0.0057 -0.0008 -0.0804 -0.0279 -0.6322 -0.3157 0.2973 54 N2 1s 0.0010 -0.0012 -0.0016 0.0019 0.0010 0.0126 -0.0088 0.0743 -0.0855 0.0739 55 N2 2px -0.0002 -0.0017 -0.0020 0.0059 0.0016 0.0570 -0.0416 0.3552 -0.4315 0.3704 56 N2 2px 0.0007 -0.0010 -0.0027 0.0039 -0.0032 0.0407 -0.0411 0.2899 -0.5099 0.4328 57 N2 2pz 0.0002 0.0011 0.0015 -0.0046 -0.0007 -0.0404 0.0280 -0.2455 0.3138 -0.2607 58 N2 2pz -0.0009 0.0033 0.0018 -0.0030 0.0003 -0.0398 0.0320 -0.3058 0.3317 -0.3011 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1870 -0.1547 -0.1423 -0.0893 -0.0706 -0.0409 -0.0111 Occ. No. 1.1160 1.0107 1.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0006 0.0000 0.0003 -0.0352 0.0000 0.0159 -0.0537 0.0007 -0.0001 0.0029 2 FE 1s -0.0007 0.0000 0.0009 -0.0830 0.0000 0.0269 -0.1225 0.0014 -0.0004 0.0077 3 FE 1s -0.0021 -0.0001 -0.0002 -0.0583 -0.0003 0.0657 -0.1113 0.0016 0.0002 0.0002 4 FE 1s 0.0506 -0.0010 -0.0022 0.5364 0.0054 -0.1197 1.0459 -0.0100 -0.0086 -1.1387 5 FE 1s -0.0100 0.0004 0.0008 0.0497 -0.0004 0.7962 2.6069 -0.0177 0.0133 -0.3154 6 FE 1s -0.0027 0.0000 0.0000 0.9428 -0.0032 -0.4325 -1.7751 0.0107 -0.0033 0.3793 7 FE 2px 0.0000 -0.0029 -0.0007 0.0000 0.0055 0.0000 0.0000 0.0048 0.0018 0.0002 8 FE 2px 0.0000 -0.0207 -0.0052 0.0001 0.0401 0.0000 0.0002 0.0346 0.0131 0.0014 9 FE 2px 0.0000 0.0067 0.0110 0.0000 -0.0187 -0.0001 0.0002 0.0271 0.0147 0.0006 10 FE 2px -0.0002 0.0075 -0.0199 -0.0004 0.5460 0.0040 -0.0086 -1.0359 0.1309 -0.0126 11 FE 2px -0.0004 -0.0552 -0.0554 -0.0002 -1.8991 -0.0078 0.0152 1.4300 -0.7425 0.0359 12 FE 2pz 0.0010 0.0000 0.0000 0.0003 0.0000 -0.0053 0.0033 0.0000 0.0000 -0.0096 13 FE 2pz 0.0070 0.0000 0.0003 0.0024 0.0002 -0.0386 0.0239 -0.0003 -0.0002 -0.0702 14 FE 2pz 0.0031 0.0001 0.0000 0.0466 -0.0001 0.0205 0.0713 -0.0006 0.0002 -0.0275 15 FE 2pz -0.0221 0.0003 0.0001 -0.4297 -0.0001 -0.4586 -0.7113 0.0046 0.0001 1.0699 16 FE 2pz 0.0142 0.0000 -0.0003 0.4282 -0.0051 2.3274 0.5371 0.0052 0.0074 -3.0421 17 FE 3d0 1.2162 0.0010 -0.0166 -0.0199 0.0000 -0.0281 -0.0287 0.0004 0.0010 -0.1117 18 FE 3d0 0.3740 0.0000 -0.0037 -0.0170 0.0000 -0.0050 -0.0299 0.0002 0.0004 -0.1298 19 FE 3d0 0.0202 -0.0003 0.0003 0.0959 -0.0003 -0.3669 0.3598 -0.0065 -0.0061 1.4525 20 FE 3d1+ 0.0041 1.2119 0.3427 0.0000 0.0094 0.0001 -0.0002 -0.0411 0.0874 0.0010 21 FE 3d1+ 0.0009 0.3330 0.0855 0.0000 -0.0331 -0.0001 0.0003 0.0463 0.0265 0.0007 22 FE 3d1+ -0.0007 -0.0781 -0.0626 0.0002 0.2569 0.0005 0.0001 0.1910 -0.1088 -0.0101 23 FE 3d2+ -0.0159 0.3202 -1.2166 0.0004 0.0233 -0.0001 0.0008 0.0576 0.0447 0.0011 24 FE 3d2+ -0.0054 0.0962 -0.3359 -0.0003 0.0163 0.0005 -0.0008 -0.0370 0.0501 0.0015 25 FE 3d2+ 0.0008 0.0814 0.0953 0.0002 -0.0859 -0.0024 0.0051 0.9340 -0.4085 -0.0128 26 FE 4f0 -0.0019 -0.0002 -0.0001 -0.0008 0.0001 0.0007 -0.0014 0.0006 0.0005 0.0039 27 FE 4f1+ 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ -0.0001 -0.0003 -0.0012 0.0001 0.0000 -0.0003 0.0000 -0.0011 -0.0027 -0.0007 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0197 -0.0309 -0.0224 0.0151 -0.0040 -0.0218 0.0419 -0.0385 0.0455 -0.0015 31 H1 1s 0.0052 -0.0448 -0.0426 -0.0610 -0.0757 0.0294 -0.1747 0.3705 -0.2437 -0.1109 32 H2 1s 0.0394 0.0308 0.0216 0.0306 0.0045 -0.0441 0.0850 0.0372 -0.0467 -0.0041 33 H2 1s 0.0114 0.0450 0.0425 -0.1232 0.0753 0.0609 -0.3560 -0.3640 0.2398 -0.2291 34 O1 1s 0.0063 -0.0426 -0.0467 0.0400 -0.0382 -0.0394 0.0596 -0.0504 0.0334 -0.0285 35 O1 1s -0.0252 0.0598 0.0777 -0.1271 0.2053 0.1245 -0.2252 0.0441 -0.0295 0.0498 36 O1 2px 0.0297 -0.0656 -0.0570 -0.0256 0.0617 0.0222 -0.0288 0.1066 -0.1029 -0.0235 37 O1 2px 0.0383 -0.0713 -0.0632 0.0040 0.1207 0.0509 0.0118 0.0703 -0.1450 -0.0046 38 O1 2px 0.0144 0.0014 0.0031 0.2486 0.4318 -0.0949 0.7128 -1.8747 1.3497 -0.0546 39 O23 1s 0.0137 0.0427 0.0464 0.0805 0.0388 -0.0789 0.1204 0.0484 -0.0331 -0.0553 40 O23 1s -0.0525 -0.0593 -0.0766 -0.2558 -0.2064 0.2478 -0.4517 -0.0369 0.0290 0.0959 41 O23 2px -0.0301 0.0696 -0.1144 0.0259 0.1075 -0.0217 0.0291 -0.0551 -0.1239 0.0244 42 O23 2px -0.0390 0.0700 -0.1095 -0.0038 0.0730 -0.0502 -0.0120 -0.0933 -0.1831 0.0051 43 O23 2px -0.0139 0.0804 0.0594 -0.2517 0.7463 0.1027 -0.7340 -0.3688 0.9275 0.0113 44 O23 2py -0.0518 -0.1156 0.0022 0.0456 0.0098 -0.0396 0.0533 0.1541 -0.0496 0.0375 45 O23 2py -0.0669 -0.1220 -0.0074 -0.0055 0.0986 -0.0886 -0.0176 0.1358 -0.0660 0.0010 46 O23 2py -0.0252 -0.0442 -0.0298 -0.4377 0.0608 0.1790 -1.2749 -1.9281 1.0353 0.0887 47 N1 1s -0.0006 -0.0161 -0.0134 -0.0607 0.0213 -0.0319 -0.0719 0.0043 0.0116 -0.0244 48 N1 2px -0.0015 0.0522 0.0347 0.0395 -0.1093 -0.0396 0.0825 -0.1926 -0.2656 -0.0610 49 N1 2px 0.0087 0.0839 0.0860 -0.0051 -0.0157 -0.2082 0.1323 -0.9502 -0.6351 -0.0284 50 N1 2py -0.0023 0.0738 0.0779 0.0694 0.0425 -0.0682 0.1453 0.0917 0.2494 -0.0888 51 N1 2py 0.0148 0.1182 0.1114 -0.0063 0.1781 -0.3614 0.2416 0.4721 0.6211 -0.0017 52 N1 2pz 0.0140 0.0670 0.0585 0.0855 0.0113 0.1625 0.1505 -0.0977 -0.1217 0.4015 53 N1 2pz -0.0118 0.0973 0.0945 0.0514 0.0868 0.1562 0.1572 -0.3001 -0.3425 1.0217 54 N2 1s -0.0002 0.0161 0.0134 -0.0304 -0.0211 -0.0161 -0.0359 -0.0034 -0.0126 -0.0129 55 N2 2px 0.0021 0.0901 0.0847 -0.0401 -0.0183 0.0388 -0.0838 -0.0148 0.0798 0.0475 56 N2 2px -0.0069 0.1447 0.1398 0.0041 0.1452 0.2081 -0.1394 -0.0616 0.2151 -0.0154 57 N2 2pz 0.0066 -0.0671 -0.0585 0.0429 -0.0116 0.0807 0.0763 0.0956 0.1196 0.1983 58 N2 2pz -0.0072 -0.0974 -0.0943 0.0255 -0.0862 0.0758 0.0813 0.2971 0.3382 0.5033 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0087 0.0045 0.0533 0.0575 0.1269 0.1474 0.1834 0.2112 0.2188 0.2880 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0003 -0.0074 0.0016 0.1766 0.0001 -0.0108 0.0187 -0.0002 -0.0005 0.0006 2 FE 1s 0.0005 0.0162 0.0032 0.3483 0.0002 -0.0715 0.0284 -0.0008 -0.0011 0.0011 3 FE 1s 0.0013 -0.1460 0.0057 0.6152 -0.0001 0.1960 0.0997 0.0013 -0.0016 0.0027 4 FE 1s -0.0407 3.4452 -0.0307 -4.2622 -0.0102 -6.1946 1.3609 0.0024 -0.0087 -0.0255 5 FE 1s 0.0074 -2.0876 0.0292 3.3214 0.0053 2.0084 -0.9133 -0.0066 0.0085 0.0031 6 FE 1s 0.0053 0.1075 -0.0066 -0.6109 -0.0009 0.2819 0.2541 0.0036 -0.0011 0.0015 7 FE 2px -0.0097 0.0000 -0.0032 0.0001 -0.0275 0.0000 -0.0002 0.0078 0.0009 0.0172 8 FE 2px -0.0710 0.0000 -0.0237 0.0004 -0.2019 0.0002 -0.0014 0.0576 0.0067 0.1271 9 FE 2px -0.0252 0.0001 0.0106 0.0000 -0.1555 -0.0003 -0.0009 0.0523 0.0544 0.0836 10 FE 2px 0.5704 0.0002 0.0368 -0.0033 2.4463 0.0035 0.0143 -0.7928 -1.1542 0.1028 11 FE 2px -2.0973 -0.0045 -1.4552 0.0190 0.0283 0.0001 0.0014 0.0332 0.8383 -1.5139 12 FE 2pz -0.0002 0.0148 0.0001 0.0051 0.0000 0.0294 0.0023 0.0001 0.0002 0.0000 13 FE 2pz -0.0016 0.1082 0.0010 0.0371 0.0002 0.2159 0.0170 0.0008 0.0015 -0.0001 14 FE 2pz -0.0003 0.0039 0.0005 0.0415 0.0003 0.1498 -0.0297 -0.0002 0.0013 -0.0006 15 FE 2pz 0.0211 -1.1314 -0.0165 -1.0019 0.0007 -0.5114 -0.8306 -0.0079 -0.0098 0.0096 16 FE 2pz -0.0591 1.3821 0.0138 0.4399 -0.0009 -0.5883 -0.0113 -0.0016 -0.0003 -0.0032 17 FE 3d0 -0.0021 -0.0977 0.0007 0.0500 -0.0006 -0.0996 0.1400 0.0012 -0.0011 0.0002 18 FE 3d0 -0.0028 0.0106 -0.0001 -0.0888 -0.0011 -0.1150 0.2240 0.0037 -0.0017 -0.0005 19 FE 3d0 0.0357 -0.2236 0.0032 1.1171 0.0171 1.2897 -4.3560 -0.0515 0.0246 -0.0009 20 FE 3d1+ -0.0372 0.0004 -0.0160 -0.0002 -0.0679 0.0003 0.0007 -0.0656 0.0828 -0.0813 21 FE 3d1+ -0.0331 -0.0001 -0.0257 0.0002 0.0978 -0.0002 0.0020 -0.1315 0.0506 -0.0654 22 FE 3d1+ 0.6506 -0.0005 0.9374 -0.0095 0.1075 -0.0089 -0.0220 2.0669 0.3683 1.3955 23 FE 3d2+ -0.0446 0.0003 -0.0356 -0.0008 0.0374 0.0005 0.0018 -0.1538 0.0279 0.0733 24 FE 3d2+ -0.0527 0.0004 -0.0659 0.0034 -0.0653 0.0012 0.0010 -0.1515 -0.0635 0.0474 25 FE 3d2+ 0.9044 0.0014 0.9803 -0.0081 0.1974 -0.0064 -0.0383 3.2194 -0.3562 -2.0461 26 FE 4f0 -0.0005 -0.0017 0.0003 0.0036 0.0008 -0.0015 -0.0010 0.0000 0.0001 0.0008 27 FE 4f1+ -0.0023 -0.0005 0.0033 -0.0008 -0.0014 0.0000 0.0003 0.0008 0.0055 0.0021 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0004 -0.0025 -0.0039 -0.0055 29 FE 4f3+ 0.0006 0.0020 -0.0001 0.0009 -0.0005 -0.0061 0.0020 -0.0008 0.0002 0.0004 30 H1 1s -0.0088 0.0727 0.0393 -0.0620 0.0146 0.0780 -0.0380 -0.0158 0.1762 -0.0217 31 H1 1s -0.1757 0.2153 0.0664 -0.4583 0.2307 0.8422 -0.1634 0.0881 2.3538 -0.7225 32 H2 1s 0.0082 0.1458 -0.0408 -0.1230 -0.0139 0.1576 -0.0784 0.0154 -0.1756 0.0221 33 H2 1s 0.1671 0.4441 -0.0794 -0.9167 -0.2275 1.7070 -0.3452 -0.0836 -2.3575 0.7409 34 O1 1s 0.0429 0.0218 0.0314 -0.0729 0.0506 0.0710 0.0267 -0.0228 0.0367 -0.0774 35 O1 1s -0.0935 -0.0560 -0.1040 0.2792 -0.5574 -0.6284 -0.0846 0.0813 -0.3456 1.1300 36 O1 2px 0.0131 -0.0822 -0.0716 -0.0663 0.0250 0.0202 0.0229 -0.0516 -0.2220 0.0439 37 O1 2px 0.0487 -0.1803 -0.1686 -0.0135 0.0992 0.0133 -0.0426 -0.2009 -0.7248 0.0050 38 O1 2px 0.7463 0.8520 0.7572 0.4234 -0.3891 -1.2969 -0.3403 -0.4972 -2.0825 2.1058 39 O23 1s -0.0451 0.0430 -0.0330 -0.1450 -0.0510 0.1425 0.0520 0.0248 -0.0358 0.0773 40 O23 1s 0.0969 -0.1125 0.1104 0.5564 0.5560 -1.2565 -0.1592 -0.0908 0.3399 -1.1306 41 O23 2px -0.1279 0.0817 -0.1520 0.0688 -0.0180 -0.0195 -0.0258 0.2163 -0.0963 0.0812 42 O23 2px -0.1991 0.1801 -0.3243 0.0190 0.0579 -0.0103 0.0362 0.5561 -0.2728 0.0581 43 O23 2px 2.4424 -0.8348 2.9882 -0.4658 -1.0841 1.3024 0.3137 1.4540 -1.7000 1.1396 44 O23 2py 0.0903 0.1420 0.0073 0.1147 0.0395 -0.0316 -0.0376 -0.1854 -0.2037 0.0078 45 O23 2py 0.1695 0.3122 -0.0063 0.0246 0.0806 -0.0136 0.0794 -0.5499 -0.6876 -0.0185 46 O23 2py -0.5413 -1.4533 -0.8714 -0.7421 0.1735 2.2639 0.6012 -1.3822 -1.4330 1.7959 47 N1 1s -0.0183 0.1041 -0.0257 0.0762 -0.0629 0.0360 0.0365 0.0089 -0.0054 -0.0731 48 N1 2px 0.3642 -0.0814 -0.1557 -0.1165 -0.1616 -0.0395 -0.0712 -0.1440 0.1017 0.0314 49 N1 2px 1.0161 -0.2330 -0.8017 -0.4088 -0.6193 -0.3308 -0.9694 -1.9007 0.5941 1.0044 50 N1 2py 0.0221 -0.1383 -0.0589 -0.2023 0.1181 -0.0680 -0.1277 0.1008 -0.0724 -0.0983 51 N1 2py 0.3202 -0.3949 0.1412 -0.7151 1.2453 -0.5799 -1.7324 1.3242 -0.3021 -0.0463 52 N1 2pz -0.0841 -0.0298 0.2263 -0.2176 -0.0305 -0.0073 0.2866 -0.0506 -0.1026 -0.1412 53 N1 2pz -0.2711 -0.2296 0.8543 -1.3421 0.4089 -0.6843 2.4173 -0.7067 -0.3668 0.0832 54 N2 1s 0.0174 0.0518 0.0274 0.0375 0.0630 0.0178 0.0188 -0.0084 0.0058 0.0732 55 N2 2px 0.2043 0.0818 -0.1249 0.1180 0.0217 0.0393 0.0734 0.0178 -0.0127 -0.0681 56 N2 2px 0.7844 0.2332 -0.2625 0.4123 0.7605 0.3300 0.9944 0.2309 0.0307 0.4624 57 N2 2pz 0.0951 -0.0130 -0.2309 -0.1055 0.0288 -0.0046 0.1434 0.0554 0.1018 0.1405 58 N2 2pz 0.2939 -0.1077 -0.8754 -0.6566 -0.4224 -0.3457 1.1973 0.7495 0.3486 -0.0829 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.3410 0.6513 0.7802 0.8328 0.9079 1.1511 1.1939 1.2354 1.2763 1.3167 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.1195 0.0445 0.0003 0.0019 -0.0003 -0.0002 -0.0132 0.0000 -0.0003 0.0185 2 FE 1s 0.2294 0.1853 0.0011 0.0703 0.0010 -0.0014 -0.0315 -0.0004 -0.0015 0.0890 3 FE 1s 0.4897 -0.2364 -0.0012 -0.2731 -0.0066 0.0028 -0.0563 0.0010 0.0026 -0.1513 4 FE 1s -3.6354 2.3148 0.0054 0.0121 0.0076 0.0118 1.8856 -0.0085 -0.0070 1.3624 5 FE 1s -0.2199 -0.4371 -0.0013 -0.0193 -0.0040 0.0072 0.4509 0.0017 0.0090 -0.6151 6 FE 1s 0.3109 -0.2138 -0.0005 -0.0026 0.0005 -0.0028 -0.2443 -0.0001 -0.0024 0.1340 7 FE 2px -0.0001 0.0001 -0.0269 0.0002 -0.0139 -0.0118 0.0001 -0.0148 0.0036 -0.0003 8 FE 2px -0.0008 0.0006 -0.2027 0.0017 -0.1050 -0.0906 0.0004 -0.1135 0.0280 -0.0020 9 FE 2px -0.0002 -0.0003 0.1228 -0.0007 0.0500 0.0937 -0.0006 0.0856 -0.0091 0.0018 10 FE 2px -0.0030 0.0007 -0.0768 -0.0039 0.0895 -0.8500 0.0054 0.0231 0.3663 0.0081 11 FE 2px 0.0081 -0.0016 0.6144 -0.0103 0.6321 0.4711 0.0006 0.3012 -0.7191 -0.0092 12 FE 2pz -0.0186 0.0383 0.0001 -0.0020 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0026 13 FE 2pz -0.1372 0.2871 0.0006 -0.0150 -0.0002 -0.0001 -0.0434 0.0002 0.0001 -0.0205 14 FE 2pz -0.1831 -0.1383 -0.0002 0.1227 0.0020 -0.0002 0.0439 -0.0002 -0.0003 0.0287 15 FE 2pz 2.6446 -0.0703 0.0002 -0.0977 -0.0026 -0.0073 -0.9298 0.0026 -0.0002 -0.3337 16 FE 2pz -0.3315 -0.5039 -0.0023 -0.7563 -0.0111 0.0032 0.1068 0.0034 0.0101 -0.9903 17 FE 3d0 0.0307 -0.2268 0.0006 0.8313 0.0136 -0.0018 0.1046 -0.0005 0.0004 -0.0620 18 FE 3d0 0.1482 0.3717 -0.0015 -1.5636 -0.0246 0.0036 -0.1271 0.0006 -0.0009 0.1564 19 FE 3d0 -1.8233 -0.6646 0.0020 2.0385 0.0329 -0.0084 -0.2340 0.0040 0.0078 -1.2355 20 FE 3d1+ 0.0003 -0.0008 0.3312 0.0048 -0.4550 -0.5300 0.0067 0.0383 -0.1935 -0.0067 21 FE 3d1+ 0.0010 0.0023 -1.0168 -0.0070 0.8263 1.2849 -0.0159 -0.0732 0.4040 0.0160 22 FE 3d1+ -0.0061 -0.0042 1.0782 0.0099 -0.7568 -0.1954 0.0040 0.4886 -0.2072 -0.0035 23 FE 3d2+ -0.0011 -0.0008 0.0581 0.0104 -0.6184 0.4902 -0.0065 0.1107 0.1643 0.0064 24 FE 3d2+ 0.0019 0.0025 0.1433 -0.0277 1.4366 -1.1621 0.0152 -0.2529 -0.4066 -0.0168 25 FE 3d2+ 0.0018 -0.0030 -0.5639 0.0392 -2.0496 0.6856 -0.0111 0.7443 0.2586 0.0311 26 FE 4f0 0.0062 -0.0043 0.0005 0.0108 0.0004 0.0004 -0.0013 0.0006 -0.0002 0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0027 0.0030 -0.0002 0.0000 -0.0067 0.0004 28 FE 4f2+ 0.0003 0.0000 -0.0006 -0.0001 -0.0034 -0.0074 0.0001 -0.0060 0.0020 -0.0005 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0015 0.0001 0.0001 0.0001 -0.0006 0.0002 0.0030 30 H1 1s 0.0298 0.0837 0.1702 -0.0899 0.0362 -0.4430 0.7672 0.0763 0.7531 0.1148 31 H1 1s 1.4552 -0.3387 -0.1445 0.1125 0.2240 1.1910 -1.3778 -0.0546 -1.5630 -0.4363 32 H2 1s 0.0577 0.1682 -0.1704 -0.1766 -0.0421 0.4668 1.5375 -0.0816 -0.7430 0.1602 33 H2 1s 2.8753 -0.6760 0.1432 0.2312 -0.2182 -1.2308 -2.7588 0.0658 1.5545 -0.7267 34 O1 1s -0.0290 -0.0138 0.0184 0.0132 -0.0007 -0.1760 0.0217 -0.0152 0.0257 0.0249 35 O1 1s -0.0519 -0.0368 0.2483 -0.1206 0.0820 -0.0666 0.2183 -0.0131 0.3329 -0.0095 36 O1 2px -0.2478 0.0906 0.0847 -0.0380 -0.0654 -0.0129 -0.2534 0.0601 -0.3774 -0.0976 37 O1 2px -0.7252 0.0354 0.1158 0.0998 0.0157 -0.5083 0.2338 -0.1417 0.2692 0.1917 38 O1 2px -1.4590 0.2693 -0.0019 0.1363 -0.0633 -1.0779 0.7961 -0.1288 1.0911 0.0703 39 O23 1s -0.0598 -0.0276 -0.0186 0.0277 0.0023 0.1760 0.0384 0.0147 -0.0265 0.0506 40 O23 1s -0.0864 -0.0725 -0.2490 -0.2359 -0.0882 0.0749 0.4409 0.0121 -0.3291 -0.0373 41 O23 2px 0.2462 -0.0901 -0.2270 0.0355 0.2143 -0.0346 0.2592 0.0457 -0.1645 0.0802 42 O23 2px 0.7200 -0.0353 0.3420 -0.1007 -0.1903 -0.1473 -0.2322 0.0258 0.1052 -0.1803 43 O23 2px 1.4334 -0.2682 -0.6071 -0.1111 -1.5050 -0.5103 -0.7983 0.0061 0.9194 -0.0042 44 O23 2py 0.4267 -0.1576 0.2284 0.0683 -0.1983 0.0134 0.4457 0.0406 -0.3394 0.1480 45 O23 2py 1.2481 -0.0595 -0.0648 -0.1794 0.1207 -0.5059 -0.3970 -0.1756 0.2553 -0.3267 46 O23 2py 2.4938 -0.4625 0.3455 -0.2549 0.7862 -0.9732 -1.3708 -0.1464 0.7192 -0.0610 47 N1 1s -0.0282 0.1299 -0.1226 0.0441 -0.0506 -0.0192 -0.0025 -0.0132 0.0122 0.0248 48 N1 2px -0.0891 -0.5747 0.0325 -0.1500 0.2357 0.0206 -0.0311 1.2902 -0.7880 0.3982 49 N1 2px 0.0374 0.5078 -0.8008 0.3812 0.2554 0.0305 -0.1209 -1.2304 0.6919 -0.3684 50 N1 2py -0.1550 -0.9966 0.6930 -0.2572 0.1632 0.3807 -0.0663 -1.0405 0.0397 0.6546 51 N1 2py 0.0625 0.8735 -0.7413 0.6814 -0.7236 -0.0829 -0.2053 0.8600 0.2683 -0.5815 52 N1 2pz -0.0784 -0.5069 0.3942 -0.2502 0.2132 0.2638 0.2190 0.5623 0.4974 -1.3959 53 N1 2pz 0.7776 1.4762 -0.8088 -0.0460 -0.1825 -0.1423 -0.0020 -0.5231 -0.1534 1.9509 54 N2 1s -0.0144 0.0645 0.1233 0.0206 0.0514 0.0192 -0.0013 0.0131 -0.0127 0.0120 55 N2 2px 0.0896 0.5727 0.6220 0.1431 0.2638 0.3420 0.0317 -0.2520 -0.3490 -0.3709 56 N2 2px -0.0393 -0.5017 -1.0487 -0.3757 -0.5171 -0.0504 0.1160 0.1256 0.5720 0.3443 57 N2 2pz -0.0395 -0.2517 -0.3967 -0.1208 -0.2186 -0.2590 0.1127 -0.5561 -0.4764 -0.6863 58 N2 2pz 0.3900 0.7351 0.8138 -0.0286 0.1803 0.1419 0.0003 0.5133 0.1268 0.9579 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.3251 1.3322 1.4405 1.6442 2.3044 2.4590 2.7248 2.7725 3.3545 5.0885 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0005 0.0000 0.0003 0.0557 -0.3830 0.0002 -0.5987 -0.0055 -0.7328 0.0054 2 FE 1s 0.0029 0.0001 0.0008 0.0822 -1.5400 0.0008 -2.4521 -0.0228 -3.3725 0.0266 3 FE 1s -0.0051 -0.0006 0.0012 0.4889 1.3162 -0.0003 2.0986 0.0198 4.1508 -0.0365 4 FE 1s 0.0322 0.0004 -0.0084 -3.0428 -1.5898 -0.0011 -0.8523 -0.0095 -4.9543 0.1286 5 FE 1s -0.0173 0.0015 -0.0006 0.1528 1.1684 0.0000 0.4651 0.0047 0.9098 -0.0341 6 FE 1s 0.0039 -0.0007 0.0007 0.1467 -0.1537 -0.0001 0.0556 0.0005 -0.0243 -0.0033 7 FE 2px 0.0042 -0.0103 0.0870 -0.0004 0.0000 0.2075 0.0006 -0.0556 -0.0001 -0.0013 8 FE 2px 0.0318 -0.0796 0.6744 -0.0029 0.0001 1.6782 0.0051 -0.4561 -0.0004 -0.0126 9 FE 2px -0.0189 0.1192 -0.6233 0.0029 0.0001 -2.1189 -0.0052 0.4358 0.0003 0.0205 10 FE 2px -0.3167 -0.5004 0.9079 -0.0042 -0.0015 0.9939 -0.0116 1.4314 0.0003 -0.0117 11 FE 2px 0.1818 0.3117 0.4165 -0.0011 -0.0002 0.2795 -0.0021 0.2905 0.0001 -0.0159 12 FE 2pz -0.0001 0.0000 0.0001 0.0409 -0.1937 -0.0001 0.1220 0.0009 0.0134 0.0000 13 FE 2pz -0.0006 -0.0002 0.0008 0.3203 -1.5553 -0.0008 0.9992 0.0073 0.1125 0.0006 14 FE 2pz 0.0009 0.0002 -0.0014 -0.4690 1.9374 0.0009 -1.1936 -0.0089 -0.3850 -0.0003 15 FE 2pz -0.0073 -0.0007 0.0073 2.1551 -1.1700 0.0011 -0.3022 -0.0024 2.4974 -0.0329 16 FE 2pz -0.0246 0.0034 -0.0020 -0.2205 0.0360 0.0003 -0.2565 -0.0025 0.1280 0.0231 17 FE 3d0 -0.0011 0.0007 0.0005 0.1285 -0.0358 0.0000 0.0178 0.0002 0.0255 -0.0063 18 FE 3d0 0.0031 -0.0013 -0.0011 -0.2706 0.0030 0.0000 0.0772 0.0005 0.0188 0.0190 19 FE 3d0 -0.0266 0.0062 -0.0086 -2.0241 0.1068 -0.0008 -0.3265 -0.0037 -1.0165 -0.0339 20 FE 3d1+ 0.1692 -0.1749 0.1173 -0.0003 -0.0001 -0.0418 -0.0012 0.1526 0.0002 -0.0018 21 FE 3d1+ -0.3656 0.6299 -0.8969 0.0028 0.0007 0.3508 0.0079 -0.9131 -0.0006 -0.0036 22 FE 3d1+ 0.1603 0.2477 0.0494 0.0008 0.0007 -0.4356 0.0055 -0.6840 -0.0001 0.0060 23 FE 3d2+ -0.1831 -0.1374 -0.0603 -0.0001 -0.0003 0.0017 0.0002 -0.0778 -0.0003 0.0017 24 FE 3d2+ 0.4775 0.2849 0.5665 -0.0013 0.0003 -0.1312 -0.0036 0.5068 0.0004 -0.0034 25 FE 3d2+ -0.9117 0.6880 -0.9572 0.0026 -0.0015 0.7969 -0.0045 0.4592 -0.0002 -0.0203 26 FE 4f0 -0.0003 -0.0003 0.0004 0.0171 -0.0141 0.0006 -0.0352 -0.0009 0.1424 0.5574 27 FE 4f1+ 0.0002 0.0083 -0.0273 0.0004 0.0000 0.0195 0.0010 -0.0672 -0.0009 0.9490 28 FE 4f2+ 0.0001 0.0122 0.0239 0.0002 -0.0010 -0.0032 -0.0006 0.1007 -0.0006 0.7211 29 FE 4f3+ 0.0004 -0.0002 -0.0001 0.0144 -0.0201 0.0000 -0.0382 -0.0008 0.1326 -0.5183 30 H1 1s -0.6237 0.0972 -0.5387 0.3732 0.0400 0.3187 -0.0895 0.0095 0.0982 -0.0065 31 H1 1s 1.4533 0.2122 -0.2329 0.9575 0.2214 0.4991 0.1964 0.3307 0.2949 -0.0505 32 H2 1s 0.6227 -0.0972 0.5432 0.7426 0.0804 -0.3179 -0.1790 -0.0114 0.1964 0.0079 33 H2 1s -1.4721 -0.2139 0.2414 1.9104 0.4433 -0.4985 0.4000 -0.3241 0.5900 0.0061 34 O1 1s -0.0032 -0.1222 0.0534 -0.2822 -0.4542 -0.5279 -0.6854 -1.7161 0.9532 0.0155 35 O1 1s -0.1436 -0.0413 0.1227 -0.1805 -0.8532 -1.2813 -0.9923 -2.9144 1.9025 0.0381 36 O1 2px 0.2771 0.1057 -0.6679 0.5239 0.0598 0.3169 -0.1781 -0.1710 0.1907 -0.0129 37 O1 2px -0.1975 -0.4270 1.5917 -1.6437 -0.0464 -0.8253 0.4005 0.6319 -1.0888 0.0415 38 O1 2px -0.8289 -0.2536 -0.1889 -0.7347 -0.2101 -0.5753 -0.3750 -0.5446 -0.3958 0.0492 39 O23 1s 0.0056 0.1236 -0.0557 -0.5654 -0.9129 0.5290 -1.4142 1.6969 1.9060 -0.0284 40 O23 1s 0.1407 0.0440 -0.1238 -0.3631 -1.7146 1.2835 -2.0577 2.8867 3.8052 -0.0603 41 O23 2px 0.1675 -1.1114 -0.5731 -0.5200 -0.0598 0.2113 0.1792 0.0458 -0.1906 0.0132 42 O23 2px -0.1227 1.6432 1.0334 1.6360 0.0466 -0.5812 -0.4048 -0.1472 1.0891 -0.0285 43 O23 2px -1.2048 -0.5033 -1.1613 0.7380 0.2105 -0.3193 0.3815 -0.3725 0.3955 0.0093 44 O23 2py 0.2290 0.7643 -0.4457 -0.9007 -0.1030 0.2427 0.3133 -0.2190 -0.3302 -0.0161 45 O23 2py -0.1751 -1.4438 1.2606 2.8323 0.0791 -0.6138 -0.7109 0.8046 1.8865 0.0256 46 O23 2py -0.2603 -0.0070 0.4607 1.2717 0.3659 -0.4800 0.6608 -0.4009 0.6856 -0.0099 47 N1 1s -0.0039 0.0217 -0.0268 -0.0208 -0.0126 0.0029 0.0019 -0.0148 -0.0004 0.0069 48 N1 2px -0.9069 -0.0190 0.1883 0.1335 -0.0913 0.0775 0.0199 -0.0280 -0.0143 0.0034 49 N1 2px 1.0457 -0.2572 -0.2367 -0.3632 -0.1192 -0.4937 -0.1574 -0.3359 -0.1691 0.0013 50 N1 2py -0.0405 -0.1561 -0.0606 0.2323 -0.1581 0.0681 0.0346 -0.0585 -0.0248 -0.0021 51 N1 2py -0.3042 0.5315 -0.2707 -0.6300 -0.2078 0.3066 -0.2788 0.1318 -0.2930 -0.0027 52 N1 2pz 0.5393 -0.0395 0.0698 -0.0687 -0.1317 0.0699 -0.0092 -0.0598 -0.0469 0.0040 53 N1 2pz -0.5694 -0.1797 -0.1708 0.6103 0.1433 0.0773 0.2236 0.2170 -0.2623 0.0064 54 N2 1s 0.0048 -0.0218 0.0267 -0.0105 -0.0063 -0.0028 0.0007 0.0145 0.0001 -0.0195 55 N2 2px -0.5166 -0.1410 0.0389 -0.1346 0.0913 0.0977 -0.0191 -0.0652 0.0143 0.0012 56 N2 2px 0.2822 0.3273 -0.3478 0.3655 0.1197 0.0190 0.1605 -0.0490 0.1691 0.0015 57 N2 2pz -0.5913 0.0465 -0.0725 -0.0343 -0.0659 -0.0699 -0.0054 0.0595 -0.0234 -0.0058 58 N2 2pz 0.6395 0.1691 0.1777 0.3052 0.0721 -0.0773 0.1147 -0.2130 -0.1312 0.0195 Orbital 51 52 53 54 55 56 57 58 Energy 5.0888 5.1590 5.1758 5.4673 5.6435 40.2801 40.3346 56.2885 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0076 0.0046 0.0887 -0.0051 -0.0006 0.0000 0.0054 2.3947 2 FE 1s -0.0371 0.0233 0.4553 -0.0057 -0.0030 -0.0001 -0.0388 2.3097 3 FE 1s 0.0496 -0.0345 -0.6803 -0.0641 0.0043 0.0002 0.0659 -1.3361 4 FE 1s -0.1882 0.0473 1.0181 0.4145 -0.0068 0.0001 0.0417 0.9405 5 FE 1s 0.0556 -0.0033 -0.0747 -0.0758 0.0006 -0.0004 -0.1255 -0.2734 6 FE 1s 0.0040 -0.0005 -0.0147 0.0093 0.0001 0.0001 0.0321 0.0089 7 FE 2px -0.0010 0.0054 -0.0004 0.0000 0.0064 1.7578 -0.0050 0.0000 8 FE 2px -0.0090 0.0506 -0.0029 0.0004 0.0625 1.1216 -0.0032 0.0000 9 FE 2px 0.0136 -0.0549 0.0027 -0.0003 -0.0970 -0.5832 0.0017 0.0000 10 FE 2px -0.0040 -0.3262 0.0201 -0.0043 0.3624 0.1511 -0.0004 0.0000 11 FE 2px -0.0068 -0.0215 0.0011 0.0000 -0.1067 0.0320 -0.0001 0.0000 12 FE 2pz -0.0003 0.0000 -0.0004 -0.0147 0.0000 0.0050 1.7604 -0.0188 13 FE 2pz -0.0030 0.0006 -0.0030 -0.1408 -0.0002 0.0032 1.1341 -0.0323 14 FE 2pz 0.0038 0.0012 0.0629 0.2600 0.0000 -0.0017 -0.6113 0.0633 15 FE 2pz 0.0376 -0.0250 -0.6463 -0.8098 0.0031 0.0007 0.2380 -0.2448 16 FE 2pz -0.0342 -0.0033 0.0020 0.0679 -0.0002 -0.0001 -0.0417 0.0014 17 FE 3d0 0.0096 -0.0007 -0.0171 -0.0079 0.0002 0.0000 0.0049 -0.0024 18 FE 3d0 -0.0296 0.0013 0.0306 0.0036 -0.0004 0.0000 0.0093 -0.0125 19 FE 3d0 0.0611 0.0138 0.3030 0.1467 -0.0013 -0.0004 -0.1281 0.1607 20 FE 3d1+ -0.0010 -0.0319 0.0021 -0.0004 0.0175 -0.0058 0.0000 0.0000 21 FE 3d1+ -0.0044 0.2093 -0.0129 0.0025 -0.1528 0.0500 -0.0001 0.0000 22 FE 3d1+ 0.0011 0.1236 -0.0042 0.0007 0.4117 -0.0409 0.0001 0.0000 23 FE 3d2+ 0.0011 0.0196 -0.0013 0.0002 -0.0139 0.0012 0.0000 0.0000 24 FE 3d2+ -0.0015 -0.1296 0.0081 -0.0016 0.1168 -0.0187 0.0001 0.0000 25 FE 3d2+ -0.0070 0.0140 -0.0022 0.0015 -0.6699 0.0523 -0.0002 0.0000 26 FE 4f0 -0.8543 0.0374 0.9631 0.1212 -0.0124 0.0000 -0.0012 0.0058 27 FE 4f1+ 0.6185 -0.8457 0.0337 -0.0102 0.0095 -0.0029 0.0000 0.0000 28 FE 4f2+ 0.4434 1.1289 -0.0691 0.0135 0.0348 0.0021 0.0000 0.0000 29 FE 4f3+ 0.8312 0.0649 1.0052 0.1093 -0.0011 0.0001 -0.0012 0.0045 30 H1 1s -0.0058 0.0254 -0.0358 -0.0176 -0.0474 0.0226 -0.0046 -0.0058 31 H1 1s -0.0030 0.0674 -0.0972 -0.1499 -0.0191 0.0446 0.0175 -0.0719 32 H2 1s 0.0019 -0.0304 -0.0667 -0.0364 0.0479 -0.0226 -0.0090 -0.0117 33 H2 1s 0.0642 -0.0756 -0.1835 -0.3023 0.0206 -0.0444 0.0355 -0.1438 34 O1 1s 0.0128 0.2034 -0.2354 -0.0596 0.0896 0.0007 -0.0002 -0.0390 35 O1 1s 0.0271 0.3582 -0.4777 -0.1532 0.2732 -0.0585 0.0376 -0.1183 36 O1 2px -0.0060 0.0674 -0.0643 -0.0326 -0.0211 0.0243 -0.0081 -0.0102 37 O1 2px 0.0101 -0.2459 0.3310 0.1954 0.1105 -0.0789 -0.0079 0.1082 38 O1 2px -0.0077 0.0182 0.0845 0.1574 0.2428 -0.0625 -0.0325 0.1100 39 O23 1s -0.0007 -0.2375 -0.4349 -0.1257 -0.0856 -0.0007 -0.0005 -0.0780 40 O23 1s -0.0098 -0.4276 -0.8927 -0.3174 -0.2654 0.0588 0.0747 -0.2365 41 O23 2px 0.0047 0.0390 0.0583 0.0338 0.0116 0.0122 0.0080 0.0102 42 O23 2px 0.0029 -0.1021 -0.3106 -0.1994 -0.0034 -0.0479 0.0083 -0.1082 43 O23 2px 0.0402 0.0895 -0.0906 -0.1563 -0.1470 -0.0740 0.0328 -0.1100 44 O23 2py -0.0163 0.0651 0.1016 0.0587 -0.0322 0.0210 0.0139 0.0176 45 O23 2py 0.0525 -0.2752 -0.5340 -0.3468 0.1356 -0.0634 0.0143 -0.1875 46 O23 2py 0.0532 -0.0367 -0.1442 -0.2742 0.3668 -0.0291 0.0566 -0.1905 47 N1 1s 0.0278 -0.0094 -0.1926 1.6714 -1.2258 -0.0085 -0.0259 -0.0046 48 N1 2px 0.0033 0.0082 -0.0147 0.0934 -0.0453 0.0069 0.0074 0.0025 49 N1 2px -0.0025 0.0282 0.0440 -0.1059 0.0300 -0.0543 -0.0036 0.0506 50 N1 2py -0.0005 0.0093 -0.0254 0.1616 -0.0986 0.0064 0.0129 0.0044 51 N1 2py 0.0053 -0.0050 0.0810 -0.1835 -0.0670 0.0298 -0.0067 0.0876 52 N1 2pz 0.0051 0.0081 -0.0037 0.1209 -0.0669 0.0068 0.0069 0.0064 53 N1 2pz -0.0363 -0.0356 0.0033 -0.0436 -0.0354 0.0053 0.0313 0.0202 54 N2 1s -0.0130 -0.0354 -0.0817 0.8327 1.2314 0.0084 -0.0130 -0.0023 55 N2 2px 0.0008 0.0167 0.0125 -0.0928 -0.1088 0.0090 -0.0075 -0.0025 56 N2 2px -0.0024 -0.0007 -0.0461 0.1062 -0.0417 -0.0013 0.0038 -0.0506 57 N2 2pz -0.0028 -0.0104 -0.0004 0.0602 0.0672 -0.0068 0.0035 0.0032 58 N2 2pz -0.0077 0.0408 -0.0015 -0.0213 0.0351 -0.0052 0.0157 0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1109 -1.5367 -0.9098 -0.7961 -0.7474 -0.7161 0.0000 0.0000 -0.1550 -0.0707 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0060 0.9857 0.0000 0.0000 1 FE 2py -0.1580 -0.0091 0.0130 -0.0116 -0.0045 0.0000 0.0009 0.0024 0.0055 -0.0047 2 FE 2py -1.0475 -0.0636 0.0930 -0.0827 -0.0321 -0.0001 0.0064 0.0176 0.0402 -0.0345 3 FE 2py -0.5510 -0.0197 0.0319 -0.0658 -0.0492 -0.0003 -0.0108 -0.0065 -0.0187 -0.0268 4 FE 2py -0.0049 0.0470 -0.0746 0.1104 0.0596 0.0004 0.0183 -0.0071 0.5439 1.0364 5 FE 2py -0.0002 -0.0025 -0.0070 0.2225 0.2129 0.0019 0.0535 0.0466 -1.8958 -1.4396 6 FE 3d2- -0.0008 -0.0201 0.0432 0.0887 -0.0348 -0.0008 -1.2111 0.3787 -0.0224 0.0548 7 FE 3d2- -0.0005 -0.0174 0.0182 0.0850 -0.0114 -0.0005 -0.3198 0.1072 -0.0161 -0.0376 8 FE 3d2- 0.0012 -0.0076 0.0444 0.1747 0.1454 0.0008 0.0939 0.0674 0.0874 0.9330 9 FE 3d1- -0.0012 -0.0319 0.1206 0.0497 0.0780 0.0010 -0.4022 -1.2076 0.0086 0.0408 10 FE 3d1- -0.0005 -0.0308 0.0644 0.0663 0.0905 0.0012 -0.0972 -0.3167 -0.0333 -0.0467 11 FE 3d1- -0.0017 0.0010 0.0279 0.1437 0.1462 0.0014 0.0609 0.0712 0.2558 -0.1880 12 FE 4f3- 0.0019 0.0001 0.0000 0.0004 0.0004 -0.0035 0.0001 0.0001 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0023 -0.0014 0.0038 0.0000 -0.0012 -0.0002 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0012 -0.0036 0.0002 -0.0001 0.0000 -0.0004 0.0000 -0.0002 0.0012 15 H2 1s -0.0002 -0.1722 -0.3298 -0.0190 0.0715 0.0007 -0.0353 -0.0463 0.0075 -0.0673 16 H2 1s -0.0012 -0.0213 -0.1362 -0.1607 -0.0908 -0.0007 -0.0708 -0.0675 0.1308 0.6382 17 O1 2py -0.0008 0.0038 -0.0692 0.2771 -0.3682 -0.3631 0.0459 -0.0603 0.0511 0.0715 18 O1 2py -0.0016 0.0012 -0.0533 0.2178 -0.3186 -0.3071 0.0421 -0.0632 0.0082 0.0853 19 O1 2py -0.0002 0.0008 -0.0104 -0.0982 -0.1842 -0.0882 -0.0389 -0.0443 0.3546 -0.3650 20 O23 1s -0.0067 0.6251 -0.0950 -0.0502 0.0174 -0.0001 -0.0786 -0.0658 0.0667 -0.0872 21 O23 1s 0.0103 -0.7355 0.1699 -0.0158 -0.1764 -0.0019 0.1287 0.0924 -0.3573 0.0744 22 O23 2px 0.0040 0.0238 0.4053 -0.2147 0.2680 -0.6130 0.0056 0.1011 0.0091 -0.1548 23 O23 2px 0.0033 0.0024 0.3351 -0.1961 0.2094 -0.5182 0.0146 0.1083 0.0975 -0.1366 24 O23 2px 0.0001 0.0105 0.0632 -0.0083 0.0733 -0.1477 0.0310 0.0370 0.0655 1.9458 25 O23 2py 0.0053 0.0493 0.5608 0.1927 -0.3022 0.3527 0.1014 0.0547 0.1188 -0.1254 26 O23 2py 0.0019 0.0075 0.4710 0.1046 -0.2991 0.2975 0.1093 0.0615 0.1862 -0.0660 27 O23 2py 0.0000 0.0195 0.0892 -0.2088 -0.2478 0.0836 -0.0240 -0.0241 0.8172 2.6360 28 N1 1s -0.0028 -0.0014 0.0101 0.1492 0.1251 0.0010 0.0216 0.0235 0.0368 -0.0064 29 N1 2px 0.0019 0.0004 -0.0236 -0.3802 -0.3186 -0.0074 -0.0730 -0.0626 0.0420 -0.0912 30 N1 2px 0.0015 0.0041 -0.0307 -0.3997 -0.3198 0.0003 -0.1063 -0.1020 0.1763 -0.4698 31 N1 2py 0.0032 0.0019 -0.0415 -0.6513 -0.5402 -0.0016 -0.1174 -0.1174 -0.0615 0.0842 32 N1 2py 0.0048 -0.0094 -0.0356 -0.8029 -0.6617 -0.0067 -0.2042 -0.1896 0.1863 0.3989 33 N1 2pz 0.0028 0.0006 -0.0312 -0.5487 -0.4413 -0.0034 -0.0956 -0.0994 0.0197 0.1662 34 N1 2pz 0.0033 -0.0010 -0.0380 -0.5798 -0.5111 -0.0043 -0.1560 -0.1445 0.1490 0.5146 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0027 0.0045 -0.0045 -0.0664 0.1204 36 N2 2py 0.0013 -0.0083 0.0089 -0.0558 -0.0545 0.0009 -0.0102 -0.0065 -0.0575 0.6040 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0090 -0.0016 0.0531 0.0729 0.1260 0.2106 0.2179 0.2872 0.7796 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0019 -0.0099 -0.0003 -0.0032 0.0001 0.0276 0.0078 -0.0009 0.0172 0.0270 2 FE 2py -0.0136 -0.0719 -0.0021 -0.0238 0.0004 0.2025 0.0576 -0.0062 0.1268 0.2032 3 FE 2py -0.0149 -0.0257 -0.0008 0.0105 0.0000 0.1547 0.0524 -0.0536 0.0825 -0.1238 4 FE 2py -0.1196 0.5804 0.0158 0.0370 -0.0024 -2.4472 -0.7954 1.1444 0.1106 0.0777 5 FE 2py 0.7350 -2.0942 -0.0555 -1.4551 0.0106 -0.0371 0.0360 -0.8383 -1.5164 -0.6143 6 FE 3d2- 0.0428 0.0429 0.0014 0.0341 -0.0001 0.0369 0.1481 0.0285 -0.0715 0.0562 7 FE 3d2- 0.0492 0.0525 0.0017 0.0657 -0.0005 -0.0646 0.1512 -0.0625 -0.0478 0.1445 8 FE 3d2- -0.4013 -0.9067 -0.0278 -0.9843 0.0059 0.1862 -3.2095 -0.3832 2.0570 -0.5672 9 FE 3d1- -0.0831 -0.0359 -0.0013 -0.0152 0.0001 0.0651 -0.0630 -0.0806 -0.0792 -0.3266 10 FE 3d1- -0.0254 -0.0324 -0.0010 -0.0250 -0.0001 -0.0992 -0.1298 -0.0510 -0.0634 1.0180 11 FE 3d1- 0.1077 0.6499 0.0187 0.9376 -0.0074 -0.0946 2.0754 -0.3500 1.3877 -1.0791 12 FE 4f3- -0.0006 0.0002 0.0021 -0.0004 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0018 -0.0001 0.0004 -0.0007 0.0023 0.0024 -0.0041 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0022 -0.0001 0.0015 0.0000 0.0018 0.0000 -0.0062 0.0017 -0.0040 15 H2 1s 0.0793 0.0154 0.0006 -0.0689 0.0008 0.0251 0.0247 0.3056 0.0380 0.2957 16 H2 1s -0.4109 0.2999 0.0072 -0.1251 0.0037 0.3958 -0.1835 4.0774 1.2611 -0.2500 17 O1 2py 0.0487 -0.0877 -0.0695 -0.0781 0.0674 0.0206 0.1621 -0.0091 0.0379 0.1787 18 O1 2py 0.0741 -0.1439 -0.1486 -0.1599 0.2058 -0.0049 0.4385 -0.0582 0.0328 -0.1884 19 O1 2py -0.1690 1.3535 0.7001 1.7394 -1.3228 0.6033 1.1202 0.4472 0.0473 0.4033 20 O23 1s 0.0572 -0.0754 -0.0022 -0.0553 0.0006 0.0877 0.0403 0.0637 0.1340 0.0322 21 O23 1s -0.0504 0.1669 0.0053 0.1860 -0.0025 -0.9663 -0.1449 -0.5982 -1.9546 0.4315 22 O23 2px 0.0467 0.0933 -0.1137 0.0074 0.1155 -0.0404 -0.1872 0.2003 0.0056 -0.2288 23 O23 2px 0.0619 0.1785 -0.2460 -0.0037 0.3540 -0.0827 -0.5574 0.6772 -0.0210 0.0641 24 O23 2px -1.0090 -0.5786 1.1296 -0.8827 -2.2643 -0.1790 -1.4043 1.4193 1.7887 -0.3489 25 O23 2py 0.1780 -0.0258 0.0668 -0.1462 -0.0654 -0.0274 0.0003 0.3288 0.0865 -0.0380 26 O23 2py 0.2552 -0.0032 0.1452 -0.3338 -0.2008 -0.1519 -0.0903 1.0576 0.0279 -0.2674 27 O23 2py -2.0898 1.8198 -0.6180 2.0037 1.2969 0.8863 -0.1907 3.3472 3.1964 0.2037 28 N1 1s -0.0217 -0.0312 -0.0009 -0.0464 0.0006 0.1088 0.0140 0.0100 -0.1269 0.2131 29 N1 2px -0.2491 0.0140 0.3520 -0.0533 0.3104 -0.1197 0.1015 0.0739 -0.0976 -0.6959 30 N1 2px -0.6241 0.2934 1.0290 0.1647 1.2890 -1.2385 1.3451 0.3152 -0.0474 0.7464 31 N1 2py -0.0185 0.3995 -0.1918 -0.2211 -0.1778 0.0254 -0.0255 -0.0173 -0.0808 -0.8378 32 N1 2py -0.0745 1.4054 -0.5496 -0.6274 -0.7434 -0.8047 -0.3294 -0.2445 0.9551 1.6644 33 N1 2pz 0.2116 -0.1575 -0.0047 0.3964 -0.0023 0.0492 -0.0959 0.1764 -0.2435 -0.6854 34 N1 2pz 0.5983 -0.4927 -0.0151 1.5015 -0.0106 -0.7284 -1.2763 0.6023 0.1516 1.4074 35 N2 2py 0.2040 0.1698 0.2087 -0.0599 0.1801 0.1154 -0.1010 -0.0729 0.0443 0.1832 36 N2 2py 0.4954 0.3974 0.6028 -0.4382 0.7513 0.6673 -1.3309 -0.3967 0.5199 0.1864 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.9082 1.1514 1.2356 1.2648 1.2757 1.2934 1.3247 1.3331 1.4391 2.4545 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0140 -0.0118 -0.0149 -0.0002 0.0038 -0.0001 0.0042 -0.0107 -0.0872 0.2075 2 FE 2py 0.1057 -0.0903 -0.1144 -0.0014 0.0294 -0.0006 0.0320 -0.0829 -0.6759 1.6783 3 FE 2py -0.0509 0.0938 0.0869 0.0016 -0.0103 0.0000 -0.0189 0.1222 0.6259 -2.1194 4 FE 2py -0.0857 -0.8526 0.0209 -0.0066 0.3660 -0.0023 -0.3162 -0.5031 -0.9062 0.9892 5 FE 2py -0.6333 0.4708 0.2965 0.0055 -0.7210 0.0076 0.1778 0.3080 -0.4203 0.2787 6 FE 3d2- -0.6080 -0.4868 -0.1107 0.0015 -0.1653 0.0015 0.1838 0.1352 -0.0611 -0.0020 7 FE 3d2- 1.4320 1.1671 0.2565 -0.0030 0.4126 -0.0041 -0.4829 -0.2808 0.5685 0.1335 8 FE 3d2- -2.0437 -0.6906 -0.7443 -0.0060 -0.2607 0.0064 0.9151 -0.6953 -0.9549 -0.7973 9 FE 3d1- 0.4516 -0.5206 0.0364 -0.0008 -0.1934 0.0041 0.1664 -0.1743 -0.1163 -0.0422 10 FE 3d1- -0.8364 1.2798 -0.0690 0.0041 0.4087 -0.0100 -0.3628 0.6353 0.8944 0.3549 11 FE 3d1- 0.7597 -0.1920 0.4878 0.0047 -0.2116 0.0042 0.1576 0.2471 -0.0514 -0.4337 12 FE 4f3- 0.0000 -0.0005 0.0003 -0.0187 0.0003 0.0010 0.0002 0.0003 0.0000 -0.0003 13 FE 4f2- -0.0036 0.0075 0.0060 0.0002 -0.0018 0.0005 0.0004 -0.0120 0.0238 0.0035 14 FE 4f1- 0.0023 0.0027 0.0000 0.0000 -0.0067 0.0000 0.0015 0.0086 0.0266 0.0190 15 H2 1s 0.0648 0.7889 -0.1383 0.0032 -1.2983 0.0179 1.0714 -0.1783 -0.9363 -0.5528 16 H2 1s 0.3892 -2.0998 0.1025 -0.0134 2.7077 -0.0367 -2.5158 -0.3571 -0.4007 -0.8634 17 O1 2py -0.1646 -0.0226 0.0099 0.5524 0.0152 -0.1715 0.0150 -0.7810 0.1617 0.0356 18 O1 2py 0.1290 0.0738 0.0656 -0.7357 -0.0213 0.2103 -0.0066 1.2443 -0.1588 -0.1129 19 O1 2py 0.9785 0.0277 0.0428 0.5857 0.2571 0.0746 -0.5293 -0.2476 0.7165 -0.0201 20 O23 1s -0.0034 0.3063 0.0266 0.0012 -0.0440 -0.0004 0.0063 0.2123 0.0936 0.9065 21 O23 1s 0.1458 0.1233 0.0197 0.0008 -0.5758 0.0073 0.2448 0.0716 0.2123 2.2068 22 O23 2px 0.2004 0.0117 0.0395 0.9739 -0.3420 -0.3028 0.2285 0.7562 0.4377 0.2446 23 O23 2px -0.1221 -0.5060 -0.1763 -1.3050 0.2545 0.3774 -0.1707 -1.4360 -1.2419 -0.6198 24 O23 2px -0.7864 -0.9680 -0.1526 1.0168 0.7276 0.1258 -0.2562 -0.0114 -0.4563 -0.4794 25 O23 2py 0.0168 -0.0241 0.0951 -0.5569 -0.5615 0.1854 0.4241 -0.2209 1.0821 0.4946 26 O23 2py 0.0482 -0.7300 -0.1839 0.7422 0.3990 -0.2233 -0.3072 -0.0392 -2.4699 -1.2989 27 O23 2py 0.5932 -1.6215 -0.1622 -0.5993 1.7588 -0.1005 -1.4962 -0.4913 0.6443 -0.8711 28 N1 1s 0.0885 -0.0331 -0.0225 0.0002 0.0217 -0.0005 -0.0074 0.0378 0.0463 0.0049 29 N1 2px -0.1669 0.3840 -1.0469 0.4156 0.0699 1.3290 -0.0591 -0.1491 0.0631 0.0684 30 N1 2px 0.7325 -0.0791 0.8667 -0.4315 0.2479 -1.0638 -0.2875 0.5286 0.2658 0.3070 31 N1 2py -0.4306 0.4608 0.0868 -0.2433 -0.7347 -0.7675 -0.9835 -0.1938 -0.1149 0.1568 32 N1 2py 0.5965 -0.0561 -0.2322 0.2530 1.0012 0.6042 0.7207 0.3529 0.5440 -0.1387 33 N1 2pz -0.3779 0.4487 0.9788 0.0014 0.8273 0.0020 0.9906 -0.0816 -0.1254 0.1216 34 N1 2pz 0.3131 -0.2443 -0.9023 -0.0062 -0.2241 -0.0060 -1.0645 -0.2928 0.3081 0.1331 35 N2 2py -0.0708 -0.1009 0.9344 0.2477 -0.4022 0.7780 -0.4530 0.0384 -0.1133 0.0192 36 N2 2py -0.3364 0.0394 -0.8531 -0.2580 0.2648 -0.6160 0.6193 -0.2850 0.0429 -0.3353 Orbital 31 32 33 34 35 36 Energy 2.7713 5.0895 5.0946 5.1619 5.6426 40.2743 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0549 -0.0013 0.0009 -0.0052 -0.0064 1.7578 2 FE 2py -0.4509 -0.0125 0.0082 -0.0494 -0.0623 1.1215 3 FE 2py 0.4292 0.0224 -0.0119 0.0543 0.0969 -0.5832 4 FE 2py 1.4348 0.0004 0.0106 0.3267 -0.3627 0.1511 5 FE 2py 0.2919 -0.0158 0.0110 0.0201 0.1067 0.0320 6 FE 3d2- 0.0778 -0.0015 0.0014 0.0192 -0.0139 -0.0012 7 FE 3d2- -0.5076 0.0006 -0.0038 -0.1284 0.1169 0.0188 8 FE 3d2- -0.4601 0.0167 -0.0082 0.0087 -0.6700 -0.0523 9 FE 3d1- 0.1521 -0.0012 0.0015 0.0317 -0.0175 -0.0058 10 FE 3d1- -0.9130 -0.0096 0.0003 -0.2088 0.1530 0.0500 11 FE 3d1- -0.6855 0.0031 -0.0052 -0.1223 -0.4116 -0.0410 12 FE 4f3- -0.0009 0.7198 1.2172 -0.0289 0.0053 0.0000 13 FE 4f2- -0.1007 -0.6977 0.4396 1.1472 0.0331 -0.0021 14 FE 4f1- -0.0664 0.9976 -0.5704 0.8241 -0.0100 -0.0029 15 H2 1s -0.0185 0.0133 -0.0061 0.0456 -0.0824 -0.0391 16 H2 1s -0.5716 0.0672 -0.0402 0.1230 -0.0340 -0.0771 17 O1 2py 0.0862 0.0187 0.0055 -0.0013 -0.0151 0.0000 18 O1 2py -0.3061 -0.0373 -0.0116 -0.0273 0.0408 -0.0057 19 O1 2py -0.0714 0.0185 0.0104 -0.0532 0.1795 -0.0286 20 O23 1s 2.9639 -0.0218 0.0236 0.3728 0.1525 -0.0012 21 O23 1s 5.0384 -0.0562 0.0531 0.6627 0.4681 0.1016 22 O23 2px -0.2208 -0.0091 0.0320 -0.0602 0.0318 0.0210 23 O23 2px 0.8084 0.0289 -0.0660 0.2498 -0.1330 -0.0634 24 O23 2px -0.4076 0.0388 0.0176 0.0299 -0.3660 -0.0293 25 O23 2py -0.2107 -0.0216 -0.0062 -0.1049 0.0247 0.0364 26 O23 2py 0.7891 0.0609 0.0055 0.3742 -0.1483 -0.1212 27 O23 2py -0.8503 0.0398 -0.0520 -0.0486 -0.2753 -0.1080 28 N1 1s -0.0252 0.0279 -0.0266 -0.0343 2.1298 -0.0146 29 N1 2px -0.0587 0.0022 0.0065 -0.0121 0.0991 0.0064 30 N1 2px 0.1349 -0.0121 -0.0231 0.0137 0.0662 0.0299 31 N1 2py -0.0961 0.0002 -0.0056 -0.0228 0.1599 0.0143 32 N1 2py -0.1791 0.0077 0.0123 -0.0147 0.0461 -0.0198 33 N1 2pz -0.1030 0.0087 -0.0060 -0.0174 0.1162 0.0117 34 N1 2pz 0.3709 -0.0148 0.0129 0.0710 0.0609 0.0090 35 N2 2py 0.0029 0.0047 0.0020 -0.0015 -0.0058 0.0016 36 N2 2py -0.2067 -0.0097 -0.0123 -0.0169 -0.0344 -0.0358 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6792 -3.1131 -3.1091 -0.8761 -0.7864 -0.7759 -0.7519 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.3001 1.3224 1.2184 1 FE 1s -0.6130 -0.0006 0.0000 -0.0962 0.0000 0.0005 -0.0174 -0.0005 0.0000 0.0057 2 FE 1s -1.0867 0.0009 0.0001 -0.2024 0.0001 0.0010 -0.0383 -0.0012 -0.0001 0.0084 3 FE 1s -0.7214 -0.0079 -0.0003 -0.1919 -0.0001 0.0009 -0.0391 -0.0009 0.0000 0.0326 4 FE 1s -0.0273 0.0206 0.0007 0.1372 -0.0104 0.0031 0.5341 0.0060 0.0014 -0.1714 5 FE 1s 0.0262 0.0175 0.0009 0.2334 0.0228 -0.0085 -1.2085 -0.0034 -0.0012 0.0949 6 FE 1s 0.0003 0.0051 0.0001 -0.0994 -0.0022 0.0009 0.0765 0.0002 0.0001 -0.0109 7 FE 2px 0.0000 -0.0009 -0.1579 0.0001 -0.0189 -0.0055 -0.0003 0.0023 0.0009 0.0000 8 FE 2px 0.0000 -0.0058 -1.0473 0.0004 -0.1352 -0.0394 -0.0022 0.0167 0.0067 0.0001 9 FE 2px 0.0000 -0.0032 -0.5524 -0.0001 -0.0574 -0.0507 -0.0009 -0.0053 -0.0071 0.0000 10 FE 2px 0.0001 0.0006 -0.0014 -0.0016 0.1877 -0.0929 0.0038 -0.0868 -0.0508 -0.0011 11 FE 2px -0.0001 0.0000 0.0011 0.0020 0.1499 0.4101 0.0003 0.0810 0.0698 0.0009 12 FE 2pz 0.0000 0.1578 -0.0009 -0.0047 -0.0003 0.0001 0.0142 0.0000 0.0000 0.0011 13 FE 2pz 0.0002 1.0465 -0.0058 -0.0337 -0.0024 0.0007 0.1017 0.0000 0.0000 0.0077 14 FE 2pz -0.0003 0.5557 -0.0030 -0.0654 -0.0021 0.0009 0.0963 0.0002 -0.0001 -0.0067 15 FE 2pz 0.0054 -0.0188 -0.0009 0.3730 0.0145 -0.0056 -0.6505 -0.0039 -0.0007 0.1480 16 FE 2pz -0.0058 -0.0093 -0.0003 0.2288 0.0021 -0.0012 -0.0253 0.0001 0.0001 0.0088 17 FE 3d0 -0.0013 -0.0011 0.0000 -0.0288 0.0026 -0.0019 -0.0767 0.0230 -0.0018 -1.2503 18 FE 3d0 -0.0017 0.0053 0.0001 -0.0246 0.0007 -0.0007 -0.0171 0.0071 -0.0003 -0.4206 19 FE 3d0 -0.0041 0.0128 0.0002 -0.3194 -0.0114 0.0044 0.5062 0.0017 0.0005 -0.0850 20 FE 3d1+ 0.0000 -0.0001 -0.0015 0.0012 -0.0631 0.1241 -0.0016 -0.3625 -1.1971 -0.0053 21 FE 3d1+ 0.0000 -0.0001 -0.0018 0.0011 -0.0184 0.1276 -0.0009 -0.0980 -0.3742 -0.0014 22 FE 3d1+ -0.0001 -0.0003 -0.0026 0.0019 0.0683 0.4338 -0.0011 0.1709 0.1372 0.0027 23 FE 3d2+ 0.0000 0.0000 0.0008 -0.0014 0.0838 -0.1002 0.0010 1.1950 -0.3430 0.0220 24 FE 3d2+ -0.0007 0.0000 0.0003 -0.0022 0.0347 -0.0953 0.0006 0.3587 -0.1194 0.0075 25 FE 3d2+ 0.0002 0.0001 0.0020 -0.0008 0.0634 0.0171 0.0010 -0.0238 -0.0093 0.0000 26 FE 4f0 0.0003 0.0006 0.0000 0.0012 0.0002 0.0012 0.0036 0.0001 0.0002 -0.0005 27 FE 4f1+ 0.0000 0.0000 -0.0010 -0.0005 -0.0006 0.0005 0.0004 0.0005 0.0003 0.0000 28 FE 4f2+ 0.0000 0.0004 0.0004 0.0007 -0.0029 -0.0001 -0.0006 0.0005 0.0002 0.0001 29 FE 4f3+ 0.0000 -0.0003 -0.0004 0.0011 -0.0001 0.0000 0.0032 0.0000 0.0000 -0.0007 30 O1 2pz -0.0005 -0.0022 -0.0037 0.1704 0.4320 -0.1619 0.2828 -0.0987 -0.0403 -0.0473 31 O1 2pz 0.0003 -0.0020 -0.0037 0.1394 0.3664 -0.0977 0.2303 -0.0991 -0.0415 -0.0422 32 O1 2pz -0.0016 0.0026 -0.0006 -0.1795 -0.0157 -0.2094 0.3573 -0.0627 -0.0534 -0.0436 33 O23 2pz -0.0014 -0.0044 0.0039 0.3491 -0.4457 0.1621 0.5369 0.1022 0.0399 -0.0912 34 O23 2pz 0.0002 -0.0036 0.0035 0.2847 -0.3781 0.0977 0.4374 0.1019 0.0409 -0.0804 35 O23 2pz -0.0032 0.0053 0.0006 -0.3565 -0.0064 0.2175 0.7095 0.0653 0.0539 -0.0841 36 N1 1s -0.0021 0.0026 -0.0015 0.1158 0.0369 0.1076 -0.1002 0.0164 0.0133 0.0075 37 N1 2px -0.0001 -0.0018 0.0009 -0.2823 -0.0801 -0.2621 0.2485 -0.0425 -0.0489 -0.0142 38 N1 2px 0.0006 -0.0011 0.0021 -0.2725 -0.2024 -0.4846 0.2690 -0.1286 -0.1008 -0.0270 39 N1 2py -0.0001 -0.0031 0.0019 -0.4884 -0.1690 -0.4631 0.4296 -0.0874 -0.0581 -0.0251 40 N1 2py 0.0010 -0.0019 0.0025 -0.4704 -0.1323 -0.4361 0.4673 -0.1120 -0.0928 -0.0451 41 N1 2pz -0.0001 -0.0023 0.0016 -0.3968 -0.1371 -0.3805 0.3346 -0.0639 -0.0580 -0.0367 42 N1 2pz 0.0018 -0.0051 0.0020 -0.4289 -0.1490 -0.4648 0.4222 -0.1257 -0.1012 -0.0248 43 N2 1s -0.0010 0.0013 0.0015 0.0571 -0.0332 -0.1095 -0.0503 -0.0167 -0.0133 0.0035 44 N2 2px 0.0002 0.0018 0.0020 0.2779 -0.1682 -0.5412 -0.2492 -0.0980 -0.0749 0.0128 45 N2 2px -0.0003 0.0012 0.0032 0.2673 -0.1965 -0.6300 -0.2710 -0.1632 -0.1312 0.0232 46 N2 2pz -0.0002 -0.0011 -0.0015 -0.1953 0.1246 0.3865 0.1681 0.0648 0.0580 -0.0174 47 N2 2pz 0.0008 -0.0027 -0.0020 -0.2111 0.1338 0.4721 0.2115 0.1268 0.1014 -0.0098 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1792 -0.1373 -0.1042 -0.0339 -0.0263 -0.0011 -0.0005 0.0700 0.0839 0.1363 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0148 0.0000 -0.0097 0.0000 -0.0051 0.0305 -0.0055 0.1693 -0.0010 0.0008 2 FE 1s -0.0296 -0.0001 -0.0168 -0.0005 0.0035 0.0677 -0.0119 0.3234 -0.0018 0.0015 3 FE 1s -0.0478 -0.0002 -0.0431 0.0017 -0.0703 0.0814 -0.0153 0.6361 -0.0040 0.0025 4 FE 1s 0.4218 0.0024 0.5191 -0.0329 0.9682 0.6203 -0.0897 -4.5261 0.0286 -0.0171 5 FE 1s -6.6679 0.0083 -7.8086 -0.1814 5.6107 -13.2199 2.2892 1.1579 -0.0673 0.1385 6 FE 1s 0.9224 0.0046 -8.2469 -0.1216 3.2558 -4.4978 0.7785 0.2764 -0.0048 0.0107 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0005 -0.0028 0.0000 -0.0139 -0.0222 8 FE 2px 0.0000 -0.0183 0.0000 -0.0067 -0.0001 -0.0033 -0.0203 -0.0001 -0.1016 -0.1627 9 FE 2px -0.0001 -0.0128 0.0000 -0.0323 -0.0013 0.0049 0.0291 -0.0003 -0.0979 -0.1018 10 FE 2px 0.0011 0.1907 -0.0002 0.6226 0.0241 -0.1072 -0.6305 0.0078 2.3622 1.6667 11 FE 2px 0.0027 4.1452 0.0021 2.3788 0.1001 -0.3339 -1.9823 0.0153 0.8809 -2.5084 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0002 0.0102 -0.0018 0.0121 -0.0001 0.0001 13 FE 2pz -0.0358 0.0000 -0.0221 0.0000 -0.0015 0.0745 -0.0129 0.0884 -0.0005 0.0008 14 FE 2pz 0.0226 -0.0001 0.0172 0.0007 -0.0121 -0.0806 0.0138 0.0337 -0.0005 0.0008 15 FE 2pz -0.3340 0.0006 -0.2450 -0.0034 0.0236 1.3957 -0.2418 -1.4470 0.0140 -0.0208 16 FE 2pz 3.2968 -0.0028 5.1174 0.1005 -3.0501 7.9059 -1.3609 -0.4113 0.0191 -0.0357 17 FE 3d0 -0.0382 0.0001 -0.0425 0.0031 -0.0858 0.0707 -0.0126 -0.0219 0.0001 0.0002 18 FE 3d0 0.0008 0.0000 -0.0089 0.0016 -0.0479 -0.0128 0.0018 -0.0279 -0.0001 0.0001 19 FE 3d0 0.5598 -0.0015 0.4747 0.0173 -0.4119 -2.2336 0.3835 0.9367 -0.0066 -0.0045 20 FE 3d1+ 0.0000 -0.0561 -0.0001 0.0583 0.0022 -0.0011 -0.0071 -0.0002 -0.0066 -0.0907 21 FE 3d1+ 0.0001 -0.0063 0.0000 0.0459 0.0018 0.0000 -0.0009 -0.0001 -0.0010 0.0452 22 FE 3d1+ -0.0007 -0.6863 -0.0004 -0.5101 -0.0208 0.0348 0.2084 0.0006 0.0764 0.0813 23 FE 3d2+ 0.0002 0.0096 0.0000 0.0974 0.0037 0.0033 0.0198 -0.0011 -0.0029 0.0662 24 FE 3d2+ 0.0000 -0.0185 0.0000 0.0347 0.0014 0.0018 0.0103 0.0028 -0.0027 0.0122 25 FE 3d2+ -0.0003 0.4678 -0.0001 0.2369 0.0126 -0.0577 -0.3533 0.0061 0.3102 -1.0691 26 FE 4f0 0.0001 -0.0001 0.0008 0.0009 0.0028 -0.0008 -0.0003 -0.0001 -0.0002 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0009 -0.0027 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0009 0.0004 0.0020 -0.0003 0.0005 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0007 0.0023 0.0002 0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0289 -0.0593 -0.0018 0.0419 0.0791 0.0434 -0.0983 0.0728 0.0537 -0.1208 31 O1 2pz -0.0433 -0.0735 -0.0084 0.0428 0.1268 0.1037 -0.1430 0.0674 0.1442 -0.2820 32 O1 2pz 0.4383 -0.5582 0.3807 -0.7148 -0.8170 -0.7765 1.1654 0.8736 -2.4628 1.0889 33 O23 2pz -0.0578 0.0594 -0.0035 -0.0515 0.1520 0.1318 0.0696 0.1448 -0.0546 0.1221 34 O23 2pz -0.0868 0.0739 -0.0166 -0.0583 0.2474 0.2701 0.0817 0.1323 -0.1451 0.2835 35 O23 2pz 0.8794 0.5520 0.7607 0.8046 -1.5447 -2.0681 -0.6996 1.7967 2.4587 -1.1211 36 N1 1s -0.0499 -0.0112 -0.0334 0.0044 0.0285 0.1081 -0.0306 0.0990 -0.0205 -0.0924 37 N1 2px 0.0051 0.1105 0.0082 -0.3599 -0.1080 -0.0283 0.3019 -0.1381 0.3178 -0.0749 38 N1 2px 0.0002 0.0169 0.0055 -1.0644 -0.3787 -0.0930 0.9390 -0.6450 1.5279 -0.0334 39 N1 2py 0.0093 -0.0936 0.0137 0.2546 -0.1499 -0.1144 0.1222 -0.2425 -0.1045 0.0325 40 N1 2py 0.0014 -0.2830 0.0088 0.8309 -0.5381 -0.3724 0.3215 -1.1290 -0.1945 0.5972 41 N1 2pz 0.1207 -0.0144 0.1820 -0.1764 0.3090 -0.3418 -0.1375 -0.0779 -0.0751 0.0953 42 N1 2pz 0.0107 -0.0970 0.1712 -0.4736 0.8895 -0.8666 -0.5019 -0.5744 -0.1893 1.0808 43 N2 1s -0.0249 0.0113 -0.0167 -0.0066 0.0136 0.0569 0.0024 0.0492 0.0202 0.0927 44 N2 2px -0.0056 -0.0255 -0.0085 0.0284 0.0914 0.1157 0.2182 0.1404 0.0670 -0.0072 45 N2 2px -0.0011 -0.2370 -0.0067 0.1469 0.3298 0.3548 0.6256 0.6535 0.5863 0.5148 46 N2 2pz 0.0603 0.0139 0.0906 0.1601 0.1622 -0.1214 0.2188 -0.0369 0.0767 -0.0967 47 N2 2pz 0.0047 0.0960 0.0841 0.4269 0.4649 -0.2703 0.6982 -0.2768 0.1999 -1.0881 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1693 0.2095 0.2655 0.3374 0.3419 0.7414 0.7870 0.9728 1.2075 1.2181 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0466 0.0466 0.0003 0.1515 0.0067 0.0000 0.0107 -0.0009 0.0044 0.1215 2 FE 1s -0.1066 0.0562 0.0004 0.2955 0.0132 -0.0004 -0.0770 -0.0012 0.0112 0.3281 3 FE 1s -0.1029 0.3280 0.0025 0.6014 0.0264 0.0029 0.4903 -0.0056 0.0106 0.2205 4 FE 1s -0.5737 -3.9329 -0.0239 -3.6123 -0.1592 -0.0253 -3.6934 0.0295 -0.0863 -2.2234 5 FE 1s -27.1760 29.5528 -0.0024 -6.1110 -0.2783 0.0748 9.9151 0.0000 -0.1861 -5.0257 6 FE 1s -2.2214 1.3837 -0.0056 -1.0417 -0.0467 -0.0026 -0.2635 0.0012 0.0099 0.3809 7 FE 2px 0.0000 0.0001 -0.0093 0.0015 -0.0332 -0.0261 0.0002 0.0059 -0.0046 0.0002 8 FE 2px -0.0003 0.0004 -0.0685 0.0110 -0.2453 -0.1969 0.0015 0.0443 -0.0350 0.0012 9 FE 2px 0.0002 0.0004 -0.0828 0.0101 -0.2200 0.1112 -0.0009 -0.0063 0.0789 -0.0028 10 FE 2px -0.0039 -0.0065 1.6415 -0.2069 4.5242 -0.8293 0.0061 -0.4842 -0.4613 0.0162 11 FE 2px -0.0125 0.0011 0.8814 -0.0864 1.8396 1.2165 -0.0088 0.0830 0.3800 -0.0120 12 FE 2pz -0.0113 0.0121 -0.0001 -0.0245 -0.0011 -0.0003 -0.0400 0.0002 -0.0002 -0.0060 13 FE 2pz -0.0824 0.0893 -0.0008 -0.1806 -0.0082 -0.0023 -0.3017 0.0014 -0.0019 -0.0457 14 FE 2pz -0.1578 0.0336 -0.0015 -0.2916 -0.0129 0.0007 0.0877 0.0006 -0.0064 -0.1692 15 FE 2pz 4.8125 0.7485 0.0422 6.8708 0.3045 0.0142 1.9433 -0.0273 0.1401 3.7527 16 FE 2pz 7.3772 -6.6783 0.0054 2.0789 0.0936 -0.0031 -0.5373 -0.0033 0.0255 0.5516 17 FE 3d0 0.0224 0.1188 -0.0004 -0.2084 -0.0093 -0.0013 -0.1438 -0.0017 0.0257 0.7010 18 FE 3d0 -0.0153 0.1576 0.0010 -0.0483 -0.0020 0.0030 0.2810 0.0077 -0.0720 -1.9434 19 FE 3d0 -2.4935 -8.2320 -0.0392 -2.1125 -0.0917 -0.0311 -3.9650 0.0081 0.0171 0.3674 20 FE 3d1+ 0.0001 0.0005 -0.1268 -0.0005 0.0091 0.2459 -0.0027 -0.3601 -0.7508 0.0248 21 FE 3d1+ 0.0003 0.0002 -0.0780 -0.0032 0.0947 -0.8008 0.0076 0.7828 1.6776 -0.0562 22 FE 3d1+ -0.0067 -0.0105 3.0837 0.1916 -4.6707 1.6154 -0.0143 -1.2986 -0.5746 0.0142 23 FE 3d2+ 0.0009 0.0000 -0.1507 -0.0015 0.0181 -0.1436 -0.0005 -0.7639 0.3338 -0.0145 24 FE 3d2+ -0.0003 0.0008 -0.1804 0.0048 0.0008 0.4778 -0.0001 1.6277 -0.7215 0.0309 25 FE 3d2+ -0.0154 -0.0132 5.0043 -0.0411 0.3327 0.0667 -0.0040 -2.0074 -0.0777 -0.0042 26 FE 4f0 -0.0036 -0.0041 0.0000 -0.0034 -0.0009 0.0003 -0.0037 0.0001 0.0000 -0.0178 27 FE 4f1+ 0.0008 -0.0002 0.0015 0.0004 -0.0063 0.0012 -0.0003 0.0020 0.0096 -0.0001 28 FE 4f2+ -0.0003 0.0002 0.0023 0.0002 0.0064 -0.0019 0.0003 -0.0005 -0.0048 0.0002 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 0.0007 -0.0003 0.0003 0.0003 0.0004 0.0099 30 O1 2pz -0.0836 -0.0018 -0.0803 0.1539 -0.1524 -0.0603 0.0099 -0.0825 0.1981 -0.1348 31 O1 2pz -0.2008 -0.0288 -0.2147 0.3725 -0.4968 -0.0472 0.1865 0.0370 0.2344 0.3075 32 O1 2pz 1.9546 -4.2197 -2.2032 -0.2586 -0.3259 -0.5627 -2.2307 0.7500 0.0456 0.4908 33 O23 2pz -0.1663 -0.0049 0.0816 0.2867 0.1721 0.0605 0.0191 0.0814 -0.2119 -0.2492 34 O23 2pz -0.3994 -0.0606 0.2165 0.6748 0.5427 0.0513 0.3721 -0.0419 -0.1979 0.6410 35 O23 2pz 3.8683 -8.4515 2.1768 -0.5916 0.2924 0.5098 -4.4770 -0.7416 0.0062 0.9741 36 N1 1s 0.0376 -0.0387 0.0047 -0.0355 0.0774 -0.1277 -0.1542 0.0005 -0.0254 -0.0143 37 N1 2px -0.0151 -0.1310 -0.1297 -0.1379 0.1026 0.0398 0.5695 0.1667 0.1991 0.2669 38 N1 2px 0.0181 -1.3017 -2.2715 0.5346 0.4160 -1.1047 -1.0717 0.4257 0.1309 0.1596 39 N1 2py -0.0260 -0.2293 0.1383 -0.2328 -0.0002 0.7236 0.9798 -0.2741 0.3082 0.4606 40 N1 2py 0.0214 -2.2784 2.3896 0.9438 -0.3621 -0.7470 -1.8663 -0.5825 -0.1546 0.2880 41 N1 2pz 0.2402 0.0115 -0.0931 -0.1678 0.0957 0.5049 0.5562 0.1396 0.2928 -0.7001 42 N1 2pz 2.3495 1.9896 -0.9578 0.4482 0.8670 -1.0340 -0.9023 0.1455 -0.0819 0.5055 43 N2 1s 0.0192 -0.0196 -0.0051 -0.0125 -0.0796 0.1260 -0.0786 0.0001 0.0244 -0.0084 44 N2 2px 0.0151 0.1320 0.0579 0.1300 0.0687 0.6339 -0.5743 -0.1502 0.3415 -0.2824 45 N2 2px -0.0149 1.3070 0.9361 -0.5384 -0.1790 -1.1749 1.0886 -0.2952 -0.0897 -0.1645 46 N2 2pz 0.1195 0.0057 0.0927 -0.0773 -0.1065 -0.4982 0.2839 -0.1400 -0.3222 -0.3319 47 N2 2pz 1.1675 0.9934 0.9797 0.2729 -0.8356 1.0236 -0.4636 -0.1421 0.0980 0.2449 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 1.2814 1.2936 1.2987 1.4503 1.4835 2.3124 2.3646 3.1373 5.0849 5.1001 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0021 -0.0705 -0.0039 -0.0152 0.0004 0.1206 0.0004 1.0197 -0.0005 0.0351 2 FE 1s -0.0047 -0.1627 -0.0090 0.0178 -0.0005 0.4694 0.0015 4.5250 -0.0022 0.1728 3 FE 1s -0.0078 -0.2645 -0.0149 -0.3359 0.0092 -0.3372 -0.0011 -5.0585 0.0022 -0.2329 4 FE 1s 0.0357 1.1899 0.0658 1.8099 -0.0474 -0.6992 -0.0014 6.4384 -0.0011 0.4364 5 FE 1s 0.0975 3.2873 0.1737 -8.1005 0.1861 -10.1892 -0.0244 -3.7784 0.0009 0.4740 6 FE 1s 0.0224 0.8326 0.0486 -0.2808 0.0054 -0.9565 -0.0022 0.2501 -0.0011 0.0664 7 FE 2px -0.0026 0.0003 -0.0041 -0.0001 -0.0060 -0.0005 0.2338 0.0000 0.0019 0.0016 8 FE 2px -0.0204 0.0022 -0.0313 -0.0008 -0.0476 -0.0042 1.8826 -0.0001 0.0182 0.0158 9 FE 2px 0.0298 -0.0037 0.0589 0.0043 0.1884 0.0052 -2.3477 0.0003 -0.0309 -0.0332 10 FE 2px -0.0375 0.0086 -0.2169 -0.0666 -2.7823 -0.0060 2.8316 -0.0006 0.0749 0.1982 11 FE 2px -0.5685 0.0422 -0.4420 0.0054 0.2146 -0.0018 0.8317 -0.0002 0.0106 -0.0100 12 FE 2pz 0.0000 -0.0010 -0.0001 -0.0384 0.0010 0.2278 0.0005 -0.0329 -0.0001 -0.0025 13 FE 2pz 0.0001 -0.0079 -0.0010 -0.2985 0.0074 1.8299 0.0040 -0.2740 -0.0006 -0.0235 14 FE 2pz 0.0040 0.1489 0.0087 0.2513 -0.0066 -2.2830 -0.0051 0.5325 0.0008 0.0542 15 FE 2pz -0.0581 -1.9808 -0.1088 -1.0486 0.0302 3.7920 0.0089 -4.2307 -0.0067 -0.4691 16 FE 2pz -0.0473 -1.6996 -0.0959 1.5205 -0.0334 3.0714 0.0072 0.2265 0.0018 -0.1793 17 FE 3d0 -0.0116 -0.4050 -0.0218 0.3353 -0.0072 0.0352 0.0000 -0.1436 0.0005 -0.0252 18 FE 3d0 0.0327 1.1241 0.0604 -0.8973 0.0190 -0.2920 -0.0007 0.6954 -0.0013 0.0985 19 FE 3d0 -0.0427 -1.5808 -0.0904 1.4707 -0.0335 -0.8020 -0.0019 1.9681 0.0002 0.1397 20 FE 3d1+ -0.1518 0.0027 -0.0140 -0.0017 -0.0753 0.0000 0.0235 -0.0002 0.0088 0.0066 21 FE 3d1+ 0.4477 -0.0144 0.1394 0.0135 0.5760 0.0002 -0.1078 0.0004 -0.0168 -0.0324 22 FE 3d1+ -1.7008 0.0261 0.3410 0.0327 1.4627 0.0024 -1.1128 0.0004 -0.0508 -0.0929 23 FE 3d2+ -0.1430 0.0022 0.0657 0.0017 0.1302 0.0001 0.0100 0.0004 0.0005 -0.0042 24 FE 3d2+ 0.3049 0.0022 -0.2581 -0.0114 -0.6029 -0.0001 -0.0253 -0.0007 -0.0024 0.0206 25 FE 3d2+ -1.9657 0.0409 0.1986 -0.0170 -0.5551 -0.0012 0.6545 0.0004 -0.0005 0.0461 26 FE 4f0 -0.0002 0.0088 0.0000 -0.0296 0.0011 -0.0251 0.0003 0.0480 0.0275 -0.7352 27 FE 4f1+ 0.0021 0.0005 -0.0028 0.0006 0.0030 0.0006 -0.0132 0.0008 1.3493 0.2490 28 FE 4f2+ 0.0008 -0.0006 -0.0009 -0.0004 -0.0296 0.0010 0.0087 0.0003 0.4208 -0.8240 29 FE 4f3+ 0.0008 -0.0063 0.0001 -0.0232 0.0008 -0.0040 0.0003 -0.0312 0.0367 0.8451 30 O1 2pz -0.0727 0.1910 -0.1265 0.5269 -0.8264 0.1073 -0.0312 0.0262 -0.0069 0.0239 31 O1 2pz 0.1638 -0.4730 0.3001 -0.9194 1.7286 -0.1308 -0.1935 -0.3962 0.0013 -0.1065 32 O1 2pz 0.6596 -0.0481 -0.5504 1.4062 -0.4824 0.4494 -0.7604 0.7893 -0.0061 0.0152 33 O23 2pz 0.0865 0.3526 0.1598 1.1122 0.7867 0.2142 0.0318 0.0526 0.0091 -0.0138 34 O23 2pz -0.1997 -0.8835 -0.3811 -1.9593 -1.6579 -0.2625 0.1926 -0.7933 -0.0067 0.0115 35 O23 2pz -0.6678 -0.1371 0.5464 2.8389 0.3820 0.8939 0.7637 1.5792 0.0072 0.0075 36 N1 1s 0.0137 0.0302 0.0174 0.0012 -0.0102 0.0112 -0.0001 -0.0107 -0.0074 -0.0898 37 N1 2px -1.0734 0.4104 -1.3389 -0.0140 0.3504 0.1221 -0.0032 -0.0083 -0.0009 -0.0155 38 N1 2px 1.6488 -0.5678 1.3202 0.1594 0.1144 0.1318 -0.1328 0.2532 0.0057 -0.0003 39 N1 2py 1.0532 0.4895 0.1380 -0.0424 -0.0671 0.2112 0.1180 -0.0143 -0.0053 -0.0161 40 N1 2py -1.3781 -0.7383 -0.0130 0.2634 -0.3096 0.2279 0.0668 0.4382 0.0051 0.0342 41 N1 2pz -0.6582 -1.2216 0.5692 0.2420 -0.0266 0.1522 0.0753 0.0093 0.0007 -0.0101 42 N1 2pz 0.9441 1.8977 -0.4152 0.1994 -0.3830 0.1145 0.1701 0.3300 0.0060 0.0289 43 N2 1s -0.0124 0.0171 -0.0147 0.0010 0.0102 0.0055 0.0001 -0.0052 0.0173 -0.0151 44 N2 2px 0.3519 -0.2755 -0.6046 0.0271 0.1163 -0.1224 0.0998 0.0083 -0.0057 0.0016 45 N2 2px -0.3328 0.4136 0.7260 -0.1637 -0.2014 -0.1315 -0.0095 -0.2527 0.0119 0.0179 46 N2 2pz 0.6110 -0.5814 -0.6756 0.1238 0.0199 0.0763 -0.0749 0.0046 0.0003 -0.0003 47 N2 2pz -0.8688 0.9397 0.5818 0.1111 0.3722 0.0578 -0.1694 0.1651 -0.0086 -0.0314 Orbital 41 42 43 44 45 46 47 Energy 5.1011 5.1070 5.5246 5.6061 40.2896 40.3091 56.3906 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0253 -0.0123 0.0285 -0.0006 0.0032 -0.0001 2.4046 2 FE 1s -0.1248 -0.0573 0.1575 -0.0034 -0.0387 0.0003 2.3551 3 FE 1s 0.1699 0.0623 -0.2708 0.0053 0.0844 -0.0007 -1.4120 4 FE 1s -0.3192 -0.0966 0.9806 -0.0163 -0.3075 0.0025 1.2404 5 FE 1s -0.3144 -0.7336 -2.7661 0.0301 -1.6024 0.0132 -1.0805 6 FE 1s -0.0460 -0.0769 -0.0972 0.0004 -0.1727 0.0014 0.0269 7 FE 2px 0.0023 0.0000 0.0000 -0.0014 0.0145 1.7592 0.0000 8 FE 2px 0.0213 0.0009 -0.0005 -0.0145 0.0093 1.1288 0.0000 9 FE 2px -0.0434 -0.0030 0.0007 0.0065 -0.0050 -0.6052 0.0000 10 FE 2px 0.2560 0.0222 0.0031 0.4776 0.0043 0.5188 0.0000 11 FE 2px -0.0200 -0.0051 0.0062 0.4400 0.0012 0.1409 0.0000 12 FE 2pz 0.0017 0.0030 -0.0160 0.0002 1.7585 -0.0144 -0.0145 13 FE 2pz 0.0149 0.0275 -0.1526 0.0023 1.1257 -0.0092 -0.0262 14 FE 2pz -0.0348 -0.0503 0.2836 -0.0044 -0.6047 0.0050 0.0606 15 FE 2pz 0.3330 0.1671 -1.4768 0.0235 0.8069 -0.0066 -0.6982 16 FE 2pz 0.1239 0.2238 0.6326 -0.0060 0.5105 -0.0042 0.1351 17 FE 3d0 0.0160 0.0298 -0.0387 0.0008 0.0060 0.0000 -0.0175 18 FE 3d0 -0.0642 -0.0985 0.1823 -0.0036 -0.0548 0.0004 0.1008 19 FE 3d0 -0.0940 -0.0720 0.8280 -0.0124 -0.2049 0.0017 0.4026 20 FE 3d1+ 0.0088 0.0010 -0.0002 -0.0029 0.0000 0.0033 0.0000 21 FE 3d1+ -0.0422 -0.0053 0.0013 0.0571 -0.0001 -0.0175 0.0000 22 FE 3d1+ -0.1231 -0.0039 -0.0114 -0.9858 -0.0017 -0.2073 0.0000 23 FE 3d2+ -0.0059 -0.0008 0.0001 -0.0019 0.0000 0.0002 0.0000 24 FE 3d2+ 0.0280 0.0033 -0.0006 -0.0192 0.0000 -0.0010 0.0000 25 FE 3d2+ 0.0491 0.0077 0.0023 0.2126 0.0010 0.1178 0.0000 26 FE 4f0 0.4485 1.1165 -0.1055 0.0135 0.0037 0.0000 -0.0038 27 FE 4f1+ 0.3415 -0.0076 -0.0074 0.0350 0.0000 0.0020 0.0000 28 FE 4f2+ -1.0624 -0.1245 0.0107 -0.0476 0.0000 -0.0017 0.0000 29 FE 4f3+ -0.7412 0.8576 0.0269 -0.0010 -0.0006 0.0001 0.0028 30 O1 2pz 0.0205 0.0327 -0.0017 0.0129 0.0056 -0.0011 0.0049 31 O1 2pz -0.0654 -0.0756 -0.0637 -0.0710 0.0068 -0.0395 -0.0710 32 O1 2pz 0.0039 0.0611 0.4654 -0.0752 0.0403 -0.1321 0.1757 33 O23 2pz -0.0375 0.0562 -0.0030 -0.0124 0.0113 0.0010 0.0098 34 O23 2pz 0.1576 -0.1198 -0.1278 0.0730 0.0146 0.0393 -0.1419 35 O23 2pz -0.0314 0.1180 0.9340 0.0572 0.0839 0.1310 0.3514 36 N1 1s 0.0288 0.0662 1.7113 1.2008 -0.0268 -0.0012 0.0080 37 N1 2px -0.0056 0.0080 0.0826 0.0325 0.0088 0.0011 0.0000 38 N1 2px 0.0015 -0.0152 -0.0215 0.1852 0.0244 -0.0222 0.0615 39 N1 2py 0.0060 0.0152 0.1435 0.1117 0.0152 0.0090 -0.0001 40 N1 2py 0.0272 -0.0173 -0.0426 -0.1006 0.0427 0.0205 0.1065 41 N1 2pz -0.0002 0.0174 0.1141 0.0838 0.0103 0.0057 0.0020 42 N1 2pz 0.0377 0.0249 -0.0497 0.0821 0.0192 0.0379 0.0575 43 N2 1s 0.0700 0.0496 0.8305 -1.2332 -0.0134 0.0016 0.0040 44 N2 2px -0.0147 -0.0106 -0.0804 0.1160 -0.0087 0.0086 0.0000 45 N2 2px 0.0307 0.0166 0.0233 0.0049 -0.0245 0.0073 -0.0615 46 N2 2pz 0.0074 0.0100 0.0553 -0.0859 0.0051 -0.0058 0.0010 47 N2 2pz -0.0444 0.0076 -0.0256 -0.0810 0.0091 -0.0381 0.0288 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1106 -0.7871 -0.7740 0.0000 0.0000 -0.1377 -0.0343 -0.0010 0.0113 0.0834 Occ. No. 2.0000 2.0000 2.0000 1.0144 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.1580 0.0194 -0.0037 -0.0009 -0.0022 -0.0026 -0.0010 -0.0028 0.0000 0.0140 2 FE 2py 1.0479 0.1388 -0.0263 -0.0067 -0.0162 -0.0185 -0.0073 -0.0208 -0.0002 0.1028 3 FE 2py 0.5519 0.0618 -0.0451 0.0079 0.0063 -0.0128 -0.0322 0.0297 -0.0007 0.0981 4 FE 2py 0.0006 -0.1812 -0.1069 0.0451 0.0757 0.1936 0.6232 -0.6433 0.0162 -2.3730 5 FE 2py -0.0013 -0.1891 0.3954 -0.0618 -0.0797 4.1381 2.3666 -2.0400 0.0289 -0.8640 6 FE 3d2- 0.0008 0.0692 0.0996 -0.3916 1.2073 -0.0078 -0.0855 -0.0163 -0.0002 -0.0027 7 FE 3d2- 0.0003 0.0256 0.0988 -0.1193 0.3099 0.0193 -0.0298 -0.0087 -0.0002 -0.0028 8 FE 3d2- 0.0023 0.0660 -0.0112 0.0038 -0.0308 -0.4690 -0.2275 0.3609 -0.0020 0.3107 9 FE 3d1- 0.0011 0.0496 0.1233 1.2079 0.4087 -0.0474 0.0504 -0.0064 0.0003 0.0075 10 FE 3d1- 0.0016 0.0069 0.1312 0.3242 0.0922 -0.0024 0.0424 -0.0007 0.0003 0.0014 11 FE 3d1- 0.0029 -0.1096 0.4234 -0.1306 -0.1491 -0.6869 -0.5172 0.2163 -0.0060 -0.0789 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0009 -0.0005 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0005 0.0001 0.0009 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0007 0.0006 0.0004 0.0000 -0.0003 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0065 0.7256 0.3541 -0.0643 -0.1663 0.1012 -0.0782 0.1562 -0.0023 0.0915 16 O23 2pz -0.0063 0.6220 0.2324 -0.0623 -0.1628 0.1268 -0.0830 0.2165 -0.0031 0.2457 17 O23 2pz -0.0015 -0.0530 0.3631 -0.0839 -0.0945 0.9577 1.2809 -1.7946 0.0304 -4.2541 18 N1 1s 0.0026 -0.0775 0.1819 -0.0215 -0.0280 -0.0203 0.0102 -0.0214 0.0001 0.0360 19 N1 2px -0.0019 0.2031 -0.4517 0.0558 0.0845 -0.0922 0.2499 0.0949 -0.4468 0.1043 20 N1 2px -0.0027 0.1636 -0.4273 0.0783 0.1058 -0.2803 0.8107 0.2325 -1.4977 0.1932 21 N1 2py -0.0032 0.3334 -0.7778 0.1079 0.1408 0.0058 -0.0754 0.4149 0.2530 -0.1964 22 N1 2py -0.0050 0.4306 -0.9585 0.1810 0.2398 -0.3030 -0.1367 1.2184 0.8525 -1.2980 23 N1 2pz -0.0027 0.2862 -0.6422 0.0926 0.1108 -0.0222 -0.2902 -0.3332 0.0033 0.1306 24 N1 2pz -0.0037 0.3182 -0.7843 0.1550 0.1990 -0.1618 -0.7740 -1.1000 0.0133 0.3315 25 N2 2py 0.0001 -0.0090 0.0020 0.0056 -0.0027 0.0819 -0.2508 0.1157 -0.2598 -0.1898 26 N2 2py -0.0004 0.0741 -0.1098 0.0227 0.0284 0.0883 -0.7603 0.3757 -0.8702 -0.8213 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.1352 0.2645 0.3407 0.7404 0.9711 1.2050 1.2528 1.2814 1.2985 1.4825 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0222 0.0093 0.0333 -0.0261 -0.0058 -0.0047 0.0000 -0.0025 0.0042 0.0060 2 FE 2py 0.1631 0.0682 0.2458 -0.1969 -0.0442 -0.0358 0.0004 -0.0193 0.0323 0.0475 3 FE 2py 0.1013 0.0823 0.2187 0.1118 0.0060 0.0796 -0.0006 0.0277 -0.0604 -0.1883 4 FE 2py -1.6709 -1.6383 -4.5198 -0.8336 0.4868 -0.4598 0.0007 -0.0307 0.2217 2.7827 5 FE 2py 2.5100 -0.8856 -1.8469 1.2155 -0.0864 0.3770 0.0097 -0.5540 0.4633 -0.2159 6 FE 3d2- 0.0584 -0.1372 0.0163 0.1373 -0.7337 -0.3246 -0.0015 0.1416 0.0591 0.1280 7 FE 3d2- 0.0085 -0.1740 -0.0005 -0.4787 1.6338 0.7293 0.0028 -0.3168 -0.2482 -0.6042 8 FE 3d2- -1.0643 5.0014 0.3368 -0.0698 -2.0183 0.0805 -0.0216 1.9713 0.1280 -0.5530 9 FE 3d1- 0.0822 0.1159 -0.0077 0.2368 0.3497 -0.7246 0.0015 -0.1427 0.0183 0.0738 10 FE 3d1- -0.0494 0.0718 -0.0922 -0.8086 -0.7940 1.6827 -0.0052 0.4347 -0.1546 -0.5758 11 FE 3d1- -0.0681 -3.0780 4.6718 1.6267 1.3081 -0.5828 0.0181 -1.7067 -0.2828 -1.4646 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0012 -0.0009 -0.0008 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0003 0.0049 -0.0003 -0.0011 -0.0016 -0.0297 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0023 0.0090 0.0000 0.0022 0.0020 -0.0029 15 O23 2pz -0.2081 -0.1403 -0.2755 0.1071 -0.1440 -0.3562 -0.0027 0.1288 -0.2451 -1.4078 16 O23 2pz -0.4896 -0.3729 -0.8868 0.0872 0.0672 -0.3912 0.0058 -0.2855 0.5815 2.9535 17 O23 2pz 1.9199 -3.7971 -0.5486 0.9459 1.2984 -0.0508 0.0081 -1.1782 -0.9119 -0.7783 18 N1 1s 0.1604 -0.0087 -0.1368 -0.2188 0.0000 -0.0440 -0.0005 0.0213 -0.0278 0.0178 19 N1 2px -0.0369 -0.1407 -0.0107 0.7145 0.2694 0.3056 -1.4141 1.0188 -0.1358 0.0680 20 N1 2px -0.6119 -2.3908 0.4073 -0.7323 0.5911 -0.1715 1.0141 -1.3462 0.0115 0.3028 21 N1 2py 0.0339 -0.0334 -0.1209 0.8588 0.1436 0.5371 0.8157 0.1697 1.2262 -0.2742 22 N1 2py -0.6673 -0.4885 0.0801 -1.9466 0.2545 -0.0628 -0.5862 0.0383 -1.3838 0.2349 23 N1 2pz -0.1709 0.1604 -0.1793 0.8635 -0.2443 0.5416 0.0067 -1.1263 -1.0699 0.0379 24 N1 2pz -1.8911 1.6846 -1.4603 -1.7839 -0.2484 -0.1509 -0.0132 1.5793 0.8573 0.6515 25 N2 2py 0.0480 0.1055 -0.0514 -0.1887 -0.1611 0.0052 -0.7958 -0.8248 0.7455 -0.1966 26 N2 2py 0.1937 1.8274 -0.3130 -0.3396 -0.3851 0.1163 0.5586 1.2043 -0.7122 -0.1443 Orbital 21 22 23 24 25 26 Energy 2.3594 5.0851 5.0908 5.1049 5.6051 40.3033 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.2337 0.0020 -0.0011 0.0028 -0.0014 1.7593 2 FE 2py -1.8821 0.0177 -0.0106 0.0261 -0.0145 1.1287 3 FE 2py 2.3479 -0.0266 0.0187 -0.0536 0.0065 -0.6053 4 FE 2py -2.8341 0.0752 -0.0431 0.3226 0.4773 0.5189 5 FE 2py -0.8325 0.0016 -0.0165 -0.0216 0.4401 0.1409 6 FE 3d2- 0.0096 0.0000 0.0008 0.0070 0.0019 -0.0002 7 FE 3d2- -0.0254 0.0002 -0.0037 -0.0353 0.0192 0.0010 8 FE 3d2- 0.6553 0.0026 0.0125 -0.0660 -0.2126 -0.1178 9 FE 3d1- -0.0242 0.0069 -0.0047 0.0105 -0.0029 0.0033 10 FE 3d1- 0.1080 -0.0153 0.0098 -0.0529 0.0572 -0.0175 11 FE 3d1- 1.1139 -0.0506 0.0196 -0.1553 -0.9858 -0.2073 12 FE 4f3- -0.0009 0.8078 1.1596 -0.0528 0.0046 0.0000 13 FE 4f2- 0.0086 -0.2840 0.2597 1.3610 0.0456 0.0016 14 FE 4f1- 0.0136 1.1254 -0.7668 0.3808 0.0338 0.0020 15 O23 2pz -0.0543 0.0079 -0.0088 -0.0582 -0.0220 0.0019 16 O23 2pz -0.3349 0.0065 0.0073 0.2125 0.1240 0.0683 17 O23 2pz -1.3203 -0.0021 -0.0254 -0.0294 0.1199 0.2282 18 N1 1s 0.0003 -0.0264 0.0068 -0.0690 2.1176 -0.0025 19 N1 2px -0.1179 -0.0003 0.0093 -0.0049 0.1135 0.0091 20 N1 2px -0.0663 -0.0061 -0.0271 0.0417 -0.1011 0.0209 21 N1 2py -0.1324 -0.0092 0.0001 -0.0182 0.1645 0.0117 22 N1 2py 0.0566 0.0221 0.0026 0.0443 0.0684 0.0022 23 N1 2pz -0.1302 -0.0011 -0.0014 -0.0105 0.1476 0.0100 24 N1 2pz -0.2941 0.0212 0.0013 0.0925 0.1410 0.0659 25 N2 2py 0.0358 0.0032 0.0027 -0.0056 -0.0160 -0.0021 26 N2 2py 0.0858 -0.0070 -0.0083 -0.0115 0.1216 -0.0170 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4871 0.4768 0.9539 1.8259 3.6549 0.1254 0.0626 2px 4.2670 0.0000 0.0000 1.5254 3.6405 1.1587 2.4133 2pz 4.7690 0.0000 0.0000 1.6705 3.3328 2.4563 1.2276 3d0 1.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2730 0.0000 0.0000 1.9192 3.2527 3.5971 -0.0344 3d2- 2.1336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7406 0.4768 0.9539 6.9410 13.8810 7.3375 3.6691 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01132725 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01019342 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.53641593 0.00000000 0.00000000 -214.28396091 0.00000000 -452.73458850 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.49028693 0.00000000 0.00000000 -30.24618933 0.00000000 4.06320987 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.97285878 0.00000000 0.00000000 119.35154130 0.00000000 -238.32440008 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.39879720 0.00000000 0.00000000 -17.03265080 0.00000000 34.43144800 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.73393087 -0.00259552 0.88538367 -0.00107306 -0.05469176 0.80673842 symmetry species 2 0.77651294 0.00069130 0.77901280 symmetry species 3 0.58792484 0.35054671 0.12987006 -0.00889285 0.01169455 0.74621897 symmetry species 4 0.77692005 0.00064545 0.77748739 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0010 0.0061 0.0103 0.0058 0.0099 0.0008 0.0004 2px 0.0013 0.0000 0.0000 0.0100 0.0220 0.0112 0.0200 2pz -0.0045 0.0000 0.0000 0.0145 0.0341 0.0188 0.0114 3d0 1.4796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.4019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.8829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0008 0.0000 0.0000 0.0079 0.0176 0.0268 0.0004 3d2- 1.5169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.4940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 6.7719 0.0061 0.0103 0.0382 0.0837 0.0576 0.0322 Total electronic charge= 7.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4861 0.4768 0.9541 1.8259 3.6550 0.1254 0.0626 2px 4.2671 0.0000 0.0000 1.5255 3.6391 1.1573 2.4131 2pz 4.7634 0.0000 0.0000 1.6726 3.3378 2.4568 1.2269 3d0 2.9659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2730 0.0000 0.0000 1.9191 3.2520 3.5972 -0.0344 3d2- 2.1336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7373 0.4768 0.9541 6.9431 13.8839 7.3366 3.6682 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00228723 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00115340 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.28188293 0.00000000 0.00000000 -214.23304911 0.00000000 -453.15172125 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.23575393 0.00000000 0.00000000 -30.19527753 0.00000000 3.64607711 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.41050226 0.00000000 0.00000000 119.48375298 0.00000000 -238.89425524 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.96115372 0.00000000 0.00000000 -16.90043912 0.00000000 33.86159284 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.81127583 0.00100204 0.79498460 -0.00029364 0.00196950 0.79145101 symmetry species 2 0.78991302 0.00217794 0.79586713 symmetry species 3 0.79094528 0.00178155 0.78709858 0.01717754 -0.00858508 -0.14437763 symmetry species 4 0.79159738 0.00199087 0.79124480 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0001 0.0062 0.0106 0.0058 0.0101 0.0008 0.0004 2px 0.0013 0.0000 0.0000 0.0102 0.0201 0.0107 0.0227 2pz 0.0010 0.0000 0.0000 0.0172 0.0316 0.0178 0.0102 3d0 0.6618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.5042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.5330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0009 0.0000 0.0000 0.0081 0.0179 0.0293 0.0004 3d2- 1.5421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.5254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 6.7697 0.0062 0.0106 0.0413 0.0798 0.0585 0.0338 Total electronic charge= 7.000000 Mulliken population Analysis for root number: 3 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4871 0.4773 0.9542 1.8266 3.6553 0.1255 0.0628 2px 4.2679 0.0000 0.0000 1.5263 3.6394 1.1604 2.4280 2pz 4.7690 0.0000 0.0000 1.6892 3.3424 2.4583 1.2314 3d0 1.9708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2730 0.0000 0.0000 1.9191 3.2521 3.6026 -0.0344 3d2- 2.1335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.6836 0.4773 0.9542 6.9612 13.8891 7.3467 3.6878 Total electronic charge= 63.000000 Expectation values of various properties for root number: 3 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01795151 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01681768 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.14573089 0.00000000 0.00000000 -214.45875052 0.00000000 -453.31189238 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.09960189 0.00000000 0.00000000 -30.42097894 0.00000000 3.48590599 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.73959057 0.00000000 0.00000000 119.77006111 0.00000000 -238.50965167 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.63206541 0.00000000 0.00000000 -16.61413099 0.00000000 34.24619640 Spin density matrix for root number: 3 -------------------------------------- symmetry species 1 0.73569982 0.00100229 0.81223170 0.00128579 0.05514114 0.87187728 symmetry species 2 0.77956969 0.00105408 0.78174418 symmetry species 3 0.12031173 -0.34963136 0.58981580 -0.00788811 -0.00374142 0.74881633 symmetry species 4 0.77942260 0.00110677 0.78051087 Mulliken spin population Analysis for root number: 3 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0010 0.0069 0.0107 0.0065 0.0103 0.0007 0.0003 2px 0.0010 0.0000 0.0000 0.0113 0.0198 0.0058 0.0137 2pz -0.0045 0.0000 0.0000 0.0053 0.0299 0.0159 0.0057 3d0 1.4779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.8488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.4583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0009 0.0000 0.0000 0.0080 0.0185 0.0272 0.0004 3d2- 1.5222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.4996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 6.8031 0.0069 0.0107 0.0311 0.0786 0.0495 0.0201 Total electronic charge= 7.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.13 0.00 - Input processing : 0.11 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.02 0.00 2) Wave function optimization : 1041.07 0.94 - transformation section : 969.39 0.87 . AO=>MO integral transformation : 285.64 0.26 . Fock-matrix generation : 232.02 0.21 - CI optimization : 56.98 0.05 . construct Hdiag : 0.03 0.00 . construct Hsel : 48.65 0.04 . Davidson diagonalization : 3.77 0.00 .. sigma vector generation : 2.92 0.00 .. HCSCE : 0.06 0.00 .. page_in/page_out : 0.09 0.00 . density matrix generation : 4.05 0.00 - orbital optimization : 14.61 0.01 3) Output section : 68.46 0.06 - Create/update the file RELAX : 62.26 0.06 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 6.19 0.01 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 1109.66 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 180.57 13.00 2347.41 16.00 2889.12 15 JOBIPH 720.96 130.00 641.72 325.00 3469.73 20 JOBOLD 78.29 27.00 78.23 0.00 0.00 27 TEMP02 269.34 143.00 1540.60 58.00 624.86 32 RELAX 132.09 1.00 0.43 21.00 138.59 33 COMFILE 2842.51 14.00 2836.73 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 18081.00 4628496.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 18413.00 4636032.02 420.00 7122.30 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Mon Feb 3 18:29:00 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 72+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/72+/molcas/72+.OneInt Making symbolic link JOBIPH /work1/yannick/Fer/C2V/72+/molcas/72+.JobIph Making symbolic link JOBMIX /work1/yannick/Fer/C2V/72+/molcas/72+.JobMix Making symbolic link PT2ORB /work1/yannick/Fer/C2V/72+/molcas/72+.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fer/C2V/72+/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fer/C2V/72+/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fer/C2V/72+/molcas/72+.ComFile Making symbolic link ORDINT /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/72+/molcas/72+.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fer/C2V/72+/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fer/C2V/72+/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/72+/molcas/72+.molcas_info Existing file returncode --- Start Module: caspt2 at Mon Feb 3 18:29:02 CET 2003 Input File: yannick.temp_interpret.7540 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 18:29:03 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 18:20:12 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 3.5 State symmetry 3 Number of configuration state fnc. 108 Number of root(s) available 3 This is a MULTISTATE CASSCF reference Number of CI roots used 3 These are: 1 2 3 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 475000 Total, for PRPCTL : 1301179 ---------------------------------------------------------------------------- ---- Available workspace now: 33547455 Approximate needs (provisional guess only): Needed for POLY3: 356420 MKRHS: 452850 SIGMA: 799688 PRPCTL: 1301179 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6787 -3.1191 -3.1059 -1.5542 -1.5375 -0.9709 -0.9138 -0.8243 -0.7977 -0.7501 1 FE 1s 0.6128 -0.0011 0.0001 -0.0390 0.0064 -0.0812 -0.0042 -0.0535 -0.0014 0.0005 2 FE 1s 1.0860 -0.0029 0.0004 -0.0812 0.0133 -0.1745 -0.0091 -0.0967 -0.0024 0.0009 3 FE 1s 0.7219 0.0010 -0.0002 -0.0658 0.0107 -0.1423 -0.0078 -0.1659 -0.0045 0.0017 4 FE 1s 0.0236 0.0014 -0.0004 0.1703 -0.0287 0.2419 0.0126 0.0377 0.0008 -0.0024 5 FE 1s -0.0081 -0.0023 0.0004 -0.0132 0.0025 -0.0565 -0.0031 0.0260 0.0009 0.0006 6 FE 1s 0.0007 0.0000 0.0000 -0.0040 0.0007 0.0116 0.0009 0.0472 0.0014 -0.0004 7 FE 2px 0.0000 0.0383 0.1531 -0.0015 -0.0090 -0.0006 0.0127 0.0003 -0.0118 0.0048 8 FE 2px 0.0002 0.2542 1.0156 -0.0107 -0.0628 -0.0045 0.0903 0.0019 -0.0845 0.0342 9 FE 2px 0.0002 0.1339 0.5349 -0.0034 -0.0197 -0.0015 0.0303 0.0021 -0.0660 0.0502 10 FE 2px 0.0000 0.0010 0.0050 0.0082 0.0461 0.0043 -0.0708 -0.0034 0.1091 -0.0611 11 FE 2px 0.0000 0.0000 0.0003 -0.0004 -0.0025 0.0002 -0.0016 -0.0079 0.2200 -0.2134 12 FE 2pz -0.0001 -0.1525 0.0382 0.0098 -0.0016 0.0153 0.0007 -0.0167 -0.0005 0.0001 13 FE 2pz -0.0006 -1.0109 0.2530 0.0688 -0.0113 0.1089 0.0047 -0.1192 -0.0037 0.0007 14 FE 2pz 0.0005 -0.5377 0.1345 0.0273 -0.0044 0.0314 0.0008 -0.1049 -0.0029 0.0009 15 FE 2pz -0.0008 -0.0045 0.0015 -0.0644 0.0103 -0.0443 0.0005 0.2924 0.0080 -0.0023 16 FE 2pz 0.0009 0.0023 -0.0005 0.0104 -0.0019 0.0427 0.0035 0.1805 0.0046 -0.0022 17 FE 3d0 0.0015 0.0005 -0.0001 0.0056 -0.0005 0.0565 0.0016 -0.0096 -0.0025 -0.0010 18 FE 3d0 0.0015 0.0036 -0.0009 0.0065 -0.0008 0.0381 0.0014 0.0120 -0.0007 -0.0006 19 FE 3d0 0.0002 -0.0079 0.0017 0.0112 -0.0018 0.0022 -0.0003 0.0260 0.0007 -0.0004 20 FE 3d1+ -0.0001 0.0006 0.0024 -0.0066 -0.0365 -0.0083 0.1520 -0.0034 0.0563 -0.0999 21 FE 3d1+ -0.0001 0.0003 0.0011 -0.0056 -0.0315 -0.0043 0.0752 -0.0030 0.0664 -0.0970 22 FE 3d1+ 0.0000 0.0005 0.0015 -0.0001 0.0011 -0.0020 0.0295 -0.0054 0.1418 -0.1443 23 FE 3d2+ 0.0000 -0.0001 -0.0004 0.0040 0.0228 0.0035 -0.0548 0.0029 -0.1156 -0.0503 24 FE 3d2+ 0.0007 -0.0002 -0.0004 0.0027 0.0179 0.0005 -0.0228 0.0017 -0.0932 -0.0168 25 FE 3d2+ -0.0002 0.0003 0.0013 0.0014 0.0074 0.0023 -0.0468 0.0058 -0.1706 0.1451 26 FE 4f0 -0.0003 -0.0009 0.0002 0.0010 -0.0002 0.0000 0.0001 -0.0010 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0002 0.0009 0.0002 0.0011 0.0001 -0.0035 -0.0006 0.0003 -0.0001 28 FE 4f2+ 0.0000 -0.0004 -0.0003 -0.0003 -0.0017 0.0000 0.0023 0.0009 0.0011 0.0039 29 FE 4f3+ -0.0001 0.0004 0.0003 0.0012 -0.0002 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0001 0.0004 -0.0002 0.0813 0.0867 -0.1366 0.1829 0.0236 0.0076 0.0441 31 H1 1s -0.0005 0.0008 -0.0006 0.0022 0.0121 -0.0525 0.0779 0.0452 0.0912 -0.0514 32 H2 1s 0.0004 0.0009 -0.0001 0.1143 -0.1204 -0.2441 -0.2016 0.0501 -0.0054 -0.0443 33 H2 1s -0.0010 0.0018 0.0001 -0.0015 -0.0124 -0.0924 -0.0840 0.1004 -0.0868 0.0507 34 O1 1s -0.0006 -0.0039 -0.0030 -0.3074 -0.3139 -0.0084 0.0524 0.0250 0.0270 0.0109 35 O1 1s 0.0000 0.0058 0.0050 0.3552 0.3706 0.0218 -0.0922 -0.0303 0.0129 -0.1036 36 O1 2px -0.0007 -0.0041 -0.0029 0.0176 0.0281 -0.2842 0.3809 0.0577 0.0272 0.0794 37 O1 2px -0.0004 -0.0047 -0.0014 0.0052 0.0031 -0.2296 0.3173 0.0240 -0.0111 0.0944 38 O1 2px 0.0017 -0.0006 -0.0001 0.0244 0.0088 -0.0181 0.0587 -0.0232 -0.1080 0.1040 39 O23 1s -0.0011 -0.0051 0.0055 -0.4348 0.4392 -0.0108 -0.0548 0.0536 -0.0240 -0.0106 40 O23 1s -0.0001 0.0065 -0.0077 0.4985 -0.5148 0.0328 0.0978 -0.0603 -0.0168 0.1034 41 O23 2px 0.0008 0.0029 -0.0016 -0.0091 0.0228 0.2614 0.1084 -0.0677 0.4322 0.5940 42 O23 2px 0.0006 0.0042 0.0006 -0.0040 0.0042 0.2101 0.0964 -0.0303 0.3245 0.5260 43 O23 2px -0.0017 0.0007 -0.0001 -0.0213 0.0113 0.0138 0.0104 0.0348 -0.1961 0.3288 44 O23 2py 0.0008 0.0045 -0.0053 -0.0202 0.0287 0.4373 0.4236 -0.1032 -0.2249 -0.2511 45 O23 2py 0.0003 0.0059 -0.0051 -0.0096 0.0053 0.3517 0.3487 -0.0419 -0.2036 -0.1949 46 O23 2py -0.0028 0.0008 -0.0006 -0.0375 0.0171 0.0221 0.0645 0.0457 -0.0084 -0.0698 47 N1 1s 0.0020 -0.0018 0.0021 0.0038 -0.0016 0.0248 0.0103 0.1491 0.0895 -0.0738 48 N1 2px 0.0002 0.0015 -0.0013 -0.0056 0.0026 -0.0560 -0.0245 -0.3569 -0.2207 0.1759 49 N1 2px -0.0008 0.0002 -0.0036 -0.0059 -0.0133 -0.0402 -0.0118 -0.2882 -0.3470 0.2960 50 N1 2py 0.0003 0.0025 -0.0027 -0.0100 0.0024 -0.0969 -0.0420 -0.6172 -0.3930 0.3248 51 N1 2py -0.0014 0.0014 -0.0018 -0.0056 0.0053 -0.0687 -0.0459 -0.5055 -0.4084 0.3241 52 N1 2pz 0.0003 0.0018 -0.0021 -0.0090 0.0021 -0.0796 -0.0329 -0.4932 -0.3275 0.2597 53 N1 2pz -0.0019 0.0058 -0.0033 -0.0056 0.0006 -0.0775 -0.0371 -0.6133 -0.3480 0.3008 54 N2 1s 0.0010 -0.0015 -0.0013 0.0021 0.0005 0.0130 -0.0068 0.0791 -0.0832 0.0716 55 N2 2px 0.0000 -0.0021 -0.0016 0.0061 0.0000 0.0590 -0.0326 0.3794 -0.4209 0.3590 56 N2 2px 0.0009 -0.0015 -0.0025 0.0031 -0.0042 0.0429 -0.0334 0.3185 -0.5031 0.4210 57 N2 2pz 0.0000 0.0014 0.0012 -0.0046 0.0004 -0.0418 0.0217 -0.2630 0.3066 -0.2525 58 N2 2pz -0.0010 0.0035 0.0010 -0.0028 0.0012 -0.0414 0.0249 -0.3246 0.3224 -0.2919 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0538 -0.9726 -1.0167 -0.1869 -0.1545 -0.1423 -0.0892 -0.0703 -0.0408 -0.0111 1 FE 1s -0.0006 0.0001 0.0002 -0.0350 0.0004 0.0160 -0.0536 0.0002 0.0001 0.0029 2 FE 1s -0.0008 0.0005 0.0006 -0.0826 0.0007 0.0270 -0.1222 0.0002 0.0002 0.0072 3 FE 1s -0.0020 -0.0003 -0.0002 -0.0577 0.0014 0.0660 -0.1110 0.0015 0.0002 0.0027 4 FE 1s 0.0505 0.0021 0.0027 0.5335 0.0080 -0.1296 1.0418 -0.0216 -0.0245 -1.2139 5 FE 1s -0.0100 -0.0001 -0.0004 0.0516 0.0166 0.8070 2.6065 0.0228 -0.0254 -0.2753 6 FE 1s -0.0027 -0.0003 -0.0002 0.9422 -0.0098 -0.4413 -1.7731 -0.0067 0.0171 0.3800 7 FE 2px 0.0001 -0.0026 0.0013 0.0000 0.0055 -0.0001 -0.0001 0.0047 0.0018 0.0001 8 FE 2px 0.0010 -0.0191 0.0094 -0.0002 0.0399 -0.0008 -0.0007 0.0341 0.0134 0.0007 9 FE 2px -0.0013 0.0122 0.0040 0.0001 -0.0188 0.0007 0.0000 0.0268 0.0150 -0.0002 10 FE 2px 0.0019 -0.0070 -0.0200 -0.0006 0.5460 -0.0180 0.0074 -1.0358 0.1158 -0.0058 11 FE 2px 0.0068 -0.0777 -0.0065 0.0033 -1.9001 0.0583 -0.0114 1.4482 -0.7252 0.0009 12 FE 2pz 0.0010 0.0001 0.0001 0.0003 -0.0002 -0.0053 0.0033 -0.0002 -0.0002 -0.0101 13 FE 2pz 0.0069 0.0008 0.0007 0.0023 -0.0016 -0.0388 0.0242 -0.0012 -0.0014 -0.0738 14 FE 2pz 0.0031 0.0003 0.0002 0.0465 0.0004 0.0207 0.0712 0.0001 -0.0011 -0.0279 15 FE 2pz -0.0219 -0.0016 -0.0018 -0.4311 -0.0121 -0.4565 -0.7099 0.0066 0.0250 1.1039 16 FE 2pz 0.0141 0.0010 0.0009 0.4381 0.0682 2.3219 0.5279 -0.0085 -0.0364 -3.0797 17 FE 3d0 1.2102 0.0947 0.0775 -0.0203 -0.0008 -0.0275 -0.0293 0.0010 -0.0004 -0.1077 18 FE 3d0 0.3720 0.0298 0.0251 -0.0168 0.0000 -0.0059 -0.0297 -0.0004 0.0000 -0.1315 19 FE 3d0 0.0201 0.0017 0.0019 0.0958 -0.0130 -0.3649 0.3657 -0.0010 0.0015 1.4522 20 FE 3d1+ -0.0559 1.1452 -0.5212 0.0010 0.0094 -0.0007 0.0023 -0.0422 0.0875 -0.0006 21 FE 3d1+ -0.0146 0.3091 -0.1498 -0.0010 -0.0336 0.0015 -0.0019 0.0453 0.0256 -0.0009 22 FE 3d1+ 0.0077 -0.0997 0.0028 -0.0027 0.2571 -0.0070 -0.0042 0.1915 -0.1036 0.0026 23 FE 3d2+ 0.1154 -0.5352 -1.1327 0.0006 0.0234 -0.0008 0.0011 0.0567 0.0461 -0.0006 24 FE 3d2+ 0.0307 -0.1419 -0.3178 -0.0005 0.0161 0.0001 -0.0005 -0.0374 0.0478 0.0002 25 FE 3d2+ -0.0113 0.1232 0.0200 -0.0013 -0.0824 0.0023 -0.0075 0.9416 -0.3904 0.0079 26 FE 4f0 -0.0019 -0.0004 -0.0001 -0.0008 0.0001 0.0006 -0.0014 0.0007 0.0006 0.0039 27 FE 4f1+ -0.0001 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ 0.0001 -0.0010 -0.0007 0.0001 -0.0001 -0.0002 0.0000 -0.0011 -0.0027 -0.0006 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0226 -0.0363 0.0044 0.0154 -0.0051 -0.0221 0.0433 -0.0397 0.0452 -0.0045 31 H1 1s 0.0107 -0.0610 -0.0030 -0.0603 -0.0767 0.0311 -0.1781 0.3670 -0.2313 -0.1190 32 H2 1s 0.0362 0.0407 -0.0005 0.0300 0.0030 -0.0442 0.0840 0.0376 -0.0466 -0.0073 33 H2 1s 0.0058 0.0626 0.0041 -0.1227 0.0762 0.0586 -0.3537 -0.3767 0.2381 -0.2369 34 O1 1s 0.0122 -0.0619 -0.0076 0.0403 -0.0399 -0.0387 0.0609 -0.0507 0.0321 -0.0290 35 O1 1s -0.0348 0.0932 0.0186 -0.1283 0.2094 0.1191 -0.2283 0.0420 -0.0281 0.0522 36 O1 2px 0.0371 -0.0839 0.0012 -0.0262 0.0631 0.0208 -0.0310 0.1088 -0.1017 -0.0200 37 O1 2px 0.0464 -0.0916 0.0008 0.0033 0.1235 0.0476 0.0096 0.0745 -0.1455 0.0033 38 O1 2px 0.0139 0.0043 0.0026 0.2504 0.4266 -0.1139 0.7431 -1.8930 1.3080 -0.0759 39 O23 1s 0.0076 0.0634 0.0087 0.0794 0.0361 -0.0799 0.1192 0.0496 -0.0341 -0.0568 40 O23 1s -0.0425 -0.0988 -0.0239 -0.2519 -0.1962 0.2523 -0.4489 -0.0396 0.0332 0.1002 41 O23 2px -0.0182 -0.0226 -0.1341 0.0248 0.1061 -0.0247 0.0282 -0.0531 -0.1247 0.0221 42 O23 2px -0.0276 -0.0200 -0.1314 -0.0052 0.0705 -0.0516 -0.0136 -0.0905 -0.1834 0.0009 43 O23 2px -0.0219 0.0982 -0.0077 -0.2514 0.7539 0.0758 -0.7222 -0.3934 0.9324 0.0673 44 O23 2py -0.0497 -0.0913 0.0724 0.0454 0.0093 -0.0403 0.0523 0.1546 -0.0473 0.0356 45 O23 2py -0.0635 -0.1037 0.0681 -0.0061 0.0970 -0.0928 -0.0184 0.1340 -0.0632 -0.0027 46 O23 2py -0.0209 -0.0550 0.0040 -0.4331 0.0612 0.1779 -1.2510 -1.9464 1.0211 0.1104 47 N1 1s 0.0012 -0.0209 0.0001 -0.0607 0.0200 -0.0325 -0.0717 0.0025 0.0121 -0.0274 48 N1 2px -0.0064 0.0620 -0.0074 0.0391 -0.1096 -0.0362 0.0820 -0.1869 -0.2677 -0.0450 49 N1 2px -0.0025 0.1198 0.0119 -0.0065 -0.0201 -0.2092 0.1379 -0.9397 -0.6443 0.0171 50 N1 2py -0.0124 0.1060 0.0114 0.0691 0.0408 -0.0690 0.1463 0.0912 0.2489 -0.0874 51 N1 2py 0.0001 0.1628 0.0096 -0.0081 0.1684 -0.3645 0.2432 0.4702 0.6279 0.0061 52 N1 2pz 0.0061 0.0898 0.0023 0.0858 0.0164 0.1614 0.1504 -0.0941 -0.1203 0.4004 53 N1 2pz -0.0241 0.1337 0.0082 0.0506 0.0918 0.1505 0.1573 -0.2918 -0.3365 1.0225 54 N2 1s -0.0020 0.0209 -0.0002 -0.0304 -0.0217 -0.0155 -0.0360 -0.0040 -0.0125 -0.0141 55 N2 2px -0.0090 0.1232 0.0064 -0.0394 -0.0168 0.0394 -0.0827 -0.0171 0.0820 0.0495 56 N2 2px -0.0251 0.1994 0.0124 0.0051 0.1521 0.2035 -0.1364 -0.0660 0.2187 -0.0056 57 N2 2pz 0.0143 -0.0880 -0.0007 0.0435 -0.0089 0.0820 0.0762 0.0960 0.1242 0.2013 58 N2 2pz 0.0052 -0.1353 -0.0094 0.0265 -0.0826 0.0824 0.0798 0.2980 0.3547 0.5170 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0082 0.0050 0.0532 0.0580 0.1279 0.1479 0.1839 0.2129 0.2179 0.2886 1 FE 1s 0.0006 -0.0072 0.0081 0.1763 -0.0009 -0.0107 0.0186 -0.0004 0.0009 0.0008 2 FE 1s 0.0007 0.0167 0.0156 0.3478 -0.0044 -0.0714 0.0283 -0.0027 0.0015 0.0005 3 FE 1s 0.0039 -0.1454 0.0295 0.6137 0.0100 0.1958 0.0993 0.0078 0.0047 0.0074 4 FE 1s -0.0624 3.4056 -0.2295 -4.2550 -0.3847 -6.1814 1.3811 -0.1184 -0.0210 -0.1034 5 FE 1s 0.0376 -2.0938 0.1631 3.3142 0.1271 2.0043 -0.9166 0.0188 0.0046 0.0166 6 FE 1s -0.0029 0.1184 -0.0258 -0.6084 0.0187 0.2823 0.2521 0.0139 0.0022 0.0067 7 FE 2px -0.0096 -0.0002 -0.0034 0.0002 -0.0273 0.0013 -0.0002 0.0078 0.0015 0.0174 8 FE 2px -0.0700 -0.0015 -0.0248 0.0016 -0.2000 0.0093 -0.0014 0.0575 0.0104 0.1281 9 FE 2px -0.0247 0.0008 0.0099 -0.0001 -0.1553 0.0091 -0.0017 0.0488 0.0578 0.0855 10 FE 2px 0.5585 -0.0027 0.0484 -0.0033 2.4370 -0.1411 0.0280 -0.7290 -1.2144 0.0780 11 FE 2px -2.0802 -0.0129 -1.4666 0.0664 0.0246 0.0260 -0.0067 -0.0077 0.8534 -1.5053 12 FE 2pz 0.0001 0.0146 0.0002 0.0050 0.0020 0.0294 0.0022 0.0006 -0.0001 0.0000 13 FE 2pz 0.0004 0.1066 0.0018 0.0368 0.0147 0.2160 0.0164 0.0042 -0.0004 -0.0002 14 FE 2pz 0.0007 0.0034 0.0021 0.0417 0.0088 0.1489 -0.0305 0.0013 -0.0008 0.0002 15 FE 2pz -0.0011 -1.1063 -0.0404 -1.0013 -0.0342 -0.5125 -0.8268 -0.0071 0.0016 0.0264 16 FE 2pz 0.0023 1.3045 0.0064 0.4325 -0.0487 -0.5946 -0.0095 -0.0178 -0.0037 -0.0108 17 FE 3d0 0.0013 -0.0997 0.0020 0.0520 -0.0060 -0.0981 0.1392 0.0010 0.0013 0.0000 18 FE 3d0 -0.0002 0.0061 -0.0048 -0.0927 -0.0092 -0.1161 0.2271 0.0052 0.0031 -0.0010 19 FE 3d0 0.0032 -0.1915 0.0576 1.1225 0.0938 1.2805 -4.3642 -0.0869 -0.0420 -0.0068 20 FE 3d1+ -0.0380 0.0002 -0.0169 -0.0039 -0.0684 0.0078 -0.0001 -0.0713 0.0794 -0.0803 21 FE 3d1+ -0.0322 -0.0013 -0.0242 0.0099 0.0978 -0.0039 0.0049 -0.1314 0.0406 -0.0678 22 FE 3d1+ 0.6490 0.0183 0.9444 -0.0411 0.1194 -0.0711 -0.0509 2.0220 0.4944 1.4110 23 FE 3d2+ -0.0454 0.0002 -0.0357 -0.0008 0.0364 0.0013 0.0029 -0.1566 0.0176 0.0718 24 FE 3d2+ -0.0522 -0.0014 -0.0661 0.0073 -0.0645 0.0073 0.0035 -0.1451 -0.0749 0.0478 25 FE 3d2+ 0.9045 0.0262 0.9876 -0.0435 0.1975 -0.0699 -0.0720 3.2416 -0.1263 -2.0288 26 FE 4f0 -0.0007 -0.0015 0.0005 0.0036 0.0006 -0.0014 -0.0010 0.0000 0.0001 0.0009 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0010 -0.0014 -0.0001 0.0003 0.0004 0.0056 0.0022 28 FE 4f2+ 0.0023 -0.0004 -0.0012 0.0000 0.0025 -0.0004 -0.0004 -0.0023 -0.0040 -0.0056 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0008 -0.0061 0.0020 -0.0010 0.0001 0.0003 30 H1 1s -0.0100 0.0735 0.0372 -0.0642 0.0190 0.0785 -0.0402 -0.0260 0.1749 -0.0194 31 H1 1s -0.1722 0.2251 0.0543 -0.4684 0.2806 0.8392 -0.1918 -0.0399 2.3593 -0.6859 32 H2 1s 0.0078 0.1446 -0.0458 -0.1213 -0.0051 0.1556 -0.0769 0.0301 -0.1756 0.0232 33 H2 1s 0.1714 0.4277 -0.1114 -0.9107 -0.1384 1.6959 -0.3274 0.1190 -2.3573 0.7675 34 O1 1s 0.0433 0.0214 0.0292 -0.0749 0.0555 0.0691 0.0264 -0.0234 0.0349 -0.0778 35 O1 1s -0.0922 -0.0585 -0.0973 0.2868 -0.5895 -0.6046 -0.0783 0.0845 -0.3424 1.1217 36 O1 2px 0.0148 -0.0828 -0.0741 -0.0641 0.0271 0.0198 0.0257 -0.0381 -0.2267 0.0403 37 O1 2px 0.0505 -0.1827 -0.1686 -0.0074 0.1001 0.0082 -0.0335 -0.1568 -0.7398 -0.0073 38 O1 2px 0.7262 0.8307 0.7631 0.4090 -0.4682 -1.2955 -0.3094 -0.4105 -2.1408 2.0648 39 O23 1s -0.0436 0.0410 -0.0392 -0.1433 -0.0419 0.1440 0.0516 0.0315 -0.0351 0.0791 40 O23 1s 0.0894 -0.1083 0.1311 0.5489 0.4738 -1.2755 -0.1592 -0.1390 0.3431 -1.1467 41 O23 2px -0.1270 0.0803 -0.1508 0.0755 -0.0186 -0.0233 -0.0272 0.2227 -0.0805 0.0838 42 O23 2px -0.1969 0.1768 -0.3263 0.0317 0.0571 -0.0261 0.0327 0.5775 -0.2303 0.0667 43 O23 2px 2.4312 -0.8079 2.9921 -0.5679 -1.0050 1.3040 0.3127 1.5919 -1.5975 1.1631 44 O23 2py 0.0873 0.1439 0.0116 0.1127 0.0331 -0.0305 -0.0345 -0.1708 -0.2131 0.0088 45 O23 2py 0.1644 0.3102 -0.0062 0.0212 0.0702 -0.0137 0.0914 -0.4974 -0.7149 -0.0178 46 O23 2py -0.5262 -1.4771 -0.8871 -0.7034 0.3132 2.2556 0.6262 -1.2224 -1.5164 1.8192 47 N1 1s -0.0177 0.1031 -0.0241 0.0771 -0.0607 0.0404 0.0364 0.0106 -0.0042 -0.0733 48 N1 2px 0.3679 -0.0826 -0.1592 -0.1125 -0.1622 -0.0276 -0.0705 -0.1514 0.0912 0.0315 49 N1 2px 1.0220 -0.2432 -0.8154 -0.3857 -0.6342 -0.2662 -0.9512 -1.9532 0.4516 0.9940 50 N1 2py 0.0228 -0.1402 -0.0649 -0.1988 0.1127 -0.0761 -0.1285 0.1031 -0.0673 -0.0978 51 N1 2py 0.3136 -0.3889 0.1276 -0.7136 1.2091 -0.6894 -1.7445 1.3066 -0.2359 -0.0498 52 N1 2pz -0.0953 -0.0191 0.2194 -0.2248 -0.0318 -0.0022 0.2881 -0.0392 -0.1024 -0.1413 53 N1 2pz -0.3031 -0.2020 0.8080 -1.3711 0.3672 -0.6910 2.4337 -0.6628 -0.3846 0.0745 54 N2 1s 0.0173 0.0520 0.0288 0.0365 0.0640 0.0133 0.0184 -0.0096 0.0044 0.0726 55 N2 2px 0.2039 0.0845 -0.1188 0.1223 0.0250 0.0382 0.0731 0.0198 -0.0099 -0.0682 56 N2 2px 0.7855 0.2422 -0.2372 0.4241 0.7881 0.2736 0.9864 0.2333 0.0495 0.4620 57 N2 2pz 0.0920 -0.0066 -0.2320 -0.0967 0.0324 -0.0075 0.1414 0.0484 0.1054 0.1422 58 N2 2pz 0.2899 -0.0906 -0.8928 -0.6246 -0.4293 -0.3260 1.1868 0.7356 0.4157 -0.0715 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3409 0.6516 0.7796 0.8374 0.9053 1.1530 1.1939 1.2356 1.2756 1 FE 1s 0.1196 0.0447 0.0002 0.0014 -0.0007 0.0002 -0.0132 0.0001 0.0002 2 FE 1s 0.2293 0.1861 -0.0019 0.0701 0.0012 0.0009 -0.0312 0.0001 0.0013 3 FE 1s 0.4905 -0.2370 0.0092 -0.2759 -0.0105 -0.0013 -0.0576 0.0011 -0.0025 4 FE 1s -3.6488 2.3024 -0.0373 0.0181 0.0343 0.0172 1.8906 -0.0009 0.0036 5 FE 1s -0.2132 -0.4340 0.0077 -0.0255 -0.0121 -0.0013 0.4498 -0.0014 -0.0113 6 FE 1s 0.3105 -0.2137 0.0017 -0.0004 0.0008 -0.0010 -0.2443 0.0007 0.0032 7 FE 2px -0.0002 -0.0004 -0.0267 -0.0002 -0.0141 -0.0115 0.0002 -0.0147 0.0039 8 FE 2px -0.0013 -0.0029 -0.2014 -0.0017 -0.1070 -0.0884 0.0017 -0.1129 0.0305 9 FE 2px -0.0037 0.0033 0.1212 0.0018 0.0515 0.0919 -0.0017 0.0851 -0.0108 10 FE 2px 0.0187 -0.0050 -0.0745 -0.0111 0.0818 -0.8525 0.0126 0.0202 0.3633 11 FE 2px 0.0162 0.0033 0.6081 0.0040 0.6416 0.4739 -0.0103 0.2996 -0.7158 12 FE 2pz -0.0187 0.0383 -0.0003 -0.0023 0.0002 0.0003 -0.0057 0.0001 0.0001 13 FE 2pz -0.1378 0.2875 -0.0021 -0.0172 0.0016 0.0020 -0.0438 0.0009 0.0005 14 FE 2pz -0.1819 -0.1383 -0.0016 0.1239 -0.0003 -0.0026 0.0447 -0.0014 0.0001 15 FE 2pz 2.6416 -0.0667 0.0119 -0.1006 -0.0070 -0.0032 -0.9320 0.0019 0.0014 16 FE 2pz -0.3310 -0.5116 0.0069 -0.7510 -0.0032 0.0071 0.1057 -0.0038 -0.0079 17 FE 3d0 0.0329 -0.2202 -0.0034 0.8333 0.0046 -0.0081 0.1059 -0.0005 -0.0042 18 FE 3d0 0.1439 0.3587 0.0083 -1.5659 -0.0089 0.0139 -0.1293 0.0012 0.0069 19 FE 3d0 -1.8144 -0.6435 -0.0173 2.0367 0.0171 -0.0153 -0.2303 -0.0079 -0.0093 20 FE 3d1+ -0.0036 0.0017 0.3353 -0.0013 -0.4557 -0.5254 0.0000 0.0355 -0.1978 21 FE 3d1+ 0.0114 -0.0053 -1.0245 0.0035 0.8274 1.2750 -0.0025 -0.0664 0.4121 22 FE 3d1+ -0.0407 0.0077 1.0860 0.0088 -0.7515 -0.1908 -0.0030 0.4870 -0.2098 23 FE 3d2+ -0.0020 -0.0009 0.0642 0.0079 -0.6146 0.4910 0.0008 0.1116 0.1682 24 FE 3d2+ 0.0050 0.0050 0.1284 -0.0201 1.4309 -1.1621 -0.0017 -0.2553 -0.4135 25 FE 3d2+ -0.0031 -0.0120 -0.5395 0.0190 -2.0544 0.6856 0.0023 0.7415 0.2618 26 FE 4f0 0.0061 -0.0041 0.0004 0.0108 0.0003 0.0003 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0027 0.0030 -0.0003 0.0000 -0.0068 28 FE 4f2+ 0.0004 -0.0001 -0.0005 -0.0002 -0.0034 -0.0073 0.0002 -0.0060 0.0022 29 FE 4f3+ 0.0042 0.0004 -0.0002 -0.0015 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0287 0.0850 0.1693 -0.0908 0.0394 -0.4568 0.7796 0.0775 0.7377 31 H1 1s 1.4471 -0.3363 -0.1414 0.1194 0.2228 1.2157 -1.4108 -0.0531 -1.5476 32 H2 1s 0.0588 0.1655 -0.1705 -0.1814 -0.0396 0.4700 1.5242 -0.0758 -0.7588 33 H2 1s 2.8849 -0.6698 0.1569 0.2272 -0.2324 -1.2363 -2.7293 0.0521 1.5717 34 O1 1s -0.0286 -0.0141 0.0182 0.0133 -0.0007 -0.1773 0.0216 -0.0158 0.0242 35 O1 1s -0.0621 -0.0331 0.2493 -0.1163 0.0858 -0.0733 0.2243 -0.0120 0.3292 36 O1 2px -0.2485 0.0918 0.0842 -0.0388 -0.0643 -0.0072 -0.2632 0.0590 -0.3790 37 O1 2px -0.7173 0.0333 0.1115 0.0987 0.0139 -0.5095 0.2428 -0.1442 0.2765 38 O1 2px -1.4640 0.2712 -0.0103 0.1302 -0.0651 -1.0935 0.8161 -0.1315 1.0759 39 O23 1s -0.0601 -0.0282 -0.0201 0.0300 0.0045 0.1768 0.0396 0.0153 -0.0239 40 O23 1s -0.0775 -0.0790 -0.2415 -0.2388 -0.0893 0.0758 0.4354 0.0123 -0.3375 41 O23 2px 0.2452 -0.0901 -0.2259 0.0343 0.2070 -0.0398 0.2555 0.0464 -0.1755 42 O23 2px 0.7175 -0.0332 0.3458 -0.1010 -0.1857 -0.1417 -0.2320 0.0254 0.1135 43 O23 2px 1.4164 -0.2718 -0.5825 -0.1329 -1.5200 -0.5157 -0.7777 0.0000 0.9217 44 O23 2py 0.4275 -0.1533 0.2320 0.0668 -0.1974 0.0148 0.4375 0.0419 -0.3423 45 O23 2py 1.2574 -0.0623 -0.0576 -0.1846 0.1123 -0.5069 -0.3917 -0.1786 0.2479 46 O23 2py 2.4989 -0.4569 0.3498 -0.2489 0.7818 -0.9766 -1.3638 -0.1476 0.7304 47 N1 1s -0.0275 0.1290 -0.1237 0.0413 -0.0525 -0.0194 -0.0023 -0.0131 0.0127 48 N1 2px -0.0888 -0.5754 0.0373 -0.1415 0.2384 0.0182 -0.0374 1.2810 -0.7865 49 N1 2px 0.0403 0.5051 -0.8149 0.3736 0.2476 0.0333 -0.1168 -1.2204 0.6914 50 N1 2py -0.1545 -0.9930 0.7013 -0.2377 0.1784 0.3846 -0.0604 -1.0351 0.0607 51 N1 2py 0.0594 0.8717 -0.7476 0.6607 -0.7372 -0.0846 -0.2005 0.8546 0.2583 52 N1 2pz -0.0769 -0.5055 0.3987 -0.2397 0.2222 0.2608 0.2212 0.5617 0.4668 53 N1 2pz 0.7817 1.4652 -0.8171 -0.0620 -0.1909 -0.1413 0.0020 -0.5149 -0.1162 54 N2 1s -0.0150 0.0659 0.1221 0.0216 0.0521 0.0188 -0.0013 0.0131 -0.0123 55 N2 2px 0.0894 0.5801 0.6142 0.1475 0.2685 0.3397 0.0331 -0.2595 -0.3509 56 N2 2px -0.0390 -0.5155 -1.0345 -0.3857 -0.5240 -0.0502 0.1206 0.1352 0.5743 57 N2 2pz -0.0413 -0.2557 -0.3919 -0.1261 -0.2209 -0.2533 0.1091 -0.5687 -0.4867 58 N2 2pz 0.3772 0.7412 0.8065 -0.0224 0.1884 0.1404 -0.0033 0.5263 0.1416 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1096 -1.5342 -0.9076 -0.7960 -0.7485 -0.7159 -0.9812 -1.0350 -0.1548 -0.0704 1 FE 2py -0.1580 -0.0091 0.0131 -0.0113 -0.0050 0.0001 0.0021 0.0015 0.0055 -0.0048 2 FE 2py -1.0475 -0.0635 0.0935 -0.0809 -0.0355 0.0006 0.0155 0.0105 0.0400 -0.0347 3 FE 2py -0.5510 -0.0197 0.0320 -0.0639 -0.0515 0.0022 -0.0125 0.0010 -0.0189 -0.0268 4 FE 2py -0.0049 0.0469 -0.0751 0.1077 0.0638 -0.0020 0.0106 -0.0164 0.5478 1.0346 5 FE 2py -0.0002 -0.0026 -0.0073 0.2152 0.2200 -0.0106 0.0706 0.0065 -1.9004 -1.4279 6 FE 3d2- -0.0008 -0.0200 0.0423 0.0902 -0.0318 0.0043 -0.7604 1.0158 -0.0223 0.0550 7 FE 3d2- -0.0005 -0.0173 0.0175 0.0855 -0.0086 0.0025 -0.1966 0.2741 -0.0162 -0.0367 8 FE 3d2- 0.0012 -0.0076 0.0440 0.1700 0.1508 -0.0072 0.1156 -0.0003 0.0885 0.9317 9 FE 3d1- -0.0012 -0.0317 0.1208 0.0480 0.0787 -0.0043 -1.0328 -0.7439 0.0089 0.0397 10 FE 3d1- -0.0005 -0.0308 0.0645 0.0637 0.0921 -0.0048 -0.2642 -0.1999 -0.0334 -0.0468 11 FE 3d1- -0.0017 0.0010 0.0277 0.1389 0.1506 -0.0075 0.0910 0.0221 0.2554 -0.1877 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0002 -0.0035 0.0002 0.0000 0.0000 0.0002 13 FE 4f2- -0.0004 0.0017 -0.0023 -0.0015 0.0037 -0.0004 -0.0011 0.0005 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0012 -0.0036 0.0002 0.0000 0.0000 -0.0003 0.0003 -0.0002 0.0012 15 H2 1s -0.0002 -0.1727 -0.3290 -0.0238 0.0725 -0.0055 -0.0557 -0.0169 0.0071 -0.0662 16 H2 1s -0.0011 -0.0215 -0.1356 -0.1586 -0.0954 0.0031 -0.0970 -0.0133 0.1329 0.6355 17 O1 2py -0.0008 0.0039 -0.0740 0.2984 -0.3869 -0.3238 0.0020 -0.0757 0.0513 0.0724 18 O1 2py -0.0017 0.0013 -0.0572 0.2362 -0.3350 -0.2736 -0.0028 -0.0759 0.0081 0.0866 19 O1 2py -0.0002 0.0008 -0.0110 -0.0897 -0.1942 -0.0746 -0.0575 -0.0131 0.3543 -0.3741 20 O23 1s -0.0067 0.6250 -0.0953 -0.0519 0.0166 -0.0034 -0.1022 -0.0074 0.0661 -0.0864 21 O23 1s 0.0103 -0.7352 0.1698 -0.0080 -0.1780 0.0134 0.1584 -0.0004 -0.3559 0.0726 22 O23 2px 0.0040 0.0233 0.4080 -0.2035 0.2055 -0.6387 0.0637 0.0788 0.0085 -0.1535 23 O23 2px 0.0034 0.0020 0.3374 -0.1860 0.1562 -0.5388 0.0752 0.0792 0.0971 -0.1347 24 O23 2px 0.0001 0.0103 0.0636 -0.0062 0.0600 -0.1535 0.0469 0.0119 0.0716 1.9295 25 O23 2py 0.0052 0.0508 0.5577 0.1971 -0.2681 0.3814 0.1142 -0.0150 0.1181 -0.1236 26 O23 2py 0.0019 0.0087 0.4686 0.1099 -0.2722 0.3241 0.1246 -0.0141 0.1854 -0.0636 27 O23 2py 0.0000 0.0197 0.0892 -0.2020 -0.2477 0.0991 -0.0336 -0.0055 0.8270 2.6172 28 N1 1s -0.0028 -0.0014 0.0098 0.1450 0.1299 -0.0059 0.0313 0.0064 0.0369 -0.0068 29 N1 2px 0.0019 0.0003 -0.0229 -0.3693 -0.3311 0.0103 -0.0959 -0.0081 0.0422 -0.0931 30 N1 2px 0.0015 0.0041 -0.0298 -0.3891 -0.3323 0.0175 -0.1458 -0.0205 0.1773 -0.4737 31 N1 2py 0.0032 0.0018 -0.0401 -0.6331 -0.5608 0.0281 -0.1639 -0.0265 -0.0611 0.0843 32 N1 2py 0.0049 -0.0095 -0.0338 -0.7803 -0.6876 0.0296 -0.2765 -0.0343 0.1880 0.3982 33 N1 2pz 0.0028 0.0005 -0.0299 -0.5338 -0.4589 0.0205 -0.1357 -0.0247 0.0195 0.1677 34 N1 2pz 0.0033 -0.0011 -0.0369 -0.5626 -0.5296 0.0248 -0.2111 -0.0259 0.1487 0.5189 35 N2 2py -0.0001 0.0006 -0.0003 0.0032 0.0056 -0.0031 0.0010 -0.0063 -0.0671 0.1238 36 N2 2py 0.0013 -0.0083 0.0090 -0.0539 -0.0562 0.0042 -0.0121 0.0007 -0.0591 0.6134 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0089 -0.0013 0.0532 0.0731 0.1266 0.2104 0.2189 0.2881 0.7797 1 FE 2py -0.0018 -0.0098 0.0003 -0.0032 0.0000 0.0276 0.0079 -0.0010 0.0172 0.0267 2 FE 2py -0.0134 -0.0714 0.0025 -0.0236 0.0002 0.2023 0.0577 -0.0070 0.1269 0.2013 3 FE 2py -0.0146 -0.0252 0.0012 0.0105 0.0004 0.1549 0.0521 -0.0542 0.0826 -0.1227 4 FE 2py -0.1289 0.5752 -0.0225 0.0389 -0.0063 -2.4475 -0.7805 1.1564 0.1093 0.0783 5 FE 2py 0.7360 -2.1017 0.0535 -1.4534 -0.0190 -0.0336 0.0172 -0.8386 -1.5128 -0.6058 6 FE 3d2- 0.0425 0.0426 -0.0012 0.0339 0.0005 0.0367 0.1482 0.0267 -0.0712 0.0633 7 FE 3d2- 0.0495 0.0523 -0.0018 0.0653 0.0010 -0.0644 0.1506 -0.0648 -0.0504 0.1278 8 FE 3d2- -0.4138 -0.9030 0.0285 -0.9776 -0.0192 0.1867 -3.2069 -0.3402 2.0728 -0.5426 9 FE 3d1- -0.0839 -0.0356 0.0015 -0.0153 -0.0001 0.0650 -0.0652 -0.0804 -0.0790 -0.3318 10 FE 3d1- -0.0245 -0.0319 0.0009 -0.0248 -0.0004 -0.0987 -0.1284 -0.0488 -0.0624 1.0283 11 FE 3d1- 0.1146 0.6511 -0.0189 0.9339 0.0131 -0.0970 2.0757 -0.3745 1.3786 -1.0901 12 FE 4f3- -0.0006 0.0003 0.0021 -0.0004 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0024 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0022 0.0001 0.0015 0.0000 0.0019 0.0000 -0.0062 0.0018 -0.0039 15 H2 1s 0.0798 0.0148 -0.0010 -0.0686 -0.0005 0.0253 0.0286 0.3048 0.0374 0.2942 16 H2 1s -0.4208 0.3009 -0.0081 -0.1186 -0.0008 0.3983 -0.1291 4.0815 1.2556 -0.2551 17 O1 2py 0.0476 -0.0924 -0.0650 -0.0796 0.0658 0.0212 0.1629 -0.0111 0.0379 0.1817 18 O1 2py 0.0719 -0.1527 -0.1406 -0.1638 0.2015 -0.0046 0.4361 -0.0632 0.0309 -0.1918 19 O1 2py -0.1568 1.3962 0.6246 1.7631 -1.2825 0.5997 1.1292 0.4310 0.0400 0.3927 20 O23 1s 0.0578 -0.0754 0.0018 -0.0549 -0.0003 0.0873 0.0412 0.0633 0.1331 0.0320 21 O23 1s -0.0520 0.1644 -0.0063 0.1841 0.0021 -0.9673 -0.1594 -0.5989 -1.9551 0.4308 22 O23 2px 0.0481 0.0868 -0.1186 0.0048 0.1160 -0.0404 -0.1848 0.2026 0.0053 -0.2295 23 O23 2px 0.0629 0.1639 -0.2557 -0.0106 0.3550 -0.0817 -0.5501 0.6840 -0.0187 0.0631 24 O23 2px -1.0324 -0.5118 1.1611 -0.8251 -2.2912 -0.1793 -1.3787 1.4396 1.7908 -0.3375 25 O23 2py 0.1794 -0.0235 0.0664 -0.1445 -0.0689 -0.0269 0.0044 0.3293 0.0866 -0.0383 26 O23 2py 0.2552 0.0018 0.1417 -0.3281 -0.2090 -0.1518 -0.0782 1.0595 0.0262 -0.2684 27 O23 2py -2.1111 1.7996 -0.6976 1.9809 1.3385 0.8854 -0.1354 3.3483 3.1905 0.1944 28 N1 1s -0.0218 -0.0310 0.0013 -0.0464 -0.0002 0.1090 0.0136 0.0095 -0.1268 0.2121 29 N1 2px -0.2450 0.0343 0.3519 -0.0608 0.3090 -0.1207 0.1024 0.0727 -0.0981 -0.6940 30 N1 2px -0.6087 0.3501 1.0121 0.1317 1.2924 -1.2430 1.3498 0.2997 -0.0533 0.7361 31 N1 2py -0.0192 0.3874 -0.2144 -0.2176 -0.1827 0.0257 -0.0257 -0.0167 -0.0814 -0.8326 32 N1 2py -0.0768 1.3707 -0.6307 -0.6126 -0.7580 -0.8062 -0.3279 -0.2373 0.9550 1.6571 33 N1 2pz 0.2088 -0.1577 0.0036 0.3971 0.0056 0.0501 -0.0941 0.1768 -0.2440 -0.6804 34 N1 2pz 0.5901 -0.4925 0.0104 1.5053 0.0198 -0.7276 -1.2668 0.6171 0.1546 1.4042 35 N2 2py 0.2054 0.1807 0.1990 -0.0647 0.1778 0.1143 -0.1014 -0.0713 0.0448 0.1846 36 N2 2py 0.4965 0.4295 0.5816 -0.4553 0.7368 0.6630 -1.3322 -0.3782 0.5257 0.1899 Orbital 21 22 23 24 25 26 Energy 0.9066 1.1554 1.2352 1.2649 1.2768 1.2933 1 FE 2py 0.0144 -0.0115 -0.0149 -0.0001 0.0034 0.0001 2 FE 2py 0.1089 -0.0883 -0.1143 -0.0010 0.0265 0.0010 3 FE 2py -0.0529 0.0925 0.0866 -0.0008 -0.0075 0.0001 4 FE 2py -0.0781 -0.8584 0.0123 -0.0021 0.3511 0.0010 5 FE 2py -0.6441 0.4702 0.3112 0.0026 -0.7118 -0.0054 6 FE 3d2- -0.6023 -0.4883 -0.1129 -0.0023 -0.1691 0.0006 7 FE 3d2- 1.4214 1.1694 0.2606 0.0057 0.4216 -0.0008 8 FE 3d2- -2.0425 -0.6910 -0.7462 0.0285 -0.2645 -0.0160 9 FE 3d1- 0.4529 -0.5145 0.0344 0.0093 -0.1933 -0.0067 10 FE 3d1- -0.8381 1.2682 -0.0650 -0.0240 0.4114 0.0174 11 FE 3d1- 0.7520 -0.1870 0.4887 -0.0045 -0.2022 -0.0041 12 FE 4f3- 0.0000 -0.0004 0.0001 -0.0187 -0.0002 0.0011 13 FE 4f2- -0.0037 0.0074 0.0060 0.0008 -0.0016 0.0000 14 FE 4f1- 0.0022 0.0027 0.0000 0.0000 -0.0066 0.0000 15 H2 1s 0.0666 0.8091 -0.1150 0.0365 -1.2749 -0.0252 16 H2 1s 0.3979 -2.1374 0.0557 -0.0639 2.6437 0.0494 17 O1 2py -0.1631 -0.0278 0.0134 0.5825 0.0312 -0.1909 18 O1 2py 0.1277 0.0793 0.0607 -0.7853 -0.0408 0.2396 19 O1 2py 0.9812 0.0263 0.0474 0.5948 0.2624 0.0782 20 O23 1s -0.0048 0.3071 0.0300 -0.0068 -0.0414 0.0031 21 O23 1s 0.1500 0.1303 0.0283 0.0083 -0.5701 -0.0065 22 O23 2px 0.1959 0.0163 0.0488 0.9513 -0.3099 -0.2998 23 O23 2px -0.1135 -0.5070 -0.1892 -1.2557 0.2081 0.3607 24 O23 2px -0.7853 -0.9821 -0.1551 0.9979 0.7288 0.1455 25 O23 2py 0.0194 -0.0161 0.0957 -0.5298 -0.5652 0.1592 26 O23 2py 0.0506 -0.7345 -0.1844 0.7206 0.3993 -0.2036 27 O23 2py 0.6082 -1.6383 -0.2052 -0.6131 1.7066 -0.0508 28 N1 1s 0.0911 -0.0324 -0.0233 -0.0016 0.0212 0.0011 29 N1 2px -0.1797 0.3893 -1.0192 0.4386 0.0400 1.3409 30 N1 2px 0.7423 -0.0826 0.8410 -0.4709 0.2669 -1.0535 31 N1 2py -0.4445 0.4551 0.0909 -0.2227 -0.7382 -0.7714 32 N1 2py 0.6155 -0.0508 -0.2393 0.2244 1.0058 0.6220 33 N1 2pz -0.3899 0.4365 0.9684 -0.0228 0.8611 -0.0130 34 N1 2pz 0.3299 -0.2390 -0.8983 0.0206 -0.2561 0.0119 35 N2 2py -0.0672 -0.1096 0.9547 0.2446 -0.4084 0.7634 36 N2 2py -0.3345 0.0468 -0.8709 -0.2435 0.2714 -0.6143 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6782 -3.1145 -3.1058 -0.8755 -0.7871 -0.7753 -0.7509 -0.9778 -0.7498 -0.9971 1 FE 1s -0.6130 -0.0005 0.0003 -0.0961 -0.0002 -0.0009 -0.0177 0.0021 0.0002 0.0053 2 FE 1s -1.0867 0.0010 0.0000 -0.2023 -0.0004 -0.0020 -0.0391 0.0028 0.0004 0.0080 3 FE 1s -0.7214 -0.0074 0.0026 -0.1918 -0.0007 -0.0021 -0.0398 0.0139 -0.0001 0.0295 4 FE 1s -0.0273 0.0196 -0.0064 0.1350 0.0288 0.0055 0.5339 -0.0715 0.0012 -0.1559 5 FE 1s 0.0261 0.0167 -0.0052 0.2382 -0.0727 -0.0049 -1.2057 0.0393 -0.0010 0.0865 6 FE 1s 0.0003 0.0048 -0.0017 -0.0997 0.0049 -0.0007 0.0759 -0.0047 0.0002 -0.0098 7 FE 2px 0.0000 -0.0548 -0.1481 -0.0001 -0.0190 -0.0052 0.0011 0.0022 -0.0002 -0.0011 8 FE 2px -0.0002 -0.3634 -0.9822 -0.0008 -0.1359 -0.0374 0.0082 0.0161 -0.0016 -0.0079 9 FE 2px -0.0001 -0.1917 -0.5180 0.0000 -0.0582 -0.0498 0.0035 -0.0072 -0.0039 0.0035 10 FE 2px 0.0001 0.0000 -0.0016 0.0024 0.1859 -0.0959 -0.0105 -0.0903 -0.0058 0.0439 11 FE 2px 0.0001 0.0004 0.0010 -0.0028 0.1559 0.4077 -0.0116 0.0935 0.0254 -0.0453 12 FE 2pz 0.0000 0.1480 -0.0548 -0.0048 0.0008 0.0000 0.0142 0.0005 0.0000 0.0010 13 FE 2pz 0.0002 0.9815 -0.3631 -0.0340 0.0057 0.0001 0.1014 0.0035 -0.0001 0.0069 14 FE 2pz -0.0003 0.5212 -0.1927 -0.0658 0.0060 -0.0002 0.0959 -0.0029 0.0000 -0.0060 15 FE 2pz 0.0054 -0.0181 0.0055 0.3756 -0.0401 0.0005 -0.6480 0.0629 -0.0012 0.1340 16 FE 2pz -0.0058 -0.0088 0.0029 0.2289 -0.0027 0.0026 -0.0243 0.0041 -0.0001 0.0078 17 FE 3d0 -0.0013 -0.0010 0.0004 -0.0285 -0.0030 -0.0024 -0.0768 -0.5426 0.0075 -1.1266 18 FE 3d0 -0.0017 0.0050 -0.0018 -0.0245 -0.0003 -0.0012 -0.0172 -0.1829 0.0031 -0.3788 19 FE 3d0 -0.0040 0.0122 -0.0041 -0.3214 0.0314 -0.0008 0.5041 -0.0365 0.0010 -0.0768 20 FE 3d1+ 0.0000 -0.0006 -0.0014 -0.0017 -0.0611 0.1250 0.0031 -0.7834 -0.9019 0.3709 21 FE 3d1+ 0.0000 -0.0006 -0.0017 -0.0013 -0.0164 0.1278 0.0004 -0.2326 -0.2889 0.1100 22 FE 3d1+ 0.0000 -0.0012 -0.0024 -0.0044 0.0749 0.4326 -0.0068 0.1934 0.0446 -0.0931 23 FE 3d2+ -0.0001 0.0002 0.0007 0.0014 0.0820 -0.1015 -0.0053 0.8166 -0.8484 -0.3994 24 FE 3d2+ -0.0007 0.0001 0.0003 -0.0001 0.0331 -0.0959 -0.0020 0.2388 -0.2693 -0.1159 25 FE 3d2+ 0.0002 0.0008 0.0019 -0.0003 0.0636 0.0161 -0.0039 -0.0228 0.0025 0.0114 26 FE 4f0 0.0003 0.0005 -0.0002 0.0012 0.0005 0.0012 0.0035 0.0000 0.0001 -0.0005 27 FE 4f1+ 0.0000 -0.0003 -0.0009 -0.0005 -0.0006 0.0005 0.0005 0.0005 0.0001 -0.0003 28 FE 4f2+ 0.0000 0.0005 0.0003 0.0007 -0.0030 0.0000 -0.0004 0.0005 0.0000 -0.0001 29 FE 4f3+ 0.0000 -0.0005 -0.0003 0.0011 0.0002 0.0000 0.0033 -0.0003 0.0000 -0.0006 30 O1 2pz -0.0006 -0.0033 -0.0028 0.1777 0.4475 -0.1659 0.2500 -0.1161 0.0097 0.0054 31 O1 2pz 0.0002 -0.0031 -0.0029 0.1449 0.3795 -0.1011 0.2024 -0.1146 0.0087 0.0104 32 O1 2pz -0.0017 0.0023 -0.0014 -0.1775 0.0106 -0.2121 0.3569 -0.0913 -0.0184 -0.0034 33 O23 2pz -0.0012 -0.0028 0.0053 0.3386 -0.4051 0.1749 0.5708 0.0566 -0.0094 -0.1306 34 O23 2pz 0.0003 -0.0022 0.0046 0.2765 -0.3456 0.1084 0.4662 0.0617 -0.0086 -0.1210 35 O23 2pz -0.0031 0.0053 -0.0012 -0.3626 0.0558 0.2115 0.7060 0.0363 0.0197 -0.1119 36 N1 1s -0.0021 0.0019 -0.0023 0.1149 0.0294 0.1090 -0.1023 0.0219 0.0043 -0.0025 37 N1 2px -0.0001 -0.0014 0.0015 -0.2798 -0.0614 -0.2655 0.2529 -0.0603 -0.0241 0.0139 38 N1 2px 0.0005 -0.0003 0.0025 -0.2681 -0.1855 -0.4859 0.2830 -0.1557 -0.0310 0.0472 39 N1 2py -0.0002 -0.0023 0.0030 -0.4844 -0.1369 -0.4685 0.4395 -0.1045 -0.0117 0.0241 40 N1 2py 0.0009 -0.0009 0.0032 -0.4666 -0.0971 -0.4419 0.4744 -0.1473 -0.0312 0.0229 41 N1 2pz -0.0002 -0.0016 0.0024 -0.3934 -0.1121 -0.3849 0.3427 -0.0910 -0.0221 0.0042 42 N1 2pz 0.0017 -0.0041 0.0038 -0.4247 -0.1182 -0.4696 0.4309 -0.1526 -0.0327 0.0482 43 N2 1s -0.0011 0.0017 0.0010 0.0586 -0.0394 -0.1079 -0.0472 -0.0171 -0.0044 0.0125 44 N2 2px 0.0000 0.0023 0.0014 0.2854 -0.1988 -0.5337 -0.2337 -0.1028 -0.0225 0.0655 45 N2 2px -0.0005 0.0021 0.0027 0.2761 -0.2300 -0.6223 -0.2532 -0.1732 -0.0432 0.1119 46 N2 2pz 0.0000 -0.0015 -0.0011 -0.2006 0.1456 0.3812 0.1568 0.0676 0.0225 -0.0529 47 N2 2pz 0.0009 -0.0032 -0.0011 -0.2179 0.1598 0.4663 0.1991 0.1380 0.0330 -0.0795 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1793 -0.1371 -0.1043 -0.0337 -0.0258 -0.0012 -0.0005 0.0708 0.0842 0.1368 1 FE 1s -0.0148 0.0000 -0.0097 -0.0007 -0.0056 0.0299 0.0087 0.1687 -0.0021 -0.0006 2 FE 1s -0.0295 0.0001 -0.0169 -0.0015 0.0026 0.0662 0.0194 0.3222 -0.0038 -0.0008 3 FE 1s -0.0480 0.0000 -0.0433 -0.0018 -0.0721 0.0798 0.0228 0.6340 -0.0088 -0.0043 4 FE 1s 0.4241 0.0006 0.5194 -0.0107 0.9698 0.5992 0.1863 -4.5144 0.0593 0.0299 5 FE 1s -6.6731 -0.0174 -7.7882 0.1328 5.7268 -12.8356 -3.8110 1.2072 0.1352 0.4365 6 FE 1s 0.9147 0.0293 -8.2459 0.0221 3.2872 -4.3599 -1.2915 0.2897 0.0141 0.0431 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 0.0007 -0.0026 -0.0003 -0.0136 -0.0221 8 FE 2px 0.0002 -0.0181 0.0000 -0.0064 0.0001 0.0050 -0.0191 -0.0020 -0.0993 -0.1619 9 FE 2px 0.0000 -0.0127 -0.0001 -0.0322 -0.0004 -0.0091 0.0290 -0.0011 -0.0966 -0.1015 10 FE 2px -0.0011 0.1893 0.0004 0.6185 0.0080 0.1996 -0.6219 0.0339 2.3356 1.6582 11 FE 2px -0.0132 4.1495 0.0210 2.3758 0.0461 0.5932 -1.9126 0.0087 0.8957 -2.5146 12 FE 2pz -0.0049 0.0000 -0.0030 -0.0001 -0.0003 0.0099 0.0029 0.0122 0.0000 0.0004 13 FE 2pz -0.0358 0.0002 -0.0221 -0.0007 -0.0019 0.0726 0.0215 0.0893 0.0003 0.0027 14 FE 2pz 0.0226 0.0000 0.0173 0.0011 -0.0114 -0.0786 -0.0234 0.0346 0.0006 0.0027 15 FE 2pz -0.3354 -0.0030 -0.2476 -0.0143 0.0129 1.3588 0.4058 -1.4712 -0.0218 -0.0851 16 FE 2pz 3.3009 0.0042 5.1081 -0.0725 -3.1126 7.6740 2.2802 -0.4338 -0.0430 -0.1256 17 FE 3d0 -0.0382 0.0003 -0.0423 0.0005 -0.0856 0.0681 0.0203 -0.0195 0.0006 0.0012 18 FE 3d0 0.0006 -0.0001 -0.0092 0.0011 -0.0486 -0.0124 -0.0036 -0.0319 0.0011 0.0008 19 FE 3d0 0.5618 0.0025 0.4768 0.0205 -0.4026 -2.1766 -0.6523 0.9443 0.0027 0.0101 20 FE 3d1+ 0.0007 -0.0562 0.0002 0.0594 0.0011 0.0018 -0.0069 -0.0046 -0.0061 -0.0909 21 FE 3d1+ -0.0005 -0.0059 -0.0005 0.0436 -0.0004 0.0022 -0.0010 0.0081 -0.0013 0.0452 22 FE 3d1+ 0.0002 -0.6857 -0.0041 -0.5049 -0.0033 -0.0622 0.2082 0.0047 0.0864 0.1102 23 FE 3d2+ 0.0004 0.0090 0.0003 0.0980 0.0012 -0.0048 0.0186 -0.0019 -0.0038 0.0654 24 FE 3d2+ 0.0000 -0.0177 -0.0001 0.0333 0.0003 -0.0021 0.0095 0.0039 -0.0026 0.0139 25 FE 3d2+ -0.0022 0.4688 0.0032 0.2415 0.0133 0.1047 -0.3322 0.0104 0.3183 -1.0693 26 FE 4f0 0.0001 -0.0001 0.0007 0.0009 0.0027 -0.0005 -0.0006 -0.0001 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0003 -0.0029 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0002 -0.0024 -0.0008 -0.0005 0.0020 -0.0003 0.0005 0.0019 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 0.0004 0.0017 0.0007 0.0000 30 O1 2pz -0.0287 -0.0595 -0.0020 0.0432 0.0776 0.0838 -0.0691 0.0722 0.0544 -0.1211 31 O1 2pz -0.0429 -0.0733 -0.0088 0.0443 0.1243 0.1574 -0.0814 0.0658 0.1466 -0.2783 32 O1 2pz 0.4419 -0.5560 0.3775 -0.7326 -0.8022 -1.2285 0.6967 0.8615 -2.4844 1.0482 33 O23 2pz -0.0578 0.0587 -0.0034 -0.0491 0.1518 0.0881 0.1200 0.1436 -0.0573 0.1197 34 O23 2pz -0.0866 0.0728 -0.0166 -0.0550 0.2461 0.2075 0.1909 0.1293 -0.1508 0.2779 35 O23 2pz 0.8758 0.5603 0.7636 0.7743 -1.5515 -1.5427 -1.5340 1.8105 2.4364 -1.1515 36 N1 1s -0.0497 -0.0111 -0.0333 0.0040 0.0275 0.1103 0.0209 0.0985 -0.0210 -0.0939 37 N1 2px 0.0044 0.1096 0.0082 -0.3595 -0.0964 -0.1632 0.2589 -0.1375 0.3200 -0.0709 38 N1 2px -0.0007 0.0138 0.0042 -1.0663 -0.3466 -0.5102 0.7994 -0.6444 1.5323 -0.0215 39 N1 2py 0.0099 -0.0939 0.0143 0.2529 -0.1547 -0.1551 0.0580 -0.2416 -0.1033 0.0337 40 N1 2py 0.0035 -0.2832 0.0107 0.8229 -0.5549 -0.4712 0.1207 -1.1237 -0.1952 0.5997 41 N1 2pz 0.1205 -0.0148 0.1809 -0.1675 0.3143 -0.2443 -0.2754 -0.0768 -0.0765 0.0932 42 N1 2pz 0.0092 -0.0990 0.1673 -0.4497 0.9023 -0.5495 -0.8369 -0.5686 -0.2067 1.0620 43 N2 1s -0.0251 0.0113 -0.0168 -0.0070 0.0133 0.0505 0.0272 0.0498 0.0190 0.0929 44 N2 2px -0.0052 -0.0260 -0.0083 0.0308 0.0911 0.0088 0.2471 0.1409 0.0659 -0.0071 45 N2 2px 0.0003 -0.2386 -0.0067 0.1559 0.3283 0.0501 0.7170 0.6658 0.5801 0.5256 46 N2 2pz 0.0610 0.0134 0.0915 0.1669 0.1613 -0.2031 0.1429 -0.0359 0.0780 -0.0935 47 N2 2pz 0.0060 0.0938 0.0870 0.4488 0.4647 -0.5447 0.5124 -0.2791 0.2082 -1.0809 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1695 0.2094 0.2659 0.3385 0.3440 0.7414 0.7871 0.9707 1.2079 1.2205 1 FE 1s -0.0463 0.0466 -0.0002 0.1459 0.0450 -0.0002 0.0110 -0.0006 0.0351 0.1156 2 FE 1s -0.1061 0.0560 -0.0007 0.2845 0.0884 0.0007 -0.0766 0.0015 0.0965 0.3137 3 FE 1s -0.1017 0.3286 0.0004 0.5786 0.1756 -0.0068 0.4924 -0.0113 0.0579 0.2041 4 FE 1s -0.5845 -3.9330 -0.0069 -3.4711 -1.0536 0.0585 -3.7041 0.0523 -0.6070 -2.1086 5 FE 1s -27.1447 29.5648 -0.1592 -5.7930 -1.9685 -0.1782 9.9162 -0.0790 -1.5457 -4.7232 6 FE 1s -2.2217 1.3828 -0.0158 -0.9877 -0.3152 0.0018 -0.2632 0.0042 0.0905 0.3841 7 FE 2px -0.0001 0.0000 -0.0092 0.0099 -0.0318 -0.0262 -0.0003 0.0057 -0.0044 0.0012 8 FE 2px -0.0005 -0.0003 -0.0675 0.0734 -0.2348 -0.1971 -0.0023 0.0432 -0.0339 0.0093 9 FE 2px -0.0010 0.0005 -0.0826 0.0635 -0.2129 0.1105 -0.0010 -0.0038 0.0754 -0.0215 10 FE 2px 0.0056 0.0015 1.6314 -1.3317 4.3483 -0.8217 -0.0019 -0.5042 -0.4325 0.1159 11 FE 2px -0.0308 0.0125 0.8791 -0.5557 1.7440 1.2195 0.0262 0.0903 0.3589 -0.1045 12 FE 2pz -0.0114 0.0121 -0.0001 -0.0235 -0.0070 0.0008 -0.0402 0.0003 -0.0018 -0.0056 13 FE 2pz -0.0832 0.0893 -0.0010 -0.1733 -0.0520 0.0064 -0.3027 0.0023 -0.0135 -0.0422 14 FE 2pz -0.1578 0.0332 -0.0031 -0.2776 -0.0878 -0.0030 0.0882 -0.0001 -0.0490 -0.1600 15 FE 2pz 4.8252 0.7536 0.0667 6.5574 2.0299 -0.0268 1.9535 -0.0253 1.0697 3.5599 16 FE 2pz 7.3701 -6.6810 0.0425 1.9694 0.6508 0.0116 -0.5381 0.0060 0.1993 0.4874 17 FE 3d0 0.0214 0.1184 -0.0005 -0.1972 -0.0614 -0.0007 -0.1426 0.0037 0.2056 0.6642 18 FE 3d0 -0.0134 0.1581 -0.0001 -0.0531 -0.0159 0.0023 0.2772 -0.0052 -0.5689 -1.8397 19 FE 3d0 -2.5063 -8.2316 -0.0271 -1.9980 -0.5926 0.0622 -3.9662 0.0344 0.1508 0.3173 20 FE 3d1+ 0.0005 -0.0010 -0.1286 -0.0064 0.0062 0.2459 0.0030 -0.3685 -0.7175 0.2095 21 FE 3d1+ -0.0008 0.0033 -0.0736 -0.0183 0.0954 -0.8006 -0.0122 0.8025 1.6041 -0.4664 22 FE 3d1+ -0.0008 -0.0191 3.0866 1.3452 -4.4729 1.6180 0.0190 -1.3065 -0.5552 0.1671 23 FE 3d2+ 0.0020 -0.0006 -0.1521 -0.0066 0.0169 -0.1400 -0.0064 -0.7599 0.3294 -0.0944 24 FE 3d2+ -0.0006 0.0007 -0.1778 0.0070 0.0026 0.4696 0.0167 1.6206 -0.7107 0.2016 25 FE 3d2+ -0.0334 -0.0017 4.9984 -0.1425 0.3077 0.0792 -0.0020 -2.0233 -0.0682 0.0153 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0033 -0.0019 0.0004 -0.0038 0.0000 -0.0045 -0.0169 27 FE 4f1+ 0.0008 -0.0003 0.0015 0.0021 -0.0060 0.0012 -0.0002 0.0021 0.0092 -0.0025 28 FE 4f2+ -0.0003 0.0002 0.0023 -0.0014 0.0065 -0.0019 0.0003 -0.0006 -0.0045 0.0013 29 FE 4f3+ 0.0018 -0.0010 -0.0013 0.0052 0.0022 -0.0002 0.0003 0.0003 0.0028 0.0096 30 O1 2pz -0.0836 -0.0020 -0.0806 0.1886 -0.1102 -0.0601 0.0077 -0.0826 0.1592 -0.1843 31 O1 2pz -0.1990 -0.0294 -0.2126 0.4861 -0.3874 -0.0511 0.1845 0.0438 0.3024 0.2465 32 O1 2pz 1.9490 -4.2247 -2.1866 -0.1570 -0.3608 -0.5122 -2.2471 0.7655 0.1767 0.4478 33 O23 2pz -0.1656 -0.0041 0.0802 0.2350 0.2392 0.0611 0.0218 0.0751 -0.2708 -0.1841 34 O23 2pz -0.3995 -0.0589 0.2143 0.5185 0.6971 0.0426 0.3764 -0.0451 -0.0305 0.6512 35 O23 2pz 3.8582 -8.4511 2.2042 -0.6466 0.1750 0.6283 -4.4611 -0.7211 0.2730 0.9375 36 N1 1s 0.0364 -0.0385 0.0046 -0.0537 0.0661 -0.1234 -0.1574 -0.0001 -0.0286 -0.0070 37 N1 2px -0.0146 -0.1313 -0.1297 -0.1591 0.0641 0.0249 0.5706 0.1663 0.2470 0.2031 38 N1 2px 0.0289 -1.3048 -2.2631 0.4231 0.5466 -1.0798 -1.0992 0.4369 0.1825 0.1249 39 N1 2py -0.0275 -0.2290 0.1379 -0.2276 -0.0616 0.6973 0.9976 -0.2651 0.4165 0.3840 40 N1 2py 0.0197 -2.2732 2.4008 1.0000 -0.0967 -0.6946 -1.8845 -0.5852 -0.0647 0.2978 41 N1 2pz 0.2403 0.0111 -0.0930 -0.1874 0.0491 0.4899 0.5695 0.1426 0.1236 -0.7697 42 N1 2pz 2.3609 1.9877 -0.9535 0.2135 0.9580 -1.0085 -0.9274 0.1435 0.0264 0.5388 43 N2 1s 0.0200 -0.0201 -0.0051 0.0082 -0.0792 0.1280 -0.0753 0.0008 0.0211 -0.0135 44 N2 2px 0.0150 0.1327 0.0572 0.1085 0.0996 0.6509 -0.5578 -0.1433 0.2697 -0.3640 45 N2 2px -0.0108 1.3039 0.9280 -0.4729 -0.3051 -1.2007 1.0579 -0.3090 -0.1358 -0.1273 46 N2 2pz 0.1194 0.0050 0.0929 -0.0483 -0.1226 -0.5059 0.2697 -0.1456 -0.3757 -0.2596 47 N2 2pz 1.1612 0.9934 0.9814 0.4612 -0.7485 1.0375 -0.4382 -0.1375 0.1340 0.2390 Orbital 31 32 33 Energy 1.2811 1.2941 1.2983 1 FE 1s 0.0032 -0.0723 0.0011 2 FE 1s 0.0080 -0.1682 0.0022 3 FE 1s 0.0106 -0.2655 0.0060 4 FE 1s -0.0454 1.2157 -0.0210 5 FE 1s -0.1538 3.3344 -0.0402 6 FE 1s -0.0448 0.8262 -0.0215 7 FE 2px -0.0025 -0.0003 -0.0042 8 FE 2px -0.0189 -0.0024 -0.0324 9 FE 2px 0.0271 0.0042 0.0607 10 FE 2px -0.0299 -0.0049 -0.2233 11 FE 2px -0.5510 -0.0344 -0.4646 12 FE 2pz 0.0002 -0.0011 0.0001 13 FE 2pz 0.0013 -0.0085 0.0010 14 FE 2pz -0.0076 0.1517 -0.0032 15 FE 2pz 0.0850 -2.0277 0.0310 16 FE 2pz 0.0870 -1.7023 0.0355 17 FE 3d0 0.0183 -0.4139 0.0055 18 FE 3d0 -0.0501 1.1477 -0.0156 19 FE 3d0 0.0844 -1.5838 0.0330 20 FE 3d1+ -0.1442 -0.0257 -0.0223 21 FE 3d1+ 0.4267 0.0642 0.1633 22 FE 3d1+ -1.7025 -0.1058 0.2716 23 FE 3d2+ -0.1464 0.0005 0.0614 24 FE 3d2+ 0.3169 -0.0022 -0.2494 25 FE 3d2+ -1.9685 -0.1023 0.1169 26 FE 4f0 -0.0008 0.0089 -0.0006 27 FE 4f1+ 0.0021 0.0007 -0.0027 28 FE 4f2+ 0.0009 -0.0005 -0.0009 29 FE 4f3+ 0.0012 -0.0065 0.0006 30 O1 2pz -0.0840 0.1860 -0.1459 31 O1 2pz 0.1860 -0.4448 0.3483 32 O1 2pz 0.6834 -0.0370 -0.5263 33 O23 2pz 0.0542 0.3690 0.1325 34 O23 2pz -0.1163 -0.9319 -0.3161 35 O23 2pz -0.6798 -0.1578 0.5161 36 N1 1s 0.0107 0.0323 0.0154 37 N1 2px -1.0401 0.2133 -1.4113 38 N1 2px 1.6226 -0.3255 1.4261 39 N1 2py 1.0030 0.5797 0.1365 40 N1 2py -1.3148 -0.8494 -0.0093 41 N1 2pz -0.5889 -1.2046 0.6471 42 N1 2pz 0.8119 1.9218 -0.5381 43 N2 1s -0.0130 0.0151 -0.0164 44 N2 2px 0.3981 -0.2848 -0.5613 45 N2 2px -0.3972 0.4451 0.6763 46 N2 2pz 0.6877 -0.5827 -0.5988 47 N2 2pz -0.9647 0.9050 0.4662 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1093 -0.7844 -0.7721 -1.0509 -0.9779 -0.1376 -0.0344 -0.0006 0.0114 0.0837 1 FE 2py 0.1580 0.0196 -0.0021 0.0001 -0.0024 -0.0025 -0.0009 -0.0028 -0.0001 0.0140 2 FE 2py 1.0479 0.1406 -0.0146 0.0005 -0.0175 -0.0184 -0.0068 -0.0207 -0.0005 0.1024 3 FE 2py 0.5519 0.0653 -0.0398 0.0047 0.0090 -0.0127 -0.0321 0.0298 0.0005 0.0983 4 FE 2py 0.0006 -0.1716 -0.1216 0.0101 0.0875 0.1935 0.6181 -0.6413 -0.0094 -2.3740 5 FE 2py -0.0013 -0.2214 0.3783 -0.0237 -0.0981 4.1382 2.3789 -2.0254 -0.0401 -0.8729 6 FE 3d2- 0.0008 0.0606 0.1050 -0.8518 0.9409 -0.0075 -0.0853 -0.0164 0.0003 -0.0023 7 FE 3d2- 0.0003 0.0173 0.1006 -0.2358 0.2339 0.0190 -0.0298 -0.0090 0.0002 -0.0029 8 FE 3d2- 0.0023 0.0667 -0.0057 0.0160 -0.0266 -0.4690 -0.2311 0.3601 0.0064 0.3111 9 FE 3d1- 0.0011 0.0391 0.1270 0.9344 0.8677 -0.0475 0.0507 -0.0061 -0.0006 0.0073 10 FE 3d1- 0.0016 -0.0040 0.1313 0.2580 0.2169 -0.0025 0.0417 -0.0007 -0.0003 0.0009 11 FE 3d1- 0.0029 -0.1445 0.4128 -0.0581 -0.1895 -0.6857 -0.5207 0.2143 0.0071 -0.0775 12 FE 4f3- -0.0019 -0.0004 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0034 -0.0020 13 FE 4f2- 0.0004 -0.0028 -0.0007 -0.0002 0.0009 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0007 0.0006 0.0005 0.0001 -0.0003 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0066 0.6936 0.4133 0.0095 -0.1780 0.1008 -0.0780 0.1553 0.0026 0.0924 16 O23 2pz -0.0064 0.6004 0.2833 0.0099 -0.1741 0.1260 -0.0821 0.2151 0.0041 0.2473 17 O23 2pz -0.0015 -0.0831 0.3575 -0.0378 -0.1206 0.9623 1.2744 -1.7816 -0.0360 -4.2611 18 N1 1s 0.0026 -0.0924 0.1748 -0.0081 -0.0344 -0.0203 0.0106 -0.0212 -0.0008 0.0358 19 N1 2px -0.0020 0.2400 -0.4332 0.0163 0.1000 -0.0923 0.2451 0.1038 -0.4465 0.1055 20 N1 2px -0.0027 0.1987 -0.4122 0.0281 0.1286 -0.2815 0.7957 0.2617 -1.4969 0.1974 21 N1 2py -0.0032 0.3970 -0.7473 0.0408 0.1726 0.0056 -0.0749 0.4099 0.2611 -0.1961 22 N1 2py -0.0051 0.5089 -0.9193 0.0669 0.2929 -0.3038 -0.1373 1.2024 0.8731 -1.2995 23 N1 2pz -0.0028 0.3387 -0.6162 0.0391 0.1390 -0.0217 -0.2890 -0.3344 0.0006 0.1313 24 N1 2pz -0.0038 0.3824 -0.7551 0.0599 0.2451 -0.1613 -0.7710 -1.1054 0.0028 0.3328 25 N2 2py 0.0001 -0.0091 0.0012 0.0063 -0.0002 0.0827 -0.2547 0.1208 -0.2565 -0.1877 26 N2 2py -0.0004 0.0830 -0.1033 0.0091 0.0352 0.0911 -0.7732 0.3927 -0.8604 -0.8139 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1357 0.2646 0.3414 0.7412 0.9708 1.2082 1.2527 1.2810 1.2985 1 FE 2py 0.0222 0.0091 0.0333 -0.0262 -0.0056 -0.0048 -0.0001 -0.0026 0.0041 2 FE 2py 0.1627 0.0673 0.2459 -0.1971 -0.0426 -0.0363 -0.0005 -0.0200 0.0315 3 FE 2py 0.1013 0.0815 0.2195 0.1114 0.0041 0.0797 0.0009 0.0287 -0.0590 4 FE 2py -1.6670 -1.6216 -4.5308 -0.8268 0.4984 -0.4500 -0.0005 -0.0292 0.2142 5 FE 2py 2.5105 -0.8761 -1.8459 1.2165 -0.0994 0.3669 -0.0136 -0.5748 0.4432 6 FE 3d2- 0.0582 -0.1372 0.0161 0.1331 -0.7291 -0.3349 0.0015 0.1426 0.0645 7 FE 3d2- 0.0096 -0.1741 -0.0020 -0.4692 1.6244 0.7518 -0.0024 -0.3152 -0.2596 8 FE 3d2- -1.0673 4.9988 0.3566 -0.0810 -2.0218 0.0744 0.0315 1.9625 0.1993 9 FE 3d1- 0.0821 0.1167 -0.0070 0.2373 0.3602 -0.7207 -0.0035 -0.1349 0.0148 10 FE 3d1- -0.0492 0.0705 -0.0920 -0.8096 -0.8175 1.6753 0.0108 0.4202 -0.1418 11 FE 3d1- -0.0705 -3.0949 4.6605 1.6296 1.3130 -0.5871 -0.0283 -1.6908 -0.3378 12 FE 4f3- 0.0017 -0.0024 0.0006 0.0010 0.0008 -0.0002 0.0050 -0.0013 -0.0008 13 FE 4f2- 0.0020 0.0016 0.0065 0.0019 -0.0004 0.0049 -0.0003 -0.0012 -0.0016 14 FE 4f1- 0.0018 -0.0006 0.0061 0.0010 -0.0025 0.0089 0.0000 0.0020 0.0020 15 O23 2pz -0.2075 -0.1387 -0.2755 0.1060 -0.1393 -0.3587 0.0031 0.1397 -0.2365 16 O23 2pz -0.4896 -0.3701 -0.8904 0.0876 0.0742 -0.3905 -0.0087 -0.2982 0.5651 17 O23 2pz 1.9217 -3.7931 -0.5611 0.9548 1.2955 -0.0508 -0.0112 -1.1439 -0.9511 18 N1 1s 0.1605 -0.0081 -0.1368 -0.2187 0.0017 -0.0434 0.0007 0.0228 -0.0270 19 N1 2px -0.0379 -0.1410 -0.0107 0.7163 0.2596 0.3212 -1.3830 1.0593 -0.1208 20 N1 2px -0.6154 -2.3937 0.3970 -0.7286 0.6002 -0.1779 0.9761 -1.3711 -0.0222 21 N1 2py 0.0344 -0.0331 -0.1209 0.8603 0.1304 0.5407 0.7999 0.0964 1.2436 22 N1 2py -0.6676 -0.4897 0.0750 -1.9444 0.2657 -0.0568 -0.5614 0.1059 -1.3914 23 N1 2pz -0.1695 0.1608 -0.1783 0.8636 -0.2561 0.5216 -0.0066 -1.0931 -1.1109 24 N1 2pz -1.8886 1.6893 -1.4572 -1.7847 -0.2389 -0.1308 0.0180 1.5497 0.9112 25 N2 2py 0.0474 0.1054 -0.0514 -0.1901 -0.1601 -0.0041 -0.8303 -0.8285 0.7029 26 N2 2py 0.1909 1.8269 -0.3057 -0.3405 -0.3863 0.1231 0.6042 1.2117 -0.6601 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 24 2uu uu u20 uu -0.375276 0.140832 28 2uu uu 02u uu -0.154816 0.023968 37 u2u uu u20 uu 0.100826 0.010166 40 u2u uu udu uu 0.100428 0.010086 41 u2u uu 02u uu -0.281584 0.079289 53 uu2 uu udu uu -0.264186 0.069794 54 uu2 uu 02u uu -0.131847 0.017384 62 uuu 2u u2u u0 -0.325902 0.106212 65 uuu 2u u2u 0u 0.057300 0.003283 74 uuu u2 u2u u0 0.072180 0.005210 77 uuu u2 u2u 0u 0.318854 0.101668 85 uu0 uu 22u uu 0.107758 0.011612 89 u0u uu 22u uu -0.293991 0.086431 91 u0u uu u22 uu -0.116098 0.013479 93 0uu uu 22u uu 0.098596 0.009721 95 0uu uu u22 uu -0.278486 0.077554 98 uuu u0 u2u 2u -0.331590 0.109952 101 uuu u0 u2u u2 0.060330 0.003640 104 uuu 0u u2u 2u 0.072463 0.005251 107 uuu 0u u2u u2 0.323984 0.104966 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.07 0.91 Integral section 0.00 0.00 Orbital transfm. 0.08 0.14 3-part. density 2.12 2.66 Integral section 0.17 0.38 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 248 248 245 248 Cond nr: .36E+11 .24E+11 .16E+11 .29E+11 CPU sec: 115.9 109.8 114.1 110.0 449.7 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .11E+08 .15E+05 .23E+06 .11E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 19. 18. .16E+04 18. CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .46E+09 .18E+08 .68E+08 .22E+08 CPU sec: 107.2 95.4 114.5 95.7 412.8 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .10E+07 .16E+05 .63E+05 .45E+05 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 2.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 2.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .39E+06 .44E+04 .39E+05 .93E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.7 1.6 1.9 1.6 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 2.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 2.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 223.5 205.5 229.0 205.9 863.9 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238194 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.018727-0.048578-0.069197-0.226108-0.129390-0.103707-0.176371-0.584499-1.319125 0.010758 2 0.018483-0.048803-0.069493-0.225704-0.129609-0.103963-0.176490-0.584742-1.320322 0.002109 3 0.018466-0.048802-0.069519-0.225690-0.129592-0.103987-0.176505-0.584733-1.320361 0.000811 4 0.018489-0.048783-0.069504-0.225719-0.129582-0.103983-0.176495-0.584718-1.320295 0.000095 5 0.018488-0.048784-0.069506-0.225718-0.129582-0.103984-0.176495-0.584717-1.320298 0.000033 6 0.018488-0.048783-0.069505-0.225720-0.129581-0.103985-0.176495-0.584716-1.320297 0.000014 7 0.018488-0.048783-0.069505-0.225720-0.129581-0.103985-0.176495-0.584716-1.320297 0.000001 8 0.018488-0.048783-0.069505-0.225720-0.129581-0.103985-0.176495-0.584716-1.320297 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00486615 0.00442322 0.00493058 0.00426850 0.01848845 VJTIP -0.00008999 -0.00002233 -0.00005361 -0.00001448 -0.00018040 VJTIM -0.00753881 -0.01690850 -0.00744477 -0.01671045 -0.04860252 ATVX -0.02276541 -0.00992014 -0.02725472 -0.00956496 -0.06950523 AIVX -0.05250232 -0.03971497 -0.09385761 -0.03964501 -0.22571991 VJAIP -0.02283534 -0.01630989 -0.01758040 -0.01495706 -0.07168270 VJAIM -0.01848847 -0.01335087 -0.01394730 -0.01211207 -0.05789871 BVATP -0.00703735 -0.00230750 -0.00669678 -0.00228870 -0.01833033 BVATM -0.01680443 -0.02594207 -0.01695707 -0.02595061 -0.08565419 BJATP -0.02422541 -0.01498605 -0.02860377 -0.01460134 -0.08241656 BJATM -0.02765458 -0.01658955 -0.03355381 -0.01628038 -0.09407832 BJAIP -0.16307991 -0.09357571 -0.09037813 -0.04975746 -0.39679121 BJAIM -0.03388225 -0.04747548 -0.05444678 -0.05212072 -0.18792523 Summed: -0.39203812 -0.29267986 -0.38584417 -0.24973472 -1.32029686 Reference energy: -303.5244906526 E2 (Non-variational): -1.3202968649 Shift correction: -0.0203409892 E2 (Variational): -1.3406378541 Total energy: -304.8651285067 Residual norm: 0.0000000706 Reference weight: 0.71238 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1734897523 One Inactive Excited: -0.3837263428 Two Inactive Excited: -0.7630807698 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 -0.05067061 0.00000591 0.00000182 0.00000000 VJTU 1 Mu1.0002 In1.004 -0.01679247 0.00004327 0.00000399 0.00000000 VJTU 1 Mu1.0003 In1.004 0.00226966 0.00000112 -0.00000002 0.00000000 VJTU 1 Mu1.0004 In1.004 0.01446816 -0.00002542 0.00000265 0.00000000 VJTU 1 Mu1.0005 In1.004 0.02193440 -0.00000667 0.00000083 0.00000000 VJTU 1 Mu1.0006 In1.004 0.03416513 -0.00007540 0.00001823 0.00000000 VJTU 1 Mu1.0007 In1.004 0.04171518 -0.00006248 0.00001716 0.00000000 VJTU 1 Mu1.0008 In1.004 0.05335624 0.00003410 -0.00001280 0.00000000 VJTU 1 Mu1.0009 In1.004 0.05946449 0.00000993 0.00000038 0.00000000 VJTU 1 Mu1.0010 In1.004 0.06363489 -0.00002138 0.00000882 0.00000000 VJTU 1 Mu1.0011 In1.004 0.07673470 -0.00002160 0.00001031 0.00000000 VJTU 1 Mu1.0012 In1.004 0.08163314 0.00001219 -0.00000647 0.00000000 VJTU 1 Mu1.0013 In1.004 0.08283173 -0.00000706 0.00000324 0.00000000 VJTU 1 Mu1.0014 In1.004 0.09555545 -0.00002096 0.00001151 0.00000000 VJTU 1 Mu1.0015 In1.004 0.10403673 0.00000469 -0.00000405 0.00000000 VJTU 1 Mu1.0016 In1.004 0.11355415 0.00000767 -0.00000830 0.00000000 VJTU 1 Mu1.0017 In1.004 0.11504909 0.00001133 -0.00000802 0.00000000 VJTU 1 Mu1.0018 In1.004 0.13853623 -0.00000051 0.00000071 0.00000000 VJTU 1 Mu1.0019 In1.004 0.16546115 0.00000209 -0.00000246 0.00000000 VJTU 1 Mu1.0020 In1.004 0.17706337 -0.00002685 0.00002338 0.00000000 VJTU 1 Mu1.0021 In1.004 0.18957523 -0.00000043 -0.00000120 0.00000000 VJTU 1 Mu1.0022 In1.004 0.20076254 -0.00004951 0.00004692 0.00000000 VJTU 1 Mu1.0023 In1.004 0.20882799 0.00001791 -0.00001255 0.00000000 VJTU 1 Mu1.0024 In1.004 0.20949958 -0.00001897 0.00001653 0.00000000 VJTU 1 Mu1.0025 In1.004 0.21252653 0.00001033 -0.00000729 0.00000000 VJTU 1 Mu1.0026 In1.004 0.21615159 -0.00001489 0.00001740 0.00000000 VJTU 1 Mu1.0027 In1.004 0.22328278 0.00000732 -0.00000551 0.00000000 VJTU 1 Mu1.0028 In1.004 0.22510012 0.00001948 -0.00002095 0.00000000 VJTU 1 Mu1.0029 In1.004 0.22685098 0.00002114 -0.00002620 0.00000000 VJTU 1 Mu1.0030 In1.004 0.22915890 0.00001002 -0.00000974 0.00000000 VJTU 1 Mu1.0031 In1.004 0.23102363 0.00000975 -0.00000938 0.00000000 VJTU 1 Mu1.0032 In1.004 0.23376309 0.00001243 -0.00001672 0.00000000 VJTU 1 Mu1.0033 In1.004 0.23717379 -0.00001603 0.00000982 0.00000000 VJTU 1 Mu1.0034 In1.004 0.23929531 -0.00004840 0.00005066 0.00000000 VJTU 1 Mu1.0035 In1.004 0.24245107 0.00054283 -0.00058427 -0.00000032 VJTU 1 Mu1.0036 In1.004 0.24354430 -0.00008390 0.00008400 -0.00000001 VJTU 1 Mu1.0037 In1.004 0.24599805 -0.00009616 0.00010590 -0.00000001 VJTU 1 Mu1.0038 In1.004 0.24763271 0.00005202 -0.00005609 0.00000000 VJTU 1 Mu1.0039 In1.004 0.24870328 -0.00014708 0.00016914 -0.00000002 VJTU 1 Mu1.0040 In1.004 0.25468338 -0.00017890 0.00019918 -0.00000004 VJTU 1 Mu1.0041 In1.004 0.25612625 0.00023111 -0.00026065 -0.00000006 VJTU 1 Mu1.0042 In1.004 0.26041836 -0.00006726 0.00007553 -0.00000001 VJTU 1 Mu1.0043 In1.004 0.26167288 0.00028847 -0.00042776 -0.00000012 VJTU 1 Mu1.0044 In1.004 0.26167595 0.00125303 -0.00139730 -0.00000175 VJTU 1 Mu1.0045 In1.004 0.26168771 0.00112413 -0.00131386 -0.00000148 VJTU 1 Mu1.0046 In1.004 0.26172260 0.00084848 -0.00093774 -0.00000080 VJTU 1 Mu1.0047 In1.004 0.26226915 0.00063401 -0.00072367 -0.00000046 VJTU 1 Mu1.0048 In1.004 0.26262142 0.00004504 -0.00006419 0.00000000 VJTU 1 Mu1.0049 In1.004 0.26291142 0.00015757 -0.00017332 -0.00000003 VJTU 1 Mu1.0050 In1.004 0.26347466 0.00004313 -0.00002744 0.00000000 VJTU 1 Mu1.0051 In1.004 0.26381564 0.00010033 -0.00012292 -0.00000001 VJTU 1 Mu1.0052 In1.004 0.26439801 0.00019267 -0.00021773 -0.00000004 VJTU 1 Mu1.0053 In1.004 0.26572745 -0.00005893 0.00006525 0.00000000 VJTU 1 Mu1.0054 In1.004 0.26649019 0.00012505 -0.00015022 -0.00000002 VJTU 1 Mu1.0055 In1.004 0.26901679 0.00002927 -0.00003199 0.00000000 VJTU 1 Mu1.0056 In1.004 0.26975450 -0.00000240 0.00000120 0.00000000 VJTU 1 Mu1.0057 In1.004 0.27005578 -0.00001104 0.00001532 0.00000000 VJTU 1 Mu1.0058 In1.004 0.27182952 -0.00007265 0.00008508 -0.00000001 VJTU 1 Mu1.0059 In1.004 0.27312415 -0.00001038 0.00001221 0.00000000 VJTU 1 Mu1.0060 In1.004 0.27485105 0.00001370 -0.00001080 0.00000000 VJTU 1 Mu1.0061 In1.004 0.27573478 0.00008371 -0.00010283 -0.00000001 VJTU 1 Mu1.0062 In1.004 0.27660994 -0.00002280 0.00002651 0.00000000 VJTU 1 Mu1.0063 In1.004 0.27871908 0.00013266 -0.00016566 -0.00000002 VJTU 1 Mu1.0064 In1.004 0.27956443 -0.00001378 0.00001547 0.00000000 VJTU 1 Mu1.0065 In1.004 0.28114046 0.00008868 -0.00007437 -0.00000001 VJTU 1 Mu1.0066 In1.004 0.28239353 0.00001718 -0.00003889 0.00000000 VJTU 1 Mu1.0067 In1.004 0.28358624 -0.00005401 0.00005820 0.00000000 VJTU 1 Mu1.0068 In1.004 0.28403310 0.00010780 -0.00013507 -0.00000001 VJTU 1 Mu1.0069 In1.004 0.28566501 -0.00000605 -0.00000751 0.00000000 VJTU 1 Mu1.0070 In1.004 0.28650489 0.00006742 -0.00007283 0.00000000 VJTU 1 Mu1.0071 In1.004 0.28718927 -0.00017142 0.00019822 -0.00000003 VJTU 1 Mu1.0072 In1.004 0.28849977 -0.00003501 0.00004991 0.00000000 VJTU 1 Mu1.0073 In1.004 0.28992961 -0.00000597 0.00000217 0.00000000 VJTU 1 Mu1.0074 In1.004 0.29128888 0.00022422 -0.00027357 -0.00000006 VJTU 1 Mu1.0075 In1.004 0.29422737 -0.00015524 0.00019000 -0.00000003 VJTU 1 Mu1.0076 In1.004 0.29485771 0.00006567 -0.00007787 -0.00000001 VJTU 1 Mu1.0077 In1.004 0.29685811 0.00014651 -0.00017452 -0.00000003 VJTU 1 Mu1.0078 In1.004 0.29767425 0.00014503 -0.00018329 -0.00000003 VJTU 1 Mu1.0079 In1.004 0.29968523 -0.00028966 0.00034539 -0.00000010 VJTU 1 Mu1.0001 In1.005 -0.06736540 0.00000592 0.00000221 0.00000000 VJTU 1 Mu1.0002 In1.005 -0.03348726 -0.00001834 -0.00000337 0.00000000 VJTU 1 Mu1.0003 In1.005 -0.01442514 -0.00000923 -0.00000095 0.00000000 VJTU 1 Mu1.0004 In1.005 -0.00222663 0.00012185 0.00000174 0.00000000 VJTU 1 Mu1.0005 In1.005 0.00523961 0.00000013 -0.00000006 0.00000000 VJTU 1 Mu1.0006 In1.005 0.01747033 0.00013075 -0.00001396 0.00000000 VJTU 1 Mu1.0007 In1.005 0.02502039 -0.00004740 0.00000637 0.00000000 VJTU 1 Mu1.0008 In1.005 0.03666144 -0.00004620 0.00000599 0.00000000 VJTU 1 Mu1.0009 In1.005 0.04276969 0.00005364 -0.00000226 0.00000000 VJTU 1 Mu1.0010 In1.005 0.04694010 -0.00013603 0.00003741 -0.00000001 VJTU 1 Mu1.0011 In1.005 0.06003991 0.00000417 -0.00000627 0.00000000 VJTU 1 Mu1.0012 In1.005 0.06493835 0.00001846 -0.00000475 0.00000000 VJTU 1 Mu1.0013 In1.005 0.06613694 0.00004374 -0.00002151 0.00000000 VJTU 1 Mu1.0014 In1.005 0.07886065 0.00013303 -0.00006690 -0.00000001 VJTU 1 Mu1.0015 In1.005 0.08734193 0.00004528 -0.00002128 0.00000000 VJTU 1 Mu1.0016 In1.005 0.09685936 0.00002253 -0.00002119 0.00000000 VJTU 1 Mu1.0017 In1.005 0.09835429 -0.00003139 0.00003351 0.00000000 VJTU 1 Mu1.0018 In1.005 0.12184144 0.00000781 -0.00000546 0.00000000 VJTU 1 Mu1.0019 In1.005 0.14876635 0.00001328 -0.00001273 0.00000000 VJTU 1 Mu1.0020 In1.005 0.16036858 0.00001976 -0.00001824 0.00000000 VJTU 1 Mu1.0021 In1.005 0.17288044 0.00001725 -0.00001547 0.00000000 VJTU 1 Mu1.0022 In1.005 0.18406775 0.00001863 -0.00001598 0.00000000 VJTU 1 Mu1.0023 In1.005 0.19213319 -0.00001067 0.00001258 0.00000000 VJTU 1 Mu1.0024 In1.005 0.19280479 0.00001628 -0.00001763 0.00000000 VJTU 1 Mu1.0025 In1.005 0.19583173 0.00002561 -0.00002666 0.00000000 VJTU 1 Mu1.0026 In1.005 0.19945680 -0.00007258 0.00007725 -0.00000001 VJTU 1 Mu1.0027 In1.005 0.20658798 -0.00001201 0.00001257 0.00000000 VJTU 1 Mu1.0028 In1.005 0.20840533 -0.00002585 0.00003068 0.00000000 VJTU 1 Mu1.0029 In1.005 0.21015618 -0.00000394 0.00000789 0.00000000 VJTU 1 Mu1.0030 In1.005 0.21246411 -0.00001088 0.00000655 0.00000000 VJTU 1 Mu1.0031 In1.005 0.21432884 0.00000173 -0.00000335 0.00000000 VJTU 1 Mu1.0032 In1.005 0.21706830 -0.00005367 0.00005851 0.00000000 VJTU 1 Mu1.0033 In1.005 0.22047900 -0.00009340 0.00006236 -0.00000001 VJTU 1 Mu1.0034 In1.005 0.22260051 0.00003800 -0.00005252 0.00000000 VJTU 1 Mu1.0035 In1.005 0.22575628 0.00043393 -0.00047305 -0.00000021 VJTU 1 Mu1.0036 In1.005 0.22684951 -0.00000379 0.00001143 0.00000000 VJTU 1 Mu1.0037 In1.005 0.22930326 0.00002098 -0.00002224 0.00000000 VJTU 1 Mu1.0038 In1.005 0.23093792 -0.00002854 0.00002786 0.00000000 VJTU 1 Mu1.0039 In1.005 0.23200849 -0.00015213 0.00016679 -0.00000003 VJTU 1 Mu1.0040 In1.005 0.23798858 -0.00020932 0.00022584 -0.00000005 VJTU 1 Mu1.0041 In1.005 0.23943146 0.00026108 -0.00029774 -0.00000008 VJTU 1 Mu1.0042 In1.005 0.24372357 -0.00005213 0.00005996 0.00000000 VJTU 1 Mu1.0043 In1.005 0.24497809 -0.00016851 0.00012875 -0.00000002 VJTU 1 Mu1.0044 In1.005 0.24498116 -0.00004202 0.00010481 0.00000000 VJTU 1 Mu1.0045 In1.005 0.24499292 0.00017744 -0.00022053 -0.00000004 VJTU 1 Mu1.0046 In1.005 0.24502781 0.00089560 -0.00102455 -0.00000092 VJTU 1 Mu1.0047 In1.005 0.24557436 0.00126774 -0.00143261 -0.00000182 VJTU 1 Mu1.0048 In1.005 0.24592662 0.00032285 -0.00037248 -0.00000012 VJTU 1 Mu1.0049 In1.005 0.24621663 0.00008514 -0.00009161 -0.00000001 VJTU 1 Mu1.0050 In1.005 0.24677987 -0.00025710 0.00028825 -0.00000007 VJTU 1 Mu1.0051 In1.005 0.24712084 0.00025458 -0.00027983 -0.00000007 VJTU 1 Mu1.0052 In1.005 0.24770322 0.00000819 -0.00000841 0.00000000 VJTU 1 Mu1.0053 In1.005 0.24903266 -0.00017673 0.00019764 -0.00000003 VJTU 1 Mu1.0054 In1.005 0.24979540 -0.00008428 0.00009650 -0.00000001 VJTU 1 Mu1.0055 In1.005 0.25232200 -0.00003847 0.00004681 0.00000000 VJTU 1 Mu1.0056 In1.005 0.25305971 -0.00005453 0.00004776 0.00000000 VJTU 1 Mu1.0057 In1.005 0.25336099 -0.00000554 0.00002514 0.00000000 VJTU 1 Mu1.0058 In1.005 0.25513473 -0.00013213 0.00014725 -0.00000002 VJTU 1 Mu1.0059 In1.005 0.25642935 -0.00043117 0.00048887 -0.00000021 VJTU 1 Mu1.0060 In1.005 0.25815626 -0.00067184 0.00077821 -0.00000052 VJTU 1 Mu1.0061 In1.005 0.25903999 0.00038120 -0.00044587 -0.00000017 VJTU 1 Mu1.0062 In1.005 0.25991514 -0.00001080 0.00001404 0.00000000 VJTU 1 Mu1.0063 In1.005 0.26202428 0.00070316 -0.00082283 -0.00000058 VJTU 1 Mu1.0064 In1.005 0.26286964 -0.00087215 0.00101380 -0.00000088 VJTU 1 Mu1.0065 In1.005 0.26444567 -0.00231849 0.00270081 -0.00000626 VJTU 1 Mu1.0066 In1.005 0.26569874 0.00170029 -0.00198437 -0.00000337 VJTU 1 Mu1.0067 In1.005 0.26689144 0.00041267 -0.00048033 -0.00000020 VJTU 1 Mu1.0068 In1.005 0.26733830 0.00124337 -0.00146047 -0.00000182 VJTU 1 Mu1.0069 In1.005 0.26897022 -0.00050300 0.00059034 -0.00000030 VJTU 1 Mu1.0070 In1.005 0.26981009 -0.00041358 0.00046825 -0.00000019 VJTU 1 Mu1.0071 In1.005 0.27049448 -0.00000858 0.00001416 0.00000000 VJTU 1 Mu1.0072 In1.005 0.27180498 0.00005285 -0.00006170 0.00000000 VJTU 1 Mu1.0073 In1.005 0.27323481 0.00000799 -0.00004155 0.00000000 VJTU 1 Mu1.0074 In1.005 0.27459408 0.00018288 -0.00020407 -0.00000004 VJTU 1 Mu1.0075 In1.005 0.27753258 -0.00051942 0.00061348 -0.00000032 VJTU 1 Mu1.0076 In1.005 0.27816292 0.00021759 -0.00025456 -0.00000006 VJTU 1 Mu1.0077 In1.005 0.28016332 0.00018528 -0.00022388 -0.00000004 VJTU 1 Mu1.0078 In1.005 0.28097945 -0.00007766 0.00008699 -0.00000001 VJTU 1 Mu1.0079 In1.005 0.28299044 -0.00040656 0.00049059 -0.00000020 VJTU 1 Mu1.0080 In1.005 0.28442758 0.00002886 -0.00003172 0.00000000 VJTU 1 Mu1.0081 In1.005 0.28496460 0.00001518 -0.00001575 0.00000000 VJTU 1 Mu1.0082 In1.005 0.28581573 0.00056835 -0.00068681 -0.00000039 VJTU 1 Mu1.0083 In1.005 0.28648557 0.00055816 -0.00066047 -0.00000037 VJTU 1 Mu1.0084 In1.005 0.28670804 0.00023053 -0.00027223 -0.00000006 VJTU 1 Mu1.0085 In1.005 0.28701255 0.00011181 -0.00013585 -0.00000002 VJTU 1 Mu1.0086 In1.005 0.28719882 -0.00057383 0.00068976 -0.00000040 VJTU 1 Mu1.0087 In1.005 0.28837422 -0.00072444 0.00087989 -0.00000064 VJTU 1 Mu1.0088 In1.005 0.28883716 0.00045715 -0.00054070 -0.00000025 VJTU 1 Mu1.0089 In1.005 0.28906903 -0.00001283 -0.00001498 0.00000000 VJTU 1 Mu1.0090 In1.005 0.28907365 -0.00009968 0.00006126 -0.00000001 VJTU 1 Mu1.0091 In1.005 0.28932170 -0.00041348 0.00049367 -0.00000020 VJTU 1 Mu1.0092 In1.005 0.29008564 0.00047179 -0.00056438 -0.00000027 VJTU 1 Mu1.0093 In1.005 0.29104980 -0.00023772 0.00028451 -0.00000007 VJTU 1 Mu1.0094 In1.005 0.29209940 -0.00016799 0.00020187 -0.00000003 VJTU 1 Mu1.0095 In1.005 0.29365454 -0.00018295 0.00022094 -0.00000004 VJTU 1 Mu1.0096 In1.005 0.29556830 -0.00039536 0.00047164 -0.00000019 VJTU 1 Mu1.0097 In1.005 0.29627385 0.00017318 -0.00020024 -0.00000003 VJTU 1 Mu1.0098 In1.005 0.29648621 0.00018612 -0.00023439 -0.00000004 VJTU 1 Mu1.0099 In1.005 0.29683971 0.00024723 -0.00029793 -0.00000007 VJTU 1 Mu1.0100 In1.005 0.29792688 -0.00077980 0.00092901 -0.00000072 VJTU 1 Mu1.0101 In1.005 0.29838992 -0.00033845 0.00041300 -0.00000014 VJTU 1 Mu1.0102 In1.005 0.29922128 -0.00019107 0.00024077 -0.00000005 VJTU 1 Mu1.0103 In1.005 0.29952281 0.00050325 -0.00061126 -0.00000031 VJTU 1 Mu1.0001 In1.006 -0.63392442 0.00001081 0.00000254 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.60004629 0.00001787 -0.00001197 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.58098416 -0.00000532 -0.00001120 0.00000000 VJTU 1 Mu1.0004 In1.006 -0.56878566 -0.00013201 -0.00017648 0.00000002 VJTU 1 Mu1.0005 In1.006 -0.56131942 -0.00002630 -0.00002388 0.00000000 VJTU 1 Mu1.0006 In1.006 -0.54908869 -0.00031364 -0.00042354 0.00000013 VJTU 1 Mu1.0007 In1.006 -0.54153864 0.00004162 0.00004948 0.00000000 VJTU 1 Mu1.0008 In1.006 -0.52989758 0.00000923 0.00000955 0.00000000 VJTU 1 Mu1.0009 In1.006 -0.52378933 0.00002944 0.00001231 0.00000000 VJTU 1 Mu1.0010 In1.006 -0.51961893 0.00010833 0.00012264 0.00000001 VJTU 1 Mu1.0011 In1.006 -0.50651911 -0.00006021 -0.00008737 0.00000001 VJTU 1 Mu1.0012 In1.006 -0.50162068 -0.00000934 -0.00000699 0.00000000 VJTU 1 Mu1.0013 In1.006 -0.50042209 -0.00008914 -0.00011565 0.00000001 VJTU 1 Mu1.0014 In1.006 -0.48769837 -0.00009631 -0.00010875 0.00000001 VJTU 1 Mu1.0015 In1.006 -0.47921709 -0.00006341 -0.00007513 0.00000000 VJTU 1 Mu1.0016 In1.006 -0.46969967 0.00000191 0.00000508 0.00000000 VJTU 1 Mu1.0017 In1.006 -0.46820473 0.00000562 0.00001027 0.00000000 VJTU 1 Mu1.0018 In1.006 -0.44471759 0.00005753 0.00007179 0.00000000 VJTU 1 Mu1.0019 In1.006 -0.41779267 -0.00003786 -0.00004735 0.00000000 VJTU 1 Mu1.0020 In1.006 -0.40619045 -0.00002991 -0.00002491 0.00000000 VJTU 1 Mu1.0021 In1.006 -0.39367859 -0.00000701 -0.00001940 0.00000000 VJTU 1 Mu1.0022 In1.006 -0.38249128 0.00002371 0.00005881 0.00000000 VJTU 1 Mu1.0023 In1.006 -0.37442583 0.00002794 -0.00001773 0.00000000 VJTU 1 Mu1.0024 In1.006 -0.37375424 -0.00001053 0.00000273 0.00000000 VJTU 1 Mu1.0025 In1.006 -0.37072729 0.00001999 0.00001757 0.00000000 VJTU 1 Mu1.0026 In1.006 -0.36710223 0.00002990 0.00002677 0.00000000 VJTU 1 Mu1.0027 In1.006 -0.35997104 0.00001917 0.00001269 0.00000000 VJTU 1 Mu1.0028 In1.006 -0.35815369 0.00009304 0.00012242 0.00000001 VJTU 1 Mu1.0029 In1.006 -0.35640284 -0.00007476 -0.00008777 0.00000001 VJTU 1 Mu1.0030 In1.006 -0.35409492 -0.00000120 -0.00001255 0.00000000 VJTU 1 Mu1.0031 In1.006 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0.00243823 0.00302175 0.00000737 VJTU 2 Mu2.0055 In2.003 -0.36995616 0.00022419 0.00025521 0.00000006 VJTU 2 Mu2.0056 In2.003 -0.36842372 0.00002160 0.00000632 0.00000000 VJTU 2 Mu2.0057 In2.003 -0.36816311 -0.00204981 -0.00257896 0.00000529 VJTU 2 Mu2.0058 In2.003 -0.36685944 -0.00159640 -0.00198124 0.00000316 VJTU 2 Mu2.0059 In2.003 -0.36614264 -0.00230887 -0.00241798 0.00000558 VJTU 2 Mu2.0060 In2.003 -0.36610195 0.00385667 0.00508329 0.00001960 VJTU 2 Mu2.0061 In2.003 -0.36547178 -0.00293579 -0.00364963 0.00001071 VJTU 2 Mu2.0062 In2.003 -0.36478210 -0.00390945 -0.00479731 0.00001875 VJTU 2 Mu2.0063 In2.003 -0.36458829 0.00349896 0.00427761 0.00001497 VJTU 2 Mu2.0064 In2.003 -0.36421203 0.00198194 0.00235083 0.00000466 VJTU 2 Mu2.0065 In2.003 -0.36317434 -0.00613086 -0.00760167 0.00004660 VJTU 2 Mu2.0066 In2.003 -0.36275719 -0.00444375 -0.00550606 0.00002447 VJTU 2 Mu2.0067 In2.003 -0.36241860 0.00028029 0.00031525 0.00000009 VJTU 2 Mu2.0068 In2.003 -0.36229928 -0.00156357 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0.00000067 VJTU 2 Mu2.0083 In2.003 -0.34771494 0.00136668 0.00164610 0.00000225 VJTU 2 Mu2.0084 In2.003 -0.34682500 -0.00069375 -0.00089366 0.00000062 VJTU 2 Mu2.0085 In2.003 -0.34556222 -0.00117084 -0.00145795 0.00000171 VJTU 2 Mu2.0086 In2.003 -0.34405545 0.00022113 0.00026354 0.00000006 VJTU 2 Mu2.0087 In2.003 -0.34310795 -0.00025668 -0.00033952 0.00000009 VJTU 2 Mu2.0088 In2.003 -0.34288870 0.00037446 0.00046320 0.00000017 VJTU 2 Mu2.0089 In2.003 -0.34238271 0.00096003 0.00115873 0.00000111 VJTU 2 Mu2.0090 In2.003 -0.34176524 0.00049818 0.00061115 0.00000030 VJTU 2 Mu2.0091 In2.003 -0.34115653 -0.00111039 -0.00134598 0.00000149 VJTU 2 Mu2.0092 In2.003 -0.34015047 -0.00003654 -0.00003074 0.00000000 VJTU 2 Mu2.0093 In2.003 -0.33905715 -0.00248585 -0.00300518 0.00000747 VJTU 2 Mu2.0094 In2.003 -0.33702801 -0.00249281 -0.00305666 0.00000762 VJTU 2 Mu2.0095 In2.003 -0.33576141 -0.00022339 -0.00023915 0.00000005 VJTU 2 Mu2.0096 In2.003 -0.33490815 0.00040206 0.00041589 0.00000017 VJTU 2 Mu2.0097 In2.003 -0.33424120 0.00093877 0.00112211 0.00000105 VJTU 2 Mu2.0098 In2.003 -0.33313824 -0.00175852 -0.00211757 0.00000372 VJTU 2 Mu2.0099 In2.003 -0.33106274 -0.00012156 -0.00015897 0.00000002 VJTU 2 Mu2.0100 In2.003 -0.33065992 0.00099750 0.00122502 0.00000122 VJTU 2 Mu2.0101 In2.003 -0.32879040 -0.00171133 -0.00211136 0.00000361 VJTU 2 Mu2.0102 In2.003 -0.32835288 0.00020280 0.00021647 0.00000004 VJTU 2 Mu2.0103 In2.003 -0.32716186 -0.00253154 -0.00299081 0.00000757 VJTU 2 Mu2.0104 In2.003 -0.32563104 0.00642551 0.00780806 0.00005017 VJTU 2 Mu2.0105 In2.003 -0.32475532 -0.00105900 -0.00133672 0.00000142 VJTU 2 Mu2.0106 In2.003 -0.32378523 0.00420641 0.00502256 0.00002113 VJTU 2 Mu2.0107 In2.003 -0.32320162 0.00113791 0.00128128 0.00000146 VJTU 2 Mu2.0108 In2.003 -0.32292056 -0.00083027 -0.00095604 0.00000079 VJTU 2 Mu2.0109 In2.003 -0.32272903 -0.00307343 -0.00366784 0.00001127 VJTU 2 Mu2.0110 In2.003 -0.32226642 0.01101812 0.01327958 0.00014632 VJTU 2 Mu2.0111 In2.003 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0.00000002 VJTU 2 Mu2.0014 In2.005 -0.70111496 -0.00006920 -0.00007071 0.00000000 VJTU 2 Mu2.0015 In2.005 -0.68515293 0.00004708 0.00007664 0.00000000 VJTU 2 Mu2.0016 In2.005 -0.67432107 0.00002096 0.00002332 0.00000000 VJTU 2 Mu2.0017 In2.005 -0.66346707 0.00019510 0.00022431 0.00000004 VJTU 2 Mu2.0018 In2.005 -0.63738810 0.00028265 0.00032607 0.00000009 VJTU 2 Mu2.0019 In2.005 -0.63281615 -0.00033897 -0.00037165 0.00000013 VJTU 2 Mu2.0020 In2.005 -0.62441170 -0.00118317 -0.00134996 0.00000160 VJTU 2 Mu2.0021 In2.005 -0.61431904 0.00269123 0.00311520 0.00000838 VJTU 2 Mu2.0022 In2.005 -0.60376947 0.00015102 0.00014361 0.00000002 VJTU 2 Mu2.0023 In2.005 -0.59832498 -0.00008200 -0.00010988 0.00000001 VJTU 2 Mu2.0024 In2.005 -0.59719828 -0.00043496 -0.00053904 0.00000023 VJTU 2 Mu2.0025 In2.005 -0.59534085 0.00793531 0.00925438 0.00007344 VJTU 2 Mu2.0026 In2.005 -0.58170205 -0.00188330 -0.00222657 0.00000419 VJTU 2 Mu2.0027 In2.005 -0.57999640 0.00013735 0.00015980 0.00000002 VJTU 2 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Mu2.0002 In2.006 In1.004 -0.02775929 0.00000449 -0.00000045 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.004 0.01303132 -0.00000143 0.00000027 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.004 0.02924388 0.00000552 -0.00000145 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.004 0.05592534 -0.00000864 0.00000325 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.004 0.08884677 -0.00000070 -0.00000055 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.004 0.22394566 0.00019828 -0.00023901 -0.00000005 VJTIP 2 Mu2.0008 In2.006 In1.004 0.23342114 0.00027427 -0.00034329 -0.00000009 VJTIP 2 Mu2.0009 In2.006 In1.004 0.27894705 -0.00099102 0.00134519 -0.00000133 VJTIP 2 Mu2.0010 In2.006 In1.004 0.28826185 0.00010960 -0.00014685 -0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.005 -0.05848124 0.00000132 0.00000336 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.005 -0.04445408 -0.00000317 -0.00000141 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.005 -0.00366347 0.00000109 0.00000021 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.005 0.01254909 0.00000070 0.00000015 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.005 0.03923055 0.00000731 -0.00000122 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.005 0.07215198 0.00001684 -0.00001122 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.005 0.20725087 0.00012476 -0.00015467 -0.00000002 VJTIP 2 Mu2.0008 In2.006 In1.005 0.21672635 -0.00010169 0.00013339 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.005 0.26225225 -0.00048068 0.00063494 -0.00000031 VJTIP 2 Mu2.0010 In2.006 In1.005 0.27156705 -0.00011197 0.00014825 -0.00000002 VJTIP 2 Mu2.0011 In2.006 In1.005 0.28920430 0.00070093 -0.00095067 -0.00000067 VJTIP 2 Mu2.0001 In2.006 In1.006 -0.62504027 0.00000101 -0.00000049 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.006 -0.61101311 -0.00000090 -0.00000435 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.006 -0.57022250 -0.00000589 -0.00001058 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.006 -0.55400994 0.00000513 0.00000681 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.006 -0.52732848 -0.00000699 -0.00000997 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.006 -0.49440704 0.00000185 0.00000528 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.006 -0.35930815 0.00018014 0.00022608 0.00000004 VJTIP 2 Mu2.0008 In2.006 In1.006 -0.34983267 0.00025655 0.00031464 0.00000008 VJTIP 2 Mu2.0009 In2.006 In1.006 -0.30430677 -0.00085374 -0.00107219 0.00000092 VJTIP 2 Mu2.0010 In2.006 In1.006 -0.29499197 0.00010072 0.00011876 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.006 -0.27735472 -0.00067253 -0.00078401 0.00000053 VJTIP 2 Mu2.0012 In2.006 In1.006 -0.24154453 -0.00017730 -0.00019949 0.00000004 VJTIP 2 Mu2.0001 In2.006 In1.007 -0.68217854 0.00000227 0.00000894 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.007 -0.66815138 -0.00001776 -0.00002241 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.007 -0.62736077 -0.00000824 -0.00000260 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.007 -0.61114821 -0.00000327 -0.00000984 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.007 -0.58446675 -0.00001262 -0.00001822 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.007 -0.55154532 -0.00003575 -0.00005372 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.007 -0.41644643 -0.00061478 -0.00088989 0.00000055 VJTIP 2 Mu2.0008 In2.006 In1.007 -0.40697095 0.00022854 0.00033763 0.00000008 VJTIP 2 Mu2.0009 In2.006 In1.007 -0.36144504 0.00065164 0.00085850 0.00000056 VJTIP 2 Mu2.0010 In2.006 In1.007 -0.35213025 0.00023157 0.00032209 0.00000007 VJTIP 2 Mu2.0011 In2.006 In1.007 -0.33449300 -0.00059937 -0.00075289 0.00000045 VJTIP 2 Mu2.0012 In2.006 In1.007 -0.29868280 0.00000927 0.00001662 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.008 -0.77167888 -0.00000059 -0.00000074 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.008 -0.75765172 -0.00000154 0.00000086 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.008 -0.71686111 0.00000050 0.00000174 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.008 -0.70064855 -0.00000116 -0.00000148 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.008 -0.67396709 0.00000523 0.00000646 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.008 -0.64104566 0.00000114 0.00000102 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.008 -0.50594677 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In2.006 In1.009 -0.52303515 0.00068195 0.00091110 0.00000062 VJTIP 2 Mu2.0009 In2.006 In1.009 -0.47750925 -0.00005626 -0.00007931 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.009 -0.46819445 -0.00024068 -0.00035462 0.00000009 VJTIP 2 Mu2.0011 In2.006 In1.009 -0.45055720 0.00011755 0.00012782 0.00000002 VJTIP 2 Mu2.0012 In2.006 In1.009 -0.41474700 0.00023810 0.00038607 0.00000009 VJTIP 2 Mu2.0001 In2.006 In1.010 -0.84584479 -0.00000172 -0.00000321 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.010 -0.83181763 -0.00000513 -0.00001329 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.010 -0.79102702 -0.00000486 -0.00000862 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.010 -0.77481446 0.00000253 0.00000614 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.010 -0.74813300 0.00000563 0.00000870 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.010 -0.71521156 -0.00000329 -0.00000042 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.010 -0.58011267 0.00000751 -0.00001251 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.010 -0.57063720 0.00117851 0.00161259 0.00000190 VJTIP 2 Mu2.0009 In2.006 In1.010 -0.52511129 0.00008484 0.00008944 0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.010 -0.51579649 -0.00025884 -0.00037373 0.00000010 VJTIP 2 Mu2.0011 In2.006 In1.010 -0.49815924 0.00002442 0.00003281 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.010 -0.46234905 0.00032934 0.00052372 0.00000017 VJTIP 2 Mu2.0001 In4.002 In3.004 -0.65198202 0.00001738 0.00001746 0.00000000 VJTIP 2 Mu2.0002 In4.002 In3.004 -0.63795486 0.00000354 0.00001377 0.00000000 VJTIP 2 Mu2.0003 In4.002 In3.004 -0.59716425 0.00003287 0.00005990 0.00000000 VJTIP 2 Mu2.0004 In4.002 In3.004 -0.58095169 0.00000928 -0.00000142 0.00000000 VJTIP 2 Mu2.0005 In4.002 In3.004 -0.55427023 0.00009836 0.00016248 0.00000002 VJTIP 2 Mu2.0006 In4.002 In3.004 -0.52134880 0.00001294 0.00002267 0.00000000 VJTIP 2 Mu2.0007 In4.002 In3.004 -0.38624991 0.00010650 0.00020602 0.00000002 VJTIP 2 Mu2.0008 In4.002 In3.004 -0.37677443 0.00002962 0.00007888 0.00000000 VJTIP 2 Mu2.0009 In4.002 In3.004 -0.33124853 0.00012100 0.00014352 0.00000002 VJTIP 2 Mu2.0010 In4.002 In3.004 -0.32193373 0.00093216 0.00123575 0.00000115 VJTIP 2 Mu2.0011 In4.002 In3.004 -0.30429648 -0.00016802 -0.00016619 0.00000003 VJTIP 2 Mu2.0012 In4.002 In3.004 -0.26848628 0.00067905 0.00077498 0.00000053 VJTIP 2 Mu2.0001 In4.002 In3.005 -0.74036982 -0.00002126 -0.00002676 0.00000000 VJTIP 2 Mu2.0002 In4.002 In3.005 -0.72634266 0.00000244 0.00000642 0.00000000 VJTIP 2 Mu2.0003 In4.002 In3.005 -0.68555205 -0.00006398 -0.00009307 0.00000001 VJTIP 2 Mu2.0004 In4.002 In3.005 -0.66933949 -0.00000010 0.00000354 0.00000000 VJTIP 2 Mu2.0005 In4.002 In3.005 -0.64265803 -0.00005884 -0.00004537 0.00000000 VJTIP 2 Mu2.0006 In4.002 In3.005 -0.60973660 -0.00003093 -0.00008705 0.00000000 VJTIP 2 Mu2.0007 In4.002 In3.005 -0.47463771 -0.00002168 -0.00008595 0.00000000 VJTIP 2 Mu2.0008 In4.002 In3.005 -0.46516223 -0.00001283 -0.00002398 0.00000000 VJTIP 2 Mu2.0009 In4.002 In3.005 -0.41963633 -0.00013936 -0.00020997 0.00000003 VJTIP 2 Mu2.0010 In4.002 In3.005 -0.41032153 -0.00132869 -0.00176614 0.00000235 VJTIP 2 Mu2.0011 In4.002 In3.005 -0.39268428 0.00010278 0.00012203 0.00000001 VJTIP 2 Mu2.0012 In4.002 In3.005 -0.35687408 -0.00041135 -0.00056653 0.00000023 VJTIP 2 Mu2.0001 In4.002 In3.006 -0.75216190 0.00001394 0.00003646 0.00000000 VJTIP 2 Mu2.0002 In4.002 In3.006 -0.73813474 -0.00002841 -0.00005388 0.00000000 VJTIP 2 Mu2.0003 In4.002 In3.006 -0.69734413 0.00001743 0.00006971 0.00000000 VJTIP 2 Mu2.0004 In4.002 In3.006 -0.68113157 0.00000487 -0.00004544 0.00000000 VJTIP 2 Mu2.0005 In4.002 In3.006 -0.65445011 0.00002199 -0.00001909 0.00000000 VJTIP 2 Mu2.0006 In4.002 In3.006 -0.62152867 0.00003161 0.00026120 0.00000001 VJTIP 2 Mu2.0007 In4.002 In3.006 -0.48642979 -0.00000498 -0.00002153 0.00000000 VJTIP 2 Mu2.0008 In4.002 In3.006 -0.47695431 -0.00001316 -0.00004616 0.00000000 VJTIP 2 Mu2.0009 In4.002 In3.006 -0.43142840 -0.00003911 -0.00006097 0.00000000 VJTIP 2 Mu2.0010 In4.002 In3.006 -0.42211360 0.00058914 0.00083646 0.00000049 VJTIP 2 Mu2.0011 In4.002 In3.006 -0.40447635 0.00008039 0.00001171 0.00000000 VJTIP 2 Mu2.0012 In4.002 In3.006 -0.36866616 -0.00001547 0.00002696 0.00000000 VJTIP 2 Mu2.0001 In4.002 In3.007 -0.77652259 0.00004630 0.00004490 0.00000000 VJTIP 2 Mu2.0002 In4.002 In3.007 -0.76249543 0.00001909 0.00002780 0.00000000 VJTIP 2 Mu2.0003 In4.002 In3.007 -0.72170482 0.00010258 0.00014062 0.00000001 VJTIP 2 Mu2.0004 In4.002 In3.007 -0.70549226 -0.00000924 -0.00003422 0.00000000 VJTIP 2 Mu2.0005 In4.002 In3.007 -0.67881080 0.00013450 0.00020243 0.00000003 VJTIP 2 Mu2.0006 In4.002 In3.007 -0.64588937 0.00002162 0.00002674 0.00000000 VJTIP 2 Mu2.0007 In4.002 In3.007 -0.51079048 -0.00006671 -0.00012132 0.00000001 VJTIP 2 Mu2.0008 In4.002 In3.007 -0.50131500 0.00000071 0.00002339 0.00000000 VJTIP 2 Mu2.0009 In4.002 In3.007 -0.45578909 0.00037334 0.00052074 0.00000019 VJTIP 2 Mu2.0010 In4.002 In3.007 -0.44647430 0.00165725 0.00231634 0.00000384 VJTIP 2 Mu2.0011 In4.002 In3.007 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Mu2.0012 In4.003 In3.004 -0.28073326 0.00039163 0.00046704 0.00000018 VJTIP 2 Mu2.0001 In4.003 In3.005 -0.75261680 -0.00002812 -0.00007858 0.00000000 VJTIP 2 Mu2.0002 In4.003 In3.005 -0.73858964 0.00003580 0.00005621 0.00000000 VJTIP 2 Mu2.0003 In4.003 In3.005 -0.69779903 -0.00005868 -0.00010931 0.00000001 VJTIP 2 Mu2.0004 In4.003 In3.005 -0.68158647 -0.00001197 -0.00005654 0.00000000 VJTIP 2 Mu2.0005 In4.003 In3.005 -0.65490501 -0.00000075 0.00010129 0.00000000 VJTIP 2 Mu2.0006 In4.003 In3.005 -0.62198358 -0.00003265 0.00003752 0.00000000 VJTIP 2 Mu2.0007 In4.003 In3.005 -0.48688469 0.00001982 0.00000078 0.00000000 VJTIP 2 Mu2.0008 In4.003 In3.005 -0.47740921 -0.00000897 -0.00005233 0.00000000 VJTIP 2 Mu2.0009 In4.003 In3.005 -0.43188331 0.00001385 0.00005061 0.00000000 VJTIP 2 Mu2.0010 In4.003 In3.005 -0.42256851 -0.00076430 -0.00106254 0.00000081 VJTIP 2 Mu2.0011 In4.003 In3.005 -0.40493126 -0.00006798 -0.00005617 0.00000000 VJTIP 2 Mu2.0012 In4.003 In3.005 -0.36912106 -0.00006579 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1 Mu1.0007 In2.006 In2.004 -0.45676514 -0.00013348 -0.00013045 0.00000002 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.45201338 -0.00008532 -0.00009521 0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.57679426 -0.00035696 -0.00030774 0.00000011 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.56760141 0.00020941 0.00022894 0.00000005 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.55622106 -0.00040843 -0.00043332 0.00000018 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.55168924 -0.00007457 -0.00006415 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.52296400 0.00003526 0.00002885 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.51640672 0.00001275 -0.00001031 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.50427330 0.00065310 0.00073247 0.00000048 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.49952154 0.00039289 0.00042314 0.00000017 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.37858936 -0.00070371 -0.00075948 0.00000053 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.36939650 0.00008166 0.00009822 0.00000001 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.35801615 0.00006882 0.00009281 0.00000001 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.35348433 0.00081152 0.00106990 0.00000087 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.32475909 0.00052962 0.00060837 0.00000032 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.31820181 -0.00022098 -0.00032727 0.00000007 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.30606839 0.00001927 0.00000204 0.00000000 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.30131663 -0.00007164 -0.00012829 0.00000001 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.39038143 0.00083634 0.00118144 0.00000099 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.38118857 0.00008162 0.00007340 0.00000001 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.36980823 -0.00006437 -0.00006905 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.36527641 -0.00147363 -0.00166653 0.00000246 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.33655117 -0.00104111 -0.00118072 0.00000123 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.32999389 0.00056698 0.00057818 0.00000033 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.31786047 0.00010476 0.00009499 0.00000001 VJTIM 1 Mu1.0008 In3.006 In3.004 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1 Mu1.0005 In3.007 In3.004 -0.36091186 -0.00007009 -0.00008507 0.00000001 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.35435458 0.00002338 0.00003276 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.34222116 0.00002002 0.00003756 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.33746939 0.00002531 0.00003258 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.50312992 0.00204601 0.00206278 0.00000422 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.49393707 -0.00023237 -0.00016926 0.00000004 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.48255672 -0.00004800 -0.00000735 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.47802490 -0.00170896 -0.00222888 0.00000381 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.44929966 -0.00163284 -0.00169234 0.00000276 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.44274238 0.00037171 0.00059152 0.00000022 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.43060896 -0.00009506 -0.00009192 0.00000001 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.42585720 0.00004555 0.00014970 0.00000001 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51492200 -0.00165286 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In4.002 -0.42432289 -0.00006403 -0.00008702 0.00000001 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.41218947 0.00000651 0.00001588 0.00000000 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.40743771 0.00003313 0.00004319 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.008 0.27588864 -0.00013338 0.00014170 -0.00000002 VJTIM 2 Mu2.0001 In2.002 In1.009 0.24932478 0.00005220 -0.00004514 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.009 0.27601630 -0.00026871 0.00028301 -0.00000008 VJTIM 2 Mu2.0003 In2.002 In1.009 0.29277862 -0.00005031 0.00008578 0.00000000 VJTIM 2 Mu2.0004 In2.002 In1.009 0.29519894 0.00031743 -0.00033972 -0.00000011 VJTIM 2 Mu2.0001 In2.002 In1.010 0.20172273 -0.00006481 0.00005175 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.010 0.22841425 -0.00005885 0.00006222 0.00000000 VJTIM 2 Mu2.0003 In2.002 In1.010 0.24517658 -0.00010276 0.00012490 -0.00000001 VJTIM 2 Mu2.0004 In2.002 In1.010 0.24759689 0.00015361 -0.00017285 -0.00000003 VJTIM 2 Mu2.0005 In2.002 In1.010 0.25468660 -0.00018682 0.00021291 -0.00000004 VJTIM 2 Mu2.0006 In2.002 In1.010 0.25828315 0.00002291 -0.00003479 0.00000000 VJTIM 2 Mu2.0007 In2.002 In1.010 0.27479240 0.00050189 -0.00050636 -0.00000025 VJTIM 2 Mu2.0008 In2.002 In1.010 0.29754015 0.00017771 -0.00017834 -0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.20405925 -0.00119895 -0.00100690 0.00000121 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.17736773 -0.00172845 -0.00155171 0.00000268 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.16060540 0.00001564 -0.00000205 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.15818509 -0.00017609 -0.00016863 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.15109538 -0.00009542 -0.00007026 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.14749883 0.00199515 0.00147631 0.00000295 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.13098958 -0.00036002 -0.00028423 0.00000010 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.10824183 -0.00266499 -0.00164823 0.00000439 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.10179360 0.00039348 0.00025070 0.00000010 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.08800406 0.00012950 0.00006204 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.08353947 -0.00044353 -0.00022079 0.00000010 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.07363982 0.00022917 0.00009495 0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.26119752 0.00012893 0.00014067 0.00000002 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.23450600 0.00087729 0.00094012 0.00000082 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.21774368 0.00007309 0.00025098 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.21532336 -0.00048055 -0.00036981 0.00000018 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.20823365 -0.00270565 -0.00278089 0.00000752 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.20463710 -0.00022942 -0.00022418 0.00000005 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.18812786 0.00300411 0.00262165 0.00000788 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.16538010 0.00136989 0.00116988 0.00000160 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.15893187 0.00043568 0.00004291 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.14514233 0.00087047 0.00074795 0.00000065 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.14067774 -0.00270862 -0.00217203 0.00000588 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.13077809 0.00617678 0.00431084 0.00002663 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.35069787 0.00032370 0.00027243 0.00000009 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.32400635 0.00037919 0.00045699 0.00000017 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.30724402 -0.00003687 -0.00001832 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.30482370 -0.00002624 0.00002336 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.29773400 0.00003634 0.00004763 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.29413745 0.00004810 0.00004099 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.27762820 -0.00007311 -0.00000437 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.25488045 0.00028785 0.00038629 0.00000011 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.24843222 0.00000960 -0.00003052 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.23464268 -0.00005058 -0.00005822 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.23017808 0.00019401 0.00021253 0.00000004 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.22027844 -0.00020717 -0.00024211 0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.37726172 0.00079753 0.00080096 0.00000064 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.35057021 0.00100809 0.00118491 0.00000119 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.33380788 0.00112132 0.00111670 0.00000125 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.33138756 0.00025266 0.00006476 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.32429785 -0.00216363 -0.00247004 0.00000534 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.32070130 -0.00081413 -0.00086450 0.00000070 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.30419206 0.00050349 0.00071839 0.00000036 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.28144430 0.00123667 0.00144165 0.00000178 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.27499608 -0.00479551 -0.00493880 0.00002368 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.26120653 0.00230919 0.00246121 0.00000568 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.25674194 -0.00345057 -0.00360761 0.00001245 VJTIM 2 Mu2.0012 In2.003 In1.009 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Mu2.0001 In2.004 In1.004 0.26761128 0.00013650 -0.00012463 -0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.004 0.29430280 0.00037304 -0.00042339 -0.00000016 VJTIM 2 Mu2.0001 In2.004 In1.005 0.25091649 0.00011552 -0.00013394 -0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.005 0.27760800 0.00019770 -0.00021978 -0.00000004 VJTIM 2 Mu2.0003 In2.004 In1.005 0.29437033 0.00024274 -0.00024663 -0.00000006 VJTIM 2 Mu2.0004 In2.004 In1.005 0.29679065 0.00042467 -0.00037862 -0.00000016 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31564254 0.00147936 0.00151831 0.00000225 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.28895102 0.00103003 0.00113473 0.00000117 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.27218869 0.00014649 0.00017552 0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.26976838 0.00041727 0.00048298 0.00000020 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.26267867 -0.00005008 -0.00003962 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.25908212 0.00186619 0.00184004 0.00000343 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.24257287 0.00097242 0.00101539 0.00000099 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.21982512 -0.00210662 -0.00207381 0.00000437 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.21337689 -0.00067836 -0.00066256 0.00000045 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.19958735 0.00031181 0.00027904 0.00000009 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.19512276 -0.00058410 -0.00055014 0.00000032 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.18522311 -0.00040086 -0.00038794 0.00000016 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37278081 -0.00098640 -0.00104945 0.00000104 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.34608929 -0.00083775 -0.00094988 0.00000080 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.32932697 -0.00023005 -0.00037986 0.00000009 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.32690665 -0.00013208 -0.00031011 0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.31981694 0.00152737 0.00184103 0.00000281 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.31622039 -0.00013686 -0.00018459 0.00000003 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.29971115 -0.00393205 -0.00431854 0.00001698 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.27696339 0.00104098 0.00113390 0.00000118 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.27051517 -0.00105553 -0.00155127 0.00000164 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.25672562 0.00098075 0.00121902 0.00000120 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.25226103 -0.00265674 -0.00298942 0.00000794 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.24236138 0.00552448 0.00553765 0.00003059 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46228116 -0.00028295 -0.00028054 0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.43558964 -0.00034499 -0.00036397 0.00000013 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.41882731 -0.00005105 -0.00006791 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.41640699 -0.00016946 -0.00020136 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.40931729 -0.00006551 -0.00005889 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.40572074 -0.00032888 -0.00029490 0.00000010 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.38921149 -0.00024268 -0.00029897 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.36646374 0.00020596 0.00026385 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.36001551 0.00039846 0.00046093 0.00000018 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.34622597 -0.00013237 -0.00015115 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.34176137 0.00022836 0.00027446 0.00000006 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.33186173 -0.00004017 -0.00003787 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48884501 -0.00014962 -0.00016087 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.46215350 -0.00044593 -0.00051408 0.00000023 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.44539117 -0.00058845 -0.00060145 0.00000035 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.44297085 -0.00045134 -0.00042102 0.00000019 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43588115 0.00148846 0.00166746 0.00000248 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.43228459 -0.00048446 -0.00050935 0.00000025 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.41577535 -0.00135904 -0.00170061 0.00000231 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.39302760 0.00109026 0.00129688 0.00000141 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.38657937 -0.00294912 -0.00301258 0.00000888 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.37278983 0.00190302 0.00205648 0.00000391 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.36832523 -0.00273635 -0.00304940 0.00000834 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.35842558 0.00370451 0.00461968 0.00001711 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53644706 -0.00009894 -0.00006664 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.50975554 0.00016430 0.00017977 0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.49299322 -0.00046309 -0.00026100 0.00000012 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.49057290 -0.00055194 -0.00024721 0.00000014 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.48348319 0.00021451 0.00000305 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.47988664 -0.00002420 -0.00006994 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.46337739 0.00037865 0.00010719 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.44062964 -0.00022973 -0.00019964 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.43418141 -0.00204953 -0.00112433 0.00000230 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.42039187 0.00063963 0.00034743 0.00000022 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.41592728 -0.00032768 0.00009839 -0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.40602763 -0.00362572 -0.00325424 0.00001180 VJTIM 2 Mu2.0001 In2.005 In1.004 0.22010312 -0.00026485 0.00017009 -0.00000005 VJTIM 2 Mu2.0002 In2.005 In1.004 0.24679464 -0.00047906 0.00049811 -0.00000024 VJTIM 2 Mu2.0003 In2.005 In1.004 0.26355697 -0.00018079 0.00016593 -0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.004 0.26597728 -0.00039584 0.00036761 -0.00000015 VJTIM 2 Mu2.0005 In2.005 In1.004 0.27306699 0.00011921 -0.00011763 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.004 0.27666354 0.00022457 -0.00017200 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.004 0.29317279 -0.00089455 0.00092577 -0.00000083 VJTIM 2 Mu2.0001 In2.005 In1.005 0.20340833 -0.00027191 0.00024945 -0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.005 0.23009985 -0.00035177 0.00037114 -0.00000013 VJTIM 2 Mu2.0003 In2.005 In1.005 0.24686217 -0.00030797 0.00024009 -0.00000007 VJTIM 2 Mu2.0004 In2.005 In1.005 0.24928249 -0.00035081 0.00017996 -0.00000006 VJTIM 2 Mu2.0005 In2.005 In1.005 0.25637220 0.00109633 -0.00113081 -0.00000124 VJTIM 2 Mu2.0006 In2.005 In1.005 0.25996875 -0.00004767 0.00001879 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.005 0.27647799 -0.00177066 0.00189648 -0.00000336 VJTIM 2 Mu2.0008 In2.005 In1.005 0.29922575 -0.00011828 0.00014674 -0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36315070 -0.00242507 -0.00248489 0.00000603 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.33645918 -0.00211833 -0.00241852 0.00000512 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.31969685 -0.00017491 -0.00021001 0.00000004 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.31727653 -0.00070368 -0.00079216 0.00000056 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.31018683 -0.00019406 -0.00021931 0.00000004 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.30659028 0.00132813 0.00132444 0.00000176 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.29008103 -0.00156206 -0.00161972 0.00000253 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.26733328 -0.00065794 -0.00069277 0.00000046 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.26088505 0.00096400 0.00103492 0.00000100 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.24709551 -0.00012781 -0.00013576 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.24263091 0.00013265 0.00013908 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.23273127 0.00055308 0.00054374 0.00000030 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42028897 0.00150354 0.00152564 0.00000229 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.39359745 0.00148331 0.00173807 0.00000258 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.37683512 0.00020572 0.00059118 0.00000012 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.37441481 -0.00015021 0.00004430 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.36732510 -0.00344146 -0.00425649 0.00001465 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.36372855 -0.00027024 -0.00034124 0.00000009 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.34721930 0.00675158 0.00727015 0.00004909 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.32447155 0.00039398 0.00045815 0.00000018 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.31802332 0.00049491 0.00031863 0.00000016 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.30423378 0.00040825 0.00051122 0.00000021 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.29976919 0.00017974 0.00004358 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.28986954 0.00299541 0.00312993 0.00000938 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.50978931 0.00020202 0.00022178 0.00000004 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.48309779 0.00005156 0.00014137 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.46633547 0.00011221 0.00011400 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.46391515 0.00026237 0.00029539 0.00000008 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.45682544 0.00008852 0.00014260 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.45322889 -0.00036014 -0.00031319 0.00000011 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.43671965 0.00044048 0.00041587 0.00000018 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.41397189 0.00005438 0.00006461 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.40752367 -0.00039632 -0.00044731 0.00000018 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.39373412 0.00003867 0.00004148 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.38926953 -0.00010416 -0.00011166 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.37936988 -0.00036408 -0.00040565 0.00000015 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53635317 0.00026757 0.00030832 0.00000008 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.50966165 0.00125180 0.00143507 0.00000180 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.49289933 0.00150136 0.00138027 0.00000207 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.49047901 0.00062865 0.00039495 0.00000025 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.48338930 -0.00336671 -0.00376836 0.00001269 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.47979275 -0.00036091 -0.00039831 0.00000014 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.46328351 0.00280911 0.00348144 0.00000978 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.44053575 0.00039974 0.00049237 0.00000020 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43408752 -0.00107493 -0.00097012 0.00000104 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.42029798 0.00062201 0.00066975 0.00000042 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.41583339 -0.00045441 -0.00047816 0.00000022 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.40593374 0.00199962 0.00241426 0.00000483 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58395522 0.00009818 0.00010480 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.55726370 -0.00014313 -0.00018051 0.00000003 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.54050137 0.00084387 0.00024631 0.00000021 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.53808106 0.00062253 0.00006695 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.53099135 0.00049594 0.00097159 0.00000048 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.52739480 0.00009833 0.00010162 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.51088555 -0.00079717 -0.00023604 0.00000019 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.48813780 -0.00009484 -0.00007022 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.48168957 0.00006932 0.00070749 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.46790003 -0.00007205 -0.00015959 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.46343543 -0.00000139 0.00027584 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.45353579 -0.00128786 -0.00091604 0.00000118 VJTIM 2 Mu2.0001 In2.006 In1.004 0.18749202 -0.00013453 0.00011438 -0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.004 0.21418353 0.00004002 -0.00003780 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.23094586 -0.00006877 0.00004768 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.004 0.23336618 -0.00038104 0.00033008 -0.00000013 VJTIM 2 Mu2.0005 In2.006 In1.004 0.24045588 -0.00002335 0.00003150 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.004 0.24405244 -0.00010245 0.00009995 -0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.004 0.26056168 -0.00117709 0.00119086 -0.00000140 VJTIM 2 Mu2.0008 In2.006 In1.004 0.28330943 -0.00005231 0.00005438 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.004 0.28975766 -0.00109286 0.00116019 -0.00000127 VJTIM 2 Mu2.0001 In2.006 In1.005 0.17079722 -0.00015048 0.00010432 -0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.005 0.19748874 -0.00004979 0.00003250 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.21425107 -0.00015920 0.00014917 -0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.005 0.21667139 -0.00026895 0.00025205 -0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.005 0.22376109 -0.00006362 0.00006053 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.005 0.22735764 0.00005673 -0.00005344 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.005 0.24386689 -0.00033012 0.00031186 -0.00000010 VJTIM 2 Mu2.0008 In2.006 In1.005 0.26661464 0.00006974 -0.00006748 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.27306287 0.00097765 -0.00101056 -0.00000099 VJTIM 2 Mu2.0010 In2.006 In1.005 0.28685241 -0.00012950 0.00013432 -0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.005 0.29131701 0.00029301 -0.00031004 -0.00000009 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.39576180 -0.00012957 -0.00015231 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.36907028 0.00010961 0.00013901 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.35230796 0.00010332 0.00013455 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.34988764 -0.00025747 -0.00027020 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.34279793 -0.00006040 -0.00009687 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.33920138 -0.00021796 -0.00024575 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.32269214 -0.00272852 -0.00295160 0.00000805 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.29994438 -0.00009299 -0.00011335 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.29349615 -0.00226104 -0.00252636 0.00000571 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.27970661 0.00028218 0.00031085 0.00000009 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.27524202 -0.00066794 -0.00071115 0.00000048 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.26534237 -0.00082974 -0.00091355 0.00000076 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.45290008 0.00168198 0.00164690 0.00000277 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.42620856 0.00021431 0.00019205 0.00000004 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.40944623 0.00044516 0.00046023 0.00000020 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.40702591 0.00078026 0.00083127 0.00000065 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.39993621 0.00007475 0.00014873 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.39633966 -0.00000650 -0.00001747 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.37983041 0.00094460 0.00104486 0.00000099 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.35708266 -0.00015127 -0.00016686 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.35063443 -0.00190773 -0.00215502 0.00000411 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.33684489 0.00029452 0.00032531 0.00000010 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.33238029 -0.00062625 -0.00070409 0.00000044 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.32248065 -0.00102966 -0.00115312 0.00000119 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.54240042 0.00008219 0.00007729 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.51570890 -0.00002291 -0.00002661 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.49894657 0.00012118 0.00007710 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.49652626 0.00041727 0.00034415 0.00000014 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.48943655 -0.00008010 -0.00004463 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.48584000 0.00009324 0.00010126 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.46933075 0.00073582 0.00084868 0.00000062 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.44658300 0.00003553 0.00004147 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.44013477 0.00094426 0.00107154 0.00000101 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.42634523 -0.00013256 -0.00014518 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.42188064 0.00025727 0.00028936 0.00000007 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.41198099 0.00026522 0.00029741 0.00000008 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.56896428 -0.00006620 -0.00003011 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.54227276 -0.00008361 -0.00010207 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.52551043 -0.00011234 -0.00008179 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.52309011 -0.00004723 -0.00000596 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.51600041 0.00025969 0.00027540 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.51240386 -0.00006564 -0.00004764 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.49589461 -0.00014040 -0.00020934 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.47314686 0.00002015 0.00002463 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.46669863 -0.00000770 0.00001078 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.45290909 0.00000671 -0.00000235 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.44844449 -0.00003370 -0.00003288 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.43854485 -0.00007878 -0.00007621 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.61656632 0.00047025 0.00038862 0.00000018 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.58987480 0.00007354 0.00006721 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.57311248 0.00007236 0.00013600 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.57069216 0.00018842 0.00025718 0.00000005 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.56360245 -0.00007471 -0.00011947 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.56000590 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VJTIM 2 Mu2.0011 In4.003 In3.006 -0.41461063 -0.00555730 -0.00586204 0.00003258 VJTIM 2 Mu2.0012 In4.003 In3.006 -0.40471098 0.00955192 0.01031731 0.00009855 VJTIM 2 Mu2.0001 In4.003 In3.007 -0.55949111 -0.00006176 -0.00005621 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.007 -0.53279959 0.00079944 0.00069659 0.00000056 VJTIM 2 Mu2.0003 In4.003 In3.007 -0.51603726 0.00001050 0.00002782 0.00000000 VJTIM 2 Mu2.0004 In4.003 In3.007 -0.51361694 0.00015422 0.00013628 0.00000002 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.50652724 0.00030173 0.00026539 0.00000008 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.50293068 -0.00409456 -0.00478387 0.00001959 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.48642144 0.00009684 0.00012648 0.00000001 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.46367369 0.00342798 0.00374971 0.00001285 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.45722546 -0.00034314 -0.00035100 0.00000012 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.44343592 -0.00025728 -0.00029470 0.00000008 VJTIM 2 Mu2.0011 In4.003 In3.007 -0.43897132 0.00065936 0.00076280 0.00000050 VJTIM 2 Mu2.0012 In4.003 In3.007 -0.42907167 -0.00043586 -0.00049596 0.00000022 VJTIM 3 Mu3.0001 In3.004 In1.004 0.22032872 0.00009104 -0.00008721 -0.00000001 VJTIM 3 Mu3.0001 In3.004 In1.005 0.20363393 -0.00001930 0.00002173 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.006 -0.36292510 -0.00001525 -0.00000382 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.006 -0.24616058 -0.00007976 -0.00001639 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.006 -0.19222744 0.00002257 0.00002693 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.006 -0.18901679 -0.00020802 -0.00019929 0.00000004 VJTIM 3 Mu3.0005 In3.004 In1.006 -0.18640474 -0.00017620 -0.00018783 0.00000003 VJTIM 3 Mu3.0006 In3.004 In1.006 -0.17405870 0.00014771 0.00012453 0.00000002 VJTIM 3 Mu3.0007 In3.004 In1.006 -0.17222316 0.00040123 0.00031096 0.00000012 VJTIM 3 Mu3.0008 In3.004 In1.006 -0.15602069 0.00001519 0.00001654 0.00000000 VJTIM 3 Mu3.0009 In3.004 In1.006 -0.13283637 0.00038998 0.00031140 0.00000012 VJTIM 3 Mu3.0010 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0.00000000 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.18756365 0.00185820 0.00170008 0.00000316 VJTIM 3 Mu3.0011 In3.004 In1.007 -0.17825626 -0.00090286 -0.00080270 0.00000072 VJTIM 3 Mu3.0012 In3.004 In1.007 -0.17618705 -0.00000165 0.00001326 0.00000000 VJTIM 3 Mu3.0013 In3.004 In1.007 -0.16431936 0.00147204 0.00124047 0.00000183 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.50956372 -0.00002388 -0.00002729 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.39279920 0.00000297 -0.00002139 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.33886606 -0.00000006 -0.00000116 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.008 -0.33565541 0.00001205 0.00002148 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.008 -0.33304336 0.00012665 0.00013336 0.00000002 VJTIM 3 Mu3.0006 In3.004 In1.008 -0.32069731 0.00004100 0.00005226 0.00000000 VJTIM 3 Mu3.0007 In3.004 In1.008 -0.31886177 0.00000865 -0.00000951 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.008 -0.30265931 -0.00010049 -0.00011226 0.00000001 VJTIM 3 Mu3.0009 In3.004 In1.008 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Mu3.0009 In3.004 In1.009 -0.30603884 0.00023325 0.00033364 0.00000008 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.30362785 0.00033899 0.00048467 0.00000016 VJTIM 3 Mu3.0011 In3.004 In1.009 -0.29432047 -0.00000673 0.00001015 0.00000000 VJTIM 3 Mu3.0012 In3.004 In1.009 -0.29225125 -0.00008705 -0.00010151 0.00000001 VJTIM 3 Mu3.0013 In3.004 In1.009 -0.28038356 0.00037918 0.00046032 0.00000017 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.58372962 0.00001432 0.00001458 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.010 -0.46696510 0.00006858 0.00006704 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.010 -0.41303196 -0.00053143 -0.00043532 0.00000023 VJTIM 3 Mu3.0004 In3.004 In1.010 -0.40982131 -0.00022239 -0.00026167 0.00000006 VJTIM 3 Mu3.0005 In3.004 In1.010 -0.40720926 -0.00000907 -0.00001981 0.00000000 VJTIM 3 Mu3.0006 In3.004 In1.010 -0.39486322 -0.00008905 -0.00004784 0.00000000 VJTIM 3 Mu3.0007 In3.004 In1.010 -0.39302768 0.00074743 0.00079082 0.00000059 VJTIM 3 Mu3.0008 In3.004 In1.010 -0.37682521 0.00108051 0.00098502 0.00000106 VJTIM 3 Mu3.0009 In3.004 In1.010 -0.35364089 0.00012937 0.00023681 0.00000003 VJTIM 3 Mu3.0010 In3.004 In1.010 -0.35122990 -0.00088999 -0.00089451 0.00000080 VJTIM 3 Mu3.0011 In3.004 In1.010 -0.34192251 -0.00022441 -0.00026245 0.00000006 VJTIM 3 Mu3.0012 In3.004 In1.010 -0.33985330 -0.00009858 -0.00011608 0.00000001 VJTIM 3 Mu3.0013 In3.004 In1.010 -0.32798560 0.00043668 0.00056963 0.00000025 VJTIM 3 Mu3.0001 In3.005 In1.004 0.13194092 -0.00002196 0.00001753 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.004 0.24870544 0.00012699 -0.00010917 -0.00000001 VJTIM 3 Mu3.0001 In3.005 In1.005 0.11524612 0.00000135 -0.00000490 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.005 0.23201064 0.00009585 -0.00007758 -0.00000001 VJTIM 3 Mu3.0003 In3.005 In1.005 0.28594379 0.00005521 -0.00006668 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.005 0.28915443 -0.00006378 0.00007509 0.00000000 VJTIM 3 Mu3.0005 In3.005 In1.005 0.29176649 -0.00008512 0.00009505 -0.00000001 VJTIM 3 Mu3.0001 In3.005 In1.006 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0.00000007 VJTIM 3 Mu3.0013 In3.005 In1.009 -0.36877136 -0.00042339 -0.00059514 0.00000025 VJTIM 3 Mu3.0001 In3.005 In1.010 -0.67211742 0.00010459 0.00013624 0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.010 -0.55535290 0.00002317 0.00000474 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.010 -0.50141976 0.00028578 0.00028547 0.00000008 VJTIM 3 Mu3.0004 In3.005 In1.010 -0.49820911 0.00021520 0.00026813 0.00000006 VJTIM 3 Mu3.0005 In3.005 In1.010 -0.49559706 -0.00003995 -0.00000808 0.00000000 VJTIM 3 Mu3.0006 In3.005 In1.010 -0.48325102 -0.00023026 -0.00020276 0.00000005 VJTIM 3 Mu3.0007 In3.005 In1.010 -0.48141548 -0.00131400 -0.00136770 0.00000180 VJTIM 3 Mu3.0008 In3.005 In1.010 -0.46521302 -0.00156268 -0.00135528 0.00000212 VJTIM 3 Mu3.0009 In3.005 In1.010 -0.44202869 -0.00206811 -0.00159882 0.00000331 VJTIM 3 Mu3.0010 In3.005 In1.010 -0.43961770 0.00124201 0.00100204 0.00000124 VJTIM 3 Mu3.0011 In3.005 In1.010 -0.43031031 0.00035038 0.00042053 0.00000015 VJTIM 3 Mu3.0012 In3.005 In1.010 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0.00000000 VJTIM 3 Mu3.0013 In3.006 In1.006 -0.20736096 0.00151405 0.00143656 0.00000218 VJTIM 3 Mu3.0001 In3.006 In1.007 -0.52024325 -0.00020472 -0.00013129 0.00000003 VJTIM 3 Mu3.0002 In3.006 In1.007 -0.40347873 0.00006461 0.00006025 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.007 -0.34954559 0.00010312 0.00009783 0.00000001 VJTIM 3 Mu3.0004 In3.006 In1.007 -0.34633494 0.00025699 0.00028116 0.00000007 VJTIM 3 Mu3.0005 In3.006 In1.007 -0.34372289 0.00001542 0.00007608 0.00000000 VJTIM 3 Mu3.0006 In3.006 In1.007 -0.33137685 0.00040410 0.00039939 0.00000016 VJTIM 3 Mu3.0007 In3.006 In1.007 -0.32954130 0.00015048 0.00011875 0.00000002 VJTIM 3 Mu3.0008 In3.006 In1.007 -0.31333884 -0.00074919 -0.00083937 0.00000063 VJTIM 3 Mu3.0009 In3.006 In1.007 -0.29015452 -0.00163993 -0.00190291 0.00000312 VJTIM 3 Mu3.0010 In3.006 In1.007 -0.28774353 0.00053329 0.00048189 0.00000026 VJTIM 3 Mu3.0011 In3.006 In1.007 -0.27843614 -0.00035829 -0.00038695 0.00000014 VJTIM 3 Mu3.0012 In3.006 In1.007 -0.27636693 0.00095892 0.00090222 0.00000087 VJTIM 3 Mu3.0013 In3.006 In1.007 -0.26449923 -0.00274787 -0.00285360 0.00000784 VJTIM 3 Mu3.0001 In3.006 In1.008 -0.60974359 0.00000281 -0.00000603 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.008 -0.49297908 0.00000695 -0.00000932 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.008 -0.43904593 0.00013500 0.00013744 0.00000002 VJTIM 3 Mu3.0004 In3.006 In1.008 -0.43583528 -0.00030703 -0.00026523 0.00000008 VJTIM 3 Mu3.0005 In3.006 In1.008 -0.43322323 -0.00013485 -0.00013021 0.00000002 VJTIM 3 Mu3.0006 In3.006 In1.008 -0.42087719 0.00056408 0.00056190 0.00000032 VJTIM 3 Mu3.0007 In3.006 In1.008 -0.41904165 0.00010988 0.00011167 0.00000001 VJTIM 3 Mu3.0008 In3.006 In1.008 -0.40283919 -0.00049450 -0.00056846 0.00000028 VJTIM 3 Mu3.0009 In3.006 In1.008 -0.37965486 0.00009225 0.00012779 0.00000001 VJTIM 3 Mu3.0010 In3.006 In1.008 -0.37724387 -0.00056050 -0.00071037 0.00000040 VJTIM 3 Mu3.0011 In3.006 In1.008 -0.36793648 0.00015633 0.00017134 0.00000003 VJTIM 3 Mu3.0012 In3.006 In1.008 -0.36586727 0.00001351 0.00000858 0.00000000 VJTIM 3 Mu3.0013 In3.006 In1.008 -0.35399958 -0.00023603 -0.00028928 0.00000007 VJTIM 3 Mu3.0001 In3.006 In1.009 -0.63630745 0.00004345 -0.00000957 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.009 -0.51954293 0.00006151 0.00005374 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.009 -0.46560979 -0.00014941 -0.00013570 0.00000002 VJTIM 3 Mu3.0004 In3.006 In1.009 -0.46239914 -0.00014398 -0.00011174 0.00000002 VJTIM 3 Mu3.0005 In3.006 In1.009 -0.45978709 -0.00014882 -0.00010478 0.00000002 VJTIM 3 Mu3.0006 In3.006 In1.009 -0.44744105 0.00001653 -0.00004086 0.00000000 VJTIM 3 Mu3.0007 In3.006 In1.009 -0.44560551 0.00034092 0.00032378 0.00000011 VJTIM 3 Mu3.0008 In3.006 In1.009 -0.42940304 0.00094318 0.00060717 0.00000057 VJTIM 3 Mu3.0009 In3.006 In1.009 -0.40621872 0.00186613 0.00110328 0.00000206 VJTIM 3 Mu3.0010 In3.006 In1.009 -0.40380773 -0.00061833 -0.00032656 0.00000020 VJTIM 3 Mu3.0011 In3.006 In1.009 -0.39450034 -0.00003714 -0.00002939 0.00000000 VJTIM 3 Mu3.0012 In3.006 In1.009 -0.39243113 -0.00102019 -0.00081796 0.00000083 VJTIM 3 Mu3.0013 In3.006 In1.009 -0.38056343 0.00092516 0.00018814 0.00000017 VJTIM 3 Mu3.0001 In3.006 In1.010 -0.68390950 0.00002300 -0.00006271 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.010 -0.56714498 0.00013331 0.00008656 0.00000001 VJTIM 3 Mu3.0003 In3.006 In1.010 -0.51321184 -0.00025291 -0.00020605 0.00000005 VJTIM 3 Mu3.0004 In3.006 In1.010 -0.51000119 0.00007053 0.00003219 0.00000000 VJTIM 3 Mu3.0005 In3.006 In1.010 -0.50738914 -0.00007703 -0.00012395 0.00000001 VJTIM 3 Mu3.0006 In3.006 In1.010 -0.49504309 0.00005503 0.00001119 0.00000000 VJTIM 3 Mu3.0007 In3.006 In1.010 -0.49320755 0.00059545 0.00060240 0.00000036 VJTIM 3 Mu3.0008 In3.006 In1.010 -0.47700509 0.00146397 0.00091111 0.00000133 VJTIM 3 Mu3.0009 In3.006 In1.010 -0.45382076 0.00269050 0.00165066 0.00000444 VJTIM 3 Mu3.0010 In3.006 In1.010 -0.45140978 -0.00177741 -0.00121351 0.00000216 VJTIM 3 Mu3.0011 In3.006 In1.010 -0.44210239 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In1.005 0.25300167 -0.00042650 0.00042950 -0.00000018 VJTIM 3 Mu3.0005 In3.007 In1.005 0.25561372 -0.00017797 0.00023903 -0.00000004 VJTIM 3 Mu3.0006 In3.007 In1.005 0.26795976 0.00090557 -0.00098015 -0.00000089 VJTIM 3 Mu3.0007 In3.007 In1.005 0.26979530 0.00027403 -0.00033022 -0.00000009 VJTIM 3 Mu3.0008 In3.007 In1.005 0.28599776 -0.00065973 0.00054901 -0.00000036 VJTIM 3 Mu3.0001 In3.007 In1.006 -0.48746567 -0.00014952 -0.00012844 0.00000002 VJTIM 3 Mu3.0002 In3.007 In1.006 -0.37070115 -0.00001979 0.00002273 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.006 -0.31676801 -0.00001492 0.00001366 0.00000000 VJTIM 3 Mu3.0004 In3.007 In1.006 -0.31355736 -0.00001605 -0.00012788 0.00000000 VJTIM 3 Mu3.0005 In3.007 In1.006 -0.31094531 -0.00017553 -0.00021696 0.00000004 VJTIM 3 Mu3.0006 In3.007 In1.006 -0.29859926 0.00028419 0.00028950 0.00000008 VJTIM 3 Mu3.0007 In3.007 In1.006 -0.29676372 0.00075042 0.00078889 0.00000059 VJTIM 3 Mu3.0008 In3.007 In1.006 -0.28056126 0.00028891 0.00031130 0.00000009 VJTIM 3 Mu3.0009 In3.007 In1.006 -0.25737694 0.00082194 0.00094434 0.00000078 VJTIM 3 Mu3.0010 In3.007 In1.006 -0.25496595 0.00060904 0.00067430 0.00000041 VJTIM 3 Mu3.0011 In3.007 In1.006 -0.24565856 -0.00203149 -0.00218801 0.00000444 VJTIM 3 Mu3.0012 In3.007 In1.006 -0.24358935 -0.00002589 -0.00003886 0.00000000 VJTIM 3 Mu3.0013 In3.007 In1.006 -0.23172165 -0.00225344 -0.00239042 0.00000539 VJTIM 3 Mu3.0001 In3.007 In1.007 -0.54460394 -0.00007678 -0.00005867 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.007 -0.42783942 0.00007388 0.00004097 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.007 -0.37390628 -0.00003830 -0.00035078 0.00000001 VJTIM 3 Mu3.0004 In3.007 In1.007 -0.37069563 0.00245954 0.00282018 0.00000694 VJTIM 3 Mu3.0005 In3.007 In1.007 -0.36808358 0.00197349 0.00235747 0.00000465 VJTIM 3 Mu3.0006 In3.007 In1.007 -0.35573754 -0.00456664 -0.00526364 0.00002404 VJTIM 3 Mu3.0007 In3.007 In1.007 -0.35390200 -0.00067611 -0.00089646 0.00000061 VJTIM 3 Mu3.0008 In3.007 In1.007 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Mu3.0008 In3.007 In1.008 -0.42719988 -0.00024892 -0.00028803 0.00000007 VJTIM 3 Mu3.0009 In3.007 In1.008 -0.40401555 -0.00057582 -0.00065893 0.00000038 VJTIM 3 Mu3.0010 In3.007 In1.008 -0.40160456 -0.00032801 -0.00041593 0.00000014 VJTIM 3 Mu3.0011 In3.007 In1.008 -0.39229718 0.00091497 0.00107102 0.00000098 VJTIM 3 Mu3.0012 In3.007 In1.008 -0.39022796 0.00003828 0.00004272 0.00000000 VJTIM 3 Mu3.0013 In3.007 In1.008 -0.37836027 0.00071150 0.00087436 0.00000062 VJTIM 3 Mu3.0001 In3.007 In1.009 -0.66066814 -0.00002169 -0.00001922 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.009 -0.54390362 0.00004167 0.00003849 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.009 -0.48997048 -0.00097476 -0.00086146 0.00000084 VJTIM 3 Mu3.0004 In3.007 In1.009 -0.48675983 0.00080448 0.00104356 0.00000084 VJTIM 3 Mu3.0005 In3.007 In1.009 -0.48414778 0.00094241 0.00119140 0.00000112 VJTIM 3 Mu3.0006 In3.007 In1.009 -0.47180174 -0.00244753 -0.00295113 0.00000722 VJTIM 3 Mu3.0007 In3.007 In1.009 -0.46996620 0.00043946 0.00045931 0.00000020 VJTIM 3 Mu3.0008 In3.007 In1.009 -0.45376374 0.00319331 0.00353301 0.00001128 VJTIM 3 Mu3.0009 In3.007 In1.009 -0.43057941 0.00046833 0.00070405 0.00000033 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.42816842 0.00135010 0.00188120 0.00000254 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.41886103 0.00000946 0.00003464 0.00000000 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.41679182 -0.00017034 -0.00021186 0.00000004 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.40492413 0.00095812 0.00123303 0.00000118 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.70827019 0.00002537 0.00001544 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.59150567 0.00019907 0.00010953 0.00000002 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.53757253 -0.00134054 -0.00086715 0.00000116 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.53436188 -0.00056866 -0.00061664 0.00000035 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.53174983 -0.00001017 -0.00001589 0.00000000 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.51940378 -0.00000698 0.00010004 0.00000000 VJTIM 3 Mu3.0007 In3.007 In1.010 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Mu3.0007 In4.002 In2.002 0.29992033 -0.00046295 0.00055981 -0.00000026 VJTIM 3 Mu3.0001 In4.002 In2.003 -0.51736812 -0.00036571 -0.00036857 0.00000013 VJTIM 3 Mu3.0002 In4.002 In2.003 -0.40060360 -0.00041701 -0.00044341 0.00000018 VJTIM 3 Mu3.0003 In4.002 In2.003 -0.34667045 -0.00019719 -0.00021415 0.00000004 VJTIM 3 Mu3.0004 In4.002 In2.003 -0.34345981 0.00160895 0.00179470 0.00000289 VJTIM 3 Mu3.0005 In4.002 In2.003 -0.34084775 -0.00040130 -0.00060205 0.00000024 VJTIM 3 Mu3.0006 In4.002 In2.003 -0.32850171 -0.00159139 -0.00171564 0.00000273 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.32666617 0.00329714 0.00349528 0.00001152 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.31046371 0.00093369 0.00104071 0.00000097 VJTIM 3 Mu3.0009 In4.002 In2.003 -0.28727938 0.00071038 0.00084112 0.00000060 VJTIM 3 Mu3.0010 In4.002 In2.003 -0.28486839 0.00179779 0.00194766 0.00000350 VJTIM 3 Mu3.0011 In4.002 In2.003 -0.27556101 -0.00248394 -0.00257686 0.00000640 VJTIM 3 Mu3.0012 In4.002 In2.003 -0.27349179 -0.00006145 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In2.004 -0.38507508 0.00013465 0.00015724 0.00000002 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.37320739 -0.00033872 -0.00041280 0.00000014 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.67645956 0.00011959 0.00010506 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.55969505 -0.00041813 -0.00050585 0.00000021 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.50576190 -0.00024872 -0.00026780 0.00000007 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.50255125 0.00057192 0.00078596 0.00000045 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.49993920 -0.00152945 -0.00176703 0.00000270 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.48759316 -0.00067857 -0.00073078 0.00000050 VJTIM 3 Mu3.0007 In4.002 In2.005 -0.48575762 0.00202887 0.00217558 0.00000441 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.46955516 0.00088299 0.00093464 0.00000083 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.44637083 0.00039571 0.00047282 0.00000019 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.44395984 -0.00102539 -0.00115938 0.00000119 VJTIM 3 Mu3.0011 In4.002 In2.005 -0.43465245 0.00053245 0.00076095 0.00000041 VJTIM 3 Mu3.0012 In4.002 In2.005 -0.43258324 -0.00017450 -0.00020134 0.00000004 VJTIM 3 Mu3.0013 In4.002 In2.005 -0.42071555 0.00072902 0.00088424 0.00000064 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.70907067 -0.00002382 -0.00002576 0.00000000 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.59230615 0.00008766 0.00006427 0.00000001 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.53837301 0.00056020 0.00057467 0.00000032 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.53516236 0.00043380 0.00046508 0.00000020 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.53255031 0.00007276 0.00006371 0.00000000 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.52020426 0.00041950 0.00040708 0.00000017 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.51836872 -0.00199591 -0.00206915 0.00000413 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.50216626 -0.00240143 -0.00255451 0.00000613 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.47898194 -0.00116066 -0.00140339 0.00000163 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.47657095 0.00139650 0.00154686 0.00000216 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.46726356 -0.00010686 -0.00012926 0.00000001 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.46519435 0.00042426 0.00048106 0.00000020 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.45332665 -0.00089328 -0.00107168 0.00000096 VJTIM 3 Mu3.0001 In4.003 In2.002 0.09697141 -0.00000495 0.00000235 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.002 0.21373592 0.00004357 -0.00004247 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.002 0.26766907 0.00003679 -0.00003666 0.00000000 VJTIM 3 Mu3.0004 In4.003 In2.002 0.27087971 -0.00025354 0.00026368 -0.00000007 VJTIM 3 Mu3.0005 In4.003 In2.002 0.27349177 0.00052057 -0.00056667 -0.00000029 VJTIM 3 Mu3.0006 In4.003 In2.002 0.28583781 0.00012433 -0.00015995 -0.00000002 VJTIM 3 Mu3.0007 In4.003 In2.002 0.28767335 -0.00034083 0.00043771 -0.00000015 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.52961510 -0.00024832 -0.00022317 0.00000006 VJTIM 3 Mu3.0002 In4.003 In2.003 -0.41285058 -0.00038596 -0.00035459 0.00000014 VJTIM 3 Mu3.0003 In4.003 In2.003 -0.35891743 -0.00015246 -0.00016831 0.00000003 VJTIM 3 Mu3.0004 In4.003 In2.003 -0.35570679 0.00160044 0.00199958 0.00000320 VJTIM 3 Mu3.0005 In4.003 In2.003 -0.35309473 -0.00122115 -0.00174529 0.00000213 VJTIM 3 Mu3.0006 In4.003 In2.003 -0.34074869 -0.00137920 -0.00151395 0.00000209 VJTIM 3 Mu3.0007 In4.003 In2.003 -0.33891315 0.00363810 0.00381141 0.00001387 VJTIM 3 Mu3.0008 In4.003 In2.003 -0.32271069 0.00057567 0.00064788 0.00000037 VJTIM 3 Mu3.0009 In4.003 In2.003 -0.29952636 0.00039526 0.00045228 0.00000018 VJTIM 3 Mu3.0010 In4.003 In2.003 -0.29711537 0.00120618 0.00130845 0.00000158 VJTIM 3 Mu3.0011 In4.003 In2.003 -0.28780799 -0.00140686 -0.00089836 0.00000126 VJTIM 3 Mu3.0012 In4.003 In2.003 -0.28573877 0.00000882 0.00000141 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.003 -0.27387108 -0.00023752 -0.00028429 0.00000007 VJTIM 3 Mu3.0001 In4.003 In2.004 -0.64119839 0.00001230 -0.00000755 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.004 -0.52443387 0.00040353 0.00035791 0.00000014 VJTIM 3 Mu3.0003 In4.003 In2.004 -0.47050072 0.00016386 0.00018350 0.00000003 VJTIM 3 Mu3.0004 In4.003 In2.004 -0.46729008 -0.00104387 -0.00110199 0.00000115 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.46467802 0.00156819 0.00170608 0.00000268 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.45233198 0.00081276 0.00087814 0.00000071 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.45049644 -0.00248636 -0.00262864 0.00000654 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.43429398 -0.00047488 -0.00053583 0.00000025 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.41110965 -0.00018381 -0.00022840 0.00000004 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.40869867 0.00027461 0.00029527 0.00000008 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.39939128 -0.00028460 0.00032299 -0.00000009 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.39732206 0.00009688 0.00010473 0.00000001 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.38545437 -0.00023699 -0.00028229 0.00000007 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.68870654 0.00004195 0.00006028 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.57194202 -0.00082114 -0.00066297 0.00000054 VJTIM 3 Mu3.0003 In4.003 In2.005 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VJTIM 3 Mu3.0003 In4.003 In2.006 -0.55061999 0.00038157 0.00041181 0.00000016 VJTIM 3 Mu3.0004 In4.003 In2.006 -0.54740934 0.00015010 0.00011639 0.00000002 VJTIM 3 Mu3.0005 In4.003 In2.006 -0.54479729 0.00020073 0.00023850 0.00000005 VJTIM 3 Mu3.0006 In4.003 In2.006 -0.53245124 0.00033984 0.00031936 0.00000011 VJTIM 3 Mu3.0007 In4.003 In2.006 -0.53061570 -0.00128501 -0.00124949 0.00000161 VJTIM 3 Mu3.0008 In4.003 In2.006 -0.51441324 -0.00154348 -0.00158766 0.00000245 VJTIM 3 Mu3.0009 In4.003 In2.006 -0.49122892 -0.00043865 -0.00052893 0.00000023 VJTIM 3 Mu3.0010 In4.003 In2.006 -0.48881793 0.00078120 0.00084736 0.00000066 VJTIM 3 Mu3.0011 In4.003 In2.006 -0.47951054 0.00004023 0.00003962 0.00000000 VJTIM 3 Mu3.0012 In4.003 In2.006 -0.47744133 0.00020026 0.00021815 0.00000004 VJTIM 3 Mu3.0013 In4.003 In2.006 -0.46557363 -0.00040940 -0.00048135 0.00000020 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.30950922 0.00088840 0.00099640 0.00000089 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.26449941 -0.00016416 -0.00015174 0.00000002 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.26193939 0.00080416 0.00080779 0.00000065 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.24246061 0.00000527 0.00000928 0.00000000 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.24078793 0.00213638 0.00214451 0.00000458 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.23915535 -0.00001324 -0.00000845 0.00000000 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.23244888 0.00009417 0.00006939 0.00000001 VJTIM 4 Mu4.0008 In3.004 In2.003 -0.20590435 0.00213684 0.00203856 0.00000436 VJTIM 4 Mu4.0009 In3.004 In2.003 -0.19494134 -0.00047782 -0.00047514 0.00000023 VJTIM 4 Mu4.0010 In3.004 In2.003 -0.18643894 -0.00004106 -0.00003233 0.00000000 VJTIM 4 Mu4.0011 In3.004 In2.003 -0.18059932 0.00045978 0.00042799 0.00000020 VJTIM 4 Mu4.0012 In3.004 In2.003 -0.16744576 0.00111679 0.00093154 0.00000104 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.42109251 -0.00046265 -0.00051340 0.00000024 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.37608270 0.00016261 0.00013828 0.00000002 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.37352268 -0.00053436 -0.00054614 0.00000029 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.35404390 0.00004933 0.00006478 0.00000000 VJTIM 4 Mu4.0005 In3.004 In2.004 -0.35237122 0.00117294 0.00137490 0.00000161 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.35073864 -0.00064718 -0.00071864 0.00000047 VJTIM 4 Mu4.0007 In3.004 In2.004 -0.34403217 0.00065513 0.00071425 0.00000047 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.31748764 0.00087938 0.00094975 0.00000084 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.30652464 0.00042222 0.00048744 0.00000021 VJTIM 4 Mu4.0010 In3.004 In2.004 -0.29802223 -0.00002834 -0.00002713 0.00000000 VJTIM 4 Mu4.0011 In3.004 In2.004 -0.29218261 -0.00008013 -0.00008612 0.00000001 VJTIM 4 Mu4.0012 In3.004 In2.004 -0.27902905 0.00053521 0.00058243 0.00000031 VJTIM 4 Mu4.0001 In3.004 In2.005 -0.46860066 0.00104945 0.00121919 0.00000128 VJTIM 4 Mu4.0002 In3.004 In2.005 -0.42359086 -0.00018758 -0.00020132 0.00000004 VJTIM 4 Mu4.0003 In3.004 In2.005 -0.42103083 0.00076583 0.00081549 0.00000062 VJTIM 4 Mu4.0004 In3.004 In2.005 -0.40155206 0.00000758 0.00000631 0.00000000 VJTIM 4 Mu4.0005 In3.004 In2.005 -0.39987938 0.00008541 0.00015489 0.00000001 VJTIM 4 Mu4.0006 In3.004 In2.005 -0.39824680 0.00088785 0.00094732 0.00000084 VJTIM 4 Mu4.0007 In3.004 In2.005 -0.39154033 -0.00097856 -0.00105454 0.00000103 VJTIM 4 Mu4.0008 In3.004 In2.005 -0.36499580 0.00008856 0.00009048 0.00000001 VJTIM 4 Mu4.0009 In3.004 In2.005 -0.35403279 -0.00048011 -0.00052477 0.00000025 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.34553039 -0.00014755 -0.00016568 0.00000002 VJTIM 4 Mu4.0011 In3.004 In2.005 -0.33969077 -0.00047776 -0.00055194 0.00000026 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.32653721 -0.00047829 -0.00052264 0.00000025 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.50121177 -0.00010443 -0.00010871 0.00000001 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.45620196 -0.00008011 -0.00001388 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.006 -0.45364194 -0.00056959 -0.00058916 0.00000034 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.43416317 0.00003539 0.00001369 0.00000000 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.43249049 0.00015519 0.00016706 0.00000003 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.43085791 0.00111848 0.00119404 0.00000134 VJTIM 4 Mu4.0007 In3.004 In2.006 -0.42415144 -0.00088554 -0.00093989 0.00000083 VJTIM 4 Mu4.0008 In3.004 In2.006 -0.39760690 0.00001413 0.00000777 0.00000000 VJTIM 4 Mu4.0009 In3.004 In2.006 -0.38664390 0.00154188 0.00172169 0.00000265 VJTIM 4 Mu4.0010 In3.004 In2.006 -0.37814149 0.00029644 0.00032392 0.00000010 VJTIM 4 Mu4.0011 In3.004 In2.006 -0.37230187 0.00051370 0.00056345 0.00000029 VJTIM 4 Mu4.0012 In3.004 In2.006 -0.35914831 0.00070022 0.00082237 0.00000058 VJTIM 4 Mu4.0001 In3.005 In2.002 0.22868948 0.00010716 -0.00011129 -0.00000001 VJTIM 4 Mu4.0002 In3.005 In2.002 0.27369929 0.00040771 -0.00048015 -0.00000020 VJTIM 4 Mu4.0003 In3.005 In2.002 0.27625931 0.00012490 -0.00018033 -0.00000002 VJTIM 4 Mu4.0004 In3.005 In2.002 0.29573809 -0.00022021 0.00025329 -0.00000006 VJTIM 4 Mu4.0005 In3.005 In2.002 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0.00000072 VJTIM 4 Mu4.0009 In3.006 In2.005 -0.45421267 -0.00002289 0.00021059 0.00000000 VJTIM 4 Mu4.0010 In3.006 In2.005 -0.44571026 0.00053623 0.00057776 0.00000031 VJTIM 4 Mu4.0011 In3.006 In2.005 -0.43987064 0.00223260 0.00222259 0.00000496 VJTIM 4 Mu4.0012 In3.006 In2.005 -0.42671708 -0.00233376 -0.00248561 0.00000580 VJTIM 4 Mu4.0001 In3.006 In2.006 -0.60139165 -0.00008635 -0.00008704 0.00000001 VJTIM 4 Mu4.0002 In3.006 In2.006 -0.55638184 -0.00030963 -0.00031233 0.00000010 VJTIM 4 Mu4.0003 In3.006 In2.006 -0.55382182 -0.00081407 -0.00073829 0.00000060 VJTIM 4 Mu4.0004 In3.006 In2.006 -0.53434304 0.00014886 0.00018148 0.00000003 VJTIM 4 Mu4.0005 In3.006 In2.006 -0.53267036 0.00006498 0.00006220 0.00000000 VJTIM 4 Mu4.0006 In3.006 In2.006 -0.53103778 -0.00034288 -0.00036751 0.00000013 VJTIM 4 Mu4.0007 In3.006 In2.006 -0.52433131 0.00019763 0.00017323 0.00000003 VJTIM 4 Mu4.0008 In3.006 In2.006 -0.49778678 0.00006016 0.00004921 0.00000000 VJTIM 4 Mu4.0009 In3.006 In2.006 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0.00013582 0.00000002 VJTIM 4 Mu4.0003 In3.007 In2.004 -0.49806325 -0.00098987 -0.00098113 0.00000097 VJTIM 4 Mu4.0004 In3.007 In2.004 -0.47858447 0.00016582 0.00020070 0.00000003 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.47691179 0.00244799 0.00288042 0.00000705 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.47527921 -0.00101173 -0.00115177 0.00000117 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.46857274 0.00097695 0.00108701 0.00000106 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.44202821 0.00254023 0.00278281 0.00000707 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.43106520 0.00113529 0.00131809 0.00000150 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.42256280 -0.00003872 -0.00004056 0.00000000 VJTIM 4 Mu4.0011 In3.007 In2.004 -0.41672318 -0.00016713 -0.00019309 0.00000003 VJTIM 4 Mu4.0012 In3.007 In2.004 -0.40356962 0.00083855 0.00097542 0.00000082 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.59314123 0.00257574 0.00273366 0.00000704 VJTIM 4 Mu4.0002 In3.007 In2.005 -0.54813142 -0.00028632 -0.00033105 0.00000009 VJTIM 4 Mu4.0003 In3.007 In2.005 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AIVX 4 Mu4.0001 In2.006 Se3.013 0.28301953 -0.00001226 0.00001735 0.00000000 AIVX 4 Mu4.0001 In1.010 Se4.006 0.28391047 -0.00000483 0.00000007 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.27358628 0.00014771 -0.00019586 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.27038830 0.00009196 -0.00012750 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.28528535 -0.00003549 0.00004656 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.23777720 0.00005057 -0.00006335 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28033392 0.00001466 -0.00005127 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27021492 -0.00021279 0.00027778 -0.00000006 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28239294 -0.00002400 0.00003415 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.20516609 0.00009096 -0.00011180 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.24772282 -0.00003239 0.00004302 0.00000000 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.27466244 -0.00006896 0.00009114 -0.00000001 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.23760381 0.00014119 -0.00016041 -0.00000002 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.28016054 0.00203441 -0.00247127 -0.00000503 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.24978183 -0.00004856 0.00006620 0.00000000 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.006 0.29233856 -0.00004324 0.00004910 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.006 0.29964946 0.00006530 -0.00009307 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.27528877 -0.00013274 0.00010905 -0.00000001 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27151037 -0.00009332 0.00012056 -0.00000001 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28200107 -0.00011530 0.00014619 -0.00000002 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28120059 0.00007218 -0.00009021 -0.00000001 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.26895361 0.00003412 -0.00004267 0.00000000 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.28950324 -0.00009309 0.00011432 -0.00000001 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27392839 0.00029975 -0.00037222 -0.00000011 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28891933 0.00020069 -0.00026968 -0.00000005 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24131729 0.00023233 -0.00027304 -0.00000006 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29813900 -0.00049575 0.00068815 -0.00000034 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27375501 -0.00123617 0.00156478 -0.00000193 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28593303 -0.00019552 0.00024585 -0.00000005 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29839251 0.00024801 -0.00033533 -0.00000008 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27185248 -0.00128296 0.00161773 -0.00000208 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23924137 -0.00173168 0.00205250 -0.00000355 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29606309 -0.00000587 -0.00002554 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28588484 -0.00082675 0.00105964 -0.00000088 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27409277 0.00027129 -0.00035648 -0.00000010 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28234318 0.00005049 -0.00008989 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24973207 0.00005812 -0.00006892 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29195819 -0.00099395 0.00127703 -0.00000127 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.29377919 0.00000746 -0.00001015 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.27772987 -0.00003312 0.00003869 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29759124 0.00006658 -0.00008236 -0.00000001 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.24511876 0.00010257 -0.00012121 -0.00000001 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.26498014 0.00000675 -0.00000903 0.00000000 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.27494701 0.00000588 -0.00000799 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.28734488 -0.00006515 0.00007813 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26886831 0.00001650 -0.00002008 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.28968734 0.00018668 -0.00024497 -0.00000005 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25707624 0.00000882 -0.00001052 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.28951396 -0.00010292 0.00015115 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26532665 0.00003355 -0.00001046 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29776437 0.00000195 0.00000472 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23271554 -0.00000980 0.00000938 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26515327 -0.00022443 0.00031881 -0.00000007 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27733129 0.00004462 -0.00006004 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28808828 -0.00016422 0.00021685 -0.00000004 VJAIP 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29905982 -0.00001159 0.00001340 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29825934 -0.00012668 0.00017978 -0.00000002 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28601236 0.00012913 -0.00017478 -0.00000002 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27203895 -0.00005780 0.00007888 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28702989 0.00001880 -0.00002510 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23942784 0.00002258 -0.00003044 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28165397 -0.00001880 0.00002288 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29650306 -0.00047024 0.00064353 -0.00000030 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27954112 -0.00004723 0.00006374 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24693001 0.00001892 -0.00003199 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.28528535 -0.00004242 0.00005429 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.23777720 0.00002858 -0.00003169 0.00000000 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28033392 0.00028646 -0.00034264 -0.00000010 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27021492 -0.00025950 0.00032550 -0.00000008 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28239294 -0.00002503 0.00002882 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In3.007 In3.006 0.29964946 -0.00001777 0.00002188 0.00000000 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27151037 -0.00029051 0.00035804 -0.00000010 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28200107 -0.00009631 0.00011941 -0.00000001 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28120059 0.00010524 -0.00012884 -0.00000001 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.26895361 0.00005209 -0.00006355 0.00000000 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.28950324 -0.00014498 0.00018010 -0.00000003 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27392839 -0.00003617 0.00004848 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28891933 -0.00024304 0.00031725 -0.00000008 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24131729 -0.00023572 0.00027309 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29813900 -0.00010452 0.00012882 -0.00000001 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27375501 -0.00062069 0.00076701 -0.00000048 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28593303 0.00028561 -0.00034827 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29839251 -0.00008908 0.00012069 -0.00000001 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27185248 -0.00060883 0.00076433 -0.00000047 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28588484 -0.00121830 0.00153896 -0.00000187 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27409277 0.00038731 -0.00049071 -0.00000019 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28234318 -0.00009769 0.00010884 -0.00000001 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24973207 0.00009133 -0.00010877 -0.00000001 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29195819 -0.00148469 0.00186920 -0.00000278 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.29377919 -0.00000670 0.00000810 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.27772987 -0.00000339 0.00000417 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29759124 0.00000528 -0.00000743 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26886831 0.00005454 -0.00007260 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.28968734 -0.00003603 0.00005194 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25707624 -0.00000862 0.00001102 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.28951396 0.00022819 -0.00031974 -0.00000007 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26532665 0.00020148 -0.00022448 -0.00000005 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29776437 0.00002435 -0.00003878 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23271554 -0.00002166 0.00002391 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26515327 0.00032359 -0.00045320 -0.00000015 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27733129 0.00002602 -0.00002983 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28808828 0.00003373 -0.00004550 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29905982 0.00002662 -0.00003242 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29825934 0.00000620 -0.00002142 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28601236 -0.00019716 0.00027885 -0.00000005 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27203895 0.00000865 -0.00001048 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28702989 -0.00000873 0.00001363 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23942784 0.00000068 -0.00000022 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28165397 -0.00001408 0.00001834 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29650306 0.00019141 -0.00024786 -0.00000005 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27954112 0.00001759 -0.00002466 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9919 1.9914 1.9897 1.9891 1.9846 1.9843 1.9803 1.9754 1.9724 1 FE 1s 0.5834 -0.1013 -0.0374 -0.0612 0.0738 -0.0230 -0.1141 -0.0001 -0.1113 0.0020 2 FE 1s 1.0302 -0.1923 -0.0704 -0.1117 0.1337 -0.0415 -0.2085 -0.0006 -0.2269 0.0042 3 FE 1s 0.6679 -0.1275 -0.0502 -0.1013 0.1298 -0.0461 -0.2258 -0.0002 -0.1612 0.0029 4 FE 1s 0.0705 0.1564 0.0524 0.0529 -0.0532 0.0071 0.0489 0.0005 0.2256 -0.0052 5 FE 1s -0.0116 -0.0183 -0.0043 0.0048 -0.0098 0.0048 0.0142 0.0005 -0.0578 0.0014 6 FE 1s 0.0064 -0.0075 -0.0010 0.0093 -0.0156 0.0087 0.0430 -0.0002 0.0049 0.0000 7 FE 2px 0.0001 -0.0293 0.0701 0.0885 0.0723 -0.0734 0.0185 -0.0224 -0.0006 0.0172 8 FE 2px 0.0006 -0.1930 0.4608 0.5871 0.4782 -0.4938 0.1239 -0.1520 -0.0038 0.1184 9 FE 2px 0.0003 -0.1031 0.2510 0.2923 0.2386 -0.2894 0.0698 -0.0627 -0.0024 0.0465 10 FE 2px -0.0001 -0.0188 0.0616 0.0175 0.0266 0.1159 -0.0200 0.0361 0.0006 -0.0426 11 FE 2px 0.0004 -0.0142 0.0322 0.0865 0.0824 0.2736 -0.0469 -0.0337 0.0033 0.0216 12 FE 2pz 0.0002 -0.0574 -0.0032 0.0713 -0.0965 -0.0096 -0.0782 0.0016 0.0387 -0.0016 13 FE 2pz 0.0012 -0.3762 -0.0200 0.4720 -0.6371 -0.0652 -0.5247 0.0108 0.2649 -0.0105 14 FE 2pz -0.0067 -0.2053 -0.0138 0.2385 -0.3204 -0.0426 -0.3162 0.0059 0.1195 -0.0049 15 FE 2pz 0.0189 -0.0892 -0.0194 0.0505 -0.0920 0.0513 0.2506 -0.0038 -0.0814 0.0028 16 FE 2pz 0.0259 -0.0054 0.0040 0.0428 -0.0662 0.0335 0.1619 -0.0021 0.0168 -0.0002 17 FE 3d0 0.0062 0.0090 0.0026 -0.0038 0.0055 -0.0001 0.0019 -0.0014 0.0573 -0.0027 18 FE 3d0 0.0067 0.0086 0.0029 0.0017 -0.0025 0.0030 0.0184 -0.0007 0.0364 -0.0014 19 FE 3d0 0.0048 0.0036 0.0031 0.0131 -0.0183 0.0051 0.0184 0.0004 -0.0010 -0.0004 20 FE 3d1+ -0.0003 0.0080 -0.0358 0.0440 0.0307 0.0762 -0.0136 -0.0744 0.0048 0.1439 21 FE 3d1+ 0.0010 0.0030 -0.0220 0.0441 0.0354 0.0907 -0.0174 -0.0497 0.0012 0.0714 22 FE 3d1+ -0.0001 -0.0093 0.0211 0.0545 0.0525 0.1775 -0.0307 -0.0347 0.0022 0.0403 23 FE 3d2+ -0.0002 -0.0008 0.0093 -0.0274 -0.0219 -0.0500 0.0082 -0.0724 -0.0002 -0.0956 24 FE 3d2+ 0.0005 -0.0004 0.0051 -0.0279 -0.0223 -0.0530 0.0075 -0.0521 -0.0014 -0.0525 25 FE 3d2+ -0.0005 0.0078 -0.0142 -0.0636 -0.0586 -0.1966 0.0333 0.0280 -0.0033 -0.0648 26 FE 4f0 -0.0003 0.0007 0.0005 0.0008 0.0001 0.0007 -0.0014 -0.0001 0.0002 0.0002 27 FE 4f1+ -0.0001 -0.0001 0.0025 0.0000 0.0025 -0.0003 0.0005 0.0009 -0.0004 -0.0030 28 FE 4f2+ 0.0001 0.0001 -0.0016 0.0009 -0.0005 -0.0018 0.0010 0.0029 0.0000 0.0032 29 FE 4f3+ 0.0001 0.0008 0.0006 0.0007 -0.0003 -0.0004 -0.0012 0.0001 0.0010 0.0000 30 H1 1s 0.0006 0.0324 0.0751 -0.0344 -0.0745 -0.0238 -0.0070 -0.0304 -0.1248 0.1951 31 H1 1s 0.0008 -0.0124 0.0134 0.0311 0.0014 0.0939 0.0183 -0.0143 -0.0508 0.0920 32 H2 1s 0.0014 0.1010 -0.0223 0.1190 -0.0241 0.0258 -0.0196 0.0245 -0.2647 -0.1875 33 H2 1s 0.0011 -0.0109 -0.0146 0.0045 -0.0584 -0.0705 0.0835 0.0120 -0.1121 -0.0889 34 O1 1s -0.0310 -0.1431 -0.3634 0.1118 0.1591 -0.0225 0.0605 0.0215 -0.0011 0.0390 35 O1 1s 0.0361 0.1583 0.4388 -0.1072 -0.1584 0.1128 -0.0819 -0.0569 0.0112 -0.0797 36 O1 2px -0.0150 -0.0055 -0.0189 -0.0151 -0.0747 -0.0494 0.0096 -0.0584 -0.2577 0.3983 37 O1 2px -0.0154 -0.0010 -0.0396 -0.0203 -0.0577 -0.0872 -0.0043 -0.0457 -0.2042 0.3260 38 O1 2px 0.0002 0.0272 -0.0066 -0.0490 -0.0443 -0.1418 -0.0057 -0.0038 -0.0116 0.0447 39 O23 1s -0.0641 -0.5003 0.1434 -0.3149 0.0293 0.0488 0.0963 -0.0212 -0.0018 -0.0378 40 O23 1s 0.0742 0.5849 -0.1852 0.3397 -0.0560 -0.1435 -0.0917 0.0562 0.0236 0.0781 41 O23 2px 0.0147 0.0027 0.0420 -0.0302 0.0367 -0.0689 0.0131 0.6679 0.2633 0.3225 42 O23 2px 0.0150 0.0094 0.0207 -0.0234 0.0118 -0.0992 0.0388 0.5573 0.2078 0.2694 43 O23 2px -0.0011 -0.0065 -0.0356 -0.1029 -0.0978 -0.3207 0.0857 0.1329 0.0059 0.0141 44 O23 2py 0.0269 0.0411 -0.0468 -0.0882 0.0227 -0.0344 -0.0090 -0.4394 0.4760 0.2541 45 O23 2py 0.0270 0.0423 -0.0518 -0.0589 -0.0009 -0.0434 0.0316 -0.3639 0.3764 0.2050 46 O23 2py -0.0005 -0.0362 -0.0087 -0.0017 -0.0023 0.0409 0.0437 -0.0791 0.0217 0.0432 47 N1 1s 0.0216 -0.0170 0.0137 0.0689 -0.0268 0.1265 0.1167 -0.0089 0.0050 0.0187 48 N1 2px -0.0460 0.0416 -0.0319 -0.1619 0.0613 -0.3083 -0.2804 0.0173 -0.0087 -0.0467 49 N1 2px -0.0382 0.0505 -0.0654 -0.1895 -0.0072 -0.4554 -0.1960 0.0300 -0.0029 -0.0508 50 N1 2py -0.0796 0.0733 -0.0591 -0.2851 0.1009 -0.5525 -0.4817 0.0379 -0.0152 -0.0798 51 N1 2py -0.0661 0.0670 -0.0561 -0.2641 0.0545 -0.5447 -0.3807 0.0302 -0.0032 -0.0902 52 N1 2pz -0.0639 0.0583 -0.0493 -0.2313 0.0778 -0.4509 -0.3841 0.0228 -0.0140 -0.0669 53 N1 2pz -0.0788 0.0774 -0.0523 -0.2698 0.1145 -0.5080 -0.4810 0.0448 0.0033 -0.0676 54 N2 1s 0.0106 -0.0003 -0.0113 -0.0140 -0.0593 -0.0849 0.0837 0.0075 0.0007 -0.0184 55 N2 2px 0.0453 -0.0017 -0.0579 -0.0728 -0.2849 -0.4332 0.4073 0.0344 -0.0001 -0.0907 56 N2 2px 0.0375 0.0080 -0.0750 -0.1145 -0.2870 -0.5352 0.3653 0.0354 -0.0083 -0.1014 57 N2 2pz -0.0315 -0.0003 0.0424 0.0544 0.2012 0.3125 -0.2840 -0.0180 -0.0008 0.0657 58 N2 2pz -0.0389 0.0066 0.0470 0.0497 0.2336 0.3362 -0.3414 -0.0382 0.0085 0.0656 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0877 1.0796 0.9944 0.0218 0.0208 0.0177 0.0147 0.0118 0.0115 0.0094 1 FE 1s -0.0001 -0.0008 0.0001 0.2109 -0.0006 -0.0028 0.0952 0.0904 0.1457 -0.0067 2 FE 1s 0.0001 -0.0013 0.0004 0.5822 0.0003 -0.0085 0.2689 0.2936 0.4686 -0.0255 3 FE 1s -0.0009 -0.0024 -0.0001 0.1269 -0.0066 0.0004 0.0543 -0.0594 -0.0808 0.0151 4 FE 1s 0.0105 0.0532 -0.0019 -1.6592 0.0103 0.0241 -0.9095 -1.0048 -1.6427 0.0636 5 FE 1s -0.0019 -0.0104 0.0006 0.3937 0.0003 -0.0077 0.2151 0.4119 0.6683 -0.0348 6 FE 1s -0.0006 -0.0027 0.0000 -0.0050 -0.0001 0.0003 0.0007 -0.0414 -0.0691 0.0042 7 FE 2px 0.0021 -0.0004 -0.0021 -0.0006 -0.0229 -0.0109 -0.0007 0.0480 -0.0276 0.0419 8 FE 2px 0.0153 -0.0032 -0.0154 -0.0054 -0.1861 -0.0909 -0.0062 0.4126 -0.2375 0.3710 9 FE 2px 0.0018 0.0000 0.0135 0.0032 0.0670 0.0196 0.0033 -0.2490 0.1427 -0.2284 10 FE 2px -0.0174 0.0030 -0.0104 0.0062 0.2624 0.2113 0.0089 -0.6117 0.3557 -0.4784 11 FE 2px 0.0120 -0.0045 -0.0771 -0.0006 -0.0571 -0.0316 0.0002 0.0745 -0.0433 -0.2271 12 FE 2pz 0.0003 0.0012 0.0000 -0.0256 0.0003 0.0000 -0.0132 0.0321 0.0543 -0.0030 13 FE 2pz 0.0019 0.0083 0.0000 -0.2104 0.0025 0.0003 -0.1123 0.2731 0.4621 -0.0256 14 FE 2pz 0.0009 0.0039 0.0000 0.0139 0.0013 0.0009 0.0419 -0.1683 -0.2836 0.0140 15 FE 2pz -0.0051 -0.0232 0.0002 0.4202 -0.0087 -0.0022 0.2419 -0.3270 -0.5503 0.0420 16 FE 2pz 0.0025 0.0137 -0.0005 0.0072 -0.0012 0.0000 -0.0226 0.0982 0.1716 -0.0099 17 FE 3d0 0.2285 1.1988 -0.0346 0.1611 -0.0068 -0.0060 0.2826 -0.2597 -0.4614 -0.0272 18 FE 3d0 0.0694 0.3601 -0.0082 -0.1274 0.0078 0.0074 -0.3533 0.3563 0.6384 0.0431 19 FE 3d0 0.0045 0.0199 0.0003 -0.0672 0.0028 0.0021 -0.1403 0.1575 0.2529 0.0081 20 FE 3d1+ -0.7871 0.1772 0.9689 0.0053 0.2595 -0.1125 0.0020 0.3438 -0.2051 -0.5684 21 FE 3d1+ -0.2229 0.0502 0.2515 -0.0092 -0.3103 0.2298 -0.0045 -0.6881 0.4101 1.1112 22 FE 3d1+ 0.0220 -0.0070 -0.0936 -0.0012 -0.1473 -0.0751 0.0004 0.0314 -0.0197 0.0207 23 FE 3d2+ -0.9398 0.1569 -0.8238 0.0014 0.2784 -0.0315 -0.0074 0.4128 -0.2332 0.1452 24 FE 3d2+ -0.2667 0.0436 -0.2154 -0.0008 -0.3390 0.0255 0.0131 -0.6862 0.3856 -0.2167 25 FE 3d2+ -0.0159 0.0068 0.1229 0.0005 -0.0179 0.1077 0.0026 -0.3028 0.1782 -0.0217 26 FE 4f0 -0.0002 -0.0018 -0.0002 0.0094 -0.0008 -0.0003 0.0101 -0.0111 -0.0218 -0.0003 27 FE 4f1+ 0.0001 0.0000 0.0004 -0.0011 0.0082 -0.0013 -0.0007 0.0068 -0.0008 -0.0233 28 FE 4f2+ -0.0005 0.0000 -0.0011 0.0006 0.0125 0.0001 0.0003 -0.0008 -0.0030 0.0114 29 FE 4f3+ 0.0000 -0.0001 0.0000 0.0024 0.0014 0.0003 -0.0015 -0.0074 -0.0059 -0.0016 30 H1 1s 0.0164 0.0161 -0.0371 0.0368 0.0329 -0.3333 -0.2712 -0.0162 0.0626 -0.0768 31 H1 1s 0.0136 0.0008 -0.0605 0.1622 0.0115 -0.4078 -0.1780 -0.0056 0.0431 -0.0794 32 H2 1s -0.0051 0.0422 0.0354 0.0777 -0.0315 0.3410 -0.5329 0.0789 0.0597 0.0644 33 H2 1s -0.0108 0.0138 0.0601 0.3319 -0.0146 0.4107 -0.3454 0.0606 0.0492 0.0696 34 O1 1s 0.0115 0.0032 -0.0642 -0.2009 0.1311 -0.1918 -0.3258 -0.3019 0.1212 -0.5187 35 O1 1s -0.0136 -0.0213 0.0946 0.0302 -0.0958 0.1343 0.0738 -0.0465 -0.0591 -0.0326 36 O1 2px 0.0277 0.0244 -0.0883 -0.4192 0.1253 0.6658 0.3049 0.0786 0.0809 -0.2714 37 O1 2px 0.0295 0.0316 -0.0909 0.0023 -0.0281 -0.1571 -0.1316 0.0135 -0.0915 0.0672 38 O1 2px 0.0044 0.0141 0.0048 -0.1014 -0.0176 -0.0240 -0.0898 0.0308 -0.0946 0.1834 39 O23 1s -0.0079 0.0167 0.0635 -0.4075 -0.1218 0.2010 -0.6564 0.2268 -0.2467 0.4557 40 O23 1s -0.0017 -0.0542 -0.0931 0.0646 0.0902 -0.1395 0.1518 -0.0747 -0.1483 0.0036 41 O23 2px -0.1174 -0.0091 -0.0585 0.4165 -0.9065 0.3674 -0.2945 0.1105 -0.1850 -0.5498 42 O23 2px -0.1118 -0.0183 -0.0504 0.0035 0.5112 -0.1051 0.1325 -0.1839 0.1812 0.5860 43 O23 2px -0.0327 -0.0058 0.0943 0.1043 0.2172 -0.0018 0.0892 -0.1106 0.1384 0.5124 44 O23 2py 0.0794 -0.0722 -0.0644 0.7458 0.6491 0.5608 -0.5039 -0.1718 -0.1285 0.0088 45 O23 2py 0.0726 -0.0848 -0.0721 -0.0066 -0.3281 -0.1258 0.2235 0.2477 0.0025 -0.2774 46 O23 2py 0.0140 -0.0302 -0.0479 0.1744 -0.1462 -0.0337 0.1527 0.2248 0.0009 -0.1016 47 N1 1s 0.0044 -0.0022 -0.0207 0.0575 -0.0228 -0.0041 0.0383 0.1216 0.1188 0.0085 48 N1 2px -0.0212 0.0046 0.0593 -0.1259 0.0246 0.0251 -0.0779 -0.2915 -0.1774 0.0111 49 N1 2px -0.0124 0.0143 0.1173 -0.1094 0.0532 0.0118 -0.0610 0.0021 -0.1625 0.2958 50 N1 2py -0.0119 0.0034 0.1077 -0.2176 0.0989 0.0167 -0.1368 -0.3506 -0.3962 0.0023 51 N1 2py -0.0276 0.0248 0.1576 -0.1879 0.0179 0.1022 -0.1007 -0.3685 -0.0633 0.1729 52 N1 2pz -0.0156 0.0197 0.0874 -0.1765 0.0445 0.0224 -0.1368 -0.3140 -0.2637 0.0175 53 N1 2pz -0.0236 -0.0035 0.1319 -0.2102 0.0905 0.0682 -0.0556 -0.3085 -0.2646 0.1858 54 N2 1s -0.0047 0.0011 0.0208 0.0293 0.0220 0.0028 0.0199 0.0009 0.0944 -0.0164 55 N2 2px -0.0205 0.0084 0.1228 0.1278 0.0942 0.0223 0.0811 -0.0021 0.3503 -0.0149 56 N2 2px -0.0352 0.0040 0.1957 0.1070 0.0407 0.0882 0.0556 -0.0924 0.2181 0.2681 57 N2 2pz 0.0198 0.0010 -0.0877 -0.0892 -0.0412 -0.0181 -0.0702 0.0256 -0.2394 0.0064 58 N2 2pz 0.0205 -0.0137 -0.1315 -0.1050 -0.0881 -0.0644 -0.0260 0.0042 -0.2258 -0.1757 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0089 0.0064 0.0036 0.0035 0.0027 0.0026 0.0022 0.0021 0.0020 0.0020 1 FE 1s 0.0729 -0.0031 -0.0091 -0.2299 -0.1037 -0.3387 -0.0093 0.0687 -0.5322 -0.1791 2 FE 1s 0.2398 -0.0113 -0.0349 -0.8749 -0.4276 -1.4058 -0.0425 0.2973 -2.3140 -0.7998 3 FE 1s -0.0455 0.0059 0.0178 0.4503 0.3291 1.1145 0.0470 -0.2736 2.1538 0.8163 4 FE 1s -1.1448 0.0098 0.1349 3.1948 0.4374 1.2782 0.2575 0.0597 -1.4993 -0.3904 5 FE 1s 0.5894 -0.0043 -0.0600 -1.4193 -0.1925 -0.5778 -0.1211 -0.0124 0.6019 0.0358 6 FE 1s -0.0723 0.0012 0.0037 0.0855 0.0037 0.0019 -0.0064 0.0109 -0.0978 -0.0260 7 FE 2px 0.0045 0.0702 0.0234 -0.0006 0.1201 -0.0388 0.0073 0.0216 0.0023 0.0067 8 FE 2px 0.0406 0.6515 0.2369 -0.0052 1.3170 -0.4261 0.0986 0.2647 0.0237 0.0828 9 FE 2px -0.0314 -0.5536 -0.2451 0.0063 -1.6296 0.5247 -0.1368 -0.3380 -0.0306 -0.0953 10 FE 2px -0.0492 -0.7558 0.5468 -0.0257 0.5624 -0.2251 0.5234 -0.1741 0.0509 -0.3636 11 FE 2px -0.0101 0.0956 -0.3632 0.0167 0.0601 -0.0095 -0.0090 0.0805 0.0075 0.0230 12 FE 2pz 0.0598 -0.0008 0.0008 -0.0165 0.0405 0.1218 0.0063 0.0015 -0.0702 -0.0156 13 FE 2pz 0.5268 -0.0065 0.0090 -0.1726 0.4433 1.3330 0.0787 0.0144 -0.8399 -0.1974 14 FE 2pz -0.3539 0.0014 -0.0110 0.2058 -0.5549 -1.6626 -0.1079 -0.0244 1.1500 0.2462 15 FE 2pz -0.7046 0.0154 0.0283 0.5782 0.0780 0.1684 0.0115 0.1237 -1.4423 -0.2220 16 FE 2pz 0.1600 -0.0022 -0.0128 -0.3125 0.0722 0.2849 0.0904 -0.0702 0.4222 0.1795 17 FE 3d0 0.5839 -0.0245 0.0036 0.0380 0.0345 0.1049 0.0045 -0.0099 0.0416 0.0051 18 FE 3d0 -0.9186 0.0386 -0.0056 -0.0586 -0.0607 -0.1834 0.0094 0.0227 -0.1482 -0.0112 19 FE 3d0 -0.0960 0.0101 -0.0078 -0.1906 0.0445 0.0796 -0.1671 -0.0158 0.4568 -0.1341 20 FE 3d1+ -0.0244 0.2435 0.0225 0.0062 -0.0984 0.0279 0.0361 -0.0587 -0.0005 -0.0432 21 FE 3d1+ 0.0446 -0.6328 0.2542 -0.0248 0.3821 -0.0980 -0.2051 0.2779 -0.0011 0.2354 22 FE 3d1+ 0.0067 0.1141 -0.0917 0.0070 -0.2919 0.1091 -0.2051 0.0440 -0.0488 0.1155 23 FE 3d2+ -0.0158 -0.5734 -0.0664 0.0026 0.1613 -0.0503 0.0203 0.0103 0.0059 -0.0041 24 FE 3d2+ 0.0382 1.3241 -0.0077 0.0025 -0.5061 0.1540 -0.0074 -0.0972 -0.0139 -0.0430 25 FE 3d2+ -0.0072 -0.2113 0.0033 -0.0039 0.3378 -0.1224 0.1283 -0.0410 0.0141 -0.1001 26 FE 4f0 0.0234 -0.0025 0.0020 -0.0207 0.0025 -0.0958 -0.4132 0.0712 -0.1769 -0.1709 27 FE 4f1+ 0.0038 -0.0114 0.0148 -0.0022 -0.0855 0.1017 -0.1901 1.2872 0.0642 0.2440 28 FE 4f2+ -0.0041 0.0144 -0.0254 0.0065 -0.1779 0.0164 1.0608 0.4068 0.1868 -0.6405 29 FE 4f3+ -0.0029 -0.0061 -0.0073 0.0085 -0.0860 -0.0459 0.7010 -0.0904 -0.3649 1.1071 30 H1 1s 0.0297 -0.0825 0.0468 0.0837 -0.1705 0.1476 -0.1544 0.1046 0.1217 0.1713 31 H1 1s 0.0365 -0.0624 -0.0180 -0.0406 -0.1916 0.0313 -0.1998 0.2069 -0.1099 0.1374 32 H2 1s 0.0831 0.0828 -0.0380 0.1649 0.2241 0.0573 0.1459 -0.1599 0.2995 -0.0639 33 H2 1s 0.0945 0.0618 0.0124 -0.1006 0.1473 -0.1837 0.1444 -0.1700 -0.1641 -0.1687 34 O1 1s 0.2766 -0.0885 0.3146 -0.1246 0.4882 -0.6117 -0.0556 0.1415 -0.1634 0.1291 35 O1 1s 0.1572 -0.0979 0.2686 -0.1598 0.4994 -0.5744 -0.1739 0.1896 -0.2946 0.2967 36 O1 2px -0.0017 0.0521 0.0757 -0.0306 -0.0181 -0.0781 -0.0998 0.0993 -0.0061 0.1152 37 O1 2px -0.0665 0.2091 -0.1760 0.0624 0.0438 0.0574 0.3602 -0.3590 0.0447 -0.4429 38 O1 2px -0.0540 0.1081 0.1174 0.1321 -0.0225 0.2771 0.0662 -0.1726 0.1343 0.0184 39 O23 1s 0.6301 0.0533 -0.3337 -0.1918 -0.9029 -0.6463 0.0729 -0.0531 -0.3533 -0.0733 40 O23 1s 0.3146 0.0685 -0.2897 -0.2588 -0.8921 -0.5985 0.2806 -0.0945 -0.5709 -0.0845 41 O23 2px -0.0503 -0.3435 0.0306 0.0281 0.1650 0.0500 -0.0142 0.0455 -0.0031 0.0135 42 O23 2px 0.1292 0.6855 -0.0869 -0.0539 -0.3426 -0.0257 0.0859 -0.1521 -0.0089 -0.0255 43 O23 2px 0.1093 0.2317 0.2204 -0.1551 -0.1085 -0.2558 -0.1385 -0.0885 -0.1674 -0.0355 44 O23 2py -0.0002 0.2616 0.0763 0.0511 -0.0103 0.1829 -0.1077 0.0846 -0.0179 0.0549 45 O23 2py 0.1048 -0.1672 -0.1642 -0.0984 0.1033 -0.2824 0.4130 -0.3429 0.0206 -0.1770 46 O23 2py 0.1136 -0.0111 -0.0135 -0.2419 -0.2338 -0.4188 -0.0088 -0.0334 -0.2364 -0.1800 47 N1 1s 0.1107 0.0188 0.2093 0.2455 -0.0603 -0.0562 0.0023 -0.0069 -0.0107 -0.0178 48 N1 2px -0.1666 -0.0492 -0.3474 -0.3746 0.1479 0.0614 0.0064 0.0315 -0.0166 0.0023 49 N1 2px -0.1428 -0.1460 0.6399 0.8184 -0.1426 0.0049 -0.0387 0.0647 -0.3376 -0.1109 50 N1 2py -0.2928 -0.1556 -0.5797 -0.6490 0.2155 0.1224 -0.0135 0.0397 -0.0291 0.0210 51 N1 2py -0.2702 -0.4689 1.0241 1.4122 0.0261 -0.0886 0.0390 -0.0217 -0.5932 -0.3068 52 N1 2pz -0.3369 -0.1004 -0.4704 -0.5624 0.1728 0.1211 -0.0196 0.0534 -0.0889 0.0126 53 N1 2pz -0.1237 -0.3514 0.8589 1.2583 -0.0631 -0.2536 0.1050 0.0756 -0.7316 -0.1728 54 N2 1s 0.0544 -0.0250 -0.1945 0.1343 0.0292 -0.0428 -0.0107 0.0140 -0.0088 0.0036 55 N2 2px 0.1658 -0.1796 -0.6301 0.4091 0.1688 -0.1493 -0.0271 0.0571 0.0125 0.0392 56 N2 2px 0.1479 -0.4811 1.1058 -0.8902 -0.0508 0.0387 0.0900 -0.1064 0.3546 0.0801 57 N2 2pz -0.1674 0.1198 0.4363 -0.3051 -0.0970 0.1076 0.0300 -0.0505 -0.0384 -0.0424 58 N2 2pz -0.0563 0.3387 -0.7810 0.6793 -0.0376 -0.1076 -0.0518 0.0382 -0.3861 -0.0221 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1734 0.0028 0.4011 -0.0141 0.0019 -0.2843 0.0982 0.0760 0.0057 0.1143 2 FE 1s -0.7866 0.0123 1.8825 -0.0630 0.0099 -1.5697 0.5440 0.3876 0.0302 0.6935 3 FE 1s 0.8519 -0.0108 -1.9817 0.0616 -0.0110 2.1920 -0.7627 -0.2475 -0.0348 -1.1022 4 FE 1s -0.8698 -0.0429 0.6096 0.0409 0.0784 -7.1282 2.5207 2.3652 0.1582 5.5080 5 FE 1s 0.0866 0.0112 -0.2770 -0.0227 -0.0450 2.2411 -0.8075 -2.0085 -0.0823 -2.0027 6 FE 1s 0.0143 0.0020 0.0238 -0.0015 0.0007 0.1406 -0.0459 0.0671 0.0020 -0.0177 7 FE 2px -0.0013 0.0476 -0.0001 0.0051 0.0009 -0.0002 0.0001 0.0000 0.0064 -0.0003 8 FE 2px -0.0159 0.6512 0.0010 0.1532 0.0987 0.0124 0.0362 -0.0018 0.1669 0.0021 9 FE 2px 0.0182 -0.9414 -0.0005 -0.2665 -0.2188 -0.0048 -0.0048 0.0067 -0.3391 -0.0038 10 FE 2px 0.1270 0.5700 0.0251 2.0942 1.3882 -0.2723 -0.8929 -0.0315 0.1572 0.0136 11 FE 2px -0.0056 0.1113 -0.0066 -0.1761 0.1122 0.0282 0.0261 -0.0111 0.0607 0.0170 12 FE 2pz 0.0008 -0.0010 -0.0155 -0.0001 0.0002 -0.0026 0.0007 0.0056 0.0000 0.0008 13 FE 2pz 0.0030 -0.0058 -0.2149 -0.0034 0.0013 0.0940 -0.0305 -0.0807 0.0006 0.1028 14 FE 2pz -0.0226 0.0081 0.3465 0.0028 -0.0027 -0.2037 0.0670 0.0299 -0.0029 -0.1476 15 FE 2pz 0.2546 -0.0014 0.0621 -0.0244 0.0001 2.0177 -0.7098 0.8645 -0.0074 -1.3591 16 FE 2pz -0.0474 -0.0070 0.0759 0.0243 0.0159 -1.7384 0.6041 0.3910 0.0186 0.4303 17 FE 3d0 0.0050 0.0013 0.1725 -0.0050 0.0016 0.1223 -0.0430 0.1082 0.0006 -0.0364 18 FE 3d0 -0.0400 -0.0058 -0.5355 0.0158 -0.0029 -0.4256 0.1493 -0.3584 -0.0009 0.1799 19 FE 3d0 0.0365 0.0212 0.6419 -0.0431 -0.0171 1.1043 -0.3781 -0.4398 -0.0240 -0.1005 20 FE 3d1+ 0.0147 0.0264 0.0039 0.3199 0.0291 -0.0079 -0.0250 0.0018 -0.0814 -0.0020 21 FE 3d1+ -0.0779 0.0639 -0.0234 -1.5228 -0.2797 0.0922 0.2857 -0.0074 0.5624 0.0054 22 FE 3d1+ -0.0527 0.5376 0.0188 0.8285 -0.8615 0.3325 1.0704 0.0503 -1.2958 -0.0034 23 FE 3d2+ 0.0022 -0.0974 -0.0007 -0.0935 0.0298 0.0490 0.1507 -0.0002 0.0297 -0.0031 24 FE 3d2+ 0.0123 0.2282 0.0056 0.5618 -0.0200 -0.2289 -0.7078 -0.0011 -0.2215 0.0118 25 FE 3d2+ 0.0336 -0.7227 0.0061 -0.2253 1.0381 0.5740 1.7908 0.0075 0.3937 -0.0112 26 FE 4f0 1.3052 0.0290 -0.0116 -0.0134 -0.0003 -0.1554 0.0549 -0.0860 0.0011 0.0346 27 FE 4f1+ -0.0709 -0.3661 0.0124 0.2457 0.1105 -0.0384 -0.1167 0.0009 -0.0293 0.0013 28 FE 4f2+ 0.2485 0.2477 -0.0144 -0.2713 -0.1804 0.0098 0.0345 0.0049 -0.0209 0.0000 29 FE 4f3+ 0.2980 -0.0407 0.0610 0.0238 0.0025 -0.0322 0.0116 -0.1241 -0.0040 -0.0162 30 H1 1s 0.0056 0.6879 0.5914 -0.4261 0.5228 0.1073 -0.1729 -0.1040 0.0265 0.1327 31 H1 1s 0.0333 0.4298 -0.0163 0.0564 -1.2601 0.6147 0.5339 0.5015 1.1005 -1.5624 32 H2 1s 0.1710 -0.6687 1.2225 0.4019 -0.5252 0.3561 0.0116 -0.2005 -0.0223 0.2677 33 H2 1s 0.2321 -0.4262 -0.0260 -0.0758 1.2585 0.5014 -0.9645 1.0296 -1.1489 -3.1155 34 O1 1s -0.0010 -0.2667 -0.3695 -0.8704 -0.3823 0.4005 0.0845 0.3007 -0.6880 0.4207 35 O1 1s 0.0471 -0.3989 -0.5991 -1.4509 -0.8134 0.7324 0.1004 0.6229 -1.6579 0.8603 36 O1 2px 0.0031 0.2752 0.1283 -0.2062 -0.2869 0.1379 0.1558 0.2349 0.2766 -0.2593 37 O1 2px -0.0660 -0.8897 -0.4443 1.0371 0.8257 -0.8021 -0.5268 -0.8249 -0.8933 1.0098 38 O1 2px -0.0312 -0.2268 0.0349 0.2942 -0.3127 -1.1783 -0.0835 0.5897 -0.4804 1.0009 39 O23 1s 0.0833 0.2609 -0.7149 0.8894 0.3951 0.6368 -0.4215 0.5411 0.7196 0.8280 40 O23 1s 0.2961 0.3849 -1.1614 1.4915 0.8424 1.2275 -0.7359 1.1079 1.7252 1.6987 41 O23 2px -0.0483 0.1730 -0.1374 -0.0762 -0.3079 -0.1776 -0.2533 -0.2354 0.2790 0.2501 42 O23 2px 0.2327 -0.5153 0.4794 0.3606 0.6904 0.8163 0.5131 0.8316 -0.8730 -0.9835 43 O23 2px 0.0334 -0.5954 -0.0182 -0.2297 -0.6188 1.0995 0.0569 -0.5361 -0.2841 -1.0495 44 O23 2py -0.0972 0.2144 -0.2367 -0.1868 -0.1602 -0.0049 0.4277 -0.4075 0.1560 0.4482 45 O23 2py 0.4570 -0.7171 0.8296 0.9656 0.5771 0.5541 -1.6156 1.4280 -0.5257 -1.7451 46 O23 2py 0.1083 0.1021 -0.0464 0.4316 -0.0565 1.5240 -1.3868 -1.0072 -0.4909 -1.7255 47 N1 1s -0.0125 -0.0606 -0.0299 -0.0339 -0.0029 0.0354 0.0081 -0.0595 0.0070 -0.0977 48 N1 2px -0.0106 0.1355 0.0807 0.1316 0.2931 -0.0886 0.2672 -0.2269 0.6653 -0.1647 49 N1 2px -0.0731 -0.0292 0.0866 -0.4155 0.0403 -0.2270 -0.4538 -0.0158 0.9146 0.0010 50 N1 2py -0.0223 0.1473 0.1338 0.0190 -0.2968 -0.4392 -0.3252 -0.3559 -0.3110 -0.1897 51 N1 2py -0.0903 -0.1650 0.1684 0.2470 0.3122 -0.0394 0.3801 0.0256 -0.0688 0.0659 52 N1 2pz -0.0041 0.1673 0.0604 0.0262 -0.1024 0.5338 0.1579 0.4408 -0.3269 0.2287 53 N1 2pz -0.0986 -0.0737 -0.3313 -0.0432 0.2034 -0.0117 0.0327 0.4865 0.1906 0.3952 54 N2 1s -0.0102 0.0574 -0.0144 0.0320 -0.0002 0.0054 -0.0285 -0.0281 -0.0132 -0.0465 55 N2 2px -0.0048 0.1904 -0.0777 0.0841 -0.1069 0.0739 -0.3182 0.2127 0.0772 0.1306 56 N2 2px 0.0853 -0.1506 -0.0937 0.0367 0.2943 0.0909 0.0229 -0.0187 0.3995 -0.0292 57 N2 2pz 0.0160 -0.1642 0.0291 -0.0302 0.1057 0.1061 -0.3768 0.2133 0.3416 0.1212 58 N2 2pz -0.0734 0.0503 -0.1661 0.0498 -0.1927 -0.0336 -0.0218 0.2601 -0.1627 0.2122 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0038 0.0043 -0.0186 -0.1888 -0.0911 0.0172 -0.0011 -0.0001 0.0287 0.0002 2 FE 1s -0.0174 0.0255 -0.1192 -1.2263 -0.6784 -0.0922 0.0075 0.0016 -0.0600 0.0014 3 FE 1s 0.0134 -0.0373 0.1989 2.1348 1.1255 0.0888 -0.0091 -0.0019 0.0909 -0.0026 4 FE 1s 0.0232 0.1624 -0.2723 -2.5427 0.2210 0.7494 -0.0141 -0.0011 0.9270 0.0149 5 FE 1s -0.0039 -0.0692 0.0103 -0.3698 0.1285 2.0066 -0.0853 -0.0124 1.8878 -0.0089 6 FE 1s 0.0002 0.0013 0.0000 0.0256 -0.1419 -0.9158 0.0404 0.0089 -0.6060 0.0023 7 FE 2px -0.0019 0.0074 -0.0161 0.0006 -0.0001 0.0007 -0.0031 -0.0736 0.0037 -0.0603 8 FE 2px -0.2051 -0.0483 0.1581 -0.0112 0.0002 0.0039 0.0133 0.0186 0.0021 -0.0105 9 FE 2px 0.4183 0.0319 -0.3455 0.0256 0.0023 -0.0069 -0.0276 -0.1089 -0.0003 -0.0579 10 FE 2px -1.1859 0.4981 0.5420 -0.0493 -0.0135 0.0361 0.4814 0.4129 -0.0152 -0.4234 11 FE 2px -1.2526 0.2724 -0.5807 0.0416 0.0024 -0.0298 -0.8184 0.2476 0.0231 0.3332 12 FE 2pz 0.0002 0.0003 -0.0008 -0.0058 0.0041 0.1294 -0.0074 -0.0025 0.1289 -0.0015 13 FE 2pz 0.0032 0.0030 0.0150 0.2061 0.0590 -0.1048 0.0036 -0.0004 0.0083 -0.0010 14 FE 2pz -0.0047 -0.0042 -0.0478 -0.6210 -0.2229 0.3590 -0.0159 -0.0022 0.1268 0.0009 15 FE 2pz -0.0156 -0.0291 0.2393 2.9685 0.3094 -2.0416 0.0961 0.0191 -1.1721 -0.0062 16 FE 2pz -0.0099 0.0181 0.0448 0.6008 1.1498 2.5099 -0.1351 -0.0409 1.0357 -0.0148 17 FE 3d0 -0.0004 -0.0012 -0.0036 -0.0341 -0.1295 0.0227 -0.0004 0.0003 0.0191 0.0001 18 FE 3d0 0.0017 0.0052 0.0201 0.1807 0.7126 -0.1396 0.0031 0.0002 -0.0738 0.0008 19 FE 3d0 0.0206 -0.0137 -0.1839 -1.6687 -4.9412 1.3093 -0.0533 -0.0260 -0.0004 -0.0199 20 FE 3d1+ 0.1083 0.0348 0.0174 -0.0020 -0.0015 -0.0016 -0.0376 0.0163 0.0007 -0.0050 21 FE 3d1+ -0.4421 -0.2103 -0.0070 0.0043 0.0065 0.0085 0.1998 -0.1218 -0.0026 0.0627 22 FE 3d1+ 1.6995 -1.5256 0.1409 -0.0117 0.0018 0.0107 0.0441 0.6627 -0.0107 -0.1186 23 FE 3d2+ 0.1359 -0.0762 0.0905 -0.0060 0.0003 -0.0001 0.0111 -0.0378 0.0001 0.0004 24 FE 3d2+ -0.5682 0.4573 -0.5161 0.0362 0.0016 -0.0005 -0.0729 0.1985 -0.0005 -0.0519 25 FE 3d2+ 1.6068 -2.0622 3.1656 -0.2415 -0.0400 0.0288 0.4080 0.0921 -0.0049 1.2812 26 FE 4f0 0.0001 0.0015 -0.0103 -0.1332 0.0090 0.0256 -0.0016 -0.0016 0.0082 0.0006 27 FE 4f1+ 0.0066 0.0255 0.0238 -0.0001 -0.0005 0.0014 0.0267 0.0175 -0.0006 -0.0007 28 FE 4f2+ 0.0629 -0.0501 -0.0241 0.0020 -0.0002 0.0021 0.0192 0.0171 -0.0002 -0.0127 29 FE 4f3+ -0.0001 -0.0009 -0.0112 -0.1485 -0.0599 0.0141 -0.0013 -0.0003 -0.0035 -0.0001 30 H1 1s 0.1566 -0.0950 0.3724 0.2135 0.3498 0.0090 0.3535 -0.2065 0.1271 -0.3613 31 H1 1s -0.7764 -0.0953 -0.1131 0.2698 -0.0960 -0.7052 -1.4711 0.8582 -0.7291 2.0673 32 H2 1s -0.1450 0.0937 -0.2996 0.5073 0.7039 -0.0309 -0.3453 0.2124 0.2642 0.3636 33 H2 1s 0.6773 0.0247 0.1918 0.5021 -0.1711 -1.2224 1.5262 -0.8555 -1.5116 -2.0750 34 O1 1s 0.3879 -0.2288 -0.6574 0.8906 -0.0667 0.0929 0.0242 -0.0120 -0.0134 -0.2450 35 O1 1s 1.0312 -0.5027 -1.5261 2.0309 0.1300 0.2094 0.2682 -0.1371 0.0608 -0.9959 36 O1 2px -0.0588 -0.1116 0.1274 0.2206 0.1146 -0.0528 0.0384 -0.0065 -0.0117 0.0165 37 O1 2px 0.1069 0.5256 -0.4885 -1.2735 -0.7152 0.3670 -0.0686 0.0012 0.1390 -0.2296 38 O1 2px 0.6342 0.1484 -0.2788 -0.1735 -0.3083 1.0673 1.7742 -0.8596 0.7340 -2.4810 39 O23 1s -0.3542 0.2439 0.8338 1.6076 -0.1785 0.1924 -0.0332 0.0053 -0.0220 0.2384 40 O23 1s -0.9631 0.5352 1.9419 3.6641 0.1554 0.4068 -0.2855 0.1237 0.1420 0.9821 41 O23 2px 0.2088 0.2673 0.2093 -0.2443 -0.1184 0.0534 -0.0341 -0.0156 0.0121 0.0331 42 O23 2px -0.4207 -0.8550 -0.4929 1.3411 0.7246 -0.3589 0.2165 0.1192 -0.1434 -0.1892 43 O23 2px 3.3237 -0.6859 2.4024 0.0173 0.2996 -0.9503 1.2072 -0.8194 -0.7807 -0.8323 44 O23 2py -0.1656 -0.2702 -0.0432 -0.3946 -0.1976 0.1002 0.0552 -0.0006 0.0191 0.0004 45 O23 2py 0.2888 1.0421 0.1154 2.2555 1.2337 -0.6571 -0.1490 -0.0548 -0.2376 -0.1585 46 O23 2py -1.2175 0.4782 -1.6009 0.4529 0.5873 -1.6510 1.4808 -0.4873 -1.3439 -2.3824 47 N1 1s -0.0006 0.0003 -0.0740 -0.0393 0.0905 1.1064 0.5096 -0.8132 -1.0426 0.7154 48 N1 2px 0.6848 0.1330 -0.8943 0.3415 -0.1302 0.1112 0.4504 0.5895 -0.0172 0.1769 49 N1 2px -0.0898 1.0218 -1.2339 0.0143 -0.7164 -0.1177 -0.6329 -1.0172 -0.1236 -0.4181 50 N1 2py -0.3518 -0.4933 0.2407 0.4676 -0.2603 0.0837 -0.4960 -0.6681 0.0022 -0.0074 51 N1 2py 0.2129 -1.2520 1.1037 -0.2278 -1.2734 -0.0342 0.9862 0.9198 -0.2684 0.2396 52 N1 2pz -0.0710 0.5216 0.1388 -0.6046 0.5279 0.2431 0.4197 0.2195 -0.4999 0.1050 53 N1 2pz -0.1804 0.7459 0.2555 -0.2718 1.5638 -1.3802 -0.3900 -0.4878 0.4827 -0.1675 54 N2 1s -0.0015 -0.0051 0.0710 -0.0269 0.0422 0.5247 -0.6243 0.7682 -0.5239 -0.7056 55 N2 2px 0.0486 -0.3558 -0.2967 -0.2552 0.1475 -0.0889 -0.1958 -0.2844 0.0161 0.0758 56 N2 2px 0.1371 -0.5794 0.3928 0.0500 0.7260 0.0926 0.5232 0.2953 0.1202 0.0162 57 N2 2pz 0.0827 -0.5190 -0.1962 -0.2806 0.2617 0.0762 -0.4580 -0.2432 -0.2338 -0.1130 58 N2 2pz 0.1785 -0.7305 -0.2560 -0.1087 0.7905 -0.6385 0.5162 0.5504 0.2172 0.2024 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0389 0.0008 -0.0763 -0.0007 -0.0031 -0.0013 2.4268 -0.1015 2 FE 1s 0.1256 0.0000 0.0277 -0.0102 -0.0578 0.0004 2.4880 -0.1152 3 FE 1s -0.3187 0.0009 -0.1458 0.0182 0.1019 -0.0027 -1.5563 0.0928 4 FE 1s 2.2300 -0.0198 1.9685 -0.0406 -0.1881 0.0148 1.3391 -0.2315 5 FE 1s -0.9278 -0.0121 0.8124 -0.0852 -0.4802 0.0089 -0.5211 -1.9021 6 FE 1s 0.1974 0.0026 -0.2978 0.0299 0.1710 0.0013 0.1147 1.9271 7 FE 2px 0.0005 -0.1095 0.0020 1.7094 -0.2706 0.3158 0.0003 -0.0004 8 FE 2px 0.0001 -0.0235 0.0018 1.1641 -0.1841 0.2276 0.0002 -0.0003 9 FE 2px 0.0010 -0.0970 -0.0023 -0.6737 0.1062 -0.1482 -0.0001 0.0002 10 FE 2px -0.0041 0.5888 0.0014 0.0149 0.0133 1.4358 0.0007 -0.0042 11 FE 2px 0.0055 0.2546 0.0192 0.7429 -0.1554 -3.7497 -0.0015 0.0141 12 FE 2pz -0.0147 -0.0035 0.0537 0.2769 1.7356 -0.0160 -0.0172 0.0015 13 FE 2pz -0.0306 -0.0020 0.0146 0.1931 1.2080 -0.0118 -0.0327 -0.0014 14 FE 2pz 0.0834 0.0003 0.0303 -0.1202 -0.7454 0.0088 0.0720 0.0057 15 FE 2pz -0.7496 0.0101 -0.5578 0.1065 0.6042 -0.0193 -0.3185 -0.1887 16 FE 2pz -2.2077 0.0108 -1.1519 -0.0546 -0.3248 0.0039 -0.1722 0.2050 17 FE 3d0 0.0047 -0.0002 0.0095 0.0000 0.0012 0.0001 -0.0005 0.0011 18 FE 3d0 0.0204 0.0013 -0.1231 0.0069 0.0370 -0.0015 -0.0251 0.0130 19 FE 3d0 -1.5716 -0.0151 2.2559 -0.0675 -0.3594 0.0130 0.2595 -0.3468 20 FE 3d1+ 0.0003 0.0039 0.0002 -0.0042 0.0005 -0.0074 0.0000 0.0000 21 FE 3d1+ -0.0013 -0.0429 -0.0008 0.0489 -0.0073 0.0223 0.0002 0.0000 22 FE 3d1+ 0.0005 -0.1428 -0.0030 -0.1129 0.0224 0.4278 -0.0001 -0.0019 23 FE 3d2+ 0.0000 0.0021 -0.0001 0.0006 -0.0001 0.0000 -0.0001 0.0000 24 FE 3d2+ -0.0001 -0.0273 0.0006 -0.0255 0.0040 0.0118 0.0002 0.0002 25 FE 3d2+ -0.0083 1.0299 0.0111 0.4233 -0.0733 -1.0078 -0.0013 0.0042 26 FE 4f0 -0.0001 -0.0008 0.0004 -0.0016 -0.0058 0.0005 0.0085 0.0033 27 FE 4f1+ -0.0006 -0.0050 0.0002 -0.0017 -0.0007 0.0026 0.0000 0.0000 28 FE 4f2+ 0.0007 -0.0030 0.0000 0.0033 0.0002 -0.0068 0.0000 0.0001 29 FE 4f3+ -0.0130 0.0009 -0.0007 0.0005 -0.0039 -0.0005 0.0065 0.0027 30 H1 1s 0.1440 0.1364 0.1996 0.0144 -0.0175 0.0340 -0.0041 -0.0010 31 H1 1s -0.6886 -0.6535 -1.3964 0.3114 0.1102 -0.8647 -0.1415 0.0732 32 H2 1s 0.2794 -0.1440 0.3995 -0.0231 -0.0287 -0.0315 -0.0086 -0.0026 33 H2 1s -1.3293 0.6999 -2.8048 -0.2139 0.3816 0.8357 -0.2800 0.1416 34 O1 1s -0.1674 -0.1904 0.1449 -0.0693 0.0136 0.1374 -0.0491 0.0286 35 O1 1s -0.3048 -0.5017 0.5302 -0.2862 0.0868 0.5023 -0.1396 0.0612 36 O1 2px -0.0192 -0.0081 -0.0164 0.0329 -0.0086 -0.0052 -0.0157 -0.0055 37 O1 2px 0.1664 0.1199 0.2486 -0.1364 -0.0483 0.1084 0.1563 0.0221 38 O1 2px 0.3334 0.3426 1.5400 -0.7275 -0.0967 2.7722 0.1835 -0.2980 39 O23 1s -0.3430 0.1882 0.2974 0.0706 -0.0086 -0.1385 -0.0988 0.0590 40 O23 1s -0.6373 0.4896 1.0853 0.3030 0.0240 -0.5030 -0.2810 0.1283 41 O23 2px 0.0189 0.0144 0.0164 0.0095 0.0021 0.0409 0.0157 0.0054 42 O23 2px -0.1633 -0.0355 -0.2476 -0.0058 0.0698 -0.2506 -0.1563 -0.0213 43 O23 2px -0.3130 0.9480 -1.5659 -0.5534 0.3583 2.8667 -0.1807 0.2792 44 O23 2py 0.0330 -0.0182 0.0286 0.0330 0.0001 -0.0285 0.0273 0.0097 45 O23 2py -0.2837 0.1680 -0.4299 -0.1064 0.1425 0.2564 -0.2707 -0.0396 46 O23 2py -0.5385 -0.0979 -2.7030 -0.3660 0.4880 1.5081 -0.3123 0.4965 47 N1 1s 0.6478 0.0746 0.0540 0.0066 -0.0383 -0.1489 0.0211 0.1621 48 N1 2px 0.2500 0.9062 -0.1057 0.1176 -0.0044 -0.1693 0.0056 0.0478 49 N1 2px -0.5752 -2.2395 0.4540 -0.5131 0.0801 1.1801 0.0665 -0.2906 50 N1 2py 0.4386 -0.1158 -0.2011 -0.0288 0.0280 0.0541 0.0093 0.0787 51 N1 2py -1.0083 0.4797 0.8350 0.1555 -0.0346 -0.0377 0.1146 -0.4891 52 N1 2pz -0.7337 -0.4275 0.3219 0.0197 0.0037 -0.1213 0.0068 0.0357 53 N1 2pz 2.6496 0.9007 -1.2502 -0.0554 0.1934 0.6901 0.0482 -0.1723 54 N2 1s 0.3291 -0.0745 0.0266 -0.0151 -0.0150 0.1523 0.0105 0.0801 55 N2 2px -0.2486 0.3525 0.1180 0.0270 -0.0186 -0.0385 -0.0056 -0.0457 56 N2 2px 0.5700 -0.7000 -0.4872 -0.1163 0.0317 0.5599 -0.0656 0.2809 57 N2 2pz -0.3610 0.4278 0.1652 -0.0179 0.0079 0.1206 0.0031 0.0173 58 N2 2pz 1.3167 -0.8955 -0.6315 0.1033 0.0656 -0.6972 0.0243 -0.0828 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9914 1.9893 1.9850 1.9787 1.9780 1.9732 1.0080 0.9880 0.0200 0.0176 1 FE 2py 0.0615 -0.1148 -0.0884 0.0147 -0.0025 0.0205 0.0009 0.0024 -0.0278 0.0049 2 FE 2py 0.4035 -0.7593 -0.5925 0.1004 -0.0168 0.1414 0.0067 0.0172 -0.2263 0.0417 3 FE 2py 0.2216 -0.3760 -0.3393 0.0352 -0.0068 0.0573 -0.0106 -0.0067 0.0825 0.0019 4 FE 2py 0.0673 -0.0463 0.1153 -0.0250 0.0036 -0.0526 0.0159 -0.0066 0.3421 -0.1355 5 FE 2py 0.0341 -0.1451 0.2648 0.0497 -0.0048 0.0159 0.0527 0.0464 -0.0823 0.0081 6 FE 3d2- -0.0139 -0.0340 0.0379 -0.0663 0.0078 0.0652 -1.2168 0.3622 -0.1865 -0.0106 7 FE 3d2- -0.0075 -0.0380 0.0492 -0.0508 0.0063 0.0365 -0.3194 0.1007 0.1926 -0.0254 8 FE 3d2- 0.0149 -0.1059 0.1932 0.0336 -0.0030 0.0632 0.0911 0.0678 -0.0438 0.0713 9 FE 3d1- -0.0349 -0.0458 0.0592 0.0593 -0.0061 0.1158 -0.3841 -1.2144 0.1533 0.0832 10 FE 3d1- -0.0234 -0.0587 0.0829 0.0490 -0.0048 0.0632 -0.0928 -0.3149 -0.1122 -0.1549 11 FE 3d1- 0.0218 -0.0930 0.1725 0.0455 -0.0050 0.0409 0.0601 0.0691 -0.1604 0.0565 12 FE 4f3- -0.0010 0.0016 0.0017 -0.0005 -0.0035 -0.0001 0.0001 0.0001 -0.0025 0.0001 13 FE 4f2- 0.0011 0.0015 0.0022 0.0032 -0.0005 -0.0031 -0.0012 -0.0003 -0.0123 -0.0014 14 FE 4f1- 0.0015 0.0000 0.0003 -0.0009 0.0001 -0.0033 -0.0004 0.0001 0.0041 0.0008 15 H2 1s -0.1134 -0.1176 0.0242 -0.0108 -0.0007 -0.3416 -0.0348 -0.0467 0.0168 -0.5854 16 H2 1s -0.0260 0.0656 -0.1527 -0.0171 0.0005 -0.1576 -0.0700 -0.0676 0.0791 -0.6984 17 O1 2py 0.0319 -0.0200 0.0084 -0.5072 -0.2997 0.0416 0.0485 -0.0612 -0.6626 -0.1221 18 O1 2py 0.0228 -0.0098 -0.0091 -0.4241 -0.2535 0.0375 0.0416 -0.0599 0.3955 0.0936 19 O1 2py -0.0170 0.0858 -0.1625 -0.1082 -0.0740 -0.0087 -0.0381 -0.0435 0.1893 0.0380 20 O23 1s 0.5533 0.2949 0.0546 0.0434 -0.0043 -0.0658 -0.0806 -0.0699 -0.2105 -0.3861 21 O23 1s -0.6734 -0.2713 -0.1991 -0.1229 0.0126 0.1355 0.1258 0.0955 0.1271 0.2525 22 O23 2px -0.0409 0.0671 -0.0323 0.3394 -0.6611 0.3154 0.0040 0.1035 0.7396 -0.4592 23 O23 2px -0.0516 0.0580 -0.0480 0.2788 -0.5576 0.2574 0.0132 0.1050 -0.3864 0.0480 24 O23 2px 0.0044 -0.0045 0.0296 0.0591 -0.1560 0.0514 0.0300 0.0360 -0.1816 -0.0158 25 O23 2py -0.0093 0.0700 -0.0513 -0.1758 0.3832 0.6200 0.1032 0.0575 -0.0413 -1.0443 26 O23 2py -0.0444 0.0752 -0.1116 -0.1536 0.3230 0.5114 0.1058 0.0624 0.1173 0.2740 27 O23 2py -0.0281 0.1622 -0.2769 -0.0556 0.0923 0.0713 -0.0243 -0.0243 0.0618 0.0530 28 N1 1s 0.0220 -0.0935 0.1661 0.0227 -0.0019 0.0273 0.0215 0.0234 -0.0465 -0.0050 29 N1 2px -0.0567 0.2329 -0.4262 -0.0575 0.0000 -0.0673 -0.0724 -0.0625 0.1050 0.0041 30 N1 2px -0.0552 0.2422 -0.4405 -0.0490 0.0064 -0.0783 -0.1040 -0.1012 0.0686 -0.0666 31 N1 2py -0.0957 0.3978 -0.7269 -0.0929 0.0102 -0.1169 -0.1163 -0.1170 0.1681 -0.0004 32 N1 2py -0.1305 0.4861 -0.8971 -0.1090 0.0072 -0.1306 -0.2004 -0.1876 0.1339 -0.0816 33 N1 2pz -0.0814 0.3315 -0.6057 -0.0668 0.0050 -0.0965 -0.0945 -0.0991 0.1035 -0.0047 34 N1 2pz -0.0890 0.3611 -0.6636 -0.1074 0.0098 -0.1018 -0.1534 -0.1425 0.2045 -0.0679 35 N2 2py 0.0012 -0.0026 0.0053 0.0024 -0.0030 -0.0002 0.0045 -0.0044 -0.0068 -0.0038 36 N2 2py -0.0178 0.0339 -0.0678 -0.0116 0.0027 0.0025 -0.0101 -0.0062 0.0071 0.0170 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0128 0.0100 0.0079 0.0058 0.0036 0.0027 0.0022 0.0019 0.0019 0.0015 1 FE 2py -0.0005 -0.0712 -0.0375 -0.0541 0.0240 -0.1270 -0.0057 -0.0143 0.0105 0.0485 2 FE 2py -0.0039 -0.6232 -0.3364 -0.5113 0.2434 -1.3944 -0.0831 -0.1794 0.1282 0.6699 3 FE 2py 0.0027 0.3902 0.2735 0.4456 -0.2495 1.7223 0.1147 0.2260 -0.1799 -0.9647 4 FE 2py 0.0045 0.8726 0.4729 0.5425 0.5413 -0.5610 -0.5743 0.2968 0.1577 0.6333 5 FE 2py -0.0004 0.1078 -0.2239 -0.0145 -0.3656 -0.0705 0.0215 -0.0547 0.0512 0.0994 6 FE 3d2- 0.0010 0.4055 -0.0322 -0.6558 0.1071 0.1711 0.0323 -0.0076 -0.0029 0.1019 7 FE 3d2- -0.0013 -0.6402 0.2046 1.4477 -0.0797 -0.5417 -0.0188 -0.0512 0.0209 -0.2468 8 FE 3d2- -0.0022 -0.2574 -0.2808 -0.0835 0.0088 0.3406 0.1544 -0.0837 -0.0052 0.7047 9 FE 3d1- -0.0004 0.1084 -0.7389 0.0981 -0.0005 0.1053 -0.0525 0.0560 -0.0085 0.0347 10 FE 3d1- 0.0009 -0.2026 1.5133 -0.0145 0.2888 -0.4256 0.2673 -0.2766 0.0312 0.0168 11 FE 3d1- -0.0004 -0.0360 -0.0420 -0.1228 -0.0830 0.3299 0.2548 -0.1213 -0.0258 0.5740 12 FE 4f3- -0.0220 -0.0080 -0.0068 -0.0092 0.0092 -0.1099 0.7254 1.0594 0.5771 0.0238 13 FE 4f2- -0.0015 0.0072 -0.0055 0.0168 0.0220 -0.1701 0.9602 -0.1540 -0.9363 -0.2055 14 FE 4f1- -0.0005 0.0043 -0.0242 0.0176 0.0179 -0.0035 0.5435 -0.8334 0.8732 -0.4053 15 H2 1s 0.0008 -0.1156 0.0425 -0.2143 -0.0569 -0.3337 -0.3478 0.2758 -0.0610 -1.1476 16 H2 1s 0.0012 -0.1085 0.0422 -0.1460 0.0292 -0.2999 -0.4273 0.3483 -0.1144 -0.7239 17 O1 2py 0.5385 0.1797 -0.0557 0.2724 -0.0185 -0.0899 -0.0251 0.0144 0.0071 0.0239 18 O1 2py -0.5083 -0.1924 0.1294 -0.4795 0.0306 0.2100 0.0931 -0.0448 -0.0087 -0.0502 19 O1 2py -0.3252 -0.1378 0.1739 -0.1949 0.1182 0.0002 0.0276 -0.0499 -0.0997 -0.3197 20 O23 1s -0.0013 -0.9840 0.2048 -0.2447 -0.5379 1.1623 -0.0955 0.1744 0.0542 0.4942 21 O23 1s 0.0015 -0.0702 -0.0736 -0.1778 -0.4660 1.1787 -0.3677 0.3237 0.1635 0.7422 22 O23 2px 0.9341 0.0041 -0.1159 -0.2124 0.0805 0.0592 0.1437 -0.0963 0.0149 0.2097 23 O23 2px -0.8799 0.0905 -0.1766 0.2255 -0.1727 -0.1629 -0.5025 0.3904 -0.0465 -0.6894 24 O23 2px -0.5640 -0.0367 -0.1287 0.0624 0.0014 0.1133 -0.1490 0.0112 -0.0589 0.0965 25 O23 2py -0.5364 0.3766 -0.3075 0.1773 0.0997 -0.0723 0.1738 -0.1663 0.0261 0.4095 26 O23 2py 0.5073 -0.2382 -0.0523 -0.5686 -0.2349 0.1361 -0.6704 0.5947 -0.0966 -1.2925 27 O23 2py 0.3253 -0.3499 0.1228 -0.2855 0.2425 0.1641 -0.0136 0.2026 -0.1420 -0.4676 28 N1 1s -0.0004 -0.0756 -0.0579 0.0022 0.3442 0.0672 -0.0188 0.0198 -0.0071 -0.1036 29 N1 2px -0.0178 0.0924 0.1423 0.0918 -0.5548 -0.1663 0.0332 -0.0383 0.0105 0.1449 30 N1 2px 0.0117 0.0976 0.4618 0.3213 0.9667 -0.0224 -0.0679 0.1353 0.0046 -0.1414 31 N1 2py 0.0122 0.2230 0.3026 0.0749 -0.9695 -0.3106 0.0444 -0.0723 0.0339 0.3036 32 N1 2py -0.0055 -0.1552 0.7015 0.4987 1.7106 0.1126 -0.1142 0.0546 -0.0305 -0.2197 33 N1 2pz 0.0012 0.1827 0.2594 0.0482 -0.7725 -0.2153 0.0682 -0.0831 0.0347 0.2881 34 N1 2pz 0.0007 -0.0644 0.5449 0.4565 1.3879 -0.0231 -0.1268 0.0492 0.0566 -0.1064 35 N2 2py -0.0105 0.0317 0.0286 -0.0414 -0.0033 -0.0111 -0.0041 -0.0007 0.0093 0.0274 36 N2 2py 0.0053 -0.1633 -0.0492 -0.0295 0.0241 0.0668 0.0605 -0.0086 0.0265 0.0165 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0040 -0.0010 -0.0004 -0.0009 -0.0060 -0.0002 0.0052 0.0047 -0.0171 0.0046 2 FE 2py 0.1310 -0.0950 -0.0552 -0.0220 -0.1475 -0.0040 -0.1731 0.1533 0.1350 0.0112 3 FE 2py -0.2379 0.2188 0.0436 0.0438 0.3009 0.0074 0.3038 -0.3622 -0.2940 -0.0155 4 FE 2py 2.1169 -1.4856 0.7273 0.0099 -0.0650 -0.0220 -0.3504 1.2762 0.4105 0.4241 5 FE 2py -0.1425 -0.1321 -0.1260 0.0235 0.0516 -0.0328 -0.5185 1.0912 -0.7684 -0.8242 6 FE 3d2- 0.0772 0.0107 0.1482 0.0090 0.0399 -0.0044 -0.0186 0.1460 -0.1095 -0.0139 7 FE 3d2- -0.5511 0.0589 -0.6809 -0.0549 -0.2682 0.0186 -0.0416 -0.6673 0.6040 0.0870 8 FE 3d2- 0.3321 0.8332 1.7433 0.1209 0.5648 -0.0673 0.7912 2.1859 -3.4998 -0.3582 9 FE 3d1- 0.3295 -0.0262 0.0223 0.0105 0.0704 0.0030 0.0939 -0.0706 0.0316 -0.0392 10 FE 3d1- -1.5468 0.2915 -0.2755 -0.0813 -0.5144 -0.0119 -0.4502 0.2706 -0.0753 0.2143 11 FE 3d1- 0.7428 0.9608 -0.9479 0.1456 1.1158 0.0382 -0.1155 -2.3844 0.4709 -0.0513 12 FE 4f3- -0.0246 0.0026 0.0003 0.0076 -0.0025 -0.0612 0.0009 0.0003 0.0009 0.0004 13 FE 4f2- 0.2680 -0.1847 0.0146 -0.0026 -0.0152 0.0002 0.0024 0.0767 0.0202 -0.0170 14 FE 4f1- 0.2415 -0.1155 0.1132 0.0053 0.0271 0.0000 0.0218 0.0152 0.0250 0.0237 15 H2 1s 0.7853 0.8957 -0.2227 0.0129 0.0744 -0.0128 0.0057 0.2093 -0.6368 -0.6241 16 H2 1s -0.1056 -2.2343 1.2155 0.2810 1.7914 0.0366 0.9387 -1.0331 0.4689 2.6539 17 O1 2py 0.0258 0.0961 0.2759 0.1584 -0.1321 -0.1699 0.2463 0.0430 0.1188 -0.0328 18 O1 2py -0.1286 -0.1407 -0.7762 -0.3824 0.3671 0.4646 -0.7178 -0.3004 -0.2624 0.1420 19 O1 2py -0.3019 0.3804 -0.2639 0.7638 -0.3146 -1.1876 0.7817 -1.6943 1.9527 0.1813 20 O23 1s 1.4985 -0.6979 0.2542 -0.1690 -1.1484 -0.0042 -0.1840 0.9878 1.1284 -0.0487 21 O23 1s 2.5206 -1.4700 0.3343 -0.4049 -2.7436 -0.0152 -0.6111 2.4521 2.5878 -0.4856 22 O23 2px -0.2110 0.1787 -0.3950 0.2752 -0.1902 -0.3054 -0.3169 -0.0396 -0.0161 0.0601 23 O23 2px 1.0500 -0.6490 1.2832 -0.6433 0.6179 0.8266 1.0285 0.4003 -0.0887 -0.1721 24 O23 2px 0.5095 -0.0862 0.6513 1.5168 0.3186 -2.2041 -0.1720 0.9855 -1.7927 1.4680 25 O23 2py -0.3116 0.5034 -0.1206 -0.2482 -0.4271 0.1734 -0.0803 0.0431 0.1983 0.0387 26 O23 2py 1.5581 -1.4118 0.6401 0.6667 1.3964 -0.4734 0.4083 0.0245 -0.6478 -0.0109 27 O23 2py 0.2797 0.6341 0.6605 -0.7465 0.7193 1.2901 1.1127 -1.5157 0.7216 2.8672 28 N1 1s -0.0553 -0.0009 -0.0423 -0.0065 -0.0209 -0.0020 0.0152 -0.0163 -0.1227 1.1883 29 N1 2px 0.0330 0.2764 0.4494 0.8528 0.1991 0.7050 -0.6210 0.0251 0.1523 -0.3877 30 N1 2px 0.2331 -0.2680 -0.3300 0.4466 -0.0408 0.8298 -0.9145 -0.8170 1.2398 0.8245 31 N1 2py 0.1559 0.0262 0.3083 -0.5085 -0.2691 -0.4116 -0.1559 -0.5395 -0.6276 -0.1013 32 N1 2py -0.1084 -0.4196 0.0930 -0.3957 -0.8071 -0.4679 -0.2762 -0.3255 0.1350 0.5013 33 N1 2pz 0.0398 0.2061 -0.5595 0.0851 0.5928 -0.0003 0.6633 0.6134 0.2825 0.7265 34 N1 2pz -0.0739 -0.3507 -0.0990 -0.0402 -0.2580 -0.0013 0.7966 1.0832 0.3448 -0.7280 35 N2 2py 0.0494 -0.2186 -0.2454 0.3826 -0.5180 0.4256 0.4469 -0.2764 -0.4542 0.3155 36 N2 2py -0.2566 0.0337 0.3236 0.1957 -0.4842 0.4646 0.6364 0.5624 -1.0166 -0.5070 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0730 -0.0035 0.0599 -0.1055 1.7316 0.3127 2 FE 2py -0.0217 -0.0010 0.0102 -0.0211 1.1793 0.2259 3 FE 2py 0.1134 -0.0012 0.0583 -0.0977 -0.6822 -0.1483 4 FE 2py -0.4695 -0.0186 0.4239 0.5795 0.0116 1.4453 5 FE 2py -0.1758 0.0034 -0.3413 0.2710 0.7501 -3.7430 6 FE 3d2- -0.0376 0.0003 -0.0010 -0.0020 -0.0006 0.0012 7 FE 3d2- 0.1959 0.0003 -0.0463 0.0281 0.0267 -0.0178 8 FE 3d2- 0.0991 -0.0281 1.2607 -1.0343 -0.4289 1.0270 9 FE 3d1- -0.0109 0.0005 0.0054 0.0030 -0.0045 -0.0073 10 FE 3d1- 0.0940 -0.0011 -0.0619 -0.0394 0.0503 0.0211 11 FE 3d1- -0.6388 0.0070 0.1220 -0.1543 -0.1130 0.4204 12 FE 4f3- 0.0000 0.0387 0.0002 0.0007 -0.0015 -0.0005 13 FE 4f2- 0.0191 0.0008 -0.0128 0.0040 -0.0033 0.0066 14 FE 4f1- -0.0195 0.0000 0.0010 -0.0031 -0.0032 0.0036 15 H2 1s -0.2883 0.0333 -0.6368 -0.2454 -0.0309 -0.0560 16 H2 1s 1.1635 -0.1665 3.6277 1.1712 -0.4882 1.4817 17 O1 2py 0.0120 -0.0078 -0.0174 0.0122 -0.0049 0.0287 18 O1 2py -0.0928 -0.0191 0.0516 -0.0654 0.0285 -0.2002 19 O1 2py 0.2774 0.4073 -0.2504 0.4998 -0.1714 0.9850 20 O23 1s -0.0076 0.0092 -0.4202 0.3296 0.1202 -0.2357 21 O23 1s -0.1649 0.0504 -1.7217 0.8642 0.5064 -0.8646 22 O23 2px -0.0080 -0.0155 0.0004 -0.0176 0.0331 -0.0287 23 O23 2px 0.0792 -0.0319 0.1524 0.1614 -0.1327 0.2651 24 O23 2px 0.3073 0.5928 2.4207 -0.1176 -0.4480 1.5389 25 O23 2py 0.0108 0.0098 -0.0318 -0.0059 0.0478 0.0071 26 O23 2py -0.0489 0.0013 0.3692 0.1497 -0.1727 0.0594 27 O23 2py 1.0798 -0.5460 3.6149 0.7795 -1.1236 4.6442 28 N1 1s 1.2292 0.0152 -1.2031 0.1480 0.0228 -0.2680 29 N1 2px 0.7271 1.0128 0.0406 -0.1090 -0.0308 0.0484 30 N1 2px -1.0256 -1.7775 -0.2940 0.4677 0.1560 -0.0305 31 N1 2py 0.1832 -0.5831 -0.1808 0.7714 0.0752 -0.1018 32 N1 2py -0.0888 1.0308 0.1606 -1.6803 -0.3245 1.1249 33 N1 2pz -0.4903 0.0007 -0.1822 -0.7377 0.0346 -0.2119 34 N1 2pz 1.0016 -0.0071 0.3192 1.5475 -0.1578 1.2106 35 N2 2py -0.5303 0.5800 -0.0677 0.4904 0.0673 -0.0995 36 N2 2py 0.8323 -1.0193 0.2332 -1.2649 -0.3033 0.6027 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9905 1.9893 1.9854 1.9852 1.9740 1.9718 1.9011 1.0081 0.9244 1 FE 1s -0.5929 0.0248 -0.0700 -0.1095 0.0783 -0.1037 -0.0030 -0.0009 -0.0005 0.0054 2 FE 1s -1.0473 0.0459 -0.1309 -0.2120 0.1522 -0.2075 -0.0058 -0.0014 -0.0010 0.0084 3 FE 1s -0.6852 0.0373 -0.1073 -0.1677 0.1193 -0.1790 -0.0054 -0.0017 -0.0017 0.0291 4 FE 1s -0.0340 0.0360 -0.1015 -0.1168 0.0835 0.5201 0.0139 0.0026 0.0092 -0.1533 5 FE 1s -0.0367 -0.1571 0.4552 0.5796 -0.4014 -0.8821 -0.0133 -0.0002 -0.0037 0.0878 6 FE 1s 0.0164 0.0160 -0.0505 -0.0903 0.0660 0.0117 0.0008 0.0002 0.0003 -0.0079 7 FE 2px -0.0002 -0.1253 -0.0500 -0.0427 -0.0672 0.0004 -0.0285 -0.0005 0.0023 0.0001 8 FE 2px -0.0015 -0.8283 -0.3300 -0.2873 -0.4507 0.0030 -0.1963 -0.0040 0.0170 0.0006 9 FE 2px -0.0008 -0.4308 -0.1704 -0.1623 -0.2506 0.0010 -0.0758 -0.0040 -0.0087 -0.0004 10 FE 2px 0.0002 -0.0203 -0.0087 -0.0014 -0.0006 -0.0051 0.2052 -0.0014 -0.0913 -0.0041 11 FE 2px -0.0006 -0.1541 -0.0885 0.2447 0.3069 0.0015 -0.0712 0.0262 0.0987 0.0044 12 FE 2pz -0.0024 -0.0569 0.1208 -0.0612 0.0553 0.0241 0.0012 0.0000 0.0000 0.0010 13 FE 2pz -0.0157 -0.3769 0.7976 -0.4100 0.3694 0.1652 0.0084 -0.0001 -0.0001 0.0068 14 FE 2pz -0.0009 -0.1904 0.3938 -0.2610 0.2267 0.0968 0.0043 0.0000 0.0003 -0.0064 15 FE 2pz -0.0640 -0.0986 0.2990 0.4689 -0.3413 -0.3482 -0.0106 -0.0019 -0.0071 0.1328 16 FE 2pz -0.0394 -0.0219 0.0726 0.1521 -0.1132 0.0990 0.0008 -0.0002 -0.0002 0.0056 17 FE 3d0 0.0008 -0.0045 0.0126 0.0096 -0.0068 -0.0805 -0.0014 0.0084 0.0569 -1.2638 18 FE 3d0 0.0019 -0.0011 0.0017 -0.0101 0.0077 -0.0270 0.0001 0.0034 0.0165 -0.3880 19 FE 3d0 0.0540 0.0802 -0.2440 -0.3831 0.2761 0.2544 0.0063 0.0009 0.0029 -0.0720 20 FE 3d1+ 0.0014 -0.0199 -0.0114 0.0455 0.0554 0.0044 -0.1101 -0.8834 -0.8853 -0.0459 21 FE 3d1+ -0.0008 -0.0328 -0.0197 0.0579 0.0745 0.0010 -0.0781 -0.3022 -0.2376 -0.0128 22 FE 3d1+ -0.0001 -0.1439 -0.0839 0.2349 0.2948 0.0029 -0.1523 0.0336 0.1991 0.0094 23 FE 3d2+ 0.0014 0.0078 0.0059 -0.0256 -0.0348 -0.0032 0.1218 -0.8482 0.9081 0.0342 24 FE 3d2+ -0.0002 0.0193 0.0112 -0.0397 -0.0490 -0.0032 0.0780 -0.2871 0.2422 0.0100 25 FE 3d2+ 0.0005 -0.0187 -0.0107 0.0242 0.0318 -0.0020 0.0461 -0.0062 -0.0232 -0.0009 26 FE 4f0 0.0002 -0.0003 -0.0009 0.0000 0.0011 0.0037 -0.0003 0.0001 0.0002 -0.0008 27 FE 4f1+ 0.0001 -0.0012 -0.0025 -0.0003 -0.0011 -0.0001 -0.0011 0.0002 0.0003 0.0000 28 FE 4f2+ -0.0001 0.0002 0.0011 -0.0003 -0.0014 0.0000 -0.0026 0.0001 0.0007 0.0001 29 FE 4f3+ -0.0001 -0.0005 -0.0002 -0.0009 0.0004 0.0034 0.0001 0.0000 0.0000 -0.0006 30 O1 2pz -0.0197 -0.0540 -0.0616 0.0398 0.0262 0.3090 0.4666 0.0134 -0.1056 -0.0513 31 O1 2pz -0.0155 -0.0581 -0.0581 0.0540 0.0474 0.2514 0.3756 0.0114 -0.0994 -0.0427 32 O1 2pz 0.0326 0.1162 -0.1257 -0.3474 0.0343 0.2002 0.1004 -0.0157 -0.0728 -0.0409 33 O23 2pz -0.0391 0.0901 -0.0228 -0.0136 -0.0519 0.6546 -0.4402 -0.0122 0.1122 -0.0890 34 O23 2pz -0.0305 0.0871 -0.0102 -0.0321 -0.0692 0.5339 -0.3551 -0.0108 0.1048 -0.0728 35 O23 2pz 0.0652 0.0461 -0.3606 -0.3713 0.4788 0.4075 -0.0880 0.0167 0.0772 -0.0710 36 N1 1s -0.0214 -0.0640 0.0457 0.1696 0.0029 -0.0220 -0.0239 0.0040 0.0202 0.0078 37 N1 2px 0.0470 0.1501 -0.1115 -0.4147 -0.0021 0.0570 0.0667 -0.0249 -0.0584 -0.0161 38 N1 2px 0.0468 0.2466 -0.0598 -0.5594 -0.1801 0.0813 0.0708 -0.0275 -0.1502 -0.0298 39 N1 2py 0.0814 0.2703 -0.1872 -0.7298 -0.0189 0.0994 0.0938 -0.0091 -0.1015 -0.0278 40 N1 2py 0.0808 0.2558 -0.2009 -0.7100 0.0115 0.1392 0.1135 -0.0331 -0.1318 -0.0458 41 N1 2pz 0.0657 0.2192 -0.1469 -0.5899 -0.0217 0.0686 0.0780 -0.0217 -0.0809 -0.0368 42 N1 2pz 0.0745 0.2601 -0.1696 -0.6862 -0.0429 0.1241 0.1112 -0.0304 -0.1472 -0.0283 43 N2 1s -0.0105 0.0297 0.0580 -0.0100 -0.1173 -0.0117 0.0236 -0.0040 -0.0207 0.0026 44 N2 2px -0.0459 0.1452 0.2808 -0.0523 -0.5831 -0.0606 0.1126 -0.0200 -0.1191 0.0082 45 N2 2px -0.0453 0.1778 0.3027 -0.1025 -0.6485 -0.0848 0.1301 -0.0424 -0.1924 0.0141 46 N2 2pz 0.0320 -0.1062 -0.1970 0.0441 0.4138 0.0365 -0.0770 0.0217 0.0830 -0.0130 47 N2 2pz 0.0364 -0.1269 -0.2324 0.0640 0.4883 0.0650 -0.1088 0.0303 0.1489 -0.0040 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0229 0.0181 0.0136 0.0101 0.0080 0.0053 0.0050 0.0044 0.0035 0.0034 1 FE 1s 0.2183 -0.0011 -0.0046 -0.1336 0.0041 0.3568 0.1196 -0.0854 -0.0111 0.1144 2 FE 1s 0.5972 -0.0052 -0.0173 -0.4027 0.0093 1.2389 0.4251 -0.3518 -0.0410 0.4231 3 FE 1s 0.1696 0.0067 0.0097 -0.0407 0.0118 -0.3603 -0.1581 0.3060 0.0169 -0.1517 4 FE 1s -2.1021 -0.0077 0.0399 1.6770 -0.0826 -3.9116 -1.1811 0.1949 0.1474 -2.0179 5 FE 1s 3.6701 -0.0559 0.1213 -5.4268 0.1234 -4.3046 -0.9664 -3.3426 -0.2700 6.6342 6 FE 1s 0.0619 -0.0043 0.0109 -0.2271 0.0053 -0.5918 -0.1524 -0.2583 0.0011 0.1396 7 FE 2px -0.0001 -0.0384 0.0347 -0.0021 -0.0315 -0.0349 0.1145 0.0082 -0.0471 -0.0046 8 FE 2px -0.0010 -0.3167 0.2954 -0.0186 -0.2820 -0.3337 1.1034 0.0798 -0.4852 -0.0482 9 FE 2px 0.0009 0.0985 -0.1312 0.0162 0.2124 0.3131 -1.0322 -0.0749 0.5466 0.0536 10 FE 2px 0.0030 0.8334 -0.8127 0.0612 0.9995 0.4884 -1.5142 -0.0893 1.2071 0.0644 11 FE 2px 0.0022 -0.0564 -0.1281 -0.0024 -0.1851 0.1755 -0.6011 -0.0523 -0.3315 -0.0150 12 FE 2pz -0.0026 -0.0009 0.0014 -0.0778 0.0031 -0.0883 -0.0220 -0.0646 0.0017 0.0202 13 FE 2pz -0.0250 -0.0075 0.0121 -0.6741 0.0271 -0.8454 -0.2099 -0.6415 0.0168 0.2150 14 FE 2pz -0.0497 0.0045 -0.0089 0.4528 -0.0196 0.7430 0.1855 0.5560 -0.0136 -0.2510 15 FE 2pz 0.5324 0.0315 -0.0565 1.3476 -0.0222 3.2883 0.8267 1.6567 0.0263 -1.3518 16 FE 2pz -0.6286 0.0158 -0.0332 1.1930 -0.0273 1.4265 0.3382 0.9194 0.0362 -1.1312 17 FE 3d0 -0.1501 -0.0010 0.0033 -0.4103 0.0143 0.0754 -0.0359 0.7162 -0.0122 0.0835 18 FE 3d0 0.0739 -0.0012 -0.0045 0.6612 -0.0250 -0.3153 0.0502 -1.8091 0.0328 -0.2031 19 FE 3d0 -0.6407 -0.0054 0.0102 0.3731 -0.0130 -0.9782 -0.2519 -0.2983 0.0179 -0.2527 20 FE 3d1+ 0.0064 -0.2215 -0.5547 -0.0249 -0.5907 0.0239 -0.0937 -0.0041 0.1475 0.0029 21 FE 3d1+ -0.0133 0.4192 0.9961 0.0518 1.3184 -0.1399 0.4773 0.0322 -0.2579 -0.0043 22 FE 3d1+ -0.0014 -0.2858 0.4468 -0.0298 -0.5728 -0.0610 0.1693 0.0021 -0.2680 -0.0168 23 FE 3d2+ 0.0063 -0.3328 -0.5401 0.0169 0.4941 -0.0762 0.2165 0.0197 -0.1157 -0.0072 24 FE 3d2+ -0.0086 0.3932 0.9251 -0.0316 -1.0299 0.2220 -0.6716 -0.0590 0.1979 0.0139 25 FE 3d2+ -0.0003 0.2719 0.0965 0.0063 0.0504 0.0582 -0.1379 -0.0075 0.0945 -0.0004 26 FE 4f0 -0.0068 -0.0012 0.0013 -0.0018 0.0001 -0.0214 0.0061 -0.0965 -0.0032 -0.0182 27 FE 4f1+ -0.0007 -0.0043 0.0045 -0.0051 0.0062 -0.0015 -0.0517 -0.0133 0.0069 0.0060 28 FE 4f2+ 0.0005 -0.0002 -0.0061 0.0057 0.0115 0.0323 -0.0400 0.0113 0.0308 -0.0016 29 FE 4f3+ -0.0027 0.0024 -0.0042 0.0022 0.0046 0.0599 -0.0014 -0.0239 0.0146 -0.0183 30 O1 2pz 0.4373 -0.6140 0.2973 0.1906 0.1753 -0.1119 -0.3543 0.1913 0.0183 0.0155 31 O1 2pz -0.1411 0.3463 -0.1693 -0.1956 0.0130 0.2488 0.8294 -0.2994 -0.1736 -0.0006 32 O1 2pz -0.5454 0.1202 -0.0250 0.3862 -0.0054 0.1229 0.9013 0.0833 -0.2008 -0.6579 33 O23 2pz 0.8712 0.6265 -0.2768 0.3317 -0.1997 -0.4995 0.1280 0.4423 -0.0212 0.0210 34 O23 2pz -0.2758 -0.3506 0.1434 -0.3530 0.0201 1.1452 -0.3408 -0.7431 0.1690 0.0333 35 O23 2pz -1.0867 -0.1173 -0.0100 0.7998 -0.0142 0.9780 -0.5724 -0.0042 0.2779 -1.2736 36 N1 1s 0.0884 -0.0261 0.0261 -0.1461 -0.0061 -0.0435 0.0753 -0.0248 0.2180 -0.2686 37 N1 2px -0.1933 0.1234 0.0083 0.2578 0.0683 0.0487 -0.1360 0.0721 -0.3615 0.4047 38 N1 2px -0.2469 0.0189 -0.0310 0.3250 0.4313 -0.0573 0.1740 0.1772 0.6143 -0.9494 39 N1 2py -0.3325 0.0594 -0.1428 0.4452 0.1065 0.0730 -0.2143 0.1279 -0.6059 0.7021 40 N1 2py -0.4266 0.2126 0.0347 0.5503 0.4443 -0.0810 0.2509 0.2965 0.9924 -1.6497 41 N1 2pz -0.2455 0.0868 -0.0350 0.4512 0.0811 0.0531 -0.1865 -0.0214 -0.4932 0.5966 42 N1 2pz -0.3317 0.1678 -0.0796 0.2888 0.5148 0.1190 0.1948 0.1751 0.8786 -1.3692 43 N2 1s 0.0441 0.0261 -0.0222 -0.0729 0.0173 0.0101 -0.0870 -0.0261 -0.1937 -0.1498 44 N2 2px 0.1924 0.1150 -0.1068 -0.2519 0.1684 0.0546 -0.2650 -0.1154 -0.6296 -0.4536 45 N2 2px 0.2433 0.1849 0.0214 -0.2797 0.6185 -0.0803 0.3662 -0.1091 1.0147 1.0366 46 N2 2pz -0.1221 -0.0877 0.0247 0.2215 -0.1147 -0.0512 0.2042 0.0206 0.4396 0.3314 47 N2 2pz -0.1637 -0.1636 0.0698 0.1093 -0.5172 0.1184 -0.1644 0.0475 -0.7649 -0.7496 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.0038 -0.0368 0.3643 -0.0685 0.2710 0.0497 0.7008 -0.0105 -0.0104 -0.0217 2 FE 1s 0.0307 -0.1463 1.5652 -0.3124 1.2011 0.2241 3.5094 -0.0509 -0.0528 -0.0929 3 FE 1s -0.0841 0.0820 -1.3806 0.3415 -1.1654 -0.2286 -4.4059 0.0615 0.0585 -0.0580 4 FE 1s 0.3583 0.3096 -0.1767 -0.3277 0.7118 0.1801 7.6371 -0.0614 -0.1521 -0.8860 5 FE 1s 1.2477 1.6708 -6.2146 -0.1281 -2.5929 -0.2400 9.7219 -0.2750 0.0716 2.0449 6 FE 1s 0.1187 0.1473 -0.5007 -0.0125 -0.1113 -0.0046 1.1528 -0.0075 -0.0415 -0.7550 7 FE 2px -0.0131 -0.0059 -0.0029 -0.0248 0.0106 -0.0882 0.0002 0.0003 -0.0107 0.0003 8 FE 2px -0.1618 -0.0541 -0.0252 -0.2867 0.1322 -1.1432 0.0000 -0.0517 -0.1676 0.0035 9 FE 2px 0.2178 0.0948 0.0369 0.4278 -0.1925 1.6582 0.0011 0.0571 0.3968 -0.0123 10 FE 2px -0.3735 -0.3952 -0.1156 -1.0771 0.4168 -3.4419 -0.0254 0.3222 -2.9919 0.1297 11 FE 2px 0.0229 -0.0701 0.0037 -0.0939 0.0504 -0.4684 -0.0095 -0.2494 -0.1002 -0.0004 12 FE 2pz -0.0204 -0.0251 0.0850 0.0005 0.0365 0.0056 -0.0370 0.0003 0.0000 -0.0014 13 FE 2pz -0.2405 -0.3024 0.9999 -0.0018 0.4509 0.0676 -0.6039 0.0085 0.0045 0.0427 14 FE 2pz 0.3338 0.4237 -1.4018 -0.0145 -0.6439 -0.0893 1.1366 -0.0162 -0.0074 -0.0041 15 FE 2pz -0.9232 -1.1393 3.6113 0.2941 1.4679 0.1227 -7.2132 0.1050 0.0261 -0.9080 16 FE 2pz -0.3709 -0.4720 1.6336 0.0577 0.5712 0.0388 -3.0787 0.0643 0.0277 0.4136 17 FE 3d0 -0.0152 -0.0276 0.1132 0.0166 0.1308 0.0107 -0.2034 0.0056 -0.0084 -0.2149 18 FE 3d0 0.0961 0.1384 -0.4811 -0.0736 -0.4389 -0.0339 1.0565 -0.0264 0.0304 0.8718 19 FE 3d0 0.2325 0.2513 -0.6681 -0.0598 0.0120 0.0136 1.5919 0.0398 -0.1366 -2.5592 20 FE 3d1+ -0.0115 0.0004 0.0004 -0.0338 0.0164 -0.1551 0.0041 0.1945 0.0370 0.0008 21 FE 3d1+ 0.0499 0.0192 0.0012 0.1528 -0.0700 0.6337 -0.0180 -0.7930 -0.0601 -0.0080 22 FE 3d1+ 0.2193 0.1963 0.1225 0.3378 -0.0627 0.2492 0.1071 2.6196 3.7742 -0.1169 23 FE 3d2+ -0.0005 0.0206 0.0026 0.0345 -0.0153 0.1365 0.0017 0.1980 0.0472 0.0020 24 FE 3d2+ -0.0028 -0.0746 -0.0125 -0.1271 0.0540 -0.4897 -0.0069 -0.7189 -0.2658 -0.0024 25 FE 3d2+ -0.0838 0.0180 0.0056 -0.0911 0.0328 -0.1367 0.0461 3.2441 0.2134 0.0445 26 FE 4f0 0.4540 0.4079 -0.4797 -0.1552 1.1438 0.1063 -0.2053 0.0019 0.0005 0.0588 27 FE 4f1+ -0.2413 1.1821 0.3327 0.6029 -0.0843 -0.2220 0.0023 -0.0262 -0.0947 0.0016 28 FE 4f2+ -1.0966 0.2844 -0.2231 -0.7401 0.1173 0.2610 -0.0048 -0.0672 0.1536 -0.0085 29 FE 4f3+ -0.6712 -0.5017 -0.3958 0.9598 0.4297 -0.0925 0.0956 -0.0009 0.0074 0.0995 30 O1 2pz -0.0301 -0.0437 0.0617 -0.0626 0.0719 -0.1061 -0.0013 0.1363 -0.2748 0.2046 31 O1 2pz 0.0878 0.0937 -0.0633 0.2798 -0.1829 0.5865 -0.3603 -0.3951 0.9915 -0.6095 32 O1 2pz -0.0651 0.0237 0.2728 0.1084 0.0048 0.9543 -0.6796 -0.9044 -0.8149 -0.2709 33 O23 2pz 0.0058 0.0008 0.1568 0.0504 0.0933 0.1290 -0.0033 -0.1472 0.3023 0.3656 34 O23 2pz -0.1296 -0.0963 -0.2415 -0.1763 -0.1237 -0.6465 -0.7241 0.4399 -1.0590 -1.0720 35 O23 2pz 0.0209 -0.1577 0.6390 -0.2184 0.2950 -0.9090 -1.2836 0.9682 0.7963 -0.5935 36 N1 1s 0.0112 0.0146 -0.0350 -0.0025 -0.0197 0.0273 0.0623 -0.0059 0.0031 -0.0037 37 N1 2px -0.0290 -0.0319 0.0880 -0.0408 0.0754 -0.1335 -0.0127 0.5535 -0.4207 0.3083 38 N1 2px -0.0612 -0.0972 0.3304 -0.0410 0.2201 0.0827 -0.0153 -0.8483 -1.0662 -0.3867 39 N1 2py -0.0198 -0.0465 0.1560 -0.0153 0.1097 -0.0819 -0.0294 -0.4991 0.1990 0.4561 40 N1 2py -0.0802 -0.1244 0.6112 -0.0797 0.4109 -0.1142 0.0487 0.9829 0.1064 -0.7235 41 N1 2pz -0.0300 -0.0490 0.1598 -0.0072 0.0984 -0.0816 -0.1104 0.1695 0.4034 -0.5535 42 N1 2pz -0.1322 -0.1480 0.5081 -0.1330 0.2184 -0.2316 -0.1024 -0.4401 -0.5430 0.2950 43 N2 1s 0.0080 0.0065 -0.0149 -0.0048 -0.0049 -0.0259 0.0318 0.0009 -0.0031 -0.0014 44 N2 2px 0.0111 0.0077 -0.0887 -0.0270 -0.0422 -0.1560 0.0195 -0.1441 -0.0715 -0.2701 45 N2 2px 0.0189 0.0551 -0.3598 -0.0420 -0.2062 -0.1669 -0.0119 0.4004 -0.3744 0.4509 46 N2 2pz -0.0195 -0.0178 0.0733 0.0120 0.0351 0.0960 -0.0635 -0.1573 -0.4319 -0.2473 47 N2 2pz 0.0115 -0.0295 0.2825 0.0915 0.0583 0.2892 -0.0266 0.4213 0.5639 0.1261 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0049 -0.0025 -0.0837 0.0077 0.1327 -0.0014 0.0001 -0.0140 0.0010 -0.0093 2 FE 1s 0.0276 -0.0136 -0.5434 0.0524 0.9737 0.0118 0.0054 0.2525 -0.0038 0.0481 3 FE 1s -0.0364 0.0168 1.0021 -0.0905 -1.4575 0.1134 -0.0096 -0.4880 0.0081 -0.1170 4 FE 1s 0.0733 -0.0259 -1.7563 0.1811 4.1368 -1.9471 0.0252 1.5260 0.0165 -1.0416 5 FE 1s -0.2143 -0.0199 6.1144 -1.1078 -36.9010 -0.4567 -0.1109 -12.3044 0.0895 3.5087 6 FE 1s -0.0131 0.0053 -0.1662 -0.0360 -1.5943 -1.5121 -0.0036 -0.5378 -0.0014 0.5002 7 FE 2px -0.0126 -0.0030 -0.0009 -0.0154 0.0001 -0.0001 -0.0234 0.0001 0.0501 0.0027 8 FE 2px 0.3555 -0.0340 0.0105 0.2141 -0.0103 -0.0040 0.0264 -0.0008 0.0052 0.0016 9 FE 2px -0.6694 0.1037 -0.0230 -0.4934 0.0220 0.0101 -0.1026 0.0021 0.0526 0.0005 10 FE 2px 3.0250 -0.7458 0.1255 2.8853 -0.1201 -0.0646 1.0079 -0.0145 -0.3232 -0.0134 11 FE 2px 1.7722 0.3688 0.0385 0.9013 -0.0460 -0.0415 -0.6748 -0.0041 -0.7756 -0.0205 12 FE 2pz -0.0010 0.0000 -0.0058 -0.0009 -0.0408 -0.0547 -0.0003 -0.0182 0.0001 0.0897 13 FE 2pz -0.0019 -0.0008 0.1321 -0.0015 0.1997 0.1631 -0.0007 -0.0208 0.0006 0.0166 14 FE 2pz 0.0026 0.0005 -0.3530 0.0083 -0.4191 -0.4399 0.0020 0.0402 -0.0010 0.0760 15 FE 2pz -0.0090 0.0039 3.2661 -0.1223 1.7167 5.3959 -0.0235 -0.3976 -0.0390 0.5361 16 FE 2pz 0.0578 -0.0043 -0.5898 0.2281 8.4028 2.4539 0.0197 2.4341 -0.0089 -1.1996 17 FE 3d0 -0.0024 0.0016 0.0167 -0.0018 0.0516 -0.1106 -0.0004 -0.0179 -0.0001 -0.0068 18 FE 3d0 0.0095 -0.0066 -0.2547 0.0166 -0.3275 0.4733 0.0018 0.0686 -0.0020 0.1171 19 FE 3d0 0.0090 0.0169 -1.0393 0.0846 4.6725 -7.6357 0.0244 1.6429 0.1066 -3.9171 20 FE 3d1+ -0.1018 0.0145 0.0019 0.0375 -0.0007 -0.0009 -0.0272 0.0002 -0.0081 0.0000 21 FE 3d1+ 0.4899 -0.0741 -0.0160 -0.3045 0.0074 0.0051 0.1257 -0.0003 0.1316 0.0027 22 FE 3d1+ -1.8838 3.1659 0.0267 -0.1330 0.0220 0.0178 -1.0564 0.0033 -1.9118 -0.0516 23 FE 3d2+ 0.1088 0.0764 0.0029 0.0486 -0.0024 -0.0001 0.0227 -0.0001 0.0021 0.0000 24 FE 3d2+ -0.4784 -0.4308 -0.0145 -0.2320 0.0101 0.0010 -0.1120 0.0007 0.0355 0.0012 25 FE 3d2+ 1.0885 2.3793 0.1706 3.0834 -0.1012 -0.0435 0.5270 -0.0185 -2.6274 -0.0770 26 FE 4f0 0.0001 -0.0011 -0.0221 0.0029 0.0036 0.0433 0.0013 -0.0045 0.0007 0.0073 27 FE 4f1+ 0.0101 -0.0221 0.0027 0.0287 -0.0007 0.0004 0.0168 -0.0007 -0.0185 -0.0009 28 FE 4f2+ 0.0176 0.0536 -0.0043 -0.0671 0.0010 -0.0020 -0.0195 0.0005 -0.0121 0.0001 29 FE 4f3+ -0.0028 0.0015 -0.0670 0.0029 -0.0077 -0.0242 -0.0009 0.0012 -0.0005 -0.0147 30 O1 2pz -0.2074 -0.1394 -0.1924 0.1886 0.0625 -0.0459 0.0233 0.0204 -0.0380 0.0223 31 O1 2pz 0.4865 0.5255 0.7300 -0.8181 -0.2672 0.1733 -0.1400 -0.1391 0.2068 -0.1873 32 O1 2pz -2.3083 -1.8846 -1.8116 -0.7246 4.2388 -2.6024 -0.0738 1.5485 0.7540 -0.7438 33 O23 2pz 0.2053 0.1398 -0.4081 -0.1497 0.1393 -0.0850 -0.0214 0.0426 0.0356 0.0488 34 O23 2pz -0.4900 -0.5246 1.5635 0.6658 -0.6016 0.3131 0.1299 -0.2871 -0.1877 -0.3936 35 O23 2pz 2.3404 1.9208 -3.4769 1.2147 8.3343 -5.2939 0.1301 3.0788 -0.7384 -1.5610 36 N1 1s -0.0790 0.0229 0.0110 -0.0874 -0.3909 -0.1916 1.1713 1.5840 0.0824 0.1108 37 N1 2px 0.1330 0.2519 0.2774 -1.2542 0.0204 -0.0810 -0.0673 0.1004 -0.8343 0.2325 38 N1 2px 0.7921 -0.7621 0.0498 -1.4073 1.1330 -0.6503 0.3636 0.1977 2.6708 -0.8459 39 N1 2py -0.3024 0.4381 0.6463 0.5877 -0.0018 -0.1530 0.1089 0.1837 0.7118 0.4553 40 N1 2py -0.1777 1.0447 0.3142 1.3466 1.8677 -1.1618 0.0968 0.3124 -2.1213 -1.6464 41 N1 2pz 0.1178 -0.6109 -0.7455 0.0520 -0.4269 0.4539 0.2231 0.1867 -0.3357 -0.8396 42 N1 2pz 0.2495 -1.1157 -1.1779 0.0359 0.2895 1.4068 -0.0172 0.0471 0.9739 3.0208 43 N2 1s 0.0735 -0.0230 0.0094 0.0713 -0.1992 -0.1000 -1.1500 0.8062 -0.0966 0.0530 44 N2 2px -0.1977 0.5151 -0.3493 -0.0616 0.0037 0.0912 0.0570 -0.1038 0.2227 -0.2424 45 N2 2px 0.2283 0.5223 -0.1126 0.4422 -1.1183 0.6561 0.2621 -0.1913 -0.5676 0.8922 46 N2 2pz -0.1262 0.6234 -0.3690 -0.0024 -0.2073 0.2312 -0.2231 0.0992 0.3732 -0.4004 47 N2 2pz -0.2451 1.1173 -0.5738 0.0932 0.1437 0.7015 0.0220 0.0159 -1.1138 1.4583 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0008 -0.0207 -0.0266 -0.0001 2.4349 -0.1228 0.1088 2 FE 1s -0.0015 -0.0463 -0.0594 0.0006 2.5245 -0.1457 0.1445 3 FE 1s 0.0024 0.0732 0.0939 -0.0007 -1.6169 0.1307 -0.1350 4 FE 1s -0.0129 -0.2290 -0.2970 0.0019 1.5769 0.5435 0.8969 5 FE 1s -0.0496 -1.8718 -2.4037 -0.0648 -2.5787 -14.4627 -15.5724 6 FE 1s -0.0060 -0.1700 -0.2237 -0.0213 0.3569 -0.8774 -10.0627 7 FE 2px 0.1985 1.3453 -1.0483 0.4145 0.0000 -0.0007 -0.0001 8 FE 2px 0.0612 0.9310 -0.7253 0.2950 -0.0001 -0.0006 0.0000 9 FE 2px 0.1097 -0.5690 0.4428 -0.1987 0.0002 0.0003 -0.0001 10 FE 2px -0.9303 0.6645 -0.5114 0.5293 -0.0004 -0.0004 0.0002 11 FE 2px -0.3350 -0.8417 0.7289 5.8191 0.0010 -0.0017 -0.0087 12 FE 2pz 0.0040 1.0855 1.3874 -0.0166 0.0140 0.0563 0.0129 13 FE 2pz 0.0034 0.7480 0.9565 -0.0107 -0.0049 0.0477 0.0120 14 FE 2pz -0.0035 -0.4572 -0.5853 0.0047 0.0492 -0.0521 -0.0176 15 FE 2pz 0.0267 0.8276 1.0689 0.0141 -0.7485 0.2207 0.2449 16 FE 2pz 0.0218 0.5174 0.6683 0.0318 0.4317 7.2262 8.5844 17 FE 3d0 0.0002 0.0041 0.0054 0.0000 -0.0185 0.0006 -0.0036 18 FE 3d0 -0.0009 -0.0485 -0.0622 0.0004 0.1094 -0.0013 0.0169 19 FE 3d0 -0.0289 -0.1260 -0.1758 -0.0149 0.5559 -0.0287 0.3482 20 FE 3d1+ -0.0037 0.0023 -0.0018 0.0026 -0.0001 0.0000 0.0000 21 FE 3d1+ 0.0309 -0.0165 0.0126 -0.0195 0.0002 -0.0001 -0.0002 22 FE 3d1+ 1.4181 -0.1200 0.0779 -1.2996 -0.0002 0.0019 0.0027 23 FE 3d2+ 0.0116 0.0027 -0.0022 -0.0108 0.0000 -0.0001 0.0001 24 FE 3d2+ -0.0915 -0.0102 0.0085 0.0447 0.0002 0.0003 -0.0002 25 FE 3d2+ 0.2966 0.0273 -0.0052 1.0713 0.0002 0.0004 -0.0008 26 FE 4f0 0.0005 0.0042 0.0059 -0.0003 -0.0051 0.0027 0.0001 27 FE 4f1+ 0.0066 0.0051 -0.0052 -0.0032 0.0000 0.0002 0.0000 28 FE 4f2+ 0.0066 -0.0048 0.0047 0.0119 0.0001 0.0000 0.0000 29 FE 4f3+ -0.0003 -0.0004 -0.0019 0.0006 0.0036 0.0035 0.0023 30 O1 2pz -0.0424 0.0080 0.0005 -0.0043 0.0073 -0.0081 0.0010 31 O1 2pz 0.3069 -0.0727 0.0855 0.0167 -0.0916 0.0637 -0.0045 32 O1 2pz -0.9170 0.2184 -0.0285 -1.4544 0.3200 0.1580 0.5618 33 O23 2pz 0.0421 0.0019 0.0119 0.0034 0.0147 -0.0162 0.0019 34 O23 2pz -0.3057 0.1151 -0.0309 -0.0142 -0.1835 0.1279 -0.0083 35 O23 2pz 0.9030 0.0172 0.3190 1.4448 0.6403 0.3115 1.1182 36 N1 1s -0.1496 -0.0660 -0.0090 0.3088 0.0562 0.2782 0.0407 37 N1 2px -0.7586 0.0530 -0.0373 0.1297 0.0058 0.0361 -0.0235 38 N1 2px 1.5558 -0.0448 0.1438 -0.6979 0.0812 -0.1767 0.1403 39 N1 2py -0.0186 -0.0127 0.0091 0.0639 0.0092 0.0585 -0.0403 40 N1 2py 0.1212 0.2599 0.0120 -0.3885 0.1421 -0.2951 0.2431 41 N1 2pz 0.4586 -0.0041 0.0689 0.0673 0.0032 0.1522 0.0515 42 N1 2pz -1.2099 0.2021 -0.2109 -0.4929 0.0784 -1.0165 -0.4861 43 N2 1s 0.1495 0.0189 -0.0515 -0.3074 0.0278 0.1403 0.0216 44 N2 2px -0.3996 0.0166 -0.0105 0.1205 -0.0056 -0.0340 0.0233 45 N2 2px 0.8951 0.0178 -0.1485 -0.6835 -0.0817 0.1708 -0.1389 46 N2 2pz -0.4635 0.0526 -0.0086 -0.0665 0.0012 0.0769 0.0262 47 N2 2pz 1.2307 -0.2419 0.1697 0.4962 0.0400 -0.5100 -0.2445 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9898 1.9850 1.9716 1.0154 0.9952 0.0173 0.0075 0.0067 0.0048 0.0035 1 FE 2py 0.1318 -0.0851 0.0284 -0.0009 -0.0021 0.0460 -0.0498 -0.0249 -0.1124 -0.0490 2 FE 2py 0.8700 -0.5708 0.1959 -0.0065 -0.0156 0.3815 -0.4514 -0.2329 -1.0911 -0.5051 3 FE 2py 0.4504 -0.3168 0.0750 0.0080 0.0062 -0.1246 0.3423 0.1714 1.0388 0.5672 4 FE 2py 0.0257 0.0066 -0.2088 0.0458 0.0725 -1.0138 1.3058 0.3559 1.3823 1.2091 5 FE 2py 0.1921 0.3865 0.0774 -0.0609 -0.0778 0.0156 -0.0853 0.2938 0.6308 -0.3259 6 FE 3d2- 0.0101 0.0401 0.1140 -0.3793 1.2120 -0.1402 -0.6210 -0.3389 0.3465 0.1220 7 FE 3d2- 0.0239 0.0605 0.0774 -0.1132 0.3096 0.0942 1.2356 0.5054 -0.9345 -0.2162 8 FE 3d2- -0.0239 -0.0412 0.0469 0.0035 -0.0288 0.2124 -0.0392 0.0684 -0.1427 -0.0687 9 FE 3d1- 0.0234 0.0651 0.1088 1.2144 0.3948 0.0057 -0.3446 0.7323 0.0266 0.1432 10 FE 3d1- 0.0414 0.0924 0.0804 0.3218 0.0892 -0.0462 0.8104 -1.5600 -0.3654 -0.2511 11 FE 3d1- 0.1785 0.3670 0.1587 -0.1294 -0.1453 0.4035 -0.6241 -0.0939 -0.0994 -0.2737 12 FE 4f3- -0.0019 0.0018 -0.0001 -0.0001 -0.0002 0.0052 -0.0117 -0.0072 -0.0305 -0.0246 13 FE 4f2- -0.0007 0.0019 -0.0028 0.0002 0.0009 0.0017 -0.0166 -0.0073 -0.0417 -0.0312 14 FE 4f1- 0.0001 -0.0001 0.0008 0.0000 -0.0003 0.0089 -0.0032 -0.0101 0.0161 -0.0137 15 O23 2pz -0.1352 -0.0826 0.7920 -0.0661 -0.1698 -1.1890 -0.2847 0.1362 -0.4994 -0.0351 16 O23 2pz -0.1395 -0.1234 0.6376 -0.0613 -0.1579 0.6709 0.0834 0.1448 1.1979 0.3005 17 O23 2pz 0.1349 0.2968 0.1693 -0.0822 -0.0918 0.2151 0.2030 0.2929 1.3726 0.3962 18 N1 1s 0.0882 0.1718 0.0434 -0.0215 -0.0277 0.0553 -0.0470 -0.0356 -0.1487 0.3474 19 N1 2px -0.2184 -0.4336 -0.0989 0.0559 0.0835 -0.1004 0.1898 0.0771 0.2081 -0.5563 20 N1 2px -0.1983 -0.3969 -0.1169 0.0776 0.1029 -0.1698 0.3733 -0.2828 -0.3207 0.8992 21 N1 2py -0.3705 -0.7388 -0.1835 0.1079 0.1388 -0.2270 0.2976 0.0320 0.3930 -0.9795 22 N1 2py -0.4646 -0.9205 -0.2108 0.1795 0.2344 -0.2137 0.8193 -0.4943 -0.6023 1.5973 23 N1 2pz -0.3097 -0.6152 -0.1427 0.0924 0.1092 -0.1569 0.2167 -0.0250 0.3528 -0.7871 24 N1 2pz -0.3683 -0.7370 -0.2003 0.1537 0.1947 -0.2902 0.8128 -0.3424 -0.3854 1.3908 25 N2 2py 0.0038 0.0057 -0.0061 0.0055 -0.0029 -0.0265 -0.0152 -0.0512 0.0163 -0.0069 26 N2 2py -0.0613 -0.1173 -0.0041 0.0226 0.0281 0.0423 0.0838 -0.0053 -0.0282 0.0226 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0128 0.0225 -0.0049 0.0890 0.0104 0.0021 -0.0001 0.0119 -0.0022 -0.0162 2 FE 2py -0.1558 0.2630 -0.0489 1.1519 0.1340 0.1157 -0.0069 -0.3582 -0.0589 0.2088 3 FE 2py 0.2138 -0.3887 0.0795 -1.6720 -0.3449 -0.2034 0.0162 0.6744 0.1583 -0.4839 4 FE 2py -0.3970 0.9438 -0.2898 3.4788 2.9035 0.6924 -0.1139 -3.0571 -1.0441 2.8672 5 FE 2py 0.0223 0.0750 -0.0658 0.4849 -0.0543 0.3663 -0.0240 -1.7612 0.3005 0.9212 6 FE 3d2- -0.0043 0.0284 -0.0186 0.1415 -0.0037 0.1757 0.0010 0.1083 -0.0829 -0.0649 7 FE 3d2- 0.0194 -0.1040 0.0645 -0.5105 -0.0732 -0.6656 -0.0016 -0.4813 0.4545 0.3125 8 FE 3d2- 0.0561 -0.0941 -0.0175 -0.1215 -0.6248 2.7773 0.0386 1.1649 -2.3528 -3.5360 9 FE 3d1- -0.0030 0.0331 0.0068 0.1645 0.0085 -0.1847 0.0009 0.0967 0.0270 0.0471 10 FE 3d1- 0.0277 -0.1427 -0.0031 -0.6627 -0.1364 0.7380 -0.0004 -0.4652 -0.1116 -0.3529 11 FE 3d1- 0.2966 -0.2901 0.1576 -0.2646 -2.8848 -3.3425 0.0969 1.8190 3.4461 0.3253 12 FE 4f3- 0.9552 1.0286 -0.0074 -0.1507 0.0072 0.0030 0.0558 -0.0001 -0.0049 0.0015 13 FE 4f2- 0.9702 -0.8738 -0.4537 0.2327 0.1629 -0.0206 -0.0022 0.0165 -0.0583 0.0645 14 FE 4f1- 0.3274 -0.2735 1.3359 0.1487 0.0842 0.0453 -0.0017 -0.0123 -0.0288 0.0284 15 O23 2pz 0.0522 -0.0860 0.0398 -0.2051 -0.5429 0.1104 0.0135 -0.3470 0.2572 -0.2981 16 O23 2pz -0.2045 0.3731 -0.1200 1.0864 1.8810 -0.2241 -0.0498 0.8112 -0.9960 1.2967 17 O23 2pz 0.1292 0.2027 -0.0974 1.6139 -0.9963 -1.4770 -0.0179 -4.0704 3.2780 1.9636 18 N1 1s -0.0036 -0.0031 0.0016 -0.0484 0.0060 -0.0147 0.0048 0.1252 0.0536 -0.1228 19 N1 2px 0.0081 0.0124 -0.0094 0.0953 -0.3410 0.4984 -0.9688 0.3339 0.3452 0.6087 20 N1 2px 0.0485 0.0985 -0.0010 0.1655 0.0897 -0.8321 -0.9705 0.1680 1.0023 1.5022 21 N1 2py -0.0144 0.0405 -0.0193 0.2510 0.2396 0.0989 0.5461 0.2018 0.8102 -0.4672 22 N1 2py -0.0631 0.0495 -0.0158 0.1478 0.9629 0.0429 0.5203 -0.5917 0.4115 0.1889 23 N1 2pz 0.0067 0.0135 -0.0074 0.1579 -0.6352 -0.5469 0.0339 -0.2153 -1.0311 -0.0134 24 N1 2pz -0.0971 0.1657 -0.0260 0.4670 0.7366 0.8341 -0.0086 -0.4026 -2.0055 -0.3031 25 N2 2py -0.0056 0.0173 -0.0015 0.0420 0.3642 -0.3898 -0.5768 -0.1767 0.0789 -0.7524 26 N2 2py 0.0147 0.0245 -0.0067 -0.0810 0.3329 0.7296 -0.5674 -0.4316 -0.6655 -1.2177 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0002 -0.0203 0.0535 -0.1912 1.7482 0.1648 2 FE 2py 0.0003 0.0256 0.0055 -0.0571 1.2107 0.1223 3 FE 2py -0.0018 -0.0971 0.0555 -0.1110 -0.7419 -0.0929 4 FE 2py 0.0108 0.9726 -0.3336 0.9351 0.9014 0.4028 5 FE 2py 0.0494 -0.6118 -0.6929 0.3707 -0.2602 5.9285 6 FE 3d2- 0.0006 -0.0201 -0.0009 0.0123 -0.0016 0.0087 7 FE 3d2- -0.0041 0.1022 -0.0314 -0.0947 0.0061 -0.0407 8 FE 3d2- -0.0081 -0.4624 2.5342 0.3817 -0.1742 -1.0623 9 FE 3d1- 0.0006 -0.0256 -0.0093 0.0031 0.0038 -0.0018 10 FE 3d1- -0.0045 0.1240 0.1282 -0.0256 -0.0248 -0.0040 11 FE 3d1- -0.0051 -1.0889 -1.8139 -1.5200 -0.3269 -1.2709 12 FE 4f3- -0.0457 0.0003 0.0008 0.0021 -0.0013 -0.0019 13 FE 4f2- -0.0009 0.0184 0.0118 0.0078 0.0048 -0.0125 14 FE 4f1- -0.0005 0.0162 -0.0179 -0.0045 0.0052 -0.0040 15 O23 2pz -0.0044 -0.0350 0.0631 -0.0719 -0.0086 0.0066 16 O23 2pz 0.0152 0.2154 -0.3548 0.5220 0.1816 -0.0526 17 O23 2pz 0.0004 0.1780 -1.1504 -1.5976 0.0471 2.5222 18 N1 1s -0.0454 2.0120 0.1100 0.2899 0.0001 0.5058 19 N1 2px -1.1063 0.1008 0.7192 0.0477 -0.0041 0.0588 20 N1 2px 1.5244 0.0711 -2.1234 -0.2152 0.1316 -0.3983 21 N1 2py 0.6299 0.0648 -0.0213 0.7888 0.0761 0.1778 22 N1 2py -0.8886 0.4444 0.2061 -1.7143 -0.0644 -1.1174 23 N1 2pz -0.0012 0.3846 -0.5989 -0.8174 -0.0625 0.1360 24 N1 2pz -0.0035 -0.0359 1.7439 2.1789 0.3764 -0.9407 25 N2 2py -0.6344 -0.0945 -0.6404 0.3490 0.0401 0.0458 26 N2 2py 0.8651 0.2244 1.9534 -0.6648 -0.1435 -0.2294 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4891 0.4780 0.9618 1.8231 3.6473 0.1252 0.0625 2px 4.2586 0.0000 0.0000 1.5175 3.6368 1.1565 2.4020 2pz 4.7687 0.0000 0.0000 1.6663 3.3263 2.4478 1.2216 3d0 1.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8659 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2686 0.0000 0.0000 1.9163 3.2388 3.5838 -0.0339 3d2- 2.1483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8223 0.4780 0.9618 6.9231 13.8493 7.3132 3.6522 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01667454 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01554071 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.62882713 0.00000000 0.00000000 -214.57202913 0.00000000 -453.10535332 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.58269813 0.00000000 0.00000000 -30.53425754 0.00000000 3.69244505 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.20986409 0.00000000 0.00000000 119.29506110 0.00000000 -238.50492519 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.16179188 0.00000000 0.00000000 -17.08913100 0.00000000 34.25092289 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00037600 0.00021926 -0.00025117 0.00025139 -0.00015651 VJTIP -0.00000310 0.00000304 -0.00000138 0.00000206 0.00000062 VJTIM -0.00126169 0.00129483 -0.00125816 0.00128734 0.00006232 ATVX 0.00013268 -0.00017754 0.00005102 -0.00017220 -0.00016604 AIVX -0.00015064 0.00012862 -0.00009835 0.00010019 -0.00002018 VJAIP 0.00001365 -0.00000248 -0.00000105 0.00000102 0.00001114 VJAIM 0.00000936 -0.00000205 -0.00001949 0.00000080 -0.00001138 BVATP -0.00008787 0.00010936 -0.00009304 0.00011233 0.00004077 BVATM 0.00023703 -0.00023178 0.00023369 -0.00023127 0.00000767 BJATP -0.00000848 0.00000205 0.00001487 -0.00000146 0.00000699 BJATM -0.00000630 0.00000208 0.00003837 -0.00000176 0.00003240 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00150134 0.00134539 -0.00138470 0.00134846 -0.00019219 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00041642 -0.00020470 0.00008986 -0.00021579 -0.00074705 VJTIP -0.00001022 -0.00000512 -0.00000973 -0.00000428 -0.00002935 VJTIM 0.00160253 -0.00161246 0.00150682 -0.00159622 -0.00009933 ATVX -0.00011117 0.00034391 0.00047728 0.00032151 0.00103153 AIVX 0.00050144 -0.00004503 0.00130247 -0.00004289 0.00171600 VJAIP 0.00013098 -0.00000126 0.00001213 0.00000194 0.00014380 VJAIM 0.00011514 -0.00000107 0.00017719 0.00000161 0.00029287 BVATP 0.00017101 -0.00012689 0.00017812 -0.00012726 0.00009498 BVATM -0.00027139 0.00029771 -0.00029747 0.00030030 0.00002914 BJATP -0.00009651 0.00000122 0.00001589 -0.00000148 -0.00008088 BJATM -0.00007461 0.00000131 0.00017840 -0.00000151 0.00010358 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00154077 -0.00135237 0.00363097 -0.00136407 0.00245529 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6747 -3.1089 -3.1073 -1.5532 -1.5362 -0.9694 -0.9106 -0.8227 -0.7977 -0.7484 1 FE 1s 0.6128 -0.0010 0.0000 -0.0394 0.0011 -0.0813 -0.0002 -0.0534 -0.0001 0.0001 2 FE 1s 1.0861 -0.0028 -0.0001 -0.0819 0.0024 -0.1748 -0.0005 -0.0964 -0.0002 0.0002 3 FE 1s 0.7219 0.0012 0.0001 -0.0665 0.0018 -0.1428 -0.0001 -0.1656 -0.0004 0.0003 4 FE 1s 0.0236 0.0014 0.0000 0.1722 -0.0053 0.2426 0.0005 0.0372 0.0004 -0.0015 5 FE 1s -0.0081 -0.0023 -0.0001 -0.0133 0.0007 -0.0565 -0.0005 0.0262 0.0001 0.0007 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0001 0.0118 0.0001 0.0472 0.0001 0.0000 7 FE 2px 0.0000 0.0050 0.1578 -0.0003 -0.0090 -0.0001 0.0127 0.0000 -0.0117 0.0048 8 FE 2px 0.0000 0.0335 1.0464 -0.0018 -0.0633 -0.0004 0.0908 0.0001 -0.0837 0.0343 9 FE 2px 0.0000 0.0177 0.5511 -0.0007 -0.0198 -0.0002 0.0308 0.0002 -0.0654 0.0504 10 FE 2px 0.0000 -0.0001 0.0050 0.0015 0.0467 0.0009 -0.0717 -0.0005 0.1083 -0.0617 11 FE 2px 0.0001 0.0000 0.0002 0.0000 -0.0025 0.0001 -0.0033 -0.0003 0.2186 -0.2150 12 FE 2pz -0.0001 -0.1571 0.0050 0.0100 -0.0003 0.0153 0.0000 -0.0168 0.0000 0.0000 13 FE 2pz -0.0006 -1.0415 0.0334 0.0696 -0.0020 0.1089 0.0002 -0.1199 -0.0001 0.0000 14 FE 2pz 0.0006 -0.5540 0.0176 0.0276 -0.0007 0.0312 -0.0001 -0.1052 0.0001 0.0001 15 FE 2pz -0.0007 -0.0049 0.0004 -0.0650 0.0016 -0.0437 0.0009 0.2927 0.0001 -0.0002 16 FE 2pz 0.0009 0.0023 0.0000 0.0106 -0.0004 0.0432 0.0003 0.1805 -0.0001 -0.0007 17 FE 3d0 0.0015 0.0005 0.0000 0.0055 0.0002 0.0565 -0.0010 -0.0098 -0.0021 -0.0010 18 FE 3d0 0.0015 0.0037 -0.0001 0.0065 0.0000 0.0382 -0.0005 0.0119 -0.0010 -0.0004 19 FE 3d0 0.0002 -0.0081 -0.0001 0.0113 -0.0003 0.0023 -0.0006 0.0260 0.0001 -0.0002 20 FE 3d1+ 0.0000 0.0001 0.0025 -0.0011 -0.0368 -0.0011 0.1516 -0.0001 0.0564 -0.1009 21 FE 3d1+ 0.0000 0.0001 0.0011 -0.0010 -0.0319 -0.0008 0.0748 0.0000 0.0661 -0.0978 22 FE 3d1+ 0.0000 0.0002 0.0015 -0.0002 0.0012 -0.0006 0.0284 -0.0003 0.1410 -0.1455 23 FE 3d2+ 0.0000 -0.0001 -0.0005 0.0009 0.0229 0.0012 -0.0546 -0.0001 -0.1162 -0.0492 24 FE 3d2+ 0.0007 -0.0001 -0.0005 0.0002 0.0180 -0.0004 -0.0224 -0.0008 -0.0934 -0.0160 25 FE 3d2+ -0.0002 0.0000 0.0014 0.0003 0.0074 0.0001 -0.0456 -0.0002 -0.1699 0.1465 26 FE 4f0 -0.0003 -0.0009 0.0000 0.0011 -0.0001 0.0000 0.0001 -0.0010 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0000 0.0010 0.0000 0.0011 -0.0001 -0.0035 -0.0006 0.0003 0.0000 28 FE 4f2+ 0.0000 -0.0003 -0.0004 -0.0001 -0.0017 0.0001 0.0023 0.0009 0.0012 0.0039 29 FE 4f3+ -0.0001 0.0003 0.0004 0.0012 0.0000 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0005 -0.0001 0.0693 0.0977 -0.1275 0.1887 0.0248 0.0079 0.0433 31 H1 1s -0.0005 0.0009 -0.0005 0.0008 0.0126 -0.0487 0.0793 0.0486 0.0898 -0.0520 32 H2 1s 0.0005 0.0009 0.0001 0.1299 -0.1035 -0.2531 -0.1903 0.0496 -0.0081 -0.0434 33 H2 1s -0.0010 0.0017 0.0005 0.0003 -0.0124 -0.0961 -0.0796 0.0974 -0.0896 0.0522 34 O1 1s -0.0006 -0.0032 -0.0037 -0.2612 -0.3530 -0.0069 0.0538 0.0263 0.0267 0.0107 35 O1 1s -0.0001 0.0047 0.0060 0.3007 0.4156 0.0187 -0.0950 -0.0301 0.0124 -0.1035 36 O1 2px -0.0005 -0.0034 -0.0037 0.0148 0.0316 -0.2658 0.3936 0.0608 0.0274 0.0777 37 O1 2px -0.0002 -0.0043 -0.0023 0.0058 0.0049 -0.2144 0.3280 0.0255 -0.0100 0.0931 38 O1 2px 0.0017 -0.0005 -0.0002 0.0232 0.0122 -0.0152 0.0605 -0.0264 -0.1064 0.1044 39 O23 1s -0.0012 -0.0062 0.0041 -0.4911 0.3751 -0.0134 -0.0542 0.0528 -0.0266 -0.0106 40 O23 1s 0.0000 0.0081 -0.0060 0.5646 -0.4412 0.0374 0.0966 -0.0611 -0.0130 0.1037 41 O23 2px 0.0006 0.0033 -0.0008 -0.0134 0.0220 0.2642 0.0966 -0.0606 0.4390 0.5905 42 O23 2px 0.0004 0.0040 0.0016 -0.0056 0.0042 0.2128 0.0870 -0.0256 0.3297 0.5235 43 O23 2px -0.0018 0.0006 0.0002 -0.0228 0.0083 0.0141 0.0117 0.0271 -0.1945 0.3304 44 O23 2py 0.0009 0.0056 -0.0042 -0.0235 0.0253 0.4574 0.4031 -0.1056 -0.2214 -0.2510 45 O23 2py 0.0004 0.0069 -0.0036 -0.0098 0.0036 0.3684 0.3321 -0.0445 -0.2017 -0.1944 46 O23 2py -0.0027 0.0009 -0.0004 -0.0393 0.0119 0.0253 0.0629 0.0464 -0.0099 -0.0696 47 N1 1s 0.0020 -0.0023 0.0017 0.0040 -0.0009 0.0255 0.0075 0.1520 0.0850 -0.0732 48 N1 2px 0.0001 0.0018 -0.0009 -0.0060 0.0016 -0.0578 -0.0179 -0.3641 -0.2100 0.1746 49 N1 2px -0.0009 0.0010 -0.0033 -0.0041 -0.0142 -0.0413 -0.0054 -0.2996 -0.3371 0.2961 50 N1 2py 0.0001 0.0031 -0.0019 -0.0105 0.0006 -0.1000 -0.0304 -0.6300 -0.3744 0.3226 51 N1 2py -0.0016 0.0019 -0.0013 -0.0064 0.0041 -0.0717 -0.0363 -0.5188 -0.3927 0.3230 52 N1 2pz 0.0002 0.0023 -0.0016 -0.0093 0.0006 -0.0820 -0.0235 -0.5037 -0.3126 0.2581 53 N1 2pz -0.0020 0.0066 -0.0018 -0.0058 -0.0005 -0.0804 -0.0268 -0.6247 -0.3296 0.2983 54 N2 1s 0.0010 -0.0012 -0.0015 0.0020 0.0008 0.0129 -0.0073 0.0762 -0.0848 0.0729 55 N2 2px -0.0001 -0.0019 -0.0019 0.0061 0.0007 0.0583 -0.0345 0.3649 -0.4283 0.3652 56 N2 2px 0.0008 -0.0012 -0.0026 0.0037 -0.0039 0.0421 -0.0335 0.3013 -0.5084 0.4273 57 N2 2pz 0.0001 0.0012 0.0015 -0.0047 -0.0001 -0.0414 0.0230 -0.2525 0.3117 -0.2569 58 N2 2pz -0.0009 0.0034 0.0017 -0.0030 0.0008 -0.0409 0.0264 -0.3133 0.3288 -0.2968 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0584 -0.9624 -1.0216 -0.1868 -0.1549 -0.1419 -0.0891 -0.0707 -0.0404 -0.0103 1 FE 1s -0.0006 0.0001 0.0003 -0.0349 0.0001 0.0155 -0.0530 0.0000 0.0001 0.0027 2 FE 1s -0.0007 0.0005 0.0007 -0.0822 0.0001 0.0261 -0.1211 -0.0001 0.0001 0.0090 3 FE 1s -0.0021 -0.0002 -0.0001 -0.0576 0.0001 0.0643 -0.1088 0.0000 0.0001 -0.0062 4 FE 1s 0.0506 -0.0020 -0.0009 0.5343 -0.0007 -0.0994 1.0400 0.0013 -0.0020 -0.9685 5 FE 1s -0.0100 0.0007 0.0004 0.0403 0.0004 0.7821 2.6158 0.0048 -0.0017 -0.4097 6 FE 1s -0.0027 0.0000 -0.0001 0.9486 -0.0002 -0.4221 -1.7764 -0.0029 0.0011 0.3805 7 FE 2px 0.0000 -0.0028 0.0010 0.0000 0.0055 0.0000 0.0000 0.0047 0.0018 -0.0004 8 FE 2px 0.0000 -0.0200 0.0074 0.0000 0.0401 0.0000 -0.0001 0.0346 0.0129 -0.0026 9 FE 2px 0.0000 0.0118 0.0052 0.0000 -0.0187 0.0000 0.0000 0.0269 0.0146 -0.0009 10 FE 2px 0.0000 -0.0051 -0.0207 0.0002 0.5450 -0.0004 0.0018 -1.0370 0.1298 0.0201 11 FE 2px -0.0001 -0.0769 -0.0144 -0.0003 -1.8970 0.0002 -0.0025 1.4331 -0.7582 -0.0704 12 FE 2pz 0.0010 0.0000 0.0000 0.0003 0.0000 -0.0052 0.0032 0.0000 0.0000 -0.0085 13 FE 2pz 0.0070 0.0001 0.0003 0.0023 0.0000 -0.0378 0.0229 0.0001 0.0001 -0.0619 14 FE 2pz 0.0031 0.0001 0.0000 0.0462 0.0000 0.0206 0.0714 0.0001 0.0000 -0.0266 15 FE 2pz -0.0221 0.0002 -0.0003 -0.4248 0.0003 -0.4668 -0.7116 -0.0011 0.0014 0.9902 16 FE 2pz 0.0142 -0.0001 -0.0001 0.4143 -0.0002 2.3417 0.5484 -0.0009 -0.0048 -2.9500 17 FE 3d0 1.2163 -0.0061 -0.0055 -0.0188 0.0000 -0.0290 -0.0271 -0.0001 -0.0003 -0.1193 18 FE 3d0 0.3741 -0.0014 -0.0004 -0.0174 0.0000 -0.0029 -0.0310 -0.0002 -0.0003 -0.1263 19 FE 3d0 0.0202 0.0000 0.0006 0.0937 0.0001 -0.3761 0.3530 0.0012 0.0017 1.4384 20 FE 3d1+ 0.0045 1.1930 -0.4036 0.0001 0.0091 -0.0001 0.0002 -0.0414 0.0858 -0.0015 21 FE 3d1+ 0.0011 0.3229 -0.1180 0.0000 -0.0331 0.0000 0.0000 0.0452 0.0284 -0.0012 22 FE 3d1+ -0.0005 -0.0998 -0.0074 -0.0003 0.2571 0.0001 -0.0006 0.1917 -0.0984 0.0222 23 FE 3d2+ -0.0066 -0.4249 -1.1842 0.0000 0.0231 0.0002 -0.0001 0.0570 0.0444 -0.0012 24 FE 3d2+ -0.0028 -0.1109 -0.3313 0.0000 0.0164 0.0001 0.0001 -0.0367 0.0500 -0.0017 25 FE 3d2+ 0.0004 0.1211 0.0325 -0.0002 -0.0862 0.0002 -0.0017 0.9360 -0.3936 0.0306 26 FE 4f0 -0.0019 -0.0002 0.0000 -0.0008 0.0001 0.0006 -0.0014 0.0006 0.0006 0.0038 27 FE 4f1+ 0.0000 0.0003 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0004 0.0002 28 FE 4f2+ -0.0001 -0.0009 -0.0008 0.0001 0.0000 -0.0003 0.0000 -0.0010 -0.0027 -0.0006 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0015 30 H1 1s 0.0197 -0.0382 -0.0008 0.0152 -0.0043 -0.0217 0.0420 -0.0384 0.0456 0.0022 31 H1 1s 0.0054 -0.0610 -0.0096 -0.0612 -0.0751 0.0307 -0.1780 0.3692 -0.2404 -0.1069 32 H2 1s 0.0394 0.0377 0.0006 0.0303 0.0042 -0.0432 0.0837 0.0385 -0.0455 0.0055 33 H2 1s 0.0113 0.0612 0.0097 -0.1227 0.0746 0.0617 -0.3550 -0.3711 0.2409 -0.1971 34 O1 1s 0.0065 -0.0615 -0.0143 0.0402 -0.0386 -0.0391 0.0599 -0.0499 0.0331 -0.0252 35 O1 1s -0.0256 0.0932 0.0300 -0.1273 0.2063 0.1229 -0.2238 0.0419 -0.0289 0.0398 36 O1 2px 0.0300 -0.0862 -0.0096 -0.0264 0.0622 0.0226 -0.0306 0.1074 -0.1031 -0.0263 37 O1 2px 0.0386 -0.0945 -0.0115 0.0025 0.1212 0.0510 0.0096 0.0719 -0.1459 -0.0096 38 O1 2px 0.0144 0.0029 0.0019 0.2508 0.4270 -0.0989 0.7321 -1.8757 1.3487 0.0238 39 O23 1s 0.0134 0.0615 0.0141 0.0803 0.0384 -0.0780 0.1191 0.0501 -0.0332 -0.0546 40 O23 1s -0.0521 -0.0924 -0.0299 -0.2543 -0.2059 0.2455 -0.4468 -0.0428 0.0288 0.0888 41 O23 2px -0.0291 -0.0075 -0.1339 0.0263 0.1077 -0.0224 0.0304 -0.0537 -0.1244 0.0229 42 O23 2px -0.0380 -0.0044 -0.1302 -0.0026 0.0732 -0.0509 -0.0099 -0.0924 -0.1847 0.0054 43 O23 2px -0.0141 0.0998 0.0034 -0.2509 0.7453 0.0989 -0.7286 -0.3833 0.9506 0.0797 44 O23 2py -0.0521 -0.0941 0.0669 0.0457 0.0095 -0.0391 0.0525 0.1551 -0.0468 0.0495 45 O23 2py -0.0672 -0.1049 0.0625 -0.0044 0.0975 -0.0882 -0.0173 0.1363 -0.0614 0.0257 46 O23 2py -0.0251 -0.0533 0.0003 -0.4339 0.0630 0.1706 -1.2592 -1.9500 1.0098 -0.0194 47 N1 1s -0.0006 -0.0208 -0.0020 -0.0603 0.0211 -0.0318 -0.0721 0.0035 0.0120 -0.0191 48 N1 2px -0.0017 0.0627 -0.0009 0.0399 -0.1086 -0.0394 0.0837 -0.1889 -0.2660 -0.0442 49 N1 2px 0.0083 0.1179 0.0234 -0.0032 -0.0140 -0.2095 0.1384 -0.9405 -0.6380 0.0196 50 N1 2py -0.0027 0.1049 0.0224 0.0691 0.0415 -0.0681 0.1444 0.0915 0.2484 -0.0991 51 N1 2py 0.0143 0.1605 0.0250 -0.0059 0.1748 -0.3624 0.2364 0.4699 0.6253 -0.0201 52 N1 2pz 0.0137 0.0884 0.0104 0.0837 0.0120 0.1610 0.1509 -0.0953 -0.1204 0.3942 53 N1 2pz -0.0122 0.1336 0.0227 0.0498 0.0876 0.1535 0.1587 -0.2965 -0.3393 0.9903 54 N2 1s -0.0003 0.0209 0.0020 -0.0302 -0.0211 -0.0160 -0.0361 -0.0037 -0.0121 -0.0086 55 N2 2px 0.0017 0.1222 0.0188 -0.0399 -0.0185 0.0393 -0.0834 -0.0159 0.0822 0.0643 56 N2 2px -0.0075 0.1984 0.0332 0.0034 0.1441 0.2093 -0.1368 -0.0644 0.2227 0.0441 57 N2 2pz 0.0068 -0.0884 -0.0102 0.0419 -0.0119 0.0809 0.0753 0.0961 0.1215 0.2021 58 N2 2pz -0.0067 -0.1337 -0.0227 0.0248 -0.0876 0.0775 0.0787 0.2976 0.3420 0.5103 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0087 0.0046 0.0534 0.0592 0.1266 0.1490 0.1836 0.2114 0.2184 0.2878 1 FE 1s -0.0002 -0.0069 -0.0003 0.1761 0.0000 -0.0103 0.0189 -0.0001 0.0001 0.0000 2 FE 1s -0.0004 0.0172 -0.0007 0.3466 -0.0001 -0.0712 0.0286 -0.0003 0.0003 -0.0002 3 FE 1s -0.0004 -0.1435 -0.0009 0.6158 0.0005 0.2008 0.1015 0.0000 0.0002 0.0000 4 FE 1s 0.0441 3.4996 0.0015 -4.2636 -0.0126 -6.2212 1.3245 0.0006 0.0021 -0.0018 5 FE 1s 0.0077 -2.0607 -0.0033 3.3259 0.0043 2.0134 -0.8979 -0.0004 -0.0006 0.0010 6 FE 1s -0.0127 0.0829 0.0012 -0.6107 0.0006 0.2792 0.2546 0.0002 -0.0003 -0.0001 7 FE 2px -0.0099 0.0000 -0.0031 0.0000 -0.0276 0.0001 0.0000 0.0079 0.0008 0.0172 8 FE 2px -0.0720 0.0000 -0.0231 -0.0001 -0.2024 0.0005 0.0001 0.0579 0.0058 0.1269 9 FE 2px -0.0258 0.0001 0.0109 0.0000 -0.1549 0.0003 0.0001 0.0536 0.0530 0.0828 10 FE 2px 0.5797 -0.0012 0.0272 0.0006 2.4438 -0.0062 -0.0007 -0.8238 -1.1327 0.1110 11 FE 2px -2.0959 0.0050 -1.4466 -0.0031 0.0347 0.0017 -0.0005 0.0542 0.8339 -1.5173 12 FE 2pz 0.0003 0.0151 0.0000 0.0050 0.0000 0.0290 0.0025 0.0000 0.0000 0.0000 13 FE 2pz 0.0024 0.1104 -0.0001 0.0369 0.0004 0.2130 0.0183 0.0001 -0.0002 0.0002 14 FE 2pz 0.0009 0.0055 0.0000 0.0424 0.0003 0.1509 -0.0281 -0.0001 -0.0002 0.0001 15 FE 2pz -0.0372 -1.1832 0.0032 -1.0069 -0.0014 -0.4934 -0.8439 -0.0006 0.0017 -0.0002 16 FE 2pz 0.1055 1.5501 -0.0041 0.4484 -0.0014 -0.5697 -0.0074 0.0002 0.0003 0.0000 17 FE 3d0 0.0040 -0.0915 -0.0001 0.0460 -0.0001 -0.1008 0.1412 0.0004 0.0001 -0.0001 18 FE 3d0 0.0046 0.0190 -0.0001 -0.0818 -0.0002 -0.1124 0.2202 0.0005 0.0001 -0.0002 19 FE 3d0 -0.0512 -0.3012 0.0017 1.1225 0.0006 1.2883 -4.3411 -0.0044 -0.0009 0.0016 20 FE 3d1+ -0.0375 0.0001 -0.0157 -0.0004 -0.0670 0.0003 0.0001 -0.0623 0.0832 -0.0804 21 FE 3d1+ -0.0342 0.0001 -0.0262 0.0000 0.0963 -0.0001 0.0000 -0.1324 0.0569 -0.0681 22 FE 3d1+ 0.6516 -0.0007 0.9347 0.0018 0.1057 -0.0006 -0.0012 2.0805 0.3107 1.3967 23 FE 3d2+ -0.0446 0.0004 -0.0355 0.0002 0.0372 0.0003 -0.0002 -0.1517 0.0320 0.0731 24 FE 3d2+ -0.0537 0.0003 -0.0666 -0.0001 -0.0647 0.0002 -0.0001 -0.1558 -0.0585 0.0478 25 FE 3d2+ 0.9059 -0.0018 0.9837 0.0014 0.1994 -0.0004 -0.0034 3.2119 -0.4528 -2.0444 26 FE 4f0 -0.0008 -0.0020 0.0003 0.0035 0.0008 -0.0016 -0.0010 0.0001 0.0001 0.0007 27 FE 4f1+ -0.0023 -0.0004 0.0034 -0.0008 -0.0012 0.0000 0.0004 0.0009 0.0055 0.0020 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0026 -0.0038 -0.0054 29 FE 4f3+ 0.0005 0.0019 -0.0001 0.0008 -0.0006 -0.0061 0.0019 -0.0008 0.0003 0.0004 30 H1 1s -0.0087 0.0728 0.0398 -0.0621 0.0149 0.0797 -0.0388 -0.0109 0.1763 -0.0221 31 H1 1s -0.1673 0.2265 0.0738 -0.4638 0.2347 0.8668 -0.1670 0.1520 2.3491 -0.7331 32 H2 1s 0.0091 0.1451 -0.0395 -0.1241 -0.0144 0.1587 -0.0776 0.0107 -0.1764 0.0222 33 H2 1s 0.1795 0.4490 -0.0715 -0.9262 -0.2303 1.7277 -0.3344 -0.1521 -2.3506 0.7344 34 O1 1s 0.0447 0.0228 0.0318 -0.0730 0.0511 0.0714 0.0266 -0.0224 0.0365 -0.0773 35 O1 1s -0.0980 -0.0560 -0.1067 0.2799 -0.5605 -0.6284 -0.0834 0.0749 -0.3423 1.1290 36 O1 2px 0.0149 -0.0817 -0.0708 -0.0656 0.0249 0.0164 0.0227 -0.0579 -0.2220 0.0461 37 O1 2px 0.0499 -0.1821 -0.1680 -0.0114 0.0990 0.0023 -0.0422 -0.2202 -0.7212 0.0096 38 O1 2px 0.7434 0.8449 0.7405 0.4356 -0.3996 -1.3126 -0.3409 -0.5463 -2.0654 2.1165 39 O23 1s -0.0416 0.0457 -0.0315 -0.1460 -0.0504 0.1425 0.0532 0.0224 -0.0368 0.0773 40 O23 1s 0.0929 -0.1122 0.1051 0.5598 0.5567 -1.2584 -0.1683 -0.0755 0.3445 -1.1301 41 O23 2px -0.1282 0.0820 -0.1525 0.0651 -0.0185 -0.0163 -0.0231 0.2132 -0.1011 0.0799 42 O23 2px -0.1976 0.1822 -0.3246 0.0107 0.0571 -0.0033 0.0414 0.5482 -0.2855 0.0557 43 O23 2px 2.4310 -0.8533 2.9905 -0.4277 -1.0837 1.3094 0.3417 1.4016 -1.7360 1.1386 44 O23 2py 0.0887 0.1408 0.0060 0.1129 0.0388 -0.0282 -0.0392 -0.1897 -0.1974 0.0071 45 O23 2py 0.1720 0.3140 -0.0071 0.0193 0.0808 -0.0057 0.0734 -0.5704 -0.6673 -0.0211 46 O23 2py -0.5529 -1.4678 -0.8667 -0.7512 0.1746 2.2671 0.5932 -1.4380 -1.3843 1.7877 47 N1 1s -0.0171 0.1051 -0.0267 0.0756 -0.0628 0.0354 0.0375 0.0084 -0.0060 -0.0734 48 N1 2px 0.3683 -0.0784 -0.1537 -0.1167 -0.1631 -0.0378 -0.0728 -0.1402 0.1058 0.0314 49 N1 2px 1.0195 -0.2315 -0.7948 -0.4114 -0.6298 -0.3266 -0.9951 -1.8735 0.6505 1.0020 50 N1 2py 0.0252 -0.1340 -0.0576 -0.2020 0.1178 -0.0667 -0.1265 0.0999 -0.0761 -0.0972 51 N1 2py 0.3169 -0.3956 0.1470 -0.7104 1.2371 -0.5720 -1.7291 1.3351 -0.3427 -0.0434 52 N1 2pz -0.1038 -0.0522 0.2305 -0.2167 -0.0280 -0.0109 0.2858 -0.0567 -0.1011 -0.1403 53 N1 2pz -0.3150 -0.2872 0.8705 -1.3413 0.4209 -0.7019 2.3969 -0.7430 -0.3334 0.0852 54 N2 1s 0.0185 0.0525 0.0264 0.0379 0.0629 0.0175 0.0187 -0.0083 0.0059 0.0733 55 N2 2px 0.2010 0.0767 -0.1273 0.1163 0.0207 0.0383 0.0729 0.0168 -0.0131 -0.0690 56 N2 2px 0.7844 0.2260 -0.2729 0.4100 0.7596 0.3267 0.9963 0.2222 0.0269 0.4624 57 N2 2pz 0.0830 -0.0266 -0.2297 -0.1088 0.0283 -0.0054 0.1428 0.0569 0.1009 0.1404 58 N2 2pz 0.2628 -0.1453 -0.8673 -0.6725 -0.4210 -0.3487 1.1971 0.7460 0.3337 -0.0864 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3431 0.6522 0.7814 0.8291 0.9124 1.1554 1.1937 1.2359 1.2765 1 FE 1s 0.1206 0.0437 0.0000 0.0026 -0.0003 0.0001 -0.0130 0.0001 0.0001 2 FE 1s 0.2322 0.1832 0.0000 0.0704 -0.0008 0.0001 -0.0313 0.0002 0.0005 3 FE 1s 0.4904 -0.2367 -0.0001 -0.2667 -0.0002 0.0002 -0.0553 -0.0002 -0.0008 4 FE 1s -3.5891 2.3327 -0.0021 -0.0124 0.0000 -0.0023 1.8832 0.0040 0.0047 5 FE 1s -0.2317 -0.4369 0.0005 -0.0068 0.0002 -0.0008 0.4511 -0.0010 -0.0036 6 FE 1s 0.3083 -0.2149 0.0001 -0.0051 0.0000 0.0004 -0.2442 0.0001 0.0009 7 FE 2px 0.0000 0.0000 -0.0272 0.0001 -0.0133 -0.0118 0.0000 -0.0148 0.0037 8 FE 2px -0.0001 -0.0002 -0.2054 0.0005 -0.1009 -0.0901 0.0001 -0.1136 0.0285 9 FE 2px -0.0001 0.0001 0.1247 -0.0003 0.0474 0.0928 -0.0001 0.0861 -0.0094 10 FE 2px 0.0012 -0.0004 -0.0806 -0.0001 0.0988 -0.8517 0.0000 0.0252 0.3556 11 FE 2px -0.0003 0.0007 0.6275 -0.0017 0.6172 0.4843 -0.0008 0.2938 -0.7161 12 FE 2pz -0.0186 0.0382 0.0000 -0.0017 0.0000 0.0000 -0.0056 0.0000 0.0000 13 FE 2pz -0.1368 0.2863 -0.0003 -0.0132 -0.0001 0.0001 -0.0430 0.0000 0.0000 14 FE 2pz -0.1872 -0.1356 0.0003 0.1218 0.0002 0.0000 0.0430 0.0000 0.0001 15 FE 2pz 2.6495 -0.0872 0.0003 -0.0929 -0.0003 0.0010 -0.9280 -0.0011 -0.0010 16 FE 2pz -0.3317 -0.4914 -0.0008 -0.7633 -0.0006 -0.0002 0.1073 -0.0019 -0.0047 17 FE 3d0 0.0271 -0.2348 0.0015 0.8290 0.0014 -0.0005 0.1037 -0.0002 -0.0006 18 FE 3d0 0.1585 0.3865 -0.0028 -1.5604 -0.0015 0.0002 -0.1251 0.0003 0.0010 19 FE 3d0 -1.8491 -0.6843 0.0037 2.0405 0.0020 0.0004 -0.2379 -0.0033 -0.0047 20 FE 3d1+ -0.0003 0.0001 0.3206 0.0000 -0.4554 -0.5295 -0.0012 0.0387 -0.2015 21 FE 3d1+ 0.0001 -0.0004 -0.9948 0.0007 0.8287 1.2813 0.0025 -0.0736 0.4216 22 FE 3d1+ -0.0005 0.0006 1.0619 -0.0009 -0.7669 -0.2005 -0.0011 0.4889 -0.2177 23 FE 3d2+ 0.0001 0.0003 0.0506 -0.0003 -0.6238 0.4814 0.0010 0.1115 0.1695 24 FE 3d2+ -0.0001 0.0003 0.1606 -0.0022 1.4441 -1.1409 -0.0025 -0.2550 -0.4190 25 FE 3d2+ -0.0001 -0.0009 -0.5946 0.0036 -2.0421 0.6551 0.0015 0.7463 0.2505 26 FE 4f0 0.0063 -0.0045 0.0005 0.0107 0.0003 0.0005 -0.0013 0.0006 -0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 -0.0001 -0.0028 0.0030 -0.0002 0.0000 -0.0067 28 FE 4f2+ 0.0003 0.0000 -0.0007 -0.0001 -0.0034 -0.0074 0.0001 -0.0059 0.0018 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0278 0.0850 0.1711 -0.0880 0.0358 -0.4717 0.7692 0.0844 0.7369 31 H1 1s 1.4303 -0.3443 -0.1360 0.1160 0.2166 1.2445 -1.3810 -0.0705 -1.5355 32 H2 1s 0.0561 0.1695 -0.1716 -0.1746 -0.0362 0.4684 1.5360 -0.0819 -0.7395 33 H2 1s 2.8644 -0.6890 0.1375 0.2320 -0.2166 -1.2387 -2.7547 0.0654 1.5353 34 O1 1s -0.0312 -0.0130 0.0178 0.0122 -0.0006 -0.1769 0.0196 -0.0147 0.0241 35 O1 1s -0.0387 -0.0365 0.2495 -0.1200 0.0801 -0.0771 0.2207 -0.0104 0.3300 36 O1 2px -0.2468 0.0928 0.0822 -0.0399 -0.0660 -0.0034 -0.2577 0.0574 -0.3771 37 O1 2px -0.7207 0.0370 0.1127 0.1002 0.0177 -0.5116 0.2314 -0.1393 0.2671 38 O1 2px -1.4343 0.2713 -0.0081 0.1346 -0.0582 -1.1090 0.7946 -0.1180 1.0703 39 O23 1s -0.0621 -0.0262 -0.0177 0.0246 0.0006 0.1768 0.0400 0.0148 -0.0237 40 O23 1s -0.0779 -0.0737 -0.2498 -0.2388 -0.0803 0.0757 0.4396 0.0109 -0.3314 41 O23 2px 0.2464 -0.0925 -0.2247 0.0397 0.2216 -0.0257 0.2558 0.0444 -0.1568 42 O23 2px 0.7212 -0.0369 0.3387 -0.1009 -0.1949 -0.1578 -0.2302 0.0271 0.0885 43 O23 2px 1.4354 -0.2720 -0.6333 -0.1319 -1.4847 -0.5358 -0.7917 0.0109 0.9112 44 O23 2py 0.4268 -0.1600 0.2250 0.0684 -0.2035 0.0097 0.4434 0.0416 -0.3445 45 O23 2py 1.2494 -0.0645 -0.0657 -0.1736 0.1324 -0.4989 -0.3990 -0.1777 0.2538 46 O23 2py 2.4864 -0.4696 0.3564 -0.2350 0.7895 -0.9674 -1.3740 -0.1446 0.7124 47 N1 1s -0.0281 0.1292 -0.1239 0.0449 -0.0490 -0.0195 -0.0025 -0.0129 0.0123 48 N1 2px -0.0918 -0.5723 0.0384 -0.1541 0.2389 0.0286 -0.0360 1.2821 -0.7975 49 N1 2px 0.0382 0.4978 -0.7975 0.3901 0.2584 0.0374 -0.1179 -1.2233 0.7082 50 N1 2py -0.1589 -0.9907 0.7010 -0.2679 0.1491 0.3774 -0.0589 -1.0379 0.0631 51 N1 2py 0.0663 0.8621 -0.7575 0.6760 -0.7189 -0.0884 -0.2058 0.8594 0.2496 52 N1 2pz -0.0799 -0.5035 0.4009 -0.2532 0.2088 0.2600 0.2211 0.5604 0.4791 53 N1 2pz 0.7942 1.4733 -0.8162 -0.0411 -0.1682 -0.1435 0.0004 -0.5151 -0.1257 54 N2 1s -0.0140 0.0648 0.1238 0.0221 0.0492 0.0195 -0.0013 0.0129 -0.0121 55 N2 2px 0.0917 0.5731 0.6256 0.1529 0.2491 0.3402 0.0355 -0.2599 -0.3492 56 N2 2px -0.0381 -0.4993 -1.0556 -0.3867 -0.4939 -0.0583 0.1190 0.1351 0.5740 57 N2 2pz -0.0400 -0.2522 -0.4009 -0.1256 -0.2094 -0.2603 0.1104 -0.5643 -0.4887 58 N2 2pz 0.3966 0.7375 0.8144 -0.0228 0.1676 0.1437 -0.0008 0.5214 0.1389 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1069 -1.5354 -0.9076 -0.7956 -0.7471 -0.7159 -1.0346 -0.9799 -0.1549 -0.0708 1 FE 2py -0.1580 -0.0091 0.0131 -0.0114 -0.0047 0.0000 -0.0008 0.0024 0.0055 -0.0047 2 FE 2py -1.0475 -0.0634 0.0932 -0.0819 -0.0339 0.0000 -0.0056 0.0179 0.0400 -0.0342 3 FE 2py -0.5510 -0.0197 0.0320 -0.0647 -0.0506 0.0006 -0.0046 -0.0117 -0.0187 -0.0268 4 FE 2py -0.0049 0.0469 -0.0749 0.1089 0.0619 -0.0003 0.0188 0.0054 0.5449 1.0357 5 FE 2py -0.0002 -0.0026 -0.0075 0.2180 0.2175 -0.0031 0.0142 0.0695 -1.8967 -1.4343 6 FE 3d2- -0.0008 -0.0201 0.0430 0.0895 -0.0329 0.0012 -1.1922 -0.4346 -0.0223 0.0549 7 FE 3d2- -0.0005 -0.0174 0.0181 0.0853 -0.0096 0.0007 -0.3192 -0.1091 -0.0159 -0.0380 8 FE 3d2- 0.0012 -0.0076 0.0440 0.1717 0.1490 -0.0025 0.0336 0.1106 0.0867 0.9352 9 FE 3d1- -0.0012 -0.0317 0.1206 0.0483 0.0790 -0.0013 0.4139 -1.2036 0.0085 0.0404 10 FE 3d1- -0.0005 -0.0307 0.0643 0.0645 0.0919 -0.0013 0.1151 -0.3106 -0.0333 -0.0462 11 FE 3d1- -0.0017 0.0010 0.0276 0.1407 0.1491 -0.0022 0.0052 0.0935 0.2571 -0.1909 12 FE 4f3- 0.0019 0.0001 0.0000 0.0004 0.0003 -0.0035 0.0000 0.0002 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0023 -0.0015 0.0037 -0.0002 -0.0008 -0.0009 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0012 -0.0036 0.0002 -0.0001 0.0000 -0.0004 -0.0002 -0.0002 0.0012 15 H2 1s -0.0002 -0.1727 -0.3295 -0.0212 0.0710 -0.0014 0.0001 -0.0582 0.0074 -0.0667 16 H2 1s -0.0011 -0.0216 -0.1358 -0.1591 -0.0942 0.0010 -0.0152 -0.0967 0.1293 0.6408 17 O1 2py -0.0008 0.0037 -0.0704 0.2885 -0.3744 -0.3474 0.0731 -0.0200 0.0512 0.0720 18 O1 2py -0.0017 0.0012 -0.0542 0.2277 -0.3241 -0.2938 0.0718 -0.0246 0.0084 0.0857 19 O1 2py -0.0002 0.0008 -0.0104 -0.0934 -0.1891 -0.0828 -0.0040 -0.0588 0.3542 -0.3701 20 O23 1s -0.0067 0.6250 -0.0959 -0.0507 0.0162 -0.0008 -0.0225 -0.1000 0.0665 -0.0867 21 O23 1s 0.0103 -0.7353 0.1712 -0.0118 -0.1765 0.0034 0.0461 0.1516 -0.3570 0.0733 22 O23 2px 0.0039 0.0247 0.4046 -0.2127 0.2425 -0.6247 -0.0570 0.0837 0.0094 -0.1548 23 O23 2px 0.0033 0.0032 0.3345 -0.1940 0.1875 -0.5276 -0.0541 0.0949 0.0975 -0.1361 24 O23 2px 0.0001 0.0107 0.0629 -0.0081 0.0681 -0.1503 0.0022 0.0483 0.0625 1.9472 25 O23 2py 0.0053 0.0501 0.5610 0.1962 -0.2859 0.3637 0.0474 0.1050 0.1186 -0.1248 26 O23 2py 0.0019 0.0081 0.4714 0.1085 -0.2865 0.3077 0.0495 0.1152 0.1856 -0.0644 27 O23 2py 0.0000 0.0196 0.0898 -0.2043 -0.2492 0.0897 -0.0045 -0.0337 0.8179 2.6314 28 N1 1s -0.0028 -0.0014 0.0098 0.1465 0.1282 -0.0017 0.0029 0.0318 0.0367 -0.0062 29 N1 2px 0.0020 0.0003 -0.0229 -0.3734 -0.3266 -0.0003 -0.0200 -0.0941 0.0414 -0.0908 30 N1 2px 0.0015 0.0041 -0.0299 -0.3930 -0.3280 0.0071 -0.0225 -0.1455 0.1747 -0.4687 31 N1 2py 0.0032 0.0018 -0.0402 -0.6399 -0.5536 0.0102 -0.0220 -0.1646 -0.0612 0.0839 32 N1 2py 0.0049 -0.0095 -0.0339 -0.7888 -0.6785 0.0077 -0.0471 -0.2747 0.1871 0.3981 33 N1 2pz 0.0028 0.0005 -0.0300 -0.5394 -0.4527 0.0060 -0.0156 -0.1370 0.0202 0.1655 34 N1 2pz 0.0033 -0.0011 -0.0368 -0.5690 -0.5232 0.0073 -0.0362 -0.2096 0.1510 0.5126 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0028 0.0063 -0.0008 -0.0666 0.1212 36 N2 2py 0.0013 -0.0083 0.0090 -0.0547 -0.0556 0.0022 -0.0041 -0.0114 -0.0581 0.6065 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0407 -0.0087 -0.0016 0.0535 0.0728 0.1265 0.2108 0.2184 0.2877 0.7810 1 FE 2py -0.0018 -0.0098 0.0001 -0.0031 0.0000 0.0276 0.0078 -0.0010 0.0172 0.0271 2 FE 2py -0.0133 -0.0718 0.0009 -0.0229 0.0002 0.2021 0.0575 -0.0068 0.1268 0.2041 3 FE 2py -0.0148 -0.0256 0.0003 0.0110 0.0002 0.1549 0.0523 -0.0539 0.0831 -0.1240 4 FE 2py -0.1244 0.5800 -0.0068 0.0268 -0.0024 -2.4464 -0.7975 1.1470 0.1075 0.0791 5 FE 2py 0.7405 -2.1050 0.0218 -1.4431 -0.0010 -0.0310 0.0388 -0.8351 -1.5172 -0.6212 6 FE 3d2- 0.0428 0.0429 -0.0006 0.0344 0.0000 0.0364 0.1487 0.0281 -0.0713 0.0534 7 FE 3d2- 0.0491 0.0525 -0.0006 0.0655 0.0000 -0.0653 0.1505 -0.0629 -0.0463 0.1508 8 FE 3d2- -0.4023 -0.9075 0.0100 -0.9831 -0.0007 0.1976 -3.2179 -0.3771 2.0418 -0.5785 9 FE 3d1- -0.0826 -0.0355 0.0004 -0.0150 0.0001 0.0652 -0.0622 -0.0797 -0.0787 -0.3207 10 FE 3d1- -0.0262 -0.0330 0.0004 -0.0257 -0.0001 -0.0977 -0.1311 -0.0520 -0.0660 1.0055 11 FE 3d1- 0.1044 0.6537 -0.0071 0.9342 0.0012 -0.1041 2.0690 -0.3582 1.3974 -1.0708 12 FE 4f3- -0.0005 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0024 -0.0041 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0022 0.0000 0.0016 0.0000 0.0017 0.0000 -0.0062 0.0017 -0.0040 15 H2 1s 0.0793 0.0148 -0.0002 -0.0685 -0.0001 0.0250 0.0256 0.3049 0.0383 0.2962 16 H2 1s -0.4130 0.3008 -0.0030 -0.1250 -0.0002 0.3963 -0.1733 4.0765 1.2677 -0.2425 17 O1 2py 0.0487 -0.0910 -0.0666 -0.0779 0.0666 0.0205 0.1622 -0.0098 0.0383 0.1788 18 O1 2py 0.0742 -0.1506 -0.1439 -0.1599 0.2037 -0.0052 0.4377 -0.0595 0.0344 -0.1894 19 O1 2py -0.1727 1.3879 0.6516 1.7448 -1.3068 0.5928 1.1232 0.4424 0.0545 0.4115 20 O23 1s 0.0572 -0.0759 0.0008 -0.0545 0.0001 0.0875 0.0400 0.0630 0.1341 0.0313 21 O23 1s -0.0497 0.1669 -0.0021 0.1834 -0.0007 -0.9667 -0.1417 -0.5947 -1.9571 0.4312 22 O23 2px 0.0468 0.0885 -0.1173 0.0056 0.1151 -0.0395 -0.1860 0.2014 0.0061 -0.2265 23 O23 2px 0.0620 0.1689 -0.2533 -0.0077 0.3529 -0.0823 -0.5557 0.6798 -0.0230 0.0647 24 O23 2px -1.0129 -0.5342 1.1591 -0.8641 -2.2684 -0.1732 -1.4056 1.4173 1.7849 -0.3508 25 O23 2py 0.1783 -0.0245 0.0675 -0.1451 -0.0669 -0.0268 0.0015 0.3292 0.0875 -0.0356 26 O23 2py 0.2558 -0.0002 0.1452 -0.3316 -0.2047 -0.1518 -0.0868 1.0582 0.0294 -0.2656 27 O23 2py -2.0994 1.8127 -0.6844 1.9828 1.3120 0.8806 -0.1903 3.3411 3.2004 0.2141 28 N1 1s -0.0212 -0.0313 0.0004 -0.0458 0.0001 0.1091 0.0148 0.0101 -0.1269 0.2137 29 N1 2px -0.2474 0.0279 0.3510 -0.0581 0.3113 -0.1188 0.1021 0.0739 -0.0974 -0.6983 30 N1 2px -0.6191 0.3342 1.0153 0.1444 1.2950 -1.2410 1.3442 0.3120 -0.0434 0.7516 31 N1 2py -0.0181 0.3904 -0.2070 -0.2214 -0.1803 0.0262 -0.0250 -0.0171 -0.0810 -0.8426 32 N1 2py -0.0740 1.3798 -0.6028 -0.6302 -0.7500 -0.8039 -0.3355 -0.2457 0.9517 1.6687 33 N1 2pz 0.2091 -0.1562 0.0011 0.3984 0.0003 0.0481 -0.0948 0.1769 -0.2429 -0.6905 34 N1 2pz 0.5885 -0.4869 0.0036 1.5046 0.0007 -0.7317 -1.2781 0.6055 0.1480 1.4098 35 N2 2py 0.2063 0.1776 0.2008 -0.0609 0.1797 0.1155 -0.1010 -0.0726 0.0438 0.1837 36 N2 2py 0.5021 0.4195 0.5832 -0.4425 0.7471 0.6705 -1.3317 -0.3926 0.5133 0.1832 Orbital 21 22 23 24 25 26 Energy 0.9097 1.1537 1.2356 1.2648 1.2765 1.2935 1 FE 2py 0.0135 -0.0119 -0.0148 0.0000 0.0035 0.0001 2 FE 2py 0.1025 -0.0908 -0.1136 0.0000 0.0272 0.0006 3 FE 2py -0.0483 0.0935 0.0859 -0.0005 -0.0084 -0.0002 4 FE 2py -0.0983 -0.8509 0.0260 0.0015 0.3591 0.0021 5 FE 2py -0.6233 0.4812 0.2970 -0.0013 -0.7180 -0.0055 6 FE 3d2- -0.6158 -0.4775 -0.1092 -0.0005 -0.1665 -0.0009 7 FE 3d2- 1.4491 1.1457 0.2526 0.0011 0.4170 0.0024 8 FE 3d2- -2.0533 -0.6609 -0.7455 0.0055 -0.2561 -0.0039 9 FE 3d1- 0.4459 -0.5249 0.0387 0.0017 -0.1970 -0.0027 10 FE 3d1- -0.8229 1.2863 -0.0754 -0.0048 0.4177 0.0063 11 FE 3d1- 0.7625 -0.2015 0.4888 -0.0020 -0.2148 -0.0032 12 FE 4f3- 0.0000 -0.0005 0.0002 -0.0187 0.0003 0.0010 13 FE 4f2- -0.0035 0.0076 0.0059 0.0003 -0.0015 0.0003 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0000 -0.0067 0.0000 15 H2 1s 0.0650 0.8033 -0.1421 0.0040 -1.2886 -0.0122 16 H2 1s 0.3756 -2.1299 0.1162 -0.0047 2.6793 0.0257 17 O1 2py -0.1676 -0.0159 0.0117 0.5632 0.0241 -0.1775 18 O1 2py 0.1334 0.0658 0.0627 -0.7539 -0.0325 0.2192 19 O1 2py 0.9766 0.0144 0.0491 0.5906 0.2543 0.0808 20 O23 1s -0.0007 0.3063 0.0253 -0.0012 -0.0430 0.0002 21 O23 1s 0.1418 0.1273 0.0202 0.0014 -0.5740 -0.0049 22 O23 2px 0.2009 0.0081 0.0425 0.9635 -0.3395 -0.3041 23 O23 2px -0.1300 -0.4998 -0.1778 -1.2839 0.2485 0.3722 24 O23 2px -0.7956 -0.9651 -0.1413 1.0174 0.7175 0.1425 25 O23 2py 0.0143 -0.0178 0.0919 -0.5546 -0.5574 0.1681 26 O23 2py 0.0399 -0.7339 -0.1753 0.7436 0.3880 -0.2102 27 O23 2py 0.5767 -1.6430 -0.1590 -0.5884 1.7441 -0.0626 28 N1 1s 0.0867 -0.0340 -0.0226 -0.0002 0.0212 0.0004 29 N1 2px -0.1560 0.3784 -1.0323 0.4238 0.0455 1.3402 30 N1 2px 0.7275 -0.0863 0.8537 -0.4430 0.2641 -1.0616 31 N1 2py -0.4178 0.4653 0.0851 -0.2386 -0.7234 -0.7736 32 N1 2py 0.5840 -0.0640 -0.2340 0.2474 0.9940 0.6195 33 N1 2pz -0.3668 0.4548 0.9676 -0.0055 0.8403 -0.0021 34 N1 2pz 0.3002 -0.2489 -0.8943 0.0059 -0.2322 0.0048 35 N2 2py -0.0740 -0.0952 0.9484 0.2408 -0.4147 0.7660 36 N2 2py -0.3378 0.0429 -0.8666 -0.2492 0.2787 -0.6111 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6744 -3.1054 -3.1068 -0.8752 -0.7869 -0.7742 -0.7516 -0.9750 -1.0346 -0.7455 1 FE 1s -0.6130 -0.0005 0.0000 -0.0964 0.0001 -0.0002 -0.0169 -0.0004 0.0002 0.0057 2 FE 1s -1.0867 0.0010 0.0002 -0.2029 0.0002 -0.0003 -0.0372 -0.0009 0.0005 0.0084 3 FE 1s -0.7213 -0.0078 -0.0005 -0.1923 0.0000 -0.0004 -0.0380 -0.0005 -0.0001 0.0326 4 FE 1s -0.0274 0.0204 0.0013 0.1407 0.0049 0.0020 0.5333 0.0042 0.0009 -0.1715 5 FE 1s 0.0264 0.0179 0.0017 0.2255 -0.0153 -0.0019 -1.2102 -0.0027 -0.0007 0.0950 6 FE 1s 0.0003 0.0051 0.0002 -0.0989 0.0008 -0.0002 0.0771 0.0001 0.0002 -0.0109 7 FE 2px 0.0000 0.0045 -0.1578 0.0000 -0.0190 -0.0051 0.0002 0.0024 -0.0007 0.0000 8 FE 2px 0.0000 0.0297 -1.0469 -0.0002 -0.1361 -0.0361 0.0016 0.0173 -0.0049 -0.0001 9 FE 2px 0.0000 0.0156 -0.5522 -0.0001 -0.0586 -0.0493 0.0005 -0.0086 -0.0024 0.0000 10 FE 2px 0.0001 0.0006 -0.0014 0.0003 0.1854 -0.0975 -0.0022 -0.0997 0.0131 -0.0001 11 FE 2px 0.0000 0.0000 0.0011 -0.0002 0.1598 0.4063 -0.0027 0.1068 0.0056 0.0002 12 FE 2pz 0.0000 0.1578 0.0045 -0.0047 0.0001 0.0000 0.0143 0.0000 0.0000 0.0011 13 FE 2pz 0.0003 1.0461 0.0296 -0.0331 0.0010 0.0001 0.1023 0.0001 -0.0002 0.0077 14 FE 2pz -0.0003 0.5554 0.0158 -0.0649 0.0013 0.0001 0.0970 0.0001 0.0000 -0.0067 15 FE 2pz 0.0055 -0.0185 -0.0015 0.3688 -0.0077 -0.0001 -0.6531 -0.0024 -0.0011 0.1480 16 FE 2pz -0.0058 -0.0092 -0.0006 0.2287 -0.0002 0.0007 -0.0268 0.0002 -0.0002 0.0088 17 FE 3d0 -0.0013 -0.0010 0.0000 -0.0293 0.0004 -0.0019 -0.0766 0.0074 0.0097 -1.2505 18 FE 3d0 -0.0017 0.0053 0.0002 -0.0247 0.0004 -0.0009 -0.0169 0.0022 0.0039 -0.4206 19 FE 3d0 -0.0041 0.0126 0.0006 -0.3161 0.0060 0.0000 0.5084 0.0010 0.0010 -0.0850 20 FE 3d1+ 0.0000 0.0000 -0.0015 -0.0002 -0.0601 0.1256 0.0008 -1.0197 -0.7243 -0.0121 21 FE 3d1+ 0.0000 0.0000 -0.0018 -0.0001 -0.0153 0.1280 0.0001 -0.3066 -0.2358 -0.0037 22 FE 3d1+ -0.0001 -0.0003 -0.0027 -0.0010 0.0788 0.4320 -0.0016 0.2192 0.0038 0.0011 23 FE 3d2+ 0.0000 -0.0001 0.0008 0.0000 0.0813 -0.1022 -0.0019 0.7348 -1.0031 -0.0039 24 FE 3d2+ -0.0007 0.0000 0.0004 -0.0012 0.0323 -0.0962 -0.0008 0.2105 -0.3141 -0.0004 25 FE 3d2+ 0.0002 0.0000 0.0020 -0.0006 0.0638 0.0155 -0.0008 -0.0245 0.0072 0.0003 26 FE 4f0 0.0003 0.0006 0.0000 0.0012 0.0003 0.0012 0.0036 0.0002 0.0001 -0.0005 27 FE 4f1+ 0.0000 0.0000 -0.0010 -0.0005 -0.0006 0.0005 0.0004 0.0006 0.0000 0.0000 28 FE 4f2+ 0.0000 0.0004 0.0004 0.0007 -0.0029 0.0000 -0.0005 0.0005 -0.0001 0.0001 29 FE 4f3+ 0.0000 -0.0003 -0.0004 0.0011 0.0000 0.0000 0.0032 0.0000 0.0000 -0.0007 30 O1 2pz -0.0007 -0.0022 -0.0038 0.1764 0.4351 -0.1723 0.2679 -0.1030 0.0295 -0.0460 31 O1 2pz 0.0002 -0.0020 -0.0038 0.1440 0.3698 -0.1065 0.2178 -0.1041 0.0288 -0.0408 32 O1 2pz -0.0017 0.0025 -0.0005 -0.1756 -0.0089 -0.2119 0.3580 -0.0826 -0.0029 -0.0431 33 O23 2pz -0.0015 -0.0047 0.0037 0.3486 -0.4275 0.1733 0.5485 0.1045 -0.0292 -0.0927 34 O23 2pz 0.0001 -0.0038 0.0033 0.2844 -0.3641 0.1072 0.4472 0.1050 -0.0285 -0.0818 35 O23 2pz -0.0033 0.0050 0.0007 -0.3534 0.0226 0.2116 0.7125 0.0840 0.0044 -0.0847 36 N1 1s -0.0021 0.0027 -0.0014 0.1146 0.0357 0.1080 -0.1016 0.0212 0.0003 0.0074 37 N1 2px -0.0001 -0.0019 0.0008 -0.2791 -0.0771 -0.2634 0.2517 -0.0637 -0.0123 -0.0140 38 N1 2px 0.0006 -0.0012 0.0020 -0.2683 -0.2043 -0.4829 0.2750 -0.1636 -0.0004 -0.0258 39 N1 2py -0.0002 -0.0034 0.0018 -0.4830 -0.1642 -0.4645 0.4360 -0.1048 0.0081 -0.0241 40 N1 2py 0.0010 -0.0022 0.0024 -0.4647 -0.1257 -0.4385 0.4725 -0.1457 -0.0039 -0.0440 41 N1 2pz -0.0002 -0.0025 0.0015 -0.3925 -0.1336 -0.3816 0.3397 -0.0863 -0.0060 -0.0362 42 N1 2pz 0.0018 -0.0053 0.0018 -0.4234 -0.1448 -0.4663 0.4276 -0.1616 -0.0025 -0.0236 43 N2 1s -0.0011 0.0013 0.0015 0.0574 -0.0377 -0.1079 -0.0501 -0.0213 -0.0004 0.0037 44 N2 2px 0.0002 0.0019 0.0021 0.2793 -0.1906 -0.5336 -0.2478 -0.1232 0.0005 0.0138 45 N2 2px -0.0004 0.0012 0.0033 0.2691 -0.2217 -0.6217 -0.2690 -0.2091 -0.0043 0.0247 46 N2 2pz -0.0001 -0.0012 -0.0016 -0.1963 0.1403 0.3810 0.1670 0.0866 0.0065 -0.0179 47 N2 2pz 0.0008 -0.0027 -0.0022 -0.2125 0.1531 0.4661 0.2105 0.1622 0.0028 -0.0110 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1787 -0.1372 -0.1040 -0.0334 -0.0263 -0.0004 -0.0006 0.0713 0.0837 0.1364 1 FE 1s -0.0145 0.0000 -0.0094 0.0001 -0.0040 0.0291 -0.0061 0.1688 -0.0003 0.0000 2 FE 1s -0.0291 0.0000 -0.0164 0.0003 0.0057 0.0646 -0.0136 0.3220 -0.0005 -0.0001 3 FE 1s -0.0466 -0.0001 -0.0420 -0.0004 -0.0664 0.0770 -0.0159 0.6351 -0.0009 -0.0003 4 FE 1s 0.4116 0.0006 0.5123 0.0073 0.9575 0.6393 -0.1385 -4.5065 0.0058 0.0010 5 FE 1s -6.6498 -0.0027 -7.8854 0.0500 5.4208 -13.2340 2.7697 0.6830 -0.0051 -0.0303 6 FE 1s 0.9495 0.0009 -8.2634 0.0287 3.1801 -4.4922 0.9395 0.2101 -0.0013 -0.0013 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0006 -0.0028 0.0000 -0.0140 -0.0223 8 FE 2px 0.0000 -0.0183 0.0000 -0.0072 -0.0001 -0.0043 -0.0206 0.0000 -0.1023 -0.1633 9 FE 2px 0.0000 -0.0128 0.0000 -0.0325 0.0003 0.0061 0.0289 -0.0001 -0.0980 -0.1019 10 FE 2px 0.0001 0.1904 0.0000 0.6308 -0.0068 -0.1321 -0.6258 0.0015 2.3665 1.6742 11 FE 2px -0.0002 4.1500 0.0007 2.3664 -0.0254 -0.4196 -1.9858 0.0017 0.8677 -2.4993 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0001 0.0100 -0.0021 0.0118 0.0000 0.0000 13 FE 2pz -0.0354 0.0000 -0.0219 0.0001 -0.0003 0.0730 -0.0154 0.0866 -0.0001 0.0000 14 FE 2pz 0.0222 0.0000 0.0169 0.0000 -0.0131 -0.0800 0.0168 0.0328 0.0000 0.0000 15 FE 2pz -0.3280 0.0004 -0.2383 -0.0007 0.0429 1.3944 -0.2918 -1.4057 0.0021 0.0006 16 FE 2pz 3.2880 0.0008 5.1635 -0.0268 -2.9280 7.8860 -1.6534 -0.2513 0.0018 0.0068 17 FE 3d0 -0.0378 0.0000 -0.0424 -0.0009 -0.0856 0.0716 -0.0148 -0.0256 0.0001 0.0000 18 FE 3d0 0.0012 0.0000 -0.0082 -0.0005 -0.0466 -0.0122 0.0026 -0.0195 0.0001 0.0000 19 FE 3d0 0.5467 -0.0003 0.4620 -0.0038 -0.4495 -2.2019 0.4634 0.9470 -0.0017 0.0019 20 FE 3d1+ 0.0000 -0.0553 0.0000 0.0577 -0.0005 -0.0016 -0.0072 -0.0004 -0.0069 -0.0896 21 FE 3d1+ 0.0000 -0.0073 0.0000 0.0471 -0.0004 -0.0003 -0.0010 0.0000 -0.0016 0.0427 22 FE 3d1+ -0.0003 -0.6889 -0.0002 -0.5050 0.0056 0.0450 0.2108 0.0015 0.0762 0.0698 23 FE 3d2+ 0.0001 0.0099 0.0001 0.0967 -0.0006 0.0040 0.0195 0.0004 -0.0030 0.0657 24 FE 3d2+ 0.0000 -0.0183 0.0001 0.0361 -0.0002 0.0022 0.0107 0.0000 -0.0029 0.0131 25 FE 3d2+ 0.0000 0.4677 0.0000 0.2376 -0.0029 -0.0754 -0.3558 0.0007 0.3071 -1.0675 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0010 -0.0002 -0.0002 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0010 -0.0027 -0.0005 -0.0001 -0.0007 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0007 0.0005 0.0019 -0.0003 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0001 0.0003 0.0017 0.0007 -0.0001 30 O1 2pz -0.0289 -0.0595 -0.0018 0.0459 0.0778 0.0377 -0.1008 0.0727 0.0533 -0.1220 31 O1 2pz -0.0434 -0.0740 -0.0085 0.0493 0.1262 0.0958 -0.1484 0.0666 0.1428 -0.2846 32 O1 2pz 0.4353 -0.5553 0.3792 -0.7576 -0.7923 -0.7158 1.2086 0.9179 -2.4563 1.1059 33 O23 2pz -0.0576 0.0593 -0.0035 -0.0439 0.1570 0.1311 0.0643 0.1452 -0.0536 0.1214 34 O23 2pz -0.0867 0.0740 -0.0169 -0.0462 0.2543 0.2689 0.0704 0.1323 -0.1433 0.2837 35 O23 2pz 0.8704 0.5553 0.7586 0.7373 -1.6094 -2.0714 -0.6144 1.8464 2.4540 -1.0945 36 N1 1s -0.0495 -0.0112 -0.0332 0.0059 0.0298 0.1056 -0.0349 0.1001 -0.0207 -0.0923 37 N1 2px 0.0050 0.1096 0.0077 -0.3637 -0.0897 -0.0124 0.3021 -0.1387 0.3189 -0.0756 38 N1 2px -0.0005 0.0139 0.0040 -1.0766 -0.3235 -0.0394 0.9394 -0.6422 1.5306 -0.0347 39 N1 2py 0.0086 -0.0926 0.0133 0.2469 -0.1641 -0.1050 0.1264 -0.2412 -0.1056 0.0335 40 N1 2py -0.0009 -0.2810 0.0068 0.8057 -0.5872 -0.3406 0.3346 -1.1163 -0.1996 0.6033 41 N1 2pz 0.1188 -0.0148 0.1805 -0.1633 0.3108 -0.3513 -0.1248 -0.0790 -0.0754 0.0980 42 N1 2pz 0.0093 -0.0984 0.1688 -0.4362 0.8955 -0.8989 -0.4639 -0.5749 -0.1911 1.0922 43 N2 1s -0.0248 0.0112 -0.0166 -0.0056 0.0150 0.0567 0.0007 0.0500 0.0205 0.0923 44 N2 2px -0.0050 -0.0253 -0.0077 0.0340 0.0940 0.1213 0.2140 0.1390 0.0673 -0.0090 45 N2 2px 0.0006 -0.2364 -0.0038 0.1680 0.3357 0.3669 0.6135 0.6444 0.5896 0.5048 46 N2 2pz 0.0595 0.0147 0.0905 0.1676 0.1543 -0.1159 0.2222 -0.0391 0.0755 -0.0975 47 N2 2pz 0.0048 0.0985 0.0849 0.4480 0.4451 -0.2524 0.7041 -0.2862 0.1926 -1.0897 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1699 0.2108 0.2659 0.3379 0.3411 0.7421 0.7880 0.9768 1.2145 1.2190 1 FE 1s -0.0481 0.0480 -0.0002 0.1505 0.0010 -0.0001 0.0104 -0.0003 -0.0022 0.1208 2 FE 1s -0.1095 0.0588 -0.0003 0.2930 0.0020 0.0001 -0.0774 -0.0008 -0.0059 0.3223 3 FE 1s -0.1092 0.3331 -0.0004 0.5986 0.0042 -0.0014 0.4884 0.0000 -0.0046 0.2327 4 FE 1s -0.5376 -3.9641 0.0018 -3.5995 -0.0244 0.0100 -3.6844 0.0003 0.0431 -2.2651 5 FE 1s -27.0777 29.6443 0.0123 -6.2098 -0.0420 -0.0288 9.8589 0.0020 0.0911 -4.9720 6 FE 1s -2.2112 1.3866 0.0009 -1.0539 -0.0069 0.0006 -0.2692 0.0003 -0.0057 0.3842 7 FE 2px 0.0000 0.0000 -0.0094 0.0002 -0.0333 -0.0262 -0.0001 0.0060 -0.0044 -0.0001 8 FE 2px 0.0001 0.0000 -0.0693 0.0015 -0.2456 -0.1969 -0.0006 0.0451 -0.0334 -0.0007 9 FE 2px 0.0001 0.0000 -0.0832 0.0013 -0.2190 0.1122 0.0003 -0.0075 0.0767 0.0015 10 FE 2px -0.0012 0.0007 1.6521 -0.0274 4.5172 -0.8389 -0.0022 -0.4772 -0.4458 -0.0094 11 FE 2px 0.0031 -0.0007 0.8844 -0.0125 1.8455 1.2176 0.0035 0.0801 0.3841 0.0066 12 FE 2pz -0.0110 0.0122 0.0000 -0.0242 -0.0002 0.0001 -0.0397 0.0000 0.0001 -0.0061 13 FE 2pz -0.0805 0.0897 0.0001 -0.1785 -0.0012 0.0008 -0.2988 0.0001 0.0007 -0.0465 14 FE 2pz -0.1580 0.0353 0.0002 -0.2944 -0.0020 -0.0003 0.0838 -0.0001 0.0034 -0.1700 15 FE 2pz 4.7957 0.7206 -0.0045 6.8881 0.0452 -0.0046 1.9533 -0.0005 -0.0710 3.7741 16 FE 2pz 7.3500 -6.6941 -0.0031 2.1089 0.0142 0.0016 -0.5213 -0.0008 -0.0117 0.5391 17 FE 3d0 0.0254 0.1187 0.0004 -0.2129 -0.0014 0.0004 -0.1466 0.0004 -0.0129 0.6977 18 FE 3d0 -0.0178 0.1585 0.0003 -0.0356 -0.0004 -0.0007 0.2874 0.0005 0.0356 -1.9384 19 FE 3d0 -2.5121 -8.2255 0.0002 -2.1410 -0.0129 0.0113 -3.9676 -0.0003 -0.0078 0.3406 20 FE 3d1+ 0.0001 -0.0001 -0.1251 -0.0006 0.0099 0.2421 0.0006 -0.3546 -0.7522 -0.0133 21 FE 3d1+ 0.0000 0.0000 -0.0816 -0.0003 0.0942 -0.7921 -0.0024 0.7698 1.6776 0.0296 22 FE 3d1+ -0.0001 -0.0011 3.0782 0.0317 -4.6799 1.6143 0.0048 -1.2829 -0.5656 -0.0062 23 FE 3d2+ -0.0002 0.0000 -0.1494 0.0003 0.0181 -0.1434 -0.0005 -0.7660 0.3306 0.0059 24 FE 3d2+ 0.0000 -0.0001 -0.1831 -0.0001 0.0017 0.4773 0.0019 1.6304 -0.7144 -0.0138 25 FE 3d2+ 0.0018 -0.0009 5.0100 0.0001 0.3247 0.0613 0.0001 -1.9900 -0.0536 0.0019 26 FE 4f0 -0.0035 -0.0042 0.0001 -0.0032 -0.0007 0.0003 -0.0036 0.0000 0.0010 -0.0179 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0002 -0.0062 0.0013 -0.0003 0.0019 0.0095 0.0004 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0004 0.0063 -0.0019 0.0003 -0.0005 -0.0047 -0.0001 29 FE 4f3+ 0.0017 -0.0011 -0.0014 0.0054 0.0004 -0.0003 0.0003 0.0004 -0.0001 0.0099 30 O1 2pz -0.0846 -0.0015 -0.0813 0.1474 -0.1579 -0.0596 0.0092 -0.0839 0.2091 -0.1223 31 O1 2pz -0.2018 -0.0287 -0.2167 0.3500 -0.5086 -0.0467 0.1859 0.0372 0.2059 0.3207 32 O1 2pz 1.9240 -4.2276 -2.1975 -0.2800 -0.3139 -0.5370 -2.2346 0.7403 0.0176 0.4793 33 O23 2pz -0.1694 -0.0028 0.0813 0.2917 0.1607 0.0595 0.0191 0.0842 -0.2014 -0.2544 34 O23 2pz -0.4046 -0.0570 0.2166 0.6916 0.5163 0.0456 0.3727 -0.0367 -0.2260 0.6270 35 O23 2pz 3.8519 -8.4572 2.1947 -0.5639 0.3089 0.5563 -4.4642 -0.7405 -0.0423 0.9639 36 N1 1s 0.0376 -0.0382 0.0051 -0.0323 0.0789 -0.1261 -0.1555 0.0006 -0.0242 -0.0155 37 N1 2px -0.0145 -0.1324 -0.1282 -0.1353 0.1078 0.0345 0.5692 0.1688 0.2060 0.2760 38 N1 2px 0.0123 -1.3168 -2.2715 0.5379 0.3988 -1.0916 -1.0814 0.4174 0.0967 0.1614 39 N1 2py -0.0249 -0.2294 0.1398 -0.2328 0.0089 0.7141 0.9879 -0.2790 0.2639 0.4784 40 N1 2py 0.0227 -2.2816 2.3901 0.9423 -0.4058 -0.7302 -1.8693 -0.5735 -0.1473 0.2745 41 N1 2pz 0.2400 0.0094 -0.0927 -0.1641 0.1022 0.5002 0.5625 0.1387 0.3324 -0.6876 42 N1 2pz 2.3517 1.9737 -0.9715 0.4926 0.8472 -1.0255 -0.9111 0.1407 -0.1063 0.5043 43 N2 1s 0.0186 -0.0191 -0.0051 -0.0153 -0.0791 0.1268 -0.0772 -0.0004 0.0246 -0.0071 44 N2 2px 0.0143 0.1325 0.0572 0.1339 0.0643 0.6409 -0.5676 -0.1566 0.3444 -0.2695 45 N2 2px -0.0140 1.3168 0.9357 -0.5397 -0.1625 -1.1878 1.0746 -0.2877 -0.0687 -0.1582 46 N2 2pz 0.1201 0.0046 0.0927 -0.0808 -0.1039 -0.5029 0.2790 -0.1395 -0.3161 -0.3555 47 N2 2pz 1.1771 0.9856 0.9707 0.2545 -0.8433 1.0294 -0.4508 -0.1402 0.0968 0.2585 Orbital 31 32 33 Energy 1.2820 1.2941 1.2988 1 FE 1s 0.0011 -0.0711 0.0019 2 FE 1s 0.0026 -0.1620 0.0042 3 FE 1s 0.0045 -0.2741 0.0080 4 FE 1s -0.0214 1.2316 -0.0332 5 FE 1s -0.0530 3.3049 -0.0833 6 FE 1s -0.0121 0.8323 -0.0254 7 FE 2px -0.0026 -0.0002 -0.0041 8 FE 2px -0.0200 -0.0012 -0.0320 9 FE 2px 0.0298 0.0020 0.0601 10 FE 2px -0.0426 -0.0043 -0.2217 11 FE 2px -0.5514 -0.0227 -0.4559 12 FE 2pz 0.0000 -0.0009 0.0001 13 FE 2pz 0.0001 -0.0071 0.0006 14 FE 2pz -0.0025 0.1508 -0.0043 15 FE 2pz 0.0347 -2.0244 0.0533 16 FE 2pz 0.0259 -1.7040 0.0487 17 FE 3d0 0.0070 -0.4095 0.0106 18 FE 3d0 -0.0193 1.1388 -0.0294 19 FE 3d0 0.0240 -1.5767 0.0457 20 FE 3d1+ -0.1655 -0.0018 -0.0184 21 FE 3d1+ 0.4757 0.0089 0.1527 22 FE 3d1+ -1.7205 -0.0171 0.3020 23 FE 3d2+ -0.1416 -0.0005 0.0634 24 FE 3d2+ 0.3039 -0.0019 -0.2537 25 FE 3d2+ -1.9767 -0.0242 0.1519 26 FE 4f0 -0.0006 0.0089 -0.0007 27 FE 4f1+ 0.0023 0.0003 -0.0028 28 FE 4f2+ 0.0008 -0.0005 -0.0009 29 FE 4f3+ 0.0011 -0.0063 0.0007 30 O1 2pz -0.0743 0.1766 -0.1457 31 O1 2pz 0.1801 -0.4453 0.3474 32 O1 2pz 0.6784 -0.0671 -0.5344 33 O23 2pz 0.0656 0.3684 0.1290 34 O23 2pz -0.1580 -0.9238 -0.3065 35 O23 2pz -0.6750 -0.1169 0.5344 36 N1 1s 0.0116 0.0325 0.0149 37 N1 2px -1.0493 0.2427 -1.3942 38 N1 2px 1.6387 -0.3800 1.4008 39 N1 2py 1.0335 0.5396 0.1158 40 N1 2py -1.3498 -0.7925 0.0211 41 N1 2pz -0.6187 -1.1906 0.6627 42 N1 2pz 0.8767 1.8916 -0.5634 43 N2 1s -0.0124 0.0152 -0.0163 44 N2 2px 0.3828 -0.3125 -0.5679 45 N2 2px -0.3701 0.4617 0.6798 46 N2 2pz 0.6445 -0.6083 -0.6069 47 N2 2pz -0.9191 0.9476 0.4769 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1064 -0.7861 -0.7727 -1.0433 -0.9838 -0.1374 -0.0341 -0.0005 0.0114 0.0836 1 FE 2py 0.1580 0.0194 -0.0039 0.0006 -0.0023 -0.0025 -0.0010 -0.0029 0.0000 0.0139 2 FE 2py 1.0479 0.1386 -0.0278 0.0043 -0.0170 -0.0184 -0.0074 -0.0211 -0.0001 0.1020 3 FE 2py 0.5519 0.0613 -0.0457 0.0026 0.0098 -0.0127 -0.0325 0.0295 0.0003 0.0979 4 FE 2py 0.0006 -0.1823 -0.1050 -0.0089 0.0876 0.1927 0.6290 -0.6383 -0.0052 -2.3657 5 FE 2py -0.0013 -0.1848 0.3974 -0.0021 -0.1009 4.1416 2.3707 -2.0335 -0.0141 -0.8695 6 FE 3d2- 0.0008 0.0702 0.0989 -1.0340 0.7360 -0.0080 -0.0855 -0.0171 0.0001 -0.0027 7 FE 3d2- 0.0003 0.0267 0.0985 -0.2805 0.1778 0.0193 -0.0296 -0.0092 0.0000 -0.0027 8 FE 3d2- 0.0023 0.0659 -0.0120 0.0214 -0.0225 -0.4686 -0.2287 0.3663 0.0023 0.3077 9 FE 3d1- 0.0011 0.0509 0.1228 0.7263 1.0481 -0.0471 0.0501 -0.0061 -0.0002 0.0071 10 FE 3d1- 0.0016 0.0083 0.1311 0.2054 0.2672 -0.0027 0.0427 -0.0002 -0.0001 0.0016 11 FE 3d1- 0.0029 -0.1050 0.4246 -0.0160 -0.1976 -0.6898 -0.5131 0.2133 0.0016 -0.0760 12 FE 4f3- -0.0019 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0004 -0.0004 0.0008 -0.0009 0.0025 -0.0014 0.0003 -0.0003 14 FE 4f1- -0.0007 0.0006 0.0004 0.0001 -0.0002 -0.0001 -0.0010 -0.0018 0.0000 -0.0002 15 O23 2pz -0.0065 0.7294 0.3463 0.0475 -0.1718 0.1011 -0.0793 0.1557 0.0011 0.0922 16 O23 2pz -0.0063 0.6244 0.2256 0.0471 -0.1679 0.1268 -0.0847 0.2161 0.0016 0.2477 17 O23 2pz -0.0015 -0.0491 0.3637 -0.0111 -0.1259 0.9572 1.2921 -1.7932 -0.0141 -4.2545 18 N1 1s 0.0026 -0.0756 0.1828 -0.0006 -0.0353 -0.0201 0.0098 -0.0218 -0.0002 0.0356 19 N1 2px -0.0019 0.1982 -0.4538 -0.0055 0.1011 -0.0913 0.2469 0.1043 -0.4462 0.1061 20 N1 2px -0.0027 0.1590 -0.4290 -0.0002 0.1316 -0.2780 0.8022 0.2635 -1.4975 0.2019 21 N1 2py -0.0032 0.3250 -0.7814 0.0028 0.1774 0.0056 -0.0765 0.4100 0.2597 -0.1967 22 N1 2py -0.0051 0.4202 -0.9631 0.0024 0.3005 -0.3040 -0.1389 1.2045 0.8695 -1.2983 23 N1 2pz -0.0027 0.2792 -0.6453 0.0083 0.1442 -0.0231 -0.2870 -0.3348 -0.0005 0.1309 24 N1 2pz -0.0037 0.3098 -0.7877 0.0059 0.2522 -0.1646 -0.7637 -1.1010 -0.0021 0.3342 25 N2 2py 0.0001 -0.0090 0.0021 0.0062 0.0012 0.0821 -0.2538 0.1181 -0.2571 -0.1897 26 N2 2py -0.0004 0.0729 -0.1106 0.0013 0.0363 0.0893 -0.7693 0.3851 -0.8620 -0.8217 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1359 0.2647 0.3413 0.7414 0.9708 1.2096 1.2529 1.2817 1.2988 1 FE 2py 0.0222 0.0093 0.0332 -0.0261 -0.0060 -0.0045 0.0000 -0.0027 0.0041 2 FE 2py 0.1630 0.0681 0.2455 -0.1966 -0.0453 -0.0345 -0.0002 -0.0205 0.0315 3 FE 2py 0.1018 0.0824 0.2193 0.1115 0.0076 0.0784 0.0004 0.0303 -0.0593 4 FE 2py -1.6770 -1.6373 -4.5235 -0.8339 0.4755 -0.4583 -0.0005 -0.0393 0.2192 5 FE 2py 2.5054 -0.8805 -1.8476 1.2159 -0.0774 0.3831 -0.0064 -0.5637 0.4463 6 FE 3d2- 0.0586 -0.1375 0.0161 0.1394 -0.7370 -0.3181 0.0008 0.1356 0.0626 7 FE 3d2- 0.0082 -0.1733 -0.0006 -0.4834 1.6410 0.7155 -0.0014 -0.2998 -0.2560 8 FE 3d2- -1.0668 5.0005 0.3430 -0.0610 -2.0165 0.0704 0.0145 1.9672 0.1886 9 FE 3d1- 0.0817 0.1153 -0.0075 0.2342 0.3420 -0.7270 -0.0014 -0.1539 0.0134 10 FE 3d1- -0.0483 0.0737 -0.0924 -0.8024 -0.7766 1.6863 0.0046 0.4636 -0.1397 11 FE 3d1- -0.0654 -3.0851 4.6688 1.6187 1.3073 -0.5741 -0.0126 -1.7087 -0.3347 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0013 -0.0009 13 FE 4f2- 0.0021 0.0016 0.0065 0.0019 -0.0002 0.0049 -0.0003 -0.0011 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0011 -0.0022 0.0090 0.0000 0.0022 0.0020 15 O23 2pz -0.2075 -0.1404 -0.2756 0.1071 -0.1464 -0.3574 0.0016 0.1293 -0.2409 16 O23 2pz -0.4889 -0.3728 -0.8875 0.0864 0.0599 -0.3849 -0.0042 -0.3049 0.5708 17 O23 2pz 1.9095 -3.7984 -0.5540 0.9411 1.3025 -0.0474 -0.0051 -1.1512 -0.9471 18 N1 1s 0.1604 -0.0083 -0.1369 -0.2188 -0.0012 -0.0439 0.0003 0.0218 -0.0272 19 N1 2px -0.0349 -0.1404 -0.0109 0.7140 0.2755 0.2859 -1.3938 1.0531 -0.1174 20 N1 2px -0.6060 -2.3928 0.4036 -0.7355 0.5856 -0.1545 0.9885 -1.3662 -0.0206 21 N1 2py 0.0345 -0.0332 -0.1212 0.8593 0.1526 0.5307 0.8049 0.1225 1.2401 22 N1 2py -0.6687 -0.4913 0.0781 -1.9471 0.2472 -0.0610 -0.5695 0.0934 -1.3881 23 N1 2pz -0.1718 0.1611 -0.1785 0.8653 -0.2346 0.5597 -0.0030 -1.0844 -1.1043 24 N1 2pz -1.8963 1.6857 -1.4577 -1.7814 -0.2577 -0.1680 0.0081 1.5513 0.9054 25 N2 2py 0.0473 0.1051 -0.0512 -0.1889 -0.1627 0.0184 -0.8190 -0.8324 0.7108 26 N2 2py 0.1897 1.8263 -0.3105 -0.3364 -0.3833 0.1028 0.5892 1.2171 -0.6685 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 29 2uu uu uud uu -0.424455 0.180162 32 2uu uu uuu du -0.064799 0.004199 33 2uu uu uuu ud 0.056899 0.003237 43 u2u uu u02 uu 0.078884 0.006223 44 u2u uu 0u2 uu -0.291532 0.084991 56 uu2 uu u02 uu -0.297038 0.088232 57 uu2 uu 0u2 uu -0.100930 0.010187 63 uuu 2u uu2 u0 -0.096661 0.009343 66 uuu 2u uu2 0u -0.304536 0.092742 75 uuu u2 uu2 u0 -0.300277 0.090166 78 uuu u2 uu2 0u 0.076040 0.005782 86 uu0 uu 2u2 uu 0.087292 0.007620 87 uu0 uu u22 uu -0.315811 0.099737 90 u0u uu 2u2 uu -0.313543 0.098310 91 u0u uu u22 uu -0.104585 0.010938 99 uuu u0 uu2 2u -0.093415 0.008726 102 uuu u0 uu2 u2 -0.307435 0.094516 105 uuu 0u uu2 2u -0.311548 0.097062 108 uuu 0u uu2 u2 0.081467 0.006637 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 3042.57 4337.67 Integral section 0.00 0.00 Orbital transfm. 0.08 0.08 3-part. density 2.13 2.33 Integral section 0.20 0.37 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 247 247 243 247 Cond nr: .45E+12 .40E+11 .64E+11 .13E+12 CPU sec: 114.8 108.0 110.4 109.6 442.7 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .40E+09 .47E+05 .23E+05 .50E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 12. 11. .70E+04 9.3 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .47E+09 .23E+09 .13E+09 .24E+09 CPU sec: 102.3 95.5 112.8 91.4 402.0 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .10E+07 .84E+05 .11E+06 .92E+05 CPU sec: 0.3 0.2 0.4 0.2 1.2 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.0 5.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.0 5.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .94E+05 .14E+05 .35E+05 .15E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.6 1.6 1.9 1.6 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.0 1.8 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.2 1.0 1.8 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 217.4 203.7 223.6 201.2 846.0 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238161 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.017476-0.048300-0.067471-0.225418-0.128331-0.104808-0.177738-0.584568-1.319157 0.010259 2 0.017288-0.048518-0.067734-0.225063-0.128562-0.105067-0.177861-0.584834-1.320351 0.002097 3 0.017288-0.048516-0.067761-0.225050-0.128542-0.105087-0.177876-0.584819-1.320363 0.000652 4 0.017303-0.048499-0.067750-0.225074-0.128534-0.105087-0.177867-0.584805-1.320314 0.000130 5 0.017301-0.048502-0.067752-0.225071-0.128535-0.105087-0.177869-0.584807-1.320322 0.000039 6 0.017302-0.048501-0.067752-0.225073-0.128535-0.105087-0.177868-0.584805-1.320319 0.000011 7 0.017302-0.048501-0.067752-0.225073-0.128535-0.105087-0.177868-0.584806-1.320320 0.000001 8 0.017302-0.048501-0.067752-0.225073-0.128535-0.105087-0.177868-0.584806-1.320320 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00588423 0.00398276 0.00378669 0.00364784 0.01730151 VJTIP -0.00002869 -0.00003854 -0.00004428 -0.00002709 -0.00013859 VJTIM -0.00703109 -0.01728118 -0.00689088 -0.01715902 -0.04836217 ATVX -0.02446044 -0.00959934 -0.02439047 -0.00930159 -0.06775184 AIVX -0.05349267 -0.03993434 -0.09175961 -0.03988590 -0.22507252 VJAIP -0.02303154 -0.01631866 -0.01666823 -0.01496781 -0.07098625 VJAIM -0.01861972 -0.01337056 -0.01342940 -0.01212882 -0.05754850 BVATP -0.00738986 -0.00250558 -0.00690818 -0.00248771 -0.01929133 BVATM -0.01694632 -0.02589481 -0.01707013 -0.02588464 -0.08579591 BJATP -0.02417440 -0.01497298 -0.02917087 -0.01460748 -0.08292574 BJATM -0.02762454 -0.01657253 -0.03446053 -0.01628494 -0.09494253 BJAIP -0.16311232 -0.09358329 -0.09038967 -0.04976345 -0.39684872 BJAIM -0.03388591 -0.04748355 -0.05445590 -0.05213160 -0.18795696 Summed: -0.39391328 -0.29357259 -0.38185145 -0.25098222 -1.32031954 Reference energy: -303.5100972975 E2 (Non-variational): -1.3203195405 Shift correction: -0.0212287727 E2 (Variational): -1.3415483132 Total energy: -304.8516456107 Residual norm: 0.0000000463 Reference weight: 0.71390 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1728390681 One Inactive Excited: -0.3856392717 Two Inactive Excited: -0.7618412007 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 -0.03142391 0.00004602 0.00001029 0.00000000 VJTU 1 Mu1.0002 In1.004 -0.00951170 0.00005561 0.00000335 0.00000000 VJTU 1 Mu1.0003 In1.004 0.02313824 -0.00013540 0.00002007 0.00000000 VJTU 1 Mu1.0004 In1.004 0.02800600 0.00006495 -0.00001304 0.00000000 VJTU 1 Mu1.0005 In1.004 0.02963440 -0.00002716 0.00000533 0.00000000 VJTU 1 Mu1.0006 In1.004 0.05016651 0.00014952 -0.00004651 -0.00000001 VJTU 1 Mu1.0007 In1.004 0.05149810 -0.00002696 0.00000406 0.00000000 VJTU 1 Mu1.0008 In1.004 0.06342733 0.00000611 -0.00000245 0.00000000 VJTU 1 Mu1.0009 In1.004 0.07315124 -0.00000417 0.00000157 0.00000000 VJTU 1 Mu1.0010 In1.004 0.08255334 0.00003472 -0.00001361 0.00000000 VJTU 1 Mu1.0011 In1.004 0.08323668 0.00002831 -0.00000885 0.00000000 VJTU 1 Mu1.0012 In1.004 0.09007409 0.00000348 -0.00000224 0.00000000 VJTU 1 Mu1.0013 In1.004 0.09580890 0.00000348 -0.00000215 0.00000000 VJTU 1 Mu1.0014 In1.004 0.11061120 0.00004675 -0.00001959 0.00000000 VJTU 1 Mu1.0015 In1.004 0.13333642 0.00000918 -0.00000582 0.00000000 VJTU 1 Mu1.0016 In1.004 0.13868507 -0.00001099 0.00000696 0.00000000 VJTU 1 Mu1.0017 In1.004 0.16626520 -0.00000112 0.00000121 0.00000000 VJTU 1 Mu1.0018 In1.004 0.17239402 -0.00000802 0.00000597 0.00000000 VJTU 1 Mu1.0019 In1.004 0.19693302 0.00000189 -0.00000261 0.00000000 VJTU 1 Mu1.0020 In1.004 0.19821097 -0.00000656 0.00000488 0.00000000 VJTU 1 Mu1.0021 In1.004 0.20351396 -0.00000222 0.00000368 0.00000000 VJTU 1 Mu1.0022 In1.004 0.21506678 -0.00000876 0.00000734 0.00000000 VJTU 1 Mu1.0023 In1.004 0.21941772 0.00000242 -0.00000069 0.00000000 VJTU 1 Mu1.0024 In1.004 0.21981872 0.00000275 0.00000185 0.00000000 VJTU 1 Mu1.0025 In1.004 0.22227227 0.00000577 -0.00000756 0.00000000 VJTU 1 Mu1.0026 In1.004 0.22378736 0.00000721 -0.00000741 0.00000000 VJTU 1 Mu1.0027 In1.004 0.22954496 0.00002616 -0.00002596 0.00000000 VJTU 1 Mu1.0028 In1.004 0.23605689 -0.00000941 0.00000812 0.00000000 VJTU 1 Mu1.0029 In1.004 0.24561702 0.00000756 -0.00001166 0.00000000 VJTU 1 Mu1.0030 In1.004 0.24873716 0.00000369 -0.00000422 0.00000000 VJTU 1 Mu1.0031 In1.004 0.25204341 0.00001027 -0.00001155 0.00000000 VJTU 1 Mu1.0032 In1.004 0.25281849 -0.00001051 0.00001200 0.00000000 VJTU 1 Mu1.0033 In1.004 0.25343709 0.00002891 -0.00002939 0.00000000 VJTU 1 Mu1.0034 In1.004 0.25725663 -0.00000001 0.00000070 0.00000000 VJTU 1 Mu1.0035 In1.004 0.25788455 0.00000135 -0.00000337 0.00000000 VJTU 1 Mu1.0036 In1.004 0.25887472 -0.00002398 0.00002970 0.00000000 VJTU 1 Mu1.0037 In1.004 0.26043349 -0.00003986 0.00004510 0.00000000 VJTU 1 Mu1.0038 In1.004 0.26194001 0.00000378 -0.00000619 0.00000000 VJTU 1 Mu1.0039 In1.004 0.26239726 -0.00001794 0.00001596 0.00000000 VJTU 1 Mu1.0040 In1.004 0.26601283 0.00001094 -0.00001491 0.00000000 VJTU 1 Mu1.0041 In1.004 0.26923381 0.00003143 -0.00004024 0.00000000 VJTU 1 Mu1.0042 In1.004 0.27070561 -0.00005383 0.00006484 0.00000000 VJTU 1 Mu1.0043 In1.004 0.27344087 -0.00001779 0.00002512 0.00000000 VJTU 1 Mu1.0044 In1.004 0.27531396 0.00003456 -0.00004309 0.00000000 VJTU 1 Mu1.0045 In1.004 0.27571251 -0.00002344 0.00002850 0.00000000 VJTU 1 Mu1.0046 In1.004 0.27645614 -0.00002271 0.00002414 0.00000000 VJTU 1 Mu1.0047 In1.004 0.27752057 0.00001831 -0.00002772 0.00000000 VJTU 1 Mu1.0048 In1.004 0.27881331 -0.00001183 0.00001417 0.00000000 VJTU 1 Mu1.0049 In1.004 0.27899264 -0.00003888 0.00004743 0.00000000 VJTU 1 Mu1.0050 In1.004 0.27903277 0.00004945 -0.00003544 0.00000000 VJTU 1 Mu1.0051 In1.004 0.27903428 -0.00000421 -0.00001565 0.00000000 VJTU 1 Mu1.0052 In1.004 0.27912944 -0.00001397 0.00001108 0.00000000 VJTU 1 Mu1.0053 In1.004 0.27922953 0.00003833 -0.00004496 0.00000000 VJTU 1 Mu1.0054 In1.004 0.27940800 0.00000477 -0.00000857 0.00000000 VJTU 1 Mu1.0055 In1.004 0.27948200 0.00001091 -0.00000953 0.00000000 VJTU 1 Mu1.0056 In1.004 0.28034782 0.00002912 -0.00003656 0.00000000 VJTU 1 Mu1.0057 In1.004 0.28222992 -0.00001379 0.00001807 0.00000000 VJTU 1 Mu1.0058 In1.004 0.28288253 -0.00000117 0.00000107 0.00000000 VJTU 1 Mu1.0059 In1.004 0.28505323 0.00001237 -0.00001543 0.00000000 VJTU 1 Mu1.0060 In1.004 0.28819208 -0.00001443 0.00001866 0.00000000 VJTU 1 Mu1.0061 In1.004 0.29115590 -0.00002074 0.00002534 0.00000000 VJTU 1 Mu1.0062 In1.004 0.29325930 -0.00002132 0.00002619 0.00000000 VJTU 1 Mu1.0063 In1.004 0.29476653 -0.00001599 0.00001695 0.00000000 VJTU 1 Mu1.0064 In1.004 0.29539400 0.00001671 -0.00001933 0.00000000 VJTU 1 Mu1.0065 In1.004 0.29642623 -0.00000037 0.00000333 0.00000000 VJTU 1 Mu1.0066 In1.004 0.29860490 -0.00002454 0.00002697 0.00000000 VJTU 1 Mu1.0001 In1.005 -0.04848154 0.00011652 0.00003765 0.00000000 VJTU 1 Mu1.0002 In1.005 -0.02656933 -0.00012693 -0.00002194 0.00000000 VJTU 1 Mu1.0003 In1.005 0.00608061 -0.00019099 0.00000711 0.00000000 VJTU 1 Mu1.0004 In1.005 0.01094837 0.00024757 -0.00001633 0.00000000 VJTU 1 Mu1.0005 In1.005 0.01257677 0.00004772 -0.00000372 0.00000000 VJTU 1 Mu1.0006 In1.005 0.03310888 -0.00026140 0.00005341 -0.00000001 VJTU 1 Mu1.0007 In1.005 0.03444047 -0.00016020 0.00003179 -0.00000001 VJTU 1 Mu1.0008 In1.005 0.04636971 0.00000107 -0.00000048 0.00000000 VJTU 1 Mu1.0009 In1.005 0.05609361 0.00003090 -0.00000996 0.00000000 VJTU 1 Mu1.0010 In1.005 0.06549571 0.00003800 -0.00001859 0.00000000 VJTU 1 Mu1.0011 In1.005 0.06617905 0.00003681 -0.00001692 0.00000000 VJTU 1 Mu1.0012 In1.005 0.07301647 -0.00002365 0.00000934 0.00000000 VJTU 1 Mu1.0013 In1.005 0.07875127 0.00001028 0.00000015 0.00000000 VJTU 1 Mu1.0014 In1.005 0.09355357 -0.00005427 0.00003633 0.00000000 VJTU 1 Mu1.0015 In1.005 0.11627879 0.00000071 -0.00000477 0.00000000 VJTU 1 Mu1.0016 In1.005 0.12162744 -0.00000818 0.00000171 0.00000000 VJTU 1 Mu1.0017 In1.005 0.14920757 0.00001677 -0.00001539 0.00000000 VJTU 1 Mu1.0018 In1.005 0.15533640 0.00000207 -0.00000532 0.00000000 VJTU 1 Mu1.0019 In1.005 0.17987539 0.00001810 -0.00001650 0.00000000 VJTU 1 Mu1.0020 In1.005 0.18115334 -0.00001234 0.00000986 0.00000000 VJTU 1 Mu1.0021 In1.005 0.18645634 -0.00026378 0.00026114 -0.00000007 VJTU 1 Mu1.0022 In1.005 0.19800916 -0.00023374 0.00024234 -0.00000006 VJTU 1 Mu1.0023 In1.005 0.20236010 -0.00014535 0.00016781 -0.00000002 VJTU 1 Mu1.0024 In1.005 0.20276109 -0.00020887 0.00022269 -0.00000005 VJTU 1 Mu1.0025 In1.005 0.20521464 0.00002385 -0.00003917 0.00000000 VJTU 1 Mu1.0026 In1.005 0.20672974 0.00008691 -0.00010013 -0.00000001 VJTU 1 Mu1.0027 In1.005 0.21248733 0.00014346 -0.00014782 -0.00000002 VJTU 1 Mu1.0028 In1.005 0.21899926 0.00000999 -0.00000987 0.00000000 VJTU 1 Mu1.0029 In1.005 0.22855939 0.00005910 -0.00006293 0.00000000 VJTU 1 Mu1.0030 In1.005 0.23167953 -0.00000985 0.00001146 0.00000000 VJTU 1 Mu1.0031 In1.005 0.23498578 0.00001923 -0.00002670 0.00000000 VJTU 1 Mu1.0032 In1.005 0.23576086 0.00000601 -0.00000650 0.00000000 VJTU 1 Mu1.0033 In1.005 0.23637946 0.00013651 -0.00015099 -0.00000002 VJTU 1 Mu1.0034 In1.005 0.24019900 -0.00003511 0.00003662 0.00000000 VJTU 1 Mu1.0035 In1.005 0.24082693 0.00014042 -0.00015668 -0.00000002 VJTU 1 Mu1.0036 In1.005 0.24181709 -0.00116376 0.00131840 -0.00000153 VJTU 1 Mu1.0037 In1.005 0.24337586 -0.00100422 0.00112569 -0.00000113 VJTU 1 Mu1.0038 In1.005 0.24488239 -0.00007271 0.00007922 -0.00000001 VJTU 1 Mu1.0039 In1.005 0.24533963 -0.00028089 0.00032163 -0.00000009 VJTU 1 Mu1.0040 In1.005 0.24895520 0.00054267 -0.00062216 -0.00000034 VJTU 1 Mu1.0041 In1.005 0.25217618 -0.00009667 0.00010746 -0.00000001 VJTU 1 Mu1.0042 In1.005 0.25364798 -0.00092394 0.00105841 -0.00000098 VJTU 1 Mu1.0043 In1.005 0.25638324 -0.00004928 0.00005890 0.00000000 VJTU 1 Mu1.0044 In1.005 0.25825633 0.00086830 -0.00100597 -0.00000087 VJTU 1 Mu1.0045 In1.005 0.25865488 -0.00129829 0.00150971 -0.00000196 VJTU 1 Mu1.0046 In1.005 0.25939851 -0.00033278 0.00038303 -0.00000013 VJTU 1 Mu1.0047 In1.005 0.26046295 0.00031835 -0.00038425 -0.00000012 VJTU 1 Mu1.0048 In1.005 0.26175569 0.00059230 -0.00075147 -0.00000045 VJTU 1 Mu1.0049 In1.005 0.26193502 -0.00071071 0.00084040 -0.00000060 VJTU 1 Mu1.0050 In1.005 0.26197514 0.00013949 0.00009780 0.00000001 VJTU 1 Mu1.0051 In1.005 0.26197666 0.00031251 -0.00059854 -0.00000019 VJTU 1 Mu1.0052 In1.005 0.26207182 -0.00021882 0.00021764 -0.00000005 VJTU 1 Mu1.0053 In1.005 0.26217190 0.00088118 -0.00100538 -0.00000089 VJTU 1 Mu1.0054 In1.005 0.26235037 -0.00063110 0.00071045 -0.00000045 VJTU 1 Mu1.0055 In1.005 0.26242437 0.00058816 -0.00067998 -0.00000040 VJTU 1 Mu1.0056 In1.005 0.26329019 0.00045624 -0.00055864 -0.00000025 VJTU 1 Mu1.0057 In1.005 0.26517229 -0.00005827 0.00007633 0.00000000 VJTU 1 Mu1.0058 In1.005 0.26582490 0.00021230 -0.00024725 -0.00000005 VJTU 1 Mu1.0059 In1.005 0.26799560 -0.00011285 0.00013165 -0.00000001 VJTU 1 Mu1.0060 In1.005 0.27113445 -0.00025278 0.00030520 -0.00000008 VJTU 1 Mu1.0061 In1.005 0.27409827 0.00000388 -0.00001267 0.00000000 VJTU 1 Mu1.0062 In1.005 0.27620167 0.00000105 -0.00000622 0.00000000 VJTU 1 Mu1.0063 In1.005 0.27770891 0.00012699 -0.00015423 -0.00000002 VJTU 1 Mu1.0064 In1.005 0.27833637 -0.00006429 0.00007965 -0.00000001 VJTU 1 Mu1.0065 In1.005 0.27936860 -0.00000477 0.00000805 0.00000000 VJTU 1 Mu1.0066 In1.005 0.28154728 -0.00000963 0.00000667 0.00000000 VJTU 1 Mu1.0067 In1.005 0.28441287 -0.00011827 0.00014707 -0.00000002 VJTU 1 Mu1.0068 In1.005 0.28532490 -0.00014039 0.00015372 -0.00000002 VJTU 1 Mu1.0069 In1.005 0.28636199 -0.00030603 0.00037873 -0.00000012 VJTU 1 Mu1.0070 In1.005 0.29086019 -0.00002082 0.00002572 0.00000000 VJTU 1 Mu1.0071 In1.005 0.29254415 -0.00040364 0.00048665 -0.00000020 VJTU 1 Mu1.0072 In1.005 0.29489784 0.00008914 -0.00010470 -0.00000001 VJTU 1 Mu1.0073 In1.005 0.29506556 -0.00039407 0.00047646 -0.00000019 VJTU 1 Mu1.0074 In1.005 0.29550871 0.00444345 -0.00537357 -0.00002388 VJTU 1 Mu1.0075 In1.005 0.29604625 0.00008649 -0.00010124 -0.00000001 VJTU 1 Mu1.0076 In1.005 0.29933755 0.00059103 -0.00071587 -0.00000042 VJTU 1 Mu1.0077 In1.005 0.29966343 -0.00149675 0.00181188 -0.00000271 VJTU 1 Mu1.0078 In1.005 0.29996669 0.00232807 -0.00283016 -0.00000659 VJTU 1 Mu1.0001 In1.006 -0.61526597 0.00004344 0.00005878 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.59335376 0.00006203 0.00006370 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.56070382 -0.00019191 -0.00025239 0.00000005 VJTU 1 Mu1.0004 In1.006 -0.55583606 0.00009847 0.00012479 0.00000001 VJTU 1 Mu1.0005 In1.006 -0.55420766 -0.00003963 -0.00005233 0.00000000 VJTU 1 Mu1.0006 In1.006 -0.53367555 0.00022125 0.00028635 0.00000006 VJTU 1 Mu1.0007 In1.006 -0.53234396 -0.00002525 -0.00001890 0.00000000 VJTU 1 Mu1.0008 In1.006 -0.52041473 0.00001401 0.00001381 0.00000000 VJTU 1 Mu1.0009 In1.006 -0.51069082 -0.00002295 -0.00003774 0.00000000 VJTU 1 Mu1.0010 In1.006 -0.50128872 0.00011569 0.00019132 0.00000002 VJTU 1 Mu1.0011 In1.006 -0.50060538 0.00014004 0.00024535 0.00000003 VJTU 1 Mu1.0012 In1.006 -0.49376797 0.00001007 0.00001137 0.00000000 VJTU 1 Mu1.0013 In1.006 -0.48803316 -0.00000592 -0.00001265 0.00000000 VJTU 1 Mu1.0014 In1.006 -0.47323086 0.00021873 0.00035976 0.00000008 VJTU 1 Mu1.0015 In1.006 -0.45050564 0.00002514 0.00003987 0.00000000 VJTU 1 Mu1.0016 In1.006 -0.44515699 -0.00003035 -0.00004686 0.00000000 VJTU 1 Mu1.0017 In1.006 -0.41757686 -0.00000148 -0.00000300 0.00000000 VJTU 1 Mu1.0018 In1.006 -0.41144803 -0.00001704 -0.00002791 0.00000000 VJTU 1 Mu1.0019 In1.006 -0.38690904 0.00000546 0.00001447 0.00000000 VJTU 1 Mu1.0020 In1.006 -0.38563109 -0.00002103 -0.00002341 0.00000000 VJTU 1 Mu1.0021 In1.006 -0.38032809 0.00000249 0.00000231 0.00000000 VJTU 1 Mu1.0022 In1.006 -0.36877528 -0.00002308 -0.00001618 0.00000000 VJTU 1 Mu1.0023 In1.006 -0.36442434 0.00000583 0.00000097 0.00000000 VJTU 1 Mu1.0024 In1.006 -0.36402334 0.00001886 0.00001002 0.00000000 VJTU 1 Mu1.0025 In1.006 -0.36156979 0.00000530 0.00000561 0.00000000 VJTU 1 Mu1.0026 In1.006 -0.36005469 0.00001519 0.00002341 0.00000000 VJTU 1 Mu1.0027 In1.006 -0.35429710 0.00004856 0.00006547 0.00000000 VJTU 1 Mu1.0028 In1.006 -0.34778517 -0.00002053 -0.00001824 0.00000000 VJTU 1 Mu1.0029 In1.006 -0.33822504 -0.00000674 -0.00001089 0.00000000 VJTU 1 Mu1.0030 In1.006 -0.33510490 0.00000354 0.00000211 0.00000000 VJTU 1 Mu1.0031 In1.006 -0.33179865 0.00000298 0.00000297 0.00000000 VJTU 1 Mu1.0032 In1.006 -0.33102357 -0.00000079 0.00000113 0.00000000 VJTU 1 Mu1.0033 In1.006 -0.33040497 0.00003846 0.00003556 0.00000000 VJTU 1 Mu1.0034 In1.006 -0.32658543 0.00000741 0.00000427 0.00000000 VJTU 1 Mu1.0035 In1.006 -0.32595751 0.00000608 0.00001122 0.00000000 VJTU 1 Mu1.0036 In1.006 -0.32496734 -0.00003755 -0.00004579 0.00000000 VJTU 1 Mu1.0037 In1.006 -0.32340857 -0.00005516 -0.00006491 0.00000000 VJTU 1 Mu1.0038 In1.006 -0.32190205 0.00000884 0.00000884 0.00000000 VJTU 1 Mu1.0039 In1.006 -0.32144480 -0.00004324 -0.00003956 0.00000000 VJTU 1 Mu1.0040 In1.006 -0.31782923 0.00000804 0.00000976 0.00000000 VJTU 1 Mu1.0041 In1.006 -0.31460825 0.00003255 0.00004693 0.00000000 VJTU 1 Mu1.0042 In1.006 -0.31313645 -0.00006610 -0.00007723 0.00000001 VJTU 1 Mu1.0043 In1.006 -0.31040119 -0.00001786 -0.00002928 0.00000000 VJTU 1 Mu1.0044 In1.006 -0.30852810 0.00005206 0.00006511 0.00000000 VJTU 1 Mu1.0045 In1.006 -0.30812955 -0.00003338 -0.00004067 0.00000000 VJTU 1 Mu1.0046 In1.006 -0.30738592 -0.00001638 -0.00001194 0.00000000 VJTU 1 Mu1.0047 In1.006 -0.30632148 0.00001414 0.00002458 0.00000000 VJTU 1 Mu1.0048 In1.006 -0.30502875 0.00001297 0.00001393 0.00000000 VJTU 1 Mu1.0049 In1.006 -0.30484941 -0.00004156 -0.00005037 0.00000000 VJTU 1 Mu1.0050 In1.006 -0.30480929 0.00011724 0.00009985 0.00000001 VJTU 1 Mu1.0051 In1.006 -0.30480777 -0.00006934 -0.00004799 0.00000000 VJTU 1 Mu1.0052 In1.006 -0.30471261 -0.00002251 -0.00001484 0.00000000 VJTU 1 Mu1.0053 In1.006 -0.30461253 0.00005289 0.00005535 0.00000000 VJTU 1 Mu1.0054 In1.006 -0.30443406 -0.00001536 -0.00001861 0.00000000 VJTU 1 Mu1.0055 In1.006 -0.30436006 0.00002502 0.00002658 0.00000000 VJTU 1 Mu1.0056 In1.006 -0.30349424 0.00003828 0.00004445 0.00000000 VJTU 1 Mu1.0057 In1.006 -0.30161214 -0.00000262 -0.00000511 0.00000000 VJTU 1 Mu1.0058 In1.006 -0.30095953 -0.00000371 0.00000037 0.00000000 VJTU 1 Mu1.0059 In1.006 -0.29878883 0.00000305 0.00000399 0.00000000 VJTU 1 Mu1.0060 In1.006 -0.29564998 0.00000000 0.00000269 0.00000000 VJTU 1 Mu1.0061 In1.006 -0.29268616 -0.00002841 -0.00003572 0.00000000 VJTU 1 Mu1.0062 In1.006 -0.29058276 -0.00000808 -0.00000516 0.00000000 VJTU 1 Mu1.0063 In1.006 -0.28907553 -0.00001732 -0.00001583 0.00000000 VJTU 1 Mu1.0064 In1.006 -0.28844806 0.00000781 0.00000703 0.00000000 VJTU 1 Mu1.0065 In1.006 -0.28741583 0.00001059 0.00000961 0.00000000 VJTU 1 Mu1.0066 In1.006 -0.28523716 -0.00004276 -0.00004835 0.00000000 VJTU 1 Mu1.0067 In1.006 -0.28237156 0.00007544 0.00009561 0.00000001 VJTU 1 Mu1.0068 In1.006 -0.28145953 0.00002381 0.00003576 0.00000000 VJTU 1 Mu1.0069 In1.006 -0.28042245 0.00002523 0.00002633 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0.00000001 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.37111596 0.00043198 0.00052665 0.00000023 VJTIM 1 Mu1.0007 In1.009 In1.008 -0.35307486 0.00017483 0.00016821 0.00000003 VJTIM 1 Mu1.0008 In1.009 In1.008 -0.34353278 0.00036610 0.00038929 0.00000014 VJTIM 1 Mu1.0001 In1.010 In1.004 0.26451366 0.00026394 -0.00025690 -0.00000007 VJTIM 1 Mu1.0002 In1.010 In1.004 0.26877089 -0.00018839 0.00020504 -0.00000004 VJTIM 1 Mu1.0003 In1.010 In1.004 0.27931095 0.00010842 -0.00024259 -0.00000003 VJTIM 1 Mu1.0004 In1.010 In1.004 0.28228658 0.00049671 -0.00048475 -0.00000024 VJTIM 1 Mu1.0005 In1.010 In1.004 0.28503419 0.00024689 -0.00026158 -0.00000006 VJTIM 1 Mu1.0001 In1.010 In1.005 0.24745603 -0.00019355 0.00018647 -0.00000004 VJTIM 1 Mu1.0002 In1.010 In1.005 0.25171326 0.00006777 -0.00007019 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.005 0.26225332 -0.00013839 0.00015729 -0.00000002 VJTIM 1 Mu1.0004 In1.010 In1.005 0.26522895 -0.00047661 0.00048272 -0.00000023 VJTIM 1 Mu1.0005 In1.010 In1.005 0.26797656 0.00080682 -0.00091335 -0.00000074 VJTIM 1 Mu1.0006 In1.010 In1.005 0.29299210 0.00154106 -0.00182777 -0.00000282 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.31932840 0.00049423 0.00052604 0.00000026 VJTIM 1 Mu1.0002 In1.010 In1.006 -0.31507117 -0.00130709 -0.00114306 0.00000149 VJTIM 1 Mu1.0003 In1.010 In1.006 -0.30453111 0.00209831 0.00243587 0.00000511 VJTIM 1 Mu1.0004 In1.010 In1.006 -0.30155548 0.00115889 0.00118692 0.00000138 VJTIM 1 Mu1.0005 In1.010 In1.006 -0.29880787 0.00042339 0.00046233 0.00000020 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.27379233 -0.00164449 -0.00170243 0.00000280 VJTIM 1 Mu1.0007 In1.010 In1.006 -0.25575122 0.00067492 0.00055477 0.00000037 VJTIM 1 Mu1.0008 In1.010 In1.006 -0.24620915 0.00198206 0.00204402 0.00000405 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.37814962 0.00035177 0.00038324 0.00000013 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.37389239 -0.00037164 -0.00039805 0.00000015 VJTIM 1 Mu1.0003 In1.010 In1.007 -0.36335233 0.00102597 0.00109681 0.00000113 VJTIM 1 Mu1.0004 In1.010 In1.007 -0.36037670 0.00098917 0.00107170 0.00000106 VJTIM 1 Mu1.0005 In1.010 In1.007 -0.35762909 -0.00298736 -0.00352993 0.00001055 VJTIM 1 Mu1.0006 In1.010 In1.007 -0.33261355 -0.00506156 -0.00636686 0.00003223 VJTIM 1 Mu1.0007 In1.010 In1.007 -0.31457244 0.00009467 0.00010202 0.00000001 VJTIM 1 Mu1.0008 In1.010 In1.007 -0.30503037 0.00034684 0.00037819 0.00000013 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.46598178 -0.00022881 -0.00023966 0.00000005 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.46172454 0.00008064 0.00007059 0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.45118449 -0.00007040 -0.00014801 0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.008 -0.44820886 -0.00048094 -0.00048199 0.00000023 VJTIM 1 Mu1.0005 In1.010 In1.008 -0.44546125 -0.00018785 -0.00020611 0.00000004 VJTIM 1 Mu1.0006 In1.010 In1.008 -0.42044571 0.00071170 0.00075657 0.00000054 VJTIM 1 Mu1.0007 In1.010 In1.008 -0.40240460 -0.00012475 -0.00011647 0.00000001 VJTIM 1 Mu1.0008 In1.010 In1.008 -0.39286253 -0.00040510 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In2.003 -0.31906920 -0.00067381 -0.00074425 0.00000050 VJTIM 1 Mu1.0004 In2.004 In2.003 -0.31609357 -0.00445940 -0.00474917 0.00002118 VJTIM 1 Mu1.0005 In2.004 In2.003 -0.31334596 -0.00012428 -0.00016058 0.00000002 VJTIM 1 Mu1.0006 In2.004 In2.003 -0.28833041 0.00094945 0.00105117 0.00000100 VJTIM 1 Mu1.0007 In2.004 In2.003 -0.27028931 -0.00007454 -0.00007631 0.00000001 VJTIM 1 Mu1.0008 In2.004 In2.003 -0.26074724 -0.00030562 -0.00029527 0.00000009 VJTIM 1 Mu1.0001 In2.005 In2.002 0.24535230 0.00035598 -0.00035552 -0.00000013 VJTIM 1 Mu1.0002 In2.005 In2.002 0.24960953 0.00005180 -0.00005174 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.002 0.26014958 -0.00013041 0.00013597 -0.00000002 VJTIM 1 Mu1.0004 In2.005 In2.002 0.26312521 -0.00119265 0.00138617 -0.00000165 VJTIM 1 Mu1.0005 In2.005 In2.002 0.26587283 -0.00013605 0.00014014 -0.00000002 VJTIM 1 Mu1.0006 In2.005 In2.002 0.29088837 0.00058808 -0.00063117 -0.00000037 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.38239102 -0.00133516 -0.00163785 0.00000219 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.37813379 -0.00033582 -0.00036100 0.00000012 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.36759374 0.00099649 0.00107144 0.00000107 VJTIM 1 Mu1.0004 In2.005 In2.003 -0.36461810 0.00359198 0.00402032 0.00001444 VJTIM 1 Mu1.0005 In2.005 In2.003 -0.36187049 0.00026879 0.00030454 0.00000008 VJTIM 1 Mu1.0006 In2.005 In2.003 -0.33685495 -0.00131062 -0.00145347 0.00000190 VJTIM 1 Mu1.0007 In2.005 In2.003 -0.31881385 0.00006641 0.00007245 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 -0.30927177 0.00037478 0.00040885 0.00000015 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.49437910 -0.00123475 -0.00156997 0.00000194 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.49012187 -0.00002137 -0.00002577 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.47958182 -0.00007640 -0.00005917 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.47660618 0.00407436 0.00427694 0.00001743 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.47385857 -0.00012525 -0.00015914 0.00000002 VJTIM 1 Mu1.0006 In2.005 In2.004 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Mu1.0003 In2.006 In2.003 -0.39881023 -0.00176503 -0.00192262 0.00000339 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.39583460 -0.00174023 -0.00183575 0.00000319 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.39308699 -0.00058793 -0.00067204 0.00000040 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.36807145 0.00243782 0.00269200 0.00000656 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.35003035 0.00002393 0.00002829 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.003 -0.34048827 -0.00037133 -0.00038843 0.00000014 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52559560 -0.00000564 0.00000542 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.52133837 0.00000281 0.00000777 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.51079832 0.00003368 0.00000220 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.50782268 -0.00018746 -0.00016913 0.00000003 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.50507507 -0.00001556 -0.00001591 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.48005953 0.00014463 0.00013870 0.00000002 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.46201843 -0.00002604 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In3.004 -0.35718910 -0.00008399 -0.00008786 0.00000001 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.35444149 0.00008516 0.00009699 0.00000001 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.32942594 0.00005538 0.00005754 0.00000000 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.31138484 -0.00040859 -0.00024177 0.00000010 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.30184276 -0.00086918 -0.00061568 0.00000054 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.38770986 0.00009376 0.00009265 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.38345263 0.00001168 -0.00002154 0.00000000 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.37291258 -0.00055749 -0.00042410 0.00000024 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.36993694 0.00006135 0.00003947 0.00000000 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.36718933 0.00011335 0.00013220 0.00000001 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.34217379 -0.00010028 -0.00007054 0.00000001 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.32413269 0.00076298 0.00043317 0.00000033 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.31459061 0.00157505 0.00104630 0.00000165 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.47600491 -0.00016186 -0.00014579 0.00000002 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.47174767 0.00000110 -0.00000077 0.00000000 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.46120762 0.00006492 0.00003930 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.45823199 0.00010905 0.00012028 0.00000001 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.45548438 -0.00046123 -0.00055700 0.00000026 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.43046883 -0.00181377 -0.00197342 0.00000358 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.41242773 -0.00001283 -0.00004623 0.00000000 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.40288566 0.00013549 0.00014784 0.00000002 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41032990 -0.00000087 -0.00004572 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.40607266 0.00000138 -0.00000261 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.39553261 -0.00001125 -0.00000771 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.39255698 -0.00001717 -0.00002949 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.38980937 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In3.007 In3.006 -0.50711556 0.00007939 0.00017266 0.00000001 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.49657550 0.00103232 0.00058810 0.00000061 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.49359987 -0.00011955 -0.00004648 0.00000001 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.49085226 -0.00016704 -0.00022872 0.00000004 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.46583672 0.00011950 0.00002364 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.44779561 -0.00189573 -0.00074398 0.00000141 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.43825354 -0.00340352 -0.00187349 0.00000638 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.47832390 -0.00009566 -0.00010211 0.00000001 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47406667 0.00000437 0.00000028 0.00000000 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.46352662 0.00008097 0.00006265 0.00000001 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.46055099 0.00179319 0.00188702 0.00000338 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.45780337 -0.00020104 -0.00020529 0.00000004 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.43278783 -0.00007679 -0.00009897 0.00000001 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.41474673 -0.00002987 -0.00005724 0.00000000 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.40520465 0.00013118 0.00014987 0.00000002 VJTIM 2 Mu2.0001 In2.002 In1.008 0.27373026 -0.00000207 0.00000426 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.29545178 -0.00000137 0.00000442 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.24874704 -0.00024244 0.00026425 -0.00000006 VJTIM 2 Mu2.0002 In2.002 In1.009 0.27046856 0.00057500 -0.00068915 -0.00000040 VJTIM 2 Mu2.0003 In2.002 In1.009 0.29147705 -0.00003074 0.00003485 0.00000000 VJTIM 2 Mu2.0004 In2.002 In1.009 0.29817187 -0.00003446 0.00003365 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.010 0.19941730 -0.00032057 0.00031453 -0.00000010 VJTIM 2 Mu2.0002 In2.002 In1.010 0.22113881 0.00052069 -0.00054523 -0.00000028 VJTIM 2 Mu2.0003 In2.002 In1.010 0.24214730 -0.00005120 0.00005075 0.00000000 VJTIM 2 Mu2.0004 In2.002 In1.010 0.24884212 0.00010628 -0.00010855 -0.00000001 VJTIM 2 Mu2.0005 In2.002 In1.010 0.25679163 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In2.003 In1.006 -0.10346707 -0.00220517 -0.00114266 0.00000252 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.09155819 0.00007242 0.00003633 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.07206735 0.00005040 0.00002360 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.26618090 -0.00025039 -0.00029962 0.00000008 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.24445938 0.00015338 0.00019377 0.00000003 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.22345089 -0.00001607 -0.00001400 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.21675608 -0.00000519 -0.00000603 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.20880657 -0.00097591 -0.00098007 0.00000096 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.20777231 0.00170699 0.00170668 0.00000291 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.18929422 0.00208546 0.00196166 0.00000409 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.18602553 -0.00176886 -0.00164536 0.00000291 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.16416552 -0.00003135 -0.00002619 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.16228829 -0.00002241 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In1.008 -0.23821156 -0.00000963 -0.00000816 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.21872073 -0.00000089 -0.00000904 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.37899628 0.00055122 0.00069211 0.00000038 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.35727476 0.00016386 0.00016329 0.00000003 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.33626627 0.00021987 0.00023952 0.00000005 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.32957145 -0.00058360 -0.00063669 0.00000037 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.32162194 0.00117124 0.00133476 0.00000156 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.32058769 0.00073985 0.00088899 0.00000066 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.30210959 -0.00598121 -0.00691180 0.00004134 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.29884091 -0.00051534 -0.00062829 0.00000032 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.27698090 0.00005288 0.00005737 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.27510367 0.00046778 0.00049877 0.00000023 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.26319478 -0.00295158 -0.00326041 0.00000962 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.24370395 -0.00436810 -0.00469847 0.00002052 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.42832602 0.00088780 0.00109894 0.00000098 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.40660450 0.00029756 0.00032496 0.00000010 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.38559602 0.00030861 0.00032419 0.00000010 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.37890120 -0.00089407 -0.00093829 0.00000084 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.37095169 0.00174826 0.00205969 0.00000360 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.36991744 -0.00062403 -0.00080807 0.00000050 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.35143934 -0.00718360 -0.00855379 0.00006145 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.34817066 0.00097337 0.00098105 0.00000095 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.32631064 0.00007627 0.00008263 0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.32443341 0.00054374 0.00058793 0.00000032 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.31252453 -0.00014511 -0.00008554 0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.29303369 0.00494739 0.00556617 0.00002754 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26449430 -0.00000502 0.00000228 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.28621582 0.00001252 -0.00001110 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24743667 -0.00023268 0.00024181 -0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.005 0.26915819 0.00052860 -0.00059878 -0.00000032 VJTIM 2 Mu2.0003 In2.004 In1.005 0.29016668 0.00002014 -0.00002114 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.005 0.29686149 0.00001139 -0.00001982 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31934776 -0.00000155 -0.00000420 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.29762624 -0.00000558 0.00000082 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.27661775 0.00070360 0.00058123 0.00000041 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.26992294 -0.00174895 -0.00159862 0.00000280 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.26197343 -0.00029865 -0.00034764 0.00000010 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.26093917 -0.00010832 -0.00013155 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.24246108 -0.00089562 -0.00093274 0.00000084 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.23919239 -0.00105350 -0.00108470 0.00000114 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.21733238 -0.00092067 -0.00068091 0.00000063 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.21545515 -0.00141096 -0.00119030 0.00000168 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.20354627 0.00004300 0.00003433 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.18405543 0.00003897 0.00003901 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37816898 0.00054817 0.00068720 0.00000038 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.35644746 0.00014136 0.00013419 0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.33543897 -0.00021061 -0.00022849 0.00000005 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.32874416 0.00060437 0.00067262 0.00000041 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.32079465 -0.00127104 -0.00150976 0.00000192 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.31976039 -0.00100140 -0.00122529 0.00000123 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.30128230 -0.00023577 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In1.008 -0.38584577 0.00039198 0.00047888 0.00000019 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.36398576 0.00012087 0.00010202 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.36210853 0.00026323 0.00024792 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.35019964 0.00000143 0.00000259 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.33070881 -0.00000152 -0.00000418 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.49098436 -0.00065816 -0.00081374 0.00000054 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.46926284 -0.00193374 -0.00227819 0.00000441 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.44825435 0.00002624 0.00002957 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.44155953 0.00002715 0.00004377 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43361002 0.00083924 0.00096557 0.00000081 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.43257577 -0.00152549 -0.00180279 0.00000275 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.41409768 -0.00320745 -0.00375901 0.00001206 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.41082899 0.00253404 0.00285203 0.00000723 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.38896898 -0.00001979 -0.00002037 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.38709175 0.00008400 0.00011133 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.37518286 -0.00211234 -0.00248417 0.00000525 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.35569203 -0.00375790 -0.00433811 0.00001630 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.54031410 -0.00134656 -0.00147165 0.00000198 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.51859258 -0.00220457 -0.00260764 0.00000575 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.49758410 0.00003518 0.00004122 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.49088928 0.00008266 0.00005488 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.48293977 0.00183272 0.00207303 0.00000380 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.48190552 -0.00014033 -0.00014450 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.46342742 -0.00340095 -0.00411231 0.00001399 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.46015874 -0.00159085 -0.00184934 0.00000294 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.43829873 0.00005805 0.00006174 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.43642149 0.00010185 0.00013924 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.42451261 0.00040848 0.00049754 0.00000020 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.40502177 0.00322047 0.00375407 0.00001209 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21596976 0.00000848 -0.00000839 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.23769128 -0.00001014 0.00000696 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.25869977 -0.00015408 0.00016277 -0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.004 0.26539459 0.00008653 -0.00018757 -0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.004 0.27334409 0.00029165 -0.00029297 -0.00000009 VJTIM 2 Mu2.0006 In2.005 In1.004 0.27437835 0.00013541 -0.00012986 -0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.004 0.29285644 0.00055374 -0.00056167 -0.00000031 VJTIM 2 Mu2.0008 In2.005 In1.004 0.29612513 0.00070263 -0.00071038 -0.00000050 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19891213 0.00030475 -0.00028680 -0.00000009 VJTIM 2 Mu2.0002 In2.005 In1.005 0.22063365 -0.00046905 0.00045962 -0.00000022 VJTIM 2 Mu2.0003 In2.005 In1.005 0.24164214 -0.00003679 0.00003436 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.005 0.24833696 0.00012451 -0.00011504 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.005 0.25628646 -0.00010221 0.00010664 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.005 0.25732072 -0.00046713 0.00058852 -0.00000027 VJTIM 2 Mu2.0007 In2.005 In1.005 0.27579881 -0.00036373 0.00031626 -0.00000012 VJTIM 2 Mu2.0008 In2.005 In1.005 0.27906750 0.00190556 -0.00196512 -0.00000374 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36787230 0.00000839 0.00001637 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.34615078 -0.00000685 -0.00000711 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.32514229 -0.00106022 -0.00083011 0.00000088 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.31844747 0.00172589 0.00173571 0.00000300 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.31049797 0.00053490 0.00058653 0.00000031 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.30946371 0.00025631 0.00027078 0.00000007 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.29098562 0.00122489 0.00129037 0.00000158 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.28771693 0.00158659 0.00162663 0.00000258 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.26585692 -0.00054282 -0.00040365 0.00000022 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.26397969 -0.00180209 -0.00171062 0.00000308 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.25207080 -0.00000116 0.00000375 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.23257997 0.00007522 0.00006129 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42669352 -0.00084895 -0.00104967 0.00000089 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.40497200 -0.00024790 -0.00025889 0.00000006 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.38396351 0.00028073 0.00029812 0.00000008 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.37726869 -0.00092141 -0.00097579 0.00000090 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.36931919 0.00028373 0.00030189 0.00000009 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.36828493 0.00208385 0.00259350 0.00000540 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.34980684 0.00181031 0.00198441 0.00000359 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.34653815 -0.00657383 -0.00739913 0.00004864 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.32467814 0.00006634 0.00007527 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.32280091 0.00038018 0.00042605 0.00000016 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.31089202 0.00001933 -0.00013265 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.29140119 -0.00506887 -0.00549231 0.00002784 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51452568 0.00000561 0.00000807 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.49280416 0.00000770 0.00001391 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.47179567 0.00006041 0.00003785 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.46510085 -0.00004589 -0.00006781 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.45715134 -0.00024802 -0.00026721 0.00000007 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.45611709 -0.00014446 -0.00015747 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.43763900 -0.00052890 -0.00056200 0.00000030 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.43437031 -0.00063731 -0.00065270 0.00000042 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.41251030 0.00009733 0.00008517 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.41063307 0.00037043 0.00036591 0.00000014 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.39872418 0.00000544 0.00000453 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.37923335 -0.00000671 0.00000071 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53950889 0.00131802 0.00145852 0.00000192 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.51778737 0.00212016 0.00244690 0.00000519 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.49677888 0.00000123 0.00000539 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.49008407 0.00001260 -0.00002640 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.48213456 0.00070295 0.00081171 0.00000057 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.48110030 0.00185305 0.00217364 0.00000403 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.46262221 -0.00138927 -0.00166932 0.00000232 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.45935352 -0.00308419 -0.00362098 0.00001117 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43749351 0.00004112 0.00004801 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.43561628 0.00007238 0.00012782 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.42370740 -0.00054680 -0.00067789 0.00000037 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.40421656 -0.00319019 -0.00368166 0.00001175 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58883864 0.00200223 0.00207689 0.00000416 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.56711712 0.00172885 0.00223280 0.00000386 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.54610863 0.00001628 0.00001351 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.53941381 -0.00006171 -0.00006208 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.53146431 0.00078383 0.00080964 0.00000063 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.53043005 -0.00119067 -0.00130068 0.00000155 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.51195196 -0.00105146 -0.00151487 0.00000159 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.50868327 0.00065625 0.00096235 0.00000063 VJTIM 2 Mu2.0009 In2.005 In1.010 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0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.37736728 -0.00035963 -0.00042475 0.00000015 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.35635879 0.00001920 0.00001291 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.34966397 -0.00001717 -0.00001032 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.34171447 -0.00065864 -0.00076257 0.00000050 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.34068021 0.00082476 0.00093782 0.00000077 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.32220212 -0.00260546 -0.00286326 0.00000746 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.31893343 0.00224378 0.00239971 0.00000538 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.29707342 0.00000704 0.00000588 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.29519619 0.00008059 0.00008453 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.28328730 -0.00068867 -0.00070304 0.00000048 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.26379647 0.00113283 0.00112505 0.00000127 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.45791002 0.00000220 0.00001202 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 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0.00031104 0.00000015 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.36567688 0.00011201 0.00012604 0.00000001 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.36464263 0.00007458 0.00008359 0.00000001 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.34616453 -0.00005882 -0.00006195 0.00000000 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.34289585 -0.00005646 -0.00006289 0.00000000 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.32103584 0.00031889 0.00017469 0.00000006 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.31915860 0.00078515 0.00056915 0.00000045 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.30724972 -0.00001638 -0.00002589 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.28775888 0.00000052 -0.00000743 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.51134626 -0.00014764 -0.00019752 0.00000003 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.48962474 0.00082258 0.00093559 0.00000077 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.46861625 -0.00000729 -0.00000145 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.46192143 -0.00001238 -0.00002237 0.00000000 VJTIM 2 Mu2.0005 In4.002 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0.00015953 0.00008199 0.00000001 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.46982746 -0.00009109 -0.00004322 0.00000000 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.46655877 -0.00003896 0.00006410 0.00000000 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.44469876 0.00074469 0.00023081 0.00000017 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.44282153 0.00156785 0.00093354 0.00000146 VJTIM 2 Mu2.0011 In4.002 In3.007 -0.43091264 -0.00001739 -0.00002050 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.007 -0.41142181 -0.00003702 -0.00005154 0.00000000 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.43641856 0.00000291 0.00001119 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.41469704 0.00001179 0.00001505 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.39368855 -0.00001662 0.00002915 0.00000000 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.38699374 0.00054449 0.00041182 0.00000022 VJTIM 2 Mu2.0005 In4.003 In3.004 -0.37904423 -0.00010059 -0.00010379 0.00000001 VJTIM 2 Mu2.0006 In4.003 In3.004 -0.37800997 -0.00006641 -0.00006914 0.00000000 VJTIM 2 Mu2.0007 In4.003 In3.004 -0.35953188 -0.00005423 -0.00003850 0.00000000 VJTIM 2 Mu2.0008 In4.003 In3.004 -0.35626319 -0.00008710 -0.00006233 0.00000001 VJTIM 2 Mu2.0009 In4.003 In3.004 -0.33440318 0.00070184 0.00037423 0.00000026 VJTIM 2 Mu2.0010 In4.003 In3.004 -0.33252595 0.00165491 0.00110513 0.00000183 VJTIM 2 Mu2.0011 In4.003 In3.004 -0.32061707 -0.00000435 -0.00001353 0.00000000 VJTIM 2 Mu2.0012 In4.003 In3.004 -0.30112623 -0.00000153 -0.00000617 0.00000000 VJTIM 2 Mu2.0001 In4.003 In3.005 -0.52471360 -0.00012382 -0.00018374 0.00000002 VJTIM 2 Mu2.0002 In4.003 In3.005 -0.50299209 0.00126806 0.00135943 0.00000172 VJTIM 2 Mu2.0003 In4.003 In3.005 -0.48198360 -0.00000206 -0.00001039 0.00000000 VJTIM 2 Mu2.0004 In4.003 In3.005 -0.47528878 0.00006681 0.00003729 0.00000000 VJTIM 2 Mu2.0005 In4.003 In3.005 -0.46733927 -0.00025185 -0.00022341 0.00000006 VJTIM 2 Mu2.0006 In4.003 In3.005 -0.46630502 0.00000444 -0.00009040 0.00000000 VJTIM 2 Mu2.0007 In4.003 In3.005 -0.44782692 0.00318568 0.00367057 0.00001169 VJTIM 2 Mu2.0008 In4.003 In3.005 -0.44455824 -0.00089222 -0.00115098 0.00000103 VJTIM 2 Mu2.0009 In4.003 In3.005 -0.42269823 0.00007798 0.00009227 0.00000001 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.42082099 -0.00016240 -0.00021607 0.00000004 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.40891211 0.00204323 0.00203761 0.00000416 VJTIM 2 Mu2.0012 In4.003 In3.005 -0.38942127 0.00455678 0.00538241 0.00002453 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.53746145 0.00025479 0.00026838 0.00000007 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.51573993 -0.00072600 -0.00089605 0.00000065 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.49473144 0.00000598 0.00000155 0.00000000 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.48803663 0.00002425 0.00003606 0.00000000 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.48008712 -0.00010326 -0.00020666 0.00000002 VJTIM 2 Mu2.0006 In4.003 In3.006 -0.47905286 -0.00007844 0.00017978 -0.00000001 VJTIM 2 Mu2.0007 In4.003 In3.006 -0.46057477 -0.00249370 -0.00292062 0.00000728 VJTIM 2 Mu2.0008 In4.003 In3.006 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0.23157166 -0.00005917 0.00003849 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.005 0.26340900 0.00048011 -0.00050314 -0.00000024 VJTIM 3 Mu3.0004 In3.005 In1.005 0.29092571 -0.00006440 0.00007417 0.00000000 VJTIM 3 Mu3.0005 In3.005 In1.005 0.29482787 -0.00011063 0.00011895 -0.00000001 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.42498564 0.00010859 0.00016455 0.00000002 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.33521277 -0.00000618 -0.00006045 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.30337543 -0.00007807 -0.00006329 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.27585872 0.00054870 0.00057137 0.00000031 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.27195656 -0.00035718 -0.00044482 0.00000016 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.26478369 0.00053285 0.00053937 0.00000029 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.26368565 0.00080896 0.00067294 0.00000054 VJTIM 3 Mu3.0008 In3.005 In1.006 -0.24391182 0.00030256 0.00026724 0.00000008 VJTIM 3 Mu3.0009 In3.005 In1.006 -0.23325534 0.00052976 0.00056177 0.00000030 VJTIM 3 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VJTIM 3 Mu3.0009 In3.005 In1.009 -0.40489193 0.00087555 0.00111710 0.00000098 VJTIM 3 Mu3.0010 In3.005 In1.009 -0.39349591 0.00040674 0.00046946 0.00000019 VJTIM 3 Mu3.0011 In3.005 In1.009 -0.38900000 0.00000599 -0.00000145 0.00000000 VJTIM 3 Mu3.0012 In3.005 In1.009 -0.37619988 -0.00008515 -0.00009073 0.00000001 VJTIM 3 Mu3.0013 In3.005 In1.009 -0.36036608 -0.00026107 -0.00036626 0.00000010 VJTIM 3 Mu3.0001 In3.005 In1.010 -0.64595198 -0.00010525 -0.00013769 0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.010 -0.55617911 0.00017977 0.00019161 0.00000003 VJTIM 3 Mu3.0003 In3.005 In1.010 -0.52434177 0.00115942 0.00124145 0.00000144 VJTIM 3 Mu3.0004 In3.005 In1.010 -0.49682506 -0.00017188 -0.00017577 0.00000003 VJTIM 3 Mu3.0005 In3.005 In1.010 -0.49292290 -0.00000653 -0.00007706 0.00000000 VJTIM 3 Mu3.0006 In3.005 In1.010 -0.48575003 0.00099978 0.00105093 0.00000105 VJTIM 3 Mu3.0007 In3.005 In1.010 -0.48465199 0.00021826 0.00022922 0.00000005 VJTIM 3 Mu3.0008 In3.005 In1.010 -0.46487816 0.00387174 0.00481433 0.00001864 VJTIM 3 Mu3.0009 In3.005 In1.010 -0.45422168 0.00245944 0.00306923 0.00000755 VJTIM 3 Mu3.0010 In3.005 In1.010 -0.44282566 0.00104914 0.00121691 0.00000128 VJTIM 3 Mu3.0011 In3.005 In1.010 -0.43832975 -0.00015725 -0.00016143 0.00000003 VJTIM 3 Mu3.0012 In3.005 In1.010 -0.42552963 -0.00022200 -0.00025726 0.00000006 VJTIM 3 Mu3.0013 In3.005 In1.010 -0.40969583 0.00031561 0.00037204 0.00000012 VJTIM 3 Mu3.0001 In3.006 In1.004 0.14610857 -0.00001744 0.00001215 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.004 0.23588144 0.00003134 -0.00002805 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.004 0.26771879 -0.00000872 0.00001190 0.00000000 VJTIM 3 Mu3.0004 In3.006 In1.004 0.29523550 -0.00001185 0.00003755 0.00000000 VJTIM 3 Mu3.0005 In3.006 In1.004 0.29913765 0.00026187 -0.00026852 -0.00000007 VJTIM 3 Mu3.0001 In3.006 In1.005 0.12905095 0.00006371 -0.00006601 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.005 0.21882381 0.00000232 0.00000502 0.00000000 VJTIM 3 Mu3.0003 In3.006 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0.00000007 VJTIM 3 Mu3.0009 In3.006 In1.006 -0.24600318 -0.00026528 -0.00027258 0.00000007 VJTIM 3 Mu3.0010 In3.006 In1.006 -0.23460717 -0.00039969 -0.00042377 0.00000017 VJTIM 3 Mu3.0011 In3.006 In1.006 -0.23011126 -0.00348964 -0.00322816 0.00001127 VJTIM 3 Mu3.0012 In3.006 In1.006 -0.21731113 -0.00217434 -0.00182798 0.00000397 VJTIM 3 Mu3.0013 In3.006 In1.006 -0.20147734 0.00034338 0.00033591 0.00000012 VJTIM 3 Mu3.0001 In3.006 In1.007 -0.49655470 0.00003806 0.00005873 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.007 -0.40678184 -0.00001509 -0.00002077 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.007 -0.37494449 0.00071695 0.00087187 0.00000063 VJTIM 3 Mu3.0004 In3.006 In1.007 -0.34742778 0.00017302 0.00017935 0.00000003 VJTIM 3 Mu3.0005 In3.006 In1.007 -0.34352563 -0.00018478 -0.00025163 0.00000005 VJTIM 3 Mu3.0006 In3.006 In1.007 -0.33635275 0.00001797 0.00004977 0.00000000 VJTIM 3 Mu3.0007 In3.006 In1.007 -0.33525472 0.00009686 0.00011541 0.00000001 VJTIM 3 Mu3.0008 In3.006 In1.007 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Mu3.0008 In3.006 In1.008 -0.40331304 0.00003200 0.00001898 0.00000000 VJTIM 3 Mu3.0009 In3.006 In1.008 -0.39265656 0.00010869 0.00012812 0.00000001 VJTIM 3 Mu3.0010 In3.006 In1.008 -0.38126055 0.00013320 0.00016326 0.00000002 VJTIM 3 Mu3.0011 In3.006 In1.008 -0.37676463 0.00061672 0.00061105 0.00000038 VJTIM 3 Mu3.0012 In3.006 In1.008 -0.36396451 0.00037044 0.00038406 0.00000014 VJTIM 3 Mu3.0013 In3.006 In1.008 -0.34813071 -0.00009376 -0.00012018 0.00000001 VJTIM 3 Mu3.0001 In3.006 In1.009 -0.60937008 0.00003371 0.00002992 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.009 -0.51959721 -0.00006749 -0.00004811 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.009 -0.48775987 -0.00084120 -0.00097558 0.00000082 VJTIM 3 Mu3.0004 In3.006 In1.009 -0.46024316 0.00002196 0.00003602 0.00000000 VJTIM 3 Mu3.0005 In3.006 In1.009 -0.45634100 0.00036710 0.00041732 0.00000015 VJTIM 3 Mu3.0006 In3.006 In1.009 -0.44916813 -0.00033177 -0.00035651 0.00000012 VJTIM 3 Mu3.0007 In3.006 In1.009 -0.44807009 -0.00005871 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0.00027288 0.00027970 0.00000008 VJTIM 3 Mu3.0004 In3.007 In1.006 -0.31122660 -0.00004041 -0.00005520 0.00000000 VJTIM 3 Mu3.0005 In3.007 In1.006 -0.30732445 0.00031376 0.00038257 0.00000012 VJTIM 3 Mu3.0006 In3.007 In1.006 -0.30015157 -0.00035376 -0.00035169 0.00000012 VJTIM 3 Mu3.0007 In3.007 In1.006 -0.29905353 0.00000217 0.00000597 0.00000000 VJTIM 3 Mu3.0008 In3.007 In1.006 -0.27927970 -0.00040421 -0.00051867 0.00000021 VJTIM 3 Mu3.0009 In3.007 In1.006 -0.26862322 0.00189286 0.00214811 0.00000407 VJTIM 3 Mu3.0010 In3.007 In1.006 -0.25722720 -0.00150431 -0.00165699 0.00000249 VJTIM 3 Mu3.0011 In3.007 In1.006 -0.25273129 0.00003944 0.00001774 0.00000000 VJTIM 3 Mu3.0012 In3.007 In1.006 -0.23993117 0.00003457 0.00003427 0.00000000 VJTIM 3 Mu3.0013 In3.007 In1.006 -0.22409737 -0.00223913 -0.00236622 0.00000530 VJTIM 3 Mu3.0001 In3.007 In1.007 -0.51917474 -0.00010640 -0.00014522 0.00000002 VJTIM 3 Mu3.0002 In3.007 In1.007 -0.42940187 0.00006355 0.00010073 0.00000001 VJTIM 3 Mu3.0003 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0.00000002 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.59154699 -0.00053776 -0.00044072 0.00000024 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.55970965 0.00045579 0.00043139 0.00000020 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.53219294 -0.00269787 -0.00164678 0.00000444 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.52829079 -0.00106030 -0.00103725 0.00000110 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.52111791 -0.00107823 -0.00112688 0.00000122 VJTIM 3 Mu3.0007 In3.007 In1.010 -0.52001987 -0.00169423 -0.00130573 0.00000221 VJTIM 3 Mu3.0008 In3.007 In1.010 -0.50024604 -0.00135795 -0.00156248 0.00000212 VJTIM 3 Mu3.0009 In3.007 In1.010 -0.48958956 -0.00071181 -0.00077488 0.00000055 VJTIM 3 Mu3.0010 In3.007 In1.010 -0.47819354 -0.00111088 -0.00121702 0.00000135 VJTIM 3 Mu3.0011 In3.007 In1.010 -0.47369763 0.00085699 0.00023363 0.00000020 VJTIM 3 Mu3.0012 In3.007 In1.010 -0.46089751 0.00102436 0.00059015 0.00000060 VJTIM 3 Mu3.0013 In3.007 In1.010 -0.44506371 0.00090196 0.00106533 0.00000096 VJTIM 3 Mu3.0001 In4.002 In2.002 0.14014976 0.00014400 -0.00010139 -0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.002 0.22992263 -0.00030742 0.00030096 -0.00000009 VJTIM 3 Mu3.0003 In4.002 In2.002 0.26175997 -0.00019279 0.00021529 -0.00000004 VJTIM 3 Mu3.0004 In4.002 In2.002 0.28927668 -0.00000684 0.00000327 0.00000000 VJTIM 3 Mu3.0005 In4.002 In2.002 0.29317883 -0.00057091 0.00062428 -0.00000036 VJTIM 3 Mu3.0001 In4.002 In2.003 -0.48759356 0.00012901 0.00010806 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.003 -0.39782069 0.00051473 0.00058217 0.00000030 VJTIM 3 Mu3.0003 In4.002 In2.003 -0.36598335 0.00022503 0.00028133 0.00000006 VJTIM 3 Mu3.0004 In4.002 In2.003 -0.33846664 -0.00022092 -0.00025631 0.00000006 VJTIM 3 Mu3.0005 In4.002 In2.003 -0.33456448 0.00030259 0.00037874 0.00000011 VJTIM 3 Mu3.0006 In4.002 In2.003 -0.32739161 -0.00381424 -0.00415848 0.00001586 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.32629357 -0.00021485 -0.00025586 0.00000005 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.30651974 -0.00067563 -0.00083097 0.00000056 VJTIM 3 Mu3.0009 In4.002 In2.003 -0.29586326 0.00147836 0.00162995 0.00000241 VJTIM 3 Mu3.0010 In4.002 In2.003 -0.28446724 -0.00265002 -0.00262425 0.00000695 VJTIM 3 Mu3.0011 In4.002 In2.003 -0.27997133 -0.00136046 -0.00146636 0.00000199 VJTIM 3 Mu3.0012 In4.002 In2.003 -0.26717121 -0.00081004 -0.00087693 0.00000071 VJTIM 3 Mu3.0013 In4.002 In2.003 -0.25133741 -0.00146360 -0.00155410 0.00000227 VJTIM 3 Mu3.0001 In4.002 In2.004 -0.59958164 0.00008044 0.00013964 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.004 -0.50980877 -0.00023001 -0.00039824 0.00000009 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.47797143 -0.00033089 -0.00048441 0.00000016 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.45045472 0.00004742 0.00004747 0.00000000 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.44655256 0.00001733 -0.00019307 0.00000000 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.43937969 0.00052162 0.00056672 0.00000030 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.43828165 0.00021849 0.00024158 0.00000005 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.41850782 0.00082529 0.00101523 0.00000084 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.40785134 0.00010443 -0.00001142 0.00000000 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.39645532 0.00020298 0.00048718 0.00000010 VJTIM 3 Mu3.0011 In4.002 In2.004 -0.39195941 -0.00003125 -0.00004708 0.00000000 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.37915929 -0.00009432 -0.00010744 0.00000001 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.36332549 -0.00032756 -0.00037247 0.00000012 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.64810618 -0.00013028 -0.00015196 0.00000002 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.55833331 0.00060912 0.00076351 0.00000047 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.52649596 0.00049318 0.00057676 0.00000028 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.49897926 0.00011958 0.00013779 0.00000002 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.49507710 -0.00030913 -0.00027426 0.00000008 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.48790422 -0.00329906 -0.00368646 0.00001216 VJTIM 3 Mu3.0007 In4.002 In2.005 -0.48680619 -0.00021515 -0.00021910 0.00000005 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.46703236 -0.00116505 -0.00126924 0.00000148 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.45637587 -0.00038097 -0.00047911 0.00000018 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.44497986 0.00006061 0.00028282 0.00000002 VJTIM 3 Mu3.0011 In4.002 In2.005 -0.44048395 0.00017168 0.00018630 0.00000003 VJTIM 3 Mu3.0012 In4.002 In2.005 -0.42768383 0.00020907 0.00023789 0.00000005 VJTIM 3 Mu3.0013 In4.002 In2.005 -0.41185003 0.00083199 0.00097867 0.00000081 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.67932268 -0.00010462 -0.00009786 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.58954981 0.00041540 0.00044572 0.00000019 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.55771246 -0.00032270 -0.00038261 0.00000012 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.53019575 -0.00005491 -0.00008671 0.00000000 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.52629360 0.00152130 0.00163748 0.00000249 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.51912072 0.00163504 0.00166459 0.00000272 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.51802269 0.00063936 0.00066737 0.00000043 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.49824886 0.00212185 0.00232110 0.00000493 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.48759237 0.00060642 0.00064633 0.00000039 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.47619636 0.00063609 0.00065431 0.00000042 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.47170045 -0.00003260 -0.00004222 0.00000000 VJTIM 3 Mu3.0012 In4.002 In2.006 -0.45890033 -0.00019313 -0.00020788 0.00000004 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.44306653 -0.00057533 -0.00064044 0.00000037 VJTIM 3 Mu3.0001 In4.003 In2.002 0.12678241 0.00008434 -0.00005754 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.002 0.21655528 -0.00017814 0.00017179 -0.00000003 VJTIM 3 Mu3.0003 In4.003 In2.002 0.24839262 -0.00014665 0.00016337 -0.00000002 VJTIM 3 Mu3.0004 In4.003 In2.002 0.27590933 0.00003338 -0.00003630 0.00000000 VJTIM 3 Mu3.0005 In4.003 In2.002 0.27981149 -0.00024606 0.00029811 -0.00000007 VJTIM 3 Mu3.0006 In4.003 In2.002 0.28698436 0.00047539 -0.00044156 -0.00000021 VJTIM 3 Mu3.0007 In4.003 In2.002 0.28808240 0.00004370 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0.00133379 0.00121076 0.00000161 VJTIM 4 Mu4.0012 In3.004 In2.003 -0.16810151 -0.00036866 -0.00030573 0.00000011 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.41016887 0.00015736 0.00023978 0.00000004 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.39512346 0.00003046 0.00004876 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.37075262 0.00064786 0.00049246 0.00000032 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.36224409 -0.00060386 -0.00043429 0.00000026 VJTIM 4 Mu4.0005 In3.004 In2.004 -0.35430783 0.00024975 0.00029211 0.00000007 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.35167094 -0.00031170 -0.00035825 0.00000011 VJTIM 4 Mu4.0007 In3.004 In2.004 -0.33846385 -0.00064669 -0.00071075 0.00000046 VJTIM 4 Mu4.0008 In3.004 In2.004 -0.33678611 0.00034665 0.00035566 0.00000012 VJTIM 4 Mu4.0009 In3.004 In2.004 -0.31272055 0.00098091 0.00067405 0.00000066 VJTIM 4 Mu4.0010 In3.004 In2.004 -0.30747173 -0.00043180 -0.00024190 0.00000010 VJTIM 4 Mu4.0011 In3.004 In2.004 -0.29584344 0.00031905 0.00033265 0.00000011 VJTIM 4 Mu4.0012 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0.00388072 0.00444435 0.00001725 VJTIM 4 Mu4.0009 In3.005 In2.004 -0.40101559 -0.00006745 -0.00010986 0.00000001 VJTIM 4 Mu4.0010 In3.005 In2.004 -0.39576677 0.00006674 0.00008385 0.00000001 VJTIM 4 Mu4.0011 In3.005 In2.004 -0.38413849 -0.00023924 -0.00011549 0.00000003 VJTIM 4 Mu4.0012 In3.005 In2.004 -0.36838463 -0.00223469 -0.00260124 0.00000581 VJTIM 4 Mu4.0001 In3.005 In2.005 -0.54698845 0.00002997 0.00010069 0.00000000 VJTIM 4 Mu4.0002 In3.005 In2.005 -0.53194304 0.00242962 0.00251760 0.00000612 VJTIM 4 Mu4.0003 In3.005 In2.005 -0.50757220 0.00015942 0.00019874 0.00000003 VJTIM 4 Mu4.0004 In3.005 In2.005 -0.49906367 0.00029288 0.00028549 0.00000008 VJTIM 4 Mu4.0005 In3.005 In2.005 -0.49112741 0.00055277 0.00057992 0.00000032 VJTIM 4 Mu4.0006 In3.005 In2.005 -0.48849052 0.00225708 0.00230431 0.00000520 VJTIM 4 Mu4.0007 In3.005 In2.005 -0.47528343 0.00060678 0.00075972 0.00000046 VJTIM 4 Mu4.0008 In3.005 In2.005 -0.47360569 -0.00431637 -0.00478186 0.00002064 VJTIM 4 Mu4.0009 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4 Mu4.0005 In3.006 In2.004 -0.45535072 0.00031551 0.00047294 0.00000015 VJTIM 4 Mu4.0006 In3.006 In2.004 -0.45271383 0.00163427 0.00148615 0.00000243 VJTIM 4 Mu4.0007 In3.006 In2.004 -0.43950674 -0.00093234 -0.00110176 0.00000103 VJTIM 4 Mu4.0008 In3.006 In2.004 -0.43782900 -0.00500437 -0.00544060 0.00002723 VJTIM 4 Mu4.0009 In3.006 In2.004 -0.41376344 0.00003568 0.00006014 0.00000000 VJTIM 4 Mu4.0010 In3.006 In2.004 -0.40851462 0.00002305 0.00000673 0.00000000 VJTIM 4 Mu4.0011 In3.006 In2.004 -0.39688633 0.00151858 0.00135329 0.00000206 VJTIM 4 Mu4.0012 In3.006 In2.004 -0.38113248 0.00615574 0.00688490 0.00004238 VJTIM 4 Mu4.0001 In3.006 In2.005 -0.55973630 -0.00031688 -0.00040748 0.00000013 VJTIM 4 Mu4.0002 In3.006 In2.005 -0.54469089 -0.00197091 -0.00205814 0.00000406 VJTIM 4 Mu4.0003 In3.006 In2.005 -0.52032005 -0.00022872 -0.00025955 0.00000006 VJTIM 4 Mu4.0004 In3.006 In2.005 -0.51181152 -0.00009188 -0.00009418 0.00000001 VJTIM 4 Mu4.0005 In3.006 In2.005 -0.50387525 -0.00016456 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-0.00008716 0.00008165 -0.00000001 AIVX 3 Mu3.0001 In1.010 Se3.011 0.18609398 0.00029762 -0.00038911 -0.00000012 AIVX 3 Mu3.0002 In1.010 Se3.011 0.27960402 -0.00002429 0.00003924 0.00000000 AIVX 3 Mu3.0003 In1.010 Se3.011 0.28647848 -0.00001423 0.00003190 0.00000000 AIVX 3 Mu3.0004 In1.010 Se3.011 0.29722873 -0.00009157 0.00007845 -0.00000001 AIVX 3 Mu3.0001 In1.009 Se3.012 0.27693006 0.00008068 -0.00010565 -0.00000001 AIVX 3 Mu3.0001 In1.010 Se3.012 0.22760031 0.00004597 -0.00008073 0.00000000 AIVX 3 Mu3.0001 In1.010 Se3.013 0.26083931 0.00030434 -0.00048566 -0.00000015 AIVX 3 Mu3.0008 In1.006 Se3.018 0.79114967 0.02708133 -0.02684687 -0.00072705 AIVX 3 Mu3.0008 In1.008 Se3.018 0.64449629 0.02815677 -0.03128091 -0.00088077 AIVX 3 Mu3.0001 In2.004 Se4.006 0.27456850 -0.00009783 0.00013043 -0.00000001 AIVX 3 Mu3.0001 In2.005 Se4.006 0.22604396 0.00003076 -0.00006044 0.00000000 AIVX 3 Mu3.0001 In2.006 Se4.006 0.19482746 -0.00010807 0.00014265 -0.00000002 AIVX 3 Mu3.0002 In2.006 Se4.006 0.28833751 0.00001151 -0.00001560 0.00000000 AIVX 3 Mu3.0003 In2.006 Se4.006 0.29521196 0.00002138 -0.00003275 0.00000000 AIVX 3 Mu3.0001 In2.006 Se4.007 0.29820344 0.00003067 -0.00007120 0.00000000 AIVX 4 Mu4.0001 In4.002 Se1.014 0.25888747 -0.00003528 0.00005903 0.00000000 AIVX 4 Mu4.0002 In4.002 Se1.014 0.29752837 0.00002396 -0.00003806 0.00000000 AIVX 4 Mu4.0001 In4.003 Se1.014 0.24552012 0.00010720 -0.00012807 -0.00000001 AIVX 4 Mu4.0002 In4.003 Se1.014 0.28416102 0.00006222 -0.00009331 -0.00000001 AIVX 4 Mu4.0003 In4.003 Se1.014 0.29478071 0.00029421 -0.00046905 -0.00000014 AIVX 4 Mu4.0001 In4.002 Se1.015 0.29079825 0.00010666 -0.00012479 -0.00000001 AIVX 4 Mu4.0001 In4.003 Se1.015 0.27743090 -0.00009586 0.00012068 -0.00000001 AIVX 4 Mu4.0001 In4.003 Se1.016 0.29042152 -0.00003461 0.00005030 0.00000000 AIVX 4 Mu4.0001 In3.005 Se2.009 0.29165184 -0.00009929 0.00011624 -0.00000001 AIVX 4 Mu4.0001 In3.006 Se2.009 0.27890399 -0.00010192 0.00012705 -0.00000001 AIVX 4 Mu4.0001 In3.007 Se2.009 0.25628395 0.00007883 -0.00010001 -0.00000001 AIVX 4 Mu4.0002 In3.007 Se2.009 0.29492486 0.00000963 -0.00001410 0.00000000 AIVX 4 Mu4.0001 In2.004 Se3.011 0.27655829 -0.00001668 0.00009660 0.00000000 AIVX 4 Mu4.0001 In2.005 Se3.011 0.22803376 0.00023025 -0.00037419 -0.00000009 AIVX 4 Mu4.0002 In2.005 Se3.011 0.26667466 0.00006587 -0.00010203 -0.00000001 AIVX 4 Mu4.0003 In2.005 Se3.011 0.27729435 0.00025627 -0.00036193 -0.00000009 AIVX 4 Mu4.0004 In2.005 Se3.011 0.28969081 -0.00001087 0.00001353 0.00000000 AIVX 4 Mu4.0005 In2.005 Se3.011 0.29745293 -0.00009047 0.00013695 -0.00000001 AIVX 4 Mu4.0001 In2.006 Se3.011 0.19681726 -0.00000423 0.00000727 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.011 0.23545816 -0.00000086 0.00000261 0.00000000 AIVX 4 Mu4.0003 In2.006 Se3.011 0.24607785 -0.00000297 0.00000326 0.00000000 AIVX 4 Mu4.0004 In2.006 Se3.011 0.25847431 -0.00000004 0.00000090 0.00000000 AIVX 4 Mu4.0005 In2.006 Se3.011 0.26623643 0.00000095 0.00000000 0.00000000 AIVX 4 Mu4.0006 In2.006 Se3.011 0.28528700 0.00000777 -0.00000986 0.00000000 AIVX 4 Mu4.0007 In2.006 Se3.011 0.28547774 0.00000037 -0.00000171 0.00000000 AIVX 4 Mu4.0001 In2.005 Se3.012 0.26954009 -0.00002878 0.00006855 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.012 0.23832359 -0.00013129 0.00019422 -0.00000003 AIVX 4 Mu4.0002 In2.006 Se3.012 0.27696450 -0.00000459 0.00001057 0.00000000 AIVX 4 Mu4.0003 In2.006 Se3.012 0.28758419 0.00005975 -0.00009218 -0.00000001 AIVX 4 Mu4.0004 In2.006 Se3.012 0.29998065 -0.00000829 0.00001273 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.013 0.27156259 -0.00000559 0.00001037 0.00000000 AIVX 4 Mu4.0001 In1.010 Se4.006 0.27059264 0.00002712 -0.00006989 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.28728881 0.00013515 -0.00017205 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.28467991 -0.00012254 0.00015219 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.25346341 0.00010041 -0.00010450 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.27659272 -0.00000384 0.00000417 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.28537420 0.00129727 -0.00165134 -0.00000214 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.29836481 -0.00015709 0.00018511 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.22224691 0.00000154 -0.00000214 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.24537622 0.00009253 -0.00011197 -0.00000001 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.28028201 -0.00001910 0.00002520 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.25415770 -0.00221655 0.00265454 -0.00000588 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.27728700 0.00005888 -0.00007205 0.00000000 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.26714831 0.00000132 -0.00000123 0.00000000 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.006 0.29027762 -0.00004438 0.00005677 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.29359073 0.00000460 -0.00000671 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.28668248 -0.00136267 0.00173414 -0.00000236 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.29855960 0.00033304 -0.00038670 -0.00000013 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.28718944 -0.00041146 0.00053533 -0.00000022 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27325872 0.00014751 -0.00018240 -0.00000003 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29137197 0.00007563 -0.00010201 -0.00000001 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24204222 0.00007534 -0.00007766 -0.00000001 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29657547 0.00055034 -0.00075133 -0.00000041 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27395301 -0.00113870 0.00145109 -0.00000165 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28694362 -0.00012109 0.00014342 -0.00000002 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27265240 -0.00115460 0.00146753 -0.00000169 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.24143590 -0.00175898 0.00208740 -0.00000367 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29596914 -0.00054502 0.00073755 -0.00000040 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28868090 -0.00084511 0.00108404 -0.00000092 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27593305 0.00027531 -0.00036094 -0.00000010 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28452951 -0.00026991 0.00031298 -0.00000008 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25331301 0.00001363 -0.00001586 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29481935 -0.00104374 0.00134706 -0.00000141 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28129916 -0.00031324 0.00035594 -0.00000011 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28329634 0.00002732 -0.00003635 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26992899 -0.00001919 0.00002188 0.00000000 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28069283 0.00057042 -0.00073188 -0.00000042 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28626803 0.00002872 -0.00003355 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.28365913 -0.00002459 0.00002912 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25244263 0.00005582 -0.00006798 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.28597819 0.00000213 -0.00000273 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29394897 0.00005950 -0.00006829 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.22122613 -0.00000220 0.00000247 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.25476170 0.00004229 -0.00004934 0.00000000 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.27900777 -0.00000610 0.00000731 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.26273247 0.00005896 -0.00007843 0.00000000 VJAIP 3 Mu3.0002 Se3.012 In2.006 In2.006 0.29626803 -0.00000134 0.00000197 0.00000000 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.29597146 -0.00000037 0.00000047 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.29256995 -0.00000855 0.00001049 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29500151 -0.00006004 0.00006882 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27485991 -0.00002319 0.00003128 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29332856 0.00001646 -0.00002244 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26211206 -0.00001846 0.00002307 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29402284 0.00016744 -0.00022805 -0.00000004 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27070852 -0.00026176 0.00029950 -0.00000008 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23949202 0.00000631 -0.00000690 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29672563 0.00001415 -0.00001838 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27140281 0.00052802 -0.00069017 -0.00000036 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28439342 -0.00001181 0.00001555 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29316376 -0.00001633 0.00002117 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29255743 -0.00018473 0.00024626 -0.00000005 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27567740 -0.00003543 0.00004490 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29379064 -0.00005290 0.00006825 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24446090 -0.00005091 0.00006300 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28596723 0.00005398 -0.00006311 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28441088 0.00005930 -0.00007185 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25319438 -0.00005803 0.00007661 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.25346341 -0.00030434 0.00035364 -0.00000011 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.27659272 0.00000738 -0.00000873 0.00000000 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.28537420 0.00056909 -0.00071294 -0.00000041 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.29836481 0.00034522 -0.00042085 -0.00000015 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.28668248 -0.00058546 0.00073101 -0.00000043 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.29855960 0.00040190 -0.00045855 -0.00000018 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.28718944 -0.00059672 0.00076281 -0.00000046 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27325872 -0.00001128 0.00001229 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29137197 -0.00027975 0.00036435 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24204222 -0.00025536 0.00029546 -0.00000008 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29657547 0.00003064 -0.00003713 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27395301 -0.00047924 0.00060246 -0.00000029 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28694362 0.00028687 -0.00035040 -0.00000010 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27265240 -0.00047245 0.00059440 -0.00000028 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28868090 -0.00124442 0.00158926 -0.00000198 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27593305 0.00040228 -0.00051693 -0.00000021 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28452951 -0.00032857 0.00037522 -0.00000012 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25331301 0.00001817 -0.00002061 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29481935 -0.00154419 0.00196639 -0.00000304 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28129916 -0.00016919 0.00017566 -0.00000003 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28329634 0.00004818 -0.00006244 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26992899 0.00001675 -0.00002037 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28069283 -0.00084464 0.00106786 -0.00000090 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25244263 0.00000336 -0.00000343 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.28597819 0.00000009 -0.00000010 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29394897 -0.00000953 0.00001283 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29500151 0.00001141 -0.00001588 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27485991 -0.00004741 0.00006508 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29332856 0.00002591 -0.00003807 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26211206 0.00001096 -0.00001394 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29402284 -0.00027587 0.00037506 -0.00000010 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27070852 -0.00012337 0.00012520 -0.00000002 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23949202 0.00000414 -0.00000431 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29672563 -0.00000512 0.00000597 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27140281 -0.00078555 0.00101142 -0.00000079 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28439342 -0.00000841 0.00001067 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29316376 -0.00002553 0.00003731 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29255743 0.00028176 -0.00038086 -0.00000011 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27567740 -0.00000232 0.00000301 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29379064 0.00001331 -0.00001980 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24446090 -0.00000372 0.00000373 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28596723 -0.00000272 0.00000403 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28441088 -0.00001272 0.00001756 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9920 1.9913 1.9899 1.9891 1.9844 1.9843 1.9772 1.9761 1.9722 1 FE 1s 0.5830 -0.0987 -0.0018 0.1009 -0.0006 -0.0388 -0.1141 -0.0034 -0.1120 0.0034 2 FE 1s 1.0293 -0.1878 -0.0035 0.1842 -0.0012 -0.0706 -0.2079 -0.0068 -0.2281 0.0071 3 FE 1s 0.6678 -0.1217 -0.0021 0.1665 -0.0010 -0.0769 -0.2260 -0.0050 -0.1611 0.0050 4 FE 1s 0.0709 0.1550 0.0034 -0.0904 0.0007 0.0170 0.0486 0.0058 0.2197 -0.0078 5 FE 1s -0.0116 -0.0194 -0.0003 -0.0078 -0.0003 0.0053 0.0159 -0.0012 -0.0573 0.0018 6 FE 1s 0.0064 -0.0084 -0.0003 -0.0146 0.0002 0.0144 0.0423 0.0002 0.0052 -0.0001 7 FE 2px 0.0000 -0.0014 0.0580 -0.0002 0.1190 -0.0817 0.0273 -0.0092 0.0007 0.0187 8 FE 2px 0.0000 -0.0090 0.3804 -0.0014 0.7874 -0.5484 0.1834 -0.0633 0.0051 0.1290 9 FE 2px 0.0000 -0.0051 0.2106 -0.0007 0.3928 -0.3135 0.1051 -0.0157 0.0016 0.0484 10 FE 2px 0.0000 -0.0021 0.0645 -0.0005 0.0455 0.1133 -0.0388 0.0142 -0.0011 -0.0467 11 FE 2px 0.0001 -0.0010 0.0274 -0.0006 0.1369 0.2491 -0.0850 -0.0610 0.0033 0.0340 12 FE 2pz 0.0001 -0.0705 -0.0028 -0.1181 -0.0001 -0.0230 -0.0666 0.0009 0.0378 -0.0013 13 FE 2pz 0.0011 -0.4634 -0.0183 -0.7818 -0.0010 -0.1547 -0.4481 0.0063 0.2590 -0.0087 14 FE 2pz -0.0068 -0.2507 -0.0098 -0.3959 -0.0007 -0.0951 -0.2765 0.0028 0.1177 -0.0040 15 FE 2pz 0.0188 -0.0956 -0.0026 -0.0778 0.0008 0.0833 0.2462 -0.0019 -0.0780 0.0038 16 FE 2pz 0.0263 -0.0100 -0.0005 -0.0688 0.0006 0.0551 0.1625 0.0003 0.0150 -0.0002 17 FE 3d0 0.0062 0.0125 0.0001 -0.0012 -0.0006 -0.0008 0.0018 -0.0001 0.0569 -0.0038 18 FE 3d0 0.0079 0.0082 0.0002 -0.0041 -0.0002 0.0048 0.0159 0.0003 0.0314 -0.0019 19 FE 3d0 0.0043 0.0020 -0.0001 -0.0217 -0.0001 0.0063 0.0182 -0.0002 -0.0024 -0.0003 20 FE 3d1+ 0.0001 0.0013 -0.0379 -0.0001 0.0507 0.0679 -0.0233 -0.0786 0.0065 0.1571 21 FE 3d1+ 0.0000 0.0008 -0.0260 -0.0001 0.0574 0.0806 -0.0275 -0.0571 0.0038 0.0829 22 FE 3d1+ 0.0001 -0.0007 0.0177 -0.0002 0.0869 0.1594 -0.0546 -0.0491 0.0031 0.0515 23 FE 3d2+ 0.0000 -0.0004 0.0144 0.0002 -0.0383 -0.0485 0.0165 -0.1030 0.0013 -0.0796 24 FE 3d2+ 0.0001 -0.0004 0.0087 0.0003 -0.0381 -0.0523 0.0175 -0.0633 0.0005 -0.0421 25 FE 3d2+ -0.0002 0.0004 -0.0103 0.0004 -0.0981 -0.1782 0.0606 0.0372 -0.0037 -0.0733 26 FE 4f0 -0.0002 0.0002 0.0001 -0.0015 0.0006 0.0005 -0.0017 -0.0001 0.0004 0.0002 27 FE 4f1+ -0.0001 0.0000 0.0007 0.0002 -0.0015 0.0014 -0.0011 0.0007 -0.0001 -0.0035 28 FE 4f2+ 0.0001 -0.0001 -0.0020 -0.0004 -0.0003 -0.0011 0.0012 0.0036 0.0000 0.0025 29 FE 4f3+ 0.0001 0.0014 0.0001 0.0000 0.0001 -0.0004 -0.0008 0.0001 0.0008 0.0000 30 H1 1s 0.0004 0.0411 0.0692 -0.0488 -0.0689 -0.0273 0.0021 0.0058 -0.1242 0.1976 31 H1 1s 0.0007 -0.0093 0.0129 -0.0195 0.0335 0.0894 0.0074 -0.0083 -0.0507 0.0968 32 H2 1s 0.0007 0.0866 -0.0650 -0.0964 0.0683 0.0215 -0.0210 -0.0170 -0.2666 -0.1860 33 H2 1s 0.0010 -0.0180 -0.0132 -0.0382 -0.0334 -0.0545 0.0949 0.0040 -0.1113 -0.0913 34 O1 1s -0.0312 -0.2047 -0.3302 0.1203 0.1592 -0.0128 0.0582 0.0296 -0.0017 0.0358 35 O1 1s 0.0362 0.2364 0.3997 -0.1376 -0.1444 0.0913 -0.0913 -0.0816 0.0142 -0.0672 36 O1 2px -0.0155 -0.0166 -0.0142 -0.0426 -0.0614 -0.0535 0.0258 0.0142 -0.2556 0.4027 37 O1 2px -0.0156 -0.0152 -0.0347 -0.0238 -0.0601 -0.0899 0.0146 0.0187 -0.2031 0.3273 38 O1 2px 0.0003 0.0212 -0.0085 -0.0029 -0.0770 -0.1359 0.0153 0.0204 -0.0119 0.0411 39 O23 1s -0.0633 -0.4382 0.3138 0.2360 -0.1581 0.0616 0.0873 -0.0291 -0.0008 -0.0338 40 O23 1s 0.0735 0.5080 -0.3808 -0.2696 0.1434 -0.1464 -0.0718 0.0821 0.0237 0.0644 41 O23 2px 0.0159 0.0173 0.0391 0.0419 0.0018 0.0097 -0.0131 0.7175 0.2543 0.2010 42 O23 2px 0.0159 0.0170 0.0161 0.0235 -0.0125 -0.0276 0.0235 0.6037 0.2009 0.1667 43 O23 2px -0.0005 -0.0197 -0.0248 0.0037 -0.1588 -0.2783 0.1257 0.1685 0.0061 -0.0163 44 O23 2py 0.0274 0.0332 -0.0393 0.0738 -0.0711 -0.0772 0.0125 -0.3715 0.4849 0.3205 45 O23 2py 0.0275 0.0316 -0.0493 0.0416 -0.0611 -0.0726 0.0518 -0.3059 0.3851 0.2593 46 O23 2py -0.0005 -0.0359 0.0027 0.0052 0.0031 0.0364 0.0415 -0.0719 0.0250 0.0559 47 N1 1s 0.0216 -0.0157 0.0097 -0.0588 0.0514 0.1355 0.1022 -0.0160 0.0048 0.0223 48 N1 2px -0.0462 0.0383 -0.0232 0.1367 -0.1227 -0.3300 -0.2443 0.0342 -0.0082 -0.0546 49 N1 2px -0.0384 0.0343 -0.0566 0.1124 -0.1965 -0.4563 -0.1380 0.0664 -0.0030 -0.0654 50 N1 2py -0.0799 0.0665 -0.0439 0.2366 -0.2210 -0.5884 -0.4170 0.0707 -0.0146 -0.0957 51 N1 2py -0.0665 0.0574 -0.0422 0.1939 -0.2283 -0.5669 -0.3148 0.0624 -0.0031 -0.1051 52 N1 2pz -0.0642 0.0522 -0.0366 0.1895 -0.1819 -0.4798 -0.3308 0.0493 -0.0137 -0.0785 53 N1 2pz -0.0791 0.0732 -0.0396 0.2357 -0.1979 -0.5446 -0.4233 0.0744 0.0041 -0.0842 54 N2 1s 0.0108 -0.0073 -0.0105 -0.0291 -0.0508 -0.0678 0.0975 0.0164 0.0004 -0.0221 55 N2 2px 0.0458 -0.0355 -0.0534 -0.1352 -0.2500 -0.3493 0.4764 0.0800 -0.0013 -0.1091 56 N2 2px 0.0380 -0.0299 -0.0680 -0.1104 -0.2938 -0.4516 0.4484 0.0883 -0.0089 -0.1221 57 N2 2pz -0.0319 0.0240 0.0392 0.0937 0.1798 0.2542 -0.3343 -0.0506 -0.0002 0.0777 58 N2 2pz -0.0393 0.0343 0.0431 0.1167 0.1955 0.2667 -0.3959 -0.0748 0.0100 0.0824 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.1873 1.0005 0.9758 0.0226 0.0199 0.0183 0.0176 0.0135 0.0100 0.0099 1 FE 1s -0.0006 0.0002 0.0000 0.1876 0.0004 0.0771 -0.0042 0.1737 0.1285 -0.0042 2 FE 1s -0.0011 0.0006 0.0000 0.5079 0.0009 0.2362 -0.0125 0.5256 0.4270 -0.0138 3 FE 1s -0.0017 0.0000 -0.0001 0.1411 0.0006 -0.0237 0.0005 -0.0061 -0.1029 0.0035 4 FE 1s 0.0463 -0.0015 -0.0007 -1.4464 -0.0010 -0.6202 0.0322 -1.6984 -1.7361 0.0513 5 FE 1s -0.0091 0.0006 0.0002 0.3181 -0.0008 0.2102 -0.0102 0.5343 0.8476 -0.0243 6 FE 1s -0.0027 -0.0001 0.0000 0.0027 -0.0001 -0.0205 0.0009 -0.0348 -0.1025 0.0027 7 FE 2px 0.0000 -0.0007 -0.0026 -0.0003 0.0273 -0.0003 -0.0049 -0.0002 -0.0018 -0.0719 8 FE 2px -0.0001 -0.0051 -0.0191 -0.0020 0.2224 -0.0023 -0.0416 -0.0021 -0.0154 -0.6306 9 FE 2px -0.0001 0.0112 0.0076 0.0009 -0.0809 0.0003 -0.0026 0.0012 0.0094 0.3957 10 FE 2px 0.0001 -0.0181 0.0070 0.0029 -0.3291 0.0063 0.1362 0.0037 0.0211 0.8728 11 FE 2px 0.0002 -0.0555 -0.0560 0.0000 0.0814 -0.0006 -0.0110 -0.0005 0.0026 0.1061 12 FE 2pz 0.0008 0.0000 0.0000 -0.0312 -0.0001 0.0121 -0.0004 0.0152 0.0852 -0.0021 13 FE 2pz 0.0062 0.0003 -0.0001 -0.2545 -0.0007 0.0968 -0.0031 0.1242 0.7418 -0.0182 14 FE 2pz 0.0023 0.0001 0.0000 0.0369 -0.0001 -0.0694 0.0030 -0.0947 -0.4815 0.0121 15 FE 2pz -0.0223 -0.0003 0.0001 0.4693 0.0017 -0.1080 0.0027 -0.0488 -0.9653 0.0238 16 FE 2pz 0.0123 -0.0001 -0.0001 -0.0128 0.0009 0.0600 -0.0026 0.0734 0.2472 -0.0057 17 FE 3d0 1.2145 -0.0002 -0.0041 0.4481 0.0020 -0.6372 0.0228 -0.2947 0.2406 -0.0061 18 FE 3d0 0.3754 0.0005 -0.0014 -0.5379 -0.0024 0.9178 -0.0333 0.4649 -0.4375 0.0113 19 FE 3d0 0.0268 0.0004 -0.0002 -0.1902 -0.0009 0.2836 -0.0104 0.1223 0.0740 -0.0037 20 FE 3d1+ 0.0045 0.3385 1.2146 0.0007 -0.1614 -0.0058 -0.0900 -0.0027 0.0016 0.1002 21 FE 3d1+ 0.0012 0.0823 0.3256 -0.0017 0.1210 0.0113 0.1646 0.0054 -0.0031 -0.1822 22 FE 3d1+ -0.0001 -0.0616 -0.0763 0.0002 0.1548 -0.0029 -0.0569 -0.0009 0.0000 -0.0382 23 FE 3d2+ 0.0010 -1.2204 0.3169 -0.0007 -0.1908 0.0000 -0.0113 0.0006 -0.0095 -0.4018 24 FE 3d2+ -0.0001 -0.3277 0.0932 0.0012 0.1918 -0.0018 -0.0243 -0.0009 0.0143 0.6188 25 FE 3d2+ -0.0002 0.0932 0.0815 0.0015 -0.0395 0.0037 0.0752 0.0018 0.0061 0.2623 26 FE 4f0 -0.0018 -0.0001 -0.0002 0.0210 0.0001 -0.0227 0.0008 -0.0143 -0.0053 -0.0003 27 FE 4f1+ 0.0000 0.0005 0.0001 -0.0001 -0.0034 -0.0003 -0.0015 -0.0003 -0.0001 0.0006 28 FE 4f2+ -0.0001 -0.0011 -0.0002 0.0003 -0.0105 -0.0005 -0.0012 -0.0004 -0.0029 -0.0133 29 FE 4f3+ -0.0002 0.0000 0.0000 0.0025 -0.0005 -0.0015 0.0000 -0.0055 -0.0010 0.0018 30 H1 1s 0.0201 -0.0225 -0.0315 -0.0181 0.0065 0.1773 -0.3463 -0.1727 0.0909 0.0652 31 H1 1s 0.0065 -0.0423 -0.0450 0.1118 0.0406 0.1659 -0.4124 -0.0999 0.0695 0.0618 32 H2 1s 0.0396 0.0222 0.0312 -0.0307 -0.0081 0.3947 0.3230 -0.3467 0.1776 -0.0711 33 H2 1s 0.0127 0.0423 0.0449 0.2305 -0.0415 0.3802 0.3883 -0.1998 0.1338 -0.0677 34 O1 1s 0.0078 -0.0474 -0.0435 -0.1981 -0.1241 0.0133 -0.2239 -0.3501 0.2864 0.5670 35 O1 1s -0.0271 0.0745 0.0578 0.0823 0.0717 -0.1184 0.1499 -0.0347 0.0783 0.0487 36 O1 2px 0.0306 -0.0583 -0.0683 -0.3530 -0.1886 -0.2709 0.6680 0.2492 0.0410 0.1909 37 O1 2px 0.0377 -0.0609 -0.0699 -0.0256 0.0527 0.0784 -0.1537 -0.1130 -0.0882 -0.0991 38 O1 2px 0.0144 0.0043 0.0026 -0.1091 0.0204 0.0143 -0.0219 -0.0904 -0.0786 -0.1856 39 O23 1s 0.0155 0.0473 0.0434 -0.3962 0.1217 0.0522 0.2235 -0.7017 0.5316 -0.5835 40 O23 1s -0.0542 -0.0743 -0.0574 0.1630 -0.0690 -0.2576 -0.1360 -0.0690 0.1513 -0.0526 41 O23 2px -0.0285 -0.1220 0.0752 0.3587 0.9026 0.3185 0.4857 -0.2510 -0.0259 0.3678 42 O23 2px -0.0361 -0.1092 0.0699 0.0242 -0.5702 -0.0950 -0.2036 0.1133 0.0756 -0.3450 43 O23 2px -0.0145 0.0593 0.0808 0.1088 -0.2726 -0.0184 -0.0592 0.0901 0.0669 -0.3015 44 O23 2py -0.0528 0.0039 -0.1216 0.6239 -0.7376 0.5314 0.4418 -0.4334 -0.0616 0.0089 45 O23 2py -0.0652 -0.0066 -0.1202 0.0409 0.3911 -0.1501 -0.0485 0.1946 0.1488 0.0778 46 O23 2py -0.0251 -0.0289 -0.0431 0.1872 0.1803 -0.0268 0.0099 0.1544 0.1274 -0.0482 47 N1 1s -0.0007 -0.0139 -0.0166 0.0417 0.0268 0.0444 0.0004 0.1110 0.1649 -0.0483 48 N1 2px -0.0015 0.0356 0.0532 -0.0907 -0.0462 -0.0951 0.0110 -0.2193 -0.2689 0.1259 49 N1 2px 0.0088 0.0857 0.0840 -0.1065 -0.0527 -0.0181 0.0079 -0.0984 -0.1981 -0.2583 50 N1 2py -0.0025 0.0789 0.0761 -0.1573 -0.1050 -0.1653 0.0045 -0.3799 -0.4682 0.1066 51 N1 2py 0.0154 0.1105 0.1187 -0.1821 -0.0638 -0.0282 0.0718 -0.1688 -0.3295 0.1110 52 N1 2pz 0.0146 0.0596 0.0686 -0.1577 -0.0596 -0.0634 0.0075 -0.2787 -0.4466 0.1194 53 N1 2pz -0.0135 0.0937 0.0974 -0.1289 -0.1140 -0.2072 0.0512 -0.2724 -0.2808 -0.0229 54 N2 1s -0.0005 0.0138 0.0166 0.0211 -0.0266 0.0220 -0.0036 0.0559 0.0845 0.0421 55 N2 2px 0.0008 0.0860 0.0926 0.0917 -0.1134 0.0955 -0.0041 0.2212 0.2770 0.1348 56 N2 2px -0.0094 0.1386 0.1452 0.1050 -0.0809 0.0226 0.0622 0.0999 0.1890 -0.0493 57 N2 2pz 0.0078 -0.0594 -0.0688 -0.0795 0.0590 -0.0320 -0.0019 -0.1406 -0.2285 -0.1027 58 N2 2pz -0.0064 -0.0936 -0.0973 -0.0641 0.1133 -0.1073 -0.0374 -0.1378 -0.1381 0.0359 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0080 0.0057 0.0036 0.0035 0.0027 0.0026 0.0022 0.0022 0.0020 0.0019 1 FE 1s -0.0013 -0.0003 0.0071 -0.2270 0.3244 -0.0132 -0.0824 -0.0100 -0.5848 0.0112 2 FE 1s -0.0047 -0.0010 0.0268 -0.8639 1.3337 -0.0539 -0.3756 -0.0446 -2.5459 0.0500 3 FE 1s 0.0025 0.0004 -0.0136 0.4445 -1.0162 0.0399 0.4219 0.0465 2.3868 -0.0518 4 FE 1s 0.0092 0.0022 -0.0990 3.1466 -1.5054 0.0561 -0.2619 -0.0224 -1.6168 0.0455 5 FE 1s -0.0045 0.0001 0.0453 -1.4050 0.6416 -0.0218 -0.1278 -0.0069 0.5854 -0.0109 6 FE 1s 0.0004 0.0000 -0.0030 0.0867 -0.0037 0.0002 0.0355 0.0014 -0.0952 0.0013 7 FE 2px -0.0343 0.0558 0.0236 0.0008 0.0052 0.1275 0.0012 -0.0084 0.0000 0.0034 8 FE 2px -0.3065 0.5279 0.2379 0.0081 0.0566 1.4019 0.0138 -0.0824 0.0002 0.0337 9 FE 2px 0.2480 -0.4630 -0.2433 -0.0084 -0.0699 -1.7322 -0.0164 0.0984 -0.0010 -0.0631 10 FE 2px 0.4394 -0.5463 0.5344 0.0181 0.0289 0.5828 -0.0358 0.4968 0.0036 0.4315 11 FE 2px -0.2276 0.0198 -0.3645 -0.0123 0.0032 0.0721 0.0050 -0.0602 0.0010 0.0246 12 FE 2pz -0.0003 0.0000 0.0008 -0.0172 -0.1279 0.0048 0.0303 0.0020 -0.0646 0.0021 13 FE 2pz -0.0025 0.0003 0.0081 -0.1795 -1.3942 0.0522 0.3682 0.0245 -0.7769 0.0260 14 FE 2pz 0.0020 0.0000 -0.0093 0.2151 1.7409 -0.0649 -0.4958 -0.0322 1.0665 -0.0323 15 FE 2pz 0.0025 -0.0017 -0.0192 0.5944 -0.1863 0.0020 0.5457 0.0298 -1.3677 0.0129 16 FE 2pz -0.0005 0.0002 0.0094 -0.3299 -0.2878 0.0102 -0.1045 -0.0018 0.4326 -0.0034 17 FE 3d0 0.0028 -0.0006 -0.0005 0.0361 -0.1011 0.0042 0.0066 0.0011 0.0454 0.0000 18 FE 3d0 -0.0037 0.0016 0.0006 -0.0583 0.1771 -0.0077 -0.0227 -0.0034 -0.1639 0.0013 19 FE 3d0 -0.0027 -0.0009 0.0065 -0.1775 -0.0866 0.0087 -0.0421 0.0015 0.4621 0.0004 20 FE 3d1+ -0.7509 -0.0699 0.0023 0.0009 -0.0034 -0.1023 -0.0049 0.0706 0.0009 0.0308 21 FE 3d1+ 1.5110 -0.0466 0.2845 0.0065 0.0138 0.4145 0.0252 -0.3377 -0.0023 -0.1701 22 FE 3d1+ -0.0309 0.1250 -0.0836 -0.0011 -0.0165 -0.3407 0.0187 -0.2203 0.0053 -0.1507 23 FE 3d2+ 0.0112 -0.6641 -0.1027 -0.0022 0.0068 0.1782 -0.0025 0.0208 -0.0008 0.0138 24 FE 3d2+ -0.1610 1.4517 0.0674 0.0000 -0.0207 -0.5536 -0.0005 0.0341 0.0022 0.0024 25 FE 3d2+ 0.2925 -0.0697 0.0001 0.0008 0.0135 0.3446 -0.0121 0.1134 -0.0036 0.0845 26 FE 4f0 0.0012 -0.0021 -0.0002 -0.0215 0.2887 -0.0143 1.3457 0.0983 0.1119 0.0012 27 FE 4f1+ -0.0274 -0.0126 0.0254 0.0019 0.0029 0.0406 0.0909 -1.2655 0.0137 0.4543 28 FE 4f2+ 0.0006 0.0238 -0.0147 0.0017 0.0081 -0.0790 -0.0212 0.3396 0.0149 1.3046 29 FE 4f3+ 0.0013 -0.0028 -0.0016 0.0041 0.0303 -0.0143 0.1998 0.0045 -0.2408 -0.0436 30 H1 1s -0.0259 -0.1213 0.0322 0.0851 -0.0753 -0.1958 0.0447 -0.2059 0.1646 -0.0959 31 H1 1s -0.0304 -0.0883 -0.0158 -0.0438 0.0542 -0.1843 0.1116 -0.2875 -0.0665 -0.0829 32 H2 1s 0.0263 0.1211 -0.0402 0.1671 -0.1252 0.2030 0.0446 0.2171 0.3193 0.0912 33 H2 1s 0.0305 0.0871 0.0195 -0.0865 0.1348 0.1754 0.1567 0.3028 -0.1452 0.0804 34 O1 1s -0.1195 -0.1247 0.3177 -0.0888 0.4697 0.6537 0.0103 -0.0874 -0.1914 -0.1084 35 O1 1s 0.0451 -0.1008 0.2768 -0.1236 0.4472 0.6578 0.1186 -0.2099 -0.2885 -0.2579 36 O1 2px -0.1946 -0.0221 0.0747 -0.0253 0.0949 0.0104 0.0297 -0.1437 0.0121 -0.0712 37 O1 2px -0.0659 0.2260 -0.1709 0.0477 -0.1278 0.0019 -0.1880 0.5307 -0.0410 0.2641 38 O1 2px 0.0274 0.1198 0.1130 0.1359 -0.2780 -0.1069 -0.0501 0.1193 0.1423 -0.0318 39 O23 1s 0.1236 0.1230 -0.3104 -0.2027 0.8631 -0.7099 -0.0091 0.0827 -0.3720 0.0978 40 O23 1s -0.0409 0.0975 -0.2674 -0.2672 0.8237 -0.7166 0.1744 0.2255 -0.5616 0.2396 41 O23 2px -0.2058 -0.4129 0.0089 0.0281 -0.0896 0.1493 -0.0145 -0.0380 -0.0101 -0.0115 42 O23 2px 0.1975 0.8211 -0.0394 -0.0544 0.1188 -0.3358 0.1345 0.1509 0.0355 0.0518 43 O23 2px 0.3049 0.3534 0.2453 -0.1235 0.2679 -0.0678 0.0402 0.0203 -0.1484 -0.1564 44 O23 2py -0.1040 0.2136 0.0784 0.0502 -0.1684 -0.0594 -0.0201 -0.1484 -0.0170 -0.0692 45 O23 2py -0.1895 -0.2163 -0.1703 -0.0960 0.2376 0.1700 0.2127 0.5629 0.0596 0.2527 46 O23 2py -0.1457 -0.0655 0.0033 -0.2284 0.4700 -0.1196 0.0647 0.1262 -0.2492 0.0556 47 N1 1s -0.0330 0.0009 0.1916 0.2602 0.0654 -0.0408 -0.0194 0.0125 -0.0188 0.0044 48 N1 2px 0.1404 0.0246 -0.3169 -0.3978 -0.0959 0.1216 0.0108 -0.0264 -0.0122 0.0095 49 N1 2px 0.1677 -0.1368 0.5764 0.8625 0.0100 -0.1285 0.0161 -0.0222 -0.3608 0.0060 50 N1 2py 0.1353 -0.1021 -0.5364 -0.6882 -0.1676 0.1724 0.0193 -0.0443 -0.0214 -0.0169 51 N1 2py 0.4534 -0.3261 0.9159 1.4899 0.0262 0.0191 0.0211 0.1213 -0.6238 0.0524 52 N1 2pz 0.1473 -0.0370 -0.4286 -0.5925 -0.1592 0.1290 0.0431 -0.0555 -0.0757 -0.0115 53 N1 2pz 0.3103 -0.2709 0.7640 1.3192 0.2181 0.0077 0.0243 0.0453 -0.7789 0.0729 54 N2 1s 0.0322 -0.0003 -0.2027 0.1208 0.0346 0.0368 -0.0066 -0.0154 -0.0089 -0.0055 55 N2 2px 0.1846 -0.0742 -0.6577 0.3678 0.1069 0.1979 -0.0032 -0.0536 0.0130 -0.0151 56 N2 2px 0.4743 -0.3525 1.1595 -0.8082 -0.0147 -0.0462 -0.0253 0.0947 0.3594 0.0287 57 N2 2pz -0.1457 0.0351 0.4543 -0.2757 -0.0857 -0.1191 0.0138 0.0593 -0.0387 0.0155 58 N2 2pz -0.3067 0.2715 -0.8230 0.6219 0.1051 -0.0237 0.0191 -0.0523 -0.3896 -0.0639 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0011 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1364 0.0023 -0.4053 0.0003 -0.0052 -0.2779 0.0028 -0.1372 -0.0013 0.1103 2 FE 1s -0.6180 0.0103 -1.8967 0.0013 -0.0280 -1.5323 0.0151 -0.7356 -0.0073 0.6662 3 FE 1s 0.6599 -0.0107 1.9844 -0.0011 0.0402 2.1810 -0.0198 0.7609 0.0098 -1.0403 4 FE 1s -0.2346 0.0158 -0.4587 0.0116 -0.1079 -6.9125 0.0743 -3.8451 -0.0465 5.4864 5 FE 1s -0.0429 -0.0058 0.2362 -0.0068 0.0234 1.9231 -0.0315 2.4191 0.0209 -2.0788 6 FE 1s -0.0186 0.0002 -0.0280 0.0004 0.0030 0.1624 -0.0003 -0.0335 -0.0001 -0.0099 7 FE 2px 0.0008 0.0496 0.0000 0.0040 0.0009 0.0000 0.0005 0.0000 -0.0061 0.0000 8 FE 2px 0.0102 0.6843 -0.0008 0.1318 0.0927 -0.0004 0.0606 0.0006 -0.1462 -0.0009 9 FE 2px -0.0119 -0.9830 0.0011 -0.2400 -0.2149 0.0016 -0.0528 -0.0016 0.2979 0.0020 10 FE 2px 0.0197 0.6180 -0.0043 2.1158 1.4726 -0.0221 -0.7468 0.0052 -0.0525 -0.0015 11 FE 2px -0.0014 0.1024 0.0004 -0.1406 0.1282 -0.0006 0.1450 0.0038 0.0666 -0.0042 12 FE 2pz -0.0086 0.0002 0.0163 0.0001 0.0000 -0.0013 0.0001 -0.0066 -0.0001 0.0004 13 FE 2pz -0.1256 0.0020 0.2266 0.0012 0.0028 0.0738 -0.0002 0.1038 -0.0003 0.1035 14 FE 2pz 0.1431 -0.0027 -0.3623 -0.0022 -0.0059 -0.1839 0.0004 -0.0900 0.0006 -0.1614 15 FE 2pz -0.0717 0.0005 -0.1165 0.0011 0.0438 2.2143 -0.0129 -0.3582 0.0066 -1.2392 16 FE 2pz 0.1606 0.0019 -0.0148 0.0021 -0.0260 -1.7798 0.0124 -0.7447 -0.0042 0.4451 17 FE 3d0 -0.0007 -0.0005 -0.1598 -0.0010 0.0028 0.1507 -0.0003 -0.0828 -0.0003 -0.0331 18 FE 3d0 0.0116 0.0017 0.5387 0.0024 -0.0096 -0.5459 0.0009 0.2806 0.0006 0.1767 19 FE 3d0 -0.2321 -0.0035 -0.7686 -0.0053 0.0146 1.3142 -0.0053 0.4757 -0.0004 -0.2382 20 FE 3d1+ 0.0008 0.0295 -0.0004 0.3292 0.0317 -0.0002 -0.0261 -0.0001 0.0719 0.0004 21 FE 3d1+ -0.0059 0.0392 0.0025 -1.5389 -0.3080 0.0038 0.3000 0.0012 -0.5183 -0.0031 22 FE 3d1+ -0.0168 0.5718 -0.0011 0.7406 -0.9289 0.0174 0.8967 -0.0070 1.1229 0.0119 23 FE 3d2+ 0.0019 -0.1034 0.0005 -0.0797 0.0161 -0.0003 0.1491 0.0008 -0.0390 -0.0002 24 FE 3d2+ -0.0035 0.2429 -0.0019 0.5556 0.0408 -0.0010 -0.6848 -0.0027 0.2646 0.0007 25 FE 3d2+ 0.0072 -0.7014 0.0012 -0.3571 0.8749 -0.0097 1.7097 0.0065 -0.5369 0.0058 26 FE 4f0 -0.2042 -0.0053 0.0105 0.0009 0.0000 -0.1593 0.0016 0.0416 -0.0016 0.0249 27 FE 4f1+ 0.0111 -0.3322 -0.0002 0.2131 0.1143 -0.0019 -0.1179 -0.0011 0.0241 0.0008 28 FE 4f2+ 0.0435 0.2362 0.0020 -0.2841 -0.1910 0.0060 0.0164 -0.0015 0.0140 -0.0003 29 FE 4f3+ 1.3626 0.0104 -0.0748 -0.0008 -0.0025 -0.0548 0.0002 0.1092 0.0020 -0.0254 30 H1 1s 0.0080 0.6715 -0.5956 -0.4593 0.5131 0.0854 -0.1389 0.1671 -0.0438 0.1482 31 H1 1s -0.0119 0.4269 -0.0139 0.0763 -1.2667 0.5462 0.7520 -0.4525 -1.0230 -1.5389 32 H2 1s 0.0492 -0.6743 -1.1941 0.4552 -0.5081 0.1968 0.1357 0.3354 0.0433 0.2911 33 H2 1s 0.0054 -0.4289 -0.0274 -0.0772 1.2998 1.0177 -0.7698 -0.9244 1.0463 -3.0448 34 O1 1s 0.0511 -0.2781 0.3529 -0.8595 -0.3956 0.4165 0.1361 -0.1847 0.6554 0.4439 35 O1 1s 0.1237 -0.4187 0.5776 -1.4473 -0.8347 0.7764 0.1612 -0.3802 1.5663 0.9204 36 O1 2px 0.0174 0.2711 -0.1401 -0.2120 -0.2983 0.1292 0.1852 -0.2090 -0.2681 -0.2417 37 O1 2px -0.0867 -0.8678 0.4806 1.0701 0.8728 -0.7269 -0.7222 0.6495 0.8742 0.9295 38 O1 2px 0.0603 -0.2144 -0.0187 0.2936 -0.3146 -0.9082 -0.5258 -0.7975 0.4279 1.0082 39 O23 1s 0.0973 0.2794 0.7019 0.8639 0.4208 0.8196 -0.1321 -0.3536 -0.6652 0.8737 40 O23 1s 0.2591 0.4202 1.1480 1.4559 0.8844 1.5251 -0.1528 -0.7237 -1.5864 1.8063 41 O23 2px -0.0239 0.1700 0.1408 -0.0684 -0.3005 -0.1197 -0.3140 0.2084 -0.3010 0.2383 42 O23 2px 0.1102 -0.5060 -0.4840 0.3449 0.6813 0.7016 0.7802 -0.6499 0.9157 -0.9187 43 O23 2px -0.0608 -0.5859 0.0193 -0.3269 -0.6830 0.9193 0.0770 0.7817 -0.0610 -0.9927 44 O23 2py -0.0449 0.2157 0.2438 -0.2049 -0.1815 -0.2107 0.3964 0.3647 -0.1384 0.4145 45 O23 2py 0.2043 -0.7151 -0.8388 1.0355 0.6712 1.2182 -1.2971 -1.1340 0.4930 -1.5979 46 O23 2py -0.0978 0.0871 0.0311 0.5213 0.0781 1.5716 -0.6964 1.3686 0.5621 -1.7371 47 N1 1s -0.0084 -0.0597 0.0289 -0.0304 -0.0003 0.0143 0.0216 0.0623 -0.0113 -0.1011 48 N1 2px -0.0065 0.1399 -0.0712 0.1178 0.2949 -0.2184 0.2232 0.1624 -0.7217 -0.1409 49 N1 2px -0.1049 -0.0462 -0.1077 -0.3701 0.0913 -0.0528 -0.4359 -0.0564 -0.9009 0.0028 50 N1 2py -0.0129 0.1443 -0.1224 0.0330 -0.2890 -0.3687 -0.4596 0.2677 0.3181 -0.2249 51 N1 2py -0.1878 -0.1470 -0.1876 0.2266 0.2746 -0.0896 0.3020 -0.1044 0.0340 0.0278 52 N1 2pz -0.0154 0.1689 -0.0759 0.0245 -0.1067 0.5181 0.3252 -0.2940 0.3547 0.2515 53 N1 2pz -0.0421 -0.0575 0.3478 -0.0382 0.2028 -0.0031 0.0677 -0.4082 -0.1466 0.4510 54 N2 1s -0.0054 0.0593 0.0143 0.0303 0.0000 0.0070 -0.0232 0.0306 0.0128 -0.0503 55 N2 2px 0.0045 0.1933 0.0706 0.0868 -0.0927 0.2146 -0.2839 -0.1598 -0.0891 0.1356 56 N2 2px 0.1125 -0.1530 0.1083 0.0130 0.2877 0.0431 0.0418 0.0609 -0.4196 -0.0112 57 N2 2pz -0.0045 -0.1682 -0.0377 -0.0238 0.1188 0.2527 -0.3226 -0.1490 -0.3581 0.1287 58 N2 2pz -0.0271 0.0595 0.1740 0.0399 -0.2001 0.0022 -0.0630 -0.2096 0.1418 0.2322 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0009 -0.0005 -0.2027 0.0021 -0.0830 0.0145 -0.0002 -0.0001 0.0289 0.0002 2 FE 1s -0.0054 -0.0030 -1.3138 0.0139 -0.5952 -0.1253 0.0004 0.0000 -0.0705 -0.0019 3 FE 1s 0.0083 0.0042 2.2854 -0.0244 0.9913 0.1448 -0.0002 -0.0002 0.1124 0.0039 4 FE 1s -0.0296 -0.0385 -2.7567 0.0200 0.1348 0.7348 -0.0050 0.0058 0.8582 -0.0067 5 FE 1s 0.0122 0.0166 -0.3411 0.0084 0.1291 2.0438 -0.0121 0.0017 1.8609 0.0161 6 FE 1s -0.0007 0.0003 0.0335 -0.0003 -0.1059 -0.9297 0.0062 0.0002 -0.5906 -0.0047 7 FE 2px -0.0049 -0.0048 -0.0002 -0.0169 -0.0001 -0.0004 0.0026 -0.0732 0.0000 0.0593 8 FE 2px 0.1774 -0.1518 0.0019 0.1360 0.0003 0.0003 0.0127 0.0220 -0.0001 0.0093 9 FE 2px -0.3136 0.3606 -0.0034 -0.2965 -0.0004 -0.0010 -0.0205 -0.1151 0.0003 0.0598 10 FE 2px 0.3854 -1.2844 -0.0013 0.4159 -0.0025 0.0058 0.4447 0.4676 -0.0058 0.4163 11 FE 2px 0.5531 -1.0698 -0.0088 -0.7616 -0.0035 -0.0052 -0.8179 0.2045 0.0026 -0.3421 12 FE 2pz 0.0000 0.0000 -0.0062 0.0000 0.0043 0.1301 -0.0009 -0.0001 0.1266 0.0011 13 FE 2pz -0.0003 -0.0007 0.2149 -0.0024 0.0397 -0.1010 0.0004 0.0000 0.0125 0.0003 14 FE 2pz 0.0002 0.0015 -0.6495 0.0074 -0.1726 0.3467 -0.0021 -0.0002 0.1129 0.0002 15 FE 2pz 0.0076 0.0040 3.1067 -0.0325 0.2419 -2.0165 0.0141 0.0008 -1.1016 -0.0028 16 FE 2pz -0.0009 -0.0073 0.6198 -0.0085 0.9780 2.5937 -0.0178 -0.0049 1.0670 0.0146 17 FE 3d0 0.0004 0.0001 -0.0400 0.0005 -0.1179 0.0179 -0.0001 0.0000 0.0150 0.0001 18 FE 3d0 -0.0012 -0.0016 0.2264 -0.0033 0.6562 -0.1187 0.0006 0.0003 -0.0596 -0.0004 19 FE 3d0 0.0013 0.0140 -2.1323 0.0305 -4.7488 1.2030 -0.0093 -0.0072 -0.0414 0.0047 20 FE 3d1+ -0.0988 0.0726 0.0003 0.0336 0.0001 -0.0002 -0.0399 0.0120 0.0001 0.0058 21 FE 3d1+ 0.4657 -0.2721 0.0003 -0.0809 0.0003 0.0008 0.2146 -0.1005 -0.0002 -0.0640 22 FE 3d1+ 0.0430 2.4225 0.0075 0.4717 0.0056 0.0022 -0.0294 0.6370 -0.0038 0.1233 23 FE 3d2+ -0.0230 0.1484 0.0015 0.1108 0.0008 -0.0001 0.0130 -0.0385 0.0001 0.0014 24 FE 3d2+ -0.0235 -0.6751 -0.0079 -0.6071 -0.0034 0.0006 -0.0834 0.2005 -0.0008 0.0448 25 FE 3d2+ 0.7258 2.2120 0.0368 3.5084 0.0114 0.0046 0.3673 0.0879 0.0044 -1.2640 26 FE 4f0 -0.0008 -0.0005 -0.1338 0.0017 0.0061 0.0259 -0.0003 -0.0014 0.0086 -0.0004 27 FE 4f1+ -0.0212 -0.0180 0.0006 0.0239 -0.0003 0.0007 0.0251 0.0201 0.0003 -0.0001 28 FE 4f2+ -0.0006 0.0788 0.0002 -0.0196 -0.0003 0.0005 0.0178 0.0188 -0.0002 0.0126 29 FE 4f3+ 0.0004 0.0014 -0.1550 0.0024 -0.0514 0.0104 -0.0001 0.0003 -0.0046 -0.0002 30 H1 1s 0.0044 0.1111 0.2802 0.3598 0.3323 0.0044 0.3620 -0.1752 0.1267 0.3656 31 H1 1s 0.5498 -0.5621 0.3093 -0.2531 -0.0068 -0.6636 -1.5293 0.7135 -0.7044 -2.0856 32 H2 1s -0.0042 -0.1138 0.5517 -0.3701 0.6620 0.0036 -0.3610 0.1776 0.2584 -0.3636 33 H2 1s -0.5345 0.5775 0.6143 0.2483 -0.0132 -1.3064 1.5403 -0.7207 -1.4381 2.0788 34 O1 1s -0.1163 0.5738 0.8151 -0.6671 -0.1490 0.1092 0.0273 -0.0093 -0.0078 0.2446 35 O1 1s -0.3797 1.4206 1.8845 -1.5324 -0.0650 0.2443 0.2796 -0.1118 0.0741 0.9976 36 O1 2px 0.1313 -0.0055 0.2527 0.0933 0.1169 -0.0522 0.0376 -0.0041 -0.0092 -0.0161 37 O1 2px -0.4993 -0.1434 -1.4255 -0.3376 -0.6936 0.3490 -0.0589 0.0037 0.1198 0.2283 38 O1 2px -0.5219 0.4476 -0.2762 -0.1709 -0.3743 1.0051 1.8500 -0.6835 0.7151 2.4979 39 O23 1s 0.1156 -0.5783 1.6455 0.6390 -0.2980 0.2197 -0.0288 0.0081 -0.0116 -0.2409 40 O23 1s 0.3783 -1.4327 3.8074 1.4668 -0.1300 0.4891 -0.2828 0.1105 0.1635 -0.9881 41 O23 2px -0.2997 -0.0883 -0.2478 0.2252 -0.1160 0.0522 -0.0322 -0.0189 0.0096 -0.0326 42 O23 2px 0.8126 0.4407 1.4107 -0.5760 0.6907 -0.3477 0.1957 0.1348 -0.1229 0.1884 43 O23 2px -1.4708 2.6999 0.3057 2.8145 0.3839 -0.9905 1.1864 -0.7698 -0.7299 0.8578 44 O23 2py 0.3211 0.0438 -0.4340 -0.0135 -0.2011 0.0911 0.0604 0.0060 0.0156 -0.0005 45 O23 2py -1.0297 -0.4179 2.4544 -0.1096 1.1946 -0.6059 -0.1713 -0.0728 -0.2080 0.1580 46 O23 2py 0.2611 -1.0205 0.4499 -1.8296 0.6427 -1.7187 1.4734 -0.3465 -1.2745 2.3768 47 N1 1s -0.0061 0.0101 -0.0441 -0.0721 0.0786 1.0649 0.6415 -0.7469 -1.0766 -0.7064 48 N1 2px -0.5539 0.5378 0.2509 -0.8166 -0.1872 0.0762 0.3909 0.6310 -0.0187 -0.1776 49 N1 2px -0.7315 -0.6702 -0.1659 -1.3003 -0.7199 -0.0809 -0.5264 -1.0702 -0.1235 0.4121 50 N1 2py 0.6131 -0.0033 0.4502 0.1608 -0.3245 0.1130 -0.4313 -0.7066 -0.0217 0.0135 51 N1 2py 0.8771 0.8520 -0.2536 1.2513 -1.2371 -0.1121 0.8888 0.9943 -0.2306 -0.2494 52 N1 2pz -0.3792 -0.3550 -0.5307 0.1602 0.6139 0.2233 0.4263 0.2614 -0.4742 -0.1113 53 N1 2pz -0.4425 -0.6494 -0.0810 0.1931 1.6192 -1.3475 -0.4265 -0.5501 0.4406 0.1865 54 N2 1s 0.0070 -0.0093 -0.0215 0.0724 0.0390 0.5282 -0.6581 0.7300 -0.5484 0.6971 55 N2 2px 0.2515 0.2628 -0.2620 -0.2635 0.1873 -0.0718 -0.1767 -0.2952 0.0186 -0.0752 56 N2 2px 0.3946 0.3996 0.1567 0.4257 0.7191 0.0758 0.5054 0.3275 0.1241 -0.0120 57 N2 2pz 0.3766 0.3518 -0.2685 -0.1547 0.3075 0.1041 -0.4317 -0.2688 -0.2341 0.1114 58 N2 2pz 0.4394 0.6399 -0.0440 -0.1980 0.8118 -0.6654 0.4441 0.5665 0.2141 -0.1977 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0364 0.0003 -0.0752 0.0000 -0.0049 -0.0003 2.4270 -0.0936 2 FE 1s 0.1259 -0.0003 0.0268 -0.0001 -0.0598 -0.0001 2.4870 -0.1063 3 FE 1s -0.3202 0.0010 -0.1437 0.0002 0.1034 -0.0001 -1.5542 0.0865 4 FE 1s 2.2627 -0.0104 2.0116 0.0002 -0.2087 0.0023 1.3414 -0.2266 5 FE 1s -0.8679 0.0012 0.8069 0.0002 -0.4804 -0.0027 -0.5183 -1.9090 6 FE 1s 0.1774 0.0004 -0.3023 -0.0005 0.1709 0.0032 0.1090 1.9292 7 FE 2px 0.0000 0.1056 0.0003 1.7288 0.0005 0.3276 0.0000 -0.0001 8 FE 2px 0.0000 0.0208 0.0001 1.1775 0.0004 0.2359 0.0000 -0.0001 9 FE 2px 0.0002 0.0982 0.0003 -0.6812 -0.0003 -0.1535 0.0000 0.0001 10 FE 2px -0.0011 -0.5911 -0.0033 0.0013 0.0001 1.4406 0.0000 -0.0024 11 FE 2px 0.0023 -0.2392 0.0034 0.7817 0.0005 -3.7408 0.0001 0.0069 12 FE 2pz -0.0043 0.0001 0.0579 -0.0005 1.7577 0.0002 -0.0156 0.0029 13 FE 2pz -0.0287 0.0001 0.0174 -0.0004 1.2229 0.0001 -0.0315 -0.0002 14 FE 2pz 0.0911 -0.0001 0.0283 0.0002 -0.7538 0.0000 0.0705 0.0045 15 FE 2pz -0.8165 0.0016 -0.5683 0.0002 0.6143 -0.0016 -0.3156 -0.1828 16 FE 2pz -2.1254 0.0067 -1.1668 0.0005 -0.3207 -0.0031 -0.1697 0.2006 17 FE 3d0 0.0045 0.0000 0.0094 0.0000 0.0018 0.0000 -0.0009 0.0001 18 FE 3d0 0.0204 0.0001 -0.1179 0.0001 0.0353 -0.0001 -0.0228 0.0141 19 FE 3d0 -1.5915 -0.0024 2.1942 -0.0010 -0.3512 0.0004 0.2450 -0.3343 20 FE 3d1+ 0.0000 -0.0026 -0.0001 -0.0043 0.0000 -0.0082 0.0000 0.0000 21 FE 3d1+ -0.0003 0.0379 0.0005 0.0496 0.0001 0.0252 0.0001 0.0000 22 FE 3d1+ 0.0004 0.1496 0.0004 -0.1172 -0.0001 0.4224 0.0000 -0.0009 23 FE 3d2+ 0.0000 -0.0024 0.0001 0.0006 0.0000 -0.0009 0.0000 0.0000 24 FE 3d2+ 0.0002 0.0304 -0.0002 -0.0263 -0.0001 0.0152 0.0000 0.0000 25 FE 3d2+ -0.0044 -1.0387 -0.0014 0.4358 0.0007 -1.0176 0.0001 0.0018 26 FE 4f0 0.0006 0.0007 0.0010 -0.0001 -0.0035 0.0002 0.0085 0.0033 27 FE 4f1+ -0.0005 0.0047 0.0004 -0.0045 0.0000 0.0024 0.0000 0.0000 28 FE 4f2+ 0.0010 0.0031 -0.0002 0.0019 0.0001 -0.0067 0.0000 0.0000 29 FE 4f3+ -0.0119 -0.0007 -0.0016 0.0004 -0.0047 -0.0006 0.0064 0.0027 30 H1 1s 0.1419 -0.1449 0.2038 0.0179 -0.0172 0.0329 -0.0037 -0.0020 31 H1 1s -0.6886 0.6945 -1.4088 0.2874 0.1730 -0.8522 -0.1395 0.0734 32 H2 1s 0.2810 0.1427 0.4085 -0.0178 -0.0343 -0.0321 -0.0074 -0.0037 33 H2 1s -1.3631 -0.6811 -2.8262 -0.2869 0.3449 0.8468 -0.2793 0.1418 34 O1 1s -0.1742 0.1896 0.1451 -0.0710 0.0015 0.1375 -0.0496 0.0299 35 O1 1s -0.3214 0.4947 0.5364 -0.2972 0.0354 0.5012 -0.1404 0.0642 36 O1 2px -0.0205 0.0081 -0.0158 0.0336 -0.0033 -0.0045 -0.0155 -0.0056 37 O1 2px 0.1744 -0.1226 0.2445 -0.1255 -0.0698 0.1037 0.1544 0.0230 38 O1 2px 0.3390 -0.3860 1.5554 -0.7117 -0.2411 2.7575 0.1798 -0.2931 39 O23 1s -0.3510 -0.1902 0.2879 0.0710 0.0033 -0.1377 -0.0992 0.0605 40 O23 1s -0.6528 -0.4980 1.0682 0.2974 0.0720 -0.5006 -0.2807 0.1312 41 O23 2px 0.0204 -0.0144 0.0157 0.0092 0.0033 0.0397 0.0155 0.0056 42 O23 2px -0.1733 0.0384 -0.2445 -0.0176 0.0698 -0.2445 -0.1544 -0.0228 43 O23 2px -0.3354 -0.9514 -1.5663 -0.6268 0.2399 2.8546 -0.1801 0.2825 44 O23 2py 0.0354 0.0176 0.0277 0.0334 0.0057 -0.0279 0.0268 0.0099 45 O23 2py -0.3011 -0.1615 -0.4261 -0.1339 0.1206 0.2593 -0.2676 -0.0408 46 O23 2py -0.5734 0.1190 -2.7029 -0.4595 0.4157 1.5319 -0.3117 0.4957 47 N1 1s 0.6332 -0.0880 0.0576 0.0137 -0.0369 -0.1517 0.0204 0.1595 48 N1 2px 0.2507 -0.9063 -0.1145 0.1162 0.0135 -0.1683 0.0053 0.0456 49 N1 2px -0.5872 2.2342 0.4709 -0.5226 -0.0056 1.1795 0.0649 -0.2811 50 N1 2py 0.4377 0.1158 -0.1950 -0.0331 0.0228 0.0521 0.0091 0.0780 51 N1 2py -1.0243 -0.4861 0.8073 0.1594 -0.0080 -0.0348 0.1127 -0.4825 52 N1 2pz -0.7414 0.4257 0.3178 0.0201 0.0092 -0.1189 0.0071 0.0375 53 N1 2pz 2.6571 -0.8985 -1.2095 -0.0947 0.1646 0.6909 0.0537 -0.1808 54 N2 1s 0.3193 0.0864 0.0287 -0.0139 -0.0186 0.1530 0.0102 0.0795 55 N2 2px -0.2527 -0.3534 0.1117 0.0295 -0.0133 -0.0397 -0.0053 -0.0450 56 N2 2px 0.5895 0.6982 -0.4647 -0.1231 0.0050 0.5617 -0.0650 0.2775 57 N2 2pz -0.3714 -0.4262 0.1568 -0.0204 0.0045 0.1187 0.0035 0.0187 58 N2 2pz 1.3302 0.8973 -0.5992 0.0956 0.0825 -0.6897 0.0270 -0.0889 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9913 1.9892 1.9851 1.9787 1.9778 1.9735 1.0072 0.9869 0.0200 0.0176 1 FE 2py 0.0580 -0.1139 -0.0920 0.0123 -0.0034 0.0213 0.0009 0.0024 -0.0274 0.0050 2 FE 2py 0.3801 -0.7532 -0.6162 0.0837 -0.0233 0.1465 0.0067 0.0171 -0.2233 0.0422 3 FE 2py 0.2094 -0.3725 -0.3513 0.0264 -0.0078 0.0600 -0.0104 -0.0066 0.0810 0.0021 4 FE 2py 0.0676 -0.0504 0.1136 -0.0194 0.0056 -0.0538 0.0163 -0.0070 0.3326 -0.1366 5 FE 2py 0.0344 -0.1514 0.2595 0.0562 -0.0133 0.0145 0.0526 0.0469 -0.0813 0.0091 6 FE 3d2- -0.0145 -0.0341 0.0375 -0.0649 0.0150 0.0613 -1.2152 0.3700 -0.1848 -0.0129 7 FE 3d2- -0.0076 -0.0391 0.0496 -0.0489 0.0115 0.0344 -0.3174 0.1038 0.1889 -0.0214 8 FE 3d2- 0.0156 -0.1105 0.1900 0.0366 -0.0094 0.0617 0.0913 0.0687 -0.0415 0.0730 9 FE 3d1- -0.0344 -0.0468 0.0594 0.0591 -0.0150 0.1178 -0.3927 -1.2101 0.1578 0.0854 10 FE 3d1- -0.0231 -0.0599 0.0814 0.0493 -0.0122 0.0633 -0.0950 -0.3165 -0.1197 -0.1585 11 FE 3d1- 0.0222 -0.0973 0.1691 0.0482 -0.0118 0.0401 0.0597 0.0692 -0.1562 0.0563 12 FE 4f3- -0.0002 0.0002 0.0008 -0.0008 -0.0035 0.0000 0.0001 0.0001 -0.0006 0.0001 13 FE 4f2- 0.0019 -0.0001 0.0010 0.0034 -0.0009 -0.0028 -0.0011 -0.0003 -0.0106 -0.0015 14 FE 4f1- 0.0005 0.0019 0.0017 -0.0009 0.0002 -0.0036 -0.0004 0.0001 0.0031 0.0012 15 H2 1s -0.1162 -0.1154 0.0203 -0.0026 0.0032 -0.3418 -0.0346 -0.0472 0.0156 -0.5862 16 H2 1s -0.0266 0.0695 -0.1515 -0.0177 0.0053 -0.1566 -0.0697 -0.0683 0.0757 -0.6981 17 O1 2py 0.0340 -0.0234 0.0194 -0.5390 -0.2375 0.0278 0.0474 -0.0622 -0.6651 -0.1208 18 O1 2py 0.0245 -0.0122 0.0003 -0.4520 -0.2015 0.0260 0.0407 -0.0609 0.3984 0.0920 19 O1 2py -0.0171 0.0892 -0.1578 -0.1213 -0.0591 -0.0101 -0.0384 -0.0442 0.1900 0.0365 20 O23 1s 0.5594 0.2829 0.0516 0.0468 -0.0099 -0.0666 -0.0811 -0.0694 -0.2122 -0.3855 21 O23 1s -0.6808 -0.2540 -0.1909 -0.1303 0.0292 0.1370 0.1267 0.0941 0.1236 0.2517 22 O23 2px -0.0414 0.0691 -0.0411 0.2498 -0.6987 0.3165 0.0047 0.1046 0.7386 -0.4636 23 O23 2px -0.0517 0.0601 -0.0549 0.2030 -0.5884 0.2577 0.0141 0.1059 -0.3879 0.0524 24 O23 2px 0.0043 -0.0054 0.0272 0.0392 -0.1625 0.0510 0.0302 0.0366 -0.1797 -0.0128 25 O23 2py -0.0056 0.0701 -0.0363 -0.1441 0.3968 0.6209 0.1027 0.0572 -0.0421 -1.0424 26 O23 2py -0.0418 0.0774 -0.0978 -0.1289 0.3368 0.5126 0.1056 0.0619 0.1171 0.2725 27 O23 2py -0.0274 0.1685 -0.2695 -0.0539 0.1002 0.0728 -0.0244 -0.0246 0.0626 0.0508 28 N1 1s 0.0223 -0.0976 0.1632 0.0264 -0.0064 0.0260 0.0214 0.0237 -0.0463 -0.0048 29 N1 2px -0.0577 0.2434 -0.4187 -0.0677 0.0115 -0.0642 -0.0720 -0.0630 0.1045 0.0040 30 N1 2px -0.0561 0.2528 -0.4328 -0.0583 0.0170 -0.0748 -0.1037 -0.1023 0.0642 -0.0674 31 N1 2py -0.0974 0.4158 -0.7146 -0.1090 0.0291 -0.1114 -0.1157 -0.1181 0.1671 -0.0013 32 N1 2py -0.1326 0.5087 -0.8817 -0.1297 0.0296 -0.1238 -0.1995 -0.1892 0.1270 -0.0825 33 N1 2pz -0.0829 0.3467 -0.5958 -0.0807 0.0195 -0.0918 -0.0940 -0.1000 0.1029 -0.0055 34 N1 2pz -0.0906 0.3779 -0.6521 -0.1217 0.0294 -0.0974 -0.1527 -0.1436 0.1981 -0.0689 35 N2 2py 0.0012 -0.0027 0.0052 0.0022 -0.0033 -0.0002 0.0045 -0.0045 -0.0068 -0.0041 36 N2 2py -0.0179 0.0358 -0.0665 -0.0133 0.0046 0.0029 -0.0101 -0.0061 0.0077 0.0172 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0128 0.0099 0.0080 0.0057 0.0036 0.0026 0.0022 0.0019 0.0019 0.0015 1 FE 2py -0.0003 -0.0716 -0.0351 -0.0556 0.0233 -0.1276 0.0055 0.0030 -0.0011 0.0495 2 FE 2py -0.0025 -0.6279 -0.3144 -0.5262 0.2357 -1.4053 0.0486 0.0291 -0.0126 0.6845 3 FE 2py 0.0014 0.3939 0.2541 0.4619 -0.2410 1.7366 -0.0576 -0.0572 0.0148 -0.9831 4 FE 2py 0.0038 0.8734 0.4460 0.5429 0.5368 -0.5757 -0.5033 0.4260 -0.0122 0.6131 5 FE 2py -0.0001 0.1088 -0.2250 -0.0245 -0.3650 -0.0717 0.0619 0.0233 -0.0025 0.1052 6 FE 3d2- -0.0001 0.3969 -0.0089 -0.6607 0.1017 0.1767 0.0239 -0.0124 0.0022 0.1031 7 FE 3d2- 0.0003 -0.6214 0.1550 1.4599 -0.0671 -0.5558 0.0214 -0.0051 -0.0052 -0.2435 8 FE 3d2- -0.0013 -0.2555 -0.2835 -0.0859 0.0074 0.3463 0.1294 -0.0839 0.0123 0.7040 9 FE 3d1- 0.0008 0.1060 -0.7436 0.0710 0.0013 0.1049 -0.0685 0.0304 0.0003 0.0296 10 FE 3d1- -0.0009 -0.1939 1.5154 0.0399 0.2879 -0.4266 0.3289 -0.1695 0.0017 0.0400 11 FE 3d1- -0.0007 -0.0403 -0.0371 -0.1154 -0.0841 0.3365 0.2233 -0.1440 0.0176 0.5707 12 FE 4f3- -0.0204 -0.0022 -0.0016 -0.0034 0.0009 -0.0160 -0.0040 0.0384 1.4119 -0.0134 13 FE 4f2- -0.0002 0.0139 -0.0007 0.0224 0.0152 -0.0819 0.3446 -1.3045 0.0332 -0.2352 14 FE 4f1- 0.0000 -0.0020 -0.0305 0.0090 0.0270 -0.0700 1.2667 0.4588 -0.0129 -0.3320 15 H2 1s -0.0007 -0.1190 0.0466 -0.2102 -0.0616 -0.3373 -0.3722 0.1600 -0.0203 -1.1653 16 H2 1s -0.0006 -0.1113 0.0479 -0.1487 0.0252 -0.2992 -0.5129 0.1397 -0.0141 -0.7425 17 O1 2py 0.5375 0.1824 -0.0699 0.2658 -0.0176 -0.0906 -0.0247 0.0142 0.0051 0.0225 18 O1 2py -0.5078 -0.1974 0.1501 -0.4693 0.0287 0.2133 0.0892 -0.0460 0.0017 -0.0462 19 O1 2py -0.3247 -0.1407 0.1868 -0.1862 0.1184 -0.0007 0.0199 -0.0938 -0.0625 -0.3192 20 O23 1s -0.0029 -0.9957 0.2082 -0.2130 -0.5414 1.1658 -0.1232 0.1825 0.0087 0.4805 21 O23 1s 0.0011 -0.0866 -0.0734 -0.1711 -0.4705 1.1768 -0.3450 0.4335 0.0012 0.7222 22 O23 2px 0.9350 0.0026 -0.1027 -0.2129 0.0800 0.0624 0.1460 -0.0717 0.0152 0.2155 23 O23 2px -0.8814 0.0893 -0.1916 0.2135 -0.1743 -0.1678 -0.5443 0.2612 -0.0199 -0.7139 24 O23 2px -0.5626 -0.0382 -0.1376 0.0597 0.0002 0.1064 -0.1198 0.0482 -0.1076 0.0897 25 O23 2py -0.5385 0.3766 -0.3180 0.1653 0.1023 -0.0728 0.2036 -0.0957 0.0010 0.4191 26 O23 2py 0.5078 -0.2475 -0.0316 -0.5712 -0.2434 0.1362 -0.7645 0.3580 -0.0231 -1.3299 27 O23 2py 0.3239 -0.3550 0.1346 -0.2715 0.2375 0.1773 -0.1675 -0.0884 0.0664 -0.4849 28 N1 1s -0.0003 -0.0761 -0.0569 -0.0009 0.3451 0.0655 -0.0246 0.0085 -0.0016 -0.1040 29 N1 2px -0.0178 0.0940 0.1365 0.1002 -0.5562 -0.1652 0.0443 -0.0198 0.0034 0.1446 30 N1 2px 0.0115 0.0990 0.4504 0.3279 0.9626 -0.0216 -0.1236 0.0446 0.0603 -0.1514 31 N1 2py 0.0119 0.2256 0.2970 0.0920 -0.9706 -0.3085 0.0761 -0.0150 0.0010 0.3058 32 N1 2py -0.0060 -0.1491 0.6863 0.5133 1.7139 0.1018 -0.1152 0.0448 -0.0366 -0.2225 33 N1 2pz 0.0009 0.1849 0.2559 0.0634 -0.7721 -0.2134 0.0977 -0.0241 0.0030 0.2925 34 N1 2pz 0.0008 -0.0574 0.5324 0.4679 1.3942 -0.0350 -0.0918 0.1146 -0.0056 -0.1044 35 N2 2py -0.0106 0.0314 0.0304 -0.0405 -0.0038 -0.0113 -0.0001 0.0097 0.0008 0.0275 36 N2 2py 0.0059 -0.1614 -0.0472 -0.0275 0.0249 0.0684 0.0494 -0.0115 0.0364 0.0187 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0040 0.0010 -0.0003 -0.0007 0.0060 0.0001 -0.0046 -0.0052 -0.0170 0.0025 2 FE 2py 0.1305 0.0942 -0.0561 -0.0152 0.1468 0.0011 0.1847 -0.1379 0.1378 0.0127 3 FE 2py -0.2377 -0.2171 0.0445 0.0311 -0.2992 -0.0032 -0.3323 0.3349 -0.3007 -0.0205 4 FE 2py 2.1190 1.4699 0.7551 0.0016 0.0603 0.0116 0.4646 -1.2464 0.4332 0.4396 5 FE 2py -0.1413 0.1294 -0.1244 0.0146 -0.0583 0.0040 0.6224 -1.0453 -0.7514 -0.8166 6 FE 3d2- 0.0803 -0.0154 0.1474 0.0051 -0.0387 0.0004 0.0318 -0.1443 -0.1074 -0.0132 7 FE 3d2- -0.5592 -0.0418 -0.6823 -0.0328 0.2646 -0.0023 -0.0207 0.6724 0.5953 0.0842 8 FE 3d2- 0.3498 -0.8671 1.7408 0.0645 -0.5543 0.0085 -0.5671 -2.2729 -3.4812 -0.3794 9 FE 3d1- 0.3292 0.0274 0.0230 0.0076 -0.0697 -0.0002 -0.1003 0.0633 0.0318 -0.0388 10 FE 3d1- -1.5471 -0.2916 -0.2841 -0.0573 0.5116 0.0013 0.4727 -0.2344 -0.0755 0.2109 11 FE 3d1- 0.7473 -0.9423 -0.9413 0.1219 -1.1084 -0.0243 -0.0986 2.4058 0.4437 -0.0253 12 FE 4f3- -0.0004 0.0013 0.0001 0.0084 0.0019 -0.0611 -0.0004 -0.0020 0.0004 -0.0003 13 FE 4f2- 0.2839 0.1872 0.0163 -0.0013 0.0142 0.0019 0.0048 -0.0771 0.0212 -0.0176 14 FE 4f1- 0.2123 0.1115 0.1130 0.0030 -0.0244 -0.0002 -0.0204 -0.0184 0.0256 0.0245 15 H2 1s 0.7863 -0.8912 -0.2337 0.0078 -0.0709 -0.0007 0.0189 -0.2087 -0.6306 -0.6168 16 H2 1s -0.1088 2.2186 1.2746 0.2021 -1.7960 -0.0079 -1.0252 0.9426 0.4374 2.6125 17 O1 2py 0.0252 -0.0987 0.2723 0.1579 0.1269 -0.1746 -0.2424 -0.0703 0.1172 -0.0334 18 O1 2py -0.1274 0.1489 -0.7679 -0.3805 -0.3542 0.4725 0.6904 0.3795 -0.2600 0.1470 19 O1 2py -0.3082 -0.3689 -0.2739 0.7710 0.2844 -1.2655 -0.9357 1.5982 1.9178 0.1709 20 O23 1s 1.4903 0.6929 0.2459 -0.1267 1.1451 0.0149 0.2591 -0.9687 1.1482 -0.0435 21 O23 1s 2.5055 1.4626 0.3110 -0.3023 2.7341 0.0356 0.8000 -2.3909 2.6381 -0.4688 22 O23 2px -0.2097 -0.1741 -0.3941 0.2825 0.1762 -0.3064 0.3170 0.0598 -0.0182 0.0612 23 O23 2px 1.0487 0.6342 1.2860 -0.6725 -0.5836 0.8353 -1.0009 -0.4709 -0.0792 -0.1771 24 O23 2px 0.5156 0.0669 0.6825 1.4587 -0.3768 -2.1831 0.3057 -1.0417 -1.8050 1.4366 25 O23 2py -0.3120 -0.5001 -0.1354 -0.2247 0.4359 0.1776 0.0774 -0.0296 0.2011 0.0393 26 O23 2py 1.5601 1.3999 0.6835 0.5895 -1.4167 -0.4816 -0.3861 -0.0772 -0.6526 -0.0134 27 O23 2py 0.2783 -0.6354 0.6591 -0.7496 -0.6739 1.2508 -1.2684 1.4504 0.6958 2.8330 28 N1 1s -0.0547 0.0011 -0.0387 -0.0029 0.0214 -0.0002 -0.0120 0.0156 -0.1234 1.1448 29 N1 2px 0.0315 -0.2829 0.4595 0.8500 -0.2255 0.6971 0.6079 0.0493 0.1683 -0.4302 30 N1 2px 0.2270 0.2753 -0.3098 0.4708 0.0233 0.8033 0.8181 0.9206 1.2385 0.8907 31 N1 2py 0.1567 -0.0284 0.3054 -0.5078 0.2989 -0.4123 0.1172 0.5334 -0.6292 -0.1027 32 N1 2py -0.1091 0.4195 0.0943 -0.3664 0.8239 -0.4690 0.2525 0.3316 0.1358 0.4959 33 N1 2pz 0.0425 -0.2010 -0.5636 0.0672 -0.6082 0.0079 -0.6065 -0.6607 0.2721 0.7465 34 N1 2pz -0.0701 0.3509 -0.1030 -0.0316 0.2462 0.0173 -0.6940 -1.1504 0.3504 -0.7651 35 N2 2py 0.0501 0.2264 -0.2423 0.4125 0.5019 0.4096 -0.4698 0.2371 -0.4614 0.3202 36 N2 2py -0.2523 -0.0340 0.3193 0.2131 0.4778 0.4774 -0.5796 -0.6172 -1.0080 -0.5211 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0735 -0.0014 0.0602 -0.1056 1.7315 0.3128 2 FE 2py -0.0215 -0.0004 0.0100 -0.0209 1.1796 0.2257 3 FE 2py 0.1140 -0.0005 0.0593 -0.0981 -0.6826 -0.1478 4 FE 2py -0.4683 -0.0040 0.4184 0.5858 0.0128 1.4439 5 FE 2py -0.1909 -0.0019 -0.3439 0.2549 0.7500 -3.7459 6 FE 3d2- -0.0371 0.0001 -0.0012 -0.0025 -0.0007 0.0012 7 FE 3d2- 0.1956 0.0000 -0.0443 0.0301 0.0267 -0.0175 8 FE 3d2- 0.0904 -0.0127 1.2569 -1.0397 -0.4290 1.0273 9 FE 3d1- -0.0122 -0.0001 0.0055 0.0030 -0.0044 -0.0075 10 FE 3d1- 0.1015 0.0009 -0.0615 -0.0391 0.0501 0.0220 11 FE 3d1- -0.6438 0.0013 0.1210 -0.1516 -0.1125 0.4193 12 FE 4f3- 0.0002 0.0375 -0.0002 0.0005 0.0000 -0.0003 13 FE 4f2- 0.0187 -0.0004 -0.0125 0.0040 -0.0019 0.0067 14 FE 4f1- -0.0194 0.0002 0.0002 -0.0030 -0.0048 0.0033 15 H2 1s -0.3012 0.0098 -0.6387 -0.2487 -0.0308 -0.0573 16 H2 1s 1.2179 -0.0501 3.6348 1.1875 -0.4887 1.4859 17 O1 2py 0.0108 -0.0087 -0.0172 0.0122 -0.0049 0.0286 18 O1 2py -0.0879 -0.0157 0.0517 -0.0653 0.0285 -0.1999 19 O1 2py 0.2779 0.4000 -0.2527 0.5050 -0.1719 0.9866 20 O23 1s -0.0108 0.0035 -0.4202 0.3299 0.1204 -0.2361 21 O23 1s -0.1786 0.0177 -1.7229 0.8627 0.5072 -0.8669 22 O23 2px -0.0058 -0.0153 0.0010 -0.0175 0.0332 -0.0286 23 O23 2px 0.0720 -0.0287 0.1521 0.1618 -0.1326 0.2643 24 O23 2px 0.3393 0.6579 2.4064 -0.1143 -0.4491 1.5441 25 O23 2py 0.0119 0.0092 -0.0315 -0.0059 0.0478 0.0069 26 O23 2py -0.0509 0.0106 0.3671 0.1499 -0.1728 0.0597 27 O23 2py 1.1376 -0.4404 3.6325 0.8076 -1.1229 4.6467 28 N1 1s 1.2777 0.0134 -1.1952 0.1518 0.0214 -0.2642 29 N1 2px 0.7091 1.0082 0.0262 -0.1146 -0.0324 0.0516 30 N1 2px -1.0018 -1.7702 -0.2665 0.4811 0.1592 -0.0369 31 N1 2py 0.1832 -0.5832 -0.1680 0.7731 0.0762 -0.1055 32 N1 2py -0.0813 1.0290 0.1391 -1.6793 -0.3266 1.1339 33 N1 2pz -0.4612 0.0047 -0.1865 -0.7360 0.0341 -0.2093 34 N1 2pz 0.9708 -0.0078 0.3274 1.5486 -0.1570 1.2061 35 N2 2py -0.5180 0.5851 -0.0830 0.4884 0.0671 -0.0998 36 N2 2py 0.8194 -1.0278 0.2586 -1.2615 -0.3030 0.6034 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9903 1.9897 1.9855 1.9851 1.9760 1.9725 1.8009 1.0274 1.0026 1 FE 1s -0.5925 -0.0634 0.0003 -0.1373 0.0116 -0.1081 0.0014 0.0017 0.0000 -0.0003 2 FE 1s -1.0465 -0.1171 0.0005 -0.2658 0.0225 -0.2156 0.0027 0.0006 -0.0001 -0.0008 3 FE 1s -0.6850 -0.0970 0.0002 -0.2091 0.0176 -0.1858 0.0024 0.0286 -0.0003 -0.0004 4 FE 1s -0.0347 -0.0938 0.0005 -0.1681 0.0133 0.5184 -0.0080 -0.1704 0.0024 0.0029 5 FE 1s -0.0386 0.4208 0.0005 0.7783 -0.0635 -0.8785 0.0115 0.0951 -0.0016 -0.0025 6 FE 1s 0.0164 -0.0427 0.0003 -0.1161 0.0095 0.0094 -0.0003 -0.0131 0.0001 0.0000 7 FE 2px 0.0000 0.0005 -0.1299 -0.0076 -0.0872 -0.0006 -0.0294 0.0000 0.0010 0.0022 8 FE 2px -0.0001 0.0032 -0.8571 -0.0507 -0.5848 -0.0039 -0.2021 0.0000 0.0070 0.0158 9 FE 2px -0.0001 0.0015 -0.4438 -0.0280 -0.3246 -0.0018 -0.0787 0.0000 -0.0076 -0.0057 10 FE 2px 0.0000 0.0004 -0.0247 -0.0001 0.0019 0.0025 0.2067 -0.0002 -0.0506 -0.0777 11 FE 2px -0.0002 0.0024 -0.1997 0.0307 0.3804 -0.0002 -0.0726 0.0003 0.0667 0.0772 12 FE 2pz -0.0028 0.1402 0.0011 -0.0704 0.0053 0.0223 -0.0003 0.0019 0.0000 0.0000 13 FE 2pz -0.0184 0.9272 0.0070 -0.4721 0.0354 0.1529 -0.0021 0.0133 0.0000 0.0000 14 FE 2pz -0.0023 0.4673 0.0038 -0.3078 0.0236 0.0899 -0.0012 -0.0034 0.0000 0.0001 15 FE 2pz -0.0629 0.2595 -0.0015 0.6108 -0.0498 -0.3339 0.0053 0.1422 -0.0017 -0.0012 16 FE 2pz -0.0390 0.0576 -0.0007 0.1903 -0.0156 0.1049 -0.0009 0.0102 0.0000 0.0004 17 FE 3d0 0.0080 0.0123 0.0004 0.0097 -0.0016 -0.0617 0.0024 -1.2393 0.0127 -0.0001 18 FE 3d0 0.0025 0.0021 0.0003 -0.0175 0.0011 -0.0194 0.0009 -0.4446 0.0043 -0.0003 19 FE 3d0 0.0545 -0.2140 0.0008 -0.5022 0.0410 0.2480 -0.0038 -0.0937 0.0011 0.0005 20 FE 3d1+ 0.0000 0.0003 -0.0273 0.0056 0.0703 -0.0009 -0.1138 -0.0123 -1.2114 -0.3587 21 FE 3d1+ 0.0000 0.0005 -0.0436 0.0074 0.0921 -0.0006 -0.0796 -0.0041 -0.3495 -0.0870 22 FE 3d1+ -0.0001 0.0020 -0.1860 0.0290 0.3632 -0.0015 -0.1547 0.0010 0.1343 0.1550 23 FE 3d2+ 0.0000 0.0000 0.0110 -0.0035 -0.0431 -0.0002 0.1204 -0.0035 -0.3413 1.2106 24 FE 3d2+ -0.0001 -0.0004 0.0250 -0.0053 -0.0608 -0.0001 0.0776 -0.0009 -0.1115 0.3325 25 FE 3d2+ 0.0001 0.0002 -0.0244 0.0028 0.0396 0.0005 0.0461 0.0001 -0.0057 -0.0245 26 FE 4f0 0.0002 0.0007 -0.0006 -0.0012 0.0011 0.0037 -0.0004 -0.0002 0.0002 0.0001 27 FE 4f1+ 0.0001 -0.0002 0.0016 -0.0005 0.0011 0.0001 -0.0004 0.0000 0.0001 0.0003 28 FE 4f2+ -0.0001 0.0005 0.0013 0.0007 -0.0011 -0.0001 -0.0025 0.0001 0.0001 0.0007 29 FE 4f3+ 0.0000 -0.0009 -0.0001 -0.0006 -0.0001 0.0034 0.0000 -0.0007 0.0000 0.0000 30 O1 2pz -0.0202 -0.0310 -0.0798 0.0046 0.0413 0.3290 0.4527 -0.0429 -0.0409 -0.1002 31 O1 2pz -0.0158 -0.0250 -0.0830 0.0065 0.0657 0.2684 0.3645 -0.0385 -0.0388 -0.0940 32 O1 2pz 0.0328 -0.1453 0.0815 -0.3281 -0.1438 0.1997 0.0943 -0.0440 -0.0505 -0.0571 33 O23 2pz -0.0403 -0.0630 0.0799 0.0008 -0.0444 0.6379 -0.4658 -0.0861 0.0421 0.1016 34 O23 2pz -0.0315 -0.0513 0.0830 -0.0018 -0.0685 0.5205 -0.3754 -0.0768 0.0398 0.0948 35 O23 2pz 0.0655 -0.2873 -0.0805 -0.6151 0.2206 0.3948 -0.1022 -0.0867 0.0520 0.0579 36 N1 1s -0.0214 0.0614 -0.0531 0.1449 0.0867 -0.0198 -0.0238 0.0066 0.0133 0.0162 37 N1 2px 0.0467 -0.1468 0.1239 -0.3568 -0.2081 0.0516 0.0660 -0.0111 -0.0475 -0.0420 38 N1 2px 0.0466 -0.1510 0.2466 -0.3782 -0.4291 0.0757 0.0702 -0.0249 -0.0972 -0.1202 39 N1 2py 0.0809 -0.2542 0.2278 -0.6191 -0.3793 0.0890 0.0927 -0.0190 -0.0589 -0.0850 40 N1 2py 0.0805 -0.2589 0.2066 -0.6227 -0.3429 0.1316 0.1107 -0.0427 -0.0876 -0.1055 41 N1 2pz 0.0654 -0.2025 0.1867 -0.4967 -0.3120 0.0611 0.0776 -0.0348 -0.0572 -0.0631 42 N1 2pz 0.0739 -0.2381 0.2223 -0.5681 -0.3768 0.1154 0.1096 -0.0181 -0.0972 -0.1170 43 N2 1s -0.0106 0.0298 0.0529 0.0607 -0.1037 -0.0098 0.0244 0.0033 -0.0135 -0.0163 44 N2 2px -0.0464 0.1423 0.2581 0.2987 -0.5163 -0.0511 0.1165 0.0108 -0.0753 -0.0951 45 N2 2px -0.0462 0.1448 0.3012 0.2960 -0.5963 -0.0754 0.1352 0.0238 -0.1256 -0.1522 46 N2 2pz 0.0325 -0.0980 -0.1858 -0.2061 0.3700 0.0304 -0.0795 -0.0172 0.0578 0.0633 47 N2 2pz 0.0367 -0.1153 -0.2214 -0.2335 0.4428 0.0569 -0.1128 -0.0083 0.0976 0.1175 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0232 0.0174 0.0130 0.0081 0.0078 0.0061 0.0052 0.0049 0.0035 0.0034 1 FE 1s 0.2082 -0.0010 -0.1293 0.0012 0.0004 -0.0651 0.3865 0.0016 -0.0052 0.1272 2 FE 1s 0.5712 -0.0031 -0.3603 0.0040 0.0014 -0.2559 1.3522 0.0053 -0.0190 0.4751 3 FE 1s 0.1501 0.0003 -0.1385 -0.0006 -0.0002 0.2060 -0.4333 -0.0008 0.0070 -0.1923 4 FE 1s -1.9190 0.0038 1.8672 -0.0134 -0.0059 0.1215 -4.0174 -0.0200 0.0836 -2.0758 5 FE 1s 3.4503 -0.0191 -4.3956 0.0203 0.0627 -5.0903 -3.9132 -0.0393 -0.2464 6.7033 6 FE 1s 0.0702 -0.0007 -0.1002 0.0012 0.0040 -0.3903 -0.5513 -0.0039 -0.0047 0.1373 7 FE 2px -0.0003 -0.0451 0.0001 -0.0392 0.0205 -0.0001 0.0009 -0.1173 0.0512 0.0016 8 FE 2px -0.0021 -0.3736 0.0008 -0.3513 0.1872 -0.0013 0.0090 -1.1345 0.5277 0.0162 9 FE 2px 0.0005 0.1196 -0.0003 0.2530 -0.1224 0.0009 -0.0081 1.0666 -0.5905 -0.0184 10 FE 2px 0.0083 0.9915 -0.0011 1.1262 -0.2699 0.0105 -0.0131 1.5026 -1.2186 -0.0443 11 FE 2px 0.0002 -0.0234 -0.0017 -0.1163 -0.2562 -0.0035 -0.0044 0.6147 0.3173 0.0143 12 FE 2pz -0.0050 0.0000 -0.0557 0.0003 0.0010 -0.0900 -0.0860 -0.0007 -0.0012 0.0254 13 FE 2pz -0.0438 -0.0001 -0.4680 0.0028 0.0090 -0.8439 -0.8229 -0.0067 -0.0125 0.2684 14 FE 2pz -0.0381 0.0004 0.3134 -0.0017 -0.0062 0.6540 0.7430 0.0064 0.0143 -0.3085 15 FE 2pz 0.4859 0.0012 0.5165 -0.0060 -0.0274 2.4445 3.0767 0.0243 0.0453 -1.3574 16 FE 2pz -0.6052 0.0041 0.8367 -0.0050 -0.0160 1.3846 1.3021 0.0114 0.0422 -1.1420 17 FE 3d0 -0.2342 0.0007 -0.6471 -0.0024 -0.0025 0.5736 0.0095 -0.0008 -0.0008 0.0180 18 FE 3d0 0.2287 -0.0001 1.2228 0.0062 0.0093 -1.5542 -0.1473 0.0015 0.0022 -0.0455 19 FE 3d0 -0.5653 0.0017 0.6289 -0.0004 0.0012 -0.3098 -0.8957 -0.0077 0.0109 -0.2814 20 FE 3d1+ -0.0016 -0.0377 -0.0038 -0.3425 -0.7517 -0.0083 0.0005 0.0252 -0.1457 -0.0061 21 FE 3d1+ 0.0024 0.1036 0.0081 0.8255 1.5352 0.0175 0.0002 -0.3540 0.2586 0.0108 22 FE 3d1+ -0.0024 -0.3967 -0.0023 -0.6317 0.0999 -0.0028 -0.0008 -0.1142 0.2679 0.0083 23 FE 3d2+ -0.0010 -0.1500 -0.0006 0.6732 -0.3424 -0.0001 0.0006 -0.2701 0.1219 0.0037 24 FE 3d2+ 0.0016 0.0984 0.0003 -1.3262 0.5011 -0.0019 -0.0019 0.7725 -0.2174 -0.0058 25 FE 3d2+ 0.0031 0.2189 -0.0003 0.0079 0.1308 0.0044 -0.0018 0.1691 -0.0743 -0.0040 26 FE 4f0 -0.0064 -0.0001 0.0183 0.0018 0.0004 -0.0517 0.0307 0.0015 0.0013 -0.0226 27 FE 4f1+ -0.0004 -0.0128 0.0003 -0.0080 0.0100 0.0004 0.0002 0.0036 0.0284 -0.0008 28 FE 4f2+ -0.0001 -0.0020 0.0012 0.0080 -0.0018 0.0048 0.0037 0.0162 -0.0123 -0.0028 29 FE 4f3+ -0.0032 0.0010 0.0016 0.0020 -0.0009 -0.0225 0.0368 0.0062 -0.0033 -0.0097 30 O1 2pz 0.4329 -0.6861 0.0527 0.1337 0.1194 0.2531 -0.2402 0.2925 -0.0235 -0.0034 31 O1 2pz -0.1368 0.3946 -0.0506 0.0209 0.0250 -0.3408 0.5254 -0.6816 0.1783 0.0460 32 O1 2pz -0.5066 0.1365 0.4603 -0.0229 0.1129 0.1348 0.3974 -0.8190 0.2636 -0.6341 33 O23 2pz 0.8755 0.6775 0.1036 -0.1402 -0.1291 0.5010 -0.4766 -0.2991 0.0251 -0.0053 34 O23 2pz -0.2769 -0.3889 -0.1025 -0.0112 -0.0141 -0.6790 1.0422 0.6951 -0.1859 0.0738 35 O23 2pz -1.0127 -0.1282 0.9148 0.0235 -0.1203 0.2725 0.7713 0.8256 -0.1935 -1.2916 36 N1 1s 0.0813 -0.0317 -0.1206 -0.0196 0.0189 -0.1016 -0.0098 -0.0905 -0.1892 -0.2863 37 N1 2px -0.1805 0.1139 0.2081 0.0600 0.0625 0.1963 -0.0140 0.1634 0.3184 0.4306 38 N1 2px -0.2238 0.0236 0.2978 0.4015 0.1636 0.1861 -0.0150 -0.2176 -0.5235 -1.0075 39 N1 2py -0.3132 0.0978 0.3597 0.1656 -0.0837 0.3377 -0.0241 0.2351 0.5273 0.7445 40 N1 2py -0.3847 0.1848 0.5147 0.3854 0.2752 0.3219 -0.0274 -0.2896 -0.8280 -1.7413 41 N1 2pz -0.2167 0.0912 0.4066 0.1001 0.0153 0.2017 -0.0226 0.2221 0.4274 0.6434 42 N1 2pz -0.3096 0.1765 0.2625 0.4779 0.1912 0.1473 0.1381 -0.1933 -0.7478 -1.4319 43 N2 1s 0.0409 0.0311 -0.0608 0.0205 -0.0165 -0.0512 -0.0060 0.0911 0.2043 -0.1316 44 N2 2px 0.1821 0.1393 -0.2091 0.1772 -0.0329 -0.1952 0.0103 0.2881 0.6615 -0.3932 45 N2 2px 0.2245 0.1684 -0.2929 0.5384 0.3277 -0.1742 0.0163 -0.3655 -1.0887 0.9455 46 N2 2pz -0.1092 -0.0898 0.2041 -0.1021 -0.0211 0.1000 -0.0085 -0.2241 -0.4617 0.2958 47 N2 2pz -0.1563 -0.1742 0.1279 -0.4785 -0.1941 0.0651 0.0686 0.1996 0.8246 -0.6704 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0020 0.0019 0.0019 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s -0.1543 0.0063 0.4085 -0.0039 -0.0814 -0.0026 0.7095 -0.0130 -0.0546 -0.0002 2 FE 1s -0.6315 0.0274 1.7746 -0.0175 -0.3748 -0.0115 3.5456 -0.0658 -0.2762 -0.0009 3 FE 1s 0.4562 -0.0247 -1.6231 0.0189 0.4222 0.0107 -4.4404 0.0533 0.2139 -0.0005 4 FE 1s 0.7458 0.0014 0.3561 -0.0099 -0.4354 -0.0024 7.5345 -0.3561 -1.5694 -0.0150 5 FE 1s 4.5318 -0.1089 -6.1024 -0.0215 -0.3883 0.0360 9.8606 0.4753 2.3780 -0.0108 6 FE 1s 0.4028 -0.0064 -0.3787 0.0030 -0.0239 0.0022 1.0725 -0.1953 -0.8819 -0.0138 7 FE 2px 0.0004 -0.0076 -0.0003 -0.0255 0.0015 -0.0884 -0.0001 -0.0100 0.0022 -0.0027 8 FE 2px 0.0052 -0.0890 -0.0030 -0.2957 0.0180 -1.1458 -0.0011 -0.1269 0.0281 -0.1198 9 FE 2px -0.0062 0.1331 0.0047 0.4337 -0.0235 1.6636 0.0019 0.3309 -0.0730 0.2208 10 FE 2px 0.0029 -0.3749 -0.0130 -1.0216 0.0377 -3.4584 -0.0078 -2.8119 0.6186 -0.8927 11 FE 2px 0.0008 -0.0376 -0.0003 -0.0452 -0.0022 -0.4674 -0.0002 0.0231 -0.0026 -0.3566 12 FE 2pz -0.0591 0.0013 0.0804 -0.0007 0.0036 -0.0003 -0.0340 0.0000 0.0001 0.0000 13 FE 2pz -0.6509 0.0161 0.9808 -0.0088 0.0312 -0.0040 -0.5663 0.0201 0.0910 0.0020 14 FE 2pz 0.9211 -0.0229 -1.3816 0.0086 -0.0685 0.0064 1.0825 -0.0241 -0.1074 -0.0026 15 FE 2pz -2.7133 0.0561 3.3863 0.0169 0.5228 -0.0234 -7.0358 0.0013 -0.0305 0.0018 16 FE 2pz -1.2446 0.0257 1.4740 0.0008 0.1262 -0.0096 -3.0080 0.1249 0.5317 0.0180 17 FE 3d0 -0.0356 0.0023 0.1427 0.0031 0.0292 -0.0005 -0.2009 -0.0434 -0.1989 -0.0031 18 FE 3d0 0.2346 -0.0098 -0.5871 -0.0113 -0.1302 0.0027 1.0674 0.1754 0.8067 0.0117 19 FE 3d0 0.6154 -0.0044 -0.2588 0.0105 -0.0633 0.0050 1.2597 -0.7080 -3.2429 -0.0382 20 FE 3d1+ 0.0013 0.0082 -0.0013 -0.0408 0.0002 -0.1599 -0.0004 -0.0347 0.0052 0.1872 21 FE 3d1+ -0.0031 -0.0034 0.0040 0.1681 -0.0017 0.6491 0.0021 0.2248 -0.0397 -0.7189 22 FE 3d1+ 0.0069 0.2932 0.0000 0.3258 -0.0342 0.2141 0.0028 2.5355 -0.5970 3.4112 23 FE 3d2+ -0.0009 0.0128 -0.0001 0.0255 -0.0004 0.1355 0.0001 -0.0188 0.0015 0.1855 24 FE 3d2+ 0.0021 -0.0486 -0.0004 -0.0958 0.0016 -0.4921 -0.0008 -0.0191 0.0141 -0.6907 25 FE 3d2+ -0.0003 -0.0313 -0.0010 -0.1191 -0.0003 -0.1381 -0.0037 -0.8624 0.1470 2.6249 26 FE 4f0 1.2085 0.0037 0.7047 0.0044 -0.0765 0.0003 -0.1702 0.0127 0.0736 0.0015 27 FE 4f1+ 0.0070 1.3984 -0.0193 -0.1739 -0.0046 -0.0301 -0.0010 -0.0847 0.0185 -0.0511 28 FE 4f2+ 0.0088 -0.1496 0.0053 -1.3551 0.0852 0.3180 0.0030 0.1615 -0.0372 -0.0079 29 FE 4f3+ 0.0522 0.0162 0.0775 0.0849 1.3985 -0.0105 0.1183 0.0227 0.0924 0.0028 30 O1 2pz -0.0278 -0.0347 0.0765 -0.0536 -0.0016 -0.1152 0.0114 -0.2707 0.2484 0.0349 31 O1 2pz 0.0048 0.1104 -0.1077 0.2422 0.0379 0.6119 -0.3909 0.9659 -0.7349 -0.0352 32 O1 2pz -0.2352 -0.0068 0.3310 0.0911 -0.0316 0.9513 -0.7453 -0.5694 -0.4322 -0.8673 33 O23 2pz -0.0531 0.0389 0.1542 0.0530 -0.0099 0.1151 0.0261 0.3911 0.2949 -0.0281 34 O23 2pz 0.0067 -0.1167 -0.2229 -0.2351 0.1044 -0.6128 -0.7925 -1.2978 -0.7685 0.0157 35 O23 2pz -0.4621 0.0273 0.6519 -0.0867 -0.0861 -0.9509 -1.4885 0.2346 -1.2063 0.8566 36 N1 1s 0.0228 -0.0012 -0.0318 0.0011 -0.0093 0.0262 0.0620 -0.0007 -0.0018 0.0064 37 N1 2px -0.0429 -0.0121 0.0876 -0.0376 0.0017 -0.1404 0.0013 -0.5428 0.3944 0.4461 38 N1 2px -0.2105 -0.0217 0.4066 -0.0266 0.0027 0.0569 -0.0123 -0.7719 -0.3111 -0.9942 39 N1 2py -0.0736 -0.0015 0.1522 -0.0042 -0.0005 -0.0971 0.0034 0.4361 0.3935 -0.4965 40 N1 2py -0.3562 0.0077 0.7060 -0.0513 -0.0149 -0.1894 -0.0257 -0.3743 -0.7897 0.7456 41 N1 2pz -0.0926 0.0036 0.1676 -0.0053 0.0117 -0.0955 -0.1289 0.2333 -0.5462 0.3565 42 N1 2pz -0.3819 -0.0201 0.4459 -0.1171 -0.0301 -0.2707 -0.0378 -0.2793 0.4482 -0.4736 43 N2 1s 0.0123 0.0008 -0.0153 -0.0001 -0.0052 -0.0260 0.0308 0.0002 -0.0010 -0.0072 44 N2 2px 0.0428 -0.0121 -0.0872 -0.0203 -0.0002 -0.1520 -0.0020 -0.0658 -0.2611 -0.2180 45 N2 2px 0.2079 -0.0200 -0.4097 -0.0631 0.0080 -0.1298 0.0135 -0.4005 0.5812 0.1649 46 N2 2pz -0.0465 0.0008 0.0832 0.0049 0.0072 0.0932 -0.0645 -0.3836 -0.1553 -0.3658 47 N2 2pz -0.1913 0.0307 0.2256 0.1153 -0.0250 0.2666 -0.0181 0.4034 0.0962 0.4783 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0004 0.0003 -0.0818 -0.0019 -0.1358 -0.0098 0.0001 -0.0127 0.0001 -0.0124 2 FE 1s -0.0021 0.0017 -0.5305 -0.0123 -0.9873 -0.0945 0.0018 0.2502 -0.0013 0.0520 3 FE 1s 0.0028 -0.0026 0.9860 0.0222 1.5021 0.0049 -0.0034 -0.4845 0.0028 -0.1252 4 FE 1s -0.0085 0.0094 -1.7109 -0.0341 -4.3556 1.4907 0.0101 1.5714 0.0000 -1.0326 5 FE 1s 0.0249 -0.1054 5.3393 0.0981 36.5253 5.0134 -0.0611 -12.3096 0.0343 3.0636 6 FE 1s -0.0006 -0.0023 -0.2162 -0.0015 1.4413 1.6932 -0.0010 -0.5213 0.0011 0.4609 7 FE 2px -0.0120 -0.0017 -0.0003 0.0164 0.0000 -0.0002 -0.0214 0.0001 0.0518 0.0010 8 FE 2px 0.3574 -0.0711 0.0040 -0.2070 -0.0005 0.0006 0.0271 0.0000 0.0053 0.0001 9 FE 2px -0.6733 0.1857 -0.0088 0.4781 0.0011 -0.0017 -0.1021 0.0001 0.0534 0.0012 10 FE 2px 3.0495 -1.1936 0.0480 -2.8194 -0.0059 0.0094 1.0029 -0.0019 -0.3114 -0.0099 11 FE 2px 1.7636 0.2221 0.0165 -0.9658 -0.0001 0.0086 -0.6740 0.0012 -0.6963 0.0002 12 FE 2pz 0.0000 -0.0001 -0.0074 -0.0001 0.0379 0.0554 0.0001 -0.0175 -0.0002 0.0887 13 FE 2pz -0.0002 0.0003 0.1405 0.0024 -0.1731 -0.1909 -0.0001 -0.0224 0.0002 0.0187 14 FE 2pz 0.0003 -0.0007 -0.3713 -0.0069 0.3523 0.4992 0.0005 0.0454 -0.0006 0.0687 15 FE 2pz 0.0013 0.0008 3.3887 0.0651 -0.9879 -5.6727 -0.0078 -0.5028 -0.0053 0.6334 16 FE 2pz -0.0050 0.0199 -0.3882 -0.0119 -8.0876 -3.4222 0.0113 2.3940 -0.0069 -1.0432 17 FE 3d0 -0.0003 0.0004 0.0159 0.0010 -0.0527 0.0955 -0.0001 -0.0160 0.0001 -0.0084 18 FE 3d0 0.0011 -0.0021 -0.2583 -0.0082 0.3260 -0.3855 0.0003 0.0580 -0.0010 0.1232 19 FE 3d0 -0.0095 0.0221 -1.0128 -0.0034 -5.3482 6.8434 0.0126 1.8537 0.0212 -4.0009 20 FE 3d1+ -0.1021 0.0276 0.0008 -0.0527 0.0004 0.0003 -0.0281 0.0000 -0.0073 0.0000 21 FE 3d1+ 0.4894 -0.1071 -0.0057 0.3686 -0.0016 -0.0018 0.1287 0.0000 0.1255 0.0006 22 FE 3d1+ -1.9272 3.5316 0.0170 -0.5063 0.0157 -0.0016 -1.0443 -0.0014 -1.8672 -0.0024 23 FE 3d2+ 0.1055 0.0879 0.0018 -0.0736 0.0004 -0.0001 0.0217 0.0000 0.0038 0.0000 24 FE 3d2+ -0.4664 -0.4706 -0.0083 0.3490 -0.0018 0.0006 -0.1086 0.0002 0.0248 -0.0001 25 FE 3d2+ 1.0485 2.2815 0.0716 -3.6672 0.0107 0.0067 0.5294 -0.0051 -2.5336 -0.0133 26 FE 4f0 0.0005 -0.0008 -0.0244 -0.0008 0.0024 -0.0402 0.0010 -0.0061 0.0011 0.0084 27 FE 4f1+ 0.0130 -0.0310 0.0011 -0.0282 0.0004 0.0000 0.0186 -0.0006 -0.0190 -0.0004 28 FE 4f2+ 0.0184 0.0597 -0.0014 0.0599 0.0004 0.0013 -0.0184 0.0005 -0.0122 0.0007 29 FE 4f3+ -0.0016 0.0011 -0.0668 -0.0023 -0.0007 0.0277 -0.0003 0.0018 -0.0011 -0.0146 30 O1 2pz -0.2031 -0.1570 -0.1995 -0.1659 -0.0825 0.0465 0.0224 0.0208 -0.0361 0.0230 31 O1 2pz 0.4771 0.6129 0.7586 0.7283 0.3450 -0.1668 -0.1353 -0.1393 0.2013 -0.1905 32 O1 2pz -2.3079 -1.8535 -1.7342 1.2240 -4.4507 2.0692 -0.0917 1.6027 0.6793 -0.7717 33 O23 2pz 0.2033 0.1575 -0.4052 0.1533 -0.1646 0.0910 -0.0215 0.0418 0.0355 0.0475 34 O23 2pz -0.4777 -0.6152 1.5474 -0.6794 0.6865 -0.3255 0.1311 -0.2799 -0.1960 -0.3906 35 O23 2pz 2.2987 1.9014 -3.3884 -1.3096 -8.8855 4.1492 0.1209 3.2015 -0.6807 -1.5388 36 N1 1s -0.0755 0.0368 0.0050 0.0721 0.3729 0.2093 1.1591 1.5908 0.1005 0.1370 37 N1 2px 0.1686 0.4402 0.3219 1.1511 -0.0117 0.1119 -0.0688 0.0979 -0.8494 0.2445 38 N1 2px 0.8239 -0.7009 0.1219 1.5937 -1.1449 0.4871 0.3655 0.2193 2.6651 -0.8951 39 N1 2py -0.3217 0.3207 0.6119 -0.6014 -0.0240 0.1949 0.0980 0.1735 0.7240 0.4431 40 N1 2py -0.2071 0.9731 0.2999 -1.5388 -1.9680 0.8536 0.1103 0.3699 -2.1306 -1.6033 41 N1 2pz 0.1172 -0.5836 -0.7387 0.0097 0.4742 -0.4752 0.2344 0.2006 -0.3391 -0.8186 42 N1 2pz 0.2579 -1.1597 -1.1631 0.2051 -0.1740 -1.3891 -0.0382 -0.0359 0.9991 3.0013 43 N2 1s 0.0755 -0.0378 0.0037 -0.0708 0.1851 0.1056 -1.1516 0.8008 -0.1054 0.0688 44 N2 2px -0.1940 0.4986 -0.3462 0.0359 0.0150 -0.1125 0.0494 -0.0997 0.2069 -0.2540 45 N2 2px 0.2376 0.4814 -0.1449 -0.5514 1.1405 -0.4925 0.2749 -0.2167 -0.5260 0.9180 46 N2 2pz -0.1172 0.5830 -0.3689 -0.0310 0.2383 -0.2387 -0.2341 0.1020 0.3469 -0.4104 47 N2 2pz -0.2541 1.1601 -0.5735 -0.2437 -0.0803 -0.6944 0.0387 -0.0205 -1.0291 1.5031 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0002 -0.0347 0.0001 -0.0006 2.4359 -0.1013 0.1084 2 FE 1s -0.0008 -0.0765 0.0005 -0.0010 2.5254 -0.1214 0.1441 3 FE 1s 0.0018 0.1197 -0.0010 0.0015 -1.6176 0.1134 -0.1356 4 FE 1s 0.0031 -0.3715 0.0022 -0.0004 1.5717 0.5818 0.8896 5 FE 1s -0.0027 -3.0515 0.0242 -0.0723 -2.4623 -14.9206 -15.2599 6 FE 1s -0.0001 -0.2863 0.0043 -0.0153 0.3548 -1.1024 -10.0342 7 FE 2px 0.1905 0.0077 1.7115 0.3929 0.0001 -0.0003 0.0000 8 FE 2px 0.0556 0.0053 1.1843 0.2803 0.0001 -0.0004 0.0000 9 FE 2px 0.1136 -0.0031 -0.7235 -0.1896 -0.0001 0.0005 0.0000 10 FE 2px -0.9488 0.0021 0.8433 0.5124 0.0004 -0.0024 -0.0003 11 FE 2px -0.3180 -0.0342 -1.0429 5.8398 0.0007 -0.0119 -0.0057 12 FE 2pz -0.0007 1.7615 -0.0098 0.0085 0.0148 0.0612 0.0101 13 FE 2pz -0.0002 1.2131 -0.0068 0.0062 -0.0044 0.0521 0.0093 14 FE 2pz -0.0005 -0.7413 0.0044 -0.0045 0.0493 -0.0568 -0.0145 15 FE 2pz -0.0027 1.3439 -0.0097 0.0145 -0.7523 0.2442 0.2207 16 FE 2pz 0.0017 0.8331 -0.0092 0.0327 0.3785 7.4478 8.4172 17 FE 3d0 0.0001 0.0072 -0.0001 0.0001 -0.0186 -0.0001 -0.0031 18 FE 3d0 -0.0012 -0.0813 0.0006 -0.0008 0.1097 0.0008 0.0143 19 FE 3d0 0.0223 -0.1899 0.0011 -0.0016 0.5537 -0.0150 0.3804 20 FE 3d1+ -0.0030 0.0000 0.0031 0.0022 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0267 0.0000 -0.0212 -0.0178 0.0000 0.0003 -0.0001 22 FE 3d1+ 1.4875 0.0057 -0.1590 -1.2819 -0.0004 0.0032 0.0015 23 FE 3d2+ 0.0112 0.0001 0.0035 -0.0111 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0904 -0.0004 -0.0135 0.0468 0.0000 0.0000 0.0000 25 FE 3d2+ 0.3455 -0.0047 0.0331 1.0852 0.0002 -0.0039 -0.0010 26 FE 4f0 0.0003 0.0102 0.0000 0.0000 -0.0052 0.0028 -0.0003 27 FE 4f1+ 0.0056 0.0001 0.0045 -0.0040 0.0000 0.0002 0.0000 28 FE 4f2+ 0.0064 -0.0001 -0.0078 0.0118 0.0000 0.0000 0.0000 29 FE 4f3+ -0.0004 -0.0029 0.0002 0.0002 0.0036 0.0036 0.0021 30 O1 2pz -0.0429 0.0053 0.0058 -0.0045 0.0075 -0.0082 0.0011 31 O1 2pz 0.3086 0.0225 -0.1089 0.0188 -0.0925 0.0645 -0.0057 32 O1 2pz -0.9232 0.1435 0.1662 -1.4553 0.3180 0.1770 0.5692 33 O23 2pz 0.0422 0.0105 -0.0057 0.0041 0.0149 -0.0159 0.0022 34 O23 2pz -0.3039 0.0469 0.1074 -0.0158 -0.1848 0.1269 -0.0112 35 O23 2pz 0.9321 0.2634 -0.1668 1.4568 0.6361 0.3462 1.1346 36 N1 1s -0.1673 -0.0550 -0.0428 0.3074 0.0532 0.2801 0.0349 37 N1 2px -0.7394 -0.0009 0.0601 0.1394 0.0054 0.0322 -0.0242 38 N1 2px 1.4954 0.1053 -0.1179 -0.7218 0.0819 -0.1601 0.1468 39 N1 2py -0.0425 -0.0014 -0.0111 0.0539 0.0092 0.0558 -0.0411 40 N1 2py 0.1888 0.1809 0.1811 -0.3646 0.1425 -0.2812 0.2528 41 N1 2pz 0.4721 0.0493 -0.0463 0.0745 0.0011 0.1595 0.0461 42 N1 2pz -1.2680 -0.0355 0.2888 -0.5189 0.0888 -1.0387 -0.4677 43 N2 1s 0.1656 -0.0247 0.0434 -0.3074 0.0265 0.1414 0.0179 44 N2 2px -0.4030 0.0000 0.0202 0.1171 -0.0053 -0.0325 0.0237 45 N2 2px 0.8963 -0.0985 0.1006 -0.6806 -0.0824 0.1633 -0.1451 46 N2 2pz -0.4661 0.0255 0.0452 -0.0722 0.0006 0.0802 0.0230 47 N2 2pz 1.2420 -0.0235 -0.2859 0.5109 0.0442 -0.5212 -0.2344 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9897 1.9851 1.9725 1.0160 0.9956 0.0173 0.0073 0.0068 0.0047 0.0035 1 FE 2py 0.1298 -0.0878 0.0294 -0.0009 -0.0021 0.0455 -0.0479 -0.0312 -0.1115 -0.0509 2 FE 2py 0.8565 -0.5885 0.2022 -0.0064 -0.0154 0.3772 -0.4353 -0.2903 -1.0859 -0.5254 3 FE 2py 0.4431 -0.3265 0.0785 0.0078 0.0062 -0.1215 0.3349 0.2156 1.0362 0.5889 4 FE 2py 0.0257 0.0046 -0.2073 0.0458 0.0720 -0.9981 1.2569 0.5021 1.3348 1.2107 5 FE 2py 0.2008 0.3828 0.0744 -0.0614 -0.0777 0.0192 -0.1163 0.2775 0.6353 -0.3233 6 FE 3d2- 0.0098 0.0387 0.1105 -0.3901 1.2095 -0.1413 -0.5671 -0.4159 0.3533 0.1228 7 FE 3d2- 0.0249 0.0602 0.0759 -0.1171 0.3074 0.0943 1.1501 0.6614 -0.9487 -0.2200 8 FE 3d2- -0.0247 -0.0403 0.0468 0.0029 -0.0291 0.2133 -0.0596 0.0634 -0.1395 -0.0685 9 FE 3d1- 0.0255 0.0668 0.1095 1.2091 0.4064 0.0090 -0.4353 0.6841 0.0314 0.1439 10 FE 3d1- 0.0435 0.0923 0.0801 0.3235 0.0923 -0.0531 0.9972 -1.4415 -0.3773 -0.2554 11 FE 3d1- 0.1865 0.3638 0.1553 -0.1291 -0.1447 0.3978 -0.5878 -0.1559 -0.0820 -0.2680 12 FE 4f3- -0.0002 0.0009 0.0001 -0.0001 -0.0002 0.0014 -0.0027 -0.0017 -0.0050 -0.0049 13 FE 4f2- 0.0012 0.0008 -0.0026 0.0001 0.0008 -0.0019 -0.0082 -0.0037 -0.0166 -0.0126 14 FE 4f1- -0.0022 0.0013 0.0004 -0.0001 -0.0002 0.0139 -0.0094 -0.0145 -0.0026 -0.0341 15 O23 2pz -0.1382 -0.0727 0.7930 -0.0657 -0.1688 -1.1907 -0.3049 0.1060 -0.4901 -0.0396 16 O23 2pz -0.1436 -0.1146 0.6391 -0.0607 -0.1570 0.6786 0.0761 0.1416 1.1878 0.3094 17 O23 2pz 0.1413 0.2950 0.1664 -0.0826 -0.0913 0.2217 0.1912 0.3156 1.3575 0.4061 18 N1 1s 0.0920 0.1701 0.0421 -0.0217 -0.0276 0.0548 -0.0449 -0.0421 -0.1526 0.3458 19 N1 2px -0.2280 -0.4293 -0.0956 0.0561 0.0830 -0.0994 0.1828 0.1040 0.2116 -0.5546 20 N1 2px -0.2067 -0.3929 -0.1138 0.0783 0.1027 -0.1714 0.4034 -0.2317 -0.3356 0.8927 21 N1 2py -0.3869 -0.7318 -0.1778 0.1083 0.1382 -0.2258 0.3003 0.0742 0.4001 -0.9740 22 N1 2py -0.4851 -0.9115 -0.2037 0.1804 0.2337 -0.2137 0.8612 -0.3913 -0.6368 1.5903 23 N1 2pz -0.3235 -0.6094 -0.1381 0.0930 0.1088 -0.1562 0.2274 0.0068 0.3585 -0.7813 24 N1 2pz -0.3850 -0.7304 -0.1945 0.1542 0.1940 -0.2882 0.8348 -0.2430 -0.4171 1.3865 25 N2 2py 0.0039 0.0056 -0.0061 0.0056 -0.0028 -0.0267 -0.0080 -0.0529 0.0168 -0.0070 26 N2 2py -0.0639 -0.1160 -0.0034 0.0224 0.0280 0.0425 0.0811 0.0045 -0.0294 0.0230 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0075 -0.0254 -0.0002 0.0880 0.0101 0.0029 -0.0001 0.0120 -0.0022 -0.0161 2 FE 2py -0.0893 -0.2960 -0.0006 1.1418 0.1295 0.1213 -0.0002 -0.3598 -0.0628 0.2075 3 FE 2py 0.1293 0.4342 -0.0012 -1.6596 -0.3373 -0.2214 0.0017 0.6781 0.1685 -0.4805 4 FE 2py -0.3262 -1.0227 0.0179 3.4664 2.8779 0.8680 -0.0229 -3.0712 -1.1121 2.8437 5 FE 2py -0.0307 -0.0468 0.0193 0.4853 -0.0621 0.3427 0.0035 -1.7587 0.2901 0.9208 6 FE 3d2- -0.0113 -0.0265 0.0011 0.1427 -0.0191 0.1747 0.0010 0.1043 -0.0833 -0.0668 7 FE 3d2- 0.0421 0.0987 -0.0030 -0.5133 -0.0163 -0.6702 -0.0027 -0.4646 0.4588 0.3225 8 FE 3d2- 0.0284 0.1151 -0.0124 -0.1278 -0.8671 2.7108 0.0270 1.0862 -2.3189 -3.5732 9 FE 3d1- 0.0113 -0.0408 0.0021 0.1645 0.0230 -0.1813 -0.0017 0.0986 0.0267 0.0481 10 FE 3d1- -0.0143 0.1686 -0.0070 -0.6641 -0.1923 0.7152 0.0081 -0.4752 -0.1061 -0.3554 11 FE 3d1- 0.2840 0.3249 0.0347 -0.2384 -2.6168 -3.4717 0.0024 1.8946 3.4902 0.3944 12 FE 4f3- -0.0081 -0.0935 1.4091 -0.0323 0.0032 0.0021 0.0528 0.0018 -0.0039 -0.0008 13 FE 4f2- 0.1552 1.3541 0.0975 0.3183 0.1618 -0.0099 -0.0018 0.0180 -0.0597 0.0611 14 FE 4f1- 1.3985 -0.1762 -0.0037 0.0187 0.0839 0.0499 -0.0001 -0.0131 -0.0302 0.0302 15 O23 2pz 0.0574 0.0927 0.0025 -0.2058 -0.5466 0.0677 0.0071 -0.3479 0.2705 -0.2903 16 O23 2pz -0.1752 -0.4163 -0.0057 1.0850 1.8869 -0.0819 -0.0236 0.8110 -1.0452 1.2692 17 O23 2pz 0.0472 -0.1548 0.0590 1.6290 -0.8225 -1.5525 0.0036 -4.0207 3.3011 2.0322 18 N1 1s -0.0014 0.0013 -0.0013 -0.0479 0.0066 -0.0101 0.0004 0.1272 0.0575 -0.1200 19 N1 2px -0.0044 -0.0035 0.0082 0.0952 -0.3497 0.4963 -0.9760 0.3192 0.3477 0.6112 20 N1 2px 0.0020 -0.0583 0.0755 0.1744 0.1978 -0.7867 -0.9642 0.1895 0.9806 1.5197 21 N1 2py -0.0175 -0.0407 -0.0009 0.2510 0.2283 0.1201 0.5641 0.2110 0.8019 -0.4560 22 N1 2py -0.0202 -0.0870 -0.0357 0.1432 0.9513 0.1019 0.5442 -0.5836 0.4032 0.1946 23 N1 2pz 0.0010 -0.0092 0.0036 0.1602 -0.6065 -0.6031 0.0039 -0.2154 -1.0172 -0.0244 24 N1 2pz -0.0405 -0.2032 -0.0105 0.4594 0.6539 0.8639 0.0009 -0.4358 -2.0113 -0.3369 25 N2 2py -0.0048 -0.0177 0.0034 0.0423 0.3997 -0.3597 -0.5726 -0.1748 0.0977 -0.7555 26 N2 2py -0.0113 -0.0007 0.0320 -0.0828 0.2845 0.7421 -0.5484 -0.4583 -0.6469 -1.2237 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0000 -0.0204 0.0517 -0.1906 1.7479 0.1692 2 FE 2py 0.0002 0.0259 0.0055 -0.0562 1.2106 0.1261 3 FE 2py -0.0008 -0.0981 0.0526 -0.1126 -0.7417 -0.0964 4 FE 2py 0.0044 0.9763 -0.3011 0.9457 0.8996 0.4127 5 FE 2py 0.0110 -0.5818 -0.6768 0.3675 -0.2772 5.9362 6 FE 3d2- 0.0000 -0.0197 -0.0007 0.0119 -0.0017 0.0081 7 FE 3d2- -0.0002 0.1026 -0.0323 -0.0924 0.0062 -0.0389 8 FE 3d2- -0.0078 -0.5371 2.5294 0.3486 -0.1705 -1.0839 9 FE 3d1- 0.0002 -0.0253 -0.0101 0.0033 0.0038 -0.0018 10 FE 3d1- -0.0013 0.1203 0.1319 -0.0270 -0.0248 -0.0050 11 FE 3d1- 0.0029 -1.0305 -1.8780 -1.5032 -0.3225 -1.2595 12 FE 4f3- -0.0439 0.0003 0.0009 0.0015 0.0001 -0.0016 13 FE 4f2- 0.0002 0.0172 0.0126 0.0073 0.0061 -0.0121 14 FE 4f1- -0.0002 0.0178 -0.0190 -0.0041 0.0038 -0.0042 15 O23 2pz -0.0008 -0.0361 0.0600 -0.0730 -0.0085 0.0063 16 O23 2pz 0.0031 0.2217 -0.3397 0.5275 0.1810 -0.0494 17 O23 2pz 0.0063 0.2246 -1.1670 -1.5834 0.0415 2.5346 18 N1 1s -0.0087 2.0076 0.1764 0.2988 -0.0017 0.5008 19 N1 2px -1.0973 0.0958 0.7245 0.0436 -0.0034 0.0511 20 N1 2px 1.5280 0.1021 -2.1357 -0.1939 0.1309 -0.3751 21 N1 2py 0.6317 0.0501 -0.0129 0.7882 0.0747 0.1808 22 N1 2py -0.8818 0.4615 0.1962 -1.7106 -0.0592 -1.1242 23 N1 2pz 0.0006 0.4096 -0.5919 -0.8105 -0.0625 0.1370 24 N1 2pz -0.0042 -0.1000 1.7598 2.1612 0.3778 -0.9481 25 N2 2py -0.6328 -0.0652 -0.6367 0.3550 0.0400 0.0476 26 N2 2py 0.8753 0.1538 1.9521 -0.6851 -0.1424 -0.2403 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4850 0.4797 0.9619 1.8234 3.6490 0.1252 0.0625 2px 4.2632 0.0000 0.0000 1.5170 3.6269 1.1530 2.4010 2pz 4.7543 0.0000 0.0000 1.6690 3.3343 2.4507 1.2228 3d0 2.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2668 0.0000 0.0000 1.9165 3.2369 3.5846 -0.0339 3d2- 2.1464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8196 0.4797 0.9619 6.9259 13.8471 7.3134 3.6524 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic -0.01041661 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total -0.01155044 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.43608834 0.00000000 0.00000000 -214.46430076 0.00000000 -453.61069419 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.38995934 0.00000000 0.00000000 -30.42652918 0.00000000 3.18710417 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.60140914 0.00000000 0.00000000 119.55909050 0.00000000 -239.16049965 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.77024683 0.00000000 0.00000000 -16.82510160 0.00000000 33.59534843 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00036281 0.00020157 -0.00024343 0.00024249 -0.00016218 VJTIP -0.00000345 0.00000350 -0.00000176 0.00000242 0.00000070 VJTIM -0.00127158 0.00130546 -0.00126804 0.00129745 0.00006329 ATVX 0.00012922 -0.00017537 0.00004663 -0.00016970 -0.00016922 AIVX -0.00015531 0.00013167 -0.00010010 0.00010188 -0.00002186 VJAIP 0.00001385 -0.00000245 -0.00000074 0.00000100 0.00001167 VJAIM 0.00000935 -0.00000201 -0.00001889 0.00000076 -0.00001079 BVATP -0.00008929 0.00010998 -0.00009346 0.00011250 0.00003974 BVATM 0.00023656 -0.00023147 0.00023316 -0.00023098 0.00000727 BJATP -0.00000851 0.00000206 0.00001400 -0.00000146 0.00000608 BJATM -0.00000631 0.00000209 0.00003758 -0.00000177 0.00003159 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00150827 0.00134504 -0.00139506 0.00135458 -0.00020371 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00027888 -0.00013219 0.00003392 -0.00001273 0.00016788 VJTIP -0.00000039 -0.00000113 0.00000153 -0.00000294 -0.00000293 VJTIM 0.00129332 -0.00133012 0.00130201 -0.00132234 -0.00005714 ATVX -0.00015722 0.00019971 -0.00011075 0.00019281 0.00012456 AIVX 0.00016872 -0.00012039 0.00007793 -0.00012089 0.00000538 VJAIP -0.00001332 0.00000477 -0.00002375 -0.00000368 -0.00003597 VJAIM -0.00000752 0.00000381 0.00001445 -0.00000290 0.00000784 BVATP 0.00009749 -0.00010973 0.00009977 -0.00011167 -0.00002414 BVATM -0.00024489 0.00024291 -0.00023731 0.00023649 -0.00000281 BJATP 0.00000955 -0.00000447 -0.00000548 0.00000406 0.00000366 BJATM 0.00000938 -0.00000512 -0.00001902 0.00000471 -0.00001005 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00143400 -0.00125195 0.00113330 -0.00113907 0.00017629 ******************************************************************************** Single-state initialization phase begins for state 3 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6856 -3.1260 -3.1128 -1.5559 -1.5305 -0.9728 -0.9111 -0.8264 -0.8016 -0.7516 1 FE 1s 0.6128 -0.0011 -0.0001 -0.0385 -0.0100 -0.0808 0.0085 -0.0532 0.0042 -0.0009 2 FE 1s 1.0861 -0.0028 -0.0004 -0.0800 -0.0208 -0.1736 0.0180 -0.0961 0.0077 -0.0015 3 FE 1s 0.7219 0.0009 0.0007 -0.0649 -0.0171 -0.1416 0.0163 -0.1651 0.0132 -0.0033 4 FE 1s 0.0236 0.0013 0.0004 0.1678 0.0438 0.2405 -0.0248 0.0373 -0.0034 -0.0013 5 FE 1s -0.0081 -0.0022 -0.0007 -0.0133 -0.0031 -0.0563 0.0049 0.0260 -0.0019 0.0015 6 FE 1s 0.0007 0.0000 0.0000 -0.0039 -0.0010 0.0116 -0.0017 0.0470 -0.0037 0.0011 7 FE 2px -0.0001 -0.0378 0.1533 0.0024 -0.0088 0.0012 0.0124 -0.0009 -0.0117 0.0054 8 FE 2px -0.0004 -0.2505 1.0166 0.0166 -0.0612 0.0084 0.0884 -0.0064 -0.0837 0.0384 9 FE 2px -0.0002 -0.1319 0.5354 0.0051 -0.0191 0.0027 0.0288 -0.0059 -0.0640 0.0529 10 FE 2px 0.0000 -0.0015 0.0048 -0.0120 0.0453 -0.0059 -0.0686 0.0089 0.1070 -0.0663 11 FE 2px 0.0002 0.0000 0.0002 0.0008 -0.0027 0.0004 0.0034 0.0225 0.2104 -0.2218 12 FE 2pz -0.0001 -0.1526 -0.0376 0.0097 0.0025 0.0152 -0.0013 -0.0166 0.0013 -0.0005 13 FE 2pz -0.0005 -1.0119 -0.2493 0.0676 0.0176 0.1082 -0.0093 -0.1188 0.0093 -0.0034 14 FE 2pz 0.0006 -0.5382 -0.1327 0.0268 0.0070 0.0311 -0.0018 -0.1045 0.0085 -0.0027 15 FE 2pz -0.0008 -0.0046 -0.0008 -0.0632 -0.0168 -0.0437 0.0016 0.2915 -0.0235 0.0075 16 FE 2pz 0.0009 0.0023 0.0006 0.0103 0.0027 0.0427 -0.0065 0.1799 -0.0149 0.0038 17 FE 3d0 0.0015 0.0005 0.0001 0.0055 0.0017 0.0561 -0.0066 -0.0098 -0.0015 -0.0013 18 FE 3d0 0.0015 0.0036 0.0009 0.0064 0.0019 0.0379 -0.0045 0.0118 -0.0020 -0.0002 19 FE 3d0 0.0002 -0.0078 -0.0023 0.0109 0.0030 0.0021 -0.0011 0.0259 -0.0020 0.0004 20 FE 3d1+ 0.0002 -0.0005 0.0024 0.0099 -0.0361 0.0143 0.1532 0.0087 0.0503 -0.1001 21 FE 3d1+ 0.0001 -0.0002 0.0011 0.0084 -0.0311 0.0069 0.0769 0.0086 0.0612 -0.0985 22 FE 3d1+ 0.0001 -0.0002 0.0015 -0.0004 0.0008 0.0026 0.0328 0.0149 0.1350 -0.1494 23 FE 3d2+ -0.0001 0.0000 -0.0005 -0.0059 0.0224 -0.0048 -0.0553 -0.0092 -0.1166 -0.0464 24 FE 3d2+ 0.0006 0.0000 -0.0005 -0.0050 0.0174 -0.0030 -0.0234 -0.0084 -0.0931 -0.0134 25 FE 3d2+ -0.0004 -0.0004 0.0014 -0.0020 0.0075 -0.0050 -0.0501 -0.0181 -0.1634 0.1511 26 FE 4f0 -0.0003 -0.0009 -0.0002 0.0010 0.0002 0.0000 0.0001 -0.0009 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0002 0.0009 -0.0003 0.0011 -0.0004 -0.0035 -0.0006 0.0004 -0.0001 28 FE 4f2+ 0.0000 -0.0002 -0.0005 0.0004 -0.0017 0.0003 0.0022 0.0009 0.0012 0.0039 29 FE 4f3+ -0.0001 0.0002 0.0004 0.0012 0.0003 0.0007 -0.0001 -0.0010 0.0001 0.0001 30 H1 1s 0.0003 0.0005 0.0000 0.0386 0.1128 -0.1079 0.1999 0.0265 0.0047 0.0471 31 H1 1s -0.0004 0.0010 -0.0002 -0.0028 0.0120 -0.0402 0.0854 0.0579 0.0826 -0.0522 32 H2 1s 0.0003 0.0009 0.0003 0.1521 -0.0618 -0.2720 -0.1644 0.0475 -0.0100 -0.0442 33 H2 1s -0.0012 0.0015 0.0009 0.0030 -0.0115 -0.1041 -0.0729 0.0875 -0.0939 0.0565 34 O1 1s -0.0004 -0.0020 -0.0043 -0.1500 -0.4128 -0.0007 0.0533 0.0288 0.0238 0.0117 35 O1 1s -0.0002 0.0027 0.0069 0.1701 0.4841 0.0082 -0.0932 -0.0278 0.0129 -0.1065 36 O1 2px -0.0004 -0.0022 -0.0045 0.0051 0.0335 -0.2246 0.4169 0.0655 0.0196 0.0855 37 O1 2px -0.0001 -0.0035 -0.0034 0.0041 0.0054 -0.1801 0.3460 0.0262 -0.0135 0.1000 38 O1 2px 0.0016 -0.0005 -0.0003 0.0188 0.0182 -0.0094 0.0588 -0.0368 -0.1011 0.1080 39 O23 1s -0.0013 -0.0070 0.0023 -0.5777 0.2203 -0.0160 -0.0513 0.0494 -0.0299 -0.0094 40 O23 1s 0.0001 0.0093 -0.0036 0.6672 -0.2629 0.0436 0.0887 -0.0625 -0.0064 0.1041 41 O23 2px 0.0007 0.0033 0.0002 -0.0174 0.0171 0.2755 0.0675 -0.0368 0.4602 0.5751 42 O23 2px 0.0005 0.0034 0.0027 -0.0052 0.0023 0.2226 0.0621 -0.0094 0.3465 0.5126 43 O23 2px -0.0019 0.0005 0.0003 -0.0242 0.0018 0.0149 0.0018 0.0035 -0.1848 0.3372 44 O23 2py 0.0012 0.0064 -0.0025 -0.0261 0.0164 0.4950 0.3568 -0.1126 -0.2281 -0.2411 45 O23 2py 0.0007 0.0076 -0.0016 -0.0076 -0.0003 0.3991 0.2937 -0.0523 -0.2102 -0.1844 46 O23 2py -0.0027 0.0010 -0.0001 -0.0407 0.0000 0.0315 0.0605 0.0477 -0.0170 -0.0671 47 N1 1s 0.0021 -0.0026 0.0010 0.0041 0.0002 0.0261 0.0053 0.1603 0.0697 -0.0719 48 N1 2px 0.0000 0.0018 -0.0004 -0.0063 -0.0001 -0.0592 -0.0130 -0.3842 -0.1733 0.1717 49 N1 2px -0.0010 0.0017 -0.0029 0.0000 -0.0145 -0.0421 -0.0070 -0.3331 -0.3012 0.2990 50 N1 2py 0.0000 0.0032 -0.0011 -0.0104 -0.0022 -0.1024 -0.0225 -0.6662 -0.3100 0.3179 51 N1 2py -0.0018 0.0018 -0.0008 -0.0074 0.0023 -0.0751 -0.0330 -0.5570 -0.3373 0.3215 52 N1 2pz 0.0000 0.0024 -0.0009 -0.0092 -0.0019 -0.0839 -0.0172 -0.5338 -0.2611 0.2548 53 N1 2pz -0.0022 0.0065 0.0000 -0.0055 -0.0020 -0.0824 -0.0200 -0.6567 -0.2668 0.2923 54 N2 1s 0.0010 -0.0007 -0.0018 0.0017 0.0015 0.0117 -0.0120 0.0672 -0.0881 0.0773 55 N2 2px -0.0004 -0.0012 -0.0023 0.0053 0.0032 0.0526 -0.0572 0.3196 -0.4433 0.3872 56 N2 2px 0.0004 -0.0003 -0.0028 0.0043 -0.0018 0.0364 -0.0559 0.2482 -0.5158 0.4502 57 N2 2pz 0.0003 0.0007 0.0017 -0.0042 -0.0020 -0.0374 0.0391 -0.2198 0.3218 -0.2727 58 N2 2pz -0.0007 0.0027 0.0025 -0.0028 -0.0007 -0.0364 0.0441 -0.2780 0.3424 -0.3146 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0619 -0.9769 -1.0260 -0.1873 -0.1547 -0.1428 -0.0897 -0.0709 -0.0413 -0.0121 1 FE 1s -0.0006 0.0002 0.0001 -0.0357 -0.0006 0.0163 -0.0546 0.0017 -0.0005 0.0030 2 FE 1s -0.0008 0.0006 0.0005 -0.0841 -0.0009 0.0277 -0.1242 0.0040 -0.0015 0.0072 3 FE 1s -0.0020 -0.0001 -0.0005 -0.0596 -0.0024 0.0668 -0.1141 0.0033 0.0003 0.0038 4 FE 1s 0.0497 -0.0034 0.0087 0.5416 0.0091 -0.1308 1.0569 -0.0087 0.0003 -1.2172 5 FE 1s -0.0098 0.0010 -0.0016 0.0575 -0.0188 0.7988 2.5962 -0.0769 0.0676 -0.2652 6 FE 1s -0.0027 0.0000 -0.0005 0.9372 0.0006 -0.4339 -1.7753 0.0395 -0.0282 0.3751 7 FE 2px -0.0003 -0.0026 0.0014 0.0001 0.0055 0.0001 0.0002 0.0048 0.0018 0.0006 8 FE 2px -0.0023 -0.0188 0.0098 0.0006 0.0403 0.0008 0.0014 0.0352 0.0130 0.0041 9 FE 2px -0.0004 0.0124 0.0036 -0.0001 -0.0186 -0.0010 0.0008 0.0274 0.0143 0.0022 10 FE 2px 0.0034 -0.0079 -0.0195 -0.0009 0.5459 0.0312 -0.0344 -1.0339 0.1474 -0.0362 11 FE 2px -0.0014 -0.0781 -0.0041 -0.0036 -1.8974 -0.0839 0.0578 1.4074 -0.7438 0.1227 12 FE 2pz 0.0009 0.0000 0.0002 0.0004 0.0003 -0.0054 0.0034 0.0001 0.0001 -0.0102 13 FE 2pz 0.0068 0.0000 0.0015 0.0027 0.0022 -0.0393 0.0247 0.0004 0.0008 -0.0743 14 FE 2pz 0.0030 0.0000 0.0006 0.0470 -0.0007 0.0202 0.0714 -0.0020 0.0018 -0.0279 15 FE 2pz -0.0216 0.0008 -0.0044 -0.4333 0.0117 -0.4518 -0.7123 0.0072 -0.0258 1.1064 16 FE 2pz 0.0140 -0.0005 0.0025 0.4320 -0.0854 2.3155 0.5359 0.0264 0.0625 -3.0766 17 FE 3d0 1.1958 -0.0379 0.2195 -0.0205 0.0009 -0.0278 -0.0297 0.0004 0.0037 -0.1080 18 FE 3d0 0.3675 -0.0109 0.0687 -0.0167 0.0001 -0.0061 -0.0290 0.0011 0.0015 -0.1307 19 FE 3d0 0.0198 -0.0005 0.0043 0.0984 0.0121 -0.3592 0.3601 -0.0195 -0.0214 1.4586 20 FE 3d1+ 0.1364 1.1261 -0.5473 -0.0011 0.0096 0.0009 -0.0031 -0.0397 0.0889 0.0039 21 FE 3d1+ 0.0384 0.3036 -0.1567 0.0011 -0.0326 -0.0020 0.0030 0.0485 0.0253 0.0033 22 FE 3d1+ -0.0042 -0.0998 0.0057 0.0036 0.2561 0.0086 0.0049 0.1892 -0.1242 -0.0379 23 FE 3d2+ 0.1844 -0.5825 -1.0998 0.0006 0.0235 0.0005 0.0014 0.0590 0.0435 0.0040 24 FE 3d2+ 0.0510 -0.1551 -0.3089 -0.0005 0.0163 0.0013 -0.0019 -0.0368 0.0525 0.0045 25 FE 3d2+ 0.0006 0.1243 0.0160 0.0021 -0.0887 -0.0098 0.0236 0.9233 -0.4413 -0.0533 26 FE 4f0 -0.0019 -0.0002 -0.0003 -0.0008 0.0000 0.0007 -0.0014 0.0006 0.0005 0.0040 27 FE 4f1+ -0.0001 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0003 0.0005 28 FE 4f2+ 0.0000 -0.0010 -0.0007 0.0001 0.0000 -0.0003 0.0000 -0.0011 -0.0027 -0.0009 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0011 -0.0006 -0.0004 -0.0004 0.0013 30 H1 1s 0.0176 -0.0384 0.0078 0.0148 -0.0027 -0.0217 0.0406 -0.0374 0.0456 -0.0021 31 H1 1s 0.0040 -0.0619 -0.0005 -0.0616 -0.0754 0.0264 -0.1678 0.3743 -0.2593 -0.1101 32 H2 1s 0.0404 0.0364 0.0030 0.0314 0.0064 -0.0448 0.0872 0.0356 -0.0479 -0.0099 33 H2 1s 0.0124 0.0616 0.0035 -0.1240 0.0750 0.0626 -0.3582 -0.3445 0.2400 -0.2467 34 O1 1s 0.0059 -0.0631 -0.0048 0.0394 -0.0362 -0.0403 0.0579 -0.0505 0.0349 -0.0301 35 O1 1s -0.0258 0.0971 0.0124 -0.1260 0.1997 0.1315 -0.2236 0.0482 -0.0316 0.0547 36 O1 2px 0.0269 -0.0875 0.0073 -0.0243 0.0596 0.0233 -0.0250 0.1034 -0.1038 -0.0241 37 O1 2px 0.0352 -0.0961 0.0082 0.0062 0.1174 0.0540 0.0160 0.0646 -0.1435 -0.0068 38 O1 2px 0.0139 0.0028 0.0041 0.2448 0.4409 -0.0712 0.6649 -1.8521 1.3916 -0.0902 39 O23 1s 0.0138 0.0624 0.0083 0.0817 0.0419 -0.0787 0.1226 0.0456 -0.0320 -0.0551 40 O23 1s -0.0504 -0.0942 -0.0268 -0.2613 -0.2176 0.2451 -0.4594 -0.0285 0.0249 0.1005 41 O23 2px -0.0050 -0.0250 -0.1348 0.0267 0.1086 -0.0179 0.0287 -0.0584 -0.1223 0.0254 42 O23 2px -0.0143 -0.0212 -0.1333 -0.0035 0.0753 -0.0480 -0.0125 -0.0972 -0.1810 0.0049 43 O23 2px -0.0095 0.0997 -0.0123 -0.2529 0.7384 0.1339 -0.7496 -0.3301 0.8983 -0.0547 44 O23 2py -0.0679 -0.0827 0.0678 0.0455 0.0107 -0.0393 0.0548 0.1524 -0.0549 0.0302 45 O23 2py -0.0824 -0.0936 0.0621 -0.0062 0.1011 -0.0846 -0.0174 0.1369 -0.0736 -0.0142 46 O23 2py -0.0274 -0.0521 0.0025 -0.4460 0.0578 0.1887 -1.3118 -1.8875 1.0749 0.1545 47 N1 1s -0.0013 -0.0209 0.0007 -0.0611 0.0228 -0.0313 -0.0721 0.0068 0.0107 -0.0268 48 N1 2px 0.0017 0.0620 -0.0093 0.0396 -0.1094 -0.0434 0.0818 -0.2020 -0.2627 -0.0833 49 N1 2px 0.0099 0.1197 0.0090 -0.0056 -0.0131 -0.2057 0.1210 -0.9700 -0.6215 -0.0937 50 N1 2py -0.0014 0.1070 0.0077 0.0700 0.0453 -0.0675 0.1452 0.0928 0.2506 -0.0797 51 N1 2py 0.0176 0.1620 0.0062 -0.0047 0.1914 -0.3567 0.2451 0.4764 0.6092 0.0149 52 N1 2pz 0.0161 0.0886 0.0012 0.0870 0.0052 0.1648 0.1503 -0.1036 -0.1241 0.4055 53 N1 2pz -0.0094 0.1358 0.0025 0.0538 0.0803 0.1645 0.1560 -0.3122 -0.3514 1.0387 54 N2 1s 0.0004 0.0209 -0.0009 -0.0306 -0.0204 -0.0167 -0.0357 -0.0026 -0.0132 -0.0152 55 N2 2px 0.0045 0.1236 0.0027 -0.0411 -0.0197 0.0378 -0.0853 -0.0116 0.0753 0.0342 56 N2 2px -0.0034 0.2012 0.0052 0.0038 0.1390 0.2116 -0.1448 -0.0544 0.2040 -0.0633 57 N2 2pz 0.0041 -0.0891 0.0028 0.0433 -0.0140 0.0790 0.0771 0.0948 0.1131 0.1925 58 N2 2pz -0.0092 -0.1353 -0.0060 0.0253 -0.0879 0.0675 0.0852 0.2955 0.3185 0.4866 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0092 0.0040 0.0532 0.0551 0.1261 0.1454 0.1829 0.2095 0.2199 0.2876 1 FE 1s 0.0004 -0.0083 -0.0087 0.1770 0.0011 -0.0111 0.0185 -0.0002 -0.0026 0.0012 2 FE 1s 0.0009 0.0145 -0.0167 0.3498 0.0055 -0.0714 0.0283 0.0004 -0.0053 0.0031 3 FE 1s 0.0009 -0.1491 -0.0315 0.6144 -0.0111 0.1910 0.0984 -0.0043 -0.0092 0.0014 4 FE 1s -0.0877 3.4279 0.2719 -4.2510 0.3887 -6.1572 1.3729 0.1263 -0.0083 0.0240 5 FE 1s -0.0047 -2.1045 -0.1793 3.3146 -0.1229 2.0007 -0.9239 -0.0385 0.0212 -0.0080 6 FE 1s 0.0203 0.1202 0.0249 -0.6130 -0.0232 0.2822 0.2557 -0.0036 -0.0045 -0.0017 7 FE 2px -0.0097 0.0002 -0.0031 -0.0001 -0.0276 -0.0014 -0.0004 0.0078 0.0008 0.0171 8 FE 2px -0.0710 0.0013 -0.0230 -0.0011 -0.2027 -0.0103 -0.0028 0.0570 0.0053 0.1264 9 FE 2px -0.0251 -0.0004 0.0110 0.0004 -0.1555 -0.0110 -0.0012 0.0529 0.0535 0.0825 10 FE 2px 0.5726 0.0050 0.0347 -0.0064 2.4480 0.1673 0.0169 -0.7964 -1.1305 0.1191 11 FE 2px -2.1119 -0.0087 -1.4503 -0.0525 0.0289 -0.0266 0.0103 0.0343 0.8265 -1.5190 12 FE 2pz -0.0009 0.0147 0.0000 0.0052 -0.0021 0.0297 0.0022 -0.0003 0.0007 -0.0001 13 FE 2pz -0.0063 0.1074 0.0000 0.0376 -0.0153 0.2176 0.0165 -0.0019 0.0052 -0.0005 14 FE 2pz -0.0016 0.0030 -0.0018 0.0404 -0.0086 0.1492 -0.0304 -0.0019 0.0048 -0.0022 15 FE 2pz 0.0787 -1.1040 0.0203 -0.9971 0.0407 -0.5248 -0.8219 -0.0150 -0.0350 0.0045 16 FE 2pz -0.2091 1.2973 0.0231 0.4417 0.0500 -0.5969 -0.0171 0.0131 0.0019 0.0008 17 FE 3d0 -0.0079 -0.1011 -0.0015 0.0521 0.0049 -0.0998 0.1396 0.0020 -0.0043 0.0008 18 FE 3d0 -0.0095 0.0068 0.0074 -0.0915 0.0064 -0.1159 0.2246 0.0051 -0.0078 -0.0004 19 FE 3d0 0.1167 -0.1822 -0.0847 1.1015 -0.0492 1.3004 -4.3599 -0.0577 0.1076 0.0009 20 FE 3d1+ -0.0360 0.0009 -0.0156 0.0033 -0.0677 -0.0075 0.0019 -0.0650 0.0839 -0.0833 21 FE 3d1+ -0.0326 0.0011 -0.0258 -0.0102 0.0991 0.0040 0.0010 -0.1310 0.0516 -0.0602 22 FE 3d1+ 0.6493 -0.0179 0.9314 0.0405 0.0910 0.0442 -0.0128 2.0823 0.3454 1.3793 23 FE 3d2+ -0.0438 0.0003 -0.0356 -0.0031 0.0387 0.0002 0.0024 -0.1532 0.0302 0.0748 24 FE 3d2+ -0.0520 0.0023 -0.0649 0.0009 -0.0661 -0.0044 -0.0005 -0.1516 -0.0602 0.0465 25 FE 3d2+ 0.9005 -0.0188 0.9675 0.0484 0.1892 0.0520 -0.0375 3.2029 -0.4150 -2.0628 26 FE 4f0 -0.0003 -0.0016 0.0000 0.0037 0.0010 -0.0014 -0.0010 0.0000 0.0000 0.0007 27 FE 4f1+ -0.0023 -0.0004 0.0034 -0.0006 -0.0015 0.0000 0.0004 0.0009 0.0056 0.0021 28 FE 4f2+ 0.0021 -0.0004 -0.0012 -0.0001 0.0024 -0.0001 -0.0005 -0.0026 -0.0039 -0.0054 29 FE 4f3+ 0.0007 0.0020 -0.0001 0.0009 -0.0001 -0.0062 0.0020 -0.0007 0.0001 0.0004 30 H1 1s -0.0080 0.0718 0.0428 -0.0583 0.0099 0.0755 -0.0352 -0.0146 0.1764 -0.0237 31 H1 1s -0.1857 0.1940 0.0847 -0.4403 0.1752 0.8193 -0.1330 0.0981 2.3476 -0.7478 32 H2 1s 0.0070 0.1473 -0.0330 -0.1243 -0.0227 0.1576 -0.0804 0.0095 -0.1741 0.0211 33 H2 1s 0.1540 0.4560 -0.0255 -0.9131 -0.3197 1.6881 -0.3702 -0.1630 -2.3596 0.7242 34 O1 1s 0.0413 0.0213 0.0355 -0.0695 0.0449 0.0721 0.0272 -0.0232 0.0382 -0.0771 35 O1 1s -0.0911 -0.0536 -0.1164 0.2673 -0.5188 -0.6520 -0.0924 0.0919 -0.3500 1.1391 36 O1 2px 0.0103 -0.0820 -0.0675 -0.0714 0.0229 0.0242 0.0204 -0.0534 -0.2178 0.0450 37 O1 2px 0.0463 -0.1756 -0.1681 -0.0274 0.0977 0.0292 -0.0514 -0.2083 -0.7157 0.0123 38 O1 2px 0.7671 0.8797 0.7533 0.4517 -0.2965 -1.2793 -0.3690 -0.4848 -2.0481 2.1345 39 O23 1s -0.0489 0.0423 -0.0237 -0.1461 -0.0611 0.1399 0.0514 0.0211 -0.0344 0.0756 40 O23 1s 0.1070 -0.1167 0.0761 0.5624 0.6410 -1.2259 -0.1512 -0.0647 0.3279 -1.1154 41 O23 2px -0.1294 0.0822 -0.1547 0.0609 -0.0171 -0.0190 -0.0269 0.2146 -0.1020 0.0801 42 O23 2px -0.2035 0.1805 -0.3221 0.0046 0.0584 -0.0015 0.0351 0.5470 -0.2890 0.0529 43 O23 2px 2.4631 -0.8367 2.9910 -0.3064 -1.1703 1.2818 0.2899 1.4013 -1.7274 1.1197 44 O23 2py 0.0930 0.1408 0.0003 0.1185 0.0471 -0.0354 -0.0390 -0.1903 -0.2045 0.0077 45 O23 2py 0.1703 0.3119 -0.0072 0.0336 0.0917 -0.0206 0.0739 -0.5646 -0.6914 -0.0156 46 O23 2py -0.5383 -1.4122 -0.8327 -0.7996 0.0251 2.2568 0.5858 -1.4509 -1.4231 1.7829 47 N1 1s -0.0200 0.1040 -0.0288 0.0749 -0.0649 0.0318 0.0356 0.0079 -0.0058 -0.0727 48 N1 2px 0.3569 -0.0823 -0.1501 -0.1252 -0.1584 -0.0534 -0.0705 -0.1423 0.1043 0.0312 49 N1 2px 1.0044 -0.2228 -0.7798 -0.4546 -0.5876 -0.3992 -0.9636 -1.8818 0.6327 1.0158 50 N1 2py 0.0218 -0.1396 -0.0476 -0.2075 0.1236 -0.0603 -0.1280 0.1009 -0.0715 -0.0998 51 N1 2py 0.3330 -0.3976 0.1720 -0.7157 1.2834 -0.4693 -1.7222 1.3359 -0.3004 -0.0454 52 N1 2pz -0.0638 -0.0192 0.2358 -0.2037 -0.0313 -0.0094 0.2858 -0.0537 -0.1047 -0.1419 53 N1 2pz -0.2211 -0.2025 0.9257 -1.2832 0.4407 -0.6592 2.4198 -0.7067 -0.3929 0.0902 54 N2 1s 0.0164 0.0508 0.0256 0.0389 0.0617 0.0227 0.0193 -0.0076 0.0068 0.0736 55 N2 2px 0.2055 0.0840 -0.1320 0.1109 0.0191 0.0412 0.0742 0.0171 -0.0144 -0.0670 56 N2 2px 0.7796 0.2311 -0.2899 0.3924 0.7278 0.3897 1.0010 0.2341 0.0227 0.4626 57 N2 2pz 0.1043 -0.0063 -0.2268 -0.1185 0.0254 -0.0013 0.1458 0.0581 0.1003 0.1389 58 N2 2pz 0.3142 -0.0882 -0.8426 -0.6999 -0.4150 -0.3651 1.2072 0.7547 0.3145 -0.0901 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3391 0.6502 0.7796 0.8320 0.9061 1.1448 1.1941 1.2347 1.2770 1 FE 1s 0.1183 0.0450 0.0006 0.0016 0.0001 -0.0007 -0.0133 -0.0003 -0.0012 2 FE 1s 0.2266 0.1866 0.0052 0.0706 0.0027 -0.0052 -0.0319 -0.0013 -0.0064 3 FE 1s 0.4878 -0.2353 -0.0129 -0.2768 -0.0097 0.0100 -0.0563 0.0020 0.0109 4 FE 1s -3.6651 2.3094 0.0554 0.0311 -0.0103 0.0094 1.8837 -0.0283 -0.0302 5 FE 1s -0.2158 -0.4404 -0.0121 -0.0259 -0.0003 0.0217 0.4510 0.0067 0.0423 6 FE 1s 0.3139 -0.2128 -0.0032 -0.0024 0.0006 -0.0064 -0.2442 -0.0009 -0.0116 7 FE 2px -0.0001 0.0006 -0.0267 0.0009 -0.0141 -0.0122 -0.0001 -0.0148 0.0033 8 FE 2px -0.0009 0.0049 -0.2010 0.0066 -0.1071 -0.0935 -0.0010 -0.1138 0.0255 9 FE 2px 0.0032 -0.0043 0.1222 -0.0039 0.0511 0.0964 0.0003 0.0855 -0.0074 10 FE 2px -0.0289 0.0074 -0.0748 -0.0005 0.0883 -0.8465 -0.0013 0.0241 0.3774 11 FE 2px 0.0094 -0.0085 0.6068 -0.0347 0.6371 0.4567 0.0161 0.3091 -0.7235 12 FE 2pz -0.0186 0.0384 0.0006 -0.0019 -0.0003 -0.0003 -0.0056 0.0000 0.0000 13 FE 2pz -0.1369 0.2876 0.0043 -0.0145 -0.0020 -0.0020 -0.0434 -0.0003 -0.0003 14 FE 2pz -0.1803 -0.1412 0.0008 0.1221 0.0061 0.0016 0.0442 0.0007 -0.0011 15 FE 2pz 2.6420 -0.0569 -0.0115 -0.0998 -0.0009 -0.0146 -0.9293 0.0070 -0.0010 16 FE 2pz -0.3316 -0.5083 -0.0140 -0.7543 -0.0302 0.0023 0.1073 0.0154 0.0442 17 FE 3d0 0.0321 -0.2257 0.0049 0.8310 0.0355 0.0024 0.1041 -0.0010 0.0058 18 FE 3d0 0.1424 0.3704 -0.0118 -1.5631 -0.0647 -0.0025 -0.1265 0.0004 -0.0105 19 FE 3d0 -1.8059 -0.6668 0.0221 2.0368 0.0813 -0.0091 -0.2335 0.0224 0.0390 20 FE 3d1+ 0.0049 -0.0042 0.3380 0.0156 -0.4530 -0.5342 0.0182 0.0401 -0.1813 21 FE 3d1+ -0.0085 0.0125 -1.0319 -0.0242 0.8208 1.2961 -0.0403 -0.0786 0.3784 22 FE 3d1+ 0.0216 -0.0207 1.0870 0.0207 -0.7505 -0.1941 0.0149 0.4895 -0.1947 23 FE 3d2+ -0.0013 -0.0019 0.0599 0.0242 -0.6167 0.4972 -0.0183 0.1092 0.1550 24 FE 3d2+ 0.0008 0.0022 0.1402 -0.0626 1.4343 -1.1805 0.0432 -0.2492 -0.3863 25 FE 3d2+ 0.0087 0.0040 -0.5560 0.0977 -2.0512 0.7135 -0.0336 0.7453 0.2587 26 FE 4f0 0.0062 -0.0042 0.0005 0.0107 0.0007 0.0005 -0.0013 0.0005 -0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0027 0.0030 0.0000 0.0000 -0.0067 28 FE 4f2+ 0.0002 0.0000 -0.0005 0.0000 -0.0035 -0.0075 0.0001 -0.0060 0.0020 29 FE 4f3+ 0.0043 0.0004 -0.0003 -0.0014 0.0001 0.0001 0.0001 -0.0006 0.0001 30 H1 1s 0.0329 0.0811 0.1699 -0.0911 0.0335 -0.4066 0.7490 0.0674 0.7799 31 H1 1s 1.4891 -0.3355 -0.1563 0.1021 0.2319 1.1246 -1.3327 -0.0412 -1.5954 32 H2 1s 0.0582 0.1695 -0.1691 -0.1732 -0.0507 0.4563 1.5548 -0.0883 -0.7264 33 H2 1s 2.8743 -0.6693 0.1360 0.2341 -0.2053 -1.2072 -2.7996 0.0818 1.5475 34 O1 1s -0.0271 -0.0143 0.0192 0.0139 -0.0007 -0.1736 0.0229 -0.0150 0.0285 35 O1 1s -0.0558 -0.0407 0.2459 -0.1259 0.0801 -0.0516 0.2089 -0.0166 0.3384 36 O1 2px -0.2480 0.0873 0.0875 -0.0353 -0.0658 -0.0257 -0.2392 0.0634 -0.3748 37 O1 2px -0.7375 0.0356 0.1238 0.1003 0.0159 -0.5058 0.2246 -0.1413 0.2629 38 O1 2px -1.4799 0.2653 0.0131 0.1442 -0.0659 -1.0382 0.7702 -0.1361 1.1207 39 O23 1s -0.0572 -0.0285 -0.0181 0.0287 0.0017 0.1741 0.0367 0.0141 -0.0316 40 O23 1s -0.1029 -0.0647 -0.2556 -0.2294 -0.0951 0.0718 0.4480 0.0124 -0.3173 41 O23 2px 0.2466 -0.0878 -0.2304 0.0327 0.2142 -0.0390 0.2660 0.0459 -0.1601 42 O23 2px 0.7206 -0.0358 0.3415 -0.1004 -0.1902 -0.1416 -0.2356 0.0252 0.1122 43 O23 2px 1.4459 -0.2608 -0.6040 -0.0660 -1.5095 -0.4784 -0.8293 0.0086 0.9184 44 O23 2py 0.4255 -0.1596 0.2282 0.0695 -0.1939 0.0143 0.4562 0.0377 -0.3310 45 O23 2py 1.2370 -0.0517 -0.0710 -0.1797 0.1173 -0.5097 -0.4034 -0.1704 0.2640 46 O23 2py 2.4938 -0.4611 0.3297 -0.2820 0.7868 -0.9695 -1.3803 -0.1459 0.7116 47 N1 1s -0.0289 0.1314 -0.1201 0.0462 -0.0501 -0.0188 -0.0027 -0.0136 0.0115 48 N1 2px -0.0868 -0.5761 0.0216 -0.1544 0.2298 0.0161 -0.0193 1.3060 -0.7843 49 N1 2px 0.0342 0.5199 -0.7895 0.3808 0.2598 0.0209 -0.1278 -1.2459 0.6814 50 N1 2py -0.1517 -1.0058 0.6758 -0.2672 0.1619 0.3798 -0.0772 -1.0475 -0.0033 51 N1 2py 0.0618 0.8860 -0.7171 0.7091 -0.7137 -0.0757 -0.2101 0.8658 0.2942 52 N1 2pz -0.0785 -0.5113 0.3824 -0.2582 0.2086 0.2690 0.2160 0.5644 0.5484 53 N1 2pz 0.7568 1.4898 -0.7926 -0.0332 -0.1886 -0.1427 -0.0090 -0.5382 -0.2218 54 N2 1s -0.0143 0.0628 0.1239 0.0179 0.0530 0.0193 -0.0011 0.0133 -0.0134 55 N2 2px 0.0875 0.5648 0.6256 0.1277 0.2738 0.3460 0.0285 -0.2373 -0.3464 56 N2 2px -0.0412 -0.4903 -1.0556 -0.3522 -0.5338 -0.0446 0.1079 0.1075 0.5667 57 N2 2pz -0.0373 -0.2472 -0.3971 -0.1100 -0.2254 -0.2634 0.1169 -0.5365 -0.4535 58 N2 2pz 0.3960 0.7265 0.8198 -0.0418 0.1852 0.1420 0.0059 0.4932 0.0997 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1163 -1.5407 -0.9142 -0.7970 -0.7470 -0.7154 -1.0266 -1.0030 -0.1554 -0.0710 1 FE 2py -0.1580 -0.0091 0.0130 -0.0119 -0.0039 -0.0001 -0.0009 0.0024 0.0056 -0.0048 2 FE 2py -1.0475 -0.0639 0.0924 -0.0848 -0.0278 -0.0006 -0.0068 0.0175 0.0405 -0.0346 3 FE 2py -0.5510 -0.0198 0.0316 -0.0682 -0.0457 -0.0038 -0.0038 -0.0120 -0.0185 -0.0266 4 FE 2py -0.0049 0.0472 -0.0738 0.1137 0.0538 0.0033 0.0184 0.0067 0.5388 1.0386 5 FE 2py -0.0002 -0.0025 -0.0063 0.2323 0.2012 0.0198 0.0094 0.0703 -1.8902 -1.4562 6 FE 3d2- -0.0007 -0.0204 0.0441 0.0865 -0.0378 -0.0086 -1.1597 -0.5149 -0.0225 0.0545 7 FE 3d2- -0.0005 -0.0176 0.0190 0.0842 -0.0148 -0.0053 -0.3110 -0.1306 -0.0162 -0.0381 8 FE 3d2- 0.0012 -0.0078 0.0451 0.1809 0.1368 0.0123 0.0260 0.1126 0.0869 0.9318 9 FE 3d1- -0.0012 -0.0322 0.1205 0.0523 0.0757 0.0093 0.4950 -1.1726 0.0084 0.0421 10 FE 3d1- -0.0005 -0.0310 0.0643 0.0699 0.0871 0.0101 0.1360 -0.3021 -0.0333 -0.0471 11 FE 3d1- -0.0017 0.0009 0.0283 0.1502 0.1387 0.0141 -0.0012 0.0937 0.2550 -0.1852 12 FE 4f3- 0.0019 0.0001 0.0000 0.0003 0.0009 -0.0035 0.0000 0.0002 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0024 -0.0012 0.0038 0.0005 -0.0007 -0.0009 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0012 -0.0036 0.0002 -0.0001 -0.0001 -0.0004 -0.0003 -0.0002 0.0012 15 H2 1s -0.0003 -0.1711 -0.3309 -0.0129 0.0698 0.0093 0.0040 -0.0581 0.0081 -0.0691 16 H2 1s -0.0012 -0.0209 -0.1371 -0.1636 -0.0839 -0.0062 -0.0086 -0.0975 0.1302 0.6379 17 O1 2py -0.0007 0.0037 -0.0638 0.2474 -0.3307 -0.4176 0.0743 -0.0150 0.0507 0.0702 18 O1 2py -0.0016 0.0011 -0.0488 0.1924 -0.2861 -0.3535 0.0733 -0.0197 0.0081 0.0836 19 O1 2py -0.0002 0.0008 -0.0100 -0.1097 -0.1671 -0.1067 0.0000 -0.0590 0.3553 -0.3509 20 O23 1s -0.0067 0.6255 -0.0936 -0.0480 0.0183 0.0041 -0.0156 -0.1013 0.0675 -0.0883 21 O23 1s 0.0104 -0.7362 0.1685 -0.0261 -0.1722 -0.0232 0.0357 0.1544 -0.3590 0.0773 22 O23 2px 0.0040 0.0233 0.4034 -0.2259 0.3553 -0.5639 -0.0626 0.0796 0.0095 -0.1559 23 O23 2px 0.0033 0.0020 0.3334 -0.2063 0.2839 -0.4784 -0.0605 0.0910 0.0977 -0.1390 24 O23 2px 0.0001 0.0104 0.0631 -0.0103 0.0922 -0.1366 -0.0011 0.0483 0.0624 1.9600 25 O23 2py 0.0054 0.0471 0.5635 0.1854 -0.3495 0.3057 0.0401 0.1080 0.1196 -0.1276 26 O23 2py 0.0020 0.0056 0.4730 0.0965 -0.3361 0.2546 0.0416 0.1184 0.1875 -0.0700 27 O23 2py 0.0000 0.0191 0.0887 -0.2180 -0.2468 0.0602 -0.0022 -0.0339 0.8068 2.6584 28 N1 1s -0.0028 -0.0015 0.0107 0.1548 0.1176 0.0109 0.0007 0.0319 0.0369 -0.0061 29 N1 2px 0.0019 0.0005 -0.0251 -0.3947 -0.2987 -0.0324 -0.0135 -0.0953 0.0424 -0.0897 30 N1 2px 0.0014 0.0042 -0.0323 -0.4139 -0.3000 -0.0242 -0.0125 -0.1467 0.1769 -0.4668 31 N1 2py 0.0031 0.0020 -0.0441 -0.6754 -0.5076 -0.0439 -0.0107 -0.1657 -0.0621 0.0845 32 N1 2py 0.0048 -0.0093 -0.0388 -0.8327 -0.6209 -0.0582 -0.0282 -0.2772 0.1839 0.4004 33 N1 2pz 0.0027 0.0007 -0.0334 -0.5685 -0.4137 -0.0373 -0.0062 -0.1378 0.0193 0.1653 34 N1 2pz 0.0032 -0.0009 -0.0401 -0.6029 -0.4814 -0.0457 -0.0218 -0.2115 0.1474 0.5122 35 N2 2py -0.0001 0.0006 -0.0003 0.0035 0.0059 -0.0021 0.0063 -0.0004 -0.0656 0.1164 36 N2 2py 0.0013 -0.0084 0.0087 -0.0584 -0.0517 -0.0037 -0.0033 -0.0116 -0.0554 0.5924 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0416 -0.0095 -0.0017 0.0525 0.0727 0.1249 0.2105 0.2164 0.2859 0.7780 1 FE 2py -0.0019 -0.0099 -0.0013 -0.0034 0.0001 0.0277 0.0078 -0.0006 0.0172 0.0271 2 FE 2py -0.0140 -0.0720 -0.0094 -0.0249 0.0008 0.2031 0.0576 -0.0045 0.1268 0.2042 3 FE 2py -0.0153 -0.0261 -0.0039 0.0100 -0.0005 0.1542 0.0530 -0.0524 0.0820 -0.1245 4 FE 2py -0.1058 0.5819 0.0750 0.0457 0.0012 -2.4474 -0.8148 1.1246 0.1148 0.0756 5 FE 2py 0.7278 -2.0649 -0.2291 -1.4675 0.0514 -0.0471 0.0573 -0.8405 -1.5193 -0.6154 6 FE 3d2- 0.0431 0.0428 0.0058 0.0339 -0.0007 0.0376 0.1471 0.0315 -0.0719 0.0519 7 FE 3d2- 0.0489 0.0524 0.0074 0.0661 -0.0024 -0.0641 0.1526 -0.0589 -0.0466 0.1547 8 FE 3d2- -0.3883 -0.9026 -0.1177 -0.9915 0.0374 0.1739 -3.2002 -0.4518 2.0562 -0.5797 9 FE 3d1- -0.0829 -0.0362 -0.0056 -0.0155 0.0003 0.0651 -0.0609 -0.0821 -0.0800 -0.3275 10 FE 3d1- -0.0255 -0.0321 -0.0041 -0.0247 0.0002 -0.1011 -0.1294 -0.0531 -0.0617 1.0207 11 FE 3d1- 0.1045 0.6403 0.0780 0.9441 -0.0361 -0.0826 2.0827 -0.3044 1.3871 -1.0769 12 FE 4f3- -0.0006 0.0000 0.0021 -0.0003 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0019 -0.0003 0.0004 -0.0008 0.0024 0.0025 -0.0041 0.0058 -0.0006 14 FE 4f1- 0.0001 -0.0023 -0.0003 0.0015 0.0000 0.0019 0.0002 -0.0062 0.0018 -0.0040 15 H2 1s 0.0787 0.0165 0.0032 -0.0695 0.0032 0.0250 0.0181 0.3070 0.0381 0.2967 16 H2 1s -0.3992 0.2969 0.0312 -0.1316 0.0124 0.3928 -0.2728 4.0719 1.2599 -0.2528 17 O1 2py 0.0497 -0.0798 -0.0758 -0.0768 0.0698 0.0201 0.1613 -0.0056 0.0376 0.1757 18 O1 2py 0.0761 -0.1285 -0.1595 -0.1561 0.2120 -0.0051 0.4418 -0.0491 0.0330 -0.1841 19 O1 2py -0.1766 1.2722 0.8112 1.7093 -1.3774 0.6176 1.1048 0.4747 0.0473 0.4053 20 O23 1s 0.0566 -0.0746 -0.0087 -0.0564 0.0022 0.0881 0.0391 0.0649 0.1349 0.0334 21 O23 1s -0.0495 0.1680 0.0239 0.1904 -0.0090 -0.9649 -0.1299 -0.6016 -1.9515 0.4324 22 O23 2px 0.0452 0.1036 -0.1047 0.0115 0.1154 -0.0413 -0.1919 0.1956 0.0053 -0.2306 23 O23 2px 0.0608 0.2002 -0.2283 0.0071 0.3538 -0.0842 -0.5704 0.6643 -0.0213 0.0643 24 O23 2px -0.9819 -0.6789 1.0646 -0.9569 -2.2316 -0.1846 -1.4367 1.3920 1.7902 -0.3582 25 O23 2py 0.1763 -0.0293 0.0665 -0.1487 -0.0604 -0.0285 -0.0068 0.3277 0.0854 -0.0401 26 O23 2py 0.2545 -0.0112 0.1486 -0.3414 -0.1886 -0.1521 -0.1123 1.0542 0.0281 -0.2684 27 O23 2py -2.0587 1.8369 -0.4809 2.0449 1.2403 0.8930 -0.2671 3.3499 3.1981 0.2020 28 N1 1s -0.0221 -0.0309 -0.0042 -0.0470 0.0018 0.1085 0.0136 0.0104 -0.1270 0.2135 29 N1 2px -0.2549 -0.0184 0.3505 -0.0410 0.3107 -0.1196 0.0997 0.0755 -0.0971 -0.6951 30 N1 2px -0.6440 0.1986 1.0513 0.2171 1.2781 -1.2313 1.3390 0.3420 -0.0455 0.7511 31 N1 2py -0.0182 0.4170 -0.1543 -0.2241 -0.1705 0.0242 -0.0255 -0.0184 -0.0799 -0.8377 32 N1 2py -0.0728 1.4536 -0.4176 -0.6385 -0.7225 -0.8040 -0.3232 -0.2524 0.9586 1.6670 33 N1 2pz 0.2167 -0.1579 -0.0182 0.3935 -0.0125 0.0494 -0.0998 0.1748 -0.2437 -0.6850 34 N1 2pz 0.6160 -0.4958 -0.0578 1.4937 -0.0512 -0.7260 -1.2874 0.5764 0.1520 1.4080 35 N2 2py 0.2004 0.1508 0.2242 -0.0540 0.1827 0.1164 -0.1001 -0.0755 0.0444 0.1812 36 N2 2py 0.4874 0.3431 0.6379 -0.4165 0.7691 0.6683 -1.3258 -0.4274 0.5207 0.1862 Orbital 21 22 23 24 25 26 Energy 0.9083 1.1452 1.2360 1.2642 1.2738 1.2934 1 FE 2py 0.0140 -0.0120 -0.0150 -0.0003 0.0044 -0.0004 2 FE 2py 0.1057 -0.0918 -0.1151 -0.0027 0.0345 -0.0034 3 FE 2py -0.0517 0.0953 0.0882 0.0055 -0.0153 0.0008 4 FE 2py -0.0805 -0.8486 0.0243 -0.0136 0.3883 -0.0120 5 FE 2py -0.6327 0.4612 0.2806 0.0075 -0.7324 0.0308 6 FE 3d2- -0.6058 -0.4941 -0.1104 0.0056 -0.1605 0.0044 7 FE 3d2- 1.4254 1.1848 0.2571 -0.0120 0.3998 -0.0128 8 FE 3d2- -2.0353 -0.7184 -0.7408 -0.0518 -0.2572 0.0386 9 FE 3d1- 0.4557 -0.5220 0.0358 -0.0142 -0.1887 0.0199 10 FE 3d1- -0.8473 1.2838 -0.0663 0.0420 0.3932 -0.0483 11 FE 3d1- 0.7638 -0.1875 0.4852 0.0178 -0.2179 0.0197 12 FE 4f3- 0.0000 -0.0005 0.0006 -0.0187 0.0008 0.0009 13 FE 4f2- -0.0037 0.0075 0.0060 -0.0005 -0.0021 0.0011 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0001 -0.0069 0.0001 15 H2 1s 0.0628 0.7555 -0.1578 -0.0428 -1.3257 0.0869 16 H2 1s 0.3937 -2.0345 0.1358 0.0558 2.7905 -0.1819 17 O1 2py -0.1630 -0.0243 0.0047 0.5129 -0.0096 -0.1438 18 O1 2py 0.1256 0.0762 0.0732 -0.6705 0.0088 0.1700 19 O1 2py 0.9777 0.0418 0.0322 0.5730 0.2494 0.0674 20 O23 1s -0.0047 0.3054 0.0246 0.0106 -0.0482 -0.0040 21 O23 1s 0.1459 0.1128 0.0106 -0.0124 -0.5818 0.0305 22 O23 2px 0.2042 0.0110 0.0263 0.9998 -0.3852 -0.2957 23 O23 2px -0.1228 -0.5108 -0.1606 -1.3655 0.3209 0.3844 24 O23 2px -0.7783 -0.9571 -0.1619 1.0385 0.7246 0.0990 25 O23 2py 0.0168 -0.0377 0.0978 -0.5896 -0.5549 0.2221 26 O23 2py 0.0538 -0.7213 -0.1925 0.7653 0.4024 -0.2508 27 O23 2py 0.5947 -1.5842 -0.1217 -0.5754 1.8262 -0.1899 28 N1 1s 0.0877 -0.0330 -0.0217 0.0025 0.0223 -0.0028 29 N1 2px -0.1652 0.3845 -1.0873 0.3792 0.1141 1.3050 30 N1 2px 0.7279 -0.0692 0.9041 -0.3750 0.2187 -1.0743 31 N1 2py -0.4298 0.4620 0.0847 -0.2703 -0.7350 -0.7680 32 N1 2py 0.5907 -0.0540 -0.2233 0.2911 0.9956 0.5839 33 N1 2pz -0.3771 0.4538 0.9993 0.0386 0.7812 0.0326 34 N1 2pz 0.3097 -0.2448 -0.9129 -0.0449 -0.1844 -0.0431 35 N2 2py -0.0712 -0.0984 0.8992 0.2500 -0.3892 0.7994 36 N2 2py -0.3368 0.0292 -0.8210 -0.2747 0.2509 -0.6187 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6851 -3.1214 -3.1127 -0.8778 -0.7858 -0.7780 -0.7525 -0.7057 -1.0466 -1.0001 1 FE 1s -0.6130 -0.0005 -0.0004 -0.0961 0.0002 0.0026 -0.0176 -0.0004 0.0011 0.0056 2 FE 1s -1.0867 0.0008 0.0000 -0.2021 0.0007 0.0055 -0.0388 -0.0010 0.0018 0.0082 3 FE 1s -0.7214 -0.0073 -0.0032 -0.1917 0.0008 0.0053 -0.0396 -0.0005 0.0055 0.0321 4 FE 1s -0.0272 0.0192 0.0079 0.1363 -0.0696 -0.0044 0.5299 0.0040 -0.0280 -0.1692 5 FE 1s 0.0261 0.0157 0.0067 0.2352 0.1676 -0.0045 -1.1968 -0.0025 0.0152 0.0937 6 FE 1s 0.0003 0.0048 0.0019 -0.0994 -0.0130 0.0026 0.0753 0.0001 -0.0017 -0.0107 7 FE 2px 0.0000 0.0543 -0.1483 0.0003 -0.0183 -0.0065 -0.0025 0.0025 -0.0003 0.0000 8 FE 2px 0.0003 0.3599 -0.9836 0.0021 -0.1313 -0.0466 -0.0177 0.0179 -0.0023 0.0003 9 FE 2px 0.0002 0.1897 -0.5188 -0.0002 -0.0538 -0.0536 -0.0075 -0.0081 -0.0036 0.0006 10 FE 2px 0.0002 0.0010 -0.0011 -0.0075 0.1907 -0.0824 0.0254 -0.1006 -0.0022 0.0003 11 FE 2px -0.0002 -0.0005 0.0012 0.0092 0.1260 0.4176 0.0179 0.1047 0.0214 -0.0035 12 FE 2pz 0.0000 0.1482 0.0542 -0.0048 -0.0021 0.0001 0.0140 0.0000 0.0002 0.0011 13 FE 2pz 0.0001 0.9829 0.3596 -0.0338 -0.0148 0.0008 0.1002 0.0001 0.0012 0.0076 14 FE 2pz -0.0004 0.5219 0.1910 -0.0655 -0.0146 0.0017 0.0949 0.0001 -0.0012 -0.0066 15 FE 2pz 0.0054 -0.0176 -0.0075 0.3738 0.0974 -0.0091 -0.6429 -0.0022 0.0240 0.1461 16 FE 2pz -0.0057 -0.0086 -0.0035 0.2287 0.0096 -0.0063 -0.0239 0.0003 0.0014 0.0087 17 FE 3d0 -0.0013 -0.0010 -0.0004 -0.0287 0.0110 -0.0006 -0.0760 0.0057 -0.2044 -1.2337 18 FE 3d0 -0.0017 0.0049 0.0019 -0.0245 0.0023 0.0000 -0.0170 0.0015 -0.0682 -0.4151 19 FE 3d0 -0.0040 0.0121 0.0048 -0.3200 -0.0765 0.0078 0.5000 0.0008 -0.0135 -0.0840 20 FE 3d1+ -0.0001 0.0004 -0.0015 0.0054 -0.0692 0.1203 -0.0088 -0.8983 -0.8595 0.1379 21 FE 3d1+ -0.0001 0.0006 -0.0017 0.0045 -0.0251 0.1263 -0.0029 -0.2674 -0.2760 0.0444 22 FE 3d1+ -0.0003 0.0005 -0.0025 0.0112 0.0439 0.4367 0.0070 0.2161 0.0366 -0.0053 23 FE 3d2+ 0.0000 -0.0003 0.0007 -0.0054 0.0885 -0.0954 0.0106 0.8782 -0.8678 0.1475 24 FE 3d2+ -0.0007 -0.0001 0.0003 -0.0051 0.0395 -0.0932 0.0045 0.2557 -0.2745 0.0475 25 FE 3d2+ 0.0002 -0.0006 0.0020 -0.0016 0.0618 0.0206 0.0084 -0.0253 0.0034 -0.0003 26 FE 4f0 0.0003 0.0005 0.0002 0.0012 -0.0003 0.0012 0.0036 0.0002 0.0000 -0.0005 27 FE 4f1+ 0.0000 0.0004 -0.0009 -0.0005 -0.0007 0.0004 0.0003 0.0006 0.0001 0.0000 28 FE 4f2+ 0.0000 0.0002 0.0005 0.0008 -0.0028 -0.0002 -0.0009 0.0005 0.0000 0.0001 29 FE 4f3+ 0.0000 -0.0002 -0.0005 0.0011 -0.0004 -0.0001 0.0032 0.0000 -0.0001 -0.0007 30 O1 2pz -0.0003 -0.0007 -0.0040 0.1576 0.4080 -0.1437 0.3316 -0.1063 0.0055 -0.0476 31 O1 2pz 0.0005 -0.0005 -0.0040 0.1295 0.3448 -0.0821 0.2717 -0.1072 0.0055 -0.0424 32 O1 2pz -0.0015 0.0028 0.0004 -0.1850 -0.0489 -0.2081 0.3522 -0.0812 -0.0226 -0.0398 33 O23 2pz -0.0015 -0.0054 0.0022 0.3602 -0.5061 0.1254 0.4832 0.1077 -0.0287 -0.0890 34 O23 2pz 0.0001 -0.0044 0.0021 0.2932 -0.4253 0.0670 0.3919 0.1081 -0.0261 -0.0785 35 O23 2pz -0.0033 0.0050 0.0026 -0.3524 -0.1075 0.2203 0.7026 0.0823 0.0022 -0.0864 36 N1 1s -0.0022 0.0029 -0.0005 0.1179 0.0445 0.1074 -0.0947 0.0209 0.0047 0.0067 37 N1 2px 0.0000 -0.0019 0.0002 -0.2876 -0.0993 -0.2611 0.2363 -0.0611 -0.0239 -0.0100 38 N1 2px 0.0008 -0.0015 0.0015 -0.2810 -0.2105 -0.4904 0.2423 -0.1616 -0.0292 -0.0210 39 N1 2py 0.0001 -0.0033 0.0006 -0.4972 -0.2014 -0.4630 0.4048 -0.1049 -0.0119 -0.0224 40 N1 2py 0.0012 -0.0024 0.0017 -0.4794 -0.1705 -0.4348 0.4466 -0.1435 -0.0331 -0.0389 41 N1 2pz 0.0000 -0.0025 0.0006 -0.4040 -0.1615 -0.3803 0.3146 -0.0844 -0.0249 -0.0323 42 N1 2pz 0.0020 -0.0052 0.0001 -0.4382 -0.1794 -0.4650 0.4001 -0.1593 -0.0306 -0.0186 43 N2 1s -0.0010 0.0007 0.0018 0.0551 -0.0199 -0.1121 -0.0536 -0.0210 -0.0029 0.0043 44 N2 2px 0.0004 0.0010 0.0024 0.2682 -0.1025 -0.5543 -0.2661 -0.1219 -0.0155 0.0167 45 N2 2px -0.0001 0.0000 0.0032 0.2560 -0.1234 -0.6441 -0.2911 -0.2061 -0.0311 0.0305 46 N2 2pz -0.0003 -0.0005 -0.0017 -0.1884 0.0789 0.3961 0.1808 0.0847 0.0162 -0.0210 47 N2 2pz 0.0006 -0.0018 -0.0027 -0.2024 0.0780 0.4821 0.2249 0.1599 0.0250 -0.0155 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1796 -0.1375 -0.1045 -0.0347 -0.0266 -0.0019 -0.0002 0.0680 0.0838 0.1356 1 FE 1s -0.0150 -0.0001 -0.0099 0.0006 -0.0057 0.0303 -0.0110 0.1704 -0.0006 0.0029 2 FE 1s -0.0301 -0.0002 -0.0173 -0.0001 0.0022 0.0672 -0.0239 0.3259 -0.0011 0.0054 3 FE 1s -0.0489 -0.0004 -0.0441 0.0070 -0.0722 0.0812 -0.0317 0.6389 -0.0018 0.0119 4 FE 1s 0.4299 0.0060 0.5259 -0.0883 0.9748 0.5798 -0.1506 -4.5565 0.0182 -0.0815 5 FE 1s -6.6803 0.0451 -7.7508 -0.6836 5.6632 -12.5772 4.4050 1.5939 -0.3394 0.0246 6 FE 1s 0.9029 -0.0162 -8.2304 -0.3917 3.2888 -4.2980 1.5024 0.3317 -0.0282 -0.0088 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0008 -0.0028 0.0002 -0.0141 -0.0222 8 FE 2px -0.0003 -0.0185 -0.0001 -0.0065 -0.0002 -0.0058 -0.0202 0.0016 -0.1032 -0.1629 9 FE 2px -0.0001 -0.0128 0.0001 -0.0320 -0.0036 0.0096 0.0271 0.0003 -0.0990 -0.1018 10 FE 2px 0.0043 0.1923 -0.0010 0.6161 0.0649 -0.2139 -0.5883 -0.0124 2.3851 1.6671 11 FE 2px 0.0216 4.1355 -0.0156 2.3856 0.2601 -0.6531 -1.8894 0.0346 0.8785 -2.5109 12 FE 2pz -0.0050 0.0000 -0.0031 0.0001 -0.0003 0.0098 -0.0034 0.0122 -0.0002 0.0000 13 FE 2pz -0.0363 -0.0001 -0.0224 0.0005 -0.0022 0.0722 -0.0251 0.0893 -0.0017 -0.0002 14 FE 2pz 0.0229 -0.0002 0.0173 0.0009 -0.0117 -0.0772 0.0266 0.0338 -0.0019 -0.0003 15 FE 2pz -0.3387 0.0045 -0.2491 0.0055 0.0152 1.3255 -0.4670 -1.4642 0.0629 0.0216 16 FE 2pz 3.3010 -0.0135 5.0796 0.3789 -3.0992 7.5558 -2.6206 -0.5535 0.1007 0.0079 17 FE 3d0 -0.0387 -0.0001 -0.0428 0.0090 -0.0858 0.0668 -0.0248 -0.0205 -0.0005 -0.0005 18 FE 3d0 0.0007 0.0001 -0.0092 0.0039 -0.0482 -0.0133 0.0032 -0.0324 -0.0014 -0.0004 19 FE 3d0 0.5710 -0.0069 0.4855 0.0296 -0.3817 -2.1499 0.7471 0.9196 -0.0205 -0.0264 20 FE 3d1+ -0.0007 -0.0566 -0.0004 0.0576 0.0055 -0.0017 -0.0068 0.0042 -0.0069 -0.0916 21 FE 3d1+ 0.0006 -0.0056 0.0004 0.0467 0.0060 -0.0013 0.0006 -0.0086 -0.0003 0.0476 22 FE 3d1+ -0.0021 -0.6843 0.0030 -0.5182 -0.0612 0.0622 0.1909 -0.0040 0.0659 0.0637 23 FE 3d2+ 0.0002 0.0098 -0.0003 0.0971 0.0096 0.0060 0.0202 -0.0018 -0.0020 0.0674 24 FE 3d2+ -0.0001 -0.0197 0.0000 0.0347 0.0036 0.0031 0.0102 0.0046 -0.0026 0.0096 25 FE 3d2+ 0.0012 0.4669 -0.0036 0.2310 0.0249 -0.1142 -0.3438 0.0071 0.3049 -1.0699 26 FE 4f0 0.0001 0.0000 0.0008 0.0007 0.0029 -0.0008 -0.0001 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0013 -0.0026 -0.0005 -0.0003 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0010 0.0008 0.0018 -0.0003 0.0004 0.0017 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0008 0.0022 0.0002 0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0290 -0.0589 -0.0016 0.0371 0.0813 0.0282 -0.1026 0.0733 0.0535 -0.1193 31 O1 2pz -0.0435 -0.0733 -0.0080 0.0356 0.1290 0.0807 -0.1567 0.0698 0.1431 -0.2831 32 O1 2pz 0.4378 -0.5632 0.3854 -0.6595 -0.8460 -0.5819 1.2576 0.8422 -2.4461 1.1114 33 O23 2pz -0.0579 0.0602 -0.0035 -0.0599 0.1471 0.1443 0.0485 0.1455 -0.0529 0.1254 34 O23 2pz -0.0869 0.0750 -0.0165 -0.0714 0.2413 0.2840 0.0401 0.1353 -0.1409 0.2890 35 O23 2pz 0.8921 0.5402 0.7598 0.8851 -1.4746 -2.1830 -0.3682 1.7314 2.4865 -1.1216 36 N1 1s -0.0505 -0.0113 -0.0336 0.0035 0.0280 0.1028 -0.0480 0.0984 -0.0199 -0.0910 37 N1 2px 0.0060 0.1122 0.0086 -0.3557 -0.1347 0.0188 0.3009 -0.1383 0.3145 -0.0782 38 N1 2px 0.0018 0.0231 0.0086 -1.0483 -0.4560 0.0502 0.9417 -0.6486 1.5206 -0.0448 39 N1 2py 0.0092 -0.0942 0.0135 0.2618 -0.1324 -0.0988 0.1412 -0.2444 -0.1045 0.0305 40 N1 2py 0.0017 -0.2849 0.0088 0.8561 -0.4772 -0.3379 0.3858 -1.1461 -0.1891 0.5888 41 N1 2pz 0.1229 -0.0136 0.1845 -0.1957 0.3024 -0.3552 -0.0798 -0.0780 -0.0732 0.0948 42 N1 2pz 0.0136 -0.0934 0.1775 -0.5271 0.8723 -0.9246 -0.3569 -0.5792 -0.1698 1.0878 43 N2 1s -0.0250 0.0115 -0.0167 -0.0072 0.0126 0.0565 -0.0067 0.0479 0.0212 0.0929 44 N2 2px -0.0066 -0.0250 -0.0094 0.0215 0.0885 0.1503 0.1966 0.1413 0.0678 -0.0055 45 N2 2px -0.0042 -0.2359 -0.0097 0.1205 0.3221 0.4553 0.5629 0.6502 0.5892 0.5135 46 N2 2pz 0.0605 0.0136 0.0897 0.1468 0.1691 -0.0840 0.2373 -0.0357 0.0765 -0.0993 47 N2 2pz 0.0033 0.0957 0.0805 0.3877 0.4792 -0.1542 0.7335 -0.2650 0.1982 -1.0938 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1686 0.2082 0.2646 0.3351 0.3411 0.7407 0.7859 0.9707 1.1990 1.2160 1 FE 1s -0.0453 0.0452 0.0015 0.1498 -0.0250 0.0004 0.0107 -0.0019 -0.0171 0.1217 2 FE 1s -0.1043 0.0538 0.0024 0.2922 -0.0492 -0.0021 -0.0770 -0.0043 -0.0498 0.3300 3 FE 1s -0.0978 0.3223 0.0077 0.5943 -0.0977 0.0167 0.4896 -0.0055 -0.0181 0.2161 4 FE 1s -0.5997 -3.9013 -0.0671 -3.5711 0.5840 -0.1447 -3.6882 0.0362 0.2586 -2.1973 5 FE 1s -27.2957 29.4458 0.1354 -5.9210 1.1452 0.4348 9.9599 0.0757 0.8050 -5.0725 6 FE 1s -2.2304 1.3815 -0.0024 -1.0220 0.1793 -0.0101 -0.2579 -0.0008 -0.0413 0.3642 7 FE 2px -0.0001 0.0002 -0.0093 -0.0055 -0.0327 -0.0261 0.0010 0.0059 -0.0047 -0.0006 8 FE 2px -0.0004 0.0016 -0.0688 -0.0406 -0.2416 -0.1966 0.0075 0.0447 -0.0362 -0.0045 9 FE 2px 0.0015 0.0007 -0.0826 -0.0330 -0.2172 0.1109 -0.0020 -0.0076 0.0809 0.0103 10 FE 2px -0.0162 -0.0215 1.6413 0.7139 4.4643 -0.8269 0.0224 -0.4714 -0.4864 -0.0548 11 FE 2px -0.0104 -0.0084 0.8811 0.3073 1.8233 1.2107 -0.0559 0.0787 0.3804 0.0552 12 FE 2pz -0.0114 0.0121 -0.0002 -0.0245 0.0038 -0.0019 -0.0402 0.0002 0.0009 -0.0060 13 FE 2pz -0.0836 0.0890 -0.0015 -0.1809 0.0282 -0.0141 -0.3032 0.0019 0.0067 -0.0458 14 FE 2pz -0.1574 0.0323 -0.0016 -0.2857 0.0501 0.0054 0.0911 0.0018 0.0231 -0.1685 15 FE 2pz 4.8147 0.7715 0.0668 6.7847 -1.1410 0.0733 1.9213 -0.0562 -0.5004 3.7347 16 FE 2pz 7.4086 -6.6587 -0.0223 2.0265 -0.3770 -0.0231 -0.5520 -0.0149 -0.1094 0.5793 17 FE 3d0 0.0207 0.1193 -0.0011 -0.2035 0.0343 -0.0036 -0.1421 -0.0091 -0.1014 0.7027 18 FE 3d0 -0.0149 0.1563 0.0028 -0.0535 0.0090 0.0074 0.2784 0.0277 0.2784 -1.9466 19 FE 3d0 -2.4621 -8.2383 -0.0904 -2.0923 0.3313 -0.1669 -3.9572 -0.0095 -0.0930 0.4026 20 FE 3d1+ -0.0003 0.0024 -0.1265 0.0062 0.0088 0.2497 -0.0120 -0.3570 -0.7455 -0.1055 21 FE 3d1+ 0.0016 -0.0028 -0.0788 0.0077 0.0933 -0.8091 0.0381 0.7757 1.6684 0.2324 22 FE 3d1+ -0.0190 -0.0109 3.0854 -0.7852 -4.6070 1.6126 -0.0670 -1.3060 -0.5669 -0.1015 23 FE 3d2+ 0.0008 0.0008 -0.1504 0.0018 0.0182 -0.1471 0.0058 -0.7656 0.3273 0.0345 24 FE 3d2+ -0.0002 0.0018 -0.1802 0.0072 -0.0014 0.4858 -0.0195 1.6316 -0.7093 -0.0732 25 FE 3d2+ -0.0148 -0.0366 5.0044 0.0191 0.3427 0.0596 -0.0098 -2.0087 -0.1012 -0.0312 26 FE 4f0 -0.0036 -0.0040 0.0000 -0.0036 0.0000 0.0002 -0.0038 0.0002 0.0032 -0.0176 27 FE 4f1+ 0.0007 -0.0002 0.0014 -0.0011 -0.0063 0.0011 -0.0004 0.0019 0.0095 0.0015 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0015 0.0061 -0.0020 0.0004 -0.0005 -0.0050 -0.0005 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 -0.0005 -0.0003 0.0002 0.0003 -0.0011 0.0097 30 O1 2pz -0.0827 -0.0019 -0.0789 0.1189 -0.1794 -0.0612 0.0128 -0.0810 0.2120 -0.0974 31 O1 2pz -0.2016 -0.0283 -0.2146 0.2637 -0.5653 -0.0437 0.1892 0.0302 0.1933 0.3367 32 O1 2pz 1.9907 -4.2068 -2.2252 -0.3300 -0.2811 -0.6385 -2.2083 0.7443 -0.0545 0.5135 33 O23 2pz -0.1640 -0.0077 0.0833 0.3163 0.1089 0.0610 0.0164 0.0849 -0.1585 -0.2892 34 O23 2pz -0.3942 -0.0659 0.2190 0.7732 0.3897 0.0657 0.3666 -0.0439 -0.3166 0.6146 35 O23 2pz 3.8933 -8.4451 2.1319 -0.5516 0.3800 0.3433 -4.5006 -0.7628 -0.1865 0.9633 36 N1 1s 0.0388 -0.0395 0.0044 -0.0193 0.0828 -0.1334 -0.1495 0.0011 -0.0223 -0.0188 37 N1 2px -0.0163 -0.1293 -0.1312 -0.1121 0.1293 0.0600 0.5681 0.1648 0.1413 0.3063 38 N1 2px 0.0127 -1.2835 -2.2794 0.6080 0.2869 -1.1418 -1.0332 0.4227 0.1085 0.1767 39 N1 2py -0.0257 -0.2295 0.1373 -0.2240 0.0492 0.7587 0.9529 -0.2780 0.2441 0.4918 40 N1 2py 0.0215 -2.2798 2.3784 0.8331 -0.5568 -0.8158 -1.8430 -0.5887 -0.2398 0.2720 41 N1 2pz 0.2402 0.0140 -0.0936 -0.1428 0.1290 0.5239 0.5361 0.1375 0.3866 -0.6258 42 N1 2pz 2.3358 2.0070 -0.9484 0.6067 0.7530 -1.0672 -0.8673 0.1523 -0.1436 0.4640 43 N2 1s 0.0190 -0.0197 -0.0050 -0.0295 -0.0759 0.1229 -0.0830 -0.0002 0.0264 -0.0044 44 N2 2px 0.0160 0.1308 0.0594 0.1399 0.0393 0.6090 -0.5968 -0.1506 0.3854 -0.2131 45 N2 2px -0.0196 1.3002 0.9442 -0.5732 -0.0604 -1.1346 1.1322 -0.2888 -0.0613 -0.1930 46 N2 2pz 0.1189 0.0075 0.0925 -0.0979 -0.0879 -0.4850 0.3025 -0.1348 -0.2737 -0.3673 47 N2 2pz 1.1638 1.0012 0.9869 0.0953 -0.8719 1.0026 -0.5012 -0.1483 0.0738 0.2360 Orbital 31 32 33 Energy 1.2808 1.2929 1.2994 1 FE 1s -0.0098 -0.0667 -0.0126 2 FE 1s -0.0228 -0.1546 -0.0287 3 FE 1s -0.0358 -0.2485 -0.0504 4 FE 1s 0.1568 1.1040 0.2119 5 FE 1s 0.4674 3.1559 0.5524 6 FE 1s 0.1234 0.8140 0.1717 7 FE 2px -0.0028 0.0012 -0.0037 8 FE 2px -0.0213 0.0092 -0.0287 9 FE 2px 0.0314 -0.0155 0.0547 10 FE 2px -0.0388 0.0293 -0.2061 11 FE 2px -0.5892 0.1683 -0.3890 12 FE 2pz -0.0002 -0.0009 -0.0006 13 FE 2pz -0.0012 -0.0074 -0.0044 14 FE 2pz 0.0207 0.1409 0.0292 15 FE 2pz -0.2678 -1.8565 -0.3476 16 FE 2pz -0.2473 -1.6477 -0.3268 17 FE 3d0 -0.0555 -0.3842 -0.0694 18 FE 3d0 0.1543 1.0655 0.1926 19 FE 3d0 -0.2307 -1.5384 -0.3089 20 FE 3d1+ -0.1427 0.0297 0.0019 21 FE 3d1+ 0.4313 -0.0996 0.0929 22 FE 3d1+ -1.6588 0.1732 0.4676 23 FE 3d2+ -0.1401 0.0064 0.0730 24 FE 3d2+ 0.2931 0.0093 -0.2707 25 FE 3d2+ -1.9284 0.2158 0.3466 26 FE 4f0 0.0006 0.0084 0.0009 27 FE 4f1+ 0.0019 0.0007 -0.0029 28 FE 4f2+ 0.0008 -0.0006 -0.0010 29 FE 4f3+ 0.0001 -0.0060 -0.0009 30 O1 2pz -0.0591 0.2032 -0.0912 31 O1 2pz 0.1230 -0.5089 0.2121 32 O1 2pz 0.6170 -0.0367 -0.5868 33 O23 2pz 0.1351 0.3139 0.2052 34 O23 2pz -0.3129 -0.7815 -0.4882 35 O23 2pz -0.6423 -0.1422 0.5900 36 N1 1s 0.0183 0.0253 0.0204 37 N1 2px -1.0965 0.7266 -1.1766 38 N1 2px 1.6457 -0.9360 1.0971 39 N1 2py 1.1079 0.3536 0.1340 40 N1 2py -1.4486 -0.5775 -0.0147 41 N1 2pz -0.7674 -1.2333 0.4218 42 N1 2pz 1.1349 1.8325 -0.1939 43 N2 1s -0.0115 0.0203 -0.0114 44 N2 2px 0.2774 -0.2196 -0.6692 45 N2 2px -0.2385 0.3256 0.7989 46 N2 2pz 0.5014 -0.5329 -0.8002 47 N2 2pz -0.7193 0.9301 0.7785 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1160 -0.7910 -0.7771 -1.0408 -1.0014 -0.1379 -0.0344 -0.0020 0.0110 0.0828 1 FE 2py 0.1580 0.0191 -0.0049 0.0000 -0.0024 -0.0026 -0.0011 -0.0028 0.0000 0.0142 2 FE 2py 1.0479 0.1368 -0.0349 -0.0001 -0.0176 -0.0187 -0.0077 -0.0205 0.0000 0.1040 3 FE 2py 0.5519 0.0588 -0.0488 0.0050 0.0088 -0.0128 -0.0320 0.0299 -0.0028 0.0981 4 FE 2py 0.0005 -0.1875 -0.0953 0.0132 0.0871 0.1946 0.6221 -0.6486 0.0622 -2.3793 5 FE 2py -0.0014 -0.1637 0.4066 -0.0272 -0.0972 4.1344 2.3498 -2.0574 0.1367 -0.8489 6 FE 3d2- 0.0008 0.0753 0.0951 -0.8179 0.9705 -0.0079 -0.0856 -0.0153 -0.0010 -0.0030 7 FE 3d2- 0.0003 0.0318 0.0970 -0.2273 0.2421 0.0196 -0.0300 -0.0080 -0.0008 -0.0029 8 FE 3d2- 0.0023 0.0652 -0.0154 0.0151 -0.0271 -0.4695 -0.2230 0.3559 -0.0136 0.3132 9 FE 3d1- 0.0011 0.0572 0.1199 0.9647 0.8339 -0.0477 0.0503 -0.0069 0.0016 0.0081 10 FE 3d1- 0.0015 0.0152 0.1305 0.2655 0.2076 -0.0021 0.0426 -0.0012 0.0013 0.0018 11 FE 3d1- 0.0028 -0.0826 0.4295 -0.0648 -0.1873 -0.6852 -0.5177 0.2205 -0.0264 -0.0835 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0010 -0.0006 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0003 -0.0002 0.0009 -0.0009 0.0024 -0.0015 0.0005 -0.0002 14 FE 4f1- -0.0007 0.0006 0.0004 0.0001 -0.0003 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0065 0.7465 0.3076 0.0031 -0.1782 0.1017 -0.0773 0.1573 -0.0102 0.0898 16 O23 2pz -0.0063 0.6354 0.1926 0.0037 -0.1743 0.1275 -0.0820 0.2179 -0.0145 0.2419 17 O23 2pz -0.0015 -0.0300 0.3657 -0.0421 -0.1191 0.9535 1.2756 -1.8055 0.1381 -4.2459 18 N1 1s 0.0026 -0.0659 0.1865 -0.0094 -0.0341 -0.0206 0.0101 -0.0211 0.0010 0.0367 19 N1 2px -0.0019 0.1742 -0.4636 0.0199 0.0993 -0.0928 0.2575 0.0776 -0.4469 0.1012 20 N1 2px -0.0027 0.1363 -0.4368 0.0327 0.1275 -0.2813 0.8339 0.1759 -1.4963 0.1800 21 N1 2py -0.0031 0.2836 -0.7973 0.0469 0.1711 0.0063 -0.0746 0.4239 0.2390 -0.1963 22 N1 2py -0.0049 0.3692 -0.9838 0.0773 0.2904 -0.3011 -0.1337 1.2454 0.8173 -1.2962 23 N1 2pz -0.0027 0.2450 -0.6590 0.0440 0.1375 -0.0218 -0.2946 -0.3302 0.0088 0.1295 24 N1 2pz -0.0036 0.2680 -0.8029 0.0686 0.2428 -0.1596 -0.7871 -1.0932 0.0362 0.3272 25 N2 2py 0.0001 -0.0089 0.0025 0.0062 -0.0004 0.0808 -0.2439 0.1086 -0.2653 -0.1919 26 N2 2py -0.0003 0.0671 -0.1143 0.0103 0.0348 0.0847 -0.7386 0.3506 -0.8861 -0.8284 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1339 0.2642 0.3393 0.7385 0.9715 1.1972 1.2527 1.2815 1.2984 1 FE 2py 0.0223 0.0094 0.0333 -0.0261 -0.0059 -0.0048 0.0002 -0.0022 0.0044 2 FE 2py 0.1636 0.0693 0.2459 -0.1969 -0.0447 -0.0366 0.0018 -0.0170 0.0339 3 FE 2py 0.1008 0.0829 0.2172 0.1125 0.0064 0.0807 -0.0029 0.0237 -0.0629 4 FE 2py -1.6683 -1.6563 -4.5047 -0.8399 0.4863 -0.4708 0.0034 -0.0220 0.2324 5 FE 2py 2.5139 -0.9005 -1.8470 1.2140 -0.0823 0.3813 0.0470 -0.5169 0.5009 6 FE 3d2- 0.0586 -0.1370 0.0165 0.1394 -0.7349 -0.3205 -0.0068 0.1463 0.0493 7 FE 3d2- 0.0079 -0.1745 0.0012 -0.4836 1.6358 0.7203 0.0120 -0.3352 -0.2267 8 FE 3d2- -1.0590 5.0047 0.3101 -0.0674 -2.0164 0.0957 -0.1066 1.9749 -0.0145 9 FE 3d1- 0.0827 0.1157 -0.0086 0.2392 0.3467 -0.7258 0.0088 -0.1390 0.0274 10 FE 3d1- -0.0508 0.0712 -0.0921 -0.8141 -0.7876 1.6856 -0.0292 0.4183 -0.1837 11 FE 3d1- -0.0682 -3.0534 4.6863 1.6319 1.3038 -0.5860 0.0910 -1.7144 -0.1671 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0011 -0.0009 13 FE 4f2- 0.0022 0.0017 0.0067 0.0019 -0.0003 0.0050 -0.0002 -0.0012 -0.0016 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0023 0.0090 0.0000 0.0023 0.0018 15 O23 2pz -0.2093 -0.1417 -0.2755 0.1082 -0.1463 -0.3525 -0.0126 0.1148 -0.2581 16 O23 2pz -0.4903 -0.3758 -0.8824 0.0877 0.0677 -0.3974 0.0294 -0.2479 0.6086 17 O23 2pz 1.9290 -3.7997 -0.5301 0.9417 1.2970 -0.0539 0.0391 -1.2398 -0.8278 18 N1 1s 0.1602 -0.0097 -0.1368 -0.2188 -0.0005 -0.0448 -0.0023 0.0191 -0.0291 19 N1 2px -0.0380 -0.1407 -0.0104 0.7131 0.2732 0.3090 -1.4601 0.9448 -0.1693 20 N1 2px -0.6142 -2.3859 0.4215 -0.7327 0.5873 -0.1815 1.0726 -1.2992 0.0811 21 N1 2py 0.0329 -0.0338 -0.1207 0.8566 0.1478 0.5396 0.8391 0.2938 1.1858 22 N1 2py -0.6655 -0.4845 0.0872 -1.9481 0.2505 -0.0708 -0.6240 -0.0909 -1.3638 23 N1 2pz -0.1715 0.1591 -0.1811 0.8615 -0.2421 0.5438 0.0290 -1.2021 -0.9842 24 N1 2pz -1.8884 1.6786 -1.4663 -1.7855 -0.2487 -0.1549 -0.0632 1.6344 0.7439 25 N2 2py 0.0493 0.1060 -0.0516 -0.1873 -0.1604 0.0021 -0.7397 -0.7998 0.8261 26 N2 2py 0.2008 1.8291 -0.3231 -0.3419 -0.3858 0.1218 0.4854 1.1699 -0.8125 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 23 2uu uu 2u0 uu -0.384517 0.147854 25 2uu uu 20u uu 0.117628 0.013836 38 u2u uu 20u uu 0.082272 0.006769 39 u2u uu duu uu -0.276006 0.076179 40 u2u uu udu uu -0.058063 0.003371 49 uu2 uu 2u0 uu -0.120751 0.014581 51 uu2 uu 20u uu -0.284522 0.080953 52 uu2 uu duu uu -0.093725 0.008784 61 uuu 2u 2uu u0 -0.151967 0.023094 64 uuu 2u 2uu 0u -0.290400 0.084332 73 uuu u2 2uu u0 -0.294536 0.086752 76 uuu u2 2uu 0u 0.136467 0.018623 85 uu0 uu 22u uu 0.306356 0.093854 86 uu0 uu 2u2 uu -0.102952 0.010599 89 u0u uu 22u uu 0.113546 0.012893 93 0uu uu 22u uu -0.108728 0.011822 94 0uu uu 2u2 uu -0.273855 0.074997 97 uuu u0 2uu 2u -0.153057 0.023426 100 uuu u0 2uu u2 -0.295159 0.087119 103 uuu 0u 2uu 2u -0.302077 0.091250 106 uuu 0u 2uu u2 0.139903 0.019573 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 6198.12 8992.87 Integral section 0.00 0.00 Orbital transfm. 0.08 0.09 3-part. density 2.24 2.40 Integral section 0.16 0.41 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 251 248 250 248 Cond nr: .93E+09 .92E+09 .27E+10 .84E+09 CPU sec: 131.2 121.7 134.7 127.9 515.5 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .15E+07 .30E+04 .10E+06 .39E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 17. 14. .54E+03 14. CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .28E+08 .20E+07 .11E+08 .22E+07 CPU sec: 123.9 113.6 124.1 110.6 472.2 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .53E+06 .52E+04 .19E+05 .86E+04 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 1.6 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 1.6 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .17E+06 .14E+04 .15E+05 .18E+04 CPU sec: 0.0 0.0 0.0 0.0 0.1 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.6 1.5 1.8 1.5 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 1.9 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 1.9 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 255.4 235.6 259.2 238.9 989.2 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238259 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.012625-0.049495-0.067570-0.220993-0.121628-0.102028-0.177972-0.584694-1.311756 0.011212 2 0.012636-0.049679-0.068149-0.220871-0.121840-0.102329-0.178158-0.585023-1.313414 0.002390 3 0.012633-0.049657-0.068174-0.220914-0.121812-0.102343-0.178160-0.584985-1.313413 0.000613 4 0.012633-0.049642-0.068161-0.220930-0.121803-0.102346-0.178151-0.584968-1.313368 0.000181 5 0.012633-0.049634-0.068154-0.220940-0.121799-0.102348-0.178145-0.584958-1.313345 0.000546 6 0.012633-0.049645-0.068164-0.220928-0.121805-0.102345-0.178152-0.584971-1.313377 0.000010 7 0.012633-0.049645-0.068164-0.220928-0.121805-0.102345-0.178152-0.584971-1.313377 0.000003 8 0.012633-0.049645-0.068164-0.220928-0.121805-0.102345-0.178152-0.584971-1.313377 0.000003 9 0.012633-0.049645-0.068164-0.220928-0.121805-0.102345-0.178152-0.584971-1.313377 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00327572 0.00420178 0.00151258 0.00364259 0.01263267 VJTIP -0.00007760 -0.00002180 -0.00004722 -0.00001479 -0.00016141 VJTIM -0.00767247 -0.01709180 -0.00770499 -0.01701439 -0.04948364 ATVX -0.02229892 -0.01011190 -0.02598518 -0.00976763 -0.06816363 AIVX -0.05080463 -0.03901576 -0.09216954 -0.03893784 -0.22092777 VJAIP -0.02251564 -0.01633285 -0.01390641 -0.01499076 -0.06774565 VJAIM -0.01808313 -0.01338439 -0.01044619 -0.01214578 -0.05405949 BVATP -0.00648417 -0.00217201 -0.00621924 -0.00216214 -0.01703756 BVATM -0.01672543 -0.02585881 -0.01686585 -0.02585751 -0.08530761 BJATP -0.02430249 -0.01497866 -0.03003160 -0.01460809 -0.08392083 BJATM -0.02759446 -0.01658759 -0.03375494 -0.01629406 -0.09423104 BJAIP -0.16316907 -0.09356398 -0.09042303 -0.04977613 -0.39693221 BJAIM -0.03388340 -0.04748938 -0.05449844 -0.05216737 -0.18803858 Summed: -0.39033567 -0.29240713 -0.38054004 -0.25009390 -1.31337674 Reference energy: -303.4841405896 E2 (Non-variational): -1.3133767430 Shift correction: -0.0223992266 E2 (Variational): -1.3357759696 Total energy: -304.8199165592 Residual norm: 0.0000000449 Reference weight: 0.72203 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1705087994 One Inactive Excited: -0.3864469647 Two Inactive Excited: -0.7564209790 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 -0.13396683 0.00003337 0.00002906 0.00000000 VJTU 1 Mu1.0002 In1.004 -0.11898061 0.00000050 0.00000092 0.00000000 VJTU 1 Mu1.0003 In1.004 -0.10112318 0.00000251 0.00000090 0.00000000 VJTU 1 Mu1.0004 In1.004 -0.08765149 0.00002129 0.00001391 0.00000000 VJTU 1 Mu1.0005 In1.004 -0.08515246 -0.00005318 -0.00003646 0.00000000 VJTU 1 Mu1.0006 In1.004 -0.08397550 0.00000525 0.00000469 0.00000000 VJTU 1 Mu1.0007 In1.004 -0.06629056 0.00000497 0.00000233 0.00000000 VJTU 1 Mu1.0008 In1.004 -0.05986710 -0.00000700 -0.00000186 0.00000000 VJTU 1 Mu1.0009 In1.004 -0.04961652 -0.00000169 -0.00000202 0.00000000 VJTU 1 Mu1.0010 In1.004 -0.04896360 -0.00000615 -0.00000100 0.00000000 VJTU 1 Mu1.0011 In1.004 -0.04535343 0.00002406 0.00000694 0.00000000 VJTU 1 Mu1.0012 In1.004 -0.03871684 -0.00000392 -0.00000872 0.00000000 VJTU 1 Mu1.0013 In1.004 -0.03329722 -0.00001702 -0.00000265 0.00000000 VJTU 1 Mu1.0014 In1.004 -0.03198245 -0.00000572 -0.00000187 0.00000000 VJTU 1 Mu1.0015 In1.004 -0.02196938 0.00003495 0.00000589 0.00000000 VJTU 1 Mu1.0016 In1.004 -0.00682787 0.00002665 0.00000097 0.00000000 VJTU 1 Mu1.0017 In1.004 -0.00254506 -0.00006714 -0.00000098 0.00000000 VJTU 1 Mu1.0018 In1.004 0.00362178 -0.00015659 0.00000346 0.00000000 VJTU 1 Mu1.0019 In1.004 0.01194581 0.00003643 -0.00000221 0.00000000 VJTU 1 Mu1.0020 In1.004 0.04184630 0.00006715 -0.00001579 0.00000000 VJTU 1 Mu1.0021 In1.004 0.04474452 -0.00002485 0.00000675 0.00000000 VJTU 1 Mu1.0022 In1.004 0.09135234 0.00000343 -0.00000339 0.00000000 VJTU 1 Mu1.0023 In1.004 0.16101360 -0.00010966 0.00009562 -0.00000001 VJTU 1 Mu1.0024 In1.004 0.16142492 0.00012275 -0.00012055 -0.00000001 VJTU 1 Mu1.0025 In1.004 0.16308191 0.00006302 -0.00005787 0.00000000 VJTU 1 Mu1.0026 In1.004 0.16991571 0.00000615 -0.00000672 0.00000000 VJTU 1 Mu1.0027 In1.004 0.17439229 -0.00000116 0.00000349 0.00000000 VJTU 1 Mu1.0028 In1.004 0.17492849 -0.00005339 0.00006038 0.00000000 VJTU 1 Mu1.0029 In1.004 0.17904590 -0.00004026 0.00004251 0.00000000 VJTU 1 Mu1.0030 In1.004 0.18109948 -0.00002018 0.00002904 0.00000000 VJTU 1 Mu1.0031 In1.004 0.18352808 -0.00005946 0.00006823 0.00000000 VJTU 1 Mu1.0032 In1.004 0.18986166 -0.00008002 0.00009090 -0.00000001 VJTU 1 Mu1.0033 In1.004 0.19367255 -0.00002080 0.00002191 0.00000000 VJTU 1 Mu1.0034 In1.004 0.19612121 0.00000421 -0.00000431 0.00000000 VJTU 1 Mu1.0035 In1.004 0.19669160 0.00007374 -0.00007741 -0.00000001 VJTU 1 Mu1.0036 In1.004 0.19931810 -0.00007236 0.00008061 -0.00000001 VJTU 1 Mu1.0037 In1.004 0.20182628 -0.00001372 0.00002347 0.00000000 VJTU 1 Mu1.0038 In1.004 0.20342141 -0.00013809 0.00014190 -0.00000002 VJTU 1 Mu1.0039 In1.004 0.20652069 -0.00005713 0.00005858 0.00000000 VJTU 1 Mu1.0040 In1.004 0.20659003 0.00048408 -0.00047993 -0.00000023 VJTU 1 Mu1.0041 In1.004 0.20659240 -0.00037812 0.00043028 -0.00000016 VJTU 1 Mu1.0042 In1.004 0.20662418 -0.00025064 0.00026956 -0.00000007 VJTU 1 Mu1.0043 In1.004 0.20673143 0.00018699 -0.00018682 -0.00000003 VJTU 1 Mu1.0044 In1.004 0.20716301 0.00008329 -0.00009054 -0.00000001 VJTU 1 Mu1.0045 In1.004 0.20866153 0.00001236 -0.00001277 0.00000000 VJTU 1 Mu1.0046 In1.004 0.20910656 -0.00047205 0.00050306 -0.00000024 VJTU 1 Mu1.0047 In1.004 0.20946154 0.00001401 -0.00002092 0.00000000 VJTU 1 Mu1.0048 In1.004 0.20999440 0.00005033 -0.00006247 0.00000000 VJTU 1 Mu1.0049 In1.004 0.21123480 0.00001266 -0.00001915 0.00000000 VJTU 1 Mu1.0050 In1.004 0.21177461 -0.00004749 0.00005621 0.00000000 VJTU 1 Mu1.0051 In1.004 0.21234783 0.00003669 -0.00004031 0.00000000 VJTU 1 Mu1.0052 In1.004 0.21379520 0.00014727 -0.00015753 -0.00000002 VJTU 1 Mu1.0053 In1.004 0.21481636 -0.00003562 0.00004103 0.00000000 VJTU 1 Mu1.0054 In1.004 0.21626535 0.00000455 -0.00001043 0.00000000 VJTU 1 Mu1.0055 In1.004 0.21728985 -0.00000467 0.00000532 0.00000000 VJTU 1 Mu1.0056 In1.004 0.21888342 -0.00003721 0.00003983 0.00000000 VJTU 1 Mu1.0057 In1.004 0.21974785 0.00001447 -0.00002208 0.00000000 VJTU 1 Mu1.0058 In1.004 0.22056561 -0.00010049 0.00010520 -0.00000001 VJTU 1 Mu1.0059 In1.004 0.22140180 0.00014055 -0.00015441 -0.00000002 VJTU 1 Mu1.0060 In1.004 0.22362662 0.00021704 -0.00023800 -0.00000005 VJTU 1 Mu1.0061 In1.004 0.22619698 0.00000244 -0.00000471 0.00000000 VJTU 1 Mu1.0062 In1.004 0.22717082 -0.00011770 0.00011882 -0.00000001 VJTU 1 Mu1.0063 In1.004 0.22873903 0.00003549 -0.00003334 0.00000000 VJTU 1 Mu1.0064 In1.004 0.23064348 0.00009403 -0.00010118 -0.00000001 VJTU 1 Mu1.0065 In1.004 0.23121797 -0.00001248 0.00000773 0.00000000 VJTU 1 Mu1.0066 In1.004 0.23182551 -0.00004079 0.00004226 0.00000000 VJTU 1 Mu1.0067 In1.004 0.23237813 -0.00003705 0.00004552 0.00000000 VJTU 1 Mu1.0068 In1.004 0.23327017 0.00017861 -0.00019542 -0.00000003 VJTU 1 Mu1.0069 In1.004 0.23388239 -0.00002317 0.00002248 0.00000000 VJTU 1 Mu1.0070 In1.004 0.23562320 0.00007054 -0.00007684 -0.00000001 VJTU 1 Mu1.0071 In1.004 0.23717837 0.00007814 -0.00008917 -0.00000001 VJTU 1 Mu1.0072 In1.004 0.23771498 0.00012393 -0.00013059 -0.00000002 VJTU 1 Mu1.0073 In1.004 0.23953998 -0.00005819 0.00007360 0.00000000 VJTU 1 Mu1.0074 In1.004 0.24140481 0.00019615 -0.00022622 -0.00000004 VJTU 1 Mu1.0075 In1.004 0.24252265 0.00026873 -0.00031099 -0.00000008 VJTU 1 Mu1.0076 In1.004 0.24490917 0.00009227 -0.00011355 -0.00000001 VJTU 1 Mu1.0077 In1.004 0.24512462 0.00016275 -0.00018693 -0.00000003 VJTU 1 Mu1.0078 In1.004 0.24629666 0.00001045 -0.00001472 0.00000000 VJTU 1 Mu1.0079 In1.004 0.24656791 -0.00000594 0.00000524 0.00000000 VJTU 1 Mu1.0080 In1.004 0.24721993 -0.00011207 0.00012820 -0.00000001 VJTU 1 Mu1.0081 In1.004 0.24768540 -0.00032166 0.00037565 -0.00000012 VJTU 1 Mu1.0082 In1.004 0.24780300 -0.00005342 0.00004965 0.00000000 VJTU 1 Mu1.0083 In1.004 0.24785655 -0.00024588 0.00029461 -0.00000007 VJTU 1 Mu1.0084 In1.004 0.24802745 0.00012307 -0.00013653 -0.00000002 VJTU 1 Mu1.0085 In1.004 0.24844957 -0.00028191 0.00032939 -0.00000009 VJTU 1 Mu1.0086 In1.004 0.24902433 0.00007175 -0.00008751 -0.00000001 VJTU 1 Mu1.0087 In1.004 0.24987600 -0.00025330 0.00029698 -0.00000008 VJTU 1 Mu1.0088 In1.004 0.25051803 0.00012668 -0.00014330 -0.00000002 VJTU 1 Mu1.0089 In1.004 0.25205754 -0.00009425 0.00010467 -0.00000001 VJTU 1 Mu1.0090 In1.004 0.25225835 0.00006673 -0.00010804 -0.00000001 VJTU 1 Mu1.0091 In1.004 0.25236955 -0.00000344 0.00000898 0.00000000 VJTU 1 Mu1.0092 In1.004 0.25297985 0.00009344 -0.00010221 -0.00000001 VJTU 1 Mu1.0093 In1.004 0.25325017 0.00004083 -0.00004907 0.00000000 VJTU 1 Mu1.0094 In1.004 0.25347215 -0.00013960 0.00016423 -0.00000002 VJTU 1 Mu1.0095 In1.004 0.25486008 0.00005448 -0.00005857 0.00000000 VJTU 1 Mu1.0096 In1.004 0.25507479 0.00000927 -0.00002227 0.00000000 VJTU 1 Mu1.0097 In1.004 0.25541859 -0.00004775 0.00007085 0.00000000 VJTU 1 Mu1.0098 In1.004 0.25557995 0.00008323 -0.00011479 -0.00000001 VJTU 1 Mu1.0099 In1.004 0.25566793 -0.00125495 0.00158959 -0.00000199 VJTU 1 Mu1.0100 In1.004 0.25567009 -0.00062867 0.00067360 -0.00000042 VJTU 1 Mu1.0101 In1.004 0.25567148 0.00120133 -0.00141147 -0.00000170 VJTU 1 Mu1.0102 In1.004 0.25572769 0.00006317 -0.00008597 -0.00000001 VJTU 1 Mu1.0103 In1.004 0.25575078 0.00017908 -0.00019249 -0.00000003 VJTU 1 Mu1.0104 In1.004 0.25631991 0.00005855 -0.00008549 -0.00000001 VJTU 1 Mu1.0105 In1.004 0.25733483 0.00014323 -0.00016126 -0.00000002 VJTU 1 Mu1.0106 In1.004 0.25824781 0.00007606 -0.00009008 -0.00000001 VJTU 1 Mu1.0107 In1.004 0.25931792 -0.00010043 0.00011687 -0.00000001 VJTU 1 Mu1.0108 In1.004 0.26093835 -0.00037855 0.00044482 -0.00000017 VJTU 1 Mu1.0109 In1.004 0.26193799 0.00005400 -0.00006574 0.00000000 VJTU 1 Mu1.0110 In1.004 0.26353951 0.00006147 -0.00007080 0.00000000 VJTU 1 Mu1.0111 In1.004 0.26425730 -0.00014558 0.00017797 -0.00000003 VJTU 1 Mu1.0112 In1.004 0.26479222 -0.00001583 0.00000835 0.00000000 VJTU 1 Mu1.0113 In1.004 0.26486013 -0.00008202 0.00012883 -0.00000001 VJTU 1 Mu1.0114 In1.004 0.26524836 0.00000729 -0.00001556 0.00000000 VJTU 1 Mu1.0115 In1.004 0.26646550 -0.00003634 0.00004676 0.00000000 VJTU 1 Mu1.0116 In1.004 0.26806821 0.00002772 -0.00002631 0.00000000 VJTU 1 Mu1.0117 In1.004 0.26915073 -0.00045269 0.00053966 -0.00000024 VJTU 1 Mu1.0118 In1.004 0.27139479 0.00055141 -0.00066079 -0.00000036 VJTU 1 Mu1.0119 In1.004 0.27166587 0.00022868 -0.00026326 -0.00000006 VJTU 1 Mu1.0120 In1.004 0.27257266 0.00028094 -0.00033780 -0.00000009 VJTU 1 Mu1.0121 In1.004 0.27455375 -0.00019655 0.00023566 -0.00000005 VJTU 1 Mu1.0122 In1.004 0.27533943 0.00038991 -0.00047605 -0.00000019 VJTU 1 Mu1.0123 In1.004 0.27656739 0.00055845 -0.00067181 -0.00000038 VJTU 1 Mu1.0124 In1.004 0.27763494 -0.00011339 0.00012030 -0.00000001 VJTU 1 Mu1.0125 In1.004 0.27911056 -0.00010913 0.00012935 -0.00000001 VJTU 1 Mu1.0126 In1.004 0.27981755 -0.00001667 0.00001987 0.00000000 VJTU 1 Mu1.0127 In1.004 0.28139076 -0.00016192 0.00019383 -0.00000003 VJTU 1 Mu1.0128 In1.004 0.28260943 0.00000236 0.00000420 0.00000000 VJTU 1 Mu1.0129 In1.004 0.28435558 -0.00024988 0.00031522 -0.00000008 VJTU 1 Mu1.0130 In1.004 0.28574797 -0.00034888 0.00041226 -0.00000014 VJTU 1 Mu1.0131 In1.004 0.28765205 0.00004863 -0.00006082 0.00000000 VJTU 1 Mu1.0132 In1.004 0.28815664 0.00056527 -0.00069272 -0.00000039 VJTU 1 Mu1.0133 In1.004 0.28972819 0.00013031 -0.00016757 -0.00000002 VJTU 1 Mu1.0134 In1.004 0.29019325 -0.00018648 0.00022503 -0.00000004 VJTU 1 Mu1.0135 In1.004 0.29095029 -0.00027960 0.00035010 -0.00000010 VJTU 1 Mu1.0136 In1.004 0.29126348 0.00001176 -0.00001695 0.00000000 VJTU 1 Mu1.0137 In1.004 0.29162571 -0.00052056 0.00063715 -0.00000033 VJTU 1 Mu1.0138 In1.004 0.29163739 -0.00036963 0.00045807 -0.00000017 VJTU 1 Mu1.0139 In1.004 0.29165260 0.00007026 -0.00013711 -0.00000001 VJTU 1 Mu1.0140 In1.004 0.29165471 -0.00019654 0.00017674 -0.00000003 VJTU 1 Mu1.0141 In1.004 0.29166508 -0.00029108 0.00036010 -0.00000010 VJTU 1 Mu1.0142 In1.004 0.29219761 0.00005331 -0.00006551 0.00000000 VJTU 1 Mu1.0143 In1.004 0.29432278 -0.00010583 0.00012638 -0.00000001 VJTU 1 Mu1.0144 In1.004 0.29469996 -0.00024716 0.00029305 -0.00000007 VJTU 1 Mu1.0145 In1.004 0.29671843 0.00127411 -0.00157468 -0.00000201 VJTU 1 Mu1.0146 In1.004 0.29863626 0.00007324 -0.00008371 -0.00000001 VJTU 1 Mu1.0147 In1.004 0.29966230 -0.00013601 0.00016179 -0.00000002 VJTU 1 Mu1.0001 In1.005 -0.15935113 -0.00000453 -0.00000719 0.00000000 VJTU 1 Mu1.0002 In1.005 -0.14436492 0.00001659 0.00001420 0.00000000 VJTU 1 Mu1.0003 In1.005 -0.12650748 -0.00001995 -0.00001397 0.00000000 VJTU 1 Mu1.0004 In1.005 -0.11303579 -0.00005049 -0.00005025 0.00000000 VJTU 1 Mu1.0005 In1.005 -0.11053677 -0.00006045 -0.00002764 0.00000000 VJTU 1 Mu1.0006 In1.005 -0.10935980 0.00002871 0.00001595 0.00000000 VJTU 1 Mu1.0007 In1.005 -0.09167486 -0.00001105 -0.00000816 0.00000000 VJTU 1 Mu1.0008 In1.005 -0.08525141 -0.00000643 -0.00000404 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0.00006451 0.00000000 VJTU 1 Mu1.0198 In1.010 -0.25777105 0.00004120 0.00004910 0.00000000 VJTU 1 Mu1.0199 In1.010 -0.25704802 -0.00006163 -0.00005366 0.00000000 VJTU 1 Mu1.0200 In1.010 -0.25682576 0.00075696 0.00058831 0.00000045 VJTU 1 Mu1.0201 In1.010 -0.25588711 0.00378556 0.00285792 0.00001082 VJTU 1 Mu1.0202 In1.010 -0.25429067 0.00080252 0.00257008 0.00000206 VJTU 1 Mu1.0203 In1.010 -0.25238415 -0.00014361 -0.00000674 0.00000000 VJTU 1 Mu1.0204 In1.010 -0.25157979 0.00020456 0.00033663 0.00000007 VJTU 1 Mu1.0205 In1.010 -0.24522511 0.00002896 -0.00001274 0.00000000 VJTU 1 Mu1.0206 In1.010 -0.24396382 0.00068784 0.00057383 0.00000039 VJTU 1 Mu1.0207 In1.010 -0.24338604 -0.00014758 -0.00008110 0.00000001 VJTU 1 Mu1.0208 In1.010 -0.24324976 0.00392536 0.00278080 0.00001092 VJTU 1 Mu1.0209 In1.010 -0.24052328 -0.00287884 -0.00193589 0.00000557 VJTU 1 Mu1.0210 In1.010 -0.23973369 0.00030224 0.00029130 0.00000009 VJTU 1 Mu1.0211 In1.010 -0.23875537 0.00002935 0.00017567 0.00000001 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0.00001292 0.00000000 VJTU 2 Mu2.0004 In2.002 -0.10045508 0.00004574 0.00004208 0.00000000 VJTU 2 Mu2.0005 In2.002 -0.09232560 -0.00002831 -0.00001577 0.00000000 VJTU 2 Mu2.0006 In2.002 -0.09039399 -0.00003123 -0.00000839 0.00000000 VJTU 2 Mu2.0007 In2.002 -0.07610801 0.00001789 0.00005317 0.00000000 VJTU 2 Mu2.0008 In2.002 -0.06275168 0.00005376 0.00002298 0.00000000 VJTU 2 Mu2.0009 In2.002 -0.06209406 0.00000535 -0.00000185 0.00000000 VJTU 2 Mu2.0010 In2.002 -0.05642373 0.00001132 0.00000329 0.00000000 VJTU 2 Mu2.0011 In2.002 -0.05281403 0.00000049 0.00000199 0.00000000 VJTU 2 Mu2.0012 In2.002 -0.04280984 -0.00003146 -0.00000179 0.00000000 VJTU 2 Mu2.0013 In2.002 -0.03755140 -0.00003460 -0.00001683 0.00000000 VJTU 2 Mu2.0014 In2.002 -0.03183244 -0.00002457 -0.00000439 0.00000000 VJTU 2 Mu2.0015 In2.002 -0.02268718 0.00004371 0.00000607 0.00000000 VJTU 2 Mu2.0016 In2.002 -0.00846902 -0.00004899 -0.00000231 0.00000000 VJTU 2 Mu2.0017 In2.002 0.00153932 0.00007150 -0.00000086 0.00000000 VJTU 2 Mu2.0018 In2.002 0.00374112 -0.00003462 0.00000103 0.00000000 VJTU 2 Mu2.0019 In2.002 0.01901144 -0.00000990 0.00000230 0.00000000 VJTU 2 Mu2.0020 In2.002 0.02786491 -0.00015178 0.00002141 0.00000000 VJTU 2 Mu2.0021 In2.002 0.13180512 -0.00005652 0.00004449 0.00000000 VJTU 2 Mu2.0022 In2.002 0.14667651 0.00004192 -0.00003566 0.00000000 VJTU 2 Mu2.0023 In2.002 0.15121222 -0.00008744 0.00008284 -0.00000001 VJTU 2 Mu2.0024 In2.002 0.15685051 0.00031192 -0.00028249 -0.00000009 VJTU 2 Mu2.0025 In2.002 0.15761495 -0.00028393 0.00025724 -0.00000007 VJTU 2 Mu2.0026 In2.002 0.15920161 -0.00023484 0.00021919 -0.00000005 VJTU 2 Mu2.0027 In2.002 0.16439342 -0.00000610 0.00000395 0.00000000 VJTU 2 Mu2.0028 In2.002 0.16890727 -0.00001249 0.00001317 0.00000000 VJTU 2 Mu2.0029 In2.002 0.17352452 0.00034491 -0.00034297 -0.00000012 VJTU 2 Mu2.0030 In2.002 0.17388767 -0.00011792 0.00011645 -0.00000001 VJTU 2 Mu2.0031 In2.002 0.17887608 0.00005766 -0.00005289 0.00000000 VJTU 2 Mu2.0032 In2.002 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0.00001935 0.00000000 VJTU 2 Mu2.0020 In2.003 -0.59864476 0.00034128 0.00037033 0.00000013 VJTU 2 Mu2.0021 In2.003 -0.49470454 0.00021091 0.00026397 0.00000006 VJTU 2 Mu2.0022 In2.003 -0.47983315 -0.00014825 -0.00017951 0.00000003 VJTU 2 Mu2.0023 In2.003 -0.47529745 0.00010147 0.00012639 0.00000001 VJTU 2 Mu2.0024 In2.003 -0.46965915 -0.00137594 -0.00169311 0.00000233 VJTU 2 Mu2.0025 In2.003 -0.46889471 0.00145324 0.00178081 0.00000259 VJTU 2 Mu2.0026 In2.003 -0.46730805 0.00114096 0.00137752 0.00000157 VJTU 2 Mu2.0027 In2.003 -0.46211624 0.00007845 0.00009097 0.00000001 VJTU 2 Mu2.0028 In2.003 -0.45760239 0.00010537 0.00014539 0.00000002 VJTU 2 Mu2.0029 In2.003 -0.45298514 -0.00172184 -0.00210046 0.00000362 VJTU 2 Mu2.0030 In2.003 -0.45262199 0.00059099 0.00071999 0.00000043 VJTU 2 Mu2.0031 In2.003 -0.44763358 -0.00034608 -0.00043475 0.00000015 VJTU 2 Mu2.0032 In2.003 -0.44593355 -0.00016925 -0.00025905 0.00000004 VJTU 2 Mu2.0033 In2.003 -0.44400430 0.00150722 0.00184544 0.00000278 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Mu2.0011 In2.006 In1.007 -0.36135417 -0.00080944 -0.00102353 0.00000083 VJTIP 2 Mu2.0012 In2.006 In1.007 -0.32276171 -0.00013410 -0.00014750 0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.008 -0.83543560 0.00000131 0.00000232 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.008 -0.80844056 -0.00000210 -0.00000394 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.008 -0.78495472 -0.00000672 -0.00000764 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.008 -0.75325514 0.00000822 0.00001173 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.008 -0.74718407 0.00000597 0.00001322 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.008 -0.71142586 0.00000309 0.00000364 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.008 -0.50239214 -0.00000655 -0.00000460 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.008 -0.48870090 -0.00003193 -0.00005032 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.008 -0.47252212 -0.00030231 -0.00041055 0.00000012 VJTIP 2 Mu2.0010 In2.006 In1.008 -0.45903901 0.00027875 0.00037397 0.00000010 VJTIP 2 Mu2.0011 In2.006 In1.008 -0.44606977 -0.00029685 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In1.006 -0.20706292 0.00017375 0.00012731 0.00000002 VJTIM 1 Mu1.0007 In1.008 In1.006 -0.18169795 -0.00016715 -0.00011773 0.00000002 VJTIM 1 Mu1.0008 In1.008 In1.006 -0.15205947 -0.00014960 -0.00010954 0.00000002 VJTIM 1 Mu1.0001 In1.008 In1.007 -0.34317919 0.00030549 0.00027992 0.00000009 VJTIM 1 Mu1.0002 In1.008 In1.007 -0.31703849 -0.00037448 -0.00047296 0.00000018 VJTIM 1 Mu1.0003 In1.008 In1.007 -0.30904102 0.00012726 0.00011665 0.00000001 VJTIM 1 Mu1.0004 In1.008 In1.007 -0.29668097 -0.00006965 -0.00014060 0.00000001 VJTIM 1 Mu1.0005 In1.008 In1.007 -0.27377106 -0.00005205 -0.00004806 0.00000000 VJTIM 1 Mu1.0006 In1.008 In1.007 -0.26879307 0.00005693 0.00001899 0.00000000 VJTIM 1 Mu1.0007 In1.008 In1.007 -0.24342810 0.00029064 0.00020519 0.00000006 VJTIM 1 Mu1.0008 In1.008 In1.007 -0.21378962 -0.00004545 -0.00007292 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.004 0.27685419 -0.00006675 0.00005079 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.005 0.25146989 -0.00000842 -0.00000800 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.005 0.27761059 -0.00003261 0.00002558 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.005 0.28560806 -0.00007570 0.00007650 -0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.005 0.29796811 -0.00013950 0.00014911 -0.00000002 VJTIM 1 Mu1.0001 In1.009 In1.006 -0.30625196 -0.00184090 -0.00187556 0.00000345 VJTIM 1 Mu1.0002 In1.009 In1.006 -0.28011126 0.00143250 0.00158977 0.00000228 VJTIM 1 Mu1.0003 In1.009 In1.006 -0.27211378 0.00019019 0.00023379 0.00000004 VJTIM 1 Mu1.0004 In1.009 In1.006 -0.25975374 0.00089068 0.00094128 0.00000084 VJTIM 1 Mu1.0005 In1.009 In1.006 -0.23684382 0.00040671 0.00023399 0.00000010 VJTIM 1 Mu1.0006 In1.009 In1.006 -0.23186584 0.00224564 0.00175780 0.00000395 VJTIM 1 Mu1.0007 In1.009 In1.006 -0.20650087 0.00102143 0.00112608 0.00000115 VJTIM 1 Mu1.0008 In1.009 In1.006 -0.17686239 -0.00108905 -0.00081609 0.00000089 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.36798211 -0.00072115 -0.00073005 0.00000053 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.34184140 0.00022823 0.00024396 0.00000006 VJTIM 1 Mu1.0003 In1.009 In1.007 -0.33384393 0.00007753 0.00011170 0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.007 -0.32148389 0.00068631 0.00076144 0.00000052 VJTIM 1 Mu1.0005 In1.009 In1.007 -0.29857397 -0.00117666 -0.00106745 0.00000126 VJTIM 1 Mu1.0006 In1.009 In1.007 -0.29359599 0.00134903 0.00140745 0.00000190 VJTIM 1 Mu1.0007 In1.009 In1.007 -0.26823101 0.00421475 0.00430499 0.00001814 VJTIM 1 Mu1.0008 In1.009 In1.007 -0.23859254 0.00060858 0.00057031 0.00000035 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.45269771 0.00029179 0.00028297 0.00000008 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.42655700 -0.00041965 -0.00046862 0.00000020 VJTIM 1 Mu1.0003 In1.009 In1.008 -0.41855953 -0.00007651 -0.00009021 0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.008 -0.40619949 -0.00033899 -0.00040649 0.00000014 VJTIM 1 Mu1.0005 In1.009 In1.008 -0.38328957 -0.00014831 -0.00009627 0.00000001 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.37831159 -0.00046229 -0.00039012 0.00000018 VJTIM 1 Mu1.0007 In1.009 In1.008 -0.35294661 -0.00016854 -0.00029204 0.00000005 VJTIM 1 Mu1.0008 In1.009 In1.008 -0.32330814 0.00019112 0.00013825 0.00000003 VJTIM 1 Mu1.0001 In1.010 In1.004 0.22691681 -0.00020310 0.00016455 -0.00000003 VJTIM 1 Mu1.0002 In1.010 In1.004 0.25305751 0.00054560 -0.00059358 -0.00000032 VJTIM 1 Mu1.0003 In1.010 In1.004 0.26105498 0.00023336 -0.00022747 -0.00000005 VJTIM 1 Mu1.0004 In1.010 In1.004 0.27341503 0.00063454 -0.00061997 -0.00000039 VJTIM 1 Mu1.0005 In1.010 In1.004 0.29632495 -0.00015821 0.00012695 -0.00000002 VJTIM 1 Mu1.0001 In1.010 In1.005 0.20153250 0.00010464 -0.00010810 -0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.005 0.22767321 0.00004942 -0.00005426 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.005 0.23567068 -0.00007441 0.00007136 -0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.005 0.24803073 -0.00032076 0.00032090 -0.00000010 VJTIM 1 Mu1.0005 In1.010 In1.005 0.27094064 0.00020527 -0.00013869 -0.00000003 VJTIM 1 Mu1.0006 In1.010 In1.005 0.27591863 -0.00045764 0.00063752 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In1.010 In1.009 -0.50129730 0.00016025 0.00018244 0.00000003 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.49329983 -0.00012624 -0.00015657 0.00000002 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.48093979 0.00006772 0.00005367 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.45802987 -0.00091027 -0.00069440 0.00000063 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.45305189 0.00145814 0.00128231 0.00000187 VJTIM 1 Mu1.0007 In1.010 In1.009 -0.42768691 0.00372676 0.00382865 0.00001427 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.39804844 0.00039479 0.00040465 0.00000016 VJTIM 1 Mu1.0001 In2.004 In2.002 0.25704347 0.00001970 -0.00001779 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.002 0.28318418 0.00013215 -0.00013710 -0.00000002 VJTIM 1 Mu1.0003 In2.004 In2.002 0.29118165 -0.00043286 0.00048365 -0.00000021 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.36946619 0.00077825 0.00081547 0.00000063 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.34332548 -0.00030231 -0.00033323 0.00000010 VJTIM 1 Mu1.0003 In2.004 In2.003 -0.33532801 0.00171270 0.00214242 0.00000367 VJTIM 1 Mu1.0004 In2.004 In2.003 -0.32296796 -0.00408163 -0.00427797 0.00001746 VJTIM 1 Mu1.0005 In2.004 In2.003 -0.30005805 0.00010817 0.00011105 0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 -0.29508007 -0.00015133 -0.00019738 0.00000003 VJTIM 1 Mu1.0007 In2.004 In2.003 -0.26971509 -0.00089451 -0.00097563 0.00000087 VJTIM 1 Mu1.0008 In2.004 In2.003 -0.24007662 -0.00011405 -0.00011423 0.00000001 VJTIM 1 Mu1.0001 In2.005 In2.002 0.20710649 0.00015583 -0.00012762 -0.00000002 VJTIM 1 Mu1.0002 In2.005 In2.002 0.23324720 -0.00011131 0.00010793 -0.00000001 VJTIM 1 Mu1.0003 In2.005 In2.002 0.24124467 0.00046525 -0.00047626 -0.00000022 VJTIM 1 Mu1.0004 In2.005 In2.002 0.25360472 -0.00133104 0.00151624 -0.00000202 VJTIM 1 Mu1.0005 In2.005 In2.002 0.27651463 0.00000980 -0.00001151 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.002 0.28149261 -0.00026409 0.00028253 -0.00000007 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.41940317 -0.00148207 -0.00149775 0.00000222 VJTIM 1 Mu1.0002 In2.005 In2.003 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Mu1.0007 In2.005 In2.004 -0.43686727 -0.00009344 -0.00012034 0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.40722880 0.00002279 0.00003779 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.17550361 -0.00012251 0.00008608 -0.00000001 VJTIM 1 Mu1.0002 In2.006 In2.002 0.20164432 0.00008527 -0.00006964 -0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.002 0.20964179 0.00038279 -0.00033986 -0.00000013 VJTIM 1 Mu1.0004 In2.006 In2.002 0.22200184 0.00048394 -0.00040394 -0.00000020 VJTIM 1 Mu1.0005 In2.006 In2.002 0.24491175 -0.00000884 0.00000928 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.002 0.24988973 0.00025296 -0.00025837 -0.00000007 VJTIM 1 Mu1.0007 In2.006 In2.002 0.27525471 0.00080106 -0.00084375 -0.00000068 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.45100605 0.00169927 0.00170482 0.00000290 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.42486534 -0.00032959 -0.00033818 0.00000011 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.41686787 -0.00086999 -0.00101217 0.00000088 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.40450783 -0.00099876 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In2.005 -0.61815823 -0.00043478 -0.00036324 0.00000016 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.59201752 0.00007354 0.00006400 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.58402005 0.00011985 0.00010737 0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.57166001 0.00061411 0.00059255 0.00000036 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.54875009 -0.00001501 -0.00001641 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.54377211 0.00021387 0.00022841 0.00000005 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.51840714 0.00064189 0.00070311 0.00000045 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.48876866 0.00002909 0.00003741 0.00000000 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.41704690 -0.00032417 -0.00027759 0.00000009 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.39090620 -0.00000194 0.00002266 0.00000000 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.38290873 0.00007921 0.00010269 0.00000001 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.37054868 -0.00007733 -0.00007464 0.00000001 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.34763876 0.00036562 0.00018524 0.00000007 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.34266078 0.00093091 0.00040479 0.00000038 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.31729581 -0.00031518 -0.00015437 0.00000005 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.28765733 -0.00049806 -0.00018805 0.00000009 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.42481892 0.00013229 -0.00011347 -0.00000002 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.39867821 0.00020868 0.00020409 0.00000004 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.39068074 0.00009545 0.00007847 0.00000001 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.37832070 0.00005921 0.00003369 0.00000000 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.35541078 -0.00047636 -0.00009291 0.00000004 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.35043280 -0.00139995 -0.00029141 0.00000041 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.32506783 0.00042108 0.00013267 0.00000006 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.29542935 0.00076611 0.00016238 0.00000012 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.51688939 -0.00017549 -0.00003829 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.49074868 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In3.007 In3.004 -0.35056794 -0.00005722 0.00000175 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.32092947 -0.00015096 -0.00006488 0.00000001 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.54238951 0.00121012 0.00098246 0.00000119 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.51624880 -0.00057000 -0.00063789 0.00000036 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.50825133 -0.00022370 -0.00013688 0.00000003 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.49589128 0.00007246 -0.00004582 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.47298137 -0.00082067 -0.00040174 0.00000033 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.46800338 -0.00220268 -0.00100095 0.00000220 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.44263841 0.00057355 0.00018770 0.00000011 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.41299993 0.00125944 0.00048268 0.00000061 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.55016153 -0.00007693 0.00034121 -0.00000003 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.52402082 -0.00088899 -0.00077782 0.00000069 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.51602335 -0.00011133 -0.00009982 0.00000001 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.50366330 -0.00013384 -0.00006678 0.00000001 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.48075339 0.00106875 0.00025459 0.00000027 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.47577540 0.00296750 0.00068792 0.00000204 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.45041043 -0.00108605 -0.00027277 0.00000030 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.42077195 -0.00186896 -0.00053789 0.00000101 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.51252003 -0.00013400 -0.00010504 0.00000001 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.48637932 -0.00015618 -0.00013030 0.00000002 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.47838185 -0.00028758 -0.00025306 0.00000007 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.46602180 0.00177143 0.00184098 0.00000326 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.44311189 -0.00008548 -0.00009420 0.00000001 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.43813390 -0.00007751 -0.00008175 0.00000001 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.41276893 0.00002842 0.00004753 0.00000000 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.38313045 -0.00000804 -0.00001105 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.008 0.28050652 0.00001128 0.00000138 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.28542213 0.00010429 -0.00010052 -0.00000001 VJTIM 2 Mu2.0001 In2.002 In1.009 0.25570361 -0.00023331 0.00025039 -0.00000006 VJTIM 2 Mu2.0002 In2.002 In1.009 0.26061922 0.00000637 -0.00001280 0.00000000 VJTIM 2 Mu2.0003 In2.002 In1.009 0.28333486 0.00046034 -0.00053340 -0.00000025 VJTIM 2 Mu2.0004 In2.002 In1.009 0.28440970 0.00009105 -0.00010316 -0.00000001 VJTIM 2 Mu2.0005 In2.002 In1.009 0.29204620 -0.00032861 0.00040496 -0.00000013 VJTIM 2 Mu2.0006 In2.002 In1.009 0.29344833 -0.00033856 0.00037855 -0.00000013 VJTIM 2 Mu2.0001 In2.002 In1.010 0.20576622 -0.00039288 0.00039871 -0.00000016 VJTIM 2 Mu2.0002 In2.002 In1.010 0.21068183 0.00026753 -0.00024370 -0.00000007 VJTIM 2 Mu2.0003 In2.002 In1.010 0.23339747 0.00038218 -0.00043505 -0.00000017 VJTIM 2 Mu2.0004 In2.002 In1.010 0.23447232 0.00014810 -0.00017111 -0.00000003 VJTIM 2 Mu2.0005 In2.002 In1.010 0.24210882 -0.00084777 0.00089600 -0.00000076 VJTIM 2 Mu2.0006 In2.002 In1.010 0.24351095 -0.00042675 0.00045579 -0.00000019 VJTIM 2 Mu2.0007 In2.002 In1.010 0.25906863 -0.00229949 0.00265071 -0.00000610 VJTIM 2 Mu2.0008 In2.002 In1.010 0.27869334 0.00041216 -0.00047768 -0.00000020 VJTIM 2 Mu2.0009 In2.002 In1.010 0.28592182 -0.00012669 0.00015814 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.19955739 -0.00006286 -0.00011118 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.19464178 0.00088716 0.00073888 0.00000066 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.17192614 0.00142558 0.00111990 0.00000160 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.17085130 0.00125895 0.00104239 0.00000131 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.16321480 -0.00081642 -0.00065947 0.00000054 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.16181266 -0.00209532 -0.00174885 0.00000366 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.14625498 -0.00035214 -0.00033664 0.00000012 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.12663027 -0.00251050 -0.00176339 0.00000443 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.11940180 0.00000580 0.00001209 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.09599211 -0.00015529 -0.00010574 0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.08082183 -0.00004227 -0.00002220 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.07032502 0.00038034 0.00015477 0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.26128754 -0.00105896 -0.00118993 0.00000126 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.25637193 0.00059179 0.00066473 0.00000039 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.23365629 -0.00032760 -0.00031005 0.00000010 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.23258145 0.00056374 0.00063572 0.00000036 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.22494494 -0.00235523 -0.00243501 0.00000573 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.22354281 -0.00037649 -0.00038830 0.00000015 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.20798513 -0.00280630 -0.00302011 0.00000848 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.18836042 0.00106059 0.00101748 0.00000108 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.18113194 -0.00109233 -0.00082799 0.00000090 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.15772225 0.00176347 0.00132971 0.00000234 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.14255198 0.00044831 0.00025487 0.00000011 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.13205517 0.00457798 0.00282959 0.00001295 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.34600314 -0.00006355 -0.00001790 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.34108753 -0.00037911 -0.00033327 0.00000013 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.31837189 -0.00000743 0.00001332 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.31729705 -0.00004243 -0.00006039 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.30966054 0.00009772 0.00009850 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.30825841 0.00044749 0.00052564 0.00000024 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.29270073 0.00025983 0.00033911 0.00000009 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.27307602 0.00029091 0.00040637 0.00000012 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.26584754 -0.00011626 -0.00010873 0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.24243785 0.00006857 0.00011721 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.22726758 0.00003270 0.00001732 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.21677076 0.00045689 0.00032797 0.00000015 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.37080606 0.00047791 0.00064062 0.00000031 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.36589044 -0.00115255 -0.00126486 0.00000146 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.34317480 -0.00052754 -0.00059512 0.00000031 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.34209996 -0.00130439 -0.00140523 0.00000183 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.33446346 0.00146603 0.00174889 0.00000256 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.33306133 0.00070377 0.00081230 0.00000057 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.31750365 0.00467071 0.00511389 0.00002389 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.29787894 -0.00068621 -0.00073313 0.00000050 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.29065046 -0.00060107 -0.00046270 0.00000028 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.26724077 0.00015974 -0.00013731 -0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.25207050 0.00006592 -0.00027438 -0.00000002 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.24157368 0.00394844 0.00269510 0.00001064 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.42074344 0.00122112 0.00159972 0.00000195 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.41582783 -0.00202103 -0.00219805 0.00000444 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.39311219 -0.00044767 -0.00049926 0.00000022 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.39203735 -0.00197274 -0.00228630 0.00000451 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.38440084 0.00303931 0.00364419 0.00001108 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.38299871 0.00104408 0.00121516 0.00000127 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.36744103 0.00681037 0.00816704 0.00005562 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.34781632 -0.00120850 -0.00144347 0.00000174 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.34058784 0.00050113 0.00050057 0.00000025 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.31717815 -0.00149744 -0.00145400 0.00000218 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.30200788 -0.00080854 -0.00071905 0.00000058 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.29151106 -0.00259303 -0.00226436 0.00000587 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26633356 0.00006055 -0.00008207 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.27124917 -0.00006476 0.00003771 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.004 0.29396481 -0.00018492 0.00029151 -0.00000005 VJTIM 2 Mu2.0004 In2.004 In1.004 0.29503965 -0.00003653 0.00008604 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24094926 -0.00006457 0.00008660 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.005 0.24586487 0.00002234 -0.00001721 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.005 0.26858051 0.00020303 -0.00027566 -0.00000006 VJTIM 2 Mu2.0004 In2.004 In1.005 0.26965535 -0.00012382 0.00020048 -0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.005 0.27729185 0.00028728 -0.00035085 -0.00000010 VJTIM 2 Mu2.0006 In2.004 In1.005 0.27869398 0.00027244 -0.00027241 -0.00000007 VJTIM 2 Mu2.0007 In2.004 In1.005 0.29425166 -0.00016698 0.00034717 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31677259 -0.00034677 -0.00032005 0.00000011 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.31185698 -0.00134049 -0.00134205 0.00000180 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.28914134 0.00093883 0.00087659 0.00000082 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.28806650 0.00097762 0.00091233 0.00000089 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.28043000 -0.00118714 -0.00127753 0.00000152 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.27902787 0.00035744 0.00040402 0.00000014 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.26347019 0.00106482 0.00109427 0.00000117 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.24384548 -0.00213857 -0.00219349 0.00000469 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.23661700 0.00000168 -0.00000091 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.21320731 0.00038612 0.00039105 0.00000015 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.19803703 0.00007812 0.00008439 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.18754022 0.00041814 0.00036497 0.00000015 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37850274 0.00055432 0.00062732 0.00000035 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.37358713 0.00013041 0.00006984 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.35087149 0.00029400 0.00035957 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.34979665 -0.00077511 -0.00095074 0.00000074 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.34216014 -0.00173753 -0.00205358 0.00000357 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.34075801 -0.00126594 -0.00148465 0.00000188 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.32520033 -0.00096707 -0.00134820 0.00000130 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.30557562 0.00059680 0.00069714 0.00000042 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.29834714 0.00026063 0.00025728 0.00000007 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.27493746 -0.00369809 -0.00372626 0.00001378 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.25976718 -0.00068854 -0.00066749 0.00000046 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.24927037 0.00419497 0.00356630 0.00001496 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46321834 0.00005144 0.00004210 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.45830273 0.00029494 0.00026773 0.00000008 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.43558709 -0.00016376 -0.00010131 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.43451225 -0.00017692 -0.00013128 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.42687574 0.00026497 0.00028194 0.00000007 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.42547361 -0.00029035 -0.00029665 0.00000009 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.40991593 -0.00035730 -0.00043019 0.00000015 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.39029122 0.00026738 0.00032998 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.38306274 0.00002631 0.00003485 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.35965305 -0.00046621 -0.00051068 0.00000024 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.34448278 -0.00008682 -0.00010978 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.33398597 0.00038781 0.00028953 0.00000011 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48802126 -0.00021666 -0.00031222 0.00000007 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.48310565 0.00028690 0.00035421 0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.46039001 -0.00050456 -0.00050132 0.00000025 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.45931516 0.00041684 0.00042801 0.00000018 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.45167866 0.00130156 0.00155843 0.00000203 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.45027653 0.00081704 0.00094185 0.00000077 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.43471885 0.00217838 0.00224610 0.00000489 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.41509414 -0.00049440 -0.00054006 0.00000027 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.40786566 0.00013426 0.00012342 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.38445597 -0.00162480 -0.00113987 0.00000185 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.36928570 -0.00031778 -0.00035670 0.00000011 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.35878888 0.00364881 0.00258156 0.00000942 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53795864 -0.00067982 -0.00075622 0.00000051 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.53304303 0.00076586 0.00081041 0.00000062 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.51032739 -0.00072509 -0.00090528 0.00000066 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.50925255 0.00058802 0.00076785 0.00000045 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.50161604 0.00277679 0.00318473 0.00000884 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.50021391 0.00169941 0.00196617 0.00000334 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.48465623 0.00367203 0.00438187 0.00001609 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.46503152 -0.00086330 -0.00102031 0.00000088 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.45780304 0.00016582 0.00019611 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.43439335 0.00042462 0.00018699 0.00000008 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.41922308 -0.00026804 -0.00027572 0.00000007 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.40872627 -0.00217822 -0.00188155 0.00000410 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21639658 -0.00014728 0.00016889 -0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.004 0.22131219 0.00013243 -0.00008514 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.004 0.24402783 0.00042995 -0.00036695 -0.00000016 VJTIM 2 Mu2.0004 In2.005 In1.004 0.24510267 0.00025841 -0.00021353 -0.00000006 VJTIM 2 Mu2.0005 In2.005 In1.004 0.25273918 0.00017388 -0.00018951 -0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.004 0.25414131 -0.00043531 0.00045054 -0.00000020 VJTIM 2 Mu2.0007 In2.005 In1.004 0.26969899 -0.00093642 0.00093298 -0.00000087 VJTIM 2 Mu2.0008 In2.005 In1.004 0.28932370 0.00000199 -0.00000086 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.004 0.29655218 -0.00009082 0.00009148 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19101228 0.00036583 -0.00035346 -0.00000013 VJTIM 2 Mu2.0002 In2.005 In1.005 0.19592789 -0.00004546 0.00006240 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.005 0.21864353 -0.00010979 0.00015500 -0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.005 0.21971837 -0.00002235 -0.00008277 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.005 0.22735487 0.00011633 -0.00014445 -0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.005 0.22875700 -0.00020434 0.00017675 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.005 0.24431468 0.00040480 -0.00029397 -0.00000012 VJTIM 2 Mu2.0008 In2.005 In1.005 0.26393939 -0.00007340 0.00006419 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.005 0.27116787 0.00037177 -0.00034617 -0.00000013 VJTIM 2 Mu2.0010 In2.005 In1.005 0.29457756 -0.00178080 0.00237132 -0.00000422 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36670957 0.00028496 0.00023212 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.36179396 0.00201781 0.00212371 0.00000429 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.33907832 0.00151464 0.00150196 0.00000227 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.33800348 0.00102201 0.00108652 0.00000111 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.33036698 0.00034281 0.00045101 0.00000015 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.32896485 -0.00221288 -0.00247723 0.00000548 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.31340717 -0.00163733 -0.00181554 0.00000297 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.29378246 -0.00035098 -0.00037782 0.00000013 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.28655398 -0.00006171 -0.00004598 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.26314429 -0.00058459 -0.00056165 0.00000033 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.24797402 -0.00008918 -0.00007831 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.23747720 0.00012767 0.00011952 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42843972 -0.00173946 -0.00202248 0.00000352 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.42352411 0.00030590 0.00053694 0.00000016 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.40080847 -0.00069583 -0.00082101 0.00000057 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.39973363 0.00161901 0.00191425 0.00000310 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.39209713 -0.00028021 -0.00033923 0.00000010 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.39069499 0.00104288 0.00121371 0.00000127 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.37513731 -0.00229197 -0.00265205 0.00000608 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.35551260 0.00042896 0.00049385 0.00000021 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.34828413 -0.00142106 -0.00118935 0.00000169 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.32487444 0.00555487 0.00562532 0.00003125 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.30970416 0.00168867 0.00168019 0.00000284 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.29920735 0.00265844 0.00240874 0.00000640 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51315532 0.00002000 0.00002252 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.50823971 -0.00011032 -0.00015211 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.48552407 -0.00047434 -0.00043376 0.00000021 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.48444923 -0.00025609 -0.00025249 0.00000006 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.47681272 -0.00003041 -0.00008160 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.47541059 0.00019298 0.00028524 0.00000006 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.45985291 0.00063954 0.00068362 0.00000044 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.44022820 0.00003245 0.00004159 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.43299972 -0.00012488 -0.00009336 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.40959004 0.00076421 0.00072843 0.00000056 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.39441976 0.00020807 0.00019238 0.00000004 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.38392295 0.00028336 0.00023439 0.00000007 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53795824 0.00119469 0.00133947 0.00000160 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.53304263 -0.00083579 -0.00096377 0.00000081 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.51032699 0.00063177 0.00061857 0.00000039 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.50925214 -0.00116084 -0.00118592 0.00000138 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.50161564 0.00004465 0.00012458 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.50021351 -0.00037649 -0.00038142 0.00000014 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.48465583 0.00041088 0.00032421 0.00000013 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.46503112 0.00003892 0.00006108 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.45780264 -0.00097775 -0.00068452 0.00000067 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.43439295 0.00256954 0.00198081 0.00000509 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.41922268 0.00087693 0.00064538 0.00000057 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.40872586 0.00197732 0.00136845 0.00000271 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58789562 0.00235585 0.00252672 0.00000595 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.58298001 -0.00145023 -0.00166728 0.00000242 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.56026437 0.00058580 0.00087331 0.00000051 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.55918953 -0.00110275 -0.00159411 0.00000176 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.55155302 0.00062464 0.00067618 0.00000042 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.55015089 -0.00057907 -0.00073635 0.00000043 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.53459321 0.00050928 0.00077567 0.00000040 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.51496850 -0.00013656 -0.00018063 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.50774002 0.00025350 0.00018283 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.48433034 -0.00032365 -0.00009785 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.46916006 -0.00025339 -0.00015518 0.00000004 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.45866325 -0.00101869 -0.00080006 0.00000082 VJTIM 2 Mu2.0001 In2.006 In1.004 0.18479370 -0.00002915 0.00004097 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.004 0.18970931 -0.00001950 0.00002259 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.21242495 -0.00035493 0.00031470 -0.00000011 VJTIM 2 Mu2.0004 In2.006 In1.004 0.21349979 -0.00021250 0.00021919 -0.00000005 VJTIM 2 Mu2.0005 In2.006 In1.004 0.22113630 -0.00019738 0.00018121 -0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.004 0.22253843 -0.00004895 0.00005424 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.004 0.23809611 0.00131451 -0.00127337 -0.00000167 VJTIM 2 Mu2.0008 In2.006 In1.004 0.25772082 -0.00009847 0.00009793 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.004 0.26494930 0.00005526 -0.00005965 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.004 0.28835898 -0.00092740 0.00096399 -0.00000089 VJTIM 2 Mu2.0001 In2.006 In1.005 0.15940939 0.00006972 -0.00005167 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.16432501 0.00004671 -0.00002076 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.18704065 0.00017104 -0.00013211 -0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.005 0.18811549 0.00000706 -0.00002008 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.005 0.19575199 0.00010794 -0.00009191 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.005 0.19715412 -0.00013527 0.00010512 -0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.005 0.21271180 -0.00043698 0.00039906 -0.00000017 VJTIM 2 Mu2.0008 In2.006 In1.005 0.23233651 0.00004440 -0.00003855 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.23956499 0.00009204 -0.00008645 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.005 0.26297468 -0.00135288 0.00146718 -0.00000198 VJTIM 2 Mu2.0011 In2.006 In1.005 0.27814495 -0.00030275 0.00034211 -0.00000010 VJTIM 2 Mu2.0012 In2.006 In1.005 0.28864177 -0.00011187 0.00014844 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.39831245 -0.00012451 -0.00016245 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.39339684 0.00003513 0.00004103 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.37068120 -0.00023375 -0.00031072 0.00000007 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.36960636 -0.00086846 -0.00094585 0.00000082 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.36196986 -0.00018246 -0.00021328 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.36056773 -0.00037382 -0.00042025 0.00000016 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.34501005 0.00251429 0.00278595 0.00000700 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.32538534 -0.00022793 -0.00024307 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.31815686 0.00019798 0.00020873 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.29474717 -0.00237948 -0.00250923 0.00000597 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.27957690 -0.00052953 -0.00053756 0.00000028 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.26908008 -0.00010341 -0.00007308 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.46004260 -0.00080950 -0.00082179 0.00000067 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.45512699 -0.00129626 -0.00119976 0.00000156 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.43241135 -0.00099590 -0.00105783 0.00000105 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.43133651 0.00038799 0.00041865 0.00000016 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.42370001 -0.00015213 -0.00017652 0.00000003 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.42229787 0.00062930 0.00066089 0.00000042 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.40674019 0.00140406 0.00153469 0.00000215 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.38711549 -0.00016600 -0.00017319 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.37988701 -0.00032815 -0.00029205 0.00000010 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.35647732 0.00316934 0.00333827 0.00001058 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.34130704 0.00075609 0.00078747 0.00000060 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.33081023 0.00039739 0.00040504 0.00000016 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.54475820 -0.00009121 -0.00001995 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.53984259 -0.00004514 -0.00004202 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.51712695 0.00029381 0.00025641 0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.51605211 -0.00003867 0.00007751 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.50841560 0.00011479 0.00013104 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.50701347 0.00001498 0.00004169 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.49145579 -0.00078485 -0.00086947 0.00000068 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.47183108 0.00006253 0.00006893 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.46460260 -0.00007184 -0.00007437 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.44119292 0.00103847 0.00112540 0.00000117 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.42602264 0.00021885 0.00023009 0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.41552583 -0.00001753 -0.00004652 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.56956112 0.00022251 0.00022158 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.56464551 -0.00006770 -0.00012162 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.54192987 0.00000916 0.00001551 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.54085502 -0.00021492 -0.00021517 0.00000005 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.53321852 -0.00001559 -0.00001029 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.53181639 -0.00005230 -0.00006314 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.51625871 0.00009873 0.00008591 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.49663400 0.00003237 0.00004072 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.48940552 -0.00015022 -0.00009942 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.46599583 0.00041058 0.00025378 0.00000010 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.45082556 0.00013493 0.00008982 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.44032874 0.00016546 0.00012198 0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.61949850 0.00021351 0.00027104 0.00000006 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.61458289 -0.00060757 -0.00055012 0.00000033 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.59186725 -0.00016489 -0.00012462 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.59079241 -0.00017816 -0.00025448 0.00000005 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.58315591 -0.00008560 -0.00009673 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.58175377 -0.00005638 -0.00009119 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.56619609 0.00056631 0.00061214 0.00000035 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.54657138 -0.00005917 -0.00006312 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.53934290 0.00000825 -0.00000648 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.51593322 0.00059237 0.00069543 0.00000041 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.50076294 0.00011384 0.00014413 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.49026613 -0.00002657 0.00000044 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.41775778 0.00015539 0.00018864 0.00000003 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.41284217 0.00036900 0.00046571 0.00000017 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.39012652 -0.00064254 -0.00078670 0.00000051 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.38905168 -0.00058926 -0.00074570 0.00000044 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.38141518 0.00037772 0.00046110 0.00000017 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.38001305 0.00019797 0.00021636 0.00000004 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.36445537 -0.00009594 -0.00014682 0.00000001 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.34483066 0.00052831 0.00061783 0.00000033 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.33760218 -0.00003287 -0.00004260 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.31419249 -0.00008979 -0.00001108 0.00000000 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.29902222 0.00000082 0.00000493 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.28852540 0.00019782 0.00012343 0.00000002 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.50982824 -0.00023247 -0.00017607 0.00000004 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.50491263 -0.00020113 -0.00018339 0.00000004 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.48219699 0.00049872 0.00043217 0.00000022 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.48112215 -0.00003125 0.00011734 0.00000000 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.47348564 -0.00044368 -0.00045264 0.00000020 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.47208351 -0.00019246 -0.00015129 0.00000003 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.45652583 -0.00101241 -0.00075887 0.00000077 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.43690112 -0.00002883 -0.00008873 0.00000000 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.42967264 -0.00001548 0.00001137 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.40626296 0.00136990 0.00044999 0.00000062 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.39109268 -0.00004662 -0.00021541 0.00000001 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.38059587 -0.00262601 -0.00138303 0.00000363 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.51760026 0.00002962 -0.00003017 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.51268465 0.00019948 0.00006261 0.00000001 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.48996901 -0.00024475 0.00004998 -0.00000001 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.48889417 0.00038415 0.00011172 0.00000004 VJTIM 2 Mu2.0005 In4.002 In3.006 -0.48125766 -0.00056563 -0.00045740 0.00000026 VJTIM 2 Mu2.0006 In4.002 In3.006 -0.47985553 0.00008339 -0.00004795 0.00000000 VJTIM 2 Mu2.0007 In4.002 In3.006 -0.46429785 0.00023188 -0.00025579 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0.00015126 0.00000002 VJTIM 3 Mu3.0009 In3.004 In1.008 -0.31026206 0.00026403 0.00029262 0.00000008 VJTIM 3 Mu3.0010 In3.004 In1.008 -0.31011698 0.00031388 0.00037716 0.00000012 VJTIM 3 Mu3.0011 In3.004 In1.008 -0.29609702 -0.00010378 -0.00011842 0.00000001 VJTIM 3 Mu3.0012 In3.004 In1.008 -0.27810099 0.00007914 0.00009180 0.00000001 VJTIM 3 Mu3.0013 In3.004 In1.008 -0.25749517 0.00007228 0.00005586 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.009 -0.58245582 0.00000449 0.00001389 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.009 -0.41823547 0.00051434 0.00058958 0.00000030 VJTIM 3 Mu3.0003 In3.004 In1.009 -0.39626364 -0.00043462 -0.00053702 0.00000023 VJTIM 3 Mu3.0004 In3.004 In1.009 -0.39482361 -0.00007052 -0.00004334 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.36866103 0.00032372 0.00037420 0.00000012 VJTIM 3 Mu3.0006 In3.004 In1.009 -0.36457177 0.00079827 0.00084479 0.00000067 VJTIM 3 Mu3.0007 In3.004 In1.009 -0.35509399 0.00035593 0.00034966 0.00000012 VJTIM 3 Mu3.0008 In3.004 In1.009 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0.00002479 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.005 0.21866458 0.00000538 0.00000581 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.005 0.24063641 -0.00017433 0.00022624 -0.00000004 VJTIM 3 Mu3.0004 In3.005 In1.005 0.24207644 0.00011444 -0.00009279 -0.00000001 VJTIM 3 Mu3.0005 In3.005 In1.005 0.26823902 -0.00003786 0.00003741 0.00000000 VJTIM 3 Mu3.0006 In3.005 In1.005 0.27232828 -0.00006925 0.00008314 -0.00000001 VJTIM 3 Mu3.0007 In3.005 In1.005 0.28180605 0.00000582 -0.00003083 0.00000000 VJTIM 3 Mu3.0008 In3.005 In1.005 0.28269051 -0.00024355 0.00028513 -0.00000007 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.50327762 -0.00010047 -0.00012766 0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.33905727 0.00011715 -0.00003247 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.31708544 0.00007554 0.00004426 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.31564541 0.00002329 0.00003991 0.00000000 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.28948283 0.00006393 0.00007318 0.00000000 VJTIM 3 Mu3.0006 In3.005 In1.006 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3 Mu3.0006 In3.005 In1.007 -0.34712372 0.00082551 0.00084662 0.00000070 VJTIM 3 Mu3.0007 In3.005 In1.007 -0.33764594 -0.00063410 -0.00063442 0.00000040 VJTIM 3 Mu3.0008 In3.005 In1.007 -0.33676149 -0.00021755 -0.00015808 0.00000003 VJTIM 3 Mu3.0009 In3.005 In1.007 -0.31761693 0.00105437 0.00124139 0.00000131 VJTIM 3 Mu3.0010 In3.005 In1.007 -0.31747184 0.00078252 0.00095029 0.00000074 VJTIM 3 Mu3.0011 In3.005 In1.007 -0.30345189 -0.00213509 -0.00123615 0.00000264 VJTIM 3 Mu3.0012 In3.005 In1.007 -0.28545586 0.00244092 0.00190743 0.00000466 VJTIM 3 Mu3.0013 In3.005 In1.007 -0.26485004 0.00203241 0.00175889 0.00000357 VJTIM 3 Mu3.0001 In3.005 In1.008 -0.64972336 0.00001141 0.00001256 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.008 -0.48550302 -0.00030896 -0.00025343 0.00000008 VJTIM 3 Mu3.0003 In3.005 In1.008 -0.46353119 0.00027650 0.00025828 0.00000007 VJTIM 3 Mu3.0004 In3.005 In1.008 -0.46209116 -0.00005120 -0.00003772 0.00000000 VJTIM 3 Mu3.0005 In3.005 In1.008 -0.43592858 -0.00015001 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0.00000835 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.009 -0.54357807 0.00078272 0.00098324 0.00000077 VJTIM 3 Mu3.0003 In3.007 In1.009 -0.52160624 -0.00087766 -0.00095438 0.00000084 VJTIM 3 Mu3.0004 In3.007 In1.009 -0.52016621 -0.00008788 -0.00010384 0.00000001 VJTIM 3 Mu3.0005 In3.007 In1.009 -0.49400364 0.00052233 0.00058994 0.00000031 VJTIM 3 Mu3.0006 In3.007 In1.009 -0.48991437 0.00137669 0.00145727 0.00000201 VJTIM 3 Mu3.0007 In3.007 In1.009 -0.48043660 0.00071844 0.00064043 0.00000046 VJTIM 3 Mu3.0008 In3.007 In1.009 -0.47955214 0.00146145 0.00155617 0.00000227 VJTIM 3 Mu3.0009 In3.007 In1.009 -0.46040758 0.00035695 -0.00005219 -0.00000002 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.46026250 -0.00064676 -0.00037360 0.00000024 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.44624254 0.00062941 0.00036217 0.00000023 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.42824651 0.00017997 0.00022629 0.00000004 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.40764069 0.00210045 0.00178415 0.00000375 VJTIM 3 Mu3.0001 In3.007 In1.010 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0.00261649 0.00293724 0.00000769 VJTIM 3 Mu3.0009 In4.003 In2.003 -0.32313265 -0.00083371 -0.00026241 0.00000022 VJTIM 3 Mu3.0010 In4.003 In2.003 -0.32298757 -0.00154506 -0.00083944 0.00000130 VJTIM 3 Mu3.0011 In4.003 In2.003 -0.30896761 0.00029103 0.00031160 0.00000009 VJTIM 3 Mu3.0012 In4.003 In2.003 -0.29097159 -0.00012266 -0.00012202 0.00000001 VJTIM 3 Mu3.0013 In4.003 In2.003 -0.27036577 0.00071208 0.00076304 0.00000054 VJTIM 3 Mu3.0001 In4.003 In2.004 -0.68773870 -0.00001746 -0.00000579 0.00000000 VJTIM 3 Mu3.0002 In4.003 In2.004 -0.52351835 0.00008445 0.00010848 0.00000001 VJTIM 3 Mu3.0003 In4.003 In2.004 -0.50154652 0.00008372 0.00007786 0.00000001 VJTIM 3 Mu3.0004 In4.003 In2.004 -0.50010649 0.00059324 0.00056617 0.00000034 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.47394391 0.00128839 0.00138571 0.00000179 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.46985465 -0.00072325 -0.00078395 0.00000057 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.46037687 0.00109005 0.00095537 0.00000104 VJTIM 3 Mu3.0008 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0.00000009 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.24004289 0.00000246 0.00005967 0.00000000 VJTIM 4 Mu4.0008 In3.004 In2.003 -0.22288786 -0.00202494 -0.00198931 0.00000403 VJTIM 4 Mu4.0009 In3.004 In2.003 -0.20530877 0.00020554 0.00014179 0.00000003 VJTIM 4 Mu4.0010 In3.004 In2.003 -0.19600512 0.00029591 0.00021640 0.00000006 VJTIM 4 Mu4.0011 In3.004 In2.003 -0.17661319 0.00047151 0.00040823 0.00000019 VJTIM 4 Mu4.0012 In3.004 In2.003 -0.16445682 -0.00069044 -0.00070517 0.00000049 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.41738393 0.00034891 0.00038714 0.00000014 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.40189008 -0.00021529 -0.00017960 0.00000004 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.39197018 0.00000605 0.00001627 0.00000000 VJTIM 4 Mu4.0004 In3.004 In2.004 -0.38269997 0.00119155 0.00141032 0.00000168 VJTIM 4 Mu4.0005 In3.004 In2.004 -0.37635537 -0.00053594 -0.00061503 0.00000033 VJTIM 4 Mu4.0006 In3.004 In2.004 -0.36442691 -0.00091036 -0.00095856 0.00000087 VJTIM 4 Mu4.0007 In3.004 In2.004 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4 Mu4.0008 In3.004 In2.005 -0.39004004 -0.00042628 -0.00044712 0.00000019 VJTIM 4 Mu4.0009 In3.004 In2.005 -0.37246095 0.00020260 0.00015354 0.00000003 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.36315730 0.00006351 -0.00000757 0.00000000 VJTIM 4 Mu4.0011 In3.004 In2.005 -0.34376537 -0.00006929 -0.00010914 0.00000001 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.33160900 0.00031751 0.00033089 0.00000011 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.49892379 -0.00012522 -0.00016303 0.00000002 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.48342994 -0.00009702 -0.00006821 0.00000001 VJTIM 4 Mu4.0003 In3.004 In2.006 -0.47351004 -0.00029487 -0.00022022 0.00000006 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.46423983 0.00046423 0.00050419 0.00000023 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.45789523 -0.00004237 -0.00003040 0.00000000 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.44596678 0.00004591 0.00002816 0.00000000 VJTIM 4 Mu4.0007 In3.004 In2.006 -0.43879795 -0.00165870 -0.00178615 0.00000296 VJTIM 4 Mu4.0008 In3.004 In2.006 -0.42164292 0.00017079 0.00017983 0.00000003 VJTIM 4 Mu4.0009 In3.004 In2.006 -0.40406383 0.00008405 0.00010766 0.00000001 VJTIM 4 Mu4.0010 In3.004 In2.006 -0.39476018 -0.00038363 -0.00040132 0.00000015 VJTIM 4 Mu4.0011 In3.004 In2.006 -0.37536825 -0.00013104 -0.00014068 0.00000002 VJTIM 4 Mu4.0012 In3.004 In2.006 -0.36321188 0.00003997 0.00003915 0.00000000 VJTIM 4 Mu4.0001 In3.005 In2.002 0.23427047 -0.00015961 0.00016758 -0.00000003 VJTIM 4 Mu4.0002 In3.005 In2.002 0.24976432 -0.00012289 0.00012081 -0.00000001 VJTIM 4 Mu4.0003 In3.005 In2.002 0.25968422 0.00017879 -0.00022756 -0.00000004 VJTIM 4 Mu4.0004 In3.005 In2.002 0.26895443 -0.00001724 0.00000377 0.00000000 VJTIM 4 Mu4.0005 In3.005 In2.002 0.27529903 -0.00044998 0.00048206 -0.00000022 VJTIM 4 Mu4.0006 In3.005 In2.002 0.28722748 -0.00021469 0.00023138 -0.00000005 VJTIM 4 Mu4.0007 In3.005 In2.002 0.29439631 -0.00038246 0.00050998 -0.00000020 VJTIM 4 Mu4.0001 In3.005 In2.003 -0.39223919 0.00053758 0.00052905 0.00000028 VJTIM 4 Mu4.0002 In3.005 In2.003 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Mu3.0001 Se3.011 In1.010 In1.010 0.28117121 -0.00004336 0.00005285 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.27199125 0.00003702 -0.00005219 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29032535 -0.00001742 0.00002048 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24038837 0.00003500 -0.00004391 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.27251816 -0.00001325 0.00001752 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28251021 0.00000832 -0.00000495 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.20878549 -0.00001648 0.00001747 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.24091528 0.00009916 -0.00011639 -0.00000001 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.29226866 -0.00001116 0.00001389 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.25090733 0.00002292 -0.00003670 0.00000000 VJAIP 3 Mu3.0002 Se3.012 In2.006 In2.006 0.28303712 0.00004133 -0.00005454 0.00000000 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.28391068 -0.00000069 0.00000081 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.28288496 -0.00000241 -0.00000569 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28666875 -0.00006870 0.00008795 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27675523 -0.00003115 0.00003715 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26898321 -0.00003516 0.00005088 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27508597 -0.00006685 0.00005196 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24348309 -0.00002748 0.00002838 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27807773 -0.00010316 0.00012960 -0.00000001 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27606957 0.00022763 -0.00033242 -0.00000008 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28798625 0.00009645 -0.00013149 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28191448 0.00003725 -0.00005564 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25031160 -0.00001527 0.00001976 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28490624 -0.00016421 0.00020561 -0.00000003 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29243344 0.00004685 -0.00006617 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28741202 -0.00000731 0.00002545 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25580914 -0.00000757 0.00002076 0.00000000 VJAIP 4 Mu4.0002 Se4.006 In2.006 In2.006 0.29040378 -0.00015048 0.00018088 -0.00000003 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.27633714 0.00007420 -0.00009222 -0.00000001 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.004 0.29859844 -0.00028861 0.00037552 -0.00000011 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.22640015 -0.00010729 0.00011947 -0.00000001 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.24866146 0.00030108 -0.00034931 -0.00000011 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.25898663 0.00045543 -0.00054865 -0.00000025 VJAIM 1 Mu1.0002 Se1.015 In2.006 In2.005 0.28124793 -0.00055162 0.00067621 -0.00000037 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.27090331 0.00015062 -0.00018027 -0.00000003 VJAIM 1 Mu1.0002 Se1.016 In2.006 In2.005 0.29316462 -0.00038295 0.00046725 -0.00000018 VJAIM 1 Mu1.0001 Se1.014 In3.007 In3.006 0.29439686 0.00004645 -0.00004511 0.00000000 VJAIM 1 Mu1.0001 Se2.009 In2.005 In1.010 0.29449078 -0.00002191 0.00003142 0.00000000 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.26288790 0.00004759 -0.00005753 0.00000000 VJAIM 1 Mu1.0002 Se2.009 In2.006 In1.010 0.28514921 0.00079585 -0.00101711 -0.00000081 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.27572525 0.00002759 -0.00002863 0.00000000 VJAIM 1 Mu1.0002 Se3.011 In3.007 In1.010 0.29798655 -0.00009337 0.00010556 -0.00000001 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.27802390 -0.00042289 0.00051936 -0.00000022 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.005 0.29578537 0.00019355 -0.00024908 -0.00000005 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.26418249 -0.00014164 0.00017356 -0.00000002 VJAIM 1 Mu1.0002 Se3.011 In4.003 In2.006 0.28644380 0.00044853 -0.00056930 -0.00000026 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.28122279 0.00045701 -0.00055203 -0.00000025 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.28312631 0.00004452 -0.00006078 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.25152343 -0.00024278 0.00028207 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27602774 0.00007403 -0.00008947 -0.00000001 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28410990 -0.00056496 0.00071891 -0.00000041 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29602659 0.00023247 -0.00027848 -0.00000006 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27883122 -0.00056054 0.00068295 -0.00000038 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29333782 -0.00141690 0.00182378 -0.00000258 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28556580 0.00034835 -0.00048381 -0.00000017 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.29166856 -0.00034175 0.00043603 -0.00000015 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.26006568 -0.00024600 0.00030313 -0.00000007 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28456999 0.00003730 -0.00004797 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In3.006 In1.010 0.29984282 0.00001590 -0.00000735 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27434270 -0.00025428 0.00028644 -0.00000007 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27664136 0.00006216 -0.00008008 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29440283 -0.00010528 0.00013511 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26279995 -0.00000353 0.00000558 0.00000000 VJAIM 3 Mu3.0002 Se1.014 In4.003 In2.006 0.29492974 0.00003368 -0.00004370 0.00000000 VJAIM 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29538642 0.00040122 -0.00052612 -0.00000021 VJAIM 3 Mu3.0001 Se2.009 In3.006 In2.006 0.29554773 0.00009669 -0.00013496 -0.00000001 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27004761 -0.00036086 0.00047723 -0.00000017 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29032535 0.00001298 -0.00001896 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24038837 0.00000076 -0.00000051 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.27251816 -0.00000010 0.00000031 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28251021 -0.00000047 0.00000172 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28666875 -0.00000184 0.00000542 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27675523 -0.00002934 0.00003996 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26898321 0.00002138 -0.00002950 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27508597 -0.00019015 0.00020734 -0.00000004 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24348309 -0.00003891 0.00004223 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27807773 0.00003828 -0.00004535 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27606957 -0.00028997 0.00042450 -0.00000012 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28798625 0.00004927 -0.00005511 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28191448 0.00002242 -0.00002862 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25031160 0.00000326 -0.00000476 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28490624 -0.00001254 0.00001605 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29243344 -0.00003684 0.00005446 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28741202 0.00002401 -0.00003036 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9918 1.9915 1.9899 1.9892 1.9864 1.9845 1.9772 1.9754 1.9753 1 FE 1s 0.5825 -0.1002 0.0483 0.0491 0.0851 0.0182 -0.1146 -0.0010 -0.0877 0.0672 2 FE 1s 1.0283 -0.1899 0.0911 0.0893 0.1542 0.0329 -0.2096 -0.0022 -0.1790 0.1367 3 FE 1s 0.6671 -0.1265 0.0641 0.0817 0.1499 0.0344 -0.2264 -0.0013 -0.1267 0.0981 4 FE 1s 0.0717 0.1528 -0.0692 -0.0405 -0.0650 -0.0046 0.0537 0.0021 0.1801 -0.1379 5 FE 1s -0.0118 -0.0177 0.0068 -0.0047 -0.0093 -0.0041 0.0115 -0.0005 -0.0467 0.0347 6 FE 1s 0.0065 -0.0071 0.0016 -0.0076 -0.0182 -0.0058 0.0432 0.0000 0.0036 -0.0028 7 FE 2px 0.0000 0.0330 0.0636 0.0878 -0.0442 -0.0974 -0.0135 -0.0052 0.0185 0.0228 8 FE 2px 0.0002 0.2176 0.4176 0.5813 -0.2916 -0.6515 -0.0895 -0.0354 0.1267 0.1562 9 FE 2px 0.0003 0.1156 0.2251 0.2831 -0.1391 -0.3700 -0.0483 -0.0024 0.0576 0.0711 10 FE 2px 0.0000 0.0277 0.0673 0.0338 -0.0346 0.0989 0.0066 0.0060 -0.0446 -0.0608 11 FE 2px -0.0008 0.0250 0.0529 0.1346 -0.0999 0.2412 0.0177 -0.0654 -0.0127 -0.0177 12 FE 2pz 0.0000 -0.0539 0.0090 -0.0552 -0.1047 -0.0029 -0.0830 0.0002 0.0317 -0.0227 13 FE 2pz 0.0002 -0.3530 0.0580 -0.3654 -0.6910 -0.0178 -0.5565 0.0015 0.2167 -0.1557 14 FE 2pz -0.0074 -0.1930 0.0348 -0.1847 -0.3469 -0.0034 -0.3329 0.0006 0.0983 -0.0705 15 FE 2pz 0.0196 -0.0863 0.0278 -0.0412 -0.1059 -0.0358 0.2509 -0.0007 -0.0671 0.0515 16 FE 2pz 0.0264 -0.0047 -0.0040 -0.0343 -0.0761 -0.0228 0.1608 -0.0001 0.0125 -0.0099 17 FE 3d0 0.0063 0.0087 -0.0035 0.0015 0.0064 -0.0010 0.0023 -0.0006 0.0443 -0.0350 18 FE 3d0 0.0068 0.0086 -0.0037 -0.0020 -0.0028 -0.0024 0.0187 -0.0001 0.0286 -0.0225 19 FE 3d0 0.0048 0.0036 -0.0036 -0.0107 -0.0204 -0.0036 0.0171 -0.0005 -0.0004 -0.0008 20 FE 3d1+ 0.0000 -0.0106 -0.0323 0.0645 -0.0368 0.0772 0.0060 -0.0660 0.0850 0.1137 21 FE 3d1+ -0.0013 -0.0030 -0.0146 0.0629 -0.0404 0.0825 0.0080 -0.0529 0.0390 0.0501 22 FE 3d1+ -0.0005 0.0163 0.0355 0.0880 -0.0655 0.1617 0.0119 -0.0493 0.0100 0.0140 23 FE 3d2+ 0.0002 0.0045 0.0152 -0.0436 0.0257 -0.0447 -0.0033 -0.1049 -0.0273 -0.0391 24 FE 3d2+ 0.0009 -0.0006 0.0032 -0.0385 0.0257 -0.0486 -0.0048 -0.0638 -0.0090 -0.0123 25 FE 3d2+ 0.0003 -0.0152 -0.0315 -0.1015 0.0747 -0.1843 -0.0142 0.0353 -0.0193 -0.0259 26 FE 4f0 -0.0003 0.0008 -0.0003 0.0002 -0.0007 0.0012 -0.0011 -0.0001 0.0001 -0.0001 27 FE 4f1+ -0.0001 0.0003 0.0024 0.0003 -0.0016 -0.0013 -0.0017 0.0002 -0.0015 -0.0027 28 FE 4f2+ 0.0001 -0.0011 -0.0020 -0.0005 -0.0003 -0.0005 0.0006 0.0040 0.0013 0.0018 29 FE 4f3+ 0.0001 0.0018 -0.0004 0.0007 0.0009 -0.0002 -0.0003 0.0001 0.0005 -0.0003 30 H1 1s 0.0008 0.0645 0.0391 -0.0822 -0.0118 0.0185 -0.0066 0.0302 0.0120 0.2342 31 H1 1s 0.0004 0.0029 0.0248 0.0290 -0.0534 0.0885 0.0414 0.0002 0.0000 0.0930 32 H2 1s 0.0013 0.0652 -0.1016 0.0179 -0.0951 -0.0251 -0.0255 -0.0356 -0.3245 -0.0011 33 H2 1s 0.0019 -0.0248 -0.0200 -0.0577 -0.0101 -0.1054 0.0584 -0.0022 -0.1297 0.0058 34 O1 1s -0.0327 -0.3096 -0.1852 0.2433 0.0005 -0.0364 0.0503 0.0333 0.0202 0.0294 35 O1 1s 0.0377 0.3682 0.2374 -0.2455 -0.0267 0.1060 -0.0506 -0.0923 -0.0378 -0.0709 36 O1 2px -0.0154 -0.0180 -0.0060 -0.0498 -0.0258 0.0254 0.0074 0.0637 0.0223 0.4775 37 O1 2px -0.0155 -0.0268 -0.0270 -0.0433 0.0003 -0.0131 -0.0173 0.0608 0.0290 0.3929 38 O1 2px 0.0008 0.0093 -0.0296 -0.0723 0.0536 -0.1056 -0.0365 0.0296 0.0331 0.0630 39 O23 1s -0.0632 -0.3155 0.4658 -0.0908 0.2073 0.0281 0.1160 -0.0326 -0.0182 -0.0285 40 O23 1s 0.0737 0.3541 -0.5616 0.0718 -0.2097 -0.0974 -0.1339 0.0923 0.0600 0.0540 41 O23 2px 0.0151 0.0313 0.0395 0.0287 0.0234 0.0658 0.0040 0.7321 0.2783 -0.0589 42 O23 2px 0.0156 0.0210 0.0121 0.0061 0.0204 0.0114 0.0195 0.6174 0.2283 -0.0345 43 O23 2px 0.0004 -0.0458 -0.0457 -0.1552 0.1114 -0.2767 0.0086 0.1740 0.0290 0.0244 44 O23 2py 0.0265 0.0088 -0.0403 -0.0061 0.0958 0.0105 0.0016 -0.3366 0.6075 0.0328 45 O23 2py 0.0273 0.0051 -0.0542 -0.0153 0.0643 -0.0170 0.0332 -0.2764 0.4889 0.0375 46 O23 2py -0.0005 -0.0318 0.0211 0.0081 -0.0121 0.0259 0.0530 -0.0658 0.0509 0.0361 47 N1 1s 0.0215 -0.0013 0.0191 0.0209 -0.1030 0.0698 0.1392 -0.0173 0.0027 -0.0015 48 N1 2px -0.0459 0.0041 -0.0469 -0.0521 0.2441 -0.1730 -0.3361 0.0372 -0.0034 0.0018 49 N1 2px -0.0374 -0.0193 -0.0935 -0.1346 0.2714 -0.3210 -0.2886 0.0727 0.0146 0.0143 50 N1 2py -0.0793 0.0048 -0.0865 -0.0983 0.4290 -0.3160 -0.5828 0.0763 -0.0050 0.0045 51 N1 2py -0.0655 -0.0012 -0.0883 -0.1289 0.3867 -0.3445 -0.4842 0.0667 0.0011 -0.0080 52 N1 2pz -0.0637 0.0018 -0.0711 -0.0834 0.3469 -0.2616 -0.4669 0.0541 -0.0047 0.0057 53 N1 2pz -0.0787 0.0151 -0.0807 -0.0762 0.4109 -0.2766 -0.5699 0.0790 0.0092 -0.0061 54 N2 1s 0.0113 -0.0148 -0.0200 -0.0651 0.0044 -0.0985 0.0599 0.0170 0.0004 -0.0017 55 N2 2px 0.0483 -0.0737 -0.1002 -0.3173 0.0312 -0.4973 0.2866 0.0835 0.0008 -0.0044 56 N2 2px 0.0406 -0.0809 -0.1229 -0.3488 0.0923 -0.5734 0.2241 0.0933 -0.0012 0.0042 57 N2 2pz -0.0336 0.0520 0.0729 0.2262 -0.0265 0.3562 -0.1976 -0.0533 -0.0023 0.0024 58 N2 2pz -0.0413 0.0635 0.0788 0.2544 -0.0123 0.3948 -0.2466 -0.0777 0.0060 -0.0016 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0946 1.0793 0.9812 0.0218 0.0201 0.0180 0.0148 0.0119 0.0114 0.0089 1 FE 1s 0.0003 -0.0007 0.0001 0.2059 -0.0027 0.0040 0.0979 -0.0197 0.1716 0.0794 2 FE 1s 0.0011 -0.0010 0.0000 0.5684 -0.0078 0.0107 0.2763 -0.0670 0.5546 0.2627 3 FE 1s -0.0003 -0.0025 0.0003 0.1220 -0.0007 0.0034 0.0559 0.0224 -0.1049 -0.0557 4 FE 1s -0.0029 0.0543 0.0001 -1.5856 0.0219 -0.0307 -0.9031 0.1893 -1.8535 -1.1607 5 FE 1s 0.0010 -0.0104 -0.0001 0.3676 -0.0059 0.0065 0.2046 -0.0791 0.7457 0.5844 6 FE 1s -0.0001 -0.0029 0.0000 -0.0032 0.0003 -0.0002 0.0022 0.0075 -0.0762 -0.0704 7 FE 2px -0.0022 0.0000 0.0021 -0.0005 -0.0269 0.0019 -0.0004 -0.0401 -0.0034 -0.0159 8 FE 2px -0.0160 0.0002 0.0152 -0.0035 -0.2196 0.0167 -0.0033 -0.3465 -0.0302 -0.1423 9 FE 2px 0.0109 -0.0002 -0.0018 0.0006 0.0792 0.0125 0.0015 0.1869 0.0190 0.1061 10 FE 2px -0.0118 0.0000 -0.0135 0.0052 0.3260 -0.0976 0.0056 0.5071 0.0322 0.1728 11 FE 2px -0.0686 0.0007 0.0261 -0.0010 -0.0879 0.0295 -0.0012 0.1859 0.0183 -0.0320 12 FE 2pz 0.0000 0.0012 0.0000 -0.0259 0.0002 -0.0003 -0.0146 -0.0048 0.0616 0.0597 13 FE 2pz 0.0002 0.0087 0.0000 -0.2129 0.0022 -0.0030 -0.1240 -0.0400 0.5254 0.5281 14 FE 2pz 0.0001 0.0038 -0.0002 0.0158 -0.0011 0.0000 0.0458 0.0225 -0.3272 -0.3578 15 FE 2pz 0.0006 -0.0240 -0.0002 0.4207 -0.0010 0.0036 0.2618 0.0522 -0.6072 -0.6833 16 FE 2pz -0.0001 0.0144 -0.0001 0.0042 -0.0013 0.0016 -0.0262 -0.0165 0.1890 0.1522 17 FE 3d0 -0.0021 1.2208 -0.0147 0.1567 -0.0042 -0.0014 0.2833 0.0425 -0.5374 0.5627 18 FE 3d0 -0.0001 0.3669 -0.0026 -0.1226 0.0046 0.0034 -0.3520 -0.0581 0.7473 -0.8864 19 FE 3d0 -0.0001 0.0193 0.0005 -0.0610 0.0004 0.0047 -0.1380 -0.0256 0.2815 -0.0922 20 FE 3d1+ 0.8245 -0.0087 -0.9550 -0.0041 0.1426 0.1515 -0.0031 0.4157 0.0429 -0.1274 21 FE 3d1+ 0.2193 -0.0032 -0.2587 0.0111 -0.0807 -0.2985 0.0055 -0.9137 -0.0886 0.2730 22 FE 3d1+ -0.0860 0.0005 0.0430 -0.0040 -0.1620 0.0700 -0.0007 0.0618 0.0032 -0.0177 23 FE 3d2+ -0.9680 -0.0102 -0.8073 0.0031 0.2037 -0.0471 -0.0055 -0.5132 -0.0344 -0.0201 24 FE 3d2+ -0.2641 -0.0040 -0.2232 -0.0067 -0.2203 0.1505 0.0088 0.9814 0.0682 -0.0145 25 FE 3d2+ 0.1137 -0.0010 -0.0322 0.0037 0.0468 -0.0778 0.0057 0.0594 0.0013 0.0902 26 FE 4f0 -0.0001 -0.0018 0.0001 0.0099 -0.0003 -0.0002 0.0106 0.0008 -0.0251 0.0216 27 FE 4f1+ 0.0006 0.0000 0.0001 0.0006 0.0050 0.0022 0.0004 0.0136 -0.0016 -0.0052 28 FE 4f2+ -0.0014 -0.0001 -0.0003 0.0000 0.0104 0.0013 0.0000 -0.0093 -0.0038 -0.0063 29 FE 4f3+ 0.0000 -0.0001 0.0000 0.0015 0.0006 -0.0002 -0.0018 0.0015 -0.0033 0.0067 30 H1 1s -0.0315 0.0201 0.0188 0.0377 -0.0191 0.3394 -0.2664 -0.0060 0.0426 0.0464 31 H1 1s -0.0550 0.0052 0.0220 0.1596 -0.0594 0.4105 -0.1695 0.0093 0.0355 0.0504 32 H2 1s 0.0317 0.0389 -0.0192 0.0959 0.0193 -0.3300 -0.5381 -0.0017 0.0906 0.0619 33 H2 1s 0.0558 0.0092 -0.0222 0.3451 0.0557 -0.3968 -0.3418 -0.0224 0.0668 0.0786 34 O1 1s -0.0652 0.0071 0.0195 -0.2028 0.1127 0.2475 -0.3336 0.4148 -0.0266 0.3480 35 O1 1s 0.1001 -0.0259 -0.0215 0.0292 -0.0583 -0.1790 0.0697 -0.0881 -0.0894 0.1887 36 O1 2px -0.0782 0.0318 0.0371 -0.4157 0.2080 -0.6322 0.2818 0.2936 0.1381 -0.0050 37 O1 2px -0.0845 0.0398 0.0378 -0.0007 -0.0598 0.1645 -0.1275 0.0333 -0.0697 -0.1156 38 O1 2px 0.0020 0.0146 -0.0002 -0.0995 -0.0170 0.0135 -0.0879 -0.1145 -0.0743 -0.0925 39 O23 1s 0.0653 0.0132 -0.0197 -0.3944 -0.1052 -0.2635 -0.6813 -0.4012 -0.1535 0.5304 40 O23 1s -0.0989 -0.0509 0.0218 0.0426 0.0574 0.1698 0.1408 0.1066 -0.1639 0.2824 41 O23 2px -0.0731 -0.0314 -0.1192 0.4370 -0.8938 -0.4984 -0.2906 0.3452 -0.0738 -0.0020 42 O23 2px -0.0664 -0.0393 -0.1085 -0.0103 0.5651 0.2297 0.1338 -0.1831 0.0476 0.0527 43 O23 2px 0.0819 -0.0157 -0.0460 0.0961 0.2788 0.0448 0.0915 -0.3203 0.0328 0.0907 44 O23 2py -0.0483 -0.0524 0.1128 0.7687 0.7441 -0.3994 -0.4916 0.1780 -0.1697 -0.0439 45 O23 2py -0.0579 -0.0657 0.1071 -0.0232 -0.3965 0.0515 0.2195 0.1148 0.1302 0.1030 46 O23 2py -0.0438 -0.0246 0.0259 0.1614 -0.1858 -0.0087 0.1472 0.0212 0.1143 0.0874 47 N1 1s -0.0175 -0.0005 0.0089 0.0555 -0.0272 -0.0033 0.0384 -0.0389 0.1623 0.1033 48 N1 2px 0.0493 -0.0019 -0.0323 -0.1216 0.0480 -0.0055 -0.0788 0.0774 -0.2998 -0.1392 49 N1 2px 0.1065 0.0072 -0.0392 -0.0979 0.0643 -0.0503 -0.0559 -0.3476 -0.1579 -0.1339 50 N1 2py 0.0942 -0.0029 -0.0343 -0.2108 0.1083 -0.0018 -0.1383 0.0562 -0.5222 -0.2682 51 N1 2py 0.1420 0.0128 -0.0588 -0.1702 0.0786 -0.1067 -0.0926 -0.1655 -0.2416 -0.1441 52 N1 2pz 0.0751 0.0130 -0.0360 -0.1699 0.0626 -0.0066 -0.1369 0.0620 -0.3868 -0.3067 53 N1 2pz 0.1195 -0.0126 -0.0472 -0.1971 0.1278 -0.0845 -0.0525 -0.2070 -0.3823 -0.0487 54 N2 1s 0.0174 -0.0006 -0.0089 0.0278 0.0252 0.0066 0.0197 0.0202 0.0828 0.0657 55 N2 2px 0.1060 -0.0003 -0.0461 0.1228 0.1100 0.0093 0.0819 0.0189 0.3000 0.2201 56 N2 2px 0.1765 -0.0100 -0.0708 0.1070 0.0963 -0.1145 0.0567 -0.3626 0.0995 0.2484 57 N2 2pz -0.0749 0.0080 0.0360 -0.0855 -0.0566 -0.0024 -0.0700 -0.0179 -0.1930 -0.2070 58 N2 2pz -0.1195 -0.0047 0.0473 -0.1053 -0.1234 0.0746 -0.0271 0.2637 -0.1618 -0.1244 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0087 0.0062 0.0038 0.0035 0.0027 0.0026 0.0023 0.0022 0.0020 0.0019 1 FE 1s -0.0113 -0.0007 0.0498 -0.2221 0.0855 -0.3514 -0.0134 0.0881 -0.5756 -0.0892 2 FE 1s -0.0344 -0.0017 0.1849 -0.8443 0.3553 -1.4591 -0.0446 0.3595 -2.5201 -0.4063 3 FE 1s -0.0008 -0.0025 -0.0798 0.4325 -0.2844 1.1589 -0.0093 -0.2497 2.4060 0.4450 4 FE 1s 0.2006 0.0275 -0.8367 3.0719 -0.3501 1.3273 0.0019 0.0719 -1.6974 -0.3609 5 FE 1s -0.1069 -0.0117 0.3754 -1.3592 0.1678 -0.6063 0.1110 -0.1856 0.5579 -0.0013 6 FE 1s 0.0138 0.0013 -0.0248 0.0816 -0.0030 0.0033 -0.0195 0.0364 -0.0886 0.0064 7 FE 2px -0.0719 0.0458 0.0261 0.0067 0.1244 0.0293 -0.0040 -0.0071 -0.0028 0.0111 8 FE 2px -0.6402 0.4305 0.2642 0.0686 1.3642 0.3207 -0.0619 -0.0843 -0.0280 0.1354 9 FE 2px 0.4650 -0.3576 -0.2735 -0.0738 -1.6797 -0.3928 0.0524 0.1029 0.0324 -0.1860 10 FE 2px 0.8425 -0.4377 0.5394 0.1559 0.4789 0.1252 0.5428 0.3023 0.0489 0.1447 11 FE 2px -0.1371 -0.0570 -0.3343 -0.0971 0.0862 0.0145 -0.0145 -0.0427 -0.0094 0.0495 12 FE 2pz -0.0114 -0.0012 0.0029 -0.0182 -0.0295 0.1246 -0.0149 0.0217 -0.0663 0.0029 13 FE 2pz -0.1006 -0.0114 0.0290 -0.1901 -0.3242 1.3663 -0.1582 0.2336 -0.8043 0.0335 14 FE 2pz 0.0636 0.0139 -0.0320 0.2235 0.4093 -1.7056 0.2269 -0.3412 1.0892 -0.0562 15 FE 2pz 0.1495 0.0001 -0.1784 0.5742 -0.0806 0.1939 -0.3512 0.6246 -1.2584 0.1509 16 FE 2pz -0.0306 -0.0021 0.0878 -0.3076 -0.0612 0.2893 0.0554 -0.1303 0.4098 0.0016 17 FE 3d0 -0.1312 -0.0148 -0.0111 0.0343 -0.0236 0.1088 0.0057 -0.0176 0.0391 0.0030 18 FE 3d0 0.2053 0.0237 0.0163 -0.0525 0.0390 -0.1895 -0.0175 0.0491 -0.1442 -0.0150 19 FE 3d0 0.0219 0.0024 0.0545 -0.1833 0.0074 0.0651 0.1375 -0.2387 0.3610 -0.0428 20 FE 3d1+ -0.5636 -0.2913 0.0188 -0.0039 -0.0879 -0.0195 0.0605 0.0467 0.0098 -0.0087 21 FE 3d1+ 1.2197 0.3698 0.2193 0.0826 0.3965 0.0828 -0.2988 -0.2221 -0.0540 0.0330 22 FE 3d1+ -0.1047 0.1478 -0.0732 -0.0351 -0.3703 -0.0831 -0.1605 -0.1072 0.0253 -0.0364 23 FE 3d2+ -0.0417 -0.5879 -0.1360 -0.0255 0.1381 0.0323 0.0199 0.0090 0.0009 0.0042 24 FE 3d2+ -0.1628 1.2922 0.1574 0.0131 -0.4759 -0.1081 0.0280 0.0366 0.0157 -0.0255 25 FE 3d2+ 0.4073 -0.0467 -0.0563 0.0024 0.3695 0.0866 0.0569 0.0383 -0.0167 0.0172 26 FE 4f0 -0.0040 -0.0040 -0.0006 -0.0174 0.0211 -0.1162 -0.3768 0.5724 0.1879 0.5541 27 FE 4f1+ -0.0035 -0.0333 0.0057 0.0042 -0.0383 -0.0608 -0.5459 -0.8894 -0.2217 0.8249 28 FE 4f2+ -0.0129 0.0324 0.0002 0.0007 -0.0582 -0.0090 1.0169 0.1263 -0.1494 0.8864 29 FE 4f3+ 0.0035 -0.0069 -0.0099 0.0014 -0.0235 -0.0204 -0.5681 0.7997 0.1517 0.4084 30 H1 1s 0.0424 -0.1363 0.0114 0.0834 -0.2025 0.0209 -0.1289 -0.1367 0.1395 0.0535 31 H1 1s 0.0208 -0.0931 -0.0114 -0.0606 -0.1812 -0.1020 -0.2273 -0.0984 -0.0748 0.0982 32 H2 1s -0.0577 0.1450 -0.0712 0.1533 0.1558 0.2003 0.1306 0.0758 0.3262 0.0318 33 H2 1s -0.0378 0.0899 0.0377 -0.0699 0.2085 -0.0511 0.0958 0.3151 -0.1005 0.0267 34 O1 1s 0.1987 -0.2864 0.3257 -0.0018 0.7880 -0.2706 -0.1878 0.0296 -0.1641 0.0004 35 O1 1s 0.1142 -0.1701 0.2785 -0.0451 0.7724 -0.2384 -0.4124 0.0606 -0.2299 -0.0012 36 O1 2px -0.0739 -0.0962 0.0772 -0.0118 0.0419 -0.0879 -0.1243 -0.0627 0.0102 0.0346 37 O1 2px -0.1632 0.2323 -0.1469 0.0205 -0.0301 0.1147 0.4930 0.1980 -0.0327 -0.1582 38 O1 2px -0.0908 0.1535 0.0826 0.1641 -0.1868 0.2381 0.0690 0.0195 0.1523 -0.0940 39 O23 1s -0.3787 0.2743 -0.2560 -0.2821 -0.4966 -1.0069 0.0604 0.2770 -0.2385 0.0589 40 O23 1s -0.2076 0.1508 -0.1903 -0.3351 -0.5241 -0.9432 0.0858 0.5668 -0.3483 0.2324 41 O23 2px 0.0933 -0.4865 -0.0054 0.0324 0.1141 0.1164 -0.0003 -0.0477 -0.0253 -0.0059 42 O23 2px -0.1950 0.8799 -0.0035 -0.0679 -0.2775 -0.1620 -0.0075 0.2128 0.0951 0.0682 43 O23 2px 0.0308 0.4315 0.2292 -0.0668 0.0187 -0.2623 -0.1375 0.0727 -0.1201 -0.1298 44 O23 2py -0.1353 0.1733 0.0663 0.0630 -0.0859 0.1370 -0.0911 -0.1303 -0.0497 -0.0256 45 O23 2py -0.1151 -0.2505 -0.1243 -0.1241 0.1865 -0.1240 0.2744 0.5469 0.1880 0.1475 46 O23 2py -0.1635 -0.0741 0.0724 -0.2209 -0.0153 -0.4739 0.0685 0.1920 -0.2004 0.0029 47 N1 1s -0.0715 -0.0075 0.1233 0.2948 -0.0231 -0.0734 0.0103 0.0032 -0.0214 -0.0132 48 N1 2px 0.2036 0.0580 -0.2167 -0.4523 0.0929 0.1197 -0.0084 -0.0157 -0.0183 0.0197 49 N1 2px 0.0760 -0.0648 0.3472 0.9750 -0.1364 -0.0632 -0.0416 0.0536 -0.3833 -0.0337 50 N1 2py 0.2382 -0.0539 -0.3674 -0.7804 0.1175 0.1963 -0.0258 -0.0255 -0.0294 0.0052 51 N1 2py 0.5353 -0.1969 0.5116 1.6646 -0.0190 -0.0510 0.0397 0.1825 -0.6253 -0.0925 52 N1 2pz 0.2527 0.0084 -0.2834 -0.6662 0.0824 0.1754 -0.0446 -0.0053 -0.0821 0.0245 53 N1 2pz 0.3148 -0.1769 0.4153 1.4632 0.0214 -0.2285 -0.0446 0.2479 -0.7341 -0.0104 54 N2 1s 0.0320 0.0107 -0.2188 0.0707 0.0433 -0.0250 -0.0023 -0.0100 -0.0051 -0.0008 55 N2 2px 0.1846 -0.0056 -0.7231 0.2074 0.2076 -0.0544 -0.0165 -0.0344 0.0292 0.0212 56 N2 2px 0.4361 -0.2270 1.2838 -0.5213 -0.0790 0.0178 0.0749 -0.0058 0.3565 0.0245 57 N2 2pz -0.1315 -0.0151 0.5050 -0.1636 -0.1312 0.0514 0.0161 0.0486 -0.0475 -0.0157 58 N2 2pz -0.2981 0.1889 -0.9262 0.4176 0.0207 -0.1161 -0.1042 0.0799 -0.3488 -0.0510 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.0058 0.0031 0.4024 0.0156 -0.0116 -0.0768 -0.2820 -0.0936 0.0036 0.1147 2 FE 1s -0.0225 0.0133 1.8885 0.0697 -0.0640 -0.4257 -1.5616 -0.4884 0.0249 0.6981 3 FE 1s 0.0051 -0.0140 -1.9876 -0.0692 0.0966 0.6006 2.2045 0.3930 -0.0513 -1.1212 4 FE 1s 0.3881 0.0622 0.6287 0.0602 -0.2363 -1.9472 -7.1372 -2.9612 0.1604 5.4536 5 FE 1s -0.0853 -0.0159 -0.2836 -0.0240 0.0369 0.6036 2.1740 2.2156 -0.0223 -1.9354 6 FE 1s -0.0275 -0.0012 0.0235 0.0020 0.0076 0.0396 0.1476 -0.0574 -0.0028 -0.0197 7 FE 2px 0.0016 0.0502 0.0004 0.0037 -0.0001 -0.0007 0.0008 -0.0001 0.0051 -0.0003 8 FE 2px 0.0226 0.6849 0.0066 0.1285 0.0905 -0.0762 0.0223 -0.0064 0.1550 0.0013 9 FE 2px -0.0300 -0.9895 -0.0106 -0.2317 -0.2134 0.0847 -0.0218 0.0099 -0.3127 0.0026 10 FE 2px 0.0338 0.7128 0.0048 2.1320 1.4871 0.6439 -0.2379 0.0240 0.1099 -0.0342 11 FE 2px 0.0055 0.1020 -0.0018 -0.1498 0.1222 -0.0887 0.0127 0.0070 -0.1277 -0.0255 12 FE 2pz -0.0090 0.0013 -0.0155 0.0010 0.0005 -0.0009 -0.0025 -0.0057 0.0002 0.0005 13 FE 2pz -0.1223 0.0122 -0.2177 0.0127 0.0066 0.0259 0.0834 0.0814 0.0026 0.1013 14 FE 2pz 0.1578 -0.0160 0.3498 -0.0166 -0.0153 -0.0569 -0.1936 -0.0322 0.0014 -0.1392 15 FE 2pz -0.2758 0.0137 0.0636 0.0178 0.1131 0.5600 2.0967 -0.7227 -0.0948 -1.4087 16 FE 2pz 0.1755 -0.0020 0.0774 -0.0135 -0.0531 -0.4667 -1.7565 -0.5373 0.0229 0.3966 17 FE 3d0 -0.0036 -0.0038 0.1720 0.0009 0.0065 0.0330 0.1310 -0.0960 -0.0057 -0.0368 18 FE 3d0 0.0347 0.0117 -0.5338 -0.0025 -0.0219 -0.1137 -0.4571 0.3146 0.0193 0.1791 19 FE 3d0 -0.2006 -0.0253 0.6309 0.0086 0.0147 0.2648 1.0983 0.5651 0.0126 -0.0405 20 FE 3d1+ -0.0008 0.0356 0.0021 0.2975 0.0359 0.0192 -0.0063 0.0050 -0.0671 -0.0019 21 FE 3d1+ -0.0006 -0.0149 0.0008 -1.4721 -0.3242 -0.2813 0.0918 -0.0279 0.4957 0.0083 22 FE 3d1+ -0.0235 0.6241 0.0066 0.6665 -0.9239 -0.8787 0.2647 0.0024 -1.0279 0.1316 23 FE 3d2+ 0.0034 -0.0957 -0.0013 -0.0311 0.0113 -0.1456 0.0394 0.0004 0.0353 0.0054 24 FE 3d2+ -0.0090 0.2499 0.0006 0.4526 0.0546 0.6838 -0.1912 0.0074 -0.2622 -0.0304 25 FE 3d2+ 0.0146 -0.7689 0.0023 -0.3442 0.8721 -1.8211 0.4751 -0.0317 0.6747 0.1461 26 FE 4f0 -1.0606 -0.0105 -0.0263 -0.0044 -0.0085 -0.0420 -0.1635 0.0698 0.0069 0.0389 27 FE 4f1+ 0.1139 -0.2813 -0.0050 0.2465 0.1076 0.1090 -0.0350 0.0038 -0.0232 -0.0020 28 FE 4f2+ 0.1433 0.1209 0.0075 -0.2661 -0.1781 -0.0090 0.0106 0.0012 -0.0096 0.0024 29 FE 4f3+ 0.8996 0.0147 0.0623 -0.0096 -0.0113 -0.0062 -0.0362 0.1149 0.0017 -0.0099 30 H1 1s -0.0307 0.6431 0.6162 -0.5101 0.5171 0.1570 0.1022 0.1108 0.0687 0.1454 31 H1 1s -0.0706 0.4323 -0.0044 0.0109 -1.2542 -0.6446 0.6891 -0.5040 0.9218 -1.6036 32 H2 1s -0.0363 -0.6763 1.1982 0.5018 -0.4956 -0.0220 0.3412 0.2112 -0.0773 0.2494 33 H2 1s -0.1302 -0.4310 -0.0408 -0.0186 1.3310 0.9736 0.5772 -0.8693 -1.0615 -3.1087 34 O1 1s 0.0143 -0.3020 -0.3678 -0.8148 -0.3901 0.0339 0.3816 -0.2625 -0.6823 0.4272 35 O1 1s 0.0015 -0.4448 -0.5994 -1.3648 -0.8193 0.1730 0.6927 -0.5376 -1.6096 0.8828 36 O1 2px -0.0123 0.2609 0.1432 -0.2451 -0.2924 -0.1705 0.1635 -0.2389 0.2534 -0.2627 37 O1 2px 0.0646 -0.8190 -0.4913 1.1462 0.8486 0.5784 -0.8790 0.8218 -0.8137 1.0184 38 O1 2px 0.0768 -0.1910 0.0281 0.3172 -0.3204 0.2398 -1.1408 -0.6496 -0.3740 1.0070 39 O23 1s 0.0323 0.3172 -0.7114 0.8273 0.4613 0.2414 0.7011 -0.5506 0.6618 0.7659 40 O23 1s 0.0455 0.4668 -1.1535 1.3799 0.9661 0.3538 1.3543 -1.1504 1.5617 1.5553 41 O23 2px 0.0075 0.1759 -0.1314 -0.0633 -0.3064 0.2694 -0.1550 0.2148 0.3155 0.2410 42 O23 2px -0.0488 -0.5169 0.4599 0.3243 0.7135 -0.5649 0.7787 -0.7492 -0.9562 -0.9626 43 O23 2px -0.1053 -0.6155 -0.0317 -0.3021 -0.6618 0.0971 1.0994 0.6389 0.1674 -0.9283 44 O23 2py 0.0089 0.2030 -0.2276 -0.2426 -0.1944 -0.4370 -0.0508 0.3826 0.1595 0.4766 45 O23 2py -0.0710 -0.6720 0.7948 1.1196 0.7368 1.5748 0.7122 -1.3117 -0.5922 -1.8670 46 O23 2py -0.1509 0.1247 -0.0553 0.5304 0.1062 1.1909 1.5255 1.1705 -0.5996 -1.7431 47 N1 1s 0.0034 -0.0628 -0.0285 -0.0266 -0.0043 -0.0274 0.0344 0.0633 0.0183 -0.0909 48 N1 2px 0.0014 0.1457 0.0790 0.1029 0.2947 -0.2865 -0.1184 0.2073 0.6710 -0.1626 49 N1 2px -0.0458 -0.0576 0.0953 -0.3451 0.0834 0.4091 -0.1900 -0.0073 0.8031 -0.0647 50 N1 2py -0.0035 0.1583 0.1334 0.0492 -0.2997 0.3690 -0.4333 0.3284 -0.2272 -0.1756 51 N1 2py -0.0901 -0.1370 0.1671 0.2682 0.2653 -0.4255 -0.0551 -0.0486 0.1004 0.1552 52 N1 2pz -0.0193 0.1787 0.0596 0.0250 -0.0958 -0.1607 0.5369 -0.3867 -0.4283 0.2106 53 N1 2pz 0.0302 -0.0386 -0.3239 -0.0010 0.2067 -0.0558 0.0137 -0.4977 0.0725 0.3420 54 N2 1s 0.0005 0.0689 -0.0148 0.0300 0.0024 0.0357 0.0052 0.0321 -0.0191 -0.0490 55 N2 2px 0.0013 0.2222 -0.0777 0.1004 -0.0866 0.3145 0.1219 -0.2136 0.1201 0.1469 56 N2 2px 0.0514 -0.1770 -0.0916 0.0297 0.2905 -0.0804 0.1105 -0.0035 0.4786 0.0007 57 N2 2pz -0.0098 -0.1859 0.0299 -0.0239 0.1281 0.3401 0.1646 -0.2241 0.4052 0.1422 58 N2 2pz 0.0038 0.0836 -0.1617 0.0254 -0.1946 0.0573 0.0016 -0.2717 -0.0911 0.2497 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0090 -0.0002 0.1125 -0.1484 -0.0951 0.0178 -0.0011 -0.0003 0.0286 -0.0040 2 FE 1s -0.0529 -0.0031 0.7287 -0.9650 -0.7103 -0.0832 0.0205 0.0041 -0.0585 0.0148 3 FE 1s 0.0736 0.0091 -1.2680 1.6846 1.1823 0.0733 -0.0309 -0.0073 0.0867 -0.0297 4 FE 1s -0.4160 -0.0871 1.5900 -2.0113 0.1716 0.7469 0.0295 0.0005 0.9211 -0.0103 5 FE 1s 0.1819 0.0301 0.1973 -0.3012 0.1494 1.9689 -0.1531 -0.0261 1.8814 -0.1878 6 FE 1s -0.0004 0.0007 -0.0183 0.0224 -0.1542 -0.9004 0.0675 0.0142 -0.6045 0.0615 7 FE 2px -0.0071 -0.0023 0.0132 0.0108 -0.0011 -0.0049 -0.0222 -0.0684 -0.0069 -0.0632 8 FE 2px 0.1231 -0.2003 -0.1002 -0.0692 0.0036 -0.0018 -0.0007 0.0251 -0.0028 -0.0114 9 FE 2px -0.1906 0.4469 0.2182 0.1578 -0.0076 -0.0025 -0.0223 -0.1153 -0.0035 -0.0604 10 FE 2px 0.0528 -1.3421 -0.3266 -0.2627 0.0019 -0.0193 -0.2886 0.5680 -0.0300 -0.4059 11 FE 2px 0.1874 -1.1739 0.6681 0.5047 0.0038 0.0920 0.8447 -0.0444 0.0139 0.3509 12 FE 2pz 0.0001 -0.0004 0.0035 -0.0056 0.0045 0.1292 -0.0120 -0.0019 0.1300 -0.0127 13 FE 2pz -0.0059 -0.0044 -0.1230 0.1621 0.0607 -0.1041 0.0067 0.0015 0.0069 -0.0022 14 FE 2pz 0.0123 0.0062 0.3691 -0.4923 -0.2330 0.3600 -0.0255 -0.0041 0.1321 -0.0071 15 FE 2pz 0.0575 0.0212 -1.7820 2.3580 0.3556 -2.0388 0.1383 0.0217 -1.1958 0.0760 16 FE 2pz -0.0408 -0.0002 -0.3173 0.4508 1.2024 2.4487 -0.2436 -0.0525 1.0553 -0.1681 17 FE 3d0 0.0002 -0.0009 0.0181 -0.0253 -0.1303 0.0241 -0.0009 0.0001 0.0196 -0.0012 18 FE 3d0 -0.0050 0.0008 -0.0922 0.1347 0.7186 -0.1474 0.0067 0.0003 -0.0766 0.0034 19 FE 3d0 0.0196 -0.0126 0.8574 -1.2510 -4.9784 1.3453 -0.0979 -0.0195 -0.0058 0.0099 20 FE 3d1+ -0.0645 0.0974 -0.0311 -0.0238 0.0016 0.0044 0.0424 -0.0004 -0.0015 -0.0047 21 FE 3d1+ 0.3106 -0.4029 0.0926 0.0756 -0.0043 -0.0253 -0.2325 -0.0299 0.0108 0.0565 22 FE 3d1+ 0.8109 2.3147 -0.4054 -0.2850 0.0099 0.0318 0.2497 0.5971 -0.0246 -0.1164 23 FE 3d2+ 0.0179 0.1421 -0.0874 -0.0652 0.0027 -0.0031 -0.0208 -0.0327 0.0006 -0.0020 24 FE 3d2+ -0.2001 -0.6084 0.4726 0.3520 -0.0116 0.0166 0.1180 0.1641 -0.0088 -0.0406 25 FE 3d2+ 1.3903 1.7898 -2.7347 -2.0538 0.0634 -0.0085 -0.2246 0.2059 0.1300 1.2584 26 FE 4f0 0.0000 0.0006 0.0794 -0.1059 0.0059 0.0256 -0.0026 -0.0010 0.0085 -0.0002 27 FE 4f1+ -0.0214 -0.0070 -0.0195 -0.0168 0.0000 -0.0003 -0.0169 0.0248 0.0009 -0.0010 28 FE 4f2+ 0.0215 0.0732 0.0148 0.0095 -0.0016 -0.0002 -0.0115 0.0235 -0.0008 -0.0124 29 FE 4f3+ 0.0064 0.0028 0.0836 -0.1143 -0.0616 0.0135 -0.0015 0.0014 -0.0038 0.0007 30 H1 1s 0.0481 0.0944 -0.4322 -0.0394 0.3538 -0.0503 -0.3760 -0.0563 0.1064 -0.3783 31 H1 1s 0.3274 -0.6981 0.1338 0.4223 -0.0654 -0.4723 1.6634 0.2171 -0.6080 2.1398 32 H2 1s -0.0748 -0.1064 0.0242 0.6124 0.7195 0.0165 0.3911 0.0574 0.2720 0.3535 33 H2 1s -0.0438 0.8108 -0.5782 0.1127 -0.2322 -1.4387 -1.6036 -0.2042 -1.6013 -2.0244 34 O1 1s 0.0271 0.6039 -0.0061 1.0592 -0.0701 0.0874 -0.0514 -0.0032 -0.0374 -0.2490 35 O1 1s 0.0058 1.5263 -0.0119 2.3993 0.1149 0.1598 -0.3421 -0.0284 -0.0271 -1.0173 36 O1 2px 0.1117 -0.0475 -0.1960 0.1329 0.1208 -0.0601 -0.0262 0.0083 -0.0106 0.0134 37 O1 2px -0.4803 0.0208 0.9938 -0.8522 -0.7493 0.3853 0.0140 -0.0171 0.1250 -0.2201 38 O1 2px -0.3935 0.5974 0.1657 -0.1120 -0.3536 0.7835 -2.0021 -0.1009 0.5912 -2.5678 39 O23 1s -0.1417 -0.6432 -1.5177 0.9713 -0.0976 0.1912 0.0195 -0.0078 -0.0051 0.2351 40 O23 1s -0.2455 -1.6069 -3.4343 2.2106 0.3453 0.4304 0.2796 0.0032 0.2017 0.9670 41 O23 2px -0.3274 -0.0148 -0.0568 -0.3191 -0.1151 0.0584 0.0226 -0.0272 0.0149 0.0344 42 O23 2px 0.9667 0.2413 -0.2838 1.3713 0.7299 -0.3886 -0.1210 0.1877 -0.1580 -0.1937 43 O23 2px -0.4387 2.9625 -2.4653 -1.6417 0.3306 -1.1197 -1.2344 -0.3562 -0.7830 -0.8195 44 O23 2py 0.2793 -0.0674 0.2630 -0.2732 -0.2046 0.0918 -0.0520 0.0257 0.0219 0.0001 45 O23 2py -0.9617 -0.0394 -1.3076 1.7339 1.2754 -0.6416 0.1447 -0.1263 -0.2623 -0.1515 46 O23 2py 0.0807 -0.9501 1.2262 1.3004 0.4851 -1.8619 -1.4091 0.1366 -1.4794 -2.3196 47 N1 1s 0.0080 0.0159 0.0679 -0.0052 0.0890 1.0125 -0.9906 -0.5271 -0.9309 0.7743 48 N1 2px -0.4699 0.6711 0.4667 0.7014 -0.1422 0.0821 -0.1990 0.7260 0.0208 0.1900 49 N1 2px -1.0168 -0.4193 1.0525 0.7114 -0.7549 -0.0879 0.1492 -1.1901 -0.2004 -0.4246 50 N1 2py 0.6426 -0.1607 -0.4148 0.2985 -0.2364 0.1347 0.1879 -0.8060 -0.0047 -0.0047 51 N1 2py 1.1290 0.5310 -0.9221 -0.8172 -1.2518 -0.1289 -0.4983 1.2157 -0.2260 0.2566 52 N1 2pz -0.4480 -0.2376 0.2276 -0.5847 0.5075 0.1756 -0.3730 0.3720 -0.4850 0.1244 53 N1 2pz -0.6360 -0.5052 0.0368 -0.3569 1.5501 -1.3216 0.3972 -0.6301 0.4667 -0.1670 54 N2 1s 0.0064 -0.0147 -0.0287 -0.0524 0.0539 0.6411 0.7928 0.4856 -0.6016 -0.6248 55 N2 2px 0.2878 0.1846 0.3916 -0.0522 0.1307 -0.0713 0.0760 -0.3336 0.0130 0.0769 56 N2 2px 0.4802 0.2541 -0.3591 -0.1906 0.7380 0.0243 -0.3729 0.4604 0.1489 -0.0138 57 N2 2pz 0.4164 0.2260 0.3312 -0.1258 0.2499 0.1290 0.3006 -0.3917 -0.2601 -0.0824 58 N2 2pz 0.5883 0.4951 0.2675 0.0265 0.7738 -0.6798 -0.1534 0.6919 0.2511 0.1732 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0384 -0.0034 -0.0777 0.0016 -0.0042 0.0064 2.4273 -0.0893 2 FE 1s 0.1270 -0.0008 0.0306 0.0120 -0.0589 0.0037 2.4889 -0.1015 3 FE 1s -0.3201 -0.0012 -0.1552 -0.0200 0.1026 0.0007 -1.5573 0.0832 4 FE 1s 2.1811 0.0500 2.0505 0.0400 -0.1901 -0.0082 1.3439 -0.2155 5 FE 1s -0.9982 0.0054 0.8163 0.0888 -0.4825 -0.0034 -0.5124 -1.9113 6 FE 1s 0.2198 -0.0024 -0.3057 -0.0329 0.1704 0.0074 0.1050 1.9291 7 FE 2px 0.0005 -0.1047 0.0040 1.7016 0.3034 0.3295 -0.0015 0.0003 8 FE 2px -0.0004 -0.0215 0.0007 1.1590 0.2069 0.2367 -0.0011 0.0003 9 FE 2px 0.0026 -0.0957 0.0038 -0.6706 -0.1199 -0.1537 0.0007 -0.0003 10 FE 2px 0.0019 0.5920 -0.0116 0.0003 -0.0077 1.4446 -0.0044 -0.0042 11 FE 2px -0.0079 0.2366 -0.0284 0.7677 0.1582 -3.7281 0.0110 0.0177 12 FE 2pz -0.0188 -0.0008 0.0573 -0.3101 1.7298 0.0089 -0.0162 0.0027 13 FE 2pz -0.0306 0.0010 0.0152 -0.2159 1.2045 0.0058 -0.0320 -0.0005 14 FE 2pz 0.0781 -0.0035 0.0344 0.1335 -0.7442 -0.0028 0.0714 0.0052 15 FE 2pz -0.7031 0.0113 -0.5993 -0.1105 0.6079 -0.0047 -0.3174 -0.1888 16 FE 2pz -2.2046 -0.0684 -1.2012 0.0566 -0.3261 0.0046 -0.1758 0.1956 17 FE 3d0 0.0038 0.0002 0.0101 -0.0002 0.0011 0.0000 -0.0005 0.0010 18 FE 3d0 0.0269 -0.0025 -0.1240 -0.0069 0.0378 0.0009 -0.0252 0.0130 19 FE 3d0 -1.6562 0.0636 2.2057 0.0671 -0.3662 -0.0170 0.2602 -0.3420 20 FE 3d1+ -0.0007 0.0026 -0.0006 -0.0045 -0.0007 -0.0072 0.0000 0.0001 21 FE 3d1+ 0.0030 -0.0385 0.0029 0.0500 0.0085 0.0206 -0.0001 -0.0010 22 FE 3d1+ -0.0063 -0.1480 0.0093 -0.1166 -0.0224 0.4240 -0.0009 -0.0001 23 FE 3d2+ 0.0005 0.0023 0.0001 0.0009 0.0001 -0.0023 0.0000 0.0000 24 FE 3d2+ -0.0016 -0.0288 0.0002 -0.0277 -0.0047 0.0223 0.0001 0.0000 25 FE 3d2+ -0.0246 1.0090 -0.0449 0.4387 0.0827 -1.0463 0.0030 0.0045 26 FE 4f0 -0.0004 -0.0012 0.0011 0.0013 -0.0058 0.0003 0.0085 0.0032 27 FE 4f1+ -0.0005 -0.0050 0.0007 -0.0019 0.0004 0.0029 0.0000 0.0000 28 FE 4f2+ 0.0013 -0.0028 -0.0001 0.0006 0.0009 -0.0067 0.0000 0.0001 29 FE 4f3+ -0.0124 0.0003 -0.0011 0.0022 -0.0056 -0.0006 0.0065 0.0026 30 H1 1s 0.1453 0.1545 0.2033 0.0215 -0.0132 0.0284 -0.0045 -0.0013 31 H1 1s -0.6816 -0.7542 -1.4258 0.2494 0.2246 -0.8368 -0.1376 0.0723 32 H2 1s 0.2535 -0.1324 0.4103 -0.0126 -0.0331 -0.0277 -0.0076 -0.0016 33 H2 1s -1.1687 0.6334 -2.8557 -0.3442 0.2738 0.8414 -0.2874 0.1332 34 O1 1s -0.1697 -0.1781 0.1491 -0.0717 -0.0117 0.1385 -0.0500 0.0285 35 O1 1s -0.3079 -0.4561 0.5527 -0.3026 -0.0195 0.5029 -0.1423 0.0610 36 O1 2px -0.0181 -0.0081 -0.0165 0.0337 0.0028 -0.0053 -0.0157 -0.0057 37 O1 2px 0.1570 0.1271 0.2509 -0.1110 -0.0926 0.1064 0.1558 0.0236 38 O1 2px 0.3307 0.4556 1.5957 -0.6561 -0.3796 2.7415 0.1739 -0.2981 39 O23 1s -0.3590 0.1965 0.2709 0.0699 0.0163 -0.1411 -0.0989 0.0591 40 O23 1s -0.6960 0.5189 1.0224 0.2818 0.1285 -0.5091 -0.2797 0.1295 41 O23 2px 0.0174 0.0134 0.0161 0.0087 0.0046 0.0391 0.0155 0.0055 42 O23 2px -0.1487 -0.0375 -0.2514 -0.0311 0.0675 -0.2419 -0.1555 -0.0224 43 O23 2px -0.2275 0.9195 -1.5861 -0.6551 0.1090 2.8304 -0.1928 0.2728 44 O23 2py 0.0313 -0.0182 0.0304 0.0322 0.0114 -0.0284 0.0271 0.0097 45 O23 2py -0.2623 0.1611 -0.4469 -0.1558 0.0959 0.2638 -0.2710 -0.0411 46 O23 2py -0.3814 -0.1487 -2.6952 -0.5332 0.3161 1.5485 -0.3243 0.4868 47 N1 1s 0.6422 0.0749 0.0523 0.0234 -0.0338 -0.1623 0.0197 0.1614 48 N1 2px 0.2498 0.8971 -0.1402 0.1119 0.0351 -0.1663 0.0059 0.0472 49 N1 2px -0.5774 -2.2013 0.5431 -0.5146 -0.1067 1.1783 0.0640 -0.2900 50 N1 2py 0.4399 -0.1211 -0.1851 -0.0368 0.0174 0.0536 0.0090 0.0794 51 N1 2py -1.0248 0.5050 0.7828 0.1630 0.0149 -0.0527 0.1167 -0.4875 52 N1 2pz -0.7376 -0.4167 0.3125 0.0188 0.0111 -0.1233 0.0060 0.0355 53 N1 2pz 2.6980 0.8686 -1.1957 -0.1248 0.1573 0.7010 0.0497 -0.1716 54 N2 1s 0.3236 -0.0738 0.0362 -0.0147 -0.0208 0.1654 0.0099 0.0834 55 N2 2px -0.2538 0.3576 0.0946 0.0316 -0.0078 -0.0405 -0.0053 -0.0451 56 N2 2px 0.5865 -0.7184 -0.4289 -0.1221 -0.0179 0.5631 -0.0690 0.2778 57 N2 2pz -0.3691 0.4365 0.1338 -0.0216 0.0001 0.1198 0.0027 0.0187 58 N2 2pz 1.3455 -0.9199 -0.5512 0.0790 0.1080 -0.6853 0.0277 -0.0845 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9913 1.9892 1.9853 1.9786 1.9775 1.9733 1.0063 0.9864 0.0200 0.0177 1 FE 2py 0.0621 -0.1112 -0.0923 0.0132 -0.0047 0.0216 0.0009 0.0024 -0.0274 0.0046 2 FE 2py 0.4072 -0.7356 -0.6184 0.0900 -0.0323 0.1485 0.0070 0.0171 -0.2235 0.0395 3 FE 2py 0.2231 -0.3627 -0.3525 0.0302 -0.0112 0.0617 -0.0107 -0.0060 0.0816 0.0027 4 FE 2py 0.0682 -0.0489 0.1134 -0.0234 0.0083 -0.0536 0.0166 -0.0071 0.3271 -0.1320 5 FE 2py 0.0388 -0.1530 0.2594 0.0512 -0.0161 0.0087 0.0532 0.0441 -0.0825 0.0045 6 FE 3d2- -0.0138 -0.0344 0.0366 -0.0629 0.0199 0.0618 -1.2042 0.4026 -0.1847 -0.0201 7 FE 3d2- -0.0063 -0.0400 0.0493 -0.0484 0.0151 0.0346 -0.3151 0.1141 0.1896 -0.0111 8 FE 3d2- 0.0189 -0.1123 0.1908 0.0335 -0.0125 0.0577 0.0926 0.0642 -0.0493 0.0690 9 FE 3d1- -0.0341 -0.0482 0.0578 0.0575 -0.0204 0.1124 -0.4273 -1.2001 0.1554 0.0809 10 FE 3d1- -0.0215 -0.0624 0.0822 0.0485 -0.0164 0.0601 -0.1015 -0.3121 -0.1150 -0.1465 11 FE 3d1- 0.0255 -0.0987 0.1700 0.0468 -0.0147 0.0352 0.0610 0.0670 -0.1511 0.0535 12 FE 4f3- -0.0010 0.0015 0.0018 -0.0011 -0.0034 -0.0002 0.0001 0.0001 -0.0016 0.0003 13 FE 4f2- 0.0029 -0.0016 -0.0002 0.0034 -0.0011 -0.0028 -0.0012 -0.0002 -0.0096 -0.0022 14 FE 4f1- 0.0015 0.0000 0.0003 -0.0008 0.0003 -0.0033 -0.0004 0.0001 0.0045 0.0008 15 H2 1s -0.1123 -0.1169 0.0138 -0.0102 0.0082 -0.3419 -0.0353 -0.0453 0.0283 -0.5851 16 H2 1s -0.0298 0.0718 -0.1544 -0.0182 0.0081 -0.1504 -0.0704 -0.0647 0.0920 -0.6926 17 O1 2py 0.0339 -0.0207 0.0129 -0.5536 -0.1974 0.0365 0.0459 -0.0629 -0.6580 -0.1358 18 O1 2py 0.0243 -0.0099 -0.0051 -0.4651 -0.1685 0.0335 0.0393 -0.0618 0.3930 0.1020 19 O1 2py -0.0197 0.0905 -0.1590 -0.1234 -0.0507 -0.0056 -0.0391 -0.0419 0.1882 0.0434 20 O23 1s 0.5490 0.3019 0.0555 0.0443 -0.0128 -0.0651 -0.0829 -0.0670 -0.2055 -0.3870 21 O23 1s -0.6718 -0.2753 -0.1950 -0.1242 0.0368 0.1399 0.1287 0.0904 0.1101 0.2481 22 O23 2px -0.0439 0.0637 -0.0311 0.2053 -0.7198 0.3041 0.0068 0.1042 0.7610 -0.4459 23 O23 2px -0.0547 0.0558 -0.0471 0.1654 -0.6054 0.2489 0.0164 0.1049 -0.4041 0.0402 24 O23 2px 0.0041 -0.0063 0.0288 0.0269 -0.1640 0.0485 0.0308 0.0348 -0.1900 -0.0200 25 O23 2py -0.0085 0.0669 -0.0300 -0.1006 0.3979 0.6297 0.1044 0.0536 -0.0267 -1.0485 26 O23 2py -0.0461 0.0748 -0.0934 -0.0913 0.3384 0.5233 0.1072 0.0581 0.1173 0.2784 27 O23 2py -0.0327 0.1701 -0.2685 -0.0395 0.1005 0.0801 -0.0247 -0.0233 0.0681 0.0563 28 N1 1s 0.0250 -0.0985 0.1632 0.0239 -0.0079 0.0227 0.0217 0.0225 -0.0460 -0.0057 29 N1 2px -0.0646 0.2458 -0.4188 -0.0615 0.0153 -0.0557 -0.0729 -0.0596 0.1039 0.0064 30 N1 2px -0.0634 0.2552 -0.4323 -0.0515 0.0204 -0.0661 -0.1052 -0.0969 0.0669 -0.0620 31 N1 2py -0.1092 0.4200 -0.7146 -0.0978 0.0352 -0.0970 -0.1175 -0.1124 0.1668 0.0030 32 N1 2py -0.1471 0.5128 -0.8809 -0.1161 0.0367 -0.1060 -0.2020 -0.1793 0.1275 -0.0725 33 N1 2pz -0.0926 0.3499 -0.5954 -0.0717 0.0239 -0.0800 -0.0956 -0.0954 0.1027 -0.0027 34 N1 2pz -0.1014 0.3809 -0.6511 -0.1117 0.0362 -0.0831 -0.1545 -0.1362 0.1955 -0.0598 35 N2 2py 0.0013 -0.0027 0.0052 0.0018 -0.0034 -0.0004 0.0044 -0.0046 -0.0067 -0.0041 36 N2 2py -0.0189 0.0359 -0.0666 -0.0121 0.0050 0.0043 -0.0101 -0.0057 0.0056 0.0176 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0129 0.0100 0.0078 0.0058 0.0036 0.0027 0.0021 0.0020 0.0019 0.0015 1 FE 2py 0.0000 0.0716 -0.0330 0.0577 0.0222 -0.1271 -0.0048 0.0119 -0.0100 0.0479 2 FE 2py -0.0001 0.6282 -0.2964 0.5460 0.2246 -1.4022 -0.0759 0.1379 -0.1206 0.6579 3 FE 2py 0.0000 -0.3935 0.2448 -0.4800 -0.2299 1.7349 0.0749 -0.1725 0.1664 -0.9488 4 FE 2py 0.0046 -0.8754 0.4061 -0.5508 0.5514 -0.6251 0.4084 -0.4630 -0.1172 0.6019 5 FE 2py 0.0017 -0.1039 -0.2239 0.0304 -0.3704 -0.0660 -0.0017 0.0613 -0.0465 0.0978 6 FE 3d2- 0.0009 -0.3991 0.0091 0.6612 0.0967 0.1791 -0.0068 0.0185 0.0026 0.1015 7 FE 3d2- -0.0002 0.6223 0.1106 -1.4644 -0.0555 -0.5554 -0.0361 0.0413 -0.0219 -0.2405 8 FE 3d2- 0.0025 0.2657 -0.2718 0.1048 0.0001 0.3545 -0.0555 0.1413 0.0039 0.7029 9 FE 3d1- -0.0002 -0.0922 -0.7452 -0.0456 -0.0039 0.1036 0.0445 -0.0715 0.0107 0.0294 10 FE 3d1- -0.0012 0.1664 1.5104 -0.0919 0.2971 -0.4103 -0.2240 0.3537 -0.0421 0.0398 11 FE 3d1- -0.0034 0.0418 -0.0293 0.1168 -0.0872 0.3463 -0.1176 0.2062 0.0227 0.5633 12 FE 4f3- -0.0212 0.0071 -0.0048 0.0129 0.0089 -0.0672 0.8857 0.6327 0.8973 -0.0290 13 FE 4f2- 0.0005 -0.0188 0.0019 -0.0324 0.0074 -0.0219 -1.0582 0.3746 0.7694 -0.1979 14 FE 4f1- -0.0003 -0.0042 -0.0251 -0.0150 0.0177 0.0171 -0.0151 1.0809 -0.7614 -0.4110 15 H2 1s 0.0000 0.1205 0.0637 0.2065 -0.0583 -0.3601 0.1512 -0.3939 0.0590 -1.1666 16 H2 1s 0.0001 0.1060 0.0570 0.1432 0.0341 -0.3252 0.1921 -0.4887 0.1091 -0.7108 17 O1 2py 0.5476 -0.1780 -0.0812 -0.2608 -0.0164 -0.0908 0.0186 -0.0141 0.0003 0.0238 18 O1 2py -0.5155 0.1912 0.1700 0.4608 0.0262 0.2168 -0.0500 0.0697 0.0046 -0.0494 19 O1 2py -0.3292 0.1333 0.1929 0.1771 0.1192 0.0066 -0.1153 -0.0121 0.0214 -0.3114 20 O23 1s 0.0020 0.9994 0.2520 0.2088 -0.5355 1.1405 0.2381 -0.1835 -0.0316 0.4702 21 O23 1s 0.0043 0.0942 -0.0521 0.1761 -0.4640 1.1325 0.4741 -0.4093 -0.1166 0.6998 22 O23 2px 0.9253 0.0001 -0.0910 0.2176 0.0758 0.0711 -0.0732 0.1514 -0.0062 0.2105 23 O23 2px -0.8736 -0.0862 -0.2011 -0.2099 -0.1672 -0.2000 0.2907 -0.5499 0.0515 -0.7006 24 O23 2px -0.5580 0.0445 -0.1341 -0.0511 0.0005 0.1009 0.0111 -0.1631 -0.0498 0.0925 25 O23 2py -0.5355 -0.3637 -0.3238 -0.1552 0.0980 -0.0593 -0.1136 0.2150 -0.0340 0.4134 26 O23 2py 0.5067 0.2416 -0.0041 0.5696 -0.2367 0.0905 0.4115 -0.8040 0.1066 -1.3134 27 O23 2py 0.3206 0.3490 0.1534 0.2678 0.2430 0.1653 0.0165 -0.1459 0.1890 -0.4670 28 N1 1s 0.0002 0.0769 -0.0566 0.0046 0.3461 0.0637 0.0095 -0.0270 0.0057 -0.1005 29 N1 2px -0.0190 -0.0964 0.1363 -0.1095 -0.5550 -0.1626 -0.0233 0.0516 -0.0081 0.1426 30 N1 2px 0.0102 -0.1064 0.4288 -0.3395 0.9729 -0.0388 0.0911 -0.0950 0.0605 -0.1463 31 N1 2py 0.0098 -0.2308 0.2979 -0.1103 -0.9671 -0.3047 -0.0287 0.0883 -0.0316 0.2999 32 N1 2py -0.0067 0.1392 0.6566 -0.5252 1.7294 0.0883 0.0350 -0.1254 -0.0057 -0.2102 33 N1 2pz -0.0004 -0.1890 0.2567 -0.0781 -0.7717 -0.2087 -0.0386 0.1067 -0.0318 0.2860 34 N1 2pz 0.0007 0.0508 0.5045 -0.4743 1.4015 -0.0479 0.0892 -0.0866 -0.0472 -0.1005 35 N2 2py -0.0105 -0.0327 0.0311 0.0386 -0.0040 -0.0110 0.0044 -0.0003 -0.0071 0.0271 36 N2 2py 0.0072 0.1612 -0.0433 0.0300 0.0234 0.0733 0.0003 0.0643 0.0105 0.0202 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0012 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0042 0.0008 -0.0008 -0.0004 0.0057 -0.0005 0.0043 0.0054 -0.0167 0.0042 2 FE 2py -0.1404 0.1016 -0.0554 -0.0074 0.1362 0.0041 -0.1966 0.1322 0.1341 0.0122 3 FE 2py 0.2528 -0.2266 0.0440 0.0151 -0.2771 -0.0032 0.3602 -0.3285 -0.2932 -0.0186 4 FE 2py -2.1272 1.4258 0.7867 -0.0088 -0.0048 -0.0470 -0.5300 1.2449 0.4083 0.4363 5 FE 2py 0.1420 0.1335 -0.1237 -0.0288 -0.1105 -0.0505 -0.6808 0.9925 -0.7727 -0.8103 6 FE 3d2- -0.0797 -0.0217 0.1446 0.0012 -0.0409 -0.0113 -0.0371 0.1422 -0.1094 -0.0130 7 FE 3d2- 0.5547 -0.0090 -0.6755 -0.0088 0.2751 0.0583 0.0407 -0.6680 0.6033 0.0836 8 FE 3d2- -0.3240 -0.9431 1.6644 0.0102 -0.5748 -0.2331 0.5136 2.2897 -3.4845 -0.3767 9 FE 3d1- -0.3315 0.0201 0.0253 0.0038 -0.0663 -0.0003 0.1036 -0.0568 0.0324 -0.0384 10 FE 3d1- 1.5504 -0.2522 -0.3040 -0.0252 0.4978 0.0109 -0.4928 0.2116 -0.0768 0.2097 11 FE 3d1- -0.7559 -0.9387 -0.8983 0.0491 -1.0187 0.1350 0.2329 -2.4510 0.4560 -0.0346 12 FE 4f3- -0.0065 0.0056 -0.0030 0.0074 0.0008 0.0578 0.0026 0.0075 -0.0003 -0.0012 13 FE 4f2- -0.2741 0.1790 0.0222 -0.0027 0.0068 -0.0017 -0.0096 0.0761 0.0200 -0.0167 14 FE 4f1- -0.2406 0.1097 0.1166 0.0040 -0.0261 -0.0024 0.0218 0.0205 0.0248 0.0239 15 H2 1s -0.7570 -0.8923 -0.2554 -0.0126 -0.0752 -0.0254 -0.0258 0.1963 -0.6343 -0.6222 16 H2 1s 0.1012 2.1559 1.3828 0.1076 -1.7512 -0.0044 1.1332 -0.9285 0.4538 2.6425 17 O1 2py -0.0230 -0.1091 0.2551 0.1699 0.1107 0.1696 0.2412 0.1098 0.1200 -0.0335 18 O1 2py 0.1225 0.1777 -0.7254 -0.4115 -0.3079 -0.4455 -0.6788 -0.4915 -0.2668 0.1466 19 O1 2py 0.3061 -0.3665 -0.2888 0.7857 0.2328 1.3750 1.0255 -1.4233 1.9360 0.1707 20 O23 1s -1.4997 0.6874 0.2266 -0.0412 1.0924 -0.0118 -0.3499 1.0167 1.1378 -0.0435 21 O23 1s -2.5262 1.4680 0.2637 -0.1084 2.6009 -0.0280 -1.0231 2.4870 2.6095 -0.4720 22 O23 2px 0.2069 -0.1605 -0.4040 0.2725 0.1307 0.3360 -0.3150 -0.0553 -0.0241 0.0604 23 O23 2px -1.0382 0.5818 1.3103 -0.6561 -0.4777 -0.9384 0.9819 0.4692 -0.0653 -0.1728 24 O23 2px -0.4969 0.0064 0.6523 1.3213 -0.6043 2.1428 -0.2615 1.1687 -1.8365 1.4467 25 O23 2py 0.3088 -0.4844 -0.1592 -0.1811 0.4614 -0.1722 -0.0969 0.0275 0.2058 0.0388 26 O23 2py -1.5456 1.3333 0.7517 0.4550 -1.4804 0.4420 0.4389 0.0910 -0.6669 -0.0095 27 O23 2py -0.2670 -0.6526 0.6655 -0.6886 -0.4616 -1.2553 1.3356 -1.4737 0.7483 2.8539 28 N1 1s 0.0550 0.0018 -0.0414 -0.0009 0.0188 -0.0001 0.0140 -0.0129 -0.1219 1.1568 29 N1 2px -0.0312 -0.2923 0.4463 0.8586 -0.2733 -0.6534 -0.6283 -0.1081 0.1616 -0.4204 30 N1 2px -0.2360 0.2981 -0.2902 0.5073 0.0158 -0.6792 -0.8137 -1.0016 1.2370 0.8782 31 N1 2py -0.1598 -0.0383 0.3218 -0.4699 0.3701 0.4309 -0.0518 -0.5082 -0.6321 -0.0936 32 N1 2py 0.1092 0.4251 0.1034 -0.2919 0.8498 0.5109 -0.2128 -0.2807 0.1319 0.4804 33 N1 2pz -0.0430 -0.1950 -0.5761 -0.0211 -0.6495 -0.0790 0.5514 0.6576 0.2802 0.7330 34 N1 2pz 0.0754 0.3557 -0.1296 -0.0339 0.1867 -0.0948 0.6093 1.1983 0.3581 -0.7487 35 N2 2py -0.0554 0.2399 -0.2696 0.4797 0.4772 -0.3809 0.4697 -0.2014 -0.4441 0.3187 36 N2 2py 0.2525 -0.0349 0.2664 0.2758 0.4583 -0.5236 0.5375 0.6501 -0.9915 -0.5218 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0732 -0.0025 0.0617 0.1028 1.7317 0.3127 2 FE 2py -0.0217 0.0000 0.0106 0.0195 1.1796 0.2260 3 FE 2py 0.1145 -0.0037 0.0598 0.0985 -0.6823 -0.1489 4 FE 2py -0.4696 -0.0237 0.4138 -0.5859 0.0103 1.4492 5 FE 2py -0.1957 0.0159 -0.3411 -0.2673 0.7508 -3.7440 6 FE 3d2- -0.0373 -0.0005 -0.0009 0.0022 -0.0007 0.0016 7 FE 3d2- 0.1955 0.0057 -0.0463 -0.0286 0.0269 -0.0191 8 FE 3d2- 0.0987 -0.0839 1.2704 1.0291 -0.4278 1.0279 9 FE 3d1- -0.0114 -0.0002 0.0058 -0.0038 -0.0044 -0.0074 10 FE 3d1- 0.0984 0.0036 -0.0630 0.0423 0.0500 0.0218 11 FE 3d1- -0.6433 -0.0038 0.1231 0.1503 -0.1130 0.4192 12 FE 4f3- 0.0006 0.0366 0.0011 -0.0005 -0.0015 -0.0006 13 FE 4f2- 0.0185 0.0010 -0.0121 -0.0039 -0.0004 0.0069 14 FE 4f1- -0.0189 -0.0004 0.0007 0.0030 -0.0032 0.0036 15 H2 1s -0.2968 0.0359 -0.6323 0.2483 -0.0297 -0.0570 16 H2 1s 1.2059 -0.2057 3.6091 -1.1889 -0.4939 1.4848 17 O1 2py 0.0117 -0.0085 -0.0176 -0.0120 -0.0048 0.0283 18 O1 2py -0.0911 -0.0162 0.0514 0.0648 0.0282 -0.1992 19 O1 2py 0.2792 0.4171 -0.2433 -0.4956 -0.1728 0.9837 20 O23 1s -0.0121 0.0246 -0.4231 -0.3298 0.1201 -0.2341 21 O23 1s -0.1803 0.1008 -1.7283 -0.8600 0.5068 -0.8618 22 O23 2px -0.0065 -0.0142 0.0001 0.0175 0.0331 -0.0284 23 O23 2px 0.0759 -0.0388 0.1508 -0.1633 -0.1324 0.2639 24 O23 2px 0.3297 0.5466 2.4331 0.1134 -0.4525 1.5469 25 O23 2py 0.0112 0.0105 -0.0317 0.0055 0.0477 0.0072 26 O23 2py -0.0493 -0.0059 0.3682 -0.1507 -0.1730 0.0597 27 O23 2py 1.1346 -0.6005 3.5905 -0.8061 -1.1283 4.6459 28 N1 1s 1.2617 0.0755 -1.2002 -0.1326 0.0214 -0.2663 29 N1 2px 0.7048 1.0101 0.0724 0.1164 -0.0322 0.0496 30 N1 2px -1.0013 -1.7587 -0.3524 -0.4823 0.1584 -0.0327 31 N1 2py 0.1889 -0.5695 -0.2003 -0.7742 0.0756 -0.1044 32 N1 2py -0.0904 1.0134 0.1969 1.6880 -0.3256 1.1317 33 N1 2pz -0.4718 0.0057 -0.1805 0.7419 0.0345 -0.2090 34 N1 2pz 0.9855 -0.0103 0.3138 -1.5545 -0.1581 1.2049 35 N2 2py -0.5240 0.5854 -0.0607 -0.4841 0.0654 -0.0973 36 N2 2py 0.8349 -1.0425 0.2225 1.2534 -0.2985 0.5975 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9905 1.9893 1.9875 1.9855 1.9771 1.9746 1.8906 1.0198 0.9243 1 FE 1s -0.5921 -0.0235 -0.0752 0.0277 -0.1311 -0.0384 -0.0977 0.0000 0.0002 0.0054 2 FE 1s -1.0456 -0.0433 -0.1407 0.0526 -0.2542 -0.0762 -0.1952 -0.0005 0.0003 0.0082 3 FE 1s -0.6846 -0.0357 -0.1156 0.0417 -0.2004 -0.0653 -0.1689 0.0000 0.0011 0.0293 4 FE 1s -0.0349 -0.0317 -0.1035 0.0314 -0.1329 0.1767 0.4928 0.0057 -0.0044 -0.1530 5 FE 1s -0.0360 0.1476 0.4750 -0.1484 0.6625 -0.3092 -0.8237 -0.0058 -0.0006 0.0806 6 FE 1s 0.0168 -0.0147 -0.0547 0.0196 -0.1088 0.0022 0.0120 0.0001 -0.0003 -0.0079 7 FE 2px 0.0001 -0.1145 0.0267 -0.0977 -0.0153 -0.0392 0.0144 0.0025 -0.0002 0.0000 8 FE 2px 0.0009 -0.7559 0.1750 -0.6519 -0.1015 -0.2680 0.0983 0.0177 -0.0017 -0.0001 9 FE 2px 0.0003 -0.3879 0.0852 -0.3646 -0.0549 -0.1202 0.0434 -0.0063 -0.0040 0.0002 10 FE 2px -0.0007 -0.0067 -0.0036 -0.0484 -0.0067 0.1947 -0.0721 -0.1027 -0.0053 0.0006 11 FE 2px 0.0017 -0.2303 0.1340 0.3472 0.0296 0.0196 -0.0078 0.0980 0.0196 -0.0007 12 FE 2pz -0.0024 0.0469 0.1205 -0.0079 -0.0886 0.0069 0.0231 0.0000 0.0000 0.0010 13 FE 2pz -0.0151 0.3101 0.7956 -0.0511 -0.5924 0.0474 0.1578 0.0000 -0.0001 0.0068 14 FE 2pz -0.0004 0.1559 0.3913 -0.0164 -0.3655 0.0287 0.0925 0.0000 -0.0003 -0.0062 15 FE 2pz -0.0656 0.0894 0.3202 -0.1073 0.5621 -0.1134 -0.3316 -0.0031 0.0039 0.1339 16 FE 2pz -0.0404 0.0197 0.0807 -0.0309 0.1870 0.0384 0.0906 0.0007 0.0006 0.0067 17 FE 3d0 0.0009 0.0048 0.0125 -0.0047 0.0105 -0.0251 -0.0759 0.0044 -0.0305 -1.2649 18 FE 3d0 0.0020 0.0013 0.0011 0.0006 -0.0128 -0.0088 -0.0255 0.0015 -0.0083 -0.3882 19 FE 3d0 0.0549 -0.0738 -0.2607 0.0881 -0.4553 0.0835 0.2412 0.0018 -0.0010 -0.0702 20 FE 3d1+ -0.0009 -0.0318 0.0205 0.0710 0.0072 -0.0802 0.0318 -0.8888 -0.8861 0.0170 21 FE 3d1+ 0.0012 -0.0508 0.0315 0.0877 0.0098 -0.0440 0.0189 -0.2882 -0.2603 0.0057 22 FE 3d1+ 0.0017 -0.2245 0.1324 0.3550 0.0304 -0.0635 0.0227 0.2162 0.0410 -0.0007 23 FE 3d2+ 0.0008 0.0161 -0.0125 -0.0519 -0.0062 0.0939 -0.0380 0.8762 -0.8857 0.0241 24 FE 3d2+ -0.0007 0.0307 -0.0203 -0.0614 -0.0075 0.0504 -0.0209 0.2785 -0.2597 0.0082 25 FE 3d2+ 0.0001 -0.0232 0.0120 0.0239 0.0011 0.0518 -0.0192 -0.0239 0.0084 0.0004 26 FE 4f0 0.0002 -0.0006 -0.0002 0.0013 -0.0006 0.0012 0.0035 0.0001 0.0001 -0.0008 27 FE 4f1+ 0.0001 -0.0014 0.0016 -0.0012 -0.0018 -0.0011 0.0007 0.0008 -0.0001 0.0000 28 FE 4f2+ -0.0001 0.0019 0.0002 0.0000 0.0006 -0.0024 0.0009 0.0003 -0.0002 0.0001 29 FE 4f3+ 0.0000 -0.0010 -0.0017 -0.0001 0.0002 0.0009 0.0030 0.0000 0.0000 -0.0006 30 O1 2pz -0.0214 -0.0559 -0.0199 -0.0665 -0.0011 0.5423 0.1444 -0.1008 0.0121 -0.0465 31 O1 2pz -0.0166 -0.0656 -0.0051 -0.0268 0.0019 0.4455 0.1164 -0.1054 0.0112 -0.0384 32 O1 2pz 0.0320 0.0509 -0.2338 -0.1149 -0.2985 0.1218 0.1729 -0.0813 -0.0165 -0.0359 33 O23 2pz -0.0390 0.0258 -0.0645 0.0727 0.0402 -0.2110 0.7610 0.1050 -0.0158 -0.0936 34 O23 2pz -0.0308 0.0410 -0.0641 0.0311 0.0306 -0.1761 0.6210 0.1083 -0.0140 -0.0766 35 O23 2pz 0.0671 -0.2009 -0.2831 0.2840 -0.5491 0.0849 0.3975 0.0843 0.0152 -0.0724 36 N1 1s -0.0211 -0.0398 0.1089 0.0654 0.1335 -0.0065 -0.0212 0.0184 0.0037 0.0066 37 N1 2px 0.0463 0.0931 -0.2618 -0.1593 -0.3301 0.0254 0.0523 -0.0550 -0.0208 -0.0125 38 N1 2px 0.0450 0.2306 -0.3425 -0.3536 -0.3466 -0.0113 0.0909 -0.1567 -0.0260 -0.0217 39 N1 2py 0.0801 0.1741 -0.4595 -0.2874 -0.5719 0.0195 0.0993 -0.0945 -0.0099 -0.0225 40 N1 2py 0.0793 0.1515 -0.4521 -0.2613 -0.5718 0.0612 0.1281 -0.1385 -0.0241 -0.0378 41 N1 2pz 0.0647 0.1448 -0.3696 -0.2381 -0.4588 0.0128 0.0689 -0.0754 -0.0194 -0.0321 42 N1 2pz 0.0730 0.1764 -0.4361 -0.2963 -0.5231 0.0490 0.1155 -0.1555 -0.0270 -0.0204 43 N2 1s -0.0113 0.0716 0.0018 -0.1025 0.0554 -0.0039 -0.0108 -0.0185 -0.0036 0.0036 44 N2 2px -0.0497 0.3495 0.0044 -0.5099 0.2733 -0.0242 -0.0542 -0.1098 -0.0182 0.0142 45 N2 2px -0.0496 0.4025 -0.0227 -0.5879 0.2689 -0.0309 -0.0766 -0.1998 -0.0329 0.0237 46 N2 2pz 0.0348 -0.2495 0.0017 0.3634 -0.1887 0.0189 0.0312 0.0757 0.0185 -0.0173 47 N2 2pz 0.0396 -0.3003 0.0074 0.4412 -0.2125 0.0117 0.0630 0.1563 0.0263 -0.0114 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0232 0.0178 0.0127 0.0100 0.0077 0.0052 0.0051 0.0044 0.0036 0.0034 1 FE 1s 0.2148 0.0052 0.0071 -0.1375 0.0048 0.3217 0.2053 -0.0896 -0.0273 0.1140 2 FE 1s 0.5878 0.0142 0.0255 -0.4157 0.0184 1.1219 0.7227 -0.3673 -0.0953 0.4221 3 FE 1s 0.1651 0.0042 -0.0114 -0.0366 -0.0090 -0.3427 -0.2430 0.3148 0.0144 -0.1542 4 FE 1s -2.0412 -0.0509 -0.0593 1.6778 -0.0567 -3.4387 -2.1062 0.2061 0.5854 -1.9695 5 FE 1s 3.4988 0.1600 0.0623 -5.3138 -0.1951 -3.8162 -2.1671 -3.2328 -1.6634 6.4144 6 FE 1s 0.0537 0.0068 -0.0014 -0.2202 -0.0217 -0.5207 -0.3063 -0.2459 -0.0304 0.1335 7 FE 2px 0.0013 -0.0457 -0.0110 0.0005 0.0332 0.0635 -0.1038 -0.0015 0.0425 0.0139 8 FE 2px 0.0110 -0.3789 -0.0917 0.0050 0.3030 0.6097 -1.0013 -0.0147 0.4358 0.1445 9 FE 2px -0.0048 0.1247 0.0491 -0.0095 -0.2129 -0.5693 0.9355 0.0066 -0.4798 -0.1628 10 FE 2px -0.0243 1.0002 0.5922 0.0149 -0.6179 -0.8930 1.3942 0.0412 -1.2552 -0.3086 11 FE 2px -0.0033 -0.0273 -0.2568 -0.0035 -0.2257 -0.2841 0.4669 0.0215 0.3085 0.0950 12 FE 2pz -0.0041 0.0009 0.0005 -0.0783 -0.0043 -0.0788 -0.0462 -0.0644 -0.0004 0.0214 13 FE 2pz -0.0367 0.0079 0.0041 -0.6810 -0.0386 -0.7572 -0.4449 -0.6413 -0.0053 0.2276 14 FE 2pz -0.0435 -0.0078 -0.0030 0.4638 0.0310 0.6719 0.3924 0.5595 0.0120 -0.2602 15 FE 2pz 0.5678 -0.0093 0.0061 1.2990 0.1090 2.8666 1.7097 1.5887 0.3112 -1.3318 16 FE 2pz -0.5894 -0.0334 -0.0099 1.1650 0.0592 1.2567 0.7256 0.8857 0.2780 -1.0905 17 FE 3d0 -0.1528 -0.0031 0.0059 -0.4074 0.0048 0.0642 0.0181 0.7183 -0.0363 0.0727 18 FE 3d0 0.0743 0.0035 -0.0110 0.6625 -0.0170 -0.2699 -0.1145 -1.8108 0.0904 -0.1729 19 FE 3d0 -0.6337 -0.0136 -0.0116 0.3807 -0.0276 -0.8405 -0.5100 -0.2657 0.0743 -0.2489 20 FE 3d1+ -0.0036 -0.0458 -0.5705 0.0059 -0.6214 0.0569 -0.0637 0.0023 -0.1411 -0.0274 21 FE 3d1+ 0.0077 0.1191 1.2968 -0.0084 1.2448 0.0219 -0.0958 -0.0146 0.2579 0.0446 22 FE 3d1+ 0.0062 -0.4101 -0.6070 -0.0182 0.2684 0.0987 -0.1669 -0.0089 0.2500 0.0839 23 FE 3d2+ 0.0053 -0.1288 0.6247 0.0175 -0.5158 0.1011 -0.1516 0.0055 0.1119 0.0289 24 FE 3d2+ -0.0060 0.0641 -1.2665 -0.0318 0.8444 -0.3060 0.4826 -0.0038 -0.2057 -0.0519 25 FE 3d2+ -0.0042 0.2136 0.0063 -0.0071 0.1132 -0.1030 0.1392 0.0075 -0.0542 -0.0037 26 FE 4f0 -0.0075 0.0007 0.0012 -0.0011 -0.0022 -0.0099 -0.0006 -0.1053 0.0107 -0.0217 27 FE 4f1+ 0.0002 -0.0040 -0.0012 0.0050 0.0055 -0.0115 0.0390 0.0115 0.0039 -0.0045 28 FE 4f2+ 0.0014 -0.0061 0.0044 0.0054 -0.0001 0.0049 0.0067 0.0235 -0.0174 0.0005 29 FE 4f3+ -0.0053 0.0032 0.0011 -0.0087 -0.0048 0.0147 0.0283 -0.0633 0.0037 -0.0209 30 O1 2pz 0.4582 -0.6744 0.1097 0.1601 0.0647 -0.3524 0.1544 0.2140 -0.0324 -0.0024 31 O1 2pz -0.1556 0.3959 0.1556 -0.1737 0.0391 0.7609 -0.3028 -0.3642 0.1863 0.0665 32 O1 2pz -0.5324 0.1220 0.1968 0.4026 0.1525 0.7721 -0.4876 0.0128 0.3847 -0.5777 33 O23 2pz 0.8677 0.7011 -0.1286 0.3359 -0.0635 -0.1928 -0.4986 0.4117 0.0212 0.0259 34 O23 2pz -0.2882 -0.4019 -0.1339 -0.3621 -0.0343 0.4767 1.0864 -0.6798 -0.1995 -0.0177 35 O23 2pz -1.0685 -0.1775 -0.2064 0.7743 -0.1207 0.2354 1.0680 0.0737 0.0973 -1.2820 36 N1 1s 0.0869 -0.0279 -0.0032 -0.1507 0.0184 0.0254 -0.0882 -0.0438 -0.1178 -0.3199 37 N1 2px -0.1909 0.1057 0.0445 0.2651 0.0520 -0.0816 0.1552 0.1053 0.2093 0.4876 38 N1 2px -0.2341 0.0246 0.4553 0.3012 0.0517 0.0530 -0.1234 0.1272 -0.2790 -1.1076 39 N1 2py -0.3284 0.0859 0.0895 0.4623 -0.1095 -0.1105 0.2286 0.1814 0.3408 0.8391 40 N1 2py -0.4084 0.1785 0.4448 0.5128 0.1607 0.0685 -0.1881 0.2223 -0.4386 -1.8825 41 N1 2pz -0.2410 0.0807 0.0562 0.4623 -0.0006 -0.1195 0.2070 0.0248 0.2761 0.7083 42 N1 2pz -0.3204 0.1764 0.5102 0.2551 0.0566 0.1683 -0.0083 0.1085 -0.4259 -1.5813 43 N2 1s 0.0418 0.0320 0.0018 -0.0736 -0.0265 -0.0503 0.0689 -0.0105 0.2254 -0.0821 44 N2 2px 0.1838 0.1435 0.0945 -0.2567 -0.0972 -0.1512 0.2538 -0.0635 0.7326 -0.2377 45 N2 2px 0.2361 0.1945 0.6386 -0.2987 0.1593 0.0892 -0.1868 -0.1765 -1.2861 0.6747 46 N2 2pz -0.1165 -0.0912 -0.0534 0.2266 0.0201 0.1120 -0.1962 -0.0154 -0.5160 0.1803 47 N2 2pz -0.1590 -0.1946 -0.5219 0.1230 -0.0488 0.0431 0.1169 0.0869 0.9712 -0.4680 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0021 0.0019 0.0018 0.0018 0.0010 0.0006 0.0005 0.0005 1 FE 1s -0.0416 -0.1437 -0.3169 0.0293 0.2987 -0.0470 0.6967 0.0041 -0.0226 0.0023 2 FE 1s -0.1782 -0.6164 -1.3535 0.1181 1.3357 -0.2084 3.4929 0.0199 -0.0982 0.0109 3 FE 1s 0.1599 0.5431 1.1583 -0.0708 -1.3396 0.2022 -4.3933 -0.0148 -0.0466 -0.0137 4 FE 1s 0.0618 0.1535 0.3111 -0.1482 0.9697 -0.1089 7.6384 0.0754 -0.9088 0.0103 5 FE 1s 0.6809 2.5166 6.0376 -1.1459 -1.9957 0.4419 9.7930 0.0741 1.8514 0.0558 6 FE 1s 0.0746 0.2263 0.4745 -0.0770 -0.0686 0.0230 1.1545 0.0511 -0.7677 -0.0032 7 FE 2px -0.0196 0.0137 0.0051 0.0079 -0.0034 -0.0905 -0.0008 0.0098 0.0004 -0.0019 8 FE 2px -0.1930 0.1502 0.0682 0.0989 -0.0445 -1.1647 -0.0028 0.1390 -0.0006 -0.1170 9 FE 2px 0.2943 -0.2254 -0.0962 -0.1356 0.0644 1.6816 0.0038 -0.3564 -0.0055 0.2096 10 FE 2px -0.8071 0.5959 0.1353 0.2156 -0.1218 -3.3685 0.0009 2.9502 0.1000 -0.7627 11 FE 2px -0.0427 0.0702 0.0160 -0.0243 -0.0253 -0.4356 0.0319 0.0380 -0.0424 -0.3948 12 FE 2pz -0.0109 -0.0365 -0.0824 0.0158 0.0304 -0.0069 -0.0364 0.0002 -0.0010 -0.0001 13 FE 2pz -0.1357 -0.4417 -0.9646 0.1884 0.3825 -0.0792 -0.6011 -0.0040 0.0464 -0.0020 14 FE 2pz 0.1703 0.6007 1.3720 -0.2781 -0.5307 0.1082 1.1344 0.0052 -0.0122 0.0037 15 FE 2pz -0.3079 -1.3910 -3.7326 0.8487 0.9448 -0.2456 -7.2224 0.0096 -0.8476 -0.0350 16 FE 2pz -0.1913 -0.6802 -1.5932 0.3032 0.3990 -0.0943 -3.0909 -0.0602 0.4607 -0.0105 17 FE 3d0 0.0303 -0.0048 -0.1439 0.0500 0.0998 -0.0091 -0.2037 0.0093 -0.2117 -0.0034 18 FE 3d0 -0.0736 0.0736 0.5835 -0.1909 -0.3147 0.0349 1.0587 -0.0370 0.8582 0.0125 19 FE 3d0 0.1185 0.3300 0.6530 -0.1076 0.0836 0.0277 1.5695 0.1201 -2.5343 0.0001 20 FE 3d1+ -0.0190 0.0064 0.0104 0.0179 -0.0010 -0.1352 -0.0033 0.0312 0.0022 0.1866 21 FE 3d1+ 0.1004 -0.0548 -0.0419 -0.0610 0.0133 0.5937 0.0171 -0.2063 -0.0137 -0.7258 22 FE 3d1+ 0.3321 -0.2251 0.0460 -0.0541 0.0081 0.2081 -0.0147 -2.8068 -0.1859 3.2442 23 FE 3d2+ 0.0195 -0.0190 -0.0001 0.0011 0.0039 0.1119 0.0035 -0.0008 -0.0063 0.1853 24 FE 3d2+ -0.0793 0.0740 0.0059 -0.0009 -0.0177 -0.4452 -0.0159 0.0825 0.0327 -0.6800 25 FE 3d2+ -0.0833 0.0406 0.0243 0.0488 0.0025 -0.0934 0.0221 0.7306 -0.0679 2.6106 26 FE 4f0 0.3792 0.6178 0.3260 0.0823 1.1423 -0.0023 -0.2093 -0.0035 0.0549 -0.0008 27 FE 4f1+ 0.5012 -0.9011 0.5340 0.7833 0.1118 -0.1209 -0.0044 0.0769 0.0071 -0.0423 28 FE 4f2+ -1.0775 0.1975 0.2221 0.8007 0.1331 0.2510 0.0037 -0.1525 -0.0050 -0.0184 29 FE 4f3+ 0.5878 0.6899 -0.4900 0.8253 -0.4771 0.0307 0.1130 -0.0130 0.0890 -0.0004 30 O1 2pz -0.0481 0.0163 -0.0725 0.0222 0.0468 -0.1262 -0.0081 0.3024 0.2107 0.0562 31 O1 2pz 0.2032 -0.1070 0.0645 -0.0551 -0.1027 0.6181 -0.3406 -1.0710 -0.6290 -0.1047 32 O1 2pz -0.0104 -0.2277 -0.2921 0.0283 0.1502 0.8467 -0.7064 0.4870 -0.1527 -0.7788 33 O23 2pz 0.0560 -0.0794 -0.1486 0.0215 0.1101 0.1106 0.0080 -0.3391 0.3547 -0.0504 34 O23 2pz -0.2050 0.2035 0.1880 0.0485 -0.2689 -0.5831 -0.7548 1.1703 -1.0338 0.0859 35 O23 2pz -0.1641 -0.2121 -0.4537 0.0109 0.1843 -0.9163 -1.2930 -0.5241 -0.6586 0.7848 36 N1 1s 0.0003 0.0068 0.0343 -0.0119 -0.0062 0.0320 0.0629 -0.0066 -0.0036 0.0122 37 N1 2px -0.0284 -0.0059 -0.0833 0.0292 0.0457 -0.1553 -0.0207 0.5732 0.3041 0.4815 38 N1 2px -0.0641 -0.1148 -0.3598 0.0637 0.2115 0.0296 0.0201 0.7495 -0.3644 -0.9376 39 N1 2py -0.0102 -0.0383 -0.1500 0.0295 0.0835 -0.1266 -0.0294 -0.3430 0.4694 -0.5142 40 N1 2py -0.0923 -0.2092 -0.5749 0.1162 0.3609 -0.2447 0.0165 0.1698 -0.7342 0.7520 41 N1 2pz -0.0165 -0.0470 -0.1521 0.0354 0.0675 -0.1186 -0.1183 -0.3315 -0.5657 0.3349 42 N1 2pz -0.1761 -0.1914 -0.4674 0.0887 0.1782 -0.3244 -0.0872 0.3727 0.3071 -0.4453 43 N2 1s -0.0028 0.0090 0.0252 -0.0060 -0.0068 -0.0370 0.0304 0.0055 -0.0016 -0.0103 44 N2 2px -0.0256 0.0541 0.1110 -0.0175 -0.0655 -0.1811 0.0113 0.0305 -0.2703 -0.2182 45 N2 2px -0.0016 0.1537 0.3290 -0.0449 -0.2041 -0.0651 -0.0083 0.4744 0.4265 0.1830 46 N2 2pz 0.0062 -0.0426 -0.0943 0.0192 0.0459 0.1088 -0.0581 0.3737 -0.2483 -0.3516 47 N2 2pz 0.0383 -0.1690 -0.2405 -0.0091 0.0942 0.2281 -0.0383 -0.4060 0.1020 0.4363 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0150 0.0030 -0.0836 0.0033 -0.1334 0.0010 0.0001 -0.0129 0.0002 -0.0098 2 FE 1s -0.0828 0.0197 -0.5431 0.0228 -0.9786 -0.0193 -0.0121 0.2524 -0.0037 0.0538 3 FE 1s 0.1075 -0.0412 1.0021 -0.0266 1.4687 -0.1024 0.0186 -0.4862 0.0074 -0.1275 4 FE 1s -0.2443 0.0546 -1.7263 0.1088 -4.2110 1.8919 -0.0295 1.5331 0.0379 -1.0037 5 FE 1s 0.5527 -0.1668 6.0561 -1.1658 36.9478 1.1249 0.4739 -12.2843 -0.0863 3.0334 6 FE 1s -0.0004 0.0082 -0.1436 -0.0643 1.5599 1.5520 0.0444 -0.5404 -0.0123 0.4622 7 FE 2px -0.0099 0.0001 0.0003 0.0159 0.0005 -0.0005 -0.0130 0.0003 0.0551 0.0062 8 FE 2px 0.3737 -0.0961 0.0002 -0.1945 -0.0140 -0.0035 0.0247 0.0011 0.0055 -0.0006 9 FE 2px -0.6968 0.2344 0.0015 0.4560 0.0298 0.0071 -0.0896 -0.0024 0.0575 0.0099 10 FE 2px 3.1172 -1.4134 -0.0159 -2.7266 -0.1643 -0.0425 0.9304 0.0203 -0.3590 -0.0625 11 FE 2px 1.7252 0.0259 0.0172 -0.9029 -0.0366 0.0148 -1.0579 -0.0341 -0.7440 -0.0233 12 FE 2pz 0.0011 0.0000 -0.0058 -0.0020 0.0404 0.0583 0.0034 -0.0191 -0.0022 0.0812 13 FE 2pz 0.0055 -0.0083 0.1292 0.0101 -0.1968 -0.1658 -0.0010 -0.0201 -0.0003 0.0134 14 FE 2pz -0.0101 0.0205 -0.3484 -0.0252 0.4121 0.4520 0.0068 0.0373 -0.0024 0.0729 15 FE 2pz 0.0728 -0.1734 3.2190 0.1772 -1.6113 -5.4819 -0.0887 -0.3801 -0.0334 0.5869 16 FE 2pz -0.1027 -0.0005 -0.6051 0.2954 -8.3549 -2.6259 -0.1274 2.4328 0.0329 -1.0694 17 FE 3d0 -0.0019 -0.0025 0.0204 0.0032 -0.0548 0.1075 0.0010 -0.0179 0.0001 -0.0071 18 FE 3d0 0.0037 0.0197 -0.2696 -0.0220 0.3412 -0.4576 -0.0035 0.0681 -0.0042 0.1164 19 FE 3d0 -0.1438 0.0112 -0.9224 0.1271 -4.8629 7.5492 0.0538 1.6600 0.1663 -3.8991 20 FE 3d1+ -0.0874 0.0353 0.0032 -0.0589 -0.0003 -0.0005 -0.0274 -0.0007 -0.0061 -0.0004 21 FE 3d1+ 0.4331 -0.1500 -0.0182 0.3947 0.0064 0.0011 0.1281 0.0029 0.1190 0.0064 22 FE 3d1+ -1.5390 3.6898 0.2233 -0.5514 -0.0032 -0.0123 -1.0911 -0.0127 -1.7756 -0.0358 23 FE 3d2+ 0.1121 0.0836 0.0056 -0.0665 -0.0045 -0.0028 0.0196 0.0007 0.0033 0.0003 24 FE 3d2+ -0.5135 -0.4432 -0.0302 0.3214 0.0226 0.0119 -0.0926 -0.0032 0.0274 -0.0006 25 FE 3d2+ 1.4245 2.2252 0.2115 -3.6159 -0.1649 -0.0486 0.2837 0.0124 -2.5539 -0.1027 26 FE 4f0 0.0033 0.0015 -0.0223 -0.0003 -0.0029 -0.0427 0.0006 -0.0044 0.0006 0.0069 27 FE 4f1+ 0.0133 -0.0303 -0.0010 -0.0240 0.0002 -0.0003 0.0171 -0.0002 -0.0170 -0.0006 28 FE 4f2+ 0.0194 0.0541 -0.0007 0.0595 0.0035 0.0022 -0.0209 -0.0002 -0.0120 0.0008 29 FE 4f3+ -0.0014 0.0064 -0.0636 -0.0022 0.0046 0.0220 0.0001 0.0017 -0.0008 -0.0151 30 O1 2pz -0.2047 -0.1222 -0.2035 -0.1765 -0.0711 0.0445 0.0290 0.0207 -0.0378 0.0208 31 O1 2pz 0.4864 0.5120 0.7783 0.7579 0.3122 -0.1648 -0.1480 -0.1408 0.2150 -0.1745 32 O1 2pz -2.5909 -1.5799 -1.8396 1.2390 -4.1626 2.6039 0.0732 1.5355 0.7119 -0.7290 33 O23 2pz 0.2145 0.1575 -0.3994 0.1620 -0.1342 0.0861 -0.0291 0.0399 0.0349 0.0499 34 O23 2pz -0.4867 -0.6408 1.5239 -0.7087 0.5681 -0.3269 0.1538 -0.2731 -0.1902 -0.4067 35 O23 2pz 2.4142 1.8082 -3.3413 -0.9750 -8.6031 5.1041 -0.1295 3.0721 -0.6262 -1.4725 36 N1 1s -0.0396 0.0561 0.0172 0.0527 0.3859 0.1975 1.1165 1.6100 0.0376 0.1318 37 N1 2px 0.1722 0.4015 0.3310 1.1557 0.0414 0.0977 -0.1296 0.0978 -0.8688 0.1927 38 N1 2px 0.6804 -0.7924 0.0576 1.6695 -1.0910 0.6265 0.5375 0.2074 2.7013 -0.7425 39 N1 2py -0.2588 0.3179 0.6433 -0.6011 -0.0187 0.1464 0.1260 0.1745 0.7023 0.4674 40 N1 2py -0.0736 0.9803 0.3583 -1.4727 -2.0125 1.0791 0.0170 0.3485 -2.0605 -1.6583 41 N1 2pz 0.0580 -0.5499 -0.7736 -0.0111 0.4210 -0.4508 0.2160 0.2085 -0.3133 -0.8229 42 N1 2pz 0.1514 -1.1023 -1.2647 0.2024 -0.2427 -1.3787 0.0147 0.0081 0.8793 2.9876 43 N2 1s 0.0486 -0.0533 0.0026 -0.0746 0.1986 0.1167 -1.1539 0.7760 -0.0396 0.0581 44 N2 2px -0.1682 0.5281 -0.3193 0.0344 0.0019 -0.0807 0.0519 -0.1016 0.2057 -0.2566 45 N2 2px 0.3548 0.4980 -0.1109 -0.5733 1.0901 -0.6526 0.2862 -0.1855 -0.5441 0.9054 46 N2 2pz -0.0799 0.6069 -0.3375 -0.0329 0.2085 -0.2153 -0.2149 0.0954 0.3697 -0.4159 47 N2 2pz -0.1483 1.2081 -0.5283 -0.2425 -0.1327 -0.6993 -0.0721 0.0084 -1.0763 1.4950 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0021 -0.0081 0.0289 -0.0188 2.4356 0.1052 0.1142 2 FE 1s -0.0026 -0.0116 0.0651 -0.0389 2.5254 0.1250 0.1513 3 FE 1s 0.0068 0.0147 -0.1029 0.0597 -1.6177 -0.1142 -0.1411 4 FE 1s 0.0324 -0.0322 0.3336 -0.1887 1.5723 -0.5884 0.8886 5 FE 1s 0.0317 -0.5180 2.5063 -1.5875 -2.4776 14.9713 -15.2124 6 FE 1s 0.0000 -0.0286 0.2342 -0.1357 0.3721 1.1423 -10.0369 7 FE 2px 0.1905 -0.9113 0.6671 1.3446 -0.0007 -0.0010 -0.0002 8 FE 2px 0.0562 -0.6221 0.4657 0.9359 -0.0003 -0.0007 -0.0002 9 FE 2px 0.1128 0.3637 -0.2931 -0.5830 0.0000 0.0005 0.0000 10 FE 2px -0.9515 -0.1860 0.4746 0.8561 0.0014 0.0015 0.0021 11 FE 2px -0.3557 4.8423 2.1049 2.6225 0.0107 0.0309 0.0123 12 FE 2pz -0.0054 0.1840 -1.5166 0.8776 0.0146 -0.0583 0.0127 13 FE 2pz -0.0040 0.1280 -1.0450 0.6058 -0.0044 -0.0491 0.0118 14 FE 2pz 0.0025 -0.0811 0.6383 -0.3721 0.0489 0.0528 -0.0171 15 FE 2pz -0.0575 0.1687 -1.1623 0.6917 -0.7474 -0.2153 0.2393 16 FE 2pz -0.0053 0.1526 -0.6894 0.4406 0.3809 -7.4692 8.3972 17 FE 3d0 0.0005 0.0010 -0.0057 0.0034 -0.0185 -0.0003 -0.0036 18 FE 3d0 -0.0047 -0.0104 0.0668 -0.0396 0.1094 0.0003 0.0166 19 FE 3d0 0.1544 -0.0079 0.2128 -0.1186 0.5530 -0.0087 0.3563 20 FE 3d1+ -0.0026 -0.0013 0.0016 0.0031 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0223 0.0095 -0.0110 -0.0214 -0.0002 0.0004 0.0002 22 FE 3d1+ 1.5345 -0.8450 -0.6027 -0.8499 -0.0024 -0.0110 -0.0063 23 FE 3d2+ 0.0114 -0.0096 -0.0035 -0.0039 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0909 0.0354 0.0138 0.0153 0.0001 0.0000 0.0001 25 FE 3d2+ 0.3783 0.7569 0.4578 0.6401 0.0022 0.0047 0.0007 26 FE 4f0 -0.0001 0.0006 -0.0061 0.0039 -0.0051 -0.0026 0.0001 27 FE 4f1+ 0.0065 -0.0065 0.0002 0.0035 -0.0001 -0.0002 0.0000 28 FE 4f2+ 0.0059 0.0143 0.0014 0.0009 0.0000 0.0001 -0.0001 29 FE 4f3+ 0.0004 -0.0011 0.0038 -0.0013 0.0036 -0.0036 0.0023 30 O1 2pz -0.0420 -0.0098 -0.0056 0.0026 0.0075 0.0077 0.0011 31 O1 2pz 0.3073 0.1006 -0.0415 -0.0456 -0.0924 -0.0618 -0.0058 32 O1 2pz -0.8951 -1.1566 -0.6581 -0.6679 0.3158 -0.1946 0.5558 33 O23 2pz 0.0392 0.0113 -0.0078 0.0058 0.0148 0.0153 0.0023 34 O23 2pz -0.2868 -0.0890 -0.0166 0.0791 -0.1839 -0.1239 -0.0117 35 O23 2pz 0.9640 1.2310 0.3714 0.8600 0.6374 -0.3697 1.1201 36 N1 1s -0.1830 0.2953 0.1805 0.1422 0.0537 -0.2796 0.0366 37 N1 2px -0.7345 0.0384 0.0686 0.1103 0.0061 -0.0336 -0.0245 38 N1 2px 1.4754 -0.3525 -0.3890 -0.4096 0.0796 0.1630 0.1472 39 N1 2py -0.0654 0.0584 0.0238 0.0296 0.0092 -0.0571 -0.0413 40 N1 2py 0.2703 -0.3827 -0.2480 -0.0155 0.1426 0.2793 0.2502 41 N1 2pz 0.4956 0.1032 -0.0207 0.0412 0.0016 -0.1545 0.0485 42 N1 2pz -1.3677 -0.5898 -0.1119 -0.1211 0.0864 1.0318 -0.4635 43 N2 1s 0.1738 -0.2985 -0.1120 -0.1788 0.0266 -0.1450 0.0157 44 N2 2px -0.4009 0.0724 0.0573 0.0807 -0.0049 0.0336 0.0243 45 N2 2px 0.8841 -0.5569 -0.1723 -0.3648 -0.0843 -0.1665 -0.1477 46 N2 2pz -0.4598 -0.0869 -0.0394 -0.0025 0.0012 -0.0786 0.0238 47 N2 2pz 1.2074 0.5600 0.1352 0.1002 0.0432 0.5210 -0.2311 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9897 1.9853 1.9724 1.0148 0.9948 0.0176 0.0073 0.0067 0.0047 0.0035 1 FE 2py 0.1297 -0.0878 0.0297 -0.0008 -0.0021 0.0455 -0.0554 0.0134 -0.1113 -0.0525 2 FE 2py 0.8557 -0.5887 0.2043 -0.0061 -0.0151 0.3770 -0.5051 0.1274 -1.0848 -0.5427 3 FE 2py 0.4428 -0.3269 0.0797 0.0076 0.0065 -0.1217 0.3875 -0.0864 1.0356 0.6060 4 FE 2py 0.0239 0.0030 -0.2084 0.0429 0.0714 -0.9942 1.3423 -0.0967 1.3067 1.2306 5 FE 2py 0.2027 0.3834 0.0674 -0.0584 -0.0777 0.0157 -0.0321 -0.2878 0.6439 -0.3167 6 FE 3d2- 0.0100 0.0397 0.1097 -0.4085 1.2028 -0.1442 -0.6620 0.2472 0.3469 0.1251 7 FE 3d2- 0.0256 0.0614 0.0755 -0.1234 0.3062 0.0996 1.2907 -0.3280 -0.9390 -0.2275 8 FE 3d2- -0.0244 -0.0397 0.0475 0.0045 -0.0290 0.2144 -0.0397 -0.0764 -0.1385 -0.0745 9 FE 3d1- 0.0249 0.0645 0.1040 1.2038 0.4272 0.0033 -0.2215 -0.7775 0.0472 0.1440 10 FE 3d1- 0.0444 0.0931 0.0776 0.3204 0.0953 -0.0412 0.5467 1.6586 -0.4131 -0.2596 11 FE 3d1- 0.1899 0.3660 0.1497 -0.1250 -0.1452 0.3935 -0.6081 -0.0154 -0.0723 -0.2721 12 FE 4f3- -0.0018 0.0020 -0.0002 -0.0001 -0.0002 0.0049 -0.0101 0.0034 -0.0236 -0.0152 13 FE 4f2- 0.0031 -0.0004 -0.0023 0.0001 0.0009 -0.0054 -0.0014 -0.0012 0.0014 -0.0030 14 FE 4f1- 0.0001 -0.0001 0.0008 0.0000 -0.0002 0.0089 -0.0036 0.0095 0.0173 -0.0110 15 O23 2pz -0.1328 -0.0613 0.7956 -0.0605 -0.1694 -1.1922 -0.2564 -0.1920 -0.4866 -0.0477 16 O23 2pz -0.1399 -0.1054 0.6417 -0.0562 -0.1574 0.6781 0.1079 -0.0970 1.1875 0.3287 17 O23 2pz 0.1444 0.2980 0.1598 -0.0793 -0.0911 0.2171 0.2705 -0.2181 1.3500 0.4199 18 N1 1s 0.0928 0.1704 0.0393 -0.0206 -0.0276 0.0549 -0.0553 0.0249 -0.1576 0.3444 19 N1 2px -0.2302 -0.4301 -0.0886 0.0532 0.0832 -0.0993 0.2078 -0.0408 0.2190 -0.5516 20 N1 2px -0.2088 -0.3935 -0.1071 0.0740 0.1027 -0.1685 0.3197 0.3288 -0.3537 0.8920 21 N1 2py -0.3907 -0.7334 -0.1659 0.1033 0.1385 -0.2250 0.3137 0.0265 0.4100 -0.9673 22 N1 2py -0.4895 -0.9124 -0.1888 0.1716 0.2338 -0.2066 0.7098 0.6065 -0.6725 1.5884 23 N1 2pz -0.3264 -0.6104 -0.1281 0.0889 0.1091 -0.1555 0.2233 0.0686 0.3655 -0.7780 24 N1 2pz -0.3885 -0.7309 -0.1823 0.1473 0.1939 -0.2811 0.7254 0.4616 -0.4492 1.3804 25 N2 2py 0.0039 0.0055 -0.0062 0.0056 -0.0028 -0.0268 -0.0220 0.0481 0.0169 -0.0060 26 N2 2py -0.0645 -0.1161 -0.0015 0.0217 0.0281 0.0428 0.0805 0.0179 -0.0293 0.0236 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0022 0.0020 0.0019 0.0017 0.0006 0.0005 0.0005 0.0004 0.0003 0.0002 1 FE 2py -0.0155 -0.0225 -0.0001 0.0873 0.0096 0.0028 0.0002 0.0124 0.0022 -0.0161 2 FE 2py -0.1559 -0.2569 -0.0067 1.1391 0.1337 0.1198 -0.0103 -0.3555 0.0596 0.2091 3 FE 2py 0.2390 0.3798 0.0029 -1.6571 -0.3427 -0.2209 0.0171 0.6694 -0.1626 -0.4840 4 FE 2py -0.6771 -0.9506 0.0812 3.4682 2.8854 0.8850 -0.0563 -3.0143 1.0877 2.8674 5 FE 2py -0.0359 -0.0664 0.0494 0.4828 -0.0352 0.3347 -0.0524 -1.7621 -0.3166 0.9298 6 FE 3d2- -0.0182 -0.0302 0.0100 0.1403 -0.0236 0.1753 -0.0037 0.1008 0.0844 -0.0687 7 FE 3d2- 0.0669 0.1110 -0.0336 -0.5067 0.0030 -0.6724 0.0113 -0.4520 -0.4636 0.3294 8 FE 3d2- 0.0812 0.0750 0.0194 -0.1403 -0.8963 2.6863 -0.0848 1.0077 2.3401 -3.6019 9 FE 3d1- -0.0283 -0.0220 -0.0108 0.1658 0.0186 -0.1794 0.0092 0.1010 -0.0266 0.0480 10 FE 3d1- 0.1150 0.1125 0.0257 -0.6681 -0.1756 0.7050 -0.0400 -0.4867 0.1044 -0.3561 11 FE 3d1- 0.2038 0.3912 -0.0698 -0.2367 -2.6208 -3.4696 0.1406 1.9000 -3.4872 0.3915 12 FE 4f3- -0.9869 0.6986 0.7301 -0.0063 0.0076 0.0011 0.0477 -0.0002 0.0047 0.0001 13 FE 4f2- 0.9700 0.8076 0.5386 0.2969 0.1540 -0.0057 0.0062 0.0211 0.0589 0.0604 14 FE 4f1- -0.1850 0.8710 -1.0830 0.1525 0.0801 0.0498 -0.0022 -0.0120 0.0302 0.0276 15 O23 2pz 0.0619 0.1008 -0.0175 -0.2069 -0.5358 0.0586 -0.0168 -0.3577 -0.2744 -0.2922 16 O23 2pz -0.2763 -0.4014 0.0332 1.0894 1.8501 -0.0508 0.0464 0.8458 1.0546 1.2757 17 O23 2pz -0.1259 -0.1289 0.0651 1.6263 -0.7485 -1.5742 -0.0425 -3.9917 -3.3517 2.0549 18 N1 1s 0.0006 0.0008 -0.0011 -0.0466 0.0017 -0.0118 0.0028 0.1274 -0.0531 -0.1208 19 N1 2px -0.0054 -0.0043 0.0098 0.0949 -0.3465 0.4629 -0.9897 0.3430 -0.3423 0.6061 20 N1 2px -0.0815 -0.0041 0.0317 0.1840 0.2053 -0.8126 -0.9133 0.2382 -0.9796 1.5375 21 N1 2py -0.0247 -0.0432 0.0069 0.2499 0.2197 0.1433 0.5632 0.2057 -0.8001 -0.4604 22 N1 2py -0.0424 -0.0956 -0.0176 0.1470 0.9469 0.1265 0.5401 -0.5756 -0.4063 0.1938 23 N1 2pz -0.0060 -0.0088 0.0044 0.1577 -0.6006 -0.6103 0.0180 -0.2343 1.0117 -0.0185 24 N1 2pz -0.1336 -0.1749 -0.0131 0.4592 0.6492 0.8610 -0.0293 -0.4452 2.0171 -0.3370 25 N2 2py -0.0104 -0.0134 0.0006 0.0453 0.4186 -0.3853 -0.5604 -0.1490 -0.0959 -0.7471 26 N2 2py -0.0205 0.0106 0.0226 -0.0796 0.3013 0.7096 -0.5927 -0.4602 0.6519 -1.2212 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0003 -0.0214 0.0510 -0.1916 1.7478 0.1691 2 FE 2py -0.0012 0.0255 0.0048 -0.0570 1.2107 0.1256 3 FE 2py 0.0030 -0.0987 0.0542 -0.1120 -0.7420 -0.0952 4 FE 2py -0.0174 0.9846 -0.3157 0.9407 0.9014 0.4060 5 FE 2py 0.0071 -0.5834 -0.6945 0.3693 -0.2758 5.9304 6 FE 3d2- 0.0006 -0.0195 -0.0009 0.0120 -0.0017 0.0083 7 FE 3d2- -0.0026 0.1009 -0.0313 -0.0928 0.0062 -0.0400 8 FE 3d2- 0.0218 -0.5052 2.5281 0.3578 -0.1697 -1.0671 9 FE 3d1- -0.0001 -0.0251 -0.0096 0.0035 0.0038 -0.0020 10 FE 3d1- 0.0004 0.1210 0.1291 -0.0278 -0.0246 -0.0040 11 FE 3d1- -0.0077 -1.0727 -1.8468 -1.4919 -0.3244 -1.2704 12 FE 4f3- -0.0422 0.0003 0.0015 0.0019 -0.0013 -0.0013 13 FE 4f2- -0.0012 0.0173 0.0122 0.0066 0.0075 -0.0121 14 FE 4f1- 0.0000 0.0163 -0.0176 -0.0044 0.0052 -0.0037 15 O23 2pz 0.0000 -0.0362 0.0604 -0.0712 -0.0083 0.0058 16 O23 2pz -0.0024 0.2242 -0.3429 0.5212 0.1807 -0.0492 17 O23 2pz -0.0174 0.1941 -1.1689 -1.5768 0.0427 2.5161 18 N1 1s -0.0078 2.0130 0.1500 0.2744 -0.0022 0.5017 19 N1 2px -1.0925 0.1045 0.7309 0.0440 -0.0033 0.0549 20 N1 2px 1.5091 0.0757 -2.1410 -0.1983 0.1302 -0.3883 21 N1 2py 0.6340 0.0612 -0.0192 0.7862 0.0751 0.1812 22 N1 2py -0.8860 0.4428 0.2062 -1.7109 -0.0601 -1.1260 23 N1 2pz -0.0057 0.3901 -0.5971 -0.8164 -0.0633 0.1339 24 N1 2pz 0.0067 -0.0563 1.7563 2.1673 0.3799 -0.9362 25 N2 2py -0.6351 -0.0684 -0.6345 0.3551 0.0403 0.0458 26 N2 2py 0.8903 0.1699 1.9415 -0.6835 -0.1418 -0.2340 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4948 0.4828 0.9577 1.8207 3.6470 0.1254 0.0627 2px 4.2683 0.0000 0.0000 1.5167 3.6270 1.1566 2.4265 2pz 4.7729 0.0000 0.0000 1.6924 3.3384 2.4478 1.2292 3d0 1.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2684 0.0000 0.0000 1.9153 3.2376 3.5905 -0.0339 3d2- 2.1454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7598 0.4828 0.9577 6.9451 13.8499 7.3203 3.6845 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.02193203 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.02079819 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.62937609 0.00000000 0.00000000 -214.59380807 0.00000000 -454.01646378 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.58324709 0.00000000 0.00000000 -30.55603649 0.00000000 2.78133459 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.67575983 0.00000000 0.00000000 120.22911186 0.00000000 -238.90487170 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.69589614 0.00000000 0.00000000 -16.15508024 0.00000000 33.85097638 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00053864 -0.00016668 0.00013858 -0.00019428 -0.00076102 VJTIP -0.00001183 -0.00000525 -0.00001043 -0.00000433 -0.00003183 VJTIM 0.00162425 -0.00163735 0.00152450 -0.00161964 -0.00010823 ATVX -0.00010528 0.00035086 0.00049042 0.00032729 0.00106330 AIVX 0.00051406 -0.00004618 0.00123578 -0.00004307 0.00166059 VJAIP 0.00013480 -0.00000127 -0.00001356 0.00000195 0.00012192 VJAIM 0.00011736 -0.00000109 0.00015280 0.00000163 0.00027070 BVATP 0.00016897 -0.00012726 0.00017668 -0.00012736 0.00009102 BVATM -0.00027214 0.00029817 -0.00029880 0.00030115 0.00002838 BJATP -0.00009676 0.00000122 0.00002267 -0.00000148 -0.00007436 BJATM -0.00007530 0.00000130 0.00018698 -0.00000150 0.00011148 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00145949 -0.00133354 0.00360562 -0.00135963 0.00237194 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00027097 -0.00012006 0.00003685 -0.00000978 0.00017798 VJTIP 0.00000076 -0.00000216 0.00000241 -0.00000393 -0.00000291 VJTIM 0.00130108 -0.00133660 0.00131242 -0.00132764 -0.00005073 ATVX -0.00016571 0.00020604 -0.00012002 0.00019879 0.00011909 AIVX 0.00017912 -0.00011761 0.00007322 -0.00012326 0.00001147 VJAIP -0.00001338 0.00000479 -0.00001451 -0.00000369 -0.00002679 VJAIM -0.00000761 0.00000383 0.00002175 -0.00000292 0.00001505 BVATP 0.00009565 -0.00010945 0.00009946 -0.00011233 -0.00002667 BVATM -0.00024631 0.00024368 -0.00023885 0.00023734 -0.00000415 BJATP 0.00000963 -0.00000447 -0.00000534 0.00000406 0.00000388 BJATM 0.00000949 -0.00000512 -0.00001995 0.00000471 -0.00001087 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00143367 -0.00123713 0.00114745 -0.00113864 0.00020535 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 3049.85 4555.21 Properties 153.35 214.44 Gradients 15.74 20.96 Total time 9758.8214773.44 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.86512851 -0.00020371 0.00237194 -0.00019219 -0.85164561 0.00020535 0.00245529 0.00017629 -0.81991656 1 2 3 1 -0.86512851 -0.00020371 0.00237194 2 -0.00019219 -0.85164561 0.00020535 3 0.00245529 0.00017629 -0.81991656 Effective Hamiltonian matrix (Symmetric): 1 2 3 4 -0.86512851 2 -0.00019795 -0.85164561 3 0.00241362 0.00019082 -0.81991656 Energies and eigenvectors: -304.86526016 -304.85164346 -304.81978706 0.99846658 -0.01554196 0.05313136 0.01526307 0.99986754 0.00565078 -0.05321215 -0.00483116 0.99857154 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 23 2uu uu 2u0 uu 0.207912 0.043228 24 2uu uu u20 uu -0.349726 0.122308 38 u2u uu 20u uu -0.160324 0.025704 40 u2u uu udu uu 0.238868 0.057058 52 uu2 uu duu uu 0.155203 0.024088 54 uu2 uu 02u uu -0.283383 0.080306 61 uuu 2u 2uu u0 0.174164 0.030333 62 uuu 2u u2u u0 -0.288560 0.083267 76 uuu u2 2uu 0u -0.165170 0.027281 77 uuu u2 u2u 0u 0.274627 0.075420 85 uu0 uu 22u uu 0.281442 0.079210 89 u0u uu 22u uu -0.185041 0.034240 94 0uu uu 2u2 uu 0.153366 0.023521 95 0uu uu u22 uu -0.252074 0.063541 97 uuu u0 2uu 2u 0.176454 0.031136 98 uuu u0 u2u 2u -0.292436 0.085519 106 uuu 0u 2uu u2 -0.168717 0.028466 107 uuu 0u u2u u2 0.280380 0.078613 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 29 2uu uu uud uu -0.424389 0.180106 32 2uu uu uuu du -0.075145 0.005647 43 u2u uu u02 uu 0.296450 0.087882 57 uu2 uu 0u2 uu -0.318841 0.101660 63 uuu 2u uu2 u0 -0.324719 0.105442 78 uuu u2 uu2 0u 0.304200 0.092538 86 uu0 uu 2u2 uu 0.320354 0.102627 91 u0u uu u22 uu -0.337499 0.113906 99 uuu u0 uu2 2u -0.327556 0.107293 108 uuu 0u uu2 u2 0.315565 0.099581 The CI coefficients for the MIXED state nr. 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 23 2uu uu 2u0 uu -0.343202 0.117787 24 2uu uu u20 uu -0.216471 0.046860 38 u2u uu 20u uu 0.266911 0.071241 40 u2u uu udu uu 0.143303 0.020536 52 uu2 uu duu uu -0.254099 0.064566 53 uu2 uu udu uu -0.060675 0.003681 54 uu2 uu 02u uu -0.170653 0.029122 61 uuu 2u 2uu u0 -0.285588 0.081560 62 uuu 2u u2u u0 -0.173442 0.030082 76 uuu u2 2uu 0u 0.271163 0.073530 77 uuu u2 u2u 0u 0.166469 0.027712 85 uu0 uu 22u uu 0.177127 0.031374 89 u0u uu 22u uu 0.295573 0.087363 94 0uu uu 2u2 uu -0.249920 0.062460 95 0uu uu u22 uu -0.152156 0.023152 97 uuu u0 2uu 2u -0.290113 0.084165 98 uuu u0 u2u 2u -0.177314 0.031440 106 uuu 0u 2uu u2 0.277688 0.077111 107 uuu 0u u2u u2 0.169534 0.028742 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 5.06 30.00 25.31 12.00 10.12 11 JOBMIX 297.91 0.00 0.00 34.00 141.01 15 JOBIPH 297.91 43.00 207.49 0.00 0.00 16 MOLONE 762.45 18.00 888.09 76.00 2527.03 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 9127.00 2336272.84 0.00 0.00 50 LUSCR1 151794.52 23149.0013108401.55 11160.00 6090949.26 60 LUSCR2 15009.02 7344.00 440726.27 252.00 12528.41 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 54974.85 33432.00 444788.20 26352.00 329940.23 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 73200.0016333262.45 37918.00 6437936.67 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 114 792.43 0.08 TR2NSB 114 211.30 0.02 SIGMA1 70773 4.43 0.00 CNTRCT 2322 2.45 0.00 SBDIAG 3 2832.88 0.29 PCG 3 435.28 0.04 RESDIA 31 132.31 0.01 SIGMA 34 4722.24 0.48 DIADNS 156 230.92 0.02 TRDNS2O 3 125.34 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 9758.94 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Mon Feb 3 18:53:40 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Mon Feb 3 18:53:41 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fer/C2V/72+/molcas Retour dans le repertoire de depart Debut de creation de variables Project=72- Taches=automolcas CurrDir=/home/yannick/calculs/C2V/72/72- WorkDir=/work1/yannick/Fer/C2V/72-/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fer/C2V/72-/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 72-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fer/C2V/72-/molcas/72-.returncode --- Start Module: automolcas at Mon Feb 3 15:51:38 CET 2003 Input File: /home/yannick/calculs/C2V/72/72-/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 72-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fer/C2V/72-/molcas/72-.OneInt Making symbolic link RELAX /work1/yannick/Fer/C2V/72-/molcas/72-.Relax Making symbolic link ONEREL /work1/yannick/Fer/C2V/72-/molcas/72-.OneRel Making symbolic link COMREL /work1/yannick/Fer/C2V/72-/molcas/72-.ComRel Making symbolic link BASINT /work1/yannick/Fer/C2V/72-/molcas/72-.BasInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/72-/molcas/72-.ComFile Making symbolic link SYMINFO /work1/yannick/Fer/C2V/72-/molcas/72-.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fer/C2V/72-/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fer/C2V/72-/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fer/C2V/72-/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fer/C2V/72-/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fer/C2V/72-/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fer/C2V/72-/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fer/C2V/72-/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fer/C2V/72-/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fer/C2V/72-/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fer/C2V/72-/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fer/C2V/72-/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fer/C2V/72-/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fer/C2V/72-/molcas/72-.molcas_info Making symbolic link returncode /work1/yannick/Fer/C2V/72-/molcas/72-.returncode --- Start Module: seward at Mon Feb 3 15:51:38 CET 2003 Input File: yannick.temp_interpret.20916 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 15:51:38 SEWARD has 33554432 double precision words available. The SQUARE option is obsolete and is ignored! Basis Set 1 Label: Fe.ECP.Dolg..6s5p3d1f.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg..2s3p.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Reflection in the xy-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for C2v E s(xz) s(xy) C2(x) a1 1 1 1 1 x b1 1 -1 1 -1 y, xy, Rz b2 1 1 -1 -1 z, xz, Ry a2 1 -1 -1 1 yz, Rx, I Basis set label:FE.ECP.DOLG..6S5P3D1F.. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE 0.0000000000 0.0000000000 2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H2 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG..2S3P.. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N1 1.6880922256 2.9237840495 4.7999040110 N2 -3.3761844512 0.0000000000 4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H2 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H2 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N1 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N1 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N1 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 12 N1 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 13 N2 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 14 N2 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H2 5.444795 5.444795 8.487148 0.000000 5 H2 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N1 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N1 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N1 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 12 N1 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 13 N2 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 14 N2 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 5.152149 0.000000 9 N1 7.960609 5.765740 0.000000 10 N1 5.765740 7.960609 5.847568 0.000000 11 N1 7.960609 5.765740 9.599808 11.240568 0.000000 12 N1 5.765740 7.960609 11.240568 9.599808 5.847568 0.000000 13 N2 5.765651 5.765651 5.847684 5.847684 11.240628 11.240628 14 N2 5.765651 5.765651 11.240628 11.240628 5.847684 5.847684 13 N2 14 N2 13 N2 0.000000 14 N2 9.599808 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H2 2.881262 2.881262 4.491206 0.000000 5 H2 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N1 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N1 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N1 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 12 N1 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 13 N2 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 14 N2 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 2.726400 0.000000 9 N1 4.212573 3.051098 0.000000 10 N1 3.051098 4.212573 3.094400 0.000000 11 N1 4.212573 3.051098 5.080000 5.948253 0.000000 12 N1 3.051098 4.212573 5.948253 5.080000 3.094400 0.000000 13 N2 3.051051 3.051051 3.094461 3.094461 5.948285 5.948285 14 N2 3.051051 3.051051 5.948285 5.948285 3.094461 3.094461 13 N2 14 N2 13 N2 0.000000 14 N2 5.080000 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG..6S5P3D1F.. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 23 0.544717800E+01 0.156285 0.000000 24 0.824547000E+00 0.904691 0.000000 25 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG..2S3P.. Type s No. Exponent Contraction Coefficients 29 0.471055180E+02 -0.014408 0.000000 30 0.591134600E+01 0.129568 0.000000 31 0.976483000E+00 -0.563118 0.000000 32 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 33 0.166922190E+02 0.044856 0.000000 0.000000 34 0.390070200E+01 0.222613 0.000000 0.000000 35 0.107825300E+01 0.500188 0.000000 0.000000 36 0.284189000E+00 0.000000 1.000000 0.000000 37 0.702000000E-01 0.000000 0.000000 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 47 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 48 0.137602130E+01 1.000000 0.000000 49 0.134635500E+00 0.000000 1.000000 Number of primitives 240 Number of basis functions 167 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a1 Basis function(s) of irrep: x Basis Label Type Center Phase 1 FE 1s 1 1 2 1 2 FE 1s 1 1 2 1 3 FE 1s 1 1 2 1 4 FE 1s 1 1 2 1 5 FE 1s 1 1 2 1 6 FE 1s 1 1 2 1 7 FE 2px 1 1 2 1 8 FE 2px 1 1 2 1 9 FE 2px 1 1 2 1 10 FE 2px 1 1 2 1 11 FE 2px 1 1 2 1 12 FE 2pz 1 1 2 -1 13 FE 2pz 1 1 2 -1 14 FE 2pz 1 1 2 -1 15 FE 2pz 1 1 2 -1 16 FE 2pz 1 1 2 -1 17 FE 3d0 1 1 2 1 18 FE 3d0 1 1 2 1 19 FE 3d0 1 1 2 1 20 FE 3d1+ 1 1 2 -1 21 FE 3d1+ 1 1 2 -1 22 FE 3d1+ 1 1 2 -1 23 FE 3d2+ 1 1 2 1 24 FE 3d2+ 1 1 2 1 25 FE 3d2+ 1 1 2 1 26 FE 4f0 1 1 2 -1 27 FE 4f1+ 1 1 2 1 28 FE 4f2+ 1 1 2 -1 29 FE 4f3+ 1 1 2 1 30 H1 1s 3 1 31 H1 1s 3 1 32 H2 1s 4 1 5 1 33 H2 1s 4 1 5 1 34 O1 1s 6 1 35 O1 1s 6 1 36 O1 2px 6 1 37 O1 2px 6 1 38 O1 2px 6 1 39 O23 1s 7 1 8 1 40 O23 1s 7 1 8 1 41 O23 2px 7 1 8 1 42 O23 2px 7 1 8 1 43 O23 2px 7 1 8 1 44 O23 2py 7 1 8 -1 45 O23 2py 7 1 8 -1 46 O23 2py 7 1 8 -1 47 N1 1s 9 1 10 1 11 1 12 1 48 N1 2px 9 1 10 1 11 1 12 1 49 N1 2px 9 1 10 1 11 1 12 1 50 N1 2py 9 1 10 -1 11 1 12 -1 51 N1 2py 9 1 10 -1 11 1 12 -1 52 N1 2pz 9 1 10 1 11 -1 12 -1 53 N1 2pz 9 1 10 1 11 -1 12 -1 54 N2 1s 13 1 14 1 55 N2 2px 13 1 14 1 56 N2 2px 13 1 14 1 57 N2 2pz 13 1 14 -1 58 N2 2pz 13 1 14 -1 Irreducible representation : b1 Basis function(s) of irrep: y, xy, Rz Basis Label Type Center Phase 59 FE 2py 1 1 2 1 60 FE 2py 1 1 2 1 61 FE 2py 1 1 2 1 62 FE 2py 1 1 2 1 63 FE 2py 1 1 2 1 64 FE 3d2- 1 1 2 1 65 FE 3d2- 1 1 2 1 66 FE 3d2- 1 1 2 1 67 FE 3d1- 1 1 2 -1 68 FE 3d1- 1 1 2 -1 69 FE 3d1- 1 1 2 -1 70 FE 4f3- 1 1 2 1 71 FE 4f2- 1 1 2 -1 72 FE 4f1- 1 1 2 1 73 H2 1s 4 1 5 -1 74 H2 1s 4 1 5 -1 75 O1 2py 6 1 76 O1 2py 6 1 77 O1 2py 6 1 78 O23 1s 7 1 8 -1 79 O23 1s 7 1 8 -1 80 O23 2px 7 1 8 -1 81 O23 2px 7 1 8 -1 82 O23 2px 7 1 8 -1 83 O23 2py 7 1 8 1 84 O23 2py 7 1 8 1 85 O23 2py 7 1 8 1 86 N1 1s 9 1 10 -1 11 1 12 -1 87 N1 2px 9 1 10 -1 11 1 12 -1 88 N1 2px 9 1 10 -1 11 1 12 -1 89 N1 2py 9 1 10 1 11 1 12 1 90 N1 2py 9 1 10 1 11 1 12 1 91 N1 2pz 9 1 10 -1 11 -1 12 1 92 N1 2pz 9 1 10 -1 11 -1 12 1 93 N2 2py 13 1 14 1 94 N2 2py 13 1 14 1 Irreducible representation : b2 Basis function(s) of irrep: z, xz, Ry Basis Label Type Center Phase 95 FE 1s 1 1 2 -1 96 FE 1s 1 1 2 -1 97 FE 1s 1 1 2 -1 98 FE 1s 1 1 2 -1 99 FE 1s 1 1 2 -1 100 FE 1s 1 1 2 -1 101 FE 2px 1 1 2 -1 102 FE 2px 1 1 2 -1 103 FE 2px 1 1 2 -1 104 FE 2px 1 1 2 -1 105 FE 2px 1 1 2 -1 106 FE 2pz 1 1 2 1 107 FE 2pz 1 1 2 1 108 FE 2pz 1 1 2 1 109 FE 2pz 1 1 2 1 110 FE 2pz 1 1 2 1 111 FE 3d0 1 1 2 -1 112 FE 3d0 1 1 2 -1 113 FE 3d0 1 1 2 -1 114 FE 3d1+ 1 1 2 1 115 FE 3d1+ 1 1 2 1 116 FE 3d1+ 1 1 2 1 117 FE 3d2+ 1 1 2 -1 118 FE 3d2+ 1 1 2 -1 119 FE 3d2+ 1 1 2 -1 120 FE 4f0 1 1 2 1 121 FE 4f1+ 1 1 2 -1 122 FE 4f2+ 1 1 2 1 123 FE 4f3+ 1 1 2 -1 124 O1 2pz 6 1 125 O1 2pz 6 1 126 O1 2pz 6 1 127 O23 2pz 7 1 8 1 128 O23 2pz 7 1 8 1 129 O23 2pz 7 1 8 1 130 N1 1s 9 1 10 1 11 -1 12 -1 131 N1 2px 9 1 10 1 11 -1 12 -1 132 N1 2px 9 1 10 1 11 -1 12 -1 133 N1 2py 9 1 10 -1 11 -1 12 1 134 N1 2py 9 1 10 -1 11 -1 12 1 135 N1 2pz 9 1 10 1 11 1 12 1 136 N1 2pz 9 1 10 1 11 1 12 1 137 N2 1s 13 1 14 -1 138 N2 2px 13 1 14 -1 139 N2 2px 13 1 14 -1 140 N2 2pz 13 1 14 1 141 N2 2pz 13 1 14 1 Irreducible representation : a2 Basis function(s) of irrep: yz, Rx, I Basis Label Type Center Phase 142 FE 2py 1 1 2 -1 143 FE 2py 1 1 2 -1 144 FE 2py 1 1 2 -1 145 FE 2py 1 1 2 -1 146 FE 2py 1 1 2 -1 147 FE 3d2- 1 1 2 -1 148 FE 3d2- 1 1 2 -1 149 FE 3d2- 1 1 2 -1 150 FE 3d1- 1 1 2 1 151 FE 3d1- 1 1 2 1 152 FE 3d1- 1 1 2 1 153 FE 4f3- 1 1 2 -1 154 FE 4f2- 1 1 2 1 155 FE 4f1- 1 1 2 -1 156 O23 2pz 7 1 8 -1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 N1 1s 9 1 10 -1 11 -1 12 1 160 N1 2px 9 1 10 -1 11 -1 12 1 161 N1 2px 9 1 10 -1 11 -1 12 1 162 N1 2py 9 1 10 1 11 -1 12 -1 163 N1 2py 9 1 10 1 11 -1 12 -1 164 N1 2pz 9 1 10 -1 11 1 12 -1 165 N1 2pz 9 1 10 -1 11 1 12 -1 166 N2 2py 13 1 14 -1 167 N2 2py 13 1 14 -1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 116736 Words(Real*8) in the first phase (= 19 bins). SEWARD will use a sorting area of 7431076 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 36769435 Number of nonzero integrals = 37777606 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 51.30 0.04 ONEEL_ 11 60.93 0.05 M1INT 159 0.09 0.00 DRV2EL 1 925.02 0.73 SORT2 1 231.14 0.18 - - - - - - - - - - - - - - - - - - - - - - - - Total 1272.29 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 630.44 30.00 444.94 42.00 1554.44 3 COMFILE 2842.51 56.00 2.95 52.00 2892.95 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 446736.84 4619.00 1182464.00 60103.00 1626371.38 50 TEMP01 111680.00 1745.00 111680.00 57225.00 222640.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 6480.00 1295333.91 117424.00 1853459.63 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 925.01 k2 2.26 Seward 1272.29 Communication 0.00 Elapsed times: 1 k4 1506.45 k2 2.43 Seward 3814.92 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 5565. AO_ShlQ 26846. AO_ShlQ_Proc 24849. AO_ShlQ_Skip 1997. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 14028 83465192 DAB_EGP REAL 48 14028 83479228 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Mon Feb 3 15:58:00 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 72-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/72-/molcas/72-.OneInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/72-/molcas/72-.ComFile Making symbolic link RELAX /work1/yannick/Fer/C2V/72-/molcas/72-.Relax Making symbolic link EXTRACT /work1/yannick/Fer/C2V/72-/molcas/72-.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fer/C2V/72-/molcas/72-.JobIph Making symbolic link VBWFN /work1/yannick/Fer/C2V/72-/molcas/72-.VbWfn Making symbolic link TRAINT /work1/yannick/Fer/C2V/72-/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fer/C2V/72-/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fer/C2V/72-/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fer/C2V/72-/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fer/C2V/72-/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fer/C2V/72-/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fer/C2V/72-/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fer/C2V/72-/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fer/C2V/72-/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fer/C2V/72-/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fer/C2V/72-/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/72-/molcas/72-.molcas_info Making symbolic link MOLDEN /work1/yannick/Fer/C2V/72-/molcas/72-.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fer/C2V/72-/molcas/72-.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fer/C2V/72-/molcas/72-.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fer/C2V/72-/molcas/72-.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fer/C2V/72-/molcas/72-.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fer/C2V/72-/molcas/72-.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fer/C2V/72-/molcas/72-.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fer/C2V/72-/molcas/72-.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fer/C2V/72-/molcas/72-.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fer/C2V/72-/molcas/72-.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fer/C2V/72-/molcas/72-.GV.off Making symbolic link GV1.off /work1/yannick/Fer/C2V/72-/molcas/72-.GV1.off Existing file returncode --- Start Module: rasscf at Mon Feb 3 15:58:01 CET 2003 Input File: yannick.temp_interpret.24857 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 15:58:01 grabit: MOLCASDISK is 1024 MBytes Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 15:51:54 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 3.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 108 Number of determinants 111 Number of root(s) required 3 Root chosen for geometry opt. 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 7 0 -303.51089409 0.00E+00 13 35 1 0.46E-01 0.18E-01 0.83 0.00 SX NO 2.24 2 12 7 0 -303.51529700 -0.44E-02 11 34 1 -0.21E-01 0.12E-01 0.85 1.69 LS YES 1.20 3 3 7 0 -303.51625744 -0.96E-03 11 34 1 -0.18E-01 -0.12E-01 0.85 1.05 QN YES 1.23 4 6 7 0 -303.51710488 -0.85E-03 3 51 1 0.81E-02 -0.12E-01 0.84 1.30 QN YES 1.16 5 6 6 0 -303.51775414 -0.65E-03 12 36 1 -0.32E-01 -0.21E-01 0.83 1.77 QN NO 1.19 6 5 5 0 -303.52030640 -0.26E-02 1 24 4 -0.22E-01 -0.21E-01 0.83 1.66 QN YES 1.15 7 3 5 0 -303.52124248 -0.94E-03 1 24 4 0.14E-01 0.88E-02 0.83 0.67 QN YES 1.17 8 3 5 0 -303.52161953 -0.38E-03 12 36 1 0.20E-02 0.79E-03 0.83 1.04 QN YES 1.13 9 1 4 0 -303.52163453 -0.15E-04 1 24 4 -0.76E-03 0.69E-03 0.83 1.88 LS YES 1.02 10 3 4 0 -303.52163857 -0.40E-05 1 24 4 -0.85E-03 0.41E-03 0.83 0.97 QN YES 0.97 11 3 4 0 -303.52163998 -0.14E-05 12 36 1 -0.15E-03 0.19E-03 0.83 1.38 QN YES 0.97 12 1 4 0 -303.52164026 -0.28E-06 1 24 4 0.11E-03 -0.40E-04 0.83 1.26 QN YES 0.97 13 5 4 0 -303.52164031 -0.50E-07 1 24 4 0.61E-04 -0.24E-04 0.83 1.32 QN YES 1.02 14 1 3 0 -303.52164032 -0.12E-07 1 8 3 0.10E-04 0.83E-05 0.83 1.29 QN YES 1.04 15 3 3 0 -303.52164032 -0.23E-08 1 24 4 -0.83E-05 0.53E-05 0.83 1.36 QN YES 1.17 Convergence after 15 iterations 16 1 3 0 -303.52164032 -0.52E-09 1 24 4 -0.60E-05 0.53E-05 0.83 1.36 QN YES 1.16 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.561464 conf/sym 111 22 333 44 Coeff Weight 3 22u uu 0uu uu -0.35467 0.12579 5 2u2 uu u0u uu -0.33968 0.11538 13 2uu 2u uuu u0 -0.34546 0.11934 20 2uu u2 uuu 0u 0.33584 0.11279 29 2u0 uu u2u uu -0.35119 0.12333 34 20u uu 2uu uu -0.32998 0.10889 39 udu uu uu2 uu 0.17912 0.03208 45 uud uu uu2 uu -0.09090 0.00826 54 uuu du uu2 uu 0.07295 0.00532 61 2uu u0 uuu 2u 0.35727 0.12764 68 2uu 0u uuu u2 -0.33659 0.11329 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.517924 conf/sym 111 22 333 44 Coeff Weight 1 22u uu uu0 uu -0.21659 0.04691 4 2u2 uu uu0 uu -0.36563 0.13369 8 u22 uu u0u uu 0.16199 0.02624 9 u22 uu 0uu uu -0.29112 0.08475 15 u2u 2u uuu u0 0.17394 0.03025 17 uu2 2u uuu u0 0.28264 0.07989 22 u2u u2 uuu 0u -0.16393 0.02687 24 uu2 u2 uuu 0u -0.26863 0.07216 32 u20 uu u2u uu 0.17255 0.02978 37 udu uu 2uu uu 0.13011 0.01693 42 02u uu uu2 uu -0.14994 0.02248 43 uud uu 2uu uu 0.05344 0.00286 44 uud uu u2u uu 0.25831 0.06672 46 u02 uu 2uu uu 0.26589 0.07070 51 0u2 uu uu2 uu -0.23994 0.05757 53 uuu du u2u uu 0.06747 0.00455 63 u2u u0 uuu 2u -0.17492 0.03060 65 uu2 u0 uuu 2u -0.28662 0.08215 70 u2u 0u uuu u2 0.16813 0.02827 72 uu2 0u uuu u2 0.27351 0.07481 printout of CI-coefficients larger than 0.05 for root 3 energy= -303.485532 conf/sym 111 22 333 44 Coeff Weight 1 22u uu uu0 uu -0.36383 0.13237 4 2u2 uu uu0 uu 0.22515 0.05069 8 u22 uu u0u uu 0.27780 0.07717 9 u22 uu 0uu uu 0.17129 0.02934 15 u2u 2u uuu u0 0.28640 0.08203 17 uu2 2u uuu u0 -0.16817 0.02828 22 u2u u2 uuu 0u -0.27203 0.07400 24 uu2 u2 uuu 0u 0.16044 0.02574 32 u20 uu u2u uu 0.28432 0.08084 37 udu uu 2uu uu 0.21797 0.04751 42 02u uu uu2 uu -0.24662 0.06082 43 uud uu 2uu uu 0.08103 0.00657 44 uud uu u2u uu -0.15771 0.02487 46 u02 uu 2uu uu -0.16152 0.02609 51 0u2 uu uu2 uu 0.14114 0.01992 52 uuu du 2uu uu -0.06492 0.00421 63 u2u u0 uuu 2u -0.29016 0.08419 65 uu2 u0 uuu 2u 0.17109 0.02927 70 u2u 0u uuu u2 0.27841 0.07751 72 uu2 0u uuu u2 -0.16387 0.02685 Natural orbitals and occupation numbers for root 1 sym 1: 1.946936 1.016926 0.992068 sym 2: 1.006041 0.985150 sym 3: 0.983074 1.007944 1.053045 sym 4: 1.014867 0.993950 Natural orbitals and occupation numbers for root 2 sym 1: 1.101690 1.010606 1.896397 sym 2: 1.006959 0.986365 sym 3: 0.988369 1.102896 0.900020 sym 4: 1.013837 0.992861 Natural orbitals and occupation numbers for root 3 sym 1: 1.104168 1.904178 0.999377 sym 2: 1.005892 0.986338 sym 3: 1.093336 0.999940 0.898959 sym 4: 1.013804 0.994008 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 3.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 108 Number of determinants 111 Number of root(s) required 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 Root passed to geometry opt. 3 Final optimization conditions: ------------------------------ Average CI energy -303.52164032 RASSCF energy for state 3 -303.48553229 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.347E-04 Max non-diagonal density matrix element 0.531E-05 Maximum BLB matrix element -0.599E-05 (orbital pair 1, 24 in symmetry 4) Norm of electronic gradient 0.143E+00 Final state energy(ies): ------------------------ root number 1 E = -303.56146435 a.u. root number 2 E = -303.51792432 a.u. root number 3 E = -303.48553229 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6834 -3.1217 -3.1131 -1.5531 -1.5355 -0.9697 -0.9097 -0.8251 -0.7975 -0.7485 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE 1s 0.6130 -0.0009 0.0000 -0.0396 0.0002 -0.0814 -0.0002 -0.0534 0.0006 -0.0002 2 FE 1s 1.0869 -0.0023 -0.0001 -0.0824 0.0004 -0.1751 -0.0005 -0.0965 0.0010 -0.0004 3 FE 1s 0.7212 0.0006 0.0001 -0.0664 0.0002 -0.1424 -0.0003 -0.1655 0.0017 -0.0006 4 FE 1s 0.0238 0.0031 0.0002 0.1729 -0.0012 0.2429 0.0017 0.0391 -0.0006 -0.0009 5 FE 1s -0.0081 -0.0026 -0.0002 -0.0137 0.0004 -0.0568 -0.0007 0.0252 -0.0001 0.0008 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0000 0.0119 0.0000 0.0473 -0.0005 0.0001 7 FE 2px 0.0000 -0.0005 0.1579 0.0000 -0.0090 0.0000 0.0128 -0.0002 -0.0117 0.0046 8 FE 2px 0.0001 -0.0034 1.0474 -0.0001 -0.0633 0.0001 0.0916 -0.0013 -0.0834 0.0331 9 FE 2px 0.0000 -0.0017 0.5510 -0.0001 -0.0197 -0.0002 0.0310 -0.0008 -0.0657 0.0497 10 FE 2px 0.0001 -0.0003 0.0052 0.0002 0.0469 0.0005 -0.0734 0.0014 0.1080 -0.0608 11 FE 2px 0.0001 0.0000 0.0003 0.0000 -0.0028 0.0002 -0.0031 0.0033 0.2208 -0.2144 12 FE 2pz -0.0001 -0.1572 -0.0005 0.0099 0.0000 0.0152 0.0000 -0.0168 0.0002 0.0000 13 FE 2pz -0.0004 -1.0425 -0.0033 0.0693 -0.0003 0.1082 0.0002 -0.1198 0.0013 -0.0001 14 FE 2pz 0.0007 -0.5537 -0.0019 0.0274 0.0000 0.0307 -0.0002 -0.1047 0.0013 -0.0002 15 FE 2pz -0.0010 -0.0056 0.0003 -0.0648 0.0001 -0.0423 0.0000 0.2932 -0.0037 0.0002 16 FE 2pz 0.0010 0.0026 0.0001 0.0105 -0.0002 0.0434 0.0005 0.1800 -0.0024 0.0002 17 FE 3d0 0.0019 0.0018 0.0000 0.0033 0.0002 0.0457 -0.0007 -0.0081 -0.0018 -0.0003 18 FE 3d0 0.0017 0.0047 0.0000 0.0054 0.0001 0.0330 -0.0002 0.0131 -0.0010 0.0000 19 FE 3d0 0.0002 -0.0080 -0.0005 0.0110 0.0001 0.0000 0.0001 0.0269 0.0001 0.0007 20 FE 3d1+ 0.0000 0.0000 0.0016 0.0000 -0.0334 0.0003 0.1265 0.0005 0.0523 -0.0823 21 FE 3d1+ -0.0001 0.0001 0.0010 0.0000 -0.0303 0.0001 0.0628 0.0010 0.0648 -0.0890 22 FE 3d1+ 0.0001 0.0001 0.0016 -0.0002 0.0008 -0.0004 0.0294 0.0019 0.1445 -0.1440 23 FE 3d2+ 0.0001 0.0001 -0.0011 0.0000 0.0222 0.0004 -0.0482 -0.0010 -0.0963 -0.0357 24 FE 3d2+ 0.0007 -0.0001 -0.0006 -0.0004 0.0177 -0.0008 -0.0196 -0.0017 -0.0846 -0.0104 25 FE 3d2+ -0.0002 0.0000 0.0014 0.0000 0.0077 -0.0001 -0.0485 -0.0026 -0.1717 0.1488 26 FE 4f0 -0.0003 -0.0010 0.0000 0.0010 -0.0001 -0.0001 0.0001 -0.0009 0.0010 -0.0007 27 FE 4f1+ 0.0000 -0.0001 0.0011 0.0000 0.0010 -0.0001 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 0.0000 -0.0017 0.0002 0.0023 0.0009 0.0011 0.0038 29 FE 4f3+ -0.0001 0.0004 0.0004 0.0013 0.0000 0.0007 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0002 0.0005 -0.0001 0.0662 0.0989 -0.1276 0.1909 0.0249 0.0088 0.0420 31 H1 1s -0.0005 0.0008 -0.0005 0.0001 0.0119 -0.0492 0.0820 0.0501 0.0912 -0.0526 32 H2 1s 0.0004 0.0009 0.0002 0.1319 -0.0996 -0.2547 -0.1908 0.0503 -0.0095 -0.0416 33 H2 1s -0.0011 0.0013 0.0006 0.0004 -0.0119 -0.0975 -0.0817 0.0964 -0.0926 0.0536 34 O1 1s -0.0005 -0.0029 -0.0037 -0.2522 -0.3607 -0.0068 0.0555 0.0267 0.0277 0.0102 35 O1 1s -0.0002 0.0040 0.0062 0.2897 0.4238 0.0189 -0.0985 -0.0298 0.0111 -0.1018 36 O1 2px -0.0005 -0.0031 -0.0037 0.0135 0.0314 -0.2654 0.3973 0.0611 0.0290 0.0758 37 O1 2px -0.0002 -0.0039 -0.0024 0.0054 0.0047 -0.2131 0.3302 0.0250 -0.0084 0.0906 38 O1 2px 0.0017 -0.0003 -0.0002 0.0229 0.0128 -0.0153 0.0618 -0.0280 -0.1058 0.1028 39 O23 1s -0.0012 -0.0062 0.0039 -0.5009 0.3622 -0.0130 -0.0550 0.0525 -0.0282 -0.0095 40 O23 1s -0.0001 0.0076 -0.0055 0.5764 -0.4264 0.0378 0.0984 -0.0616 -0.0112 0.1004 41 O23 2px 0.0007 0.0033 -0.0009 -0.0131 0.0212 0.2652 0.0958 -0.0579 0.4379 0.5961 42 O23 2px 0.0004 0.0037 0.0017 -0.0050 0.0038 0.2136 0.0864 -0.0239 0.3283 0.5277 43 O23 2px -0.0018 0.0004 0.0001 -0.0229 0.0080 0.0148 0.0104 0.0230 -0.1969 0.3321 44 O23 2py 0.0009 0.0055 -0.0038 -0.0231 0.0240 0.4589 0.4033 -0.1082 -0.2175 -0.2576 45 O23 2py 0.0004 0.0064 -0.0032 -0.0091 0.0029 0.3694 0.3322 -0.0470 -0.1988 -0.2001 46 O23 2py -0.0028 0.0005 -0.0004 -0.0394 0.0107 0.0263 0.0645 0.0459 -0.0090 -0.0724 47 N1 1s 0.0020 -0.0023 0.0016 0.0040 -0.0009 0.0258 0.0072 0.1533 0.0839 -0.0722 48 N1 2px 0.0001 0.0017 -0.0009 -0.0061 0.0016 -0.0584 -0.0176 -0.3671 -0.2072 0.1727 49 N1 2px -0.0009 0.0011 -0.0034 -0.0037 -0.0139 -0.0421 -0.0052 -0.3045 -0.3377 0.2933 50 N1 2py 0.0001 0.0030 -0.0019 -0.0105 0.0006 -0.1011 -0.0294 -0.6356 -0.3705 0.3180 51 N1 2py -0.0016 0.0018 -0.0013 -0.0066 0.0044 -0.0731 -0.0379 -0.5241 -0.3912 0.3206 52 N1 2pz 0.0002 0.0023 -0.0015 -0.0094 0.0005 -0.0833 -0.0229 -0.5081 -0.3091 0.2547 53 N1 2pz -0.0020 0.0065 -0.0016 -0.0057 -0.0004 -0.0808 -0.0279 -0.6294 -0.3265 0.2944 54 N2 1s 0.0010 -0.0011 -0.0016 0.0020 0.0009 0.0128 -0.0070 0.0749 -0.0866 0.0728 55 N2 2px -0.0002 -0.0017 -0.0020 0.0060 0.0012 0.0580 -0.0333 0.3581 -0.4373 0.3646 56 N2 2px 0.0007 -0.0010 -0.0027 0.0038 -0.0031 0.0419 -0.0349 0.2928 -0.5187 0.4269 57 N2 2pz 0.0002 0.0011 0.0015 -0.0047 -0.0005 -0.0413 0.0222 -0.2475 0.3178 -0.2566 58 N2 2pz -0.0009 0.0033 0.0019 -0.0029 0.0003 -0.0404 0.0270 -0.3078 0.3373 -0.2972 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1869 -0.1546 -0.1424 -0.0892 -0.0702 -0.0407 -0.0113 Occ. No. 1.3842 1.3145 1.2920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0027 0.0005 0.0000 -0.0352 0.0000 0.0162 -0.0540 0.0002 0.0001 0.0033 2 FE 1s -0.0048 0.0012 0.0000 -0.0831 0.0000 0.0275 -0.1233 0.0004 0.0001 0.0079 3 FE 1s -0.0074 0.0004 0.0000 -0.0578 0.0000 0.0663 -0.1114 0.0007 0.0004 0.0045 4 FE 1s 0.0637 -0.0038 0.0013 0.5356 0.0041 -0.1267 1.0468 -0.0051 -0.0070 -1.2161 5 FE 1s -0.0114 0.0010 -0.0005 0.0521 0.0021 0.8031 2.6080 -0.0037 0.0056 -0.2630 6 FE 1s -0.0032 0.0000 0.0000 0.9419 -0.0015 -0.4400 -1.7742 0.0026 -0.0006 0.3747 7 FE 2px 0.0000 -0.0010 0.0024 0.0000 0.0055 0.0000 0.0000 0.0048 0.0017 0.0003 8 FE 2px -0.0002 -0.0072 0.0172 -0.0001 0.0402 -0.0001 -0.0001 0.0349 0.0124 0.0018 9 FE 2px 0.0002 0.0109 -0.0049 0.0000 -0.0187 0.0001 0.0000 0.0270 0.0143 0.0008 10 FE 2px -0.0003 -0.0198 -0.0095 -0.0007 0.5458 -0.0013 -0.0015 -1.0358 0.1427 -0.0157 11 FE 2px -0.0008 -0.0600 0.0480 0.0028 -1.9014 0.0067 0.0032 1.4285 -0.7617 0.0467 12 FE 2pz 0.0020 0.0000 0.0000 0.0003 0.0000 -0.0053 0.0033 0.0000 0.0000 -0.0101 13 FE 2pz 0.0144 -0.0003 0.0000 0.0022 -0.0001 -0.0389 0.0238 -0.0002 -0.0001 -0.0737 14 FE 2pz 0.0039 -0.0002 0.0001 0.0466 0.0001 0.0205 0.0712 -0.0002 0.0000 -0.0277 15 FE 2pz -0.0336 0.0010 -0.0003 -0.4304 -0.0026 -0.4564 -0.7088 0.0026 0.0007 1.0981 16 FE 2pz 0.0148 -0.0004 -0.0001 0.4385 0.0095 2.3228 0.5323 0.0023 0.0054 -3.0754 17 FE 3d0 1.1947 -0.0261 -0.0025 -0.0223 -0.0002 -0.0300 -0.0315 0.0003 0.0007 -0.1162 18 FE 3d0 0.4024 -0.0076 -0.0004 -0.0183 -0.0001 -0.0061 -0.0318 0.0000 0.0002 -0.1337 19 FE 3d0 0.0388 -0.0004 0.0002 0.0922 -0.0019 -0.3654 0.3569 -0.0027 -0.0048 1.4511 20 FE 3d1+ 0.0087 0.4965 -1.1436 0.0001 0.0093 -0.0001 0.0001 -0.0456 0.0959 0.0011 21 FE 3d1+ 0.0025 0.1458 -0.3527 0.0001 -0.0332 0.0001 0.0002 0.0440 0.0300 0.0009 22 FE 3d1+ -0.0015 -0.0777 0.0632 -0.0004 0.2573 -0.0010 -0.0001 0.1903 -0.1077 -0.0133 23 FE 3d2+ -0.0251 -1.1511 -0.4700 0.0002 0.0267 -0.0001 0.0004 0.0643 0.0476 0.0014 24 FE 3d2+ -0.0086 -0.3516 -0.1497 -0.0003 0.0178 0.0003 -0.0006 -0.0339 0.0519 0.0018 25 FE 3d2+ 0.0015 0.1002 -0.0782 0.0004 -0.0865 -0.0011 0.0015 0.9289 -0.4081 -0.0181 26 FE 4f0 -0.0025 0.0000 0.0002 -0.0008 0.0001 0.0007 -0.0015 0.0006 0.0005 0.0040 27 FE 4f1+ 0.0000 0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ -0.0001 -0.0009 0.0002 0.0001 -0.0001 -0.0002 -0.0001 -0.0011 -0.0027 -0.0007 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0204 -0.0247 0.0274 0.0149 -0.0042 -0.0221 0.0419 -0.0376 0.0454 -0.0038 31 H1 1s 0.0057 -0.0486 0.0421 -0.0611 -0.0763 0.0301 -0.1779 0.3692 -0.2492 -0.1170 32 H2 1s 0.0418 0.0234 -0.0276 0.0299 0.0040 -0.0443 0.0840 0.0367 -0.0460 -0.0087 33 H2 1s 0.0138 0.0485 -0.0423 -0.1237 0.0757 0.0604 -0.3578 -0.3681 0.2487 -0.2442 34 O1 1s 0.0054 -0.0523 0.0359 0.0399 -0.0383 -0.0394 0.0600 -0.0492 0.0334 -0.0295 35 O1 1s -0.0290 0.0902 -0.0539 -0.1268 0.2058 0.1237 -0.2254 0.0413 -0.0291 0.0534 36 O1 2px 0.0274 -0.0592 0.0525 -0.0260 0.0619 0.0221 -0.0297 0.1069 -0.1050 -0.0223 37 O1 2px 0.0378 -0.0703 0.0594 0.0038 0.1209 0.0501 0.0116 0.0701 -0.1461 -0.0013 38 O1 2px 0.0182 -0.0004 0.0012 0.2474 0.4343 -0.1007 0.7232 -1.8634 1.3692 -0.0774 39 O23 1s 0.0137 0.0519 -0.0359 0.0798 0.0380 -0.0794 0.1201 0.0484 -0.0334 -0.0563 40 O23 1s -0.0632 -0.0879 0.0537 -0.2531 -0.2046 0.2495 -0.4507 -0.0382 0.0296 0.1008 41 O23 2px -0.0296 -0.0946 -0.0761 0.0255 0.1080 -0.0222 0.0291 -0.0547 -0.1217 0.0242 42 O23 2px -0.0406 -0.0938 -0.0777 -0.0044 0.0729 -0.0503 -0.0124 -0.0937 -0.1798 0.0033 43 O23 2px -0.0177 0.0652 -0.0778 -0.2509 0.7504 0.0973 -0.7274 -0.3723 0.9408 0.0152 44 O23 2py -0.0491 -0.0116 0.1049 0.0452 0.0090 -0.0392 0.0521 0.1540 -0.0520 0.0350 45 O23 2py -0.0679 -0.0237 0.1134 -0.0065 0.0972 -0.0885 -0.0193 0.1344 -0.0671 -0.0055 46 O23 2py -0.0324 -0.0364 0.0458 -0.4339 0.0652 0.1771 -1.2633 -1.9261 1.0487 0.1224 47 N1 1s -0.0004 -0.0141 0.0129 -0.0610 0.0211 -0.0319 -0.0723 0.0042 0.0117 -0.0271 48 N1 2px -0.0022 0.0370 -0.0462 0.0399 -0.1098 -0.0391 0.0838 -0.1956 -0.2623 -0.0596 49 N1 2px 0.0116 0.0983 -0.0684 -0.0055 -0.0178 -0.2085 0.1374 -0.9576 -0.6245 -0.0252 50 N1 2py -0.0032 0.0829 -0.0562 0.0694 0.0419 -0.0686 0.1463 0.0938 0.2491 -0.0855 51 N1 2py 0.0194 0.1257 -0.1043 -0.0077 0.1754 -0.3625 0.2430 0.4779 0.6206 0.0038 52 N1 2pz 0.0161 0.0621 -0.0551 0.0862 0.0121 0.1625 0.1507 -0.0989 -0.1204 0.4031 53 N1 2pz -0.0150 0.1085 -0.0824 0.0527 0.0869 0.1561 0.1601 -0.3038 -0.3409 1.0315 54 N2 1s 0.0000 0.0142 -0.0130 -0.0305 -0.0214 -0.0159 -0.0361 -0.0041 -0.0121 -0.0143 55 N2 2px 0.0036 0.0903 -0.0722 -0.0401 -0.0184 0.0391 -0.0842 -0.0164 0.0828 0.0443 56 N2 2px -0.0077 0.1589 -0.1251 0.0047 0.1455 0.2072 -0.1392 -0.0647 0.2230 -0.0244 57 N2 2pz 0.0070 -0.0624 0.0553 0.0432 -0.0109 0.0810 0.0758 0.0981 0.1190 0.1982 58 N2 2pz -0.0101 -0.1083 0.0829 0.0264 -0.0853 0.0775 0.0807 0.3028 0.3379 0.5058 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0088 0.0051 0.0533 0.0570 0.1265 0.1479 0.1837 0.2119 0.2193 0.2881 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0002 -0.0068 0.0014 0.1768 0.0003 -0.0117 0.0192 -0.0001 -0.0001 0.0003 2 FE 1s 0.0004 0.0173 0.0028 0.3490 0.0004 -0.0736 0.0302 -0.0006 -0.0002 0.0004 3 FE 1s 0.0012 -0.1437 0.0053 0.6157 0.0014 0.1934 0.0982 0.0011 -0.0002 0.0015 4 FE 1s -0.0474 3.4153 -0.0350 -4.3091 -0.0281 -6.1498 1.4317 0.0031 -0.0101 -0.0176 5 FE 1s 0.0043 -2.0772 0.0277 3.3432 0.0112 1.9782 -0.9284 -0.0065 0.0046 0.0036 6 FE 1s 0.0083 0.1099 -0.0051 -0.6113 0.0002 0.2880 0.2487 0.0032 -0.0001 0.0010 7 FE 2px -0.0098 0.0000 -0.0034 0.0001 -0.0276 0.0001 -0.0001 0.0079 0.0008 0.0172 8 FE 2px -0.0714 -0.0001 -0.0247 0.0007 -0.2024 0.0006 -0.0011 0.0580 0.0059 0.1273 9 FE 2px -0.0254 0.0001 0.0100 0.0001 -0.1550 0.0001 -0.0007 0.0532 0.0534 0.0826 10 FE 2px 0.5718 -0.0014 0.0483 -0.0054 2.4464 -0.0051 0.0102 -0.8181 -1.1321 0.1115 11 FE 2px -2.0831 -0.0050 -1.4660 0.0152 0.0371 0.0029 0.0017 0.0484 0.8290 -1.5167 12 FE 2pz -0.0003 0.0146 0.0001 0.0052 0.0001 0.0295 0.0019 0.0001 0.0001 0.0000 13 FE 2pz -0.0020 0.1065 0.0006 0.0377 0.0008 0.2167 0.0144 0.0006 0.0005 0.0003 14 FE 2pz -0.0005 0.0034 0.0004 0.0419 0.0007 0.1489 -0.0319 -0.0003 0.0004 -0.0001 15 FE 2pz 0.0284 -1.1150 -0.0111 -0.9972 -0.0025 -0.5194 -0.8254 -0.0059 -0.0017 0.0024 16 FE 2pz -0.0756 1.3115 0.0089 0.4341 -0.0027 -0.5962 -0.0027 -0.0017 -0.0012 -0.0023 17 FE 3d0 -0.0026 -0.1082 0.0008 0.0537 -0.0006 -0.1065 0.1502 0.0012 -0.0003 0.0001 18 FE 3d0 -0.0033 0.0020 -0.0001 -0.0871 -0.0012 -0.1188 0.2319 0.0035 -0.0009 -0.0006 19 FE 3d0 0.0395 -0.1949 0.0032 1.1272 0.0131 1.2359 -4.3746 -0.0465 0.0099 -0.0008 20 FE 3d1+ -0.0404 0.0001 -0.0172 -0.0003 -0.0712 0.0005 0.0007 -0.0681 0.0899 -0.0879 21 FE 3d1+ -0.0344 -0.0001 -0.0261 -0.0001 0.0965 -0.0002 0.0016 -0.1333 0.0573 -0.0693 22 FE 3d1+ 0.6450 0.0029 0.9385 -0.0073 0.1015 -0.0084 -0.0213 2.0795 0.3226 1.3948 23 FE 3d2+ -0.0491 0.0001 -0.0387 -0.0007 0.0396 0.0001 0.0015 -0.1639 0.0335 0.0783 24 FE 3d2+ -0.0550 0.0001 -0.0678 0.0030 -0.0638 0.0012 0.0010 -0.1591 -0.0587 0.0500 25 FE 3d2+ 0.9004 0.0059 0.9821 -0.0067 0.1926 -0.0044 -0.0320 3.2147 -0.4428 -2.0467 26 FE 4f0 -0.0005 -0.0016 0.0003 0.0036 0.0008 -0.0016 -0.0010 0.0000 0.0001 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0033 -0.0008 -0.0014 0.0000 0.0003 0.0009 0.0056 0.0021 28 FE 4f2+ 0.0022 -0.0005 -0.0012 0.0000 0.0024 -0.0003 -0.0004 -0.0027 -0.0038 -0.0054 29 FE 4f3+ 0.0006 0.0020 0.0000 0.0008 -0.0005 -0.0061 0.0021 -0.0008 0.0002 0.0003 30 H1 1s -0.0091 0.0720 0.0393 -0.0615 0.0147 0.0776 -0.0394 -0.0116 0.1759 -0.0221 31 H1 1s -0.1734 0.2103 0.0658 -0.4543 0.2313 0.8450 -0.1820 0.1433 2.3494 -0.7346 32 H2 1s 0.0081 0.1439 -0.0407 -0.1222 -0.0141 0.1562 -0.0799 0.0112 -0.1755 0.0225 33 H2 1s 0.1634 0.4245 -0.0755 -0.9074 -0.2246 1.7011 -0.3705 -0.1396 -2.3471 0.7453 34 O1 1s 0.0425 0.0209 0.0318 -0.0726 0.0510 0.0717 0.0255 -0.0221 0.0364 -0.0768 35 O1 1s -0.0936 -0.0535 -0.1062 0.2765 -0.5589 -0.6300 -0.0747 0.0739 -0.3415 1.1288 36 O1 2px 0.0144 -0.0838 -0.0714 -0.0657 0.0261 0.0195 0.0240 -0.0569 -0.2227 0.0468 37 O1 2px 0.0508 -0.1809 -0.1673 -0.0129 0.1008 0.0109 -0.0402 -0.2179 -0.7220 0.0112 38 O1 2px 0.7293 0.8510 0.7586 0.4154 -0.3972 -1.3049 -0.3220 -0.5444 -2.0627 2.1161 39 O23 1s -0.0451 0.0413 -0.0333 -0.1442 -0.0509 0.1438 0.0499 0.0237 -0.0361 0.0769 40 O23 1s 0.0981 -0.1065 0.1118 0.5496 0.5545 -1.2618 -0.1423 -0.0816 0.3389 -1.1323 41 O23 2px -0.1281 0.0828 -0.1541 0.0682 -0.0170 -0.0198 -0.0259 0.2110 -0.0997 0.0812 42 O23 2px -0.1984 0.1799 -0.3268 0.0181 0.0596 -0.0103 0.0359 0.5470 -0.2835 0.0579 43 O23 2px 2.4199 -0.8368 3.0006 -0.4483 -1.0951 1.3046 0.3031 1.4193 -1.7250 1.1421 44 O23 2py 0.0917 0.1445 0.0084 0.1142 0.0402 -0.0324 -0.0390 -0.1883 -0.1996 0.0086 45 O23 2py 0.1709 0.3126 -0.0039 0.0242 0.0816 -0.0142 0.0771 -0.5646 -0.6721 -0.0163 46 O23 2py -0.5403 -1.4699 -0.8655 -0.7265 0.1835 2.2644 0.5714 -1.4200 -1.3835 1.7987 47 N1 1s -0.0186 0.1035 -0.0264 0.0758 -0.0624 0.0364 0.0363 0.0085 -0.0062 -0.0729 48 N1 2px 0.3657 -0.0825 -0.1544 -0.1162 -0.1623 -0.0394 -0.0713 -0.1411 0.1051 0.0304 49 N1 2px 1.0222 -0.2373 -0.7966 -0.4069 -0.6226 -0.3410 -0.9689 -1.8834 0.6426 0.9995 50 N1 2py 0.0212 -0.1416 -0.0576 -0.2024 0.1173 -0.0691 -0.1273 0.0990 -0.0748 -0.0987 51 N1 2py 0.3177 -0.4025 0.1481 -0.7137 1.2368 -0.6018 -1.7247 1.3201 -0.3336 -0.0474 52 N1 2pz -0.0829 -0.0189 0.2265 -0.2186 -0.0307 -0.0017 0.2860 -0.0531 -0.1011 -0.1415 53 N1 2pz -0.2665 -0.2001 0.8573 -1.3479 0.4085 -0.6477 2.4229 -0.7159 -0.3394 0.0843 54 N2 1s 0.0173 0.0516 0.0275 0.0373 0.0628 0.0176 0.0184 -0.0082 0.0063 0.0730 55 N2 2px 0.2046 0.0830 -0.1238 0.1178 0.0216 0.0397 0.0732 0.0175 -0.0125 -0.0694 56 N2 2px 0.7849 0.2370 -0.2569 0.4104 0.7613 0.3392 0.9879 0.2313 0.0304 0.4620 57 N2 2pz 0.0970 -0.0081 -0.2302 -0.1064 0.0298 -0.0016 0.1426 0.0573 0.1007 0.1414 58 N2 2pz 0.2997 -0.0950 -0.8744 -0.6608 -0.4190 -0.3240 1.2015 0.7545 0.3322 -0.0834 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.3410 0.6513 0.7804 0.8360 0.9098 1.1524 1.1952 1.2350 1.2766 1.3163 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.1196 0.0442 0.0002 0.0021 -0.0002 -0.0002 -0.0132 0.0000 -0.0002 0.0185 2 FE 1s 0.2301 0.1852 0.0009 0.0708 0.0010 -0.0015 -0.0316 -0.0003 -0.0011 0.0889 3 FE 1s 0.4882 -0.2391 -0.0010 -0.2714 -0.0063 0.0030 -0.0564 0.0010 0.0017 -0.1512 4 FE 1s -3.6295 2.3145 0.0031 -0.0005 0.0069 0.0057 1.8843 -0.0067 -0.0067 1.3652 5 FE 1s -0.2226 -0.4367 -0.0008 -0.0195 -0.0036 0.0058 0.4519 0.0014 0.0047 -0.6144 6 FE 1s 0.3110 -0.2139 -0.0003 -0.0006 0.0004 -0.0019 -0.2445 -0.0001 -0.0011 0.1336 7 FE 2px 0.0000 0.0001 -0.0271 0.0002 -0.0137 -0.0119 0.0001 -0.0148 0.0038 -0.0001 8 FE 2px -0.0003 0.0005 -0.2040 0.0017 -0.1034 -0.0909 0.0007 -0.1137 0.0295 -0.0011 9 FE 2px -0.0002 -0.0003 0.1238 -0.0007 0.0494 0.0942 -0.0007 0.0860 -0.0103 0.0009 10 FE 2px 0.0011 0.0005 -0.0795 -0.0037 0.0891 -0.8507 0.0057 0.0222 0.3627 0.0070 11 FE 2px 0.0029 -0.0009 0.6204 -0.0103 0.6268 0.4703 -0.0015 0.3012 -0.7154 -0.0066 12 FE 2pz -0.0186 0.0384 0.0001 -0.0024 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0026 13 FE 2pz -0.1373 0.2880 0.0005 -0.0185 -0.0003 0.0000 -0.0438 0.0002 0.0000 -0.0205 14 FE 2pz -0.1827 -0.1379 -0.0001 0.1233 0.0020 -0.0002 0.0444 -0.0002 -0.0001 0.0287 15 FE 2pz 2.6418 -0.0712 0.0005 -0.0942 -0.0025 -0.0047 -0.9303 0.0021 0.0004 -0.3349 16 FE 2pz -0.3288 -0.5110 -0.0025 -0.7515 -0.0107 0.0027 0.1085 0.0026 0.0063 -0.9904 17 FE 3d0 0.0336 -0.2291 0.0012 0.8561 0.0136 -0.0021 0.1073 -0.0005 -0.0003 -0.0634 18 FE 3d0 0.1525 0.3558 -0.0025 -1.5582 -0.0238 0.0036 -0.1273 0.0006 0.0003 0.1564 19 FE 3d0 -1.8318 -0.6407 0.0031 2.0312 0.0314 -0.0070 -0.2298 0.0023 0.0061 -1.2376 20 FE 3d1+ -0.0002 -0.0007 0.3371 0.0047 -0.4702 -0.5435 0.0040 0.0398 -0.1959 -0.0049 21 FE 3d1+ 0.0005 0.0019 -1.0051 -0.0066 0.8293 1.2838 -0.0098 -0.0738 0.3971 0.0108 22 FE 3d1+ -0.0047 -0.0035 1.0699 0.0093 -0.7596 -0.1950 0.0019 0.4899 -0.2049 -0.0027 23 FE 3d2+ -0.0007 -0.0009 0.0569 0.0104 -0.6350 0.5016 -0.0039 0.1130 0.1655 0.0052 24 FE 3d2+ 0.0020 0.0026 0.1515 -0.0267 1.4299 -1.1599 0.0090 -0.2523 -0.3988 -0.0128 25 FE 3d2+ -0.0020 -0.0032 -0.5780 0.0379 -2.0400 0.6842 -0.0066 0.7448 0.2415 0.0226 26 FE 4f0 0.0064 -0.0043 0.0005 0.0110 0.0004 0.0005 -0.0012 0.0006 -0.0002 0.0001 27 FE 4f1+ 0.0003 0.0000 0.0040 0.0000 -0.0029 0.0030 -0.0002 0.0000 -0.0068 0.0004 28 FE 4f2+ 0.0003 -0.0001 -0.0006 -0.0001 -0.0035 -0.0074 0.0002 -0.0060 0.0020 -0.0006 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0006 0.0002 0.0030 30 H1 1s 0.0297 0.0830 0.1694 -0.0910 0.0350 -0.4458 0.7694 0.0766 0.7392 0.1099 31 H1 1s 1.4462 -0.3371 -0.1388 0.1149 0.2240 1.1985 -1.3840 -0.0543 -1.5368 -0.4266 32 H2 1s 0.0588 0.1667 -0.1697 -0.1786 -0.0405 0.4620 1.5344 -0.0800 -0.7386 0.1697 33 H2 1s 2.8859 -0.6749 0.1389 0.2365 -0.2189 -1.2243 -2.7515 0.0624 1.5383 -0.7433 34 O1 1s -0.0290 -0.0137 0.0176 0.0133 -0.0007 -0.1751 0.0213 -0.0152 0.0262 0.0251 35 O1 1s -0.0494 -0.0379 0.2490 -0.1196 0.0811 -0.0693 0.2199 -0.0131 0.3301 -0.0106 36 O1 2px -0.2467 0.0902 0.0828 -0.0382 -0.0654 -0.0086 -0.2561 0.0604 -0.3730 -0.0960 37 O1 2px -0.7213 0.0355 0.1131 0.1006 0.0155 -0.5097 0.2359 -0.1423 0.2702 0.1921 38 O1 2px -1.4498 0.2707 -0.0060 0.1335 -0.0630 -1.0806 0.7995 -0.1290 1.0753 0.0642 39 O23 1s -0.0588 -0.0274 -0.0178 0.0278 0.0022 0.1748 0.0389 0.0148 -0.0265 0.0502 40 O23 1s -0.0923 -0.0745 -0.2498 -0.2343 -0.0866 0.0743 0.4389 0.0124 -0.3288 -0.0353 41 O23 2px 0.2464 -0.0898 -0.2248 0.0361 0.2138 -0.0323 0.2575 0.0452 -0.1616 0.0835 42 O23 2px 0.7213 -0.0363 0.3411 -0.1010 -0.1959 -0.1486 -0.2317 0.0279 0.1022 -0.1833 43 O23 2px 1.4405 -0.2709 -0.6200 -0.1084 -1.4962 -0.5068 -0.7939 0.0049 0.9010 -0.0146 44 O23 2py 0.4268 -0.1568 0.2253 0.0686 -0.1978 0.0139 0.4438 0.0418 -0.3378 0.1488 45 O23 2py 1.2506 -0.0610 -0.0665 -0.1800 0.1238 -0.5048 -0.3972 -0.1775 0.2545 -0.3240 46 O23 2py 2.5036 -0.4663 0.3493 -0.2487 0.7818 -0.9692 -1.3699 -0.1474 0.7197 -0.0659 47 N1 1s -0.0282 0.1301 -0.1232 0.0430 -0.0497 -0.0186 -0.0025 -0.0132 0.0123 0.0247 48 N1 2px -0.0895 -0.5756 0.0348 -0.1454 0.2366 0.0197 -0.0340 1.2890 -0.8008 0.3948 49 N1 2px 0.0374 0.5112 -0.7970 0.3770 0.2570 0.0313 -0.1185 -1.2300 0.7076 -0.3640 50 N1 2py -0.1554 -0.9980 0.6966 -0.2496 0.1576 0.3771 -0.0656 -1.0401 0.0411 0.6552 51 N1 2py 0.0615 0.8801 -0.7470 0.6730 -0.7176 -0.0828 -0.2026 0.8599 0.2610 -0.5868 52 N1 2pz -0.0785 -0.5082 0.3971 -0.2469 0.2106 0.2604 0.2228 0.5617 0.5001 -1.3945 53 N1 2pz 0.7821 1.4723 -0.8102 -0.0519 -0.1781 -0.1426 -0.0054 -0.5223 -0.1570 1.9497 54 N2 1s -0.0142 0.0647 0.1238 0.0201 0.0505 0.0186 -0.0013 0.0131 -0.0125 0.0121 55 N2 2px 0.0896 0.5741 0.6254 0.1384 0.2588 0.3381 0.0334 -0.2534 -0.3580 -0.3720 56 N2 2px -0.0372 -0.5065 -1.0511 -0.3708 -0.5099 -0.0512 0.1164 0.1271 0.5748 0.3435 57 N2 2pz -0.0394 -0.2528 -0.3993 -0.1190 -0.2157 -0.2568 0.1126 -0.5572 -0.4876 -0.6873 58 N2 2pz 0.3904 0.7339 0.8139 -0.0319 0.1759 0.1421 -0.0023 0.5154 0.1400 0.9607 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.3252 1.3330 1.4401 1.6446 2.3021 2.4574 2.7242 2.7724 3.3538 5.0853 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0004 0.0000 0.0002 0.0562 -0.3832 0.0001 -0.5997 -0.0013 -0.7316 0.0028 2 FE 1s 0.0024 0.0001 0.0007 0.0840 -1.5413 0.0004 -2.4571 -0.0052 -3.3676 0.0138 3 FE 1s -0.0040 -0.0005 -0.0007 0.4869 1.3192 -0.0005 2.1050 0.0037 4.1470 -0.0194 4 FE 1s 0.0261 0.0008 0.0009 -3.0397 -1.5982 0.0014 -0.8603 0.0006 -4.9529 0.0656 5 FE 1s -0.0130 0.0008 -0.0012 0.1513 1.1700 -0.0004 0.4670 0.0006 0.9084 -0.0159 6 FE 1s 0.0029 -0.0004 0.0002 0.1468 -0.1537 0.0000 0.0555 0.0002 -0.0242 -0.0020 7 FE 2px 0.0039 -0.0106 0.0872 0.0000 0.0001 0.2074 0.0002 -0.0553 0.0000 -0.0016 8 FE 2px 0.0299 -0.0819 0.6754 0.0000 0.0006 1.6777 0.0013 -0.4542 -0.0003 -0.0149 9 FE 2px -0.0170 0.1213 -0.6249 -0.0001 -0.0006 -2.1189 -0.0012 0.4336 0.0001 0.0237 10 FE 2px -0.3284 -0.4994 0.9057 0.0003 0.0002 0.9924 -0.0036 1.4326 0.0012 -0.0120 11 FE 2px 0.1949 0.3075 0.4195 -0.0002 0.0001 0.2792 -0.0006 0.2908 0.0003 -0.0172 12 FE 2pz 0.0000 0.0000 0.0000 0.0411 -0.1936 0.0000 0.1219 0.0003 0.0134 -0.0001 13 FE 2pz -0.0004 -0.0002 0.0002 0.3218 -1.5550 0.0002 0.9980 0.0022 0.1126 -0.0003 14 FE 2pz 0.0006 0.0002 -0.0003 -0.4711 1.9374 -0.0003 -1.1931 -0.0026 -0.3853 0.0006 15 FE 2pz -0.0056 -0.0005 0.0006 2.1560 -1.1661 -0.0002 -0.2990 -0.0023 2.4990 -0.0197 16 FE 2pz -0.0194 0.0015 -0.0005 -0.2204 0.0361 0.0002 -0.2565 -0.0011 0.1282 0.0118 17 FE 3d0 -0.0005 0.0007 0.0001 0.1305 -0.0357 0.0000 0.0177 0.0001 0.0263 -0.0031 18 FE 3d0 0.0018 -0.0011 -0.0002 -0.2708 0.0027 0.0001 0.0770 0.0001 0.0186 0.0093 19 FE 3d0 -0.0222 0.0030 -0.0005 -2.0234 0.1044 0.0000 -0.3278 -0.0006 -1.0165 -0.0142 20 FE 3d1+ 0.1743 -0.1807 0.1168 -0.0001 0.0001 -0.0427 -0.0003 0.1534 0.0003 -0.0019 21 FE 3d1+ -0.3637 0.6372 -0.8934 0.0002 -0.0001 0.3523 0.0022 -0.9127 -0.0010 -0.0048 22 FE 3d1+ 0.1651 0.2453 0.0497 -0.0001 0.0000 -0.4351 0.0017 -0.6846 -0.0006 0.0059 23 FE 3d2+ -0.1915 -0.1375 -0.0607 -0.0001 -0.0004 0.0022 -0.0002 -0.0780 -0.0003 0.0021 24 FE 3d2+ 0.4865 0.2775 0.5662 -0.0001 0.0007 -0.1322 -0.0005 0.5067 0.0007 -0.0035 25 FE 3d2+ -0.9075 0.6998 -0.9550 0.0007 -0.0010 0.7974 -0.0023 0.4598 0.0002 -0.0215 26 FE 4f0 -0.0003 -0.0003 0.0003 0.0172 -0.0139 0.0005 -0.0353 -0.0008 0.1430 0.2738 27 FE 4f1+ 0.0004 0.0084 -0.0274 0.0002 -0.0001 0.0196 0.0006 -0.0674 -0.0010 1.0916 28 FE 4f2+ 0.0002 0.0122 0.0240 0.0002 -0.0009 -0.0033 0.0000 0.1009 -0.0006 0.8204 29 FE 4f3+ 0.0004 -0.0002 -0.0001 0.0145 -0.0200 -0.0001 -0.0382 -0.0006 0.1330 -0.2450 30 H1 1s -0.6319 0.1067 -0.5424 0.3726 0.0406 0.3190 -0.0896 0.0100 0.0983 -0.0080 31 H1 1s 1.4792 0.1951 -0.2294 0.9550 0.2229 0.4987 0.1986 0.3293 0.2949 -0.0491 32 H2 1s 0.6351 -0.1059 0.5414 0.7439 0.0813 -0.3190 -0.1787 -0.0108 0.1966 0.0082 33 H2 1s -1.4978 -0.1970 0.2308 1.9114 0.4456 -0.4994 0.3996 -0.3279 0.5892 0.0254 34 O1 1s -0.0055 -0.1226 0.0537 -0.2825 -0.4544 -0.5266 -0.6942 -1.7126 0.9531 0.0187 35 O1 1s -0.1487 -0.0400 0.1221 -0.1810 -0.8537 -1.2796 -1.0067 -2.9103 1.9024 0.0446 36 O1 2px 0.2842 0.1042 -0.6675 0.5209 0.0605 0.3172 -0.1791 -0.1701 0.1908 -0.0141 37 O1 2px -0.2102 -0.4292 1.5940 -1.6382 -0.0488 -0.8259 0.4035 0.6303 -1.0893 0.0427 38 O1 2px -0.8467 -0.2429 -0.1916 -0.7343 -0.2116 -0.5747 -0.3786 -0.5423 -0.3958 0.0447 39 O23 1s 0.0071 0.1233 -0.0533 -0.5646 -0.9097 0.5268 -1.4025 1.7053 1.9094 -0.0268 40 O23 1s 0.1471 0.0414 -0.1218 -0.3613 -1.7084 1.2799 -2.0370 2.8983 3.8107 -0.0596 41 O23 2px 0.1577 -1.1120 -0.5744 -0.5212 -0.0606 0.2120 0.1793 0.0451 -0.1908 0.0140 42 O23 2px -0.1058 1.6416 1.0319 1.6379 0.0492 -0.5832 -0.4041 -0.1463 1.0897 -0.0260 43 O23 2px -1.2233 -0.4852 -1.1687 0.7349 0.2110 -0.3187 0.3803 -0.3758 0.3948 0.0210 44 O23 2py 0.2423 0.7626 -0.4401 -0.9024 -0.1047 0.2442 0.3116 -0.2205 -0.3306 -0.0206 45 O23 2py -0.1933 -1.4440 1.2454 2.8366 0.0848 -0.6178 -0.7034 0.8065 1.8880 0.0408 46 O23 2py -0.2727 -0.0035 0.4542 1.2723 0.3672 -0.4804 0.6600 -0.4062 0.6846 0.0067 47 N1 1s -0.0040 0.0218 -0.0268 -0.0209 -0.0125 0.0029 0.0018 -0.0148 -0.0003 0.0150 48 N1 2px -0.8985 -0.0109 0.1879 0.1340 -0.0913 0.0776 0.0197 -0.0280 -0.0143 0.0042 49 N1 2px 1.0358 -0.2671 -0.2360 -0.3639 -0.1201 -0.4935 -0.1594 -0.3350 -0.1691 0.0004 50 N1 2py -0.0445 -0.1530 -0.0618 0.2323 -0.1582 0.0681 0.0341 -0.0585 -0.0247 -0.0022 51 N1 2py -0.3002 0.5330 -0.2667 -0.6300 -0.2084 0.3070 -0.2787 0.1342 -0.2925 -0.0010 52 N1 2pz 0.5387 -0.0484 0.0716 -0.0679 -0.1319 0.0700 -0.0097 -0.0595 -0.0469 0.0054 53 N1 2pz -0.5776 -0.1686 -0.1755 0.6095 0.1437 0.0771 0.2246 0.2159 -0.2625 -0.0048 54 N2 1s 0.0047 -0.0219 0.0267 -0.0105 -0.0063 -0.0028 0.0008 0.0145 0.0002 -0.0224 55 N2 2px -0.5100 -0.1363 0.0400 -0.1343 0.0913 0.0978 -0.0195 -0.0649 0.0142 0.0014 56 N2 2px 0.2768 0.3261 -0.3489 0.3642 0.1200 0.0190 0.1605 -0.0501 0.1688 0.0008 57 N2 2pz -0.5790 0.0518 -0.0724 -0.0340 -0.0660 -0.0700 -0.0051 0.0594 -0.0234 -0.0064 58 N2 2pz 0.6331 0.1637 0.1769 0.3047 0.0720 -0.0772 0.1133 -0.2138 -0.1315 0.0162 Orbital 51 52 53 54 55 56 57 58 Energy 5.0859 5.1560 5.1731 5.4666 5.6427 40.2747 40.3287 56.2829 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0090 0.0043 0.0889 -0.0051 -0.0006 0.0001 0.0053 2.3947 2 FE 1s -0.0441 0.0222 0.4563 -0.0057 -0.0029 -0.0002 -0.0388 2.3098 3 FE 1s 0.0594 -0.0327 -0.6819 -0.0642 0.0043 0.0004 0.0660 -1.3362 4 FE 1s -0.2203 0.0451 1.0208 0.4145 -0.0072 0.0002 0.0417 0.9406 5 FE 1s 0.0636 -0.0033 -0.0749 -0.0758 0.0007 -0.0007 -0.1255 -0.2734 6 FE 1s 0.0049 -0.0005 -0.0147 0.0093 0.0001 0.0002 0.0321 0.0089 7 FE 2px -0.0005 0.0054 -0.0004 0.0000 0.0064 1.7578 -0.0099 0.0000 8 FE 2px -0.0046 0.0508 -0.0028 0.0004 0.0624 1.1216 -0.0063 0.0000 9 FE 2px 0.0066 -0.0550 0.0025 -0.0005 -0.0970 -0.5832 0.0033 0.0000 10 FE 2px -0.0010 -0.3266 0.0191 -0.0039 0.3624 0.1511 -0.0008 0.0000 11 FE 2px -0.0017 -0.0216 0.0010 -0.0001 -0.1068 0.0320 -0.0002 0.0000 12 FE 2pz -0.0003 0.0000 -0.0004 -0.0147 0.0000 0.0099 1.7604 -0.0188 13 FE 2pz -0.0031 0.0007 -0.0030 -0.1407 -0.0001 0.0064 1.1341 -0.0323 14 FE 2pz 0.0037 0.0010 0.0632 0.2600 -0.0002 -0.0035 -0.6113 0.0633 15 FE 2pz 0.0469 -0.0234 -0.6484 -0.8097 0.0039 0.0013 0.2380 -0.2448 16 FE 2pz -0.0397 -0.0032 0.0020 0.0679 -0.0003 -0.0002 -0.0417 0.0014 17 FE 3d0 0.0110 -0.0007 -0.0171 -0.0080 0.0002 0.0000 0.0049 -0.0024 18 FE 3d0 -0.0341 0.0013 0.0309 0.0036 -0.0004 0.0001 0.0093 -0.0125 19 FE 3d0 0.0681 0.0128 0.3037 0.1466 -0.0014 -0.0007 -0.1281 0.1607 20 FE 3d1+ -0.0005 -0.0322 0.0020 -0.0003 0.0176 -0.0058 0.0000 0.0000 21 FE 3d1+ -0.0026 0.2095 -0.0123 0.0024 -0.1528 0.0500 -0.0003 0.0000 22 FE 3d1+ -0.0005 0.1238 -0.0039 0.0012 0.4117 -0.0409 0.0002 0.0000 23 FE 3d2+ 0.0007 0.0198 -0.0013 0.0002 -0.0140 0.0012 0.0000 0.0000 24 FE 3d2+ -0.0007 -0.1297 0.0077 -0.0015 0.1168 -0.0188 0.0001 0.0000 25 FE 3d2+ -0.0006 0.0139 -0.0021 0.0008 -0.6699 0.0523 -0.0003 0.0000 26 FE 4f0 -0.9831 0.0368 0.9626 0.1206 -0.0124 0.0000 -0.0012 0.0058 27 FE 4f1+ 0.3026 -0.8457 0.0323 -0.0101 0.0096 -0.0029 0.0000 0.0000 28 FE 4f2+ 0.2082 1.1291 -0.0650 0.0135 0.0347 0.0021 0.0000 0.0000 29 FE 4f3+ 0.9479 0.0600 1.0060 0.1087 -0.0011 0.0001 -0.0012 0.0045 30 H1 1s -0.0034 0.0255 -0.0358 -0.0177 -0.0474 0.0226 -0.0047 -0.0058 31 H1 1s 0.0126 0.0677 -0.0974 -0.1499 -0.0189 0.0446 0.0174 -0.0719 32 H2 1s -0.0005 -0.0303 -0.0669 -0.0363 0.0480 -0.0226 -0.0090 -0.0117 33 H2 1s 0.0597 -0.0753 -0.1842 -0.3023 0.0209 -0.0443 0.0356 -0.1438 34 O1 1s 0.0083 0.2045 -0.2353 -0.0595 0.0896 0.0007 -0.0003 -0.0390 35 O1 1s 0.0159 0.3601 -0.4778 -0.1528 0.2734 -0.0584 0.0378 -0.1183 36 O1 2px -0.0017 0.0678 -0.0643 -0.0327 -0.0211 0.0242 -0.0082 -0.0102 37 O1 2px -0.0039 -0.2470 0.3312 0.1955 0.1103 -0.0790 -0.0077 0.1082 38 O1 2px -0.0223 0.0182 0.0849 0.1577 0.2427 -0.0626 -0.0323 0.1100 39 O23 1s 0.0080 -0.2368 -0.4368 -0.1257 -0.0856 -0.0007 -0.0005 -0.0780 40 O23 1s 0.0091 -0.4259 -0.8964 -0.3175 -0.2652 0.0591 0.0745 -0.2366 41 O23 2px 0.0006 0.0389 0.0585 0.0338 0.0116 0.0122 0.0080 0.0102 42 O23 2px 0.0116 -0.1014 -0.3118 -0.1994 -0.0032 -0.0479 0.0084 -0.1083 43 O23 2px 0.0359 0.0898 -0.0906 -0.1565 -0.1468 -0.0739 0.0331 -0.1100 44 O23 2py -0.0107 0.0649 0.1020 0.0586 -0.0323 0.0211 0.0139 0.0176 45 O23 2py 0.0427 -0.2741 -0.5362 -0.3466 0.1360 -0.0634 0.0145 -0.1875 46 O23 2py 0.0541 -0.0364 -0.1449 -0.2738 0.3671 -0.0290 0.0567 -0.1905 47 N1 1s 0.0245 -0.0088 -0.1915 1.6702 -1.2276 -0.0086 -0.0259 -0.0046 48 N1 2px 0.0021 0.0082 -0.0146 0.0933 -0.0454 0.0069 0.0074 0.0025 49 N1 2px -0.0027 0.0281 0.0441 -0.1058 0.0302 -0.0543 -0.0035 0.0506 50 N1 2py 0.0002 0.0093 -0.0253 0.1615 -0.0988 0.0065 0.0129 0.0044 51 N1 2py 0.0057 -0.0053 0.0810 -0.1836 -0.0668 0.0298 -0.0067 0.0876 52 N1 2pz 0.0037 0.0081 -0.0036 0.1209 -0.0670 0.0068 0.0069 0.0064 53 N1 2pz -0.0367 -0.0357 0.0033 -0.0436 -0.0354 0.0054 0.0313 0.0202 54 N2 1s -0.0065 -0.0350 -0.0814 0.8340 1.2305 0.0083 -0.0130 -0.0023 55 N2 2px 0.0005 0.0166 0.0125 -0.0930 -0.1087 0.0089 -0.0075 -0.0025 56 N2 2px -0.0026 -0.0006 -0.0461 0.1061 -0.0418 -0.0013 0.0038 -0.0506 57 N2 2pz -0.0010 -0.0104 -0.0004 0.0602 0.0671 -0.0067 0.0035 0.0032 58 N2 2pz -0.0132 0.0409 -0.0013 -0.0212 0.0351 -0.0051 0.0157 0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1145 -1.5354 -0.9087 -0.7965 -0.7480 -0.7166 0.0000 0.0000 -0.1549 -0.0705 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0063 0.9860 0.0000 0.0000 1 FE 2py -0.1580 -0.0091 0.0130 -0.0116 -0.0045 0.0000 0.0009 0.0025 0.0055 -0.0048 2 FE 2py -1.0480 -0.0636 0.0929 -0.0827 -0.0325 0.0000 0.0067 0.0180 0.0403 -0.0349 3 FE 2py -0.5505 -0.0196 0.0316 -0.0656 -0.0492 -0.0003 -0.0107 -0.0068 -0.0187 -0.0268 4 FE 2py -0.0050 0.0474 -0.0753 0.1097 0.0608 -0.0003 0.0180 -0.0075 0.5447 1.0348 5 FE 2py -0.0002 -0.0026 -0.0067 0.2226 0.2128 0.0016 0.0537 0.0464 -1.8994 -1.4314 6 FE 3d2- -0.0010 -0.0203 0.0437 0.0890 -0.0346 -0.0006 -1.2105 0.3835 -0.0223 0.0554 7 FE 3d2- -0.0004 -0.0176 0.0186 0.0851 -0.0112 -0.0002 -0.3176 0.1079 -0.0161 -0.0373 8 FE 3d2- 0.0012 -0.0078 0.0447 0.1746 0.1451 0.0010 0.0939 0.0669 0.0892 0.9272 9 FE 3d1- -0.0014 -0.0319 0.1211 0.0503 0.0783 0.0007 -0.4066 -1.2070 0.0090 0.0394 10 FE 3d1- -0.0006 -0.0308 0.0643 0.0669 0.0904 0.0008 -0.0976 -0.3144 -0.0334 -0.0471 11 FE 3d1- -0.0016 0.0008 0.0282 0.1442 0.1455 0.0011 0.0611 0.0709 0.2553 -0.1868 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0004 -0.0034 0.0001 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0014 0.0037 0.0000 -0.0013 -0.0002 0.0000 -0.0010 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0005 -0.0001 -0.0002 0.0012 15 H2 1s -0.0003 -0.1720 -0.3300 -0.0189 0.0717 0.0005 -0.0356 -0.0460 0.0072 -0.0661 16 H2 1s -0.0013 -0.0211 -0.1379 -0.1609 -0.0904 -0.0009 -0.0712 -0.0672 0.1319 0.6372 17 O1 2py -0.0008 0.0038 -0.0698 0.2786 -0.3707 -0.3606 0.0456 -0.0603 0.0510 0.0719 18 O1 2py -0.0017 0.0012 -0.0536 0.2187 -0.3201 -0.3044 0.0417 -0.0630 0.0081 0.0858 19 O1 2py -0.0002 0.0008 -0.0107 -0.0980 -0.1843 -0.0872 -0.0391 -0.0439 0.3545 -0.3667 20 O23 1s -0.0067 0.6252 -0.0951 -0.0500 0.0174 -0.0001 -0.0788 -0.0653 0.0664 -0.0867 21 O23 1s 0.0103 -0.7353 0.1697 -0.0169 -0.1755 -0.0017 0.1286 0.0912 -0.3569 0.0736 22 O23 2px 0.0038 0.0237 0.4046 -0.2132 0.2651 -0.6161 0.0062 0.1008 0.0089 -0.1539 23 O23 2px 0.0032 0.0026 0.3339 -0.1947 0.2066 -0.5200 0.0151 0.1078 0.0972 -0.1349 24 O23 2px 0.0001 0.0105 0.0631 -0.0080 0.0726 -0.1479 0.0310 0.0368 0.0697 1.9323 25 O23 2py 0.0054 0.0491 0.5611 0.1914 -0.3008 0.3545 0.1017 0.0543 0.1180 -0.1234 26 O23 2py 0.0019 0.0076 0.4703 0.1029 -0.2973 0.2982 0.1093 0.0609 0.1850 -0.0627 27 O23 2py 0.0000 0.0196 0.0889 -0.2092 -0.2478 0.0840 -0.0243 -0.0240 0.8263 2.6164 28 N1 1s -0.0028 -0.0014 0.0102 0.1492 0.1251 0.0009 0.0218 0.0235 0.0369 -0.0066 29 N1 2px 0.0019 0.0004 -0.0239 -0.3802 -0.3184 -0.0069 -0.0734 -0.0627 0.0423 -0.0943 30 N1 2px 0.0015 0.0042 -0.0312 -0.3995 -0.3194 0.0005 -0.1065 -0.1016 0.1765 -0.4774 31 N1 2py 0.0031 0.0019 -0.0421 -0.6515 -0.5399 -0.0009 -0.1183 -0.1174 -0.0615 0.0849 32 N1 2py 0.0048 -0.0094 -0.0364 -0.8030 -0.6611 -0.0061 -0.2049 -0.1889 0.1862 0.3997 33 N1 2pz 0.0027 0.0006 -0.0316 -0.5487 -0.4410 -0.0029 -0.0963 -0.0994 0.0197 0.1683 34 N1 2pz 0.0033 -0.0010 -0.0384 -0.5798 -0.5101 -0.0035 -0.1565 -0.1440 0.1489 0.5197 35 N2 2py -0.0001 0.0006 -0.0003 0.0034 0.0057 -0.0027 0.0044 -0.0045 -0.0669 0.1233 36 N2 2py 0.0013 -0.0084 0.0089 -0.0559 -0.0545 0.0012 -0.0102 -0.0065 -0.0582 0.6111 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0092 -0.0016 0.0531 0.0730 0.1258 0.2107 0.2188 0.2873 0.7793 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0018 -0.0099 -0.0002 -0.0033 0.0000 0.0276 0.0078 -0.0010 0.0173 0.0269 2 FE 2py -0.0131 -0.0721 -0.0011 -0.0244 0.0001 0.2027 0.0576 -0.0069 0.1275 0.2032 3 FE 2py -0.0146 -0.0255 -0.0004 0.0101 -0.0001 0.1541 0.0515 -0.0542 0.0821 -0.1240 4 FE 2py -0.1311 0.5799 0.0088 0.0463 -0.0004 -2.4485 -0.7852 1.1474 0.1115 0.0780 5 FE 2py 0.7418 -2.0894 -0.0340 -1.4641 0.0022 -0.0373 0.0295 -0.8298 -1.5197 -0.6144 6 FE 3d2- 0.0422 0.0425 0.0009 0.0339 0.0001 0.0366 0.1484 0.0272 -0.0712 0.0565 7 FE 3d2- 0.0495 0.0521 0.0010 0.0654 0.0000 -0.0644 0.1497 -0.0645 -0.0470 0.1435 8 FE 3d2- -0.4143 -0.9049 -0.0167 -0.9840 -0.0007 0.1849 -3.2171 -0.3553 2.0488 -0.5668 9 FE 3d1- -0.0835 -0.0359 -0.0008 -0.0153 -0.0001 0.0657 -0.0633 -0.0795 -0.0791 -0.3262 10 FE 3d1- -0.0244 -0.0320 -0.0007 -0.0250 -0.0001 -0.0998 -0.1301 -0.0491 -0.0639 1.0191 11 FE 3d1- 0.1133 0.6477 0.0116 0.9382 -0.0013 -0.0942 2.0687 -0.3786 1.3902 -1.0801 12 FE 4f3- -0.0006 0.0002 0.0022 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 -0.0001 0.0004 -0.0007 0.0023 0.0024 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0015 0.0000 0.0019 0.0000 -0.0063 0.0017 -0.0039 15 H2 1s 0.0797 0.0154 0.0004 -0.0687 0.0004 0.0245 0.0278 0.3046 0.0392 0.2942 16 H2 1s -0.4218 0.2990 0.0043 -0.1171 0.0017 0.3876 -0.1422 4.0757 1.2765 -0.2481 17 O1 2py 0.0477 -0.0885 -0.0681 -0.0788 0.0672 0.0202 0.1618 -0.0108 0.0382 0.1787 18 O1 2py 0.0725 -0.1453 -0.1460 -0.1615 0.2052 -0.0055 0.4371 -0.0627 0.0333 -0.1887 19 O1 2py -0.1592 1.3581 0.6800 1.7485 -1.3157 0.6042 1.1262 0.4333 0.0515 0.4035 20 O23 1s 0.0581 -0.0753 -0.0013 -0.0557 0.0002 0.0872 0.0406 0.0631 0.1342 0.0322 21 O23 1s -0.0512 0.1670 0.0028 0.1872 -0.0004 -0.9632 -0.1480 -0.5916 -1.9584 0.4317 22 O23 2px 0.0486 0.0920 -0.1142 0.0073 0.1161 -0.0401 -0.1849 0.2023 0.0060 -0.2285 23 O23 2px 0.0636 0.1753 -0.2463 -0.0037 0.3550 -0.0824 -0.5503 0.6833 -0.0194 0.0634 24 O23 2px -1.0367 -0.5636 1.1267 -0.8657 -2.2753 -0.1873 -1.3922 1.4264 1.7911 -0.3478 25 O23 2py 0.1793 -0.0242 0.0665 -0.1459 -0.0665 -0.0287 0.0036 0.3291 0.0874 -0.0380 26 O23 2py 0.2546 -0.0005 0.1439 -0.3316 -0.2035 -0.1546 -0.0795 1.0592 0.0316 -0.2682 27 O23 2py -2.1137 1.8035 -0.6288 2.0126 1.3099 0.8834 -0.1603 3.3335 3.2087 0.2050 28 N1 1s -0.0217 -0.0311 -0.0005 -0.0468 0.0002 0.1088 0.0145 0.0105 -0.1266 0.2131 29 N1 2px -0.2480 0.0187 0.3531 -0.0543 0.3090 -0.1199 0.1024 0.0731 -0.0973 -0.6959 30 N1 2px -0.6173 0.3061 1.0303 0.1609 1.2872 -1.2386 1.3472 0.2986 -0.0443 0.7464 31 N1 2py -0.0196 0.3979 -0.1974 -0.2187 -0.1780 0.0248 -0.0256 -0.0163 -0.0809 -0.8375 32 N1 2py -0.0784 1.4005 -0.5697 -0.6169 -0.7427 -0.8063 -0.3348 -0.2453 0.9539 1.6644 33 N1 2pz 0.2104 -0.1593 -0.0023 0.3960 -0.0006 0.0495 -0.0934 0.1781 -0.2434 -0.6849 34 N1 2pz 0.5953 -0.4985 -0.0075 1.5019 -0.0029 -0.7264 -1.2699 0.6118 0.1507 1.4076 35 N2 2py 0.2028 0.1719 0.2077 -0.0613 0.1788 0.1156 -0.1018 -0.0716 0.0439 0.1834 36 N2 2py 0.4887 0.4032 0.6020 -0.4438 0.7449 0.6678 -1.3353 -0.3822 0.5162 0.1861 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.9074 1.1508 1.2351 1.2650 1.2762 1.2930 1.3248 1.3329 1.4395 2.4534 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0140 -0.0120 -0.0149 -0.0001 0.0038 -0.0001 0.0042 -0.0107 -0.0874 0.2075 2 FE 2py 0.1060 -0.0915 -0.1143 -0.0009 0.0296 -0.0006 0.0320 -0.0826 -0.6776 1.6779 3 FE 2py -0.0514 0.0951 0.0869 0.0007 -0.0104 0.0003 -0.0193 0.1222 0.6285 -2.1195 4 FE 2py -0.0839 -0.8524 0.0220 -0.0019 0.3638 -0.0031 -0.3223 -0.5039 -0.9071 0.9861 5 FE 2py -0.6340 0.4656 0.2970 0.0009 -0.7197 0.0065 0.1904 0.3089 -0.4205 0.2780 6 FE 3d2- -0.6073 -0.4876 -0.1098 0.0001 -0.1592 0.0015 0.1840 0.1356 -0.0600 -0.0022 7 FE 3d2- 1.4332 1.1721 0.2546 0.0001 0.3983 -0.0038 -0.4846 -0.2826 0.5656 0.1349 8 FE 3d2- -2.0464 -0.6983 -0.7432 0.0001 -0.2433 0.0018 0.9186 -0.6924 -0.9524 -0.7975 9 FE 3d1- 0.4503 -0.5220 0.0371 0.0004 -0.1879 0.0023 0.1681 -0.1729 -0.1148 -0.0424 10 FE 3d1- -0.8357 1.2862 -0.0714 -0.0005 0.3973 -0.0048 -0.3675 0.6323 0.8903 0.3575 11 FE 3d1- 0.7588 -0.1934 0.4885 0.0013 -0.2072 0.0037 0.1599 0.2487 -0.0491 -0.4326 12 FE 4f3- 0.0000 -0.0004 0.0003 -0.0188 0.0003 0.0012 0.0002 0.0001 0.0000 -0.0003 13 FE 4f2- -0.0036 0.0075 0.0060 0.0003 -0.0018 0.0004 0.0005 -0.0120 0.0239 0.0036 14 FE 4f1- 0.0023 0.0027 0.0000 0.0000 -0.0067 0.0001 0.0015 0.0086 0.0267 0.0193 15 H2 1s 0.0649 0.7760 -0.1382 0.0022 -1.2865 0.0117 1.0966 -0.1740 -0.9352 -0.5539 16 H2 1s 0.3911 -2.0763 0.1041 -0.0058 2.6764 -0.0262 -2.5648 -0.3647 -0.4008 -0.8632 17 O1 2py -0.1642 -0.0225 0.0108 0.5573 0.0148 -0.1803 0.0165 -0.7753 0.1607 0.0354 18 O1 2py 0.1286 0.0740 0.0643 -0.7449 -0.0203 0.2230 -0.0091 1.2374 -0.1575 -0.1123 19 O1 2py 0.9793 0.0326 0.0439 0.5896 0.2471 0.0697 -0.5326 -0.2449 0.7155 -0.0195 20 O23 1s -0.0034 0.3056 0.0262 -0.0003 -0.0455 0.0003 0.0076 0.2119 0.0926 0.9014 21 O23 1s 0.1467 0.1181 0.0195 0.0000 -0.5725 0.0053 0.2545 0.0717 0.2105 2.1983 22 O23 2px 0.1992 0.0101 0.0410 0.9640 -0.3379 -0.3091 0.2315 0.7666 0.4381 0.2457 23 O23 2px -0.1206 -0.5075 -0.1773 -1.2892 0.2527 0.3832 -0.1712 -1.4489 -1.2409 -0.6229 24 O23 2px -0.7876 -0.9640 -0.1493 1.0193 0.7261 0.1197 -0.2703 -0.0043 -0.4553 -0.4792 25 O23 2py 0.0163 -0.0266 0.0941 -0.5539 -0.5532 0.1863 0.4328 -0.2257 1.0826 0.4961 26 O23 2py 0.0491 -0.7320 -0.1809 0.7407 0.3946 -0.2275 -0.3138 -0.0306 -2.4681 -1.3031 27 O23 2py 0.5938 -1.6047 -0.1629 -0.5919 1.7430 -0.0900 -1.5293 -0.5006 0.6456 -0.8695 28 N1 1s 0.0886 -0.0329 -0.0226 -0.0001 0.0217 -0.0002 -0.0079 0.0377 0.0463 0.0049 29 N1 2px -0.1673 0.3831 -1.0441 0.4310 0.0615 1.3265 -0.0567 -0.1526 0.0620 0.0685 30 N1 2px 0.7338 -0.0747 0.8638 -0.4468 0.2483 -1.0577 -0.2947 0.5292 0.2655 0.3071 31 N1 2py -0.4310 0.4602 0.0864 -0.2493 -0.7501 -0.7665 -0.9711 -0.1943 -0.1164 0.1570 32 N1 2py 0.5975 -0.0520 -0.2331 0.2571 1.0108 0.6055 0.7046 0.3528 0.5439 -0.1380 33 N1 2pz -0.3777 0.4508 0.9767 0.0009 0.8421 0.0005 0.9795 -0.0797 -0.1258 0.1219 34 N1 2pz 0.3143 -0.2423 -0.9015 -0.0016 -0.2419 -0.0047 -1.0614 -0.2959 0.3066 0.1325 35 N2 2py -0.0707 -0.1006 0.9371 0.2518 -0.4105 0.7741 -0.4443 0.0359 -0.1128 0.0192 36 N2 2py -0.3369 0.0379 -0.8557 -0.2591 0.2758 -0.6144 0.6138 -0.2829 0.0430 -0.3351 Orbital 31 32 33 34 35 36 Energy 2.7722 5.0868 5.0918 5.1591 5.6421 40.2691 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0545 0.0013 0.0009 -0.0053 -0.0064 1.7578 2 FE 2py -0.4477 0.0126 0.0083 -0.0496 -0.0623 1.1216 3 FE 2py 0.4254 -0.0225 -0.0121 0.0544 0.0968 -0.5832 4 FE 2py 1.4362 -0.0004 0.0109 0.3271 -0.3627 0.1511 5 FE 2py 0.2924 0.0157 0.0112 0.0202 0.1067 0.0320 6 FE 3d2- 0.0777 0.0014 0.0014 0.0192 -0.0139 -0.0012 7 FE 3d2- -0.5071 -0.0006 -0.0040 -0.1286 0.1170 0.0188 8 FE 3d2- -0.4614 -0.0167 -0.0084 0.0087 -0.6701 -0.0523 9 FE 3d1- 0.1518 0.0013 0.0016 0.0316 -0.0175 -0.0058 10 FE 3d1- -0.9121 0.0095 0.0002 -0.2090 0.1530 0.0500 11 FE 3d1- -0.6861 -0.0032 -0.0054 -0.1225 -0.4116 -0.0410 12 FE 4f3- -0.0009 -0.7308 1.2106 -0.0296 0.0052 0.0000 13 FE 4f2- -0.1010 0.6946 0.4471 1.1461 0.0330 -0.0021 14 FE 4f1- -0.0666 -0.9917 -0.5784 0.8255 -0.0101 -0.0029 15 H2 1s -0.0193 -0.0132 -0.0062 0.0457 -0.0824 -0.0391 16 H2 1s -0.5732 -0.0669 -0.0408 0.1232 -0.0341 -0.0771 17 O1 2py 0.0861 -0.0188 0.0054 -0.0012 -0.0151 0.0000 18 O1 2py -0.3061 0.0374 -0.0113 -0.0273 0.0408 -0.0057 19 O1 2py -0.0715 -0.0186 0.0102 -0.0532 0.1795 -0.0286 20 O23 1s 2.9655 0.0219 0.0242 0.3735 0.1525 -0.0012 21 O23 1s 5.0419 0.0563 0.0544 0.6637 0.4682 0.1016 22 O23 2px -0.2205 0.0088 0.0322 -0.0603 0.0318 0.0210 23 O23 2px 0.8074 -0.0283 -0.0660 0.2502 -0.1330 -0.0634 24 O23 2px -0.4086 -0.0390 0.0173 0.0298 -0.3660 -0.0293 25 O23 2py -0.2098 0.0217 -0.0061 -0.1051 0.0247 0.0364 26 O23 2py 0.7868 -0.0609 0.0053 0.3746 -0.1483 -0.1212 27 O23 2py -0.8518 -0.0394 -0.0525 -0.0487 -0.2753 -0.1080 28 N1 1s -0.0253 -0.0276 -0.0268 -0.0340 2.1298 -0.0146 29 N1 2px -0.0586 -0.0022 0.0065 -0.0121 0.0991 0.0064 30 N1 2px 0.1355 0.0123 -0.0230 0.0138 0.0662 0.0299 31 N1 2py -0.0957 -0.0001 -0.0056 -0.0228 0.1599 0.0143 32 N1 2py -0.1793 -0.0078 0.0123 -0.0148 0.0461 -0.0198 33 N1 2pz -0.1027 -0.0087 -0.0061 -0.0174 0.1162 0.0117 34 N1 2pz 0.3711 0.0147 0.0132 0.0710 0.0610 0.0090 35 N2 2py 0.0029 -0.0047 0.0019 -0.0015 -0.0058 0.0016 36 N2 2py -0.2072 0.0098 -0.0123 -0.0169 -0.0344 -0.0358 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6828 -3.1155 -3.1119 -0.8763 -0.7874 -0.7799 -0.7513 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0177 1.0407 0.9507 1 FE 1s -0.6132 -0.0010 0.0000 -0.0964 -0.0001 0.0004 -0.0184 -0.0007 0.0002 0.0075 2 FE 1s -1.0875 0.0000 0.0001 -0.2030 -0.0001 0.0008 -0.0406 -0.0016 0.0003 0.0130 3 FE 1s -0.7208 -0.0082 -0.0001 -0.1918 -0.0001 0.0007 -0.0406 -0.0013 0.0002 0.0331 4 FE 1s -0.0268 0.0220 0.0005 0.1368 -0.0099 -0.0015 0.5365 0.0093 -0.0001 -0.1765 5 FE 1s 0.0263 0.0207 0.0009 0.2323 0.0255 0.0041 -1.2004 -0.0066 -0.0008 0.0928 6 FE 1s 0.0003 0.0054 0.0001 -0.1003 -0.0020 0.0000 0.0754 0.0002 0.0000 -0.0084 7 FE 2px 0.0000 0.0003 -0.1580 0.0000 -0.0160 -0.0116 -0.0004 0.0028 0.0009 0.0001 8 FE 2px -0.0001 0.0018 -1.0479 0.0001 -0.1147 -0.0827 -0.0028 0.0205 0.0063 0.0007 9 FE 2px 0.0000 0.0009 -0.5518 -0.0001 -0.0376 -0.0665 -0.0011 -0.0068 -0.0074 -0.0002 10 FE 2px 0.0001 0.0004 -0.0007 -0.0007 0.2092 -0.0217 0.0051 -0.0910 -0.0435 -0.0027 11 FE 2px -0.0001 0.0000 0.0013 0.0018 0.0089 0.4353 0.0021 0.0948 0.0598 0.0024 12 FE 2pz 0.0000 0.1579 0.0003 -0.0048 -0.0003 0.0000 0.0143 0.0000 0.0000 0.0008 13 FE 2pz -0.0002 1.0474 0.0017 -0.0345 -0.0021 -0.0003 0.1021 -0.0001 -0.0001 0.0050 14 FE 2pz -0.0007 0.5549 0.0010 -0.0659 -0.0021 -0.0001 0.0957 0.0003 0.0000 -0.0071 15 FE 2pz 0.0050 -0.0208 -0.0008 0.3786 0.0140 0.0011 -0.6488 -0.0063 0.0004 0.1553 16 FE 2pz -0.0058 -0.0102 -0.0003 0.2312 0.0014 -0.0006 -0.0243 0.0004 0.0002 0.0073 17 FE 3d0 -0.0016 0.0003 0.0000 -0.0366 0.0027 -0.0004 -0.0974 0.0403 -0.0044 -1.2649 18 FE 3d0 -0.0016 0.0058 0.0001 -0.0282 0.0008 -0.0002 -0.0272 0.0117 -0.0009 -0.3863 19 FE 3d0 -0.0040 0.0131 0.0002 -0.3226 -0.0115 -0.0011 0.4997 0.0030 0.0000 -0.0743 20 FE 3d1+ -0.0001 0.0000 -0.0024 0.0006 -0.1236 0.1159 -0.0024 -0.5130 -1.1556 -0.0127 21 FE 3d1+ 0.0000 -0.0001 -0.0022 0.0007 -0.0692 0.1230 -0.0011 -0.1235 -0.3243 -0.0028 22 FE 3d1+ -0.0001 -0.0002 -0.0027 0.0013 -0.0725 0.4263 0.0000 0.1780 0.1229 0.0052 23 FE 3d2+ 0.0000 0.0000 0.0012 -0.0012 0.1444 -0.0800 0.0017 1.1520 -0.5028 0.0379 24 FE 3d2+ -0.0006 0.0001 0.0003 -0.0020 0.0779 -0.0841 0.0007 0.3042 -0.1546 0.0111 25 FE 3d2+ 0.0002 0.0001 0.0022 -0.0005 0.0555 0.0381 0.0014 -0.0309 0.0037 -0.0007 26 FE 4f0 0.0002 0.0005 0.0000 0.0012 -0.0002 0.0012 0.0036 0.0002 0.0002 -0.0009 27 FE 4f1+ 0.0000 0.0001 -0.0010 -0.0005 -0.0009 0.0003 0.0004 0.0003 -0.0001 0.0000 28 FE 4f2+ 0.0000 0.0003 0.0004 0.0007 -0.0028 -0.0011 -0.0006 0.0010 0.0000 0.0001 29 FE 4f3+ 0.0001 -0.0004 -0.0004 0.0012 0.0000 -0.0001 0.0034 0.0000 0.0000 -0.0007 30 O1 2pz -0.0006 -0.0022 -0.0040 0.1682 0.4563 -0.0080 0.2815 -0.1159 -0.0310 -0.0534 31 O1 2pz 0.0002 -0.0020 -0.0040 0.1377 0.3737 0.0311 0.2296 -0.1112 -0.0292 -0.0466 32 O1 2pz -0.0016 0.0024 -0.0008 -0.1812 0.0504 -0.2015 0.3529 -0.0652 -0.0454 -0.0423 33 O23 2pz -0.0015 -0.0044 0.0040 0.3433 -0.4693 0.0020 0.5364 0.1208 0.0296 -0.0969 34 O23 2pz 0.0001 -0.0037 0.0037 0.2805 -0.3846 -0.0363 0.4376 0.1151 0.0279 -0.0835 35 O23 2pz -0.0032 0.0049 0.0008 -0.3599 -0.0735 0.1984 0.7050 0.0700 0.0453 -0.0790 36 N1 1s -0.0021 0.0027 -0.0015 0.1164 -0.0004 0.1136 -0.0990 0.0197 0.0123 0.0083 37 N1 2px -0.0001 -0.0018 0.0009 -0.2835 0.0103 -0.2732 0.2459 -0.0533 -0.0438 -0.0175 38 N1 2px 0.0006 -0.0012 0.0020 -0.2735 -0.0359 -0.5212 0.2650 -0.1381 -0.0869 -0.0292 39 N1 2py -0.0001 -0.0032 0.0018 -0.4907 -0.0085 -0.4923 0.4250 -0.1000 -0.0533 -0.0308 40 N1 2py 0.0010 -0.0020 0.0025 -0.4723 0.0158 -0.4527 0.4617 -0.1240 -0.0757 -0.0472 41 N1 2pz -0.0001 -0.0024 0.0015 -0.3987 -0.0050 -0.4037 0.3299 -0.0768 -0.0527 -0.0375 42 N1 2pz 0.0018 -0.0052 0.0020 -0.4306 0.0085 -0.4847 0.4181 -0.1359 -0.0861 -0.0309 43 N2 1s -0.0010 0.0013 0.0015 0.0575 0.0042 -0.1136 -0.0502 -0.0201 -0.0123 0.0034 44 N2 2px 0.0002 0.0018 0.0020 0.2800 0.0163 -0.5628 -0.2489 -0.1151 -0.0680 0.0134 45 N2 2px -0.0003 0.0012 0.0032 0.2693 0.0156 -0.6527 -0.2703 -0.1797 -0.1090 0.0206 46 N2 2pz -0.0002 -0.0012 -0.0015 -0.1968 -0.0076 0.4035 0.1675 0.0786 0.0526 -0.0159 47 N2 2pz 0.0008 -0.0026 -0.0021 -0.2127 -0.0238 0.4843 0.2116 0.1377 0.0861 -0.0098 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1794 -0.1375 -0.1044 -0.0345 -0.0265 -0.0013 -0.0008 0.0698 0.0839 0.1358 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0148 0.0000 -0.0097 -0.0001 -0.0057 0.0307 0.0030 0.1692 -0.0004 0.0006 2 FE 1s -0.0296 0.0000 -0.0169 -0.0005 0.0021 0.0685 0.0066 0.3238 -0.0007 0.0011 3 FE 1s -0.0479 -0.0001 -0.0433 0.0008 -0.0721 0.0811 0.0087 0.6345 -0.0016 0.0018 4 FE 1s 0.4250 0.0011 0.5208 -0.0198 0.9602 0.6380 0.0459 -4.5240 0.0120 -0.0125 5 FE 1s -6.6721 0.0085 -7.7673 -0.1176 5.7993 -13.2772 -1.2644 1.2869 -0.0283 0.1005 6 FE 1s 0.9119 0.0051 -8.2338 -0.0821 3.3466 -4.5023 -0.4304 0.2894 -0.0012 0.0081 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0002 0.0028 0.0000 -0.0139 -0.0221 8 FE 2px 0.0000 -0.0182 0.0000 -0.0071 0.0000 -0.0018 0.0203 0.0000 -0.1018 -0.1621 9 FE 2px 0.0000 -0.0127 0.0000 -0.0321 -0.0009 0.0027 -0.0296 -0.0001 -0.0978 -0.1009 10 FE 2px 0.0008 0.1921 -0.0001 0.6201 0.0171 -0.0579 0.6379 0.0024 2.3656 1.6583 11 FE 2px 0.0030 4.1405 0.0030 2.3740 0.0727 -0.1812 2.0069 0.0119 0.8824 -2.5195 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0004 0.0103 0.0010 0.0122 0.0000 0.0001 13 FE 2pz -0.0360 0.0000 -0.0223 0.0000 -0.0028 0.0756 0.0071 0.0896 -0.0003 0.0006 14 FE 2pz 0.0227 0.0000 0.0173 0.0005 -0.0108 -0.0816 -0.0076 0.0342 -0.0002 0.0007 15 FE 2pz -0.3346 0.0003 -0.2466 -0.0023 0.0052 1.4072 0.1339 -1.4694 0.0055 -0.0163 16 FE 2pz 3.2999 -0.0038 5.0916 0.0664 -3.1855 7.9448 0.7501 -0.4491 0.0072 -0.0260 17 FE 3d0 -0.0345 0.0001 -0.0387 0.0018 -0.0791 0.0650 0.0065 -0.0190 0.0000 0.0001 18 FE 3d0 0.0029 0.0000 -0.0068 0.0009 -0.0435 -0.0168 -0.0013 -0.0264 -0.0001 0.0001 19 FE 3d0 0.5628 -0.0010 0.4794 0.0112 -0.3699 -2.2671 -0.2115 0.9364 -0.0015 -0.0034 20 FE 3d1+ 0.0001 -0.0497 -0.0001 0.0525 0.0013 -0.0006 0.0062 -0.0003 -0.0078 -0.0854 21 FE 3d1+ 0.0001 -0.0030 0.0000 0.0428 0.0011 0.0000 0.0006 -0.0003 -0.0009 0.0492 22 FE 3d1+ -0.0007 -0.6863 -0.0005 -0.5139 -0.0145 0.0190 -0.2133 0.0005 0.0756 0.0833 23 FE 3d2+ 0.0001 0.0078 0.0000 0.0891 0.0023 0.0016 -0.0170 -0.0007 -0.0026 0.0604 24 FE 3d2+ -0.0001 -0.0194 0.0000 0.0301 0.0008 0.0009 -0.0088 0.0027 -0.0026 0.0086 25 FE 3d2+ -0.0001 0.4682 0.0001 0.2327 0.0095 -0.0308 0.3551 0.0054 0.3100 -1.0714 26 FE 4f0 0.0001 -0.0001 0.0008 0.0009 0.0029 -0.0007 0.0004 -0.0001 -0.0002 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0007 0.0028 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0008 0.0003 -0.0020 -0.0004 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0007 0.0023 0.0002 -0.0003 0.0016 0.0007 -0.0001 30 O1 2pz -0.0284 -0.0585 -0.0012 0.0431 0.0785 0.0515 0.0945 0.0729 0.0538 -0.1196 31 O1 2pz -0.0428 -0.0728 -0.0078 0.0443 0.1253 0.1157 0.1343 0.0673 0.1444 -0.2807 32 O1 2pz 0.4388 -0.5571 0.3806 -0.7184 -0.7884 -0.8764 -1.1015 0.8719 -2.4631 1.0982 33 O23 2pz -0.0568 0.0584 -0.0024 -0.0498 0.1522 0.1274 -0.0790 0.1457 -0.0541 0.1203 34 O23 2pz -0.0858 0.0730 -0.0154 -0.0551 0.2455 0.2656 -0.1013 0.1339 -0.1447 0.2815 35 O23 2pz 0.8798 0.5531 0.7614 0.7763 -1.5093 -2.0306 0.8497 1.7705 2.4624 -1.1214 36 N1 1s -0.0501 -0.0115 -0.0335 0.0047 0.0266 0.1107 0.0223 0.0989 -0.0204 -0.0927 37 N1 2px 0.0053 0.1116 0.0083 -0.3602 -0.1016 -0.0527 -0.3014 -0.1394 0.3166 -0.0739 38 N1 2px 0.0005 0.0200 0.0059 -1.0641 -0.3579 -0.1702 -0.9370 -0.6529 1.5233 -0.0294 39 N1 2py 0.0095 -0.0927 0.0140 0.2531 -0.1502 -0.1270 -0.1122 -0.2422 -0.1052 0.0342 40 N1 2py 0.0020 -0.2814 0.0098 0.8233 -0.5385 -0.4103 -0.2886 -1.1314 -0.1970 0.6012 41 N1 2pz 0.1219 -0.0133 0.1832 -0.1736 0.3165 -0.3247 0.1631 -0.0777 -0.0754 0.0966 42 N1 2pz 0.0120 -0.0944 0.1735 -0.4645 0.9079 -0.8071 0.5669 -0.5755 -0.1915 1.0837 43 N2 1s -0.0250 0.0116 -0.0167 -0.0064 0.0129 0.0569 -0.0068 0.0491 0.0203 0.0930 44 N2 2px -0.0057 -0.0243 -0.0085 0.0306 0.0895 0.1007 -0.2268 0.1401 0.0669 -0.0056 45 N2 2px -0.0013 -0.2342 -0.0070 0.1528 0.3221 0.3138 -0.6513 0.6539 0.5875 0.5175 46 N2 2pz 0.0610 0.0127 0.0913 0.1627 0.1630 -0.1351 -0.2082 -0.0373 0.0763 -0.0974 47 N2 2pz 0.0056 0.0933 0.0857 0.4333 0.4662 -0.3136 -0.6745 -0.2796 0.1959 -1.0887 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1694 0.2089 0.2648 0.3374 0.3419 0.7406 0.7865 0.9690 1.2041 1.2166 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0460 0.0461 0.0003 0.1518 0.0061 0.0000 0.0105 -0.0008 0.0027 0.1224 2 FE 1s -0.1058 0.0555 0.0005 0.2964 0.0120 -0.0003 -0.0773 -0.0010 0.0066 0.3306 3 FE 1s -0.1002 0.3252 0.0023 0.6012 0.0239 0.0020 0.4897 -0.0054 0.0076 0.2227 4 FE 1s -0.5985 -3.9124 -0.0202 -3.6239 -0.1443 -0.0194 -3.6918 0.0279 -0.0568 -2.2397 5 FE 1s -27.0758 29.6516 -0.0006 -6.0138 -0.2541 0.0606 9.9524 -0.0009 -0.1146 -5.0984 6 FE 1s -2.2161 1.3981 -0.0049 -1.0416 -0.0427 -0.0020 -0.2628 0.0013 0.0055 0.3715 7 FE 2px 0.0000 0.0000 -0.0092 0.0014 -0.0332 -0.0261 0.0002 0.0059 -0.0047 0.0001 8 FE 2px -0.0003 0.0003 -0.0678 0.0100 -0.2456 -0.1968 0.0012 0.0447 -0.0361 0.0006 9 FE 2px 0.0001 0.0002 -0.0822 0.0092 -0.2198 0.1110 -0.0007 -0.0065 0.0806 -0.0016 10 FE 2px -0.0020 -0.0042 1.6316 -0.1893 4.5298 -0.8259 0.0044 -0.4830 -0.4738 0.0086 11 FE 2px -0.0082 0.0011 0.8778 -0.0791 1.8379 1.2168 -0.0074 0.0812 0.3784 -0.0071 12 FE 2pz -0.0112 0.0122 -0.0001 -0.0243 -0.0010 -0.0003 -0.0400 0.0002 -0.0002 -0.0061 13 FE 2pz -0.0822 0.0901 -0.0008 -0.1792 -0.0074 -0.0019 -0.3014 0.0013 -0.0013 -0.0460 14 FE 2pz -0.1572 0.0344 -0.0013 -0.2910 -0.0117 0.0006 0.0886 0.0006 -0.0039 -0.1718 15 FE 2pz 4.8087 0.7170 0.0378 6.8636 0.2770 0.0104 1.9338 -0.0256 0.0892 3.7851 16 FE 2pz 7.3518 -6.7120 0.0044 2.0623 0.0857 -0.0026 -0.5446 -0.0032 0.0165 0.5772 17 FE 3d0 0.0210 0.1119 -0.0004 -0.1973 -0.0081 -0.0010 -0.1409 -0.0013 0.0156 0.6899 18 FE 3d0 -0.0150 0.1524 0.0009 -0.0382 -0.0014 0.0025 0.2876 0.0070 -0.0451 -1.9589 19 FE 3d0 -2.5134 -8.2137 -0.0325 -2.1431 -0.0839 -0.0249 -3.9734 0.0082 0.0098 0.3775 20 FE 3d1+ 0.0002 0.0003 -0.1196 -0.0002 0.0063 0.2388 -0.0021 -0.3505 -0.7331 0.0146 21 FE 3d1+ 0.0003 0.0000 -0.0726 -0.0031 0.0943 -0.8066 0.0063 0.7862 1.6849 -0.0340 22 FE 3d1+ -0.0044 -0.0090 3.0887 0.1736 -4.6644 1.6173 -0.0121 -1.3121 -0.5774 0.0091 23 FE 3d2+ 0.0006 0.0000 -0.1417 -0.0011 0.0164 -0.1402 -0.0006 -0.7432 0.3248 -0.0093 24 FE 3d2+ -0.0005 0.0007 -0.1739 0.0048 -0.0010 0.4814 0.0006 1.6354 -0.7229 0.0200 25 FE 3d2+ -0.0106 -0.0104 4.9979 -0.0393 0.3430 0.0663 -0.0043 -2.0227 -0.0875 -0.0036 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0034 -0.0008 0.0003 -0.0037 0.0000 0.0003 -0.0180 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0004 -0.0064 0.0012 -0.0003 0.0020 0.0096 0.0000 28 FE 4f2+ -0.0003 0.0002 0.0023 0.0002 0.0064 -0.0019 0.0003 -0.0004 -0.0049 0.0001 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 0.0006 -0.0003 0.0003 0.0004 0.0003 0.0099 30 O1 2pz -0.0836 -0.0029 -0.0806 0.1544 -0.1537 -0.0622 0.0102 -0.0835 0.2004 -0.1330 31 O1 2pz -0.2011 -0.0302 -0.2142 0.3716 -0.4999 -0.0503 0.1863 0.0346 0.2382 0.3120 32 O1 2pz 1.9405 -4.2246 -2.1995 -0.2747 -0.3277 -0.5595 -2.2358 0.7568 0.0400 0.4940 33 O23 2pz -0.1667 -0.0065 0.0819 0.2897 0.1715 0.0623 0.0201 0.0823 -0.2086 -0.2520 34 O23 2pz -0.4015 -0.0623 0.2166 0.6793 0.5418 0.0532 0.3716 -0.0388 -0.2153 0.6381 35 O23 2pz 3.8564 -8.4590 2.1754 -0.6209 0.2965 0.5170 -4.4859 -0.7482 -0.0091 0.9833 36 N1 1s 0.0376 -0.0388 0.0045 -0.0352 0.0774 -0.1272 -0.1543 0.0007 -0.0258 -0.0150 37 N1 2px -0.0155 -0.1313 -0.1300 -0.1379 0.1030 0.0381 0.5692 0.1646 0.1919 0.2675 38 N1 2px 0.0126 -1.3038 -2.2710 0.5301 0.4092 -1.1054 -1.0748 0.4321 0.1384 0.1647 39 N1 2py -0.0271 -0.2291 0.1389 -0.2333 0.0008 0.7202 0.9804 -0.2730 0.3101 0.4613 40 N1 2py 0.0134 -2.2768 2.3913 0.9331 -0.3601 -0.7449 -1.8706 -0.5892 -0.1654 0.2923 41 N1 2pz 0.2400 0.0115 -0.0933 -0.1675 0.0963 0.5025 0.5568 0.1372 0.3030 -0.6858 42 N1 2pz 2.3523 1.9836 -0.9616 0.4567 0.8646 -1.0333 -0.9021 0.1500 -0.0856 0.4893 43 N2 1s 0.0191 -0.0196 -0.0048 -0.0127 -0.0794 0.1258 -0.0783 -0.0001 0.0252 -0.0083 44 N2 2px 0.0157 0.1320 0.0578 0.1308 0.0682 0.6324 -0.5733 -0.1504 0.3494 -0.2771 45 N2 2px -0.0092 1.3077 0.9358 -0.5339 -0.1739 -1.1778 1.0887 -0.2979 -0.0870 -0.1679 46 N2 2pz 0.1197 0.0056 0.0928 -0.0778 -0.1061 -0.4970 0.2831 -0.1377 -0.3204 -0.3322 47 N2 2pz 1.1713 0.9903 0.9789 0.2725 -0.8358 1.0249 -0.4613 -0.1465 0.0942 0.2405 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 1.2808 1.2929 1.2982 1.4509 1.4839 2.3104 2.3627 3.1354 5.0830 5.0979 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0015 -0.0699 -0.0031 -0.0157 0.0000 0.1210 0.0000 1.0194 -0.0006 0.0327 2 FE 1s -0.0033 -0.1613 -0.0072 0.0162 -0.0008 0.4715 0.0000 4.5243 -0.0028 0.1611 3 FE 1s -0.0054 -0.2624 -0.0113 -0.3360 0.0032 -0.3406 -0.0001 -5.0589 0.0029 -0.2175 4 FE 1s 0.0245 1.1747 0.0505 1.8144 -0.0135 -0.6913 0.0007 6.4417 -0.0025 0.4084 5 FE 1s 0.0714 3.3001 0.1421 -8.0744 0.0572 -10.1913 0.0071 -3.7728 -0.0020 0.4278 6 FE 1s 0.0164 0.8389 0.0380 -0.2790 0.0016 -0.9565 0.0008 0.2509 -0.0015 0.0605 7 FE 2px -0.0026 0.0002 -0.0041 0.0000 -0.0060 0.0002 0.2337 0.0000 0.0019 0.0018 8 FE 2px -0.0201 0.0018 -0.0315 -0.0003 -0.0478 0.0017 1.8822 -0.0001 0.0177 0.0174 9 FE 2px 0.0291 -0.0030 0.0590 0.0014 0.1884 -0.0022 -2.3479 0.0003 -0.0301 -0.0366 10 FE 2px -0.0321 0.0088 -0.2145 -0.0191 -2.7817 0.0026 2.8326 -0.0007 0.0714 0.2181 11 FE 2px -0.5668 0.0317 -0.4482 0.0011 0.2134 0.0009 0.8321 -0.0002 0.0109 -0.0114 12 FE 2pz 0.0000 -0.0009 -0.0001 -0.0385 0.0003 0.2276 -0.0002 -0.0330 -0.0001 -0.0023 13 FE 2pz 0.0002 -0.0077 -0.0007 -0.2992 0.0020 1.8292 -0.0018 -0.2749 -0.0005 -0.0214 14 FE 2pz 0.0028 0.1484 0.0067 0.2528 -0.0016 -2.2826 0.0022 0.5340 0.0005 0.0498 15 FE 2pz -0.0402 -1.9632 -0.0851 -1.0605 0.0069 3.7857 -0.0029 -4.2354 -0.0049 -0.4381 16 FE 2pz -0.0344 -1.7084 -0.0759 1.5134 -0.0104 3.0715 -0.0023 0.2244 0.0028 -0.1629 17 FE 3d0 -0.0080 -0.3935 -0.0169 0.3259 -0.0022 0.0344 0.0000 -0.1424 0.0006 -0.0227 18 FE 3d0 0.0230 1.1176 0.0480 -0.8895 0.0060 -0.2896 0.0001 0.6962 -0.0017 0.0907 19 FE 3d0 -0.0306 -1.5827 -0.0711 1.4626 -0.0098 -0.8015 0.0007 1.9694 -0.0004 0.1301 20 FE 3d1+ -0.1452 0.0021 -0.0137 -0.0006 -0.0729 -0.0001 0.0241 -0.0002 0.0081 0.0072 21 FE 3d1+ 0.4397 -0.0114 0.1401 0.0040 0.5734 0.0001 -0.1073 0.0004 -0.0165 -0.0358 22 FE 3d1+ -1.7016 0.0173 0.3260 0.0074 1.4624 -0.0009 -1.1136 0.0004 -0.0490 -0.1025 23 FE 3d2+ -0.1401 0.0014 0.0621 -0.0005 0.1270 0.0001 0.0096 0.0005 0.0005 -0.0044 24 FE 3d2+ 0.3076 0.0024 -0.2532 -0.0013 -0.6003 -0.0003 -0.0255 -0.0008 -0.0028 0.0227 25 FE 3d2+ -1.9650 0.0299 0.1816 -0.0076 -0.5568 0.0007 0.6546 0.0004 -0.0011 0.0498 26 FE 4f0 -0.0003 0.0088 -0.0001 -0.0296 0.0006 -0.0249 0.0004 0.0479 0.0316 -0.6664 27 FE 4f1+ 0.0021 0.0005 -0.0028 0.0005 0.0030 0.0005 -0.0130 0.0007 1.3447 0.2854 28 FE 4f2+ 0.0009 -0.0005 -0.0009 0.0000 -0.0296 0.0010 0.0087 0.0003 0.4352 -0.9008 29 FE 4f3+ 0.0008 -0.0062 0.0002 -0.0232 0.0003 -0.0041 0.0003 -0.0311 0.0361 0.8122 30 O1 2pz -0.0734 0.1869 -0.1298 0.5421 -0.8177 0.1074 -0.0314 0.0263 -0.0072 0.0262 31 O1 2pz 0.1633 -0.4638 0.3068 -0.9508 1.7116 -0.1321 -0.1929 -0.3962 0.0026 -0.1133 32 O1 2pz 0.6641 -0.0520 -0.5453 1.4117 -0.4583 0.4474 -0.7620 0.7894 -0.0062 0.0172 33 O23 2pz 0.0824 0.3496 0.1548 1.1008 0.8069 0.2152 0.0312 0.0527 0.0096 -0.0148 34 O23 2pz -0.1873 -0.8761 -0.3680 -1.9350 -1.6922 -0.2642 0.1931 -0.7936 -0.0081 0.0197 35 O23 2pz -0.6710 -0.1386 0.5391 2.8269 0.4290 0.8975 0.7614 1.5793 0.0076 0.0086 36 N1 1s 0.0134 0.0305 0.0171 0.0015 -0.0102 0.0111 -0.0002 -0.0107 -0.0068 -0.0853 37 N1 2px -1.0657 0.3860 -1.3538 -0.0208 0.3486 0.1222 -0.0036 -0.0084 -0.0007 -0.0156 38 N1 2px 1.6411 -0.5380 1.3413 0.1565 0.1180 0.1313 -0.1330 0.2533 0.0056 -0.0006 39 N1 2py 1.0484 0.5013 0.1395 -0.0403 -0.0674 0.2117 0.1176 -0.0144 -0.0052 -0.0152 40 N1 2py -1.3715 -0.7468 -0.0146 0.2647 -0.3063 0.2279 0.0661 0.4382 0.0047 0.0356 41 N1 2pz -0.6561 -1.2249 0.5796 0.2400 -0.0235 0.1524 0.0750 0.0093 0.0008 -0.0096 42 N1 2pz 0.9349 1.9031 -0.4324 0.2105 -0.3775 0.1159 0.1699 0.3301 0.0055 0.0324 43 N2 1s -0.0125 0.0168 -0.0151 0.0008 0.0102 0.0055 0.0001 -0.0052 0.0170 -0.0082 44 N2 2px 0.3580 -0.2829 -0.5983 0.0243 0.1160 -0.1221 0.1003 0.0084 -0.0056 0.0001 45 N2 2px -0.3414 0.4204 0.7183 -0.1574 -0.2031 -0.1315 -0.0090 -0.2527 0.0115 0.0207 46 N2 2pz 0.6218 -0.5884 -0.6621 0.1217 0.0217 0.0761 -0.0752 0.0046 0.0003 0.0006 47 N2 2pz -0.8810 0.9424 0.5614 0.1072 0.3743 0.0578 -0.1697 0.1652 -0.0080 -0.0345 Orbital 41 42 43 44 45 46 47 Energy 5.0988 5.1049 5.5239 5.6052 40.2837 40.3037 56.3849 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0272 -0.0144 0.0285 -0.0006 0.0031 0.0000 2.4046 2 FE 1s -0.1347 -0.0674 0.1576 -0.0030 -0.0387 0.0006 2.3552 3 FE 1s 0.1838 0.0760 -0.2709 0.0047 0.0844 -0.0013 -1.4121 4 FE 1s -0.3460 -0.1226 0.9807 -0.0141 -0.3074 0.0048 1.2405 5 FE 1s -0.3178 -0.7595 -2.7671 0.0238 -1.6023 0.0247 -1.0805 6 FE 1s -0.0475 -0.0807 -0.0973 0.0002 -0.1727 0.0027 0.0269 7 FE 2px 0.0022 0.0001 0.0000 -0.0014 0.0271 1.7591 0.0000 8 FE 2px 0.0200 0.0012 -0.0004 -0.0145 0.0174 1.1287 0.0000 9 FE 2px -0.0407 -0.0035 0.0006 0.0065 -0.0093 -0.6052 0.0000 10 FE 2px 0.2399 0.0255 0.0020 0.4776 0.0080 0.5188 0.0000 11 FE 2px -0.0189 -0.0056 0.0052 0.4400 0.0022 0.1409 0.0000 12 FE 2pz 0.0017 0.0031 -0.0159 0.0002 1.7583 -0.0271 -0.0145 13 FE 2pz 0.0154 0.0287 -0.1525 0.0020 1.1256 -0.0174 -0.0262 14 FE 2pz -0.0366 -0.0532 0.2835 -0.0037 -0.6047 0.0093 0.0606 15 FE 2pz 0.3593 0.1947 -1.4768 0.0201 0.8068 -0.0125 -0.6983 16 FE 2pz 0.1274 0.2339 0.6328 -0.0046 0.5105 -0.0079 0.1351 17 FE 3d0 0.0163 0.0306 -0.0385 0.0008 0.0060 -0.0001 -0.0175 18 FE 3d0 -0.0674 -0.1042 0.1823 -0.0032 -0.0548 0.0008 0.1008 19 FE 3d0 -0.1010 -0.0800 0.8281 -0.0106 -0.2049 0.0032 0.4026 20 FE 3d1+ 0.0081 0.0012 -0.0002 -0.0029 0.0001 0.0033 0.0000 21 FE 3d1+ -0.0395 -0.0059 0.0012 0.0571 -0.0003 -0.0175 0.0000 22 FE 3d1+ -0.1159 -0.0055 -0.0091 -0.9859 -0.0032 -0.2073 0.0000 23 FE 3d2+ -0.0052 -0.0008 0.0001 -0.0019 0.0000 0.0002 0.0000 24 FE 3d2+ 0.0263 0.0037 -0.0006 -0.0192 0.0000 -0.0010 0.0000 25 FE 3d2+ 0.0451 0.0080 0.0018 0.2126 0.0018 0.1178 0.0000 26 FE 4f0 0.4562 1.1558 -0.1053 0.0132 0.0037 -0.0001 -0.0038 27 FE 4f1+ 0.3313 -0.0041 -0.0075 0.0349 0.0000 0.0020 0.0000 28 FE 4f2+ -0.9900 -0.1390 0.0107 -0.0475 0.0000 -0.0017 0.0000 29 FE 4f3+ -0.8353 0.8010 0.0268 -0.0010 -0.0006 0.0001 0.0028 30 O1 2pz 0.0173 0.0326 -0.0017 0.0129 0.0056 -0.0012 0.0049 31 O1 2pz -0.0542 -0.0746 -0.0635 -0.0712 0.0065 -0.0396 -0.0710 32 O1 2pz 0.0003 0.0606 0.4657 -0.0742 0.0394 -0.1324 0.1757 33 O23 2pz -0.0386 0.0550 -0.0030 -0.0124 0.0113 0.0009 0.0098 34 O23 2pz 0.1610 -0.1141 -0.1280 0.0728 0.0149 0.0392 -0.1419 35 O23 2pz -0.0367 0.1164 0.9341 0.0593 0.0848 0.1304 0.3514 36 N1 1s 0.0324 0.0699 1.7086 1.2047 -0.0268 -0.0011 0.0080 37 N1 2px -0.0048 0.0083 0.0825 0.0327 0.0088 0.0010 0.0000 38 N1 2px 0.0021 -0.0151 -0.0219 0.1852 0.0242 -0.0223 0.0615 39 N1 2py 0.0065 0.0159 0.1433 0.1120 0.0153 0.0089 -0.0001 40 N1 2py 0.0254 -0.0173 -0.0423 -0.1007 0.0428 0.0202 0.1065 41 N1 2pz -0.0001 0.0177 0.1139 0.0841 0.0104 0.0056 0.0020 42 N1 2pz 0.0344 0.0254 -0.0498 0.0820 0.0194 0.0378 0.0575 43 N2 1s 0.0688 0.0525 0.8334 -1.2313 -0.0134 0.0017 0.0040 44 N2 2px -0.0143 -0.0112 -0.0806 0.1158 -0.0086 0.0086 0.0000 45 N2 2px 0.0286 0.0172 0.0233 0.0050 -0.0244 0.0075 -0.0615 46 N2 2pz 0.0069 0.0103 0.0555 -0.0857 0.0050 -0.0059 0.0010 47 N2 2pz -0.0423 0.0069 -0.0254 -0.0811 0.0088 -0.0382 0.0288 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1137 -0.7852 -0.7740 0.0000 0.0000 -0.1377 -0.0345 -0.0011 0.0110 0.0836 Occ. No. 2.0000 2.0000 2.0000 1.0142 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.1581 0.0198 -0.0019 -0.0010 -0.0023 -0.0025 -0.0010 -0.0028 0.0000 0.0141 2 FE 2py 1.0485 0.1415 -0.0134 -0.0073 -0.0168 -0.0184 -0.0074 -0.0205 -0.0002 0.1031 3 FE 2py 0.5514 0.0655 -0.0391 0.0081 0.0061 -0.0127 -0.0320 0.0298 -0.0005 0.0981 4 FE 2py 0.0001 -0.1759 -0.1256 0.0462 0.0771 0.1941 0.6198 -0.6429 0.0116 -2.3788 5 FE 2py -0.0014 -0.2245 0.3766 -0.0615 -0.0799 4.1390 2.3632 -2.0341 0.0193 -0.8666 6 FE 3d2- 0.0011 0.0619 0.1070 -0.3951 1.2069 -0.0078 -0.0852 -0.0161 -0.0002 -0.0026 7 FE 3d2- 0.0003 0.0178 0.1015 -0.1196 0.3076 0.0194 -0.0293 -0.0085 -0.0001 -0.0028 8 FE 3d2- 0.0024 0.0682 -0.0046 0.0035 -0.0311 -0.4692 -0.2281 0.3578 -0.0014 0.3098 9 FE 3d1- 0.0014 0.0393 0.1288 1.2077 0.4116 -0.0474 0.0502 -0.0065 0.0002 0.0078 10 FE 3d1- 0.0018 -0.0044 0.1320 0.3218 0.0920 -0.0022 0.0421 -0.0009 0.0002 0.0008 11 FE 3d1- 0.0030 -0.1456 0.4131 -0.1305 -0.1496 -0.6857 -0.5168 0.2190 -0.0041 -0.0767 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0009 -0.0005 -0.0033 -0.0020 13 FE 4f2- 0.0005 -0.0029 -0.0007 0.0001 0.0010 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0006 0.0001 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0067 0.6892 0.4162 -0.0641 -0.1680 0.1012 -0.0778 0.1560 -0.0015 0.0915 16 O23 2pz -0.0066 0.5979 0.2861 -0.0617 -0.1641 0.1266 -0.0822 0.2156 -0.0020 0.2460 17 O23 2pz -0.0017 -0.0863 0.3569 -0.0832 -0.0949 0.9622 1.2719 -1.7803 0.0208 -4.2574 18 N1 1s 0.0026 -0.0934 0.1743 -0.0216 -0.0282 -0.0203 0.0102 -0.0212 0.0000 0.0361 19 N1 2px -0.0019 0.2426 -0.4316 0.0560 0.0848 -0.0924 0.2499 0.0957 -0.4468 0.1044 20 N1 2px -0.0027 0.2004 -0.4110 0.0782 0.1061 -0.2808 0.8110 0.2354 -1.4969 0.1923 21 N1 2py -0.0031 0.4014 -0.7451 0.1081 0.1416 0.0056 -0.0746 0.4144 0.2548 -0.1952 22 N1 2py -0.0050 0.5140 -0.9164 0.1807 0.2404 -0.3030 -0.1353 1.2167 0.8570 -1.2961 23 N1 2pz -0.0027 0.3423 -0.6139 0.0927 0.1114 -0.0219 -0.2908 -0.3338 0.0020 0.1299 24 N1 2pz -0.0037 0.3864 -0.7526 0.1547 0.1995 -0.1612 -0.7754 -1.1043 0.0085 0.3258 25 N2 2py 0.0001 -0.0093 0.0011 0.0056 -0.0027 0.0822 -0.2512 0.1181 -0.2594 -0.1889 26 N2 2py -0.0003 0.0839 -0.1026 0.0226 0.0283 0.0896 -0.7620 0.3836 -0.8685 -0.8184 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.1351 0.2644 0.3408 0.7401 0.9701 1.2041 1.2523 1.2808 1.2981 1.4837 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0221 0.0092 0.0333 -0.0262 -0.0058 -0.0047 0.0000 -0.0025 0.0042 0.0060 2 FE 2py 0.1625 0.0681 0.2461 -0.1970 -0.0443 -0.0361 0.0003 -0.0194 0.0322 0.0479 3 FE 2py 0.1004 0.0820 0.2182 0.1119 0.0062 0.0806 -0.0004 0.0278 -0.0601 -0.1886 4 FE 2py -1.6587 -1.6356 -4.5222 -0.8313 0.4867 -0.4687 0.0004 -0.0283 0.2165 2.7817 5 FE 2py 2.5187 -0.8836 -1.8429 1.2160 -0.0854 0.3759 0.0068 -0.5564 0.4626 -0.2140 6 FE 3d2- 0.0584 -0.1370 0.0163 0.1373 -0.7327 -0.3240 -0.0012 0.1415 0.0588 0.1268 7 FE 3d2- 0.0083 -0.1732 -0.0007 -0.4793 1.6349 0.7297 0.0022 -0.3169 -0.2471 -0.6021 8 FE 3d2- -1.0670 4.9998 0.3375 -0.0691 -2.0209 0.0849 -0.0152 1.9706 0.1342 -0.5550 9 FE 3d1- 0.0825 0.1160 -0.0067 0.2362 0.3488 -0.7239 0.0009 -0.1417 0.0172 0.0729 10 FE 3d1- -0.0502 0.0710 -0.0932 -0.8086 -0.7936 1.6848 -0.0032 0.4328 -0.1509 -0.5740 11 FE 3d1- -0.0743 -3.0796 4.6710 1.6248 1.3103 -0.5806 0.0126 -1.7071 -0.2855 -1.4632 12 FE 4f3- 0.0017 -0.0023 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0013 -0.0009 -0.0008 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0003 0.0050 -0.0003 -0.0012 -0.0016 -0.0297 14 FE 4f1- 0.0017 -0.0006 0.0062 0.0010 -0.0023 0.0090 0.0000 0.0022 0.0020 -0.0029 15 O23 2pz -0.2085 -0.1405 -0.2764 0.1075 -0.1434 -0.3541 -0.0020 0.1286 -0.2430 -1.4096 16 O23 2pz -0.4901 -0.3734 -0.8895 0.0882 0.0654 -0.3983 0.0039 -0.2839 0.5754 2.9532 17 O23 2pz 1.9321 -3.7952 -0.5449 0.9460 1.3016 -0.0513 0.0058 -1.1767 -0.9139 -0.7774 18 N1 1s 0.1605 -0.0086 -0.1367 -0.2187 -0.0001 -0.0441 -0.0003 0.0215 -0.0278 0.0177 19 N1 2px -0.0371 -0.1408 -0.0105 0.7144 0.2694 0.3068 -1.4104 1.0236 -0.1354 0.0675 20 N1 2px -0.6125 -2.3907 0.4050 -0.7325 0.5919 -0.1741 1.0098 -1.3492 0.0090 0.3038 21 N1 2py 0.0334 -0.0333 -0.1208 0.8587 0.1439 0.5365 0.8138 0.1626 1.2292 -0.2716 22 N1 2py -0.6686 -0.4884 0.0782 -1.9464 0.2545 -0.0621 -0.5833 0.0448 -1.3855 0.2329 23 N1 2pz -0.1703 0.1603 -0.1792 0.8633 -0.2433 0.5417 0.0051 -1.1239 -1.0727 0.0379 24 N1 2pz -1.8881 1.6845 -1.4624 -1.7830 -0.2500 -0.1521 -0.0095 1.5781 0.8606 0.6507 25 N2 2py 0.0480 0.1055 -0.0514 -0.1888 -0.1610 0.0040 -0.8000 -0.8245 0.7417 -0.1946 26 N2 2py 0.1941 1.8269 -0.3118 -0.3392 -0.3857 0.1187 0.5643 1.2045 -0.7075 -0.1464 Orbital 21 22 23 24 25 26 Energy 2.3576 5.0828 5.0883 5.1023 5.6046 40.2981 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.2336 -0.0019 -0.0011 0.0028 -0.0014 1.7593 2 FE 2py -1.8817 -0.0175 -0.0105 0.0261 -0.0145 1.1288 3 FE 2py 2.3481 0.0265 0.0188 -0.0536 0.0065 -0.6053 4 FE 2py -2.8351 -0.0750 -0.0433 0.3228 0.4773 0.5189 5 FE 2py -0.8330 -0.0014 -0.0166 -0.0214 0.4401 0.1409 6 FE 3d2- 0.0097 0.0000 0.0008 0.0069 0.0019 -0.0002 7 FE 3d2- -0.0256 -0.0001 -0.0038 -0.0354 0.0192 0.0010 8 FE 3d2- 0.6553 -0.0026 0.0124 -0.0660 -0.2126 -0.1178 9 FE 3d1- -0.0243 -0.0067 -0.0047 0.0104 -0.0029 0.0033 10 FE 3d1- 0.1075 0.0153 0.0099 -0.0529 0.0572 -0.0175 11 FE 3d1- 1.1146 0.0505 0.0198 -0.1556 -0.9858 -0.2074 12 FE 4f3- -0.0009 -0.8169 1.1532 -0.0551 0.0046 0.0000 13 FE 4f2- 0.0086 0.2813 0.2641 1.3607 0.0454 0.0016 14 FE 4f1- 0.0135 -1.1196 -0.7750 0.3815 0.0337 0.0020 15 O23 2pz -0.0545 -0.0077 -0.0090 -0.0582 -0.0220 0.0019 16 O23 2pz -0.3345 -0.0066 0.0075 0.2126 0.1240 0.0683 17 O23 2pz -1.3210 0.0023 -0.0255 -0.0293 0.1199 0.2282 18 N1 1s 0.0003 0.0263 0.0068 -0.0687 2.1176 -0.0025 19 N1 2px -0.1180 0.0003 0.0093 -0.0049 0.1135 0.0091 20 N1 2px -0.0661 0.0063 -0.0270 0.0417 -0.1011 0.0209 21 N1 2py -0.1326 0.0092 0.0001 -0.0181 0.1645 0.0117 22 N1 2py 0.0565 -0.0222 0.0025 0.0443 0.0684 0.0022 23 N1 2pz -0.1304 0.0011 -0.0014 -0.0105 0.1476 0.0100 24 N1 2pz -0.2942 -0.0212 0.0013 0.0925 0.1410 0.0659 25 N2 2py 0.0359 -0.0032 0.0027 -0.0056 -0.0160 -0.0021 26 N2 2py 0.0856 0.0071 -0.0082 -0.0115 0.1216 -0.0170 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4882 0.4821 0.9602 1.8296 3.6561 0.1253 0.0626 2px 4.2709 0.0000 0.0000 1.5289 3.6488 1.1548 2.4111 2pz 4.7724 0.0000 0.0000 1.6530 3.3185 2.4519 1.2250 3d0 2.9643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2768 0.0000 0.0000 1.9196 3.2565 3.5978 -0.0345 3d2- 2.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7526 0.4821 0.9602 6.9311 13.8800 7.3299 3.6641 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00409230 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00295847 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.33625275 0.00000000 0.00000000 -214.32993219 0.00000000 -452.79978322 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.29012375 0.00000000 0.00000000 -30.29216060 0.00000000 3.99801514 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.22860495 0.00000000 0.00000000 119.23808580 0.00000000 -238.46669075 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.14305102 0.00000000 0.00000000 -17.14610630 0.00000000 34.28915732 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.04039867 0.01344847 0.76219844 0.00000396 0.00269147 0.76019789 symmetry species 2 0.76529648 -0.00214159 0.75880110 symmetry species 3 0.76442859 -0.00270288 0.75942860 -0.00504178 0.00018957 0.94681580 symmetry species 4 0.75725505 -0.00212899 0.76597672 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0005 0.0049 0.0086 0.0049 0.0091 0.0008 0.0005 2px 0.0011 0.0000 0.0000 0.0060 0.0156 0.0103 0.0220 2pz -0.0055 0.0000 0.0000 0.0267 0.0431 0.0188 0.0108 3d0 0.8997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.4428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0009 0.0000 0.0000 0.0077 0.0131 0.0278 0.0004 3d2- 1.4958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.4537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 6.7688 0.0049 0.0086 0.0454 0.0809 0.0577 0.0337 Total electronic charge= 7.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4884 0.4816 0.9587 1.8294 3.6556 0.1253 0.0626 2px 4.2711 0.0000 0.0000 1.5282 3.6584 1.1553 2.4112 2pz 4.7730 0.0000 0.0000 1.6524 3.3174 2.4524 1.2254 3d0 1.9720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.6897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.7881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2768 0.0000 0.0000 1.9196 3.2600 3.5976 -0.0345 3d2- 2.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7435 0.4816 0.9587 6.9296 13.8914 7.3306 3.6647 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01868548 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01755164 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.55741349 0.00000000 0.00000000 -214.50314517 0.00000000 -452.45062586 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.51128449 0.00000000 0.00000000 -30.46537359 0.00000000 4.34717251 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.91947202 0.00000000 0.00000000 119.00087451 0.00000000 -237.92034653 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.45218395 0.00000000 0.00000000 -17.38331759 0.00000000 34.83550155 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.71937646 -0.00508386 0.56079419 -0.00460160 -0.37523638 0.15719392 symmetry species 2 0.78366393 0.00194813 0.78656145 symmetry species 3 0.82017750 -0.05094462 0.86479727 0.00036451 -0.00294382 0.73824086 symmetry species 4 0.78432519 0.00190331 0.78486922 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0005 0.0053 0.0101 0.0042 0.0092 0.0008 0.0004 2px 0.0000 0.0000 0.0000 0.0059 0.0069 0.0120 0.0204 2pz -0.0040 0.0000 0.0000 0.0280 0.0431 0.0184 0.0104 3d0 1.4486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.4904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0009 0.0000 0.0000 0.0079 0.0135 0.0267 0.0004 3d2- 1.5291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.5092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 6.7762 0.0053 0.0101 0.0461 0.0727 0.0579 0.0317 Total electronic charge= 7.000000 Mulliken population Analysis for root number: 3 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4884 0.4869 0.9613 1.8352 3.6586 0.1255 0.0628 2px 4.2715 0.0000 0.0000 1.5351 3.6492 1.1560 2.4245 2pz 4.7730 0.0000 0.0000 1.6552 3.3186 2.4553 1.2313 3d0 1.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.4682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2768 0.0000 0.0000 1.9196 3.2589 3.6036 -0.0345 3d2- 2.1352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.6969 0.4869 0.9613 6.9451 13.8853 7.3404 3.6841 Total electronic charge= 63.000000 Expectation values of various properties for root number: 3 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01034317 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00920934 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.15503504 0.00000000 0.00000000 -214.45137760 0.00000000 -453.12319944 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.10890604 0.00000000 0.00000000 -30.41360602 0.00000000 3.67459893 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.63225348 0.00000000 0.00000000 119.68773964 0.00000000 -238.31999312 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.73940249 0.00000000 0.00000000 -16.69645246 0.00000000 34.43585496 Spin density matrix for root number: 3 -------------------------------------- symmetry species 1 0.71619069 -0.00908679 0.16628314 0.00516825 0.37343354 0.55772523 symmetry species 2 0.78251182 0.00146201 0.78540438 symmetry species 3 0.87985976 0.05148100 0.81110968 0.00423059 0.00235101 0.73415315 symmetry species 4 0.78333996 0.00148652 0.78342217 Mulliken spin population Analysis for root number: 3 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0005 0.0010 0.0078 0.0009 0.0075 0.0007 0.0003 2px 0.0015 0.0000 0.0000 0.0013 0.0158 0.0089 0.0156 2pz -0.0040 0.0000 0.0000 0.0284 0.0429 0.0165 0.0069 3d0 1.4411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.8171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.5121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0009 0.0000 0.0000 0.0079 0.0078 0.0270 0.0004 3d2- 1.5271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.5067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 6.8022 0.0010 0.0078 0.0386 0.0741 0.0532 0.0231 Total electronic charge= 7.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.18 0.00 - Input processing : 0.17 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.01 0.00 2) Wave function optimization : 1194.50 0.94 - transformation section : 1105.86 0.87 . AO=>MO integral transformation : 344.07 0.27 . Fock-matrix generation : 280.31 0.22 - CI optimization : 69.60 0.05 . construct Hdiag : 0.03 0.00 . construct Hsel : 58.64 0.05 . Davidson diagonalization : 5.61 0.00 .. sigma vector generation : 4.32 0.00 .. HCSCE : 0.22 0.00 .. page_in/page_out : 0.15 0.00 . density matrix generation : 4.70 0.00 - orbital optimization : 18.95 0.01 3) Output section : 72.49 0.06 - Create/update the file RELAX : 66.35 0.05 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 6.13 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 1267.17 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 180.57 16.00 2889.12 19.00 3430.84 15 JOBIPH 720.96 148.00 656.91 382.00 4130.80 20 JOBOLD 78.29 27.00 78.23 0.00 0.00 27 TEMP02 312.43 204.00 2197.78 71.00 764.91 32 RELAX 132.09 1.00 0.43 21.00 138.59 33 COMFILE 2842.51 14.00 2836.73 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 21471.00 5496336.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 21885.00 5505086.10 493.00 8465.15 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Mon Feb 3 16:08:44 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 72-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/72-/molcas/72-.OneInt Making symbolic link JOBIPH /work1/yannick/Fer/C2V/72-/molcas/72-.JobIph Making symbolic link JOBMIX /work1/yannick/Fer/C2V/72-/molcas/72-.JobMix Making symbolic link PT2ORB /work1/yannick/Fer/C2V/72-/molcas/72-.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fer/C2V/72-/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fer/C2V/72-/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fer/C2V/72-/molcas/72-.ComFile Making symbolic link ORDINT /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/72-/molcas/72-.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fer/C2V/72-/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fer/C2V/72-/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/72-/molcas/72-.molcas_info Existing file returncode --- Start Module: caspt2 at Mon Feb 3 16:08:45 CET 2003 Input File: yannick.temp_interpret.23574 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 16:08:45 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 15:51:54 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 3.5 State symmetry 1 Number of configuration state fnc. 108 Number of root(s) available 3 This is a MULTISTATE CASSCF reference Number of CI roots used 3 These are: 1 2 3 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 475000 Total, for PRPCTL : 1301179 ---------------------------------------------------------------------------- ---- Available workspace now: 33547455 Approximate needs (provisional guess only): Needed for POLY3: 356420 MKRHS: 452850 SIGMA: 799688 PRPCTL: 1301179 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6847 -3.1196 -3.1165 -1.5520 -1.5354 -0.9677 -0.9077 -0.8238 -0.7964 -0.7469 1 FE 1s 0.6130 -0.0006 -0.0001 -0.0392 0.0025 -0.0816 -0.0012 -0.0530 -0.0002 0.0000 2 FE 1s 1.0869 -0.0017 -0.0001 -0.0817 0.0053 -0.1755 -0.0027 -0.0957 -0.0004 -0.0001 3 FE 1s 0.7212 0.0010 0.0001 -0.0659 0.0042 -0.1430 -0.0022 -0.1649 -0.0006 0.0000 4 FE 1s 0.0237 0.0032 0.0002 0.1717 -0.0116 0.2435 0.0048 0.0381 0.0003 -0.0009 5 FE 1s -0.0081 -0.0026 -0.0002 -0.0134 0.0012 -0.0568 -0.0013 0.0254 0.0001 0.0006 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0003 0.0120 0.0002 0.0472 0.0002 -0.0001 7 FE 2px 0.0000 -0.0007 0.1579 -0.0006 -0.0090 -0.0001 0.0129 0.0000 -0.0116 0.0044 8 FE 2px 0.0001 -0.0044 1.0474 -0.0040 -0.0629 -0.0010 0.0920 -0.0001 -0.0832 0.0318 9 FE 2px 0.0000 -0.0023 0.5510 -0.0013 -0.0196 -0.0005 0.0315 0.0002 -0.0661 0.0488 10 FE 2px 0.0001 -0.0003 0.0052 0.0031 0.0467 0.0013 -0.0743 -0.0002 0.1083 -0.0592 11 FE 2px 0.0001 0.0000 0.0002 -0.0002 -0.0027 0.0001 -0.0052 -0.0005 0.2233 -0.2119 12 FE 2pz 0.0000 -0.1572 -0.0006 0.0099 -0.0006 0.0152 0.0002 -0.0169 0.0000 0.0001 13 FE 2pz 0.0002 -1.0424 -0.0043 0.0689 -0.0044 0.1081 0.0013 -0.1206 -0.0001 0.0004 14 FE 2pz 0.0010 -0.5537 -0.0024 0.0272 -0.0016 0.0305 0.0000 -0.1050 0.0000 0.0002 15 FE 2pz -0.0010 -0.0057 0.0003 -0.0643 0.0040 -0.0415 -0.0002 0.2934 0.0001 -0.0011 16 FE 2pz 0.0010 0.0026 0.0001 0.0105 -0.0008 0.0441 0.0012 0.1798 0.0000 -0.0006 17 FE 3d0 0.0019 0.0018 0.0000 0.0031 0.0000 0.0457 -0.0001 -0.0082 -0.0019 -0.0003 18 FE 3d0 0.0017 0.0047 0.0000 0.0053 -0.0003 0.0330 0.0002 0.0130 -0.0008 -0.0001 19 FE 3d0 0.0002 -0.0080 -0.0005 0.0110 -0.0005 0.0001 0.0001 0.0269 0.0005 0.0006 20 FE 3d1+ 0.0000 0.0000 0.0016 -0.0020 -0.0330 -0.0013 0.1259 -0.0007 0.0539 -0.0823 21 FE 3d1+ -0.0001 0.0001 0.0010 -0.0019 -0.0300 -0.0007 0.0621 -0.0003 0.0661 -0.0885 22 FE 3d1+ 0.0001 0.0001 0.0016 -0.0002 0.0009 -0.0009 0.0280 -0.0006 0.1463 -0.1425 23 FE 3d2+ 0.0001 0.0001 -0.0011 0.0014 0.0219 0.0011 -0.0479 0.0002 -0.0961 -0.0366 24 FE 3d2+ 0.0007 -0.0001 -0.0006 0.0007 0.0176 -0.0004 -0.0192 -0.0006 -0.0846 -0.0113 25 FE 3d2+ -0.0002 0.0000 0.0014 0.0004 0.0075 0.0006 -0.0470 0.0003 -0.1737 0.1471 26 FE 4f0 -0.0003 -0.0010 0.0000 0.0010 -0.0001 -0.0001 0.0001 -0.0009 0.0010 -0.0007 27 FE 4f1+ 0.0000 -0.0001 0.0011 0.0000 0.0010 0.0000 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 -0.0001 -0.0017 0.0001 0.0023 0.0009 0.0011 0.0038 29 FE 4f3+ -0.0001 0.0004 0.0004 0.0013 -0.0001 0.0007 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0002 0.0005 -0.0001 0.0726 0.0952 -0.1296 0.1892 0.0252 0.0094 0.0411 31 H1 1s -0.0005 0.0007 -0.0005 0.0010 0.0121 -0.0501 0.0807 0.0488 0.0928 -0.0521 32 H2 1s 0.0005 0.0009 0.0001 0.1264 -0.1079 -0.2517 -0.1937 0.0513 -0.0095 -0.0412 33 H2 1s -0.0011 0.0013 0.0005 0.0001 -0.0122 -0.0961 -0.0820 0.0983 -0.0924 0.0525 34 O1 1s -0.0005 -0.0030 -0.0037 -0.2736 -0.3445 -0.0083 0.0562 0.0265 0.0283 0.0102 35 O1 1s -0.0002 0.0041 0.0061 0.3149 0.4052 0.0210 -0.0999 -0.0305 0.0113 -0.1011 36 O1 2px -0.0005 -0.0032 -0.0036 0.0163 0.0315 -0.2701 0.3942 0.0615 0.0306 0.0739 37 O1 2px -0.0001 -0.0039 -0.0023 0.0064 0.0052 -0.2171 0.3280 0.0259 -0.0077 0.0888 38 O1 2px 0.0017 -0.0003 -0.0002 0.0236 0.0116 -0.0160 0.0625 -0.0262 -0.1071 0.1014 39 O23 1s -0.0012 -0.0063 0.0038 -0.4779 0.3919 -0.0137 -0.0560 0.0533 -0.0281 -0.0100 40 O23 1s -0.0001 0.0076 -0.0054 0.5492 -0.4604 0.0381 0.1004 -0.0618 -0.0122 0.1004 41 O23 2px 0.0006 0.0033 -0.0008 -0.0130 0.0226 0.2628 0.0994 -0.0622 0.4311 0.6011 42 O23 2px 0.0003 0.0037 0.0017 -0.0057 0.0047 0.2116 0.0897 -0.0268 0.3226 0.5313 43 O23 2px -0.0018 0.0004 0.0002 -0.0224 0.0094 0.0147 0.0130 0.0269 -0.2003 0.3297 44 O23 2py 0.0009 0.0055 -0.0037 -0.0230 0.0263 0.4539 0.4087 -0.1086 -0.2133 -0.2611 45 O23 2py 0.0003 0.0064 -0.0031 -0.0100 0.0043 0.3655 0.3368 -0.0469 -0.1950 -0.2034 46 O23 2py -0.0028 0.0005 -0.0004 -0.0387 0.0133 0.0256 0.0646 0.0456 -0.0072 -0.0730 47 N1 1s 0.0020 -0.0023 0.0016 0.0040 -0.0011 0.0262 0.0070 0.1517 0.0868 -0.0719 48 N1 2px 0.0001 0.0018 -0.0008 -0.0060 0.0018 -0.0594 -0.0169 -0.3634 -0.2141 0.1718 49 N1 2px -0.0009 0.0011 -0.0033 -0.0046 -0.0137 -0.0429 -0.0030 -0.2987 -0.3450 0.2906 50 N1 2py 0.0002 0.0032 -0.0018 -0.0106 0.0010 -0.1028 -0.0281 -0.6290 -0.3827 0.3164 51 N1 2py -0.0015 0.0019 -0.0012 -0.0065 0.0046 -0.0743 -0.0360 -0.5173 -0.4020 0.3183 52 N1 2pz 0.0002 0.0024 -0.0015 -0.0094 0.0010 -0.0846 -0.0218 -0.5026 -0.3189 0.2533 53 N1 2pz -0.0020 0.0066 -0.0015 -0.0059 -0.0001 -0.0825 -0.0266 -0.6235 -0.3383 0.2933 54 N2 1s 0.0010 -0.0012 -0.0016 0.0021 0.0007 0.0132 -0.0060 0.0762 -0.0864 0.0716 55 N2 2px -0.0002 -0.0018 -0.0020 0.0062 0.0006 0.0600 -0.0284 0.3651 -0.4368 0.3582 56 N2 2px 0.0007 -0.0011 -0.0027 0.0037 -0.0036 0.0438 -0.0296 0.3012 -0.5198 0.4199 57 N2 2pz 0.0001 0.0012 0.0015 -0.0048 0.0000 -0.0427 0.0186 -0.2525 0.3175 -0.2520 58 N2 2pz -0.0009 0.0034 0.0019 -0.0030 0.0006 -0.0421 0.0232 -0.3133 0.3367 -0.2921 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.7807 -1.0319 -0.9788 -0.1868 -0.1548 -0.1420 -0.0889 -0.0702 -0.0402 -0.0108 1 FE 1s -0.0027 0.0003 -0.0003 -0.0349 0.0001 0.0158 -0.0535 -0.0003 0.0002 0.0029 2 FE 1s -0.0048 0.0008 -0.0007 -0.0827 0.0001 0.0268 -0.1224 -0.0006 0.0004 0.0086 3 FE 1s -0.0074 0.0001 -0.0002 -0.0567 0.0003 0.0649 -0.1084 -0.0005 0.0003 -0.0020 4 FE 1s 0.0637 -0.0011 0.0028 0.5340 -0.0009 -0.1117 1.0409 0.0032 -0.0016 -1.0626 5 FE 1s -0.0114 0.0003 -0.0009 0.0434 0.0020 0.7950 2.6154 0.0128 -0.0059 -0.3551 6 FE 1s -0.0032 0.0000 0.0000 0.9472 0.0010 -0.4347 -1.7743 -0.0072 0.0027 0.3789 7 FE 2px 0.0000 0.0009 0.0024 0.0000 0.0055 0.0000 0.0000 0.0048 0.0017 -0.0001 8 FE 2px -0.0001 0.0065 0.0175 -0.0001 0.0403 -0.0001 -0.0003 0.0351 0.0120 -0.0009 9 FE 2px 0.0000 0.0046 -0.0111 0.0000 -0.0188 0.0002 -0.0002 0.0268 0.0142 -0.0003 10 FE 2px 0.0001 -0.0209 0.0067 -0.0002 0.5448 -0.0038 0.0059 -1.0378 0.1453 0.0067 11 FE 2px 0.0003 -0.0107 0.0761 0.0022 -1.9002 0.0100 -0.0096 1.4322 -0.7776 -0.0236 12 FE 2pz 0.0020 0.0000 0.0000 0.0003 0.0000 -0.0052 0.0031 0.0000 0.0000 -0.0091 13 FE 2pz 0.0144 0.0000 0.0000 0.0018 -0.0002 -0.0380 0.0224 0.0000 0.0001 -0.0665 14 FE 2pz 0.0039 0.0000 0.0001 0.0461 0.0001 0.0208 0.0709 0.0003 -0.0001 -0.0269 15 FE 2pz -0.0337 0.0001 -0.0005 -0.4252 -0.0017 -0.4635 -0.7052 -0.0019 0.0017 1.0320 16 FE 2pz 0.0148 -0.0002 0.0001 0.4293 0.0100 2.3332 0.5357 -0.0026 -0.0056 -3.0010 17 FE 3d0 1.1950 -0.0059 0.0016 -0.0212 -0.0002 -0.0312 -0.0296 -0.0002 -0.0005 -0.1246 18 FE 3d0 0.4025 -0.0008 0.0001 -0.0188 -0.0001 -0.0040 -0.0332 -0.0003 -0.0004 -0.1300 19 FE 3d0 0.0388 0.0004 -0.0001 0.0893 -0.0011 -0.3715 0.3516 0.0033 0.0024 1.4424 20 FE 3d1+ -0.0003 -0.4242 -1.1724 0.0002 0.0092 -0.0002 0.0005 -0.0453 0.0944 -0.0008 21 FE 3d1+ -0.0002 -0.1362 -0.3566 0.0001 -0.0332 0.0001 -0.0001 0.0427 0.0317 -0.0005 22 FE 3d1+ -0.0002 -0.0131 0.0993 -0.0007 0.2573 -0.0009 -0.0006 0.1903 -0.0995 0.0079 23 FE 3d2+ -0.0053 -1.1598 0.4488 -0.0001 0.0264 0.0002 -0.0003 0.0639 0.0472 -0.0003 24 FE 3d2+ -0.0026 -0.3584 0.1327 0.0000 0.0180 0.0000 0.0001 -0.0335 0.0518 -0.0006 25 FE 3d2+ -0.0003 0.0192 -0.1257 0.0000 -0.0869 0.0009 -0.0035 0.9293 -0.3972 0.0104 26 FE 4f0 -0.0025 0.0001 0.0002 -0.0009 0.0001 0.0007 -0.0015 0.0006 0.0005 0.0041 27 FE 4f1+ 0.0000 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0004 0.0003 28 FE 4f2+ -0.0001 -0.0005 0.0008 0.0001 0.0000 -0.0003 0.0000 -0.0010 -0.0026 -0.0006 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0208 0.0011 0.0367 0.0148 -0.0043 -0.0218 0.0418 -0.0372 0.0454 -0.0002 31 H1 1s 0.0066 -0.0064 0.0639 -0.0614 -0.0757 0.0314 -0.1815 0.3691 -0.2487 -0.1099 32 H2 1s 0.0414 -0.0014 -0.0366 0.0295 0.0038 -0.0433 0.0827 0.0376 -0.0450 0.0002 33 H2 1s 0.0130 0.0064 -0.0642 -0.1234 0.0752 0.0616 -0.3590 -0.3739 0.2511 -0.2152 34 O1 1s 0.0064 -0.0133 0.0619 0.0399 -0.0384 -0.0391 0.0600 -0.0488 0.0333 -0.0269 35 O1 1s -0.0306 0.0282 -0.1007 -0.1261 0.2063 0.1222 -0.2232 0.0393 -0.0288 0.0452 36 O1 2px 0.0284 -0.0067 0.0785 -0.0266 0.0623 0.0225 -0.0312 0.1072 -0.1052 -0.0248 37 O1 2px 0.0390 -0.0098 0.0909 0.0026 0.1210 0.0503 0.0097 0.0706 -0.1466 -0.0065 38 O1 2px 0.0182 0.0008 0.0010 0.2489 0.4311 -0.1030 0.7379 -1.8637 1.3735 -0.0179 39 O23 1s 0.0128 0.0132 -0.0619 0.0794 0.0378 -0.0785 0.1190 0.0496 -0.0336 -0.0552 40 O23 1s -0.0616 -0.0278 0.1001 -0.2506 -0.2045 0.2464 -0.4451 -0.0426 0.0294 0.0929 41 O23 2px -0.0280 -0.1214 0.0099 0.0259 0.1081 -0.0227 0.0304 -0.0537 -0.1220 0.0243 42 O23 2px -0.0389 -0.1221 0.0084 -0.0033 0.0729 -0.0507 -0.0104 -0.0930 -0.1806 0.0060 43 O23 2px -0.0188 -0.0062 -0.1011 -0.2497 0.7502 0.0955 -0.7242 -0.3849 0.9605 0.0493 44 O23 2py -0.0488 0.0630 0.0848 0.0454 0.0088 -0.0389 0.0520 0.1547 -0.0499 0.0448 45 O23 2py -0.0674 0.0598 0.0996 -0.0054 0.0965 -0.0880 -0.0184 0.1343 -0.0633 0.0151 46 O23 2py -0.0317 0.0046 0.0586 -0.4302 0.0668 0.1704 -1.2527 -1.9414 1.0322 0.0340 47 N1 1s -0.0001 -0.0014 0.0191 -0.0607 0.0210 -0.0318 -0.0726 0.0037 0.0119 -0.0222 48 N1 2px -0.0028 -0.0048 -0.0590 0.0402 -0.1094 -0.0390 0.0849 -0.1936 -0.2621 -0.0488 49 N1 2px 0.0099 0.0246 -0.1174 -0.0040 -0.0162 -0.2095 0.1426 -0.9526 -0.6247 0.0070 50 N1 2py -0.0046 0.0216 -0.0978 0.0691 0.0412 -0.0685 0.1458 0.0939 0.2482 -0.0948 51 N1 2py 0.0172 0.0199 -0.1624 -0.0078 0.1732 -0.3629 0.2396 0.4766 0.6240 -0.0141 52 N1 2pz 0.0150 0.0075 -0.0828 0.0850 0.0124 0.1617 0.1512 -0.0973 -0.1192 0.3982 53 N1 2pz -0.0169 0.0221 -0.1342 0.0521 0.0873 0.1544 0.1623 -0.3018 -0.3377 1.0081 54 N2 1s -0.0002 0.0014 -0.0192 -0.0303 -0.0214 -0.0158 -0.0363 -0.0044 -0.0117 -0.0107 55 N2 2px 0.0020 0.0161 -0.1145 -0.0399 -0.0186 0.0395 -0.0841 -0.0172 0.0849 0.0569 56 N2 2px -0.0105 0.0295 -0.2000 0.0043 0.1443 0.2084 -0.1379 -0.0672 0.2301 0.0186 57 N2 2pz 0.0081 -0.0073 0.0830 0.0425 -0.0113 0.0813 0.0751 0.0987 0.1206 0.2010 58 N2 2pz -0.0082 -0.0219 0.1347 0.0261 -0.0866 0.0788 0.0794 0.3040 0.3408 0.5097 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0088 0.0054 0.0534 0.0583 0.1262 0.1500 0.1837 0.2124 0.2193 0.2881 1 FE 1s -0.0002 -0.0058 -0.0003 0.1767 0.0002 -0.0121 0.0194 -0.0001 0.0004 -0.0002 2 FE 1s -0.0003 0.0191 -0.0006 0.3487 0.0002 -0.0754 0.0308 -0.0002 0.0008 -0.0006 3 FE 1s -0.0004 -0.1392 -0.0006 0.6158 0.0014 0.1961 0.0981 0.0001 0.0011 -0.0005 4 FE 1s 0.0188 3.4561 -0.0032 -4.3540 -0.0224 -6.1524 1.4194 -0.0028 0.0009 0.0015 5 FE 1s -0.0007 -2.0430 -0.0020 3.3633 0.0081 1.9622 -0.9195 0.0005 -0.0030 0.0015 6 FE 1s -0.0035 0.0845 0.0016 -0.6089 0.0009 0.2894 0.2482 0.0003 0.0005 -0.0003 7 FE 2px -0.0099 0.0000 -0.0033 0.0000 -0.0277 0.0001 0.0000 0.0079 0.0008 0.0173 8 FE 2px -0.0725 0.0000 -0.0244 0.0003 -0.2033 0.0007 0.0002 0.0584 0.0056 0.1278 9 FE 2px -0.0256 0.0000 0.0102 0.0001 -0.1538 0.0004 0.0001 0.0538 0.0524 0.0815 10 FE 2px 0.5787 -0.0017 0.0425 -0.0017 2.4426 -0.0097 -0.0021 -0.8425 -1.1167 0.1170 11 FE 2px -2.0792 0.0022 -1.4613 -0.0040 0.0436 0.0033 -0.0003 0.0661 0.8222 -1.5204 12 FE 2pz 0.0001 0.0149 0.0000 0.0053 0.0001 0.0292 0.0021 0.0000 -0.0001 0.0001 13 FE 2pz 0.0009 0.1088 -0.0003 0.0389 0.0007 0.2142 0.0152 0.0000 -0.0007 0.0004 14 FE 2pz 0.0003 0.0047 -0.0001 0.0430 0.0005 0.1484 -0.0308 -0.0001 -0.0007 0.0004 15 FE 2pz -0.0133 -1.1666 0.0051 -1.0004 -0.0035 -0.4942 -0.8376 0.0010 0.0062 -0.0041 16 FE 2pz 0.0383 1.4675 -0.0057 0.4282 -0.0022 -0.5819 -0.0017 -0.0005 -0.0003 0.0003 17 FE 3d0 0.0017 -0.1021 0.0000 0.0491 -0.0001 -0.1066 0.1518 0.0004 0.0006 -0.0001 18 FE 3d0 0.0019 0.0097 -0.0001 -0.0812 -0.0003 -0.1163 0.2277 0.0003 0.0008 -0.0002 19 FE 3d0 -0.0210 -0.2641 0.0014 1.1431 -0.0008 1.2118 -4.3600 -0.0017 -0.0117 0.0011 20 FE 3d1+ -0.0409 -0.0002 -0.0171 -0.0005 -0.0710 0.0005 0.0001 -0.0649 0.0896 -0.0868 21 FE 3d1+ -0.0353 0.0000 -0.0265 -0.0004 0.0960 -0.0001 -0.0002 -0.1350 0.0625 -0.0734 22 FE 3d1+ 0.6460 0.0023 0.9369 0.0025 0.1025 -0.0016 -0.0015 2.0851 0.2853 1.4020 23 FE 3d2+ -0.0491 0.0002 -0.0386 0.0002 0.0390 0.0001 -0.0004 -0.1623 0.0366 0.0779 24 FE 3d2+ -0.0559 -0.0001 -0.0684 -0.0001 -0.0631 0.0002 0.0000 -0.1626 -0.0551 0.0495 25 FE 3d2+ 0.9031 0.0025 0.9856 0.0016 0.1976 -0.0006 0.0003 3.2144 -0.5117 -2.0348 26 FE 4f0 -0.0007 -0.0019 0.0003 0.0037 0.0008 -0.0019 -0.0010 0.0001 0.0001 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0034 -0.0008 -0.0013 0.0000 0.0003 0.0009 0.0056 0.0020 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0027 -0.0038 -0.0054 29 FE 4f3+ 0.0006 0.0020 -0.0001 0.0007 -0.0006 -0.0061 0.0020 -0.0008 0.0003 0.0004 30 H1 1s -0.0090 0.0718 0.0397 -0.0614 0.0148 0.0795 -0.0403 -0.0081 0.1757 -0.0226 31 H1 1s -0.1663 0.2184 0.0710 -0.4563 0.2337 0.8721 -0.1897 0.1881 2.3435 -0.7461 32 H2 1s 0.0091 0.1431 -0.0395 -0.1228 -0.0146 0.1580 -0.0798 0.0081 -0.1759 0.0228 33 H2 1s 0.1715 0.4279 -0.0680 -0.9104 -0.2286 1.7328 -0.3705 -0.1862 -2.3410 0.7436 34 O1 1s 0.0438 0.0216 0.0321 -0.0723 0.0512 0.0727 0.0251 -0.0219 0.0360 -0.0767 35 O1 1s -0.0972 -0.0527 -0.1087 0.2739 -0.5602 -0.6328 -0.0719 0.0678 -0.3370 1.1291 36 O1 2px 0.0159 -0.0837 -0.0708 -0.0643 0.0259 0.0157 0.0242 -0.0613 -0.2229 0.0489 37 O1 2px 0.0517 -0.1829 -0.1666 -0.0098 0.1004 -0.0005 -0.0389 -0.2308 -0.7194 0.0152 38 O1 2px 0.7241 0.8493 0.7472 0.4166 -0.4055 -1.3233 -0.3173 -0.5809 -2.0452 2.1257 39 O23 1s -0.0425 0.0434 -0.0320 -0.1445 -0.0504 0.1450 0.0504 0.0218 -0.0366 0.0769 40 O23 1s 0.0953 -0.1048 0.1076 0.5464 0.5556 -1.2676 -0.1466 -0.0685 0.3406 -1.1321 41 O23 2px -0.1280 0.0835 -0.1547 0.0643 -0.0167 -0.0167 -0.0237 0.2086 -0.1029 0.0809 42 O23 2px -0.1966 0.1823 -0.3272 0.0097 0.0601 -0.0021 0.0397 0.5416 -0.2917 0.0582 43 O23 2px 2.4065 -0.8556 3.0046 -0.4061 -1.0967 1.3164 0.3228 1.3816 -1.7462 1.1483 44 O23 2py 0.0911 0.1444 0.0074 0.1114 0.0392 -0.0283 -0.0411 -0.1907 -0.1957 0.0083 45 O23 2py 0.1734 0.3154 -0.0040 0.0174 0.0809 -0.0028 0.0695 -0.5786 -0.6579 -0.0188 46 O23 2py -0.5542 -1.4861 -0.8622 -0.7182 0.1802 2.2795 0.5548 -1.4642 -1.3462 1.7895 47 N1 1s -0.0176 0.1047 -0.0272 0.0753 -0.0624 0.0353 0.0370 0.0084 -0.0067 -0.0731 48 N1 2px 0.3687 -0.0800 -0.1525 -0.1167 -0.1636 -0.0376 -0.0729 -0.1382 0.1077 0.0297 49 N1 2px 1.0244 -0.2365 -0.7903 -0.4100 -0.6325 -0.3374 -0.9915 -1.8639 0.6818 0.9914 50 N1 2py 0.0230 -0.1384 -0.0562 -0.2027 0.1174 -0.0670 -0.1262 0.0988 -0.0776 -0.0975 51 N1 2py 0.3152 -0.4065 0.1546 -0.7110 1.2331 -0.5945 -1.7182 1.3297 -0.3615 -0.0405 52 N1 2pz -0.0964 -0.0398 0.2299 -0.2174 -0.0288 -0.0028 0.2857 -0.0575 -0.1002 -0.1410 53 N1 2pz -0.2964 -0.2560 0.8712 -1.3482 0.4170 -0.6464 2.4071 -0.7480 -0.3139 0.0840 54 N2 1s 0.0182 0.0524 0.0268 0.0377 0.0627 0.0172 0.0183 -0.0084 0.0065 0.0731 55 N2 2px 0.2027 0.0791 -0.1256 0.1166 0.0207 0.0383 0.0728 0.0167 -0.0129 -0.0701 56 N2 2px 0.7860 0.2333 -0.2643 0.4093 0.7601 0.3375 0.9891 0.2203 0.0294 0.4620 57 N2 2pz 0.0890 -0.0204 -0.2290 -0.1091 0.0294 -0.0013 0.1424 0.0574 0.1004 0.1414 58 N2 2pz 0.2793 -0.1299 -0.8671 -0.6752 -0.4164 -0.3201 1.2028 0.7490 0.3225 -0.0844 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3433 0.6521 0.7817 0.8316 0.9137 1.1560 1.1950 1.2352 1.2769 1 FE 1s 0.1213 0.0432 0.0000 0.0031 -0.0003 0.0001 -0.0131 0.0001 0.0001 2 FE 1s 0.2350 0.1827 0.0000 0.0718 -0.0008 0.0000 -0.0314 0.0002 0.0007 3 FE 1s 0.4875 -0.2407 0.0000 -0.2654 0.0003 0.0005 -0.0554 -0.0002 -0.0011 4 FE 1s -3.5706 2.3361 -0.0030 -0.0291 0.0003 -0.0066 1.8814 0.0045 0.0043 5 FE 1s -0.2378 -0.4372 0.0006 -0.0086 0.0003 -0.0013 0.4523 -0.0009 -0.0057 6 FE 1s 0.3078 -0.2151 0.0002 -0.0021 -0.0001 0.0008 -0.2445 0.0001 0.0016 7 FE 2px 0.0000 0.0000 -0.0274 0.0000 -0.0132 -0.0121 0.0000 -0.0148 0.0037 8 FE 2px 0.0002 -0.0002 -0.2070 0.0002 -0.0997 -0.0923 0.0002 -0.1140 0.0289 9 FE 2px -0.0001 0.0001 0.1259 -0.0001 0.0476 0.0953 -0.0001 0.0867 -0.0094 10 FE 2px 0.0038 -0.0004 -0.0827 0.0000 0.0960 -0.8552 0.0000 0.0263 0.3495 11 FE 2px -0.0031 0.0008 0.6338 -0.0004 0.6113 0.4816 -0.0018 0.2927 -0.7131 12 FE 2pz -0.0186 0.0384 0.0000 -0.0023 0.0000 0.0000 -0.0056 0.0000 0.0000 13 FE 2pz -0.1373 0.2882 -0.0004 -0.0176 0.0000 0.0001 -0.0437 0.0000 0.0000 14 FE 2pz -0.1868 -0.1358 0.0003 0.1222 0.0000 0.0000 0.0438 0.0000 0.0002 15 FE 2pz 2.6460 -0.0894 0.0005 -0.0846 -0.0003 0.0026 -0.9284 -0.0013 -0.0005 16 FE 2pz -0.3269 -0.5005 -0.0003 -0.7591 0.0006 -0.0004 0.1093 -0.0022 -0.0066 17 FE 3d0 0.0292 -0.2355 0.0011 0.8544 0.0000 -0.0006 0.1062 -0.0001 -0.0009 18 FE 3d0 0.1655 0.3665 -0.0021 -1.5559 0.0011 0.0004 -0.1251 0.0002 0.0016 19 FE 3d0 -1.8665 -0.6524 0.0026 2.0338 -0.0013 0.0010 -0.2332 -0.0038 -0.0055 20 FE 3d1+ -0.0007 0.0002 0.3259 -0.0006 -0.4703 -0.5443 -0.0029 0.0410 -0.2033 21 FE 3d1+ -0.0002 -0.0007 -0.9827 0.0015 0.8314 1.2848 0.0060 -0.0761 0.4144 22 FE 3d1+ -0.0002 0.0010 1.0527 -0.0017 -0.7685 -0.2000 -0.0023 0.4904 -0.2149 23 FE 3d2+ 0.0003 0.0003 0.0493 -0.0012 -0.6410 0.4929 0.0026 0.1132 0.1691 24 FE 3d2+ 0.0002 0.0002 0.1686 0.0004 1.4383 -1.1410 -0.0061 -0.2528 -0.4082 25 FE 3d2+ -0.0027 -0.0005 -0.6093 -0.0005 -2.0328 0.6583 0.0041 0.7463 0.2309 26 FE 4f0 0.0067 -0.0047 0.0005 0.0112 0.0002 0.0005 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0003 0.0000 0.0040 -0.0001 -0.0030 0.0030 -0.0002 0.0000 -0.0068 28 FE 4f2+ 0.0003 0.0000 -0.0007 -0.0001 -0.0034 -0.0075 0.0001 -0.0059 0.0018 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0278 0.0842 0.1701 -0.0890 0.0350 -0.4700 0.7700 0.0861 0.7244 31 H1 1s 1.4228 -0.3435 -0.1302 0.1204 0.2164 1.2459 -1.3837 -0.0742 -1.5073 32 H2 1s 0.0566 0.1679 -0.1705 -0.1772 -0.0345 0.4622 1.5339 -0.0828 -0.7321 33 H2 1s 2.8664 -0.6885 0.1321 0.2403 -0.2178 -1.2317 -2.7505 0.0677 1.5127 34 O1 1s -0.0311 -0.0128 0.0169 0.0120 -0.0007 -0.1757 0.0194 -0.0144 0.0249 35 O1 1s -0.0367 -0.0381 0.2500 -0.1185 0.0798 -0.0776 0.2217 -0.0099 0.3275 36 O1 2px -0.2456 0.0924 0.0801 -0.0407 -0.0651 0.0014 -0.2591 0.0572 -0.3705 37 O1 2px -0.7180 0.0381 0.1105 0.1002 0.0161 -0.5167 0.2327 -0.1385 0.2639 38 O1 2px -1.4273 0.2743 -0.0128 0.1302 -0.0568 -1.1071 0.7962 -0.1152 1.0550 39 O23 1s -0.0616 -0.0256 -0.0169 0.0241 0.0007 0.1754 0.0404 0.0145 -0.0243 40 O23 1s -0.0797 -0.0765 -0.2501 -0.2369 -0.0792 0.0743 0.4387 0.0105 -0.3302 41 O23 2px 0.2464 -0.0924 -0.2226 0.0408 0.2205 -0.0221 0.2551 0.0437 -0.1526 42 O23 2px 0.7219 -0.0385 0.3376 -0.1006 -0.1996 -0.1609 -0.2305 0.0296 0.0847 43 O23 2px 1.4376 -0.2755 -0.6475 -0.1303 -1.4746 -0.5272 -0.7894 0.0122 0.8906 44 O23 2py 0.4264 -0.1595 0.2214 0.0697 -0.2021 0.0113 0.4425 0.0420 -0.3404 45 O23 2py 1.2507 -0.0671 -0.0667 -0.1731 0.1337 -0.5017 -0.3999 -0.1780 0.2505 46 O23 2py 2.4896 -0.4758 0.3599 -0.2254 0.7855 -0.9644 -1.3738 -0.1427 0.7111 47 N1 1s -0.0279 0.1296 -0.1244 0.0433 -0.0481 -0.0188 -0.0025 -0.0128 0.0124 48 N1 2px -0.0925 -0.5735 0.0405 -0.1480 0.2395 0.0297 -0.0380 1.2812 -0.8144 49 N1 2px 0.0375 0.5029 -0.7934 0.3851 0.2604 0.0363 -0.1159 -1.2237 0.7283 50 N1 2py -0.1600 -0.9927 0.7047 -0.2574 0.1431 0.3718 -0.0594 -1.0384 0.0630 51 N1 2py 0.0643 0.8717 -0.7637 0.6654 -0.7132 -0.0859 -0.2032 0.8601 0.2421 52 N1 2pz -0.0802 -0.5053 0.4038 -0.2479 0.2057 0.2574 0.2246 0.5599 0.4854 53 N1 2pz 0.8023 1.4685 -0.8168 -0.0498 -0.1638 -0.1436 -0.0039 -0.5150 -0.1338 54 N2 1s -0.0138 0.0650 0.1243 0.0215 0.0481 0.0188 -0.0013 0.0129 -0.0122 55 N2 2px 0.0923 0.5744 0.6292 0.1478 0.2436 0.3360 0.0369 -0.2611 -0.3597 56 N2 2px -0.0363 -0.5050 -1.0578 -0.3829 -0.4862 -0.0573 0.1187 0.1360 0.5782 57 N2 2pz -0.0401 -0.2532 -0.4035 -0.1236 -0.2057 -0.2585 0.1110 -0.5641 -0.4992 58 N2 2pz 0.3994 0.7353 0.8146 -0.0262 0.1635 0.1437 -0.0034 0.5221 0.1517 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1162 -1.5338 -0.9062 -0.7961 -0.7474 -0.7158 -1.0412 -0.9877 -0.1547 -0.0705 1 FE 2py -0.1580 -0.0090 0.0130 -0.0115 -0.0046 0.0000 -0.0008 0.0025 0.0055 -0.0048 2 FE 2py -1.0480 -0.0633 0.0931 -0.0823 -0.0332 0.0001 -0.0058 0.0183 0.0402 -0.0347 3 FE 2py -0.5505 -0.0195 0.0317 -0.0651 -0.0497 0.0005 -0.0042 -0.0119 -0.0188 -0.0268 4 FE 2py -0.0050 0.0472 -0.0755 0.1091 0.0617 -0.0011 0.0188 0.0052 0.5453 1.0344 5 FE 2py -0.0002 -0.0026 -0.0070 0.2207 0.2147 -0.0028 0.0138 0.0696 -1.9002 -1.4299 6 FE 3d2- -0.0010 -0.0202 0.0436 0.0894 -0.0338 0.0011 -1.1901 -0.4426 -0.0223 0.0557 7 FE 3d2- -0.0004 -0.0176 0.0186 0.0852 -0.0105 0.0008 -0.3168 -0.1104 -0.0159 -0.0380 8 FE 3d2- 0.0012 -0.0076 0.0445 0.1734 0.1466 -0.0018 0.0328 0.1105 0.0888 0.9283 9 FE 3d1- -0.0014 -0.0316 0.1211 0.0498 0.0787 -0.0013 0.4223 -1.2016 0.0090 0.0390 10 FE 3d1- -0.0006 -0.0306 0.0643 0.0662 0.0910 -0.0013 0.1166 -0.3079 -0.0334 -0.0466 11 FE 3d1- -0.0016 0.0009 0.0280 0.1430 0.1467 -0.0020 0.0045 0.0935 0.2561 -0.1886 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0003 -0.0034 0.0000 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0014 0.0037 -0.0001 -0.0009 -0.0009 0.0000 -0.0010 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0003 -0.0004 -0.0002 0.0012 15 H2 1s -0.0002 -0.1729 -0.3296 -0.0199 0.0715 -0.0013 0.0003 -0.0582 0.0070 -0.0655 16 H2 1s -0.0012 -0.0215 -0.1376 -0.1603 -0.0918 0.0006 -0.0148 -0.0967 0.1305 0.6403 17 O1 2py -0.0008 0.0037 -0.0706 0.2847 -0.3786 -0.3472 0.0731 -0.0194 0.0511 0.0722 18 O1 2py -0.0016 0.0011 -0.0543 0.2240 -0.3270 -0.2930 0.0717 -0.0240 0.0081 0.0859 19 O1 2py -0.0002 0.0008 -0.0106 -0.0957 -0.1876 -0.0825 -0.0038 -0.0586 0.3544 -0.3688 20 O23 1s -0.0066 0.6249 -0.0967 -0.0503 0.0170 -0.0007 -0.0219 -0.1000 0.0662 -0.0863 21 O23 1s 0.0102 -0.7348 0.1717 -0.0152 -0.1756 0.0028 0.0453 0.1510 -0.3565 0.0724 22 O23 2px 0.0038 0.0250 0.4040 -0.2096 0.2452 -0.6259 -0.0572 0.0833 0.0092 -0.1540 23 O23 2px 0.0031 0.0037 0.3334 -0.1915 0.1897 -0.5279 -0.0544 0.0943 0.0972 -0.1340 24 O23 2px 0.0001 0.0107 0.0629 -0.0072 0.0681 -0.1501 0.0018 0.0481 0.0671 1.9328 25 O23 2py 0.0053 0.0505 0.5612 0.1916 -0.2886 0.3640 0.0467 0.1053 0.1178 -0.1229 26 O23 2py 0.0018 0.0087 0.4706 0.1035 -0.2875 0.3071 0.0487 0.1153 0.1842 -0.0609 27 O23 2py -0.0001 0.0198 0.0893 -0.2077 -0.2470 0.0893 -0.0044 -0.0339 0.8271 2.6148 28 N1 1s -0.0028 -0.0014 0.0100 0.1481 0.1263 -0.0016 0.0027 0.0320 0.0368 -0.0065 29 N1 2px 0.0019 0.0003 -0.0234 -0.3775 -0.3218 -0.0007 -0.0193 -0.0946 0.0419 -0.0940 30 N1 2px 0.0014 0.0041 -0.0306 -0.3968 -0.3228 0.0066 -0.0215 -0.1456 0.1752 -0.4767 31 N1 2py 0.0031 0.0018 -0.0411 -0.6469 -0.5453 0.0094 -0.0210 -0.1653 -0.0613 0.0849 32 N1 2py 0.0047 -0.0095 -0.0352 -0.7973 -0.6680 0.0065 -0.0452 -0.2750 0.1868 0.4000 33 N1 2pz 0.0027 0.0005 -0.0308 -0.5449 -0.4457 0.0054 -0.0148 -0.1376 0.0200 0.1678 34 N1 2pz 0.0032 -0.0011 -0.0376 -0.5755 -0.5150 0.0066 -0.0347 -0.2097 0.1504 0.5182 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0028 0.0062 -0.0008 -0.0672 0.1243 36 N2 2py 0.0013 -0.0084 0.0090 -0.0554 -0.0549 0.0023 -0.0041 -0.0114 -0.0589 0.6140 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0408 -0.0090 -0.0016 0.0534 0.0730 0.1261 0.2112 0.2194 0.2879 0.7806 1 FE 2py -0.0018 -0.0099 0.0002 -0.0032 0.0000 0.0276 0.0078 -0.0011 0.0174 0.0271 2 FE 2py -0.0130 -0.0721 0.0013 -0.0238 0.0000 0.2027 0.0575 -0.0079 0.1282 0.2043 3 FE 2py -0.0145 -0.0252 0.0005 0.0104 0.0001 0.1536 0.0507 -0.0546 0.0823 -0.1245 4 FE 2py -0.1347 0.5787 -0.0096 0.0397 -0.0006 -2.4474 -0.7815 1.1535 0.1054 0.0788 5 FE 2py 0.7428 -2.0960 0.0298 -1.4559 -0.0065 -0.0321 0.0315 -0.8268 -1.5207 -0.6212 6 FE 3d2- 0.0423 0.0426 -0.0007 0.0343 0.0001 0.0360 0.1496 0.0260 -0.0709 0.0541 7 FE 3d2- 0.0494 0.0518 -0.0009 0.0653 0.0003 -0.0649 0.1481 -0.0661 -0.0446 0.1492 8 FE 3d2- -0.4165 -0.9060 0.0147 -0.9848 -0.0052 0.1951 -3.2310 -0.3274 2.0257 -0.5779 9 FE 3d1- -0.0832 -0.0356 0.0007 -0.0152 0.0000 0.0664 -0.0628 -0.0782 -0.0784 -0.3205 10 FE 3d1- -0.0248 -0.0321 0.0004 -0.0254 -0.0001 -0.0996 -0.1319 -0.0491 -0.0673 1.0072 11 FE 3d1- 0.1118 0.6507 -0.0097 0.9363 0.0050 -0.1033 2.0561 -0.4000 1.4049 -1.0717 12 FE 4f3- -0.0006 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0023 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0015 0.0000 0.0019 -0.0001 -0.0063 0.0017 -0.0040 15 H2 1s 0.0797 0.0149 -0.0003 -0.0683 -0.0004 0.0242 0.0305 0.3037 0.0396 0.2944 16 H2 1s -0.4239 0.2992 -0.0041 -0.1162 -0.0013 0.3854 -0.1086 4.0752 1.2822 -0.2405 17 O1 2py 0.0476 -0.0912 -0.0656 -0.0787 0.0666 0.0197 0.1616 -0.0125 0.0389 0.1786 18 O1 2py 0.0722 -0.1506 -0.1418 -0.1614 0.2038 -0.0063 0.4361 -0.0668 0.0360 -0.1891 19 O1 2py -0.1593 1.3851 0.6379 1.7536 -1.3045 0.5962 1.1307 0.4214 0.0618 0.4114 20 O23 1s 0.0580 -0.0756 0.0011 -0.0552 -0.0002 0.0869 0.0407 0.0622 0.1344 0.0313 21 O23 1s -0.0506 0.1670 -0.0032 0.1857 0.0008 -0.9614 -0.1446 -0.5882 -1.9614 0.4310 22 O23 2px 0.0489 0.0880 -0.1170 0.0060 0.1159 -0.0389 -0.1824 0.2047 0.0063 -0.2258 23 O23 2px 0.0637 0.1673 -0.2518 -0.0067 0.3544 -0.0817 -0.5441 0.6889 -0.0229 0.0633 24 O23 2px -1.0416 -0.5278 1.1480 -0.8518 -2.2793 -0.1837 -1.3882 1.4340 1.7834 -0.3494 25 O23 2py 0.1796 -0.0231 0.0670 -0.1452 -0.0678 -0.0284 0.0067 0.3298 0.0885 -0.0354 26 O23 2py 0.2547 0.0019 0.1436 -0.3295 -0.2067 -0.1549 -0.0690 1.0595 0.0324 -0.2669 27 O23 2py -2.1195 1.7956 -0.6817 1.9976 1.3223 0.8764 -0.1463 3.3286 3.2127 0.2158 28 N1 1s -0.0214 -0.0311 0.0006 -0.0464 -0.0002 0.1090 0.0157 0.0105 -0.1265 0.2137 29 N1 2px -0.2464 0.0308 0.3528 -0.0579 0.3093 -0.1193 0.1035 0.0724 -0.0969 -0.6984 30 N1 2px -0.6124 0.3422 1.0208 0.1470 1.2904 -1.2416 1.3470 0.2858 -0.0375 0.7515 31 N1 2py -0.0189 0.3905 -0.2102 -0.2188 -0.1798 0.0254 -0.0253 -0.0158 -0.0812 -0.8423 32 N1 2py -0.0766 1.3790 -0.6144 -0.6183 -0.7471 -0.8061 -0.3458 -0.2444 0.9495 1.6684 33 N1 2pz 0.2083 -0.1589 0.0024 0.3974 0.0014 0.0487 -0.0906 0.1792 -0.2432 -0.6899 34 N1 2pz 0.5870 -0.4964 0.0078 1.5038 0.0057 -0.7277 -1.2684 0.6223 0.1435 1.4095 35 N2 2py 0.2049 0.1779 0.2014 -0.0621 0.1783 0.1157 -0.1023 -0.0706 0.0432 0.1840 36 N2 2py 0.4948 0.4199 0.5864 -0.4477 0.7411 0.6712 -1.3393 -0.3691 0.5068 0.1830 Orbital 21 22 23 24 25 26 Energy 0.9079 1.1520 1.2349 1.2653 1.2769 1.2930 1 FE 2py 0.0137 -0.0123 -0.0148 0.0000 0.0035 0.0001 2 FE 2py 0.1033 -0.0941 -0.1137 0.0003 0.0271 0.0005 3 FE 2py -0.0496 0.0970 0.0863 -0.0010 -0.0082 0.0000 4 FE 2py -0.0939 -0.8537 0.0291 0.0040 0.3570 0.0014 5 FE 2py -0.6241 0.4737 0.2952 -0.0036 -0.7187 -0.0060 6 FE 3d2- -0.6153 -0.4792 -0.1075 -0.0012 -0.1593 -0.0008 7 FE 3d2- 1.4510 1.1543 0.2489 0.0027 0.4003 0.0023 8 FE 3d2- -2.0571 -0.6752 -0.7433 0.0088 -0.2370 -0.0062 9 FE 3d1- 0.4445 -0.5276 0.0399 0.0024 -0.1907 -0.0036 10 FE 3d1- -0.8226 1.2975 -0.0791 -0.0073 0.4051 0.0090 11 FE 3d1- 0.7608 -0.2023 0.4895 -0.0037 -0.2107 -0.0031 12 FE 4f3- 0.0000 -0.0004 0.0002 -0.0188 0.0003 0.0013 13 FE 4f2- -0.0035 0.0077 0.0059 0.0004 -0.0016 0.0002 14 FE 4f1- 0.0024 0.0026 -0.0001 -0.0001 -0.0066 0.0000 15 H2 1s 0.0657 0.7826 -0.1464 0.0036 -1.2795 -0.0150 16 H2 1s 0.3782 -2.0964 0.1274 -0.0010 2.6528 0.0299 17 O1 2py -0.1662 -0.0155 0.0123 0.5640 0.0240 -0.1874 18 O1 2py 0.1315 0.0664 0.0618 -0.7568 -0.0321 0.2332 19 O1 2py 0.9779 0.0230 0.0497 0.5933 0.2458 0.0724 20 O23 1s -0.0010 0.3052 0.0242 -0.0021 -0.0455 0.0006 21 O23 1s 0.1440 0.1190 0.0184 0.0010 -0.5721 -0.0059 22 O23 2px 0.1986 0.0068 0.0422 0.9550 -0.3343 -0.3160 23 O23 2px -0.1263 -0.5052 -0.1760 -1.2719 0.2454 0.3868 24 O23 2px -0.7974 -0.9603 -0.1362 1.0199 0.7194 0.1298 25 O23 2py 0.0132 -0.0193 0.0905 -0.5511 -0.5485 0.1740 26 O23 2py 0.0421 -0.7419 -0.1712 0.7408 0.3834 -0.2198 27 O23 2py 0.5765 -1.6177 -0.1518 -0.5855 1.7328 -0.0525 28 N1 1s 0.0868 -0.0335 -0.0225 -0.0004 0.0214 0.0005 29 N1 2px -0.1567 0.3758 -1.0323 0.4441 0.0405 1.3341 30 N1 2px 0.7293 -0.0786 0.8533 -0.4609 0.2615 -1.0539 31 N1 2py -0.4180 0.4649 0.0837 -0.2488 -0.7409 -0.7717 32 N1 2py 0.5851 -0.0583 -0.2339 0.2551 1.0055 0.6187 33 N1 2pz -0.3659 0.4583 0.9663 -0.0056 0.8518 -0.0014 34 N1 2pz 0.3024 -0.2470 -0.8936 0.0081 -0.2473 0.0041 35 N2 2py -0.0735 -0.0932 0.9492 0.2505 -0.4232 0.7616 36 N2 2py -0.3388 0.0391 -0.8675 -0.2558 0.2900 -0.6079 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6841 -3.1125 -3.1157 -0.8759 -0.7869 -0.7787 -0.7518 -0.9689 -1.0410 -0.9997 1 FE 1s -0.6132 -0.0014 0.0001 -0.0965 0.0001 -0.0002 -0.0179 -0.0004 0.0003 0.0075 2 FE 1s -1.0875 -0.0007 0.0001 -0.2033 0.0002 -0.0004 -0.0394 -0.0011 0.0008 0.0131 3 FE 1s -0.7208 -0.0087 0.0000 -0.1921 0.0002 -0.0005 -0.0395 -0.0006 0.0002 0.0331 4 FE 1s -0.0269 0.0218 0.0004 0.1404 0.0039 0.0026 0.5357 0.0057 -0.0014 -0.1766 5 FE 1s 0.0266 0.0211 0.0009 0.2241 -0.0092 -0.0025 -1.2021 -0.0049 0.0008 0.0929 6 FE 1s 0.0003 0.0054 0.0001 -0.0998 0.0009 -0.0001 0.0761 0.0001 0.0000 -0.0084 7 FE 2px 0.0000 -0.0004 -0.1580 -0.0001 -0.0176 -0.0089 0.0001 0.0029 -0.0006 0.0000 8 FE 2px -0.0001 -0.0024 -1.0480 -0.0004 -0.1262 -0.0636 0.0009 0.0211 -0.0041 0.0003 9 FE 2px 0.0000 -0.0014 -0.5518 0.0000 -0.0475 -0.0597 0.0004 -0.0095 -0.0033 -0.0001 10 FE 2px 0.0000 0.0004 -0.0007 0.0011 0.2033 -0.0542 -0.0004 -0.1008 0.0043 -0.0012 11 FE 2px 0.0000 0.0000 0.0014 -0.0002 0.0770 0.4285 -0.0014 0.1118 0.0082 0.0010 12 FE 2pz -0.0001 0.1579 -0.0004 -0.0048 0.0001 0.0000 0.0143 0.0000 0.0000 0.0008 13 FE 2pz -0.0009 1.0474 -0.0025 -0.0338 0.0010 0.0002 0.1027 -0.0001 -0.0001 0.0050 14 FE 2pz -0.0011 0.5549 -0.0012 -0.0653 0.0010 0.0002 0.0964 0.0002 0.0000 -0.0071 15 FE 2pz 0.0052 -0.0206 -0.0007 0.3742 -0.0068 -0.0010 -0.6515 -0.0032 0.0006 0.1554 16 FE 2pz -0.0058 -0.0102 -0.0002 0.2310 -0.0010 0.0005 -0.0258 0.0006 -0.0002 0.0072 17 FE 3d0 -0.0016 0.0004 0.0000 -0.0372 0.0001 -0.0014 -0.0972 0.0160 -0.0007 -1.2654 18 FE 3d0 -0.0016 0.0059 0.0001 -0.0283 0.0002 -0.0006 -0.0270 0.0046 0.0005 -0.3865 19 FE 3d0 -0.0041 0.0130 0.0002 -0.3192 0.0046 0.0005 0.5020 0.0016 -0.0001 -0.0744 20 FE 3d1+ -0.0001 0.0000 -0.0024 -0.0009 -0.1040 0.1338 0.0000 -0.9957 -0.7792 -0.0124 21 FE 3d1+ 0.0001 -0.0001 -0.0022 -0.0004 -0.0491 0.1324 -0.0001 -0.2613 -0.2283 -0.0031 22 FE 3d1+ 0.0000 -0.0002 -0.0026 -0.0012 -0.0048 0.4324 -0.0012 0.2149 0.0249 0.0026 23 FE 3d2+ 0.0000 0.0000 0.0012 0.0003 0.1301 -0.1016 -0.0016 0.7813 -0.9853 0.0099 24 FE 3d2+ -0.0007 0.0001 0.0003 -0.0010 0.0637 -0.0953 -0.0007 0.1960 -0.2795 0.0035 25 FE 3d2+ 0.0002 0.0001 0.0022 -0.0003 0.0608 0.0289 -0.0004 -0.0255 0.0178 -0.0001 26 FE 4f0 0.0002 0.0005 0.0000 0.0012 0.0001 0.0012 0.0036 0.0002 0.0001 -0.0009 27 FE 4f1+ 0.0000 0.0001 -0.0010 -0.0005 -0.0009 0.0004 0.0004 0.0002 -0.0003 0.0000 28 FE 4f2+ 0.0000 0.0003 0.0004 0.0007 -0.0029 -0.0007 -0.0006 0.0008 -0.0004 0.0001 29 FE 4f3+ 0.0001 -0.0004 -0.0004 0.0012 0.0001 0.0000 0.0034 0.0000 0.0000 -0.0007 30 O1 2pz -0.0007 -0.0023 -0.0039 0.1737 0.4558 -0.0775 0.2681 -0.1176 0.0280 -0.0513 31 O1 2pz 0.0001 -0.0021 -0.0040 0.1421 0.3792 -0.0263 0.2183 -0.1126 0.0272 -0.0446 32 O1 2pz -0.0017 0.0023 -0.0008 -0.1774 0.0293 -0.2068 0.3541 -0.0794 -0.0087 -0.0414 33 O23 2pz -0.0015 -0.0045 0.0039 0.3433 -0.4506 0.0793 0.5465 0.1192 -0.0288 -0.0991 34 O23 2pz 0.0000 -0.0038 0.0036 0.2807 -0.3753 0.0275 0.4462 0.1135 -0.0279 -0.0856 35 O23 2pz -0.0034 0.0047 0.0008 -0.3565 -0.0193 0.2076 0.7076 0.0820 0.0086 -0.0800 36 N1 1s -0.0021 0.0027 -0.0015 0.1151 0.0138 0.1126 -0.1006 0.0233 0.0015 0.0080 37 N1 2px -0.0001 -0.0019 0.0008 -0.2804 -0.0238 -0.2723 0.2495 -0.0678 -0.0133 -0.0168 38 N1 2px 0.0005 -0.0012 0.0019 -0.2695 -0.1077 -0.5099 0.2716 -0.1631 -0.0114 -0.0271 39 N1 2py -0.0002 -0.0033 0.0017 -0.4855 -0.0701 -0.4864 0.4321 -0.1138 0.0004 -0.0292 40 N1 2py 0.0009 -0.0022 0.0024 -0.4669 -0.0391 -0.4508 0.4677 -0.1457 -0.0078 -0.0454 41 N1 2pz -0.0002 -0.0025 0.0014 -0.3945 -0.0562 -0.3992 0.3356 -0.0931 -0.0098 -0.0364 42 N1 2pz 0.0017 -0.0053 0.0019 -0.4254 -0.0528 -0.4812 0.4242 -0.1608 -0.0117 -0.0289 43 N2 1s -0.0010 0.0013 0.0015 0.0577 -0.0155 -0.1127 -0.0498 -0.0235 -0.0015 0.0037 44 N2 2px 0.0002 0.0019 0.0019 0.2810 -0.0810 -0.5576 -0.2469 -0.1334 -0.0062 0.0151 45 N2 2px -0.0003 0.0013 0.0031 0.2706 -0.0962 -0.6464 -0.2675 -0.2096 -0.0123 0.0233 46 N2 2pz -0.0002 -0.0012 -0.0014 -0.1976 0.0618 0.3991 0.1659 0.0939 0.0099 -0.0170 47 N2 2pz 0.0008 -0.0027 -0.0020 -0.2137 0.0597 0.4815 0.2099 0.1619 0.0115 -0.0119 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1790 -0.1374 -0.1042 -0.0341 -0.0265 -0.0007 -0.0009 0.0705 0.0837 0.1357 1 FE 1s -0.0146 0.0000 -0.0096 0.0000 -0.0048 0.0250 0.0168 0.1692 0.0003 -0.0001 2 FE 1s -0.0293 0.0000 -0.0167 0.0002 0.0039 0.0558 0.0375 0.3241 0.0006 -0.0002 3 FE 1s -0.0470 0.0000 -0.0424 -0.0008 -0.0687 0.0654 0.0436 0.6324 0.0013 -0.0004 4 FE 1s 0.4175 -0.0003 0.5155 0.0121 0.9494 0.5428 0.3703 -4.5080 -0.0096 0.0018 5 FE 1s -6.6577 -0.0007 -7.8303 0.0728 5.6456 -11.1394 -7.4890 1.0051 0.0215 -0.0510 6 FE 1s 0.9338 0.0015 -8.2479 0.0425 3.2835 -3.7700 -2.5357 0.2457 0.0015 -0.0027 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0016 0.0024 0.0000 -0.0141 -0.0222 8 FE 2px 0.0000 -0.0183 0.0000 -0.0075 0.0000 -0.0117 0.0173 0.0003 -0.1032 -0.1632 9 FE 2px 0.0000 -0.0127 0.0000 -0.0322 0.0004 0.0166 -0.0246 0.0002 -0.0979 -0.1004 10 FE 2px 0.0000 0.1931 0.0001 0.6253 -0.0081 -0.3566 0.5300 -0.0051 2.3757 1.6634 11 FE 2px 0.0006 4.1438 0.0016 2.3632 -0.0305 -1.1349 1.6835 -0.0005 0.8687 -2.5127 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0003 0.0085 0.0057 0.0121 0.0000 0.0000 13 FE 2pz -0.0357 0.0000 -0.0221 0.0001 -0.0019 0.0625 0.0421 0.0890 0.0001 -0.0001 14 FE 2pz 0.0224 0.0000 0.0171 -0.0001 -0.0116 -0.0680 -0.0458 0.0335 0.0002 -0.0001 15 FE 2pz -0.3293 0.0002 -0.2409 -0.0006 0.0209 1.1775 0.7909 -1.4515 -0.0048 0.0034 16 FE 2pz 3.2932 -0.0007 5.1298 -0.0393 -3.0858 6.6456 4.4711 -0.3501 -0.0064 0.0122 17 FE 3d0 -0.0341 0.0001 -0.0386 -0.0012 -0.0790 0.0550 0.0368 -0.0225 0.0000 0.0000 18 FE 3d0 0.0032 0.0000 -0.0062 -0.0006 -0.0424 -0.0136 -0.0092 -0.0179 0.0000 -0.0001 19 FE 3d0 0.5512 -0.0001 0.4682 -0.0051 -0.4016 -1.8773 -1.2624 0.9457 0.0025 0.0016 20 FE 3d1+ 0.0001 -0.0493 0.0000 0.0520 -0.0007 -0.0037 0.0053 -0.0003 -0.0084 -0.0848 21 FE 3d1+ 0.0000 -0.0037 0.0000 0.0438 -0.0006 -0.0006 0.0006 -0.0002 -0.0008 0.0478 22 FE 3d1+ -0.0004 -0.6882 -0.0003 -0.5098 0.0074 0.1225 -0.1808 0.0013 0.0748 0.0739 23 FE 3d2+ 0.0000 0.0080 0.0001 0.0887 -0.0009 0.0094 -0.0140 0.0006 -0.0026 0.0599 24 FE 3d2+ 0.0000 -0.0193 0.0000 0.0309 -0.0003 0.0051 -0.0075 0.0001 -0.0028 0.0091 25 FE 3d2+ 0.0002 0.4685 0.0002 0.2330 -0.0032 -0.2015 0.2982 0.0001 0.3077 -1.0655 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0029 -0.0009 -0.0001 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0020 0.0021 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0007 0.0012 -0.0016 -0.0003 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0003 -0.0002 0.0017 0.0007 -0.0001 30 O1 2pz -0.0285 -0.0587 -0.0013 0.0464 0.0774 -0.0017 0.1077 0.0729 0.0532 -0.1209 31 O1 2pz -0.0430 -0.0733 -0.0079 0.0497 0.1247 0.0350 0.1739 0.0667 0.1425 -0.2836 32 O1 2pz 0.4359 -0.5552 0.3791 -0.7514 -0.7681 -0.2248 -1.3908 0.9028 -2.4567 1.1164 33 O23 2pz -0.0567 0.0584 -0.0024 -0.0435 0.1563 0.1473 -0.0088 0.1461 -0.0529 0.1199 34 O23 2pz -0.0858 0.0730 -0.0157 -0.0451 0.2511 0.2784 0.0382 0.1340 -0.1424 0.2823 35 O23 2pz 0.8715 0.5562 0.7591 0.7214 -1.5620 -2.1686 -0.2267 1.7948 2.4592 -1.1002 36 N1 1s -0.0498 -0.0115 -0.0333 0.0060 0.0277 0.0856 0.0725 0.0995 -0.0206 -0.0925 37 N1 2px 0.0052 0.1111 0.0079 -0.3632 -0.0865 0.1015 -0.2883 -0.1401 0.3169 -0.0752 38 N1 2px 0.0001 0.0179 0.0047 -1.0738 -0.3127 0.3127 -0.8974 -0.6520 1.5230 -0.0357 39 N1 2py 0.0090 -0.0920 0.0137 0.2467 -0.1620 -0.0546 -0.1581 -0.2413 -0.1061 0.0355 40 N1 2py 0.0001 -0.2797 0.0082 0.8023 -0.5791 -0.2086 -0.4444 -1.1231 -0.1994 0.6092 41 N1 2pz 0.1203 -0.0135 0.1820 -0.1628 0.3181 -0.3670 -0.0135 -0.0787 -0.0755 0.0990 42 N1 2pz 0.0111 -0.0952 0.1717 -0.4338 0.9131 -0.9902 0.1027 -0.5780 -0.1906 1.0937 43 N2 1s -0.0249 0.0116 -0.0167 -0.0055 0.0140 0.0532 0.0209 0.0496 0.0207 0.0926 44 N2 2px -0.0052 -0.0241 -0.0079 0.0352 0.0917 0.1954 -0.1519 0.1390 0.0672 -0.0071 45 N2 2px 0.0000 -0.2334 -0.0045 0.1699 0.3275 0.5803 -0.4260 0.6470 0.5918 0.5090 46 N2 2pz 0.0603 0.0133 0.0913 0.1689 0.1567 -0.0215 -0.2476 -0.0393 0.0749 -0.0982 47 N2 2pz 0.0058 0.0950 0.0866 0.4505 0.4505 0.0396 -0.7427 -0.2887 0.1872 -1.0894 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1698 0.2099 0.2651 0.3382 0.3410 0.7410 0.7872 0.9715 1.2095 1.2177 1 FE 1s -0.0472 0.0472 -0.0001 0.1511 0.0008 -0.0001 0.0103 -0.0002 -0.0014 0.1220 2 FE 1s -0.1081 0.0579 -0.0003 0.2955 0.0015 0.0002 -0.0776 -0.0006 -0.0039 0.3262 3 FE 1s -0.1046 0.3286 -0.0004 0.5964 0.0031 -0.0015 0.4877 0.0001 -0.0028 0.2330 4 FE 1s -0.5704 -3.9358 0.0032 -3.6062 -0.0175 0.0107 -3.6832 -0.0005 0.0273 -2.2812 5 FE 1s -27.0284 29.6825 0.0123 -6.1346 -0.0300 -0.0291 9.9172 0.0000 0.0614 -5.0460 6 FE 1s -2.2087 1.3964 0.0012 -1.0545 -0.0048 0.0008 -0.2677 0.0003 -0.0030 0.3747 7 FE 2px 0.0000 0.0000 -0.0094 0.0001 -0.0334 -0.0262 -0.0001 0.0060 -0.0046 -0.0001 8 FE 2px 0.0001 -0.0001 -0.0689 0.0010 -0.2465 -0.1972 -0.0006 0.0457 -0.0351 -0.0006 9 FE 2px 0.0000 -0.0001 -0.0826 0.0009 -0.2175 0.1124 0.0004 -0.0077 0.0797 0.0012 10 FE 2px 0.0004 0.0017 1.6469 -0.0197 4.5164 -0.8359 -0.0026 -0.4768 -0.4666 -0.0076 11 FE 2px 0.0059 -0.0005 0.8869 -0.0093 1.8421 1.2173 0.0033 0.0760 0.3806 0.0039 12 FE 2pz -0.0110 0.0123 0.0000 -0.0240 -0.0001 0.0001 -0.0397 0.0000 0.0000 -0.0060 13 FE 2pz -0.0804 0.0903 0.0001 -0.1769 -0.0009 0.0008 -0.2990 0.0000 0.0003 -0.0454 14 FE 2pz -0.1569 0.0351 0.0002 -0.2937 -0.0014 -0.0002 0.0856 -0.0001 0.0024 -0.1744 15 FE 2pz 4.7832 0.7067 -0.0058 6.8747 0.0323 -0.0054 1.9379 0.0009 -0.0463 3.8097 16 FE 2pz 7.3367 -6.7127 -0.0034 2.0966 0.0103 0.0015 -0.5334 -0.0004 -0.0088 0.5656 17 FE 3d0 0.0232 0.1118 0.0003 -0.2022 -0.0010 0.0004 -0.1445 0.0007 -0.0082 0.6850 18 FE 3d0 -0.0171 0.1528 0.0001 -0.0239 -0.0003 -0.0008 0.2965 -0.0002 0.0232 -1.9495 19 FE 3d0 -2.5133 -8.2136 0.0039 -2.1641 -0.0087 0.0117 -3.9790 0.0000 -0.0064 0.3411 20 FE 3d1+ 0.0002 -0.0001 -0.1183 -0.0004 0.0069 0.2353 0.0007 -0.3450 -0.7348 -0.0082 21 FE 3d1+ 0.0000 -0.0001 -0.0750 -0.0005 0.0949 -0.7984 -0.0025 0.7734 1.6867 0.0188 22 FE 3d1+ 0.0010 -0.0003 3.0732 0.0233 -4.6787 1.6154 0.0049 -1.3015 -0.5706 -0.0019 23 FE 3d2+ -0.0004 -0.0001 -0.1411 0.0006 0.0165 -0.1407 -0.0005 -0.7454 0.3210 0.0039 24 FE 3d2+ -0.0002 -0.0001 -0.1753 0.0001 0.0005 0.4825 0.0018 1.6392 -0.7145 -0.0098 25 FE 3d2+ 0.0049 0.0008 5.0032 0.0002 0.3250 0.0587 0.0000 -2.0115 -0.0728 0.0021 26 FE 4f0 -0.0036 -0.0042 0.0001 -0.0033 -0.0007 0.0003 -0.0036 -0.0001 0.0009 -0.0182 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0001 -0.0063 0.0012 -0.0003 0.0019 0.0096 0.0003 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0004 0.0063 -0.0019 0.0003 -0.0004 -0.0048 -0.0001 29 FE 4f3+ 0.0017 -0.0011 -0.0014 0.0054 0.0003 -0.0003 0.0002 0.0004 0.0000 0.0099 30 O1 2pz -0.0844 -0.0028 -0.0817 0.1483 -0.1587 -0.0616 0.0099 -0.0843 0.2076 -0.1239 31 O1 2pz -0.2022 -0.0302 -0.2169 0.3500 -0.5104 -0.0497 0.1854 0.0339 0.2194 0.3201 32 O1 2pz 1.9228 -4.2296 -2.1942 -0.2909 -0.3109 -0.5361 -2.2410 0.7508 0.0240 0.4812 33 O23 2pz -0.1691 -0.0051 0.0817 0.2945 0.1605 0.0614 0.0205 0.0844 -0.2020 -0.2529 34 O23 2pz -0.4061 -0.0595 0.2173 0.6944 0.5161 0.0482 0.3715 -0.0330 -0.2334 0.6277 35 O23 2pz 3.8599 -8.4598 2.1928 -0.5856 0.3071 0.5559 -4.4776 -0.7507 -0.0401 0.9691 36 N1 1s 0.0380 -0.0384 0.0051 -0.0319 0.0789 -0.1259 -0.1554 0.0008 -0.0249 -0.0158 37 N1 2px -0.0151 -0.1325 -0.1286 -0.1356 0.1081 0.0336 0.5687 0.1657 0.1996 0.2740 38 N1 2px 0.0069 -1.3157 -2.2711 0.5336 0.3971 -1.0932 -1.0841 0.4269 0.1144 0.1632 39 N1 2py -0.0262 -0.2291 0.1404 -0.2337 0.0092 0.7119 0.9870 -0.2773 0.2784 0.4765 40 N1 2py 0.0141 -2.2766 2.3896 0.9329 -0.4064 -0.7313 -1.8742 -0.5825 -0.1582 0.2783 41 N1 2pz 0.2397 0.0099 -0.0926 -0.1640 0.1027 0.4984 0.5620 0.1349 0.3283 -0.6829 42 N1 2pz 2.3488 1.9743 -0.9735 0.4986 0.8469 -1.0257 -0.9090 0.1475 -0.1003 0.4959 43 N2 1s 0.0187 -0.0192 -0.0051 -0.0153 -0.0790 0.1266 -0.0772 -0.0007 0.0252 -0.0075 44 N2 2px 0.0151 0.1323 0.0572 0.1345 0.0640 0.6383 -0.5672 -0.1568 0.3483 -0.2716 45 N2 2px -0.0082 1.3148 0.9339 -0.5354 -0.1610 -1.1894 1.0775 -0.2911 -0.0719 -0.1594 46 N2 2pz 0.1202 0.0048 0.0925 -0.0811 -0.1039 -0.5010 0.2788 -0.1358 -0.3192 -0.3500 47 N2 2pz 1.1773 0.9861 0.9700 0.2552 -0.8448 1.0296 -0.4498 -0.1471 0.0963 0.2536 Orbital 31 32 33 Energy 1.2811 1.2934 1.2981 1 FE 1s 0.0014 -0.0711 0.0019 2 FE 1s 0.0031 -0.1626 0.0042 3 FE 1s 0.0054 -0.2716 0.0083 4 FE 1s -0.0253 1.2230 -0.0341 5 FE 1s -0.0632 3.3356 -0.0837 6 FE 1s -0.0148 0.8383 -0.0264 7 FE 2px -0.0026 -0.0002 -0.0042 8 FE 2px -0.0200 -0.0012 -0.0322 9 FE 2px 0.0292 0.0020 0.0602 10 FE 2px -0.0357 -0.0030 -0.2185 11 FE 2px -0.5523 -0.0252 -0.4605 12 FE 2pz 0.0000 -0.0010 0.0001 13 FE 2pz 0.0001 -0.0078 0.0007 14 FE 2pz -0.0030 0.1522 -0.0045 15 FE 2pz 0.0410 -2.0205 0.0546 16 FE 2pz 0.0314 -1.7163 0.0501 17 FE 3d0 0.0081 -0.3991 0.0104 18 FE 3d0 -0.0227 1.1359 -0.0297 19 FE 3d0 0.0288 -1.5751 0.0469 20 FE 3d1+ -0.1556 -0.0021 -0.0172 21 FE 3d1+ 0.4613 0.0098 0.1508 22 FE 3d1+ -1.7175 -0.0232 0.2913 23 FE 3d2+ -0.1387 -0.0011 0.0597 24 FE 3d2+ 0.3067 -0.0004 -0.2482 25 FE 3d2+ -1.9733 -0.0304 0.1397 26 FE 4f0 -0.0007 0.0091 -0.0007 27 FE 4f1+ 0.0023 0.0003 -0.0028 28 FE 4f2+ 0.0008 -0.0005 -0.0009 29 FE 4f3+ 0.0011 -0.0062 0.0007 30 O1 2pz -0.0745 0.1745 -0.1462 31 O1 2pz 0.1765 -0.4406 0.3468 32 O1 2pz 0.6810 -0.0673 -0.5300 33 O23 2pz 0.0640 0.3642 0.1287 34 O23 2pz -0.1501 -0.9142 -0.3042 35 O23 2pz -0.6773 -0.1233 0.5287 36 N1 1s 0.0115 0.0327 0.0150 37 N1 2px -1.0441 0.2381 -1.4013 38 N1 2px 1.6308 -0.3730 1.4108 39 N1 2py 1.0301 0.5439 0.1204 40 N1 2py -1.3454 -0.7961 0.0142 41 N1 2pz -0.6211 -1.1966 0.6598 42 N1 2pz 0.8747 1.8969 -0.5597 43 N2 1s -0.0124 0.0152 -0.0164 44 N2 2px 0.3854 -0.3124 -0.5662 45 N2 2px -0.3744 0.4610 0.6776 46 N2 2pz 0.6526 -0.6089 -0.6017 47 N2 2pz -0.9262 0.9461 0.4698 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1154 -0.7843 -0.7731 -1.0501 -0.9908 -0.1375 -0.0344 -0.0006 0.0110 0.0838 1 FE 2py 0.1581 0.0197 -0.0019 0.0005 -0.0025 -0.0025 -0.0010 -0.0029 0.0000 0.0140 2 FE 2py 1.0485 0.1414 -0.0132 0.0038 -0.0180 -0.0183 -0.0075 -0.0209 -0.0002 0.1030 3 FE 2py 0.5514 0.0655 -0.0390 0.0031 0.0097 -0.0127 -0.0322 0.0296 0.0003 0.0979 4 FE 2py 0.0000 -0.1757 -0.1258 -0.0073 0.0896 0.1940 0.6244 -0.6372 -0.0065 -2.3771 5 FE 2py -0.0015 -0.2251 0.3763 -0.0035 -0.1008 4.1418 2.3673 -2.0262 -0.0168 -0.8699 6 FE 3d2- 0.0011 0.0618 0.1071 -1.0237 0.7514 -0.0079 -0.0854 -0.0168 0.0001 -0.0025 7 FE 3d2- 0.0003 0.0177 0.1015 -0.2763 0.1805 0.0194 -0.0287 -0.0088 0.0000 -0.0028 8 FE 3d2- 0.0024 0.0682 -0.0045 0.0210 -0.0233 -0.4690 -0.2297 0.3610 0.0022 0.3075 9 FE 3d1- 0.0014 0.0392 0.1288 0.7424 1.0377 -0.0472 0.0500 -0.0062 -0.0002 0.0078 10 FE 3d1- 0.0018 -0.0046 0.1320 0.2081 0.2621 -0.0023 0.0423 -0.0005 -0.0001 0.0004 11 FE 3d1- 0.0030 -0.1462 0.4129 -0.0191 -0.1977 -0.6880 -0.5133 0.2166 0.0022 -0.0734 12 FE 4f3- -0.0019 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- 0.0005 -0.0029 -0.0007 -0.0005 0.0009 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0006 0.0002 -0.0001 -0.0001 -0.0010 -0.0018 0.0000 -0.0002 15 O23 2pz -0.0066 0.6886 0.4172 0.0457 -0.1739 0.1012 -0.0787 0.1556 0.0013 0.0918 16 O23 2pz -0.0065 0.5974 0.2870 0.0454 -0.1693 0.1266 -0.0835 0.2151 0.0020 0.2469 17 O23 2pz -0.0017 -0.0868 0.3568 -0.0124 -0.1256 0.9626 1.2806 -1.7751 -0.0167 -4.2575 18 N1 1s 0.0026 -0.0937 0.1741 -0.0011 -0.0355 -0.0202 0.0099 -0.0215 -0.0002 0.0359 19 N1 2px -0.0019 0.2432 -0.4313 -0.0039 0.1016 -0.0918 0.2474 0.1037 -0.4463 0.1058 20 N1 2px -0.0027 0.2010 -0.4107 0.0018 0.1318 -0.2789 0.8040 0.2617 -1.4967 0.1981 21 N1 2py -0.0031 0.4025 -0.7444 0.0055 0.1780 0.0054 -0.0757 0.4105 0.2605 -0.1953 22 N1 2py -0.0049 0.5154 -0.9156 0.0070 0.3006 -0.3037 -0.1376 1.2055 0.8712 -1.2968 23 N1 2pz -0.0027 0.3432 -0.6134 0.0105 0.1445 -0.0226 -0.2880 -0.3353 -0.0012 0.1297 24 N1 2pz -0.0037 0.3875 -0.7521 0.0097 0.2523 -0.1632 -0.7664 -1.1061 -0.0045 0.3251 25 N2 2py 0.0001 -0.0093 0.0011 0.0061 0.0011 0.0825 -0.2539 0.1202 -0.2570 -0.1887 26 N2 2py -0.0003 0.0840 -0.1025 0.0019 0.0362 0.0905 -0.7701 0.3916 -0.8615 -0.8175 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1356 0.2646 0.3412 0.7408 0.9687 1.2073 1.2523 1.2809 1.2982 1 FE 2py 0.0222 0.0093 0.0333 -0.0262 -0.0060 -0.0046 0.0000 -0.0027 0.0041 2 FE 2py 0.1628 0.0683 0.2464 -0.1971 -0.0456 -0.0354 -0.0002 -0.0206 0.0317 3 FE 2py 0.1003 0.0822 0.2176 0.1121 0.0077 0.0805 0.0005 0.0301 -0.0592 4 FE 2py -1.6626 -1.6387 -4.5199 -0.8329 0.4758 -0.4737 -0.0005 -0.0352 0.2147 5 FE 2py 2.5158 -0.8835 -1.8430 1.2161 -0.0750 0.3806 -0.0073 -0.5649 0.4485 6 FE 3d2- 0.0585 -0.1377 0.0162 0.1397 -0.7361 -0.3172 0.0009 0.1358 0.0613 7 FE 3d2- 0.0076 -0.1717 -0.0004 -0.4849 1.6426 0.7154 -0.0015 -0.3015 -0.2527 8 FE 3d2- -1.0662 4.9989 0.3354 -0.0588 -2.0229 0.0805 0.0164 1.9662 0.1845 9 FE 3d1- 0.0825 0.1156 -0.0063 0.2337 0.3411 -0.7266 -0.0016 -0.1511 0.0128 10 FE 3d1- -0.0498 0.0722 -0.0943 -0.8027 -0.7763 1.6896 0.0051 0.4571 -0.1379 11 FE 3d1- -0.0723 -3.0784 4.6727 1.6166 1.3127 -0.5726 -0.0142 -1.7086 -0.3293 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0013 -0.0009 13 FE 4f2- 0.0021 0.0016 0.0066 0.0019 -0.0002 0.0050 -0.0003 -0.0011 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0022 0.0091 0.0000 0.0022 0.0021 15 O23 2pz -0.2084 -0.1409 -0.2762 0.1076 -0.1451 -0.3541 0.0018 0.1282 -0.2398 16 O23 2pz -0.4902 -0.3743 -0.8890 0.0874 0.0571 -0.3957 -0.0047 -0.2995 0.5664 17 O23 2pz 1.9272 -3.7963 -0.5429 0.9400 1.3096 -0.0508 -0.0058 -1.1541 -0.9431 18 N1 1s 0.1604 -0.0085 -0.1368 -0.2187 -0.0014 -0.0440 0.0003 0.0219 -0.0273 19 N1 2px -0.0357 -0.1406 -0.0107 0.7137 0.2750 0.2891 -1.3926 1.0536 -0.1199 20 N1 2px -0.6092 -2.3909 0.4057 -0.7362 0.5880 -0.1608 0.9875 -1.3665 -0.0177 21 N1 2py 0.0339 -0.0333 -0.1210 0.8590 0.1530 0.5303 0.8043 0.1225 1.2414 22 N1 2py -0.6687 -0.4892 0.0783 -1.9471 0.2470 -0.0611 -0.5688 0.0918 -1.3893 23 N1 2pz -0.1712 0.1606 -0.1789 0.8649 -0.2321 0.5582 -0.0036 -1.0887 -1.1013 24 N1 2pz -1.8921 1.6844 -1.4617 -1.7804 -0.2619 -0.1684 0.0093 1.5547 0.9010 25 N2 2py 0.0477 0.1051 -0.0513 -0.1889 -0.1621 0.0154 -0.8201 -0.8304 0.7123 26 N2 2py 0.1927 1.8254 -0.3123 -0.3357 -0.3854 0.1083 0.5910 1.2148 -0.6708 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 22u uu u0u uu -0.326425 0.106553 3 22u uu 0uu uu -0.112985 0.012766 5 2u2 uu u0u uu -0.099652 0.009931 6 2u2 uu 0uu uu 0.334797 0.112089 13 2uu 2u uuu u0 -0.099226 0.009846 14 2uu 2u uuu 0u -0.325529 0.105969 19 2uu u2 uuu u0 -0.329148 0.108339 20 2uu u2 uuu 0u 0.089755 0.008056 28 2u0 uu 2uu uu -0.323035 0.104352 29 2u0 uu u2u uu -0.115686 0.013383 34 20u uu 2uu uu -0.094343 0.008901 35 20u uu u2u uu 0.325133 0.105712 39 udu uu uu2 uu 0.174717 0.030526 45 uud uu uu2 uu -0.098435 0.009689 54 uuu du uu2 uu 0.069502 0.004831 61 2uu u0 uuu 2u 0.107825 0.011626 62 2uu u0 uuu u2 0.334260 0.111730 67 2uu 0u uuu 2u 0.331805 0.110094 68 2uu 0u uuu u2 -0.087009 0.007570 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.06 0.15 Integral section 0.00 0.00 Orbital transfm. 0.09 0.10 3-part. density 2.26 20.21 Integral section 0.24 0.64 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 236 244 239 244 Cond nr: .12E+12 .77E+12 .96E+11 .26E+12 CPU sec: 140.0 143.9 137.6 127.9 549.5 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .38E+10 .14E+06 .95E+06 .12E+06 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 38. 35. .16E+05 33. CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .15E+10 .45E+10 .78E+10 .51E+10 CPU sec: 142.8 109.2 111.1 117.3 480.4 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .28E+07 .17E+06 .18E+06 .16E+06 CPU sec: 0.3 0.2 0.4 0.2 1.2 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 15. 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 15. 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .44E+06 .22E+05 .43E+05 .19E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.6 1.6 2.0 1.6 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 2.0 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 2.0 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 283.2 253.4 249.2 245.4 1031.2 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3237996 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.019567-0.048793-0.071499-0.225698-0.130327-0.103315-0.177480-0.584401-1.321946 0.010899 2 0.019335-0.049024-0.071879-0.225287-0.130565-0.103556-0.177587-0.584656-1.323219 0.002107 3 0.019326-0.049027-0.071914-0.225267-0.130552-0.103571-0.177600-0.584647-1.323253 0.000809 4 0.019347-0.049009-0.071895-0.225296-0.130542-0.103569-0.177591-0.584632-1.323186 0.000092 5 0.019346-0.049009-0.071896-0.225295-0.130541-0.103569-0.177591-0.584631-1.323188 0.000029 6 0.019346-0.049008-0.071896-0.225297-0.130541-0.103570-0.177591-0.584630-1.323186 0.000017 7 0.019346-0.049008-0.071896-0.225297-0.130541-0.103569-0.177591-0.584631-1.323187 0.000001 8 0.019346-0.049008-0.071896-0.225297-0.130541-0.103569-0.177591-0.584631-1.323186 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00438930 0.00438446 0.00662736 0.00394518 0.01934630 VJTIP 0.00000585 -0.00001507 -0.00001709 -0.00000401 -0.00003032 VJTIM -0.00725757 -0.01747042 -0.00698788 -0.01726199 -0.04897786 ATVX -0.03925119 -0.00944737 -0.01406798 -0.00912941 -0.07189595 AIVX -0.05207047 -0.04001280 -0.09345530 -0.03975793 -0.22529650 VJAIP -0.01727539 -0.01637695 -0.02352465 -0.01504814 -0.07222513 VJAIM -0.01414254 -0.01346090 -0.01848306 -0.01222949 -0.05831600 BVATP -0.00702954 -0.00227882 -0.00651481 -0.00226033 -0.01808349 BVATM -0.01699975 -0.02579048 -0.01690593 -0.02578979 -0.08548594 BJATP -0.02973120 -0.01496328 -0.02351106 -0.01462109 -0.08282663 BJATM -0.03455457 -0.01655899 -0.02735150 -0.01629902 -0.09476407 BJAIP -0.16318673 -0.09371843 -0.09023020 -0.04962651 -0.39676187 BJAIM -0.03396086 -0.04763295 -0.05431662 -0.05195855 -0.18786898 Summed: -0.41106466 -0.29334199 -0.36873873 -0.25004107 -1.32318646 Reference energy: -303.5614643539 E2 (Non-variational): -1.3231864567 Shift correction: -0.0200876832 E2 (Variational): -1.3432741400 Total energy: -304.9047384939 Residual norm: 0.0000000592 Reference weight: 0.71060 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1754653899 One Inactive Excited: -0.3835409014 Two Inactive Excited: -0.7641801655 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.01439421 -0.00000053 0.00000007 0.00000000 VJTU 1 Mu1.0002 In1.004 0.05943248 -0.00000075 0.00000032 0.00000000 VJTU 1 Mu1.0003 In1.004 0.06186044 0.00000029 -0.00000016 0.00000000 VJTU 1 Mu1.0004 In1.004 0.06905911 0.00000031 -0.00000021 0.00000000 VJTU 1 Mu1.0005 In1.004 0.07756958 -0.00000018 0.00000012 0.00000000 VJTU 1 Mu1.0006 In1.004 0.08509203 0.00003640 -0.00001941 0.00000000 VJTU 1 Mu1.0007 In1.004 0.08606713 -0.00003553 0.00001920 0.00000000 VJTU 1 Mu1.0008 In1.004 0.09744724 0.00007328 -0.00004795 0.00000000 VJTU 1 Mu1.0009 In1.004 0.11558764 0.00005877 -0.00004394 0.00000000 VJTU 1 Mu1.0010 In1.004 0.11668047 -0.00005224 0.00003723 0.00000000 VJTU 1 Mu1.0011 In1.004 0.11895045 -0.00000720 0.00000541 0.00000000 VJTU 1 Mu1.0012 In1.004 0.13648505 0.00000376 -0.00000283 0.00000000 VJTU 1 Mu1.0013 In1.004 0.14789723 -0.00000282 0.00000254 0.00000000 VJTU 1 Mu1.0014 In1.004 0.15535485 0.00000067 -0.00000065 0.00000000 VJTU 1 Mu1.0015 In1.004 0.17795304 0.00000194 -0.00000194 0.00000000 VJTU 1 Mu1.0016 In1.004 0.19621608 0.00000336 -0.00000362 0.00000000 VJTU 1 Mu1.0017 In1.004 0.20607493 -0.00000194 0.00000208 0.00000000 VJTU 1 Mu1.0018 In1.004 0.20804300 -0.00000017 0.00000014 0.00000000 VJTU 1 Mu1.0019 In1.004 0.22323140 -0.00000206 0.00000252 0.00000000 VJTU 1 Mu1.0020 In1.004 0.23170557 -0.00000692 0.00000825 0.00000000 VJTU 1 Mu1.0021 In1.004 0.23927014 0.00001155 -0.00001371 0.00000000 VJTU 1 Mu1.0022 In1.004 0.24174789 -0.00001253 0.00001438 0.00000000 VJTU 1 Mu1.0023 In1.004 0.24269916 -0.00001956 0.00002359 0.00000000 VJTU 1 Mu1.0024 In1.004 0.24785531 0.00003039 -0.00003666 0.00000000 VJTU 1 Mu1.0025 In1.004 0.25374263 -0.00001490 0.00001902 0.00000000 VJTU 1 Mu1.0026 In1.004 0.25390401 -0.00000211 0.00001716 0.00000000 VJTU 1 Mu1.0027 In1.004 0.25416300 -0.00001981 0.00002479 0.00000000 VJTU 1 Mu1.0028 In1.004 0.25443712 0.00001247 -0.00001562 0.00000000 VJTU 1 Mu1.0029 In1.004 0.25489934 -0.00001262 0.00001475 0.00000000 VJTU 1 Mu1.0030 In1.004 0.25569375 -0.00001877 0.00002328 0.00000000 VJTU 1 Mu1.0031 In1.004 0.25743977 0.00000398 -0.00000669 0.00000000 VJTU 1 Mu1.0032 In1.004 0.25818443 -0.00000170 0.00000277 0.00000000 VJTU 1 Mu1.0033 In1.004 0.26015822 0.00000181 -0.00000229 0.00000000 VJTU 1 Mu1.0034 In1.004 0.26042901 -0.00003205 0.00004004 0.00000000 VJTU 1 Mu1.0035 In1.004 0.26223913 0.00002589 -0.00003387 0.00000000 VJTU 1 Mu1.0036 In1.004 0.26422762 -0.00002241 0.00002971 0.00000000 VJTU 1 Mu1.0037 In1.004 0.26656858 0.00003119 -0.00004030 0.00000000 VJTU 1 Mu1.0038 In1.004 0.26820790 -0.00000293 0.00000320 0.00000000 VJTU 1 Mu1.0039 In1.004 0.27235722 -0.00001609 -0.00000533 0.00000000 VJTU 1 Mu1.0040 In1.004 0.27245312 0.00002000 -0.00002274 0.00000000 VJTU 1 Mu1.0041 In1.004 0.27301990 -0.00005603 0.00007246 0.00000000 VJTU 1 Mu1.0042 In1.004 0.27353881 0.00002253 -0.00003082 0.00000000 VJTU 1 Mu1.0043 In1.004 0.27485915 -0.00000148 0.00000198 0.00000000 VJTU 1 Mu1.0044 In1.004 0.27680083 -0.00000265 0.00000341 0.00000000 VJTU 1 Mu1.0045 In1.004 0.27814345 0.00001117 -0.00001446 0.00000000 VJTU 1 Mu1.0046 In1.004 0.27897013 0.00000170 -0.00000269 0.00000000 VJTU 1 Mu1.0047 In1.004 0.28149029 -0.00000644 0.00000748 0.00000000 VJTU 1 Mu1.0048 In1.004 0.28262885 -0.00000854 0.00001049 0.00000000 VJTU 1 Mu1.0049 In1.004 0.28349845 -0.00000606 0.00000725 0.00000000 VJTU 1 Mu1.0050 In1.004 0.28594680 0.00006336 -0.00008148 -0.00000001 VJTU 1 Mu1.0051 In1.004 0.28720376 -0.00000902 0.00001207 0.00000000 VJTU 1 Mu1.0052 In1.004 0.28785285 0.00003982 -0.00005388 0.00000000 VJTU 1 Mu1.0053 In1.004 0.29040558 0.00001048 -0.00001197 0.00000000 VJTU 1 Mu1.0054 In1.004 0.29421791 0.00002428 -0.00003363 0.00000000 VJTU 1 Mu1.0055 In1.004 0.29463257 0.00003564 -0.00004431 0.00000000 VJTU 1 Mu1.0056 In1.004 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0.00013039 0.00000001 VJTIP 2 Mu2.0007 In2.006 In1.009 -0.55438015 -0.00085675 -0.00113278 0.00000097 VJTIP 2 Mu2.0008 In2.006 In1.009 -0.51619342 -0.00006800 -0.00011350 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.009 -0.50081134 0.00010001 0.00015687 0.00000002 VJTIP 2 Mu2.0010 In2.006 In1.009 -0.49557974 0.00007596 0.00011600 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.009 -0.46266815 -0.00014219 -0.00019243 0.00000003 VJTIP 2 Mu2.0012 In2.006 In1.009 -0.44116646 0.00015236 0.00025140 0.00000004 VJTIP 2 Mu2.0001 In2.006 In1.010 -0.80232709 0.00000355 0.00000742 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.010 -0.77931676 -0.00001937 -0.00002136 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.010 -0.75605955 0.00000958 0.00001375 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.010 -0.74576956 -0.00000303 -0.00000700 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.010 -0.70681936 0.00001924 0.00002356 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.010 -0.67973426 0.00016035 0.00021127 0.00000003 VJTIP 2 Mu2.0007 In2.006 In1.010 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Mu2.0008 In4.002 In3.004 -0.36816962 0.00023101 0.00027932 0.00000006 VJTIP 2 Mu2.0009 In4.002 In3.004 -0.35278754 0.00033226 0.00040995 0.00000014 VJTIP 2 Mu2.0010 In4.002 In3.004 -0.34755594 0.00037403 0.00045937 0.00000017 VJTIP 2 Mu2.0011 In4.002 In3.004 -0.31464435 0.00061896 0.00080292 0.00000050 VJTIP 2 Mu2.0012 In4.002 In3.004 -0.29314266 0.00090008 0.00108811 0.00000098 VJTIP 2 Mu2.0001 In4.002 In3.005 -0.69382770 0.00000008 -0.00000219 0.00000000 VJTIP 2 Mu2.0002 In4.002 In3.005 -0.67081738 0.00001115 0.00008141 0.00000000 VJTIP 2 Mu2.0003 In4.002 In3.005 -0.64756016 0.00002915 0.00004658 0.00000000 VJTIP 2 Mu2.0004 In4.002 In3.005 -0.63727017 -0.00001558 -0.00002019 0.00000000 VJTIP 2 Mu2.0005 In4.002 In3.005 -0.59831998 0.00001629 0.00009409 0.00000000 VJTIP 2 Mu2.0006 In4.002 In3.005 -0.57123487 0.00002216 0.00008149 0.00000000 VJTIP 2 Mu2.0007 In4.002 In3.005 -0.49537209 -0.00005396 -0.00003784 0.00000000 VJTIP 2 Mu2.0008 In4.002 In3.005 -0.45718537 -0.00044191 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0.00000071 VJTIP 2 Mu2.0010 In4.002 In3.007 -0.47165938 0.00084081 0.00110825 0.00000093 VJTIP 2 Mu2.0011 In4.002 In3.007 -0.43874779 0.00092719 0.00126146 0.00000117 VJTIP 2 Mu2.0012 In4.002 In3.007 -0.41724610 0.00183313 0.00230863 0.00000423 VJTIP 2 Mu2.0001 In4.003 In3.004 -0.61605523 0.00000254 0.00000946 0.00000000 VJTIP 2 Mu2.0002 In4.003 In3.004 -0.59304490 0.00000366 0.00000934 0.00000000 VJTIP 2 Mu2.0003 In4.003 In3.004 -0.56978769 -0.00001833 -0.00001691 0.00000000 VJTIP 2 Mu2.0004 In4.003 In3.004 -0.55949770 0.00001358 0.00003365 0.00000000 VJTIP 2 Mu2.0005 In4.003 In3.004 -0.52054750 -0.00000982 -0.00000698 0.00000000 VJTIP 2 Mu2.0006 In4.003 In3.004 -0.49346240 -0.00002216 -0.00002065 0.00000000 VJTIP 2 Mu2.0007 In4.003 In3.004 -0.41759962 0.00013087 0.00017179 0.00000002 VJTIP 2 Mu2.0008 In4.003 In3.004 -0.37941289 0.00011402 0.00020398 0.00000002 VJTIP 2 Mu2.0009 In4.003 In3.004 -0.36403080 0.00030399 0.00041325 0.00000013 VJTIP 2 Mu2.0010 In4.003 In3.004 -0.35879921 0.00035686 0.00049591 0.00000018 VJTIP 2 Mu2.0011 In4.003 In3.004 -0.32588762 0.00018359 0.00024031 0.00000004 VJTIP 2 Mu2.0012 In4.003 In3.004 -0.30438593 0.00058785 0.00074113 0.00000044 VJTIP 2 Mu2.0001 In4.003 In3.005 -0.70507097 0.00000630 -0.00001470 0.00000000 VJTIP 2 Mu2.0002 In4.003 In3.005 -0.68206065 -0.00002463 0.00014961 0.00000000 VJTIP 2 Mu2.0003 In4.003 In3.005 -0.65880343 0.00005630 0.00026496 0.00000001 VJTIP 2 Mu2.0004 In4.003 In3.005 -0.64851344 -0.00002921 -0.00008431 0.00000000 VJTIP 2 Mu2.0005 In4.003 In3.005 -0.60956325 0.00006062 0.00063910 0.00000004 VJTIP 2 Mu2.0006 In4.003 In3.005 -0.58247814 0.00005373 0.00029247 0.00000002 VJTIP 2 Mu2.0007 In4.003 In3.005 -0.50661536 -0.00000378 0.00002143 0.00000000 VJTIP 2 Mu2.0008 In4.003 In3.005 -0.46842864 -0.00028855 -0.00038058 0.00000011 VJTIP 2 Mu2.0009 In4.003 In3.005 -0.45304655 -0.00006009 -0.00002896 0.00000000 VJTIP 2 Mu2.0010 In4.003 In3.005 -0.44781495 -0.00006389 -0.00009995 0.00000001 VJTIP 2 Mu2.0011 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0.00002574 0.00003875 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.47039337 -0.00008251 -0.00011187 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.46675477 -0.00007749 -0.00008046 0.00000001 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.42293276 0.00003505 0.00005530 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.41541984 0.00008845 0.00010783 0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.002 0.20888177 0.00015147 -0.00012777 -0.00000002 VJTIM 1 Mu1.0002 In2.006 In2.002 0.21699858 -0.00075336 0.00067301 -0.00000051 VJTIM 1 Mu1.0003 In2.006 In2.002 0.22215277 -0.00007323 0.00006084 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.002 0.23045263 0.00004972 -0.00005013 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.002 0.23577924 0.00067636 -0.00066345 -0.00000045 VJTIM 1 Mu1.0006 In2.006 In2.002 0.23941784 -0.00052857 0.00052895 -0.00000028 VJTIM 1 Mu1.0007 In2.006 In2.002 0.28323985 0.00001227 -0.00001396 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.002 0.29075277 0.00000262 -0.00000524 0.00000000 VJTIM 1 Mu1.0001 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0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.49834653 0.00008471 0.00008040 0.00000001 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.45452453 -0.00001825 -0.00002414 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.44701160 -0.00002081 -0.00002542 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.57757822 0.00010404 0.00011164 0.00000001 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.56946141 -0.00048709 -0.00050082 0.00000024 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.56430722 0.00001906 0.00001223 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.55600737 0.00006465 0.00006296 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.55068075 0.00042149 0.00046334 0.00000020 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.54704215 -0.00036215 -0.00039561 0.00000014 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.50322015 0.00001219 0.00001225 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.49570722 -0.00001171 -0.00001428 0.00000000 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.37801665 0.00008367 0.00010540 0.00000001 VJTIM 1 Mu1.0002 In3.005 In3.004 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Mu1.0007 In3.006 In3.004 -0.31182790 0.00064268 0.00056179 0.00000036 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.30431497 0.00114019 0.00107749 0.00000123 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.47520172 -0.00020391 -0.00019716 0.00000004 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.46708491 -0.00009111 -0.00011215 0.00000001 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.46193072 0.00010445 0.00004096 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.45363086 0.00002690 0.00005438 0.00000000 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.44830425 0.00092255 0.00079161 0.00000073 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.44466564 -0.00276664 -0.00357202 0.00000988 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.40084364 -0.00002666 -0.00002801 0.00000000 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.39333072 -0.00022316 -0.00027855 0.00000006 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41310434 -0.00000313 -0.00006087 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.40498753 0.00000860 0.00001207 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.39983334 -0.00000231 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In3.005 -0.42024909 0.00248300 0.00208462 0.00000518 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51028941 -0.00010496 -0.00005219 0.00000001 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.50217261 0.00020559 0.00025423 0.00000005 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.49701841 0.00058788 0.00060875 0.00000036 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.48871856 0.00026369 0.00015865 0.00000004 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.48339195 -0.00024611 -0.00025585 0.00000006 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.47975334 -0.00009055 -0.00006970 0.00000001 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.43593134 -0.00173745 -0.00141935 0.00000247 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.42841841 -0.00353765 -0.00298181 0.00001055 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.48334774 -0.00060936 -0.00058873 0.00000036 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47523093 -0.00175076 -0.00182339 0.00000319 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.47007673 0.00013750 0.00008320 0.00000001 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.46177688 -0.00000317 0.00001582 0.00000000 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.45645027 -0.00014925 -0.00013958 0.00000002 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.45281166 -0.00020626 -0.00021252 0.00000004 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.40898966 -0.00005906 -0.00006083 0.00000000 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.40147673 -0.00028084 -0.00033146 0.00000009 VJTIM 2 Mu2.0001 In2.002 In1.008 0.26974948 0.00000625 -0.00000655 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.28131137 -0.00000095 0.00000339 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.24229667 -0.00011152 0.00011232 -0.00000001 VJTIM 2 Mu2.0002 In2.002 In1.009 0.25385856 0.00047484 -0.00055390 -0.00000026 VJTIM 2 Mu2.0003 In2.002 In1.009 0.29350808 0.00011071 -0.00010596 -0.00000001 VJTIM 2 Mu2.0004 In2.002 In1.009 0.29889681 -0.00035524 0.00044182 -0.00000016 VJTIM 2 Mu2.0001 In2.002 In1.010 0.19280534 -0.00019904 0.00019076 -0.00000004 VJTIM 2 Mu2.0002 In2.002 In1.010 0.20436723 0.00046530 -0.00047265 -0.00000022 VJTIM 2 Mu2.0003 In2.002 In1.010 0.24401675 0.00005526 -0.00005707 0.00000000 VJTIM 2 Mu2.0004 In2.002 In1.010 0.24940548 -0.00066972 0.00073261 -0.00000049 VJTIM 2 Mu2.0005 In2.002 In1.010 0.25213468 -0.00004008 0.00004501 0.00000000 VJTIM 2 Mu2.0006 In2.002 In1.010 0.25743672 -0.00005459 -0.00001235 0.00000000 VJTIM 2 Mu2.0007 In2.002 In1.010 0.25767984 -0.00190986 0.00206222 -0.00000394 VJTIM 2 Mu2.0008 In2.002 In1.010 0.26114394 -0.00021864 0.00017242 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.21407342 0.00000911 0.00000453 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.20251152 0.00000782 0.00000703 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.16286201 0.00072210 0.00019329 0.00000014 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.15747327 -0.00014751 -0.00007635 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.15474407 -0.00015324 -0.00007735 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.14944204 0.00013524 0.00011878 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.14919891 -0.00035955 -0.00023604 0.00000008 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.14573482 0.00040994 0.00025434 0.00000010 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.10523350 0.00215404 0.00039198 0.00000084 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.10136259 -0.00115774 -0.00031249 0.00000036 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.09556118 -0.00004240 -0.00003248 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.08967652 0.00015134 0.00006494 0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.27399065 -0.00024233 -0.00028392 0.00000007 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.26242875 0.00017813 0.00022094 0.00000004 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.22277924 0.00002802 0.00001831 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.21739050 -0.00163893 -0.00166249 0.00000272 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.21466130 -0.00002499 -0.00002399 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.20935927 0.00023657 0.00021930 0.00000005 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.20911614 -0.00156540 -0.00154045 0.00000241 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.20565205 -0.00211233 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VJTIM 2 Mu2.0010 In2.003 In1.009 -0.27262882 0.00006285 0.00008609 0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.26682742 0.00167798 0.00157416 0.00000264 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.26094275 -0.00457425 -0.00483991 0.00002214 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.43483098 0.00085840 0.00103535 0.00000089 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.42326909 0.00022962 0.00021224 0.00000005 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.38361957 -0.00008014 -0.00010327 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.37823084 0.00270458 0.00321380 0.00000869 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.37550163 0.00018194 0.00020834 0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.37019960 0.00028391 0.00025028 0.00000007 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.36995647 0.00595962 0.00670427 0.00003995 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.36649238 0.00128143 0.00141009 0.00000181 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.32599106 -0.00011121 -0.00013110 0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.32212015 0.00017953 0.00021184 0.00000004 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.31631875 -0.00285518 -0.00299311 0.00000855 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.31043408 0.00269846 0.00299545 0.00000808 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26014444 -0.00001284 0.00001219 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.27170634 0.00001780 -0.00002250 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24350357 -0.00016040 0.00016285 -0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25506546 0.00045237 -0.00052131 -0.00000024 VJTIM 2 Mu2.0003 In2.004 In1.005 0.29471498 -0.00008055 0.00008094 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.32420147 -0.00000347 -0.00000081 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.31263958 -0.00000209 -0.00000193 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.27299006 -0.00085826 -0.00031732 0.00000027 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.26760133 -0.00003156 -0.00003955 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.26487213 0.00066304 0.00037753 0.00000025 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.25957009 -0.00062226 -0.00070756 0.00000044 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.25932697 0.00079085 0.00090396 0.00000071 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.25586287 -0.00069486 -0.00076783 0.00000053 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.21536155 0.00126009 0.00014294 0.00000018 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.21149064 -0.00059520 -0.00022458 0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.20568924 0.00001031 -0.00000103 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.19980457 0.00007084 0.00005005 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.38411870 0.00058650 0.00070834 0.00000042 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.37255681 0.00021931 0.00021040 0.00000005 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.33290729 0.00008297 0.00009975 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.32751856 -0.00103072 -0.00121401 0.00000125 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.32478935 -0.00004901 -0.00006838 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.31948732 0.00179294 0.00182540 0.00000327 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.31924419 0.00001337 0.00000980 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.31578010 0.00467338 0.00509875 0.00002383 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.27527878 0.00016706 0.00017593 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.27140787 -0.00018893 -0.00019115 0.00000004 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.26560647 0.00156237 0.00144947 0.00000226 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.25972180 -0.00440638 -0.00464067 0.00002045 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46801489 -0.00000152 -0.00000158 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.45645300 -0.00000646 -0.00001566 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.41680348 0.00031413 0.00022635 0.00000007 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.41141475 0.00002639 0.00002909 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.40868555 -0.00016569 -0.00011946 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.40338352 0.00026383 0.00032527 0.00000009 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.40314039 -0.00031685 -0.00038131 0.00000012 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.39967630 0.00022246 0.00029069 0.00000006 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.35917498 -0.00006798 0.00011075 -0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.35530407 0.00004979 -0.00000366 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.34950266 -0.00002229 -0.00001873 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.34361800 0.00002442 0.00003206 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.49546770 -0.00071210 -0.00088630 0.00000063 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.48390581 -0.00133282 -0.00132213 0.00000176 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.44425629 -0.00000679 -0.00000233 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43886756 0.00117768 0.00136697 0.00000161 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43613836 0.00002990 0.00002147 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.43083633 0.00044084 0.00030343 0.00000013 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.43059320 0.00229450 0.00238364 0.00000547 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.42712911 0.00271576 0.00288530 0.00000784 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.38662779 0.00000418 -0.00000651 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.38275688 -0.00005098 -0.00004420 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.37695547 0.00165050 0.00162896 0.00000269 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.37107081 -0.00374623 -0.00417349 0.00001563 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.54495904 -0.00146826 -0.00161573 0.00000237 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.53339714 -0.00160276 -0.00159935 0.00000256 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.49374763 -0.00011290 -0.00010566 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.48835889 0.00206969 0.00237799 0.00000492 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.48562969 0.00000069 0.00000925 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.48032766 -0.00049040 -0.00039554 0.00000019 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.48008453 0.00273022 0.00294119 0.00000803 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.47662044 -0.00096655 -0.00097421 0.00000094 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.43611912 -0.00011826 -0.00014411 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.43224821 0.00009232 0.00012121 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.42644680 -0.00174436 -0.00180208 0.00000314 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.42056214 0.00210213 0.00234305 0.00000493 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21144882 0.00001362 -0.00001294 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.22301072 -0.00001946 0.00002195 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.26266023 0.00036773 -0.00027425 -0.00000010 VJTIM 2 Mu2.0004 In2.005 In1.004 0.26804897 0.00011847 -0.00012727 -0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.004 0.27077817 -0.00011585 0.00009618 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.004 0.27608020 0.00056915 -0.00058483 -0.00000033 VJTIM 2 Mu2.0007 In2.005 In1.004 0.27632333 -0.00053702 0.00054171 -0.00000029 VJTIM 2 Mu2.0008 In2.005 In1.004 0.27978742 0.00050377 -0.00051426 -0.00000026 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19480795 0.00025679 -0.00024315 -0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.005 0.20636984 -0.00041548 0.00041492 -0.00000017 VJTIM 2 Mu2.0003 In2.005 In1.005 0.24601936 0.00002251 -0.00003656 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.005 0.25140809 0.00003404 -0.00004574 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.005 0.25413729 -0.00000437 0.00000941 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.005 0.25943933 0.00074164 -0.00078080 -0.00000058 VJTIM 2 Mu2.0007 In2.005 In1.005 0.25968245 0.00030752 -0.00024732 -0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.005 0.26314654 0.00175068 -0.00190487 -0.00000333 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.37289709 0.00000146 -0.00000521 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.36133520 0.00001353 0.00001605 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.32168568 0.00123876 0.00027537 0.00000034 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.31629695 0.00016366 0.00023208 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.31356775 -0.00062478 -0.00034715 0.00000022 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.30826571 0.00103611 0.00110695 0.00000115 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.30802259 -0.00122113 -0.00127154 0.00000155 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.30455849 0.00097474 0.00093778 0.00000091 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.26405717 0.00068951 0.00010958 0.00000008 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.26018626 -0.00065457 -0.00035995 0.00000024 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.25438486 -0.00007554 -0.00006294 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.24850019 0.00007757 0.00005873 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.43281432 -0.00094711 -0.00113732 0.00000108 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.42125243 -0.00029703 -0.00028924 0.00000009 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.38160291 -0.00001962 -0.00005202 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.37621418 -0.00039446 -0.00048304 0.00000019 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.37348497 0.00008112 0.00010642 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.36818294 -0.00160836 -0.00162444 0.00000261 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.36793981 -0.00146258 -0.00160028 0.00000234 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.36447572 -0.00599625 -0.00674798 0.00004046 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.32397440 -0.00008123 -0.00009812 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.32010349 0.00004990 0.00007434 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.31430209 0.00293130 0.00307102 0.00000900 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.30841742 -0.00300641 -0.00333232 0.00001002 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51671051 0.00000545 0.00000926 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.50514862 0.00001173 0.00002130 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.46549910 -0.00007592 0.00004858 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.46011037 -0.00008941 -0.00011429 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.45738117 0.00001820 -0.00001589 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.45207914 -0.00044482 -0.00047190 0.00000021 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.45183601 0.00054485 0.00058513 0.00000032 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.44837192 -0.00034217 -0.00032854 0.00000011 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.40787060 -0.00003549 0.00004976 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.40399969 0.00008525 0.00004651 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.39819828 0.00000250 -0.00000432 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.39231362 0.00000394 0.00001468 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.54416332 0.00133120 0.00146116 0.00000195 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.53260143 0.00149342 0.00149754 0.00000224 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.49295191 -0.00011491 -0.00012171 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.48756318 0.00045188 0.00054647 0.00000025 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.48483398 -0.00001943 -0.00000191 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.47953195 -0.00026695 -0.00016725 0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.47928882 0.00106718 0.00107397 0.00000115 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.47582473 -0.00329413 -0.00365246 0.00001203 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43532341 -0.00010686 -0.00012927 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.43145250 0.00001465 0.00004368 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.42565109 0.00179453 0.00185160 0.00000332 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.41976643 -0.00236182 -0.00263521 0.00000622 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59365466 0.00198580 0.00210631 0.00000418 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.58209276 0.00098187 0.00112282 0.00000110 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.54244325 -0.00002305 -0.00003108 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.53705451 0.00106200 0.00122241 0.00000130 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.53432531 0.00001399 0.00001822 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.52902328 -0.00038523 -0.00045789 0.00000018 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.52878015 0.00055447 0.00060868 0.00000034 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.52531606 0.00090377 0.00104404 0.00000094 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.48481474 -0.00001081 -0.00001629 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.48094383 0.00002331 0.00002776 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.47514242 -0.00083948 -0.00083131 0.00000070 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.46925776 0.00112134 0.00123823 0.00000139 VJTIM 2 Mu2.0001 In2.006 In1.004 0.17985706 0.00010095 -0.00006792 -0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.004 0.19141896 -0.00034083 0.00027229 -0.00000009 VJTIM 2 Mu2.0003 In2.006 In1.004 0.23106847 -0.00000057 -0.00000089 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.004 0.23645720 -0.00022251 0.00021308 -0.00000005 VJTIM 2 Mu2.0005 In2.006 In1.004 0.23918641 0.00001335 -0.00001247 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.004 0.24448844 0.00085224 -0.00083777 -0.00000071 VJTIM 2 Mu2.0007 In2.006 In1.004 0.24473157 0.00109977 -0.00109535 -0.00000120 VJTIM 2 Mu2.0008 In2.006 In1.004 0.24819566 0.00070076 -0.00070585 -0.00000049 VJTIM 2 Mu2.0009 In2.006 In1.004 0.28869698 0.00000051 -0.00000110 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.004 0.29256789 0.00000646 -0.00000636 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.004 0.29836929 -0.00037715 0.00039713 -0.00000015 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16321618 -0.00001352 0.00001072 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.17477808 0.00005953 -0.00005275 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.21442759 0.00007278 -0.00005753 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.005 0.21981633 0.00018967 -0.00017188 -0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.005 0.22254553 -0.00003321 0.00003303 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.005 0.22784756 0.00060822 -0.00057155 -0.00000035 VJTIM 2 Mu2.0007 In2.006 In1.005 0.22809069 -0.00082281 0.00077383 -0.00000064 VJTIM 2 Mu2.0008 In2.006 In1.005 0.23155478 0.00037768 -0.00035993 -0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.005 0.27205610 0.00000217 -0.00000391 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.005 0.27592701 -0.00001203 0.00001360 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.005 0.28172842 0.00001108 -0.00001232 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.005 0.28761308 -0.00000802 0.00000893 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.40448885 0.00004150 0.00002877 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.39292696 -0.00009473 -0.00010224 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.35327744 -0.00002436 -0.00000154 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.34788871 -0.00030287 -0.00038606 0.00000012 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.34515951 0.00003799 0.00003183 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.33985748 0.00149729 0.00167866 0.00000251 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.33961435 0.00242353 0.00276517 0.00000670 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.33615026 0.00153225 0.00167116 0.00000256 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.29564894 -0.00000306 0.00000341 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.29177803 0.00002077 0.00001667 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.28597662 -0.00085616 -0.00088627 0.00000076 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.28009196 0.00029548 0.00031124 0.00000009 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.46440608 0.00002521 0.00003370 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.45284419 -0.00003676 -0.00006942 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.41319467 -0.00001209 -0.00001642 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.40780594 -0.00025647 -0.00031380 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.40507674 0.00023008 0.00026455 0.00000006 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.39977470 -0.00139530 -0.00155707 0.00000217 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.39953158 0.00188370 0.00209818 0.00000395 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.39606748 -0.00104571 -0.00112464 0.00000118 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.35556616 0.00000933 0.00000972 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.35169525 0.00007483 0.00008206 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.007 -0.34589385 -0.00001744 -0.00002764 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.007 -0.34000918 0.00002001 0.00002795 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.54830228 -0.00013718 -0.00007273 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.53674038 0.00044636 0.00036646 0.00000016 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.49709087 0.00000044 -0.00000301 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.49170213 0.00015192 0.00018330 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.48897293 -0.00000984 -0.00000977 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.48367090 -0.00054791 -0.00061773 0.00000034 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.48342777 -0.00081635 -0.00094009 0.00000077 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.47996368 -0.00047317 -0.00053263 0.00000025 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.43946236 -0.00000103 -0.00000174 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.43559145 -0.00000448 -0.00000415 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.42979004 0.00024089 0.00025716 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.42390538 -0.00002664 -0.00002475 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57575509 -0.00003428 -0.00003923 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.56419319 -0.00002134 0.00000713 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.52454368 -0.00001227 0.00000273 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.51915494 0.00000077 -0.00000460 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.51642574 -0.00000780 0.00000669 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.51112371 -0.00004271 -0.00004978 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.51088058 0.00006730 0.00005915 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.50741649 0.00001932 0.00002796 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.46691517 -0.00000959 -0.00001289 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.46304426 0.00001484 0.00001993 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.45724285 -0.00002306 -0.00002012 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.45135819 0.00002780 0.00003039 0.00000000 VJTIM 2 Mu2.0001 In2.006 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0.00066000 0.00027188 0.00000018 VJTIM 2 Mu2.0004 In4.002 In3.007 -0.49523458 0.00027535 0.00021275 0.00000006 VJTIM 2 Mu2.0005 In4.002 In3.007 -0.49250538 -0.00057671 -0.00032591 0.00000019 VJTIM 2 Mu2.0006 In4.002 In3.007 -0.48720335 0.00023583 0.00019873 0.00000005 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.48696022 0.00007172 0.00004641 0.00000000 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.48349613 -0.00021447 -0.00010964 0.00000002 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.44299481 -0.00070116 -0.00011675 0.00000008 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.43912390 0.00044702 0.00023474 0.00000010 VJTIM 2 Mu2.0011 In4.002 In3.007 -0.43332249 0.00000246 0.00000783 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.007 -0.42743783 -0.00003394 -0.00002439 0.00000000 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.43897456 -0.00000789 -0.00000873 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.42741266 -0.00000618 -0.00000356 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.38776315 -0.00005158 -0.00015832 0.00000001 VJTIM 2 Mu2.0004 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0.00000008 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.49844662 -0.00017190 -0.00017663 0.00000003 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.49820349 0.00026910 0.00032213 0.00000009 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.49473940 -0.00006718 -0.00010927 0.00000001 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.45423808 -0.00342952 -0.00167997 0.00000576 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.45036717 0.00199660 0.00120850 0.00000241 VJTIM 2 Mu2.0011 In4.003 In3.007 -0.44456576 0.00001490 0.00003264 0.00000000 VJTIM 2 Mu2.0012 In4.003 In3.007 -0.43868110 -0.00011470 -0.00010328 0.00000001 VJTIM 3 Mu3.0001 In3.004 In1.004 0.26441935 -0.00015963 0.00016839 -0.00000003 VJTIM 3 Mu3.0001 In3.004 In1.005 0.24777847 -0.00006840 0.00006898 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.006 -0.31992657 -0.00009670 -0.00013488 0.00000001 VJTIM 3 Mu3.0002 In3.004 In1.006 -0.24965295 0.00009735 0.00005369 0.00000001 VJTIM 3 Mu3.0003 In3.004 In1.006 -0.22960882 0.00007137 0.00002288 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.006 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Mu3.0004 In3.004 In1.007 -0.25315937 0.00049727 0.00052098 0.00000026 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.25010055 0.00010774 0.00006633 0.00000001 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.24481720 -0.00031046 -0.00026220 0.00000008 VJTIM 3 Mu3.0007 In3.004 In1.007 -0.23706677 -0.00022612 -0.00020558 0.00000005 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.23185495 -0.00042283 -0.00041406 0.00000018 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.21951843 -0.00011256 -0.00008193 0.00000001 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.19971184 -0.00086395 -0.00081947 0.00000071 VJTIM 3 Mu3.0011 In3.004 In1.007 -0.18291719 -0.00193074 -0.00149550 0.00000289 VJTIM 3 Mu3.0012 In3.004 In1.007 -0.17274435 -0.00110379 -0.00086526 0.00000096 VJTIM 3 Mu3.0013 In3.004 In1.007 -0.16892721 -0.00103239 -0.00090182 0.00000093 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.46373999 0.00009642 0.00010856 0.00000001 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.39346637 -0.00006866 -0.00004729 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.37342224 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Mu3.0003 In3.004 In1.009 -0.40087505 0.00009783 0.00015519 0.00000002 VJTIM 3 Mu3.0004 In3.004 In1.009 -0.36450838 0.00002280 0.00000722 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.36144955 0.00053740 0.00060357 0.00000032 VJTIM 3 Mu3.0006 In3.004 In1.009 -0.35616620 0.00029909 0.00028172 0.00000008 VJTIM 3 Mu3.0007 In3.004 In1.009 -0.34841577 0.00100299 0.00087784 0.00000088 VJTIM 3 Mu3.0008 In3.004 In1.009 -0.34320395 -0.00019597 -0.00020015 0.00000004 VJTIM 3 Mu3.0009 In3.004 In1.009 -0.33086744 -0.00063310 -0.00073403 0.00000046 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.31106084 -0.00013313 -0.00013105 0.00000002 VJTIM 3 Mu3.0011 In3.004 In1.009 -0.29426620 -0.00062561 -0.00042431 0.00000027 VJTIM 3 Mu3.0012 In3.004 In1.009 -0.28409336 -0.00050154 -0.00040635 0.00000020 VJTIM 3 Mu3.0013 In3.004 In1.009 -0.28027621 -0.00015258 -0.00015932 0.00000002 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.54068413 -0.00005164 -0.00005917 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.010 -0.47041051 -0.00019509 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0.00007040 -0.00008624 -0.00000001 VJTIM 3 Mu3.0007 In3.007 In1.005 0.26645206 -0.00040400 0.00042337 -0.00000017 VJTIM 3 Mu3.0008 In3.007 In1.005 0.27166388 0.00019027 -0.00016370 -0.00000003 VJTIM 3 Mu3.0009 In3.007 In1.005 0.28400039 -0.00022353 0.00026848 -0.00000006 VJTIM 3 Mu3.0001 In3.007 In1.006 -0.44403001 -0.00022228 -0.00026816 0.00000006 VJTIM 3 Mu3.0002 In3.007 In1.006 -0.37375639 0.00012091 0.00007963 0.00000001 VJTIM 3 Mu3.0003 In3.007 In1.006 -0.35371226 0.00003022 -0.00001843 0.00000000 VJTIM 3 Mu3.0004 In3.007 In1.006 -0.31734559 0.00059090 0.00065589 0.00000039 VJTIM 3 Mu3.0005 In3.007 In1.006 -0.31428676 0.00022732 0.00021538 0.00000005 VJTIM 3 Mu3.0006 In3.007 In1.006 -0.30900341 0.00001678 0.00001556 0.00000000 VJTIM 3 Mu3.0007 In3.007 In1.006 -0.30125298 0.00001293 -0.00000924 0.00000000 VJTIM 3 Mu3.0008 In3.007 In1.006 -0.29604116 0.00084902 0.00094713 0.00000080 VJTIM 3 Mu3.0009 In3.007 In1.006 -0.28370464 -0.00000496 -0.00002913 0.00000000 VJTIM 3 Mu3.0010 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0.00000242 VJTIM 3 Mu3.0001 In4.002 In2.004 -0.58305070 0.00010780 0.00013806 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.004 -0.51277708 -0.00017795 -0.00034412 0.00000006 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.49273295 -0.00008417 -0.00009272 0.00000001 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.45636628 -0.00023961 -0.00048405 0.00000012 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.45330745 -0.00006626 0.00002834 0.00000000 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.44802410 -0.00016421 -0.00018407 0.00000003 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.44027367 -0.00059484 -0.00066831 0.00000040 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.43506185 0.00013828 0.00011422 0.00000002 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.42272533 0.00081578 0.00099440 0.00000081 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.40291874 0.00016727 0.00043201 0.00000007 VJTIM 3 Mu3.0011 In4.002 In2.004 -0.38612409 -0.00018432 -0.00019081 0.00000004 VJTIM 3 Mu3.0012 In4.002 In2.004 -0.37595125 -0.00001707 -0.00002552 0.00000000 VJTIM 3 Mu3.0013 In4.002 In2.004 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0.00002235 0.00000000 VJTIM 3 Mu3.0013 In4.002 In2.006 -0.45242149 0.00040746 0.00045179 0.00000018 VJTIM 3 Mu3.0001 In4.003 In2.002 0.14347040 0.00009922 -0.00007453 -0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.002 0.21374403 -0.00020242 0.00019849 -0.00000004 VJTIM 3 Mu3.0003 In4.003 In2.002 0.23378815 0.00005997 -0.00005242 0.00000000 VJTIM 3 Mu3.0004 In4.003 In2.002 0.27015483 -0.00061960 0.00065201 -0.00000040 VJTIM 3 Mu3.0005 In4.003 In2.002 0.27321365 -0.00026710 0.00018318 -0.00000005 VJTIM 3 Mu3.0006 In4.003 In2.002 0.27849700 0.00000692 -0.00000477 0.00000000 VJTIM 3 Mu3.0007 In4.003 In2.002 0.28624743 -0.00013217 0.00014348 -0.00000002 VJTIM 3 Mu3.0008 In4.003 In2.002 0.29145925 -0.00022685 0.00024204 -0.00000005 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.48416591 -0.00009853 -0.00011703 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.003 -0.41389229 0.00055762 0.00067508 0.00000038 VJTIM 3 Mu3.0003 In4.003 In2.003 -0.39384816 -0.00005178 -0.00005902 0.00000000 VJTIM 3 Mu3.0004 In4.003 In2.003 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3 Mu3.0004 In4.003 In2.004 -0.46760955 -0.00183289 -0.00239928 0.00000440 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.46455072 -0.00249078 -0.00222117 0.00000553 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.45926737 -0.00007802 -0.00008307 0.00000001 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.45151694 -0.00034947 -0.00039035 0.00000014 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.44630512 0.00019551 0.00011914 0.00000002 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.43396860 0.00045376 0.00060697 0.00000028 VJTIM 3 Mu3.0010 In4.003 In2.004 -0.41416201 -0.00029363 0.00040477 -0.00000012 VJTIM 3 Mu3.0011 In4.003 In2.004 -0.39736736 -0.00004293 -0.00002961 0.00000000 VJTIM 3 Mu3.0012 In4.003 In2.004 -0.38719452 0.00001120 0.00001395 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.004 -0.38337738 0.00012833 0.00014273 0.00000002 VJTIM 3 Mu3.0001 In4.003 In2.005 -0.64298959 -0.00006926 -0.00009797 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.005 -0.57271597 0.00105018 0.00121290 0.00000127 VJTIM 3 Mu3.0003 In4.003 In2.005 -0.55267184 0.00015445 0.00009895 0.00000002 VJTIM 3 Mu3.0004 In4.003 In2.005 -0.51630517 0.00354842 0.00395422 0.00001403 VJTIM 3 Mu3.0005 In4.003 In2.005 -0.51324634 0.00485541 0.00503511 0.00002445 VJTIM 3 Mu3.0006 In4.003 In2.005 -0.50796299 0.00011330 0.00009918 0.00000001 VJTIM 3 Mu3.0007 In4.003 In2.005 -0.50021256 0.00057493 0.00056600 0.00000033 VJTIM 3 Mu3.0008 In4.003 In2.005 -0.49500074 -0.00033954 -0.00035078 0.00000012 VJTIM 3 Mu3.0009 In4.003 In2.005 -0.48266422 -0.00078733 -0.00087033 0.00000069 VJTIM 3 Mu3.0010 In4.003 In2.005 -0.46285763 -0.00114893 -0.00073362 0.00000084 VJTIM 3 Mu3.0011 In4.003 In2.005 -0.44606298 0.00023024 0.00023441 0.00000005 VJTIM 3 Mu3.0012 In4.003 In2.005 -0.43589014 0.00003474 0.00002490 0.00000000 VJTIM 3 Mu3.0013 In4.003 In2.005 -0.43207300 -0.00032310 -0.00037054 0.00000012 VJTIM 3 Mu3.0001 In4.003 In2.006 -0.67458135 0.00012708 0.00011711 0.00000001 VJTIM 3 Mu3.0002 In4.003 In2.006 -0.60430773 0.00036499 0.00027520 0.00000010 VJTIM 3 Mu3.0003 In4.003 In2.006 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4 Mu4.0003 In3.004 In2.003 -0.25548193 0.00026745 0.00021943 0.00000006 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.24811411 0.00020397 0.00018941 0.00000004 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.24774431 0.00042566 0.00045982 0.00000020 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.24552573 -0.00042195 -0.00044059 0.00000019 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.24249905 -0.00031709 -0.00029636 0.00000009 VJTIM 4 Mu4.0008 In3.004 In2.003 -0.23313501 -0.00010625 -0.00006097 0.00000001 VJTIM 4 Mu4.0009 In3.004 In2.003 -0.19626985 -0.00071928 -0.00059699 0.00000043 VJTIM 4 Mu4.0010 In3.004 In2.003 -0.19478668 -0.00198907 -0.00155565 0.00000309 VJTIM 4 Mu4.0011 In3.004 In2.003 -0.18890911 -0.00109747 -0.00101885 0.00000112 VJTIM 4 Mu4.0012 In3.004 In2.003 -0.17984963 0.00087838 0.00078131 0.00000069 VJTIM 4 Mu4.0001 In3.004 In2.004 -0.41199763 -0.00012951 -0.00019717 0.00000003 VJTIM 4 Mu4.0002 In3.004 In2.004 -0.40842211 0.00000878 0.00000653 0.00000000 VJTIM 4 Mu4.0003 In3.004 In2.004 -0.36560999 -0.00031651 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Se2.010 0.26168911 0.00000055 0.00000548 0.00000000 AIVX 1 Mu1.0002 In2.005 Se2.010 0.29603504 0.00000696 -0.00001373 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.010 0.23009735 0.00000118 -0.00000204 0.00000000 AIVX 1 Mu1.0002 In2.006 Se2.010 0.26444328 0.00001241 -0.00001656 0.00000000 AIVX 1 Mu1.0001 In2.005 Se2.011 0.29136810 -0.00000220 -0.00001118 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.011 0.25977634 0.00000221 -0.00000218 0.00000000 AIVX 1 Mu1.0002 In2.006 Se2.011 0.29412228 0.00000245 -0.00000066 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.012 0.29160260 -0.00000256 0.00000396 0.00000000 AIVX 1 Mu1.0001 In2.006 Se2.013 0.29894727 0.00000172 -0.00000472 0.00000000 AIVX 1 Mu1.0001 In3.004 Se3.011 0.28162170 0.00000119 -0.00000023 0.00000000 AIVX 1 Mu1.0001 In3.005 Se3.011 0.19260595 -0.00000216 0.00000373 0.00000000 AIVX 1 Mu1.0002 In3.005 Se3.011 0.22695189 0.00001567 -0.00002700 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.011 0.18443663 0.00000658 -0.00000756 0.00000000 AIVX 1 Mu1.0002 In3.006 Se3.011 0.21878256 -0.00001482 0.00002519 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.011 0.15751826 -0.00000301 0.00000195 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.011 0.19186419 -0.00000101 0.00000106 0.00000000 AIVX 1 Mu1.0003 In3.007 Se3.011 0.28103238 -0.00000511 0.00000816 0.00000000 AIVX 1 Mu1.0001 In3.005 Se3.012 0.23420188 0.00000146 0.00000388 0.00000000 AIVX 1 Mu1.0002 In3.005 Se3.012 0.26854782 -0.00000003 0.00000218 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.012 0.22603256 0.00000118 -0.00000412 0.00000000 AIVX 1 Mu1.0002 In3.006 Se3.012 0.26037849 -0.00000785 0.00000665 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.012 0.19911419 -0.00000017 -0.00000066 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.012 0.23346012 0.00000779 -0.00000950 0.00000000 AIVX 1 Mu1.0001 In3.005 Se3.013 0.26745808 -0.00000360 0.00000640 0.00000000 AIVX 1 Mu1.0001 In3.006 Se3.013 0.25928875 0.00000749 -0.00001003 0.00000000 AIVX 1 Mu1.0002 In3.006 Se3.013 0.29363469 -0.00001934 0.00003503 0.00000000 AIVX 1 Mu1.0001 In3.007 Se3.013 0.23237038 -0.00000255 0.00000170 0.00000000 AIVX 1 Mu1.0002 In3.007 Se3.013 0.26671632 -0.00000082 0.00000109 0.00000000 AIVX 1 Mu1.0001 In4.002 Se4.006 0.23161530 0.00000348 -0.00000644 0.00000000 AIVX 1 Mu1.0002 In4.002 Se4.006 0.26596124 -0.00000337 0.00000632 0.00000000 AIVX 1 Mu1.0001 In4.003 Se4.006 0.22037203 -0.00000035 0.00000505 0.00000000 AIVX 1 Mu1.0002 In4.003 Se4.006 0.25471797 0.00000833 -0.00001341 0.00000000 AIVX 2 Mu2.0001 In2.005 Se1.014 0.27985588 0.00001906 -0.00004036 0.00000000 AIVX 2 Mu2.0002 In2.005 Se1.014 0.28734989 -0.00007126 0.00018338 -0.00000001 AIVX 2 Mu2.0001 In2.006 Se1.014 0.24826412 0.00000076 -0.00000017 0.00000000 AIVX 2 Mu2.0002 In2.006 Se1.014 0.25575813 0.00000171 -0.00000505 0.00000000 AIVX 2 Mu2.0003 In2.006 Se1.014 0.27521282 -0.00001007 0.00001355 0.00000000 AIVX 2 Mu2.0004 In2.006 Se1.014 0.27835740 -0.00000015 0.00000193 0.00000000 AIVX 2 Mu2.0005 In2.006 Se1.014 0.28859422 0.00000046 -0.00000039 0.00000000 AIVX 2 Mu2.0001 In2.006 Se1.015 0.28026708 -0.00000656 0.00000457 0.00000000 AIVX 2 Mu2.0002 In2.006 Se1.015 0.28776109 0.00000547 0.00003204 0.00000000 AIVX 2 Mu2.0001 In2.006 Se1.016 0.29301173 -0.00000172 0.00000355 0.00000000 AIVX 3 Mu3.0001 In3.007 Se1.014 0.28234210 -0.00002445 0.00002737 0.00000000 AIVX 3 Mu3.0010 In3.004 Se1.024 0.73697774 -0.04257359 0.04433754 -0.00188761 AIVX 3 Mu3.0010 In3.005 Se1.025 0.71585794 0.02416462 -0.02598230 -0.00062785 AIVX 3 Mu3.0010 In4.002 Se2.016 0.71320535 0.02798309 -0.02996533 -0.00083852 AIVX 3 Mu3.0001 In1.010 Se3.011 0.28519443 -0.00011751 0.00024164 -0.00000003 AIVX 3 Mu3.0010 In1.006 Se3.018 0.84088807 -0.03120567 0.03015081 -0.00094088 AIVX 3 Mu3.0010 In1.008 Se3.018 0.69707465 -0.03192347 0.03438313 -0.00109763 AIVX 3 Mu3.0010 In1.006 Se3.024 1.10855913 -0.03516295 0.02753567 -0.00096824 AIVX 3 Mu3.0001 In2.006 Se4.006 0.29563765 0.00001772 -0.00002306 0.00000000 AIVX 4 Mu4.0001 In2.005 Se3.011 0.28234828 -0.00022445 0.00042680 -0.00000010 AIVX 4 Mu4.0001 In2.006 Se3.011 0.25075651 0.00000487 -0.00000932 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.011 0.27861913 -0.00001050 0.00001393 0.00000000 AIVX 4 Mu4.0003 In2.006 Se3.011 0.28147577 0.00000016 0.00000018 0.00000000 AIVX 4 Mu4.0004 In2.006 Se3.011 0.29130600 -0.00000190 0.00000436 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.012 0.29235245 0.00001557 -0.00001625 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.27416374 0.00013943 -0.00017327 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.27514293 -0.00012589 0.00015425 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29224679 -0.00011148 0.00014926 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24355117 0.00010633 -0.00011346 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28909037 -0.00000651 0.00000837 0.00000000 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.005 0.29871056 0.00059413 -0.00077914 -0.00000046 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27555413 0.00121006 -0.00149922 -0.00000181 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28829878 -0.00016037 0.00018950 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.21195941 0.00000355 -0.00000396 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.25749860 0.00002537 -0.00003095 0.00000000 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.26711880 -0.00002041 0.00002570 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.24396237 -0.00199951 0.00232689 -0.00000465 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.28950156 0.00000765 -0.00000978 0.00000000 VJAIP 1 Mu1.0003 Se1.015 In2.006 In2.006 0.29912176 -0.00049109 0.00064135 -0.00000031 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.25670702 0.00001033 -0.00001217 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.28392160 0.00000603 -0.00000654 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27510587 -0.00126398 0.00156260 -0.00000198 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28677393 0.00023405 -0.00025815 -0.00000006 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28822342 -0.00085044 0.00106114 -0.00000090 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27698015 -0.00044651 0.00056450 -0.00000025 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29721715 0.00114090 -0.00144507 -0.00000165 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26508475 0.00016463 -0.00020081 -0.00000003 VJAIP 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29708771 0.00048503 -0.00063036 -0.00000031 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28298432 0.00009242 -0.00012596 -0.00000001 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23349299 0.00008600 -0.00008835 -0.00000001 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28668692 0.00055457 -0.00074805 -0.00000041 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26549595 -0.00119501 0.00149956 -0.00000179 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27824060 -0.00012508 0.00014539 -0.00000002 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29566141 0.00012814 -0.00016039 -0.00000002 VJAIP 2 Mu2.0001 Se2.009 In1.010 In1.010 0.29663945 -0.00025624 0.00032805 -0.00000008 VJAIP 2 Mu2.0001 Se2.009 In2.005 In2.005 0.29761864 -0.00098063 0.00127221 -0.00000125 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26602688 -0.00117324 0.00147522 -0.00000173 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23443512 -0.00175688 0.00205420 -0.00000361 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.28762905 -0.00049149 0.00066087 -0.00000032 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28119088 -0.00086655 0.00110296 -0.00000096 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27302155 0.00009215 -0.00012842 -0.00000001 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27769494 -0.00023921 0.00026954 -0.00000006 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24610318 0.00001189 -0.00001365 0.00000000 VJAIP 2 Mu2.0002 Se3.011 In3.007 In2.006 0.29929712 -0.00001047 0.00001446 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28769911 -0.00102786 0.00132113 -0.00000136 VJAIP 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29851374 -0.00029553 0.00038864 -0.00000011 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27414924 -0.00026947 0.00030174 -0.00000008 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27559873 0.00002787 -0.00003806 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29594722 0.00002241 -0.00002809 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26435546 -0.00001351 0.00001501 0.00000000 VJAIP 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29635842 -0.00023470 0.00030511 -0.00000007 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27509137 0.00058320 -0.00074965 -0.00000044 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.27700157 0.00000912 -0.00000886 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.27798075 -0.00000750 0.00000814 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29508461 -0.00005602 0.00007037 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24638899 0.00005768 -0.00007055 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29603412 0.00000589 -0.00000751 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28798493 0.00006105 -0.00007105 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.21479723 -0.00000299 0.00000333 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.26444236 0.00010347 -0.00012530 -0.00000001 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.28055596 -0.00000788 0.00000963 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.25639316 0.00006203 -0.00008232 -0.00000001 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.28964936 -0.00000040 0.00000045 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.28675943 -0.00000790 0.00000939 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28744479 -0.00006473 0.00007521 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26872386 0.00002022 -0.00002873 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29214629 -0.00002648 0.00003669 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26055453 0.00002247 -0.00002725 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29255749 -0.00012760 0.00018138 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26522792 0.00028323 -0.00032069 -0.00000009 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29723088 0.00003135 -0.00002883 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23363616 -0.00000541 0.00000558 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29000971 0.00001013 -0.00001331 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26563912 -0.00054632 0.00070137 -0.00000038 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27838377 0.00001409 -0.00001863 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29728999 -0.00003686 0.00004624 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28604672 0.00001299 -0.00001720 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29678262 -0.00004114 0.00004338 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29823211 0.00012731 -0.00013141 -0.00000002 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28698884 0.00020115 -0.00026159 -0.00000005 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.26808025 0.00003117 -0.00003880 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28597982 0.00005274 -0.00006620 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23648849 0.00005315 -0.00006494 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29286204 -0.00013396 0.00016324 -0.00000002 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.27808442 -0.00005540 0.00006318 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29865691 -0.00032162 0.00042442 -0.00000014 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27852347 -0.00006128 0.00007303 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24693171 0.00006056 -0.00007954 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29224679 0.00029995 -0.00038499 -0.00000012 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24355117 -0.00026045 0.00029399 -0.00000008 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28909037 -0.00000024 0.00000030 0.00000000 VJAIM 1 Mu1.0003 Se1.014 In2.006 In2.005 0.29871056 0.00004799 -0.00005837 0.00000000 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27555413 0.00053648 -0.00065389 -0.00000035 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28829878 0.00029660 -0.00035615 -0.00000011 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27510587 -0.00053285 0.00064516 -0.00000034 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28677393 0.00032610 -0.00035914 -0.00000012 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28822342 -0.00125531 0.00154847 -0.00000194 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27698015 -0.00065108 0.00080410 -0.00000052 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29721715 0.00168883 -0.00208821 -0.00000353 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26508475 -0.00000734 0.00000654 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29708771 -0.00008156 0.00010557 -0.00000001 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28298432 -0.00027775 0.00036160 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23349299 -0.00024860 0.00028031 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28668692 0.00003951 -0.00004813 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26549595 -0.00048522 0.00060014 -0.00000029 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27824060 0.00029167 -0.00035200 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29566141 -0.00017603 0.00022735 -0.00000004 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26602688 -0.00048415 0.00060223 -0.00000029 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28119088 -0.00127568 0.00160412 -0.00000205 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27302155 0.00013241 -0.00017434 -0.00000002 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27769494 -0.00030449 0.00034486 -0.00000011 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24610318 0.00001591 -0.00001789 0.00000000 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.29929712 -0.00000523 0.00000750 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28769911 -0.00152035 0.00190113 -0.00000289 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29851374 -0.00032460 0.00042458 -0.00000014 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27414924 -0.00014497 0.00016263 -0.00000002 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27559873 0.00004209 -0.00005699 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29594722 -0.00002681 0.00003401 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26435546 0.00002019 -0.00002589 0.00000000 VJAIM 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29635842 0.00037672 -0.00049472 -0.00000019 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27509137 -0.00086296 0.00109215 -0.00000094 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29508461 0.00001324 -0.00001984 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24638899 0.00000349 -0.00000340 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29603412 0.00000023 -0.00000031 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28798493 -0.00000769 0.00001102 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28744479 0.00000912 -0.00001326 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26872386 0.00005025 -0.00006818 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29214629 -0.00003404 0.00005310 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26055453 -0.00000187 0.00000148 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29255749 0.00021240 -0.00030036 -0.00000006 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26522792 0.00014357 -0.00016027 -0.00000002 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29723088 -0.00009825 0.00011698 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23363616 -0.00000625 0.00000699 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29000971 -0.00000165 0.00000199 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26563912 0.00081051 -0.00102521 -0.00000083 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27838377 0.00000481 -0.00000554 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29728999 -0.00006139 0.00010232 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28604672 0.00001962 -0.00002668 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29678262 0.00011478 -0.00013926 -0.00000002 VJAIM 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29823211 -0.00028499 0.00032526 -0.00000009 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28698884 -0.00031508 0.00041613 -0.00000013 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.26808025 0.00000200 -0.00000294 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28597982 -0.00001350 0.00002042 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23648849 0.00000322 -0.00000299 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29286204 -0.00001131 0.00001475 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.27808442 0.00000257 -0.00000396 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29865691 -0.00009556 0.00013185 -0.00000001 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27852347 0.00001235 -0.00001681 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9920 1.9914 1.9900 1.9892 1.9850 1.9844 1.9786 1.9765 1.9736 1 FE 1s 0.5833 -0.0982 -0.0003 0.1015 0.0006 -0.0070 -0.1207 -0.0007 -0.1125 0.0021 2 FE 1s 1.0306 -0.1870 -0.0005 0.1862 0.0012 -0.0128 -0.2202 -0.0015 -0.2295 0.0044 3 FE 1s 0.6665 -0.1202 -0.0001 0.1650 0.0007 -0.0139 -0.2393 -0.0013 -0.1604 0.0029 4 FE 1s 0.0721 0.1556 0.0002 -0.0921 -0.0007 0.0034 0.0561 0.0004 0.2215 -0.0033 5 FE 1s -0.0120 -0.0202 -0.0001 -0.0070 -0.0001 0.0008 0.0152 0.0003 -0.0578 0.0009 6 FE 1s 0.0063 -0.0087 -0.0001 -0.0142 0.0001 0.0026 0.0449 0.0001 0.0051 -0.0001 7 FE 2px 0.0000 0.0002 0.0595 -0.0009 0.1145 -0.0904 0.0048 -0.0118 0.0005 0.0211 8 FE 2px 0.0000 0.0014 0.3901 -0.0058 0.7575 -0.6062 0.0323 -0.0806 0.0035 0.1449 9 FE 2px 0.0000 0.0006 0.2142 -0.0029 0.3744 -0.3449 0.0186 -0.0244 0.0013 0.0586 10 FE 2px 0.0001 -0.0007 0.0684 -0.0014 0.0474 0.1138 -0.0068 0.0176 -0.0010 -0.0537 11 FE 2px 0.0001 0.0000 0.0353 -0.0020 0.1472 0.2604 -0.0156 -0.0588 0.0008 0.0185 12 FE 2pz -0.0001 -0.0739 -0.0018 -0.1165 -0.0005 -0.0046 -0.0691 0.0001 0.0389 -0.0007 13 FE 2pz -0.0005 -0.4856 -0.0120 -0.7715 -0.0036 -0.0306 -0.4654 0.0005 0.2668 -0.0048 14 FE 2pz -0.0073 -0.2618 -0.0063 -0.3897 -0.0020 -0.0184 -0.2867 0.0002 0.1208 -0.0022 15 FE 2pz 0.0180 -0.0980 -0.0008 -0.0753 0.0012 0.0150 0.2604 -0.0004 -0.0781 0.0012 16 FE 2pz 0.0260 -0.0111 -0.0004 -0.0663 0.0003 0.0097 0.1715 0.0001 0.0154 -0.0002 17 FE 3d0 0.0069 0.0091 -0.0004 0.0115 0.0002 -0.0003 0.0132 0.0003 0.0816 -0.0037 18 FE 3d0 0.0081 0.0068 -0.0001 0.0008 0.0000 0.0008 0.0217 0.0001 0.0382 -0.0015 19 FE 3d0 0.0043 0.0006 -0.0002 -0.0215 -0.0003 0.0011 0.0205 0.0005 -0.0042 0.0003 20 FE 3d1+ 0.0001 0.0005 -0.0353 0.0000 0.0497 0.0624 -0.0038 -0.0617 0.0032 0.1242 21 FE 3d1+ 0.0000 0.0005 -0.0222 -0.0003 0.0597 0.0815 -0.0048 -0.0493 0.0017 0.0641 22 FE 3d1+ 0.0001 0.0000 0.0227 -0.0011 0.0945 0.1694 -0.0103 -0.0468 0.0009 0.0427 23 FE 3d2+ 0.0001 -0.0002 0.0155 0.0002 -0.0373 -0.0421 0.0024 -0.0722 -0.0010 -0.0665 24 FE 3d2+ 0.0002 -0.0004 0.0079 0.0005 -0.0391 -0.0509 0.0027 -0.0510 -0.0009 -0.0357 25 FE 3d2+ -0.0002 -0.0002 -0.0160 0.0014 -0.1070 -0.1901 0.0114 0.0399 -0.0017 -0.0649 26 FE 4f0 -0.0003 0.0000 0.0001 -0.0016 0.0006 0.0010 -0.0016 -0.0001 0.0001 0.0002 27 FE 4f1+ -0.0001 0.0000 0.0007 0.0002 -0.0014 0.0014 -0.0007 0.0008 -0.0001 -0.0034 28 FE 4f2+ 0.0001 -0.0001 -0.0020 -0.0004 -0.0003 -0.0012 0.0008 0.0035 0.0001 0.0027 29 FE 4f3+ 0.0001 0.0015 0.0001 0.0000 0.0001 -0.0002 -0.0008 0.0000 0.0008 0.0000 30 H1 1s 0.0002 0.0393 0.0648 -0.0498 -0.0680 -0.0150 -0.0054 0.0001 -0.1262 0.2005 31 H1 1s 0.0003 -0.0105 0.0142 -0.0196 0.0388 0.0888 0.0309 -0.0101 -0.0528 0.0945 32 H2 1s 0.0003 0.0812 -0.0652 -0.0997 0.0667 0.0137 -0.0138 -0.0013 -0.2645 -0.1923 33 H2 1s 0.0005 -0.0205 -0.0150 -0.0377 -0.0384 -0.0827 0.0773 0.0102 -0.1113 -0.0911 34 O1 1s -0.0318 -0.2073 -0.3223 0.1273 0.1696 -0.0257 0.0526 0.0284 0.0004 0.0366 35 O1 1s 0.0368 0.2396 0.3924 -0.1465 -0.1543 0.1063 -0.0638 -0.0777 0.0103 -0.0754 36 O1 2px -0.0162 -0.0208 -0.0182 -0.0417 -0.0555 -0.0351 0.0100 0.0036 -0.2589 0.4067 37 O1 2px -0.0160 -0.0184 -0.0381 -0.0225 -0.0560 -0.0701 -0.0101 0.0091 -0.2039 0.3319 38 O1 2px 0.0004 0.0205 -0.0131 -0.0026 -0.0808 -0.1293 -0.0212 0.0168 -0.0112 0.0499 39 O23 1s -0.0636 -0.4256 0.3197 0.2484 -0.1633 0.0347 0.1000 -0.0282 -0.0010 -0.0363 40 O23 1s 0.0737 0.4927 -0.3897 -0.2846 0.1477 -0.1167 -0.1081 0.0769 0.0246 0.0743 41 O23 2px 0.0163 0.0204 0.0421 0.0425 0.0051 0.0122 -0.0098 0.7072 0.2692 0.2314 42 O23 2px 0.0161 0.0185 0.0176 0.0238 -0.0110 -0.0326 0.0152 0.5945 0.2129 0.1942 43 O23 2px -0.0007 -0.0207 -0.0332 0.0059 -0.1702 -0.2994 0.0467 0.1672 0.0113 0.0048 44 O23 2py 0.0281 0.0365 -0.0434 0.0745 -0.0671 -0.0489 -0.0094 -0.4010 0.4705 0.3162 45 O23 2py 0.0278 0.0329 -0.0528 0.0416 -0.0582 -0.0595 0.0293 -0.3301 0.3720 0.2562 46 O23 2py -0.0007 -0.0355 0.0039 0.0060 0.0056 0.0297 0.0486 -0.0764 0.0224 0.0535 47 N1 1s 0.0214 -0.0165 0.0129 -0.0578 0.0550 0.1027 0.1350 -0.0154 0.0038 0.0163 48 N1 2px -0.0455 0.0402 -0.0308 0.1342 -0.1318 -0.2516 -0.3244 0.0332 -0.0060 -0.0405 49 N1 2px -0.0379 0.0347 -0.0689 0.1114 -0.2114 -0.4002 -0.2548 0.0621 0.0005 -0.0428 50 N1 2py -0.0789 0.0696 -0.0578 0.2324 -0.2373 -0.4535 -0.5605 0.0670 -0.0105 -0.0696 51 N1 2py -0.0655 0.0595 -0.0563 0.1909 -0.2462 -0.4615 -0.4549 0.0601 0.0008 -0.0813 52 N1 2pz -0.0633 0.0545 -0.0480 0.1863 -0.1952 -0.3720 -0.4477 0.0469 -0.0104 -0.0574 53 N1 2pz -0.0779 0.0768 -0.0521 0.2309 -0.2129 -0.4108 -0.5545 0.0706 0.0083 -0.0621 54 N2 1s 0.0106 -0.0083 -0.0134 -0.0278 -0.0547 -0.0906 0.0761 0.0158 0.0012 -0.0164 55 N2 2px 0.0452 -0.0404 -0.0681 -0.1289 -0.2698 -0.4606 0.3675 0.0764 0.0025 -0.0808 56 N2 2px 0.0374 -0.0345 -0.0852 -0.1042 -0.3175 -0.5523 0.3125 0.0845 -0.0044 -0.0918 57 N2 2pz -0.0314 0.0273 0.0497 0.0893 0.1940 0.3317 -0.2552 -0.0482 -0.0027 0.0576 58 N2 2pz -0.0387 0.0384 0.0544 0.1113 0.2115 0.3613 -0.3115 -0.0723 0.0068 0.0617 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9347 1.0186 0.9942 0.0243 0.0202 0.0200 0.0179 0.0136 0.0103 0.0101 1 FE 1s 0.0000 0.0003 0.0000 0.1444 0.1431 0.0075 -0.0025 0.1671 0.0357 -0.1311 2 FE 1s 0.0008 0.0008 0.0000 0.3818 0.4108 0.0215 -0.0073 0.5025 0.1180 -0.4356 3 FE 1s -0.0037 0.0002 0.0000 0.1351 0.0399 0.0025 -0.0010 0.0035 -0.0280 0.1084 4 FE 1s 0.0563 -0.0027 0.0006 -1.1149 -1.1412 -0.0628 0.0220 -1.6256 -0.4543 1.7001 5 FE 1s -0.0093 0.0009 -0.0002 0.2308 0.2992 0.0172 -0.0060 0.4958 0.2208 -0.8372 6 FE 1s -0.0037 0.0000 0.0000 0.0063 -0.0123 -0.0004 0.0003 -0.0291 -0.0274 0.1041 7 FE 2px 0.0000 -0.0012 0.0024 0.0003 0.0013 -0.0273 0.0046 0.0003 -0.0649 -0.0168 8 FE 2px -0.0002 -0.0088 0.0174 0.0024 0.0108 -0.2228 0.0389 0.0026 -0.5660 -0.1470 9 FE 2px -0.0001 0.0113 -0.0054 -0.0006 -0.0039 0.0816 0.0030 -0.0013 0.3456 0.0903 10 FE 2px -0.0001 -0.0161 -0.0097 -0.0041 -0.0173 0.3312 -0.1365 -0.0042 0.8036 0.2067 11 FE 2px 0.0002 -0.0590 0.0442 -0.0002 0.0031 -0.0825 0.0156 -0.0008 0.0973 0.0269 12 FE 2pz 0.0026 0.0000 0.0000 -0.0311 -0.0040 -0.0004 0.0001 0.0103 0.0221 -0.0844 13 FE 2pz 0.0185 0.0000 0.0001 -0.2507 -0.0367 -0.0038 0.0008 0.0825 0.1910 -0.7325 14 FE 2pz 0.0057 -0.0001 0.0001 0.0471 -0.0295 -0.0004 0.0004 -0.0696 -0.1237 0.4747 15 FE 2pz -0.0362 0.0004 -0.0001 0.4398 0.1368 0.0083 -0.0023 0.0070 -0.2525 0.9703 16 FE 2pz 0.0116 -0.0001 -0.0001 -0.0184 0.0271 -0.0001 -0.0006 0.0559 0.0697 -0.2616 17 FE 3d0 1.1771 -0.0054 -0.0024 0.7099 -0.4833 -0.0109 0.0032 -0.2458 0.0407 -0.1738 18 FE 3d0 0.4211 -0.0012 -0.0005 -0.8478 0.6864 0.0168 -0.0053 0.3844 -0.0772 0.3256 19 FE 3d0 0.0519 0.0001 0.0001 -0.3170 0.2338 0.0068 -0.0021 0.1052 0.0166 -0.0704 20 FE 3d1+ 0.0004 0.5182 -1.1489 -0.0034 -0.0064 0.1637 0.1280 -0.0015 0.0972 0.0321 21 FE 3d1+ 0.0001 0.1384 -0.3235 0.0030 0.0049 -0.1216 -0.2292 0.0031 -0.1967 -0.0642 22 FE 3d1+ -0.0001 -0.0729 0.0597 0.0036 0.0065 -0.1563 0.0585 -0.0004 -0.0166 -0.0048 23 FE 3d2+ -0.0056 -1.1570 -0.4951 -0.0047 -0.0044 0.2055 0.0078 0.0052 -0.4547 -0.1182 24 FE 3d2+ -0.0022 -0.3223 -0.1451 0.0066 0.0036 -0.2159 0.0399 -0.0079 0.7326 0.1921 25 FE 3d2+ -0.0003 0.0977 -0.0694 0.0012 -0.0036 0.0421 -0.0892 -0.0019 0.2458 0.0607 26 FE 4f0 -0.0030 -0.0001 0.0002 0.0317 -0.0085 0.0001 0.0000 -0.0106 -0.0048 0.0167 27 FE 4f1+ 0.0000 0.0004 0.0001 -0.0003 -0.0002 0.0036 0.0023 -0.0001 -0.0025 -0.0003 28 FE 4f2+ -0.0001 -0.0012 0.0001 0.0004 -0.0004 0.0108 0.0016 0.0000 -0.0135 -0.0008 29 FE 4f3+ -0.0002 0.0000 0.0000 0.0024 -0.0006 0.0006 0.0000 -0.0055 0.0019 0.0021 30 H1 1s 0.0266 -0.0243 0.0262 -0.0646 0.1547 -0.0097 0.3360 -0.1908 0.0754 -0.0793 31 H1 1s 0.0098 -0.0472 0.0384 0.0484 0.2148 -0.0435 0.4078 -0.1111 0.0665 -0.0498 32 H2 1s 0.0523 0.0240 -0.0264 -0.1315 0.2992 0.0266 -0.3366 -0.3864 -0.0043 -0.1987 33 H2 1s 0.0192 0.0472 -0.0385 0.0917 0.4119 0.0719 -0.4104 -0.2266 -0.0173 -0.1380 34 O1 1s 0.0051 -0.0535 0.0357 -0.1642 -0.0895 0.1114 0.2284 -0.3655 0.5895 -0.1107 35 O1 1s -0.0317 0.0847 -0.0489 0.1230 -0.0834 -0.0671 -0.1596 -0.0224 0.0367 -0.0484 36 O1 2px 0.0371 -0.0606 0.0529 -0.2409 -0.4044 0.1852 -0.6377 0.2576 0.1967 0.0216 37 O1 2px 0.0462 -0.0662 0.0556 -0.0483 0.0614 -0.0543 0.1509 -0.1164 -0.0955 0.0517 38 O1 2px 0.0205 0.0019 0.0001 -0.1127 -0.0212 -0.0241 0.0276 -0.0881 -0.1808 0.0266 39 O23 1s 0.0111 0.0531 -0.0356 -0.3252 -0.1652 -0.1251 -0.2192 -0.7258 -0.4025 -0.6374 40 O23 1s -0.0650 -0.0838 0.0489 0.2480 -0.1713 0.0592 0.1604 -0.0440 0.0043 -0.1141 41 O23 2px -0.0368 -0.0944 -0.0780 0.2434 0.4200 -0.8644 -0.5187 -0.2679 0.3029 0.1109 42 O23 2px -0.0463 -0.0871 -0.0738 0.0475 -0.0783 0.5551 0.2180 0.1206 -0.2335 -0.1364 43 O23 2px -0.0211 0.0656 -0.0693 0.1148 0.0131 0.2729 0.0547 0.0907 -0.2271 -0.1352 44 O23 2py -0.0627 -0.0148 0.1066 0.3998 0.6409 0.7773 -0.4474 -0.4569 0.0242 0.0628 45 O23 2py -0.0791 -0.0253 0.1072 0.0906 -0.0846 -0.3901 0.0490 0.2035 0.0915 -0.1052 46 O23 2py -0.0356 -0.0350 0.0399 0.1990 0.0476 -0.1753 -0.0033 0.1543 -0.0139 -0.1291 47 N1 1s -0.0011 -0.0145 0.0126 0.0248 0.0547 -0.0238 -0.0044 0.1026 0.0026 -0.1781 48 N1 2px -0.0007 0.0382 -0.0439 -0.0499 -0.1237 0.0390 -0.0048 -0.2053 0.0438 0.3044 49 N1 2px 0.0134 0.0936 -0.0636 -0.0959 -0.0520 0.0509 -0.0142 -0.0905 -0.3133 0.1186 50 N1 2py -0.0010 0.0824 -0.0551 -0.0875 -0.2142 0.0949 0.0094 -0.3543 -0.0464 0.4964 51 N1 2py 0.0231 0.1210 -0.0964 -0.1643 -0.0909 0.0617 -0.0861 -0.1606 -0.0173 0.3410 52 N1 2pz 0.0201 0.0627 -0.0531 -0.1331 -0.1078 0.0523 -0.0009 -0.2606 -0.0185 0.4739 53 N1 2pz -0.0161 0.1033 -0.0763 -0.0466 -0.2472 0.1059 -0.0505 -0.2486 -0.1282 0.2723 54 N2 1s -0.0007 0.0145 -0.0127 0.0122 0.0256 0.0276 0.0027 0.0512 0.0645 -0.0731 55 N2 2px 0.0000 0.0906 -0.0700 0.0492 0.1166 0.1183 -0.0013 0.2050 0.2034 -0.2433 56 N2 2px -0.0138 0.1521 -0.1157 0.0933 0.0470 0.0889 -0.0854 0.0933 -0.0224 -0.2097 57 N2 2pz 0.0105 -0.0627 0.0534 -0.0662 -0.0499 -0.0614 0.0050 -0.1302 -0.1610 0.1996 58 N2 2pz -0.0078 -0.1034 0.0766 -0.0206 -0.1164 -0.1216 0.0562 -0.1253 0.0144 0.1591 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0088 0.0063 0.0036 0.0035 0.0027 0.0026 0.0022 0.0022 0.0020 0.0019 1 FE 1s -0.0023 -0.0002 -0.0053 -0.2292 -0.3179 -0.0162 -0.1063 -0.0043 -0.5817 0.0166 2 FE 1s -0.0080 -0.0008 -0.0203 -0.8730 -1.3021 -0.0661 -0.4797 -0.0191 -2.5334 0.0746 3 FE 1s 0.0031 0.0001 0.0105 0.4518 0.9723 0.0486 0.5254 0.0194 2.3779 -0.0774 4 FE 1s 0.0207 0.0007 0.0722 3.1545 1.5950 0.0759 -0.3437 -0.0016 -1.6337 0.0491 5 FE 1s -0.0094 0.0007 -0.0331 -1.4085 -0.6361 -0.0286 -0.1498 -0.0033 0.5881 -0.0084 6 FE 1s 0.0009 0.0000 0.0022 0.0873 -0.0029 -0.0001 0.0433 -0.0002 -0.0943 0.0026 7 FE 2px -0.0281 0.0626 -0.0259 0.0005 -0.0063 0.1277 0.0007 -0.0100 0.0000 0.0037 8 FE 2px -0.2479 0.5830 -0.2614 0.0050 -0.0693 1.4014 0.0080 -0.1012 -0.0002 0.0365 9 FE 2px 0.1931 -0.4899 0.2696 -0.0050 0.0853 -1.7281 -0.0092 0.1244 -0.0007 -0.0673 10 FE 2px 0.3876 -0.6564 -0.5194 0.0123 -0.0294 0.5444 -0.0126 0.5140 0.0059 0.4260 11 FE 2px -0.2286 0.0061 0.3557 -0.0085 -0.0042 0.0884 0.0017 -0.0642 0.0013 0.0256 12 FE 2pz -0.0006 0.0001 -0.0005 -0.0171 0.1254 0.0057 0.0380 0.0007 -0.0651 0.0026 13 FE 2pz -0.0055 0.0010 -0.0054 -0.1784 1.3606 0.0621 0.4567 0.0080 -0.7813 0.0336 14 FE 2pz 0.0038 -0.0005 0.0061 0.2132 -1.6965 -0.0774 -0.6065 -0.0101 1.0715 -0.0416 15 FE 2pz 0.0074 -0.0021 0.0132 0.5921 0.0966 0.0008 0.6406 0.0063 -1.3596 0.0223 16 FE 2pz -0.0014 0.0003 -0.0062 -0.3272 0.3136 0.0140 -0.1266 0.0026 0.4307 -0.0132 17 FE 3d0 -0.0025 -0.0028 0.0005 0.0342 0.0991 0.0050 0.0256 0.0004 0.0437 0.0000 18 FE 3d0 0.0043 0.0045 -0.0006 -0.0540 -0.1686 -0.0087 -0.0716 -0.0010 -0.1621 0.0008 19 FE 3d0 -0.0021 0.0008 -0.0053 -0.1803 0.0847 0.0086 0.0137 -0.0006 0.4583 0.0102 20 FE 3d1+ -0.7610 -0.0223 -0.0155 0.0008 0.0044 -0.0958 -0.0013 0.0753 0.0010 0.0284 21 FE 3d1+ 1.5162 -0.1492 -0.2636 0.0043 -0.0182 0.3973 0.0078 -0.3589 -0.0029 -0.1624 22 FE 3d1+ -0.0291 0.1631 0.0898 0.0000 0.0185 -0.3553 0.0085 -0.2391 0.0040 -0.1447 23 FE 3d2+ -0.0308 -0.6279 0.0939 -0.0015 -0.0075 0.1662 -0.0014 0.0162 -0.0010 0.0103 24 FE 3d2+ -0.0812 1.3918 -0.0460 0.0000 0.0239 -0.5246 0.0013 0.0516 0.0027 0.0081 25 FE 3d2+ 0.3254 -0.0954 -0.0183 -0.0003 -0.0161 0.3464 -0.0064 0.1101 -0.0043 0.0771 26 FE 4f0 0.0008 -0.0023 0.0002 -0.0247 -0.3711 -0.0194 1.3215 0.0227 0.1074 0.0199 27 FE 4f1+ -0.0329 -0.0071 -0.0313 0.0019 -0.0025 0.0285 0.0180 -1.2554 0.0074 0.4628 28 FE 4f2+ 0.0014 0.0210 0.0165 0.0015 -0.0056 -0.0730 -0.0129 0.3458 0.0173 1.3000 29 FE 4f3+ 0.0012 -0.0024 0.0015 0.0038 -0.0358 -0.0159 0.1933 0.0027 -0.2530 -0.0996 30 H1 1s -0.0141 -0.1211 -0.0381 0.0864 0.0676 -0.1945 0.0510 -0.2209 0.1670 -0.0924 31 H1 1s -0.0357 -0.0864 0.0206 -0.0449 -0.0732 -0.1947 0.1212 -0.3098 -0.0659 -0.0738 32 H2 1s 0.0130 0.1212 0.0434 0.1683 0.1064 0.2024 0.0894 0.2234 0.3226 0.0850 33 H2 1s 0.0344 0.0862 -0.0238 -0.0892 -0.1746 0.1820 0.2213 0.3120 -0.1396 0.0750 34 O1 1s -0.0962 -0.1915 -0.3376 -0.0941 -0.4833 0.6576 -0.0090 -0.0992 -0.1896 -0.1093 35 O1 1s 0.0593 -0.1325 -0.2946 -0.1283 -0.4745 0.6614 0.1057 -0.2333 -0.2863 -0.2598 36 O1 2px -0.2150 -0.0161 -0.0756 -0.0269 -0.1023 0.0061 0.0292 -0.1533 0.0127 -0.0686 37 O1 2px -0.0501 0.2255 0.1723 0.0507 0.1625 0.0176 -0.2006 0.5732 -0.0443 0.2558 38 O1 2px 0.0194 0.1460 -0.1005 0.1351 0.2954 -0.1139 -0.0458 0.1348 0.1380 -0.0378 39 O23 1s 0.0946 0.1875 0.3332 -0.2060 -0.8726 -0.7261 -0.0347 0.0987 -0.3675 0.0948 40 O23 1s -0.0588 0.1259 0.2888 -0.2719 -0.8580 -0.7328 0.1790 0.2407 -0.5553 0.2299 41 O23 2px -0.2570 -0.4413 -0.0154 0.0287 0.0952 0.1455 -0.0236 -0.0436 -0.0114 -0.0095 42 O23 2px 0.2555 0.8394 0.0530 -0.0557 -0.1488 -0.3247 0.1824 0.1622 0.0402 0.0450 43 O23 2px 0.3550 0.3997 -0.2435 -0.1274 -0.2848 -0.0783 0.0450 0.0168 -0.1457 -0.1546 44 O23 2py -0.1004 0.2352 -0.0765 0.0509 0.1804 -0.0582 -0.0394 -0.1531 -0.0197 -0.0648 45 O23 2py -0.2069 -0.2268 0.1647 -0.0980 -0.2943 0.1737 0.3098 0.5786 0.0693 0.2356 46 O23 2py -0.1868 -0.0621 0.0132 -0.2298 -0.4962 -0.1331 0.0756 0.1390 -0.2414 0.0617 47 N1 1s -0.0306 0.0095 -0.1939 0.2579 -0.0634 -0.0441 -0.0242 0.0158 -0.0194 0.0042 48 N1 2px 0.1373 0.0046 0.3219 -0.3939 0.0955 0.1235 0.0122 -0.0337 -0.0112 0.0107 49 N1 2px 0.1697 -0.1138 -0.5778 0.8563 -0.0133 -0.1427 0.0164 -0.0197 -0.3613 0.0111 50 N1 2py 0.1170 -0.1257 0.5440 -0.6816 0.1674 0.1777 0.0222 -0.0520 -0.0199 -0.0149 51 N1 2py 0.4506 -0.3574 -0.9224 1.4800 -0.0335 -0.0075 0.0307 0.1299 -0.6253 0.0594 52 N1 2pz 0.1371 -0.0586 0.4357 -0.5870 0.1551 0.1320 0.0533 -0.0655 -0.0748 -0.0092 53 N1 2pz 0.3079 -0.2795 -0.7696 1.3107 -0.2214 -0.0162 -0.0008 0.0503 -0.7797 0.0746 54 N2 1s 0.0281 -0.0089 0.2015 0.1224 -0.0346 0.0398 -0.0101 -0.0171 -0.0093 -0.0047 55 N2 2px 0.1616 -0.1044 0.6560 0.3729 -0.1105 0.2015 -0.0090 -0.0618 0.0119 -0.0132 56 N2 2px 0.4698 -0.3680 -1.1425 -0.8183 0.0224 -0.0777 -0.0224 0.1028 0.3605 0.0213 57 N2 2pz -0.1304 0.0570 -0.4535 -0.2792 0.0860 -0.1208 0.0234 0.0661 -0.0381 0.0143 58 N2 2pz -0.3030 0.2787 0.8113 0.6290 -0.1093 -0.0011 0.0035 -0.0533 -0.3905 -0.0605 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1402 0.0065 -0.3995 0.0044 0.0014 0.2500 -0.0045 -0.1936 0.0041 0.1174 2 FE 1s -0.6348 0.0299 -1.8657 0.0208 0.0071 1.3731 -0.0236 -1.0468 0.0235 0.7058 3 FE 1s 0.6745 -0.0306 1.9398 -0.0224 -0.0071 -1.9993 0.0248 1.2137 -0.0338 -1.0820 4 FE 1s -0.2282 0.0167 -0.3474 0.0213 0.0198 6.0921 -0.1206 -4.9518 0.1381 5.6555 5 FE 1s -0.0382 -0.0063 0.2227 -0.0092 -0.0136 -1.4035 0.0719 2.6252 -0.0542 -2.1944 6 FE 1s -0.0205 0.0006 -0.0333 0.0003 0.0003 -0.1743 -0.0006 0.0022 -0.0005 -0.0081 7 FE 2px 0.0011 0.0499 0.0005 0.0056 -0.0004 0.0000 -0.0009 0.0000 -0.0062 0.0001 8 FE 2px 0.0135 0.6876 0.0073 0.1513 -0.0834 -0.0006 -0.0683 -0.0009 -0.1455 0.0017 9 FE 2px -0.0169 -0.9872 -0.0110 -0.2662 0.2020 0.0014 0.0737 0.0029 0.2984 -0.0030 10 FE 2px 0.0373 0.6190 0.0202 2.1144 -1.5593 -0.0095 0.6008 -0.0253 -0.0719 -0.0080 11 FE 2px 0.0002 0.0975 -0.0008 -0.1514 -0.1206 -0.0007 -0.1855 0.0046 0.0786 -0.0048 12 FE 2pz -0.0094 0.0001 0.0161 -0.0001 -0.0001 0.0007 -0.0002 -0.0056 0.0001 0.0013 13 FE 2pz -0.1367 0.0015 0.2182 -0.0022 -0.0022 -0.0573 0.0030 0.1322 0.0006 0.0941 14 FE 2pz 0.1576 -0.0017 -0.3488 0.0033 0.0030 0.1657 -0.0026 -0.1591 -0.0005 -0.1492 15 FE 2pz -0.0957 0.0036 -0.1718 -0.0016 0.0033 -2.2677 -0.0075 0.1276 -0.0311 -1.2190 16 FE 2pz 0.1685 0.0010 0.0119 0.0041 0.0071 1.6399 -0.0262 -1.0504 0.0147 0.4712 17 FE 3d0 -0.0020 0.0010 -0.1618 0.0006 0.0004 -0.1838 -0.0023 -0.0648 -0.0001 -0.0253 18 FE 3d0 0.0160 -0.0030 0.5440 -0.0025 -0.0018 0.6419 0.0072 0.2105 0.0011 0.1486 19 FE 3d0 -0.2372 0.0028 -0.7702 -0.0007 -0.0036 -1.3616 0.0195 0.5523 0.0047 -0.2191 20 FE 3d1+ 0.0019 0.0290 0.0030 0.3136 -0.0513 -0.0006 0.0266 0.0001 0.0743 -0.0011 21 FE 3d1+ -0.0121 0.0440 -0.0110 -1.4808 0.4059 0.0045 -0.2888 0.0038 -0.5269 0.0090 22 FE 3d1+ -0.0216 0.5698 0.0133 0.7227 0.9340 0.0022 -0.7523 0.0304 1.1589 -0.0118 23 FE 3d2+ 0.0026 -0.0951 -0.0013 -0.0709 0.0009 0.0016 -0.1527 0.0039 -0.0440 0.0006 24 FE 3d2+ -0.0038 0.2210 0.0055 0.5264 -0.1235 -0.0069 0.6806 -0.0164 0.2796 -0.0046 25 FE 3d2+ 0.0106 -0.6808 -0.0091 -0.3872 -0.7203 0.0145 -1.7176 0.0311 -0.5654 0.0033 26 FE 4f0 -0.1989 -0.0055 0.0447 0.0008 -0.0032 0.2062 0.0001 0.0138 -0.0008 0.0266 27 FE 4f1+ 0.0393 -0.3587 -0.0003 0.2176 -0.1361 -0.0007 0.1124 -0.0044 0.0216 -0.0004 28 FE 4f2+ 0.0963 0.2371 0.0000 -0.2826 0.1967 -0.0028 -0.0008 0.0001 0.0166 0.0001 29 FE 4f3+ 1.3578 0.0121 -0.0777 -0.0017 0.0008 0.0771 0.0027 0.0910 0.0010 -0.0308 30 H1 1s 0.0016 0.6742 -0.5961 -0.4639 -0.5114 -0.0292 0.1068 0.1944 -0.0646 0.1314 31 H1 1s -0.0173 0.4236 -0.0187 0.1097 1.3520 -0.6415 -0.6714 -0.3827 -1.0012 -1.4694 32 H2 1s 0.0455 -0.6596 -1.2006 0.4772 0.5080 -0.0602 -0.0934 0.4168 0.0644 0.2671 33 H2 1s -0.0006 -0.4260 -0.0587 -0.1075 -1.3299 -1.2868 0.6331 -0.8395 0.9205 -3.0018 34 O1 1s 0.0458 -0.2778 0.3308 -0.8599 0.4209 -0.4466 -0.1043 -0.0475 0.6660 0.4400 35 O1 1s 0.1106 -0.4197 0.5376 -1.4469 0.8636 -0.8271 -0.0868 -0.1058 1.5877 0.9035 36 O1 2px 0.0137 0.2718 -0.1419 -0.1963 0.3307 -0.1657 -0.1656 -0.1820 -0.2662 -0.2224 37 O1 2px -0.0713 -0.8740 0.4987 1.0177 -1.0030 0.8220 0.6647 0.4805 0.8788 0.8696 38 O1 2px 0.0617 -0.2139 0.0004 0.3172 0.2607 0.7270 0.5481 -0.9467 0.4545 1.0404 39 O23 1s 0.1013 0.2681 0.6902 0.8482 -0.4238 -0.8998 0.0918 -0.1172 -0.6415 0.9019 40 O23 1s 0.2660 0.4045 1.1212 1.4274 -0.8689 -1.6643 0.0594 -0.2511 -1.5411 1.8613 41 O23 2px -0.0227 0.1703 0.1457 -0.0588 0.2748 0.1656 0.3429 0.1781 -0.2954 0.2332 42 O23 2px 0.1050 -0.5057 -0.5051 0.3181 -0.6174 -0.8248 -0.8490 -0.4757 0.8954 -0.9034 43 O23 2px -0.0718 -0.5715 -0.0056 -0.3273 0.7005 -0.7233 0.0739 0.9360 -0.1170 -1.0372 44 O23 2py -0.0448 0.2130 0.2507 -0.1983 0.2144 0.2903 -0.3674 0.3314 -0.1216 0.3971 45 O23 2py 0.2009 -0.7076 -0.8707 1.0075 -0.7761 -1.4391 1.1912 -0.8895 0.4315 -1.5465 46 O23 2py -0.1024 0.0828 0.0059 0.5474 -0.1166 -1.2719 0.6739 1.6039 0.5037 -1.8166 47 N1 1s -0.0080 -0.0587 0.0289 -0.0275 0.0056 -0.0009 -0.0212 0.0565 -0.0145 -0.1033 48 N1 2px -0.0063 0.1412 -0.0672 0.1138 -0.2671 0.2273 -0.2452 0.0990 -0.7287 -0.1330 49 N1 2px -0.1091 -0.0423 -0.1100 -0.3457 -0.0823 0.0112 0.3984 -0.0989 -0.9107 0.0383 50 N1 2py -0.0139 0.1435 -0.1185 0.0401 0.2385 0.3887 0.4863 0.1510 0.3174 -0.2646 51 N1 2py -0.1922 -0.1389 -0.1842 0.2346 -0.2504 0.0220 -0.3050 -0.1518 0.0328 0.0301 52 N1 2pz -0.0176 0.1694 -0.0772 0.0269 0.1288 -0.5072 -0.3187 -0.1267 0.3648 0.2794 53 N1 2pz -0.0421 -0.0543 0.3454 -0.0245 -0.1776 -0.0236 -0.1050 -0.3292 -0.1496 0.4714 54 N2 1s -0.0052 0.0576 0.0156 0.0272 -0.0059 -0.0007 0.0239 0.0271 0.0118 -0.0520 55 N2 2px 0.0049 0.1906 0.0717 0.0884 0.0725 -0.2272 0.2872 -0.1037 -0.0811 0.1531 56 N2 2px 0.1167 -0.1466 0.1058 0.0296 -0.2612 -0.0093 -0.0620 0.0832 -0.4345 -0.0112 57 N2 2pz -0.0054 -0.1671 -0.0414 -0.0261 -0.1296 -0.2534 0.3076 -0.0832 -0.3576 0.1523 58 N2 2pz -0.0306 0.0517 0.1738 0.0226 0.1766 -0.0131 0.0870 -0.1697 0.1581 0.2363 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.0011 0.0020 -0.2016 0.0004 -0.0853 0.0121 -0.0001 -0.0002 -0.0254 -0.0002 2 FE 1s 0.0064 0.0121 -1.3014 0.0022 -0.6035 -0.1516 -0.0027 -0.0008 0.0763 -0.0012 3 FE 1s -0.0087 -0.0196 2.2650 -0.0054 1.0100 0.1893 0.0049 0.0016 -0.1194 0.0023 4 FE 1s 0.0175 0.0521 -2.5746 0.0296 -0.0068 0.7108 -0.0047 0.0019 -0.9787 -0.0054 5 FE 1s -0.0093 -0.0127 -0.4483 0.0027 0.1013 2.1024 0.0090 0.0009 -1.7645 -0.0078 6 FE 1s 0.0010 -0.0006 0.0402 -0.0012 -0.0961 -0.9414 -0.0054 -0.0002 0.5510 0.0013 7 FE 2px 0.0038 0.0052 -0.0001 -0.0168 0.0004 -0.0003 -0.0028 -0.0739 -0.0002 -0.0527 8 FE 2px -0.1964 0.1266 0.0018 0.1378 -0.0021 0.0003 -0.0119 0.0226 0.0001 -0.0069 9 FE 2px 0.3592 -0.3150 -0.0038 -0.2989 0.0050 -0.0008 0.0171 -0.1170 -0.0005 -0.0579 10 FE 2px -0.5580 1.2215 0.0111 0.4031 -0.0069 0.0041 -0.4667 0.4432 0.0029 -0.4356 11 FE 2px -0.7043 0.9604 -0.0052 -0.7344 0.0095 -0.0045 0.8951 0.2264 -0.0013 0.3583 12 FE 2pz 0.0000 0.0000 -0.0067 0.0001 0.0056 0.1300 0.0007 0.0000 -0.1150 -0.0003 13 FE 2pz -0.0007 -0.0009 0.2263 -0.0009 0.0392 -0.1023 -0.0001 0.0001 -0.0096 0.0003 14 FE 2pz 0.0016 0.0029 -0.6688 0.0025 -0.1745 0.3450 0.0006 -0.0006 -0.1056 -0.0012 15 FE 2pz -0.0038 -0.0233 3.1059 -0.0235 0.3550 -2.0112 -0.0046 0.0027 1.0817 0.0064 16 FE 2pz -0.0004 0.0024 0.6505 0.0043 0.9035 2.5974 0.0196 -0.0017 -0.8512 0.0021 17 FE 3d0 0.0003 0.0002 -0.0480 -0.0014 -0.1126 0.0198 0.0000 -0.0001 -0.0162 -0.0001 18 FE 3d0 -0.0013 -0.0006 0.2570 0.0071 0.6258 -0.1171 0.0000 0.0012 0.0495 0.0012 19 FE 3d0 0.0029 0.0070 -2.2534 -0.0457 -4.6223 1.1164 -0.0001 -0.0134 0.2302 -0.0170 20 FE 3d1+ 0.1158 -0.0634 0.0005 0.0349 -0.0005 -0.0001 0.0432 0.0125 -0.0001 -0.0058 21 FE 3d1+ -0.5250 0.2212 -0.0018 -0.0787 0.0009 0.0007 -0.2237 -0.1019 0.0006 0.0691 22 FE 3d1+ 0.3325 -2.4226 -0.0077 0.4942 -0.0062 0.0022 0.0103 0.6403 0.0020 -0.1465 23 FE 3d2+ 0.0513 -0.1475 0.0003 0.1148 -0.0015 -0.0001 -0.0144 -0.0428 0.0000 -0.0022 24 FE 3d2+ -0.0952 0.6809 -0.0015 -0.6215 0.0091 0.0001 0.0910 0.2095 0.0002 -0.0462 25 FE 3d2+ -0.3265 -2.2960 0.0147 3.5414 -0.0542 0.0057 -0.3372 0.1269 0.0022 1.2709 26 FE 4f0 0.0007 0.0015 -0.1470 0.0016 0.0060 0.0278 0.0000 -0.0014 -0.0087 0.0003 27 FE 4f1+ 0.0161 0.0241 0.0013 0.0233 -0.0003 0.0006 -0.0271 0.0208 -0.0003 -0.0002 28 FE 4f2+ 0.0112 -0.0769 -0.0006 -0.0193 0.0001 0.0007 -0.0188 0.0183 -0.0001 -0.0128 29 FE 4f3+ -0.0001 -0.0004 -0.1567 0.0008 -0.0547 0.0082 -0.0002 0.0002 0.0073 -0.0001 30 H1 1s 0.0065 -0.0999 0.2796 0.3609 0.3151 0.0204 -0.3822 -0.1875 -0.1511 -0.3514 31 H1 1s -0.6023 0.4475 0.2986 -0.2313 0.0529 -0.6917 1.6377 0.7902 0.7688 2.0404 32 H2 1s -0.0114 0.0958 0.5465 -0.3515 0.6425 0.0352 0.3815 0.1899 -0.3024 0.3497 33 H2 1s 0.6123 -0.4680 0.6215 0.2106 0.1144 -1.3639 -1.6360 -0.7907 1.5361 -2.0214 34 O1 1s 0.1799 -0.5556 0.8111 -0.6622 -0.1270 0.1146 -0.0431 -0.0204 0.0137 -0.2479 35 O1 1s 0.5392 -1.3602 1.8814 -1.5218 -0.0228 0.2645 -0.3339 -0.1489 -0.0764 -0.9952 36 O1 2px -0.1286 -0.0152 0.2503 0.0989 0.1252 -0.0481 -0.0362 -0.0013 0.0067 0.0199 37 O1 2px 0.4683 0.2215 -1.4171 -0.3636 -0.7244 0.3273 0.0484 -0.0098 -0.1075 -0.2397 38 O1 2px 0.5602 -0.3441 -0.2622 -0.2040 -0.3835 1.0177 -1.9892 -0.7689 -0.7360 -2.4535 39 O23 1s -0.1860 0.5453 1.6436 0.6388 -0.2885 0.2314 0.0482 0.0190 0.0281 0.2476 40 O23 1s -0.5532 1.3371 3.8103 1.4790 -0.1272 0.5312 0.3448 0.1472 -0.1510 0.9926 41 O23 2px 0.2872 0.1350 -0.2474 0.2148 -0.1303 0.0486 0.0318 -0.0174 -0.0068 0.0309 42 O23 2px -0.7449 -0.5727 1.4099 -0.5382 0.7399 -0.3277 -0.1931 0.1299 0.1080 -0.1776 43 O23 2px 1.8864 -2.4313 0.2848 2.7749 0.3539 -1.0016 -1.2941 -0.7959 0.7346 -0.8449 44 O23 2py -0.3159 -0.0885 -0.4349 -0.0064 -0.2207 0.0844 -0.0610 0.0075 -0.0111 0.0038 45 O23 2py 0.9711 0.5500 2.4624 -0.1238 1.2704 -0.5695 0.1722 -0.0801 0.1835 -0.1641 46 O23 2py -0.4499 0.9791 0.4552 -1.8327 0.7084 -1.7429 -1.5583 -0.4233 1.2771 -2.3214 47 N1 1s 0.0062 -0.0077 -0.0512 -0.0740 0.0703 1.0445 -0.6161 -0.7204 1.0636 0.7468 48 N1 2px 0.5981 -0.4610 0.2440 -0.8359 -0.2041 0.0789 -0.3853 0.6384 0.0043 0.1634 49 N1 2px 0.5916 0.7757 -0.1647 -1.3358 -0.6732 -0.1005 0.5021 -1.0864 0.1669 -0.3929 50 N1 2py -0.5991 -0.0805 0.4377 0.1682 -0.3690 0.1208 0.4324 -0.7092 0.0006 -0.0060 51 N1 2py -0.7270 -0.9571 -0.2709 1.2487 -1.2163 -0.1485 -0.8881 0.9970 0.3015 0.2407 52 N1 2pz 0.3328 0.4020 -0.5108 0.1664 0.6776 0.2018 -0.4199 0.2699 0.5188 0.1237 53 N1 2pz 0.3481 0.7059 -0.0401 0.2067 1.5793 -1.2905 0.4058 -0.5632 -0.6478 -0.2054 54 N2 1s -0.0068 0.0074 -0.0251 0.0746 0.0323 0.5185 0.6294 0.7078 0.5352 -0.7472 55 N2 2px -0.2161 -0.2948 -0.2572 -0.2558 0.2169 -0.0749 0.1803 -0.2942 -0.0054 0.0743 56 N2 2px -0.3359 -0.4443 0.1595 0.4395 0.6846 0.0947 -0.5145 0.3246 -0.1650 0.0203 57 N2 2pz -0.3287 -0.3974 -0.2619 -0.1448 0.3417 0.0950 0.4243 -0.2753 0.2555 -0.1272 58 N2 2pz -0.3466 -0.7008 -0.0296 -0.1686 0.7944 -0.6389 -0.4190 0.5791 -0.3165 0.2202 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0387 0.0002 -0.0755 -0.0001 -0.0068 -0.0002 2.4250 -0.1349 2 FE 1s 0.1239 -0.0003 0.0261 0.0002 -0.0594 0.0000 2.4844 -0.1551 3 FE 1s -0.3144 0.0009 -0.1399 -0.0005 0.0999 -0.0004 -1.5515 0.1257 4 FE 1s 2.2671 -0.0060 1.9027 0.0023 -0.1806 0.0003 1.3300 -0.2905 5 FE 1s -0.9948 0.0013 0.7874 0.0032 -0.4636 -0.0008 -0.5539 -1.9081 6 FE 1s 0.2212 -0.0003 -0.2807 -0.0011 0.1589 0.0003 0.1431 1.9321 7 FE 2px -0.0002 0.1086 -0.0002 1.7154 0.0127 0.3917 0.0001 -0.0002 8 FE 2px -0.0001 0.0220 -0.0001 1.1676 0.0087 0.2803 0.0001 -0.0001 9 FE 2px 0.0001 0.0991 0.0001 -0.6746 -0.0051 -0.1804 0.0000 0.0000 10 FE 2px -0.0014 -0.5908 -0.0031 -0.0471 -0.0001 1.4244 0.0001 -0.0001 11 FE 2px 0.0029 -0.2323 -0.0009 0.9186 0.0069 -3.6975 -0.0003 0.0011 12 FE 2pz -0.0212 0.0004 0.0475 -0.0130 1.7586 0.0000 -0.0141 0.0091 13 FE 2pz -0.0321 0.0002 0.0123 -0.0090 1.2225 0.0000 -0.0302 0.0060 14 FE 2pz 0.0781 0.0000 0.0276 0.0055 -0.7516 0.0001 0.0691 -0.0036 15 FE 2pz -0.7364 -0.0007 -0.5173 -0.0042 0.5999 -0.0012 -0.3126 -0.1549 16 FE 2pz -2.2215 0.0063 -1.1431 0.0020 -0.3310 0.0004 -0.1665 0.2157 17 FE 3d0 0.0027 0.0000 0.0090 0.0000 0.0019 0.0000 -0.0010 0.0004 18 FE 3d0 0.0361 0.0002 -0.1221 -0.0002 0.0332 0.0001 -0.0221 0.0189 19 FE 3d0 -1.6424 -0.0088 2.2795 0.0029 -0.3351 -0.0024 0.2394 -0.3846 20 FE 3d1+ 0.0000 -0.0020 0.0000 -0.0035 0.0000 -0.0100 0.0000 0.0000 21 FE 3d1+ -0.0002 0.0364 0.0003 0.0472 0.0004 0.0315 0.0000 0.0000 22 FE 3d1+ 0.0004 0.1497 0.0008 -0.1349 -0.0012 0.4230 0.0001 -0.0003 23 FE 3d2+ -0.0001 -0.0017 0.0000 0.0002 0.0000 -0.0003 0.0000 -0.0001 24 FE 3d2+ 0.0003 0.0295 0.0002 -0.0250 -0.0002 0.0100 0.0000 0.0003 25 FE 3d2+ -0.0020 -1.0571 -0.0005 0.4652 0.0038 -0.9711 0.0001 0.0000 26 FE 4f0 0.0002 0.0007 0.0010 -0.0001 -0.0036 0.0003 0.0087 0.0031 27 FE 4f1+ -0.0005 0.0048 0.0005 -0.0047 -0.0001 0.0022 0.0000 0.0000 28 FE 4f2+ 0.0010 0.0035 -0.0003 0.0022 0.0001 -0.0068 0.0000 0.0000 29 FE 4f3+ -0.0128 -0.0007 -0.0011 0.0004 -0.0047 -0.0006 0.0064 0.0023 30 H1 1s 0.1463 -0.1402 0.1933 0.0196 -0.0159 0.0257 -0.0040 -0.0014 31 H1 1s -0.6779 0.6674 -1.3618 0.3005 0.1612 -0.7908 -0.1352 0.0913 32 H2 1s 0.2923 0.1388 0.3938 -0.0190 -0.0323 -0.0261 -0.0079 -0.0018 33 H2 1s -1.3528 -0.6562 -2.7620 -0.3057 0.3165 0.7930 -0.2714 0.1770 34 O1 1s -0.1706 0.1932 0.1511 -0.0758 0.0010 0.1331 -0.0487 0.0307 35 O1 1s -0.3091 0.5086 0.5421 -0.3121 0.0346 0.4755 -0.1386 0.0665 36 O1 2px -0.0189 0.0083 -0.0154 0.0338 -0.0033 -0.0035 -0.0155 -0.0045 37 O1 2px 0.1596 -0.1208 0.2395 -0.1266 -0.0668 0.0934 0.1537 0.0116 38 O1 2px 0.3123 -0.3565 1.5191 -0.7911 -0.2297 2.6631 0.1716 -0.3154 39 O23 1s -0.3434 -0.1951 0.3019 0.0764 0.0039 -0.1347 -0.0975 0.0617 40 O23 1s -0.6241 -0.5145 1.0888 0.3130 0.0766 -0.4792 -0.2771 0.1347 41 O23 2px 0.0187 -0.0152 0.0155 0.0076 0.0036 0.0404 0.0155 0.0045 42 O23 2px -0.1588 0.0428 -0.2413 -0.0079 0.0658 -0.2486 -0.1538 -0.0116 43 O23 2px -0.3142 -0.9523 -1.5405 -0.7289 0.2188 2.8134 -0.1719 0.3108 44 O23 2py 0.0325 0.0181 0.0268 0.0346 0.0065 -0.0272 0.0268 0.0077 45 O23 2py -0.2755 -0.1615 -0.4181 -0.1433 0.1130 0.2509 -0.2663 -0.0200 46 O23 2py -0.5401 0.1526 -2.6632 -0.5003 0.3845 1.4536 -0.2980 0.5404 47 N1 1s 0.6951 -0.0928 0.0562 0.0200 -0.0371 -0.1531 0.0231 0.1593 48 N1 2px 0.2489 -0.9060 -0.1214 0.1240 0.0150 -0.1675 0.0057 0.0450 49 N1 2px -0.5826 2.2341 0.4980 -0.5684 -0.0085 1.1587 0.0614 -0.2856 50 N1 2py 0.4305 0.1167 -0.2046 -0.0360 0.0237 0.0533 0.0098 0.0774 51 N1 2py -1.0086 -0.4933 0.8477 0.1609 -0.0050 -0.0277 0.1065 -0.4941 52 N1 2pz -0.6984 0.4235 0.3429 0.0248 0.0047 -0.1201 0.0095 0.0415 53 N1 2pz 2.6317 -0.8925 -1.3053 -0.1215 0.1695 0.6880 0.0467 -0.1733 54 N2 1s 0.3490 0.0914 0.0263 -0.0197 -0.0188 0.1542 0.0116 0.0797 55 N2 2px -0.2479 -0.3544 0.1173 0.0314 -0.0137 -0.0386 -0.0057 -0.0448 56 N2 2px 0.5796 0.6976 -0.4870 -0.1456 0.0027 0.5581 -0.0613 0.2852 57 N2 2pz -0.3487 -0.4274 0.1688 -0.0248 0.0022 0.1194 0.0047 0.0207 58 N2 2pz 1.3155 0.9021 -0.6468 0.1192 0.0859 -0.6850 0.0234 -0.0864 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9914 1.9892 1.9850 1.9787 1.9781 1.9735 1.0076 0.9871 0.0201 0.0176 1 FE 2py 0.0589 -0.1141 -0.0916 0.0116 0.0018 0.0207 0.0010 0.0025 -0.0274 0.0051 2 FE 2py 0.3864 -0.7549 -0.6139 0.0794 0.0120 0.1423 0.0074 0.0182 -0.2236 0.0430 3 FE 2py 0.2125 -0.3726 -0.3484 0.0239 0.0035 0.0567 -0.0105 -0.0070 0.0812 0.0016 4 FE 2py 0.0685 -0.0493 0.1155 -0.0173 -0.0031 -0.0527 0.0156 -0.0077 0.3352 -0.1387 5 FE 2py 0.0342 -0.1496 0.2600 0.0578 0.0094 0.0212 0.0528 0.0463 -0.0837 0.0072 6 FE 3d2- -0.0155 -0.0341 0.0367 -0.0660 -0.0108 0.0609 -1.2137 0.3802 -0.1826 -0.0148 7 FE 3d2- -0.0083 -0.0388 0.0495 -0.0495 -0.0079 0.0349 -0.3136 0.1056 0.1860 -0.0183 8 FE 3d2- 0.0150 -0.1090 0.1893 0.0370 0.0063 0.0666 0.0912 0.0677 -0.0412 0.0725 9 FE 3d1- -0.0354 -0.0469 0.0570 0.0586 0.0099 0.1202 -0.4024 -1.2086 0.1545 0.0820 10 FE 3d1- -0.0232 -0.0599 0.0805 0.0489 0.0080 0.0653 -0.0962 -0.3123 -0.1160 -0.1523 11 FE 3d1- 0.0216 -0.0961 0.1689 0.0481 0.0077 0.0451 0.0600 0.0685 -0.1580 0.0565 12 FE 4f3- -0.0002 0.0002 0.0008 0.0006 -0.0034 0.0000 0.0001 0.0001 -0.0006 0.0001 13 FE 4f2- 0.0020 -0.0002 0.0010 0.0035 0.0005 -0.0027 -0.0013 -0.0002 -0.0106 -0.0016 14 FE 4f1- 0.0004 0.0018 0.0017 -0.0009 -0.0001 -0.0034 -0.0004 -0.0002 0.0027 0.0012 15 H2 1s -0.1126 -0.1171 0.0268 0.0022 -0.0007 -0.3423 -0.0348 -0.0466 0.0176 -0.5849 16 H2 1s -0.0245 0.0678 -0.1490 -0.0162 -0.0034 -0.1624 -0.0701 -0.0673 0.0805 -0.6994 17 O1 2py 0.0331 -0.0227 0.0210 -0.4077 -0.4267 0.0251 0.0467 -0.0622 -0.6654 -0.1233 18 O1 2py 0.0236 -0.0117 0.0015 -0.3403 -0.3590 0.0235 0.0399 -0.0607 0.3989 0.0945 19 O1 2py -0.0171 0.0881 -0.1578 -0.0895 -0.1009 -0.0142 -0.0385 -0.0434 0.1942 0.0392 20 O23 1s 0.5581 0.2864 0.0529 0.0479 0.0079 -0.0618 -0.0818 -0.0685 -0.2109 -0.3801 21 O23 1s -0.6795 -0.2584 -0.1938 -0.1325 -0.0215 0.1267 0.1268 0.0919 0.1241 0.2534 22 O23 2px -0.0439 0.0689 -0.0501 0.4942 -0.5470 0.3277 0.0058 0.1041 0.7359 -0.4621 23 O23 2px -0.0532 0.0598 -0.0624 0.4088 -0.4627 0.2656 0.0150 0.1050 -0.3839 0.0492 24 O23 2px 0.0040 -0.0051 0.0257 0.0980 -0.1344 0.0541 0.0301 0.0361 -0.1772 -0.0135 25 O23 2py -0.0111 0.0723 -0.0465 -0.2961 0.3162 0.6126 0.1029 0.0564 -0.0392 -1.0449 26 O23 2py -0.0455 0.0787 -0.1065 -0.2567 0.2651 0.5023 0.1053 0.0608 0.1178 0.2718 27 O23 2py -0.0278 0.1671 -0.2717 -0.0910 0.0722 0.0646 -0.0247 -0.0242 0.0645 0.0537 28 N1 1s 0.0221 -0.0964 0.1633 0.0270 0.0044 0.0299 0.0216 0.0236 -0.0465 -0.0047 29 N1 2px -0.0571 0.2402 -0.4189 -0.0672 -0.0158 -0.0742 -0.0724 -0.0626 0.1049 0.0041 30 N1 2px -0.0553 0.2493 -0.4325 -0.0607 -0.0073 -0.0853 -0.1040 -0.1011 0.0648 -0.0658 31 N1 2py -0.0964 0.4105 -0.7149 -0.1123 -0.0157 -0.1286 -0.1167 -0.1173 0.1679 -0.0012 32 N1 2py -0.1314 0.5018 -0.8822 -0.1318 -0.0234 -0.1452 -0.2002 -0.1869 0.1287 -0.0794 33 N1 2pz -0.0821 0.3422 -0.5959 -0.0825 -0.0136 -0.1058 -0.0949 -0.0993 0.1035 -0.0053 34 N1 2pz -0.0896 0.3727 -0.6518 -0.1236 -0.0201 -0.1135 -0.1531 -0.1419 0.2000 -0.0664 35 N2 2py 0.0013 -0.0027 0.0052 0.0033 -0.0022 0.0000 0.0044 -0.0045 -0.0066 -0.0041 36 N2 2py -0.0180 0.0353 -0.0668 -0.0142 -0.0006 0.0013 -0.0101 -0.0059 0.0082 0.0177 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0129 0.0099 0.0079 0.0057 0.0036 0.0026 0.0022 0.0019 0.0019 0.0015 1 FE 2py -0.0002 -0.0723 -0.0344 -0.0549 0.0231 -0.1276 0.0075 -0.0029 -0.0011 0.0494 2 FE 2py -0.0019 -0.6334 -0.3075 -0.5201 0.2334 -1.4049 0.0713 -0.0276 -0.0127 0.6826 3 FE 2py 0.0013 0.3980 0.2503 0.4581 -0.2386 1.7361 -0.0888 0.0558 0.0152 -0.9796 4 FE 2py 0.0002 0.8913 0.4419 0.5341 0.5363 -0.5851 -0.5100 -0.4259 -0.0242 0.5860 5 FE 2py 0.0002 0.1052 -0.2253 -0.0240 -0.3652 -0.0691 0.0675 -0.0223 -0.0021 0.1085 6 FE 3d2- -0.0007 0.3902 -0.0198 -0.6621 0.1007 0.1780 0.0234 0.0117 0.0032 0.1016 7 FE 3d2- 0.0006 -0.6077 0.1734 1.4641 -0.0647 -0.5572 0.0297 0.0059 -0.0059 -0.2352 8 FE 3d2- -0.0013 -0.2634 -0.2796 -0.0844 0.0060 0.3498 0.1305 0.0849 0.0162 0.6978 9 FE 3d1- 0.0009 0.0943 -0.7425 0.0756 -0.0014 0.1032 -0.0747 -0.0304 -0.0010 0.0261 10 FE 3d1- -0.0006 -0.1716 1.5151 0.0282 0.2945 -0.4202 0.3518 0.1701 0.0085 0.0578 11 FE 3d1- 0.0004 -0.0461 -0.0393 -0.1134 -0.0849 0.3417 0.2357 0.1396 0.0211 0.5586 12 FE 4f3- -0.0205 -0.0030 -0.0017 -0.0027 0.0004 -0.0171 -0.0116 -0.0577 1.4111 -0.0159 13 FE 4f2- -0.0002 0.0145 -0.0007 0.0222 0.0154 -0.0766 0.3306 1.3071 0.0519 -0.2414 14 FE 4f1- 0.0000 -0.0056 -0.0367 0.0096 0.0301 -0.0576 1.2607 -0.4500 -0.0133 -0.3604 15 H2 1s -0.0003 -0.1197 0.0520 -0.2106 -0.0617 -0.3442 -0.3866 -0.1575 -0.0276 -1.1671 16 H2 1s -0.0007 -0.1056 0.0532 -0.1469 0.0243 -0.3088 -0.5419 -0.1362 -0.0207 -0.7357 17 O1 2py 0.5339 0.1847 -0.0683 0.2644 -0.0176 -0.0915 -0.0242 -0.0143 0.0048 0.0223 18 O1 2py -0.5042 -0.2005 0.1475 -0.4692 0.0290 0.2159 0.0897 0.0460 0.0030 -0.0452 19 O1 2py -0.3253 -0.1405 0.1844 -0.1848 0.1191 -0.0021 0.0203 0.0926 -0.0610 -0.3147 20 O23 1s -0.0019 -0.9954 0.2324 -0.2049 -0.5403 1.1574 -0.1464 -0.1859 0.0028 0.4507 21 O23 1s -0.0004 -0.0843 -0.0612 -0.1659 -0.4710 1.1632 -0.3763 -0.4377 -0.0112 0.6768 22 O23 2px 0.9370 -0.0028 -0.1060 -0.2100 0.0796 0.0652 0.1519 0.0707 0.0182 0.2168 23 O23 2px -0.8836 0.0922 -0.1855 0.2129 -0.1758 -0.1780 -0.5692 -0.2585 -0.0303 -0.7214 24 O23 2px -0.5658 -0.0397 -0.1332 0.0595 -0.0007 0.1036 -0.1313 -0.0457 -0.1086 0.0827 25 O23 2py -0.5393 0.3653 -0.3202 0.1635 0.1015 -0.0676 0.2156 0.0950 0.0049 0.4207 26 O23 2py 0.5086 -0.2417 -0.0262 -0.5676 -0.2454 0.1206 -0.8083 -0.3551 -0.0372 -1.3407 27 O23 2py 0.3258 -0.3523 0.1386 -0.2682 0.2374 0.1723 -0.1871 0.0877 0.0655 -0.4896 28 N1 1s -0.0003 -0.0768 -0.0566 -0.0003 0.3452 0.0644 -0.0282 -0.0082 -0.0018 -0.1029 29 N1 2px -0.0178 0.0964 0.1374 0.0990 -0.5557 -0.1639 0.0503 0.0196 0.0041 0.1429 30 N1 2px 0.0115 0.1102 0.4490 0.3236 0.9640 -0.0250 -0.1312 -0.0457 0.0584 -0.1556 31 N1 2py 0.0116 0.2304 0.2972 0.0897 -0.9697 -0.3060 0.0893 0.0141 0.0016 0.3025 32 N1 2py -0.0067 -0.1328 0.6875 0.5085 1.7173 0.0977 -0.1249 -0.0439 -0.0381 -0.2215 33 N1 2pz 0.0008 0.1885 0.2559 0.0613 -0.7709 -0.2102 0.1103 0.0234 0.0042 0.2917 34 N1 2pz 0.0001 -0.0446 0.5324 0.4635 1.3965 -0.0379 -0.0933 -0.1137 -0.0077 -0.1001 35 N2 2py -0.0107 0.0315 0.0296 -0.0409 -0.0037 -0.0113 0.0012 -0.0100 0.0008 0.0270 36 N2 2py 0.0058 -0.1632 -0.0456 -0.0264 0.0250 0.0689 0.0505 0.0114 0.0378 0.0220 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0046 -0.0009 -0.0003 0.0001 0.0060 -0.0002 0.0050 -0.0043 0.0169 0.0000 2 FE 2py 0.1413 -0.0943 -0.0559 0.0022 0.1495 0.0088 -0.1665 -0.1597 -0.1365 0.0128 3 FE 2py -0.2531 0.2175 0.0443 -0.0042 -0.3043 -0.0155 0.2897 0.3733 0.2966 -0.0222 4 FE 2py 2.1240 -1.4886 0.7263 -0.0003 0.0580 0.0151 -0.3174 -1.2882 -0.4150 0.4563 5 FE 2py -0.1397 -0.1238 -0.1358 0.0069 -0.0666 0.0152 -0.4996 -1.1041 0.7572 -0.8287 6 FE 3d2- 0.0820 0.0115 0.1484 -0.0014 -0.0413 -0.0005 -0.0171 -0.1445 0.1082 -0.0115 7 FE 3d2- -0.5625 0.0597 -0.6832 0.0072 0.2783 0.0089 -0.0465 0.6595 -0.6008 0.0746 8 FE 3d2- 0.3532 0.8239 1.7780 -0.0185 -0.6033 -0.0630 0.7786 -2.1532 3.4970 -0.3488 9 FE 3d1- 0.3301 -0.0275 0.0216 -0.0009 -0.0703 -0.0043 0.0922 0.0738 -0.0314 -0.0381 10 FE 3d1- -1.5468 0.2965 -0.2714 0.0064 0.5185 0.0224 -0.4421 -0.2880 0.0736 0.2064 11 FE 3d1- 0.7555 0.9604 -0.9498 -0.0089 -1.1107 0.0132 -0.1656 2.3836 -0.4755 0.0135 12 FE 4f3- 0.0018 -0.0019 0.0005 0.0096 0.0013 -0.0607 -0.0031 -0.0009 -0.0005 -0.0005 13 FE 4f2- 0.2824 -0.1873 0.0123 0.0009 0.0147 0.0005 0.0053 -0.0766 -0.0199 -0.0193 14 FE 4f1- 0.2160 -0.1208 0.1157 -0.0015 -0.0259 -0.0011 0.0199 -0.0176 -0.0256 0.0270 15 H2 1s 0.7621 0.9051 -0.2152 0.0014 -0.0820 -0.0072 0.0069 -0.2075 0.6352 -0.6065 16 H2 1s -0.1217 -2.2632 1.1929 -0.0273 -1.8045 -0.0397 0.8980 1.0622 -0.4596 2.5904 17 O1 2py 0.0257 0.0926 0.2857 0.1756 0.1068 -0.1836 0.2333 -0.0353 -0.1128 -0.0341 18 O1 2py -0.1282 -0.1317 -0.8002 -0.4294 -0.3045 0.5025 -0.6863 0.2785 0.2452 0.1513 19 O1 2py -0.3086 0.3739 -0.2376 0.8387 0.2154 -1.2610 0.6749 1.7081 -1.9201 0.1565 20 O23 1s 1.5047 -0.6978 0.2562 0.0121 1.1615 0.0135 -0.1417 -0.9943 -1.1272 -0.0588 21 O23 1s 2.5289 -1.4625 0.3346 0.0316 2.7736 0.0379 -0.5051 -2.4741 -2.5858 -0.5078 22 O23 2px -0.2039 0.1828 -0.3853 0.3123 0.1470 -0.2810 -0.3387 0.0251 0.0153 0.0625 23 O23 2px 1.0311 -0.6613 1.2603 -0.7671 -0.5167 0.7542 1.0908 -0.3553 0.0913 -0.1817 24 O23 2px 0.5157 -0.0933 0.7097 1.4454 -0.5562 -2.1414 -0.3465 -1.0093 1.8070 1.4553 25 O23 2py -0.3030 0.5042 -0.1178 -0.1738 0.4615 0.1775 -0.0636 -0.0443 -0.2010 0.0396 26 O23 2py 1.5323 -1.4164 0.6323 0.4200 -1.4865 -0.4943 0.3616 -0.0130 0.6544 -0.0113 27 O23 2py 0.2711 0.6096 0.6609 -0.8605 -0.5846 1.1916 1.1577 1.5609 -0.7233 2.8389 28 N1 1s -0.0564 -0.0009 -0.0381 0.0003 0.0213 -0.0003 0.0094 0.0171 0.1214 1.0743 29 N1 2px 0.0327 0.2684 0.4617 0.7846 -0.3384 0.7523 -0.5809 -0.0263 -0.1713 -0.4649 30 N1 2px 0.2261 -0.2722 -0.3280 0.4447 -0.0269 0.8763 -0.8630 0.7938 -1.2503 0.9262 31 N1 2py 0.1597 0.0224 0.2936 -0.4684 0.3477 -0.3990 -0.2051 0.5291 0.6310 -0.1126 32 N1 2py -0.1108 -0.4230 0.0855 -0.2589 0.8646 -0.4464 -0.3176 0.3084 -0.1321 0.5054 33 N1 2pz 0.0450 0.2137 -0.5445 0.0138 -0.5982 -0.0491 0.6861 -0.5957 -0.2762 0.7690 34 N1 2pz -0.0740 -0.3411 -0.0857 0.0144 0.2580 -0.0492 0.8303 -1.0627 -0.3339 -0.8056 35 N2 2py 0.0509 -0.2151 -0.2362 0.4647 0.4472 0.4037 0.4578 0.2862 0.4654 0.3395 36 N2 2py -0.2527 0.0329 0.3377 0.2598 0.4380 0.4421 0.6603 -0.5413 1.0183 -0.5394 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0739 -0.0026 0.0603 -0.1068 1.7287 0.3275 2 FE 2py -0.0206 -0.0005 0.0094 -0.0212 1.1776 0.2361 3 FE 2py 0.1123 -0.0021 0.0607 -0.0989 -0.6814 -0.1546 4 FE 2py -0.4433 -0.0111 0.4103 0.5835 0.0011 1.4445 5 FE 2py -0.2288 0.0065 -0.3358 0.2720 0.7823 -3.7339 6 FE 3d2- -0.0372 0.0002 -0.0008 -0.0025 -0.0006 0.0010 7 FE 3d2- 0.1971 0.0007 -0.0466 0.0304 0.0265 -0.0161 8 FE 3d2- 0.0740 -0.0390 1.2718 -1.0538 -0.4370 1.0131 9 FE 3d1- -0.0139 -0.0003 0.0057 0.0030 -0.0044 -0.0073 10 FE 3d1- 0.1104 0.0026 -0.0628 -0.0387 0.0499 0.0212 11 FE 3d1- -0.6498 -0.0031 0.1155 -0.1520 -0.1172 0.4245 12 FE 4f3- 0.0002 0.0377 0.0005 0.0005 0.0000 -0.0003 13 FE 4f2- 0.0182 -0.0003 -0.0125 0.0040 -0.0019 0.0068 14 FE 4f1- -0.0191 0.0004 0.0004 -0.0028 -0.0048 0.0034 15 H2 1s -0.3261 0.0204 -0.6326 -0.2484 -0.0308 -0.0553 16 H2 1s 1.3278 -0.1143 3.6141 1.1769 -0.4991 1.4703 17 O1 2py 0.0097 -0.0079 -0.0164 0.0118 -0.0050 0.0279 18 O1 2py -0.0831 -0.0178 0.0473 -0.0632 0.0300 -0.1975 19 O1 2py 0.2860 0.4063 -0.2465 0.5006 -0.1811 0.9870 20 O23 1s -0.0095 0.0130 -0.4226 0.3340 0.1228 -0.2342 21 O23 1s -0.1895 0.0538 -1.7253 0.8750 0.5150 -0.8574 22 O23 2px -0.0038 -0.0151 -0.0002 -0.0169 0.0333 -0.0278 23 O23 2px 0.0672 -0.0321 0.1553 0.1588 -0.1344 0.2613 24 O23 2px 0.4001 0.6155 2.4122 -0.1252 -0.4607 1.5289 25 O23 2py 0.0130 0.0100 -0.0318 -0.0057 0.0477 0.0075 26 O23 2py -0.0492 0.0035 0.3684 0.1490 -0.1729 0.0575 27 O23 2py 1.2581 -0.5077 3.6019 0.7814 -1.1613 4.6240 28 N1 1s 1.3301 0.0400 -1.2013 0.1553 0.0244 -0.2695 29 N1 2px 0.6894 1.0059 0.0511 -0.1196 -0.0336 0.0529 30 N1 2px -0.9621 -1.7620 -0.3190 0.4935 0.1605 -0.0340 31 N1 2py 0.1821 -0.5794 -0.1748 0.7730 0.0767 -0.1016 32 N1 2py -0.0640 1.0248 0.1486 -1.6832 -0.3355 1.1217 33 N1 2pz -0.4316 0.0104 -0.1964 -0.7306 0.0372 -0.2150 34 N1 2pz 0.9438 -0.0160 0.3432 1.5352 -0.1692 1.2124 35 N2 2py -0.5013 0.5885 -0.0743 0.4909 0.0680 -0.0972 36 N2 2py 0.7931 -1.0359 0.2480 -1.2706 -0.3079 0.5918 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9901 1.9896 1.9855 1.9843 1.9752 1.9685 1.0537 1.0095 0.9850 1 FE 1s -0.5930 -0.0689 0.0013 -0.1366 0.0064 -0.1062 -0.0048 0.0055 0.0002 -0.0004 2 FE 1s -1.0482 -0.1278 0.0024 -0.2649 0.0125 -0.2126 -0.0098 0.0092 0.0003 -0.0010 3 FE 1s -0.6839 -0.1035 0.0019 -0.2084 0.0099 -0.1820 -0.0084 0.0286 0.0003 -0.0006 4 FE 1s -0.0345 -0.0926 0.0035 -0.1602 0.0019 0.5224 0.0256 -0.1582 -0.0007 0.0047 5 FE 1s -0.0383 0.4275 -0.0120 0.7498 -0.0212 -0.8874 -0.0436 0.0945 0.0004 -0.0044 6 FE 1s 0.0164 -0.0440 0.0013 -0.1160 0.0044 0.0096 0.0006 -0.0079 0.0000 0.0000 7 FE 2px 0.0000 -0.0021 -0.1342 -0.0039 -0.0826 0.0007 -0.0243 0.0000 0.0008 0.0028 8 FE 2px 0.0001 -0.0137 -0.8864 -0.0260 -0.5548 0.0051 -0.1678 0.0002 0.0058 0.0201 9 FE 2px 0.0001 -0.0072 -0.4593 -0.0141 -0.3055 0.0011 -0.0597 0.0000 -0.0081 -0.0072 10 FE 2px 0.0001 0.0001 -0.0276 0.0008 0.0230 -0.0092 0.2051 -0.0003 -0.0442 -0.0883 11 FE 2px -0.0001 -0.0007 -0.1779 0.0136 0.3838 0.0094 -0.0988 0.0000 0.0594 0.0954 12 FE 2pz -0.0036 0.1393 -0.0013 -0.0725 0.0019 0.0227 0.0010 0.0018 0.0000 0.0000 13 FE 2pz -0.0233 0.9216 -0.0085 -0.4867 0.0129 0.1554 0.0067 0.0123 -0.0001 -0.0001 14 FE 2pz -0.0053 0.4616 -0.0038 -0.3137 0.0090 0.0914 0.0040 -0.0039 0.0000 0.0001 15 FE 2pz -0.0634 0.2658 -0.0081 0.6082 -0.0207 -0.3396 -0.0173 0.1333 0.0008 -0.0023 16 FE 2pz -0.0391 0.0605 -0.0017 0.1940 -0.0085 0.1043 0.0049 0.0043 0.0000 0.0006 17 FE 3d0 0.0031 0.0178 -0.0002 0.0104 -0.0006 -0.0821 -0.0026 -1.2664 -0.0053 0.0100 18 FE 3d0 0.0011 0.0043 0.0001 -0.0160 0.0005 -0.0299 -0.0009 -0.3850 -0.0013 0.0028 19 FE 3d0 0.0544 -0.2188 0.0065 -0.4950 0.0169 0.2487 0.0124 -0.0732 -0.0002 0.0013 20 FE 3d1+ -0.0001 -0.0001 -0.0286 0.0027 0.0808 0.0077 -0.1547 0.0003 -1.1535 -0.5232 21 FE 3d1+ 0.0000 -0.0002 -0.0406 0.0034 0.0953 0.0057 -0.1004 0.0003 -0.3154 -0.1221 22 FE 3d1+ -0.0001 -0.0009 -0.1635 0.0123 0.3564 0.0123 -0.1741 0.0006 0.1207 0.1755 23 FE 3d2+ 0.0001 0.0003 0.0079 -0.0014 -0.0416 -0.0101 0.1675 0.0112 -0.5163 1.1499 24 FE 3d2+ -0.0001 0.0001 0.0209 -0.0025 -0.0588 -0.0065 0.0993 0.0035 -0.1541 0.2933 25 FE 3d2+ 0.0001 0.0000 -0.0231 0.0014 0.0457 -0.0017 0.0434 0.0000 0.0034 -0.0291 26 FE 4f0 0.0001 0.0004 -0.0005 -0.0010 0.0011 0.0038 -0.0002 -0.0013 0.0002 0.0002 27 FE 4f1+ 0.0001 -0.0002 0.0016 -0.0006 0.0009 0.0001 -0.0008 0.0000 -0.0003 0.0002 28 FE 4f2+ -0.0001 0.0005 0.0013 0.0007 -0.0014 0.0000 -0.0024 0.0001 -0.0001 0.0011 29 FE 4f3+ 0.0000 -0.0010 -0.0001 -0.0005 -0.0001 0.0035 0.0002 -0.0006 0.0000 0.0000 30 O1 2pz -0.0194 -0.0303 -0.0804 0.0082 0.0794 0.2992 0.4606 -0.0475 -0.0312 -0.1241 31 O1 2pz -0.0152 -0.0248 -0.0820 0.0082 0.0977 0.2451 0.3675 -0.0396 -0.0274 -0.1116 32 O1 2pz 0.0329 -0.1472 0.0749 -0.3149 -0.1545 0.1931 0.1149 -0.0380 -0.0444 -0.0655 33 O23 2pz -0.0396 -0.0600 0.0842 0.0086 -0.0896 0.6613 -0.4122 -0.0939 0.0295 0.1257 34 O23 2pz -0.0312 -0.0489 0.0850 0.0062 -0.1064 0.5395 -0.3281 -0.0779 0.0260 0.1126 35 O23 2pz 0.0655 -0.2954 -0.0620 -0.6126 0.1848 0.4074 -0.0847 -0.0756 0.0437 0.0675 36 N1 1s -0.0213 0.0625 -0.0489 0.1396 0.0932 -0.0185 -0.0322 0.0068 0.0127 0.0205 37 N1 2px 0.0467 -0.1495 0.1135 -0.3443 -0.2230 0.0484 0.0864 -0.0131 -0.0442 -0.0551 38 N1 2px 0.0465 -0.1516 0.2237 -0.3547 -0.4485 0.0691 0.1045 -0.0235 -0.0861 -0.1385 39 N1 2py 0.0809 -0.2587 0.2092 -0.5968 -0.4080 0.0845 0.1293 -0.0229 -0.0547 -0.1028 40 N1 2py 0.0804 -0.2632 0.1894 -0.5998 -0.3680 0.1256 0.1447 -0.0403 -0.0756 -0.1245 41 N1 2pz 0.0653 -0.2058 0.1712 -0.4781 -0.3347 0.0561 0.1070 -0.0323 -0.0537 -0.0796 42 N1 2pz 0.0740 -0.2417 0.2029 -0.5454 -0.3999 0.1099 0.1437 -0.0207 -0.0855 -0.1362 43 N2 1s -0.0106 0.0316 0.0465 0.0647 -0.1010 -0.0133 0.0306 0.0034 -0.0127 -0.0207 44 N2 2px -0.0465 0.1510 0.2260 0.3188 -0.5031 -0.0682 0.1466 0.0132 -0.0693 -0.1174 45 N2 2px -0.0461 0.1537 0.2637 0.3186 -0.5810 -0.0940 0.1656 0.0230 -0.1083 -0.1786 46 N2 2pz 0.0325 -0.1040 -0.1629 -0.2205 0.3612 0.0419 -0.1018 -0.0162 0.0535 0.0803 47 N2 2pz 0.0368 -0.1222 -0.1932 -0.2507 0.4296 0.0722 -0.1344 -0.0100 0.0853 0.1370 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0229 0.0172 0.0114 0.0073 0.0066 0.0054 0.0051 0.0047 0.0034 0.0034 1 FE 1s 0.2129 0.0007 -0.1364 0.0016 -0.0015 0.1080 0.3743 0.0011 -0.0039 0.1260 2 FE 1s 0.5834 0.0019 -0.3970 0.0054 -0.0056 0.3430 1.3322 0.0039 -0.0144 0.4704 3 FE 1s 0.1597 0.0004 -0.0943 -0.0019 0.0039 0.0315 -0.5113 -0.0021 0.0054 -0.1877 4 FE 1s -2.0013 -0.0079 1.8816 -0.0146 0.0025 -1.6901 -3.5817 -0.0066 0.0608 -2.0714 5 FE 1s 3.6775 0.0167 -4.7107 0.0213 -0.0713 -5.7935 -1.7662 -0.0036 -0.1744 6.6604 6 FE 1s 0.0733 0.0004 -0.1503 0.0013 -0.0055 -0.5487 -0.3736 -0.0001 -0.0032 0.1390 7 FE 2px 0.0001 -0.0455 -0.0001 -0.0484 0.0322 -0.0013 0.0013 -0.1108 0.0519 0.0010 8 FE 2px 0.0007 -0.3768 -0.0010 -0.4398 0.2998 -0.0123 0.0120 -1.0784 0.5355 0.0099 9 FE 2px 0.0000 0.1214 0.0005 0.3385 -0.2260 0.0106 -0.0108 1.0309 -0.5994 -0.0111 10 FE 2px -0.0047 1.0029 0.0008 1.2603 -0.4970 0.0249 -0.0191 1.3125 -1.2171 -0.0341 11 FE 2px 0.0000 -0.0188 -0.0003 -0.1036 -0.2832 0.0058 -0.0041 0.6336 0.3158 0.0106 12 FE 2pz -0.0030 0.0001 -0.0670 0.0003 -0.0012 -0.1072 -0.0492 0.0001 -0.0010 0.0258 13 FE 2pz -0.0284 0.0011 -0.5727 0.0024 -0.0107 -1.0243 -0.4718 0.0009 -0.0109 0.2732 14 FE 2pz -0.0459 -0.0006 0.3888 -0.0013 0.0081 0.8439 0.4595 -0.0002 0.0125 -0.3153 15 FE 2pz 0.4764 -0.0029 0.8379 -0.0073 0.0321 3.3469 1.9074 0.0007 0.0308 -1.3424 16 FE 2pz -0.6451 -0.0031 0.9647 -0.0056 0.0193 1.6835 0.7041 0.0003 0.0300 -1.1384 17 FE 3d0 -0.1770 0.0015 -0.5300 -0.0058 0.0051 0.5971 -0.2693 -0.0067 -0.0008 0.0259 18 FE 3d0 0.1403 -0.0028 0.9968 0.0146 -0.0145 -1.6602 0.6132 0.0168 0.0025 -0.0679 19 FE 3d0 -0.6081 -0.0029 0.4925 0.0002 -0.0045 -0.6220 -0.7479 -0.0019 0.0069 -0.2630 20 FE 3d1+ -0.0009 -0.0113 0.0030 -0.4330 -0.6905 0.0045 0.0000 0.0241 -0.1437 -0.0045 21 FE 3d1+ 0.0017 0.0531 -0.0047 0.9846 1.4449 -0.0113 0.0015 -0.3640 0.2550 0.0080 22 FE 3d1+ 0.0027 -0.3975 -0.0027 -0.5908 0.1640 -0.0052 0.0033 -0.0669 0.2743 0.0059 23 FE 3d2+ 0.0011 -0.1465 0.0016 0.5732 -0.4104 0.0053 -0.0026 -0.3591 0.1237 0.0025 24 FE 3d2+ -0.0010 0.0994 -0.0036 -1.1506 0.6392 -0.0078 0.0037 0.9527 -0.2218 -0.0038 25 FE 3d2+ -0.0001 0.2177 -0.0013 0.0542 0.0783 0.0036 -0.0005 0.1442 -0.0698 -0.0031 26 FE 4f0 -0.0061 -0.0003 0.0125 0.0020 -0.0007 -0.0624 0.0493 0.0013 0.0014 -0.0200 27 FE 4f1+ -0.0002 -0.0127 0.0002 -0.0056 0.0167 -0.0001 0.0001 0.0018 0.0306 -0.0010 28 FE 4f2+ -0.0002 -0.0016 0.0015 0.0078 -0.0021 0.0052 0.0008 0.0156 -0.0119 -0.0025 29 FE 4f3+ -0.0035 0.0009 -0.0010 0.0018 -0.0011 -0.0103 0.0451 0.0066 -0.0039 -0.0097 30 O1 2pz 0.4387 -0.6855 0.1218 0.1724 0.0659 0.1184 -0.3067 0.2803 -0.0234 -0.0021 31 O1 2pz -0.1386 0.3850 -0.1257 -0.0388 0.0786 -0.0975 0.6051 -0.6764 0.1789 0.0429 32 O1 2pz -0.5399 0.1279 0.3991 -0.1132 0.1846 0.2602 0.3017 -0.7855 0.2563 -0.6301 33 O23 2pz 0.8750 0.6879 0.2525 -0.1820 -0.0580 0.2285 -0.6038 -0.2882 0.0240 -0.0029 34 O23 2pz -0.2791 -0.3873 -0.2593 0.0540 -0.0887 -0.1757 1.1942 0.6912 -0.1837 0.0719 35 O23 2pz -1.0767 -0.1317 0.7928 0.1160 -0.1774 0.5475 0.5817 0.7895 -0.2074 -1.2770 36 N1 1s 0.0866 -0.0313 -0.1321 -0.0264 0.0238 -0.0815 0.0193 -0.0876 -0.1918 -0.2844 37 N1 2px -0.1894 0.1110 0.2313 0.0889 0.0495 0.1441 -0.0667 0.1555 0.3227 0.4270 38 N1 2px -0.2385 0.0119 0.2999 0.3929 0.1310 0.1348 -0.0780 -0.2535 -0.5352 -0.9981 39 N1 2py -0.3275 0.0976 0.4013 0.1833 -0.1028 0.2510 -0.1163 0.2089 0.5340 0.7386 40 N1 2py -0.4126 0.1701 0.5190 0.3950 0.2461 0.2336 -0.1345 -0.3362 -0.8436 -1.7266 41 N1 2pz -0.2362 0.0888 0.4248 0.1318 -0.0017 0.1247 -0.0635 0.2074 0.4331 0.6390 42 N1 2pz -0.3265 0.1650 0.2566 0.4784 0.1493 0.1628 0.0876 -0.2435 -0.7619 -1.4256 43 N2 1s 0.0432 0.0321 -0.0663 0.0273 -0.0258 -0.0397 0.0083 0.0892 0.2027 -0.1338 44 N2 2px 0.1888 0.1431 -0.2325 0.2069 -0.0720 -0.1406 0.0619 0.2648 0.6564 -0.3998 45 N2 2px 0.2375 0.1569 -0.2986 0.5418 0.2706 -0.1354 0.0776 -0.4225 -1.0768 0.9525 46 N2 2pz -0.1180 -0.0916 0.2134 -0.1331 0.0063 0.0597 -0.0281 -0.2105 -0.4578 0.3006 47 N2 2pz -0.1619 -0.1658 0.1267 -0.4791 -0.1451 0.0802 0.0458 0.2486 0.8173 -0.6792 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0020 0.0019 0.0019 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.1799 0.0022 0.3993 -0.0153 0.0876 -0.0023 0.7074 0.0041 -0.0428 0.0009 2 FE 1s 0.7442 0.0097 1.7377 -0.0687 0.4022 -0.0102 3.5401 0.0199 -0.2113 0.0045 3 FE 1s -0.5642 -0.0101 -1.5983 0.0721 -0.4486 0.0097 -4.4412 -0.0114 0.1137 -0.0039 4 FE 1s -0.6994 0.0085 0.4137 -0.0508 0.4484 -0.0016 7.6029 0.1135 -1.3409 0.0180 5 FE 1s -4.8489 -0.0180 -5.7906 0.0144 0.3076 0.0313 9.7650 -0.1536 2.3387 -0.0449 6 FE 1s -0.4228 0.0006 -0.3540 0.0044 0.0199 0.0021 1.1028 0.0694 -0.8351 0.0088 7 FE 2px -0.0005 -0.0094 -0.0005 -0.0245 -0.0025 -0.0878 -0.0001 -0.0100 -0.0009 -0.0028 8 FE 2px -0.0056 -0.1117 -0.0056 -0.2832 -0.0290 -1.1403 -0.0015 -0.1225 -0.0145 -0.1242 9 FE 2px 0.0073 0.1639 0.0088 0.4168 0.0399 1.6587 0.0021 0.3255 0.0346 0.2281 10 FE 2px -0.0102 -0.4277 -0.0262 -0.9925 -0.0759 -3.4739 -0.0022 -2.8343 -0.2606 -0.9141 11 FE 2px -0.0010 -0.0429 -0.0007 -0.0422 0.0022 -0.4868 -0.0032 0.0743 -0.0027 -0.3589 12 FE 2pz 0.0652 0.0001 0.0758 -0.0013 -0.0024 -0.0003 -0.0338 0.0000 -0.0002 0.0000 13 FE 2pz 0.7314 0.0017 0.9263 -0.0173 -0.0173 -0.0040 -0.5684 -0.0069 0.0739 -0.0001 14 FE 2pz -1.0270 -0.0026 -1.3071 0.0190 0.0490 0.0061 1.0889 0.0068 -0.0700 -0.0004 15 FE 2pz 2.8913 0.0019 3.2051 0.0180 -0.4802 -0.0154 -7.1016 0.0359 -0.3805 0.0103 16 FE 2pz 1.3212 0.0018 1.3937 -0.0046 -0.1079 -0.0082 -3.0289 -0.0452 0.4685 0.0004 17 FE 3d0 0.0327 0.0011 0.1407 0.0035 -0.0279 -0.0002 -0.1912 0.0156 -0.1907 0.0018 18 FE 3d0 -0.2358 -0.0034 -0.5739 -0.0134 0.1234 0.0017 1.0373 -0.0649 0.7970 -0.0081 19 FE 3d0 -0.6320 0.0045 -0.2306 0.0073 0.0623 0.0030 1.3931 0.2426 -3.0243 0.0281 20 FE 3d1+ -0.0014 0.0095 -0.0015 -0.0418 -0.0022 -0.1666 -0.0005 -0.0268 0.0004 0.1842 21 FE 3d1+ 0.0038 -0.0044 0.0055 0.1694 0.0091 0.6683 0.0012 0.2070 0.0065 -0.7201 22 FE 3d1+ -0.0021 0.3132 0.0061 0.3116 0.0451 0.2416 -0.0054 2.5682 0.2686 3.4739 23 FE 3d2+ 0.0012 0.0153 0.0005 0.0247 0.0003 0.1430 0.0000 -0.0205 0.0006 0.1756 24 FE 3d2+ -0.0034 -0.0556 -0.0021 -0.0927 -0.0026 -0.5135 0.0000 -0.0136 -0.0096 -0.6680 25 FE 3d2+ 0.0007 -0.0269 -0.0032 -0.1191 -0.0065 -0.1256 -0.0025 -0.8726 -0.0370 2.6569 26 FE 4f0 -1.1564 0.0117 0.7807 -0.0143 0.1083 0.0016 -0.1772 -0.0097 0.0699 -0.0001 27 FE 4f1+ 0.0070 1.3918 -0.0123 -0.2180 -0.0197 -0.0419 -0.0007 -0.0835 -0.0083 -0.0544 28 FE 4f2+ -0.0086 -0.1920 -0.0112 -1.3439 -0.1611 0.3138 0.0002 0.1646 0.0111 -0.0093 29 FE 4f3+ -0.0633 0.0069 0.1158 0.1615 -1.3886 -0.0154 0.1154 -0.0069 0.0995 0.0002 30 O1 2pz 0.0311 -0.0369 0.0733 -0.0545 0.0010 -0.1193 0.0118 -0.3365 0.1697 0.0351 31 O1 2pz -0.0076 0.1186 -0.1034 0.2435 -0.0309 0.6280 -0.3936 1.1434 -0.4593 -0.0340 32 O1 2pz 0.2496 -0.0039 0.3098 0.0814 0.0380 0.9431 -0.6997 -0.4627 -0.4924 -0.8621 33 O23 2pz 0.0619 0.0384 0.1509 0.0494 0.0143 0.1171 0.0215 0.2844 0.4145 -0.0424 34 O23 2pz -0.0195 -0.1226 -0.2258 -0.2205 -0.1174 -0.6244 -0.7829 -0.9983 -1.1860 0.0537 35 O23 2pz 0.4916 0.0113 0.6084 -0.0948 0.0919 -0.9474 -1.4159 0.5452 -0.8468 0.8732 36 N1 1s -0.0240 -0.0004 -0.0293 0.0007 0.0088 0.0272 0.0618 -0.0031 -0.0020 0.0064 37 N1 2px 0.0469 -0.0146 0.0831 -0.0376 -0.0015 -0.1402 -0.0026 -0.6356 0.2225 0.4337 38 N1 2px 0.2338 -0.0312 0.3920 -0.0297 0.0027 0.0578 0.0014 -0.6467 -0.5419 -1.0157 39 N1 2py 0.0808 -0.0048 0.1458 -0.0053 0.0029 -0.0959 -0.0056 0.3049 0.4939 -0.4983 40 N1 2py 0.3987 -0.0009 0.6815 -0.0607 0.0219 -0.1771 -0.0029 -0.1438 -0.8134 0.7840 41 N1 2pz 0.1023 0.0001 0.1589 -0.0057 -0.0093 -0.0931 -0.1247 0.3813 -0.4551 0.3646 42 N1 2pz 0.4063 -0.0348 0.4262 -0.1216 0.0309 -0.2692 -0.0537 -0.4037 0.3109 -0.4929 43 N2 1s -0.0127 0.0009 -0.0139 -0.0001 0.0050 -0.0267 0.0305 0.0037 -0.0010 -0.0069 44 N2 2px -0.0468 -0.0129 -0.0833 -0.0176 -0.0022 -0.1500 0.0025 0.0117 -0.2740 -0.2031 45 N2 2px -0.2331 -0.0177 -0.3971 -0.0571 -0.0165 -0.1222 0.0020 -0.5638 0.4251 0.1575 46 N2 2pz 0.0511 0.0009 0.0787 0.0034 -0.0058 0.0906 -0.0613 -0.3229 -0.2760 -0.3522 47 N2 2pz 0.2054 0.0352 0.2181 0.1088 0.0322 0.2671 -0.0287 0.3567 0.2144 0.4907 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0003 -0.0013 -0.0828 0.0008 0.1337 0.0039 0.0000 -0.0146 0.0002 -0.0078 2 FE 1s -0.0021 -0.0084 -0.5365 0.0053 0.9777 0.0597 0.0014 0.2509 -0.0010 0.0496 3 FE 1s 0.0029 0.0162 0.9887 -0.0105 -1.4826 0.0499 -0.0027 -0.4851 0.0021 -0.1195 4 FE 1s -0.0096 -0.0303 -1.6984 0.0176 4.2960 -1.6832 0.0077 1.5140 0.0007 -1.0269 5 FE 1s 0.0931 0.1041 5.7338 -0.0612 -36.7036 -3.7414 -0.0647 -12.4642 0.0255 3.6103 6 FE 1s -0.0018 -0.0048 -0.1657 0.0014 -1.4820 -1.6922 -0.0016 -0.5689 0.0032 0.5186 7 FE 2px -0.0118 -0.0017 0.0003 0.0163 -0.0001 0.0002 -0.0206 0.0000 0.0524 -0.0004 8 FE 2px 0.3589 -0.0683 -0.0019 -0.2086 0.0003 0.0000 0.0261 0.0000 0.0057 -0.0002 9 FE 2px -0.6754 0.1802 0.0035 0.4816 -0.0004 0.0002 -0.0989 0.0002 0.0532 0.0001 10 FE 2px 3.0550 -1.1734 -0.0156 -2.8434 0.0006 -0.0002 0.9813 -0.0022 -0.3072 -0.0019 11 FE 2px 1.7549 0.2545 -0.0263 -0.9502 0.0038 -0.0072 -0.6153 0.0032 -0.6993 -0.0028 12 FE 2pz 0.0000 -0.0001 -0.0062 0.0001 -0.0391 -0.0606 0.0000 -0.0207 -0.0002 0.0998 13 FE 2pz 0.0000 0.0026 0.1302 -0.0018 0.1785 0.1815 0.0000 -0.0209 0.0001 0.0211 14 FE 2pz 0.0000 -0.0068 -0.3487 0.0047 -0.3679 -0.4898 0.0000 0.0374 -0.0004 0.0776 15 FE 2pz 0.0044 0.0651 3.1847 -0.0429 1.1667 5.7259 -0.0011 -0.3542 -0.0058 0.4826 16 FE 2pz -0.0141 -0.0063 -0.5285 0.0039 8.1933 3.2586 0.0139 2.5069 -0.0066 -1.2645 17 FE 3d0 -0.0009 0.0001 0.0211 -0.0003 0.0526 -0.0906 -0.0001 -0.0163 0.0002 -0.0097 18 FE 3d0 0.0038 -0.0036 -0.2690 0.0034 -0.3294 0.3837 0.0002 0.0640 -0.0012 0.1228 19 FE 3d0 -0.0249 -0.0290 -0.8777 0.0145 5.2101 -7.2202 0.0062 1.5978 0.0197 -3.8482 20 FE 3d1+ -0.0986 0.0280 -0.0002 -0.0487 -0.0002 -0.0002 -0.0259 0.0000 -0.0094 0.0000 21 FE 3d1+ 0.4743 -0.1091 0.0024 0.3572 0.0012 0.0015 0.1223 0.0000 0.1302 0.0005 22 FE 3d1+ -1.8846 3.5084 -0.0653 -0.4603 -0.0019 -0.0151 -1.0278 -0.0014 -1.8675 -0.0109 23 FE 3d2+ 0.1061 0.0833 -0.0025 -0.0707 0.0001 -0.0004 0.0202 0.0000 0.0014 -0.0001 24 FE 3d2+ -0.4701 -0.4566 0.0134 0.3398 -0.0006 0.0020 -0.1044 0.0002 0.0298 0.0008 25 FE 3d2+ 1.0906 2.2720 -0.0835 -3.6400 -0.0012 -0.0160 0.5349 -0.0050 -2.5318 -0.0149 26 FE 4f0 0.0005 -0.0010 -0.0235 0.0001 -0.0005 0.0409 0.0010 -0.0047 0.0011 0.0060 27 FE 4f1+ 0.0150 -0.0312 0.0011 -0.0281 -0.0005 0.0003 0.0182 -0.0006 -0.0188 -0.0004 28 FE 4f2+ 0.0180 0.0591 -0.0012 0.0606 0.0000 -0.0015 -0.0177 0.0005 -0.0124 0.0007 29 FE 4f3+ -0.0014 -0.0005 -0.0643 0.0002 -0.0013 -0.0264 -0.0004 0.0011 -0.0010 -0.0140 30 O1 2pz -0.2019 -0.1606 -0.1944 -0.1610 0.0778 -0.0459 0.0211 0.0207 -0.0354 0.0234 31 O1 2pz 0.4715 0.6232 0.7453 0.7080 -0.3269 0.1706 -0.1295 -0.1407 0.1996 -0.1938 32 O1 2pz -2.3356 -1.9095 -1.6148 1.2576 4.3924 -2.2937 -0.1157 1.5371 0.6769 -0.7393 33 O23 2pz 0.2009 0.1491 -0.3960 0.1688 0.1573 -0.0923 -0.0206 0.0418 0.0350 0.0472 34 O23 2pz -0.4680 -0.5810 1.5138 -0.7372 -0.6590 0.3435 0.1268 -0.2835 -0.1957 -0.3890 35 O23 2pz 2.2856 1.8038 -3.4072 -1.1917 8.7933 -4.6168 0.1381 3.0723 -0.6739 -1.4973 36 N1 1s -0.0737 0.0351 0.0115 0.0699 -0.3794 -0.2275 1.1621 1.5907 0.0986 0.0971 37 N1 2px 0.1834 0.4356 0.3622 1.1441 0.0103 -0.0883 -0.0678 0.1048 -0.8533 0.2478 38 N1 2px 0.8092 -0.7075 0.1835 1.5755 1.1350 -0.5501 0.3597 0.1837 2.6743 -0.8962 39 N1 2py -0.3267 0.3419 0.6006 -0.6194 0.0181 -0.1508 0.1000 0.1854 0.7233 0.4361 40 N1 2py -0.1975 0.9637 0.2346 -1.5441 1.9606 -0.9749 0.1009 0.3081 -2.1306 -1.5800 41 N1 2pz 0.1163 -0.5994 -0.7544 0.0315 -0.4631 0.4213 0.2360 0.1842 -0.3379 -0.8351 42 N1 2pz 0.2451 -1.1775 -1.1659 0.2295 0.1893 1.4177 -0.0520 0.0633 1.0000 2.9888 43 N2 1s 0.0740 -0.0353 0.0050 -0.0690 -0.1886 -0.1136 -1.1546 0.8007 -0.1029 0.0485 44 N2 2px -0.1979 0.4949 -0.3625 0.0472 -0.0107 0.0862 0.0511 -0.1064 0.2032 -0.2481 45 N2 2px 0.2424 0.4761 -0.1684 -0.5448 -1.1332 0.5591 0.2656 -0.1816 -0.5193 0.9007 46 N2 2pz -0.1231 0.5800 -0.3917 -0.0192 -0.2316 0.2108 -0.2363 0.0939 0.3433 -0.4141 47 N2 2pz -0.2482 1.1500 -0.6190 -0.2115 0.0943 0.7024 0.0550 0.0294 -1.0233 1.4837 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0001 -0.0349 -0.0006 0.0000 2.4319 -0.1771 0.1003 2 FE 1s -0.0002 -0.0763 -0.0007 -0.0006 2.5211 -0.2024 0.1353 3 FE 1s 0.0004 0.1202 0.0006 0.0013 -1.6140 0.1651 -0.1299 4 FE 1s -0.0028 -0.3639 -0.0016 -0.0024 1.5938 0.5317 0.8877 5 FE 1s 0.0214 -3.2870 -0.0250 -0.0226 -2.9773 -14.4694 -15.2253 6 FE 1s 0.0055 -0.3139 -0.0020 -0.0090 0.2871 -1.0599 -10.0325 7 FE 2px 0.1914 -0.0107 1.7472 0.1739 0.0002 -0.0004 0.0000 8 FE 2px 0.0564 -0.0074 1.2102 0.1284 0.0001 -0.0004 0.0000 9 FE 2px 0.1130 0.0045 -0.7417 -0.0959 -0.0001 0.0003 0.0000 10 FE 2px -0.9497 -0.0058 0.9012 0.4010 0.0002 -0.0011 -0.0004 11 FE 2px -0.3918 -0.0082 -0.2888 5.9256 -0.0005 -0.0080 -0.0043 12 FE 2pz 0.0003 1.7612 0.0105 0.0030 0.0154 0.0436 0.0097 13 FE 2pz 0.0001 1.2146 0.0073 0.0022 -0.0037 0.0361 0.0088 14 FE 2pz 0.0002 -0.7450 -0.0044 -0.0017 0.0481 -0.0397 -0.0136 15 FE 2pz -0.0016 1.3728 0.0079 0.0077 -0.7462 0.1507 0.2094 16 FE 2pz -0.0083 0.9469 0.0070 0.0163 0.6385 7.3021 8.4090 17 FE 3d0 0.0001 0.0073 0.0000 0.0000 -0.0187 -0.0016 -0.0039 18 FE 3d0 -0.0003 -0.0812 -0.0005 -0.0002 0.1099 0.0039 0.0161 19 FE 3d0 -0.0033 -0.2030 -0.0010 -0.0064 0.5590 0.0104 0.3923 20 FE 3d1+ -0.0030 0.0000 0.0037 -0.0010 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0258 0.0001 -0.0245 -0.0062 0.0000 0.0001 -0.0001 22 FE 3d1+ 1.5191 0.0036 -0.3214 -1.2573 0.0001 0.0022 0.0014 23 FE 3d2+ 0.0120 0.0000 0.0017 -0.0087 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0933 0.0000 -0.0063 0.0403 0.0000 0.0000 -0.0001 25 FE 3d2+ 0.3516 -0.0028 0.1695 1.0734 0.0000 -0.0021 -0.0006 26 FE 4f0 0.0004 0.0099 0.0000 0.0000 -0.0052 0.0015 -0.0006 27 FE 4f1+ 0.0055 0.0000 0.0038 -0.0040 0.0000 0.0002 0.0001 28 FE 4f2+ 0.0062 0.0000 -0.0061 0.0122 0.0000 0.0000 0.0000 29 FE 4f3+ -0.0004 -0.0029 0.0002 0.0002 0.0037 0.0036 0.0022 30 O1 2pz -0.0422 0.0051 0.0051 -0.0046 0.0071 -0.0083 0.0010 31 O1 2pz 0.3049 0.0253 -0.1052 0.0327 -0.0902 0.0642 -0.0049 32 O1 2pz -0.9137 0.1360 -0.0188 -1.4673 0.3262 0.1673 0.5689 33 O23 2pz 0.0423 0.0102 -0.0049 0.0041 0.0143 -0.0164 0.0019 34 O23 2pz -0.3053 0.0493 0.1053 -0.0303 -0.1804 0.1277 -0.0098 35 O23 2pz 0.9099 0.2637 0.0230 1.4583 0.6519 0.3290 1.1358 36 N1 1s -0.1742 -0.0480 -0.0022 0.2957 0.0624 0.2742 0.0334 37 N1 2px -0.7352 -0.0019 0.0791 0.1186 0.0062 0.0344 -0.0248 38 N1 2px 1.4805 0.1056 -0.2106 -0.6773 0.0781 -0.1734 0.1482 39 N1 2py -0.0438 -0.0022 -0.0038 0.0532 0.0105 0.0594 -0.0418 40 N1 2py 0.1976 0.1789 0.1338 -0.3837 0.1360 -0.3020 0.2547 41 N1 2pz 0.4658 0.0579 -0.0363 0.0816 0.0069 0.1454 0.0466 42 N1 2pz -1.2445 -0.0606 0.2205 -0.5534 0.0518 -1.0262 -0.4757 43 N2 1s 0.1741 -0.0233 0.0021 -0.2960 0.0313 0.1383 0.0169 44 N2 2px -0.4074 0.0008 0.0362 0.1053 -0.0061 -0.0345 0.0242 45 N2 2px 0.9159 -0.1022 0.0089 -0.6694 -0.0784 0.1752 -0.1464 46 N2 2pz -0.4687 0.0288 0.0366 -0.0810 0.0035 0.0731 0.0232 47 N2 2pz 1.2508 -0.0298 -0.2203 0.5510 0.0257 -0.5145 -0.2379 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9897 1.9850 1.9714 1.0163 0.9957 0.0172 0.0072 0.0067 0.0047 0.0034 1 FE 2py 0.1308 -0.0866 0.0291 -0.0010 -0.0022 0.0455 -0.0487 -0.0310 -0.1111 -0.0513 2 FE 2py 0.8635 -0.5808 0.2006 -0.0076 -0.0161 0.3772 -0.4429 -0.2894 -1.0824 -0.5300 3 FE 2py 0.4458 -0.3211 0.0770 0.0083 0.0062 -0.1218 0.3419 0.2165 1.0352 0.5942 4 FE 2py 0.0259 0.0062 -0.2136 0.0475 0.0730 -1.0033 1.2652 0.4886 1.3144 1.2108 5 FE 2py 0.1970 0.3851 0.0743 -0.0609 -0.0774 0.0188 -0.1059 0.2775 0.6375 -0.3210 6 FE 3d2- 0.0094 0.0382 0.1122 -0.3921 1.2103 -0.1411 -0.5675 -0.4087 0.3560 0.1226 7 FE 3d2- 0.0241 0.0602 0.0771 -0.1167 0.3041 0.0955 1.1513 0.6501 -0.9559 -0.2201 8 FE 3d2- -0.0244 -0.0411 0.0484 0.0023 -0.0292 0.2153 -0.0595 0.0617 -0.1352 -0.0667 9 FE 3d1- 0.0252 0.0667 0.1110 1.2101 0.4080 0.0101 -0.4276 0.6859 0.0318 0.1424 10 FE 3d1- 0.0431 0.0927 0.0807 0.3198 0.0912 -0.0540 0.9809 -1.4514 -0.3788 -0.2526 11 FE 3d1- 0.1828 0.3656 0.1583 -0.1288 -0.1444 0.3997 -0.5838 -0.1489 -0.0765 -0.2720 12 FE 4f3- -0.0003 0.0009 0.0001 -0.0002 -0.0002 0.0013 -0.0020 -0.0007 -0.0054 -0.0053 13 FE 4f2- 0.0013 0.0008 -0.0026 0.0001 0.0010 -0.0021 -0.0081 -0.0036 -0.0153 -0.0118 14 FE 4f1- -0.0020 0.0011 0.0007 0.0002 -0.0002 0.0134 -0.0091 -0.0151 -0.0061 -0.0344 15 O23 2pz -0.1361 -0.0757 0.7909 -0.0656 -0.1697 -1.1905 -0.3070 0.1097 -0.4873 -0.0400 16 O23 2pz -0.1416 -0.1175 0.6378 -0.0600 -0.1574 0.6716 0.0820 0.1409 1.1813 0.3097 17 O23 2pz 0.1386 0.2968 0.1665 -0.0813 -0.0911 0.2229 0.2088 0.3133 1.3561 0.4063 18 N1 1s 0.0903 0.1710 0.0424 -0.0218 -0.0276 0.0550 -0.0468 -0.0418 -0.1530 0.3455 19 N1 2px -0.2236 -0.4314 -0.0963 0.0562 0.0830 -0.0997 0.1863 0.1022 0.2115 -0.5539 20 N1 2px -0.2025 -0.3943 -0.1151 0.0782 0.1025 -0.1721 0.3966 -0.2343 -0.3420 0.8910 21 N1 2py -0.3795 -0.7356 -0.1793 0.1085 0.1383 -0.2266 0.3057 0.0711 0.3994 -0.9730 22 N1 2py -0.4757 -0.9160 -0.2060 0.1797 0.2330 -0.2139 0.8498 -0.3999 -0.6471 1.5906 23 N1 2pz -0.3172 -0.6123 -0.1391 0.0930 0.1089 -0.1567 0.2319 0.0043 0.3588 -0.7802 24 N1 2pz -0.3772 -0.7335 -0.1964 0.1537 0.1934 -0.2886 0.8259 -0.2527 -0.4259 1.3868 25 N2 2py 0.0039 0.0057 -0.0062 0.0056 -0.0027 -0.0269 -0.0085 -0.0528 0.0163 -0.0071 26 N2 2py -0.0627 -0.1167 -0.0033 0.0222 0.0278 0.0430 0.0809 0.0031 -0.0295 0.0236 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py 0.0085 -0.0246 -0.0010 0.0877 0.0101 0.0027 -0.0001 0.0120 -0.0021 0.0162 2 FE 2py 0.1016 -0.2858 -0.0106 1.1406 0.1287 0.1209 0.0037 -0.3605 -0.0631 -0.2070 3 FE 2py -0.1456 0.4204 0.0137 -1.6592 -0.3367 -0.2200 -0.0058 0.6793 0.1695 0.4797 4 FE 2py 0.3529 -1.0007 -0.0174 3.4718 2.8809 0.8495 0.0133 -3.0763 -1.1213 -2.8419 5 FE 2py 0.0373 -0.0456 0.0182 0.4889 -0.0619 0.3443 0.0202 -1.7589 0.2860 -0.9256 6 FE 3d2- 0.0118 -0.0262 0.0010 0.1432 -0.0176 0.1738 0.0009 0.1051 -0.0825 0.0667 7 FE 3d2- -0.0441 0.0968 -0.0015 -0.5161 -0.0230 -0.6669 -0.0021 -0.4684 0.4566 -0.3221 8 FE 3d2- -0.0231 0.1157 -0.0062 -0.1241 -0.8421 2.7164 0.0235 1.1059 -2.3042 3.5747 9 FE 3d1- -0.0108 -0.0402 0.0007 0.1661 0.0212 -0.1821 -0.0032 0.0976 0.0267 -0.0477 10 FE 3d1- 0.0136 0.1662 -0.0014 -0.6683 -0.1871 0.7201 0.0142 -0.4717 -0.1055 0.3550 11 FE 3d1- -0.2925 0.3174 0.0467 -0.2417 -2.6391 -3.4566 -0.0333 1.8845 3.4872 -0.3965 12 FE 4f3- 0.0232 -0.1514 1.4038 -0.0350 0.0023 0.0013 0.0529 0.0023 -0.0035 0.0007 13 FE 4f2- -0.1560 1.3505 0.1555 0.3106 0.1609 -0.0117 -0.0021 0.0176 -0.0593 -0.0610 14 FE 4f1- -1.3978 -0.1802 0.0040 0.0299 0.0820 0.0515 0.0006 -0.0159 -0.0307 -0.0294 15 O23 2pz -0.0559 0.0918 0.0060 -0.2060 -0.5490 0.0741 0.0083 -0.3477 0.2717 0.2912 16 O23 2pz 0.1758 -0.4100 -0.0206 1.0876 1.8911 -0.1024 -0.0239 0.8072 -1.0490 -1.2701 17 O23 2pz -0.0324 -0.1512 0.0552 1.6319 -0.8392 -1.5370 0.0275 -4.0281 3.2908 -2.0353 18 N1 1s 0.0012 0.0011 -0.0013 -0.0476 0.0065 -0.0100 -0.0008 0.1264 0.0580 0.1190 19 N1 2px 0.0052 -0.0033 0.0078 0.0948 -0.3426 0.5021 -0.9748 0.3138 0.3497 -0.6156 20 N1 2px -0.0021 -0.0617 0.0727 0.1722 0.1957 -0.7825 -0.9661 0.1765 0.9748 -1.5200 21 N1 2py 0.0182 -0.0389 -0.0027 0.2498 0.2291 0.1147 0.5658 0.2157 0.8019 0.4530 22 N1 2py 0.0223 -0.0837 -0.0386 0.1422 0.9478 0.0944 0.5527 -0.5828 0.4005 -0.1948 23 N1 2pz 0.0002 -0.0084 0.0032 0.1596 -0.6105 -0.5965 -0.0034 -0.2165 -1.0187 0.0304 24 N1 2pz 0.0478 -0.1986 -0.0167 0.4617 0.6594 0.8580 0.0057 -0.4313 -2.0067 0.3398 25 N2 2py 0.0046 -0.0177 0.0029 0.0418 0.3997 -0.3575 -0.5725 -0.1804 0.1018 0.7549 26 N2 2py 0.0141 -0.0023 0.0324 -0.0825 0.2926 0.7464 -0.5428 -0.4560 -0.6415 1.2236 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0001 -0.0202 0.0520 -0.1917 1.7487 0.1593 2 FE 2py 0.0004 0.0258 0.0060 -0.0569 1.2113 0.1187 3 FE 2py -0.0011 -0.0980 0.0519 -0.1123 -0.7425 -0.0907 4 FE 2py 0.0070 0.9750 -0.2968 0.9468 0.9035 0.4006 5 FE 2py 0.0047 -0.6033 -0.6885 0.3921 -0.2399 5.9318 6 FE 3d2- -0.0002 -0.0198 -0.0005 0.0120 -0.0016 0.0082 7 FE 3d2- 0.0011 0.1031 -0.0331 -0.0931 0.0059 -0.0390 8 FE 3d2- -0.0110 -0.5420 2.5365 0.3488 -0.1776 -1.0765 9 FE 3d1- 0.0001 -0.0251 -0.0102 0.0031 0.0038 -0.0018 10 FE 3d1- -0.0010 0.1193 0.1329 -0.0260 -0.0249 -0.0038 11 FE 3d1- 0.0051 -1.0173 -1.8872 -1.5138 -0.3309 -1.2592 12 FE 4f3- -0.0439 0.0004 0.0009 0.0016 0.0001 -0.0017 13 FE 4f2- 0.0006 0.0171 0.0126 0.0071 0.0061 -0.0121 14 FE 4f1- -0.0002 0.0177 -0.0185 -0.0040 0.0038 -0.0040 15 O23 2pz -0.0002 -0.0365 0.0602 -0.0729 -0.0086 0.0071 16 O23 2pz 0.0016 0.2236 -0.3393 0.5270 0.1815 -0.0544 17 O23 2pz 0.0116 0.2184 -1.1747 -1.5777 0.0559 2.5359 18 N1 1s -0.0043 2.0052 0.1812 0.3012 0.0006 0.5075 19 N1 2px -1.0961 0.0961 0.7248 0.0431 -0.0033 0.0514 20 N1 2px 1.5284 0.1066 -2.1397 -0.1964 0.1292 -0.3793 21 N1 2py 0.6316 0.0482 -0.0137 0.7884 0.0764 0.1783 22 N1 2py -0.8783 0.4675 0.1998 -1.7151 -0.0679 -1.1169 23 N1 2pz 0.0007 0.4108 -0.5910 -0.8092 -0.0624 0.1411 24 N1 2pz -0.0040 -0.1024 1.7652 2.1592 0.3739 -0.9572 25 N2 2py -0.6341 -0.0621 -0.6356 0.3553 0.0409 0.0446 26 N2 2py 0.8766 0.1463 1.9544 -0.6847 -0.1455 -0.2300 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4870 0.4855 0.9693 1.8264 3.6499 0.1252 0.0625 2px 4.2672 0.0000 0.0000 1.5208 3.6387 1.1502 2.3988 2pz 4.7667 0.0000 0.0000 1.6464 3.3143 2.4447 1.2201 3d0 2.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2711 0.0000 0.0000 1.9171 3.2413 3.5850 -0.0340 3d2- 2.1480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8377 0.4855 0.9693 6.9107 13.8442 7.3051 3.6474 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00369176 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00255792 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.47200295 0.00000000 0.00000000 -214.58423780 0.00000000 -453.16235973 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.42587395 0.00000000 0.00000000 -30.54646621 0.00000000 3.63543863 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.40129582 0.00000000 0.00000000 119.23294354 0.00000000 -238.63423936 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.97036016 0.00000000 0.00000000 -17.15124856 0.00000000 34.12160871 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00025511 0.00024907 -0.00046612 0.00024269 -0.00022946 VJTIP -0.00000148 0.00000182 -0.00000192 0.00000151 -0.00000006 VJTIM -0.00140203 0.00144687 -0.00139237 0.00143000 0.00008248 ATVX 0.00004647 -0.00019785 0.00014907 -0.00019559 -0.00019791 AIVX -0.00017865 0.00013991 -0.00009512 0.00012422 -0.00000965 VJAIP 0.00001177 -0.00000680 0.00000837 0.00000482 0.00001817 VJAIM -0.00001654 -0.00000558 0.00000317 0.00000389 -0.00001505 BVATP -0.00010784 0.00012198 -0.00010479 0.00012099 0.00003034 BVATM 0.00026202 -0.00025733 0.00026058 -0.00026030 0.00000498 BJATP 0.00000404 0.00000600 -0.00000322 -0.00000521 0.00000162 BJATM 0.00002636 0.00000643 -0.00000008 -0.00000592 0.00002680 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00161098 0.00150453 -0.00164242 0.00146111 -0.00028776 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00011299 0.00009648 -0.00002977 0.00000291 -0.00004337 VJTIP 0.00000481 -0.00000273 -0.00000286 0.00000230 0.00000152 VJTIM -0.00100415 0.00103962 -0.00108249 0.00108173 0.00003472 ATVX 0.00005838 -0.00016257 0.00013554 -0.00015858 -0.00012723 AIVX -0.00014363 0.00013540 -0.00011148 0.00012481 0.00000511 VJAIP 0.00001848 -0.00000710 0.00000081 0.00000573 0.00001791 VJAIM -0.00001720 -0.00000569 -0.00000440 0.00000453 -0.00002276 BVATP -0.00008674 0.00009392 -0.00008543 0.00009259 0.00001434 BVATM 0.00019278 -0.00018977 0.00019820 -0.00019507 0.00000613 BJATP -0.00000164 0.00000671 0.00000247 -0.00000625 0.00000129 BJATM 0.00000364 0.00000775 0.00000338 -0.00000727 0.00000750 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00108826 0.00101202 -0.00097603 0.00094743 -0.00010483 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6820 -3.1232 -3.1101 -1.5543 -1.5369 -0.9704 -0.9118 -0.8252 -0.7963 -0.7477 1 FE 1s 0.6130 -0.0011 0.0001 -0.0380 0.0114 -0.0811 -0.0070 -0.0534 -0.0018 0.0003 2 FE 1s 1.0869 -0.0027 0.0002 -0.0791 0.0239 -0.1744 -0.0150 -0.0966 -0.0033 0.0006 3 FE 1s 0.7211 0.0004 -0.0002 -0.0637 0.0192 -0.1416 -0.0131 -0.1656 -0.0058 0.0014 4 FE 1s 0.0238 0.0031 -0.0005 0.1656 -0.0508 0.2417 0.0215 0.0394 0.0014 -0.0014 5 FE 1s -0.0081 -0.0026 0.0003 -0.0131 0.0042 -0.0566 -0.0049 0.0251 0.0009 0.0004 6 FE 1s 0.0007 -0.0001 0.0000 -0.0038 0.0011 0.0118 0.0014 0.0473 0.0017 -0.0005 7 FE 2px 0.0000 0.0322 0.1546 -0.0027 -0.0087 -0.0010 0.0128 0.0002 -0.0118 0.0043 8 FE 2px 0.0003 0.2136 1.0253 -0.0188 -0.0609 -0.0070 0.0916 0.0018 -0.0843 0.0308 9 FE 2px 0.0001 0.1124 0.5393 -0.0060 -0.0190 -0.0025 0.0313 0.0024 -0.0669 0.0481 10 FE 2px 0.0001 0.0008 0.0052 0.0139 0.0449 0.0061 -0.0733 -0.0035 0.1094 -0.0578 11 FE 2px 0.0000 0.0000 0.0003 -0.0008 -0.0026 0.0004 -0.0042 -0.0096 0.2255 -0.2093 12 FE 2pz -0.0001 -0.1539 0.0321 0.0095 -0.0029 0.0152 0.0010 -0.0167 -0.0006 0.0002 13 FE 2pz -0.0007 -1.0206 0.2127 0.0666 -0.0200 0.1079 0.0075 -0.1195 -0.0041 0.0016 14 FE 2pz 0.0006 -0.5421 0.1128 0.0263 -0.0078 0.0308 0.0012 -0.1046 -0.0034 0.0013 15 FE 2pz -0.0010 -0.0054 0.0015 -0.0622 0.0186 -0.0426 -0.0004 0.2930 0.0095 -0.0037 16 FE 2pz 0.0010 0.0026 -0.0005 0.0100 -0.0032 0.0429 0.0058 0.1799 0.0058 -0.0022 17 FE 3d0 0.0019 0.0018 -0.0004 0.0033 -0.0007 0.0456 0.0028 -0.0079 -0.0021 -0.0002 18 FE 3d0 0.0017 0.0046 -0.0010 0.0052 -0.0015 0.0328 0.0025 0.0132 -0.0004 -0.0002 19 FE 3d0 0.0002 -0.0079 0.0012 0.0105 -0.0031 -0.0001 0.0004 0.0268 0.0013 0.0003 20 FE 3d1+ -0.0001 0.0003 0.0016 -0.0099 -0.0320 -0.0096 0.1256 -0.0044 0.0539 -0.0819 21 FE 3d1+ -0.0001 0.0003 0.0009 -0.0089 -0.0290 -0.0048 0.0621 -0.0039 0.0666 -0.0879 22 FE 3d1+ 0.0000 0.0004 0.0016 -0.0001 0.0008 -0.0028 0.0285 -0.0069 0.1477 -0.1408 23 FE 3d2+ 0.0001 -0.0001 -0.0011 0.0065 0.0213 0.0043 -0.0483 0.0034 -0.0953 -0.0376 24 FE 3d2+ 0.0007 -0.0002 -0.0006 0.0048 0.0172 0.0009 -0.0197 0.0022 -0.0843 -0.0122 25 FE 3d2+ -0.0002 0.0003 0.0014 0.0023 0.0073 0.0037 -0.0476 0.0077 -0.1749 0.1451 26 FE 4f0 -0.0003 -0.0009 0.0002 0.0010 -0.0003 -0.0001 0.0001 -0.0010 0.0010 -0.0007 27 FE 4f1+ 0.0000 0.0001 0.0011 0.0003 0.0010 0.0002 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 -0.0005 -0.0017 0.0000 0.0023 0.0008 0.0011 0.0038 29 FE 4f3+ -0.0001 0.0004 0.0003 0.0012 -0.0004 0.0007 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0001 0.0005 -0.0002 0.0913 0.0753 -0.1425 0.1811 0.0231 0.0086 0.0407 31 H1 1s -0.0006 0.0006 -0.0006 0.0032 0.0112 -0.0556 0.0782 0.0443 0.0944 -0.0516 32 H2 1s 0.0004 0.0010 0.0000 0.0976 -0.1334 -0.2390 -0.2098 0.0518 -0.0064 -0.0417 33 H2 1s -0.0011 0.0014 0.0003 -0.0031 -0.0116 -0.0909 -0.0878 0.1020 -0.0893 0.0506 34 O1 1s -0.0006 -0.0037 -0.0031 -0.3456 -0.2728 -0.0104 0.0541 0.0247 0.0284 0.0100 35 O1 1s -0.0001 0.0053 0.0054 0.3998 0.3226 0.0258 -0.0964 -0.0303 0.0123 -0.1003 36 O1 2px -0.0007 -0.0038 -0.0031 0.0206 0.0255 -0.2961 0.3764 0.0564 0.0293 0.0731 37 O1 2px -0.0003 -0.0043 -0.0016 0.0054 0.0025 -0.2385 0.3133 0.0230 -0.0099 0.0880 38 O1 2px 0.0017 -0.0003 -0.0002 0.0254 0.0056 -0.0201 0.0607 -0.0224 -0.1094 0.1003 39 O23 1s -0.0011 -0.0052 0.0052 -0.3752 0.4912 -0.0084 -0.0559 0.0542 -0.0252 -0.0100 40 O23 1s -0.0001 0.0062 -0.0071 0.4289 -0.5746 0.0297 0.1016 -0.0607 -0.0167 0.0998 41 O23 2px 0.0008 0.0030 -0.0017 -0.0061 0.0235 0.2558 0.1196 -0.0698 0.4215 0.6065 42 O23 2px 0.0005 0.0040 0.0007 -0.0034 0.0046 0.2052 0.1060 -0.0318 0.3150 0.5351 43 O23 2px -0.0017 0.0004 0.0000 -0.0196 0.0141 0.0137 0.0135 0.0364 -0.2031 0.3271 44 O23 2py 0.0008 0.0045 -0.0050 -0.0155 0.0301 0.4266 0.4352 -0.1058 -0.2163 -0.2631 45 O23 2py 0.0003 0.0055 -0.0045 -0.0082 0.0058 0.3428 0.3583 -0.0439 -0.1962 -0.2057 46 O23 2py -0.0028 0.0004 -0.0005 -0.0348 0.0217 0.0212 0.0664 0.0446 -0.0053 -0.0735 47 N1 1s 0.0020 -0.0019 0.0021 0.0035 -0.0020 0.0248 0.0105 0.1483 0.0924 -0.0723 48 N1 2px 0.0002 0.0015 -0.0013 -0.0052 0.0034 -0.0561 -0.0251 -0.3548 -0.2274 0.1727 49 N1 2px -0.0008 0.0003 -0.0036 -0.0075 -0.0122 -0.0409 -0.0102 -0.2849 -0.3576 0.2893 50 N1 2py 0.0002 0.0025 -0.0026 -0.0096 0.0038 -0.0972 -0.0423 -0.6136 -0.4060 0.3178 51 N1 2py -0.0014 0.0015 -0.0018 -0.0048 0.0063 -0.0689 -0.0474 -0.5011 -0.4216 0.3184 52 N1 2pz 0.0003 0.0019 -0.0021 -0.0087 0.0034 -0.0802 -0.0333 -0.4899 -0.3375 0.2542 53 N1 2pz -0.0019 0.0060 -0.0031 -0.0053 0.0015 -0.0771 -0.0392 -0.6096 -0.3612 0.2951 54 N2 1s 0.0010 -0.0014 -0.0013 0.0022 0.0002 0.0132 -0.0048 0.0798 -0.0847 0.0699 55 N2 2px 0.0000 -0.0020 -0.0017 0.0061 -0.0008 0.0599 -0.0231 0.3828 -0.4287 0.3498 56 N2 2px 0.0009 -0.0015 -0.0025 0.0027 -0.0042 0.0441 -0.0263 0.3222 -0.5144 0.4111 57 N2 2pz 0.0000 0.0013 0.0013 -0.0046 0.0010 -0.0426 0.0150 -0.2653 0.3119 -0.2461 58 N2 2pz -0.0010 0.0035 0.0012 -0.0027 0.0013 -0.0419 0.0191 -0.3271 0.3296 -0.2854 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0535 -0.9860 -0.7432 -0.1869 -0.1545 -0.1424 -0.0891 -0.0699 -0.0408 -0.0114 1 FE 1s -0.0027 0.0001 0.0002 -0.0351 0.0005 0.0163 -0.0541 -0.0007 0.0005 0.0033 2 FE 1s -0.0049 0.0005 0.0006 -0.0829 0.0007 0.0276 -0.1234 -0.0019 0.0012 0.0071 3 FE 1s -0.0074 -0.0004 0.0001 -0.0576 0.0020 0.0668 -0.1122 -0.0005 0.0005 0.0072 4 FE 1s 0.0638 0.0026 -0.0003 0.5329 0.0042 -0.1380 1.0444 -0.0101 -0.0180 -1.3009 5 FE 1s -0.0115 0.0000 0.0000 0.0559 0.0213 0.8162 2.6048 0.0536 -0.0418 -0.2189 6 FE 1s -0.0032 -0.0003 0.0000 0.9402 -0.0060 -0.4519 -1.7712 -0.0245 0.0220 0.3762 7 FE 2px 0.0002 -0.0021 0.0015 -0.0001 0.0055 -0.0001 -0.0002 0.0047 0.0017 0.0001 8 FE 2px 0.0012 -0.0151 0.0109 -0.0006 0.0401 -0.0010 -0.0011 0.0346 0.0127 0.0006 9 FE 2px -0.0010 0.0118 0.0015 0.0001 -0.0187 0.0010 -0.0005 0.0267 0.0146 -0.0002 10 FE 2px 0.0011 -0.0119 -0.0184 -0.0015 0.5447 -0.0270 0.0216 -1.0365 0.1292 -0.0045 11 FE 2px 0.0069 -0.0759 0.0097 0.0097 -1.9005 0.0829 -0.0364 1.4491 -0.7431 0.0013 12 FE 2pz 0.0020 0.0002 0.0000 0.0003 -0.0003 -0.0054 0.0034 -0.0001 -0.0001 -0.0107 13 FE 2pz 0.0144 0.0012 0.0000 0.0022 -0.0021 -0.0392 0.0245 -0.0010 -0.0011 -0.0781 14 FE 2pz 0.0039 0.0002 0.0000 0.0467 0.0007 0.0206 0.0712 0.0010 -0.0014 -0.0282 15 FE 2pz -0.0336 -0.0024 -0.0001 -0.4332 -0.0165 -0.4529 -0.7081 0.0006 0.0239 1.1394 16 FE 2pz 0.0148 0.0012 -0.0001 0.4514 0.0924 2.3146 0.5195 -0.0136 -0.0388 -3.1186 17 FE 3d0 1.1907 0.1010 -0.0047 -0.0232 -0.0012 -0.0291 -0.0330 0.0007 -0.0014 -0.1112 18 FE 3d0 0.4010 0.0348 -0.0006 -0.0178 -0.0002 -0.0073 -0.0310 -0.0008 -0.0005 -0.1351 19 FE 3d0 0.0386 0.0035 0.0003 0.0931 -0.0154 -0.3625 0.3664 0.0074 0.0056 1.4492 20 FE 3d1+ -0.0888 1.0156 -0.7178 0.0012 0.0093 -0.0010 0.0031 -0.0464 0.0960 -0.0010 21 FE 3d1+ -0.0269 0.3070 -0.2252 -0.0007 -0.0336 0.0018 -0.0021 0.0428 0.0297 -0.0011 22 FE 3d1+ 0.0085 -0.0989 0.0135 -0.0041 0.2571 -0.0092 -0.0047 0.1883 -0.1056 0.0019 23 FE 3d2+ 0.0595 -0.7358 -1.0008 0.0002 0.0269 -0.0009 0.0001 0.0636 0.0495 -0.0007 24 FE 3d2+ 0.0169 -0.2217 -0.3109 -0.0003 0.0175 -0.0004 0.0002 -0.0342 0.0492 0.0000 25 FE 3d2+ -0.0113 0.1258 -0.0146 -0.0015 -0.0829 0.0054 -0.0163 0.9334 -0.3950 0.0054 26 FE 4f0 -0.0025 -0.0004 0.0001 -0.0008 0.0001 0.0007 -0.0014 0.0006 0.0006 0.0039 27 FE 4f1+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ 0.0000 -0.0009 -0.0003 0.0001 -0.0001 -0.0002 0.0000 -0.0011 -0.0028 -0.0005 29 FE 4f3+ -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0238 -0.0331 0.0107 0.0152 -0.0054 -0.0224 0.0437 -0.0384 0.0454 -0.0073 31 H1 1s 0.0121 -0.0625 0.0106 -0.0604 -0.0773 0.0325 -0.1831 0.3634 -0.2362 -0.1265 32 H2 1s 0.0382 0.0384 -0.0110 0.0292 0.0022 -0.0443 0.0830 0.0376 -0.0456 -0.0124 33 H2 1s 0.0074 0.0645 -0.0107 -0.1234 0.0766 0.0573 -0.3531 -0.3841 0.2501 -0.2520 34 O1 1s 0.0119 -0.0625 0.0034 0.0404 -0.0401 -0.0387 0.0618 -0.0490 0.0320 -0.0298 35 O1 1s -0.0396 0.1016 0.0007 -0.1288 0.2105 0.1178 -0.2296 0.0373 -0.0274 0.0560 36 O1 2px 0.0350 -0.0747 0.0142 -0.0268 0.0635 0.0205 -0.0325 0.1087 -0.1044 -0.0179 37 O1 2px 0.0467 -0.0866 0.0145 0.0029 0.1240 0.0465 0.0091 0.0745 -0.1477 0.0081 38 O1 2px 0.0182 0.0008 0.0010 0.2499 0.4274 -0.1247 0.7670 -1.8753 1.3318 -0.1003 39 O23 1s 0.0073 0.0641 -0.0035 0.0785 0.0350 -0.0803 0.1187 0.0506 -0.0346 -0.0580 40 O23 1s -0.0523 -0.1089 -0.0005 -0.2492 -0.1937 0.2552 -0.4496 -0.0445 0.0341 0.1064 41 O23 2px -0.0242 -0.0438 -0.1145 0.0241 0.1063 -0.0256 0.0283 -0.0527 -0.1217 0.0210 42 O23 2px -0.0352 -0.0435 -0.1156 -0.0062 0.0701 -0.0519 -0.0141 -0.0912 -0.1789 -0.0022 43 O23 2px -0.0271 0.0939 -0.0326 -0.2519 0.7578 0.0662 -0.7099 -0.4058 0.9379 0.0846 44 O23 2py -0.0430 -0.0693 0.0831 0.0444 0.0081 -0.0392 0.0493 0.1543 -0.0492 0.0331 45 O23 2py -0.0602 -0.0859 0.0838 -0.0083 0.0950 -0.0923 -0.0220 0.1322 -0.0631 -0.0089 46 O23 2py -0.0268 -0.0579 0.0199 -0.4275 0.0671 0.1717 -1.2267 -1.9497 1.0371 0.1491 47 N1 1s 0.0015 -0.0187 0.0037 -0.0612 0.0196 -0.0326 -0.0719 0.0020 0.0127 -0.0308 48 N1 2px -0.0077 0.0552 -0.0202 0.0399 -0.1104 -0.0351 0.0842 -0.1900 -0.2648 -0.0401 49 N1 2px -0.0006 0.1201 -0.0071 -0.0063 -0.0237 -0.2097 0.1488 -0.9468 -0.6323 0.0312 50 N1 2py -0.0133 0.0992 -0.0048 0.0690 0.0400 -0.0695 0.1471 0.0950 0.2471 -0.0833 51 N1 2py 0.0030 0.1628 -0.0235 -0.0103 0.1643 -0.3658 0.2435 0.4790 0.6233 0.0145 52 N1 2pz 0.0078 0.0829 -0.0146 0.0869 0.0178 0.1614 0.1511 -0.0947 -0.1186 0.4013 53 N1 2pz -0.0287 0.1333 -0.0140 0.0519 0.0919 0.1502 0.1614 -0.2956 -0.3342 1.0324 54 N2 1s -0.0019 0.0188 -0.0037 -0.0305 -0.0221 -0.0152 -0.0361 -0.0051 -0.0119 -0.0156 55 N2 2px -0.0080 0.1145 -0.0146 -0.0393 -0.0168 0.0398 -0.0830 -0.0193 0.0856 0.0467 56 N2 2px -0.0279 0.1990 -0.0242 0.0054 0.1531 0.2018 -0.1358 -0.0711 0.2279 -0.0120 57 N2 2pz 0.0152 -0.0810 0.0148 0.0440 -0.0077 0.0826 0.0752 0.0994 0.1239 0.2016 58 N2 2pz 0.0037 -0.1359 0.0143 0.0274 -0.0812 0.0849 0.0773 0.3055 0.3543 0.5211 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0084 0.0055 0.0531 0.0572 0.1273 0.1476 0.1840 0.2129 0.2183 0.2885 1 FE 1s 0.0004 -0.0072 0.0077 0.1766 -0.0007 -0.0116 0.0189 -0.0002 0.0020 -0.0001 2 FE 1s 0.0003 0.0166 0.0148 0.3487 -0.0040 -0.0729 0.0292 -0.0021 0.0037 -0.0012 3 FE 1s 0.0034 -0.1453 0.0285 0.6143 0.0104 0.1919 0.0986 0.0069 0.0074 0.0038 4 FE 1s -0.0568 3.3750 -0.2371 -4.2814 -0.3641 -6.1453 1.4224 -0.1093 -0.0106 -0.0740 5 FE 1s 0.0325 -2.0899 0.1596 3.3262 0.1176 1.9887 -0.9265 0.0195 -0.0074 0.0160 6 FE 1s -0.0014 0.1247 -0.0228 -0.6093 0.0193 0.2855 0.2490 0.0118 0.0038 0.0048 7 FE 2px -0.0097 -0.0002 -0.0035 0.0002 -0.0274 0.0012 -0.0001 0.0079 0.0012 0.0173 8 FE 2px -0.0705 -0.0015 -0.0260 0.0017 -0.2009 0.0090 -0.0006 0.0578 0.0088 0.1280 9 FE 2px -0.0250 0.0007 0.0092 0.0001 -0.1550 0.0088 -0.0012 0.0506 0.0562 0.0839 10 FE 2px 0.5607 -0.0062 0.0613 -0.0033 2.4383 -0.1422 0.0208 -0.7680 -1.1821 0.0941 11 FE 2px -2.0637 -0.0139 -1.4794 0.0588 0.0382 0.0292 -0.0083 0.0194 0.8416 -1.5102 12 FE 2pz 0.0000 0.0144 0.0001 0.0050 0.0019 0.0296 0.0020 0.0005 -0.0004 0.0001 13 FE 2pz 0.0002 0.1051 0.0011 0.0368 0.0141 0.2176 0.0146 0.0036 -0.0027 0.0009 14 FE 2pz 0.0004 0.0028 0.0019 0.0416 0.0082 0.1485 -0.0321 0.0012 -0.0028 0.0013 15 FE 2pz 0.0013 -1.0845 -0.0294 -0.9960 -0.0352 -0.5264 -0.8195 -0.0044 0.0181 0.0079 16 FE 2pz 0.0029 1.2166 -0.0033 0.4285 -0.0470 -0.6043 -0.0044 -0.0167 -0.0042 -0.0080 17 FE 3d0 0.0020 -0.1118 0.0024 0.0572 -0.0057 -0.1067 0.1494 0.0008 0.0034 -0.0003 18 FE 3d0 0.0004 -0.0025 -0.0049 -0.0928 -0.0082 -0.1200 0.2336 0.0040 0.0055 -0.0010 19 FE 3d0 -0.0047 -0.1539 0.0575 1.1246 0.0718 1.2581 -4.3794 -0.0679 -0.0789 -0.0039 20 FE 3d1+ -0.0411 -0.0006 -0.0183 -0.0039 -0.0707 0.0080 -0.0003 -0.0736 0.0874 -0.0870 21 FE 3d1+ -0.0337 -0.0014 -0.0247 0.0091 0.0958 -0.0030 0.0035 -0.1321 0.0497 -0.0712 22 FE 3d1+ 0.6423 0.0246 0.9469 -0.0377 0.1062 -0.0626 -0.0457 2.0480 0.4180 1.4041 23 FE 3d2+ -0.0500 -0.0003 -0.0389 0.0002 0.0393 0.0009 0.0020 -0.1672 0.0256 0.0772 24 FE 3d2+ -0.0540 -0.0021 -0.0677 0.0054 -0.0632 0.0063 0.0033 -0.1522 -0.0684 0.0508 25 FE 3d2+ 0.9006 0.0337 0.9915 -0.0414 0.1854 -0.0601 -0.0523 3.2314 -0.2698 -2.0378 26 FE 4f0 -0.0007 -0.0014 0.0005 0.0037 0.0006 -0.0013 -0.0010 0.0001 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0009 -0.0015 0.0000 0.0003 0.0006 0.0056 0.0021 28 FE 4f2+ 0.0023 -0.0005 -0.0012 0.0000 0.0026 -0.0004 -0.0003 -0.0025 -0.0040 -0.0056 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0008 -0.0062 0.0021 -0.0009 0.0002 0.0002 30 H1 1s -0.0104 0.0730 0.0372 -0.0636 0.0189 0.0785 -0.0417 -0.0191 0.1751 -0.0202 31 H1 1s -0.1694 0.2239 0.0549 -0.4647 0.2797 0.8431 -0.2107 0.0508 2.3570 -0.7082 32 H2 1s 0.0077 0.1429 -0.0457 -0.1204 -0.0066 0.1532 -0.0762 0.0226 -0.1766 0.0236 33 H2 1s 0.1689 0.4045 -0.1052 -0.9009 -0.1459 1.6695 -0.3293 0.0181 -2.3494 0.7624 34 O1 1s 0.0432 0.0205 0.0297 -0.0746 0.0559 0.0698 0.0255 -0.0226 0.0346 -0.0770 35 O1 1s -0.0930 -0.0574 -0.1003 0.2849 -0.5898 -0.6076 -0.0706 0.0748 -0.3358 1.1203 36 O1 2px 0.0165 -0.0836 -0.0737 -0.0641 0.0283 0.0195 0.0270 -0.0471 -0.2275 0.0447 37 O1 2px 0.0529 -0.1824 -0.1672 -0.0083 0.1013 0.0071 -0.0306 -0.1850 -0.7377 0.0040 38 O1 2px 0.7076 0.8205 0.7615 0.4069 -0.4751 -1.3049 -0.2948 -0.4845 -2.1142 2.0857 39 O23 1s -0.0430 0.0396 -0.0394 -0.1424 -0.0422 0.1438 0.0507 0.0290 -0.0365 0.0786 40 O23 1s 0.0909 -0.1049 0.1323 0.5447 0.4804 -1.2756 -0.1520 -0.1215 0.3468 -1.1479 41 O23 2px -0.1273 0.0808 -0.1531 0.0751 -0.0183 -0.0243 -0.0259 0.2165 -0.0869 0.0822 42 O23 2px -0.1960 0.1752 -0.3294 0.0317 0.0580 -0.0290 0.0362 0.5648 -0.2493 0.0622 43 O23 2px 2.4052 -0.8065 3.0110 -0.5494 -1.0318 1.2958 0.3234 1.5233 -1.6451 1.1570 44 O23 2py 0.0885 0.1455 0.0127 0.1139 0.0348 -0.0344 -0.0354 -0.1776 -0.2048 0.0081 45 O23 2py 0.1662 0.3086 -0.0036 0.0244 0.0728 -0.0232 0.0918 -0.5257 -0.6886 -0.0173 46 O23 2py -0.5257 -1.4981 -0.8771 -0.6961 0.3144 2.2389 0.6104 -1.2908 -1.4421 1.8168 47 N1 1s -0.0178 0.1021 -0.0251 0.0767 -0.0603 0.0406 0.0364 0.0097 -0.0055 -0.0730 48 N1 2px 0.3693 -0.0823 -0.1578 -0.1123 -0.1625 -0.0281 -0.0716 -0.1473 0.0971 0.0309 49 N1 2px 1.0266 -0.2423 -0.8105 -0.3841 -0.6338 -0.2765 -0.9608 -1.9262 0.5337 0.9931 50 N1 2py 0.0233 -0.1447 -0.0624 -0.1995 0.1122 -0.0768 -0.1278 0.1009 -0.0722 -0.0980 51 N1 2py 0.3132 -0.3970 0.1395 -0.7142 1.1963 -0.6945 -1.7351 1.3093 -0.2928 -0.0533 52 N1 2pz -0.0968 -0.0054 0.2196 -0.2245 -0.0311 0.0008 0.2882 -0.0449 -0.0999 -0.1410 53 N1 2pz -0.3041 -0.1643 0.8124 -1.3690 0.3776 -0.6716 2.4370 -0.6866 -0.3343 0.0785 54 N2 1s 0.0171 0.0518 0.0289 0.0365 0.0637 0.0136 0.0178 -0.0089 0.0051 0.0726 55 N2 2px 0.2041 0.0853 -0.1177 0.1222 0.0248 0.0389 0.0729 0.0189 -0.0098 -0.0698 56 N2 2px 0.7864 0.2439 -0.2313 0.4234 0.7875 0.2839 0.9795 0.2347 0.0480 0.4628 57 N2 2pz 0.0933 -0.0013 -0.2307 -0.0976 0.0336 -0.0048 0.1403 0.0523 0.1041 0.1431 58 N2 2pz 0.2953 -0.0769 -0.8896 -0.6284 -0.4221 -0.3121 1.1922 0.7436 0.3933 -0.0757 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3405 0.6509 0.7795 0.8384 0.9057 1.1540 1.1955 1.2350 1.2757 1 FE 1s 0.1191 0.0448 0.0000 0.0015 -0.0006 0.0003 -0.0133 0.0002 0.0004 2 FE 1s 0.2282 0.1866 -0.0024 0.0706 0.0003 0.0015 -0.0317 0.0003 0.0025 3 FE 1s 0.4893 -0.2377 0.0093 -0.2772 -0.0067 -0.0018 -0.0573 0.0006 -0.0045 4 FE 1s -3.6658 2.2988 -0.0390 0.0240 0.0289 -0.0027 1.8869 0.0043 0.0022 5 FE 1s -0.2101 -0.4345 0.0083 -0.0286 -0.0093 -0.0078 0.4512 -0.0021 -0.0218 6 FE 1s 0.3117 -0.2134 0.0018 0.0004 0.0005 0.0021 -0.2446 0.0006 0.0066 7 FE 2px 0.0000 -0.0004 -0.0269 -0.0003 -0.0139 -0.0115 0.0002 -0.0148 0.0042 8 FE 2px -0.0002 -0.0032 -0.2028 -0.0022 -0.1052 -0.0880 0.0017 -0.1133 0.0330 9 FE 2px -0.0032 0.0032 0.1227 0.0020 0.0503 0.0915 -0.0013 0.0857 -0.0131 10 FE 2px 0.0242 -0.0054 -0.0798 -0.0089 0.0856 -0.8496 0.0094 0.0200 0.3633 11 FE 2px 0.0031 0.0045 0.6123 0.0081 0.6376 0.4739 -0.0139 0.2982 -0.7127 12 FE 2pz -0.0187 0.0384 -0.0003 -0.0025 0.0002 0.0003 -0.0057 0.0001 0.0001 13 FE 2pz -0.1375 0.2881 -0.0023 -0.0186 0.0014 0.0023 -0.0439 0.0008 0.0006 14 FE 2pz -0.1801 -0.1392 -0.0013 0.1239 -0.0011 -0.0026 0.0448 -0.0013 0.0004 15 FE 2pz 2.6378 -0.0622 0.0114 -0.1012 -0.0055 0.0067 -0.9313 0.0004 0.0045 16 FE 2pz -0.3298 -0.5165 0.0073 -0.7477 0.0021 0.0046 0.1086 -0.0057 -0.0174 17 FE 3d0 0.0372 -0.2255 -0.0032 0.8570 -0.0014 -0.0080 0.1077 -0.0002 -0.0056 18 FE 3d0 0.1433 0.3497 0.0076 -1.5598 0.0025 0.0124 -0.1283 0.0008 0.0089 19 FE 3d0 -1.8068 -0.6327 -0.0166 2.0321 0.0009 -0.0087 -0.2270 -0.0108 -0.0137 20 FE 3d1+ -0.0046 0.0020 0.3420 -0.0036 -0.4683 -0.5402 -0.0094 0.0365 -0.1996 21 FE 3d1+ 0.0095 -0.0056 -1.0137 0.0068 0.8242 1.2751 0.0180 -0.0662 0.4021 22 FE 3d1+ -0.0323 0.0089 1.0800 0.0037 -0.7541 -0.1930 -0.0089 0.4874 -0.2090 23 FE 3d2+ -0.0009 -0.0005 0.0648 0.0026 -0.6327 0.5009 0.0097 0.1134 0.1684 24 FE 3d2+ 0.0041 0.0038 0.1324 -0.0069 1.4295 -1.1563 -0.0221 -0.2538 -0.4029 25 FE 3d2+ -0.0102 -0.0100 -0.5483 0.0010 -2.0531 0.6785 0.0171 0.7406 0.2404 26 FE 4f0 0.0061 -0.0041 0.0004 0.0109 0.0002 0.0004 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0003 0.0000 0.0040 0.0000 -0.0028 0.0029 -0.0004 0.0000 -0.0069 28 FE 4f2+ 0.0005 -0.0001 -0.0005 -0.0002 -0.0034 -0.0074 0.0002 -0.0060 0.0022 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0015 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0285 0.0844 0.1687 -0.0902 0.0399 -0.4661 0.7840 0.0801 0.7193 31 H1 1s 1.4328 -0.3333 -0.1363 0.1192 0.2200 1.2324 -1.4202 -0.0573 -1.5183 32 H2 1s 0.0614 0.1639 -0.1693 -0.1808 -0.0369 0.4511 1.5189 -0.0740 -0.7637 33 H2 1s 2.9186 -0.6678 0.1524 0.2248 -0.2330 -1.2031 -2.7152 0.0485 1.5697 34 O1 1s -0.0287 -0.0143 0.0173 0.0141 -0.0004 -0.1765 0.0196 -0.0157 0.0251 35 O1 1s -0.0564 -0.0333 0.2504 -0.1152 0.0859 -0.0778 0.2276 -0.0111 0.3247 36 O1 2px -0.2468 0.0911 0.0829 -0.0381 -0.0640 -0.0027 -0.2689 0.0586 -0.3749 37 O1 2px -0.7115 0.0318 0.1076 0.1011 0.0150 -0.5090 0.2429 -0.1443 0.2818 38 O1 2px -1.4448 0.2693 -0.0136 0.1317 -0.0644 -1.1013 0.8192 -0.1286 1.0580 39 O23 1s -0.0573 -0.0287 -0.0189 0.0306 0.0032 0.1752 0.0413 0.0153 -0.0239 40 O23 1s -0.0965 -0.0782 -0.2431 -0.2390 -0.0859 0.0704 0.4309 0.0122 -0.3398 41 O23 2px 0.2462 -0.0895 -0.2234 0.0349 0.2052 -0.0381 0.2507 0.0466 -0.1727 42 O23 2px 0.7217 -0.0331 0.3443 -0.1025 -0.1883 -0.1430 -0.2294 0.0265 0.1088 43 O23 2px 1.4391 -0.2721 -0.5904 -0.1452 -1.5153 -0.5083 -0.7673 -0.0008 0.9071 44 O23 2py 0.4282 -0.1516 0.2291 0.0640 -0.1956 0.0084 0.4322 0.0427 -0.3443 45 O23 2py 1.2631 -0.0623 -0.0603 -0.1844 0.1187 -0.4982 -0.3921 -0.1801 0.2509 46 O23 2py 2.5256 -0.4581 0.3510 -0.2422 0.7848 -0.9583 -1.3643 -0.1479 0.7398 47 N1 1s -0.0279 0.1289 -0.1242 0.0404 -0.0521 -0.0190 -0.0024 -0.0130 0.0129 48 N1 2px -0.0886 -0.5758 0.0398 -0.1375 0.2385 0.0193 -0.0438 1.2784 -0.7984 49 N1 2px 0.0412 0.5059 -0.8122 0.3741 0.2472 0.0356 -0.1119 -1.2183 0.7077 50 N1 2py -0.1535 -0.9933 0.7054 -0.2327 0.1744 0.3816 -0.0556 -1.0341 0.0675 51 N1 2py 0.0605 0.8759 -0.7526 0.6513 -0.7388 -0.0835 -0.1961 0.8537 0.2473 52 N1 2pz -0.0770 -0.5057 0.4016 -0.2366 0.2206 0.2563 0.2290 0.5610 0.4596 53 N1 2pz 0.7782 1.4635 -0.8190 -0.0656 -0.1865 -0.1416 -0.0021 -0.5125 -0.1087 54 N2 1s -0.0146 0.0660 0.1224 0.0216 0.0513 0.0184 -0.0014 0.0131 -0.0121 55 N2 2px 0.0885 0.5815 0.6169 0.1461 0.2634 0.3360 0.0372 -0.2622 -0.3610 56 N2 2px -0.0360 -0.5190 -1.0358 -0.3874 -0.5162 -0.0539 0.1236 0.1382 0.5760 57 N2 2pz -0.0407 -0.2567 -0.3939 -0.1259 -0.2171 -0.2533 0.1068 -0.5714 -0.5002 58 N2 2pz 0.3734 0.7416 0.8065 -0.0225 0.1850 0.1406 -0.0070 0.5297 0.1577 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1119 -1.5317 -0.9058 -0.7967 -0.7497 -0.7166 -0.9836 -1.0363 -0.1545 -0.0701 1 FE 2py -0.1580 -0.0091 0.0131 -0.0113 -0.0052 0.0001 0.0021 0.0015 0.0055 -0.0048 2 FE 2py -1.0480 -0.0637 0.0935 -0.0805 -0.0369 0.0007 0.0157 0.0111 0.0400 -0.0350 3 FE 2py -0.5505 -0.0196 0.0318 -0.0632 -0.0521 0.0025 -0.0127 0.0004 -0.0189 -0.0270 4 FE 2py -0.0050 0.0474 -0.0756 0.1064 0.0660 -0.0028 0.0106 -0.0163 0.5506 1.0313 5 FE 2py -0.0002 -0.0026 -0.0067 0.2133 0.2218 -0.0122 0.0705 0.0080 -1.9073 -1.4109 6 FE 3d2- -0.0010 -0.0203 0.0427 0.0907 -0.0308 0.0052 -0.7825 1.0000 -0.0221 0.0557 7 FE 3d2- -0.0004 -0.0176 0.0179 0.0856 -0.0075 0.0033 -0.2012 0.2684 -0.0163 -0.0361 8 FE 3d2- 0.0012 -0.0077 0.0445 0.1687 0.1518 -0.0078 0.1153 0.0022 0.0905 0.9254 9 FE 3d1- -0.0013 -0.0320 0.1213 0.0480 0.0792 -0.0055 -1.0171 -0.7665 0.0093 0.0380 10 FE 3d1- -0.0006 -0.0308 0.0645 0.0635 0.0925 -0.0059 -0.2581 -0.2044 -0.0334 -0.0475 11 FE 3d1- -0.0016 0.0008 0.0283 0.1382 0.1510 -0.0086 0.0905 0.0240 0.2550 -0.1876 12 FE 4f3- 0.0019 0.0001 0.0000 0.0006 0.0001 -0.0034 0.0001 0.0000 0.0001 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0015 0.0037 -0.0004 -0.0012 0.0005 0.0000 -0.0010 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 0.0000 0.0000 -0.0005 0.0002 -0.0001 0.0012 15 H2 1s -0.0003 -0.1721 -0.3293 -0.0245 0.0730 -0.0061 -0.0553 -0.0179 0.0066 -0.0643 16 H2 1s -0.0013 -0.0212 -0.1373 -0.1580 -0.0961 0.0033 -0.0967 -0.0152 0.1347 0.6334 17 O1 2py -0.0008 0.0040 -0.0760 0.3050 -0.3896 -0.3152 0.0036 -0.0755 0.0514 0.0732 18 O1 2py -0.0017 0.0013 -0.0588 0.2414 -0.3368 -0.2658 -0.0012 -0.0756 0.0081 0.0878 19 O1 2py -0.0002 0.0008 -0.0116 -0.0874 -0.1957 -0.0720 -0.0570 -0.0141 0.3542 -0.3804 20 O23 1s -0.0067 0.6251 -0.0946 -0.0518 0.0162 -0.0036 -0.1019 -0.0094 0.0655 -0.0854 21 O23 1s 0.0103 -0.7352 0.1685 -0.0077 -0.1772 0.0148 0.1577 0.0026 -0.3548 0.0710 22 O23 2px 0.0038 0.0231 0.4067 -0.2001 0.1929 -0.6453 0.0620 0.0797 0.0081 -0.1519 23 O23 2px 0.0032 0.0021 0.3356 -0.1829 0.1452 -0.5434 0.0733 0.0804 0.0969 -0.1323 24 O23 2px 0.0001 0.0104 0.0633 -0.0055 0.0574 -0.1545 0.0464 0.0128 0.0770 1.9096 25 O23 2py 0.0055 0.0497 0.5582 0.1964 -0.2616 0.3860 0.1145 -0.0126 0.1166 -0.1202 26 O23 2py 0.0019 0.0081 0.4679 0.1091 -0.2667 0.3273 0.1246 -0.0114 0.1838 -0.0586 27 O23 2py 0.0000 0.0197 0.0888 -0.2006 -0.2485 0.1009 -0.0336 -0.0061 0.8424 2.5831 28 N1 1s -0.0028 -0.0014 0.0101 0.1438 0.1310 -0.0067 0.0313 0.0071 0.0370 -0.0072 29 N1 2px 0.0020 0.0004 -0.0235 -0.3664 -0.3341 0.0125 -0.0960 -0.0102 0.0426 -0.0977 30 N1 2px 0.0015 0.0042 -0.0306 -0.3859 -0.3352 0.0194 -0.1453 -0.0237 0.1778 -0.4856 31 N1 2py 0.0032 0.0019 -0.0413 -0.6284 -0.5658 0.0316 -0.1639 -0.0301 -0.0609 0.0850 32 N1 2py 0.0049 -0.0094 -0.0354 -0.7744 -0.6937 0.0337 -0.2758 -0.0402 0.1890 0.3982 33 N1 2pz 0.0028 0.0006 -0.0308 -0.5297 -0.4631 0.0232 -0.1356 -0.0276 0.0196 0.1707 34 N1 2pz 0.0033 -0.0010 -0.0380 -0.5580 -0.5332 0.0283 -0.2104 -0.0305 0.1486 0.5263 35 N2 2py -0.0001 0.0006 -0.0003 0.0032 0.0056 -0.0031 0.0011 -0.0062 -0.0677 0.1281 36 N2 2py 0.0013 -0.0084 0.0089 -0.0535 -0.0566 0.0047 -0.0121 0.0004 -0.0602 0.6243 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0090 -0.0013 0.0532 0.0733 0.1265 0.2105 0.2203 0.2884 0.7792 1 FE 2py -0.0017 -0.0097 0.0006 -0.0033 -0.0001 0.0276 0.0078 -0.0011 0.0173 0.0266 2 FE 2py -0.0127 -0.0710 0.0046 -0.0243 -0.0005 0.2022 0.0576 -0.0076 0.1275 0.2007 3 FE 2py -0.0141 -0.0248 0.0019 0.0101 0.0002 0.1548 0.0516 -0.0549 0.0824 -0.1224 4 FE 2py -0.1463 0.5706 -0.0371 0.0504 -0.0005 -2.4507 -0.7721 1.1567 0.1110 0.0784 5 FE 2py 0.7473 -2.0942 0.1042 -1.4669 -0.0374 -0.0294 0.0100 -0.8263 -1.5159 -0.6047 6 FE 3d2- 0.0415 0.0421 -0.0023 0.0337 0.0008 0.0366 0.1483 0.0260 -0.0709 0.0643 7 FE 3d2- 0.0502 0.0517 -0.0033 0.0649 0.0020 -0.0643 0.1496 -0.0662 -0.0506 0.1254 8 FE 3d2- -0.4337 -0.8970 0.0534 -0.9740 -0.0328 0.1833 -3.2103 -0.3262 2.0711 -0.5395 9 FE 3d1- -0.0845 -0.0353 0.0026 -0.0152 -0.0005 0.0654 -0.0657 -0.0796 -0.0792 -0.3325 10 FE 3d1- -0.0233 -0.0316 0.0016 -0.0249 -0.0005 -0.0988 -0.1280 -0.0471 -0.0622 1.0318 11 FE 3d1- 0.1226 0.6470 -0.0350 0.9342 0.0263 -0.0975 2.0725 -0.3992 1.3759 -1.0928 12 FE 4f3- -0.0006 0.0003 0.0022 -0.0005 0.0020 0.0005 0.0004 0.0002 0.0007 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0001 0.0004 -0.0007 0.0022 0.0024 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0023 0.0002 0.0015 0.0000 0.0020 -0.0001 -0.0062 0.0018 -0.0039 15 H2 1s 0.0803 0.0146 -0.0016 -0.0682 -0.0015 0.0247 0.0306 0.3036 0.0392 0.2921 16 H2 1s -0.4376 0.3003 -0.0148 -0.1058 -0.0043 0.3885 -0.0994 4.0782 1.2785 -0.2544 17 O1 2py 0.0462 -0.0942 -0.0621 -0.0807 0.0650 0.0212 0.1629 -0.0122 0.0381 0.1823 18 O1 2py 0.0696 -0.1561 -0.1354 -0.1664 0.1999 -0.0045 0.4344 -0.0662 0.0305 -0.1927 19 O1 2py -0.1430 1.4093 0.5826 1.7792 -1.2648 0.5974 1.1348 0.4195 0.0422 0.3916 20 O23 1s 0.0592 -0.0750 0.0037 -0.0555 -0.0013 0.0868 0.0414 0.0628 0.1332 0.0321 21 O23 1s -0.0528 0.1627 -0.0114 0.1840 0.0066 -0.9635 -0.1631 -0.5900 -1.9616 0.4312 22 O23 2px 0.0509 0.0831 -0.1202 0.0043 0.1166 -0.0402 -0.1831 0.2036 0.0061 -0.2294 23 O23 2px 0.0657 0.1562 -0.2579 -0.0120 0.3564 -0.0815 -0.5455 0.6893 -0.0150 0.0621 24 O23 2px -1.0754 -0.4744 1.1631 -0.7906 -2.3083 -0.1926 -1.3675 1.4376 1.7989 -0.3353 25 O23 2py 0.1808 -0.0210 0.0662 -0.1438 -0.0710 -0.0284 0.0066 0.3289 0.0877 -0.0389 26 O23 2py 0.2544 0.0063 0.1399 -0.3248 -0.2140 -0.1548 -0.0709 1.0622 0.0327 -0.2696 27 O23 2py -2.1481 1.7726 -0.7298 1.9930 1.3643 0.8786 -0.1106 3.3266 3.2067 0.1940 28 N1 1s -0.0217 -0.0307 0.0020 -0.0468 -0.0011 0.1091 0.0137 0.0103 -0.1264 0.2119 29 N1 2px -0.2431 0.0443 0.3524 -0.0640 0.3072 -0.1202 0.1029 0.0723 -0.0981 -0.6934 30 N1 2px -0.5979 0.3761 1.0082 0.1186 1.2932 -1.2407 1.3512 0.2878 -0.0538 0.7347 31 N1 2py -0.0210 0.3823 -0.2266 -0.2133 -0.1836 0.0244 -0.0259 -0.0156 -0.0814 -0.8315 32 N1 2py -0.0832 1.3545 -0.6736 -0.5950 -0.7576 -0.8118 -0.3299 -0.2400 0.9535 1.6561 33 N1 2pz 0.2068 -0.1595 0.0095 0.3965 0.0091 0.0509 -0.0924 0.1782 -0.2435 -0.6789 34 N1 2pz 0.5851 -0.4993 0.0293 1.5056 0.0359 -0.7261 -1.2608 0.6215 0.1555 1.4040 35 N2 2py 0.2035 0.1860 0.1951 -0.0673 0.1757 0.1145 -0.1020 -0.0702 0.0445 0.1850 36 N2 2py 0.4863 0.4458 0.5737 -0.4647 0.7255 0.6628 -1.3347 -0.3683 0.5243 0.1902 Orbital 21 22 23 24 25 26 Energy 0.9060 1.1549 1.2345 1.2652 1.2777 1.2928 1 FE 2py 0.0145 -0.0115 -0.0148 0.0000 0.0034 0.0001 2 FE 2py 0.1096 -0.0883 -0.1139 0.0002 0.0266 0.0009 3 FE 2py -0.0533 0.0929 0.0861 -0.0028 -0.0075 0.0010 4 FE 2py -0.0759 -0.8558 0.0124 0.0105 0.3475 -0.0010 5 FE 2py -0.6468 0.4621 0.3135 -0.0098 -0.7086 -0.0093 6 FE 3d2- -0.6003 -0.4908 -0.1127 -0.0063 -0.1603 0.0008 7 FE 3d2- 1.4199 1.1780 0.2601 0.0147 0.4003 -0.0005 8 FE 3d2- -2.0441 -0.7024 -0.7457 0.0406 -0.2407 -0.0261 9 FE 3d1- 0.4522 -0.5157 0.0346 0.0116 -0.1848 -0.0112 10 FE 3d1- -0.8383 1.2736 -0.0663 -0.0338 0.3938 0.0299 11 FE 3d1- 0.7506 -0.1879 0.4894 -0.0128 -0.1945 -0.0044 12 FE 4f3- 0.0000 -0.0003 0.0000 -0.0188 0.0000 0.0013 13 FE 4f2- -0.0037 0.0074 0.0060 0.0009 -0.0016 -0.0002 14 FE 4f1- 0.0023 0.0027 0.0000 -0.0002 -0.0065 0.0000 15 H2 1s 0.0663 0.7924 -0.1119 0.0299 -1.2569 -0.0410 16 H2 1s 0.4026 -2.1022 0.0521 -0.0375 2.5942 0.0756 17 O1 2py -0.1629 -0.0286 0.0148 0.5955 0.0284 -0.2056 18 O1 2py 0.1279 0.0804 0.0586 -0.8081 -0.0363 0.2618 19 O1 2py 0.9823 0.0332 0.0490 0.6032 0.2447 0.0724 20 O23 1s -0.0048 0.3061 0.0299 -0.0102 -0.0430 0.0049 21 O23 1s 0.1507 0.1231 0.0286 0.0056 -0.5634 -0.0127 22 O23 2px 0.1945 0.0142 0.0513 0.9299 -0.3044 -0.3032 23 O23 2px -0.1113 -0.5075 -0.1917 -1.2204 0.2060 0.3584 24 O23 2px -0.7853 -0.9760 -0.1522 1.0030 0.7212 0.1444 25 O23 2py 0.0194 -0.0225 0.0942 -0.5260 -0.5520 0.1543 26 O23 2py 0.0520 -0.7315 -0.1809 0.7197 0.3912 -0.2045 27 O23 2py 0.6129 -1.6148 -0.2111 -0.5894 1.6829 -0.0319 28 N1 1s 0.0916 -0.0320 -0.0235 -0.0021 0.0212 0.0018 29 N1 2px -0.1821 0.3899 -1.0136 0.4597 0.0178 1.3376 30 N1 2px 0.7450 -0.0771 0.8355 -0.4931 0.2760 -1.0417 31 N1 2py -0.4475 0.4534 0.0914 -0.2303 -0.7562 -0.7768 32 N1 2py 0.6195 -0.0446 -0.2410 0.2298 1.0155 0.6329 33 N1 2pz -0.3920 0.4377 0.9656 -0.0207 0.8836 -0.0096 34 N1 2pz 0.3334 -0.2352 -0.8972 0.0301 -0.2837 0.0095 35 N2 2py -0.0665 -0.1114 0.9591 0.2460 -0.4244 0.7553 36 N2 2py -0.3345 0.0457 -0.8752 -0.2402 0.2903 -0.6115 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6814 -3.1180 -3.1083 -0.8757 -0.7888 -0.7797 -0.7502 -0.9684 -1.0385 -0.9892 1 FE 1s -0.6132 -0.0007 0.0005 -0.0962 0.0004 -0.0014 -0.0188 0.0022 0.0001 0.0072 2 FE 1s -1.0875 0.0005 0.0003 -0.2027 0.0006 -0.0030 -0.0416 0.0035 0.0004 0.0127 3 FE 1s -0.7208 -0.0075 0.0027 -0.1915 0.0005 -0.0031 -0.0417 0.0111 -0.0006 0.0312 4 FE 1s -0.0267 0.0211 -0.0066 0.1337 0.0397 0.0143 0.5357 -0.0566 0.0031 -0.1674 5 FE 1s 0.0261 0.0197 -0.0057 0.2388 -0.0990 -0.0230 -1.1951 0.0280 -0.0018 0.0887 6 FE 1s 0.0003 0.0052 -0.0016 -0.1007 0.0080 0.0003 0.0745 -0.0029 0.0002 -0.0079 7 FE 2px -0.0001 -0.0503 -0.1497 -0.0003 -0.0171 -0.0099 0.0015 0.0028 -0.0002 -0.0010 8 FE 2px -0.0004 -0.3340 -0.9932 -0.0021 -0.1223 -0.0708 0.0111 0.0202 -0.0013 -0.0073 9 FE 2px -0.0002 -0.1760 -0.5230 -0.0003 -0.0440 -0.0624 0.0047 -0.0085 -0.0045 0.0030 10 FE 2px 0.0000 0.0001 -0.0009 0.0052 0.2054 -0.0426 -0.0143 -0.0946 -0.0086 0.0340 11 FE 2px 0.0001 0.0005 0.0012 -0.0038 0.0520 0.4320 -0.0133 0.1033 0.0225 -0.0372 12 FE 2pz 0.0000 0.1497 -0.0504 -0.0049 0.0012 0.0002 0.0142 0.0003 0.0000 0.0007 13 FE 2pz 0.0002 0.9928 -0.3339 -0.0350 0.0087 0.0016 0.1013 0.0017 -0.0002 0.0047 14 FE 2pz -0.0005 0.5260 -0.1768 -0.0665 0.0089 0.0012 0.0949 -0.0023 0.0002 -0.0067 15 FE 2pz 0.0049 -0.0201 0.0059 0.3821 -0.0597 -0.0095 -0.6441 0.0516 -0.0031 0.1466 16 FE 2pz -0.0058 -0.0098 0.0030 0.2312 -0.0068 0.0025 -0.0226 0.0031 -0.0002 0.0066 17 FE 3d0 -0.0016 0.0003 -0.0001 -0.0360 -0.0061 -0.0036 -0.0974 -0.4298 0.0280 -1.1900 18 FE 3d0 -0.0016 0.0056 -0.0018 -0.0280 -0.0013 -0.0014 -0.0274 -0.1316 0.0092 -0.3633 19 FE 3d0 -0.0039 0.0126 -0.0040 -0.3253 0.0459 0.0067 0.4960 -0.0246 0.0017 -0.0702 20 FE 3d1+ 0.0000 -0.0007 -0.0023 -0.0042 -0.1112 0.1277 0.0056 -0.8419 -0.9001 0.2826 21 FE 3d1+ 0.0001 -0.0008 -0.0021 -0.0028 -0.0565 0.1293 0.0015 -0.2182 -0.2598 0.0727 22 FE 3d1+ 0.0001 -0.0010 -0.0025 -0.0063 -0.0296 0.4313 -0.0073 0.1979 0.0522 -0.0703 23 FE 3d2+ -0.0001 0.0004 0.0011 0.0038 0.1352 -0.0941 -0.0095 0.8408 -0.8769 -0.3249 24 FE 3d2+ -0.0007 0.0002 0.0003 0.0012 0.0689 -0.0915 -0.0040 0.2149 -0.2520 -0.0827 25 FE 3d2+ 0.0002 0.0008 0.0021 0.0005 0.0589 0.0323 -0.0052 -0.0258 0.0144 0.0099 26 FE 4f0 0.0002 0.0004 -0.0002 0.0012 0.0003 0.0013 0.0036 -0.0001 0.0001 -0.0009 27 FE 4f1+ 0.0000 -0.0002 -0.0009 -0.0006 -0.0009 0.0004 0.0005 0.0002 -0.0002 -0.0001 28 FE 4f2+ 0.0000 0.0005 0.0003 0.0007 -0.0029 -0.0008 -0.0003 0.0009 -0.0003 -0.0002 29 FE 4f3+ 0.0001 -0.0005 -0.0003 0.0012 0.0003 0.0000 0.0034 -0.0003 0.0000 -0.0006 30 O1 2pz -0.0007 -0.0033 -0.0032 0.1791 0.4746 -0.0449 0.2378 -0.1305 0.0138 -0.0055 31 O1 2pz 0.0002 -0.0032 -0.0033 0.1462 0.3923 0.0007 0.1925 -0.1234 0.0135 -0.0010 32 O1 2pz -0.0016 0.0021 -0.0015 -0.1789 0.0694 -0.2001 0.3516 -0.0874 -0.0180 -0.0118 33 O23 2pz -0.0012 -0.0028 0.0052 0.3278 -0.4198 0.0677 0.5811 0.0792 -0.0112 -0.1358 34 O23 2pz 0.0003 -0.0023 0.0047 0.2683 -0.3480 0.0177 0.4755 0.0786 -0.0113 -0.1212 35 O23 2pz -0.0030 0.0051 -0.0008 -0.3679 0.0256 0.2155 0.6992 0.0471 0.0207 -0.1027 36 N1 1s -0.0021 0.0020 -0.0023 0.1153 -0.0019 0.1126 -0.1014 0.0243 0.0043 -0.0005 37 N1 2px -0.0001 -0.0014 0.0015 -0.2807 0.0145 -0.2715 0.2507 -0.0675 -0.0216 0.0069 38 N1 2px 0.0005 -0.0005 0.0023 -0.2687 -0.0541 -0.5128 0.2825 -0.1598 -0.0316 0.0303 39 N1 2py -0.0002 -0.0024 0.0029 -0.4863 -0.0028 -0.4866 0.4366 -0.1161 -0.0136 0.0120 40 N1 2py 0.0009 -0.0010 0.0031 -0.4680 0.0283 -0.4485 0.4696 -0.1505 -0.0255 0.0075 41 N1 2pz -0.0002 -0.0017 0.0023 -0.3949 -0.0023 -0.3996 0.3393 -0.0982 -0.0209 -0.0025 42 N1 2pz 0.0017 -0.0042 0.0036 -0.4259 0.0125 -0.4800 0.4282 -0.1583 -0.0316 0.0279 43 N2 1s -0.0011 0.0017 0.0010 0.0593 -0.0135 -0.1136 -0.0461 -0.0204 -0.0046 0.0115 44 N2 2px 0.0000 0.0023 0.0014 0.2890 -0.0711 -0.5627 -0.2284 -0.1180 -0.0236 0.0599 45 N2 2px -0.0006 0.0020 0.0027 0.2796 -0.0825 -0.6527 -0.2466 -0.1852 -0.0395 0.0936 46 N2 2pz 0.0000 -0.0015 -0.0011 -0.2032 0.0539 0.4028 0.1525 0.0802 0.0222 -0.0478 47 N2 2pz 0.0010 -0.0031 -0.0011 -0.2207 0.0505 0.4856 0.1951 0.1450 0.0324 -0.0664 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1797 -0.1374 -0.1046 -0.0342 -0.0261 -0.0017 -0.0009 0.0703 0.0841 0.1361 1 FE 1s -0.0148 0.0000 -0.0098 -0.0006 -0.0064 0.0286 -0.0123 0.1688 -0.0004 -0.0010 2 FE 1s -0.0296 0.0001 -0.0170 -0.0010 0.0008 0.0637 -0.0276 0.3227 -0.0007 -0.0017 3 FE 1s -0.0484 0.0001 -0.0438 -0.0032 -0.0745 0.0756 -0.0323 0.6335 -0.0024 -0.0055 4 FE 1s 0.4294 -0.0016 0.5224 0.0160 0.9595 0.5833 -0.2587 -4.5200 0.0135 0.0367 5 FE 1s -6.6805 -0.0121 -7.7283 0.2646 5.9787 -12.1618 5.3034 1.3955 0.2392 0.3178 6 FE 1s 0.8990 0.0281 -8.2272 0.1087 3.4067 -4.1197 1.7862 0.3117 0.0239 0.0341 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 0.0010 0.0025 -0.0002 -0.0136 -0.0220 8 FE 2px 0.0002 -0.0181 0.0000 -0.0069 0.0003 0.0072 0.0182 -0.0011 -0.0997 -0.1614 9 FE 2px 0.0000 -0.0126 -0.0001 -0.0320 0.0005 -0.0126 -0.0278 -0.0002 -0.0967 -0.1006 10 FE 2px -0.0014 0.1910 0.0005 0.6172 -0.0075 0.2740 0.5937 0.0124 2.3421 1.6493 11 FE 2px -0.0095 4.1447 0.0212 2.3645 -0.0172 0.8226 1.8370 -0.0034 0.8954 -2.5274 12 FE 2pz -0.0050 0.0000 -0.0031 -0.0001 -0.0005 0.0095 -0.0042 0.0123 0.0002 0.0003 13 FE 2pz -0.0362 0.0002 -0.0223 -0.0006 -0.0038 0.0699 -0.0306 0.0903 0.0011 0.0023 14 FE 2pz 0.0228 0.0001 0.0175 0.0005 -0.0098 -0.0753 0.0329 0.0351 0.0014 0.0022 15 FE 2pz -0.3368 -0.0033 -0.2503 -0.0120 -0.0122 1.2935 -0.5676 -1.4925 -0.0460 -0.0709 16 FE 2pz 3.3052 -0.0004 5.0703 -0.1430 -3.2926 7.2846 -3.1719 -0.4929 -0.0744 -0.0939 17 FE 3d0 -0.0348 0.0004 -0.0387 -0.0018 -0.0795 0.0591 -0.0259 -0.0160 0.0003 0.0010 18 FE 3d0 0.0029 0.0000 -0.0069 -0.0002 -0.0437 -0.0162 0.0070 -0.0324 0.0011 0.0009 19 FE 3d0 0.5677 0.0031 0.4845 0.0065 -0.3448 -2.0943 0.9206 0.9414 0.0150 0.0096 20 FE 3d1+ 0.0006 -0.0497 0.0002 0.0532 -0.0005 0.0022 0.0060 -0.0043 -0.0073 -0.0852 21 FE 3d1+ -0.0004 -0.0029 -0.0004 0.0413 -0.0016 0.0019 0.0006 0.0079 -0.0014 0.0487 22 FE 3d1+ -0.0004 -0.6860 -0.0040 -0.5083 0.0114 -0.0872 -0.2026 0.0043 0.0859 0.1071 23 FE 3d2+ 0.0002 0.0075 0.0003 0.0897 -0.0014 -0.0059 -0.0150 -0.0007 -0.0034 0.0602 24 FE 3d2+ 0.0000 -0.0188 -0.0001 0.0286 -0.0005 -0.0027 -0.0075 0.0023 -0.0026 0.0096 25 FE 3d2+ -0.0014 0.4683 0.0033 0.2382 0.0055 0.1426 0.3167 0.0051 0.3184 -1.0754 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0004 0.0007 0.0000 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0007 0.0028 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0007 -0.0008 -0.0019 -0.0004 0.0005 0.0019 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 -0.0004 0.0016 0.0007 -0.0001 30 O1 2pz -0.0283 -0.0588 -0.0014 0.0457 0.0761 0.0926 0.0579 0.0723 0.0547 -0.1204 31 O1 2pz -0.0425 -0.0727 -0.0081 0.0478 0.1216 0.1679 0.0606 0.0653 0.1467 -0.2776 32 O1 2pz 0.4431 -0.5541 0.3779 -0.7477 -0.7569 -1.3204 -0.5350 0.8724 -2.4824 1.0678 33 O23 2pz -0.0567 0.0577 -0.0022 -0.0442 0.1517 0.0751 -0.1303 0.1447 -0.0557 0.1174 34 O23 2pz -0.0854 0.0717 -0.0152 -0.0466 0.2433 0.1863 -0.2157 0.1319 -0.1492 0.2753 35 O23 2pz 0.8781 0.5622 0.7649 0.7181 -1.5103 -1.3751 1.7188 1.7611 2.4440 -1.1426 36 N1 1s -0.0500 -0.0114 -0.0335 0.0051 0.0249 0.1077 -0.0345 0.0981 -0.0205 -0.0940 37 N1 2px 0.0049 0.1108 0.0084 -0.3609 -0.0831 -0.1956 -0.2396 -0.1403 0.3180 -0.0700 38 N1 2px 0.0002 0.0171 0.0052 -1.0699 -0.3038 -0.6122 -0.7378 -0.6593 1.5234 -0.0161 39 N1 2py 0.0101 -0.0927 0.0147 0.2485 -0.1583 -0.1656 -0.0348 -0.2411 -0.1050 0.0355 40 N1 2py 0.0043 -0.2813 0.0125 0.8064 -0.5655 -0.5012 -0.0468 -1.1274 -0.2032 0.6024 41 N1 2pz 0.1222 -0.0138 0.1824 -0.1606 0.3261 -0.2022 0.2987 -0.0755 -0.0777 0.0953 42 N1 2pz 0.0108 -0.0960 0.1703 -0.4291 0.9311 -0.4217 0.8831 -0.5658 -0.2140 1.0710 43 N2 1s -0.0252 0.0116 -0.0168 -0.0064 0.0123 0.0472 -0.0334 0.0495 0.0194 0.0932 44 N2 2px -0.0053 -0.0248 -0.0084 0.0352 0.0879 -0.0191 -0.2481 0.1402 0.0664 -0.0056 45 N2 2px -0.0005 -0.2358 -0.0071 0.1700 0.3154 -0.0276 -0.7235 0.6627 0.5855 0.5260 46 N2 2pz 0.0619 0.0122 0.0925 0.1722 0.1600 -0.2155 -0.1178 -0.0368 0.0769 -0.0943 47 N2 2pz 0.0071 0.0911 0.0891 0.4620 0.4600 -0.5916 -0.4466 -0.2835 0.2002 -1.0812 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1695 0.2085 0.2654 0.3377 0.3437 0.7403 0.7862 0.9666 1.2043 1.2165 1 FE 1s -0.0454 0.0457 -0.0005 0.1467 0.0432 -0.0002 0.0108 -0.0003 0.0313 0.1187 2 FE 1s -0.1047 0.0545 -0.0010 0.2864 0.0851 0.0011 -0.0772 0.0016 0.0866 0.3222 3 FE 1s -0.0978 0.3243 -0.0010 0.5818 0.1689 -0.0082 0.4916 -0.0081 0.0497 0.2093 4 FE 1s -0.6176 -3.9019 0.0068 -3.5025 -1.0149 0.0702 -3.7006 0.0362 -0.5320 -2.1461 5 FE 1s -27.0473 29.6708 -0.1262 -5.6514 -1.8408 -0.2200 9.9748 -0.0723 -1.4131 -4.9418 6 FE 1s -2.2175 1.4011 -0.0103 -0.9886 -0.3011 0.0027 -0.2607 0.0037 0.0769 0.3629 7 FE 2px -0.0001 -0.0001 -0.0091 0.0095 -0.0319 -0.0261 -0.0004 0.0058 -0.0046 0.0011 8 FE 2px -0.0005 -0.0006 -0.0670 0.0702 -0.2360 -0.1969 -0.0032 0.0441 -0.0348 0.0083 9 FE 2px -0.0011 0.0002 -0.0820 0.0604 -0.2133 0.1105 -0.0004 -0.0051 0.0772 -0.0191 10 FE 2px 0.0111 0.0052 1.6222 -1.2718 4.3689 -0.8219 -0.0050 -0.4957 -0.4490 0.1026 11 FE 2px -0.0164 0.0121 0.8734 -0.5326 1.7509 1.2191 0.0304 0.0851 0.3632 -0.0935 12 FE 2pz -0.0114 0.0123 -0.0001 -0.0235 -0.0067 0.0010 -0.0402 0.0002 -0.0017 -0.0059 13 FE 2pz -0.0833 0.0903 -0.0005 -0.1735 -0.0495 0.0074 -0.3030 0.0015 -0.0126 -0.0447 14 FE 2pz -0.1573 0.0341 -0.0019 -0.2770 -0.0838 -0.0035 0.0903 -0.0003 -0.0433 -0.1645 15 FE 2pz 4.8279 0.7142 0.0358 6.5753 1.9428 -0.0317 1.9362 -0.0122 0.9512 3.6471 16 FE 2pz 7.3459 -6.7211 0.0317 1.9461 0.6152 0.0143 -0.5512 0.0063 0.1882 0.5547 17 FE 3d0 0.0196 0.1122 0.0000 -0.1864 -0.0556 0.0000 -0.1393 0.0045 0.1805 0.6682 18 FE 3d0 -0.0129 0.1515 -0.0003 -0.0452 -0.0127 0.0005 0.2833 -0.0083 -0.5111 -1.8953 19 FE 3d0 -2.5281 -8.2073 -0.0050 -2.0467 -0.5773 0.0778 -3.9744 0.0294 0.1443 0.3723 20 FE 3d1+ 0.0005 -0.0012 -0.1208 -0.0059 0.0039 0.2384 0.0042 -0.3557 -0.7078 0.1824 21 FE 3d1+ -0.0008 0.0029 -0.0699 -0.0170 0.0945 -0.8055 -0.0159 0.7990 1.6271 -0.4170 22 FE 3d1+ 0.0034 -0.0151 3.0938 1.2954 -4.4787 1.6173 0.0254 -1.3205 -0.5614 0.1536 23 FE 3d2+ 0.0011 -0.0006 -0.1431 -0.0051 0.0157 -0.1380 -0.0060 -0.7407 0.3204 -0.0794 24 FE 3d2+ -0.0007 0.0002 -0.1711 0.0048 -0.0004 0.4762 0.0172 1.6312 -0.7122 0.1741 25 FE 3d2+ -0.0192 0.0050 4.9919 -0.1254 0.3257 0.0724 -0.0010 -2.0367 -0.0781 0.0185 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0032 -0.0018 0.0004 -0.0038 0.0000 -0.0040 -0.0175 27 FE 4f1+ 0.0008 -0.0003 0.0015 0.0020 -0.0061 0.0012 -0.0002 0.0020 0.0093 -0.0022 28 FE 4f2+ -0.0003 0.0002 0.0023 -0.0014 0.0064 -0.0019 0.0003 -0.0005 -0.0046 0.0011 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0051 0.0020 -0.0003 0.0003 0.0004 0.0025 0.0096 30 O1 2pz -0.0832 -0.0036 -0.0815 0.1887 -0.1130 -0.0621 0.0079 -0.0843 0.1656 -0.1812 31 O1 2pz -0.1983 -0.0318 -0.2129 0.4820 -0.3942 -0.0539 0.1837 0.0406 0.3004 0.2600 32 O1 2pz 1.9255 -4.2286 -2.1805 -0.1904 -0.3713 -0.5007 -2.2552 0.7702 0.1654 0.4642 33 O23 2pz -0.1656 -0.0062 0.0802 0.2402 0.2372 0.0628 0.0227 0.0775 -0.2631 -0.1945 34 O23 2pz -0.4015 -0.0615 0.2141 0.5310 0.6938 0.0438 0.3756 -0.0389 -0.0639 0.6576 35 O23 2pz 3.8567 -8.4556 2.2046 -0.6888 0.1728 0.6439 -4.4713 -0.7321 0.2483 0.9751 36 N1 1s 0.0367 -0.0387 0.0044 -0.0531 0.0668 -0.1226 -0.1577 0.0003 -0.0291 -0.0087 37 N1 2px -0.0150 -0.1317 -0.1296 -0.1585 0.0658 0.0219 0.5702 0.1639 0.2395 0.2036 38 N1 2px 0.0221 -1.3093 -2.2648 0.4169 0.5318 -1.0761 -1.1060 0.4430 0.1856 0.1422 39 N1 2py -0.0289 -0.2282 0.1393 -0.2279 -0.0585 0.6911 1.0001 -0.2661 0.4070 0.3841 40 N1 2py 0.0130 -2.2681 2.4005 0.9922 -0.1059 -0.6897 -1.8918 -0.5903 -0.0770 0.3195 41 N1 2pz 0.2398 0.0117 -0.0928 -0.1869 0.0513 0.4860 0.5711 0.1380 0.1550 -0.7343 42 N1 2pz 2.3603 1.9826 -0.9636 0.2279 0.9526 -1.0051 -0.9300 0.1492 0.0066 0.4926 43 N2 1s 0.0196 -0.0201 -0.0046 0.0071 -0.0792 0.1280 -0.0748 0.0002 0.0222 -0.0135 44 N2 2px 0.0158 0.1325 0.0568 0.1099 0.0985 0.6504 -0.5552 -0.1465 0.2837 -0.3498 45 N2 2px -0.0046 1.3048 0.9287 -0.4665 -0.2938 -1.2074 1.0564 -0.3081 -0.1316 -0.1427 46 N2 2pz 0.1200 0.0052 0.0928 -0.0496 -0.1219 -0.5053 0.2677 -0.1411 -0.3718 -0.2554 47 N2 2pz 1.1686 0.9911 0.9766 0.4556 -0.7519 1.0393 -0.4336 -0.1452 0.1280 0.2214 Orbital 31 32 33 Energy 1.2803 1.2925 1.2977 1 FE 1s 0.0045 -0.0694 0.0019 2 FE 1s 0.0109 -0.1613 0.0038 3 FE 1s 0.0160 -0.2566 0.0094 4 FE 1s -0.0685 1.1480 -0.0346 5 FE 1s -0.2160 3.2977 -0.0609 6 FE 1s -0.0615 0.8376 -0.0325 7 FE 2px -0.0024 -0.0004 -0.0042 8 FE 2px -0.0185 -0.0029 -0.0326 9 FE 2px 0.0262 0.0046 0.0608 10 FE 2px -0.0251 0.0003 -0.2215 11 FE 2px -0.5444 -0.0535 -0.4723 12 FE 2pz 0.0002 -0.0009 0.0002 13 FE 2pz 0.0013 -0.0072 0.0017 14 FE 2pz -0.0103 0.1463 -0.0053 15 FE 2pz 0.1223 -1.9355 0.0512 16 FE 2pz 0.1203 -1.7049 0.0541 17 FE 3d0 0.0253 -0.3915 0.0087 18 FE 3d0 -0.0712 1.1106 -0.0250 19 FE 3d0 0.1149 -1.5860 0.0511 20 FE 3d1+ -0.1397 -0.0238 -0.0220 21 FE 3d1+ 0.4226 0.0641 0.1643 22 FE 3d1+ -1.7033 -0.1364 0.2509 23 FE 3d2+ -0.1425 -0.0041 0.0571 24 FE 3d2+ 0.3180 0.0071 -0.2426 25 FE 3d2+ -1.9652 -0.1386 0.0922 26 FE 4f0 -0.0010 0.0087 -0.0006 27 FE 4f1+ 0.0021 0.0006 -0.0027 28 FE 4f2+ 0.0009 -0.0004 -0.0009 29 FE 4f3+ 0.0013 -0.0060 0.0007 30 O1 2pz -0.0852 0.1759 -0.1500 31 O1 2pz 0.1890 -0.4258 0.3560 32 O1 2pz 0.6901 -0.0303 -0.5197 33 O23 2pz 0.0456 0.3571 0.1272 34 O23 2pz -0.0940 -0.9018 -0.3027 35 O23 2pz -0.6836 -0.1681 0.5025 36 N1 1s 0.0098 0.0326 0.0152 37 N1 2px -1.0256 0.1795 -1.4283 38 N1 2px 1.6093 -0.2743 1.4507 39 N1 2py 0.9894 0.6104 0.1408 40 N1 2py -1.2973 -0.8703 -0.0164 41 N1 2pz -0.5731 -1.2285 0.6546 42 N1 2pz 0.7806 1.9436 -0.5523 43 N2 1s -0.0131 0.0144 -0.0168 44 N2 2px 0.4118 -0.2919 -0.5526 45 N2 2px -0.4143 0.4440 0.6663 46 N2 2pz 0.7075 -0.5840 -0.5814 47 N2 2pz -0.9895 0.8959 0.4414 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1110 -0.7820 -0.7716 -1.0526 -0.9791 -0.1376 -0.0347 -0.0006 0.0111 0.0842 1 FE 2py 0.1581 0.0198 0.0009 0.0000 -0.0025 -0.0025 -0.0009 -0.0028 -0.0001 0.0140 2 FE 2py 1.0485 0.1420 0.0062 -0.0002 -0.0184 -0.0182 -0.0068 -0.0203 -0.0005 0.1023 3 FE 2py 0.5513 0.0703 -0.0298 0.0051 0.0088 -0.0127 -0.0319 0.0299 0.0011 0.0984 4 FE 2py 0.0001 -0.1569 -0.1486 0.0125 0.0890 0.1941 0.6129 -0.6413 -0.0218 -2.3778 5 FE 2py -0.0014 -0.2744 0.3420 -0.0255 -0.0976 4.1402 2.3754 -2.0130 -0.0619 -0.8797 6 FE 3d2- 0.0011 0.0465 0.1145 -0.8343 0.9574 -0.0075 -0.0850 -0.0162 0.0003 -0.0022 7 FE 3d2- 0.0003 0.0036 0.1030 -0.2301 0.2366 0.0191 -0.0294 -0.0088 0.0003 -0.0029 8 FE 3d2- 0.0024 0.0682 0.0048 0.0154 -0.0273 -0.4693 -0.2322 0.3552 0.0085 0.3108 9 FE 3d1- 0.0014 0.0212 0.1330 0.9517 0.8498 -0.0474 0.0504 -0.0062 -0.0007 0.0074 10 FE 3d1- 0.0018 -0.0226 0.1302 0.2605 0.2101 -0.0023 0.0414 -0.0009 -0.0004 0.0003 11 FE 3d1- 0.0030 -0.2012 0.3890 -0.0619 -0.1887 -0.6842 -0.5197 0.2169 0.0111 -0.0757 12 FE 4f3- -0.0019 -0.0004 0.0006 -0.0001 -0.0002 0.0005 0.0009 -0.0004 -0.0034 -0.0020 13 FE 4f2- 0.0005 -0.0027 -0.0011 -0.0003 0.0010 -0.0009 0.0025 -0.0015 0.0003 -0.0004 14 FE 4f1- -0.0006 0.0006 0.0007 0.0002 -0.0002 -0.0001 -0.0010 -0.0017 -0.0001 -0.0001 15 O23 2pz -0.0067 0.6252 0.5074 0.0065 -0.1797 0.1006 -0.0773 0.1546 0.0044 0.0928 16 O23 2pz -0.0066 0.5526 0.3659 0.0072 -0.1751 0.1255 -0.0811 0.2133 0.0064 0.2490 17 O23 2pz -0.0017 -0.1348 0.3415 -0.0397 -0.1198 0.9690 1.2625 -1.7600 -0.0585 -4.2680 18 N1 1s 0.0026 -0.1166 0.1597 -0.0089 -0.0344 -0.0203 0.0106 -0.0208 -0.0008 0.0358 19 N1 2px -0.0020 0.2999 -0.3940 0.0185 0.0999 -0.0926 0.2449 0.1075 -0.4460 0.1058 20 N1 2px -0.0027 0.2552 -0.3794 0.0307 0.1282 -0.2819 0.7956 0.2742 -1.4950 0.1975 21 N1 2py -0.0032 0.5004 -0.6825 0.0444 0.1725 0.0050 -0.0741 0.4076 0.2658 -0.1946 22 N1 2py -0.0051 0.6356 -0.8366 0.0727 0.2918 -0.3045 -0.1363 1.1946 0.8850 -1.2962 23 N1 2pz -0.0028 0.4238 -0.5608 0.0419 0.1387 -0.0213 -0.2895 -0.3354 -0.0032 0.1308 24 N1 2pz -0.0038 0.4866 -0.6921 0.0647 0.2440 -0.1603 -0.7726 -1.1125 -0.0113 0.3286 25 N2 2py 0.0001 -0.0093 -0.0002 0.0062 -0.0003 0.0832 -0.2555 0.1253 -0.2550 -0.1866 26 N2 2py -0.0003 0.0972 -0.0901 0.0098 0.0349 0.0930 -0.7763 0.4079 -0.8553 -0.8098 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1359 0.2646 0.3420 0.7408 0.9704 1.2071 1.2521 1.2803 1.2980 1 FE 2py 0.0220 0.0091 0.0333 -0.0262 -0.0056 -0.0048 -0.0001 -0.0026 0.0041 2 FE 2py 0.1615 0.0668 0.2461 -0.1972 -0.0424 -0.0365 -0.0007 -0.0200 0.0313 3 FE 2py 0.1003 0.0811 0.2201 0.1111 0.0040 0.0805 0.0012 0.0285 -0.0583 4 FE 2py -1.6484 -1.6143 -4.5403 -0.8219 0.4993 -0.4596 -0.0007 -0.0249 0.2055 5 FE 2py 2.5242 -0.8695 -1.8394 1.2174 -0.1000 0.3655 -0.0193 -0.5787 0.4411 6 FE 3d2- 0.0582 -0.1368 0.0161 0.1327 -0.7277 -0.3352 0.0023 0.1431 0.0644 7 FE 3d2- 0.0095 -0.1737 -0.0026 -0.4690 1.6244 0.7543 -0.0039 -0.3168 -0.2586 8 FE 3d2- -1.0740 4.9965 0.3632 -0.0822 -2.0226 0.0793 0.0432 1.9610 0.2115 9 FE 3d1- 0.0824 0.1169 -0.0057 0.2370 0.3601 -0.7197 -0.0043 -0.1329 0.0131 10 FE 3d1- -0.0498 0.0699 -0.0930 -0.8103 -0.8189 1.6771 0.0135 0.4161 -0.1361 11 FE 3d1- -0.0819 -3.1032 4.6562 1.6270 1.3138 -0.5848 -0.0381 -1.6905 -0.3434 12 FE 4f3- 0.0017 -0.0023 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0014 -0.0008 13 FE 4f2- 0.0020 0.0016 0.0065 0.0019 -0.0003 0.0049 -0.0003 -0.0012 -0.0015 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0025 0.0090 0.0000 0.0020 0.0020 15 O23 2pz -0.2074 -0.1386 -0.2767 0.1066 -0.1386 -0.3555 0.0046 0.1399 -0.2326 16 O23 2pz -0.4889 -0.3698 -0.8951 0.0892 0.0730 -0.4003 -0.0119 -0.2958 0.5549 17 O23 2pz 1.9358 -3.7895 -0.5606 0.9562 1.2969 -0.0495 -0.0153 -1.1404 -0.9554 18 N1 1s 0.1609 -0.0077 -0.1365 -0.2186 0.0018 -0.0435 0.0010 0.0231 -0.0270 19 N1 2px -0.0374 -0.1410 -0.0104 0.7161 0.2591 0.3240 -1.3761 1.0678 -0.1197 20 N1 2px -0.6140 -2.3947 0.3900 -0.7282 0.6008 -0.1818 0.9679 -1.3765 -0.0272 21 N1 2py 0.0332 -0.0328 -0.1207 0.8604 0.1297 0.5408 0.7956 0.0827 1.2482 22 N1 2py -0.6723 -0.4907 0.0701 -1.9439 0.2667 -0.0560 -0.5555 0.1177 -1.3938 23 N1 2pz -0.1681 0.1610 -0.1777 0.8632 -0.2568 0.5202 -0.0098 -1.0882 -1.1165 24 N1 2pz -1.8829 1.6897 -1.4604 -1.7835 -0.2384 -0.1308 0.0249 1.5464 0.9177 25 N2 2py 0.0473 0.1054 -0.0514 -0.1903 -0.1602 -0.0070 -0.8379 -0.8272 0.6958 26 N2 2py 0.1898 1.8266 -0.3018 -0.3404 -0.3861 0.1273 0.6145 1.2115 -0.6510 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 4 2u2 uu uu0 uu -0.404428 0.163562 6 2u2 uu 0uu uu -0.125833 0.015834 7 u22 uu uu0 uu 0.077222 0.005963 9 u22 uu 0uu uu -0.322225 0.103829 17 uu2 2u uuu u0 0.320173 0.102511 18 uu2 2u uuu 0u -0.055436 0.003073 23 uu2 u2 uuu u0 -0.071770 0.005151 24 uu2 u2 uuu 0u -0.313729 0.098426 44 uud uu u2u uu 0.290684 0.084497 46 u02 uu 2uu uu 0.297234 0.088348 47 u02 uu u2u uu 0.068642 0.004712 48 u02 uu uu2 uu -0.083340 0.006946 49 0u2 uu 2uu uu -0.070667 0.004994 51 0u2 uu uu2 uu -0.274316 0.075249 53 uuu du u2u uu 0.073316 0.005375 56 uuu ud u2u uu -0.054050 0.002921 65 uu2 u0 uuu 2u -0.327162 0.107035 66 uu2 u0 uuu u2 0.058504 0.003423 71 uu2 0u uuu 2u 0.069432 0.004821 72 uu2 0u uuu u2 0.317051 0.100521 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 3727.11 7985.60 Integral section 0.00 0.00 Orbital transfm. 0.08 0.08 3-part. density 2.18 2.35 Integral section 0.14 0.37 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 247 248 249 248 Cond nr: .13E+11 .18E+11 .66E+10 .93E+10 CPU sec: 114.1 109.4 115.6 111.5 450.5 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .38E+07 .60E+04 .49E+05 .70E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 21. 15. .60E+03 15. CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .36E+08 .89E+07 .54E+08 .77E+07 CPU sec: 116.8 97.7 108.5 99.0 422.0 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .84E+06 .20E+05 .53E+05 .90E+04 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 1.2 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.1 1.0 1.2 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .23E+06 .39E+04 .25E+05 .20E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.7 1.6 1.6 1.6 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.6 1.0 1.2 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.6 1.0 1.2 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 231.3 207.4 224.5 210.8 874.0 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238212 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.019457-0.048682-0.071920-0.228009-0.128395-0.103420-0.177672-0.584341-1.322982 0.010931 2 0.019283-0.048911-0.072302-0.227629-0.128636-0.103683-0.177802-0.584628-1.324307 0.002344 3 0.019293-0.048903-0.072332-0.227625-0.128610-0.103696-0.177814-0.584605-1.324292 0.000674 4 0.019306-0.048886-0.072318-0.227650-0.128602-0.103698-0.177806-0.584591-1.324245 0.000139 5 0.019303-0.048889-0.072321-0.227646-0.128603-0.103697-0.177807-0.584593-1.324253 0.000056 6 0.019304-0.048887-0.072320-0.227649-0.128602-0.103698-0.177806-0.584592-1.324250 0.000012 7 0.019304-0.048888-0.072320-0.227648-0.128603-0.103697-0.177806-0.584592-1.324250 0.000001 8 0.019304-0.048888-0.072320-0.227648-0.128603-0.103697-0.177806-0.584592-1.324250 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00309248 0.00446369 0.00736812 0.00437996 0.01930425 VJTIP -0.00014920 -0.00003606 -0.00008082 -0.00003040 -0.00029648 VJTIM -0.00820000 -0.01633169 -0.00793453 -0.01612496 -0.04859118 ATVX -0.03692529 -0.01007998 -0.01560712 -0.00970782 -0.07232022 AIVX -0.05193233 -0.03993043 -0.09602313 -0.03976255 -0.22764843 VJAIP -0.01579463 -0.01634753 -0.02397619 -0.01503476 -0.07115311 VJAIM -0.01302326 -0.01342591 -0.01878640 -0.01221395 -0.05744953 BVATP -0.00697312 -0.00223641 -0.00677180 -0.00223800 -0.01821933 BVATM -0.01681427 -0.02600363 -0.01667568 -0.02598456 -0.08547814 BJATP -0.03033223 -0.01498335 -0.02302796 -0.01460952 -0.08295305 BJATM -0.03520714 -0.01659240 -0.02675719 -0.01629650 -0.09485323 BJAIP -0.16315778 -0.09371632 -0.09022944 -0.04962671 -0.39673025 BJAIM -0.03396467 -0.04762945 -0.05431190 -0.05195556 -0.18786158 Summed: -0.40938144 -0.29284947 -0.37281403 -0.24920534 -1.32425028 Reference energy: -303.5179243244 E2 (Non-variational): -1.3242502780 Shift correction: -0.0213142115 E2 (Variational): -1.3455644894 Total energy: -304.8634888138 Residual norm: 0.0000000647 Reference weight: 0.71017 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1760176887 One Inactive Excited: -0.3861504667 Two Inactive Excited: -0.7620821225 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 -0.06087628 -0.00000410 -0.00000158 0.00000000 VJTU 1 Mu1.0002 In1.004 -0.00741199 0.00001388 0.00000066 0.00000000 VJTU 1 Mu1.0003 In1.004 0.00056285 0.00015782 -0.00000060 0.00000000 VJTU 1 Mu1.0004 In1.004 0.01172726 -0.00002269 0.00000177 0.00000000 VJTU 1 Mu1.0005 In1.004 0.01451033 -0.00000406 0.00000045 0.00000000 VJTU 1 Mu1.0006 In1.004 0.02273766 -0.00009514 0.00001333 0.00000000 VJTU 1 Mu1.0007 In1.004 0.03699122 0.00001591 -0.00000284 0.00000000 VJTU 1 Mu1.0008 In1.004 0.05001525 -0.00002163 0.00001513 0.00000000 VJTU 1 Mu1.0009 In1.004 0.06899727 0.00001451 -0.00000548 0.00000000 VJTU 1 Mu1.0010 In1.004 0.07186374 0.00000737 -0.00000090 0.00000000 VJTU 1 Mu1.0011 In1.004 0.07703995 -0.00000274 0.00000116 0.00000000 VJTU 1 Mu1.0012 In1.004 0.08158771 0.00000921 -0.00000529 0.00000000 VJTU 1 Mu1.0013 In1.004 0.08242072 0.00000241 0.00000038 0.00000000 VJTU 1 Mu1.0014 In1.004 0.09547227 -0.00000073 0.00000009 0.00000000 VJTU 1 Mu1.0015 In1.004 0.15695800 0.00000364 -0.00000317 0.00000000 VJTU 1 Mu1.0016 In1.004 0.17008070 0.00001867 -0.00001576 0.00000000 VJTU 1 Mu1.0017 In1.004 0.17855933 0.00000170 -0.00000137 0.00000000 VJTU 1 Mu1.0018 In1.004 0.18299842 -0.00000017 0.00000032 0.00000000 VJTU 1 Mu1.0019 In1.004 0.19086761 -0.00000678 -0.00000001 0.00000000 VJTU 1 Mu1.0020 In1.004 0.19809674 -0.00000181 0.00000264 0.00000000 VJTU 1 Mu1.0021 In1.004 0.21634023 0.00001933 -0.00001750 0.00000000 VJTU 1 Mu1.0022 In1.004 0.21923741 0.00001993 -0.00001960 0.00000000 VJTU 1 Mu1.0023 In1.004 0.22245033 0.00041800 -0.00043515 -0.00000018 VJTU 1 Mu1.0024 In1.004 0.22268983 -0.00008380 0.00009325 -0.00000001 VJTU 1 Mu1.0025 In1.004 0.22667976 -0.00002803 0.00002366 0.00000000 VJTU 1 Mu1.0026 In1.004 0.23032750 0.00000755 -0.00000687 0.00000000 VJTU 1 Mu1.0027 In1.004 0.23156964 -0.00002013 0.00002652 0.00000000 VJTU 1 Mu1.0028 In1.004 0.23431713 0.00004346 -0.00005022 0.00000000 VJTU 1 Mu1.0029 In1.004 0.23448872 0.00004104 -0.00004442 0.00000000 VJTU 1 Mu1.0030 In1.004 0.23861775 0.00024398 -0.00027054 -0.00000007 VJTU 1 Mu1.0031 In1.004 0.23912257 -0.00014578 0.00015343 -0.00000002 VJTU 1 Mu1.0032 In1.004 0.24021929 -0.00006661 0.00008334 -0.00000001 VJTU 1 Mu1.0033 In1.004 0.24076480 -0.00001275 0.00002096 0.00000000 VJTU 1 Mu1.0034 In1.004 0.24292930 0.00020807 -0.00022267 -0.00000005 VJTU 1 Mu1.0035 In1.004 0.24317760 0.00024211 -0.00032276 -0.00000008 VJTU 1 Mu1.0036 In1.004 0.24323615 0.00081590 -0.00079828 -0.00000065 VJTU 1 Mu1.0037 In1.004 0.24323858 -0.00098600 0.00124953 -0.00000123 VJTU 1 Mu1.0038 In1.004 0.24324508 -0.00164192 0.00182473 -0.00000300 VJTU 1 Mu1.0039 In1.004 0.24331769 -0.00020781 0.00026047 -0.00000005 VJTU 1 Mu1.0040 In1.004 0.24343756 -0.00002337 -0.00000240 0.00000000 VJTU 1 Mu1.0041 In1.004 0.24390835 -0.00000379 0.00000548 0.00000000 VJTU 1 Mu1.0042 In1.004 0.24415221 0.00001694 -0.00002783 0.00000000 VJTU 1 Mu1.0043 In1.004 0.24600510 -0.00006427 0.00006755 0.00000000 VJTU 1 Mu1.0044 In1.004 0.24637770 -0.00007009 0.00007675 -0.00000001 VJTU 1 Mu1.0045 In1.004 0.24800488 0.00010284 -0.00011546 -0.00000001 VJTU 1 Mu1.0046 In1.004 0.24866099 0.00000567 -0.00000882 0.00000000 VJTU 1 Mu1.0047 In1.004 0.24993585 -0.00000019 0.00000278 0.00000000 VJTU 1 Mu1.0048 In1.004 0.25059405 0.00028469 -0.00032728 -0.00000009 VJTU 1 Mu1.0049 In1.004 0.25124512 0.00006243 -0.00007083 0.00000000 VJTU 1 Mu1.0050 In1.004 0.25204855 0.00002920 -0.00003211 0.00000000 VJTU 1 Mu1.0051 In1.004 0.25377728 0.00002980 -0.00003508 0.00000000 VJTU 1 Mu1.0052 In1.004 0.25806882 -0.00000819 0.00000770 0.00000000 VJTU 1 Mu1.0053 In1.004 0.25956508 0.00007879 -0.00009429 -0.00000001 VJTU 1 Mu1.0054 In1.004 0.25977333 -0.00007318 0.00008960 -0.00000001 VJTU 1 Mu1.0055 In1.004 0.26076917 0.00001179 -0.00001008 0.00000000 VJTU 1 Mu1.0056 In1.004 0.26299219 -0.00001549 0.00002531 0.00000000 VJTU 1 Mu1.0057 In1.004 0.26402907 0.00052384 -0.00065680 -0.00000034 VJTU 1 Mu1.0058 In1.004 0.26568889 0.00003793 -0.00005110 0.00000000 VJTU 1 Mu1.0059 In1.004 0.26607271 0.00001142 -0.00000782 0.00000000 VJTU 1 Mu1.0060 In1.004 0.27020793 -0.00003343 0.00004327 0.00000000 VJTU 1 Mu1.0061 In1.004 0.27127406 0.00010201 -0.00012385 -0.00000001 VJTU 1 Mu1.0062 In1.004 0.27464565 -0.00006369 0.00007676 0.00000000 VJTU 1 Mu1.0063 In1.004 0.27507766 0.00008399 -0.00009733 -0.00000001 VJTU 1 Mu1.0064 In1.004 0.28295859 -0.00005878 0.00006247 0.00000000 VJTU 1 Mu1.0065 In1.004 0.28373100 0.00017917 -0.00022312 -0.00000004 VJTU 1 Mu1.0066 In1.004 0.28716589 0.00018542 -0.00022997 -0.00000004 VJTU 1 Mu1.0067 In1.004 0.29010724 -0.00156715 0.00188405 -0.00000295 VJTU 1 Mu1.0068 In1.004 0.29103710 -0.00025225 0.00028753 -0.00000007 VJTU 1 Mu1.0069 In1.004 0.29159728 0.00151053 -0.00180555 -0.00000273 VJTU 1 Mu1.0070 In1.004 0.29231281 0.00025017 -0.00029537 -0.00000007 VJTU 1 Mu1.0071 In1.004 0.29249398 -0.00009255 0.00012004 -0.00000001 VJTU 1 Mu1.0072 In1.004 0.29250889 -0.00007335 0.00007731 -0.00000001 VJTU 1 Mu1.0073 In1.004 0.29251685 0.00004861 -0.00006829 0.00000000 VJTU 1 Mu1.0074 In1.004 0.29255746 0.00015734 -0.00017688 -0.00000003 VJTU 1 Mu1.0075 In1.004 0.29286855 0.00015159 -0.00019467 -0.00000003 VJTU 1 Mu1.0076 In1.004 0.29292487 0.00023915 -0.00028307 -0.00000007 VJTU 1 Mu1.0077 In1.004 0.29370827 -0.00022926 0.00027562 -0.00000006 VJTU 1 Mu1.0078 In1.004 0.29560368 -0.00004991 0.00006783 0.00000000 VJTU 1 Mu1.0079 In1.004 0.29664084 0.00014158 -0.00016879 -0.00000002 VJTU 1 Mu1.0080 In1.004 0.29857525 0.00001365 -0.00002004 0.00000000 VJTU 1 Mu1.0081 In1.004 0.29906525 -0.00005044 0.00009225 0.00000000 VJTU 1 Mu1.0082 In1.004 0.29915032 -0.00005051 0.00005566 0.00000000 VJTU 1 Mu1.0001 In1.005 -0.07821482 -0.00000783 -0.00000332 0.00000000 VJTU 1 Mu1.0002 In1.005 -0.02475052 0.00001809 0.00000282 0.00000000 VJTU 1 Mu1.0003 In1.005 -0.01677569 -0.00017270 -0.00001848 0.00000000 VJTU 1 Mu1.0004 In1.005 -0.00561127 -0.00013277 -0.00000482 0.00000000 VJTU 1 Mu1.0005 In1.005 -0.00282820 -0.00004273 -0.00000080 0.00000000 VJTU 1 Mu1.0006 In1.005 0.00539912 -0.00003341 0.00000120 0.00000000 VJTU 1 Mu1.0007 In1.005 0.01965268 0.00002553 -0.00000187 0.00000000 VJTU 1 Mu1.0008 In1.005 0.03267672 0.00001097 0.00001226 0.00000000 VJTU 1 Mu1.0009 In1.005 0.05165873 0.00000678 -0.00000056 0.00000000 VJTU 1 Mu1.0010 In1.005 0.05452520 -0.00002690 0.00001580 0.00000000 VJTU 1 Mu1.0011 In1.005 0.05970141 -0.00000848 0.00000357 0.00000000 VJTU 1 Mu1.0012 In1.005 0.06424917 -0.00004708 0.00001818 0.00000000 VJTU 1 Mu1.0013 In1.005 0.06508219 0.00014937 -0.00005977 -0.00000001 VJTU 1 Mu1.0014 In1.005 0.07813374 -0.00001409 0.00000835 0.00000000 VJTU 1 Mu1.0015 In1.005 0.13961947 0.00001346 -0.00001178 0.00000000 VJTU 1 Mu1.0016 In1.005 0.15274217 -0.00000163 -0.00000271 0.00000000 VJTU 1 Mu1.0017 In1.005 0.16122080 0.00000326 -0.00000369 0.00000000 VJTU 1 Mu1.0018 In1.005 0.16565988 -0.00000418 0.00000388 0.00000000 VJTU 1 Mu1.0019 In1.005 0.17352907 0.00000342 -0.00000348 0.00000000 VJTU 1 Mu1.0020 In1.005 0.18075821 -0.00000719 0.00000697 0.00000000 VJTU 1 Mu1.0021 In1.005 0.19900169 0.00003571 -0.00002688 0.00000000 VJTU 1 Mu1.0022 In1.005 0.20189887 -0.00001219 0.00001074 0.00000000 VJTU 1 Mu1.0023 In1.005 0.20511179 0.00019532 -0.00020179 -0.00000004 VJTU 1 Mu1.0024 In1.005 0.20535130 -0.00008109 0.00010024 -0.00000001 VJTU 1 Mu1.0025 In1.005 0.20934123 0.00002293 -0.00004952 0.00000000 VJTU 1 Mu1.0026 In1.005 0.21298896 0.00001143 -0.00000256 0.00000000 VJTU 1 Mu1.0027 In1.005 0.21423110 -0.00004060 0.00006250 0.00000000 VJTU 1 Mu1.0028 In1.005 0.21697859 0.00001505 -0.00002377 0.00000000 VJTU 1 Mu1.0029 In1.005 0.21715018 0.00002817 -0.00003225 0.00000000 VJTU 1 Mu1.0030 In1.005 0.22127921 0.00008799 -0.00010520 -0.00000001 VJTU 1 Mu1.0031 In1.005 0.22178403 -0.00006132 0.00004889 0.00000000 VJTU 1 Mu1.0032 In1.005 0.22288075 0.00000807 0.00001637 0.00000000 VJTU 1 Mu1.0033 In1.005 0.22342626 0.00002757 -0.00001363 0.00000000 VJTU 1 Mu1.0034 In1.005 0.22559076 -0.00008228 0.00007777 -0.00000001 VJTU 1 Mu1.0035 In1.005 0.22583906 0.00045289 -0.00053518 -0.00000024 VJTU 1 Mu1.0036 In1.005 0.22589761 -0.00009727 0.00014788 -0.00000001 VJTU 1 Mu1.0037 In1.005 0.22590005 0.00047143 -0.00048513 -0.00000023 VJTU 1 Mu1.0038 In1.005 0.22590654 -0.00061136 0.00068523 -0.00000042 VJTU 1 Mu1.0039 In1.005 0.22597915 -0.00013748 0.00020248 -0.00000003 VJTU 1 Mu1.0040 In1.005 0.22609902 0.00023177 -0.00024557 -0.00000006 VJTU 1 Mu1.0041 In1.005 0.22656982 -0.00005133 0.00006644 0.00000000 VJTU 1 Mu1.0042 In1.005 0.22681368 0.00005325 -0.00005929 0.00000000 VJTU 1 Mu1.0043 In1.005 0.22866657 -0.00000310 0.00000852 0.00000000 VJTU 1 Mu1.0044 In1.005 0.22903916 0.00001374 -0.00002288 0.00000000 VJTU 1 Mu1.0045 In1.005 0.23066634 0.00016910 -0.00018443 -0.00000003 VJTU 1 Mu1.0046 In1.005 0.23132245 -0.00004432 0.00004433 0.00000000 VJTU 1 Mu1.0047 In1.005 0.23259731 0.00003438 -0.00004256 0.00000000 VJTU 1 Mu1.0048 In1.005 0.23325551 0.00008443 -0.00010293 -0.00000001 VJTU 1 Mu1.0049 In1.005 0.23390659 0.00004782 -0.00005211 0.00000000 VJTU 1 Mu1.0050 In1.005 0.23471001 0.00004323 -0.00004549 0.00000000 VJTU 1 Mu1.0051 In1.005 0.23643875 0.00006927 -0.00007520 -0.00000001 VJTU 1 Mu1.0052 In1.005 0.24073028 0.00014037 -0.00016217 -0.00000002 VJTU 1 Mu1.0053 In1.005 0.24222655 0.00032404 -0.00037574 -0.00000012 VJTU 1 Mu1.0054 In1.005 0.24243479 -0.00043312 0.00049236 -0.00000021 VJTU 1 Mu1.0055 In1.005 0.24343064 -0.00022456 0.00025931 -0.00000006 VJTU 1 Mu1.0056 In1.005 0.24565366 -0.00033386 0.00039078 -0.00000013 VJTU 1 Mu1.0057 In1.005 0.24669053 0.00328058 -0.00379475 -0.00001245 VJTU 1 Mu1.0058 In1.005 0.24835035 0.00017727 -0.00021627 -0.00000004 VJTU 1 Mu1.0059 In1.005 0.24873418 0.00001580 -0.00001667 0.00000000 VJTU 1 Mu1.0060 In1.005 0.25286939 0.00012445 -0.00013829 -0.00000002 VJTU 1 Mu1.0061 In1.005 0.25393552 0.00065999 -0.00076954 -0.00000051 VJTU 1 Mu1.0062 In1.005 0.25730712 0.00012502 -0.00014518 -0.00000002 VJTU 1 Mu1.0063 In1.005 0.25773912 0.00014572 -0.00016874 -0.00000002 VJTU 1 Mu1.0064 In1.005 0.26562005 -0.00018322 0.00022197 -0.00000004 VJTU 1 Mu1.0065 In1.005 0.26639247 0.00000058 0.00000108 0.00000000 VJTU 1 Mu1.0066 In1.005 0.26982735 -0.00001539 0.00001836 0.00000000 VJTU 1 Mu1.0067 In1.005 0.27276871 -0.00057329 0.00075870 -0.00000043 VJTU 1 Mu1.0068 In1.005 0.27369856 -0.00016460 0.00019639 -0.00000003 VJTU 1 Mu1.0069 In1.005 0.27425875 0.00054141 -0.00065727 -0.00000036 VJTU 1 Mu1.0070 In1.005 0.27497428 0.00002771 -0.00004147 0.00000000 VJTU 1 Mu1.0071 In1.005 0.27515545 -0.00001941 0.00003388 0.00000000 VJTU 1 Mu1.0072 In1.005 0.27517035 0.00007784 -0.00005988 0.00000000 VJTU 1 Mu1.0073 In1.005 0.27517831 0.00001020 -0.00003802 0.00000000 VJTU 1 Mu1.0074 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0.00070830 0.00017727 0.00000013 VJTU 2 Mu2.0221 In2.003 -0.03805852 0.00081232 0.00021355 0.00000017 VJTU 2 Mu2.0222 In2.003 -0.03590983 0.00327994 0.00068311 0.00000224 VJTU 2 Mu2.0223 In2.003 -0.03562700 0.00577662 0.00129868 0.00000750 VJTU 2 Mu2.0224 In2.003 -0.03548475 -0.00955328 -0.00210672 0.00002013 VJTU 2 Mu2.0225 In2.003 -0.03545367 -0.00252269 -0.00069844 0.00000176 VJTU 2 Mu2.0226 In2.003 -0.03544208 0.00109957 0.00057188 0.00000063 VJTU 2 Mu2.0227 In2.003 -0.03543438 -0.00085313 -0.00037646 0.00000032 VJTU 2 Mu2.0228 In2.003 -0.03542915 -0.00219398 -0.00003806 0.00000008 VJTU 2 Mu2.0229 In2.003 -0.03492590 0.00009881 0.00000490 0.00000000 VJTU 2 Mu2.0230 In2.003 -0.03149640 0.00000437 0.00000025 0.00000000 VJTU 2 Mu2.0231 In2.003 -0.02846895 0.00047686 0.00018109 0.00000009 VJTU 2 Mu2.0232 In2.003 -0.02710816 0.00014440 0.00002055 0.00000000 VJTU 2 Mu2.0233 In2.003 -0.02518656 -0.00046544 -0.00011258 0.00000005 VJTU 2 Mu2.0234 In2.003 -0.02476634 -0.00066972 -0.00013184 0.00000009 VJTU 2 Mu2.0235 In2.003 -0.02359903 -0.00011044 -0.00039034 0.00000004 VJTU 2 Mu2.0236 In2.003 -0.01851103 0.00160079 0.00011689 0.00000019 VJTU 2 Mu2.0237 In2.003 -0.01070883 0.00000152 -0.00000007 0.00000000 VJTU 2 Mu2.0238 In2.003 -0.00808926 0.00001215 0.00000308 0.00000000 VJTU 2 Mu2.0239 In2.003 -0.00106712 0.00120872 0.00000394 0.00000000 VJTU 2 Mu2.0240 In2.003 0.00464197 0.00002029 0.00000080 0.00000000 VJTU 2 Mu2.0241 In2.003 0.01075030 -0.00113861 0.00007959 -0.00000009 VJTU 2 Mu2.0242 In2.003 0.01718264 -0.00015946 -0.00002965 0.00000000 VJTU 2 Mu2.0243 In2.003 0.02321199 0.00093324 0.00011621 0.00000011 VJTU 2 Mu2.0244 In2.003 0.02556319 -0.00006597 0.00002144 0.00000000 VJTU 2 Mu2.0245 In2.003 0.02666755 -0.00081373 0.00015246 -0.00000012 VJTU 2 Mu2.0246 In2.003 0.02747678 0.00122725 -0.00029150 -0.00000036 VJTU 2 Mu2.0247 In2.003 0.03839386 0.00004369 -0.00001272 0.00000000 VJTU 2 Mu2.0248 In2.003 0.04232396 -0.00043368 0.00000633 0.00000000 VJTU 2 Mu2.0001 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0.00000004 VJTIM 1 Mu1.0007 In1.010 In1.008 -0.40886255 0.00020542 0.00012680 0.00000003 VJTIM 1 Mu1.0008 In1.010 In1.008 -0.39841975 0.00005002 0.00009547 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.50953347 0.00009944 0.00002821 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.49317708 -0.00012160 -0.00012555 0.00000002 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.48390894 0.00003443 0.00012430 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.48032466 -0.00000401 0.00009817 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.46393831 -0.00059359 -0.00023880 0.00000014 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.44734177 0.00092588 0.00053267 0.00000049 VJTIM 1 Mu1.0007 In1.010 In1.009 -0.43776734 -0.00288681 -0.00118010 0.00000341 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.42732454 0.00046875 0.00021953 0.00000010 VJTIM 1 Mu1.0001 In2.004 In2.002 0.27482921 -0.00001179 0.00001297 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.002 0.29118560 -0.00044816 0.00048058 -0.00000022 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.35102090 0.00009082 0.00010546 0.00000001 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.33466452 0.00173038 0.00213968 0.00000370 VJTIM 1 Mu1.0003 In2.004 In2.003 -0.32539637 0.00015237 0.00015506 0.00000002 VJTIM 1 Mu1.0004 In2.004 In2.003 -0.32181210 0.00442335 0.00475310 0.00002102 VJTIM 1 Mu1.0005 In2.004 In2.003 -0.30542575 -0.00011622 -0.00013833 0.00000002 VJTIM 1 Mu1.0006 In2.004 In2.003 -0.28882921 -0.00018812 -0.00021566 0.00000004 VJTIM 1 Mu1.0007 In2.004 In2.003 -0.27925478 0.00019107 0.00019607 0.00000004 VJTIM 1 Mu1.0008 In2.004 In2.003 -0.26881198 0.00007466 0.00010095 0.00000001 VJTIM 1 Mu1.0001 In2.005 In2.002 0.22783743 0.00001662 -0.00001283 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.002 0.24419382 0.00043432 -0.00046105 -0.00000020 VJTIM 1 Mu1.0003 In2.005 In2.002 0.25346196 -0.00006199 0.00006006 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.002 0.25704624 0.00109424 -0.00121716 -0.00000133 VJTIM 1 Mu1.0005 In2.005 In2.002 0.27343258 -0.00003159 0.00003544 0.00000000 VJTIM 1 Mu1.0006 In2.005 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0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.47795261 -0.00397801 -0.00417564 0.00001661 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.46156626 0.00010298 0.00010784 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.44496972 0.00000874 0.00000734 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.43539529 -0.00015089 -0.00018174 0.00000003 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.42495249 -0.00003447 -0.00005334 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.19475888 -0.00001372 0.00000809 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.002 0.21111526 0.00027816 -0.00023719 -0.00000007 VJTIM 1 Mu1.0003 In2.006 In2.002 0.22038341 0.00001990 -0.00001882 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.002 0.22396768 -0.00080751 0.00074889 -0.00000060 VJTIM 1 Mu1.0005 In2.006 In2.002 0.24035403 0.00008959 -0.00008541 -0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.002 0.25695057 0.00020473 -0.00021266 -0.00000004 VJTIM 1 Mu1.0007 In2.006 In2.002 0.26652500 0.00000579 -0.00000585 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.002 0.27696780 0.00001839 -0.00001524 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.43109123 0.00024039 0.00026071 0.00000006 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.41473485 -0.00044676 -0.00047028 0.00000021 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.40546671 -0.00001566 -0.00001766 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.40188243 0.00208968 0.00222284 0.00000465 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.38549608 0.00000698 -0.00000510 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.36889954 -0.00050414 -0.00059074 0.00000030 VJTIM 1 Mu1.0007 In2.006 In2.003 -0.35932511 0.00014257 0.00014680 0.00000002 VJTIM 1 Mu1.0008 In2.006 In2.003 -0.34888231 -0.00003829 -0.00004049 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.54023997 -0.00000663 -0.00000531 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.52388358 0.00009657 0.00012343 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.51461544 0.00007340 0.00007154 0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.51103116 0.00047291 0.00046413 0.00000022 VJTIM 1 Mu1.0005 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0.00000005 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.37264144 0.00005083 0.00006545 0.00000000 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.36337330 0.00194590 0.00244917 0.00000477 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.35978902 0.00011555 0.00014608 0.00000002 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.34340267 -0.00024258 -0.00042714 0.00000010 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.32680613 -0.00005027 -0.00006520 0.00000000 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.31723170 0.00034078 0.00048810 0.00000017 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.30678890 0.00117278 0.00156867 0.00000184 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.39812030 0.00008994 0.00012197 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.38176392 0.00009628 0.00008347 0.00000001 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.37249578 -0.00189169 -0.00234433 0.00000443 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.36891150 -0.00007881 -0.00010344 0.00000001 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.35252515 0.00046858 0.00059453 0.00000028 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.33592861 0.00007081 0.00008844 0.00000001 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.32635418 -0.00027270 -0.00037386 0.00000010 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.31591138 -0.00130312 -0.00167154 0.00000218 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.48504651 0.00011980 0.00010517 0.00000001 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.46869012 -0.00017569 -0.00016519 0.00000003 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.45942198 -0.00054985 -0.00067564 0.00000037 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.45583770 -0.00014661 -0.00016958 0.00000002 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.43945136 -0.00040334 -0.00020050 0.00000008 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.42285482 0.00068224 0.00061163 0.00000042 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.41328039 -0.00143735 -0.00106798 0.00000154 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.40283758 0.00008652 -0.00007140 -0.00000001 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.42755168 0.00002980 0.00002892 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.41119529 -0.00001166 -0.00006870 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.40192715 -0.00026545 -0.00033530 0.00000009 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.39834287 -0.00000408 -0.00001532 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.38195652 0.00004086 0.00008161 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.36535998 0.00000661 0.00000510 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.35578555 -0.00004212 -0.00000710 0.00000000 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.34534275 -0.00019020 -0.00026278 0.00000005 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.51447788 0.00071673 0.00063483 0.00000045 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.49812150 -0.00019814 -0.00014354 0.00000003 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.48885335 -0.00455844 -0.00562222 0.00002563 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.48526908 -0.00017257 -0.00015276 0.00000003 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.46888273 0.00019693 0.00060635 0.00000012 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.45228619 0.00010190 0.00013959 0.00000001 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.44271176 -0.00095449 -0.00122597 0.00000117 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.43226896 -0.00352356 -0.00457513 0.00001612 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.52360036 -0.00002183 -0.00013212 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.50724397 -0.00017745 -0.00012571 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.49797583 0.00435702 0.00526996 0.00002296 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.49439155 0.00018428 0.00026340 0.00000005 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.47800521 -0.00169660 -0.00196464 0.00000333 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.46140867 -0.00006531 -0.00010300 0.00000001 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.45183424 0.00079679 0.00118639 0.00000095 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.44139143 0.00393964 0.00525053 0.00002069 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.49988074 0.00003868 0.00003249 0.00000000 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.48352435 -0.00022068 -0.00019351 0.00000004 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.47425621 -0.00010487 -0.00012151 0.00000001 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.47067193 -0.00184053 -0.00192660 0.00000355 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.45428558 -0.00026906 -0.00025130 0.00000007 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.43768904 0.00003322 0.00003689 0.00000000 VJTIM 1 Mu1.0007 In4.003 In4.002 -0.42811462 -0.00014031 -0.00015446 0.00000002 VJTIM 1 Mu1.0008 In4.003 In4.002 -0.41767181 0.00027109 0.00031978 0.00000009 VJTIM 2 Mu2.0001 In2.002 In1.008 0.27359107 0.00012664 -0.00013116 -0.00000002 VJTIM 2 Mu2.0002 In2.002 In1.008 0.29497569 0.00001702 -0.00002448 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.24468627 -0.00004543 0.00003312 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.009 0.26607089 -0.00005255 0.00016849 -0.00000001 VJTIM 2 Mu2.0003 In2.002 In1.009 0.27713527 -0.00026070 0.00030346 -0.00000008 VJTIM 2 Mu2.0004 In2.002 In1.009 0.28622857 0.00005965 -0.00003939 0.00000000 VJTIM 2 Mu2.0005 In2.002 In1.009 0.29737027 0.00040658 -0.00044689 -0.00000018 VJTIM 2 Mu2.0001 In2.002 In1.010 0.19609147 0.00006879 -0.00006814 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.010 0.21747609 -0.00037634 0.00055515 -0.00000021 VJTIM 2 Mu2.0003 In2.002 In1.010 0.22854047 -0.00011354 0.00017304 -0.00000002 VJTIM 2 Mu2.0004 In2.002 In1.010 0.23763376 -0.00004855 0.00009783 0.00000000 VJTIM 2 Mu2.0005 In2.002 In1.010 0.24877546 0.00035420 -0.00039430 -0.00000014 VJTIM 2 Mu2.0006 In2.002 In1.010 0.25173649 -0.00006948 0.00003939 0.00000000 VJTIM 2 Mu2.0007 In2.002 In1.010 0.25806419 0.00040882 -0.00040331 -0.00000016 VJTIM 2 Mu2.0008 In2.002 In1.010 0.28746081 -0.00070925 0.00138805 -0.00000098 VJTIM 2 Mu2.0009 In2.002 In1.010 0.29023421 -0.00090954 0.00131712 -0.00000120 VJTIM 2 Mu2.0010 In2.002 In1.010 0.29844294 -0.00020552 0.00044264 -0.00000009 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.20705844 0.00113380 0.00092077 0.00000104 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.18567382 0.00035548 0.00029594 0.00000011 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.17460944 -0.00156812 -0.00137526 0.00000216 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.16551615 -0.00014891 -0.00014107 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.15437444 -0.00032026 -0.00027144 0.00000009 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.15141342 0.00175028 0.00125633 0.00000220 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.14508572 -0.00033400 -0.00027943 0.00000009 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.11568910 0.00035316 0.00019391 0.00000007 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.11291569 0.00033011 0.00018307 0.00000006 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.10470697 -0.00234102 -0.00140577 0.00000329 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.09689109 -0.00030748 -0.00017096 0.00000005 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.07798258 0.00020796 0.00008647 0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.26568512 -0.00011379 -0.00012894 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.24430050 -0.00136321 -0.00097247 0.00000133 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.23323612 0.00041390 0.00056446 0.00000023 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.22414283 -0.00044095 -0.00030909 0.00000014 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.21300113 0.00030977 0.00005878 0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.21004010 -0.00015634 -0.00015210 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.20371240 0.00356130 0.00342089 0.00001218 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.17431578 -0.00230073 -0.00140037 0.00000322 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.17154238 -0.00172372 -0.00103711 0.00000179 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.16333365 0.00005297 0.00030836 0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.15551777 0.00276070 0.00199647 0.00000551 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.13660926 0.00473139 0.00362772 0.00001716 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.35225905 -0.00029747 -0.00023651 0.00000007 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.33087443 -0.00004568 -0.00004883 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.31981005 0.00037690 0.00045946 0.00000017 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.31071675 0.00003351 0.00006126 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.29957505 -0.00003218 0.00004498 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.29661403 0.00007902 0.00011491 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.29028633 -0.00008890 -0.00005093 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.26088970 0.00011624 0.00010825 0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.25811630 0.00003612 0.00002968 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.24990757 0.00032404 0.00042809 0.00000014 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.24209170 -0.00010587 -0.00009136 0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.22318318 -0.00029028 -0.00031536 0.00000009 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.38116384 -0.00068173 -0.00065468 0.00000045 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.35977922 0.00037067 -0.00018107 -0.00000007 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.34871484 0.00082597 0.00080253 0.00000066 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.33962155 0.00022459 0.00001979 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.32847984 -0.00049340 -0.00063945 0.00000032 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.32551882 -0.00051504 -0.00046986 0.00000024 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.31919112 0.00201434 0.00206887 0.00000417 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.28979450 0.00064650 -0.00021908 -0.00000014 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.28702109 0.00141319 0.00082845 0.00000117 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.27881237 0.00129075 0.00108977 0.00000141 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.27099649 0.00256274 0.00266529 0.00000683 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.25208798 0.00452495 0.00445763 0.00002017 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.42975865 -0.00078898 -0.00077184 0.00000061 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.40837403 0.00171971 0.00091241 0.00000157 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.39730965 0.00036435 0.00012086 0.00000004 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.38821635 0.00065216 0.00036035 0.00000024 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.37707465 -0.00138096 -0.00112771 0.00000156 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.37411363 0.00007107 0.00005733 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.36778593 -0.00159481 -0.00186740 0.00000298 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.33838930 0.00251503 0.00120521 0.00000303 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.33561590 0.00282612 0.00184179 0.00000521 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.32740717 0.00094057 0.00033442 0.00000031 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.31959130 -0.00215788 -0.00195848 0.00000423 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.30068278 -0.00093138 -0.00156006 0.00000145 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26766815 -0.00014039 0.00016488 -0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.004 0.28905277 -0.00009484 0.00010340 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.005 0.25032962 -0.00009524 0.00011130 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.005 0.27171424 -0.00013970 0.00013548 -0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.005 0.28277862 0.00007251 -0.00007633 -0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.005 0.29187191 0.00007482 -0.00008096 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31620717 -0.00134739 -0.00137497 0.00000185 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.29482255 -0.00020864 -0.00020414 0.00000004 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.28375817 0.00090373 0.00097733 0.00000088 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.27466488 0.00019423 0.00022901 0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.26352317 0.00077057 0.00084778 0.00000065 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.26056215 0.00177851 0.00171999 0.00000306 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.25423445 0.00071373 0.00075499 0.00000054 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.22483783 0.00041112 0.00034193 0.00000014 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.22206443 0.00062771 0.00058275 0.00000037 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.21385570 -0.00176382 -0.00169805 0.00000300 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.20603982 -0.00036449 -0.00034450 0.00000013 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.18713131 0.00008753 0.00005308 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37483385 0.00090618 0.00095275 0.00000086 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.35344924 0.00075689 0.00058689 0.00000044 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.34238485 -0.00052333 -0.00060325 0.00000032 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.33329156 0.00024165 0.00012451 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.32214986 -0.00164037 -0.00176700 0.00000290 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.31918884 -0.00012976 -0.00016753 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.31286114 -0.00319146 -0.00368562 0.00001176 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.28346451 -0.00174725 -0.00121231 0.00000212 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.28069111 -0.00100152 -0.00063116 0.00000063 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.27248238 0.00010805 0.00040098 0.00000004 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.26466651 0.00298943 0.00289537 0.00000866 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.24575799 0.00460781 0.00498843 0.00002299 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46140778 0.00024715 0.00023865 0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.44002316 0.00003707 0.00004022 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.42895878 -0.00032493 -0.00033494 0.00000011 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.41986548 -0.00009956 -0.00011156 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.40872378 -0.00027842 -0.00032873 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.40576276 -0.00034775 -0.00033008 0.00000011 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.39943506 -0.00008338 -0.00013029 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.37003844 -0.00000163 0.00000378 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.36726503 -0.00011840 -0.00013285 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.35905630 0.00015613 0.00019538 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.35124043 -0.00011843 -0.00010854 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.33233191 -0.00026292 -0.00029169 0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.49031257 0.00011555 0.00013715 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.46892795 -0.00014249 0.00009575 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.45786357 -0.00030899 -0.00032423 0.00000010 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.44877028 -0.00025828 -0.00012087 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43762857 -0.00030776 -0.00038630 0.00000012 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.43466755 -0.00038731 -0.00035072 0.00000014 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.42833985 -0.00175263 -0.00179136 0.00000314 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.39894323 0.00049397 -0.00029738 -0.00000015 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.39616983 0.00073938 0.00022400 0.00000017 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.38796110 0.00099289 0.00081305 0.00000081 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.38014522 0.00252220 0.00274677 0.00000693 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.36123671 0.00433436 0.00458263 0.00001986 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53890738 0.00008088 0.00010326 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.51752276 -0.00099568 -0.00052842 0.00000053 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.50645838 0.00004663 0.00009146 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.49736508 -0.00058593 -0.00030619 0.00000018 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.48622338 0.00016463 -0.00003388 -0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.48326236 0.00015110 0.00014158 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.47693466 -0.00004193 0.00019887 -0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.44753804 0.00235345 0.00111921 0.00000263 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44476463 0.00193696 0.00105752 0.00000205 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.43655591 0.00068948 0.00015400 0.00000011 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.42874003 -0.00187712 -0.00169194 0.00000318 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.40983151 -0.00114806 -0.00179605 0.00000206 VJTIM 2 Mu2.0001 In2.005 In1.004 0.22067637 0.00029732 -0.00027610 -0.00000008 VJTIM 2 Mu2.0002 In2.005 In1.004 0.24206099 0.00019331 -0.00019250 -0.00000004 VJTIM 2 Mu2.0003 In2.005 In1.004 0.25312537 -0.00045567 0.00048760 -0.00000022 VJTIM 2 Mu2.0004 In2.005 In1.004 0.26221867 -0.00014268 0.00014593 -0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.004 0.27336037 -0.00086025 0.00089487 -0.00000077 VJTIM 2 Mu2.0006 In2.005 In1.004 0.27632139 0.00019298 -0.00020114 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.004 0.28264909 -0.00090692 0.00097390 -0.00000088 VJTIM 2 Mu2.0001 In2.005 In1.005 0.20333784 0.00023802 -0.00022981 -0.00000005 VJTIM 2 Mu2.0002 In2.005 In1.005 0.22472246 0.00041787 -0.00038510 -0.00000016 VJTIM 2 Mu2.0003 In2.005 In1.005 0.23578684 -0.00011497 0.00013560 -0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.005 0.24488013 0.00002419 -0.00002982 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.005 0.25602184 -0.00077291 0.00081476 -0.00000063 VJTIM 2 Mu2.0006 In2.005 In1.005 0.25898286 -0.00008802 0.00006329 -0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.005 0.26531056 -0.00174218 0.00192412 -0.00000335 VJTIM 2 Mu2.0008 In2.005 In1.005 0.29470718 0.00006885 -0.00006332 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.005 0.29748058 0.00014814 -0.00015151 -0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36319895 0.00223380 0.00224535 0.00000502 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.34181433 0.00043372 0.00044230 0.00000019 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.33074995 -0.00183535 -0.00204902 0.00000376 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.32165666 -0.00031002 -0.00036616 0.00000011 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.31051495 -0.00131926 -0.00139911 0.00000185 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.30755393 0.00118871 0.00116428 0.00000138 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.30122623 -0.00101017 -0.00106691 0.00000108 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.27182961 0.00017365 0.00017918 0.00000003 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.26905621 -0.00011986 -0.00014380 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.26084748 -0.00064307 -0.00066138 0.00000043 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.25303160 0.00001259 0.00001281 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.23412309 0.00009850 0.00008177 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42182564 -0.00136399 -0.00140683 0.00000192 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.40044102 -0.00191557 -0.00157049 0.00000301 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.38937663 0.00079643 0.00106205 0.00000085 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.38028334 -0.00060780 -0.00046912 0.00000029 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.36914164 0.00227522 0.00210525 0.00000479 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.36618062 -0.00013017 -0.00017282 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.35985292 0.00602111 0.00684218 0.00004120 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.33045629 -0.00040558 -0.00031247 0.00000013 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.32768289 -0.00052615 -0.00042628 0.00000022 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.31947416 -0.00002854 0.00007799 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.31165829 0.00185068 0.00184380 0.00000341 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.29274977 0.00128508 0.00147131 0.00000189 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.50839956 -0.00015315 -0.00015224 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.008 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Mu2.0003 In2.005 In1.009 -0.50485535 0.00095214 0.00091729 0.00000087 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.49576206 0.00047788 0.00016848 0.00000008 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.48462035 0.00043322 0.00043463 0.00000019 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.48165933 -0.00023700 -0.00022811 0.00000005 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.47533163 0.00411257 0.00428735 0.00001763 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.44593501 -0.00004649 -0.00024213 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.44316161 0.00024788 0.00002549 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.43495288 0.00030553 0.00026888 0.00000008 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.42713700 0.00159906 0.00162199 0.00000259 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.40822849 0.00148114 0.00156046 0.00000231 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58589916 -0.00002857 -0.00002464 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.56451454 0.00228102 0.00115444 0.00000263 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.55345016 0.00016239 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Mu2.0008 In2.006 In1.008 -0.45010877 0.00011661 0.00012951 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.44733536 -0.00019260 -0.00022347 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.43912664 -0.00002188 -0.00002557 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.43131076 -0.00011621 -0.00013971 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.41240225 -0.00009023 -0.00010589 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57038290 0.00006747 0.00004592 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.54899829 -0.00006357 0.00000545 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.53793390 -0.00008334 -0.00008731 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.52884061 -0.00003533 0.00000260 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.51769891 0.00001731 0.00001187 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.51473789 -0.00006800 -0.00005709 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.50841019 -0.00033709 -0.00034836 0.00000012 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.47901356 0.00002957 0.00002432 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.47624016 0.00000841 0.00000634 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.46803143 0.00002856 0.00002940 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.46021556 -0.00007851 -0.00007282 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.44130704 -0.00001482 -0.00001620 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.61897771 -0.00041162 -0.00033226 0.00000014 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.59759309 -0.00023511 -0.00012151 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.58652871 0.00002791 0.00004977 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.57743542 -0.00002714 0.00003307 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.56629371 0.00039065 0.00036637 0.00000014 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.56333269 0.00003825 0.00003048 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.55700499 0.00035377 0.00040424 0.00000014 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.52760837 -0.00002938 -0.00005384 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.52483496 0.00013628 0.00015479 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.51662624 0.00000424 0.00000271 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.50881036 -0.00000472 -0.00001075 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.48990185 0.00001436 0.00001059 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.42552739 0.00025034 0.00032637 0.00000008 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.40414277 0.00000871 0.00000488 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.39307839 -0.00005100 -0.00006904 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.38398510 -0.00002707 -0.00003321 0.00000000 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.37284340 -0.00003021 -0.00002200 0.00000000 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.36988237 -0.00052929 -0.00067898 0.00000036 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.36355467 0.00018673 0.00022621 0.00000004 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.33415805 0.00006955 0.00007468 0.00000001 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.33138465 0.00000164 -0.00001314 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.32317592 0.00030258 0.00041848 0.00000013 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.31536004 -0.00008611 -0.00010233 0.00000001 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.29645153 -0.00009713 -0.00012776 0.00000001 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.51245360 -0.00012755 -0.00012143 0.00000002 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.49106898 -0.00016987 -0.00029533 0.00000005 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.48000460 0.00006603 0.00007118 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.47091130 0.00008724 0.00004765 0.00000000 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.45976960 0.00047385 0.00057750 0.00000027 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.45680858 0.00007724 0.00010049 0.00000001 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.45048088 0.00177595 0.00188919 0.00000336 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.42108426 -0.00008119 0.00012367 -0.00000001 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.41831085 -0.00033458 -0.00027852 0.00000009 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.41010213 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Mu2.0011 In4.002 In3.006 -0.41140873 0.00144451 0.00182404 0.00000263 VJTIM 2 Mu2.0012 In4.002 In3.006 -0.39250021 0.00145547 0.00195201 0.00000284 VJTIM 2 Mu2.0001 In4.002 In3.007 -0.55100745 0.00114752 0.00116718 0.00000134 VJTIM 2 Mu2.0002 In4.002 In3.007 -0.52962283 0.00013612 0.00016565 0.00000002 VJTIM 2 Mu2.0003 In4.002 In3.007 -0.51855845 -0.00077411 -0.00087049 0.00000067 VJTIM 2 Mu2.0004 In4.002 In3.007 -0.50946515 -0.00018269 -0.00018041 0.00000003 VJTIM 2 Mu2.0005 In4.002 In3.007 -0.49832345 -0.00030981 -0.00028536 0.00000009 VJTIM 2 Mu2.0006 In4.002 In3.007 -0.49536243 -0.00129906 -0.00161545 0.00000210 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.48903473 0.00034272 0.00025729 0.00000009 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.45963811 0.00015620 0.00010591 0.00000002 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.45686470 0.00001944 -0.00002402 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.44865598 0.00068688 0.00076700 0.00000053 VJTIM 2 Mu2.0011 In4.002 In3.007 -0.44084010 0.00005697 0.00007024 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.007 -0.42193159 -0.00011936 -0.00011994 0.00000001 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.43594181 0.00007454 0.00009091 0.00000001 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.41455720 -0.00003017 -0.00002611 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.40349281 0.00026260 0.00029791 0.00000008 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.39439952 0.00004851 0.00005163 0.00000000 VJTIM 2 Mu2.0005 In4.003 In3.004 -0.38325782 0.00020147 0.00020848 0.00000004 VJTIM 2 Mu2.0006 In4.003 In3.004 -0.38029680 -0.00213856 -0.00262214 0.00000561 VJTIM 2 Mu2.0007 In4.003 In3.004 -0.37396910 -0.00001022 0.00002369 0.00000000 VJTIM 2 Mu2.0008 In4.003 In3.004 -0.34457247 -0.00019040 -0.00020597 0.00000004 VJTIM 2 Mu2.0009 In4.003 In3.004 -0.34179907 -0.00024914 -0.00028493 0.00000007 VJTIM 2 Mu2.0010 In4.003 In3.004 -0.33359034 0.00143162 0.00178127 0.00000255 VJTIM 2 Mu2.0011 In4.003 In3.004 -0.32577447 -0.00025124 -0.00029333 0.00000007 VJTIM 2 Mu2.0012 In4.003 In3.004 -0.30686595 -0.00070567 -0.00086098 0.00000061 VJTIM 2 Mu2.0001 In4.003 In3.005 -0.52286802 0.00006079 0.00002318 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.005 -0.50148340 0.00010940 0.00030027 0.00000003 VJTIM 2 Mu2.0003 In4.003 In3.005 -0.49041902 -0.00007034 -0.00006937 0.00000000 VJTIM 2 Mu2.0004 In4.003 In3.005 -0.48132573 0.00039366 0.00039441 0.00000016 VJTIM 2 Mu2.0005 In4.003 In3.005 -0.47018402 0.00092845 0.00097499 0.00000091 VJTIM 2 Mu2.0006 In4.003 In3.005 -0.46722300 0.00055144 0.00066072 0.00000036 VJTIM 2 Mu2.0007 In4.003 In3.005 -0.46089530 -0.00040643 -0.00030133 0.00000012 VJTIM 2 Mu2.0008 In4.003 In3.005 -0.43149868 0.00034774 0.00138484 0.00000048 VJTIM 2 Mu2.0009 In4.003 In3.005 -0.42872527 -0.00092204 -0.00042588 0.00000039 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.42051655 -0.00110048 -0.00092187 0.00000101 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.41270067 -0.00620208 -0.00774521 0.00004804 VJTIM 2 Mu2.0012 In4.003 In3.005 -0.39379216 -0.00917107 -0.01100104 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VJTIM 3 Mu3.0012 In3.004 In1.008 -0.27236209 0.00041178 0.00045029 0.00000019 VJTIM 3 Mu3.0013 In3.004 In1.008 -0.26200696 0.00050663 0.00056450 0.00000029 VJTIM 3 Mu3.0001 In3.004 In1.009 -0.55503876 0.00002554 0.00002245 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.009 -0.42586967 -0.00001356 0.00002185 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.009 -0.37960674 -0.00035381 0.00002396 -0.00000001 VJTIM 3 Mu3.0004 In3.004 In1.009 -0.36744764 0.00004761 0.00006621 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.35186090 0.00060809 0.00066122 0.00000040 VJTIM 3 Mu3.0006 In3.004 In1.009 -0.34988334 -0.00074181 -0.00085701 0.00000064 VJTIM 3 Mu3.0007 In3.004 In1.009 -0.33948853 -0.00090873 -0.00100896 0.00000092 VJTIM 3 Mu3.0008 In3.004 In1.009 -0.32339517 0.00023583 0.00035753 0.00000008 VJTIM 3 Mu3.0009 In3.004 In1.009 -0.31801717 0.00061927 0.00053462 0.00000033 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.31269534 -0.00100944 -0.00116027 0.00000117 VJTIM 3 Mu3.0011 In3.004 In1.009 -0.30282448 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In3.004 In1.010 -0.35141929 -0.00016904 -0.00003025 0.00000001 VJTIM 3 Mu3.0012 In3.004 In1.010 -0.34986169 -0.00020619 -0.00023999 0.00000005 VJTIM 3 Mu3.0013 In3.004 In1.010 -0.33950656 0.00015964 0.00027343 0.00000004 VJTIM 3 Mu3.0001 In3.005 In1.004 0.11601576 -0.00000189 -0.00000153 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.004 0.24518485 0.00012799 -0.00010886 -0.00000001 VJTIM 3 Mu3.0003 In3.005 In1.004 0.29144778 -0.00014565 0.00021105 -0.00000003 VJTIM 3 Mu3.0001 In3.005 In1.005 0.09867723 -0.00000958 0.00000028 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.005 0.22784631 0.00008930 -0.00007052 -0.00000001 VJTIM 3 Mu3.0003 In3.005 In1.005 0.27410924 0.00006752 -0.00006614 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.005 0.28626835 -0.00003236 0.00002980 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.46785956 -0.00000356 0.00001809 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.33869048 -0.00002368 0.00001275 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.29242755 -0.00045642 -0.00087168 0.00000040 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.28026844 0.00010168 0.00011931 0.00000001 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.26468171 -0.00201026 -0.00212275 0.00000427 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.26270415 0.00152407 0.00158540 0.00000242 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.25230933 0.00346426 0.00367032 0.00001271 VJTIM 3 Mu3.0008 In3.005 In1.006 -0.23621597 -0.00164683 -0.00161360 0.00000266 VJTIM 3 Mu3.0009 In3.005 In1.006 -0.23083797 -0.00088876 -0.00079831 0.00000071 VJTIM 3 Mu3.0010 In3.005 In1.006 -0.22551615 0.00447959 0.00458605 0.00002054 VJTIM 3 Mu3.0011 In3.005 In1.006 -0.21564529 0.00095247 0.00096383 0.00000092 VJTIM 3 Mu3.0012 In3.005 In1.006 -0.21408769 0.00141905 0.00143893 0.00000204 VJTIM 3 Mu3.0013 In3.005 In1.006 -0.20373256 -0.00339942 -0.00335135 0.00001139 VJTIM 3 Mu3.0001 In3.005 In1.007 -0.52648624 -0.00045098 -0.00044587 0.00000020 VJTIM 3 Mu3.0002 In3.005 In1.007 -0.39731716 -0.00001158 -0.00004141 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.007 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Mu3.0003 In3.005 In1.008 -0.43762815 0.00035081 0.00039204 0.00000014 VJTIM 3 Mu3.0004 In3.005 In1.008 -0.42546905 -0.00007662 -0.00007358 0.00000001 VJTIM 3 Mu3.0005 In3.005 In1.008 -0.40988232 0.00011715 0.00010540 0.00000001 VJTIM 3 Mu3.0006 In3.005 In1.008 -0.40790475 -0.00019064 -0.00028744 0.00000005 VJTIM 3 Mu3.0007 In3.005 In1.008 -0.39750994 -0.00041967 -0.00049484 0.00000021 VJTIM 3 Mu3.0008 In3.005 In1.008 -0.38141658 0.00029786 0.00040621 0.00000012 VJTIM 3 Mu3.0009 In3.005 In1.008 -0.37603858 -0.00003889 -0.00003567 0.00000000 VJTIM 3 Mu3.0010 In3.005 In1.008 -0.37071675 -0.00093981 -0.00122078 0.00000115 VJTIM 3 Mu3.0011 In3.005 In1.008 -0.36084589 -0.00032662 -0.00039831 0.00000013 VJTIM 3 Mu3.0012 In3.005 In1.008 -0.35928830 -0.00064515 -0.00076382 0.00000049 VJTIM 3 Mu3.0013 In3.005 In1.008 -0.34893316 0.00113215 0.00139237 0.00000158 VJTIM 3 Mu3.0001 In3.005 In1.009 -0.64196496 0.00007617 0.00009293 0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.009 -0.51279588 0.00000776 0.00000490 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.009 -0.46653295 0.00015445 0.00020600 0.00000003 VJTIM 3 Mu3.0004 In3.005 In1.009 -0.45437384 -0.00012537 -0.00018809 0.00000002 VJTIM 3 Mu3.0005 In3.005 In1.009 -0.43878711 0.00024545 0.00031878 0.00000008 VJTIM 3 Mu3.0006 In3.005 In1.009 -0.43680955 0.00060238 0.00060735 0.00000037 VJTIM 3 Mu3.0007 In3.005 In1.009 -0.42641473 -0.00029437 -0.00033175 0.00000010 VJTIM 3 Mu3.0008 In3.005 In1.009 -0.41032137 -0.00112728 -0.00057709 0.00000065 VJTIM 3 Mu3.0009 In3.005 In1.009 -0.40494337 -0.00031261 -0.00031307 0.00000010 VJTIM 3 Mu3.0010 In3.005 In1.009 -0.39962155 -0.00058389 -0.00057202 0.00000033 VJTIM 3 Mu3.0011 In3.005 In1.009 -0.38975069 -0.00046270 -0.00039347 0.00000018 VJTIM 3 Mu3.0012 In3.005 In1.009 -0.38819309 -0.00002198 -0.00005374 0.00000000 VJTIM 3 Mu3.0013 In3.005 In1.009 -0.37783796 -0.00024136 0.00007767 -0.00000002 VJTIM 3 Mu3.0001 In3.005 In1.010 -0.69055977 0.00003255 0.00003803 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.010 -0.56139068 0.00001889 0.00000615 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.010 -0.51512775 0.00007411 -0.00000961 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.010 -0.50296865 -0.00018871 -0.00025288 0.00000005 VJTIM 3 Mu3.0005 In3.005 In1.010 -0.48738192 -0.00001772 0.00022179 0.00000000 VJTIM 3 Mu3.0006 In3.005 In1.010 -0.48540435 0.00132895 0.00126018 0.00000167 VJTIM 3 Mu3.0007 In3.005 In1.010 -0.47500954 -0.00100599 -0.00081460 0.00000082 VJTIM 3 Mu3.0008 In3.005 In1.010 -0.45891618 -0.00396229 -0.00181439 0.00000719 VJTIM 3 Mu3.0009 In3.005 In1.010 -0.45353818 -0.00092120 -0.00077502 0.00000071 VJTIM 3 Mu3.0010 In3.005 In1.010 -0.44821635 -0.00092449 -0.00041783 0.00000039 VJTIM 3 Mu3.0011 In3.005 In1.010 -0.43834549 -0.00184661 -0.00137302 0.00000254 VJTIM 3 Mu3.0012 In3.005 In1.010 -0.43678790 0.00027781 0.00033996 0.00000009 VJTIM 3 Mu3.0013 In3.005 In1.010 -0.42643276 -0.00093579 -0.00000274 0.00000000 VJTIM 3 Mu3.0001 In3.006 In1.004 0.10689329 -0.00002230 0.00001457 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0.00000001 VJTIM 4 Mu4.0004 In3.005 In2.004 -0.45426062 0.00065061 0.00080365 0.00000052 VJTIM 4 Mu4.0005 In3.005 In2.004 -0.45320738 -0.00118177 -0.00145130 0.00000172 VJTIM 4 Mu4.0006 In3.005 In2.004 -0.43920846 0.00027202 0.00034308 0.00000009 VJTIM 4 Mu4.0007 In3.005 In2.004 -0.42744727 -0.00514470 -0.00592595 0.00003049 VJTIM 4 Mu4.0008 In3.005 In2.004 -0.40964624 0.00007707 -0.00057162 -0.00000004 VJTIM 4 Mu4.0009 In3.005 In2.004 -0.39985410 0.00018798 0.00010863 0.00000002 VJTIM 4 Mu4.0010 In3.005 In2.004 -0.39798935 -0.00131355 -0.00120845 0.00000159 VJTIM 4 Mu4.0011 In3.005 In2.004 -0.38507059 -0.00285165 -0.00349112 0.00000996 VJTIM 4 Mu4.0012 In3.005 In2.004 -0.37128964 -0.00622830 -0.00739589 0.00004606 VJTIM 4 Mu4.0001 In3.005 In2.005 -0.55537247 0.00040695 0.00046361 0.00000019 VJTIM 4 Mu4.0002 In3.005 In2.005 -0.51958520 -0.00056384 -0.00049153 0.00000028 VJTIM 4 Mu4.0003 In3.005 In2.005 -0.51124405 0.00020206 -0.00038262 -0.00000008 VJTIM 4 Mu4.0004 In3.005 In2.005 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0.00082815 0.00089628 0.00000074 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.49176123 0.00086309 0.00095575 0.00000082 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.47776231 -0.00280670 -0.00332205 0.00000932 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.46600112 -0.00144517 -0.00165015 0.00000238 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.44820009 0.00037312 0.00053857 0.00000020 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.43840795 0.00181006 0.00219180 0.00000397 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.43654320 0.00267489 0.00318822 0.00000853 VJTIM 4 Mu4.0011 In3.007 In2.004 -0.42362444 0.00004688 0.00009709 0.00000000 VJTIM 4 Mu4.0012 In3.007 In2.004 -0.40984349 -0.00041732 -0.00057062 0.00000024 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.59392632 -0.00293720 -0.00320290 0.00000941 VJTIM 4 Mu4.0002 In3.007 In2.005 -0.55813905 -0.00008322 -0.00010814 0.00000001 VJTIM 4 Mu4.0003 In3.007 In2.005 -0.54979790 0.00061085 0.00063739 0.00000039 VJTIM 4 Mu4.0004 In3.007 In2.005 -0.53980625 -0.00191647 -0.00204132 0.00000391 VJTIM 4 Mu4.0005 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0.00012697 -0.00011828 -0.00000002 VJTIM 4 Mu4.0002 In4.002 In1.005 0.26089311 0.00000914 -0.00001488 0.00000000 VJTIM 4 Mu4.0003 In4.002 In1.005 0.26923427 -0.00023425 0.00022764 -0.00000005 VJTIM 4 Mu4.0004 In4.002 In1.005 0.27922592 -0.00018863 0.00016918 -0.00000003 VJTIM 4 Mu4.0005 In4.002 In1.005 0.28027916 0.00019215 -0.00020486 -0.00000004 VJTIM 4 Mu4.0006 In4.002 In1.005 0.29427808 -0.00016931 0.00018203 -0.00000003 VJTIM 4 Mu4.0001 In4.002 In1.006 -0.34143095 0.00004919 0.00005110 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.006 -0.30564368 0.00001147 0.00001116 0.00000000 VJTIM 4 Mu4.0003 In4.002 In1.006 -0.29730252 0.00001277 0.00006176 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.006 -0.28731087 -0.00016354 -0.00016853 0.00000003 VJTIM 4 Mu4.0005 In4.002 In1.006 -0.28625763 -0.00009163 -0.00013946 0.00000001 VJTIM 4 Mu4.0006 In4.002 In1.006 -0.27225871 -0.00121555 -0.00122147 0.00000148 VJTIM 4 Mu4.0007 In4.002 In1.006 -0.26049753 -0.00058285 -0.00060481 0.00000035 VJTIM 4 Mu4.0008 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0.00000031 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.29153103 0.00078165 0.00087107 0.00000068 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.28966628 0.00158351 0.00156011 0.00000247 VJTIM 4 Mu4.0011 In4.002 In1.007 -0.27674753 -0.00164850 -0.00175452 0.00000289 VJTIM 4 Mu4.0012 In4.002 In1.007 -0.26296658 -0.00100267 -0.00121043 0.00000121 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.48663156 0.00035902 0.00030444 0.00000011 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.45084428 0.00000459 0.00000418 0.00000000 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.44250313 -0.00011485 -0.00013135 0.00000002 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.43251148 0.00015661 0.00017054 0.00000003 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.43145824 0.00020503 0.00026586 0.00000005 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.41745932 -0.00007824 -0.00007141 0.00000001 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.40569814 0.00006228 0.00017366 0.00000001 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.38789711 -0.00014298 -0.00017632 0.00000003 VJTIM 4 Mu4.0009 In4.002 In1.008 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VJTIM 4 Mu4.0010 In4.002 In1.009 -0.40514500 -0.00084970 -0.00081021 0.00000069 VJTIM 4 Mu4.0011 In4.002 In1.009 -0.39222625 -0.00018874 -0.00024498 0.00000005 VJTIM 4 Mu4.0012 In4.002 In1.009 -0.37844529 -0.00143773 -0.00163021 0.00000234 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.56413116 0.00005816 0.00006174 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.52834388 0.00010034 -0.00002296 0.00000000 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.52000273 -0.00047976 0.00006449 -0.00000003 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.51001108 -0.00127384 -0.00113986 0.00000145 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.50895784 -0.00069771 -0.00058145 0.00000041 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.49495892 -0.00008496 -0.00006614 0.00000001 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.48319774 -0.00090640 -0.00074899 0.00000068 VJTIM 4 Mu4.0008 In4.002 In1.010 -0.46539671 0.00126290 0.00074487 0.00000094 VJTIM 4 Mu4.0009 In4.002 In1.010 -0.45560456 0.00104662 0.00108059 0.00000113 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.45373981 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-0.00000004 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28580854 0.00003472 -0.00004523 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.20822918 -0.00009523 0.00011235 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.24332358 0.00000534 -0.00000613 0.00000000 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.26295194 0.00009414 -0.00011918 -0.00000001 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.24062064 -0.00000939 0.00001033 0.00000000 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.27571504 0.00070416 -0.00084575 -0.00000060 VJAIP 1 Mu1.0003 Se1.015 In2.006 In2.006 0.29534340 0.00010299 -0.00014574 -0.00000002 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.25272999 0.00005021 -0.00006613 0.00000000 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.006 0.28782439 -0.00003756 0.00004614 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.27550775 0.00019669 -0.00018239 -0.00000004 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27175165 0.00015103 -0.00018114 -0.00000003 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28015226 0.00008740 -0.00011088 -0.00000001 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28084395 -0.00001517 0.00001951 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27042953 -0.00000636 0.00000805 0.00000000 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29117334 0.00001568 -0.00001584 0.00000000 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27155377 0.00031034 -0.00039032 -0.00000012 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28707002 0.00020974 -0.00028541 -0.00000006 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23847522 0.00023751 -0.00027874 -0.00000007 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29424619 0.00050269 -0.00070028 -0.00000035 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27086667 -0.00129947 0.00164930 -0.00000214 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28297602 -0.00017987 0.00022465 -0.00000004 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29603106 0.00024347 -0.00032623 -0.00000008 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27289422 -0.00128158 0.00162583 -0.00000208 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23981566 -0.00167813 0.00199236 -0.00000334 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29558664 0.00003659 -0.00001397 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28677012 -0.00083212 0.00107456 -0.00000089 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27764764 0.00005163 -0.00007972 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28129482 0.00009074 -0.00014130 -0.00000001 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24821627 0.00007825 -0.00009355 -0.00000001 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29053010 -0.00093819 0.00120573 -0.00000113 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.29132944 0.00001898 -0.00002478 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.27659320 -0.00000220 0.00000392 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.28667241 -0.00002682 0.00003070 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.24351465 -0.00001619 0.00001892 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.25359386 0.00011320 -0.00013637 -0.00000002 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.28208905 -0.00000248 0.00000202 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.28582848 0.00000828 -0.00000748 0.00000000 VJAIP 3 Mu3.0002 Se3.012 In2.006 In2.006 0.29590769 -0.00006597 0.00008198 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26951001 -0.00001450 0.00001764 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29346609 -0.00021820 0.00028049 -0.00000006 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26038753 -0.00000892 0.00001090 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29277899 0.00009965 -0.00014787 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26403471 -0.00002709 -0.00000113 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29642617 -0.00000513 0.00000008 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23095616 0.00001411 -0.00001323 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29962976 0.00005254 -0.00006855 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26334762 0.00019928 -0.00028888 -0.00000006 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27545697 -0.00005609 0.00007634 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29382988 -0.00012112 0.00015903 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28341546 0.00016639 -0.00022274 -0.00000004 VJAIP 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29447864 0.00001495 -0.00002323 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29517033 0.00017466 -0.00024301 -0.00000004 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28475591 -0.00010244 0.00014109 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.26867923 0.00007232 -0.00010124 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28419548 -0.00001360 0.00001842 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23560067 -0.00002117 0.00002934 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.27791450 0.00001382 -0.00001377 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29315652 0.00047312 -0.00065072 -0.00000031 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27970030 0.00004943 -0.00006937 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24662175 -0.00001632 0.00002923 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.28829951 0.00002286 -0.00002916 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24130773 -0.00001018 0.00001097 0.00000000 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.27640214 0.00007229 -0.00008387 -0.00000001 VJAIM 1 Mu1.0003 Se1.014 In2.006 In2.005 0.29603049 -0.00009495 0.00011532 -0.00000001 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27369919 0.00023235 -0.00028758 -0.00000007 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28580854 0.00000099 -0.00000008 0.00000000 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27175165 0.00028630 -0.00033580 -0.00000010 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28015226 0.00006879 -0.00008697 -0.00000001 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28084395 -0.00002074 0.00002551 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27042953 -0.00001284 0.00001592 0.00000000 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29117334 0.00003427 -0.00004586 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27155377 -0.00003769 0.00004297 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28707002 -0.00024042 0.00031756 -0.00000008 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23847522 -0.00023015 0.00026651 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29424619 0.00010900 -0.00013480 -0.00000001 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27086667 -0.00060970 0.00076707 -0.00000047 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28297602 0.00029938 -0.00036554 -0.00000011 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29603106 -0.00009892 0.00013568 -0.00000001 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27289422 -0.00060983 0.00076493 -0.00000047 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28677012 -0.00122321 0.00154596 -0.00000189 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27764764 0.00006272 -0.00008761 -0.00000001 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28129482 -0.00005634 0.00004530 0.00000000 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24821627 0.00012155 -0.00014330 -0.00000002 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29053010 -0.00140014 0.00175320 -0.00000245 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.29132944 -0.00002335 0.00003006 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.27659320 0.00000095 -0.00000193 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.28667241 -0.00000301 0.00000358 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26951001 -0.00005642 0.00007545 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29346609 0.00005965 -0.00008479 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26038753 -0.00000498 0.00000687 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29277899 -0.00026124 0.00035977 -0.00000009 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26403471 -0.00023639 0.00026655 -0.00000006 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29642617 -0.00003843 0.00005742 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23095616 0.00003126 -0.00003470 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.29962976 -0.00000160 0.00000143 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26334762 -0.00028133 0.00040556 -0.00000011 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27545697 -0.00003122 0.00003464 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29382988 0.00014127 -0.00019294 -0.00000003 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28341546 -0.00001591 0.00002088 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29447864 -0.00001897 0.00002107 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29517033 -0.00004553 0.00007221 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28475591 0.00018127 -0.00025723 -0.00000005 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.26867923 -0.00001042 0.00000807 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28419548 0.00000731 -0.00001208 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23560067 0.00000038 -0.00000124 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.27791450 0.00001893 -0.00002634 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29315652 -0.00019745 0.00025806 -0.00000005 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27970030 -0.00002203 0.00003072 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9919 1.9915 1.9898 1.9891 1.9852 1.9842 1.9817 1.9757 1.9736 1 FE 1s 0.5831 -0.1029 -0.0433 -0.0487 0.0783 -0.0118 -0.1157 0.0020 -0.1126 0.0027 2 FE 1s 1.0299 -0.1950 -0.0818 -0.0888 0.1419 -0.0211 -0.2115 0.0037 -0.2291 0.0057 3 FE 1s 0.6672 -0.1298 -0.0575 -0.0815 0.1375 -0.0232 -0.2291 0.0027 -0.1631 0.0036 4 FE 1s 0.0715 0.1566 0.0612 0.0404 -0.0558 0.0023 0.0515 -0.0043 0.2257 -0.0047 5 FE 1s -0.0118 -0.0182 -0.0056 0.0046 -0.0104 0.0033 0.0138 0.0019 -0.0578 0.0015 6 FE 1s 0.0063 -0.0073 -0.0014 0.0080 -0.0167 0.0041 0.0437 -0.0002 0.0052 -0.0001 7 FE 2px -0.0001 -0.0309 0.0703 0.0933 0.0595 -0.0791 0.0105 -0.0203 -0.0006 0.0212 8 FE 2px -0.0005 -0.2039 0.4619 0.6188 0.3934 -0.5309 0.0701 -0.1374 -0.0035 0.1457 9 FE 2px -0.0004 -0.1092 0.2504 0.3069 0.1947 -0.3092 0.0383 -0.0553 -0.0022 0.0608 10 FE 2px -0.0001 -0.0231 0.0641 0.0208 0.0255 0.1138 -0.0068 0.0268 -0.0004 -0.0526 11 FE 2px 0.0003 -0.0171 0.0402 0.0984 0.0781 0.2740 -0.0166 -0.0444 0.0016 0.0105 12 FE 2pz 0.0000 -0.0528 -0.0062 0.0628 -0.1037 -0.0001 -0.0797 0.0014 0.0390 -0.0016 13 FE 2pz 0.0005 -0.3459 -0.0395 0.4152 -0.6850 -0.0016 -0.5355 0.0094 0.2670 -0.0111 14 FE 2pz -0.0071 -0.1892 -0.0245 0.2103 -0.3446 -0.0048 -0.3219 0.0054 0.1203 -0.0052 15 FE 2pz 0.0184 -0.0877 -0.0243 0.0451 -0.0992 0.0251 0.2546 -0.0019 -0.0792 0.0019 16 FE 2pz 0.0257 -0.0046 0.0035 0.0358 -0.0703 0.0162 0.1638 -0.0019 0.0180 -0.0002 17 FE 3d0 0.0057 0.0073 0.0024 -0.0034 0.0052 -0.0008 0.0015 -0.0022 0.0444 -0.0022 18 FE 3d0 0.0062 0.0080 0.0030 0.0011 -0.0028 0.0009 0.0192 -0.0011 0.0311 -0.0012 19 FE 3d0 0.0047 0.0035 0.0030 0.0107 -0.0200 0.0031 0.0192 0.0013 -0.0027 0.0006 20 FE 3d1+ -0.0011 0.0098 -0.0312 0.0407 0.0232 0.0668 -0.0042 -0.0591 0.0049 0.1216 21 FE 3d1+ 0.0007 0.0041 -0.0177 0.0464 0.0312 0.0873 -0.0068 -0.0435 0.0011 0.0606 22 FE 3d1+ 0.0000 -0.0113 0.0265 0.0627 0.0504 0.1795 -0.0112 -0.0370 0.0014 0.0354 23 FE 3d2+ -0.0015 -0.0016 0.0093 -0.0326 -0.0223 -0.0450 0.0023 -0.0657 -0.0024 -0.0653 24 FE 3d2+ -0.0001 -0.0006 0.0034 -0.0312 -0.0215 -0.0525 0.0019 -0.0467 -0.0025 -0.0364 25 FE 3d2+ -0.0004 0.0092 -0.0202 -0.0729 -0.0565 -0.2012 0.0121 0.0348 -0.0028 -0.0595 26 FE 4f0 -0.0003 0.0004 0.0005 0.0011 -0.0004 0.0009 -0.0016 -0.0001 0.0003 0.0002 27 FE 4f1+ -0.0001 -0.0003 0.0024 0.0002 0.0022 -0.0006 0.0004 0.0006 -0.0004 -0.0030 28 FE 4f2+ 0.0001 0.0003 -0.0015 0.0009 -0.0005 -0.0016 0.0008 0.0032 0.0002 0.0029 29 FE 4f3+ 0.0001 0.0007 0.0010 0.0011 0.0000 -0.0006 -0.0011 -0.0001 0.0010 0.0000 30 H1 1s 0.0005 0.0276 0.0740 -0.0425 -0.0699 -0.0119 -0.0092 -0.0114 -0.1240 0.2012 31 H1 1s 0.0006 -0.0139 0.0150 0.0341 0.0007 0.0963 0.0283 -0.0100 -0.0507 0.0907 32 H2 1s 0.0011 0.1054 -0.0156 0.1130 -0.0362 0.0171 -0.0144 0.0147 -0.2668 -0.1886 33 H2 1s 0.0008 -0.0090 -0.0184 -0.0025 -0.0623 -0.0837 0.0757 0.0118 -0.1130 -0.0863 34 O1 1s -0.0317 -0.1232 -0.3651 0.1410 0.1514 -0.0240 0.0568 0.0265 0.0015 0.0390 35 O1 1s 0.0369 0.1338 0.4420 -0.1379 -0.1513 0.1102 -0.0679 -0.0692 0.0072 -0.0832 36 O1 2px -0.0155 -0.0055 -0.0216 -0.0181 -0.0699 -0.0276 0.0043 -0.0186 -0.2549 0.4100 37 O1 2px -0.0157 0.0006 -0.0423 -0.0225 -0.0530 -0.0667 -0.0136 -0.0114 -0.2010 0.3373 38 O1 2px 0.0003 0.0281 -0.0096 -0.0554 -0.0406 -0.1351 -0.0210 0.0058 -0.0107 0.0535 39 O23 1s -0.0649 -0.5171 0.1095 -0.2996 0.0487 0.0306 0.0977 -0.0273 -0.0024 -0.0395 40 O23 1s 0.0752 0.6053 -0.1473 0.3205 -0.0762 -0.1186 -0.1031 0.0683 0.0261 0.0822 41 O23 2px 0.0148 -0.0031 0.0508 -0.0232 0.0498 -0.0314 0.0028 0.6898 0.2795 0.2689 42 O23 2px 0.0151 0.0058 0.0274 -0.0198 0.0219 -0.0697 0.0255 0.5775 0.2217 0.2273 43 O23 2px -0.0011 -0.0039 -0.0449 -0.1156 -0.0917 -0.3199 0.0495 0.1506 0.0108 0.0191 44 O23 2py 0.0279 0.0429 -0.0487 -0.0866 0.0322 -0.0293 -0.0145 -0.4268 0.4702 0.2874 45 O23 2py 0.0278 0.0449 -0.0533 -0.0594 0.0054 -0.0426 0.0252 -0.3523 0.3721 0.2342 46 O23 2py -0.0006 -0.0362 -0.0107 0.0004 -0.0020 0.0375 0.0470 -0.0792 0.0215 0.0491 47 N1 1s 0.0214 -0.0173 0.0160 0.0678 -0.0321 0.1131 0.1295 -0.0115 0.0055 0.0139 48 N1 2px -0.0457 0.0425 -0.0373 -0.1598 0.0736 -0.2764 -0.3116 0.0241 -0.0100 -0.0348 49 N1 2px -0.0379 0.0544 -0.0754 -0.1964 0.0053 -0.4297 -0.2438 0.0420 -0.0032 -0.0327 50 N1 2py -0.0791 0.0753 -0.0690 -0.2821 0.1226 -0.4971 -0.5380 0.0488 -0.0172 -0.0590 51 N1 2py -0.0657 0.0693 -0.0670 -0.2667 0.0730 -0.5021 -0.4364 0.0421 -0.0053 -0.0705 52 N1 2pz -0.0635 0.0599 -0.0576 -0.2293 0.0951 -0.4068 -0.4298 0.0324 -0.0162 -0.0491 53 N1 2pz -0.0782 0.0788 -0.0603 -0.2651 0.1354 -0.4534 -0.5319 0.0544 0.0017 -0.0518 54 N2 1s 0.0106 0.0011 -0.0148 -0.0213 -0.0597 -0.0926 0.0737 0.0105 0.0015 -0.0137 55 N2 2px 0.0449 0.0055 -0.0752 -0.1080 -0.2870 -0.4709 0.3566 0.0493 0.0036 -0.0673 56 N2 2px 0.0371 0.0163 -0.0946 -0.1516 -0.2866 -0.5688 0.3037 0.0536 -0.0045 -0.0761 57 N2 2pz -0.0312 -0.0055 0.0547 0.0794 0.2025 0.3389 -0.2475 -0.0289 -0.0034 0.0483 58 N2 2pz -0.0385 0.0007 0.0607 0.0785 0.2361 0.3685 -0.3017 -0.0507 0.0055 0.0499 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.8848 1.1019 1.0121 0.0219 0.0218 0.0180 0.0154 0.0140 0.0124 0.0098 1 FE 1s -0.0008 -0.0025 0.0003 0.1958 -0.0821 -0.0066 0.0587 -0.0131 0.1755 -0.0224 2 FE 1s -0.0012 -0.0048 0.0007 0.5400 -0.2283 -0.0181 0.1568 -0.0427 0.5548 -0.0767 3 FE 1s -0.0012 -0.0066 0.0004 0.1201 -0.0441 -0.0038 0.0622 0.0104 -0.0722 0.0249 4 FE 1s 0.0000 0.0657 -0.0039 -1.5554 0.6472 0.0482 -0.5668 0.1425 -1.8840 0.2741 5 FE 1s 0.0000 -0.0119 0.0010 0.3702 -0.1572 -0.0107 0.1056 -0.0574 0.7071 -0.1353 6 FE 1s 0.0000 -0.0032 0.0001 -0.0041 0.0018 0.0003 0.0091 0.0050 -0.0639 0.0160 7 FE 2px 0.0014 -0.0001 -0.0021 0.0073 0.0164 0.0148 -0.0003 -0.0444 -0.0019 0.0398 8 FE 2px 0.0102 -0.0006 -0.0155 0.0590 0.1324 0.1226 -0.0028 -0.3739 -0.0155 0.3507 9 FE 2px 0.0019 0.0005 0.0123 -0.0203 -0.0495 -0.0338 0.0020 0.2012 0.0070 -0.2110 10 FE 2px -0.0198 -0.0002 -0.0090 -0.0816 -0.1651 -0.2644 0.0015 0.5746 0.0257 -0.4551 11 FE 2px 0.0101 -0.0025 -0.0730 0.0140 0.0340 0.0498 0.0014 -0.0998 -0.0082 -0.2233 12 FE 2pz 0.0000 0.0019 -0.0001 -0.0244 0.0099 0.0008 -0.0180 -0.0037 0.0456 -0.0124 13 FE 2pz 0.0003 0.0138 -0.0004 -0.2004 0.0819 0.0069 -0.1508 -0.0310 0.3836 -0.1078 14 FE 2pz 0.0003 0.0041 -0.0003 0.0158 -0.0077 -0.0013 0.0671 0.0195 -0.2361 0.0674 15 FE 2pz 0.0000 -0.0331 0.0012 0.3966 -0.1584 -0.0102 0.2710 0.0359 -0.4228 0.1507 16 FE 2pz -0.0001 0.0148 -0.0006 0.0054 -0.0005 -0.0014 -0.0397 -0.0095 0.1481 -0.0389 17 FE 3d0 -0.0047 1.2101 -0.0439 0.1867 -0.0762 0.0018 0.4551 0.0319 -0.5559 -0.0639 18 FE 3d0 -0.0012 0.3803 -0.0119 -0.1610 0.0665 -0.0053 -0.5855 -0.0418 0.7778 0.1040 19 FE 3d0 0.0002 0.0322 -0.0004 -0.0771 0.0308 -0.0028 -0.2352 -0.0319 0.3035 0.0107 20 FE 3d1+ -0.7031 0.0336 1.0328 -0.1211 -0.3105 0.1546 0.0075 -0.3302 -0.0285 -0.5727 21 FE 3d1+ -0.2383 0.0100 0.2850 0.1421 0.3824 -0.3065 -0.0154 0.6152 0.0529 1.1163 22 FE 3d1+ 0.0064 -0.0033 -0.0931 0.0641 0.1437 0.0824 0.0013 0.0093 0.0016 0.0124 23 FE 3d2+ -0.9933 -0.0296 -0.7397 -0.1542 -0.3808 0.0481 -0.0038 -0.5208 -0.0279 0.2066 24 FE 3d2+ -0.3311 -0.0093 -0.2023 0.2026 0.4954 -0.0477 0.0081 0.8847 0.0483 -0.3615 25 FE 3d2+ -0.0228 0.0044 0.1195 0.0263 0.0787 -0.1491 -0.0027 0.3430 0.0209 0.0082 26 FE 4f0 0.0001 -0.0021 -0.0001 0.0110 -0.0040 0.0000 0.0164 0.0001 -0.0244 -0.0006 27 FE 4f1+ 0.0008 0.0000 0.0002 -0.0048 -0.0084 0.0011 -0.0007 -0.0041 0.0017 -0.0226 28 FE 4f2+ 0.0000 -0.0001 -0.0010 -0.0041 -0.0129 -0.0019 0.0011 0.0053 -0.0025 0.0106 29 FE 4f3+ 0.0000 -0.0002 0.0000 0.0017 -0.0028 -0.0011 0.0004 0.0061 -0.0102 -0.0033 30 H1 1s 0.0127 0.0185 -0.0348 0.0199 -0.0573 0.3255 -0.2650 0.0664 -0.0224 -0.0671 31 H1 1s 0.0125 0.0030 -0.0604 0.1466 -0.0962 0.4044 -0.1830 0.0498 -0.0030 -0.0769 32 H2 1s -0.0128 0.0404 0.0328 0.0657 0.0199 -0.3345 -0.5214 -0.0643 -0.0628 0.0231 33 H2 1s -0.0126 0.0122 0.0600 0.2953 -0.0886 -0.4203 -0.3580 -0.0512 -0.0162 0.0413 34 O1 1s 0.0034 0.0046 -0.0645 -0.2270 -0.0184 0.1788 -0.2657 0.3048 -0.1606 -0.5216 35 O1 1s -0.0010 -0.0258 0.0986 0.0609 0.0662 -0.1337 0.1036 -0.0528 -0.0848 -0.0170 36 O1 2px 0.0165 0.0261 -0.0801 -0.4394 0.0840 -0.6439 0.2905 -0.0753 0.1517 -0.2893 37 O1 2px 0.0160 0.0351 -0.0862 0.0140 0.0208 0.1587 -0.1217 -0.0055 -0.0826 0.0647 38 O1 2px 0.0019 0.0172 0.0013 -0.0897 0.0518 0.0361 -0.0837 -0.0477 -0.0698 0.1695 39 O23 1s -0.0037 0.0155 0.0634 -0.3456 0.2466 -0.1556 -0.5289 -0.2777 -0.3730 0.3583 40 O23 1s 0.0011 -0.0617 -0.0957 0.0455 -0.1083 0.1388 0.2147 0.0727 -0.1731 -0.0486 41 O23 2px -0.1113 -0.0293 -0.0408 0.6934 0.6240 -0.2901 -0.2792 -0.4413 -0.1988 -0.5174 42 O23 2px -0.1138 -0.0391 -0.0362 -0.1518 -0.3950 0.0362 0.1222 0.4670 0.1178 0.5036 43 O23 2px -0.0380 -0.0143 0.0920 0.0486 -0.1757 -0.0548 0.0820 0.3012 0.0934 0.4797 44 O23 2py 0.0835 -0.0518 -0.0652 0.4254 -0.8092 -0.6307 -0.4824 0.2031 -0.2748 -0.0278 45 O23 2py 0.0843 -0.0690 -0.0744 0.1155 0.2471 0.1686 0.2118 -0.2914 0.1230 -0.2691 46 O23 2py 0.0241 -0.0322 -0.0497 0.2127 0.0150 0.0669 0.1479 -0.2483 0.1003 -0.1370 47 N1 1s 0.0031 -0.0011 -0.0187 0.0601 -0.0067 0.0045 0.0149 -0.0516 0.1424 -0.0099 48 N1 2px -0.0204 0.0002 0.0551 -0.1164 0.0508 -0.0311 -0.0302 0.1722 -0.2650 0.0389 49 N1 2px -0.0018 0.0135 0.1122 -0.1290 -0.0186 -0.0139 -0.0455 -0.0790 -0.1242 0.3328 50 N1 2py -0.0006 0.0007 0.0985 -0.2365 -0.0012 -0.0142 -0.0524 0.1137 -0.4704 0.0582 51 N1 2py -0.0231 0.0223 0.1524 -0.1807 0.0824 -0.1268 -0.0789 0.2210 -0.1974 0.2424 52 N1 2pz -0.0128 0.0175 0.0803 -0.1777 0.0451 -0.0234 -0.0895 0.1429 -0.3290 0.0697 53 N1 2pz -0.0107 -0.0096 0.1277 -0.2265 0.0065 -0.0818 0.0209 0.1191 -0.3647 0.2398 54 N2 1s -0.0031 0.0003 0.0188 0.0203 -0.0261 -0.0082 0.0077 0.0382 0.0751 -0.0272 55 N2 2px -0.0107 0.0052 0.1131 0.0859 -0.1178 -0.0439 0.0304 0.1353 0.2847 -0.0482 56 N2 2px -0.0208 -0.0030 0.1894 0.0859 -0.0671 -0.1239 0.0369 0.1211 0.1323 0.2765 57 N2 2pz 0.0128 0.0048 -0.0810 -0.0728 0.0570 0.0335 -0.0448 -0.1126 -0.1762 0.0355 58 N2 2pz 0.0109 -0.0115 -0.1274 -0.0614 0.1115 0.0937 0.0156 -0.0699 -0.1919 -0.1848 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0094 0.0072 0.0036 0.0035 0.0027 0.0026 0.0022 0.0021 0.0020 0.0020 1 FE 1s 0.0937 -0.0028 0.0142 -0.2322 0.0873 -0.3461 -0.0006 0.0274 -0.4983 -0.2750 2 FE 1s 0.3097 -0.0085 0.0534 -0.8850 0.3587 -1.4364 -0.0092 0.1221 -2.1656 -1.2174 3 FE 1s -0.0654 -0.0002 -0.0251 0.4594 -0.2723 1.1387 0.0319 -0.1256 2.0123 1.2083 4 FE 1s -1.3946 0.0169 -0.2192 3.2038 -0.3628 1.2924 0.2687 -0.0781 -1.4360 -0.7315 5 FE 1s 0.7032 -0.0058 0.0971 -1.4245 0.1523 -0.5776 -0.1537 0.0611 0.5840 0.1694 6 FE 1s -0.0861 0.0018 -0.0060 0.0848 -0.0018 -0.0009 0.0001 0.0036 -0.0919 -0.0420 7 FE 2px 0.0096 0.0775 -0.0260 -0.0015 -0.1221 -0.0323 0.0105 0.0198 -0.0035 0.0115 8 FE 2px 0.0854 0.7077 -0.2631 -0.0152 -1.3349 -0.3543 0.1378 0.2394 -0.0476 0.1433 9 FE 2px -0.0592 -0.5694 0.2743 0.0172 1.6475 0.4350 -0.1834 -0.3104 0.0582 -0.1733 10 FE 2px -0.1032 -0.8879 -0.5316 -0.0430 -0.5104 -0.1761 0.5276 -0.0665 0.1773 -0.3926 11 FE 2px -0.0369 0.0799 0.3533 0.0265 -0.0775 -0.0111 -0.0086 0.0718 -0.0134 0.0431 12 FE 2pz 0.0716 -0.0014 -0.0003 -0.0157 -0.0324 0.1231 0.0111 -0.0039 -0.0668 -0.0294 13 FE 2pz 0.6267 -0.0118 -0.0034 -0.1640 -0.3542 1.3453 0.1308 -0.0472 -0.7964 -0.3635 14 FE 2pz -0.4112 0.0057 0.0044 0.1962 0.4418 -1.6758 -0.1818 0.0661 1.0914 0.4730 15 FE 2pz -0.8323 0.0180 -0.0424 0.5705 -0.0427 0.1344 0.1234 -0.0185 -1.3678 -0.4765 16 FE 2pz 0.2046 -0.0051 0.0212 -0.3066 -0.0617 0.3018 0.0648 -0.0499 0.3911 0.2385 17 FE 3d0 0.4342 -0.0158 -0.0048 0.0342 -0.0290 0.1076 -0.0008 -0.0030 0.0380 0.0114 18 FE 3d0 -0.6996 0.0247 0.0077 -0.0528 0.0525 -0.1901 0.0232 -0.0010 -0.1406 -0.0392 19 FE 3d0 -0.0511 0.0127 0.0092 -0.1914 -0.0535 0.0905 -0.2147 0.0847 0.4536 -0.0257 20 FE 3d1+ -0.0939 0.2817 -0.0300 0.0045 0.0964 0.0218 0.0354 -0.0427 0.0214 -0.0555 21 FE 3d1+ 0.1791 -0.7222 -0.2410 -0.0288 -0.3829 -0.0775 -0.1984 0.2016 -0.1127 0.2925 22 FE 3d1+ 0.0073 0.1541 0.0989 0.0121 0.3011 0.0927 -0.2075 0.0240 -0.0913 0.1191 23 FE 3d2+ 0.0161 -0.4778 0.0685 0.0019 -0.1468 -0.0384 0.0222 0.0123 0.0037 -0.0012 24 FE 3d2+ -0.0214 1.1504 0.0062 0.0084 0.4784 0.1203 -0.0153 -0.0867 0.0177 -0.0653 25 FE 3d2+ -0.0031 -0.2670 -0.0131 -0.0086 -0.3469 -0.1043 0.1478 -0.0081 0.0521 -0.1076 26 FE 4f0 0.0131 -0.0015 -0.0016 -0.0203 -0.0001 -0.1153 -0.3000 0.1258 -0.1273 -0.1046 27 FE 4f1+ 0.0012 -0.0062 -0.0170 -0.0020 0.0840 0.0868 -0.1861 1.1660 -0.2385 0.5214 28 FE 4f2+ -0.0031 0.0136 0.0271 0.0059 0.1948 0.0086 1.0135 0.6160 0.3034 -0.5174 29 FE 4f3+ -0.0054 -0.0095 0.0109 0.0080 0.1163 -0.0526 0.8082 -0.3834 -0.4540 0.9403 30 H1 1s 0.0559 -0.0944 -0.0515 0.0842 0.1721 0.1330 -0.1637 0.0918 0.0556 0.2238 31 H1 1s 0.0410 -0.0612 0.0237 -0.0399 0.1975 0.0143 -0.1905 0.1590 -0.1817 0.1649 32 H2 1s 0.1515 0.0911 0.0356 0.1663 -0.2144 0.0690 0.1362 -0.1001 0.3414 -0.0382 33 H2 1s 0.1265 0.0604 -0.0149 -0.1045 -0.1577 -0.1785 0.1725 -0.1456 -0.0714 -0.2286 34 O1 1s 0.2239 -0.2056 -0.3301 -0.1386 -0.5356 -0.5908 -0.0254 0.0724 -0.2045 0.1233 35 O1 1s 0.1289 -0.1408 -0.2814 -0.1714 -0.5473 -0.5580 -0.1240 0.0590 -0.3739 0.2748 36 O1 2px -0.0308 0.0498 -0.0750 -0.0330 0.0122 -0.0814 -0.0958 0.0705 -0.0510 0.1361 37 O1 2px -0.0645 0.2125 0.1721 0.0673 -0.0415 0.0709 0.3392 -0.2501 0.2105 -0.5167 38 O1 2px -0.0443 0.1462 -0.1096 0.1333 0.0465 0.2867 0.0504 -0.1582 0.1582 -0.0002 39 O23 1s 0.6963 0.1757 0.3617 -0.1930 0.8948 -0.7011 0.0920 -0.0790 -0.2936 -0.1573 40 O23 1s 0.2546 0.1149 0.3195 -0.2632 0.9035 -0.6581 0.3408 -0.1364 -0.4715 -0.2226 41 O23 2px -0.1150 -0.3748 -0.0327 0.0264 -0.1548 0.0604 -0.0158 0.0440 -0.0214 0.0221 42 O23 2px 0.1865 0.6915 0.0910 -0.0509 0.3281 -0.0513 0.1029 -0.1448 0.0481 -0.0572 43 O23 2px 0.1742 0.2677 -0.2127 -0.1652 0.0974 -0.2664 -0.1208 -0.0970 -0.1386 -0.0820 44 O23 2py -0.0201 0.2782 -0.0780 0.0509 0.0130 0.1807 -0.1137 0.0642 -0.0575 0.0683 45 O23 2py 0.0839 -0.1692 0.1649 -0.1004 -0.0976 -0.2785 0.4464 -0.2774 0.1659 -0.2415 46 O23 2py 0.1114 0.0135 0.0304 -0.2462 0.2281 -0.4374 -0.0018 -0.0322 -0.1805 -0.2258 47 N1 1s 0.1386 0.0239 -0.2150 0.2396 0.0598 -0.0597 0.0010 -0.0064 -0.0053 -0.0224 48 N1 2px -0.2137 -0.0648 0.3573 -0.3659 -0.1462 0.0704 0.0071 0.0319 -0.0244 0.0071 49 N1 2px -0.1237 -0.1074 -0.6549 0.7993 0.1597 -0.0092 -0.0370 0.0351 -0.3258 -0.1652 50 N1 2py -0.3750 -0.1582 0.5970 -0.6342 -0.2123 0.1356 -0.0137 0.0315 -0.0440 0.0239 51 N1 2py -0.2790 -0.5082 -1.0517 1.3822 0.0025 -0.0963 0.0604 -0.0364 -0.5173 -0.4333 52 N1 2pz -0.3924 -0.1103 0.4857 -0.5500 -0.1685 0.1311 -0.0141 0.0405 -0.1021 0.0083 53 N1 2pz -0.1602 -0.3574 -0.8815 1.2304 0.0843 -0.2678 0.1458 0.0030 -0.6859 -0.3137 54 N2 1s 0.0651 -0.0331 0.1904 0.1394 -0.0350 -0.0428 -0.0101 0.0121 -0.0132 0.0049 55 N2 2px 0.2107 -0.2012 0.6200 0.4258 -0.1817 -0.1434 -0.0232 0.0491 -0.0096 0.0542 56 N2 2px 0.2070 -0.4952 -1.0697 -0.9181 0.0849 0.0549 0.0764 -0.0740 0.3601 0.1265 57 N2 2pz -0.1943 0.1368 -0.4291 -0.3170 0.1070 0.1044 0.0304 -0.0459 -0.0163 -0.0611 58 N2 2pz -0.1142 0.3445 0.7555 0.6977 0.0105 -0.1251 -0.0285 -0.0144 -0.3816 -0.0956 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1446 -0.0093 0.3979 -0.0047 0.0054 0.0436 0.3068 0.0658 0.0046 0.0070 2 FE 1s -0.6598 -0.0431 1.8666 -0.0185 0.0304 0.2400 1.6920 0.3277 0.0290 0.0373 3 FE 1s 0.7295 0.0441 -1.9618 0.0142 -0.0452 -0.3362 -2.3480 -0.1592 -0.0491 -0.0478 4 FE 1s -0.7964 0.0293 0.5814 0.0468 0.1803 1.0381 7.6795 1.8898 0.1889 0.1933 5 FE 1s 0.0565 -0.0078 -0.2677 -0.0260 -0.0560 -0.3039 -2.4863 -1.8307 -0.0635 -0.0749 6 FE 1s 0.0210 -0.0023 0.0242 -0.0013 -0.0034 -0.0236 -0.1422 0.0734 -0.0012 -0.0003 7 FE 2px -0.0021 -0.0477 -0.0011 0.0066 0.0006 0.0001 0.0003 0.0003 -0.0061 0.0032 8 FE 2px -0.0272 -0.6526 -0.0160 0.1729 0.0934 -0.0209 0.0031 0.0045 -0.1492 0.2146 9 FE 2px 0.0342 0.9445 0.0252 -0.2916 -0.2083 -0.0242 0.0059 -0.0073 0.3055 -0.4288 10 FE 2px 0.0938 -0.5953 -0.0454 2.0894 1.3882 1.0337 -0.1900 0.0172 -0.0848 1.1049 11 FE 2px -0.0086 -0.1070 -0.0013 -0.1985 0.0866 0.1164 -0.0277 0.0010 0.0461 1.2630 12 FE 2pz 0.0058 0.0009 -0.0153 -0.0008 0.0002 0.0005 0.0027 0.0051 0.0002 -0.0002 13 FE 2pz 0.0664 0.0052 -0.2110 -0.0131 0.0005 -0.0160 -0.1068 -0.0847 0.0016 0.0031 14 FE 2pz -0.1063 -0.0083 0.3398 0.0176 0.0008 0.0353 0.2234 0.0372 0.0002 -0.0054 15 FE 2pz 0.3406 0.0033 0.0745 -0.0237 -0.0548 -0.3162 -2.1094 0.9563 -0.0624 -0.0384 16 FE 2pz -0.0779 0.0051 0.0815 0.0270 0.0337 0.2496 1.8334 0.2639 0.0132 0.0236 17 FE 3d0 0.0073 -0.0042 0.1655 0.0000 -0.0021 -0.0188 -0.1247 0.1288 -0.0003 -0.0023 18 FE 3d0 -0.0439 0.0137 -0.5184 -0.0002 0.0099 0.0641 0.4265 -0.4183 0.0013 0.0103 19 FE 3d0 0.0389 -0.0319 0.6016 -0.0299 -0.0298 -0.1500 -1.1423 -0.2851 0.0396 -0.0373 20 FE 3d1+ 0.0135 -0.0286 -0.0059 0.3126 0.0459 0.0143 -0.0040 0.0003 0.0767 -0.1272 21 FE 3d1+ -0.0699 -0.0559 0.0177 -1.4802 -0.3469 -0.2693 0.0526 -0.0014 -0.5385 0.5364 22 FE 3d1+ -0.0407 -0.5289 -0.0130 0.8218 -0.7939 -1.2089 0.1942 -0.0151 1.1945 -1.7242 23 FE 3d2+ 0.0009 0.0897 0.0036 -0.0695 0.0287 -0.1870 0.0281 -0.0033 -0.0426 -0.1295 24 FE 3d2+ 0.0140 -0.2141 -0.0136 0.4947 -0.0116 0.8498 -0.1312 0.0115 0.2684 0.5204 25 FE 3d2+ 0.0288 0.7273 0.0241 -0.1859 1.0775 -2.1423 0.3204 -0.0141 -0.5204 -1.5661 26 FE 4f0 1.3420 -0.0243 -0.0194 -0.0079 0.0063 0.0235 0.1622 -0.0983 0.0001 0.0018 27 FE 4f1+ -0.1163 0.3972 0.0077 0.2495 0.1182 0.1260 -0.0212 0.0032 0.0243 -0.0148 28 FE 4f2+ 0.1525 -0.2428 -0.0044 -0.2756 -0.1852 -0.0380 0.0097 0.0019 0.0168 -0.0608 29 FE 4f3+ 0.2210 0.0359 0.0666 0.0211 0.0012 0.0059 0.0289 -0.1233 0.0026 -0.0019 30 H1 1s 0.0055 -0.6888 0.5973 -0.4161 0.5266 0.0593 -0.1837 -0.0876 -0.0594 -0.1651 31 H1 1s 0.0460 -0.4257 -0.0302 0.0819 -1.3081 -0.6870 -0.2759 0.5307 -1.0466 0.8180 32 H2 1s 0.1565 0.6410 1.2284 0.4506 -0.5312 -0.1280 -0.3315 -0.1993 0.0495 0.1843 33 H2 1s 0.2465 0.4298 -0.0103 -0.0942 1.2366 0.5114 -0.8656 1.1021 0.9047 -0.9492 34 O1 1s 0.0063 0.2802 -0.3388 -0.8794 -0.3987 -0.2607 -0.3066 0.2810 0.6733 -0.3561 35 O1 1s 0.0678 0.4223 -0.5452 -1.4685 -0.8345 -0.4400 -0.5872 0.5707 1.6058 -0.9818 36 O1 2px 0.0065 -0.2737 0.1277 -0.1894 -0.3029 -0.2084 -0.0377 0.2397 -0.2740 0.0735 37 O1 2px -0.0808 0.8838 -0.4586 0.9762 0.8896 0.8768 0.4325 -0.8478 0.9085 -0.1661 38 O1 2px -0.0359 0.2180 0.0180 0.3080 -0.2956 0.5748 1.0568 0.5184 0.4816 -0.6438 39 O23 1s 0.0810 -0.2524 -0.7497 0.8585 0.3886 0.0865 -0.7290 0.5780 -0.6375 0.3858 40 O23 1s 0.2877 -0.3744 -1.2152 1.4447 0.8184 0.1043 -1.3741 1.1725 -1.5457 1.0482 41 O23 2px -0.0484 -0.1758 -0.1405 -0.0727 -0.2909 0.2646 0.0455 -0.2362 -0.2888 -0.2269 42 O23 2px 0.2336 0.5188 0.4852 0.3525 0.6461 -0.7345 -0.4990 0.8428 0.8704 0.4375 43 O23 2px 0.0576 0.5983 0.0069 -0.1947 -0.5419 -0.9912 -0.9477 -0.5170 -0.0529 -3.4580 44 O23 2py -0.0924 -0.2097 -0.2378 -0.1886 -0.1648 -0.3450 0.1822 -0.4188 -0.1125 0.2359 45 O23 2py 0.4434 0.6964 0.8259 0.9645 0.5783 1.1096 -1.1879 1.4868 0.3903 -0.5232 46 O23 2py 0.1222 -0.1131 -0.0430 0.4285 -0.1237 0.7343 -2.0866 -0.8770 0.4619 1.1475 47 N1 1s -0.0124 0.0605 -0.0288 -0.0300 -0.0057 -0.0262 -0.0303 -0.0543 -0.0126 -0.0014 48 N1 2px -0.0104 -0.1371 0.0770 0.1297 0.2887 -0.2602 0.1913 -0.2275 -0.7072 -0.4968 49 N1 2px -0.0518 0.0219 0.0926 -0.4041 0.0037 0.4913 0.0093 0.0106 -0.9015 0.1918 50 N1 2py -0.0185 -0.1512 0.1359 0.0226 -0.2833 0.5262 0.2140 -0.3688 0.2920 0.2015 51 N1 2py -0.0526 0.1585 0.1554 0.2718 0.3191 -0.3544 0.2072 0.0285 0.0417 -0.2441 52 N1 2pz 0.0031 -0.1676 0.0545 0.0275 -0.1104 -0.3633 -0.3757 0.4474 0.3752 0.0953 53 N1 2pz -0.0729 0.0750 -0.3280 -0.0330 0.1900 -0.0363 0.0589 0.4704 -0.1503 0.2163 54 N2 1s -0.0100 -0.0560 -0.0162 0.0271 0.0039 0.0251 -0.0198 -0.0252 0.0099 -0.0042 55 N2 2px -0.0069 -0.1885 -0.0850 0.0799 -0.1040 0.2514 -0.1946 0.2234 -0.0890 -0.0696 56 N2 2px 0.0609 0.1445 -0.0901 0.0609 0.2827 -0.1015 -0.0707 -0.0135 -0.4358 -0.1073 57 N2 2pz 0.0195 0.1621 0.0308 -0.0299 0.1041 0.2669 -0.2477 0.2323 -0.3666 -0.0919 58 N2 2pz -0.0524 -0.0412 -0.1659 0.0266 -0.1736 0.0458 0.0325 0.2404 0.1474 -0.1846 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.1129 0.0027 -0.0106 -0.1893 -0.0899 0.0161 -0.0005 -0.0002 -0.0266 -0.0001 2 FE 1s 0.6853 0.0168 -0.0676 -1.2281 -0.6641 -0.1047 0.0125 -0.0048 0.0588 -0.0018 3 FE 1s -1.0873 -0.0251 0.1095 2.1383 1.0989 0.1101 -0.0185 0.0088 -0.0866 0.0029 4 FE 1s 5.4690 0.0806 -0.0994 -2.4309 0.2681 0.7670 0.0054 -0.0153 -0.9942 0.0292 5 FE 1s -1.9975 -0.0340 0.0018 -0.4375 0.0727 2.0313 -0.0827 0.0035 -1.8171 -0.0046 6 FE 1s -0.0172 0.0013 -0.0015 0.0290 -0.1284 -0.9209 0.0403 -0.0011 0.5785 -0.0026 7 FE 2px -0.0001 0.0077 -0.0154 0.0000 0.0004 0.0013 -0.0166 -0.0722 -0.0038 -0.0541 8 FE 2px -0.0028 -0.0540 0.1696 -0.0051 -0.0031 0.0036 0.0172 0.0171 -0.0018 -0.0092 9 FE 2px 0.0061 0.0430 -0.3704 0.0124 0.0104 -0.0058 -0.0476 -0.1046 -0.0007 -0.0536 10 FE 2px -0.0458 0.4746 0.6186 -0.0198 -0.0292 0.0323 0.5592 0.2872 0.0117 -0.4495 11 FE 2px -0.0342 0.2532 -0.4638 0.0069 -0.0061 -0.0320 -0.8416 0.3735 -0.0187 0.3385 12 FE 2pz 0.0009 0.0002 -0.0007 -0.0058 0.0038 0.1288 -0.0073 -0.0005 -0.1215 0.0000 13 FE 2pz 0.1013 0.0007 0.0087 0.2105 0.0587 -0.1058 0.0029 -0.0006 -0.0062 -0.0004 14 FE 2pz -0.1463 0.0003 -0.0270 -0.6313 -0.2210 0.3580 -0.0133 -0.0003 -0.1234 0.0010 15 FE 2pz -1.3392 -0.0187 0.1064 2.9767 0.3116 -2.0509 0.0812 0.0066 1.1581 -0.0133 16 FE 2pz 0.4144 0.0062 0.0314 0.6314 1.1189 2.5283 -0.1458 0.0021 -0.9096 -0.0196 17 FE 3d0 -0.0351 -0.0002 -0.0046 -0.0398 -0.1365 0.0233 -0.0002 0.0000 -0.0202 0.0004 18 FE 3d0 0.1745 0.0010 0.0242 0.2020 0.7241 -0.1342 0.0015 0.0016 0.0698 0.0009 19 FE 3d0 -0.1066 -0.0028 -0.1787 -1.7702 -4.9394 1.2232 -0.0367 -0.0269 0.1140 -0.0557 20 FE 3d1+ 0.0007 0.0376 0.0102 -0.0004 -0.0015 -0.0018 -0.0365 0.0258 -0.0008 -0.0050 21 FE 3d1+ 0.0048 -0.2196 0.0234 -0.0018 0.0047 0.0097 0.1785 -0.1668 0.0041 0.0671 22 FE 3d1+ 0.0163 -1.5188 -0.0537 -0.0032 0.0169 0.0080 0.2090 0.6831 0.0028 -0.1480 23 FE 3d2+ 0.0039 -0.0734 0.0777 -0.0025 -0.0005 0.0002 0.0060 -0.0412 0.0003 -0.0004 24 FE 3d2+ -0.0189 0.4531 -0.4547 0.0166 0.0061 -0.0029 -0.0539 0.2026 -0.0024 -0.0543 25 FE 3d2+ 0.0380 -2.0930 2.9322 -0.1143 -0.0745 0.0309 0.5034 0.1488 0.0277 1.2796 26 FE 4f0 0.0334 0.0017 -0.0038 -0.1344 0.0114 0.0256 -0.0017 -0.0014 -0.0079 0.0005 27 FE 4f1+ -0.0004 0.0264 0.0229 0.0019 -0.0003 0.0012 0.0308 0.0122 0.0006 -0.0016 28 FE 4f2+ 0.0027 -0.0489 -0.0307 0.0000 0.0003 0.0025 0.0240 0.0129 -0.0002 -0.0138 29 FE 4f3+ -0.0172 -0.0005 -0.0073 -0.1519 -0.0610 0.0136 -0.0004 -0.0006 0.0049 -0.0014 30 H1 1s 0.1335 -0.0983 0.3526 0.2338 0.3364 0.0221 0.3253 -0.2826 -0.1376 -0.3453 31 H1 1s -1.5272 -0.0841 -0.0788 0.2393 -0.0827 -0.7330 -1.3575 1.2125 0.7569 2.0080 32 H2 1s 0.2750 0.0908 -0.2913 0.4888 0.6830 -0.0116 -0.3165 0.2853 -0.2842 0.3535 33 H2 1s -3.1268 0.0733 0.0719 0.5353 -0.1015 -1.2543 1.3867 -1.1997 1.5404 -2.0294 34 O1 1s 0.4148 -0.2288 -0.7185 0.8653 -0.0627 0.0933 0.0220 -0.0326 0.0159 -0.2470 35 O1 1s 0.8498 -0.4968 -1.6738 1.9796 0.1406 0.2181 0.2468 -0.2387 -0.0643 -0.9903 36 O1 2px -0.2468 -0.1102 0.1176 0.2246 0.1128 -0.0508 0.0358 -0.0096 0.0108 0.0196 37 O1 2px 0.9636 0.5211 -0.4244 -1.2906 -0.7042 0.3553 -0.0624 -0.0082 -0.1347 -0.2373 38 O1 2px 1.0063 0.1532 -0.3160 -0.1557 -0.2979 1.0825 1.6651 -1.2779 -0.7437 -2.4237 39 O23 1s 0.8366 0.2200 0.7959 1.6382 -0.2204 0.1943 -0.0367 0.0330 0.0418 0.2393 40 O23 1s 1.7188 0.4779 1.8749 3.7412 0.0550 0.4215 -0.2764 0.2402 -0.1046 0.9762 41 O23 2px 0.2710 0.2728 0.2226 -0.2365 -0.1215 0.0520 -0.0322 -0.0052 -0.0102 0.0329 42 O23 2px -1.0335 -0.8670 -0.5711 1.3275 0.7303 -0.3497 0.2200 0.0683 0.1337 -0.1864 43 O23 2px -0.9139 -0.6396 2.1014 0.1275 0.3103 -0.9469 1.1918 -0.9633 0.7775 -0.8001 44 O23 2py 0.4382 -0.2806 -0.0253 -0.4014 -0.1991 0.0973 0.0552 -0.0113 -0.0171 0.0018 45 O23 2py -1.7178 1.0761 0.0407 2.2829 1.2308 -0.6393 -0.1694 -0.0286 0.2253 -0.1574 46 O23 2py -1.7851 0.5093 -1.5195 0.3824 0.6271 -1.6594 1.3390 -0.8980 1.3109 -2.3423 47 N1 1s -0.0974 0.0036 -0.0709 -0.0468 0.0849 1.0974 0.3452 -0.8435 1.0487 0.7630 48 N1 2px -0.0999 0.1853 -0.9769 0.3033 -0.1317 0.1061 0.5639 0.5187 0.0106 0.1643 49 N1 2px 0.0511 1.0673 -1.1727 -0.0444 -0.7015 -0.1263 -0.8414 -0.9401 0.1405 -0.3990 50 N1 2py -0.2381 -0.5101 0.2567 0.4664 -0.2728 0.0933 -0.6184 -0.5716 -0.0136 0.0203 51 N1 2py 0.0421 -1.2718 1.0132 -0.1975 -1.2773 -0.0699 1.1732 0.7475 0.3119 0.1891 52 N1 2pz 0.2319 0.5062 0.1741 -0.5861 0.5420 0.2290 0.4457 0.1477 0.5286 0.0898 53 N1 2pz 0.4131 0.7318 0.3280 -0.2247 1.5764 -1.3288 -0.4537 -0.4197 -0.6094 -0.1212 54 N2 1s -0.0473 -0.0055 0.0691 -0.0264 0.0346 0.5159 -0.4602 0.8416 0.5061 -0.7538 55 N2 2px 0.1411 -0.3446 -0.2827 -0.2638 0.1581 -0.0901 -0.2454 -0.2397 -0.0041 0.0809 56 N2 2px -0.0123 -0.5724 0.3608 0.0740 0.7164 0.1092 0.5767 0.1935 -0.1483 0.0153 57 N2 2pz 0.1423 -0.5028 -0.1863 -0.2846 0.2692 0.0716 -0.4865 -0.1554 0.2503 -0.1213 58 N2 2pz 0.2151 -0.7228 -0.2692 -0.1048 0.8030 -0.6179 0.5799 0.4437 -0.2871 0.2173 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0404 -0.0018 -0.0751 -0.0015 -0.0037 -0.0012 2.4269 -0.0999 2 FE 1s 0.1249 -0.0005 0.0261 -0.0100 -0.0580 0.0012 2.4879 -0.1129 3 FE 1s -0.3163 -0.0006 -0.1409 0.0168 0.1009 -0.0040 -1.5559 0.0907 4 FE 1s 2.1829 0.0249 1.9456 -0.0294 -0.1803 -0.0061 1.3354 -0.2262 5 FE 1s -0.9928 0.0060 0.8183 -0.0739 -0.4690 0.0171 -0.5204 -1.9186 6 FE 1s 0.2213 -0.0026 -0.2988 0.0262 0.1625 -0.0074 0.1139 1.9321 7 FE 2px 0.0008 0.1108 -0.0007 1.7044 -0.2324 0.3692 0.0008 -0.0003 8 FE 2px -0.0003 0.0248 0.0005 1.1604 -0.1580 0.2630 0.0005 -0.0002 9 FE 2px 0.0026 0.0950 -0.0024 -0.6713 0.0910 -0.1661 -0.0002 0.0000 10 FE 2px 0.0025 -0.5932 0.0108 -0.0210 0.0266 1.4062 0.0013 0.0018 11 FE 2px -0.0124 -0.1954 -0.0076 0.8524 -0.1782 -3.7260 -0.0039 -0.0038 12 FE 2pz -0.0229 0.0026 0.0519 0.2426 1.7412 -0.0268 -0.0166 0.0064 13 FE 2pz -0.0320 0.0019 0.0138 0.1692 1.2113 -0.0195 -0.0323 0.0029 14 FE 2pz 0.0766 -0.0015 0.0297 -0.1055 -0.7464 0.0138 0.0715 0.0017 15 FE 2pz -0.6889 -0.0008 -0.5492 0.0921 0.5987 -0.0177 -0.3165 -0.1794 16 FE 2pz -2.2761 -0.0244 -1.1235 -0.0529 -0.3254 0.0230 -0.1718 0.1939 17 FE 3d0 0.0051 0.0002 0.0089 0.0000 0.0011 0.0003 -0.0004 0.0013 18 FE 3d0 0.0220 -0.0016 -0.1214 0.0061 0.0364 -0.0023 -0.0251 0.0138 19 FE 3d0 -1.5655 0.0242 2.2646 -0.0572 -0.3527 0.0146 0.2590 -0.3608 20 FE 3d1+ 0.0003 -0.0030 0.0002 -0.0035 0.0003 -0.0098 0.0000 0.0000 21 FE 3d1+ -0.0020 0.0415 -0.0013 0.0466 -0.0057 0.0306 0.0002 0.0000 22 FE 3d1+ 0.0068 0.1383 0.0005 -0.1254 0.0242 0.4225 0.0002 0.0000 23 FE 3d2+ -0.0001 -0.0017 -0.0004 0.0003 0.0000 0.0006 0.0000 -0.0001 24 FE 3d2+ 0.0013 0.0296 0.0012 -0.0248 0.0032 0.0056 0.0001 0.0005 25 FE 3d2+ -0.0347 -1.0255 0.0124 0.4527 -0.0749 -0.9849 -0.0017 -0.0011 26 FE 4f0 -0.0006 0.0004 0.0009 -0.0015 -0.0053 0.0007 0.0085 0.0032 27 FE 4f1+ -0.0006 0.0057 0.0002 -0.0020 -0.0006 0.0023 0.0000 0.0001 28 FE 4f2+ 0.0009 0.0039 -0.0005 0.0034 0.0000 -0.0068 0.0000 0.0000 29 FE 4f3+ -0.0137 -0.0007 -0.0012 0.0010 -0.0041 -0.0003 0.0066 0.0027 30 H1 1s 0.1458 -0.1357 0.1954 0.0166 -0.0170 0.0279 -0.0042 -0.0014 31 H1 1s -0.6925 0.6559 -1.3800 0.3168 0.1046 -0.8124 -0.1405 0.0762 32 H2 1s 0.2750 0.1451 0.3981 -0.0219 -0.0294 -0.0335 -0.0088 -0.0014 33 H2 1s -1.2672 -0.7100 -2.7920 -0.2443 0.3760 0.8224 -0.2771 0.1469 34 O1 1s -0.1592 0.1903 0.1462 -0.0738 0.0135 0.1371 -0.0490 0.0285 35 O1 1s -0.2815 0.5005 0.5307 -0.3003 0.0860 0.4899 -0.1393 0.0615 36 O1 2px -0.0184 0.0088 -0.0160 0.0333 -0.0082 -0.0047 -0.0156 -0.0055 37 O1 2px 0.1605 -0.1218 0.2456 -0.1363 -0.0482 0.0993 0.1558 0.0211 38 O1 2px 0.3454 -0.3668 1.5399 -0.7857 -0.0789 2.6989 0.1835 -0.2948 39 O23 1s -0.3457 -0.1834 0.3008 0.0764 -0.0093 -0.1412 -0.0989 0.0574 40 O23 1s -0.6504 -0.4759 1.0940 0.3204 0.0238 -0.5053 -0.2815 0.1248 41 O23 2px 0.0173 -0.0167 0.0165 0.0082 0.0031 0.0429 0.0157 0.0055 42 O23 2px -0.1522 0.0471 -0.2476 0.0005 0.0646 -0.2586 -0.1560 -0.0214 43 O23 2px -0.2725 -1.0134 -1.5411 -0.6402 0.3695 2.8540 -0.1774 0.2952 44 O23 2py 0.0310 0.0193 0.0269 0.0342 0.0009 -0.0289 0.0271 0.0093 45 O23 2py -0.2655 -0.1719 -0.4204 -0.1170 0.1391 0.2523 -0.2698 -0.0356 46 O23 2py -0.4617 0.0946 -2.7028 -0.4160 0.4838 1.4665 -0.3093 0.5094 47 N1 1s 0.6698 -0.0741 0.0523 0.0119 -0.0402 -0.1471 0.0208 0.1620 48 N1 2px 0.2464 -0.8922 -0.1053 0.1262 -0.0048 -0.1859 0.0052 0.0460 49 N1 2px -0.5535 2.2054 0.4577 -0.5577 0.0854 1.2099 0.0680 -0.2825 50 N1 2py 0.4364 0.1013 -0.2038 -0.0316 0.0288 0.0615 0.0093 0.0793 51 N1 2py -0.9968 -0.4517 0.8435 0.1597 -0.0318 -0.0495 0.1149 -0.4915 52 N1 2pz -0.7147 0.4398 0.3270 0.0215 0.0010 -0.1191 0.0071 0.0357 53 N1 2pz 2.6306 -0.9308 -1.2689 -0.0757 0.2001 0.6781 0.0480 -0.1603 54 N2 1s 0.3567 0.0754 0.0239 -0.0188 -0.0141 0.1487 0.0103 0.0807 55 N2 2px -0.2482 -0.3555 0.1225 0.0297 -0.0188 -0.0399 -0.0056 -0.0463 56 N2 2px 0.5615 0.6951 -0.4928 -0.1363 0.0349 0.5613 -0.0655 0.2851 57 N2 2pz -0.3485 -0.4358 0.1731 -0.0202 0.0075 0.1187 0.0034 0.0174 58 N2 2pz 1.3013 0.9165 -0.6564 0.1185 0.0617 -0.6928 0.0236 -0.0801 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9915 1.9894 1.9850 1.9799 1.9784 1.9735 1.0083 0.9880 0.0201 0.0175 1 FE 2py 0.0640 -0.1160 -0.0850 -0.0093 0.0103 0.0207 0.0009 0.0024 -0.0280 0.0054 2 FE 2py 0.4201 -0.7678 -0.5706 -0.0635 0.0705 0.1423 0.0069 0.0172 -0.2279 0.0457 3 FE 2py 0.2301 -0.3809 -0.3281 -0.0223 0.0241 0.0572 -0.0104 -0.0069 0.0848 0.0006 4 FE 2py 0.0675 -0.0421 0.1170 0.0149 -0.0181 -0.0528 0.0156 -0.0068 0.3440 -0.1435 5 FE 2py 0.0349 -0.1376 0.2687 -0.0316 0.0369 0.0191 0.0529 0.0464 -0.0837 0.0110 6 FE 3d2- -0.0138 -0.0332 0.0384 0.0484 -0.0484 0.0647 -1.2164 0.3643 -0.1879 -0.0078 7 FE 3d2- -0.0075 -0.0366 0.0500 0.0369 -0.0367 0.0362 -0.3186 0.1012 0.1948 -0.0294 8 FE 3d2- 0.0152 -0.1005 0.1955 -0.0189 0.0257 0.0655 0.0913 0.0675 -0.0453 0.0751 9 FE 3d1- -0.0346 -0.0453 0.0601 -0.0364 0.0445 0.1172 -0.3861 -1.2143 0.1531 0.0834 10 FE 3d1- -0.0229 -0.0571 0.0844 -0.0306 0.0365 0.0648 -0.0928 -0.3137 -0.1132 -0.1591 11 FE 3d1- 0.0222 -0.0882 0.1749 -0.0284 0.0331 0.0434 0.0604 0.0691 -0.1597 0.0602 12 FE 4f3- -0.0011 0.0018 0.0017 -0.0023 -0.0024 0.0000 0.0001 0.0001 -0.0036 0.0001 13 FE 4f2- 0.0011 0.0014 0.0022 -0.0023 0.0023 -0.0030 -0.0012 -0.0003 -0.0127 -0.0012 14 FE 4f1- 0.0016 -0.0003 0.0002 0.0005 -0.0007 -0.0032 -0.0004 0.0000 0.0038 0.0009 15 H2 1s -0.1106 -0.1195 0.0289 -0.0047 -0.0103 -0.3415 -0.0350 -0.0464 0.0091 -0.5880 16 H2 1s -0.0258 0.0607 -0.1535 0.0044 -0.0142 -0.1599 -0.0704 -0.0675 0.0705 -0.7008 17 O1 2py 0.0308 -0.0190 0.0086 0.0656 -0.5864 0.0422 0.0486 -0.0613 -0.6633 -0.1106 18 O1 2py 0.0218 -0.0094 -0.0091 0.0526 -0.4910 0.0378 0.0415 -0.0598 0.3962 0.0864 19 O1 2py -0.0177 0.0812 -0.1646 0.0045 -0.1302 -0.0097 -0.0382 -0.0433 0.1927 0.0330 20 O23 1s 0.5481 0.3052 0.0508 -0.0317 0.0306 -0.0637 -0.0807 -0.0696 -0.2138 -0.3809 21 O23 1s -0.6680 -0.2869 -0.1976 0.0863 -0.0883 0.1303 0.1256 0.0949 0.1346 0.2524 22 O23 2px -0.0411 0.0617 -0.0357 -0.7235 -0.1229 0.3388 0.0041 0.1033 0.7313 -0.4683 23 O23 2px -0.0515 0.0527 -0.0510 -0.6051 -0.1094 0.2766 0.0134 0.1046 -0.3852 0.0516 24 O23 2px 0.0043 -0.0045 0.0294 -0.1585 -0.0456 0.0572 0.0300 0.0359 -0.1780 -0.0132 25 O23 2py -0.0130 0.0722 -0.0579 0.4318 0.0915 0.6053 0.1035 0.0571 -0.0591 -1.0440 26 O23 2py -0.0473 0.0746 -0.1178 0.3654 0.0726 0.4981 0.1058 0.0619 0.1259 0.2728 27 O23 2py -0.0295 0.1554 -0.2820 0.1080 0.0108 0.0657 -0.0245 -0.0244 0.0626 0.0492 28 N1 1s 0.0224 -0.0887 0.1685 -0.0133 0.0171 0.0290 0.0217 0.0235 -0.0467 -0.0042 29 N1 2px -0.0577 0.2206 -0.4321 0.0300 -0.0461 -0.0716 -0.0728 -0.0627 0.1056 0.0020 30 N1 2px -0.0561 0.2295 -0.4464 0.0295 -0.0357 -0.0829 -0.1044 -0.1012 0.0699 -0.0700 31 N1 2py -0.0974 0.3770 -0.7371 0.0561 -0.0684 -0.1246 -0.1170 -0.1173 0.1686 -0.0041 32 N1 2py -0.1326 0.4602 -0.9096 0.0616 -0.0831 -0.1400 -0.2011 -0.1876 0.1351 -0.0870 33 N1 2pz -0.0828 0.3140 -0.6140 0.0377 -0.0507 -0.1026 -0.0950 -0.0993 0.1038 -0.0072 34 N1 2pz -0.0906 0.3419 -0.6724 0.0650 -0.0799 -0.1092 -0.1539 -0.1424 0.2049 -0.0736 35 N2 2py 0.0013 -0.0024 0.0054 -0.0038 0.0001 -0.0001 0.0045 -0.0044 -0.0069 -0.0038 36 N2 2py -0.0180 0.0318 -0.0688 0.0091 -0.0074 0.0017 -0.0101 -0.0062 0.0060 0.0176 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0129 0.0101 0.0079 0.0058 0.0036 0.0027 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0008 -0.0722 -0.0358 -0.0545 0.0244 -0.1268 -0.0070 -0.0128 -0.0127 0.0480 2 FE 2py -0.0065 -0.6321 -0.3205 -0.5147 0.2474 -1.3917 -0.0991 -0.1618 -0.1573 0.6635 3 FE 2py 0.0051 0.3984 0.2625 0.4484 -0.2546 1.7204 0.1316 0.1998 0.2175 -0.9574 4 FE 2py 0.0062 0.8903 0.4597 0.5468 0.5438 -0.5604 -0.5500 0.3768 -0.1505 0.6244 5 FE 2py 0.0001 0.0996 -0.2274 -0.0131 -0.3659 -0.0729 0.0235 -0.0479 -0.0577 0.0986 6 FE 3d2- 0.0029 0.4084 -0.0441 -0.6527 0.1058 0.1701 0.0324 -0.0097 0.0033 0.1015 7 FE 3d2- -0.0045 -0.6458 0.2255 1.4425 -0.0768 -0.5394 -0.0217 -0.0505 -0.0282 -0.2444 8 FE 3d2- -0.0069 -0.2696 -0.2780 -0.0850 0.0088 0.3371 0.1542 -0.1004 0.0042 0.7066 9 FE 3d1- -0.0022 0.0916 -0.7401 0.1017 0.0011 0.1046 -0.0497 0.0602 0.0133 0.0351 10 FE 3d1- 0.0034 -0.1742 1.5177 -0.0240 0.2867 -0.4244 0.2536 -0.3013 -0.0532 0.0191 11 FE 3d1- 0.0017 -0.0349 -0.0431 -0.1233 -0.0840 0.3294 0.2422 -0.1488 0.0247 0.5756 12 FE 4f3- -0.0237 -0.0114 -0.0072 -0.0098 0.0112 -0.1340 0.8795 1.0642 -0.2634 0.0299 13 FE 4f2- -0.0021 0.0065 -0.0050 0.0162 0.0223 -0.1641 0.8122 -0.4386 0.9808 -0.2151 14 FE 4f1- -0.0011 0.0028 -0.0248 0.0181 0.0187 -0.0059 0.5731 -0.6979 -0.9658 -0.4081 15 H2 1s 0.0028 -0.1116 0.0405 -0.2129 -0.0573 -0.3270 -0.3340 0.2978 0.0754 -1.1429 16 H2 1s 0.0034 -0.1012 0.0426 -0.1451 0.0298 -0.3008 -0.4179 0.3679 0.1383 -0.7373 17 O1 2py 0.5376 0.1750 -0.0590 0.2758 -0.0177 -0.0910 -0.0228 0.0173 -0.0060 0.0243 18 O1 2py -0.5066 -0.1849 0.1324 -0.4832 0.0290 0.2115 0.0891 -0.0534 0.0078 -0.0507 19 O1 2py -0.3234 -0.1301 0.1767 -0.1966 0.1173 0.0033 0.0112 -0.0682 0.0881 -0.3185 20 O23 1s -0.0009 -0.9672 0.2274 -0.2485 -0.5430 1.1654 -0.0819 0.2058 -0.0359 0.4918 21 O23 1s 0.0011 -0.0525 -0.0665 -0.1742 -0.4698 1.1811 -0.3382 0.4029 -0.1417 0.7386 22 O23 2px 0.9357 -0.0014 -0.1227 -0.2116 0.0807 0.0581 0.1412 -0.1073 -0.0190 0.2135 23 O23 2px -0.8836 0.0926 -0.1741 0.2277 -0.1721 -0.1604 -0.4838 0.4298 0.0700 -0.6967 24 O23 2px -0.5612 -0.0377 -0.1274 0.0637 0.0019 0.1138 -0.1552 0.0198 0.0421 0.0967 25 O23 2py -0.5357 0.3655 -0.3181 0.1791 0.1009 -0.0716 0.1657 -0.1814 -0.0385 0.4150 26 O23 2py 0.5108 -0.2253 -0.0486 -0.5649 -0.2366 0.1376 -0.6426 0.6492 0.1363 -1.3043 27 O23 2py 0.3221 -0.3417 0.1266 -0.2872 0.2421 0.1668 -0.0097 0.1764 0.1758 -0.4634 28 N1 1s -0.0005 -0.0769 -0.0557 0.0013 0.3438 0.0688 -0.0175 0.0211 0.0086 -0.1035 29 N1 2px -0.0176 0.0945 0.1389 0.0920 -0.5543 -0.1689 0.0311 -0.0412 -0.0132 0.1445 30 N1 2px 0.0138 0.1096 0.4640 0.3187 0.9662 -0.0201 -0.0593 0.1423 0.0161 -0.1429 31 N1 2py 0.0127 0.2285 0.2950 0.0759 -0.9690 -0.3144 0.0412 -0.0738 -0.0412 0.3034 32 N1 2py -0.0053 -0.1395 0.7118 0.4931 1.7103 0.1206 -0.1139 0.0618 0.0288 -0.2194 33 N1 2pz 0.0019 0.1873 0.2532 0.0486 -0.7720 -0.2186 0.0651 -0.0858 -0.0419 0.2882 34 N1 2pz -0.0001 -0.0543 0.5519 0.4516 1.3871 -0.0179 -0.1174 0.0711 -0.0579 -0.1056 35 N2 2py -0.0103 0.0323 0.0275 -0.0415 -0.0035 -0.0112 -0.0032 0.0012 -0.0099 0.0273 36 N2 2py 0.0030 -0.1681 -0.0469 -0.0315 0.0238 0.0653 0.0676 -0.0106 -0.0212 0.0183 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0012 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0044 0.0011 0.0002 0.0002 0.0059 -0.0008 0.0055 -0.0043 -0.0173 0.0010 2 FE 2py 0.1395 0.1031 0.0518 -0.0007 0.1477 0.0030 -0.1709 -0.1580 0.1336 0.0120 3 FE 2py -0.2490 -0.2312 -0.0360 0.0002 -0.3004 -0.0009 0.2980 0.3701 -0.2892 -0.0204 4 FE 2py 2.1256 1.4705 -0.7511 0.0083 0.0342 -0.0492 -0.3121 -1.2777 0.3815 0.4301 5 FE 2py -0.1442 0.1291 0.1248 0.0211 -0.0565 -0.0529 -0.4872 -1.0981 -0.7844 -0.8035 6 FE 3d2- 0.0760 -0.0137 -0.1484 0.0000 -0.0429 -0.0107 -0.0155 -0.1449 -0.1110 -0.0123 7 FE 3d2- -0.5474 -0.0405 0.6814 -0.0023 0.2830 0.0570 -0.0583 0.6586 0.6106 0.0793 8 FE 3d2- 0.3105 -0.8889 -1.7355 0.0180 -0.5896 -0.2448 0.8438 -2.1369 -3.5025 -0.3727 9 FE 3d1- 0.3283 0.0230 -0.0222 0.0001 -0.0713 -0.0007 0.0937 0.0725 0.0313 -0.0393 10 FE 3d1- -1.5437 -0.2678 0.2750 -0.0020 0.5247 0.0107 -0.4524 -0.2819 -0.0716 0.2131 11 FE 3d1- 0.7413 -0.9601 0.9813 -0.0213 -1.1062 0.1566 -0.1599 2.3681 0.4924 -0.0243 12 FE 4f3- -0.0193 0.0018 -0.0007 0.0060 0.0030 -0.0609 -0.0048 0.0022 0.0019 -0.0003 13 FE 4f2- 0.2786 0.1856 -0.0171 0.0009 0.0138 -0.0035 0.0057 -0.0767 0.0186 -0.0185 14 FE 4f1- 0.2453 0.1133 -0.1147 -0.0016 -0.0296 -0.0015 0.0221 -0.0147 0.0242 0.0243 15 H2 1s 0.7728 -0.9156 0.2384 0.0084 -0.0579 -0.0318 0.0095 -0.2071 -0.6326 -0.5997 16 H2 1s -0.0993 2.2028 -1.2254 -0.0109 -1.8574 0.0197 0.9402 1.0585 0.4581 2.5460 17 O1 2py 0.0248 -0.0990 -0.2861 0.1707 0.1107 -0.1898 0.2249 -0.0240 0.1191 -0.0328 18 O1 2py -0.1264 0.1494 0.8033 -0.4194 -0.3139 0.5315 -0.6644 0.2466 -0.2613 0.1453 19 O1 2py -0.2949 -0.3582 0.2273 0.7942 0.2364 -1.1615 0.6047 1.7832 1.9651 0.1685 20 O23 1s 1.5107 0.7123 -0.2852 0.0033 1.1489 -0.0253 -0.1697 -0.9925 1.1098 -0.0460 21 O23 1s 2.5426 1.5065 -0.4005 0.0121 2.7548 -0.0625 -0.5776 -2.4692 2.5466 -0.4630 22 O23 2px -0.2096 -0.1652 0.3828 0.3012 0.1574 -0.2782 -0.3483 0.0514 -0.0173 0.0614 23 O23 2px 1.0422 0.6018 -1.2579 -0.7328 -0.5462 0.7259 1.1232 -0.4251 -0.0900 -0.1812 24 O23 2px 0.5076 0.0772 -0.7134 1.4208 -0.5186 -2.2356 -0.3509 -0.8283 -1.8166 1.4221 25 O23 2py -0.3133 -0.4882 0.1277 -0.1789 0.4608 0.1791 -0.0701 -0.0594 0.2036 0.0396 26 O23 2py 1.5573 1.3591 -0.6565 0.4407 -1.4894 -0.5124 0.3865 0.0265 -0.6665 -0.0178 27 O23 2py 0.2676 -0.6487 -0.6146 -0.8504 -0.6289 1.2828 1.1962 1.4536 0.7514 2.7671 28 N1 1s -0.0559 0.0017 0.0422 -0.0016 0.0218 -0.0015 0.0160 0.0173 -0.1208 1.1480 29 N1 2px 0.0320 -0.2853 -0.4568 0.7932 -0.3403 0.7408 -0.5796 -0.0711 0.1508 -0.4269 30 N1 2px 0.2400 0.2768 0.3242 0.4389 -0.0428 0.9435 -0.8704 0.7418 1.2402 0.8769 31 N1 2py 0.1544 -0.0274 -0.2968 -0.4884 0.3410 -0.3465 -0.1879 0.5566 -0.6315 -0.1009 32 N1 2py -0.1030 0.4358 -0.0972 -0.2873 0.8560 -0.4032 -0.3203 0.3416 0.1292 0.4934 33 N1 2pz 0.0385 -0.2068 0.5600 0.0368 -0.5849 -0.1118 0.6742 -0.5988 0.2916 0.7489 34 N1 2pz -0.0744 0.3503 0.0808 0.0317 0.2648 -0.1308 0.8168 -1.0598 0.3415 -0.7768 35 N2 2py 0.0483 0.2164 0.2269 0.4710 0.4517 0.4094 0.4682 0.2684 -0.4461 0.3383 36 N2 2py -0.2656 -0.0507 -0.3380 0.2763 0.4414 0.3898 0.6859 -0.5640 -1.0166 -0.5412 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0731 -0.0063 0.0613 -0.1070 1.7327 0.3056 2 FE 2py -0.0205 -0.0017 0.0113 -0.0225 1.1803 0.2201 3 FE 2py 0.1111 -0.0029 0.0576 -0.0960 -0.6833 -0.1432 4 FE 2py -0.4513 -0.0364 0.4183 0.5840 0.0197 1.4405 5 FE 2py -0.2002 0.0135 -0.3360 0.2534 0.7339 -3.7498 6 FE 3d2- -0.0387 0.0005 -0.0016 -0.0021 -0.0006 0.0012 7 FE 3d2- 0.2016 0.0011 -0.0428 0.0279 0.0267 -0.0186 8 FE 3d2- 0.0684 -0.0712 1.2441 -1.0168 -0.4288 1.0470 9 FE 3d1- -0.0127 0.0000 0.0048 0.0029 -0.0045 -0.0074 10 FE 3d1- 0.1036 0.0027 -0.0582 -0.0388 0.0502 0.0220 11 FE 3d1- -0.6418 -0.0002 0.1214 -0.1538 -0.1112 0.4184 12 FE 4f3- 0.0000 0.0393 0.0013 0.0009 -0.0018 -0.0004 13 FE 4f2- 0.0186 0.0009 -0.0133 0.0041 -0.0031 0.0065 14 FE 4f1- -0.0184 0.0001 0.0012 -0.0033 -0.0032 0.0036 15 H2 1s -0.3143 0.0559 -0.6391 -0.2486 -0.0306 -0.0585 16 H2 1s 1.2646 -0.2926 3.6285 1.1990 -0.4858 1.5036 17 O1 2py 0.0104 -0.0067 -0.0179 0.0122 -0.0047 0.0284 18 O1 2py -0.0855 -0.0222 0.0529 -0.0662 0.0273 -0.1995 19 O1 2py 0.2841 0.4163 -0.2326 0.5004 -0.1652 0.9793 20 O23 1s -0.0030 0.0222 -0.4156 0.3241 0.1210 -0.2427 21 O23 1s -0.1680 0.1084 -1.7124 0.8453 0.5084 -0.8871 22 O23 2px -0.0046 -0.0165 0.0018 -0.0176 0.0330 -0.0291 23 O23 2px 0.0682 -0.0344 0.1426 0.1632 -0.1313 0.2669 24 O23 2px 0.3598 0.5028 2.4510 -0.0965 -0.4455 1.5575 25 O23 2py 0.0129 0.0119 -0.0301 -0.0058 0.0479 0.0069 26 O23 2py -0.0518 -0.0143 0.3637 0.1511 -0.1727 0.0610 27 O23 2py 1.1814 -0.6657 3.5959 0.8243 -1.1074 4.6728 28 N1 1s 1.2820 0.0693 -1.1861 0.1413 0.0221 -0.2677 29 N1 2px 0.7093 1.0095 0.0762 -0.1099 -0.0308 0.0506 30 N1 2px -0.9817 -1.7640 -0.3537 0.4667 0.1575 -0.0399 31 N1 2py 0.1763 -0.5721 -0.2094 0.7721 0.0762 -0.1050 32 N1 2py -0.0647 1.0171 0.2144 -1.6789 -0.3226 1.1330 33 N1 2pz -0.4556 0.0083 -0.1685 -0.7415 0.0322 -0.2100 34 N1 2pz 0.9611 -0.0167 0.2953 1.5583 -0.1493 1.2076 35 N2 2py -0.5189 0.5864 -0.0449 0.4861 0.0679 -0.1023 36 N2 2py 0.8065 -1.0296 0.1883 -1.2527 -0.3040 0.6150 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9903 1.9892 1.9852 1.9844 1.9728 1.9688 1.1027 0.9900 0.9030 1 FE 1s -0.5931 0.0240 -0.0736 -0.1337 0.0082 -0.1007 -0.0154 0.0002 -0.0007 0.0073 2 FE 1s -1.0479 0.0445 -0.1376 -0.2595 0.0163 -0.2020 -0.0310 0.0007 -0.0013 0.0127 3 FE 1s -0.6853 0.0362 -0.1127 -0.2046 0.0125 -0.1743 -0.0270 -0.0003 -0.0022 0.0314 4 FE 1s -0.0330 0.0321 -0.0995 -0.1377 0.0030 0.5176 0.0825 0.0001 0.0121 -0.1670 5 FE 1s -0.0362 -0.1477 0.4611 0.6822 -0.0178 -0.8768 -0.1297 0.0012 -0.0064 0.0944 6 FE 1s 0.0165 0.0151 -0.0520 -0.1110 0.0071 0.0119 0.0027 0.0002 0.0003 -0.0077 7 FE 2px -0.0003 -0.1291 -0.0469 -0.0002 -0.0769 0.0029 -0.0241 -0.0002 0.0027 0.0002 8 FE 2px -0.0020 -0.8536 -0.3093 -0.0021 -0.5175 0.0203 -0.1666 -0.0014 0.0198 0.0013 9 FE 2px -0.0010 -0.4443 -0.1602 -0.0028 -0.2871 0.0065 -0.0597 -0.0028 -0.0098 -0.0006 10 FE 2px 0.0002 -0.0231 -0.0092 0.0011 0.0186 -0.0306 0.2014 -0.0028 -0.0978 -0.0057 11 FE 2px -0.0006 -0.1462 -0.0714 0.0365 0.3895 0.0190 -0.0948 0.0134 0.1108 0.0059 12 FE 2pz -0.0025 -0.0509 0.1224 -0.0835 0.0111 0.0237 0.0039 0.0000 0.0000 0.0005 13 FE 2pz -0.0162 -0.3366 0.8085 -0.5588 0.0735 0.1619 0.0266 0.0001 -0.0001 0.0032 14 FE 2pz -0.0012 -0.1693 0.3983 -0.3484 0.0414 0.0952 0.0154 0.0002 0.0006 -0.0071 15 FE 2pz -0.0654 -0.0921 0.3059 0.5742 -0.0333 -0.3489 -0.0579 -0.0005 -0.0093 0.1472 16 FE 2pz -0.0397 -0.0208 0.0763 0.1907 -0.0151 0.0969 0.0128 -0.0004 0.0000 0.0059 17 FE 3d0 0.0009 -0.0055 0.0167 0.0144 0.0000 -0.1056 -0.0167 -0.0009 0.0714 -1.2673 18 FE 3d0 0.0025 -0.0017 0.0037 -0.0109 0.0012 -0.0379 -0.0056 0.0001 0.0205 -0.3746 19 FE 3d0 0.0543 0.0752 -0.2489 -0.4645 0.0247 0.2519 0.0404 -0.0001 0.0039 -0.0719 20 FE 3d1+ 0.0002 -0.0216 -0.0106 0.0075 0.0782 0.0253 -0.1573 -0.8249 -0.9576 -0.0531 21 FE 3d1+ -0.0010 -0.0324 -0.0167 0.0076 0.0959 0.0154 -0.1017 -0.2391 -0.2417 -0.0136 22 FE 3d1+ -0.0001 -0.1351 -0.0668 0.0342 0.3647 0.0295 -0.1688 0.0300 0.2100 0.0118 23 FE 3d2+ 0.0002 0.0065 0.0044 -0.0036 -0.0464 -0.0251 0.1561 -0.9471 0.8260 0.0466 24 FE 3d2+ -0.0003 0.0172 0.0087 -0.0063 -0.0616 -0.0163 0.0940 -0.2710 0.2039 0.0123 25 FE 3d2+ 0.0004 -0.0190 -0.0092 0.0036 0.0455 -0.0068 0.0425 0.0100 -0.0237 -0.0014 26 FE 4f0 0.0002 -0.0006 -0.0003 -0.0009 0.0010 0.0038 0.0001 0.0001 0.0003 -0.0009 27 FE 4f1+ 0.0001 -0.0012 -0.0023 0.0003 -0.0009 0.0000 -0.0011 -0.0004 0.0002 -0.0001 28 FE 4f2+ -0.0001 0.0005 0.0010 0.0005 -0.0016 0.0003 -0.0024 -0.0006 0.0009 0.0002 29 FE 4f3+ 0.0000 -0.0009 -0.0004 -0.0008 -0.0004 0.0035 0.0006 0.0000 0.0000 -0.0006 30 O1 2pz -0.0189 -0.0604 -0.0568 0.0243 0.0785 0.2462 0.4915 0.0199 -0.1226 -0.0603 31 O1 2pz -0.0149 -0.0629 -0.0528 0.0237 0.0981 0.2018 0.3925 0.0186 -0.1103 -0.0491 32 O1 2pz 0.0329 0.1085 -0.1365 -0.3039 -0.1534 0.1830 0.1335 -0.0107 -0.0764 -0.0437 33 O23 2pz -0.0382 0.0913 -0.0218 0.0187 -0.0934 0.7001 -0.3400 -0.0206 0.1304 -0.0992 34 O23 2pz -0.0299 0.0877 -0.0109 0.0126 -0.1108 0.5702 -0.2698 -0.0196 0.1167 -0.0795 35 O23 2pz 0.0654 0.0442 -0.3598 -0.5633 0.1941 0.4218 -0.0401 0.0106 0.0828 -0.0745 36 N1 1s -0.0215 -0.0607 0.0524 0.1389 0.0930 -0.0177 -0.0338 0.0026 0.0234 0.0091 37 N1 2px 0.0471 0.1419 -0.1276 -0.3424 -0.2222 0.0456 0.0904 -0.0170 -0.0672 -0.0201 38 N1 2px 0.0468 0.2339 -0.0858 -0.3654 -0.4519 0.0645 0.1094 -0.0166 -0.1604 -0.0339 39 N1 2py 0.0816 0.2563 -0.2159 -0.5947 -0.4067 0.0821 0.1367 -0.0044 -0.1144 -0.0348 40 N1 2py 0.0809 0.2414 -0.2276 -0.5932 -0.3671 0.1194 0.1557 -0.0164 -0.1418 -0.0514 41 N1 2pz 0.0659 0.2077 -0.1701 -0.4769 -0.3337 0.0533 0.1113 -0.0143 -0.0926 -0.0405 42 N1 2pz 0.0747 0.2458 -0.1973 -0.5446 -0.4004 0.1049 0.1529 -0.0179 -0.1576 -0.0355 43 N2 1s -0.0105 0.0282 0.0546 0.0552 -0.1035 -0.0173 0.0283 -0.0026 -0.0241 0.0026 44 N2 2px -0.0460 0.1375 0.2638 0.2727 -0.5160 -0.0877 0.1348 -0.0122 -0.1355 0.0092 45 N2 2px -0.0454 0.1681 0.2812 0.2660 -0.5951 -0.1145 0.1502 -0.0223 -0.2073 0.0137 46 N2 2pz 0.0321 -0.1007 -0.1846 -0.1877 0.3703 0.0550 -0.0940 0.0142 0.0954 -0.0126 47 N2 2pz 0.0365 -0.1198 -0.2170 -0.2116 0.4400 0.0894 -0.1225 0.0180 0.1601 -0.0046 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0226 0.0173 0.0111 0.0098 0.0073 0.0052 0.0049 0.0040 0.0035 0.0033 1 FE 1s 0.2205 0.0060 -0.0094 -0.1367 -0.0016 0.3684 -0.0781 -0.0985 0.0111 0.1026 2 FE 1s 0.6050 0.0166 -0.0327 -0.4164 -0.0105 1.2838 -0.2780 -0.4091 0.0397 0.3738 3 FE 1s 0.1664 0.0037 0.0114 -0.0288 0.0179 -0.3886 0.1042 0.3546 -0.0103 -0.1082 4 FE 1s -2.1187 -0.0503 0.0830 1.7052 -0.0235 -3.9938 0.7756 0.3355 -0.1953 -1.9848 5 FE 1s 3.7682 0.0718 -0.0545 -5.4976 0.0919 -4.3827 0.6995 -3.6713 0.4187 6.3366 6 FE 1s 0.0673 0.0004 0.0030 -0.2407 0.0081 -0.6082 0.1075 -0.2269 0.0017 0.1275 7 FE 2px 0.0014 -0.0438 0.0328 -0.0027 -0.0364 -0.0232 -0.1151 0.0028 0.0469 -0.0056 8 FE 2px 0.0116 -0.3632 0.2865 -0.0240 -0.3294 -0.2218 -1.1128 0.0276 0.4836 -0.0591 9 FE 2px -0.0025 0.1184 -0.1580 0.0199 0.2633 0.2101 1.0503 -0.0246 -0.5455 0.0662 10 FE 2px -0.0448 0.9512 -0.8268 0.0604 1.0380 0.3096 1.4575 -0.0204 -1.1949 0.0961 11 FE 2px 0.0007 -0.0255 -0.1126 0.0012 -0.1832 0.1220 0.6502 -0.0271 0.3356 -0.0282 12 FE 2pz -0.0017 -0.0006 -0.0006 -0.0805 0.0028 -0.0907 0.0159 -0.0608 -0.0019 0.0156 13 FE 2pz -0.0175 -0.0053 -0.0046 -0.6999 0.0253 -0.8691 0.1522 -0.6180 -0.0194 0.1660 14 FE 2pz -0.0530 0.0025 0.0020 0.4728 -0.0186 0.7631 -0.1331 0.5572 0.0154 -0.2064 15 FE 2pz 0.5013 0.0191 -0.0111 1.4269 -0.0353 3.3508 -0.5807 1.5978 -0.0500 -1.2276 16 FE 2pz -0.6521 -0.0110 0.0064 1.2244 -0.0254 1.4573 -0.2430 0.9205 -0.0598 -1.0618 17 FE 3d0 -0.1386 -0.0046 -0.0073 -0.3588 0.0084 0.0689 0.0104 0.7262 0.0244 0.1570 18 FE 3d0 0.0608 0.0025 0.0136 0.5504 -0.0130 -0.3004 -0.0003 -1.8349 -0.0627 -0.3903 19 FE 3d0 -0.6419 -0.0180 0.0213 0.3314 0.0002 -1.0089 0.1763 -0.1683 -0.0250 -0.2429 20 FE 3d1+ 0.0029 -0.0696 -0.4513 -0.0096 -0.6633 0.0187 0.1381 -0.0010 -0.1463 0.0043 21 FE 3d1+ -0.0068 0.1602 0.8452 0.0223 1.4488 -0.0987 -0.5864 0.0129 0.2509 -0.0043 22 FE 3d1+ 0.0191 -0.3563 0.4598 -0.0259 -0.5022 -0.0299 -0.1569 -0.0008 0.2868 -0.0292 23 FE 3d2+ 0.0078 -0.2239 -0.6419 0.0222 0.3558 -0.0572 -0.2583 0.0072 0.1130 -0.0094 24 FE 3d2+ -0.0083 0.2388 1.1658 -0.0418 -0.7725 0.1621 0.7770 -0.0241 -0.1934 0.0166 25 FE 3d2+ -0.0086 0.2314 0.0866 0.0042 0.0787 0.0376 0.1112 0.0010 -0.0711 0.0000 26 FE 4f0 -0.0053 -0.0009 -0.0004 0.0005 0.0010 -0.0086 -0.0038 -0.1112 -0.0011 -0.0359 27 FE 4f1+ -0.0001 -0.0063 0.0036 -0.0045 0.0105 -0.0060 0.0376 -0.0105 0.0025 0.0034 28 FE 4f2+ -0.0005 -0.0008 -0.0064 0.0041 0.0105 0.0160 0.0326 0.0104 -0.0219 -0.0001 29 FE 4f3+ -0.0040 0.0031 -0.0023 -0.0006 0.0046 0.0509 0.0129 -0.0284 -0.0187 -0.0215 30 O1 2pz 0.4541 -0.6556 0.1252 0.2056 0.2015 -0.1484 0.3210 0.1885 -0.0123 0.0335 31 O1 2pz -0.1448 0.3647 -0.0784 -0.2198 -0.0398 0.3314 -0.7871 -0.3175 0.1615 -0.0352 32 O1 2pz -0.5540 0.1070 0.0378 0.3615 -0.0704 0.2098 -0.8715 0.1248 0.1728 -0.6478 33 O23 2pz 0.8510 0.7018 -0.1052 0.3869 -0.2145 -0.4695 -0.1866 0.3972 0.0226 0.0566 34 O23 2pz -0.2663 -0.3857 0.0520 -0.4211 0.0557 1.0809 0.4890 -0.6868 -0.1682 -0.0275 35 O23 2pz -1.0958 -0.1448 -0.0320 0.7555 0.0553 0.9182 0.6571 0.1912 -0.3012 -1.2462 36 N1 1s 0.0910 -0.0274 0.0200 -0.1488 -0.0101 -0.0390 -0.0760 0.0099 -0.2252 -0.2623 37 N1 2px -0.1990 0.1096 0.0184 0.2629 0.0899 0.0396 0.1236 0.0144 0.3747 0.3968 38 N1 2px -0.2527 0.0006 -0.0949 0.3218 0.4094 -0.0481 -0.2139 0.2534 -0.6446 -0.9100 39 N1 2py -0.3404 0.0757 -0.1324 0.4577 0.1117 0.0618 0.1987 0.0264 0.6229 0.6891 40 N1 2py -0.4419 0.1691 0.0234 0.5474 0.4494 -0.0652 -0.3120 0.4339 -1.0272 -1.5888 41 N1 2pz -0.2528 0.0812 -0.0261 0.4513 0.1031 0.0410 0.1762 -0.1048 0.5083 0.5750 42 N1 2pz -0.3437 0.1516 -0.1224 0.2829 0.4977 0.1299 -0.2293 0.2802 -0.9155 -1.3275 43 N2 1s 0.0440 0.0316 -0.0226 -0.0736 0.0208 0.0002 0.0878 -0.0047 0.1902 -0.1555 44 N2 2px 0.1905 0.1391 -0.1158 -0.2572 0.1812 0.0210 0.2581 -0.0449 0.6171 -0.4733 45 N2 2px 0.2430 0.1611 -0.0507 -0.2863 0.5931 -0.0467 -0.4179 -0.2027 -0.9891 1.0484 46 N2 2pz -0.1220 -0.0934 0.0354 0.2215 -0.1337 -0.0258 -0.1961 -0.0311 -0.4326 0.3401 47 N2 2pz -0.1594 -0.1599 0.1260 0.1124 -0.4933 0.1086 0.2106 0.1070 0.7497 -0.7654 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0020 0.0019 0.0018 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.0132 0.3419 0.1112 -0.0413 0.2793 0.0486 0.7015 -0.0084 0.0010 -0.0206 2 FE 1s 0.0707 1.4615 0.4895 -0.1905 1.2400 0.2180 3.5127 -0.0405 0.0042 -0.0855 3 FE 1s -0.1193 -1.2626 -0.4780 0.2170 -1.2093 -0.2187 -4.4070 0.0468 0.0057 -0.0705 4 FE 1s 0.3315 -0.3291 0.2116 -0.2327 0.7773 0.1567 7.6305 -0.0562 0.0528 -0.8491 5 FE 1s 0.9478 -6.4513 -0.9659 -0.2320 -2.6164 -0.2941 9.6959 -0.2514 -0.0009 2.0164 6 FE 1s 0.0894 -0.5252 -0.0716 -0.0148 -0.1011 -0.0093 1.1468 -0.0130 0.0466 -0.7523 7 FE 2px -0.0118 0.0002 0.0022 -0.0273 0.0097 -0.0876 0.0002 0.0002 -0.0104 -0.0009 8 FE 2px -0.1457 0.0054 0.0343 -0.3121 0.1217 -1.1370 -0.0007 -0.0624 -0.1529 -0.0159 9 FE 2px 0.2011 -0.0116 -0.0427 0.4679 -0.1767 1.6501 0.0011 0.0844 0.3734 0.0332 10 FE 2px -0.3879 0.0433 0.0024 -1.2105 0.3733 -3.4302 -0.0008 0.1068 -2.9423 -0.2037 11 FE 2px 0.0155 0.0304 -0.0349 -0.1195 0.0497 -0.4825 -0.0185 -0.2763 -0.0315 -0.0137 12 FE 2pz -0.0154 0.0887 0.0123 0.0015 0.0364 0.0059 -0.0368 0.0002 -0.0002 -0.0013 13 FE 2pz -0.1822 1.0435 0.1411 0.0093 0.4515 0.0723 -0.6016 0.0070 -0.0040 0.0440 14 FE 2pz 0.2582 -1.4637 -0.1917 -0.0288 -0.6435 -0.0968 1.1321 -0.0125 0.0020 -0.0060 15 FE 2pz -0.7721 3.8199 0.3869 0.2990 1.4319 0.1636 -7.1767 0.0705 0.0633 -0.9153 16 FE 2pz -0.2865 1.7093 0.2291 0.0728 0.5615 0.0552 -3.0629 0.0629 -0.0433 0.4225 17 FE 3d0 -0.0156 0.1156 0.0144 0.0207 0.1459 0.0126 -0.2004 0.0022 0.0110 -0.2045 18 FE 3d0 0.0915 -0.5017 -0.0475 -0.0822 -0.4757 -0.0409 1.0474 -0.0121 -0.0460 0.8435 19 FE 3d0 0.1908 -0.7240 -0.0508 -0.0416 0.0590 0.0062 1.5717 0.0115 0.1285 -2.5524 20 FE 3d1+ -0.0093 0.0004 0.0121 -0.0345 0.0148 -0.1610 0.0026 0.1886 0.0318 0.0016 21 FE 3d1+ 0.0444 -0.0068 -0.0355 0.1602 -0.0629 0.6434 -0.0142 -0.7811 -0.0282 -0.0031 22 FE 3d1+ 0.2375 0.0429 0.0510 0.4085 -0.0538 0.3098 0.0420 2.9160 3.5758 0.2377 23 FE 3d2+ 0.0027 -0.0039 0.0035 0.0432 -0.0149 0.1416 0.0002 0.1831 0.0333 0.0032 24 FE 3d2+ -0.0134 0.0131 -0.0175 -0.1581 0.0526 -0.5083 0.0002 -0.6930 -0.2137 -0.0163 25 FE 3d2+ -0.0636 0.0046 0.0306 -0.0665 0.0198 -0.0764 0.0266 3.2327 0.0339 0.0137 26 FE 4f0 0.3672 -0.6411 0.1246 -0.0595 1.1692 0.0988 -0.2055 0.0029 -0.0069 0.0650 27 FE 4f1+ -0.0459 -0.1121 1.0031 0.9476 -0.0844 -0.2486 0.0074 -0.0259 -0.0923 -0.0071 28 FE 4f2+ -1.0489 -0.2881 0.5816 -0.6133 0.0564 0.2580 -0.0116 -0.0483 0.1531 0.0060 29 FE 4f3+ -0.8378 -0.1082 -0.7577 0.7475 0.3398 -0.1166 0.0871 -0.0004 -0.0074 0.0996 30 O1 2pz -0.0301 0.0729 0.0092 -0.0688 0.0726 -0.1069 0.0034 0.1224 -0.3075 0.1788 31 O1 2pz 0.0875 -0.0898 -0.0413 0.2995 -0.1821 0.5933 -0.3744 -0.3407 1.0718 -0.5109 32 O1 2pz -0.0428 0.2468 0.1038 0.1446 0.0245 0.9265 -0.6573 -0.9575 -0.7917 -0.3245 33 O23 2pz 0.0131 0.1451 0.0391 0.0646 0.1013 0.1249 -0.0111 -0.1231 0.2640 0.4025 34 O23 2pz -0.1423 -0.1807 -0.0895 -0.2281 -0.1515 -0.6404 -0.7014 0.3529 -0.9488 -1.1969 35 O23 2pz 0.0535 0.6577 0.1481 -0.2060 0.3133 -0.8805 -1.3374 1.0291 0.7633 -0.5457 36 N1 1s 0.0097 -0.0382 -0.0004 -0.0011 -0.0197 0.0279 0.0623 0.0004 0.0017 -0.0049 37 N1 2px -0.0245 0.0929 0.0173 -0.0410 0.0739 -0.1284 -0.0108 0.5592 -0.4923 0.2427 38 N1 2px -0.0546 0.3399 0.0675 -0.0388 0.2255 0.0682 -0.0001 -0.9294 -0.9785 -0.4943 39 N1 2py -0.0169 0.1603 0.0214 -0.0151 0.1114 -0.0834 -0.0300 -0.5024 0.1925 0.4878 40 N1 2py -0.0557 0.6140 0.1371 -0.0500 0.4160 -0.0842 0.0421 0.9958 0.1286 -0.7215 41 N1 2pz -0.0241 0.1661 0.0188 -0.0059 0.0989 -0.0765 -0.1147 0.1983 0.4384 -0.5049 42 N1 2pz -0.1071 0.5285 0.1217 -0.1310 0.2115 -0.2360 -0.0914 -0.4769 -0.5580 0.2398 43 N2 1s 0.0076 -0.0156 -0.0007 -0.0048 -0.0045 -0.0267 0.0308 -0.0051 -0.0010 -0.0037 44 N2 2px 0.0069 -0.0819 -0.0210 -0.0344 -0.0429 -0.1540 0.0170 -0.1502 -0.0362 -0.2788 45 N2 2px 0.0047 -0.3562 -0.0687 -0.0592 -0.2169 -0.1543 -0.0094 0.3899 -0.4482 0.3993 46 N2 2pz -0.0173 0.0728 0.0128 0.0143 0.0355 0.0918 -0.0587 -0.1925 -0.3965 -0.2919 47 N2 2pz 0.0268 0.2767 0.0392 0.1121 0.0613 0.2966 -0.0391 0.4749 0.5219 0.1729 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0061 0.0029 -0.0842 0.0034 -0.1332 -0.0055 -0.0001 -0.0145 0.0009 -0.0084 2 FE 1s 0.0337 0.0172 -0.5472 0.0201 -0.9763 -0.0164 0.0038 0.2497 -0.0034 0.0511 3 FE 1s -0.0441 -0.0286 1.0068 -0.0427 1.4599 0.1602 -0.0059 -0.4828 0.0076 -0.1228 4 FE 1s 0.0841 0.0515 -1.7447 0.0417 -4.1213 -2.0607 0.0112 1.4958 0.0150 -1.0177 5 FE 1s -0.1214 -0.1651 5.9141 0.4180 36.9212 -0.0043 -0.1250 -12.2371 0.0538 3.4237 6 FE 1s -0.0145 0.0083 -0.1555 0.0483 1.6025 -1.5032 -0.0104 -0.5467 -0.0039 0.4957 7 FE 2px -0.0124 0.0027 0.0011 0.0150 0.0000 -0.0004 -0.0224 -0.0005 0.0526 0.0015 8 FE 2px 0.3590 0.0326 -0.0150 -0.2147 0.0096 -0.0020 0.0257 -0.0007 0.0058 0.0013 9 FE 2px -0.6748 -0.0990 0.0334 0.4978 -0.0205 0.0049 -0.0996 0.0012 0.0539 -0.0003 10 FE 2px 3.0451 0.7120 -0.1903 -2.9380 0.1124 -0.0321 0.9884 -0.0072 -0.3213 -0.0062 11 FE 2px 1.7781 -0.3539 -0.0901 -0.8431 0.0324 -0.0219 -0.5877 0.0045 -0.6671 -0.0065 12 FE 2pz -0.0010 0.0002 -0.0055 0.0016 0.0407 -0.0561 -0.0012 -0.0187 -0.0007 0.0908 13 FE 2pz -0.0021 -0.0037 0.1300 -0.0145 -0.2013 0.1625 0.0001 -0.0202 0.0004 0.0164 14 FE 2pz 0.0033 0.0099 -0.3494 0.0360 0.4216 -0.4441 -0.0014 0.0380 -0.0016 0.0784 15 FE 2pz -0.0155 -0.0964 3.2163 -0.2882 -1.7444 5.4793 0.0162 -0.3582 -0.0285 0.4991 16 FE 2pz 0.0448 0.0088 -0.5805 -0.1529 -8.4080 2.3796 0.0341 2.4388 0.0019 -1.1872 17 FE 3d0 -0.0036 0.0002 0.0225 -0.0028 -0.0503 -0.0994 -0.0003 -0.0173 0.0000 -0.0093 18 FE 3d0 0.0151 0.0037 -0.2753 0.0269 0.3220 0.4394 0.0007 0.0688 -0.0020 0.1236 19 FE 3d0 -0.0113 0.0523 -0.9078 -0.0105 -4.6245 -7.7342 -0.0078 1.5659 0.0974 -3.8660 20 FE 3d1+ -0.1013 -0.0225 -0.0015 -0.0397 0.0007 -0.0003 -0.0259 0.0001 -0.0098 -0.0002 21 FE 3d1+ 0.4797 0.1092 0.0173 0.3170 -0.0077 0.0017 0.1241 0.0001 0.1279 0.0032 22 FE 3d1+ -1.7809 -3.2112 -0.0778 0.1953 -0.0051 -0.0125 -1.1000 -0.0047 -1.8257 -0.0618 23 FE 3d2+ 0.1089 -0.0748 -0.0064 -0.0483 0.0027 -0.0010 0.0203 -0.0001 0.0006 -0.0003 24 FE 3d2+ -0.4879 0.4206 0.0323 0.2248 -0.0119 0.0053 -0.1018 0.0007 0.0292 0.0025 25 FE 3d2+ 1.2090 -2.4606 -0.2905 -3.0731 0.1072 -0.0398 0.4830 -0.0128 -2.5120 -0.0767 26 FE 4f0 -0.0004 0.0006 -0.0231 0.0006 -0.0030 0.0451 0.0012 -0.0039 0.0007 0.0062 27 FE 4f1+ 0.0109 0.0202 -0.0002 -0.0328 0.0009 0.0005 0.0168 -0.0006 -0.0187 -0.0010 28 FE 4f2+ 0.0194 -0.0495 0.0020 0.0682 -0.0016 -0.0020 -0.0184 0.0005 -0.0119 0.0004 29 FE 4f3+ -0.0020 0.0020 -0.0650 0.0058 0.0068 -0.0239 -0.0009 0.0011 -0.0001 -0.0142 30 O1 2pz -0.2075 0.1311 -0.2042 -0.1752 -0.0637 -0.0447 0.0216 0.0206 -0.0371 0.0230 31 O1 2pz 0.4855 -0.4958 0.7898 0.7609 0.2717 0.1737 -0.1317 -0.1399 0.2090 -0.1912 32 O1 2pz -2.3933 1.9141 -1.5600 0.8539 -4.2341 -2.6774 -0.0927 1.5168 0.6646 -0.7176 33 O23 2pz 0.2045 -0.1152 -0.3903 0.2131 -0.1394 -0.0915 -0.0214 0.0421 0.0347 0.0489 34 O23 2pz -0.4880 0.4366 1.4883 -0.9052 0.6031 0.3500 0.1294 -0.2843 -0.1902 -0.3958 35 O23 2pz 2.3714 -1.7509 -3.5294 -0.7500 -8.3176 -5.4595 0.1127 3.0223 -0.6484 -1.5099 36 N1 1s -0.0768 -0.0233 0.0187 0.0826 0.3934 -0.2030 1.1682 1.5897 0.0722 0.1060 37 N1 2px 0.1468 -0.2225 0.4335 1.1974 -0.0194 -0.0762 -0.0735 0.1030 -0.8554 0.2349 38 N1 2px 0.7492 0.8477 0.2718 1.3846 -1.1299 -0.6695 0.3896 0.1837 2.6646 -0.8465 39 N1 2py -0.2853 -0.4872 0.5565 -0.6274 0.0110 -0.1409 0.1164 0.1849 0.7127 0.4530 40 N1 2py -0.1286 -1.1066 0.1375 -1.3949 -1.8551 -1.1883 0.0521 0.2952 -2.0911 -1.6363 41 N1 2pz 0.0924 0.6391 -0.7452 0.0144 0.4153 0.4418 0.2212 0.1882 -0.3250 -0.8437 42 N1 2pz 0.2055 1.1563 -1.1473 0.0886 -0.3078 1.4015 -0.0117 0.0636 0.9244 3.0205 43 N2 1s 0.0718 0.0242 0.0026 -0.0696 0.1975 -0.0987 -1.1604 0.8002 -0.0841 0.0504 44 N2 2px -0.1868 -0.5046 -0.3552 0.1269 -0.0080 0.0811 0.0617 -0.1040 0.2120 -0.2404 45 N2 2px 0.2547 -0.5323 -0.1945 -0.4225 1.1164 0.6712 0.2390 -0.1809 -0.5425 0.8824 46 N2 2pz -0.1121 -0.6103 -0.3858 0.0757 0.2003 0.2237 -0.2230 0.0984 0.3619 -0.4007 47 N2 2pz -0.2096 -1.1161 -0.6254 0.0116 -0.1486 0.6899 0.0258 0.0250 -1.0572 1.4529 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0011 -0.0203 -0.0269 0.0023 2.4357 -0.1062 0.1092 2 FE 1s -0.0001 -0.0448 -0.0615 0.0018 2.5255 -0.1259 0.1455 3 FE 1s -0.0008 0.0703 0.0982 -0.0002 -1.6178 0.1145 -0.1368 4 FE 1s -0.0083 -0.2201 -0.3119 0.0003 1.5751 0.5898 0.8882 5 FE 1s -0.0852 -1.7533 -2.4491 0.0067 -2.5079 -14.9056 -15.3037 6 FE 1s -0.0072 -0.1613 -0.2273 -0.0155 0.3550 -1.0690 -10.0452 7 FE 2px 0.1977 1.4215 -1.0076 0.2109 0.0005 -0.0008 -0.0001 8 FE 2px 0.0614 0.9845 -0.6976 0.1547 0.0002 -0.0004 0.0000 9 FE 2px 0.1086 -0.6032 0.4271 -0.1135 0.0000 -0.0003 -0.0001 10 FE 2px -0.9303 0.7311 -0.5133 0.4325 -0.0009 0.0042 0.0004 11 FE 2px -0.3723 -0.3296 0.2603 5.9322 -0.0053 -0.0002 -0.0087 12 FE 2pz 0.0039 1.0188 1.4370 -0.0064 0.0136 0.0580 0.0123 13 FE 2pz 0.0032 0.7024 0.9907 -0.0043 -0.0052 0.0493 0.0113 14 FE 2pz -0.0029 -0.4300 -0.6064 0.0023 0.0495 -0.0536 -0.0168 15 FE 2pz 0.0258 0.7878 1.1083 0.0010 -0.7503 0.2197 0.2388 16 FE 2pz 0.0281 0.4867 0.6799 0.0109 0.3959 7.4156 8.4475 17 FE 3d0 0.0001 0.0041 0.0058 0.0000 -0.0185 -0.0004 -0.0039 18 FE 3d0 -0.0003 -0.0462 -0.0650 0.0003 0.1093 0.0003 0.0177 19 FE 3d0 -0.0366 -0.1293 -0.1868 -0.0039 0.5582 0.0186 0.3540 20 FE 3d1+ -0.0040 0.0031 -0.0022 -0.0012 0.0000 0.0001 0.0000 21 FE 3d1+ 0.0307 -0.0197 0.0138 -0.0100 0.0002 -0.0005 -0.0002 22 FE 3d1+ 1.4695 -0.2520 0.1702 -1.2310 0.0014 -0.0002 0.0026 23 FE 3d2+ 0.0119 0.0015 -0.0012 -0.0090 0.0000 0.0000 0.0001 24 FE 3d2+ -0.0922 -0.0050 0.0039 0.0376 0.0001 0.0000 -0.0003 25 FE 3d2+ 0.3381 0.1164 -0.0757 1.1180 -0.0009 0.0037 -0.0004 26 FE 4f0 0.0005 0.0042 0.0065 -0.0001 -0.0052 0.0022 0.0000 27 FE 4f1+ 0.0062 0.0047 -0.0044 -0.0040 0.0000 0.0003 0.0000 28 FE 4f2+ 0.0062 -0.0040 0.0034 0.0120 0.0000 -0.0001 0.0000 29 FE 4f3+ -0.0002 0.0000 -0.0023 0.0003 0.0036 0.0034 0.0022 30 O1 2pz -0.0417 0.0074 0.0014 -0.0041 0.0074 -0.0079 0.0012 31 O1 2pz 0.3020 -0.0739 0.0801 0.0283 -0.0919 0.0620 -0.0058 32 O1 2pz -0.9125 0.0827 0.0821 -1.4883 0.3214 0.1911 0.5608 33 O23 2pz 0.0423 0.0016 0.0115 0.0032 0.0149 -0.0166 0.0022 34 O23 2pz -0.3059 0.1154 -0.0229 -0.0249 -0.1844 0.1283 -0.0108 35 O23 2pz 0.9088 0.1255 0.2059 1.4717 0.6394 0.3793 1.1165 36 N1 1s -0.1554 -0.0335 -0.0363 0.2874 0.0542 0.2776 0.0351 37 N1 2px -0.7366 0.0652 -0.0439 0.1239 0.0053 0.0352 -0.0245 38 N1 2px 1.4960 -0.1092 0.1882 -0.7118 0.0837 -0.1672 0.1446 39 N1 2py -0.0364 -0.0047 0.0023 0.0513 0.0087 0.0573 -0.0419 40 N1 2py 0.1719 0.2119 0.0571 -0.3607 0.1449 -0.2754 0.2508 41 N1 2pz 0.4627 -0.0013 0.0651 0.0783 0.0025 0.1510 0.0491 42 N1 2pz -1.2165 0.1698 -0.1669 -0.5539 0.0837 -1.0278 -0.4692 43 N2 1s 0.1581 -0.0101 -0.0266 -0.2893 0.0272 0.1395 0.0186 44 N2 2px -0.4066 0.0294 -0.0193 0.1078 -0.0055 -0.0333 0.0243 45 N2 2px 0.9162 -0.0422 -0.0939 -0.6686 -0.0822 0.1607 -0.1434 46 N2 2pz -0.4722 0.0476 -0.0014 -0.0764 0.0009 0.0762 0.0251 47 N2 2pz 1.2562 -0.2048 0.1228 0.5459 0.0422 -0.5159 -0.2364 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9899 1.9850 1.9712 1.0150 0.9944 0.0170 0.0075 0.0067 0.0048 0.0035 1 FE 2py 0.1335 0.0824 0.0286 -0.0009 -0.0022 0.0463 -0.0492 -0.0244 -0.1136 -0.0477 2 FE 2py 0.8816 0.5528 0.1968 -0.0068 -0.0161 0.3845 -0.4452 -0.2280 -1.1016 -0.4917 3 FE 2py 0.4567 0.3073 0.0752 0.0080 0.0060 -0.1291 0.3368 0.1672 1.0501 0.5543 4 FE 2py 0.0256 -0.0069 -0.2139 0.0464 0.0744 -1.0062 1.2976 0.3387 1.3980 1.1942 5 FE 2py 0.1843 -0.3907 0.0762 -0.0604 -0.0783 0.0163 -0.0871 0.2930 0.6308 -0.3329 6 FE 3d2- 0.0093 -0.0405 0.1164 -0.3875 1.2096 -0.1402 -0.6259 -0.3341 0.3414 0.1187 7 FE 3d2- 0.0223 -0.0611 0.0788 -0.1152 0.3078 0.0940 1.2465 0.4981 -0.9241 -0.2064 8 FE 3d2- -0.0232 0.0418 0.0486 0.0035 -0.0292 0.2099 -0.0369 0.0739 -0.1443 -0.0681 9 FE 3d1- 0.0224 -0.0661 0.1101 1.2123 0.4028 0.0105 -0.3387 0.7339 0.0280 0.1426 10 FE 3d1- 0.0397 -0.0935 0.0812 0.3199 0.0905 -0.0565 0.8011 -1.5638 -0.3660 -0.2459 11 FE 3d1- 0.1712 -0.3710 0.1597 -0.1288 -0.1468 0.3995 -0.6238 -0.0894 -0.0988 -0.2723 12 FE 4f3- -0.0020 -0.0018 0.0000 -0.0001 -0.0001 0.0048 -0.0081 -0.0029 -0.0313 -0.0250 13 FE 4f2- -0.0005 -0.0018 -0.0028 0.0002 0.0010 0.0008 -0.0133 -0.0041 -0.0363 -0.0264 14 FE 4f1- 0.0004 0.0003 0.0010 0.0001 -0.0002 0.0086 -0.0022 -0.0083 0.0171 -0.0127 15 O23 2pz -0.1329 0.0845 0.7899 -0.0649 -0.1717 -1.1902 -0.2825 0.1471 -0.4992 -0.0283 16 O23 2pz -0.1369 0.1258 0.6366 -0.0601 -0.1595 0.6742 0.0762 0.1324 1.1926 0.2843 17 O23 2pz 0.1291 -0.2999 0.1683 -0.0814 -0.0927 0.2132 0.1988 0.2845 1.3937 0.3862 18 N1 1s 0.0847 -0.1736 0.0432 -0.0215 -0.0280 0.0555 -0.0462 -0.0347 -0.1452 0.3490 19 N1 2px -0.2096 0.4380 -0.0983 0.0557 0.0842 -0.1006 0.1881 0.0754 0.2036 -0.5590 20 N1 2px -0.1899 0.4006 -0.1170 0.0770 0.1038 -0.1702 0.3745 -0.2844 -0.3089 0.9019 21 N1 2py -0.3554 0.7465 -0.1827 0.1074 0.1402 -0.2277 0.2935 0.0286 0.3835 -0.9843 22 N1 2py -0.4458 0.9301 -0.2100 0.1782 0.2362 -0.2159 0.8203 -0.4992 -0.5819 1.6055 23 N1 2pz -0.2970 0.6214 -0.1419 0.0920 0.1103 -0.1576 0.2128 -0.0275 0.3455 -0.7912 24 N1 2pz -0.3532 0.7443 -0.1996 0.1527 0.1962 -0.2908 0.8136 -0.3463 -0.3689 1.3939 25 N2 2py 0.0037 -0.0058 -0.0063 0.0055 -0.0028 -0.0267 -0.0158 -0.0511 0.0152 -0.0074 26 N2 2py -0.0589 0.1185 -0.0037 0.0224 0.0282 0.0412 0.0845 -0.0043 -0.0277 0.0221 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0084 0.0247 0.0050 0.0886 0.0104 0.0019 -0.0001 0.0121 -0.0025 -0.0162 2 FE 2py -0.1070 0.2889 0.0498 1.1491 0.1364 0.1156 0.0028 -0.3590 -0.0546 0.2078 3 FE 2py 0.1452 -0.4264 -0.0810 -1.6682 -0.3492 -0.2025 -0.0029 0.6751 0.1495 -0.4846 4 FE 2py -0.2525 1.0282 0.2987 3.4634 2.9101 0.6800 -0.0135 -3.0585 -0.9992 2.8895 5 FE 2py 0.0246 0.0757 0.0721 0.4894 -0.0371 0.3769 0.0162 -1.7646 0.3119 0.8880 6 FE 3d2- 0.0013 0.0312 0.0192 0.1412 -0.0012 0.1750 0.0022 0.1120 -0.0842 -0.0608 7 FE 3d2- 0.0027 -0.1132 -0.0669 -0.5091 -0.0818 -0.6615 -0.0062 -0.4968 0.4609 0.2908 8 FE 3d2- 0.0428 -0.0985 0.0200 -0.1112 -0.5877 2.7795 0.0435 1.2468 -2.4380 -3.4543 9 FE 3d1- 0.0005 0.0350 -0.0055 0.1632 0.0079 -0.1865 -0.0037 0.0953 0.0282 0.0486 10 FE 3d1- 0.0097 -0.1522 -0.0004 -0.6568 -0.1315 0.7456 0.0167 -0.4582 -0.1207 -0.3599 11 FE 3d1- 0.2326 -0.3368 -0.1470 -0.2598 -2.9041 -3.3382 -0.0177 1.7575 3.4770 0.2192 12 FE 4f3- 1.1136 0.8460 0.1164 -0.1562 0.0018 0.0000 0.0527 0.0013 -0.0027 0.0015 13 FE 4f2- 0.7669 -1.0360 0.4975 0.2416 0.1580 -0.0229 -0.0036 0.0176 -0.0556 0.0669 14 FE 4f1- 0.3848 -0.2971 -1.3149 0.1549 0.0821 0.0449 -0.0002 -0.0123 -0.0279 0.0295 15 O23 2pz 0.0384 -0.0944 -0.0380 -0.1978 -0.5363 0.1170 0.0122 -0.3472 0.2504 -0.3152 16 O23 2pz -0.1432 0.4101 0.1166 1.0665 1.8642 -0.2459 -0.0375 0.8100 -0.9674 1.3577 17 O23 2pz 0.1334 0.1978 0.1193 1.6271 -0.9725 -1.4560 0.0179 -4.1175 3.3080 1.8016 18 N1 1s -0.0031 -0.0029 -0.0021 -0.0494 0.0033 -0.0156 0.0015 0.1243 0.0533 -0.1257 19 N1 2px 0.0063 0.0112 0.0108 0.0968 -0.3259 0.5173 -0.9664 0.3142 0.3819 0.6014 20 N1 2px 0.0546 0.0901 0.0066 0.1598 0.0938 -0.8129 -0.9721 0.1229 1.0492 1.4757 21 N1 2py -0.0107 0.0434 0.0199 0.2511 0.2445 0.0817 0.5596 0.2128 0.7881 -0.4863 22 N1 2py -0.0495 0.0612 0.0127 0.1435 0.9522 0.0222 0.5437 -0.5850 0.4047 0.1777 23 N1 2pz 0.0064 0.0131 0.0090 0.1599 -0.6463 -0.5375 0.0035 -0.2156 -1.0297 0.0078 24 N1 2pz -0.0629 0.1863 0.0257 0.4646 0.7351 0.8337 0.0062 -0.3751 -2.0182 -0.2416 25 N2 2py -0.0028 0.0183 0.0014 0.0407 0.3781 -0.3805 -0.5787 -0.1763 0.0604 -0.7520 26 N2 2py 0.0189 0.0229 0.0089 -0.0784 0.3618 0.7443 -0.5472 -0.4073 -0.7039 -1.1984 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0002 -0.0209 0.0551 -0.1926 1.7484 0.1598 2 FE 2py 0.0000 0.0256 0.0062 -0.0585 1.2110 0.1192 3 FE 2py -0.0011 -0.0981 0.0558 -0.1094 -0.7422 -0.0916 4 FE 2py 0.0088 0.9811 -0.3367 0.9298 0.9044 0.4027 5 FE 2py 0.0142 -0.5857 -0.6682 0.3349 -0.2481 5.9390 6 FE 3d2- -0.0002 -0.0200 -0.0012 0.0123 -0.0016 0.0088 7 FE 3d2- 0.0006 0.1013 -0.0301 -0.0950 0.0059 -0.0409 8 FE 3d2- -0.0162 -0.4654 2.5268 0.4020 -0.1770 -1.0709 9 FE 3d1- 0.0005 -0.0255 -0.0096 0.0033 0.0038 -0.0018 10 FE 3d1- -0.0034 0.1229 0.1294 -0.0254 -0.0250 -0.0047 11 FE 3d1- 0.0094 -1.1047 -1.8081 -1.5246 -0.3324 -1.2603 12 FE 4f3- -0.0441 0.0006 0.0004 0.0021 -0.0015 -0.0019 13 FE 4f2- 0.0007 0.0182 0.0112 0.0078 0.0049 -0.0124 14 FE 4f1- -0.0002 0.0163 -0.0180 -0.0045 0.0053 -0.0040 15 O23 2pz -0.0020 -0.0369 0.0647 -0.0721 -0.0090 0.0072 16 O23 2pz 0.0074 0.2223 -0.3621 0.5221 0.1833 -0.0533 17 O23 2pz 0.0098 0.1794 -1.1220 -1.6231 0.0499 2.5277 18 N1 1s -0.0223 2.0149 0.1081 0.2874 0.0030 0.4971 19 N1 2px -1.0989 0.1148 0.7216 0.0518 -0.0032 0.0519 20 N1 2px 1.5300 0.0478 -2.1285 -0.2250 0.1300 -0.3822 21 N1 2py 0.6298 0.0578 -0.0266 0.7864 0.0764 0.1838 22 N1 2py -0.8797 0.4508 0.2145 -1.7074 -0.0668 -1.1331 23 N1 2pz -0.0005 0.3846 -0.5945 -0.8210 -0.0623 0.1323 24 N1 2pz -0.0049 -0.0348 1.7275 2.1946 0.3759 -0.9385 25 N2 2py -0.6359 -0.0883 -0.6402 0.3452 0.0405 0.0477 26 N2 2py 0.8708 0.2136 1.9537 -0.6533 -0.1449 -0.2374 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4906 0.4822 0.9659 1.8256 3.6472 0.1251 0.0625 2px 4.2628 0.0000 0.0000 1.5224 3.6549 1.1523 2.3996 2pz 4.7721 0.0000 0.0000 1.6447 3.3087 2.4436 1.2188 3d0 1.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.7063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.8017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2713 0.0000 0.0000 1.9166 3.2458 3.5851 -0.0340 3d2- 2.1499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8330 0.4822 0.9659 6.9093 13.8565 7.3062 3.6468 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.02303519 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.02190136 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.59685318 0.00000000 0.00000000 -214.75924749 0.00000000 -452.84551097 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.55072418 0.00000000 0.00000000 -30.72147591 0.00000000 3.95228739 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.20552606 0.00000000 0.00000000 118.96193458 0.00000000 -238.16746064 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.16612992 0.00000000 0.00000000 -17.42225752 0.00000000 34.58838744 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00024302 0.00024569 -0.00046080 0.00023976 -0.00021836 VJTIP -0.00000091 0.00000172 -0.00000203 0.00000160 0.00000038 VJTIM -0.00140794 0.00145223 -0.00140031 0.00143486 0.00007885 ATVX 0.00004529 -0.00020021 0.00014959 -0.00019705 -0.00020239 AIVX -0.00017385 0.00014383 -0.00009654 0.00012599 -0.00000056 VJAIP 0.00001303 -0.00000681 0.00000879 0.00000486 0.00001987 VJAIM -0.00001318 -0.00000563 0.00000363 0.00000397 -0.00001121 BVATP -0.00010772 0.00012282 -0.00010553 0.00012227 0.00003184 BVATM 0.00026263 -0.00025768 0.00026106 -0.00026045 0.00000556 BJATP 0.00000446 0.00000600 -0.00000314 -0.00000521 0.00000211 BJATM 0.00002642 0.00000642 -0.00000005 -0.00000590 0.00002689 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00159479 0.00150837 -0.00164533 0.00146470 -0.00026704 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00033343 0.00008213 -0.00066540 0.00008002 -0.00016982 VJTIP 0.00002445 0.00001118 0.00002665 0.00001010 0.00007238 VJTIM -0.00141252 0.00152146 -0.00150710 0.00150980 0.00011164 ATVX 0.00071049 -0.00022283 0.00011550 -0.00020513 0.00039804 AIVX -0.00026910 0.00019893 -0.00023249 0.00018879 -0.00011386 VJAIP -0.00038199 0.00000066 0.00015230 -0.00000108 -0.00023011 VJAIM -0.00026898 0.00000062 0.00012298 -0.00000091 -0.00014630 BVATP -0.00010037 0.00013437 -0.00009706 0.00013215 0.00006909 BVATM 0.00027389 -0.00028310 0.00025348 -0.00028569 -0.00004141 BJATP 0.00029088 -0.00000057 -0.00009480 0.00000074 0.00019625 BJATM 0.00027332 -0.00000046 -0.00010248 0.00000071 0.00017108 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00052649 0.00144239 -0.00202844 0.00142952 0.00031698 ******************************************************************************** Single-state initialization phase begins for state 3 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6835 -3.1234 -3.1116 -1.5559 -1.5314 -0.9720 -0.9087 -0.8263 -0.7997 -0.7509 1 FE 1s 0.6130 -0.0011 -0.0001 -0.0386 -0.0093 -0.0810 0.0071 -0.0534 0.0038 -0.0010 2 FE 1s 1.0869 -0.0026 -0.0004 -0.0804 -0.0195 -0.1742 0.0151 -0.0966 0.0070 -0.0017 3 FE 1s 0.7212 0.0004 0.0004 -0.0647 -0.0158 -0.1413 0.0134 -0.1654 0.0118 -0.0034 4 FE 1s 0.0238 0.0030 0.0008 0.1685 0.0409 0.2416 -0.0196 0.0395 -0.0036 -0.0005 5 FE 1s -0.0081 -0.0024 -0.0008 -0.0135 -0.0029 -0.0567 0.0039 0.0250 -0.0015 0.0014 6 FE 1s 0.0007 -0.0001 0.0000 -0.0039 -0.0009 0.0117 -0.0015 0.0472 -0.0033 0.0010 7 FE 2px 0.0000 -0.0374 0.1534 0.0022 -0.0087 0.0011 0.0127 -0.0008 -0.0115 0.0051 8 FE 2px -0.0002 -0.2483 1.0176 0.0157 -0.0612 0.0076 0.0905 -0.0058 -0.0822 0.0368 9 FE 2px -0.0002 -0.1306 0.5353 0.0048 -0.0190 0.0023 0.0302 -0.0053 -0.0637 0.0522 10 FE 2px 0.0001 -0.0015 0.0049 -0.0114 0.0456 -0.0054 -0.0721 0.0081 0.1057 -0.0654 11 FE 2px 0.0002 0.0000 0.0002 0.0007 -0.0028 0.0003 -0.0001 0.0202 0.2122 -0.2221 12 FE 2pz -0.0001 -0.1527 -0.0373 0.0097 0.0023 0.0152 -0.0010 -0.0167 0.0011 -0.0004 13 FE 2pz -0.0006 -1.0128 -0.2471 0.0676 0.0163 0.1079 -0.0075 -0.1191 0.0082 -0.0026 14 FE 2pz 0.0006 -0.5380 -0.1314 0.0267 0.0065 0.0308 -0.0015 -0.1043 0.0075 -0.0023 15 FE 2pz -0.0010 -0.0055 -0.0010 -0.0631 -0.0155 -0.0429 0.0004 0.2923 -0.0211 0.0060 16 FE 2pz 0.0010 0.0026 0.0007 0.0102 0.0025 0.0427 -0.0052 0.1796 -0.0133 0.0036 17 FE 3d0 0.0019 0.0018 0.0004 0.0032 0.0009 0.0455 -0.0044 -0.0081 -0.0015 -0.0005 18 FE 3d0 0.0017 0.0046 0.0011 0.0053 0.0014 0.0328 -0.0032 0.0131 -0.0019 0.0002 19 FE 3d0 0.0002 -0.0077 -0.0023 0.0106 0.0028 -0.0001 -0.0003 0.0268 -0.0015 0.0012 20 FE 3d1+ 0.0001 -0.0004 0.0016 0.0085 -0.0324 0.0109 0.1270 0.0065 0.0486 -0.0827 21 FE 3d1+ 0.0000 -0.0001 0.0009 0.0075 -0.0294 0.0055 0.0637 0.0071 0.0610 -0.0905 22 FE 3d1+ 0.0001 -0.0003 0.0015 -0.0003 0.0006 0.0023 0.0313 0.0134 0.1386 -0.1487 23 FE 3d2+ 0.0000 0.0003 -0.0011 -0.0055 0.0215 -0.0040 -0.0479 -0.0067 -0.0971 -0.0328 24 FE 3d2+ 0.0007 0.0001 -0.0006 -0.0047 0.0171 -0.0026 -0.0195 -0.0069 -0.0846 -0.0076 25 FE 3d2+ -0.0003 -0.0004 0.0014 -0.0020 0.0075 -0.0045 -0.0504 -0.0161 -0.1655 0.1543 26 FE 4f0 -0.0003 -0.0009 -0.0002 0.0010 0.0002 -0.0001 0.0001 -0.0008 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0003 0.0010 -0.0003 0.0010 -0.0004 -0.0034 -0.0006 0.0003 -0.0001 28 FE 4f2+ -0.0001 -0.0002 -0.0005 0.0005 -0.0017 0.0004 0.0022 0.0009 0.0012 0.0038 29 FE 4f3+ -0.0001 0.0003 0.0005 0.0012 0.0003 0.0007 -0.0001 -0.0010 0.0001 0.0000 30 H1 1s 0.0003 0.0005 0.0000 0.0402 0.1121 -0.1110 0.2002 0.0266 0.0085 0.0444 31 H1 1s -0.0004 0.0009 -0.0003 -0.0028 0.0115 -0.0420 0.0861 0.0573 0.0859 -0.0539 32 H2 1s 0.0003 0.0009 0.0004 0.1511 -0.0641 -0.2705 -0.1691 0.0479 -0.0126 -0.0419 33 H2 1s -0.0012 0.0012 0.0009 0.0028 -0.0113 -0.1046 -0.0751 0.0887 -0.0956 0.0580 34 O1 1s -0.0004 -0.0019 -0.0041 -0.1564 -0.4113 -0.0020 0.0557 0.0289 0.0262 0.0105 35 O1 1s -0.0003 0.0024 0.0067 0.1773 0.4817 0.0105 -0.0984 -0.0285 0.0094 -0.1040 36 O1 2px -0.0003 -0.0020 -0.0042 0.0057 0.0338 -0.2310 0.4168 0.0654 0.0273 0.0806 37 O1 2px 0.0000 -0.0031 -0.0031 0.0044 0.0060 -0.1845 0.3457 0.0263 -0.0072 0.0953 38 O1 2px 0.0017 -0.0002 -0.0003 0.0191 0.0180 -0.0102 0.0617 -0.0354 -0.1003 0.1066 39 O23 1s -0.0013 -0.0070 0.0024 -0.5744 0.2290 -0.0162 -0.0530 0.0498 -0.0314 -0.0083 40 O23 1s 0.0000 0.0087 -0.0036 0.6634 -0.2728 0.0443 0.0928 -0.0623 -0.0042 0.1009 41 O23 2px 0.0007 0.0033 0.0000 -0.0172 0.0174 0.2743 0.0688 -0.0400 0.4612 0.5794 42 O23 2px 0.0004 0.0032 0.0026 -0.0052 0.0026 0.2216 0.0637 -0.0117 0.3475 0.5156 43 O23 2px -0.0019 0.0003 0.0003 -0.0241 0.0023 0.0153 0.0047 0.0055 -0.1856 0.3394 44 O23 2py 0.0011 0.0062 -0.0025 -0.0262 0.0169 0.4908 0.3665 -0.1115 -0.2228 -0.2479 45 O23 2py 0.0006 0.0070 -0.0017 -0.0079 0.0001 0.3956 0.3019 -0.0511 -0.2051 -0.1906 46 O23 2py -0.0028 0.0006 -0.0003 -0.0407 0.0007 0.0316 0.0624 0.0473 -0.0147 -0.0705 47 N1 1s 0.0021 -0.0026 0.0010 0.0041 0.0002 0.0260 0.0043 0.1594 0.0718 -0.0722 48 N1 2px 0.0000 0.0018 -0.0004 -0.0063 0.0000 -0.0591 -0.0110 -0.3821 -0.1781 0.1729 49 N1 2px -0.0011 0.0017 -0.0029 -0.0002 -0.0144 -0.0423 -0.0025 -0.3294 -0.3077 0.2993 50 N1 2py -0.0001 0.0032 -0.0010 -0.0103 -0.0021 -0.1022 -0.0181 -0.6626 -0.3195 0.3187 51 N1 2py -0.0018 0.0019 -0.0008 -0.0075 0.0026 -0.0754 -0.0303 -0.5527 -0.3468 0.3240 52 N1 2pz 0.0000 0.0024 -0.0009 -0.0093 -0.0019 -0.0841 -0.0137 -0.5305 -0.2683 0.2558 53 N1 2pz -0.0022 0.0065 0.0000 -0.0054 -0.0019 -0.0817 -0.0180 -0.6533 -0.2769 0.2937 54 N2 1s 0.0010 -0.0007 -0.0018 0.0017 0.0014 0.0118 -0.0100 0.0682 -0.0882 0.0772 55 N2 2px -0.0004 -0.0012 -0.0023 0.0053 0.0030 0.0531 -0.0475 0.3244 -0.4441 0.3863 56 N2 2px 0.0004 -0.0004 -0.0027 0.0042 -0.0018 0.0370 -0.0479 0.2533 -0.5191 0.4502 57 N2 2pz 0.0003 0.0007 0.0017 -0.0043 -0.0018 -0.0380 0.0322 -0.2232 0.3223 -0.2722 58 N2 2pz -0.0007 0.0027 0.0025 -0.0027 -0.0007 -0.0364 0.0381 -0.2815 0.3438 -0.3145 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0526 -0.7059 -1.0263 -0.1872 -0.1546 -0.1427 -0.0897 -0.0707 -0.0410 -0.0117 1 FE 1s -0.0026 0.0004 -0.0006 -0.0356 -0.0005 0.0165 -0.0545 0.0016 -0.0005 0.0038 2 FE 1s -0.0047 0.0009 -0.0011 -0.0839 -0.0008 0.0280 -0.1241 0.0037 -0.0014 0.0083 3 FE 1s -0.0070 0.0002 -0.0023 -0.0592 -0.0022 0.0671 -0.1136 0.0030 0.0004 0.0087 4 FE 1s 0.0603 -0.0030 0.0206 0.5405 0.0086 -0.1310 1.0562 -0.0081 -0.0026 -1.2803 5 FE 1s -0.0108 0.0010 -0.0037 0.0571 -0.0168 0.7974 2.6012 -0.0753 0.0649 -0.2111 6 FE 1s -0.0030 0.0000 -0.0011 0.9379 0.0000 -0.4331 -1.7763 0.0386 -0.0264 0.3663 7 FE 2px -0.0005 -0.0021 0.0014 0.0001 0.0055 0.0001 0.0001 0.0048 0.0017 0.0007 8 FE 2px -0.0037 -0.0150 0.0104 0.0004 0.0402 0.0008 0.0011 0.0350 0.0124 0.0053 9 FE 2px -0.0004 0.0119 0.0013 -0.0001 -0.0186 -0.0009 0.0007 0.0274 0.0141 0.0026 10 FE 2px 0.0061 -0.0121 -0.0173 -0.0004 0.5467 0.0274 -0.0316 -1.0320 0.1534 -0.0452 11 FE 2px -0.0032 -0.0761 0.0099 -0.0037 -1.9001 -0.0739 0.0539 1.4024 -0.7633 0.1499 12 FE 2pz 0.0019 0.0000 0.0007 0.0004 0.0003 -0.0054 0.0034 0.0000 0.0001 -0.0104 13 FE 2pz 0.0137 0.0000 0.0047 0.0026 0.0019 -0.0393 0.0245 0.0002 0.0006 -0.0763 14 FE 2pz 0.0037 -0.0001 0.0013 0.0469 -0.0006 0.0202 0.0714 -0.0020 0.0016 -0.0277 15 FE 2pz -0.0318 0.0005 -0.0110 -0.4329 0.0106 -0.4521 -0.7131 0.0088 -0.0229 1.1172 16 FE 2pz 0.0140 -0.0001 0.0047 0.4344 -0.0753 2.3170 0.5432 0.0231 0.0589 -3.0911 17 FE 3d0 1.1312 -0.0039 0.3853 -0.0225 0.0008 -0.0296 -0.0319 0.0005 0.0041 -0.1121 18 FE 3d0 0.3807 -0.0005 0.1307 -0.0183 0.0001 -0.0069 -0.0313 0.0010 0.0016 -0.1353 19 FE 3d0 0.0366 0.0001 0.0130 0.0943 0.0107 -0.3617 0.3521 -0.0183 -0.0220 1.4542 20 FE 3d1+ 0.2377 1.0130 -0.6869 -0.0010 0.0093 0.0009 -0.0032 -0.0449 0.0973 0.0047 21 FE 3d1+ 0.0744 0.3062 -0.2154 0.0011 -0.0326 -0.0018 0.0028 0.0464 0.0286 0.0038 22 FE 3d1+ -0.0049 -0.0991 0.0135 0.0036 0.2571 0.0073 0.0050 0.1918 -0.1179 -0.0457 23 FE 3d2+ 0.3192 -0.7471 -0.9415 0.0006 0.0266 0.0005 0.0016 0.0652 0.0462 0.0048 24 FE 3d2+ 0.0983 -0.2251 -0.2928 -0.0007 0.0180 0.0014 -0.0020 -0.0337 0.0547 0.0056 25 FE 3d2+ 0.0049 0.1262 -0.0149 0.0027 -0.0892 -0.0097 0.0237 0.9229 -0.4318 -0.0645 26 FE 4f0 -0.0024 -0.0002 -0.0007 -0.0008 0.0000 0.0007 -0.0014 0.0006 0.0004 0.0040 27 FE 4f1+ -0.0002 0.0000 0.0006 0.0000 0.0001 0.0000 0.0000 -0.0014 -0.0004 0.0005 28 FE 4f2+ 0.0000 -0.0009 -0.0003 0.0001 0.0000 -0.0002 -0.0001 -0.0011 -0.0026 -0.0008 29 FE 4f3+ -0.0002 0.0000 -0.0001 -0.0004 -0.0001 0.0010 -0.0005 -0.0004 -0.0004 0.0012 30 H1 1s 0.0160 -0.0350 0.0172 0.0147 -0.0029 -0.0219 0.0403 -0.0371 0.0453 -0.0039 31 H1 1s 0.0025 -0.0632 0.0127 -0.0615 -0.0760 0.0264 -0.1689 0.3743 -0.2625 -0.1153 32 H2 1s 0.0428 0.0348 0.0029 0.0309 0.0060 -0.0451 0.0863 0.0350 -0.0475 -0.0137 33 H2 1s 0.0160 0.0636 -0.0064 -0.1243 0.0754 0.0622 -0.3602 -0.3464 0.2442 -0.2637 34 O1 1s 0.0047 -0.0632 0.0058 0.0394 -0.0363 -0.0404 0.0581 -0.0498 0.0348 -0.0314 35 O1 1s -0.0288 0.1046 -0.0102 -0.1257 0.2004 0.1312 -0.2232 0.0469 -0.0313 0.0585 36 O1 2px 0.0219 -0.0773 0.0234 -0.0246 0.0600 0.0232 -0.0254 0.1045 -0.1052 -0.0238 37 O1 2px 0.0318 -0.0902 0.0271 0.0059 0.1176 0.0534 0.0159 0.0651 -0.1439 -0.0050 38 O1 2px 0.0168 -0.0007 0.0069 0.2436 0.4432 -0.0737 0.6658 -1.8482 1.4004 -0.1098 39 O23 1s 0.0135 0.0632 0.0003 0.0816 0.0413 -0.0792 0.1226 0.0449 -0.0321 -0.0558 40 O23 1s -0.0585 -0.1039 -0.0197 -0.2599 -0.2158 0.2465 -0.4573 -0.0274 0.0253 0.1034 41 O23 2px 0.0108 -0.0425 -0.1170 0.0267 0.1094 -0.0182 0.0285 -0.0577 -0.1213 0.0269 42 O23 2px 0.0008 -0.0412 -0.1216 -0.0036 0.0757 -0.0480 -0.0129 -0.0968 -0.1798 0.0056 43 O23 2px -0.0068 0.0956 -0.0377 -0.2512 0.7416 0.1301 -0.7462 -0.3259 0.9228 -0.0761 44 O23 2py -0.0735 -0.0645 0.0632 0.0457 0.0100 -0.0393 0.0549 0.1529 -0.0570 0.0278 45 O23 2py -0.0914 -0.0795 0.0579 -0.0059 0.1000 -0.0849 -0.0174 0.1367 -0.0749 -0.0210 46 O23 2py -0.0367 -0.0552 0.0089 -0.4442 0.0612 0.1892 -1.3085 -1.8863 1.0766 0.1786 47 N1 1s -0.0014 -0.0188 0.0036 -0.0612 0.0227 -0.0313 -0.0723 0.0068 0.0103 -0.0283 48 N1 2px 0.0041 0.0555 -0.0205 0.0397 -0.1095 -0.0431 0.0822 -0.2031 -0.2598 -0.0865 49 N1 2px 0.0121 0.1196 -0.0045 -0.0061 -0.0135 -0.2063 0.1207 -0.9727 -0.6156 -0.1050 50 N1 2py -0.0025 0.1000 -0.0069 0.0703 0.0444 -0.0678 0.1461 0.0926 0.2517 -0.0782 51 N1 2py 0.0245 0.1617 -0.0179 -0.0047 0.1887 -0.3584 0.2456 0.4784 0.6139 0.0114 52 N1 2pz 0.0192 0.0817 -0.0096 0.0866 0.0059 0.1644 0.1497 -0.1046 -0.1233 0.4070 53 N1 2pz -0.0110 0.1352 -0.0199 0.0542 0.0810 0.1638 0.1566 -0.3138 -0.3502 1.0464 54 N2 1s 0.0011 0.0188 -0.0038 -0.0306 -0.0206 -0.0166 -0.0358 -0.0029 -0.0129 -0.0163 55 N2 2px 0.0070 0.1146 -0.0141 -0.0411 -0.0198 0.0380 -0.0855 -0.0127 0.0778 0.0304 56 N2 2px -0.0013 0.2005 -0.0279 0.0043 0.1389 0.2112 -0.1436 -0.0559 0.2110 -0.0744 57 N2 2pz 0.0025 -0.0819 0.0173 0.0432 -0.0137 0.0790 0.0769 0.0963 0.1126 0.1916 58 N2 2pz -0.0129 -0.1356 0.0119 0.0256 -0.0876 0.0685 0.0854 0.2986 0.3192 0.4857 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0091 0.0046 0.0533 0.0554 0.1258 0.1462 0.1834 0.2103 0.2203 0.2877 1 FE 1s 0.0005 -0.0075 -0.0066 0.1769 0.0013 -0.0113 0.0193 -0.0002 -0.0025 0.0012 2 FE 1s 0.0010 0.0162 -0.0128 0.3491 0.0051 -0.0720 0.0304 0.0003 -0.0051 0.0029 3 FE 1s 0.0012 -0.1466 -0.0244 0.6159 -0.0077 0.1921 0.0979 -0.0041 -0.0087 0.0017 4 FE 1s -0.1055 3.4092 0.2196 -4.2774 0.3028 -6.1348 1.4475 0.1228 -0.0216 0.0168 5 FE 1s -0.0090 -2.0954 -0.1412 3.3327 -0.0919 1.9797 -0.9371 -0.0393 0.0243 -0.0064 6 FE 1s 0.0259 0.1204 0.0184 -0.6155 -0.0200 0.2874 0.2489 -0.0026 -0.0040 -0.0012 7 FE 2px -0.0098 0.0002 -0.0032 0.0000 -0.0276 -0.0011 -0.0004 0.0078 0.0006 0.0171 8 FE 2px -0.0712 0.0013 -0.0235 -0.0002 -0.2026 -0.0081 -0.0028 0.0575 0.0041 0.1262 9 FE 2px -0.0254 -0.0004 0.0106 0.0005 -0.1557 -0.0090 -0.0010 0.0543 0.0521 0.0822 10 FE 2px 0.5753 0.0043 0.0411 -0.0111 2.4503 0.1370 0.0133 -0.8258 -1.1069 0.1230 11 FE 2px -2.1024 -0.0057 -1.4556 -0.0373 0.0322 -0.0236 0.0128 0.0481 0.8223 -1.5193 12 FE 2pz -0.0010 0.0144 0.0000 0.0051 -0.0017 0.0296 0.0019 -0.0002 0.0007 -0.0001 13 FE 2pz -0.0071 0.1052 0.0003 0.0373 -0.0123 0.2174 0.0138 -0.0017 0.0050 -0.0004 14 FE 2pz -0.0020 0.0027 -0.0014 0.0409 -0.0067 0.1493 -0.0327 -0.0020 0.0049 -0.0020 15 FE 2pz 0.0923 -1.0910 0.0110 -0.9952 0.0317 -0.5343 -0.8201 -0.0149 -0.0310 0.0046 16 FE 2pz -0.2489 1.2478 0.0254 0.4488 0.0409 -0.5995 -0.0025 0.0124 0.0005 0.0005 17 FE 3d0 -0.0099 -0.1103 -0.0010 0.0548 0.0041 -0.1060 0.1493 0.0021 -0.0047 0.0009 18 FE 3d0 -0.0115 -0.0014 0.0062 -0.0868 0.0050 -0.1199 0.2341 0.0060 -0.0088 -0.0004 19 FE 3d0 0.1343 -0.1669 -0.0715 1.1092 -0.0315 1.2397 -4.3810 -0.0652 0.1139 -0.0005 20 FE 3d1+ -0.0390 0.0011 -0.0166 0.0033 -0.0712 -0.0068 0.0025 -0.0671 0.0913 -0.0900 21 FE 3d1+ -0.0341 0.0012 -0.0266 -0.0097 0.0976 0.0026 0.0012 -0.1332 0.0582 -0.0633 22 FE 3d1+ 0.6448 -0.0174 0.9304 0.0313 0.0909 0.0389 -0.0175 2.0959 0.2936 1.3788 23 FE 3d2+ -0.0482 0.0003 -0.0385 -0.0033 0.0406 -0.0005 0.0030 -0.1623 0.0358 0.0797 24 FE 3d2+ -0.0549 0.0023 -0.0672 0.0024 -0.0648 -0.0031 -0.0002 -0.1612 -0.0545 0.0495 25 FE 3d2+ 0.8950 -0.0172 0.9673 0.0383 0.1899 0.0486 -0.0440 3.1990 -0.5000 -2.0657 26 FE 4f0 -0.0002 -0.0015 0.0001 0.0036 0.0010 -0.0014 -0.0010 0.0000 0.0000 0.0007 27 FE 4f1+ -0.0023 -0.0004 0.0034 -0.0006 -0.0014 0.0000 0.0004 0.0009 0.0055 0.0021 28 FE 4f2+ 0.0021 -0.0005 -0.0012 0.0000 0.0023 -0.0002 -0.0005 -0.0027 -0.0038 -0.0054 29 FE 4f3+ 0.0007 0.0021 -0.0001 0.0008 -0.0001 -0.0061 0.0021 -0.0007 0.0001 0.0004 30 H1 1s -0.0082 0.0710 0.0422 -0.0587 0.0107 0.0747 -0.0362 -0.0101 0.1764 -0.0234 31 H1 1s -0.1849 0.1882 0.0796 -0.4403 0.1815 0.8178 -0.1470 0.1569 2.3446 -0.7494 32 H2 1s 0.0070 0.1452 -0.0345 -0.1238 -0.0212 0.1567 -0.0832 0.0054 -0.1735 0.0212 33 H2 1s 0.1496 0.4406 -0.0347 -0.9105 -0.3008 1.6947 -0.4075 -0.2171 -2.3482 0.7319 34 O1 1s 0.0408 0.0205 0.0348 -0.0702 0.0461 0.0722 0.0260 -0.0223 0.0382 -0.0766 35 O1 1s -0.0907 -0.0504 -0.1146 0.2684 -0.5259 -0.6477 -0.0820 0.0834 -0.3501 1.1369 36 O1 2px 0.0110 -0.0840 -0.0684 -0.0699 0.0242 0.0229 0.0212 -0.0588 -0.2182 0.0467 37 O1 2px 0.0478 -0.1770 -0.1674 -0.0240 0.1000 0.0257 -0.0501 -0.2267 -0.7105 0.0142 38 O1 2px 0.7554 0.8823 0.7581 0.4392 -0.3125 -1.2823 -0.3526 -0.5366 -2.0333 2.1360 39 O23 1s -0.0495 0.0407 -0.0255 -0.1458 -0.0599 0.1417 0.0489 0.0207 -0.0344 0.0753 40 O23 1s 0.1083 -0.1092 0.0837 0.5589 0.6270 -1.2361 -0.1298 -0.0593 0.3265 -1.1171 41 O23 2px -0.1293 0.0836 -0.1556 0.0623 -0.0163 -0.0183 -0.0281 0.2089 -0.1061 0.0807 42 O23 2px -0.2029 0.1814 -0.3237 0.0070 0.0597 0.0000 0.0318 0.5373 -0.3009 0.0539 43 O23 2px 2.4456 -0.8432 2.9910 -0.3315 -1.1595 1.2966 0.2654 1.3736 -1.7595 1.1226 44 O23 2py 0.0947 0.1434 0.0025 0.1173 0.0467 -0.0340 -0.0405 -0.1935 -0.2009 0.0095 45 O23 2py 0.1718 0.3133 -0.0050 0.0311 0.0910 -0.0161 0.0705 -0.5791 -0.6767 -0.0124 46 O23 2py -0.5359 -1.4228 -0.8396 -0.7828 0.0552 2.2643 0.5521 -1.4844 -1.3775 1.7908 47 N1 1s -0.0203 0.1035 -0.0283 0.0749 -0.0642 0.0332 0.0354 0.0076 -0.0064 -0.0726 48 N1 2px 0.3580 -0.0847 -0.1502 -0.1226 -0.1601 -0.0525 -0.0696 -0.1389 0.1080 0.0303 49 N1 2px 1.0117 -0.2316 -0.7793 -0.4419 -0.5967 -0.4071 -0.9549 -1.8651 0.6823 1.0128 50 N1 2py 0.0189 -0.1410 -0.0500 -0.2059 0.1220 -0.0632 -0.1279 0.0985 -0.0733 -0.1006 51 N1 2py 0.3265 -0.4021 0.1642 -0.7129 1.2750 -0.5119 -1.7207 1.3250 -0.3295 -0.0483 52 N1 2pz -0.0583 -0.0116 0.2340 -0.2093 -0.0320 -0.0035 0.2841 -0.0554 -0.1034 -0.1424 53 N1 2pz -0.2055 -0.1800 0.9139 -1.3071 0.4300 -0.6269 2.4233 -0.7092 -0.3760 0.0905 54 N2 1s 0.0163 0.0506 0.0261 0.0383 0.0618 0.0220 0.0190 -0.0073 0.0073 0.0734 55 N2 2px 0.2058 0.0846 -0.1302 0.1117 0.0191 0.0417 0.0738 0.0169 -0.0143 -0.0683 56 N2 2px 0.7793 0.2339 -0.2824 0.3918 0.7323 0.3937 0.9952 0.2372 0.0189 0.4611 57 N2 2pz 0.1068 -0.0027 -0.2281 -0.1172 0.0260 0.0009 0.1448 0.0603 0.0984 0.1397 58 N2 2pz 0.3196 -0.0778 -0.8514 -0.6955 -0.4181 -0.3414 1.2081 0.7634 0.2924 -0.0898 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3394 0.6509 0.7800 0.8378 0.9101 1.1470 1.1949 1.2346 1.2774 1 FE 1s 0.1185 0.0446 0.0007 0.0018 0.0002 -0.0008 -0.0133 -0.0003 -0.0012 2 FE 1s 0.2271 0.1862 0.0053 0.0699 0.0037 -0.0059 -0.0316 -0.0014 -0.0065 3 FE 1s 0.4875 -0.2387 -0.0126 -0.2715 -0.0127 0.0108 -0.0571 0.0023 0.0107 4 FE 1s -3.6489 2.3083 0.0509 0.0039 -0.0084 0.0147 1.8853 -0.0289 -0.0278 5 FE 1s -0.2208 -0.4384 -0.0114 -0.0213 -0.0018 0.0242 0.4511 0.0065 0.0420 6 FE 1s 0.3135 -0.2132 -0.0030 -0.0002 0.0009 -0.0074 -0.2443 -0.0008 -0.0117 7 FE 2px -0.0001 0.0006 -0.0268 0.0010 -0.0139 -0.0121 0.0000 -0.0148 0.0035 8 FE 2px -0.0008 0.0047 -0.2021 0.0073 -0.1051 -0.0925 -0.0003 -0.1137 0.0269 9 FE 2px 0.0026 -0.0041 0.1226 -0.0041 0.0501 0.0958 -0.0004 0.0855 -0.0085 10 FE 2px -0.0247 0.0073 -0.0755 -0.0022 0.0860 -0.8481 0.0027 0.0207 0.3728 11 FE 2px 0.0095 -0.0080 0.6139 -0.0400 0.6309 0.4568 0.0147 0.3115 -0.7183 12 FE 2pz -0.0186 0.0384 0.0005 -0.0025 -0.0003 -0.0003 -0.0056 0.0000 -0.0001 13 FE 2pz -0.1369 0.2877 0.0041 -0.0192 -0.0025 -0.0022 -0.0437 -0.0002 -0.0005 14 FE 2pz -0.1812 -0.1388 0.0009 0.1235 0.0072 0.0018 0.0446 0.0006 -0.0008 15 FE 2pz 2.6406 -0.0621 -0.0102 -0.0965 -0.0019 -0.0181 -0.9310 0.0073 -0.0025 16 FE 2pz -0.3296 -0.5158 -0.0148 -0.7471 -0.0354 0.0034 0.1074 0.0149 0.0441 17 FE 3d0 0.0343 -0.2264 0.0062 0.8561 0.0433 0.0018 0.1077 -0.0013 0.0055 18 FE 3d0 0.1490 0.3513 -0.0140 -1.5570 -0.0768 -0.0010 -0.1281 0.0009 -0.0098 19 FE 3d0 -1.8214 -0.6373 0.0246 2.0254 0.0967 -0.0120 -0.2287 0.0209 0.0392 20 FE 3d1+ 0.0047 -0.0043 0.3437 0.0187 -0.4709 -0.5448 0.0206 0.0414 -0.1844 21 FE 3d1+ -0.0076 0.0122 -1.0196 -0.0282 0.8302 1.2891 -0.0455 -0.0781 0.3739 22 FE 3d1+ 0.0177 -0.0205 1.0774 0.0259 -0.7546 -0.1909 0.0153 0.4913 -0.1914 23 FE 3d2+ -0.0015 -0.0026 0.0569 0.0305 -0.6307 0.5100 -0.0208 0.1127 0.1582 24 FE 3d2+ 0.0017 0.0036 0.1525 -0.0754 1.4204 -1.1801 0.0480 -0.2511 -0.3833 25 FE 3d2+ 0.0068 0.0012 -0.5745 0.1158 -2.0318 0.7137 -0.0375 0.7478 0.2475 26 FE 4f0 0.0062 -0.0041 0.0005 0.0109 0.0008 0.0005 -0.0013 0.0006 -0.0002 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0028 0.0031 0.0000 0.0001 -0.0068 28 FE 4f2+ 0.0003 0.0000 -0.0006 0.0000 -0.0036 -0.0074 0.0001 -0.0060 0.0021 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0014 0.0001 0.0001 0.0000 -0.0006 0.0001 30 H1 1s 0.0328 0.0805 0.1691 -0.0938 0.0301 -0.4076 0.7498 0.0642 0.7688 31 H1 1s 1.4835 -0.3343 -0.1502 0.1048 0.2348 1.1293 -1.3384 -0.0333 -1.5739 32 H2 1s 0.0583 0.1682 -0.1692 -0.1774 -0.0504 0.4659 1.5523 -0.0849 -0.7161 33 H2 1s 2.8709 -0.6686 0.1331 0.2444 -0.2051 -1.2266 -2.7952 0.0741 1.5240 34 O1 1s -0.0272 -0.0141 0.0184 0.0139 -0.0009 -0.1731 0.0238 -0.0157 0.0284 35 O1 1s -0.0557 -0.0423 0.2466 -0.1251 0.0774 -0.0547 0.2096 -0.0178 0.3367 36 O1 2px -0.2477 0.0871 0.0855 -0.0358 -0.0669 -0.0221 -0.2400 0.0647 -0.3719 37 O1 2px -0.7344 0.0365 0.1213 0.1003 0.0156 -0.5054 0.2294 -0.1438 0.2639 38 O1 2px -1.4777 0.2683 0.0090 0.1387 -0.0672 -1.0406 0.7751 -0.1422 1.1063 39 O23 1s -0.0576 -0.0279 -0.0175 0.0287 0.0027 0.1734 0.0362 0.0146 -0.0313 40 O23 1s -0.1005 -0.0687 -0.2562 -0.2265 -0.0948 0.0767 0.4473 0.0136 -0.3155 41 O23 2px 0.2465 -0.0876 -0.2283 0.0324 0.2156 -0.0375 0.2666 0.0446 -0.1584 42 O23 2px 0.7200 -0.0372 0.3414 -0.0998 -0.1999 -0.1408 -0.2367 0.0279 0.1114 43 O23 2px 1.4430 -0.2652 -0.6201 -0.0472 -1.4971 -0.4833 -0.8288 0.0049 0.8982 44 O23 2py 0.4255 -0.1592 0.2255 0.0722 -0.1953 0.0205 0.4560 0.0399 -0.3282 45 O23 2py 1.2374 -0.0538 -0.0723 -0.1824 0.1187 -0.5125 -0.4027 -0.1741 0.2621 46 O23 2py 2.4939 -0.4650 0.3363 -0.2792 0.7743 -0.9781 -1.3772 -0.1498 0.7054 47 N1 1s -0.0287 0.1317 -0.1208 0.0455 -0.0489 -0.0181 -0.0026 -0.0136 0.0115 48 N1 2px -0.0874 -0.5773 0.0239 -0.1507 0.2316 0.0112 -0.0195 1.3054 -0.7941 49 N1 2px 0.0340 0.5244 -0.7850 0.3717 0.2630 0.0221 -0.1272 -1.2462 0.6926 50 N1 2py -0.1527 -1.0078 0.6790 -0.2594 0.1551 0.3774 -0.0793 -1.0469 -0.0054 51 N1 2py 0.0600 0.8923 -0.7231 0.7032 -0.6997 -0.0788 -0.2088 0.8658 0.2905 52 N1 2pz -0.0784 -0.5134 0.3852 -0.2567 0.2053 0.2659 0.2159 0.5640 0.5569 53 N1 2pz 0.7659 1.4846 -0.7942 -0.0394 -0.1844 -0.1431 -0.0105 -0.5384 -0.2316 54 N2 1s -0.0143 0.0631 0.1245 0.0168 0.0520 0.0186 -0.0011 0.0133 -0.0133 55 N2 2px 0.0881 0.5664 0.6294 0.1201 0.2695 0.3421 0.0281 -0.2377 -0.3531 56 N2 2px -0.0397 -0.4953 -1.0590 -0.3402 -0.5276 -0.0442 0.1065 0.1083 0.5689 57 N2 2pz -0.0375 -0.2485 -0.4000 -0.1068 -0.2243 -0.2587 0.1180 -0.5373 -0.4628 58 N2 2pz 0.3983 0.7246 0.8200 -0.0477 0.1793 0.1423 0.0045 0.4952 0.1104 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1153 -1.5407 -0.9141 -0.7972 -0.7476 -0.7164 -1.0274 -1.0013 -0.1554 -0.0709 1 FE 2py -0.1580 -0.0091 0.0129 -0.0118 -0.0040 -0.0001 -0.0009 0.0025 0.0056 -0.0048 2 FE 2py -1.0480 -0.0639 0.0924 -0.0847 -0.0284 -0.0005 -0.0066 0.0181 0.0407 -0.0348 3 FE 2py -0.5505 -0.0197 0.0314 -0.0678 -0.0460 -0.0041 -0.0038 -0.0121 -0.0184 -0.0266 4 FE 2py -0.0050 0.0476 -0.0747 0.1127 0.0556 0.0029 0.0186 0.0059 0.5381 1.0383 5 FE 2py -0.0002 -0.0025 -0.0064 0.2313 0.2021 0.0209 0.0109 0.0701 -1.8904 -1.4530 6 FE 3d2- -0.0010 -0.0205 0.0446 0.0870 -0.0371 -0.0090 -1.1708 -0.4915 -0.0224 0.0548 7 FE 3d2- -0.0004 -0.0177 0.0194 0.0843 -0.0141 -0.0054 -0.3119 -0.1234 -0.0162 -0.0379 8 FE 3d2- 0.0012 -0.0079 0.0451 0.1802 0.1374 0.0135 0.0282 0.1118 0.0883 0.9275 9 FE 3d1- -0.0013 -0.0323 0.1208 0.0526 0.0764 0.0098 0.4716 -1.1831 0.0086 0.0413 10 FE 3d1- -0.0006 -0.0309 0.0641 0.0701 0.0874 0.0106 0.1292 -0.3028 -0.0333 -0.0473 11 FE 3d1- -0.0016 0.0008 0.0284 0.1500 0.1387 0.0149 0.0007 0.0936 0.2547 -0.1840 12 FE 4f3- 0.0019 0.0001 0.0000 0.0003 0.0008 -0.0034 0.0000 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0018 -0.0023 -0.0012 0.0037 0.0005 -0.0008 -0.0010 0.0000 -0.0009 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0003 -0.0004 -0.0002 0.0012 15 H2 1s -0.0003 -0.1710 -0.3312 -0.0133 0.0695 0.0096 0.0027 -0.0581 0.0080 -0.0685 16 H2 1s -0.0013 -0.0207 -0.1386 -0.1635 -0.0843 -0.0069 -0.0107 -0.0973 0.1305 0.6372 17 O1 2py -0.0007 0.0037 -0.0637 0.2492 -0.3277 -0.4200 0.0738 -0.0164 0.0506 0.0703 18 O1 2py -0.0016 0.0011 -0.0485 0.1936 -0.2831 -0.3548 0.0726 -0.0210 0.0080 0.0838 19 O1 2py -0.0002 0.0007 -0.0099 -0.1089 -0.1668 -0.1072 -0.0014 -0.0588 0.3549 -0.3508 20 O23 1s -0.0067 0.6255 -0.0939 -0.0481 0.0180 0.0041 -0.0178 -0.1008 0.0675 -0.0882 21 O23 1s 0.0103 -0.7359 0.1688 -0.0261 -0.1711 -0.0243 0.0390 0.1528 -0.3595 0.0773 22 O23 2px 0.0039 0.0231 0.4032 -0.2281 0.3582 -0.5623 -0.0606 0.0808 0.0095 -0.1558 23 O23 2px 0.0032 0.0022 0.3326 -0.2079 0.2859 -0.4763 -0.0583 0.0919 0.0974 -0.1383 24 O23 2px 0.0001 0.0105 0.0631 -0.0110 0.0930 -0.1358 -0.0002 0.0481 0.0650 1.9530 25 O23 2py 0.0054 0.0471 0.5637 0.1874 -0.3500 0.3040 0.0423 0.1072 0.1195 -0.1269 26 O23 2py 0.0019 0.0059 0.4722 0.0978 -0.3361 0.2523 0.0438 0.1172 0.1869 -0.0684 27 O23 2py 0.0000 0.0192 0.0887 -0.2168 -0.2485 0.0587 -0.0030 -0.0340 0.8092 2.6492 28 N1 1s -0.0028 -0.0015 0.0106 0.1542 0.1182 0.0115 0.0014 0.0320 0.0370 -0.0063 29 N1 2px 0.0019 0.0004 -0.0248 -0.3932 -0.3004 -0.0339 -0.0154 -0.0953 0.0425 -0.0911 30 N1 2px 0.0014 0.0043 -0.0322 -0.4121 -0.3017 -0.0259 -0.0154 -0.1464 0.1765 -0.4695 31 N1 2py 0.0031 0.0020 -0.0435 -0.6731 -0.5105 -0.0466 -0.0141 -0.1660 -0.0624 0.0847 32 N1 2py 0.0047 -0.0093 -0.0382 -0.8297 -0.6242 -0.0617 -0.0338 -0.2766 0.1828 0.4007 33 N1 2pz 0.0027 0.0007 -0.0329 -0.5664 -0.4161 -0.0395 -0.0091 -0.1381 0.0194 0.1663 34 N1 2pz 0.0032 -0.0009 -0.0396 -0.6004 -0.4833 -0.0482 -0.0260 -0.2110 0.1476 0.5146 35 N2 2py -0.0001 0.0006 -0.0003 0.0035 0.0059 -0.0020 0.0063 -0.0005 -0.0658 0.1178 36 N2 2py 0.0013 -0.0084 0.0088 -0.0581 -0.0520 -0.0038 -0.0036 -0.0116 -0.0556 0.5953 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0416 -0.0097 -0.0018 0.0525 0.0727 0.1246 0.2104 0.2167 0.2858 0.7781 1 FE 2py -0.0019 -0.0099 -0.0012 -0.0034 0.0001 0.0277 0.0078 -0.0007 0.0172 0.0271 2 FE 2py -0.0137 -0.0724 -0.0091 -0.0252 0.0009 0.2031 0.0576 -0.0049 0.1270 0.2044 3 FE 2py -0.0151 -0.0263 -0.0037 0.0098 -0.0004 0.1539 0.0526 -0.0526 0.0816 -0.1249 4 FE 2py -0.1125 0.5853 0.0724 0.0490 0.0000 -2.4473 -0.8100 1.1258 0.1181 0.0767 5 FE 2py 0.7345 -2.0643 -0.2249 -1.4681 0.0500 -0.0506 0.0534 -0.8357 -1.5225 -0.6169 6 FE 3d2- 0.0427 0.0425 0.0056 0.0337 -0.0006 0.0372 0.1471 0.0308 -0.0717 0.0513 7 FE 3d2- 0.0490 0.0522 0.0071 0.0660 -0.0023 -0.0639 0.1518 -0.0601 -0.0459 0.1557 8 FE 3d2- -0.3936 -0.9029 -0.1147 -0.9922 0.0360 0.1759 -3.2059 -0.4360 2.0496 -0.5824 9 FE 3d1- -0.0827 -0.0363 -0.0054 -0.0154 0.0003 0.0652 -0.0609 -0.0812 -0.0797 -0.3258 10 FE 3d1- -0.0251 -0.0321 -0.0041 -0.0247 0.0003 -0.1009 -0.1297 -0.0523 -0.0621 1.0188 11 FE 3d1- 0.1059 0.6399 0.0760 0.9429 -0.0350 -0.0814 2.0793 -0.3208 1.3897 -1.0760 12 FE 4f3- -0.0006 0.0000 0.0022 -0.0003 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0003 13 FE 4f2- -0.0028 -0.0019 -0.0003 0.0004 -0.0008 0.0024 0.0025 -0.0041 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 -0.0003 0.0015 0.0000 0.0019 0.0001 -0.0062 0.0017 -0.0039 15 H2 1s 0.0790 0.0165 0.0032 -0.0694 0.0031 0.0247 0.0199 0.3065 0.0389 0.2961 16 H2 1s -0.4040 0.2960 0.0307 -0.1290 0.0117 0.3890 -0.2491 4.0707 1.2686 -0.2499 17 O1 2py 0.0493 -0.0799 -0.0755 -0.0770 0.0698 0.0196 0.1609 -0.0065 0.0375 0.1754 18 O1 2py 0.0755 -0.1288 -0.1587 -0.1564 0.2117 -0.0056 0.4410 -0.0517 0.0334 -0.1842 19 O1 2py -0.1739 1.2726 0.8061 1.7112 -1.3760 0.6194 1.1091 0.4672 0.0505 0.4070 20 O23 1s 0.0571 -0.0747 -0.0085 -0.0565 0.0021 0.0881 0.0394 0.0644 0.1352 0.0332 21 O23 1s -0.0502 0.1694 0.0231 0.1917 -0.0089 -0.9646 -0.1317 -0.5975 -1.9521 0.4330 22 O23 2px 0.0460 0.1036 -0.1047 0.0115 0.1157 -0.0411 -0.1906 0.1970 0.0056 -0.2302 23 O23 2px 0.0612 0.2001 -0.2279 0.0074 0.3540 -0.0840 -0.5660 0.6674 -0.0203 0.0648 24 O23 2px -0.9934 -0.6778 1.0624 -0.9528 -2.2355 -0.1858 -1.4312 1.3965 1.7907 -0.3584 25 O23 2py 0.1773 -0.0285 0.0663 -0.1486 -0.0607 -0.0294 -0.0050 0.3284 0.0859 -0.0398 26 O23 2py 0.2545 -0.0097 0.1480 -0.3400 -0.1894 -0.1541 -0.1062 1.0547 0.0299 -0.2680 27 O23 2py -2.0735 1.8313 -0.4816 2.0445 1.2433 0.8954 -0.2494 3.3427 3.2066 0.2047 28 N1 1s -0.0220 -0.0310 -0.0040 -0.0471 0.0018 0.1083 0.0139 0.0107 -0.1270 0.2136 29 N1 2px -0.2542 -0.0173 0.3512 -0.0411 0.3101 -0.1202 0.1002 0.0752 -0.0969 -0.6956 30 N1 2px -0.6408 0.2024 1.0525 0.2167 1.2763 -1.2331 1.3405 0.3323 -0.0417 0.7524 31 N1 2py -0.0188 0.4167 -0.1554 -0.2238 -0.1706 0.0246 -0.0256 -0.0178 -0.0801 -0.8384 32 N1 2py -0.0752 1.4534 -0.4219 -0.6366 -0.7228 -0.8009 -0.3266 -0.2537 0.9586 1.6680 33 N1 2pz 0.2159 -0.1581 -0.0180 0.3938 -0.0121 0.0489 -0.0985 0.1760 -0.2434 -0.6857 34 N1 2pz 0.6131 -0.4956 -0.0576 1.4949 -0.0495 -0.7253 -1.2845 0.5819 0.1530 1.4088 35 N2 2py 0.2000 0.1510 0.2243 -0.0543 0.1823 0.1165 -0.1005 -0.0748 0.0441 0.1813 36 N2 2py 0.4847 0.3430 0.6391 -0.4180 0.7674 0.6694 -1.3285 -0.4193 0.5175 0.1854 Orbital 21 22 23 24 25 26 Energy 0.9083 1.1455 1.2357 1.2640 1.2741 1.2932 1 FE 2py 0.0139 -0.0120 -0.0150 -0.0003 0.0045 -0.0004 2 FE 2py 0.1052 -0.0920 -0.1151 -0.0027 0.0351 -0.0034 3 FE 2py -0.0513 0.0954 0.0883 0.0054 -0.0158 0.0008 4 FE 2py -0.0819 -0.8475 0.0244 -0.0156 0.3875 -0.0116 5 FE 2py -0.6310 0.4610 0.2816 0.0104 -0.7308 0.0304 6 FE 3d2- -0.6062 -0.4924 -0.1097 0.0063 -0.1582 0.0043 7 FE 3d2- 1.4287 1.1829 0.2559 -0.0136 0.3943 -0.0122 8 FE 3d2- -2.0380 -0.7159 -0.7404 -0.0479 -0.2479 0.0363 9 FE 3d1- 0.4540 -0.5227 0.0363 -0.0132 -0.1866 0.0193 10 FE 3d1- -0.8453 1.2871 -0.0680 0.0395 0.3886 -0.0468 11 FE 3d1- 0.7643 -0.1900 0.4859 0.0179 -0.2163 0.0188 12 FE 4f3- 0.0000 -0.0005 0.0006 -0.0187 0.0008 0.0009 13 FE 4f2- -0.0037 0.0075 0.0060 -0.0005 -0.0022 0.0011 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0001 -0.0069 0.0002 15 H2 1s 0.0628 0.7537 -0.1566 -0.0348 -1.3174 0.0841 16 H2 1s 0.3920 -2.0315 0.1341 0.0401 2.7729 -0.1755 17 O1 2py -0.1632 -0.0235 0.0052 0.5142 -0.0057 -0.1454 18 O1 2py 0.1262 0.0752 0.0725 -0.6730 0.0037 0.1723 19 O1 2py 0.9777 0.0410 0.0329 0.5725 0.2474 0.0680 20 O23 1s -0.0043 0.3056 0.0245 0.0105 -0.0486 -0.0038 21 O23 1s 0.1455 0.1125 0.0112 -0.0098 -0.5805 0.0301 22 O23 2px 0.2043 0.0092 0.0277 0.9999 -0.3791 -0.2965 23 O23 2px -0.1242 -0.5092 -0.1619 -1.3648 0.3149 0.3850 24 O23 2px -0.7800 -0.9555 -0.1604 1.0351 0.7294 0.0988 25 O23 2py 0.0161 -0.0376 0.0977 -0.5858 -0.5547 0.2211 26 O23 2py 0.0529 -0.7224 -0.1913 0.7627 0.4058 -0.2504 27 O23 2py 0.5917 -1.5821 -0.1240 -0.5849 1.8120 -0.1856 28 N1 1s 0.0874 -0.0331 -0.0217 0.0023 0.0221 -0.0027 29 N1 2px -0.1633 0.3839 -1.0849 0.3819 0.1137 1.3064 30 N1 2px 0.7274 -0.0690 0.9015 -0.3798 0.2148 -1.0741 31 N1 2py -0.4276 0.4622 0.0844 -0.2669 -0.7444 -0.7652 32 N1 2py 0.5886 -0.0532 -0.2241 0.2863 1.0021 0.5821 33 N1 2pz -0.3751 0.4555 0.9973 0.0334 0.7912 0.0277 34 N1 2pz 0.3076 -0.2444 -0.9123 -0.0423 -0.1947 -0.0387 35 N2 2py -0.0718 -0.0978 0.9019 0.2513 -0.3903 0.7991 36 N2 2py -0.3374 0.0296 -0.8234 -0.2747 0.2540 -0.6195 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6829 -3.1181 -3.1096 -0.8774 -0.7882 -0.7806 -0.7509 -0.9688 -1.0444 -0.9819 1 FE 1s -0.6132 -0.0007 -0.0005 -0.0963 -0.0014 0.0026 -0.0185 0.0003 0.0014 0.0074 2 FE 1s -1.0875 0.0004 -0.0001 -0.2029 -0.0028 0.0058 -0.0407 0.0001 0.0026 0.0129 3 FE 1s -0.7208 -0.0073 -0.0033 -0.1916 -0.0025 0.0057 -0.0408 0.0028 0.0050 0.0326 4 FE 1s -0.0267 0.0202 0.0089 0.1370 -0.0650 -0.0486 0.5304 -0.0122 -0.0268 -0.1743 5 FE 1s 0.0262 0.0187 0.0086 0.2313 0.1688 0.1046 -1.1843 0.0045 0.0140 0.0918 6 FE 1s 0.0003 0.0050 0.0021 -0.1001 -0.0143 -0.0055 0.0740 -0.0008 -0.0012 -0.0083 7 FE 2px 0.0000 0.0600 -0.1461 0.0004 -0.0126 -0.0149 -0.0030 0.0029 -0.0002 -0.0002 8 FE 2px 0.0002 0.3979 -0.9695 0.0026 -0.0900 -0.1067 -0.0218 0.0214 -0.0017 -0.0016 9 FE 2px 0.0002 0.2094 -0.5105 0.0000 -0.0199 -0.0731 -0.0094 -0.0090 -0.0043 0.0015 10 FE 2px 0.0002 0.0006 -0.0005 -0.0084 0.2061 0.0275 0.0310 -0.1002 -0.0066 0.0101 11 FE 2px -0.0003 -0.0005 0.0012 0.0097 -0.0966 0.4236 0.0256 0.1095 0.0201 -0.0133 12 FE 2pz 0.0000 0.1461 0.0600 -0.0048 -0.0021 -0.0012 0.0141 0.0001 0.0001 0.0007 13 FE 2pz 0.0001 0.9690 0.3976 -0.0343 -0.0148 -0.0087 0.1006 0.0004 0.0006 0.0049 14 FE 2pz -0.0006 0.5134 0.2108 -0.0658 -0.0154 -0.0076 0.0942 -0.0005 -0.0010 -0.0070 15 FE 2pz 0.0050 -0.0190 -0.0086 0.3779 0.1013 0.0529 -0.6393 0.0126 0.0232 0.1532 16 FE 2pz -0.0058 -0.0094 -0.0041 0.2309 0.0130 -0.0006 -0.0230 0.0013 0.0010 0.0071 17 FE 3d0 -0.0016 0.0003 0.0001 -0.0366 0.0124 0.0084 -0.0962 -0.1131 -0.1859 -1.2467 18 FE 3d0 -0.0016 0.0054 0.0023 -0.0282 0.0028 0.0025 -0.0270 -0.0349 -0.0561 -0.3808 19 FE 3d0 -0.0040 0.0121 0.0052 -0.3220 -0.0799 -0.0408 0.4922 -0.0060 -0.0109 -0.0733 20 FE 3d1+ -0.0002 0.0010 -0.0023 0.0071 -0.1467 0.0836 -0.0125 -0.8896 -0.8735 0.2106 21 FE 3d1+ -0.0001 0.0008 -0.0021 0.0055 -0.0962 0.1031 -0.0037 -0.2306 -0.2526 0.0586 22 FE 3d1+ -0.0003 0.0009 -0.0026 0.0119 -0.1726 0.3961 0.0126 0.2095 0.0476 -0.0262 23 FE 3d2+ 0.0001 -0.0005 0.0012 -0.0077 0.1581 -0.0439 0.0163 0.8923 -0.8847 0.0504 24 FE 3d2+ -0.0006 0.0000 0.0003 -0.0063 0.0951 -0.0633 0.0065 0.2279 -0.2536 0.0180 25 FE 3d2+ 0.0002 -0.0008 0.0021 -0.0017 0.0441 0.0497 0.0105 -0.0274 0.0148 0.0006 26 FE 4f0 0.0002 0.0004 0.0002 0.0013 -0.0008 0.0008 0.0036 0.0001 0.0000 -0.0010 27 FE 4f1+ 0.0000 0.0004 -0.0009 -0.0005 -0.0010 0.0000 0.0003 0.0002 -0.0002 0.0000 28 FE 4f2+ 0.0000 0.0001 0.0005 0.0008 -0.0023 -0.0017 -0.0010 0.0009 -0.0003 0.0001 29 FE 4f3+ 0.0001 -0.0002 -0.0005 0.0012 -0.0003 -0.0003 0.0033 -0.0001 -0.0001 -0.0006 30 O1 2pz -0.0003 -0.0006 -0.0044 0.1521 0.4157 0.0743 0.3381 -0.1247 0.0075 -0.0403 31 O1 2pz 0.0004 -0.0004 -0.0044 0.1253 0.3315 0.0975 0.2779 -0.1190 0.0083 -0.0342 32 O1 2pz -0.0015 0.0026 0.0002 -0.1866 0.0502 -0.2102 0.3450 -0.0816 -0.0231 -0.0301 33 O23 2pz -0.0017 -0.0055 0.0020 0.3593 -0.5004 -0.1546 0.4717 0.1111 -0.0304 -0.1076 34 O23 2pz -0.0001 -0.0048 0.0020 0.2929 -0.4007 -0.1633 0.3826 0.1068 -0.0281 -0.0939 35 O23 2pz -0.0033 0.0044 0.0026 -0.3533 -0.2124 0.1217 0.6976 0.0717 0.0053 -0.0896 36 N1 1s -0.0022 0.0030 -0.0004 0.1184 -0.0122 0.1168 -0.0919 0.0236 0.0051 0.0049 37 N1 2px 0.0001 -0.0020 0.0001 -0.2888 0.0371 -0.2793 0.2298 -0.0671 -0.0228 -0.0068 38 N1 2px 0.0008 -0.0017 0.0014 -0.2819 0.0507 -0.5320 0.2299 -0.1624 -0.0325 -0.0059 39 N1 2py 0.0001 -0.0035 0.0005 -0.4993 0.0437 -0.5083 0.3927 -0.1154 -0.0160 -0.0154 40 N1 2py 0.0013 -0.0027 0.0016 -0.4811 0.0541 -0.4674 0.4343 -0.1475 -0.0298 -0.0264 41 N1 2pz 0.0000 -0.0027 0.0005 -0.4058 0.0400 -0.4149 0.3039 -0.0944 -0.0249 -0.0235 42 N1 2pz 0.0021 -0.0054 -0.0001 -0.4398 0.0613 -0.4971 0.3886 -0.1603 -0.0328 -0.0078 43 N2 1s -0.0010 0.0006 0.0019 0.0551 0.0393 -0.1056 -0.0548 -0.0226 -0.0034 0.0066 44 N2 2px 0.0004 0.0009 0.0026 0.2685 0.1904 -0.5243 -0.2724 -0.1294 -0.0180 0.0315 45 N2 2px -0.0001 -0.0001 0.0034 0.2562 0.2135 -0.6097 -0.2983 -0.2031 -0.0308 0.0493 46 N2 2pz -0.0003 -0.0005 -0.0018 -0.1888 -0.1312 0.3777 0.1850 0.0898 0.0171 -0.0291 47 N2 2pz 0.0006 -0.0017 -0.0029 -0.2025 -0.1719 0.4488 0.2306 0.1572 0.0267 -0.0324 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1796 -0.1376 -0.1045 -0.0351 -0.0268 -0.0018 -0.0003 0.0685 0.0839 0.1357 1 FE 1s -0.0149 -0.0001 -0.0098 0.0003 -0.0060 0.0293 0.0113 0.1698 -0.0009 0.0028 2 FE 1s -0.0298 -0.0001 -0.0171 -0.0006 0.0016 0.0653 0.0245 0.3246 -0.0018 0.0052 3 FE 1s -0.0485 -0.0003 -0.0438 0.0061 -0.0727 0.0776 0.0318 0.6376 -0.0032 0.0113 4 FE 1s 0.4282 0.0054 0.5246 -0.0828 0.9683 0.5991 0.1763 -4.5441 0.0286 -0.0754 5 FE 1s -6.6778 0.0382 -7.7421 -0.6476 5.7438 -12.4664 -4.6696 1.4680 -0.3508 0.0426 6 FE 1s 0.9026 -0.0142 -8.2255 -0.3759 3.3332 -4.2458 -1.5844 0.3120 -0.0295 -0.0066 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0008 0.0027 0.0001 -0.0140 -0.0221 8 FE 2px -0.0003 -0.0182 -0.0001 -0.0067 -0.0002 -0.0062 0.0197 0.0010 -0.1025 -0.1618 9 FE 2px -0.0001 -0.0128 0.0001 -0.0320 -0.0035 0.0101 -0.0271 -0.0002 -0.0988 -0.1016 10 FE 2px 0.0039 0.1922 -0.0009 0.6148 0.0626 -0.2256 0.5870 -0.0013 2.3797 1.6620 11 FE 2px 0.0180 4.1325 -0.0137 2.3837 0.2525 -0.6907 1.8800 0.0385 0.8826 -2.5179 12 FE 2pz -0.0050 0.0000 -0.0031 0.0000 -0.0004 0.0097 0.0036 0.0122 -0.0003 -0.0001 13 FE 2pz -0.0362 -0.0001 -0.0223 0.0003 -0.0028 0.0714 0.0265 0.0895 -0.0020 -0.0004 14 FE 2pz 0.0228 -0.0002 0.0173 0.0010 -0.0111 -0.0766 -0.0283 0.0339 -0.0021 -0.0002 15 FE 2pz -0.3377 0.0041 -0.2487 0.0052 0.0073 1.3179 0.4975 -1.4639 0.0672 0.0187 16 FE 2pz 3.3011 -0.0102 5.0738 0.3587 -3.1625 7.4831 2.7753 -0.5070 0.1040 0.0018 17 FE 3d0 -0.0346 -0.0001 -0.0387 0.0080 -0.0784 0.0607 0.0238 -0.0186 -0.0005 -0.0006 18 FE 3d0 0.0026 0.0001 -0.0073 0.0034 -0.0444 -0.0158 -0.0046 -0.0287 -0.0014 -0.0004 19 FE 3d0 0.5697 -0.0062 0.4857 0.0298 -0.3612 -2.1375 -0.7945 0.9220 -0.0214 -0.0219 20 FE 3d1+ -0.0005 -0.0502 -0.0004 0.0521 0.0049 -0.0015 0.0058 0.0038 -0.0077 -0.0860 21 FE 3d1+ 0.0006 -0.0025 0.0004 0.0431 0.0055 -0.0011 -0.0008 -0.0085 -0.0004 0.0510 22 FE 3d1+ -0.0015 -0.6846 0.0027 -0.5206 -0.0600 0.0661 -0.1924 -0.0042 0.0657 0.0687 23 FE 3d2+ 0.0001 0.0079 -0.0003 0.0885 0.0086 0.0057 -0.0172 -0.0021 -0.0019 0.0611 24 FE 3d2+ -0.0002 -0.0202 0.0000 0.0308 0.0032 0.0031 -0.0089 0.0058 -0.0025 0.0071 25 FE 3d2+ 0.0008 0.4678 -0.0032 0.2264 0.0241 -0.1214 0.3416 0.0104 0.3037 -1.0728 26 FE 4f0 0.0001 0.0000 0.0008 0.0007 0.0029 -0.0008 0.0001 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0014 0.0025 -0.0005 -0.0003 -0.0009 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0010 0.0008 -0.0019 -0.0004 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0008 0.0022 0.0002 -0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0285 -0.0580 -0.0011 0.0375 0.0814 0.0259 0.1027 0.0734 0.0536 -0.1176 31 O1 2pz -0.0429 -0.0726 -0.0074 0.0360 0.1288 0.0776 0.1580 0.0698 0.1438 -0.2810 32 O1 2pz 0.4373 -0.5620 0.3848 -0.6581 -0.8312 -0.5616 -1.2723 0.8418 -2.4485 1.1096 33 O23 2pz -0.0571 0.0593 -0.0024 -0.0607 0.1482 0.1449 -0.0452 0.1464 -0.0535 0.1237 34 O23 2pz -0.0861 0.0742 -0.0154 -0.0721 0.2414 0.2848 -0.0331 0.1361 -0.1422 0.2870 35 O23 2pz 0.8899 0.5407 0.7601 0.8780 -1.4538 -2.1998 0.3154 1.7524 2.4856 -1.1237 36 N1 1s -0.0505 -0.0116 -0.0336 0.0032 0.0271 0.1018 0.0503 0.0989 -0.0199 -0.0916 37 N1 2px 0.0058 0.1131 0.0085 -0.3550 -0.1327 0.0246 -0.3022 -0.1381 0.3147 -0.0765 38 N1 2px 0.0014 0.0251 0.0080 -1.0443 -0.4494 0.0686 -0.9459 -0.6483 1.5230 -0.0369 39 N1 2py 0.0093 -0.0934 0.0136 0.2621 -0.1313 -0.0957 -0.1428 -0.2439 -0.1046 0.0316 40 N1 2py 0.0017 -0.2834 0.0087 0.8541 -0.4737 -0.3298 -0.3903 -1.1428 -0.1889 0.5923 41 N1 2pz 0.1233 -0.0125 0.1851 -0.1950 0.3053 -0.3546 0.0730 -0.0788 -0.0732 0.0953 42 N1 2pz 0.0140 -0.0919 0.1786 -0.5239 0.8792 -0.9236 0.3412 -0.5823 -0.1698 1.0863 43 N2 1s -0.0250 0.0117 -0.0167 -0.0071 0.0122 0.0564 0.0078 0.0482 0.0209 0.0932 44 N2 2px -0.0064 -0.0238 -0.0093 0.0221 0.0880 0.1549 -0.1936 0.1411 0.0671 -0.0042 45 N2 2px -0.0036 -0.2333 -0.0093 0.1210 0.3199 0.4685 -0.5532 0.6516 0.5855 0.5172 46 N2 2pz 0.0607 0.0125 0.0901 0.1477 0.1705 -0.0776 -0.2379 -0.0359 0.0768 -0.0998 47 N2 2pz 0.0037 0.0936 0.0816 0.3901 0.4827 -0.1336 -0.7338 -0.2669 0.1996 -1.0955 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1688 0.2082 0.2640 0.3356 0.3416 0.7403 0.7861 0.9690 1.1977 1.2165 1 FE 1s -0.0454 0.0455 0.0016 0.1490 -0.0282 0.0003 0.0106 -0.0020 -0.0139 0.1218 2 FE 1s -0.1046 0.0543 0.0028 0.2905 -0.0554 -0.0021 -0.0772 -0.0039 -0.0414 0.3293 3 FE 1s -0.0980 0.3228 0.0084 0.5922 -0.1104 0.0158 0.4894 -0.0082 -0.0118 0.2200 4 FE 1s -0.6082 -3.8988 -0.0714 -3.5644 0.6615 -0.1393 -3.6878 0.0483 0.1996 -2.2182 5 FE 1s -27.1461 29.5983 0.1125 -5.8558 1.2410 0.4312 9.9542 0.0689 0.6774 -5.0610 6 FE 1s -2.2214 1.3964 -0.0058 -1.0204 0.1995 -0.0094 -0.2599 0.0000 -0.0342 0.3689 7 FE 2px -0.0001 0.0002 -0.0092 -0.0062 -0.0326 -0.0261 0.0010 0.0058 -0.0049 -0.0005 8 FE 2px -0.0004 0.0015 -0.0674 -0.0455 -0.2405 -0.1963 0.0074 0.0443 -0.0371 -0.0038 9 FE 2px 0.0015 0.0006 -0.0820 -0.0374 -0.2176 0.1100 -0.0019 -0.0068 0.0820 0.0085 10 FE 2px -0.0176 -0.0196 1.6264 0.8033 4.4619 -0.8197 0.0206 -0.4768 -0.4910 -0.0449 11 FE 2px -0.0147 -0.0083 0.8737 0.3437 1.8143 1.2121 -0.0556 0.0827 0.3781 0.0458 12 FE 2pz -0.0113 0.0122 -0.0003 -0.0242 0.0042 -0.0018 -0.0401 0.0003 0.0007 -0.0060 13 FE 2pz -0.0827 0.0896 -0.0020 -0.1780 0.0313 -0.0139 -0.3018 0.0023 0.0054 -0.0456 14 FE 2pz -0.1573 0.0339 -0.0023 -0.2852 0.0561 0.0056 0.0897 0.0021 0.0187 -0.1698 15 FE 2pz 4.8136 0.7305 0.0850 6.7564 -1.2779 0.0682 1.9252 -0.0658 -0.4025 3.7538 16 FE 2pz 7.3711 -6.7014 -0.0150 2.0138 -0.4131 -0.0237 -0.5488 -0.0154 -0.0919 0.5725 17 FE 3d0 0.0202 0.1116 -0.0015 -0.1920 0.0364 -0.0035 -0.1390 -0.0092 -0.0816 0.6872 18 FE 3d0 -0.0151 0.1529 0.0029 -0.0431 0.0083 0.0076 0.2831 0.0295 0.2288 -1.9497 19 FE 3d0 -2.4983 -8.2200 -0.0972 -2.1095 0.3785 -0.1639 -3.9627 -0.0048 -0.0813 0.3857 20 FE 3d1+ -0.0002 0.0022 -0.1195 0.0061 0.0057 0.2424 -0.0116 -0.3508 -0.7282 -0.0850 21 FE 3d1+ 0.0016 -0.0027 -0.0729 0.0092 0.0927 -0.8151 0.0382 0.7862 1.6762 0.1919 22 FE 3d1+ -0.0173 -0.0118 3.0978 -0.8855 -4.5775 1.6180 -0.0671 -1.3142 -0.5714 -0.0863 23 FE 3d2+ 0.0010 0.0007 -0.1409 0.0015 0.0164 -0.1417 0.0047 -0.7433 0.3231 0.0259 24 FE 3d2+ -0.0006 0.0020 -0.1752 0.0092 -0.0040 0.4848 -0.0176 1.6357 -0.7199 -0.0564 25 FE 3d2+ -0.0175 -0.0371 4.9984 0.0164 0.3623 0.0678 -0.0121 -2.0197 -0.1032 -0.0287 26 FE 4f0 -0.0036 -0.0040 0.0000 -0.0035 0.0000 0.0001 -0.0037 0.0002 0.0028 -0.0176 27 FE 4f1+ 0.0007 -0.0002 0.0014 -0.0012 -0.0063 0.0011 -0.0004 0.0020 0.0095 0.0013 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0015 0.0062 -0.0019 0.0003 -0.0005 -0.0050 -0.0005 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 -0.0007 -0.0003 0.0003 0.0003 -0.0008 0.0098 30 O1 2pz -0.0833 -0.0023 -0.0787 0.1158 -0.1829 -0.0628 0.0128 -0.0819 0.2111 -0.1029 31 O1 2pz -0.2027 -0.0286 -0.2125 0.2531 -0.5738 -0.0472 0.1900 0.0293 0.2085 0.3319 32 O1 2pz 1.9733 -4.2154 -2.2241 -0.3400 -0.2787 -0.6410 -2.2089 0.7493 -0.0427 0.5097 33 O23 2pz -0.1654 -0.0083 0.0837 0.3207 0.1026 0.0625 0.0171 0.0849 -0.1682 -0.2848 34 O23 2pz -0.3968 -0.0660 0.2187 0.7825 0.3752 0.0674 0.3673 -0.0448 -0.3038 0.6179 35 O23 2pz 3.8521 -8.4613 2.1283 -0.5643 0.4045 0.3503 -4.5037 -0.7615 -0.1645 0.9595 36 N1 1s 0.0382 -0.0393 0.0039 -0.0174 0.0829 -0.1330 -0.1495 0.0010 -0.0234 -0.0181 37 N1 2px -0.0165 -0.1295 -0.1317 -0.1099 0.1315 0.0590 0.5682 0.1641 0.1441 0.3043 38 N1 2px 0.0085 -1.2863 -2.2768 0.6137 0.2672 -1.1458 -1.0329 0.4262 0.1222 0.1707 39 N1 2py -0.0262 -0.2300 0.1369 -0.2242 0.0544 0.7570 0.9529 -0.2753 0.2637 0.4892 40 N1 2py 0.0130 -2.2854 2.3837 0.8110 -0.5599 -0.8129 -1.8437 -0.5948 -0.2343 0.2708 41 N1 2pz 0.2405 0.0128 -0.0945 -0.1400 0.1315 0.5223 0.5367 0.1386 0.3736 -0.6424 42 N1 2pz 2.3473 1.9938 -0.9477 0.6310 0.7386 -1.0681 -0.8660 0.1531 -0.1326 0.4768 43 N2 1s 0.0190 -0.0196 -0.0048 -0.0310 -0.0752 0.1226 -0.0830 0.0001 0.0268 -0.0049 44 N2 2px 0.0163 0.1310 0.0593 0.1412 0.0363 0.6075 -0.5967 -0.1477 0.3858 -0.2245 45 N2 2px -0.0143 1.3033 0.9446 -0.5731 -0.0432 -1.1351 1.1311 -0.2948 -0.0646 -0.1869 46 N2 2pz 0.1189 0.0068 0.0930 -0.0999 -0.0851 -0.4837 0.3024 -0.1364 -0.2812 -0.3654 47 N2 2pz 1.1680 0.9937 0.9900 0.0796 -0.8722 1.0044 -0.5000 -0.1470 0.0736 0.2399 Orbital 31 32 33 Energy 1.2805 1.2929 1.2991 1 FE 1s -0.0093 -0.0676 -0.0128 2 FE 1s -0.0214 -0.1564 -0.0291 3 FE 1s -0.0345 -0.2527 -0.0506 4 FE 1s 0.1510 1.1293 0.2153 5 FE 1s 0.4427 3.1919 0.5561 6 FE 1s 0.1167 0.8139 0.1696 7 FE 2px -0.0027 0.0012 -0.0037 8 FE 2px -0.0212 0.0090 -0.0288 9 FE 2px 0.0309 -0.0150 0.0547 10 FE 2px -0.0351 0.0279 -0.2045 11 FE 2px -0.5895 0.1635 -0.3929 12 FE 2pz -0.0001 -0.0009 -0.0006 13 FE 2pz -0.0011 -0.0073 -0.0043 14 FE 2pz 0.0197 0.1429 0.0294 15 FE 2pz -0.2557 -1.8919 -0.3526 16 FE 2pz -0.2341 -1.6554 -0.3251 17 FE 3d0 -0.0515 -0.3813 -0.0685 18 FE 3d0 0.1467 1.0820 0.1947 19 FE 3d0 -0.2173 -1.5400 -0.3062 20 FE 3d1+ -0.1369 0.0266 0.0011 21 FE 3d1+ 0.4252 -0.0933 0.0949 22 FE 3d1+ -1.6605 0.1617 0.4575 23 FE 3d2+ -0.1379 0.0063 0.0707 24 FE 3d2+ 0.2966 0.0088 -0.2690 25 FE 3d2+ -1.9306 0.2034 0.3362 26 FE 4f0 0.0006 0.0086 0.0009 27 FE 4f1+ 0.0019 0.0007 -0.0029 28 FE 4f2+ 0.0008 -0.0006 -0.0010 29 FE 4f3+ 0.0002 -0.0061 -0.0009 30 O1 2pz -0.0606 0.2043 -0.0913 31 O1 2pz 0.1240 -0.5094 0.2126 32 O1 2pz 0.6202 -0.0359 -0.5840 33 O23 2pz 0.1322 0.3173 0.2053 34 O23 2pz -0.3032 -0.7897 -0.4882 35 O23 2pz -0.6440 -0.1489 0.5853 36 N1 1s 0.0181 0.0256 0.0204 37 N1 2px -1.0962 0.7140 -1.1852 38 N1 2px 1.6458 -0.9215 1.1083 39 N1 2py 1.1040 0.3596 0.1382 40 N1 2py -1.4435 -0.5890 -0.0209 41 N1 2pz -0.7617 -1.2326 0.4225 42 N1 2pz 1.1233 1.8378 -0.1934 43 N2 1s -0.0116 0.0203 -0.0115 44 N2 2px 0.2818 -0.2173 -0.6666 45 N2 2px -0.2451 0.3268 0.7974 46 N2 2pz 0.5106 -0.5298 -0.7953 47 N2 2pz -0.7305 0.9262 0.7715 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1146 -0.7896 -0.7770 -1.0405 -0.9999 -0.1379 -0.0345 -0.0020 0.0109 0.0829 1 FE 2py 0.1581 0.0194 -0.0041 0.0000 -0.0025 -0.0026 -0.0011 -0.0028 0.0000 0.0142 2 FE 2py 1.0485 0.1391 -0.0296 0.0001 -0.0184 -0.0186 -0.0078 -0.0204 -0.0001 0.1040 3 FE 2py 0.5514 0.0606 -0.0464 0.0050 0.0089 -0.0128 -0.0320 0.0299 -0.0028 0.0981 4 FE 2py 0.0001 -0.1892 -0.1044 0.0111 0.0892 0.1943 0.6219 -0.6481 0.0617 -2.3815 5 FE 2py -0.0015 -0.1795 0.4000 -0.0240 -0.0979 4.1348 2.3469 -2.0585 0.1310 -0.8495 6 FE 3d2- 0.0011 0.0739 0.0991 -0.8492 0.9442 -0.0080 -0.0853 -0.0153 -0.0010 -0.0030 7 FE 3d2- 0.0002 0.0294 0.0987 -0.2337 0.2330 0.0197 -0.0298 -0.0080 -0.0008 -0.0028 8 FE 3d2- 0.0024 0.0673 -0.0125 0.0158 -0.0271 -0.4694 -0.2226 0.3567 -0.0136 0.3111 9 FE 3d1- 0.0014 0.0540 0.1233 0.9383 0.8646 -0.0476 0.0501 -0.0070 0.0014 0.0082 10 FE 3d1- 0.0018 0.0109 0.1317 0.2571 0.2142 -0.0020 0.0425 -0.0012 0.0012 0.0016 11 FE 3d1- 0.0030 -0.0969 0.4271 -0.0589 -0.1896 -0.6849 -0.5173 0.2224 -0.0249 -0.0812 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0010 -0.0006 -0.0033 -0.0021 13 FE 4f2- 0.0005 -0.0029 -0.0004 -0.0003 0.0010 -0.0009 0.0024 -0.0015 0.0005 -0.0002 14 FE 4f1- -0.0006 0.0008 0.0005 0.0002 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0068 0.7327 0.3338 0.0093 -0.1795 0.1020 -0.0773 0.1576 -0.0099 0.0898 16 O23 2pz -0.0067 0.6269 0.2151 0.0099 -0.1750 0.1277 -0.0819 0.2180 -0.0138 0.2420 17 O23 2pz -0.0017 -0.0445 0.3645 -0.0378 -0.1204 0.9550 1.2723 -1.8014 0.1338 -4.2459 18 N1 1s 0.0026 -0.0727 0.1839 -0.0083 -0.0345 -0.0205 0.0100 -0.0211 0.0009 0.0367 19 N1 2px -0.0019 0.1911 -0.4568 0.0169 0.1002 -0.0929 0.2573 0.0775 -0.4471 0.1014 20 N1 2px -0.0027 0.1516 -0.4314 0.0287 0.1287 -0.2816 0.8330 0.1757 -1.4960 0.1808 21 N1 2py -0.0031 0.3127 -0.7864 0.0417 0.1732 0.0063 -0.0741 0.4239 0.2394 -0.1957 22 N1 2py -0.0050 0.4047 -0.9696 0.0681 0.2929 -0.3007 -0.1320 1.2459 0.8185 -1.2952 23 N1 2pz -0.0027 0.2691 -0.6494 0.0398 0.1394 -0.0219 -0.2947 -0.3304 0.0089 0.1290 24 N1 2pz -0.0037 0.2968 -0.7922 0.0609 0.2450 -0.1600 -0.7870 -1.0937 0.0367 0.3236 25 N2 2py 0.0001 -0.0091 0.0022 0.0062 -0.0002 0.0810 -0.2443 0.1094 -0.2652 -0.1916 26 N2 2py -0.0003 0.0714 -0.1116 0.0092 0.0350 0.0851 -0.7397 0.3533 -0.8858 -0.8279 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1339 0.2641 0.3393 0.7385 0.9712 1.1979 1.2525 1.2813 1.2981 1 FE 2py 0.0222 0.0094 0.0333 -0.0261 -0.0059 -0.0048 0.0002 -0.0022 0.0044 2 FE 2py 0.1631 0.0691 0.2457 -0.1968 -0.0449 -0.0365 0.0017 -0.0172 0.0338 3 FE 2py 0.1005 0.0828 0.2170 0.1125 0.0068 0.0808 -0.0028 0.0240 -0.0627 4 FE 2py -1.6648 -1.6544 -4.5059 -0.8392 0.4847 -0.4726 0.0032 -0.0227 0.2303 5 FE 2py 2.5160 -0.8982 -1.8463 1.2144 -0.0811 0.3814 0.0446 -0.5191 0.4990 6 FE 3d2- 0.0585 -0.1366 0.0164 0.1394 -0.7341 -0.3193 -0.0065 0.1454 0.0497 7 FE 3d2- 0.0077 -0.1740 0.0010 -0.4841 1.6372 0.7189 0.0115 -0.3333 -0.2274 8 FE 3d2- -1.0607 5.0038 0.3132 -0.0663 -2.0169 0.0952 -0.1008 1.9756 -0.0052 9 FE 3d1- 0.0827 0.1155 -0.0080 0.2381 0.3451 -0.7251 0.0082 -0.1403 0.0265 10 FE 3d1- -0.0509 0.0711 -0.0924 -0.8130 -0.7853 1.6869 -0.0273 0.4222 -0.1810 11 FE 3d1- -0.0685 -3.0564 4.6844 1.6306 1.3044 -0.5846 0.0859 -1.7160 -0.1741 12 FE 4f3- 0.0016 -0.0024 0.0004 0.0010 0.0008 -0.0002 0.0050 -0.0011 -0.0009 13 FE 4f2- 0.0022 0.0017 0.0068 0.0018 -0.0003 0.0051 -0.0002 -0.0012 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0023 0.0090 0.0000 0.0023 0.0018 15 O23 2pz -0.2098 -0.1421 -0.2764 0.1084 -0.1467 -0.3527 -0.0120 0.1149 -0.2570 16 O23 2pz -0.4912 -0.3761 -0.8842 0.0882 0.0659 -0.3986 0.0277 -0.2503 0.6056 17 O23 2pz 1.9337 -3.7995 -0.5307 0.9415 1.2983 -0.0537 0.0368 -1.2368 -0.8331 18 N1 1s 0.1602 -0.0095 -0.1368 -0.2188 -0.0007 -0.0447 -0.0022 0.0192 -0.0291 19 N1 2px -0.0381 -0.1407 -0.0105 0.7132 0.2740 0.3070 -1.4569 0.9503 -0.1673 20 N1 2px -0.6143 -2.3865 0.4196 -0.7331 0.5868 -0.1797 1.0687 -1.3029 0.0766 21 N1 2py 0.0332 -0.0338 -0.1207 0.8566 0.1490 0.5381 0.8379 0.2865 1.1890 22 N1 2py -0.6646 -0.4854 0.0865 -1.9482 0.2497 -0.0693 -0.6218 -0.0824 -1.3658 23 N1 2pz -0.1717 0.1594 -0.1809 0.8617 -0.2408 0.5464 0.0274 -1.1965 -0.9896 24 N1 2pz -1.8893 1.6791 -1.4653 -1.7851 -0.2501 -0.1571 -0.0597 1.6314 0.7510 25 N2 2py 0.0491 0.1058 -0.0516 -0.1873 -0.1607 0.0038 -0.7435 -0.8016 0.8210 26 N2 2py 0.1998 1.8287 -0.3217 -0.3414 -0.3857 0.1206 0.4904 1.1727 -0.8061 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 22u uu uu0 uu -0.386421 0.149321 2 22u uu u0u uu 0.156479 0.024486 7 u22 uu uu0 uu 0.175245 0.030711 8 u22 uu u0u uu 0.282940 0.080055 9 u22 uu 0uu uu 0.069597 0.004844 15 u2u 2u uuu u0 0.147691 0.021813 16 u2u 2u uuu 0u 0.290919 0.084634 21 u2u u2 uuu u0 0.293758 0.086294 22 u2u u2 uuu 0u -0.131486 0.017289 32 u20 uu u2u uu 0.291372 0.084898 33 u20 uu uu2 uu -0.129577 0.016790 37 udu uu 2uu uu 0.250735 0.062868 41 02u uu u2u uu -0.144535 0.020890 42 02u uu uu2 uu -0.251420 0.063212 43 uud uu 2uu uu 0.107535 0.011564 52 uuu du 2uu uu -0.068736 0.004725 55 uuu ud 2uu uu 0.053071 0.002817 63 u2u u0 uuu 2u -0.148290 0.021990 64 u2u u0 uuu u2 -0.294490 0.086724 69 u2u 0u uuu 2u -0.301023 0.090615 70 u2u 0u uuu u2 0.135906 0.018470 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 6746.9012636.42 Integral section 0.00 0.00 Orbital transfm. 0.08 0.08 3-part. density 2.22 2.47 Integral section 0.18 0.38 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 252 248 251 248 Cond nr: .24E+10 .16E+09 .76E+09 .16E+09 CPU sec: 116.6 106.4 115.7 109.6 448.2 Case VJTIP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .30E+06 .44E+04 .11E+06 .45E+04 CPU sec: 0.0 0.0 0.0 0.0 0.1 Case VJTIM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 32. 15. .36E+03 15. CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 252 248 252 248 Cond nr: .84E+07 .22E+07 .85E+07 .24E+07 CPU sec: 115.7 97.1 105.7 95.7 414.2 Case AIVX Size: 52 48 52 48 Reduced: 52 48 52 48 Cond nr: .43E+06 .10E+05 .22E+05 .12E+05 CPU sec: 0.4 0.3 0.4 0.3 1.3 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 4.8 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 4.8 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 18 12 13 12 Cond nr: .12E+06 .18E+04 .13E+05 .18E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.7 1.5 1.8 1.6 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.8 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.8 1.0 1.1 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 232.7 203.9 221.8 205.5 863.9 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 3238276 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.013361-0.049471-0.068439-0.220435-0.122800-0.102030-0.178799-0.584542-1.313157 0.011831 2 0.013309-0.049667-0.069024-0.220209-0.123000-0.102340-0.178988-0.584850-1.314769 0.002513 3 0.013294-0.049644-0.069058-0.220256-0.122974-0.102362-0.178994-0.584818-1.314812 0.000701 4 0.013299-0.049629-0.069041-0.220273-0.122967-0.102364-0.178984-0.584802-1.314762 0.000119 5 0.013298-0.049633-0.069046-0.220270-0.122968-0.102364-0.178986-0.584806-1.314776 0.000149 6 0.013298-0.049630-0.069043-0.220274-0.122967-0.102364-0.178984-0.584802-1.314767 0.000013 7 0.013299-0.049630-0.069043-0.220274-0.122967-0.102364-0.178984-0.584802-1.314766 0.000005 8 0.013298-0.049630-0.069043-0.220274-0.122967-0.102364-0.178984-0.584802-1.314766 0.000005 9 0.013299-0.049630-0.069043-0.220274-0.122967-0.102364-0.178984-0.584802-1.314766 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00166147 0.00410130 0.00379722 0.00373854 0.01329852 VJTIP -0.00015547 -0.00003927 -0.00007672 -0.00003529 -0.00030674 VJTIM -0.00734442 -0.01765649 -0.00695118 -0.01737103 -0.04932311 ATVX -0.03456895 -0.00988141 -0.01505396 -0.00953880 -0.06904313 AIVX -0.04939391 -0.03916376 -0.09286989 -0.03884653 -0.22027409 VJAIP -0.01370494 -0.01637109 -0.02327482 -0.01505743 -0.06840829 VJAIM -0.01071066 -0.01347009 -0.01812882 -0.01224915 -0.05455872 BVATP -0.00645291 -0.00222504 -0.00623357 -0.00221214 -0.01712366 BVATM -0.01693996 -0.02573170 -0.01684111 -0.02572744 -0.08524022 BJATP -0.03145417 -0.01497926 -0.02325565 -0.01461958 -0.08430866 BJATM -0.03497669 -0.01658356 -0.02681116 -0.01630441 -0.09467583 BJAIP -0.16325531 -0.09371454 -0.09025475 -0.04962848 -0.39685308 BJAIM -0.03397393 -0.04766404 -0.05434632 -0.05196500 -0.18794930 Summed: -0.40126988 -0.29337897 -0.37030072 -0.24981674 -1.31476630 Reference energy: -303.4855322898 E2 (Non-variational): -1.3147663022 Shift correction: -0.0217193804 E2 (Variational): -1.3364856826 Total energy: -304.8220179724 Residual norm: 0.0000000585 Reference weight: 0.72092 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1714069959 One Inactive Excited: -0.3859600620 Two Inactive Excited: -0.7573992443 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 -0.12017187 -0.00002217 -0.00001532 0.00000000 VJTU 1 Mu1.0002 In1.004 -0.11127045 -0.00000119 -0.00000047 0.00000000 VJTU 1 Mu1.0003 In1.004 -0.09061311 -0.00000589 -0.00000400 0.00000000 VJTU 1 Mu1.0004 In1.004 -0.07538121 0.00000365 0.00000174 0.00000000 VJTU 1 Mu1.0005 In1.004 -0.07011853 0.00000325 0.00000153 0.00000000 VJTU 1 Mu1.0006 In1.004 -0.06173566 0.00000351 0.00000122 0.00000000 VJTU 1 Mu1.0007 In1.004 -0.05989196 0.00000152 -0.00000057 0.00000000 VJTU 1 Mu1.0008 In1.004 -0.04917282 -0.00004765 -0.00001468 0.00000000 VJTU 1 Mu1.0009 In1.004 -0.04568108 0.00007898 0.00002286 0.00000000 VJTU 1 Mu1.0010 In1.004 -0.04323655 0.00003123 0.00000844 0.00000000 VJTU 1 Mu1.0011 In1.004 -0.03534734 -0.00000166 -0.00000039 0.00000000 VJTU 1 Mu1.0012 In1.004 -0.01076808 -0.00002331 -0.00000167 0.00000000 VJTU 1 Mu1.0013 In1.004 -0.00263211 0.00003272 0.00000057 0.00000000 VJTU 1 Mu1.0014 In1.004 0.00480848 -0.00000351 0.00000014 0.00000000 VJTU 1 Mu1.0015 In1.004 0.00609514 -0.00003763 0.00000155 0.00000000 VJTU 1 Mu1.0016 In1.004 0.01726680 -0.00000515 0.00000083 0.00000000 VJTU 1 Mu1.0017 In1.004 0.06607095 -0.00000159 0.00000079 0.00000000 VJTU 1 Mu1.0018 In1.004 0.16123967 -0.00000334 0.00000102 0.00000000 VJTU 1 Mu1.0019 In1.004 0.17060666 -0.00000173 0.00000051 0.00000000 VJTU 1 Mu1.0020 In1.004 0.17564001 0.00000283 -0.00000092 0.00000000 VJTU 1 Mu1.0021 In1.004 0.18202610 0.00004123 -0.00004395 0.00000000 VJTU 1 Mu1.0022 In1.004 0.18365153 0.00000583 -0.00000628 0.00000000 VJTU 1 Mu1.0023 In1.004 0.18525817 -0.00003606 0.00003317 0.00000000 VJTU 1 Mu1.0024 In1.004 0.18799555 0.00005440 -0.00005675 0.00000000 VJTU 1 Mu1.0025 In1.004 0.18947682 -0.00001767 0.00001746 0.00000000 VJTU 1 Mu1.0026 In1.004 0.19136289 0.00002424 -0.00002525 0.00000000 VJTU 1 Mu1.0027 In1.004 0.19424540 -0.00001369 0.00001445 0.00000000 VJTU 1 Mu1.0028 In1.004 0.19767672 -0.00002340 0.00001043 0.00000000 VJTU 1 Mu1.0029 In1.004 0.19770228 -0.00001732 0.00003890 0.00000000 VJTU 1 Mu1.0030 In1.004 0.19776232 0.00012298 -0.00014195 -0.00000002 VJTU 1 Mu1.0031 In1.004 0.19798162 0.00011384 -0.00011743 -0.00000001 VJTU 1 Mu1.0032 In1.004 0.19895061 -0.00008667 0.00009595 -0.00000001 VJTU 1 Mu1.0033 In1.004 0.19998221 0.00004639 -0.00004489 0.00000000 VJTU 1 Mu1.0034 In1.004 0.20103828 -0.00001871 0.00002287 0.00000000 VJTU 1 Mu1.0035 In1.004 0.20187757 0.00002024 -0.00002250 0.00000000 VJTU 1 Mu1.0036 In1.004 0.20386903 0.00004114 -0.00004401 0.00000000 VJTU 1 Mu1.0037 In1.004 0.20538532 0.00006317 -0.00007072 0.00000000 VJTU 1 Mu1.0038 In1.004 0.20626247 -0.00005433 0.00006006 0.00000000 VJTU 1 Mu1.0039 In1.004 0.20685445 0.00001121 -0.00001337 0.00000000 VJTU 1 Mu1.0040 In1.004 0.21076944 -0.00028494 0.00030330 -0.00000009 VJTU 1 Mu1.0041 In1.004 0.21139453 -0.00009635 0.00010209 -0.00000001 VJTU 1 Mu1.0042 In1.004 0.21598260 -0.00007942 0.00009439 -0.00000001 VJTU 1 Mu1.0043 In1.004 0.21781311 -0.00004323 0.00005049 0.00000000 VJTU 1 Mu1.0044 In1.004 0.21996316 -0.00001598 0.00001895 0.00000000 VJTU 1 Mu1.0045 In1.004 0.22037440 -0.00006590 0.00007347 0.00000000 VJTU 1 Mu1.0046 In1.004 0.22300291 -0.00000369 0.00000289 0.00000000 VJTU 1 Mu1.0047 In1.004 0.22373622 0.00005534 -0.00005819 0.00000000 VJTU 1 Mu1.0048 In1.004 0.22395234 -0.00001112 0.00002039 0.00000000 VJTU 1 Mu1.0049 In1.004 0.22398697 -0.00002814 0.00004718 0.00000000 VJTU 1 Mu1.0050 In1.004 0.22491470 -0.00001409 0.00001833 0.00000000 VJTU 1 Mu1.0051 In1.004 0.22566735 -0.00002887 0.00003014 0.00000000 VJTU 1 Mu1.0052 In1.004 0.22627648 -0.00003761 0.00004136 0.00000000 VJTU 1 Mu1.0053 In1.004 0.22688604 0.00004211 -0.00005566 0.00000000 VJTU 1 Mu1.0054 In1.004 0.22714127 0.00000130 -0.00000027 0.00000000 VJTU 1 Mu1.0055 In1.004 0.22800005 -0.00001538 0.00001916 0.00000000 VJTU 1 Mu1.0056 In1.004 0.22897912 0.00005851 -0.00006890 0.00000000 VJTU 1 Mu1.0057 In1.004 0.23043374 0.00002865 -0.00003263 0.00000000 VJTU 1 Mu1.0058 In1.004 0.23230251 -0.00004110 0.00004754 0.00000000 VJTU 1 Mu1.0059 In1.004 0.23329127 -0.00004859 0.00005609 0.00000000 VJTU 1 Mu1.0060 In1.004 0.23377788 0.00000757 -0.00001222 0.00000000 VJTU 1 Mu1.0061 In1.004 0.23498969 -0.00004187 0.00004819 0.00000000 VJTU 1 Mu1.0062 In1.004 0.23560045 0.00001060 -0.00001189 0.00000000 VJTU 1 Mu1.0063 In1.004 0.23723692 0.00014782 -0.00016564 -0.00000002 VJTU 1 Mu1.0064 In1.004 0.23817639 -0.00005338 0.00005692 0.00000000 VJTU 1 Mu1.0065 In1.004 0.23961367 -0.00000123 -0.00000152 0.00000000 VJTU 1 Mu1.0066 In1.004 0.24063419 0.00007797 -0.00008716 -0.00000001 VJTU 1 Mu1.0067 In1.004 0.24175155 0.00005456 -0.00006348 0.00000000 VJTU 1 Mu1.0068 In1.004 0.24210910 0.00008260 -0.00009393 -0.00000001 VJTU 1 Mu1.0069 In1.004 0.24342105 -0.00006244 0.00007234 0.00000000 VJTU 1 Mu1.0070 In1.004 0.24389897 -0.00008080 0.00009399 -0.00000001 VJTU 1 Mu1.0071 In1.004 0.24472099 -0.00001949 0.00002270 0.00000000 VJTU 1 Mu1.0072 In1.004 0.24648093 -0.00005131 0.00005796 0.00000000 VJTU 1 Mu1.0073 In1.004 0.24706038 0.00002242 -0.00002421 0.00000000 VJTU 1 Mu1.0074 In1.004 0.24745339 -0.00002821 0.00003840 0.00000000 VJTU 1 Mu1.0075 In1.004 0.24921062 -0.00004861 0.00005295 0.00000000 VJTU 1 Mu1.0076 In1.004 0.25003851 -0.00004608 0.00005263 0.00000000 VJTU 1 Mu1.0077 In1.004 0.25232215 0.00005781 -0.00007190 0.00000000 VJTU 1 Mu1.0078 In1.004 0.25257524 -0.00008070 0.00009915 -0.00000001 VJTU 1 Mu1.0079 In1.004 0.25298262 0.00009276 -0.00014807 -0.00000001 VJTU 1 Mu1.0080 In1.004 0.25332663 0.00010111 -0.00011395 -0.00000001 VJTU 1 Mu1.0081 In1.004 0.25412127 -0.00007227 0.00008753 -0.00000001 VJTU 1 Mu1.0082 In1.004 0.25491928 0.00011029 -0.00012530 -0.00000001 VJTU 1 Mu1.0083 In1.004 0.25628315 -0.00009025 0.00010612 -0.00000001 VJTU 1 Mu1.0084 In1.004 0.25735638 0.00004102 -0.00004534 0.00000000 VJTU 1 Mu1.0085 In1.004 0.25854800 0.00003352 -0.00003872 0.00000000 VJTU 1 Mu1.0086 In1.004 0.25899000 0.00007948 -0.00009116 -0.00000001 VJTU 1 Mu1.0087 In1.004 0.26012583 -0.00016787 0.00019586 -0.00000003 VJTU 1 Mu1.0088 In1.004 0.26020565 0.00005039 -0.00006956 0.00000000 VJTU 1 Mu1.0089 In1.004 0.26025568 -0.00018535 0.00026132 -0.00000005 VJTU 1 Mu1.0090 In1.004 0.26026039 0.00027037 -0.00034240 -0.00000009 VJTU 1 Mu1.0091 In1.004 0.26044978 0.00010305 -0.00011793 -0.00000001 VJTU 1 Mu1.0092 In1.004 0.26094653 -0.00007025 0.00008080 -0.00000001 VJTU 1 Mu1.0093 In1.004 0.26141052 0.00010887 -0.00012843 -0.00000001 VJTU 1 Mu1.0094 In1.004 0.26288894 0.00002820 -0.00003361 0.00000000 VJTU 1 Mu1.0095 In1.004 0.26445471 -0.00003784 0.00004418 0.00000000 VJTU 1 Mu1.0096 In1.004 0.26484313 0.00005758 -0.00006619 0.00000000 VJTU 1 Mu1.0097 In1.004 0.26529410 -0.00013223 0.00015319 -0.00000002 VJTU 1 Mu1.0098 In1.004 0.26625533 -0.00011639 0.00013326 -0.00000002 VJTU 1 Mu1.0099 In1.004 0.26704307 0.00009837 -0.00011782 -0.00000001 VJTU 1 Mu1.0100 In1.004 0.26740995 -0.00012443 0.00013416 -0.00000002 VJTU 1 Mu1.0101 In1.004 0.26746270 -0.00015996 0.00019538 -0.00000003 VJTU 1 Mu1.0102 In1.004 0.26847940 -0.00020237 0.00024133 -0.00000005 VJTU 1 Mu1.0103 In1.004 0.27016054 -0.00007525 0.00009132 -0.00000001 VJTU 1 Mu1.0104 In1.004 0.27082073 0.00005176 -0.00005454 0.00000000 VJTU 1 Mu1.0105 In1.004 0.27110470 -0.00011998 0.00013797 -0.00000002 VJTU 1 Mu1.0106 In1.004 0.27213300 -0.00018244 0.00021030 -0.00000004 VJTU 1 Mu1.0107 In1.004 0.27259723 -0.00004289 0.00004991 0.00000000 VJTU 1 Mu1.0108 In1.004 0.27317627 0.00036369 -0.00042168 -0.00000015 VJTU 1 Mu1.0109 In1.004 0.27331478 -0.00100753 0.00122033 -0.00000123 VJTU 1 Mu1.0110 In1.004 0.27333165 -0.00005333 0.00013394 -0.00000001 VJTU 1 Mu1.0111 In1.004 0.27333413 0.00093006 -0.00105031 -0.00000098 VJTU 1 Mu1.0112 In1.004 0.27333738 0.00098463 -0.00128269 -0.00000126 VJTU 1 Mu1.0113 In1.004 0.27337286 -0.00048300 0.00057441 -0.00000028 VJTU 1 Mu1.0114 In1.004 0.27539186 -0.00000831 0.00001045 0.00000000 VJTU 1 Mu1.0115 In1.004 0.27608341 0.00020743 -0.00024969 -0.00000005 VJTU 1 Mu1.0116 In1.004 0.27699908 -0.00007857 0.00009422 -0.00000001 VJTU 1 Mu1.0117 In1.004 0.27885287 0.00013183 -0.00015788 -0.00000002 VJTU 1 Mu1.0118 In1.004 0.27895886 -0.00028401 0.00034059 -0.00000010 VJTU 1 Mu1.0119 In1.004 0.27993625 -0.00000048 -0.00000343 0.00000000 VJTU 1 Mu1.0120 In1.004 0.28146231 -0.00030852 0.00037307 -0.00000012 VJTU 1 Mu1.0121 In1.004 0.28283035 -0.00011293 0.00013525 -0.00000002 VJTU 1 Mu1.0122 In1.004 0.28371336 -0.00009388 0.00011461 -0.00000001 VJTU 1 Mu1.0123 In1.004 0.28589534 0.00015128 -0.00018577 -0.00000003 VJTU 1 Mu1.0124 In1.004 0.28622363 -0.00011818 0.00014899 -0.00000002 VJTU 1 Mu1.0125 In1.004 0.28653651 0.00012360 -0.00013082 -0.00000002 VJTU 1 Mu1.0126 In1.004 0.28654777 0.00001535 -0.00003053 0.00000000 VJTU 1 Mu1.0127 In1.004 0.28659177 0.00008555 -0.00009812 -0.00000001 VJTU 1 Mu1.0128 In1.004 0.28847567 0.00001934 -0.00002455 0.00000000 VJTU 1 Mu1.0129 In1.004 0.28878731 0.00016214 -0.00019356 -0.00000003 VJTU 1 Mu1.0130 In1.004 0.29010455 0.00008024 -0.00010545 -0.00000001 VJTU 1 Mu1.0131 In1.004 0.29228857 0.00018023 -0.00021747 -0.00000004 VJTU 1 Mu1.0132 In1.004 0.29327042 0.00022753 -0.00028842 -0.00000007 VJTU 1 Mu1.0133 In1.004 0.29351957 -0.00014815 0.00031749 -0.00000005 VJTU 1 Mu1.0134 In1.004 0.29358800 0.00010516 -0.00014720 -0.00000002 VJTU 1 Mu1.0135 In1.004 0.29483567 0.00011347 -0.00013371 -0.00000002 VJTU 1 Mu1.0136 In1.004 0.29545205 0.00018731 -0.00022854 -0.00000004 VJTU 1 Mu1.0137 In1.004 0.29725466 -0.00004252 0.00005125 0.00000000 VJTU 1 Mu1.0138 In1.004 0.29898585 -0.00022701 0.00028026 -0.00000006 VJTU 1 Mu1.0139 In1.004 0.29926066 -0.00043151 0.00053261 -0.00000023 VJTU 1 Mu1.0140 In1.004 0.29944003 0.00028186 -0.00035471 -0.00000010 VJTU 1 Mu1.0141 In1.004 0.29950266 -0.00027166 0.00031846 -0.00000009 VJTU 1 Mu1.0142 In1.004 0.29960801 -0.00002768 0.00005313 0.00000000 VJTU 1 Mu1.0143 In1.004 0.29961829 0.00025283 -0.00030595 -0.00000008 VJTU 1 Mu1.0144 In1.004 0.29985555 0.00015988 -0.00020372 -0.00000003 VJTU 1 Mu1.0001 In1.005 -0.14465089 0.00001840 0.00001510 0.00000000 VJTU 1 Mu1.0002 In1.005 -0.13574947 0.00001570 0.00001236 0.00000000 VJTU 1 Mu1.0003 In1.005 -0.11509213 -0.00002372 -0.00001505 0.00000000 VJTU 1 Mu1.0004 In1.005 -0.09986022 -0.00002122 -0.00001263 0.00000000 VJTU 1 Mu1.0005 In1.005 -0.09459754 0.00000484 0.00000261 0.00000000 VJTU 1 Mu1.0006 In1.005 -0.08621468 -0.00000817 -0.00000410 0.00000000 VJTU 1 Mu1.0007 In1.005 -0.08437097 -0.00003749 -0.00001867 0.00000000 VJTU 1 Mu1.0008 In1.005 -0.07365184 0.00000709 0.00000232 0.00000000 VJTU 1 Mu1.0009 In1.005 -0.07016010 -0.00002084 -0.00000888 0.00000000 VJTU 1 Mu1.0010 In1.005 -0.06771557 -0.00001366 -0.00000563 0.00000000 VJTU 1 Mu1.0011 In1.005 -0.05982636 0.00001532 0.00000579 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0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.26653071 -0.00004246 0.00006906 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.006 -0.25524085 -0.00063616 -0.00051697 0.00000033 VJTIM 1 Mu1.0008 In1.010 In1.006 -0.21419069 0.00058985 0.00000941 0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.41062818 0.00079053 0.00080856 0.00000064 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.38526931 0.00024006 0.00030961 0.00000007 VJTIM 1 Mu1.0003 In1.010 In1.007 -0.37594274 0.00004074 0.00002972 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 -0.37332990 -0.00086381 -0.00091039 0.00000079 VJTIM 1 Mu1.0005 In1.010 In1.007 -0.33726491 -0.00065361 -0.00020642 0.00000013 VJTIM 1 Mu1.0006 In1.010 In1.007 -0.32985558 0.00231123 0.00122746 0.00000284 VJTIM 1 Mu1.0007 In1.010 In1.007 -0.31856572 -0.00173332 -0.00119717 0.00000208 VJTIM 1 Mu1.0008 In1.010 In1.007 -0.27751556 0.00050957 0.00028246 0.00000014 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.49300597 -0.00007605 -0.00009484 0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.008 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1 Mu1.0007 In1.010 In1.009 -0.42759034 -0.00180647 -0.00062884 0.00000114 VJTIM 1 Mu1.0008 In1.010 In1.009 -0.38654018 0.00056753 0.00010455 0.00000006 VJTIM 1 Mu1.0001 In2.004 In2.002 0.26769804 -0.00001412 0.00001212 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.002 0.29305692 -0.00042038 0.00047343 -0.00000020 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.35885491 -0.00065502 -0.00071145 0.00000047 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.33349603 0.00166822 0.00208949 0.00000349 VJTIM 1 Mu1.0003 In2.004 In2.003 -0.32416947 -0.00025167 -0.00027282 0.00000007 VJTIM 1 Mu1.0004 In2.004 In2.003 -0.32155662 0.00411177 0.00431586 0.00001775 VJTIM 1 Mu1.0005 In2.004 In2.003 -0.28549164 0.00000072 -0.00001035 0.00000000 VJTIM 1 Mu1.0006 In2.004 In2.003 -0.27808231 -0.00003582 -0.00002080 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 -0.26679245 0.00023964 0.00025178 0.00000006 VJTIM 1 Mu1.0008 In2.004 In2.003 -0.22574229 -0.00010537 -0.00012148 0.00000001 VJTIM 1 Mu1.0001 In2.005 In2.002 0.21811916 -0.00014483 0.00012943 -0.00000002 VJTIM 1 Mu1.0002 In2.005 In2.002 0.24347804 0.00043915 -0.00045603 -0.00000020 VJTIM 1 Mu1.0003 In2.005 In2.002 0.25280461 -0.00010325 0.00010343 -0.00000001 VJTIM 1 Mu1.0004 In2.005 In2.002 0.25541745 0.00133137 -0.00150883 -0.00000201 VJTIM 1 Mu1.0005 In2.005 In2.002 0.29148243 -0.00008508 0.00009188 -0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.002 0.29889177 -0.00001901 0.00002312 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.40843379 0.00124115 0.00131750 0.00000164 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.38307491 -0.00166484 -0.00202823 0.00000338 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.37374834 0.00030656 0.00034259 0.00000011 VJTIM 1 Mu1.0004 In2.005 In2.003 -0.37113550 -0.00397677 -0.00437957 0.00001742 VJTIM 1 Mu1.0005 In2.005 In2.003 -0.33507052 0.00008338 0.00010080 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.003 -0.32766118 0.00002379 0.00002303 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 -0.31637133 -0.00036986 -0.00040842 0.00000015 VJTIM 1 Mu1.0008 In2.005 In2.003 -0.27532117 0.00009135 0.00009455 0.00000001 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.52534912 -0.00009061 -0.00005361 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.49999024 -0.00159761 -0.00197882 0.00000316 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.49066367 0.00013516 0.00013749 0.00000002 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.48805083 -0.00388557 -0.00392136 0.00001524 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.45198585 -0.00007280 -0.00009082 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.44457651 0.00005851 0.00006257 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.43328666 -0.00005964 -0.00007108 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.39223650 0.00009871 0.00012777 0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.002 0.18690677 0.00010220 -0.00008056 -0.00000001 VJTIM 1 Mu1.0002 In2.006 In2.002 0.21226564 0.00039136 -0.00034871 -0.00000014 VJTIM 1 Mu1.0003 In2.006 In2.002 0.22159221 0.00007922 -0.00006425 -0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.002 0.22420505 -0.00046698 0.00038659 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Mu1.0007 In2.006 In2.005 -0.51407793 -0.00010906 -0.00012011 0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.47302777 -0.00001093 -0.00001092 0.00000000 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.40457215 0.00050268 0.00063096 0.00000032 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.37921327 0.00002429 0.00005215 0.00000000 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.36988670 -0.00003705 0.00009191 0.00000000 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.36727386 0.00012007 0.00015325 0.00000002 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.33120888 0.00034722 0.00028011 0.00000010 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.32379954 0.00049279 0.00040826 0.00000020 VJTIM 1 Mu1.0007 In3.005 In3.004 -0.31250968 0.00030088 0.00025238 0.00000008 VJTIM 1 Mu1.0008 In3.005 In3.004 -0.27145953 -0.00120412 -0.00119543 0.00000144 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.41212699 0.00010780 0.00016119 0.00000002 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.38676811 0.00011982 0.00011947 0.00000001 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.37744154 0.00024380 0.00027904 0.00000007 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.37482870 -0.00002628 -0.00003236 0.00000000 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.33876372 -0.00011739 -0.00005575 0.00000001 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.33135438 -0.00046206 -0.00042498 0.00000020 VJTIM 1 Mu1.0007 In3.006 In3.004 -0.32006453 -0.00004904 -0.00000069 0.00000000 VJTIM 1 Mu1.0008 In3.006 In3.004 -0.27901437 0.00069331 0.00065234 0.00000045 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.50137920 0.00019991 0.00019759 0.00000004 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.47602033 -0.00019434 -0.00017386 0.00000003 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.46669376 -0.00028133 -0.00019121 0.00000005 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.46408092 -0.00009002 -0.00009362 0.00000001 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.42801593 -0.00003518 -0.00016535 0.00000001 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.42060660 0.00148046 0.00157460 0.00000233 VJTIM 1 Mu1.0007 In3.006 In3.005 -0.40931674 -0.00096419 -0.00099857 0.00000096 VJTIM 1 Mu1.0008 In3.006 In3.005 -0.36826658 -0.00059869 -0.00068128 0.00000041 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.44185238 0.00013746 0.00016683 0.00000002 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.41649350 0.00001450 -0.00004146 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.40716693 0.00002056 0.00006014 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.40455409 0.00003263 0.00002968 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.36848911 0.00008468 0.00008852 0.00000001 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.36107977 0.00008540 0.00002069 0.00000000 VJTIM 1 Mu1.0007 In3.007 In3.004 -0.34978992 0.00007493 0.00008354 0.00000001 VJTIM 1 Mu1.0008 In3.007 In3.004 -0.30873976 -0.00029114 -0.00033190 0.00000010 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.53110460 -0.00152236 -0.00167809 0.00000255 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.50574572 -0.00016225 -0.00011707 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.49641915 -0.00031636 -0.00075512 0.00000024 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.49380631 -0.00020341 -0.00019153 0.00000004 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.45774132 -0.00092567 -0.00050419 0.00000047 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.45033199 -0.00121437 -0.00083453 0.00000101 VJTIM 1 Mu1.0007 In3.007 In3.005 -0.43904213 -0.00082328 -0.00044580 0.00000037 VJTIM 1 Mu1.0008 In3.007 In3.005 -0.39799197 0.00375971 0.00388566 0.00001461 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.53865944 -0.00079200 -0.00085920 0.00000068 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.51330056 -0.00019189 -0.00011937 0.00000002 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.50397399 -0.00117374 -0.00120329 0.00000141 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.50136115 0.00012392 0.00020382 0.00000003 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.46529617 0.00033570 0.00013634 0.00000005 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.45788683 0.00090838 0.00064929 0.00000059 VJTIM 1 Mu1.0007 In3.007 In3.006 -0.44659698 0.00038523 0.00023318 0.00000009 VJTIM 1 Mu1.0008 In3.007 In3.006 -0.40554682 -0.00214327 -0.00247520 0.00000531 VJTIM 1 Mu1.0001 In4.003 In4.002 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VJTIM 2 Mu2.0003 In2.002 In1.009 0.28286163 -0.00020293 0.00024576 -0.00000005 VJTIM 2 Mu2.0004 In2.002 In1.009 0.29025205 0.00030680 -0.00037669 -0.00000012 VJTIM 2 Mu2.0005 In2.002 In1.009 0.29634009 0.00094399 -0.00107394 -0.00000101 VJTIM 2 Mu2.0001 In2.002 In1.010 0.20691813 -0.00035216 0.00035598 -0.00000013 VJTIM 2 Mu2.0002 In2.002 In1.010 0.21876431 -0.00005444 0.00004579 0.00000000 VJTIM 2 Mu2.0003 In2.002 In1.010 0.23407968 -0.00023190 0.00022900 -0.00000005 VJTIM 2 Mu2.0004 In2.002 In1.010 0.24147009 0.00021520 -0.00019125 -0.00000004 VJTIM 2 Mu2.0005 In2.002 In1.010 0.24755814 0.00136781 -0.00148711 -0.00000203 VJTIM 2 Mu2.0006 In2.002 In1.010 0.25971037 -0.00073175 0.00078790 -0.00000058 VJTIM 2 Mu2.0007 In2.002 In1.010 0.26131846 0.00144212 -0.00158250 -0.00000228 VJTIM 2 Mu2.0008 In2.002 In1.010 0.29688050 0.00024974 -0.00031002 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.19850339 -0.00016546 -0.00017424 0.00000003 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.18665721 -0.00063356 -0.00049894 0.00000032 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.17134183 -0.00038675 -0.00027582 0.00000011 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.16395142 0.00060857 0.00042567 0.00000026 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.15786337 0.00196847 0.00148717 0.00000293 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.14571114 -0.00101649 -0.00082877 0.00000084 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.14410305 -0.00115649 -0.00079454 0.00000092 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.10854101 -0.00230978 -0.00142033 0.00000328 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.10388038 -0.00006465 0.00000922 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.09413370 -0.00005657 -0.00007556 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.006 -0.07307818 0.00002120 0.00000873 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.006 -0.06091788 -0.00042693 -0.00007784 0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.26182826 -0.00071882 -0.00071586 0.00000051 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.24998207 -0.00034860 -0.00034075 0.00000012 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.23466670 0.00036209 0.00032385 0.00000012 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.22727629 -0.00054286 -0.00047274 0.00000026 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.22118824 0.00218483 0.00200573 0.00000438 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.20903601 -0.00061980 -0.00060345 0.00000037 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.20742792 0.00197209 0.00174568 0.00000344 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.17186588 0.00072694 0.00052663 0.00000038 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.16720525 -0.00163723 -0.00046753 0.00000077 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.15745857 0.00181844 0.00065000 0.00000118 VJTIM 2 Mu2.0011 In2.003 In1.007 -0.13640305 -0.00048087 -0.00038097 0.00000018 VJTIM 2 Mu2.0012 In2.003 In1.007 -0.12424275 -0.00471112 -0.00122836 0.00000579 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.34420605 0.00002696 0.00006134 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.33235986 0.00031494 0.00028085 0.00000009 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.31704449 0.00016619 0.00012468 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.30965408 0.00011865 0.00015035 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.30356603 -0.00024628 -0.00028165 0.00000007 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.29141380 0.00039034 0.00048825 0.00000019 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.28980571 0.00003307 -0.00002328 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.25424367 0.00032358 0.00043175 0.00000014 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.24958304 -0.00019779 -0.00010894 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.23983635 0.00019785 0.00013208 0.00000003 VJTIM 2 Mu2.0011 In2.003 In1.008 -0.21878084 -0.00006127 -0.00006019 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.008 -0.20662054 -0.00033289 -0.00008965 0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.37085287 0.00061257 0.00084218 0.00000052 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.35900669 0.00097419 0.00105097 0.00000102 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.34369132 -0.00006240 -0.00008341 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.33630090 -0.00061970 -0.00045592 0.00000028 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.33021286 -0.00307190 -0.00359995 0.00001106 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.31806063 0.00147546 0.00158183 0.00000233 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.31645254 -0.00275194 -0.00313434 0.00000863 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.28089050 -0.00033420 -0.00045322 0.00000015 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.27622987 -0.00119066 -0.00027712 0.00000033 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.26648318 0.00092814 0.00004381 0.00000004 VJTIM 2 Mu2.0011 In2.003 In1.009 -0.24542766 -0.00018276 -0.00014340 0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.009 -0.23326736 -0.00364755 -0.00108959 0.00000397 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.41963482 0.00116088 0.00139506 0.00000162 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.40778864 0.00162982 0.00169394 0.00000276 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.39247327 -0.00027372 -0.00030912 0.00000008 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.38508286 -0.00058902 -0.00053454 0.00000031 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.37899481 -0.00463689 -0.00513582 0.00002381 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.36684258 0.00201099 0.00223204 0.00000449 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.36523449 -0.00428489 -0.00469306 0.00002011 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.32967245 -0.00072241 -0.00075221 0.00000054 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.32501182 0.00024559 -0.00031205 -0.00000008 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.31526513 -0.00055518 -0.00003158 0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.010 -0.29420961 0.00065120 0.00061809 0.00000040 VJTIM 2 Mu2.0012 In2.003 In1.010 -0.28204932 0.00133741 -0.00016118 -0.00000022 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26844651 0.00006857 -0.00007462 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.004 0.28029269 0.00000428 -0.00000456 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.004 0.29560806 0.00013382 -0.00014291 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24396749 -0.00008474 0.00008095 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25581367 0.00007336 -0.00006295 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.005 0.27112905 -0.00015868 0.00015842 -0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.005 0.27851946 0.00023863 -0.00022572 -0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.005 0.28460751 -0.00010420 0.00009228 -0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.005 0.29675974 0.00012956 -0.00011691 -0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.005 0.29836783 0.00022435 -0.00024156 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31541872 -0.00005037 -0.00002788 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.30357254 0.00110260 0.00106123 0.00000117 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.28825717 0.00080963 0.00078526 0.00000064 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.28086675 0.00022402 0.00008185 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.27477871 0.00096216 0.00087098 0.00000084 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.26262648 0.00128177 0.00131890 0.00000169 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.26101838 -0.00108934 -0.00105175 0.00000115 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.22545635 -0.00184483 -0.00179421 0.00000331 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.22079571 0.00006236 0.00004318 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.21104903 0.00002876 0.00008001 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.006 -0.18999351 0.00000887 -0.00002450 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.006 -0.17783321 -0.00035968 -0.00016131 0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37874359 0.00034517 0.00038231 0.00000013 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.36689741 0.00010438 0.00013355 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.35158203 -0.00092329 -0.00097271 0.00000090 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.34419162 -0.00087962 -0.00103222 0.00000091 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.33810357 0.00130625 0.00127054 0.00000166 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.32595134 -0.00065850 -0.00064448 0.00000042 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.32434325 0.00034921 0.00032514 0.00000011 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.28878121 0.00039745 0.00038870 0.00000015 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.28412058 0.00032488 -0.00011160 -0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.27437390 -0.00194301 -0.00125146 0.00000243 VJTIM 2 Mu2.0011 In2.004 In1.007 -0.25331838 0.00045552 -0.00002625 -0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.007 -0.24115808 -0.00383899 -0.00146302 0.00000562 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46112138 -0.00002121 -0.00002922 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.44927519 -0.00024400 -0.00022080 0.00000005 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.43395982 -0.00019532 -0.00018231 0.00000004 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.42656941 -0.00002366 0.00003234 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.42048136 -0.00013913 -0.00011449 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.40832913 -0.00049282 -0.00050156 0.00000025 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.40672104 0.00022856 0.00025283 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.37115900 0.00020494 0.00024729 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.36649837 -0.00000580 -0.00003451 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.35675169 -0.00017638 -0.00014805 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.008 -0.33569617 0.00003022 0.00000177 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.008 -0.32353587 -0.00029176 -0.00010378 0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48776820 -0.00026306 -0.00041048 0.00000011 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.47592202 -0.00048884 -0.00050256 0.00000025 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.46060665 0.00047687 0.00046333 0.00000022 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.45321624 0.00035550 0.00058407 0.00000021 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.44712819 -0.00170925 -0.00202160 0.00000346 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.43497596 0.00077718 0.00085999 0.00000067 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.43336787 -0.00128084 -0.00130775 0.00000168 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.39780583 -0.00025718 -0.00030584 0.00000008 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.39314520 0.00029846 -0.00005592 -0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.38339851 -0.00117932 -0.00049079 0.00000058 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.36234299 0.00026699 -0.00011776 -0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.35018270 -0.00326355 -0.00125600 0.00000410 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53655016 -0.00069551 -0.00075801 0.00000053 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.52470397 -0.00095780 -0.00093161 0.00000089 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.50938860 0.00077733 0.00079306 0.00000062 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.50199819 0.00080312 0.00101558 0.00000082 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.49591014 -0.00298323 -0.00315470 0.00000941 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.48375791 0.00142243 0.00146563 0.00000208 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.48214982 -0.00207731 -0.00216069 0.00000449 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.44658778 -0.00052514 -0.00057033 0.00000030 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44192715 0.00001714 0.00022570 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.43218046 0.00036494 -0.00010251 -0.00000004 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.41112495 0.00020640 0.00043058 0.00000009 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.39896465 0.00134503 0.00012383 0.00000017 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21886763 -0.00014262 0.00013350 -0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.004 0.23071382 -0.00003542 0.00003889 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.24602919 -0.00014852 0.00013470 -0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.004 0.25341960 0.00055770 -0.00055036 -0.00000031 VJTIM 2 Mu2.0005 In2.005 In1.004 0.25950765 0.00050198 -0.00048826 -0.00000025 VJTIM 2 Mu2.0006 In2.005 In1.004 0.27165988 -0.00063642 0.00068186 -0.00000043 VJTIM 2 Mu2.0007 In2.005 In1.004 0.27326797 0.00035357 -0.00034953 -0.00000012 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19438861 0.00029388 -0.00024854 -0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.005 0.20623480 -0.00008043 0.00005061 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.005 0.22155017 -0.00002692 0.00002001 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.005 0.22894058 -0.00013467 0.00015156 -0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.005 0.23502863 -0.00017084 0.00016256 -0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.005 0.24718086 -0.00007241 0.00006878 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.005 0.24878895 -0.00039090 0.00035616 -0.00000014 VJTIM 2 Mu2.0008 In2.005 In1.005 0.28435099 -0.00004848 0.00002879 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.005 0.28901162 0.00036903 0.00003257 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.005 0.29875831 -0.00093961 0.00064152 -0.00000060 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36499760 -0.00007735 -0.00011906 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.35315141 -0.00152082 -0.00155985 0.00000237 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.33783604 -0.00109534 -0.00111046 0.00000122 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.33044563 0.00142365 0.00150442 0.00000214 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.32435758 0.00175647 0.00179492 0.00000315 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.31220535 -0.00192126 -0.00216911 0.00000417 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.31059726 -0.00017256 -0.00010512 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.27503522 -0.00045836 -0.00047802 0.00000022 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.27037459 -0.00028230 -0.00018279 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.26062790 0.00005565 -0.00006058 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.006 -0.23957239 -0.00009302 -0.00006422 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.006 -0.22741209 -0.00008595 -0.00004348 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42832247 -0.00117244 -0.00126855 0.00000149 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.41647628 -0.00043378 -0.00051397 0.00000022 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.40116091 0.00158048 0.00163667 0.00000259 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.39377050 0.00076545 0.00087585 0.00000067 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.38768245 0.00082190 0.00085952 0.00000071 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.37553022 -0.00014102 -0.00018476 0.00000003 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.37392213 0.00204272 0.00207097 0.00000423 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.33836009 0.00029936 0.00024520 0.00000007 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.33369946 -0.00172676 -0.00028593 0.00000049 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.32395277 0.00340129 0.00183067 0.00000623 VJTIM 2 Mu2.0011 In2.005 In1.007 -0.30289725 -0.00131187 -0.00095252 0.00000125 VJTIM 2 Mu2.0012 In2.005 In1.007 -0.29073696 -0.00119874 -0.00058572 0.00000070 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51070025 0.00005662 0.00007112 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.49885407 0.00003501 0.00006995 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.48353870 0.00011362 0.00010725 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.47614829 -0.00049628 -0.00051079 0.00000025 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.47006024 -0.00049142 -0.00049220 0.00000024 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.45790801 0.00026419 0.00038907 0.00000010 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.45629992 -0.00024561 -0.00026631 0.00000007 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.42073788 0.00004591 0.00004961 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.41607725 -0.00009009 0.00003613 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.40633056 0.00031396 0.00016982 0.00000005 VJTIM 2 Mu2.0011 In2.005 In1.008 -0.38527504 -0.00008773 -0.00004878 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 -0.37311474 -0.00012137 -0.00006760 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53734708 0.00122541 0.00146859 0.00000180 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.52550089 0.00092478 0.00096900 0.00000090 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.51018552 -0.00088296 -0.00087658 0.00000077 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.50279511 -0.00013673 0.00001042 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.49670706 -0.00022508 -0.00028759 0.00000006 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.48455483 0.00000835 -0.00010309 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.48294674 -0.00028215 -0.00032712 0.00000009 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.44738470 0.00005160 0.00000058 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.44272407 -0.00151908 -0.00029511 0.00000045 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.43297739 0.00226378 0.00082223 0.00000186 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.41192187 -0.00080622 -0.00043456 0.00000035 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.39976157 -0.00113119 -0.00058460 0.00000066 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58612903 0.00203659 0.00211391 0.00000431 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.57428285 0.00106093 0.00117592 0.00000125 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.55896747 -0.00082282 -0.00097892 0.00000081 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.55157706 0.00013195 0.00019798 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.54548901 -0.00053220 -0.00052957 0.00000028 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.53333678 -0.00026596 -0.00029060 0.00000008 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.53172869 -0.00049166 -0.00042515 0.00000021 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.49616665 -0.00011486 -0.00009621 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.49150602 0.00052456 -0.00018943 -0.00000010 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.48175934 -0.00065951 0.00023018 -0.00000015 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.46070382 0.00030467 0.00004561 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.44854352 0.00054566 0.00020351 0.00000011 VJTIM 2 Mu2.0001 In2.006 In1.004 0.18765523 0.00000876 0.00000793 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.004 0.19950142 -0.00002883 0.00001645 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.21481679 0.00010218 -0.00007907 -0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.004 0.22220720 -0.00063145 0.00059356 -0.00000037 VJTIM 2 Mu2.0005 In2.006 In1.004 0.22829525 -0.00041077 0.00039923 -0.00000016 VJTIM 2 Mu2.0006 In2.006 In1.004 0.24044748 0.00036316 -0.00035055 -0.00000013 VJTIM 2 Mu2.0007 In2.006 In1.004 0.24205557 -0.00088559 0.00087395 -0.00000077 VJTIM 2 Mu2.0008 In2.006 In1.004 0.27761761 -0.00004035 0.00004291 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.004 0.28227824 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In2.006 In1.006 -0.39620999 -0.00011902 -0.00015180 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.38436381 0.00010558 0.00011582 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.36904844 -0.00041963 -0.00042065 0.00000018 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.36165803 -0.00110642 -0.00128713 0.00000142 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.35556998 -0.00083410 -0.00094342 0.00000079 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.34341775 0.00053625 0.00060054 0.00000032 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.34180966 -0.00185276 -0.00206578 0.00000383 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.30624762 -0.00012230 -0.00012671 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.30158699 -0.00030010 -0.00032417 0.00000010 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.29184030 -0.00040605 -0.00043922 0.00000018 VJTIM 2 Mu2.0011 In2.006 In1.006 -0.27078478 0.00022875 0.00023244 0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.006 -0.25862449 0.00001627 0.00002982 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.45953486 -0.00035927 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In1.008 -0.53006647 0.00015957 0.00011855 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.51475110 -0.00019157 -0.00011686 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.50736068 0.00034142 0.00039144 0.00000013 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.50127263 0.00022360 0.00025680 0.00000006 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.48912040 -0.00021388 -0.00023101 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.48751231 0.00053096 0.00059039 0.00000031 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.45195027 0.00002622 0.00002969 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.44728964 0.00013199 0.00016613 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.43754296 0.00016376 0.00016130 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.008 -0.41648744 -0.00007896 -0.00007790 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.008 -0.40432714 0.00002233 0.00003182 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.56855948 0.00021154 0.00023195 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.55671329 0.00011542 0.00016901 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.54139792 -0.00016896 -0.00013660 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.53400751 -0.00012684 -0.00014672 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.52791946 -0.00008364 -0.00009242 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.51576723 0.00001586 0.00001634 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.51415914 -0.00005747 -0.00010781 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.47859710 0.00003040 0.00002751 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.47393647 -0.00025257 -0.00005231 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.46418978 0.00041365 0.00015439 0.00000006 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.44313427 -0.00013540 -0.00005857 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.43097397 -0.00005156 -0.00004123 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.61734143 0.00028365 0.00030659 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.60549524 0.00045831 0.00040089 0.00000018 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.59017987 0.00016935 0.00011674 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.58278946 -0.00028084 -0.00027162 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.57670141 -0.00020946 -0.00020214 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.56454918 0.00012961 0.00012212 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.56294109 -0.00035148 -0.00034030 0.00000012 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.52737905 -0.00003707 -0.00003504 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.52271842 0.00016694 0.00005840 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.51297174 -0.00001184 0.00015392 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.49191622 0.00002118 -0.00003104 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.47975592 0.00001988 0.00001000 0.00000000 VJTIM 2 Mu2.0005 In4.001 In3.002 4.18865781 0.11430800 -0.02740970 -0.00313315 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.41760822 0.00008353 0.00009475 0.00000001 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.40576204 -0.00041151 -0.00051895 0.00000021 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.39044667 -0.00026262 -0.00034145 0.00000009 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.38305625 -0.00037513 -0.00046047 0.00000017 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.37696820 -0.00084791 -0.00106700 0.00000090 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.36481597 -0.00020069 -0.00027194 0.00000005 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.36320788 0.00044216 0.00054648 0.00000024 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.32764584 0.00063951 0.00082634 0.00000053 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.32298521 -0.00006272 -0.00007618 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.31323853 0.00002195 0.00004982 0.00000000 VJTIM 2 Mu2.0011 In4.002 In3.004 -0.29218301 -0.00001858 -0.00002710 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.004 -0.28002271 -0.00017563 -0.00016749 0.00000003 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.50686044 -0.00015099 -0.00006323 0.00000001 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.49501425 0.00069269 0.00076321 0.00000053 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.47969888 -0.00045714 -0.00051902 0.00000024 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.47230847 0.00029979 0.00018530 0.00000006 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.46622042 0.00091567 0.00129017 0.00000118 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.45406819 -0.00047552 -0.00055138 0.00000026 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.45246010 0.00079662 0.00101071 0.00000081 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.41689806 -0.00024613 -0.00025221 0.00000006 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.41223743 -0.00007246 -0.00003161 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.40249074 0.00138989 0.00111046 0.00000154 VJTIM 2 Mu2.0011 In4.002 In3.005 -0.38143523 0.00001176 0.00033517 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.005 -0.36927493 0.00328229 0.00198571 0.00000652 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.51441528 -0.00006925 -0.00005305 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.50256909 -0.00005253 0.00002274 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.48725372 0.00016323 0.00012838 0.00000002 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.47986331 -0.00004742 0.00008526 0.00000000 VJTIM 2 Mu2.0005 In4.002 In3.006 -0.47377526 0.00073327 0.00068708 0.00000050 VJTIM 2 Mu2.0006 In4.002 In3.006 -0.46162303 0.00011467 0.00008677 0.00000001 VJTIM 2 Mu2.0007 In4.002 In3.006 -0.46001494 0.00024427 0.00017031 0.00000004 VJTIM 2 Mu2.0008 In4.002 In3.006 -0.42445290 0.00014789 0.00013338 0.00000002 VJTIM 2 Mu2.0009 In4.002 In3.006 -0.41979227 -0.00010828 -0.00003203 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.006 -0.41004559 -0.00058344 -0.00056104 0.00000033 VJTIM 2 Mu2.0011 In4.002 In3.006 -0.38899007 0.00015775 0.00010041 0.00000002 VJTIM 2 Mu2.0012 In4.002 In3.006 -0.37682977 -0.00236223 -0.00188360 0.00000445 VJTIM 2 Mu2.0001 In4.002 In3.007 -0.54414067 0.00015031 0.00015212 0.00000002 VJTIM 2 Mu2.0002 In4.002 In3.007 -0.53229449 -0.00123745 -0.00133085 0.00000165 VJTIM 2 Mu2.0003 In4.002 In3.007 -0.51697911 -0.00102567 -0.00109563 0.00000112 VJTIM 2 Mu2.0004 In4.002 In3.007 -0.50958870 -0.00075789 -0.00104560 0.00000079 VJTIM 2 Mu2.0005 In4.002 In3.007 -0.50350065 -0.00166748 -0.00192991 0.00000322 VJTIM 2 Mu2.0006 In4.002 In3.007 -0.49134842 -0.00112245 -0.00135593 0.00000152 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.48974033 0.00100935 0.00129117 0.00000130 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.45417829 0.00165544 0.00197824 0.00000327 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.44951766 -0.00025577 -0.00016851 0.00000004 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.43977098 0.00038347 0.00025282 0.00000010 VJTIM 2 Mu2.0011 In4.002 In3.007 -0.41871546 -0.00005058 0.00002450 0.00000000 VJTIM 2 Mu2.0012 In4.002 In3.007 -0.40655516 0.00026293 0.00008115 0.00000002 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.43017276 0.00009045 0.00011464 0.00000001 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.41832658 -0.00034785 -0.00041442 0.00000014 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.40301120 -0.00018471 -0.00023572 0.00000004 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.39562079 -0.00093889 -0.00110163 0.00000103 VJTIM 2 Mu2.0005 In4.003 In3.004 -0.38953274 -0.00150512 -0.00188409 0.00000284 VJTIM 2 Mu2.0006 In4.003 In3.004 -0.37738051 -0.00011177 -0.00015349 0.00000002 VJTIM 2 Mu2.0007 In4.003 In3.004 -0.37577242 0.00098204 0.00118622 0.00000116 VJTIM 2 Mu2.0008 In4.003 In3.004 -0.34021038 0.00141006 0.00169437 0.00000239 VJTIM 2 Mu2.0009 In4.003 In3.004 -0.33554975 -0.00000348 -0.00001122 0.00000000 VJTIM 2 Mu2.0010 In4.003 In3.004 -0.32580307 -0.00001461 0.00000723 0.00000000 VJTIM 2 Mu2.0011 In4.003 In3.004 -0.30474755 0.00000006 -0.00001224 0.00000000 VJTIM 2 Mu2.0012 In4.003 In3.004 -0.29258725 -0.00047016 -0.00042480 0.00000020 VJTIM 2 Mu2.0001 In4.003 In3.005 -0.51942498 -0.00015052 -0.00025251 0.00000004 VJTIM 2 Mu2.0002 In4.003 In3.005 -0.50757879 0.00047857 0.00049800 0.00000024 VJTIM 2 Mu2.0003 In4.003 In3.005 -0.49226342 -0.00065741 -0.00060336 0.00000040 VJTIM 2 Mu2.0004 In4.003 In3.005 -0.48487301 0.00090461 0.00049360 0.00000045 VJTIM 2 Mu2.0005 In4.003 In3.005 -0.47878496 0.00190318 0.00281925 0.00000537 VJTIM 2 Mu2.0006 In4.003 In3.005 -0.46663273 -0.00081454 -0.00105588 0.00000086 VJTIM 2 Mu2.0007 In4.003 In3.005 -0.46502464 0.00145497 0.00183308 0.00000267 VJTIM 2 Mu2.0008 In4.003 In3.005 -0.42946260 -0.00024482 -0.00016484 0.00000004 VJTIM 2 Mu2.0009 In4.003 In3.005 -0.42480197 0.00137136 0.00091114 0.00000125 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.41505528 0.00004860 0.00021909 0.00000001 VJTIM 2 Mu2.0011 In4.003 In3.005 -0.39399977 0.00014584 0.00057484 0.00000008 VJTIM 2 Mu2.0012 In4.003 In3.005 -0.38183947 0.00934852 0.00650875 0.00006085 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.52697982 -0.00000110 -0.00004920 0.00000000 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.51513363 0.00020180 0.00020956 0.00000004 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.49981826 -0.00020547 -0.00018535 0.00000004 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.49242785 -0.00014239 0.00000379 0.00000000 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.48633980 0.00141612 0.00144587 0.00000205 VJTIM 2 Mu2.0006 In4.003 In3.006 -0.47418757 -0.00025925 -0.00028476 0.00000007 VJTIM 2 Mu2.0007 In4.003 In3.006 -0.47257948 0.00047705 0.00045617 0.00000022 VJTIM 2 Mu2.0008 In4.003 In3.006 -0.43701744 0.00003025 -0.00003058 0.00000000 VJTIM 2 Mu2.0009 In4.003 In3.006 -0.43235681 -0.00075028 -0.00053330 0.00000040 VJTIM 2 Mu2.0010 In4.003 In3.006 -0.42261013 -0.00004750 -0.00007463 0.00000000 VJTIM 2 Mu2.0011 In4.003 In3.006 -0.40155461 0.00008249 -0.00011251 -0.00000001 VJTIM 2 Mu2.0012 In4.003 In3.006 -0.38939431 -0.00575730 -0.00430532 0.00002479 VJTIM 2 Mu2.0001 In4.003 In3.007 -0.55670521 0.00022582 0.00021625 0.00000005 VJTIM 2 Mu2.0002 In4.003 In3.007 -0.54485903 -0.00052134 -0.00064399 0.00000034 VJTIM 2 Mu2.0003 In4.003 In3.007 -0.52954365 -0.00053604 -0.00059979 0.00000032 VJTIM 2 Mu2.0004 In4.003 In3.007 -0.52215324 -0.00180698 -0.00216446 0.00000391 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.51606519 -0.00310476 -0.00361720 0.00001123 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.50391296 -0.00011677 -0.00033601 0.00000004 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.50230487 0.00284609 0.00329024 0.00000936 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.46674283 0.00421251 0.00511247 0.00002154 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.46208220 0.00021787 0.00012914 0.00000003 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.45233552 0.00000326 0.00009470 0.00000000 VJTIM 2 Mu2.0011 In4.003 In3.007 -0.43128000 0.00002148 0.00005667 0.00000000 VJTIM 2 Mu2.0012 In4.003 In3.007 -0.41911970 0.00076209 0.00042207 0.00000032 VJTIM 3 Mu3.0001 In3.004 In1.004 0.21317845 0.00007377 -0.00005922 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.005 0.18869943 -0.00003624 0.00003233 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.006 -0.37068678 -0.00006076 -0.00009053 0.00000001 VJTIM 3 Mu3.0002 In3.004 In1.006 -0.23823276 0.00008906 0.00003840 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.006 -0.22510284 -0.00008291 -0.00002444 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.006 -0.22150055 -0.00000350 0.00001987 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.006 -0.19616070 0.00006460 0.00009078 0.00000001 VJTIM 3 Mu3.0006 In3.004 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0.00000007 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.28541291 -0.00025338 -0.00026415 0.00000007 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.27260281 -0.00040853 -0.00037205 0.00000015 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.26786016 -0.00021771 -0.00029420 0.00000006 VJTIM 3 Mu3.0008 In3.005 In1.006 -0.25085437 0.00198974 0.00215197 0.00000428 VJTIM 3 Mu3.0009 In3.005 In1.006 -0.24610235 -0.00042774 -0.00039257 0.00000017 VJTIM 3 Mu3.0010 In3.005 In1.006 -0.23841913 -0.00082193 -0.00059879 0.00000049 VJTIM 3 Mu3.0011 In3.005 In1.006 -0.22811749 0.00342794 0.00247304 0.00000848 VJTIM 3 Mu3.0012 In3.005 In1.006 -0.21230091 0.00253662 0.00199000 0.00000505 VJTIM 3 Mu3.0013 In3.005 In1.006 -0.16246611 0.00286808 0.00215105 0.00000617 VJTIM 3 Mu3.0001 In3.005 In1.007 -0.52326387 0.00029727 0.00040003 0.00000012 VJTIM 3 Mu3.0002 In3.005 In1.007 -0.39080984 -0.00055147 -0.00042797 0.00000024 VJTIM 3 Mu3.0003 In3.005 In1.007 -0.37767992 -0.00003195 -0.00005660 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.007 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0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.004 0.26195533 0.00006242 -0.00005699 0.00000000 VJTIM 3 Mu3.0004 In3.006 In1.004 0.26555762 -0.00009829 0.00010503 -0.00000001 VJTIM 3 Mu3.0005 In3.006 In1.004 0.29089748 0.00001894 -0.00000707 0.00000000 VJTIM 3 Mu3.0001 In3.006 In1.005 0.09189237 -0.00002500 0.00000933 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.005 0.22434639 0.00001661 -0.00000656 0.00000000 VJTIM 3 Mu3.0003 In3.006 In1.005 0.23747631 0.00005511 -0.00004886 0.00000000 VJTIM 3 Mu3.0004 In3.006 In1.005 0.24107860 -0.00005098 0.00004403 0.00000000 VJTIM 3 Mu3.0005 In3.006 In1.005 0.26641846 -0.00000423 0.00000061 0.00000000 VJTIM 3 Mu3.0006 In3.006 In1.005 0.27922856 -0.00015092 0.00017530 -0.00000003 VJTIM 3 Mu3.0007 In3.006 In1.005 0.28397121 -0.00002717 0.00002614 0.00000000 VJTIM 3 Mu3.0001 In3.006 In1.006 -0.46749384 0.00003108 0.00002323 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.006 -0.33503982 0.00021448 0.00022652 0.00000005 VJTIM 3 Mu3.0003 In3.006 In1.006 -0.32190990 0.00000200 0.00001237 0.00000000 VJTIM 3 Mu3.0004 In3.006 In1.006 -0.31830761 0.00031220 0.00030008 0.00000009 VJTIM 3 Mu3.0005 In3.006 In1.006 -0.29296775 0.00012645 0.00009799 0.00000001 VJTIM 3 Mu3.0006 In3.006 In1.006 -0.28015765 -0.00005634 -0.00005323 0.00000000 VJTIM 3 Mu3.0007 In3.006 In1.006 -0.27541500 -0.00014884 -0.00015017 0.00000002 VJTIM 3 Mu3.0008 In3.006 In1.006 -0.25840922 0.00081119 0.00091064 0.00000074 VJTIM 3 Mu3.0009 In3.006 In1.006 -0.25365719 -0.00002434 -0.00004803 0.00000000 VJTIM 3 Mu3.0010 In3.006 In1.006 -0.24597397 0.00026016 0.00014915 0.00000004 VJTIM 3 Mu3.0011 In3.006 In1.006 -0.23567233 -0.00118830 -0.00076380 0.00000091 VJTIM 3 Mu3.0012 In3.006 In1.006 -0.21985575 -0.00059273 -0.00027911 0.00000017 VJTIM 3 Mu3.0013 In3.006 In1.006 -0.17002095 -0.00075117 -0.00051882 0.00000039 VJTIM 3 Mu3.0001 In3.006 In1.007 -0.53081871 0.00010269 0.00007205 0.00000001 VJTIM 3 Mu3.0002 In3.006 In1.007 -0.39836469 -0.00006342 -0.00006206 0.00000000 VJTIM 3 Mu3.0003 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0.00000001 VJTIM 3 Mu3.0003 In3.006 In1.008 -0.46761255 -0.00003445 -0.00004174 0.00000000 VJTIM 3 Mu3.0004 In3.006 In1.008 -0.46401027 0.00022223 0.00019705 0.00000004 VJTIM 3 Mu3.0005 In3.006 In1.008 -0.43867041 -0.00000571 0.00001242 0.00000000 VJTIM 3 Mu3.0006 In3.006 In1.008 -0.42586030 -0.00007044 -0.00003003 0.00000000 VJTIM 3 Mu3.0007 In3.006 In1.008 -0.42111766 -0.00020182 -0.00016942 0.00000003 VJTIM 3 Mu3.0008 In3.006 In1.008 -0.40411187 -0.00033577 -0.00042028 0.00000014 VJTIM 3 Mu3.0009 In3.006 In1.008 -0.39935984 -0.00008074 -0.00007042 0.00000001 VJTIM 3 Mu3.0010 In3.006 In1.008 -0.39167662 -0.00008060 -0.00004174 0.00000000 VJTIM 3 Mu3.0011 In3.006 In1.008 -0.38137499 0.00039904 0.00028579 0.00000011 VJTIM 3 Mu3.0012 In3.006 In1.008 -0.36555841 0.00020485 0.00013911 0.00000003 VJTIM 3 Mu3.0013 In3.006 In1.008 -0.31572361 0.00013524 0.00007013 0.00000001 VJTIM 3 Mu3.0001 In3.006 In1.009 -0.63984332 -0.00007227 -0.00003679 0.00000000 VJTIM 3 Mu3.0002 In3.006 In1.009 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0.24950317 0.00015262 -0.00021773 -0.00000003 VJTIM 3 Mu3.0007 In3.007 In1.005 0.25424582 -0.00001641 0.00001440 0.00000000 VJTIM 3 Mu3.0008 In3.007 In1.005 0.27125160 0.00038272 -0.00039872 -0.00000015 VJTIM 3 Mu3.0009 In3.007 In1.005 0.27600363 -0.00017762 0.00016766 -0.00000003 VJTIM 3 Mu3.0010 In3.007 In1.005 0.28368685 -0.00031617 0.00023258 -0.00000007 VJTIM 3 Mu3.0011 In3.007 In1.005 0.29398849 0.00070904 -0.00030236 -0.00000021 VJTIM 3 Mu3.0001 In3.007 In1.006 -0.49721923 -0.00024374 -0.00029360 0.00000007 VJTIM 3 Mu3.0002 In3.007 In1.006 -0.36476521 0.00006583 0.00006999 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.006 -0.35163529 -0.00005325 0.00000099 0.00000000 VJTIM 3 Mu3.0004 In3.007 In1.006 -0.34803300 0.00010628 0.00017927 0.00000002 VJTIM 3 Mu3.0005 In3.007 In1.006 -0.32269314 0.00019529 0.00017024 0.00000003 VJTIM 3 Mu3.0006 In3.007 In1.006 -0.30988304 0.00005962 -0.00000431 0.00000000 VJTIM 3 Mu3.0007 In3.007 In1.006 -0.30514039 -0.00031472 -0.00035637 0.00000011 VJTIM 3 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0.00000100 VJTIM 3 Mu3.0007 In3.007 In1.009 -0.47748987 0.00166317 0.00204040 0.00000339 VJTIM 3 Mu3.0008 In3.007 In1.009 -0.46048409 -0.00031673 -0.00037254 0.00000012 VJTIM 3 Mu3.0009 In3.007 In1.009 -0.45573206 0.00055196 0.00056481 0.00000031 VJTIM 3 Mu3.0010 In3.007 In1.009 -0.44804884 0.00029802 -0.00004847 -0.00000001 VJTIM 3 Mu3.0011 In3.007 In1.009 -0.43774721 -0.00130614 0.00027153 -0.00000035 VJTIM 3 Mu3.0012 In3.007 In1.009 -0.42193063 -0.00225766 -0.00127235 0.00000287 VJTIM 3 Mu3.0013 In3.007 In1.009 -0.37209583 -0.00152326 -0.00070781 0.00000108 VJTIM 3 Mu3.0001 In3.007 In1.010 -0.71835066 -0.00018867 -0.00019262 0.00000004 VJTIM 3 Mu3.0002 In3.007 In1.010 -0.58589664 -0.00109099 -0.00123011 0.00000134 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.57276672 0.00036760 0.00027371 0.00000010 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.56916443 -0.00295394 -0.00303584 0.00000897 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.54382458 -0.00041486 -0.00045097 0.00000019 VJTIM 3 Mu3.0006 In3.007 In1.010 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In2.004 -0.38568851 0.00074825 0.00086875 0.00000065 VJTIM 3 Mu3.0013 In4.002 In2.004 -0.33585371 0.00003505 0.00003154 0.00000000 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.68290547 0.00010816 0.00010180 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.55045145 0.00040793 0.00044293 0.00000018 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.53732153 -0.00083370 -0.00093850 0.00000078 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.53371924 -0.00023654 -0.00024178 0.00000006 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.50837938 0.00147961 0.00182805 0.00000270 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.49556928 0.00343216 0.00369736 0.00001269 VJTIM 3 Mu3.0007 In4.002 In2.005 -0.49082663 0.00149852 0.00148323 0.00000222 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.47382085 -0.00032655 -0.00004167 0.00000001 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.46906882 0.00012206 0.00010111 0.00000001 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.46138560 -0.00018001 -0.00019460 0.00000004 VJTIM 3 Mu3.0011 In4.002 In2.005 -0.45108396 0.00121941 0.00137637 0.00000168 VJTIM 3 Mu3.0012 In4.002 In2.005 -0.43526738 -0.00147842 -0.00169017 0.00000250 VJTIM 3 Mu3.0013 In4.002 In2.005 -0.38543258 0.00005214 0.00004839 0.00000000 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.71411787 0.00007847 0.00007325 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.58166384 -0.00038027 -0.00041715 0.00000016 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.56853392 -0.00018784 -0.00023564 0.00000004 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.56493164 0.00038992 0.00037632 0.00000015 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.53959178 0.00076241 0.00086696 0.00000066 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.52678168 -0.00148204 -0.00150677 0.00000223 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.52203903 -0.00180085 -0.00176697 0.00000318 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.50503324 0.00033398 0.00035793 0.00000012 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.50028122 -0.00057660 -0.00054966 0.00000032 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.49259800 0.00020539 0.00023932 0.00000005 VJTIM 3 Mu3.0011 In4.002 In2.006 -0.48229636 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0.00000057 VJTIM 4 Mu4.0003 In3.004 In2.005 -0.44061997 0.00049825 0.00061194 0.00000030 VJTIM 4 Mu4.0004 In3.004 In2.005 -0.42523214 0.00038094 0.00042921 0.00000016 VJTIM 4 Mu4.0005 In3.004 In2.005 -0.41875375 0.00047391 0.00045413 0.00000022 VJTIM 4 Mu4.0006 In3.004 In2.005 -0.40455459 0.00104778 0.00117772 0.00000123 VJTIM 4 Mu4.0007 In3.004 In2.005 -0.39716336 0.00122813 0.00140203 0.00000172 VJTIM 4 Mu4.0008 In3.004 In2.005 -0.37308457 0.00007683 0.00007655 0.00000001 VJTIM 4 Mu4.0009 In3.004 In2.005 -0.37064768 -0.00048016 -0.00057403 0.00000028 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.35086036 0.00028766 0.00031805 0.00000009 VJTIM 4 Mu4.0011 In3.004 In2.005 -0.33359473 -0.00021482 -0.00025124 0.00000005 VJTIM 4 Mu4.0012 In3.004 In2.005 -0.32260493 -0.00014227 -0.00020322 0.00000003 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.48982502 -0.00011756 -0.00016113 0.00000002 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.48030570 0.00026551 0.00019270 0.00000005 VJTIM 4 Mu4.0003 In3.004 In2.006 -0.47183237 0.00041641 0.00036881 0.00000015 VJTIM 4 Mu4.0004 In3.004 In2.006 -0.45644454 -0.00056782 -0.00064252 0.00000036 VJTIM 4 Mu4.0005 In3.004 In2.006 -0.44996615 -0.00075687 -0.00081415 0.00000062 VJTIM 4 Mu4.0006 In3.004 In2.006 -0.43576699 -0.00118969 -0.00129680 0.00000154 VJTIM 4 Mu4.0007 In3.004 In2.006 -0.42837575 0.00031245 0.00034161 0.00000011 VJTIM 4 Mu4.0008 In3.004 In2.006 -0.40429697 -0.00006539 -0.00006557 0.00000000 VJTIM 4 Mu4.0009 In3.004 In2.006 -0.40186008 0.00005230 0.00004391 0.00000000 VJTIM 4 Mu4.0010 In3.004 In2.006 -0.38207275 0.00171427 0.00184999 0.00000317 VJTIM 4 Mu4.0011 In3.004 In2.006 -0.36480713 -0.00035049 -0.00037972 0.00000013 VJTIM 4 Mu4.0012 In3.004 In2.006 -0.35381733 -0.00017892 -0.00021292 0.00000004 VJTIM 4 Mu4.0001 In3.005 In2.002 0.24518232 -0.00025868 0.00026237 -0.00000007 VJTIM 4 Mu4.0002 In3.005 In2.002 0.25470164 0.00005997 -0.00003837 0.00000000 VJTIM 4 Mu4.0003 In3.005 In2.002 0.26317497 -0.00011528 0.00012192 -0.00000001 VJTIM 4 Mu4.0004 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0.00000372 VJTIM 4 Mu4.0011 In3.005 In2.003 -0.25635274 -0.00150728 -0.00093286 0.00000141 VJTIM 4 Mu4.0012 In3.005 In2.003 -0.24536294 -0.00776818 -0.00591837 0.00004597 VJTIM 4 Mu4.0001 In3.005 In2.004 -0.49828596 -0.00038711 -0.00035950 0.00000014 VJTIM 4 Mu4.0002 In3.005 In2.004 -0.48876664 -0.00078765 -0.00103708 0.00000082 VJTIM 4 Mu4.0003 In3.005 In2.004 -0.48029331 -0.00095459 -0.00104528 0.00000100 VJTIM 4 Mu4.0004 In3.005 In2.004 -0.46490548 0.00075782 0.00051353 0.00000039 VJTIM 4 Mu4.0005 In3.005 In2.004 -0.45842709 0.00185851 0.00245662 0.00000457 VJTIM 4 Mu4.0006 In3.005 In2.004 -0.44422793 0.00198810 0.00234876 0.00000467 VJTIM 4 Mu4.0007 In3.005 In2.004 -0.43683670 -0.00065292 -0.00072952 0.00000048 VJTIM 4 Mu4.0008 In3.005 In2.004 -0.41275791 0.00020101 0.00027024 0.00000005 VJTIM 4 Mu4.0009 In3.005 In2.004 -0.41032102 0.00027674 0.00021721 0.00000006 VJTIM 4 Mu4.0010 In3.005 In2.004 -0.39053370 -0.00490319 -0.00437753 0.00002146 VJTIM 4 Mu4.0011 In3.005 In2.004 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4 Mu4.0012 In3.005 In2.005 -0.41185714 -0.00328943 -0.00230878 0.00000759 VJTIM 4 Mu4.0001 In3.005 In2.006 -0.57907723 0.00000698 0.00004122 0.00000000 VJTIM 4 Mu4.0002 In3.005 In2.006 -0.56955791 0.00015164 0.00025103 0.00000004 VJTIM 4 Mu4.0003 In3.005 In2.006 -0.56108458 0.00008605 0.00013858 0.00000001 VJTIM 4 Mu4.0004 In3.005 In2.006 -0.54569675 0.00080773 0.00085464 0.00000069 VJTIM 4 Mu4.0005 In3.005 In2.006 -0.53921836 0.00103190 0.00110237 0.00000114 VJTIM 4 Mu4.0006 In3.005 In2.006 -0.52501920 0.00185868 0.00196825 0.00000366 VJTIM 4 Mu4.0007 In3.005 In2.006 -0.51762797 0.00223350 0.00204792 0.00000457 VJTIM 4 Mu4.0008 In3.005 In2.006 -0.49354918 -0.00025023 -0.00020044 0.00000005 VJTIM 4 Mu4.0009 In3.005 In2.006 -0.49111229 -0.00042368 -0.00040511 0.00000017 VJTIM 4 Mu4.0010 In3.005 In2.006 -0.47132497 0.00323028 0.00318414 0.00001029 VJTIM 4 Mu4.0011 In3.005 In2.006 -0.45405934 -0.00085076 -0.00081896 0.00000070 VJTIM 4 Mu4.0012 In3.005 In2.006 -0.44306954 -0.00047172 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0.00149055 0.00000160 VJTIM 4 Mu4.0001 In3.007 In2.004 -0.53556619 0.00041781 0.00051010 0.00000021 VJTIM 4 Mu4.0002 In3.007 In2.004 -0.52604687 0.00033792 0.00037344 0.00000013 VJTIM 4 Mu4.0003 In3.007 In2.004 -0.51757354 -0.00044413 -0.00053833 0.00000024 VJTIM 4 Mu4.0004 In3.007 In2.004 -0.50218572 -0.00096261 -0.00120138 0.00000116 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.49570732 -0.00253943 -0.00293696 0.00000746 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.48150817 0.00075153 0.00093802 0.00000070 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.47411693 -0.00219126 -0.00247736 0.00000543 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.45003814 0.00022775 0.00028254 0.00000006 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.44760126 -0.00265994 -0.00321728 0.00000856 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.42781393 -0.00152590 -0.00168104 0.00000257 VJTIM 4 Mu4.0011 In3.007 In2.004 -0.41054830 0.00037012 0.00046191 0.00000017 VJTIM 4 Mu4.0012 In3.007 In2.004 -0.39955850 -0.00030779 -0.00009870 0.00000003 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.58514507 -0.00205702 -0.00214934 0.00000442 VJTIM 4 Mu4.0002 In3.007 In2.005 -0.57562575 -0.00142024 -0.00158176 0.00000225 VJTIM 4 Mu4.0003 In3.007 In2.005 -0.56715242 0.00157238 0.00182058 0.00000286 VJTIM 4 Mu4.0004 In3.007 In2.005 -0.55176459 0.00065333 0.00065399 0.00000043 VJTIM 4 Mu4.0005 In3.007 In2.005 -0.54528620 0.00050826 0.00042394 0.00000022 VJTIM 4 Mu4.0006 In3.007 In2.005 -0.53108704 0.00183156 0.00199228 0.00000365 VJTIM 4 Mu4.0007 In3.007 In2.005 -0.52369580 0.00329559 0.00349861 0.00001153 VJTIM 4 Mu4.0008 In3.007 In2.005 -0.49961702 -0.00006903 -0.00000533 0.00000000 VJTIM 4 Mu4.0009 In3.007 In2.005 -0.49718013 -0.00171550 -0.00200777 0.00000344 VJTIM 4 Mu4.0010 In3.007 In2.005 -0.47739281 0.00199616 0.00191616 0.00000382 VJTIM 4 Mu4.0011 In3.007 In2.005 -0.46012718 -0.00082207 -0.00082884 0.00000068 VJTIM 4 Mu4.0012 In3.007 In2.005 -0.44913738 -0.00093136 -0.00091025 0.00000085 VJTIM 4 Mu4.0001 In3.007 In2.006 -0.61635747 -0.00027374 -0.00034015 0.00000009 VJTIM 4 Mu4.0002 In3.007 In2.006 -0.60683814 0.00040402 0.00023091 0.00000009 VJTIM 4 Mu4.0003 In3.007 In2.006 -0.59836481 0.00081130 0.00065555 0.00000053 VJTIM 4 Mu4.0004 In3.007 In2.006 -0.58297699 -0.00098878 -0.00101358 0.00000100 VJTIM 4 Mu4.0005 In3.007 In2.006 -0.57649860 -0.00103381 -0.00106899 0.00000111 VJTIM 4 Mu4.0006 In3.007 In2.006 -0.56229944 -0.00168352 -0.00174205 0.00000293 VJTIM 4 Mu4.0007 In3.007 In2.006 -0.55490820 0.00120292 0.00116849 0.00000141 VJTIM 4 Mu4.0008 In3.007 In2.006 -0.53082942 -0.00010314 -0.00009323 0.00000001 VJTIM 4 Mu4.0009 In3.007 In2.006 -0.52839253 -0.00011493 -0.00013126 0.00000002 VJTIM 4 Mu4.0010 In3.007 In2.006 -0.50860520 0.00385321 0.00401110 0.00001546 VJTIM 4 Mu4.0011 In3.007 In2.006 -0.49133957 -0.00081696 -0.00085512 0.00000070 VJTIM 4 Mu4.0012 In3.007 In2.006 -0.48034978 -0.00031889 -0.00033181 0.00000011 VJTIM 4 Mu4.0001 In4.002 In1.004 0.26179004 -0.00027288 0.00025371 -0.00000007 VJTIM 4 Mu4.0002 In4.002 In1.004 0.27130936 0.00017508 -0.00015924 -0.00000003 VJTIM 4 Mu4.0003 In4.002 In1.004 0.27978269 0.00014582 -0.00015986 -0.00000002 VJTIM 4 Mu4.0004 In4.002 In1.004 0.29517051 0.00043697 -0.00046175 -0.00000020 VJTIM 4 Mu4.0001 In4.002 In1.005 0.23731102 0.00006818 -0.00004398 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.005 0.24683034 -0.00025014 0.00025409 -0.00000006 VJTIM 4 Mu4.0003 In4.002 In1.005 0.25530367 -0.00014614 0.00016122 -0.00000002 VJTIM 4 Mu4.0004 In4.002 In1.005 0.27069150 -0.00031339 0.00031690 -0.00000010 VJTIM 4 Mu4.0005 In4.002 In1.005 0.27716989 0.00027226 -0.00032348 -0.00000009 VJTIM 4 Mu4.0006 In4.002 In1.005 0.29136905 0.00021159 -0.00026895 -0.00000006 VJTIM 4 Mu4.0007 In4.002 In1.005 0.29876028 0.00003764 -0.00004677 0.00000000 VJTIM 4 Mu4.0001 In4.002 In1.006 -0.32207519 -0.00002506 -0.00003651 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.006 -0.31255587 0.00010762 0.00016737 0.00000002 VJTIM 4 Mu4.0003 In4.002 In1.006 -0.30408254 0.00012797 0.00011632 0.00000001 VJTIM 4 Mu4.0004 In4.002 In1.006 -0.28869472 -0.00037319 -0.00027109 0.00000010 VJTIM 4 Mu4.0005 In4.002 In1.006 -0.28221632 -0.00290244 -0.00302100 0.00000877 VJTIM 4 Mu4.0006 In4.002 In1.006 -0.26801717 0.00063035 0.00055345 0.00000035 VJTIM 4 Mu4.0007 In4.002 In1.006 -0.26062593 -0.00074466 -0.00076249 0.00000057 VJTIM 4 Mu4.0008 In4.002 In1.006 -0.23654714 0.00036356 0.00038141 0.00000014 VJTIM 4 Mu4.0009 In4.002 In1.006 -0.23411026 -0.00353366 -0.00364121 0.00001287 VJTIM 4 Mu4.0010 In4.002 In1.006 -0.21432293 -0.00047427 -0.00032556 0.00000015 VJTIM 4 Mu4.0011 In4.002 In1.006 -0.19705730 0.00103331 0.00100780 0.00000104 VJTIM 4 Mu4.0012 In4.002 In1.006 -0.18606750 0.00154416 0.00158286 0.00000244 VJTIM 4 Mu4.0001 In4.002 In1.007 -0.38540006 -0.00011667 -0.00008841 0.00000001 VJTIM 4 Mu4.0002 In4.002 In1.007 -0.37588074 0.00085416 0.00090559 0.00000077 VJTIM 4 Mu4.0003 In4.002 In1.007 -0.36740741 0.00068220 0.00074214 0.00000051 VJTIM 4 Mu4.0004 In4.002 In1.007 -0.35201958 0.00024860 0.00037402 0.00000009 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.34554119 -0.00264031 -0.00291993 0.00000771 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.33134203 -0.00096464 -0.00111565 0.00000108 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.32395080 0.00028635 0.00023856 0.00000007 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.29987201 0.00013207 0.00018707 0.00000002 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.29743512 -0.00096391 -0.00107199 0.00000103 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.27764780 -0.00161511 -0.00019864 0.00000032 VJTIM 4 Mu4.0011 In4.002 In1.007 -0.26038217 0.00060127 0.00076903 0.00000046 VJTIM 4 Mu4.0012 In4.002 In1.007 -0.24939237 -0.00179850 0.00007494 -0.00000013 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.46777785 0.00031546 0.00026429 0.00000008 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.45825853 0.00001846 -0.00000231 0.00000000 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.44978520 -0.00024472 -0.00020870 0.00000005 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.43439737 -0.00017161 -0.00022573 0.00000004 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.42791898 0.00045290 0.00056080 0.00000025 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.41371982 0.00008686 0.00015072 0.00000001 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.40632859 0.00002236 0.00003411 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.38224980 -0.00011383 -0.00014495 0.00000002 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.37981291 0.00100537 0.00124256 0.00000125 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.36002559 -0.00028793 -0.00011040 0.00000003 VJTIM 4 Mu4.0011 In4.002 In1.008 -0.34275996 -0.00032879 -0.00041567 0.00000014 VJTIM 4 Mu4.0012 In4.002 In1.008 -0.33177016 -0.00089003 -0.00088634 0.00000079 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.49442468 -0.00012337 -0.00002105 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.48490535 -0.00126137 -0.00128967 0.00000163 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.47643202 -0.00099515 -0.00099444 0.00000099 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.46104420 0.00049262 0.00034361 0.00000017 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.45456581 0.00240939 0.00279065 0.00000672 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.44036665 0.00291373 0.00324396 0.00000945 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.43297541 0.00025812 0.00021953 0.00000006 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.40889663 0.00009140 0.00016719 0.00000002 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.40645974 -0.00053535 -0.00066967 0.00000036 VJTIM 4 Mu4.0010 In4.002 In1.009 -0.38667241 -0.00239597 -0.00144369 0.00000346 VJTIM 4 Mu4.0011 In4.002 In1.009 -0.36940678 0.00025354 0.00038065 0.00000010 VJTIM 4 Mu4.0012 In4.002 In1.009 -0.35841698 -0.00201078 -0.00041420 0.00000083 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.54320663 0.00021993 0.00023744 0.00000005 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.53368731 -0.00144246 -0.00144666 0.00000209 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.52521398 -0.00102612 -0.00104186 0.00000107 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.50982615 0.00031616 0.00020469 0.00000006 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.50334776 0.00328430 0.00357296 0.00001173 VJTIM 4 Mu4.0006 In4.002 In1.010 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Mu4.0002 In4.003 In1.005 0.23426580 -0.00012797 0.00011278 -0.00000001 VJTIM 4 Mu4.0003 In4.003 In1.005 0.24273913 -0.00001213 0.00001767 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.005 0.25812696 -0.00042351 0.00038559 -0.00000016 VJTIM 4 Mu4.0005 In4.003 In1.005 0.26460535 0.00029846 -0.00031047 -0.00000009 VJTIM 4 Mu4.0006 In4.003 In1.005 0.27880451 0.00013958 -0.00014147 -0.00000002 VJTIM 4 Mu4.0007 In4.003 In1.005 0.28619574 -0.00001040 0.00000062 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.33463973 -0.00034161 -0.00034844 0.00000012 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.32512041 -0.00014940 -0.00012593 0.00000002 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.31664708 0.00035063 0.00036210 0.00000013 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.30125926 -0.00050512 -0.00038810 0.00000020 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.29478086 -0.00337457 -0.00333519 0.00001125 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.28058171 0.00140003 0.00127191 0.00000178 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.27319047 -0.00072769 -0.00073910 0.00000054 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.24911168 0.00028710 0.00029655 0.00000009 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.24667480 -0.00388129 -0.00398436 0.00001546 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.22688747 -0.00022734 -0.00014326 0.00000003 VJTIM 4 Mu4.0011 In4.003 In1.006 -0.20962184 0.00033187 0.00036798 0.00000012 VJTIM 4 Mu4.0012 In4.003 In1.006 -0.19863204 0.00005327 0.00031394 0.00000002 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.39796460 -0.00020899 -0.00022368 0.00000005 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.38844528 0.00054861 0.00060279 0.00000033 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.37997195 0.00003134 0.00010199 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.36458412 0.00121502 0.00134556 0.00000163 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.35810573 -0.00289630 -0.00301257 0.00000873 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.34390657 -0.00214687 -0.00222171 0.00000477 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.33651534 0.00035234 0.00033633 0.00000012 VJTIM 4 Mu4.0008 In4.003 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-0.00004338 0.00005907 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27427049 -0.00011896 0.00011525 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24305810 -0.00003750 0.00004002 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27902487 -0.00010758 0.00013560 -0.00000001 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27563680 0.00027784 -0.00039597 -0.00000011 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28754177 0.00010389 -0.00014236 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28183902 0.00003281 -0.00005125 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29940857 -0.00002260 0.00003206 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25062662 -0.00002044 0.00002575 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28659339 -0.00016695 0.00021044 -0.00000004 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29270133 0.00005406 -0.00007529 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28908439 -0.00000328 0.00002079 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25787199 -0.00001333 0.00002747 0.00000000 VJAIP 4 Mu4.0002 Se4.006 In2.006 In2.006 0.29383876 -0.00015150 0.00018233 -0.00000003 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.28617781 -0.00015704 0.00019917 -0.00000003 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.23659893 0.00019119 -0.00021557 -0.00000004 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.25248675 0.00019305 -0.00022378 -0.00000004 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.26917764 -0.00058028 0.00069859 -0.00000041 VJAIM 1 Mu1.0002 Se1.015 In2.006 In2.005 0.28506546 -0.00025607 0.00031216 -0.00000008 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28108261 -0.00025353 0.00030417 -0.00000008 VJAIM 1 Mu1.0002 Se1.016 In2.006 In2.005 0.29697042 -0.00023989 0.00029178 -0.00000007 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27166378 0.00023110 -0.00030146 -0.00000007 VJAIM 1 Mu1.0002 Se2.009 In2.006 In1.010 0.28755160 0.00066176 -0.00082340 -0.00000054 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28192302 -0.00006027 0.00005701 0.00000000 VJAIM 1 Mu1.0002 Se3.011 In3.007 In1.010 0.29781084 -0.00005055 0.00005060 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28615582 0.00079378 -0.00097593 -0.00000077 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27359128 0.00029818 -0.00036684 -0.00000011 VJAIM 1 Mu1.0002 Se3.011 In4.003 In2.006 0.28947910 0.00033334 -0.00041947 -0.00000014 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.28916839 -0.00087118 0.00106164 -0.00000092 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.28247452 0.00004723 -0.00006988 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.25126212 -0.00023519 0.00026001 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27803552 0.00006796 -0.00008395 -0.00000001 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28384082 -0.00053768 0.00069662 -0.00000037 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29574579 0.00023449 -0.00026468 -0.00000006 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27983372 -0.00054569 0.00067015 -0.00000037 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29616080 -0.00135540 0.00174537 -0.00000237 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28860595 -0.00039734 0.00048741 -0.00000019 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.29009296 -0.00035312 0.00043007 -0.00000015 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25888056 -0.00026717 0.00032266 -0.00000009 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28565397 0.00002933 -0.00003939 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27343370 0.00020413 -0.00022938 -0.00000005 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27766650 -0.00005346 0.00007406 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29631436 0.00009120 -0.00011994 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26510196 0.00000148 -0.00000251 0.00000000 VJAIM 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29768066 -0.00043525 0.00057947 -0.00000025 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27079291 0.00059121 -0.00076578 -0.00000045 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29287546 -0.00001375 0.00002054 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24329658 -0.00000229 0.00000228 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.29075582 0.00000006 0.00000010 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28537129 0.00000152 -0.00000352 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28824760 0.00000013 -0.00000085 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.28033833 -0.00003853 0.00005234 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27278349 0.00000403 -0.00000570 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27427049 -0.00020578 0.00022668 -0.00000005 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24305810 -0.00004365 0.00004756 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.27902487 0.00004316 -0.00005121 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27563680 -0.00035306 0.00050188 -0.00000018 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28754177 0.00004618 -0.00005136 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28183902 0.00002026 -0.00002706 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29940857 -0.00000426 0.00000294 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25062662 0.00000310 -0.00000439 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28659339 -0.00001272 0.00001650 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29270133 -0.00004309 0.00006894 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28908439 0.00002507 -0.00003186 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9921 1.9917 1.9901 1.9893 1.9873 1.9846 1.9786 1.9765 1.9759 1 FE 1s 0.5817 -0.0898 0.0742 0.0456 0.0847 0.0189 -0.1154 -0.0002 0.0378 -0.1044 2 FE 1s 1.0269 -0.1700 0.1404 0.0830 0.1540 0.0338 -0.2107 -0.0005 0.0763 -0.2128 3 FE 1s 0.6655 -0.1127 0.0960 0.0755 0.1478 0.0355 -0.2284 -0.0005 0.0559 -0.1509 4 FE 1s 0.0737 0.1317 -0.1087 -0.0357 -0.0677 -0.0055 0.0550 0.0003 -0.0711 0.2107 5 FE 1s -0.0122 -0.0160 0.0118 -0.0044 -0.0083 -0.0044 0.0120 0.0002 0.0180 -0.0547 6 FE 1s 0.0065 -0.0062 0.0038 -0.0071 -0.0173 -0.0058 0.0436 0.0001 -0.0024 0.0047 7 FE 2px 0.0001 0.0427 0.0476 0.0860 -0.0331 -0.1074 -0.0113 -0.0177 0.0263 0.0107 8 FE 2px 0.0004 0.2803 0.3117 0.5694 -0.2177 -0.7169 -0.0747 -0.1207 0.1801 0.0731 9 FE 2px 0.0004 0.1501 0.1672 0.2742 -0.0981 -0.4036 -0.0399 -0.0460 0.0878 0.0352 10 FE 2px 0.0003 0.0488 0.0619 0.0393 -0.0382 0.0854 0.0033 0.0339 -0.0700 -0.0245 11 FE 2px -0.0010 0.0421 0.0562 0.1525 -0.1138 0.2248 0.0117 -0.0393 -0.0454 -0.0163 12 FE 2pz -0.0001 -0.0460 0.0260 -0.0560 -0.1066 -0.0094 -0.0811 -0.0007 -0.0105 0.0363 13 FE 2pz -0.0005 -0.3012 0.1695 -0.3705 -0.7046 -0.0614 -0.5443 -0.0047 -0.0724 0.2485 14 FE 2pz -0.0078 -0.1644 0.0952 -0.1881 -0.3545 -0.0265 -0.3266 -0.0024 -0.0319 0.1123 15 FE 2pz 0.0186 -0.0758 0.0521 -0.0387 -0.0997 -0.0361 0.2541 -0.0001 0.0215 -0.0758 16 FE 2pz 0.0263 -0.0052 -0.0016 -0.0315 -0.0728 -0.0230 0.1627 0.0000 -0.0074 0.0155 17 FE 3d0 0.0057 0.0066 -0.0050 0.0009 0.0056 -0.0005 0.0015 -0.0002 -0.0156 0.0419 18 FE 3d0 0.0068 0.0067 -0.0054 -0.0017 -0.0026 -0.0020 0.0184 0.0000 -0.0106 0.0287 19 FE 3d0 0.0046 0.0024 -0.0038 -0.0101 -0.0204 -0.0042 0.0179 0.0003 0.0005 -0.0021 20 FE 3d1+ 0.0006 -0.0256 -0.0312 0.0653 -0.0377 0.0649 0.0044 -0.0663 0.1097 0.0387 21 FE 3d1+ -0.0013 -0.0088 -0.0114 0.0658 -0.0429 0.0728 0.0060 -0.0486 0.0369 0.0144 22 FE 3d1+ -0.0007 0.0275 0.0381 0.1015 -0.0758 0.1533 0.0084 -0.0390 -0.0026 -0.0022 23 FE 3d2+ -0.0003 0.0129 0.0158 -0.0440 0.0256 -0.0355 -0.0021 -0.0692 -0.0744 -0.0261 24 FE 3d2+ 0.0010 0.0021 0.0031 -0.0402 0.0267 -0.0399 -0.0036 -0.0522 -0.0288 -0.0111 25 FE 3d2+ 0.0006 -0.0252 -0.0356 -0.1170 0.0866 -0.1755 -0.0103 0.0324 -0.0137 -0.0042 26 FE 4f0 -0.0003 0.0009 -0.0005 0.0005 -0.0004 0.0012 -0.0008 0.0000 0.0000 0.0000 27 FE 4f1+ -0.0001 0.0010 0.0022 0.0004 -0.0014 -0.0019 -0.0017 0.0009 -0.0028 -0.0006 28 FE 4f2+ 0.0000 -0.0017 -0.0017 -0.0006 -0.0004 -0.0004 0.0005 0.0031 0.0029 0.0012 29 FE 4f3+ 0.0001 0.0015 -0.0011 0.0004 0.0010 0.0002 -0.0002 0.0001 -0.0001 0.0005 30 H1 1s 0.0005 0.0695 0.0199 -0.0702 -0.0169 0.0253 -0.0004 -0.0238 0.2322 -0.0608 31 H1 1s -0.0001 0.0082 0.0277 0.0403 -0.0597 0.0861 0.0419 -0.0141 0.0842 -0.0305 32 H2 1s 0.0013 0.0319 -0.1136 0.0162 -0.0917 -0.0386 -0.0234 0.0227 -0.1005 -0.3115 33 H2 1s 0.0016 -0.0311 -0.0159 -0.0657 -0.0013 -0.1048 0.0616 0.0138 -0.0306 -0.1239 34 O1 1s -0.0358 -0.3605 -0.0927 0.2293 0.0068 -0.0324 0.0475 0.0226 0.0249 0.0173 35 O1 1s 0.0414 0.4346 0.1297 -0.2253 -0.0368 0.0957 -0.0497 -0.0615 -0.0833 -0.0279 36 O1 2px -0.0172 -0.0299 -0.0003 -0.0335 -0.0327 0.0390 0.0179 -0.0445 0.4642 -0.1236 37 O1 2px -0.0169 -0.0426 -0.0195 -0.0333 -0.0037 0.0014 -0.0083 -0.0334 0.3861 -0.0902 38 O1 2px 0.0009 -0.0014 -0.0364 -0.0773 0.0572 -0.0937 -0.0322 0.0002 0.0807 0.0152 39 O23 1s -0.0647 -0.1661 0.5331 -0.0990 0.2152 0.0342 0.1123 -0.0214 -0.0398 -0.0066 40 O23 1s 0.0755 0.1742 -0.6390 0.0773 -0.2158 -0.0982 -0.1281 0.0596 0.0914 0.0453 41 O23 2px 0.0156 0.0387 0.0259 0.0264 0.0276 0.0288 -0.0010 0.6755 0.2103 0.3543 42 O23 2px 0.0159 0.0205 0.0014 0.0019 0.0264 -0.0165 0.0168 0.5645 0.1898 0.2886 43 O23 2px 0.0004 -0.0612 -0.0458 -0.1766 0.1294 -0.2631 0.0151 0.1393 0.0838 0.0421 44 O23 2py 0.0272 0.0005 -0.0428 0.0028 0.0815 0.0581 0.0011 -0.4395 0.1131 0.5298 45 O23 2py 0.0277 -0.0080 -0.0551 -0.0087 0.0540 0.0241 0.0338 -0.3633 0.0989 0.4227 46 O23 2py -0.0009 -0.0239 0.0313 0.0132 -0.0151 0.0335 0.0529 -0.0798 0.0278 0.0315 47 N1 1s 0.0213 0.0055 0.0240 0.0299 -0.1054 0.0632 0.1388 -0.0098 -0.0103 0.0009 48 N1 2px -0.0453 -0.0124 -0.0591 -0.0740 0.2502 -0.1572 -0.3349 0.0197 0.0231 0.0010 49 N1 2px -0.0369 -0.0502 -0.1043 -0.1665 0.2866 -0.2956 -0.2832 0.0367 0.0526 0.0197 50 N1 2py -0.0785 -0.0256 -0.1076 -0.1374 0.4405 -0.2876 -0.5805 0.0420 0.0452 0.0036 51 N1 2py -0.0646 -0.0317 -0.1081 -0.1688 0.4016 -0.3172 -0.4802 0.0358 0.0315 0.0123 52 N1 2pz -0.0630 -0.0231 -0.0876 -0.1153 0.3564 -0.2378 -0.4646 0.0265 0.0365 0.0006 53 N1 2pz -0.0776 -0.0135 -0.1036 -0.1132 0.4208 -0.2530 -0.5685 0.0485 0.0375 0.0204 54 N2 1s 0.0113 -0.0206 -0.0192 -0.0708 0.0108 -0.0924 0.0628 0.0100 0.0053 0.0042 55 N2 2px 0.0483 -0.1033 -0.0964 -0.3463 0.0638 -0.4668 0.3013 0.0469 0.0295 0.0185 56 N2 2px 0.0406 -0.1182 -0.1213 -0.3861 0.1294 -0.5386 0.2398 0.0499 0.0419 0.0159 57 N2 2pz -0.0336 0.0735 0.0705 0.2470 -0.0497 0.3339 -0.2081 -0.0271 -0.0207 -0.0141 58 N2 2pz -0.0411 0.0870 0.0746 0.2779 -0.0393 0.3733 -0.2583 -0.0494 -0.0283 -0.0078 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.8923 1.1036 1.0003 0.0225 0.0203 0.0191 0.0154 0.0134 0.0120 0.0096 1 FE 1s -0.0001 -0.0026 0.0002 0.2056 -0.0152 -0.0047 0.0665 0.0073 0.1697 0.0436 2 FE 1s 0.0002 -0.0051 0.0005 0.5654 -0.0424 -0.0143 0.1813 0.0278 0.5370 0.1438 3 FE 1s -0.0005 -0.0064 0.0002 0.1282 -0.0077 0.0009 0.0582 -0.0171 -0.0734 -0.0320 4 FE 1s -0.0041 0.0652 -0.0012 -1.5889 0.1174 0.0351 -0.6148 -0.0740 -1.7377 -0.5392 5 FE 1s 0.0012 -0.0118 0.0002 0.3625 -0.0286 -0.0108 0.1173 0.0352 0.6407 0.2515 6 FE 1s 0.0000 -0.0032 0.0000 -0.0009 0.0003 0.0005 0.0086 -0.0032 -0.0593 -0.0300 7 FE 2px -0.0025 0.0000 0.0014 0.0035 0.0279 -0.0015 0.0002 0.0262 0.0002 -0.0680 8 FE 2px -0.0180 0.0000 0.0100 0.0289 0.2275 -0.0116 0.0016 0.2246 0.0011 -0.5987 9 FE 2px 0.0086 0.0000 0.0011 -0.0124 -0.0824 0.0204 -0.0016 -0.1062 -0.0012 0.4081 10 FE 2px -0.0087 0.0000 -0.0157 -0.0480 -0.3478 -0.0596 -0.0026 -0.3463 -0.0082 0.8236 11 FE 2px -0.0721 0.0007 0.0087 0.0024 0.0893 0.0523 -0.0032 -0.1882 0.0160 -0.0918 12 FE 2pz -0.0001 0.0019 0.0000 -0.0280 0.0017 0.0004 -0.0182 0.0022 0.0443 0.0254 13 FE 2pz -0.0004 0.0138 -0.0002 -0.2295 0.0140 0.0036 -0.1527 0.0182 0.3745 0.2220 14 FE 2pz -0.0003 0.0039 -0.0002 0.0239 0.0002 -0.0003 0.0669 -0.0067 -0.2361 -0.1523 15 FE 2pz 0.0011 -0.0331 0.0005 0.4498 -0.0293 -0.0078 0.2784 -0.0261 -0.3945 -0.2680 16 FE 2pz -0.0001 0.0152 -0.0003 -0.0037 0.0008 0.0004 -0.0414 0.0049 0.1421 0.0730 17 FE 3d0 -0.0034 1.2100 -0.0269 0.1945 -0.0099 -0.0096 0.4208 -0.0444 -0.5863 0.1202 18 FE 3d0 -0.0009 0.3814 -0.0062 -0.1628 0.0073 0.0110 -0.5342 0.0593 0.8239 -0.1942 19 FE 3d0 -0.0002 0.0315 0.0000 -0.0815 0.0024 0.0052 -0.2109 0.0259 0.2955 -0.0162 20 FE 3d1+ 0.9967 -0.0122 -0.7428 -0.0186 -0.1214 0.3157 0.0005 -0.5334 0.0497 -0.4763 21 FE 3d1+ 0.3273 -0.0045 -0.2145 0.0210 0.0419 -0.5816 -0.0018 1.1190 -0.0987 0.9913 22 FE 3d1+ -0.0992 0.0001 0.0163 0.0137 0.1678 0.0774 0.0011 -0.0856 0.0028 -0.0705 23 FE 3d2+ -0.7454 -0.0226 -1.0012 -0.0074 -0.2195 -0.1029 -0.0050 0.4837 -0.0108 -0.2228 24 FE 3d2+ -0.2430 -0.0079 -0.2856 0.0047 0.2511 0.2755 0.0119 -0.9265 0.0293 0.2069 25 FE 3d2+ 0.1258 -0.0009 -0.0103 -0.0094 -0.0635 -0.1216 0.0006 0.0486 -0.0193 0.4182 26 FE 4f0 -0.0001 -0.0021 0.0001 0.0096 -0.0008 -0.0009 0.0144 -0.0022 -0.0257 0.0068 27 FE 4f1+ -0.0002 0.0000 0.0004 0.0001 -0.0073 0.0025 0.0006 -0.0145 -0.0002 -0.0028 28 FE 4f2+ -0.0009 -0.0001 -0.0004 0.0022 -0.0088 0.0037 0.0015 0.0099 -0.0017 -0.0188 29 FE 4f3+ 0.0000 -0.0002 0.0000 -0.0009 -0.0008 -0.0002 -0.0020 -0.0024 -0.0059 0.0069 30 H1 1s -0.0380 0.0200 0.0103 0.0393 0.0471 0.3208 -0.2620 0.0729 -0.0232 0.0847 31 H1 1s -0.0657 0.0053 0.0097 0.1723 0.0871 0.3997 -0.1781 0.0501 -0.0045 0.0616 32 H2 1s 0.0380 0.0391 -0.0113 0.0580 -0.0624 -0.3058 -0.5355 -0.0773 -0.0299 -0.0204 33 H2 1s 0.0665 0.0100 -0.0099 0.3074 -0.1298 -0.3912 -0.3656 -0.0566 -0.0008 0.0018 34 O1 1s -0.0718 0.0067 0.0047 -0.2234 -0.0771 0.2774 -0.2794 -0.2773 -0.1744 0.4329 35 O1 1s 0.1221 -0.0287 -0.0012 0.0354 0.0320 -0.2353 0.0949 0.1089 -0.1040 0.1586 36 O1 2px -0.0841 0.0291 0.0152 -0.4558 -0.2343 -0.5320 0.2730 -0.3945 0.1676 -0.0416 37 O1 2px -0.0995 0.0386 0.0151 0.0097 0.0769 0.1708 -0.1136 -0.0310 -0.0674 -0.1707 38 O1 2px -0.0063 0.0172 0.0009 -0.0944 0.0351 0.0300 -0.0797 0.0612 -0.0565 -0.1584 39 O23 1s 0.0727 0.0134 -0.0051 -0.3992 0.1139 -0.2623 -0.5728 0.2605 -0.3735 -0.1755 40 O23 1s -0.1219 -0.0582 0.0029 0.0638 -0.0353 0.2213 0.1983 -0.1308 -0.1913 -0.0433 41 O23 2px -0.0505 -0.0309 -0.1143 0.4643 0.7857 -0.5464 -0.3088 -0.4334 -0.1157 0.0605 42 O23 2px -0.0503 -0.0404 -0.1066 -0.0285 -0.5248 0.2692 0.1415 0.2049 0.0536 -0.0688 43 O23 2px 0.0904 -0.0187 -0.0264 0.0935 -0.2753 0.0182 0.0962 0.3282 0.0289 0.0698 44 O23 2py -0.0686 -0.0478 0.0857 0.6648 -0.8439 -0.2911 -0.4867 -0.2679 -0.2321 -0.1094 45 O23 2py -0.0851 -0.0640 0.0815 0.0201 0.3978 0.0359 0.2031 -0.1387 0.1364 -0.0436 46 O23 2py -0.0579 -0.0293 0.0168 0.1876 0.1751 0.0133 0.1407 -0.1091 0.1114 -0.1251 47 N1 1s -0.0168 -0.0003 0.0037 0.0554 0.0215 -0.0097 0.0180 0.0194 0.1442 0.0050 48 N1 2px 0.0505 -0.0024 -0.0189 -0.1222 -0.0365 0.0021 -0.0368 -0.0293 -0.2791 0.0804 49 N1 2px 0.1161 0.0089 -0.0093 -0.0973 -0.0591 -0.0955 -0.0415 0.3380 -0.1206 -0.0880 50 N1 2py 0.0915 -0.0034 -0.0065 -0.2121 -0.0882 0.0146 -0.0652 0.0008 -0.4788 -0.0046 51 N1 2py 0.1591 0.0154 -0.0232 -0.1827 -0.0840 -0.1764 -0.0750 0.2713 -0.2092 0.3079 52 N1 2pz 0.0747 0.0140 -0.0148 -0.1726 -0.0468 0.0033 -0.0946 -0.0066 -0.3369 0.0146 53 N1 2pz 0.1330 -0.0148 -0.0146 -0.2008 -0.1225 -0.1317 0.0090 0.2675 -0.3645 0.1541 54 N2 1s 0.0169 -0.0005 -0.0037 0.0239 -0.0271 0.0087 0.0096 -0.0141 0.0704 0.0696 55 N2 2px 0.1049 0.0005 -0.0153 0.1074 -0.1197 0.0097 0.0399 0.0062 0.2652 0.2782 56 N2 2px 0.1969 -0.0109 -0.0246 0.0967 -0.1256 -0.2104 0.0402 0.4207 0.0719 0.4121 57 N2 2pz -0.0749 0.0083 0.0147 -0.0776 0.0639 0.0006 -0.0485 -0.0011 -0.1593 -0.2249 58 N2 2pz -0.1336 -0.0064 0.0151 -0.0891 0.1454 0.1361 0.0066 -0.2995 -0.1510 -0.2636 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0093 0.0066 0.0038 0.0035 0.0028 0.0026 0.0024 0.0022 0.0020 0.0019 1 FE 1s 0.1024 -0.0022 -0.0355 -0.2265 -0.0783 -0.3523 -0.0114 0.0946 -0.5651 -0.1200 2 FE 1s 0.3394 -0.0076 -0.1306 -0.8617 -0.3243 -1.4622 -0.0375 0.3861 -2.4724 -0.5441 3 FE 1s -0.0782 0.0025 0.0514 0.4438 0.2559 1.1597 -0.0096 -0.2693 2.3552 0.5857 4 FE 1s -1.3752 0.0137 0.6391 3.1101 0.3355 1.3590 0.0144 0.0579 -1.6655 -0.4605 5 FE 1s 0.6764 -0.0034 -0.2866 -1.3784 -0.1552 -0.6197 0.0895 -0.1843 0.5581 0.0164 6 FE 1s -0.0817 0.0005 0.0193 0.0833 0.0024 0.0037 -0.0163 0.0381 -0.0894 0.0029 7 FE 2px 0.0225 0.0547 -0.0305 0.0065 -0.1247 0.0264 -0.0052 -0.0100 -0.0030 0.0094 8 FE 2px 0.1980 0.5083 -0.3085 0.0663 -1.3645 0.2887 -0.0769 -0.1192 -0.0305 0.1147 9 FE 2px -0.1320 -0.4145 0.3204 -0.0721 1.6774 -0.3524 0.0675 0.1498 0.0362 -0.1601 10 FE 2px -0.2853 -0.5528 -0.5273 0.1128 -0.4347 0.1035 0.5929 0.2169 0.0270 0.2013 11 FE 2px 0.0278 -0.0611 0.3258 -0.0694 -0.1092 0.0187 -0.0267 -0.0500 -0.0084 0.0425 12 FE 2pz 0.0687 -0.0001 -0.0015 -0.0190 0.0264 0.1255 -0.0120 0.0212 -0.0666 -0.0001 13 FE 2pz 0.6031 -0.0010 -0.0149 -0.1989 0.2906 1.3753 -0.1256 0.2249 -0.8087 -0.0070 14 FE 2pz -0.3989 0.0068 0.0160 0.2332 -0.3657 -1.7188 0.1822 -0.3324 1.0959 -0.0041 15 FE 2pz -0.7827 -0.0098 0.1386 0.5828 0.0636 0.2001 -0.2942 0.6496 -1.2759 0.1147 16 FE 2pz 0.1911 -0.0015 -0.0676 -0.3125 0.0566 0.2924 0.0476 -0.1455 0.4154 0.0233 17 FE 3d0 0.4208 -0.0121 0.0085 0.0345 0.0223 0.1111 0.0055 -0.0206 0.0393 0.0052 18 FE 3d0 -0.6735 0.0185 -0.0122 -0.0528 -0.0372 -0.1926 -0.0155 0.0551 -0.1448 -0.0217 19 FE 3d0 -0.0566 0.0017 -0.0427 -0.1856 -0.0039 0.0577 0.1103 -0.2389 0.3649 -0.0479 20 FE 3d1+ 0.1524 -0.2171 -0.0420 0.0011 0.0781 -0.0143 0.0627 0.0401 0.0082 0.0001 21 FE 3d1+ -0.3154 0.2211 -0.1747 0.0559 -0.3724 0.0662 -0.3153 -0.1919 -0.0452 -0.0130 22 FE 3d1+ 0.0260 0.1720 0.0695 -0.0310 0.3862 -0.0780 -0.1697 -0.0639 0.0333 -0.0561 23 FE 3d2+ 0.0784 -0.5817 0.1281 -0.0152 -0.1395 0.0294 0.0175 0.0037 -0.0009 0.0057 24 FE 3d2+ -0.0807 1.2806 -0.1398 0.0010 0.4712 -0.0954 0.0390 0.0443 0.0190 -0.0164 25 FE 3d2+ -0.1314 -0.0595 0.0355 0.0093 -0.3692 0.0787 0.0481 0.0194 -0.0256 0.0242 26 FE 4f0 0.0159 -0.0051 0.0003 -0.0172 -0.0244 -0.0965 -0.3589 0.6463 0.1729 0.5700 27 FE 4f1+ -0.0045 -0.0373 -0.0120 0.0056 0.0612 -0.0713 -0.6990 -0.8956 -0.2524 0.6944 28 FE 4f2+ -0.0013 0.0355 0.0063 -0.0023 0.0518 -0.0217 0.9868 -0.1205 -0.2293 0.9126 29 FE 4f3+ 0.0051 -0.0058 0.0060 0.0032 0.0069 0.0006 -0.4376 0.7454 0.0883 0.5280 30 H1 1s 0.0425 -0.1384 -0.0239 0.0879 0.1942 0.0251 -0.1383 -0.1228 0.1485 0.0345 31 H1 1s 0.0439 -0.1023 0.0191 -0.0610 0.1845 -0.0988 -0.2397 -0.0637 -0.0704 0.0676 32 H2 1s 0.1384 0.1480 0.0683 0.1562 -0.1516 0.1884 0.1439 0.0442 0.3140 0.0725 33 H2 1s 0.1127 0.1006 -0.0394 -0.0710 -0.2150 -0.0537 0.1243 0.2963 -0.1098 0.0621 34 O1 1s 0.1620 -0.3020 -0.3437 -0.0174 -0.7929 -0.2870 -0.1887 0.0391 -0.1702 -0.0136 35 O1 1s 0.0846 -0.1729 -0.2912 -0.0584 -0.7816 -0.2536 -0.4129 0.0987 -0.2366 -0.0232 36 O1 2px 0.0291 -0.0743 -0.0755 -0.0175 -0.0390 -0.0893 -0.1277 -0.0458 0.0135 0.0199 37 O1 2px -0.0387 0.2339 0.1405 0.0301 0.0266 0.1179 0.5093 0.1390 -0.0429 -0.1069 38 O1 2px -0.0363 0.1765 -0.0726 0.1486 0.2015 0.2387 0.0820 0.0223 0.1525 -0.0726 39 O23 1s 0.6775 0.3095 0.2944 -0.2748 0.5218 -0.9987 0.0812 0.2950 -0.2516 0.0799 40 O23 1s 0.2842 0.1631 0.2275 -0.3314 0.5415 -0.9319 0.1360 0.5676 -0.3817 0.2813 41 O23 2px -0.0449 -0.5062 -0.0021 0.0335 -0.1172 0.1132 -0.0014 -0.0504 -0.0242 -0.0154 42 O23 2px 0.1148 0.8966 0.0181 -0.0694 0.2789 -0.1553 0.0087 0.2141 0.0851 0.1052 43 O23 2px 0.0718 0.4779 -0.2232 -0.0844 0.0028 -0.2699 -0.1308 0.1074 -0.1194 -0.1339 44 O23 2py 0.0005 0.2029 -0.0665 0.0584 0.0857 0.1397 -0.1021 -0.1135 -0.0424 -0.0515 45 O23 2py 0.1608 -0.2560 0.1170 -0.1128 -0.1975 -0.1293 0.3288 0.4879 0.1570 0.2458 46 O23 2py 0.1850 -0.0699 -0.0357 -0.2301 0.0337 -0.4798 0.0932 0.1950 -0.2036 0.0096 47 N1 1s 0.1538 0.0025 -0.1409 0.2855 0.0296 -0.0735 0.0115 0.0052 -0.0219 -0.0140 48 N1 2px -0.2759 0.0359 0.2480 -0.4374 -0.0977 0.1172 -0.0109 -0.0219 -0.0163 0.0153 49 N1 2px -0.1443 -0.0555 -0.3926 0.9441 0.1569 -0.0633 -0.0323 0.0628 -0.3814 -0.0595 50 N1 2py -0.4301 -0.0881 0.4197 -0.7544 -0.1328 0.1954 -0.0292 -0.0305 -0.0248 -0.0010 51 N1 2py -0.4032 -0.2487 -0.6039 1.6202 0.0576 -0.0537 0.0656 0.1942 -0.6272 -0.1170 52 N1 2pz -0.4516 -0.0216 0.3286 -0.6463 -0.0934 0.1736 -0.0471 -0.0064 -0.0798 0.0144 53 N1 2pz -0.2351 -0.1999 -0.4950 1.4261 0.0107 -0.2288 -0.0162 0.2532 -0.7415 -0.0354 54 N2 1s 0.0524 0.0028 0.2128 0.0850 -0.0461 -0.0254 -0.0047 -0.0098 -0.0045 -0.0023 55 N2 2px 0.1484 -0.0394 0.7116 0.2524 -0.2133 -0.0590 -0.0229 -0.0339 0.0280 0.0184 56 N2 2px 0.0536 -0.2643 -1.2267 -0.6098 0.1145 0.0104 0.0903 -0.0115 0.3527 0.0530 57 N2 2pz -0.1436 0.0083 -0.4962 -0.1949 0.1333 0.0541 0.0232 0.0473 -0.0480 -0.0117 58 N2 2pz -0.0151 0.2111 0.8839 0.4804 -0.0451 -0.1079 -0.1043 0.0958 -0.3459 -0.0677 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0013 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 1 FE 1s -0.0107 0.0189 0.4010 -0.0545 0.0004 -0.1818 0.2329 0.0864 -0.0078 0.1250 2 FE 1s -0.0457 0.0854 1.8805 -0.2541 0.0020 -1.0043 1.2906 0.4434 -0.0397 0.7556 3 FE 1s 0.0334 -0.0858 -1.9766 0.2668 -0.0028 1.4029 -1.8312 -0.3211 0.0324 -1.1868 4 FE 1s 0.3758 0.0752 0.6349 -0.1362 0.0224 -4.5642 5.7976 2.5172 -0.2097 5.7598 5 FE 1s -0.0904 -0.0245 -0.2878 0.0524 -0.0076 1.4391 -1.7123 -2.0473 0.1492 -2.1078 6 FE 1s -0.0271 0.0006 0.0238 -0.0034 0.0002 0.0922 -0.1236 0.0615 -0.0024 -0.0196 7 FE 2px 0.0003 0.0509 -0.0015 -0.0054 -0.0015 -0.0013 -0.0016 0.0002 0.0057 -0.0001 8 FE 2px 0.0053 0.6916 -0.0277 -0.1488 0.0583 -0.0885 -0.0671 0.0115 0.1630 0.0082 9 FE 2px -0.0068 -0.9972 0.0434 0.2568 -0.1620 0.1269 0.0944 -0.0236 -0.3362 -0.0109 10 FE 2px 0.0226 0.7043 -0.2242 -2.1220 1.5503 0.2869 0.2402 0.0476 0.3081 -0.0302 11 FE 2px -0.0001 0.0984 0.0122 0.1661 0.1248 -0.1160 -0.0742 -0.0114 -0.1081 -0.0084 12 FE 2pz -0.0085 0.0012 -0.0151 0.0006 0.0006 -0.0021 0.0019 0.0052 -0.0002 0.0012 13 FE 2pz -0.1163 0.0119 -0.2101 0.0120 0.0056 0.0668 -0.0715 -0.0903 0.0046 0.0946 14 FE 2pz 0.1475 -0.0147 0.3373 -0.0231 -0.0076 -0.1394 0.1693 0.0465 -0.0001 -0.1323 15 FE 2pz -0.2576 0.0293 0.0701 -0.0142 -0.0116 1.2796 -1.7754 0.8168 -0.0495 -1.4051 16 FE 2pz 0.1760 -0.0036 0.0882 0.0001 -0.0043 -1.1228 1.4256 0.4725 -0.0265 0.4602 17 FE 3d0 -0.0056 0.0013 0.1635 -0.0165 -0.0006 0.0779 -0.1134 0.1117 -0.0088 -0.0329 18 FE 3d0 0.0398 -0.0034 -0.5123 0.0523 0.0025 -0.2655 0.3872 -0.3597 0.0275 0.1655 19 FE 3d0 -0.2164 -0.0104 0.5864 -0.0627 0.0023 0.6871 -0.8599 -0.4755 0.0140 -0.0704 20 FE 3d1+ 0.0009 0.0335 -0.0273 -0.2748 0.0631 0.0220 0.0156 -0.0061 -0.0736 -0.0063 21 FE 3d1+ -0.0078 -0.0059 0.1410 1.3958 -0.4746 -0.2467 -0.1867 0.0257 0.4948 0.0369 22 FE 3d1+ -0.0171 0.6282 -0.0798 -0.6461 -0.9171 -0.4477 -0.3592 -0.0975 -1.2338 0.0615 23 FE 3d2+ 0.0028 -0.0918 0.0043 0.0298 -0.0150 -0.1223 -0.0939 -0.0078 0.0240 0.0040 24 FE 3d2+ -0.0048 0.2350 -0.0501 -0.4345 0.1873 0.5537 0.4265 0.0239 -0.1979 -0.0274 25 FE 3d2+ 0.0105 -0.7329 0.0740 0.3937 0.5872 -1.5137 -1.1507 -0.0144 0.5147 0.0916 26 FE 4f0 -1.0193 -0.0043 -0.0227 0.0124 -0.0013 -0.0968 0.1384 -0.0778 0.0070 0.0378 27 FE 4f1+ 0.0284 -0.2641 -0.0255 -0.2441 0.1275 0.0726 0.0595 0.0045 -0.0057 -0.0043 28 FE 4f2+ 0.0518 0.1216 0.0267 0.2664 -0.1800 0.0120 0.0120 -0.0037 -0.0235 0.0027 29 FE 4f3+ 0.9622 0.0223 0.0748 0.0103 -0.0071 -0.0118 0.0344 -0.1171 0.0057 -0.0169 30 H1 1s -0.0343 0.6660 0.6481 0.4612 0.4984 0.1472 -0.0970 -0.0978 0.1106 0.1234 31 H1 1s -0.0730 0.4340 -0.0262 -0.0164 -1.4273 -0.3230 -0.7656 0.5676 0.8178 -1.5107 32 H2 1s -0.0366 -0.6475 1.1627 -0.6347 -0.4953 0.1839 -0.2823 -0.2438 -0.1095 0.2386 33 H2 1s -0.1204 -0.4265 -0.0243 0.0262 1.3708 0.9474 -0.2881 1.0911 -0.8394 -3.1330 34 O1 1s 0.0175 -0.3178 -0.2828 0.8300 -0.3844 0.2747 -0.2817 0.2007 -0.7419 0.4144 35 O1 1s 0.0162 -0.4680 -0.4565 1.3807 -0.7755 0.6467 -0.4479 0.4090 -1.7268 0.8446 36 O1 2px -0.0130 0.2662 0.1556 0.2239 -0.3592 -0.0952 -0.1968 0.2489 0.2263 -0.2381 37 O1 2px 0.0647 -0.8446 -0.5702 -1.0680 1.1067 0.2028 0.9826 -0.8581 -0.7254 0.9441 38 O1 2px 0.0863 -0.2011 -0.0101 -0.3573 -0.2246 -0.1781 1.1579 0.5876 -0.3987 1.0499 39 O23 1s 0.0434 0.3009 -0.8001 -0.7231 0.4044 0.4007 -0.6671 0.5402 0.6552 0.8096 40 O23 1s 0.0656 0.4417 -1.2913 -1.1974 0.8149 0.6383 -1.3668 1.1255 1.5484 1.6551 41 O23 2px 0.0052 0.1710 -0.1316 0.0699 -0.2642 0.2105 0.2738 -0.2118 0.3147 0.2405 42 O23 2px -0.0383 -0.5012 0.4466 -0.3486 0.5982 -0.2657 -1.0030 0.7567 -0.9524 -0.9658 43 O23 2px -0.0919 -0.5946 0.0218 0.2970 -0.7020 0.6986 -0.8011 -0.5863 0.0930 -1.0505 44 O23 2py 0.0060 0.1981 -0.2081 0.2622 -0.2472 -0.3853 -0.0862 -0.4274 0.1227 0.4663 45 O23 2py -0.0546 -0.6563 0.7031 -1.1739 0.8836 1.5885 -0.1977 1.4730 -0.4410 -1.8350 46 O23 2py -0.1478 0.1108 -0.1096 -0.5627 0.1276 1.6531 -0.9907 -1.0278 -0.3306 -1.8327 47 N1 1s 0.0031 -0.0643 -0.0244 0.0292 -0.0185 -0.0170 -0.0405 -0.0576 0.0288 -0.0937 48 N1 2px -0.0013 0.1513 0.0666 -0.1102 0.2403 -0.3471 -0.0463 -0.1944 0.6307 -0.1400 49 N1 2px -0.0497 -0.0575 0.1231 0.3035 0.0673 0.2133 0.2598 0.0475 0.8506 0.0021 50 N1 2py -0.0048 0.1615 0.1261 -0.0686 -0.2130 0.2197 0.5803 -0.2916 -0.1693 -0.2075 51 N1 2py -0.0916 -0.1241 0.1423 -0.2798 0.1959 -0.4194 -0.1133 0.0591 0.0779 0.1353 52 N1 2pz -0.0204 0.1823 0.0499 -0.0349 -0.1234 0.0727 -0.5373 0.3316 -0.4692 0.2201 53 N1 2pz 0.0318 -0.0453 -0.3160 0.0125 0.1646 -0.1174 -0.0905 0.4510 0.0802 0.3755 54 N2 1s 0.0001 0.0686 -0.0202 -0.0293 0.0161 0.0375 0.0131 -0.0269 -0.0212 -0.0531 55 N2 2px 0.0002 0.2189 -0.0970 -0.0975 -0.0596 0.3299 0.0111 0.2238 0.1217 0.1553 56 N2 2px 0.0555 -0.1764 -0.0861 -0.0330 0.2135 -0.0867 -0.1830 0.0186 0.5032 -0.0009 57 N2 2pz -0.0077 -0.1845 0.0385 0.0278 0.1318 0.3324 -0.0499 0.2493 0.4213 0.1549 58 N2 2pz 0.0099 0.0804 -0.1608 0.0069 -0.1590 0.0878 0.0561 0.2518 -0.1293 0.2458 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0109 0.0026 0.1853 0.0094 -0.0926 0.0159 -0.0026 -0.0002 0.0263 -0.0019 2 FE 1s -0.0635 0.0161 1.2008 0.0634 -0.6887 -0.0994 0.0207 0.0019 -0.0593 0.0000 3 FE 1s 0.0849 -0.0264 -2.0935 -0.1183 1.1462 0.1019 -0.0244 -0.0034 0.0859 0.0009 4 FE 1s -0.4196 0.1032 2.4415 0.1218 0.2658 0.7193 -0.0627 -0.0074 0.9847 -0.1023 5 FE 1s 0.1906 -0.0363 0.4075 0.0435 0.0887 1.9928 -0.3047 -0.0172 1.8371 -0.1163 6 FE 1s -0.0009 -0.0001 -0.0301 -0.0021 -0.1451 -0.9025 0.1355 0.0096 -0.5854 0.0395 7 FE 2px -0.0060 0.0038 0.0002 -0.0172 -0.0003 -0.0071 -0.0292 -0.0664 -0.0056 -0.0483 8 FE 2px 0.1617 0.1597 -0.0129 0.1209 0.0010 -0.0007 0.0072 0.0259 -0.0024 -0.0070 9 FE 2px -0.2806 -0.3787 0.0247 -0.2667 -0.0018 -0.0071 -0.0467 -0.1155 -0.0026 -0.0535 10 FE 2px 0.4105 1.3233 -0.0418 0.3960 -0.0007 -0.0507 -0.3266 0.5776 -0.0177 -0.4465 11 FE 2px 0.4718 1.0555 0.0504 -0.8277 0.0155 0.1832 1.0359 -0.1253 0.0114 0.3600 12 FE 2pz 0.0001 0.0003 0.0069 0.0011 0.0043 0.1289 -0.0217 -0.0007 0.1252 -0.0074 13 FE 2pz -0.0018 0.0023 -0.2063 -0.0101 0.0605 -0.1027 0.0150 0.0011 0.0061 0.0004 14 FE 2pz 0.0055 -0.0017 0.6203 0.0351 -0.2313 0.3544 -0.0548 -0.0024 0.1288 -0.0094 15 FE 2pz 0.0510 -0.0302 -2.9342 -0.1866 0.3425 -2.0163 0.3063 0.0113 -1.1861 0.0837 16 FE 2pz -0.0475 -0.0062 -0.5804 -0.0454 1.1892 2.4374 -0.4023 -0.0289 0.9314 -0.0451 17 FE 3d0 -0.0011 0.0026 0.0377 0.0005 -0.1374 0.0254 -0.0033 -0.0004 0.0212 -0.0015 18 FE 3d0 0.0009 -0.0066 -0.1869 -0.0068 0.7315 -0.1453 0.0200 0.0024 -0.0758 0.0056 19 FE 3d0 0.0201 0.0288 1.6030 0.1056 -4.9737 1.2786 -0.2057 -0.0249 -0.0799 -0.0041 20 FE 3d1+ -0.0887 -0.0808 -0.0025 0.0439 0.0011 0.0076 0.0448 -0.0063 -0.0013 -0.0049 21 FE 3d1+ 0.3897 0.3022 0.0057 -0.1306 -0.0043 -0.0398 -0.2277 0.0008 0.0089 0.0706 22 FE 3d1+ 0.2117 -2.4434 -0.0210 0.5636 -0.0039 0.0444 0.2613 0.5608 -0.0228 -0.1723 23 FE 3d2+ -0.0283 -0.1506 -0.0067 0.1146 0.0009 -0.0057 -0.0285 -0.0336 0.0002 -0.0019 24 FE 3d2+ 0.0010 0.6713 0.0347 -0.6119 -0.0005 0.0274 0.1428 0.1540 -0.0063 -0.0513 25 FE 3d2+ 0.7652 -2.1135 -0.2008 3.4993 0.0016 -0.0006 -0.0565 0.2935 0.1007 1.2823 26 FE 4f0 -0.0007 -0.0010 0.1309 0.0083 0.0073 0.0240 -0.0051 -0.0006 0.0076 -0.0005 27 FE 4f1+ -0.0139 0.0183 -0.0014 0.0259 0.0007 -0.0017 -0.0173 0.0265 0.0011 -0.0010 28 FE 4f2+ 0.0005 -0.0762 0.0053 -0.0174 -0.0008 0.0001 -0.0088 0.0239 0.0000 -0.0123 29 FE 4f3+ 0.0050 -0.0028 0.1422 0.0093 -0.0621 0.0115 -0.0026 0.0012 -0.0053 0.0002 30 H1 1s 0.0263 -0.0846 -0.2596 0.3492 0.3433 -0.0727 -0.4309 -0.0236 0.1286 -0.3436 31 H1 1s 0.3994 0.5072 -0.2041 -0.3605 -0.0730 -0.3313 2.0355 0.1032 -0.6975 2.0171 32 H2 1s -0.0367 0.0894 -0.4476 -0.3929 0.7020 0.0687 0.4431 0.0236 0.2854 0.3114 33 H2 1s -0.2027 -0.6068 -0.4756 0.2898 -0.1940 -1.6146 -1.7946 -0.0853 -1.6076 -1.8322 34 O1 1s -0.0820 -0.5881 -0.7951 -0.6747 -0.0661 0.0809 -0.0978 -0.0136 -0.0358 -0.2474 35 O1 1s -0.2692 -1.4594 -1.8093 -1.5316 0.1257 0.1268 -0.5065 -0.0404 -0.0053 -0.9912 36 O1 2px 0.0982 0.0040 -0.2263 0.0643 0.1162 -0.0573 -0.0096 0.0137 -0.0099 0.0214 37 O1 2px -0.3991 0.1490 1.2837 -0.2126 -0.7249 0.3622 -0.0740 -0.0333 0.1272 -0.2457 38 O1 2px -0.4804 -0.4329 0.1674 -0.0869 -0.3328 0.5975 -2.4614 0.0336 0.6653 -2.4365 39 O23 1s -0.0034 0.6162 -1.7198 0.5246 -0.1239 0.2084 0.0586 0.0019 -0.0184 0.2529 40 O23 1s 0.0911 1.5117 -3.9106 1.1877 0.2791 0.5023 0.4242 0.0139 0.1742 0.9779 41 O23 2px -0.3292 0.0936 0.2067 0.2402 -0.1167 0.0583 0.0166 -0.0272 0.0131 0.0302 42 O23 2px 0.9188 -0.4659 -1.2286 -0.6392 0.7262 -0.3835 -0.0762 0.1915 -0.1485 -0.1662 43 O23 2px -1.2227 -2.6754 -0.3349 2.9363 0.2914 -1.2433 -1.4400 -0.2168 -0.7698 -0.7358 44 O23 2py 0.2851 -0.0293 0.3819 -0.0055 -0.2039 0.0861 -0.0463 0.0325 0.0201 0.0058 45 O23 2py -0.9015 0.3574 -2.1840 -0.1856 1.2646 -0.6152 0.1367 -0.1480 -0.2502 -0.1523 46 O23 2py 0.4314 0.9677 -0.2018 -1.8133 0.5211 -1.9973 -1.5282 0.2123 -1.4327 -2.1642 47 N1 1s 0.0085 -0.0104 0.0524 -0.0553 0.0826 0.9409 -1.0133 -0.3804 -0.9438 0.8571 48 N1 2px -0.6141 -0.5800 -0.2276 -0.8237 -0.1478 0.0825 -0.0904 0.7562 0.0285 0.1628 49 N1 2px -0.8624 0.6335 0.1423 -1.3143 -0.7302 -0.1160 -0.0614 -1.2289 -0.2209 -0.3862 50 N1 2py 0.6653 0.0198 -0.4920 0.1340 -0.2490 0.1417 0.0837 -0.8256 0.0045 0.0070 51 N1 2py 0.9290 -0.7812 0.0391 1.2509 -1.2643 -0.1700 -0.3364 1.2731 -0.2589 0.2436 52 N1 2pz -0.3724 0.3497 0.5862 0.1995 0.5247 0.1470 -0.3166 0.4172 -0.5131 0.1549 53 N1 2pz -0.4948 0.6483 0.2628 0.2038 1.5629 -1.2775 0.3430 -0.6692 0.5756 -0.2405 54 N2 1s 0.0059 0.0089 0.0228 0.0630 0.0471 0.6784 0.7126 0.3664 -0.5819 -0.7599 55 N2 2px 0.2347 -0.2523 0.2969 -0.2496 0.1438 -0.0678 0.0557 -0.3369 0.0067 0.0846 56 N2 2px 0.3888 -0.3686 -0.0974 0.4178 0.7224 0.0092 -0.3495 0.4984 0.1618 -0.0042 57 N2 2pz 0.3403 -0.3293 0.3122 -0.1500 0.2611 0.1395 0.2320 -0.4253 -0.2676 -0.1074 58 N2 2pz 0.4494 -0.6337 0.1492 -0.1792 0.7798 -0.6600 0.0246 0.7110 0.2950 0.1844 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0398 -0.0035 -0.0761 0.0010 -0.0057 0.0051 2.4267 -0.1055 2 FE 1s 0.1275 -0.0008 0.0349 0.0105 -0.0595 0.0021 2.4880 -0.1200 3 FE 1s -0.3205 -0.0009 -0.1601 -0.0182 0.1017 0.0019 -1.5563 0.0971 4 FE 1s 2.1749 0.0317 2.0180 0.0387 -0.1770 -0.0081 1.3389 -0.2498 5 FE 1s -1.0608 0.0019 0.7917 0.0774 -0.4771 0.0067 -0.5269 -1.9092 6 FE 1s 0.2446 0.0005 -0.2903 -0.0265 0.1660 -0.0048 0.1188 1.9305 7 FE 2px -0.0013 -0.1088 0.0002 1.6770 0.2656 0.4623 -0.0012 0.0000 8 FE 2px -0.0008 -0.0234 -0.0008 1.1408 0.1807 0.3281 -0.0009 0.0001 9 FE 2px 0.0010 -0.0960 0.0027 -0.6579 -0.1041 -0.2083 0.0005 -0.0006 10 FE 2px -0.0045 0.5872 -0.0147 -0.1003 -0.0341 1.4160 -0.0031 0.0056 11 FE 2px 0.0023 0.2285 -0.0273 1.0395 0.2147 -3.6161 0.0076 -0.0062 12 FE 2pz -0.0265 -0.0025 0.0503 -0.2806 1.7351 0.0218 -0.0154 0.0056 13 FE 2pz -0.0321 0.0004 0.0115 -0.1953 1.2078 0.0148 -0.0313 0.0021 14 FE 2pz 0.0724 -0.0044 0.0349 0.1205 -0.7456 -0.0080 0.0708 0.0026 15 FE 2pz -0.6607 0.0235 -0.5810 -0.0997 0.6039 -0.0015 -0.3163 -0.1787 16 FE 2pz -2.2684 -0.0667 -1.1759 0.0484 -0.3332 0.0094 -0.1733 0.2062 17 FE 3d0 0.0040 -0.0001 0.0093 -0.0001 0.0009 0.0000 -0.0005 0.0012 18 FE 3d0 0.0290 -0.0027 -0.1220 -0.0064 0.0375 0.0013 -0.0249 0.0137 19 FE 3d0 -1.6437 0.0890 2.2304 0.0662 -0.3580 -0.0222 0.2565 -0.3548 20 FE 3d1+ -0.0006 0.0023 -0.0003 -0.0033 -0.0003 -0.0091 0.0000 0.0001 21 FE 3d1+ 0.0029 -0.0375 0.0026 0.0477 0.0071 0.0245 -0.0002 -0.0011 22 FE 3d1+ -0.0080 -0.1498 0.0086 -0.1520 -0.0294 0.4205 -0.0005 0.0017 23 FE 3d2+ 0.0003 0.0015 0.0000 0.0007 0.0001 -0.0020 0.0000 -0.0001 24 FE 3d2+ -0.0014 -0.0286 0.0002 -0.0289 -0.0046 0.0211 0.0001 0.0006 25 FE 3d2+ 0.0053 1.0315 -0.0276 0.5073 0.0924 -0.9818 0.0019 -0.0016 26 FE 4f0 -0.0008 -0.0013 0.0016 0.0011 -0.0062 0.0005 0.0085 0.0032 27 FE 4f1+ -0.0005 -0.0053 0.0008 -0.0015 0.0005 0.0026 0.0000 0.0001 28 FE 4f2+ 0.0011 -0.0030 -0.0006 0.0011 0.0012 -0.0074 0.0000 -0.0001 29 FE 4f3+ -0.0128 0.0004 -0.0008 0.0017 -0.0058 -0.0004 0.0065 0.0027 30 H1 1s 0.1379 0.1478 0.1914 0.0278 -0.0114 0.0081 -0.0046 -0.0023 31 H1 1s -0.6315 -0.7166 -1.3612 0.2697 0.2186 -0.7003 -0.1365 0.0793 32 H2 1s 0.2664 -0.1297 0.4091 -0.0189 -0.0331 -0.0085 -0.0079 -0.0032 33 H2 1s -1.2152 0.6094 -2.8563 -0.3632 0.2601 0.7139 -0.2821 0.1579 34 O1 1s -0.1721 -0.1813 0.1441 -0.0806 -0.0126 0.1296 -0.0496 0.0288 35 O1 1s -0.3228 -0.4706 0.5311 -0.3283 -0.0197 0.4509 -0.1413 0.0616 36 O1 2px -0.0176 -0.0081 -0.0162 0.0349 0.0023 -0.0057 -0.0157 -0.0057 37 O1 2px 0.1491 0.1239 0.2458 -0.1182 -0.0905 0.0949 0.1556 0.0216 38 O1 2px 0.2640 0.4166 1.5320 -0.8117 -0.3996 2.5321 0.1729 -0.2963 39 O23 1s -0.3472 0.2054 0.2760 0.0813 0.0179 -0.1348 -0.0985 0.0587 40 O23 1s -0.6543 0.5446 1.0378 0.3154 0.1332 -0.4624 -0.2793 0.1257 41 O23 2px 0.0175 0.0148 0.0166 0.0052 0.0037 0.0412 0.0156 0.0056 42 O23 2px -0.1484 -0.0437 -0.2537 -0.0079 0.0719 -0.2518 -0.1553 -0.0210 43 O23 2px -0.2392 0.9241 -1.5900 -0.8418 0.0636 2.7049 -0.1864 0.3030 44 O23 2py 0.0298 -0.0186 0.0303 0.0362 0.0120 -0.0307 0.0271 0.0092 45 O23 2py -0.2551 0.1613 -0.4470 -0.1758 0.0903 0.2605 -0.2701 -0.0338 46 O23 2py -0.4293 -0.1880 -2.7110 -0.5979 0.2925 1.3825 -0.3158 0.5183 47 N1 1s 0.6875 0.0864 0.0609 0.0394 -0.0303 -0.1748 0.0205 0.1605 48 N1 2px 0.2580 0.8929 -0.1471 0.1251 0.0367 -0.1562 0.0059 0.0460 49 N1 2px -0.5897 -2.1905 0.5573 -0.6045 -0.1196 1.1293 0.0634 -0.2841 50 N1 2py 0.4358 -0.1218 -0.1923 -0.0408 0.0173 0.0512 0.0093 0.0794 51 N1 2py -1.0022 0.5181 0.8048 0.1688 0.0146 -0.0438 0.1138 -0.4909 52 N1 2pz -0.7168 -0.4079 0.3349 0.0299 0.0116 -0.1253 0.0070 0.0364 53 N1 2pz 2.6734 0.8417 -1.2521 -0.1772 0.1472 0.6943 0.0479 -0.1683 54 N2 1s 0.3281 -0.0847 0.0303 -0.0313 -0.0243 0.1758 0.0104 0.0831 55 N2 2px -0.2468 0.3625 0.0984 0.0350 -0.0074 -0.0372 -0.0055 -0.0452 56 N2 2px 0.5697 -0.7260 -0.4361 -0.1650 -0.0282 0.5441 -0.0668 0.2834 57 N2 2pz -0.3549 0.4425 0.1411 -0.0305 -0.0023 0.1212 0.0032 0.0198 58 N2 2pz 1.3274 -0.9379 -0.5724 0.1292 0.1191 -0.6746 0.0260 -0.0891 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9914 1.9891 1.9853 1.9786 1.9779 1.9737 1.0064 0.9871 0.0202 0.0178 1 FE 2py 0.0566 -0.1128 -0.0940 0.0137 0.0001 0.0216 0.0010 0.0024 -0.0275 0.0049 2 FE 2py 0.3710 -0.7459 -0.6297 0.0931 0.0006 0.1484 0.0071 0.0173 -0.2241 0.0416 3 FE 2py 0.2047 -0.3679 -0.3577 0.0309 0.0003 0.0613 -0.0106 -0.0063 0.0810 0.0018 4 FE 2py 0.0686 -0.0522 0.1130 -0.0230 -0.0007 -0.0533 0.0164 -0.0074 0.3325 -0.1361 5 FE 2py 0.0360 -0.1560 0.2576 0.0544 0.0005 0.0112 0.0535 0.0442 -0.0833 0.0034 6 FE 3d2- -0.0151 -0.0345 0.0365 -0.0665 -0.0003 0.0620 -1.2039 0.4055 -0.1819 -0.0214 7 FE 3d2- -0.0077 -0.0402 0.0492 -0.0507 -0.0004 0.0347 -0.3135 0.1144 0.1850 -0.0087 8 FE 3d2- 0.0163 -0.1142 0.1890 0.0357 -0.0006 0.0594 0.0928 0.0641 -0.0476 0.0701 9 FE 3d1- -0.0359 -0.0477 0.0580 0.0605 -0.0003 0.1140 -0.4297 -1.1996 0.1545 0.0776 10 FE 3d1- -0.0232 -0.0623 0.0820 0.0507 0.0000 0.0610 -0.1018 -0.3108 -0.1139 -0.1406 11 FE 3d1- 0.0234 -0.1008 0.1686 0.0487 0.0008 0.0372 0.0612 0.0671 -0.1557 0.0535 12 FE 4f3- -0.0008 0.0015 0.0018 -0.0001 -0.0035 -0.0002 0.0001 0.0001 -0.0017 0.0006 13 FE 4f2- 0.0028 -0.0017 -0.0002 0.0036 -0.0001 -0.0026 -0.0012 -0.0002 -0.0093 -0.0027 14 FE 4f1- 0.0014 0.0001 0.0004 -0.0009 0.0000 -0.0033 -0.0004 0.0000 0.0041 0.0008 15 H2 1s -0.1130 -0.1126 0.0166 -0.0087 0.0009 -0.3432 -0.0356 -0.0453 0.0272 -0.5846 16 H2 1s -0.0271 0.0739 -0.1524 -0.0187 0.0002 -0.1532 -0.0707 -0.0647 0.0918 -0.6942 17 O1 2py 0.0327 -0.0231 0.0129 -0.4661 -0.3588 0.0364 0.0458 -0.0630 -0.6601 -0.1364 18 O1 2py 0.0233 -0.0116 -0.0050 -0.3905 -0.3036 0.0334 0.0392 -0.0618 0.3935 0.1032 19 O1 2py -0.0181 0.0920 -0.1577 -0.1018 -0.0859 -0.0067 -0.0393 -0.0418 0.1925 0.0451 20 O23 1s 0.5612 0.2810 0.0513 0.0462 0.0006 -0.0592 -0.0830 -0.0667 -0.2086 -0.3789 21 O23 1s -0.6850 -0.2489 -0.1893 -0.1296 -0.0019 0.1307 0.1284 0.0894 0.1138 0.2513 22 O23 2px -0.0445 0.0652 -0.0341 0.4152 -0.6180 0.3143 0.0074 0.1041 0.7533 -0.4481 23 O23 2px -0.0550 0.0579 -0.0494 0.3420 -0.5214 0.2566 0.0169 0.1046 -0.3964 0.0396 24 O23 2px 0.0039 -0.0067 0.0279 0.0760 -0.1468 0.0509 0.0309 0.0347 -0.1846 -0.0193 25 O23 2py -0.0124 0.0671 -0.0323 -0.2252 0.3545 0.6234 0.1048 0.0536 -0.0237 -1.0504 26 O23 2py -0.0490 0.0768 -0.0947 -0.1965 0.2989 0.5160 0.1073 0.0579 0.1149 0.2771 27 O23 2py -0.0301 0.1731 -0.2673 -0.0706 0.0842 0.0765 -0.0250 -0.0234 0.0648 0.0582 28 N1 1s 0.0231 -0.1005 0.1619 0.0255 0.0001 0.0241 0.0219 0.0227 -0.0462 -0.0055 29 N1 2px -0.0598 0.2509 -0.4157 -0.0641 -0.0048 -0.0592 -0.0733 -0.0599 0.1044 0.0062 30 N1 2px -0.0581 0.2603 -0.4288 -0.0561 0.0028 -0.0697 -0.1055 -0.0970 0.0661 -0.0617 31 N1 2py -0.1009 0.4287 -0.7094 -0.1052 0.0025 -0.1031 -0.1183 -0.1129 0.1676 0.0023 32 N1 2py -0.1371 0.5240 -0.8742 -0.1234 -0.0019 -0.1136 -0.2028 -0.1796 0.1282 -0.0704 33 N1 2pz -0.0858 0.3573 -0.5910 -0.0767 0.0000 -0.0849 -0.0962 -0.0958 0.1033 -0.0030 34 N1 2pz -0.0939 0.3888 -0.6459 -0.1182 -0.0007 -0.0889 -0.1550 -0.1363 0.1983 -0.0580 35 N2 2py 0.0013 -0.0028 0.0051 0.0028 -0.0027 -0.0003 0.0043 -0.0046 -0.0064 -0.0041 36 N2 2py -0.0184 0.0370 -0.0662 -0.0133 0.0012 0.0036 -0.0102 -0.0057 0.0067 0.0186 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0130 0.0100 0.0077 0.0057 0.0036 0.0026 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0001 0.0718 -0.0335 0.0565 0.0219 -0.1271 0.0044 -0.0128 -0.0094 0.0482 2 FE 2py -0.0007 0.6289 -0.3011 0.5357 0.2218 -1.4027 0.0693 -0.1462 -0.1133 0.6614 3 FE 2py 0.0005 -0.3935 0.2479 -0.4726 -0.2262 1.7343 -0.0643 0.1880 0.1559 -0.9520 4 FE 2py 0.0013 -0.8789 0.4131 -0.5380 0.5466 -0.6227 -0.4762 0.3950 -0.1065 0.5826 5 FE 2py 0.0023 -0.1059 -0.2218 0.0310 -0.3706 -0.0638 0.0065 -0.0658 -0.0423 0.0997 6 FE 3d2- -0.0004 -0.3906 0.0062 0.6654 0.0970 0.1798 0.0097 -0.0183 0.0030 0.1003 7 FE 3d2- 0.0010 0.6036 0.1173 -1.4722 -0.0557 -0.5565 0.0348 -0.0382 -0.0216 -0.2335 8 FE 3d2- 0.0015 0.2693 -0.2731 0.1029 0.0005 0.3529 0.0679 -0.1359 0.0051 0.6911 9 FE 3d1- 0.0006 -0.0942 -0.7441 -0.0491 -0.0068 0.1034 -0.0507 0.0675 0.0099 0.0260 10 FE 3d1- -0.0012 0.1676 1.5092 -0.0846 0.3040 -0.4101 0.2536 -0.3332 -0.0390 0.0558 11 FE 3d1- -0.0021 0.0436 -0.0303 0.1148 -0.0884 0.3504 0.1495 -0.1903 0.0201 0.5522 12 FE 4f3- -0.0214 0.0099 -0.0049 0.0114 0.0055 -0.0546 -0.7059 -0.6703 1.0214 -0.0377 13 FE 4f2- 0.0008 -0.0222 0.0023 -0.0339 0.0090 -0.0294 1.1670 -0.1606 0.6879 -0.1887 14 FE 4f1- -0.0003 -0.0023 -0.0263 -0.0146 0.0178 0.0147 0.1074 -1.1215 -0.6804 -0.4288 15 H2 1s 0.0000 0.1273 0.0655 0.2080 -0.0590 -0.3624 -0.1892 0.3876 0.0538 -1.1712 16 H2 1s -0.0007 0.1131 0.0551 0.1440 0.0332 -0.3287 -0.2453 0.4759 0.0995 -0.7052 17 O1 2py 0.5414 -0.1840 -0.0779 -0.2589 -0.0167 -0.0922 -0.0233 0.0115 0.0011 0.0229 18 O1 2py -0.5099 0.1986 0.1661 0.4596 0.0274 0.2197 0.0654 -0.0623 0.0042 -0.0469 19 O1 2py -0.3288 0.1374 0.1887 0.1750 0.1202 0.0026 0.1110 0.0301 0.0094 -0.3065 20 O23 1s 0.0004 1.0070 0.2529 0.1963 -0.5336 1.1397 -0.2410 0.1550 -0.0271 0.4542 21 O23 1s 0.0014 0.0973 -0.0479 0.1703 -0.4654 1.1328 -0.5070 0.3422 -0.1040 0.6761 22 O23 2px 0.9304 0.0056 -0.0920 0.2148 0.0757 0.0725 0.0895 -0.1446 -0.0042 0.2127 23 O23 2px -0.8789 -0.0875 -0.1984 -0.2070 -0.1698 -0.2029 -0.3480 0.5232 0.0468 -0.7099 24 O23 2px -0.5608 0.0471 -0.1339 -0.0484 0.0002 0.0973 -0.0417 0.1573 -0.0593 0.0859 25 O23 2py -0.5371 -0.3615 -0.3182 -0.1529 0.0969 -0.0569 0.1319 -0.2069 -0.0323 0.4152 26 O23 2py 0.5077 0.2498 -0.0087 0.5698 -0.2386 0.0857 -0.4874 0.7715 0.0989 -1.3245 27 O23 2py 0.3217 0.3555 0.1498 0.2634 0.2440 0.1625 -0.0148 0.1655 0.1812 -0.4717 28 N1 1s 0.0001 0.0765 -0.0578 0.0030 0.3465 0.0624 -0.0123 0.0268 0.0053 -0.0994 29 N1 2px -0.0185 -0.0965 0.1389 -0.1072 -0.5548 -0.1610 0.0276 -0.0503 -0.0073 0.1406 30 N1 2px 0.0106 -0.1102 0.4280 -0.3362 0.9730 -0.0382 -0.0954 0.0883 0.0642 -0.1473 31 N1 2py 0.0102 -0.2301 0.3028 -0.1059 -0.9676 -0.3015 0.0348 -0.0896 -0.0297 0.2976 32 N1 2py -0.0072 0.1343 0.6541 -0.5242 1.7318 0.0838 -0.0544 0.1205 -0.0097 -0.2066 33 N1 2pz -0.0001 -0.1885 0.2606 -0.0745 -0.7711 -0.2056 0.0477 -0.1067 -0.0294 0.2841 34 N1 2pz -0.0001 0.0465 0.5033 -0.4733 1.4032 -0.0515 -0.1077 0.0696 -0.0424 -0.0995 35 N2 2py -0.0106 -0.0324 0.0311 0.0390 -0.0038 -0.0113 -0.0052 -0.0014 -0.0063 0.0266 36 N2 2py 0.0067 0.1616 -0.0440 0.0276 0.0245 0.0715 0.0063 -0.0640 0.0153 0.0204 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0046 0.0007 -0.0007 0.0008 0.0059 -0.0002 0.0049 -0.0043 -0.0166 0.0027 2 FE 2py -0.1466 0.0997 -0.0558 0.0162 0.1371 0.0151 -0.1688 -0.1650 0.1337 0.0130 3 FE 2py 0.2619 -0.2232 0.0413 -0.0329 -0.2797 -0.0293 0.2944 0.3862 -0.2909 -0.0217 4 FE 2py -2.1318 1.4220 0.8069 -0.0314 0.0073 0.0808 -0.3059 -1.3095 0.3989 0.4514 5 FE 2py 0.1389 0.1325 -0.1247 -0.0541 -0.0976 0.0971 -0.4885 -1.0995 -0.7677 -0.8113 6 FE 3d2- -0.0811 -0.0220 0.1470 -0.0101 -0.0407 0.0124 -0.0129 -0.1438 -0.1094 -0.0123 7 FE 3d2- 0.5574 -0.0084 -0.6864 0.0585 0.2733 -0.0492 -0.0683 0.6527 0.6051 0.0797 8 FE 3d2- -0.3310 -0.9460 1.7174 -0.1353 -0.5751 0.1203 0.8633 -2.1132 -3.5053 -0.3749 9 FE 3d1- -0.3327 0.0199 0.0251 -0.0081 -0.0657 -0.0093 0.0911 0.0735 0.0323 -0.0378 10 FE 3d1- 1.5517 -0.2531 -0.3034 0.0678 0.4948 0.0351 -0.4436 -0.2931 -0.0785 0.2063 11 FE 3d1- -0.7597 -0.9343 -0.9590 -0.1193 -1.0441 -0.0968 -0.1817 2.4164 0.4844 -0.0191 12 FE 4f3- -0.0132 0.0072 -0.0022 0.0067 -0.0002 -0.0569 -0.0041 -0.0063 0.0006 -0.0011 13 FE 4f2- -0.2649 0.1765 0.0254 -0.0004 0.0086 -0.0010 0.0049 -0.0758 0.0188 -0.0171 14 FE 4f1- -0.2412 0.1115 0.1187 -0.0041 -0.0264 0.0011 0.0225 -0.0154 0.0251 0.0248 15 H2 1s -0.7441 -0.8915 -0.2544 -0.0215 -0.0735 0.0154 0.0091 -0.2005 -0.6320 -0.6188 16 H2 1s 0.1117 2.1642 1.3570 -0.2366 -1.7529 -0.0699 0.9447 1.1170 0.4584 2.6294 17 O1 2py -0.0238 -0.1089 0.2728 0.1896 0.0818 -0.1938 0.2263 -0.0558 0.1143 -0.0333 18 O1 2py 0.1241 0.1770 -0.7735 -0.4659 -0.2402 0.5192 -0.6708 0.3352 -0.2488 0.1473 19 O1 2py 0.3089 -0.3592 -0.2589 0.8667 0.0941 -1.4277 0.5985 1.5933 1.9280 0.1653 20 O23 1s -1.5054 0.6827 0.2631 0.1567 1.1065 0.0236 -0.1701 -1.0496 1.1232 -0.0417 21 O23 1s -2.5376 1.4564 0.3437 0.3673 2.6369 0.0710 -0.5733 -2.6034 2.5759 -0.4688 22 O23 2px 0.2033 -0.1599 -0.3993 0.3037 0.0794 -0.2944 -0.3542 -0.0022 -0.0229 0.0610 23 O23 2px -1.0289 0.5799 1.3066 -0.7672 -0.3467 0.8053 1.1381 -0.2815 -0.0715 -0.1749 24 O23 2px -0.4964 0.0146 0.7208 1.2070 -0.8431 -2.0928 -0.3534 -1.1443 -1.8531 1.4497 25 O23 2py 0.3037 -0.4883 -0.1591 -0.0943 0.4877 0.1753 -0.0681 -0.0438 0.2028 0.0390 26 O23 2py -1.5307 1.3428 0.7536 0.1723 -1.5413 -0.4727 0.3825 -0.0099 -0.6600 -0.0083 27 O23 2py -0.2581 -0.6543 0.6289 -0.7895 -0.3484 1.1334 1.2056 1.6787 0.7469 2.8471 28 N1 1s 0.0555 0.0027 -0.0401 0.0035 0.0188 -0.0018 0.0107 0.0156 -0.1206 1.1191 29 N1 2px -0.0305 -0.2904 0.4396 0.7598 -0.4343 0.7463 -0.5700 -0.0087 0.1692 -0.4416 30 N1 2px -0.2323 0.2987 -0.3218 0.4825 -0.0844 0.8083 -0.8759 0.8161 1.2508 0.9060 31 N1 2py -0.1611 -0.0402 0.3068 -0.4097 0.4262 -0.4076 -0.2085 0.5090 -0.6266 -0.1002 32 N1 2py 0.1107 0.4251 0.1038 -0.1383 0.8771 -0.4750 -0.3334 0.2588 0.1259 0.4854 33 N1 2pz -0.0455 -0.1949 -0.5582 -0.0994 -0.6092 -0.0178 0.6936 -0.5700 0.2717 0.7465 34 N1 2pz 0.0726 0.3535 -0.0855 0.0276 0.2258 -0.0201 0.8278 -1.0698 0.3405 -0.7714 35 N2 2py -0.0579 0.2376 -0.2483 0.5571 0.3873 0.3412 0.4531 0.2879 -0.4577 0.3258 36 N2 2py 0.2484 -0.0377 0.3029 0.3444 0.4116 0.4474 0.6731 -0.5271 -1.0059 -0.5337 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0736 -0.0021 0.0605 0.1033 1.7315 0.3139 2 FE 2py -0.0214 0.0002 0.0102 0.0195 1.1794 0.2273 3 FE 2py 0.1145 -0.0037 0.0594 0.0991 -0.6821 -0.1506 4 FE 2py -0.4588 -0.0156 0.4131 -0.5841 0.0089 1.4534 5 FE 2py -0.2187 0.0191 -0.3339 -0.2802 0.7541 -3.7420 6 FE 3d2- -0.0370 -0.0005 -0.0007 0.0022 -0.0007 0.0014 7 FE 3d2- 0.1955 0.0050 -0.0473 -0.0286 0.0266 -0.0180 8 FE 3d2- 0.0978 -0.0711 1.2729 1.0372 -0.4265 1.0175 9 FE 3d1- -0.0125 -0.0001 0.0059 -0.0038 -0.0044 -0.0073 10 FE 3d1- 0.1045 0.0028 -0.0634 0.0422 0.0499 0.0211 11 FE 3d1- -0.6452 -0.0049 0.1172 0.1505 -0.1136 0.4234 12 FE 4f3- 0.0004 0.0371 0.0005 -0.0006 -0.0012 -0.0007 13 FE 4f2- 0.0180 0.0007 -0.0119 -0.0037 -0.0005 0.0072 14 FE 4f1- -0.0188 0.0000 0.0007 0.0029 -0.0033 0.0035 15 H2 1s -0.3103 0.0227 -0.6309 0.2485 -0.0299 -0.0577 16 H2 1s 1.2695 -0.1405 3.5976 -1.1841 -0.4928 1.4851 17 O1 2py 0.0105 -0.0083 -0.0165 -0.0117 -0.0048 0.0277 18 O1 2py -0.0870 -0.0163 0.0480 0.0630 0.0284 -0.1971 19 O1 2py 0.2819 0.4131 -0.2486 -0.4911 -0.1746 0.9855 20 O23 1s -0.0164 0.0220 -0.4197 -0.3316 0.1195 -0.2319 21 O23 1s -0.1984 0.0825 -1.7182 -0.8658 0.5053 -0.8558 22 O23 2px -0.0048 -0.0141 0.0005 0.0170 0.0330 -0.0281 23 O23 2px 0.0715 -0.0366 0.1516 -0.1609 -0.1322 0.2629 24 O23 2px 0.3706 0.5863 2.4185 0.1190 -0.4519 1.5429 25 O23 2py 0.0121 0.0105 -0.0316 0.0058 0.0475 0.0077 26 O23 2py -0.0490 -0.0007 0.3674 -0.1512 -0.1724 0.0588 27 O23 2py 1.2076 -0.5445 3.5795 -0.7886 -1.1303 4.6454 28 N1 1s 1.2891 0.0578 -1.2069 -0.1358 0.0214 -0.2695 29 N1 2px 0.6971 1.0082 0.0573 0.1206 -0.0328 0.0516 30 N1 2px -0.9867 -1.7567 -0.3293 -0.4919 0.1585 -0.0314 31 N1 2py 0.1877 -0.5728 -0.1894 -0.7753 0.0756 -0.1041 32 N1 2py -0.0796 1.0125 0.1749 1.6922 -0.3262 1.1288 33 N1 2pz -0.4569 0.0058 -0.1854 0.7385 0.0352 -0.2113 34 N1 2pz 0.9715 -0.0100 0.3224 -1.5448 -0.1601 1.2081 35 N2 2py -0.5135 0.5883 -0.0719 -0.4852 0.0651 -0.0934 36 N2 2py 0.8211 -1.0464 0.2422 1.2584 -0.2978 0.5858 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9904 1.9894 1.9867 1.9855 1.9744 1.9726 1.0918 1.0005 0.9010 1 FE 1s -0.5925 -0.0294 -0.0738 0.0276 -0.1336 0.0139 -0.0994 -0.0004 0.0006 0.0071 2 FE 1s -1.0465 -0.0544 -0.1382 0.0527 -0.2592 0.0280 -0.1995 -0.0014 0.0012 0.0125 3 FE 1s -0.6847 -0.0445 -0.1134 0.0417 -0.2045 0.0245 -0.1728 0.0001 0.0016 0.0313 4 FE 1s -0.0333 -0.0358 -0.0933 0.0306 -0.1243 -0.0777 0.5247 0.0045 -0.0089 -0.1679 5 FE 1s -0.0384 0.1730 0.4459 -0.1435 0.6457 0.1213 -0.8871 -0.0070 0.0028 0.0888 6 FE 1s 0.0169 -0.0179 -0.0519 0.0205 -0.1093 -0.0031 0.0139 0.0000 -0.0004 -0.0079 7 FE 2px 0.0002 -0.1178 0.0457 -0.0876 -0.0187 -0.0370 -0.0049 0.0027 -0.0011 0.0000 8 FE 2px 0.0014 -0.7782 0.3006 -0.5857 -0.1241 -0.2538 -0.0338 0.0196 -0.0077 0.0002 9 FE 2px 0.0007 -0.4014 0.1527 -0.3289 -0.0674 -0.1102 -0.0147 -0.0087 -0.0025 0.0001 10 FE 2px -0.0002 -0.0115 0.0032 -0.0337 -0.0060 0.2097 0.0326 -0.0928 0.0170 -0.0005 11 FE 2px 0.0014 -0.1930 0.1199 0.3714 0.0469 0.0060 0.0000 0.1033 -0.0072 -0.0001 12 FE 2pz -0.0025 0.0577 0.1185 0.0025 -0.0852 -0.0046 0.0238 0.0000 0.0000 0.0005 13 FE 2pz -0.0164 0.3818 0.7825 0.0176 -0.5700 -0.0311 0.1629 -0.0001 -0.0002 0.0031 14 FE 2pz -0.0011 0.1919 0.3854 0.0201 -0.3534 -0.0175 0.0967 0.0000 -0.0003 -0.0072 15 FE 2pz -0.0670 0.1078 0.3019 -0.1098 0.5606 0.0552 -0.3602 -0.0018 0.0072 0.1489 16 FE 2pz -0.0403 0.0251 0.0776 -0.0334 0.1909 -0.0109 0.0939 0.0012 0.0005 0.0070 17 FE 3d0 0.0014 0.0067 0.0159 -0.0048 0.0130 0.0173 -0.1055 0.0008 -0.0494 -1.2681 18 FE 3d0 0.0021 0.0021 0.0029 0.0010 -0.0120 0.0059 -0.0385 0.0003 -0.0134 -0.3757 19 FE 3d0 0.0559 -0.0884 -0.2455 0.0894 -0.4524 -0.0397 0.2600 0.0015 -0.0026 -0.0710 20 FE 3d1+ -0.0002 -0.0354 0.0225 0.0877 0.0115 -0.0968 -0.0141 -1.0999 -0.6343 0.0230 21 FE 3d1+ 0.0013 -0.0462 0.0298 0.0989 0.0145 -0.0569 -0.0070 -0.2938 -0.1842 0.0073 22 FE 3d1+ 0.0012 -0.1848 0.1154 0.3689 0.0464 -0.0786 -0.0134 0.2047 -0.0039 0.0003 23 FE 3d2+ 0.0001 0.0181 -0.0129 -0.0649 -0.0094 0.1311 0.0176 0.6391 -1.0870 0.0420 24 FE 3d2+ -0.0010 0.0274 -0.0188 -0.0704 -0.0111 0.0712 0.0089 0.1593 -0.2983 0.0130 25 FE 3d2+ 0.0002 -0.0205 0.0119 0.0289 0.0030 0.0558 0.0086 -0.0208 0.0215 -0.0003 26 FE 4f0 0.0002 -0.0008 -0.0008 0.0013 -0.0001 -0.0006 0.0036 0.0002 0.0000 -0.0009 27 FE 4f1+ 0.0001 -0.0014 0.0019 -0.0008 -0.0017 -0.0014 0.0001 -0.0001 -0.0002 0.0000 28 FE 4f2+ -0.0001 0.0019 0.0001 -0.0004 0.0005 -0.0026 -0.0005 0.0009 -0.0006 0.0001 29 FE 4f3+ 0.0000 -0.0007 -0.0017 0.0001 0.0002 -0.0004 0.0033 0.0000 0.0000 -0.0007 30 O1 2pz -0.0193 -0.0590 -0.0032 -0.0405 0.0080 0.4069 0.3824 -0.1042 0.0446 -0.0545 31 O1 2pz -0.0149 -0.0655 0.0078 -0.0028 0.0109 0.3344 0.3128 -0.0974 0.0411 -0.0443 32 O1 2pz 0.0331 0.0226 -0.2149 -0.1199 -0.3030 0.0299 0.2160 -0.0742 0.0009 -0.0388 33 O23 2pz -0.0381 0.0268 -0.0692 0.0402 0.0469 -0.5462 0.5649 0.1055 -0.0516 -0.1052 34 O23 2pz -0.0302 0.0391 -0.0673 0.0017 0.0346 -0.4478 0.4604 0.0977 -0.0463 -0.0843 35 O23 2pz 0.0682 -0.2018 -0.2724 0.2893 -0.5370 -0.1178 0.4016 0.0770 -0.0049 -0.0771 36 N1 1s -0.0213 -0.0255 0.1019 0.0710 0.1383 0.0001 -0.0257 0.0213 -0.0014 0.0078 37 N1 2px 0.0468 0.0585 -0.2441 -0.1718 -0.3418 0.0082 0.0680 -0.0636 -0.0043 -0.0160 38 N1 2px 0.0458 0.1737 -0.3167 -0.3799 -0.3675 -0.0367 0.0852 -0.1536 0.0100 -0.0250 39 N1 2py 0.0810 0.1129 -0.4291 -0.3116 -0.5931 -0.0119 0.1136 -0.1037 0.0144 -0.0288 40 N1 2py 0.0804 0.0923 -0.4207 -0.2800 -0.5897 0.0089 0.1578 -0.1359 0.0110 -0.0430 41 N1 2pz 0.0654 0.0950 -0.3449 -0.2579 -0.4761 -0.0061 0.0795 -0.0863 0.0017 -0.0351 42 N1 2pz 0.0740 0.1156 -0.4053 -0.3168 -0.5426 0.0040 0.1407 -0.1512 0.0094 -0.0269 43 N2 1s -0.0112 0.0641 0.0036 -0.1086 0.0511 0.0055 -0.0120 -0.0214 0.0018 0.0040 44 N2 2px -0.0495 0.3116 0.0143 -0.5403 0.2519 0.0231 -0.0628 -0.1219 0.0121 0.0166 45 N2 2px -0.0493 0.3549 -0.0093 -0.6200 0.2433 0.0289 -0.0848 -0.1957 0.0172 0.0249 46 N2 2pz 0.0346 -0.2221 -0.0055 0.3855 -0.1734 -0.0117 0.0382 0.0865 -0.0035 -0.0180 47 N2 2pz 0.0394 -0.2653 -0.0028 0.4637 -0.1939 -0.0337 0.0640 0.1518 -0.0111 -0.0132 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0227 0.0173 0.0102 0.0096 0.0067 0.0051 0.0049 0.0039 0.0036 0.0034 1 FE 1s 0.2150 -0.0005 0.0175 -0.1419 0.0039 0.3691 0.0902 -0.1122 -0.0204 0.1068 2 FE 1s 0.5886 -0.0018 0.0601 -0.4349 0.0134 1.2926 0.3187 -0.4556 -0.0672 0.3916 3 FE 1s 0.1643 0.0014 -0.0176 -0.0192 -0.0020 -0.4113 -0.1100 0.3649 -0.0082 -0.1254 4 FE 1s -2.0335 -0.0041 -0.1731 1.6973 -0.0623 -3.8744 -0.9081 0.4833 0.5604 -1.9500 5 FE 1s 3.6036 -0.0035 0.2803 -5.3069 -0.1509 -4.3555 -1.0250 -3.3233 -1.5271 6.1351 6 FE 1s 0.0624 -0.0003 0.0038 -0.2286 -0.0184 -0.5924 -0.1384 -0.1891 -0.0240 0.1202 7 FE 2px 0.0001 -0.0453 -0.0154 -0.0002 0.0529 0.0259 -0.1110 0.0026 0.0454 0.0142 8 FE 2px 0.0009 -0.3760 -0.1323 -0.0007 0.4916 0.2495 -1.0756 0.0272 0.4669 0.1485 9 FE 2px -0.0009 0.1227 0.0880 -0.0044 -0.3857 -0.2383 1.0231 -0.0352 -0.5143 -0.1671 10 FE 2px -0.0014 0.9821 0.6437 0.0435 -0.9664 -0.3363 1.3802 -0.0288 -1.2496 -0.3161 11 FE 2px -0.0023 -0.0271 -0.3275 -0.0155 -0.2705 -0.1189 0.5530 0.0179 0.3072 0.0995 12 FE 2pz -0.0030 0.0003 0.0034 -0.0812 -0.0037 -0.0923 -0.0215 -0.0579 0.0016 0.0175 13 FE 2pz -0.0278 0.0030 0.0291 -0.7089 -0.0350 -0.8899 -0.2068 -0.5917 0.0149 0.1859 14 FE 2pz -0.0481 -0.0034 -0.0208 0.4875 0.0300 0.7913 0.1809 0.5397 -0.0054 -0.2232 15 FE 2pz 0.5312 0.0014 -0.0211 1.3589 0.0952 3.2755 0.7842 1.3888 0.2565 -1.2145 16 FE 2pz -0.6175 0.0006 -0.0535 1.1799 0.0483 1.4335 0.3363 0.8166 0.2456 -1.0253 17 FE 3d0 -0.1417 0.0006 0.0187 -0.3564 0.0094 0.0858 0.0210 0.7224 -0.0771 0.1371 18 FE 3d0 0.0612 -0.0009 -0.0318 0.5526 -0.0251 -0.3381 -0.0833 -1.8151 0.1929 -0.3369 19 FE 3d0 -0.6281 0.0003 -0.0359 0.3397 -0.0304 -0.9639 -0.2257 -0.1030 0.0689 -0.2415 20 FE 3d1+ -0.0034 -0.0137 -0.6387 -0.0264 -0.5087 0.0490 -0.1234 -0.0031 -0.1332 -0.0258 21 FE 3d1+ 0.0081 0.0603 1.4821 0.0640 1.0578 -0.0398 -0.0231 0.0025 0.2438 0.0397 22 FE 3d1+ -0.0012 -0.3955 -0.5483 -0.0371 0.3407 0.0279 -0.1223 -0.0009 0.2486 0.0847 23 FE 3d2+ 0.0024 -0.1413 0.4864 0.0319 -0.5563 0.0745 -0.2962 0.0162 0.1150 0.0286 24 FE 3d2+ -0.0049 0.0886 -1.0827 -0.0660 0.9275 -0.1885 0.7911 -0.0298 -0.2103 -0.0495 25 FE 3d2+ 0.0017 0.2127 0.0487 -0.0042 0.0449 -0.0369 0.1438 0.0006 -0.0680 -0.0081 26 FE 4f0 -0.0062 0.0002 0.0014 -0.0027 -0.0017 -0.0097 -0.0033 -0.1323 0.0223 -0.0354 27 FE 4f1+ 0.0000 -0.0068 -0.0023 0.0047 0.0047 -0.0006 0.0451 0.0096 0.0104 -0.0011 28 FE 4f2+ 0.0003 -0.0027 0.0051 0.0054 -0.0014 0.0006 0.0097 0.0260 -0.0257 0.0009 29 FE 4f3+ -0.0042 0.0015 0.0015 -0.0090 -0.0021 0.0283 0.0125 -0.0684 0.0118 -0.0245 30 O1 2pz 0.4410 -0.6893 0.1078 0.1922 -0.0151 -0.2698 0.2545 0.1991 -0.0428 0.0141 31 O1 2pz -0.1426 0.3913 0.1574 -0.2001 0.1325 0.6000 -0.5287 -0.3470 0.2045 0.0373 32 O1 2pz -0.5412 0.1411 0.1364 0.3728 0.2689 0.5554 -0.6643 0.0980 0.3927 -0.5608 33 O23 2pz 0.8854 0.6877 -0.1548 0.3676 0.0164 -0.3218 -0.3877 0.3969 -0.0007 0.0548 34 O23 2pz -0.2974 -0.3935 -0.0950 -0.4186 -0.1274 0.7671 0.8474 -0.7042 -0.1581 -0.0684 35 O23 2pz -1.0866 -0.1366 -0.1926 0.7144 -0.2493 0.5721 0.9216 0.1688 0.0777 -1.2599 36 N1 1s 0.0881 -0.0315 0.0000 -0.1536 0.0335 -0.0056 -0.0903 -0.0098 -0.1165 -0.3216 37 N1 2px -0.1915 0.1115 0.0576 0.2748 0.0113 -0.0243 0.1756 0.0496 0.2036 0.4912 38 N1 2px -0.2362 0.0157 0.4369 0.3165 0.0054 0.0212 -0.1613 0.1965 -0.2861 -1.0947 39 N1 2py -0.3317 0.0986 0.0815 0.4776 -0.1629 -0.0212 0.2305 0.0861 0.3331 0.8454 40 N1 2py -0.4091 0.1739 0.4457 0.5267 0.1106 0.0270 -0.2315 0.3399 -0.4486 -1.8609 41 N1 2pz -0.2443 0.0895 0.0632 0.4676 -0.0529 -0.0452 0.2245 -0.0552 0.2738 0.7036 42 N1 2pz -0.3219 0.1680 0.5031 0.2686 -0.0033 0.1744 -0.1055 0.1898 -0.4231 -1.5732 43 N2 1s 0.0435 0.0309 0.0062 -0.0748 -0.0379 -0.0276 0.0801 0.0119 0.2254 -0.0806 44 N2 2px 0.1898 0.1386 0.1221 -0.2591 -0.1510 -0.0685 0.2695 0.0101 0.7304 -0.2358 45 N2 2px 0.2430 0.1616 0.6761 -0.2667 0.0937 0.0391 -0.2750 -0.2785 -1.2749 0.6483 46 N2 2pz -0.1210 -0.0877 -0.0843 0.2238 0.0615 0.0473 -0.2169 -0.0674 -0.5099 0.1746 47 N2 2pz -0.1653 -0.1691 -0.5360 0.0969 0.0129 0.0674 0.1570 0.1557 0.9634 -0.4560 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0020 0.0019 0.0018 0.0017 0.0010 0.0006 0.0005 0.0005 1 FE 1s -0.0478 -0.1724 0.3066 0.0396 -0.2894 -0.0339 0.6965 0.0036 0.0240 0.0082 2 FE 1s -0.2040 -0.7385 1.3109 0.1618 -1.2947 -0.1495 3.4943 0.0201 0.1062 0.0397 3 FE 1s 0.1803 0.6455 -1.1263 -0.1054 1.3011 0.1437 -4.3995 -0.0292 0.0350 -0.0227 4 FE 1s 0.0823 0.1891 -0.2553 -0.1524 -0.9671 -0.0684 7.6567 0.0585 0.9257 0.2158 5 FE 1s 0.7280 3.0631 -5.8448 -1.4148 1.9646 0.3902 9.7639 0.0793 -1.8460 -0.2287 6 FE 1s 0.0828 0.2692 -0.4474 -0.0894 0.0595 0.0211 1.1471 0.0110 0.7528 0.1440 7 FE 2px -0.0204 0.0121 -0.0051 0.0098 0.0006 -0.0890 -0.0007 0.0095 0.0006 -0.0023 8 FE 2px -0.2044 0.1290 -0.0700 0.1201 0.0090 -1.1503 -0.0029 0.1230 0.0341 -0.1431 9 FE 2px 0.3058 -0.1968 0.0981 -0.1695 -0.0131 1.6679 0.0032 -0.3297 -0.0603 0.2600 10 FE 2px -0.7952 0.5491 -0.1331 0.3260 0.0169 -3.4094 0.0028 2.8657 0.2337 -1.0265 11 FE 2px -0.0420 0.0683 -0.0051 -0.0107 0.0156 -0.4567 0.0245 -0.0805 0.1177 -0.4462 12 FE 2pz -0.0119 -0.0439 0.0781 0.0185 -0.0284 -0.0057 -0.0357 0.0001 0.0007 0.0000 13 FE 2pz -0.1489 -0.5305 0.9144 0.2183 -0.3563 -0.0655 -0.5920 -0.0022 -0.0467 -0.0141 14 FE 2pz 0.1897 0.7292 -1.3042 -0.3253 0.4962 0.0883 1.1241 0.0073 0.0148 0.0132 15 FE 2pz -0.3660 -1.7577 3.5687 1.0209 -0.8892 -0.1932 -7.2272 -0.0753 0.8266 0.0746 16 FE 2pz -0.2096 -0.8261 1.5279 0.3661 -0.3831 -0.0831 -3.0781 -0.0245 -0.4458 -0.1126 17 FE 3d0 0.0377 -0.0136 0.1479 0.0680 -0.1109 -0.0053 -0.2038 -0.0028 0.1987 0.0324 18 FE 3d0 -0.0894 0.1185 -0.5864 -0.2498 0.3402 0.0231 1.0604 0.0127 -0.8167 -0.1326 19 FE 3d0 0.1489 0.4018 -0.5852 -0.1091 -0.1193 0.0158 1.5613 0.0102 2.5143 0.4644 20 FE 3d1+ -0.0181 0.0047 -0.0110 0.0202 -0.0034 -0.1338 -0.0031 0.0341 -0.0332 0.1794 21 FE 3d1+ 0.0988 -0.0499 0.0414 -0.0731 0.0057 0.5981 0.0155 -0.2255 0.1340 -0.7148 22 FE 3d1+ 0.3290 -0.2002 -0.0301 -0.0853 0.0065 0.2183 -0.0234 -2.6112 -0.5980 3.4312 23 FE 3d2+ 0.0213 -0.0218 -0.0032 -0.0009 -0.0013 0.1197 0.0013 0.0103 -0.0259 0.1704 24 FE 3d2+ -0.0827 0.0800 0.0033 0.0102 0.0068 -0.4635 -0.0074 0.0437 0.0918 -0.6358 25 FE 3d2+ -0.0848 0.0309 -0.0243 0.0558 -0.0132 -0.1081 -0.0013 0.8405 -0.3777 2.5243 26 FE 4f0 0.4230 0.6478 -0.2331 0.1288 -1.1262 0.0189 -0.2015 -0.0019 -0.0592 -0.0129 27 FE 4f1+ 0.5495 -0.9375 -0.6457 0.5999 -0.1323 -0.1160 -0.0069 0.0754 0.0055 -0.0446 28 FE 4f2+ -1.0672 0.0883 -0.3436 0.7756 -0.1879 0.2622 -0.0057 -0.1539 -0.0005 -0.0138 29 FE 4f3+ 0.5222 0.5410 0.4431 0.9676 0.5186 0.0375 0.1199 -0.0062 -0.0918 -0.0166 30 O1 2pz -0.0502 0.0106 0.0732 0.0330 -0.0525 -0.1274 -0.0059 0.3225 -0.2084 0.0198 31 O1 2pz 0.2028 -0.0981 -0.0668 -0.0823 0.1269 0.6262 -0.3499 -1.1183 0.5918 0.0159 32 O1 2pz -0.0127 -0.2405 0.2791 0.0151 -0.1395 0.8635 -0.6934 0.5072 0.3093 -0.6489 33 O23 2pz 0.0595 -0.0920 0.1454 0.0238 -0.1066 0.1153 0.0093 -0.3203 -0.3685 -0.1171 34 O23 2pz -0.2141 0.2064 -0.1884 0.0642 0.2510 -0.5991 -0.7599 1.1015 1.0879 0.2605 35 O23 2pz -0.1496 -0.2456 0.4722 0.0540 -0.2220 -0.9465 -1.3078 -0.5164 0.4774 0.7951 36 N1 1s 0.0020 0.0096 -0.0332 -0.0138 0.0063 0.0292 0.0625 -0.0026 0.0020 0.0113 37 N1 2px -0.0318 -0.0146 0.0794 0.0364 -0.0483 -0.1531 -0.0200 0.6058 -0.3373 0.3823 38 N1 2px -0.0599 -0.1539 0.3453 0.0853 -0.2067 0.0319 0.0228 0.6796 0.5994 -0.9439 39 N1 2py -0.0140 -0.0506 0.1447 0.0380 -0.0822 -0.1163 -0.0244 -0.3377 -0.3929 -0.5583 40 N1 2py -0.0918 -0.2673 0.5651 0.1547 -0.3628 -0.2370 0.0111 0.1921 0.5942 0.8848 41 N1 2pz -0.0207 -0.0609 0.1471 0.0437 -0.0662 -0.1122 -0.1196 -0.3469 0.4624 0.4376 42 N1 2pz -0.1799 -0.2460 0.4406 0.1113 -0.1781 -0.3174 -0.0848 0.3774 -0.2020 -0.5226 43 N2 1s -0.0034 0.0116 -0.0225 -0.0070 0.0056 -0.0340 0.0301 0.0011 0.0047 -0.0079 44 N2 2px -0.0260 0.0640 -0.1023 -0.0181 0.0587 -0.1762 0.0114 0.0133 0.3026 -0.1517 45 N2 2px 0.0055 0.1788 -0.3290 -0.0538 0.1973 -0.0850 -0.0106 0.5205 -0.4294 0.0724 46 N2 2pz 0.0057 -0.0516 0.0872 0.0216 -0.0414 0.1061 -0.0590 0.3509 0.3223 -0.3049 47 N2 2pz 0.0278 -0.1844 0.2377 -0.0123 -0.0811 0.2404 -0.0437 -0.3775 -0.2134 0.4472 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0125 0.0010 0.0836 -0.0059 -0.1321 -0.0024 0.0003 -0.0139 0.0003 -0.0082 2 FE 1s -0.0689 0.0070 0.5427 -0.0399 -0.9721 0.0161 -0.0128 0.2521 -0.0037 0.0540 3 FE 1s 0.0897 -0.0185 -1.0004 0.0597 1.4622 0.1106 0.0203 -0.4856 0.0071 -0.1275 4 FE 1s -0.1982 0.0101 1.7264 -0.1408 -4.2078 -1.9142 -0.0316 1.5044 0.0259 -1.0035 5 FE 1s 0.5194 0.0551 -6.0431 1.2505 36.9505 -1.2922 0.4760 -12.3609 -0.0341 3.3181 6 FE 1s -0.0047 0.0068 0.1450 0.0599 1.5515 -1.5672 0.0469 -0.5608 -0.0008 0.4837 7 FE 2px -0.0106 -0.0007 -0.0010 -0.0165 0.0004 0.0004 -0.0178 0.0001 0.0552 0.0020 8 FE 2px 0.3661 -0.0824 0.0076 0.2016 -0.0112 0.0041 0.0235 0.0008 0.0056 -0.0015 9 FE 2px -0.6849 0.2098 -0.0182 -0.4703 0.0231 -0.0087 -0.0909 -0.0019 0.0578 0.0065 10 FE 2px 3.0800 -1.3196 0.1052 2.7933 -0.1261 0.0534 0.9490 0.0178 -0.3534 -0.0365 11 FE 2px 1.7402 0.1806 0.0384 0.9196 -0.0303 -0.0147 -0.6415 -0.0209 -0.6719 -0.0163 12 FE 2pz 0.0010 0.0000 0.0057 0.0016 0.0407 -0.0604 0.0037 -0.0209 -0.0016 0.0883 13 FE 2pz 0.0056 -0.0059 -0.1272 -0.0047 -0.1947 0.1658 -0.0006 -0.0195 -0.0003 0.0156 14 FE 2pz -0.0101 0.0137 0.3443 0.0106 0.4086 -0.4580 0.0061 0.0333 -0.0016 0.0770 15 FE 2pz 0.0698 -0.1018 -3.1782 -0.0506 -1.5808 5.5618 -0.0865 -0.3093 -0.0283 0.5216 16 FE 2pz -0.0894 -0.0283 0.6084 -0.2941 -8.3484 2.6942 -0.1286 2.4844 0.0128 -1.1657 17 FE 3d0 -0.0022 -0.0028 -0.0229 -0.0011 -0.0545 -0.0954 0.0011 -0.0174 0.0005 -0.0096 18 FE 3d0 0.0052 0.0174 0.2744 0.0050 0.3413 0.4212 -0.0044 0.0688 -0.0048 0.1238 19 FE 3d0 -0.1278 -0.0371 0.8918 -0.1079 -4.8968 -7.5769 0.0614 1.5437 0.1307 -3.8660 20 FE 3d1+ -0.0763 0.0306 -0.0018 0.0548 -0.0002 0.0007 -0.0243 -0.0006 -0.0094 -0.0006 21 FE 3d1+ 0.3963 -0.1265 0.0067 -0.3778 0.0050 -0.0026 0.1194 0.0031 0.1270 0.0058 22 FE 3d1+ -1.5663 3.6134 -0.1230 0.5327 -0.0201 0.0002 -1.1046 -0.0169 -1.7906 -0.0407 23 FE 3d2+ 0.1120 0.0834 -0.0003 0.0665 -0.0045 0.0024 0.0186 0.0008 0.0017 0.0002 24 FE 3d2+ -0.5085 -0.4504 0.0034 -0.3277 0.0221 -0.0100 -0.0956 -0.0037 0.0298 -0.0002 25 FE 3d2+ 1.3874 2.2461 -0.0097 3.6443 -0.1478 0.0464 0.4162 0.0107 -2.5318 -0.0781 26 FE 4f0 0.0034 0.0014 0.0217 -0.0015 -0.0021 0.0453 0.0004 -0.0035 0.0006 0.0059 27 FE 4f1+ 0.0077 -0.0311 0.0009 0.0247 0.0002 0.0007 0.0155 -0.0002 -0.0174 -0.0006 28 FE 4f2+ 0.0182 0.0563 0.0003 -0.0587 0.0019 -0.0023 -0.0182 -0.0001 -0.0116 0.0007 29 FE 4f3+ -0.0005 0.0045 0.0632 -0.0009 0.0053 -0.0225 -0.0001 0.0013 -0.0009 -0.0144 30 O1 2pz -0.1989 -0.1411 0.2020 0.1611 -0.0709 -0.0421 0.0238 0.0208 -0.0370 0.0217 31 O1 2pz 0.4639 0.5675 -0.7778 -0.7070 0.3079 0.1602 -0.1299 -0.1407 0.2138 -0.1822 32 O1 2pz -2.5340 -1.7604 1.7130 -1.3512 -4.1872 -2.6047 -0.0875 1.5032 0.6770 -0.7291 33 O23 2pz 0.2028 0.1622 0.3939 -0.1738 -0.1373 -0.0856 -0.0244 0.0408 0.0347 0.0488 34 O23 2pz -0.4517 -0.6442 -1.5011 0.7585 0.5796 0.3337 0.1388 -0.2772 -0.1943 -0.4015 35 O23 2pz 2.3384 1.8257 3.4071 0.9469 -8.6256 -5.1211 0.0337 3.0194 -0.6128 -1.4813 36 N1 1s -0.0520 0.0469 -0.0186 -0.0585 0.3854 -0.2138 1.1354 1.6112 0.0423 0.1167 37 N1 2px 0.2200 0.4218 -0.3812 -1.1368 0.0327 -0.0963 -0.1204 0.0978 -0.8743 0.2101 38 N1 2px 0.6939 -0.7565 -0.1417 -1.6411 -1.0947 -0.6238 0.4807 0.1975 2.7057 -0.7887 39 N1 2py -0.3173 0.3185 -0.6155 0.6255 -0.0193 -0.1344 0.1274 0.1821 0.7067 0.4574 40 N1 2py -0.1159 0.9453 -0.2743 1.5053 -2.0084 -1.0827 0.0111 0.3146 -2.0782 -1.6355 41 N1 2pz 0.0937 -0.5615 0.7752 -0.0288 0.4283 0.4334 0.2261 0.2016 -0.3156 -0.8305 42 N1 2pz 0.1652 -1.1282 1.2332 -0.2589 -0.2346 1.3905 -0.0600 0.0526 0.8924 2.9920 43 N2 1s 0.0592 -0.0439 -0.0019 0.0785 0.1994 -0.1255 -1.1740 0.7739 -0.0481 0.0474 44 N2 2px -0.2017 0.5155 0.3330 -0.0440 0.0033 0.0744 0.0581 -0.1039 0.1989 -0.2520 45 N2 2px 0.3079 0.4889 0.1425 0.5681 1.0953 0.6540 0.2478 -0.1719 -0.5312 0.9009 46 N2 2pz -0.1243 0.5958 0.3560 0.0245 0.2123 0.2058 -0.2239 0.0924 0.3563 -0.4159 47 N2 2pz -0.1827 1.1974 0.5660 0.2148 -0.1344 0.7006 -0.0053 0.0314 -1.0420 1.4863 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0020 0.0247 -0.0266 -0.0062 2.4346 -0.1264 0.1122 2 FE 1s -0.0020 0.0523 -0.0575 -0.0059 2.5243 -0.1484 0.1491 3 FE 1s 0.0053 -0.0810 0.0895 0.0043 -1.6166 0.1301 -0.1394 4 FE 1s 0.0187 0.2502 -0.2841 -0.0013 1.5764 0.5636 0.8951 5 FE 1s 0.0767 2.0948 -2.3157 -0.1935 -2.6072 -14.6532 -15.3710 6 FE 1s 0.0099 0.1880 -0.2136 -0.0049 0.3589 -1.0262 -10.0485 7 FE 2px 0.1859 1.3035 1.1595 0.2035 -0.0002 0.0008 -0.0004 8 FE 2px 0.0540 0.9023 0.8025 0.1509 0.0000 0.0007 -0.0004 9 FE 2px 0.1126 -0.5521 -0.4907 -0.1126 -0.0002 -0.0009 0.0004 10 FE 2px -0.9419 0.6671 0.5852 0.4386 0.0015 0.0024 0.0004 11 FE 2px -0.3262 -0.2412 -0.3276 5.9284 0.0139 -0.0115 0.0076 12 FE 2pz -0.0035 -1.1727 1.3145 0.0247 0.0156 0.0504 0.0130 13 FE 2pz -0.0033 -0.8088 0.9067 0.0184 -0.0036 0.0423 0.0121 14 FE 2pz 0.0035 0.4960 -0.5556 -0.0143 0.0480 -0.0460 -0.0175 15 FE 2pz -0.0534 -0.9157 1.0233 0.0529 -0.7427 0.1812 0.2388 16 FE 2pz -0.0198 -0.5921 0.6523 0.0579 0.4466 7.3341 8.4746 17 FE 3d0 0.0003 -0.0048 0.0053 0.0004 -0.0186 -0.0007 -0.0038 18 FE 3d0 -0.0030 0.0536 -0.0590 -0.0032 0.1095 0.0026 0.0174 19 FE 3d0 0.1031 0.1511 -0.1828 -0.0019 0.5505 0.0081 0.3608 20 FE 3d1+ -0.0035 0.0032 0.0030 -0.0047 0.0000 0.0001 0.0000 21 FE 3d1+ 0.0234 -0.0191 -0.0175 0.0019 -0.0001 -0.0006 0.0001 22 FE 3d1+ 1.5520 -0.2351 -0.1774 -1.2911 -0.0028 0.0042 -0.0043 23 FE 3d2+ 0.0127 0.0009 0.0010 -0.0063 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0953 -0.0039 -0.0045 0.0352 0.0001 0.0002 0.0000 25 FE 3d2+ 0.4164 0.1181 0.0885 1.0785 0.0028 -0.0012 -0.0001 26 FE 4f0 0.0001 -0.0045 0.0054 0.0003 -0.0051 0.0021 0.0000 27 FE 4f1+ 0.0060 0.0044 0.0051 -0.0034 -0.0001 0.0002 0.0000 28 FE 4f2+ 0.0060 -0.0059 -0.0043 0.0116 0.0000 -0.0001 -0.0001 29 FE 4f3+ 0.0004 0.0030 -0.0026 0.0001 0.0036 0.0036 0.0023 30 O1 2pz -0.0410 0.0003 0.0072 -0.0031 0.0073 -0.0079 0.0011 31 O1 2pz 0.3023 -0.0945 -0.0525 0.0277 -0.0916 0.0618 -0.0053 32 O1 2pz -0.9195 -0.0902 0.1047 -1.4477 0.3158 0.1789 0.5610 33 O23 2pz 0.0394 -0.0104 0.0049 0.0026 0.0146 -0.0161 0.0022 34 O23 2pz -0.2903 0.0454 0.1032 -0.0215 -0.1826 0.1257 -0.0109 35 O23 2pz 0.9589 -0.1532 0.1609 1.4706 0.6393 0.3499 1.1271 36 N1 1s -0.1882 0.0324 -0.0455 0.2907 0.0561 0.2779 0.0387 37 N1 2px -0.7234 0.0568 0.0478 0.1237 0.0066 0.0351 -0.0250 38 N1 2px 1.4305 -0.2143 -0.0496 -0.6849 0.0773 -0.1722 0.1477 39 N1 2py -0.0676 -0.0015 -0.0031 0.0509 0.0096 0.0591 -0.0410 40 N1 2py 0.2742 -0.0170 0.2190 -0.3676 0.1402 -0.2918 0.2486 41 N1 2pz 0.4873 -0.0631 0.0133 0.0804 0.0032 0.1485 0.0504 42 N1 2pz -1.3391 0.1947 0.1326 -0.5403 0.0773 -1.0218 -0.4759 43 N2 1s 0.1816 0.0168 -0.0097 -0.2907 0.0280 0.1424 0.0170 44 N2 2px -0.4077 0.0263 0.0203 0.1079 -0.0051 -0.0338 0.0242 45 N2 2px 0.9032 0.0756 -0.0465 -0.6795 -0.0834 0.1699 -0.1461 46 N2 2pz -0.4682 0.0087 0.0439 -0.0748 0.0021 0.0759 0.0249 47 N2 2pz 1.2381 -0.1502 -0.1651 0.5294 0.0389 -0.5156 -0.2373 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9896 1.9852 1.9715 1.0142 0.9947 0.0173 0.0072 0.0066 0.0047 0.0035 1 FE 2py 0.1286 -0.0894 0.0301 -0.0009 -0.0022 0.0451 -0.0548 0.0162 -0.1109 -0.0542 2 FE 2py 0.8486 -0.5991 0.2071 -0.0065 -0.0158 0.3739 -0.5002 0.1531 -1.0827 -0.5615 3 FE 2py 0.4384 -0.3318 0.0807 0.0078 0.0062 -0.1197 0.3857 -0.1071 1.0355 0.6264 4 FE 2py 0.0244 0.0030 -0.2145 0.0440 0.0728 -0.9859 1.3228 -0.1551 1.2743 1.2304 5 FE 2py 0.2080 0.3814 0.0636 -0.0586 -0.0779 0.0192 -0.0451 -0.2859 0.6431 -0.3145 6 FE 3d2- 0.0109 0.0402 0.1120 -0.4092 1.2031 -0.1436 -0.6503 0.2732 0.3466 0.1262 7 FE 3d2- 0.0265 0.0615 0.0764 -0.1231 0.3045 0.0987 1.2767 -0.3801 -0.9383 -0.2316 8 FE 3d2- -0.0251 -0.0395 0.0495 0.0043 -0.0294 0.2141 -0.0423 -0.0734 -0.1316 -0.0708 9 FE 3d1- 0.0264 0.0658 0.1054 1.2041 0.4273 0.0055 -0.2545 -0.7667 0.0434 0.1425 10 FE 3d1- 0.0460 0.0933 0.0780 0.3190 0.0947 -0.0455 0.6168 1.6352 -0.4044 -0.2584 11 FE 3d1- 0.1947 0.3638 0.1488 -0.1256 -0.1457 0.3925 -0.5988 0.0093 -0.0653 -0.2732 12 FE 4f3- -0.0017 0.0019 -0.0001 -0.0001 -0.0002 0.0034 -0.0069 0.0012 -0.0168 -0.0113 13 FE 4f2- 0.0030 -0.0003 -0.0023 0.0001 0.0009 -0.0044 -0.0021 0.0000 -0.0038 -0.0073 14 FE 4f1- -0.0001 0.0001 0.0009 0.0001 -0.0002 0.0090 -0.0035 0.0097 0.0158 -0.0119 15 O23 2pz -0.1317 -0.0546 0.7938 -0.0608 -0.1710 -1.1936 -0.2635 -0.1826 -0.4817 -0.0504 16 O23 2pz -0.1399 -0.0996 0.6415 -0.0562 -0.1587 0.6768 0.0996 -0.1027 1.1751 0.3347 17 O23 2pz 0.1488 0.2978 0.1565 -0.0793 -0.0915 0.2274 0.2600 -0.2292 1.3359 0.4228 18 N1 1s 0.0951 0.1694 0.0381 -0.0208 -0.0278 0.0549 -0.0553 0.0278 -0.1610 0.3429 19 N1 2px -0.2359 -0.4274 -0.0855 0.0537 0.0836 -0.0993 0.2081 -0.0501 0.2242 -0.5486 20 N1 2px -0.2139 -0.3909 -0.1047 0.0744 0.1031 -0.1681 0.3286 0.3142 -0.3660 0.8865 21 N1 2py -0.4006 -0.7291 -0.1608 0.1042 0.1393 -0.2258 0.3191 0.0122 0.4201 -0.9623 22 N1 2py -0.5016 -0.9066 -0.1826 0.1725 0.2345 -0.2066 0.7277 0.5774 -0.6905 1.5831 23 N1 2pz -0.3345 -0.6066 -0.1237 0.0895 0.1097 -0.1558 0.2297 0.0585 0.3738 -0.7730 24 N1 2pz -0.3981 -0.7262 -0.1774 0.1479 0.1944 -0.2802 0.7361 0.4315 -0.4644 1.3775 25 N2 2py 0.0039 0.0054 -0.0063 0.0056 -0.0027 -0.0270 -0.0201 0.0490 0.0163 -0.0063 26 N2 2py -0.0660 -0.1152 -0.0004 0.0217 0.0281 0.0430 0.0806 0.0148 -0.0294 0.0244 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0005 0.0004 0.0003 0.0002 1 FE 2py -0.0188 0.0177 0.0008 0.0870 -0.0095 0.0031 0.0002 0.0123 0.0023 -0.0163 2 FE 2py -0.1954 0.2029 0.0040 1.1357 -0.1265 0.1219 -0.0029 -0.3572 0.0583 0.2118 3 FE 2py 0.2926 -0.3003 -0.0121 -1.6552 0.3307 -0.2272 0.0032 0.6733 -0.1605 -0.4897 4 FE 2py -0.7732 0.7587 0.1108 3.4882 -2.8453 0.9447 0.0114 -3.0362 1.0836 2.8967 5 FE 2py -0.0407 0.0509 0.0502 0.4795 0.0514 0.3280 -0.0156 -1.7503 -0.3165 0.9420 6 FE 3d2- -0.0202 0.0238 0.0109 0.1424 0.0273 0.1744 -0.0041 0.1001 0.0839 -0.0681 7 FE 3d2- 0.0750 -0.0888 -0.0363 -0.5143 -0.0158 -0.6723 0.0139 -0.4484 -0.4632 0.3270 8 FE 3d2- 0.0879 -0.0554 0.0170 -0.1314 0.9561 2.6790 -0.0927 0.9915 2.3378 -3.5901 9 FE 3d1- -0.0290 0.0141 -0.0099 0.1677 -0.0236 -0.1793 0.0058 0.1003 -0.0265 0.0470 10 FE 3d1- 0.1221 -0.0794 0.0220 -0.6749 0.1967 0.7028 -0.0256 -0.4850 0.1034 -0.3520 11 FE 3d1- 0.2551 -0.3459 -0.0830 -0.2447 2.5178 -3.5349 0.0704 1.9279 -3.4853 0.3578 12 FE 4f3- -0.8121 -0.8352 0.7987 -0.0161 -0.0068 -0.0001 0.0496 0.0017 0.0045 0.0004 13 FE 4f2- 1.1232 -0.6338 0.4826 0.2761 -0.1515 -0.0017 0.0053 0.0191 0.0583 0.0600 14 FE 4f1- -0.1053 -0.9138 -1.0606 0.1346 -0.0782 0.0523 -0.0005 -0.0130 0.0304 0.0279 15 O23 2pz 0.0722 -0.0851 -0.0197 -0.2109 0.5410 0.0472 -0.0130 -0.3558 -0.2765 -0.2917 16 O23 2pz -0.3163 0.3287 0.0445 1.1047 -1.8578 -0.0117 0.0403 0.8344 1.0591 1.2766 17 O23 2pz -0.1241 0.0778 0.0662 1.6203 0.7254 -1.6011 0.0107 -3.9725 -3.3585 2.0672 18 N1 1s 0.0008 0.0002 -0.0009 -0.0452 -0.0027 -0.0109 0.0006 0.1267 -0.0537 -0.1210 19 N1 2px -0.0057 0.0020 0.0098 0.0928 0.3499 0.4628 -0.9886 0.3324 -0.3498 0.6125 20 N1 2px -0.0766 -0.0136 0.0354 0.1805 -0.2342 -0.7988 -0.9170 0.2321 -0.9801 1.5278 21 N1 2py -0.0294 0.0347 0.0073 0.2500 -0.2166 0.1436 0.5657 0.2122 -0.7955 -0.4634 22 N1 2py -0.0527 0.0840 -0.0161 0.1528 -0.9371 0.1428 0.5565 -0.5764 -0.4044 0.1995 23 N1 2pz -0.0068 0.0051 0.0042 0.1564 0.5889 -0.6234 0.0044 -0.2321 1.0115 -0.0212 24 N1 2pz -0.1531 0.1409 -0.0057 0.4694 -0.6217 0.8777 -0.0209 -0.4598 2.0134 -0.3246 25 N2 2py -0.0122 0.0098 0.0013 0.0451 -0.4304 -0.3650 -0.5616 -0.1646 -0.0983 -0.7462 26 N2 2py -0.0200 -0.0127 0.0252 -0.0792 -0.2855 0.7294 -0.5813 -0.4760 0.6493 -1.2116 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0002 -0.0213 0.0520 -0.1915 1.7486 0.1602 2 FE 2py -0.0005 0.0255 0.0050 -0.0567 1.2115 0.1193 3 FE 2py 0.0013 -0.0989 0.0546 -0.1126 -0.7428 -0.0912 4 FE 2py -0.0077 0.9853 -0.3172 0.9443 0.9047 0.4009 5 FE 2py -0.0070 -0.5868 -0.6965 0.3796 -0.2442 5.9332 6 FE 3d2- 0.0001 -0.0194 -0.0007 0.0120 -0.0016 0.0081 7 FE 3d2- 0.0001 0.1010 -0.0322 -0.0932 0.0060 -0.0391 8 FE 3d2- 0.0165 -0.5200 2.5363 0.3571 -0.1772 -1.0686 9 FE 3d1- -0.0001 -0.0248 -0.0100 0.0035 0.0038 -0.0022 10 FE 3d1- 0.0006 0.1194 0.1316 -0.0275 -0.0250 -0.0026 11 FE 3d1- -0.0061 -1.0582 -1.8599 -1.4998 -0.3302 -1.2662 12 FE 4f3- -0.0430 0.0006 0.0016 0.0021 -0.0010 -0.0018 13 FE 4f2- -0.0004 0.0170 0.0119 0.0065 0.0073 -0.0119 14 FE 4f1- -0.0003 0.0165 -0.0175 -0.0042 0.0051 -0.0038 15 O23 2pz 0.0006 -0.0369 0.0610 -0.0716 -0.0085 0.0069 16 O23 2pz -0.0037 0.2274 -0.3447 0.5230 0.1813 -0.0542 17 O23 2pz -0.0076 0.1981 -1.1756 -1.5763 0.0561 2.5263 18 N1 1s -0.0009 2.0112 0.1627 0.2778 -0.0001 0.5031 19 N1 2px -1.0884 0.1039 0.7337 0.0439 -0.0032 0.0522 20 N1 2px 1.5088 0.0830 -2.1513 -0.1987 0.1296 -0.3839 21 N1 2py 0.6331 0.0577 -0.0201 0.7864 0.0760 0.1809 22 N1 2py -0.8790 0.4479 0.2095 -1.7125 -0.0662 -1.1240 23 N1 2pz -0.0064 0.3950 -0.5944 -0.8155 -0.0624 0.1364 24 N1 2pz 0.0104 -0.0682 1.7580 2.1672 0.3745 -0.9444 25 N2 2py -0.6387 -0.0627 -0.6316 0.3549 0.0408 0.0444 26 N2 2py 0.8944 0.1552 1.9428 -0.6832 -0.1446 -0.2294 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4962 0.4937 0.9649 1.8319 3.6520 0.1254 0.0627 2px 4.2709 0.0000 0.0000 1.5257 3.6387 1.1525 2.4232 2pz 4.7744 0.0000 0.0000 1.6581 3.3125 2.4460 1.2304 3d0 1.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.9520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.4725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2724 0.0000 0.0000 1.9156 3.2481 3.5912 -0.0340 3d2- 2.1470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7614 0.4937 0.9649 6.9313 13.8513 7.3151 3.6823 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00987842 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00874459 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.72822414 0.00000000 0.00000000 -214.64429278 0.00000000 -453.81420805 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.68209514 0.00000000 0.00000000 -30.60652120 0.00000000 2.98359031 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.50102628 0.00000000 0.00000000 120.12692332 0.00000000 -238.62794959 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.87062970 0.00000000 0.00000000 -16.25726878 0.00000000 34.12789848 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00011433 0.00009718 -0.00000348 0.00001691 -0.00000373 VJTIP 0.00000466 -0.00000256 -0.00000334 0.00000275 0.00000152 VJTIM -0.00102186 0.00105616 -0.00109209 0.00109707 0.00003928 ATVX 0.00005521 -0.00016643 0.00014008 -0.00016249 -0.00013363 AIVX -0.00012119 0.00013425 -0.00010871 0.00012654 0.00003090 VJAIP 0.00002299 -0.00000711 0.00000056 0.00000573 0.00002217 VJAIM -0.00001417 -0.00000570 -0.00000455 0.00000454 -0.00001988 BVATP -0.00008757 0.00009487 -0.00008379 0.00009233 0.00001584 BVATM 0.00019403 -0.00019045 0.00019936 -0.00019549 0.00000744 BJATP -0.00000258 0.00000672 0.00000245 -0.00000625 0.00000033 BJATM 0.00000388 0.00000776 0.00000353 -0.00000728 0.00000789 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00108094 0.00102469 -0.00094998 0.00097435 -0.00003188 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00037426 0.00009991 -0.00079759 0.00010530 -0.00021812 VJTIP 0.00002562 0.00001127 0.00002689 0.00001005 0.00007383 VJTIM -0.00142892 0.00154121 -0.00153167 0.00152943 0.00011005 ATVX 0.00068788 -0.00022562 0.00011923 -0.00020703 0.00037447 AIVX -0.00025797 0.00019806 -0.00026487 0.00019053 -0.00013425 VJAIP -0.00040584 0.00000068 0.00015738 -0.00000109 -0.00024886 VJAIM -0.00028025 0.00000065 0.00012754 -0.00000093 -0.00015299 BVATP -0.00009571 0.00013685 -0.00009306 0.00013443 0.00008250 BVATM 0.00027519 -0.00028347 0.00025490 -0.00028595 -0.00003933 BJATP 0.00029583 -0.00000057 -0.00009522 0.00000074 0.00020079 BJATM 0.00028093 -0.00000045 -0.00010321 0.00000071 0.00017797 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00052899 0.00147853 -0.00219966 0.00147619 0.00022607 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 2652.71 4076.84 Properties 150.77 207.23 Gradients 18.34 24.32 Total time 9891.8417442.09 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.90473849 -0.00026704 -0.00003188 -0.00028776 -0.86348881 0.00022607 -0.00010483 0.00031698 -0.82201797 1 2 3 1 -0.90473849 -0.00026704 -0.00003188 2 -0.00028776 -0.86348881 0.00022607 3 -0.00010483 0.00031698 -0.82201797 Effective Hamiltonian matrix (Symmetric): 1 2 3 4 -0.90473849 2 -0.00027740 -0.86348881 3 -0.00006835 0.00027152 -0.82201797 Energies and eigenvectors: -304.90474041 -304.86348873 -304.82201614 0.99997710 -0.00671370 -0.00084827 0.00671912 0.99995596 0.00655258 0.00080424 -0.00655813 0.99997817 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3 22u uu 0uu uu -0.354605 0.125745 5 2u2 uu u0u uu -0.339607 0.115333 13 2uu 2u uuu u0 -0.345426 0.119319 20 2uu u2 uuu 0u 0.335858 0.112801 29 2u0 uu u2u uu -0.351108 0.123277 34 20u uu 2uu uu -0.329939 0.108860 39 udu uu uu2 uu 0.179124 0.032086 45 uud uu uu2 uu -0.090894 0.008262 54 uuu du uu2 uu 0.072932 0.005319 61 2uu u0 uuu 2u 0.357295 0.127660 68 2uu 0u uuu u2 -0.336561 0.113273 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 22u uu uu0 uu -0.214135 0.045854 4 2u2 uu uu0 uu -0.367093 0.134757 8 u22 uu u0u uu 0.160128 0.025641 9 u22 uu 0uu uu -0.292228 0.085397 15 u2u 2u uuu u0 0.172011 0.029588 17 uu2 2u uuu u0 0.283731 0.080503 22 u2u u2 uuu 0u -0.162096 0.026275 24 uu2 u2 uuu 0u -0.269673 0.072724 32 u20 uu u2u uu 0.170646 0.029120 37 udu uu 2uu uu 0.128659 0.016553 42 02u uu uu2 uu -0.148285 0.021988 43 uud uu 2uu uu 0.052887 0.002797 44 uud uu u2u uu 0.259333 0.067254 46 u02 uu 2uu uu 0.266935 0.071255 51 0u2 uu uu2 uu -0.240858 0.058012 53 uuu du u2u uu 0.067713 0.004585 63 u2u u0 uuu 2u -0.172963 0.029916 65 uu2 u0 uuu 2u -0.287729 0.082788 70 u2u 0u uuu u2 0.166254 0.027640 72 uu2 0u uuu u2 0.274574 0.075391 The CI coefficients for the MIXED state nr. 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 22u uu uu0 uu -0.365237 0.133398 4 2u2 uu uu0 uu 0.222748 0.049617 8 u22 uu u0u uu 0.278846 0.077755 9 u22 uu 0uu uu 0.169381 0.028690 15 u2u 2u uuu u0 0.287532 0.082675 17 uu2 2u uuu u0 -0.166313 0.027660 22 u2u u2 uuu 0u -0.273095 0.074581 24 uu2 u2 uuu 0u 0.158677 0.025178 32 u20 uu u2u uu 0.285439 0.081475 37 udu uu 2uu uu 0.218815 0.047880 42 02u uu uu2 uu -0.247595 0.061303 43 uud uu 2uu uu 0.081381 0.006623 44 uud uu u2u uu -0.156013 0.024340 46 u02 uu 2uu uu -0.159771 0.025527 51 0u2 uu uu2 uu 0.139566 0.019479 52 uuu du 2uu uu -0.065164 0.004246 63 u2u u0 uuu 2u -0.291296 0.084853 65 uu2 u0 uuu 2u 0.169210 0.028632 70 u2u 0u uuu u2 0.279504 0.078122 72 uu2 0u uuu u2 -0.162075 0.026268 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 5.06 30.00 25.31 12.00 10.12 11 JOBMIX 297.91 0.00 0.00 34.00 141.01 15 JOBIPH 297.91 43.00 207.49 0.00 0.00 16 MOLONE 762.45 18.00 888.09 76.00 2527.03 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 9127.00 2336272.84 0.00 0.00 50 LUSCR1 151794.52 23149.0013108405.48 11160.00 6090953.20 60 LUSCR2 15009.02 7344.00 440942.83 252.00 12532.36 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 54974.85 33432.00 444788.20 26352.00 329940.23 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 73200.0016333482.95 37918.00 6437944.56 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 114 826.71 0.08 TR2NSB 114 220.36 0.02 SIGMA1 70773 4.45 0.00 CNTRCT 2322 2.54 0.00 SBDIAG 3 2911.38 0.29 PCG 3 434.55 0.04 RESDIA 31 138.10 0.01 SIGMA 34 4695.10 0.47 DIADNS 156 257.25 0.03 TRDNS2O 3 123.58 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 9891.92 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Mon Feb 3 16:37:49 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Mon Feb 3 16:37:49 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fer/C2V/72-/molcas Retour dans le repertoire de depart Debut de creation de variables Project=92+ Taches=automolcas CurrDir=/home/yannick/calculs/C2V/92/92+ WorkDir=/work1/yannick/Fer/C2V/92+/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fer/C2V/92+/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 92+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fer/C2V/92+/molcas/92+.returncode --- Start Module: automolcas at Mon Feb 3 17:37:32 CET 2003 Input File: /home/yannick/calculs/C2V/92/92+/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 92+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fer/C2V/92+/molcas/92+.OneInt Making symbolic link RELAX /work1/yannick/Fer/C2V/92+/molcas/92+.Relax Making symbolic link ONEREL /work1/yannick/Fer/C2V/92+/molcas/92+.OneRel Making symbolic link COMREL /work1/yannick/Fer/C2V/92+/molcas/92+.ComRel Making symbolic link BASINT /work1/yannick/Fer/C2V/92+/molcas/92+.BasInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/92+/molcas/92+.ComFile Making symbolic link SYMINFO /work1/yannick/Fer/C2V/92+/molcas/92+.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fer/C2V/92+/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fer/C2V/92+/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fer/C2V/92+/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fer/C2V/92+/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fer/C2V/92+/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fer/C2V/92+/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fer/C2V/92+/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fer/C2V/92+/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fer/C2V/92+/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fer/C2V/92+/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fer/C2V/92+/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fer/C2V/92+/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fer/C2V/92+/molcas/92+.molcas_info Making symbolic link returncode /work1/yannick/Fer/C2V/92+/molcas/92+.returncode --- Start Module: seward at Mon Feb 3 17:37:32 CET 2003 Input File: yannick.temp_interpret.11021 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 17:37:32 SEWARD has 33554432 double precision words available. The SQUARE option is obsolete and is ignored! Basis Set 1 Label: Fe.ECP.Dolg..6s5p3d1f.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg..2s3p.. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Reflection in the xy-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for C2v E s(xz) s(xy) C2(x) a1 1 1 1 1 x b1 1 -1 1 -1 y, xy, Rz b2 1 1 -1 -1 z, xz, Ry a2 1 -1 -1 1 yz, Rx, I Basis set label:FE.ECP.DOLG..6S5P3D1F.. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE 0.0000000000 0.0000000000 2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H2 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG..2S3P.. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N1 1.6880922256 2.9237840495 4.7999040110 N2 -3.3761844512 0.0000000000 4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H2 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H2 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N1 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N1 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N1 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 12 N1 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 13 N2 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 14 N2 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H2 5.444795 5.444795 8.487148 0.000000 5 H2 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N1 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N1 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N1 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 12 N1 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 13 N2 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 14 N2 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 5.152149 0.000000 9 N1 7.960609 5.765740 0.000000 10 N1 5.765740 7.960609 5.847568 0.000000 11 N1 7.960609 5.765740 9.599808 11.240568 0.000000 12 N1 5.765740 7.960609 11.240568 9.599808 5.847568 0.000000 13 N2 5.765651 5.765651 5.847684 5.847684 11.240628 11.240628 14 N2 5.765651 5.765651 11.240628 11.240628 5.847684 5.847684 13 N2 14 N2 13 N2 0.000000 14 N2 9.599808 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE 2 FE 3 H1 4 H2 5 H2 6 O1 1 FE 0.000000 2 FE 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H2 2.881262 2.881262 4.491206 0.000000 5 H2 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N1 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N1 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N1 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 12 N1 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 13 N2 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 14 N2 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N1 10 N1 11 N1 12 N1 7 O23 0.000000 8 O23 2.726400 0.000000 9 N1 4.212573 3.051098 0.000000 10 N1 3.051098 4.212573 3.094400 0.000000 11 N1 4.212573 3.051098 5.080000 5.948253 0.000000 12 N1 3.051098 4.212573 5.948253 5.080000 3.094400 0.000000 13 N2 3.051051 3.051051 3.094461 3.094461 5.948285 5.948285 14 N2 3.051051 3.051051 5.948285 5.948285 3.094461 3.094461 13 N2 14 N2 13 N2 0.000000 14 N2 5.080000 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG..6S5P3D1F.. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 23 0.544717800E+01 0.156285 0.000000 24 0.824547000E+00 0.904691 0.000000 25 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG..2S3P.. Type s No. Exponent Contraction Coefficients 29 0.471055180E+02 -0.014408 0.000000 30 0.591134600E+01 0.129568 0.000000 31 0.976483000E+00 -0.563118 0.000000 32 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 33 0.166922190E+02 0.044856 0.000000 0.000000 34 0.390070200E+01 0.222613 0.000000 0.000000 35 0.107825300E+01 0.500188 0.000000 0.000000 36 0.284189000E+00 0.000000 1.000000 0.000000 37 0.702000000E-01 0.000000 0.000000 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 47 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 48 0.137602130E+01 1.000000 0.000000 49 0.134635500E+00 0.000000 1.000000 Number of primitives 240 Number of basis functions 167 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a1 Basis function(s) of irrep: x Basis Label Type Center Phase 1 FE 1s 1 1 2 1 2 FE 1s 1 1 2 1 3 FE 1s 1 1 2 1 4 FE 1s 1 1 2 1 5 FE 1s 1 1 2 1 6 FE 1s 1 1 2 1 7 FE 2px 1 1 2 1 8 FE 2px 1 1 2 1 9 FE 2px 1 1 2 1 10 FE 2px 1 1 2 1 11 FE 2px 1 1 2 1 12 FE 2pz 1 1 2 -1 13 FE 2pz 1 1 2 -1 14 FE 2pz 1 1 2 -1 15 FE 2pz 1 1 2 -1 16 FE 2pz 1 1 2 -1 17 FE 3d0 1 1 2 1 18 FE 3d0 1 1 2 1 19 FE 3d0 1 1 2 1 20 FE 3d1+ 1 1 2 -1 21 FE 3d1+ 1 1 2 -1 22 FE 3d1+ 1 1 2 -1 23 FE 3d2+ 1 1 2 1 24 FE 3d2+ 1 1 2 1 25 FE 3d2+ 1 1 2 1 26 FE 4f0 1 1 2 -1 27 FE 4f1+ 1 1 2 1 28 FE 4f2+ 1 1 2 -1 29 FE 4f3+ 1 1 2 1 30 H1 1s 3 1 31 H1 1s 3 1 32 H2 1s 4 1 5 1 33 H2 1s 4 1 5 1 34 O1 1s 6 1 35 O1 1s 6 1 36 O1 2px 6 1 37 O1 2px 6 1 38 O1 2px 6 1 39 O23 1s 7 1 8 1 40 O23 1s 7 1 8 1 41 O23 2px 7 1 8 1 42 O23 2px 7 1 8 1 43 O23 2px 7 1 8 1 44 O23 2py 7 1 8 -1 45 O23 2py 7 1 8 -1 46 O23 2py 7 1 8 -1 47 N1 1s 9 1 10 1 11 1 12 1 48 N1 2px 9 1 10 1 11 1 12 1 49 N1 2px 9 1 10 1 11 1 12 1 50 N1 2py 9 1 10 -1 11 1 12 -1 51 N1 2py 9 1 10 -1 11 1 12 -1 52 N1 2pz 9 1 10 1 11 -1 12 -1 53 N1 2pz 9 1 10 1 11 -1 12 -1 54 N2 1s 13 1 14 1 55 N2 2px 13 1 14 1 56 N2 2px 13 1 14 1 57 N2 2pz 13 1 14 -1 58 N2 2pz 13 1 14 -1 Irreducible representation : b1 Basis function(s) of irrep: y, xy, Rz Basis Label Type Center Phase 59 FE 2py 1 1 2 1 60 FE 2py 1 1 2 1 61 FE 2py 1 1 2 1 62 FE 2py 1 1 2 1 63 FE 2py 1 1 2 1 64 FE 3d2- 1 1 2 1 65 FE 3d2- 1 1 2 1 66 FE 3d2- 1 1 2 1 67 FE 3d1- 1 1 2 -1 68 FE 3d1- 1 1 2 -1 69 FE 3d1- 1 1 2 -1 70 FE 4f3- 1 1 2 1 71 FE 4f2- 1 1 2 -1 72 FE 4f1- 1 1 2 1 73 H2 1s 4 1 5 -1 74 H2 1s 4 1 5 -1 75 O1 2py 6 1 76 O1 2py 6 1 77 O1 2py 6 1 78 O23 1s 7 1 8 -1 79 O23 1s 7 1 8 -1 80 O23 2px 7 1 8 -1 81 O23 2px 7 1 8 -1 82 O23 2px 7 1 8 -1 83 O23 2py 7 1 8 1 84 O23 2py 7 1 8 1 85 O23 2py 7 1 8 1 86 N1 1s 9 1 10 -1 11 1 12 -1 87 N1 2px 9 1 10 -1 11 1 12 -1 88 N1 2px 9 1 10 -1 11 1 12 -1 89 N1 2py 9 1 10 1 11 1 12 1 90 N1 2py 9 1 10 1 11 1 12 1 91 N1 2pz 9 1 10 -1 11 -1 12 1 92 N1 2pz 9 1 10 -1 11 -1 12 1 93 N2 2py 13 1 14 1 94 N2 2py 13 1 14 1 Irreducible representation : b2 Basis function(s) of irrep: z, xz, Ry Basis Label Type Center Phase 95 FE 1s 1 1 2 -1 96 FE 1s 1 1 2 -1 97 FE 1s 1 1 2 -1 98 FE 1s 1 1 2 -1 99 FE 1s 1 1 2 -1 100 FE 1s 1 1 2 -1 101 FE 2px 1 1 2 -1 102 FE 2px 1 1 2 -1 103 FE 2px 1 1 2 -1 104 FE 2px 1 1 2 -1 105 FE 2px 1 1 2 -1 106 FE 2pz 1 1 2 1 107 FE 2pz 1 1 2 1 108 FE 2pz 1 1 2 1 109 FE 2pz 1 1 2 1 110 FE 2pz 1 1 2 1 111 FE 3d0 1 1 2 -1 112 FE 3d0 1 1 2 -1 113 FE 3d0 1 1 2 -1 114 FE 3d1+ 1 1 2 1 115 FE 3d1+ 1 1 2 1 116 FE 3d1+ 1 1 2 1 117 FE 3d2+ 1 1 2 -1 118 FE 3d2+ 1 1 2 -1 119 FE 3d2+ 1 1 2 -1 120 FE 4f0 1 1 2 1 121 FE 4f1+ 1 1 2 -1 122 FE 4f2+ 1 1 2 1 123 FE 4f3+ 1 1 2 -1 124 O1 2pz 6 1 125 O1 2pz 6 1 126 O1 2pz 6 1 127 O23 2pz 7 1 8 1 128 O23 2pz 7 1 8 1 129 O23 2pz 7 1 8 1 130 N1 1s 9 1 10 1 11 -1 12 -1 131 N1 2px 9 1 10 1 11 -1 12 -1 132 N1 2px 9 1 10 1 11 -1 12 -1 133 N1 2py 9 1 10 -1 11 -1 12 1 134 N1 2py 9 1 10 -1 11 -1 12 1 135 N1 2pz 9 1 10 1 11 1 12 1 136 N1 2pz 9 1 10 1 11 1 12 1 137 N2 1s 13 1 14 -1 138 N2 2px 13 1 14 -1 139 N2 2px 13 1 14 -1 140 N2 2pz 13 1 14 1 141 N2 2pz 13 1 14 1 Irreducible representation : a2 Basis function(s) of irrep: yz, Rx, I Basis Label Type Center Phase 142 FE 2py 1 1 2 -1 143 FE 2py 1 1 2 -1 144 FE 2py 1 1 2 -1 145 FE 2py 1 1 2 -1 146 FE 2py 1 1 2 -1 147 FE 3d2- 1 1 2 -1 148 FE 3d2- 1 1 2 -1 149 FE 3d2- 1 1 2 -1 150 FE 3d1- 1 1 2 1 151 FE 3d1- 1 1 2 1 152 FE 3d1- 1 1 2 1 153 FE 4f3- 1 1 2 -1 154 FE 4f2- 1 1 2 1 155 FE 4f1- 1 1 2 -1 156 O23 2pz 7 1 8 -1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 N1 1s 9 1 10 -1 11 -1 12 1 160 N1 2px 9 1 10 -1 11 -1 12 1 161 N1 2px 9 1 10 -1 11 -1 12 1 162 N1 2py 9 1 10 1 11 -1 12 -1 163 N1 2py 9 1 10 1 11 -1 12 -1 164 N1 2pz 9 1 10 -1 11 1 12 -1 165 N1 2pz 9 1 10 -1 11 1 12 -1 166 N2 2py 13 1 14 -1 167 N2 2py 13 1 14 -1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 116736 Words(Real*8) in the first phase (= 19 bins). SEWARD will use a sorting area of 7431076 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 36769435 Number of nonzero integrals = 37777606 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 50.37 0.04 ONEEL_ 11 63.18 0.05 M1INT 159 0.08 0.00 DRV2EL 1 927.64 0.75 SORT2 1 193.16 0.16 - - - - - - - - - - - - - - - - - - - - - - - - Total 1238.21 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 630.44 30.00 444.94 42.00 1554.44 3 COMFILE 2842.51 56.00 2.95 52.00 2892.95 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 446736.84 4619.00 1182464.00 60103.00 1626371.38 50 TEMP01 111680.00 1745.00 111680.00 57225.00 222640.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 6480.00 1295333.91 117424.00 1853459.63 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 927.63 k2 2.47 Seward 1238.21 Communication 0.00 Elapsed times: 1 k4 1334.16 k2 2.76 Seward 3692.20 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 5565. AO_ShlQ 26846. AO_ShlQ_Proc 24849. AO_ShlQ_Skip 1997. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 14028 83465192 DAB_EGP REAL 48 14028 83479228 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Mon Feb 3 17:43:41 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 92+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/92+/molcas/92+.OneInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/92+/molcas/92+.ComFile Making symbolic link RELAX /work1/yannick/Fer/C2V/92+/molcas/92+.Relax Making symbolic link EXTRACT /work1/yannick/Fer/C2V/92+/molcas/92+.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fer/C2V/92+/molcas/92+.JobIph Making symbolic link VBWFN /work1/yannick/Fer/C2V/92+/molcas/92+.VbWfn Making symbolic link TRAINT /work1/yannick/Fer/C2V/92+/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fer/C2V/92+/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fer/C2V/92+/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fer/C2V/92+/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fer/C2V/92+/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fer/C2V/92+/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fer/C2V/92+/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fer/C2V/92+/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fer/C2V/92+/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fer/C2V/92+/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fer/C2V/92+/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/92+/molcas/92+.molcas_info Making symbolic link MOLDEN /work1/yannick/Fer/C2V/92+/molcas/92+.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fer/C2V/92+/molcas/92+.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fer/C2V/92+/molcas/92+.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fer/C2V/92+/molcas/92+.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fer/C2V/92+/molcas/92+.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fer/C2V/92+/molcas/92+.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fer/C2V/92+/molcas/92+.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fer/C2V/92+/molcas/92+.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fer/C2V/92+/molcas/92+.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fer/C2V/92+/molcas/92+.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fer/C2V/92+/molcas/92+.GV.off Making symbolic link GV1.off /work1/yannick/Fer/C2V/92+/molcas/92+.GV1.off Existing file returncode --- Start Module: rasscf at Mon Feb 3 17:43:42 CET 2003 Input File: yannick.temp_interpret.5762 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 17:43:42 grabit: MOLCASDISK is 1024 MBytes Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 17:37:42 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 3 Number of determinants 3 Number of root(s) required 3 Root chosen for geometry opt. 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 max. size of the explicit Hamiltonian 3 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 5 0 -303.50031455 0.00E+00 8 29 3 0.47E-01 0.14E-01 0.83 0.00 SX NO 1.80 2 1 5 0 -303.50272914 -0.24E-02 8 29 3 0.17E-01 0.96E-02 0.83 1.70 LS YES 0.91 3 1 5 0 -303.50322213 -0.49E-03 1 24 4 0.93E-02 -0.31E-02 0.83 1.00 QN YES 0.87 4 1 5 0 -303.50334689 -0.12E-03 1 24 4 0.24E-02 -0.15E-02 0.83 1.49 LS YES 0.96 5 1 5 0 -303.50336202 -0.15E-04 1 21 4 -0.19E-02 -0.11E-02 0.83 1.00 QN YES 0.92 6 1 4 0 -303.50337595 -0.14E-04 1 24 4 -0.10E-02 -0.64E-03 0.83 1.21 QN YES 0.99 7 1 4 0 -303.50337841 -0.25E-05 12 36 1 0.26E-03 0.35E-03 0.83 1.38 QN YES 0.90 8 1 4 0 -303.50337891 -0.50E-06 1 24 4 0.11E-03 0.10E-03 0.83 1.25 QN YES 0.90 9 1 4 0 -303.50337899 -0.83E-07 1 24 4 0.68E-04 0.42E-04 0.83 1.47 QN YES 0.90 10 1 3 0 -303.50337902 -0.24E-07 12 36 1 -0.26E-04 0.16E-04 0.83 1.29 QN YES 0.90 11 1 3 0 -303.50337902 -0.44E-08 1 24 4 -0.92E-05 0.80E-05 0.83 1.41 QN YES 0.96 Convergence after 11 iterations 12 1 3 0 -303.50337902 -0.11E-08 1 24 4 -0.52E-05 0.80E-05 0.83 1.41 QN YES 0.90 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.524213 conf/sym 111 22 333 44 Coeff Weight 1 uuu uu 2uu uu 0.47686 0.22740 2 uuu uu u2u uu 0.73775 0.54427 3 uuu uu uu2 uu -0.47784 0.22833 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.502810 conf/sym 111 22 333 44 Coeff Weight 1 uuu uu 2uu uu 0.52224 0.27274 2 uuu uu u2u uu -0.67508 0.45573 3 uuu uu uu2 uu -0.52109 0.27153 printout of CI-coefficients larger than 0.05 for root 3 energy= -303.483114 conf/sym 111 22 333 44 Coeff Weight 1 uuu uu 2uu uu -0.70701 0.49986 3 uuu uu uu2 uu -0.70720 0.50014 Natural orbitals and occupation numbers for root 1 sym 1: 1.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 sym 3: 1.000000 2.000000 1.000000 sym 4: 1.000000 1.000000 Natural orbitals and occupation numbers for root 2 sym 1: 1.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 sym 3: 1.000000 2.000000 1.000000 sym 4: 1.000000 1.000000 Natural orbitals and occupation numbers for root 3 sym 1: 1.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 sym 3: 1.000000 1.000000 2.000000 sym 4: 1.000000 1.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 3 Number of determinants 3 Number of root(s) required 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 Root passed to geometry opt. 3 Final optimization conditions: ------------------------------ Average CI energy -303.50337902 RASSCF energy for state 3 -303.48311374 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.199E-04 Max non-diagonal density matrix element 0.796E-05 Maximum BLB matrix element -0.521E-05 (orbital pair 1, 24 in symmetry 4) Norm of electronic gradient 0.148E+00 Final state energy(ies): ------------------------ root number 1 E = -303.52421330 a.u. root number 2 E = -303.50281002 a.u. root number 3 E = -303.48311374 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6785 -3.1162 -3.1080 -1.5540 -1.5354 -0.9712 -0.9122 -0.8242 -0.7992 -0.7501 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE 1s 0.6127 -0.0011 0.0000 -0.0395 -0.0024 -0.0812 0.0017 -0.0535 0.0009 -0.0001 2 FE 1s 1.0858 -0.0031 -0.0001 -0.0821 -0.0049 -0.1744 0.0035 -0.0966 0.0018 -0.0001 3 FE 1s 0.7221 0.0013 0.0002 -0.0667 -0.0041 -0.1426 0.0034 -0.1659 0.0028 -0.0004 4 FE 1s 0.0236 0.0009 0.0000 0.1725 0.0101 0.2421 -0.0049 0.0372 -0.0008 -0.0018 5 FE 1s -0.0082 -0.0023 -0.0002 -0.0134 -0.0005 -0.0565 0.0006 0.0264 -0.0003 0.0010 6 FE 1s 0.0007 0.0000 0.0000 -0.0040 -0.0002 0.0117 -0.0003 0.0471 -0.0008 0.0002 7 FE 2px 0.0000 0.0007 0.1578 0.0006 -0.0091 0.0002 0.0126 -0.0002 -0.0117 0.0050 8 FE 2px -0.0001 0.0048 1.0468 0.0039 -0.0634 0.0015 0.0899 -0.0014 -0.0840 0.0359 9 FE 2px 0.0000 0.0026 0.5516 0.0011 -0.0199 0.0005 0.0300 -0.0012 -0.0651 0.0515 10 FE 2px 0.0000 -0.0003 0.0050 -0.0026 0.0466 -0.0005 -0.0701 0.0016 0.1082 -0.0633 11 FE 2px 0.0001 0.0000 0.0003 0.0002 -0.0026 0.0001 -0.0004 0.0049 0.2159 -0.2176 12 FE 2pz -0.0001 -0.1572 0.0007 0.0100 0.0006 0.0153 -0.0003 -0.0167 0.0003 -0.0001 13 FE 2pz -0.0006 -1.0419 0.0048 0.0697 0.0042 0.1090 -0.0019 -0.1192 0.0018 -0.0009 14 FE 2pz 0.0005 -0.5545 0.0025 0.0277 0.0017 0.0315 -0.0005 -0.1051 0.0019 -0.0005 15 FE 2pz -0.0007 -0.0045 0.0003 -0.0652 -0.0042 -0.0444 0.0012 0.2923 -0.0052 0.0017 16 FE 2pz 0.0009 0.0023 0.0000 0.0106 0.0005 0.0429 -0.0011 0.1808 -0.0035 0.0003 17 FE 3d0 0.0010 0.0002 0.0000 0.0067 0.0007 0.0613 -0.0023 -0.0104 -0.0019 -0.0012 18 FE 3d0 0.0014 0.0035 0.0000 0.0071 0.0006 0.0405 -0.0014 0.0115 -0.0012 -0.0004 19 FE 3d0 0.0001 -0.0081 -0.0003 0.0114 0.0007 0.0031 -0.0007 0.0257 -0.0004 -0.0002 20 FE 3d1+ 0.0000 0.0001 0.0026 0.0022 -0.0374 0.0020 0.1540 0.0019 0.0540 -0.1008 21 FE 3d1+ 0.0000 0.0001 0.0012 0.0018 -0.0322 0.0008 0.0767 0.0020 0.0642 -0.0982 22 FE 3d1+ 0.0000 0.0001 0.0016 -0.0003 0.0011 0.0000 0.0302 0.0031 0.1387 -0.1471 23 FE 3d2+ 0.0000 -0.0001 -0.0002 -0.0012 0.0232 -0.0002 -0.0560 -0.0022 -0.1185 -0.0495 24 FE 3d2+ 0.0007 -0.0001 -0.0004 -0.0014 0.0181 -0.0010 -0.0233 -0.0026 -0.0944 -0.0156 25 FE 3d2+ -0.0003 0.0000 0.0014 -0.0004 0.0075 -0.0010 -0.0475 -0.0043 -0.1678 0.1482 26 FE 4f0 -0.0003 -0.0009 0.0000 0.0011 0.0000 0.0001 0.0001 -0.0010 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0000 0.0009 -0.0001 0.0012 -0.0001 -0.0035 -0.0006 0.0003 -0.0001 28 FE 4f2+ 0.0000 -0.0003 -0.0004 0.0001 -0.0018 0.0001 0.0023 0.0009 0.0012 0.0039 29 FE 4f3+ 0.0000 0.0003 0.0004 0.0012 0.0001 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0005 -0.0001 0.0601 0.1031 -0.1234 0.1912 0.0249 0.0067 0.0449 31 H1 1s -0.0005 0.0010 -0.0004 -0.0004 0.0125 -0.0468 0.0808 0.0506 0.0877 -0.0522 32 H2 1s 0.0004 0.0009 0.0001 0.1380 -0.0913 -0.2572 -0.1848 0.0487 -0.0078 -0.0440 33 H2 1s -0.0011 0.0018 0.0005 0.0011 -0.0123 -0.0976 -0.0784 0.0949 -0.0899 0.0535 34 O1 1s -0.0005 -0.0030 -0.0038 -0.2287 -0.3748 -0.0050 0.0530 0.0267 0.0258 0.0110 35 O1 1s -0.0001 0.0045 0.0062 0.2626 0.4409 0.0156 -0.0933 -0.0293 0.0126 -0.1046 36 O1 2px -0.0005 -0.0033 -0.0038 0.0114 0.0319 -0.2571 0.3985 0.0612 0.0247 0.0808 37 O1 2px -0.0002 -0.0044 -0.0025 0.0049 0.0046 -0.2072 0.3319 0.0252 -0.0115 0.0960 38 O1 2px 0.0016 -0.0006 -0.0002 0.0220 0.0141 -0.0139 0.0594 -0.0289 -0.1051 0.1059 39 O23 1s -0.0012 -0.0062 0.0040 -0.5225 0.3301 -0.0134 -0.0533 0.0519 -0.0267 -0.0101 40 O23 1s 0.0000 0.0084 -0.0058 0.6016 -0.3895 0.0378 0.0941 -0.0613 -0.0119 0.1039 41 O23 2px 0.0007 0.0033 -0.0007 -0.0143 0.0203 0.2678 0.0903 -0.0551 0.4456 0.5848 42 O23 2px 0.0005 0.0041 0.0017 -0.0051 0.0033 0.2159 0.0814 -0.0218 0.3352 0.5195 43 O23 2px -0.0018 0.0007 0.0002 -0.0234 0.0064 0.0143 0.0079 0.0217 -0.1913 0.3328 44 O23 2py 0.0010 0.0057 -0.0041 -0.0247 0.0226 0.4651 0.3935 -0.1063 -0.2260 -0.2467 45 O23 2py 0.0005 0.0072 -0.0035 -0.0093 0.0022 0.3747 0.3242 -0.0456 -0.2061 -0.1904 46 O23 2py -0.0027 0.0010 -0.0004 -0.0402 0.0082 0.0263 0.0627 0.0469 -0.0120 -0.0687 47 N1 1s 0.0020 -0.0023 0.0016 0.0041 -0.0006 0.0254 0.0076 0.1541 0.0812 -0.0733 48 N1 2px 0.0001 0.0017 -0.0009 -0.0061 0.0011 -0.0576 -0.0184 -0.3690 -0.2009 0.1749 49 N1 2px -0.0009 0.0010 -0.0033 -0.0028 -0.0144 -0.0409 -0.0081 -0.3077 -0.3277 0.2984 50 N1 2py 0.0001 0.0030 -0.0019 -0.0104 -0.0001 -0.0996 -0.0315 -0.6389 -0.3583 0.3233 51 N1 2py -0.0016 0.0017 -0.0013 -0.0067 0.0036 -0.0715 -0.0382 -0.5282 -0.3786 0.3244 52 N1 2pz 0.0002 0.0022 -0.0015 -0.0093 -0.0001 -0.0815 -0.0245 -0.5112 -0.2998 0.2588 53 N1 2pz -0.0020 0.0064 -0.0017 -0.0057 -0.0009 -0.0801 -0.0277 -0.6327 -0.3139 0.2986 54 N2 1s 0.0010 -0.0012 -0.0016 0.0019 0.0010 0.0125 -0.0089 0.0743 -0.0853 0.0743 55 N2 2px -0.0002 -0.0017 -0.0020 0.0059 0.0016 0.0567 -0.0421 0.3549 -0.4302 0.3721 56 N2 2px 0.0007 -0.0010 -0.0027 0.0039 -0.0032 0.0404 -0.0414 0.2896 -0.5083 0.4349 57 N2 2pz 0.0001 0.0011 0.0015 -0.0046 -0.0008 -0.0401 0.0284 -0.2453 0.3130 -0.2619 58 N2 2pz -0.0009 0.0033 0.0018 -0.0030 0.0004 -0.0396 0.0322 -0.3056 0.3306 -0.3024 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1870 -0.1547 -0.1423 -0.0894 -0.0707 -0.0409 -0.0112 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0006 0.0003 0.0000 -0.0352 0.0000 0.0159 -0.0537 0.0007 -0.0001 0.0026 2 FE 1s 0.0019 0.0008 0.0001 -0.0829 0.0000 0.0268 -0.1223 0.0015 -0.0004 0.0076 3 FE 1s 0.0001 -0.0002 0.0001 -0.0585 -0.0003 0.0656 -0.1114 0.0017 0.0002 -0.0019 4 FE 1s 0.0433 -0.0027 0.0009 0.5367 0.0056 -0.1179 1.0462 -0.0105 -0.0090 -1.1019 5 FE 1s -0.0086 0.0009 -0.0003 0.0495 -0.0005 0.7945 2.6055 -0.0190 0.0142 -0.3413 6 FE 1s -0.0025 0.0000 0.0000 0.9427 -0.0034 -0.4310 -1.7751 0.0114 -0.0036 0.3819 7 FE 2px 0.0000 -0.0008 0.0029 0.0000 0.0055 0.0000 0.0000 0.0047 0.0018 0.0002 8 FE 2px 0.0000 -0.0060 0.0208 0.0001 0.0401 0.0000 0.0003 0.0345 0.0132 0.0013 9 FE 2px 0.0002 0.0112 -0.0061 0.0000 -0.0187 -0.0001 0.0003 0.0271 0.0147 0.0006 10 FE 2px -0.0004 -0.0196 -0.0086 -0.0004 0.5460 0.0044 -0.0093 -1.0358 0.1295 -0.0120 11 FE 2px -0.0011 -0.0583 0.0521 -0.0004 -1.8986 -0.0089 0.0163 1.4302 -0.7414 0.0339 12 FE 2pz 0.0006 0.0000 0.0000 0.0004 0.0000 -0.0053 0.0033 0.0000 0.0000 -0.0094 13 FE 2pz 0.0042 0.0003 0.0000 0.0025 0.0002 -0.0386 0.0240 -0.0003 -0.0002 -0.0686 14 FE 2pz 0.0028 0.0000 -0.0001 0.0466 -0.0001 0.0205 0.0714 -0.0006 0.0002 -0.0275 15 FE 2pz -0.0173 0.0003 -0.0003 -0.4298 0.0001 -0.4589 -0.7118 0.0049 0.0001 1.0573 16 FE 2pz 0.0138 -0.0004 0.0000 0.4261 -0.0061 2.3280 0.5371 0.0054 0.0077 -3.0268 17 FE 3d0 1.2263 -0.0308 -0.0012 -0.0188 0.0000 -0.0272 -0.0275 0.0004 0.0010 -0.1094 18 FE 3d0 0.3593 -0.0079 0.0000 -0.0164 0.0000 -0.0045 -0.0291 0.0002 0.0004 -0.1275 19 FE 3d0 0.0128 0.0001 0.0003 0.0972 -0.0002 -0.3668 0.3614 -0.0069 -0.0063 1.4532 20 FE 3d1+ 0.0094 0.4061 -1.1928 0.0000 0.0094 0.0001 -0.0002 -0.0408 0.0870 0.0010 21 FE 3d1+ 0.0022 0.1012 -0.3265 0.0000 -0.0330 -0.0002 0.0004 0.0465 0.0265 0.0007 22 FE 3d1+ -0.0015 -0.0656 0.0747 0.0003 0.2569 0.0006 0.0001 0.1911 -0.1083 -0.0095 23 FE 3d2+ -0.0297 -1.1998 -0.3841 0.0004 0.0229 -0.0001 0.0008 0.0567 0.0445 0.0010 24 FE 3d2+ -0.0090 -0.3256 -0.1132 -0.0003 0.0161 0.0005 -0.0008 -0.0374 0.0499 0.0014 25 FE 3d2+ 0.0021 0.0998 -0.0758 0.0002 -0.0857 -0.0025 0.0054 0.9347 -0.4076 -0.0120 26 FE 4f0 -0.0017 -0.0001 0.0002 -0.0008 0.0001 0.0006 -0.0014 0.0006 0.0005 0.0038 27 FE 4f1+ 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ -0.0001 -0.0012 0.0002 0.0001 0.0000 -0.0003 0.0000 -0.0011 -0.0027 -0.0007 29 FE 4f3+ -0.0001 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0189 -0.0245 0.0298 0.0152 -0.0040 -0.0218 0.0421 -0.0386 0.0455 -0.0004 31 H1 1s 0.0044 -0.0448 0.0424 -0.0610 -0.0756 0.0294 -0.1739 0.3706 -0.2430 -0.1076 32 H2 1s 0.0388 0.0229 -0.0296 0.0308 0.0046 -0.0440 0.0853 0.0373 -0.0467 -0.0019 33 H2 1s 0.0114 0.0446 -0.0426 -0.1229 0.0752 0.0610 -0.3549 -0.3636 0.2387 -0.2216 34 O1 1s 0.0059 -0.0489 0.0402 0.0400 -0.0383 -0.0393 0.0595 -0.0505 0.0333 -0.0281 35 O1 1s -0.0221 0.0805 -0.0555 -0.1274 0.2053 0.1244 -0.2254 0.0444 -0.0294 0.0483 36 O1 2px 0.0297 -0.0613 0.0628 -0.0256 0.0617 0.0223 -0.0287 0.1066 -0.1027 -0.0241 37 O1 2px 0.0371 -0.0674 0.0681 0.0040 0.1208 0.0510 0.0118 0.0705 -0.1450 -0.0062 38 O1 2px 0.0127 0.0034 -0.0013 0.2490 0.4310 -0.0942 0.7120 -1.8762 1.3473 -0.0454 39 O23 1s 0.0147 0.0483 -0.0403 0.0806 0.0389 -0.0788 0.1204 0.0484 -0.0330 -0.0546 40 O23 1s -0.0492 -0.0785 0.0551 -0.2565 -0.2066 0.2475 -0.4523 -0.0368 0.0289 0.0932 41 O23 2px -0.0321 -0.1112 -0.0760 0.0259 0.1075 -0.0217 0.0290 -0.0551 -0.1241 0.0248 42 O23 2px -0.0398 -0.1056 -0.0760 -0.0038 0.0731 -0.0503 -0.0119 -0.0933 -0.1836 0.0065 43 O23 2px -0.0112 0.0642 -0.0768 -0.2521 0.7455 0.1029 -0.7347 -0.3684 0.9277 0.0055 44 O23 2py -0.0532 -0.0033 0.1162 0.0455 0.0099 -0.0397 0.0533 0.1541 -0.0494 0.0386 45 O23 2py -0.0665 -0.0128 0.1217 -0.0054 0.0987 -0.0887 -0.0174 0.1361 -0.0659 0.0039 46 O23 2py -0.0225 -0.0317 0.0422 -0.4386 0.0600 0.1788 -1.2762 -1.9288 1.0326 0.0741 47 N1 1s -0.0009 -0.0143 0.0153 -0.0607 0.0213 -0.0319 -0.0718 0.0043 0.0116 -0.0232 48 N1 2px -0.0007 0.0378 -0.0502 0.0395 -0.1092 -0.0397 0.0823 -0.1921 -0.2660 -0.0617 49 N1 2px 0.0088 0.0896 -0.0791 -0.0050 -0.0155 -0.2081 0.1318 -0.9488 -0.6364 -0.0299 50 N1 2py -0.0007 0.0818 -0.0696 0.0694 0.0426 -0.0682 0.1450 0.0914 0.2495 -0.0904 51 N1 2py 0.0146 0.1169 -0.1118 -0.0060 0.1783 -0.3612 0.2414 0.4712 0.6217 -0.0047 52 N1 2pz 0.0139 0.0621 -0.0638 0.0854 0.0113 0.1625 0.1507 -0.0975 -0.1217 0.4008 53 N1 2pz -0.0090 0.0990 -0.0920 0.0511 0.0868 0.1561 0.1569 -0.2996 -0.3426 1.0169 54 N2 1s -0.0001 0.0143 -0.0153 -0.0304 -0.0211 -0.0161 -0.0359 -0.0033 -0.0126 -0.0122 55 N2 2px 0.0029 0.0895 -0.0855 -0.0401 -0.0183 0.0388 -0.0837 -0.0147 0.0796 0.0487 56 N2 2px -0.0041 0.1467 -0.1368 0.0039 0.1452 0.2082 -0.1393 -0.0613 0.2147 -0.0126 57 N2 2pz 0.0053 -0.0623 0.0638 0.0429 -0.0117 0.0806 0.0764 0.0953 0.1196 0.1980 58 N2 2pz -0.0076 -0.0987 0.0921 0.0254 -0.0863 0.0756 0.0813 0.2963 0.3381 0.5014 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0087 0.0043 0.0533 0.0576 0.1269 0.1471 0.1832 0.2111 0.2186 0.2879 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0003 -0.0078 0.0016 0.1765 0.0001 -0.0104 0.0185 -0.0002 -0.0006 0.0006 2 FE 1s 0.0005 0.0155 0.0032 0.3481 0.0002 -0.0708 0.0277 -0.0008 -0.0012 0.0012 3 FE 1s 0.0013 -0.1471 0.0057 0.6149 -0.0001 0.1968 0.1005 0.0013 -0.0017 0.0028 4 FE 1s -0.0395 3.4584 -0.0303 -4.2426 -0.0096 -6.2132 1.3249 0.0014 -0.0083 -0.0261 5 FE 1s 0.0077 -2.0905 0.0293 3.3123 0.0053 2.0225 -0.9053 -0.0064 0.0087 0.0030 6 FE 1s 0.0049 0.1059 -0.0068 -0.6109 -0.0010 0.2788 0.2568 0.0037 -0.0012 0.0016 7 FE 2px -0.0097 0.0000 -0.0032 0.0001 -0.0275 0.0000 -0.0002 0.0078 0.0009 0.0172 8 FE 2px -0.0710 0.0000 -0.0235 0.0004 -0.2018 0.0001 -0.0014 0.0575 0.0066 0.1270 9 FE 2px -0.0252 0.0001 0.0107 0.0000 -0.1556 -0.0003 -0.0010 0.0523 0.0544 0.0838 10 FE 2px 0.5704 0.0005 0.0344 -0.0033 2.4464 0.0040 0.0148 -0.7928 -1.1546 0.1022 11 FE 2px -2.0995 -0.0047 -1.4529 0.0194 0.0272 -0.0002 0.0014 0.0343 0.8396 -1.5136 12 FE 2pz -0.0002 0.0149 0.0001 0.0050 0.0000 0.0294 0.0025 0.0001 0.0002 0.0000 13 FE 2pz -0.0015 0.1092 0.0010 0.0368 0.0002 0.2157 0.0182 0.0009 0.0016 -0.0002 14 FE 2pz -0.0002 0.0042 0.0006 0.0414 0.0003 0.1503 -0.0287 -0.0002 0.0013 -0.0006 15 FE 2pz 0.0199 -1.1403 -0.0170 -1.0032 0.0009 -0.5086 -0.8325 -0.0080 -0.0105 0.0101 16 FE 2pz -0.0561 1.4152 0.0142 0.4419 -0.0008 -0.5851 -0.0163 -0.0018 -0.0002 -0.0033 17 FE 3d0 -0.0019 -0.0930 0.0006 0.0482 -0.0006 -0.0968 0.1353 0.0011 -0.0011 0.0002 18 FE 3d0 -0.0027 0.0146 -0.0001 -0.0897 -0.0011 -0.1133 0.2200 0.0036 -0.0018 -0.0005 19 FE 3d0 0.0346 -0.2371 0.0031 1.1125 0.0178 1.3166 -4.3461 -0.0514 0.0257 -0.0009 20 FE 3d1+ -0.0371 0.0005 -0.0159 -0.0001 -0.0675 0.0003 0.0006 -0.0657 0.0827 -0.0810 21 FE 3d1+ -0.0331 -0.0001 -0.0257 0.0002 0.0977 -0.0002 0.0021 -0.1314 0.0506 -0.0651 22 FE 3d1+ 0.6514 -0.0007 0.9371 -0.0097 0.1076 -0.0090 -0.0220 2.0672 0.3660 1.3955 23 FE 3d2+ -0.0441 0.0003 -0.0352 -0.0008 0.0370 0.0005 0.0018 -0.1524 0.0279 0.0726 24 FE 3d2+ -0.0525 0.0004 -0.0657 0.0034 -0.0656 0.0012 0.0010 -0.1509 -0.0634 0.0471 25 FE 3d2+ 0.9050 0.0010 0.9800 -0.0082 0.1973 -0.0068 -0.0386 3.2184 -0.3576 -2.0464 26 FE 4f0 -0.0005 -0.0017 0.0003 0.0036 0.0008 -0.0014 -0.0010 0.0000 0.0001 0.0008 27 FE 4f1+ -0.0023 -0.0005 0.0034 -0.0008 -0.0014 0.0000 0.0003 0.0008 0.0055 0.0021 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0004 -0.0025 -0.0039 -0.0055 29 FE 4f3+ 0.0006 0.0020 -0.0001 0.0009 -0.0005 -0.0062 0.0020 -0.0008 0.0002 0.0004 30 H1 1s -0.0087 0.0731 0.0393 -0.0622 0.0147 0.0781 -0.0375 -0.0157 0.1763 -0.0217 31 H1 1s -0.1759 0.2184 0.0669 -0.4597 0.2313 0.8413 -0.1561 0.0901 2.3539 -0.7210 32 H2 1s 0.0082 0.1466 -0.0408 -0.1232 -0.0139 0.1580 -0.0775 0.0153 -0.1757 0.0220 33 H2 1s 0.1676 0.4513 -0.0803 -0.9196 -0.2283 1.7063 -0.3311 -0.0850 -2.3583 0.7399 34 O1 1s 0.0429 0.0223 0.0314 -0.0730 0.0506 0.0707 0.0272 -0.0227 0.0368 -0.0774 35 O1 1s -0.0936 -0.0575 -0.1037 0.2804 -0.5576 -0.6271 -0.0891 0.0808 -0.3463 1.1300 36 O1 2px 0.0129 -0.0815 -0.0716 -0.0666 0.0249 0.0204 0.0224 -0.0516 -0.2217 0.0436 37 O1 2px 0.0485 -0.1799 -0.1689 -0.0140 0.0990 0.0143 -0.0434 -0.2013 -0.7246 0.0044 38 O1 2px 0.7484 0.8504 0.7561 0.4274 -0.3888 -1.2942 -0.3486 -0.4992 -2.0833 2.1046 39 O23 1s -0.0451 0.0440 -0.0330 -0.1452 -0.0510 0.1419 0.0530 0.0247 -0.0358 0.0773 40 O23 1s 0.0968 -0.1156 0.1102 0.5587 0.5564 -1.2541 -0.1677 -0.0907 0.3403 -1.1303 41 O23 2px -0.1279 0.0810 -0.1517 0.0692 -0.0184 -0.0197 -0.0254 0.2166 -0.0965 0.0811 42 O23 2px -0.1993 0.1798 -0.3240 0.0196 0.0572 -0.0111 0.0370 0.5563 -0.2734 0.0579 43 O23 2px 2.4458 -0.8327 2.9857 -0.4706 -1.0828 1.3003 0.3216 1.4519 -1.7023 1.1388 44 O23 2py 0.0901 0.1407 0.0072 0.1152 0.0395 -0.0318 -0.0369 -0.1856 -0.2035 0.0077 45 O23 2py 0.1694 0.3117 -0.0067 0.0255 0.0806 -0.0149 0.0808 -0.5505 -0.6875 -0.0187 46 O23 2py -0.5416 -1.4489 -0.8725 -0.7492 0.1723 2.2605 0.6155 -1.3823 -1.4337 1.7954 47 N1 1s -0.0183 0.1044 -0.0256 0.0763 -0.0629 0.0359 0.0367 0.0089 -0.0054 -0.0732 48 N1 2px 0.3641 -0.0806 -0.1559 -0.1166 -0.1615 -0.0392 -0.0713 -0.1441 0.1019 0.0316 49 N1 2px 1.0157 -0.2310 -0.8024 -0.4094 -0.6185 -0.3251 -0.9713 -1.9007 0.5952 1.0051 50 N1 2py 0.0220 -0.1369 -0.0592 -0.2024 0.1181 -0.0675 -0.1280 0.1007 -0.0724 -0.0982 51 N1 2py 0.3201 -0.3918 0.1397 -0.7161 1.2455 -0.5702 -1.7357 1.3241 -0.3035 -0.0464 52 N1 2pz -0.0843 -0.0347 0.2264 -0.2170 -0.0304 -0.0100 0.2870 -0.0508 -0.1026 -0.1411 53 N1 2pz -0.2715 -0.2428 0.8540 -1.3389 0.4092 -0.7028 2.4142 -0.7072 -0.3672 0.0832 54 N2 1s 0.0174 0.0519 0.0273 0.0375 0.0630 0.0177 0.0189 -0.0084 0.0057 0.0732 55 N2 2px 0.2041 0.0811 -0.1251 0.1181 0.0217 0.0390 0.0735 0.0177 -0.0127 -0.0679 56 N2 2px 0.7840 0.2315 -0.2638 0.4129 0.7603 0.3245 0.9966 0.2311 0.0299 0.4624 57 N2 2pz 0.0946 -0.0154 -0.2310 -0.1051 0.0286 -0.0060 0.1436 0.0556 0.1017 0.1404 58 N2 2pz 0.2926 -0.1140 -0.8755 -0.6547 -0.4233 -0.3553 1.1956 0.7499 0.3482 -0.0829 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.3410 0.6512 0.7802 0.8308 0.9078 1.1510 1.1937 1.2355 1.2763 1.3168 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.1194 0.0446 0.0003 0.0017 -0.0003 -0.0001 -0.0132 0.0000 -0.0003 0.0185 2 FE 1s 0.2290 0.1853 0.0011 0.0703 0.0010 -0.0014 -0.0315 -0.0004 -0.0016 0.0891 3 FE 1s 0.4900 -0.2349 -0.0012 -0.2742 -0.0065 0.0028 -0.0561 0.0010 0.0026 -0.1514 4 FE 1s -3.6393 2.3153 0.0056 0.0194 0.0078 0.0122 1.8855 -0.0086 -0.0070 1.3620 5 FE 1s -0.2188 -0.4374 -0.0013 -0.0195 -0.0040 0.0073 0.4508 0.0017 0.0093 -0.6152 6 FE 1s 0.3110 -0.2138 -0.0005 -0.0037 0.0005 -0.0028 -0.2442 -0.0001 -0.0025 0.1340 7 FE 2px -0.0001 0.0001 -0.0269 0.0002 -0.0139 -0.0118 0.0000 -0.0148 0.0036 -0.0003 8 FE 2px -0.0008 0.0006 -0.2026 0.0016 -0.1050 -0.0904 0.0004 -0.1134 0.0279 -0.0021 9 FE 2px -0.0002 -0.0003 0.1227 -0.0007 0.0498 0.0934 -0.0006 0.0855 -0.0091 0.0018 10 FE 2px -0.0033 0.0007 -0.0767 -0.0038 0.0906 -0.8495 0.0054 0.0233 0.3671 0.0082 11 FE 2px 0.0085 -0.0016 0.6140 -0.0100 0.6323 0.4718 0.0008 0.3010 -0.7196 -0.0094 12 FE 2pz -0.0186 0.0383 0.0001 -0.0017 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0027 13 FE 2pz -0.1371 0.2868 0.0006 -0.0132 -0.0001 -0.0001 -0.0432 0.0002 0.0001 -0.0206 14 FE 2pz -0.1831 -0.1387 -0.0002 0.1222 0.0019 -0.0002 0.0437 -0.0002 -0.0003 0.0288 15 FE 2pz 2.6454 -0.0695 0.0001 -0.0992 -0.0026 -0.0076 -0.9294 0.0026 -0.0003 -0.3336 16 FE 2pz -0.3326 -0.5001 -0.0023 -0.7592 -0.0108 0.0032 0.1068 0.0035 0.0104 -0.9903 17 FE 3d0 0.0293 -0.2260 0.0006 0.8186 0.0130 -0.0017 0.1030 -0.0005 0.0005 -0.0612 18 FE 3d0 0.1463 0.3802 -0.0015 -1.5660 -0.0239 0.0035 -0.1266 0.0006 -0.0010 0.1562 19 FE 3d0 -1.8185 -0.6774 0.0020 2.0427 0.0320 -0.0084 -0.2354 0.0041 0.0079 -1.2349 20 FE 3d1+ 0.0003 -0.0008 0.3310 0.0046 -0.4544 -0.5291 0.0069 0.0382 -0.1938 -0.0068 21 FE 3d1+ 0.0010 0.0023 -1.0173 -0.0067 0.8252 1.2846 -0.0164 -0.0730 0.4055 0.0165 22 FE 3d1+ -0.0062 -0.0042 1.0786 0.0095 -0.7567 -0.1957 0.0042 0.4884 -0.2079 -0.0035 23 FE 3d2+ -0.0011 -0.0009 0.0581 0.0102 -0.6167 0.4880 -0.0066 0.1104 0.1644 0.0065 24 FE 3d2+ 0.0020 0.0025 0.1430 -0.0269 1.4380 -1.1613 0.0157 -0.2531 -0.4084 -0.0171 25 FE 3d2+ 0.0020 -0.0029 -0.5631 0.0380 -2.0508 0.6842 -0.0114 0.7444 0.2615 0.0320 26 FE 4f0 0.0062 -0.0043 0.0004 0.0107 0.0004 0.0004 -0.0013 0.0006 -0.0002 0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0027 0.0030 -0.0001 0.0000 -0.0067 0.0004 28 FE 4f2+ 0.0003 0.0000 -0.0006 -0.0001 -0.0034 -0.0074 0.0001 -0.0060 0.0020 -0.0005 29 FE 4f3+ 0.0042 0.0004 -0.0002 -0.0015 0.0001 0.0001 0.0001 -0.0006 0.0002 0.0030 30 H1 1s 0.0298 0.0840 0.1703 -0.0891 0.0364 -0.4434 0.7672 0.0764 0.7551 0.1151 31 H1 1s 1.4565 -0.3393 -0.1450 0.1111 0.2235 1.1912 -1.3772 -0.0548 -1.5672 -0.4371 32 H2 1s 0.0576 0.1688 -0.1705 -0.1750 -0.0421 0.4678 1.5380 -0.0818 -0.7441 0.1592 33 H2 1s 2.8756 -0.6770 0.1436 0.2280 -0.2179 -1.2321 -2.7594 0.0662 1.5577 -0.7250 34 O1 1s -0.0290 -0.0139 0.0184 0.0131 -0.0005 -0.1761 0.0217 -0.0152 0.0256 0.0249 35 O1 1s -0.0523 -0.0361 0.2483 -0.1210 0.0819 -0.0666 0.2182 -0.0131 0.3333 -0.0095 36 O1 2px -0.2480 0.0908 0.0848 -0.0379 -0.0653 -0.0135 -0.2531 0.0600 -0.3784 -0.0977 37 O1 2px -0.7256 0.0350 0.1160 0.0995 0.0162 -0.5076 0.2333 -0.1417 0.2695 0.1918 38 O1 2px -1.4599 0.2684 -0.0015 0.1382 -0.0630 -1.0784 0.7957 -0.1286 1.0934 0.0708 39 O23 1s -0.0599 -0.0278 -0.0187 0.0276 0.0021 0.1762 0.0383 0.0147 -0.0264 0.0507 40 O23 1s -0.0863 -0.0712 -0.2490 -0.2367 -0.0880 0.0751 0.4412 0.0120 -0.3292 -0.0375 41 O23 2px 0.2463 -0.0903 -0.2272 0.0355 0.2146 -0.0348 0.2592 0.0458 -0.1649 0.0799 42 O23 2px 0.7200 -0.0349 0.3421 -0.1004 -0.1898 -0.1474 -0.2320 0.0256 0.1054 -0.1800 43 O23 2px 1.4330 -0.2671 -0.6063 -0.1137 -1.5057 -0.5122 -0.7986 0.0064 0.9227 -0.0032 44 O23 2py 0.4269 -0.1581 0.2286 0.0681 -0.1985 0.0131 0.4458 0.0404 -0.3401 0.1480 45 O23 2py 1.2481 -0.0588 -0.0648 -0.1787 0.1212 -0.5053 -0.3965 -0.1754 0.2558 -0.3272 46 O23 2py 2.4934 -0.4608 0.3454 -0.2577 0.7871 -0.9734 -1.3707 -0.1463 0.7193 -0.0605 47 N1 1s -0.0282 0.1297 -0.1226 0.0446 -0.0506 -0.0193 -0.0025 -0.0132 0.0122 0.0248 48 N1 2px -0.0890 -0.5741 0.0324 -0.1523 0.2356 0.0210 -0.0308 1.2903 -0.7855 0.3987 49 N1 2px 0.0379 0.5057 -0.8011 0.3841 0.2551 0.0304 -0.1213 -1.2303 0.6890 -0.3689 50 N1 2py -0.1548 -0.9956 0.6927 -0.2615 0.1632 0.3811 -0.0662 -1.0405 0.0399 0.6546 51 N1 2py 0.0632 0.8698 -0.7409 0.6857 -0.7243 -0.0835 -0.2059 0.8601 0.2691 -0.5809 52 N1 2pz -0.0784 -0.5060 0.3941 -0.2518 0.2133 0.2642 0.2187 0.5623 0.4962 -1.3962 53 N1 2pz 0.7755 1.4780 -0.8087 -0.0427 -0.1826 -0.1424 -0.0014 -0.5231 -0.1519 1.9510 54 N2 1s -0.0145 0.0644 0.1233 0.0209 0.0514 0.0193 -0.0013 0.0131 -0.0127 0.0120 55 N2 2px 0.0894 0.5720 0.6218 0.1457 0.2637 0.3425 0.0315 -0.2519 -0.3473 -0.3707 56 N2 2px -0.0399 -0.4995 -1.0486 -0.3787 -0.5174 -0.0509 0.1162 0.1256 0.5713 0.3442 57 N2 2pz -0.0395 -0.2513 -0.3966 -0.1218 -0.2185 -0.2594 0.1127 -0.5561 -0.4746 -0.6860 58 N2 2pz 0.3891 0.7359 0.8138 -0.0268 0.1805 0.1421 0.0007 0.5131 0.1247 0.9575 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.3251 1.3321 1.4405 1.6441 2.3051 2.4595 2.7249 2.7724 3.3547 5.0893 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0005 0.0000 0.0003 0.0556 -0.3829 0.0002 -0.5985 -0.0059 -0.7332 0.0052 2 FE 1s 0.0029 0.0001 0.0008 0.0816 -1.5394 0.0008 -2.4509 -0.0244 -3.3739 0.0257 3 FE 1s -0.0053 -0.0006 0.0014 0.4895 1.3150 -0.0002 2.0970 0.0212 4.1519 -0.0352 4 FE 1s 0.0329 0.0003 -0.0092 -3.0437 -1.5870 -0.0013 -0.8501 -0.0104 -4.9548 0.1241 5 FE 1s -0.0178 0.0016 -0.0006 0.1531 1.1678 0.0001 0.4647 0.0050 0.9102 -0.0329 6 FE 1s 0.0040 -0.0007 0.0007 0.1466 -0.1537 -0.0001 0.0556 0.0005 -0.0244 -0.0032 7 FE 2px 0.0042 -0.0103 0.0870 -0.0004 0.0000 0.2076 0.0007 -0.0557 -0.0001 -0.0013 8 FE 2px 0.0319 -0.0792 0.6740 -0.0032 -0.0001 1.6783 0.0055 -0.4568 -0.0004 -0.0127 9 FE 2px -0.0189 0.1188 -0.6228 0.0032 0.0003 -2.1188 -0.0056 0.4366 0.0003 0.0207 10 FE 2px -0.3152 -0.5001 0.9083 -0.0046 -0.0017 0.9945 -0.0123 1.4310 0.0002 -0.0117 11 FE 2px 0.1795 0.3122 0.4160 -0.0012 -0.0002 0.2797 -0.0022 0.2904 0.0001 -0.0160 12 FE 2pz -0.0001 0.0000 0.0001 0.0409 -0.1937 -0.0001 0.1221 0.0009 0.0134 0.0000 13 FE 2pz -0.0006 -0.0003 0.0008 0.3199 -1.5554 -0.0010 0.9995 0.0078 0.1124 0.0005 14 FE 2pz 0.0010 0.0002 -0.0015 -0.4684 1.9374 0.0011 -1.1937 -0.0095 -0.3847 -0.0002 15 FE 2pz -0.0075 -0.0007 0.0079 2.1550 -1.1713 0.0011 -0.3031 -0.0025 2.4968 -0.0319 16 FE 2pz -0.0252 0.0036 -0.0022 -0.2205 0.0360 0.0003 -0.2565 -0.0026 0.1280 0.0223 17 FE 3d0 -0.0012 0.0007 0.0006 0.1273 -0.0357 -0.0001 0.0178 0.0002 0.0251 -0.0061 18 FE 3d0 0.0032 -0.0013 -0.0012 -0.2705 0.0031 -0.0001 0.0773 0.0006 0.0189 0.0183 19 FE 3d0 -0.0272 0.0066 -0.0093 -2.0244 0.1075 -0.0009 -0.3261 -0.0039 -1.0165 -0.0326 20 FE 3d1+ 0.1686 -0.1747 0.1177 -0.0003 -0.0001 -0.0417 -0.0013 0.1525 0.0002 -0.0018 21 FE 3d1+ -0.3652 0.6295 -0.8983 0.0031 0.0007 0.3502 0.0085 -0.9133 -0.0005 -0.0037 22 FE 3d1+ 0.1597 0.2477 0.0496 0.0009 0.0008 -0.4358 0.0059 -0.6838 -0.0001 0.0060 23 FE 3d2+ -0.1820 -0.1371 -0.0602 -0.0001 -0.0003 0.0018 0.0003 -0.0778 -0.0003 0.0017 24 FE 3d2+ 0.4763 0.2855 0.5669 -0.0015 0.0003 -0.1308 -0.0039 0.5069 0.0004 -0.0034 25 FE 3d2+ -0.9114 0.6870 -0.9580 0.0028 -0.0015 0.7968 -0.0048 0.4590 -0.0003 -0.0204 26 FE 4f0 -0.0003 -0.0003 0.0004 0.0171 -0.0142 0.0006 -0.0352 -0.0009 0.1422 0.5386 27 FE 4f1+ 0.0001 0.0083 -0.0273 0.0004 0.0000 0.0194 0.0010 -0.0671 -0.0009 0.9624 28 FE 4f2+ 0.0001 0.0122 0.0239 0.0002 -0.0010 -0.0032 -0.0006 0.1006 -0.0006 0.7305 29 FE 4f3+ 0.0004 -0.0002 -0.0001 0.0144 -0.0201 0.0000 -0.0382 -0.0009 0.1325 -0.5000 30 H1 1s -0.6216 0.0964 -0.5384 0.3732 0.0399 0.3185 -0.0895 0.0094 0.0981 -0.0066 31 H1 1s 1.4483 0.2131 -0.2334 0.9579 0.2210 0.4992 0.1961 0.3307 0.2949 -0.0505 32 H2 1s 0.6203 -0.0965 0.5434 0.7423 0.0802 -0.3177 -0.1790 -0.0114 0.1964 0.0080 33 H2 1s -1.4673 -0.2149 0.2425 1.9106 0.4427 -0.4984 0.3999 -0.3236 0.5902 0.0076 34 O1 1s -0.0029 -0.1222 0.0534 -0.2822 -0.4544 -0.5285 -0.6847 -1.7163 0.9530 0.0158 35 O1 1s -0.1426 -0.0413 0.1228 -0.1805 -0.8536 -1.2823 -0.9913 -2.9145 1.9021 0.0387 36 O1 2px 0.2760 0.1055 -0.6680 0.5243 0.0595 0.3168 -0.1780 -0.1711 0.1906 -0.0130 37 O1 2px -0.1961 -0.4263 1.5919 -1.6443 -0.0455 -0.8247 0.4005 0.6322 -1.0886 0.0416 38 O1 2px -0.8254 -0.2544 -0.1884 -0.7349 -0.2097 -0.5755 -0.3745 -0.5446 -0.3959 0.0490 39 O23 1s 0.0054 0.1236 -0.0560 -0.5654 -0.9136 0.5296 -1.4156 1.6960 1.9053 -0.0284 40 O23 1s 0.1395 0.0442 -0.1240 -0.3633 -1.7161 1.2844 -2.0605 2.8852 3.8039 -0.0603 41 O23 2px 0.1679 -1.1116 -0.5727 -0.5200 -0.0596 0.2112 0.1792 0.0458 -0.1906 0.0133 42 O23 2px -0.1235 1.6436 1.0331 1.6360 0.0458 -0.5809 -0.4051 -0.1472 1.0889 -0.0283 43 O23 2px -1.2016 -0.5049 -1.1604 0.7384 0.2102 -0.3195 0.3815 -0.3720 0.3957 0.0103 44 O23 2py 0.2276 0.7642 -0.4464 -0.9007 -0.1026 0.2424 0.3135 -0.2189 -0.3301 -0.0165 45 O23 2py -0.1736 -1.4433 1.2627 2.8321 0.0776 -0.6129 -0.7121 0.8045 1.8862 0.0268 46 O23 2py -0.2580 -0.0071 0.4615 1.2719 0.3654 -0.4799 0.6606 -0.4003 0.6858 -0.0087 47 N1 1s -0.0038 0.0216 -0.0268 -0.0208 -0.0126 0.0029 0.0019 -0.0148 -0.0004 0.0075 48 N1 2px -0.9088 -0.0195 0.1883 0.1335 -0.0913 0.0775 0.0200 -0.0281 -0.0143 0.0035 49 N1 2px 1.0474 -0.2565 -0.2366 -0.3633 -0.1190 -0.4938 -0.1572 -0.3359 -0.1691 0.0012 50 N1 2py -0.0401 -0.1565 -0.0606 0.2323 -0.1580 0.0680 0.0347 -0.0586 -0.0248 -0.0021 51 N1 2py -0.3040 0.5315 -0.2713 -0.6301 -0.2076 0.3066 -0.2787 0.1315 -0.2931 -0.0026 52 N1 2pz 0.5398 -0.0387 0.0696 -0.0689 -0.1316 0.0699 -0.0091 -0.0599 -0.0470 0.0042 53 N1 2pz -0.5686 -0.1807 -0.1704 0.6105 0.1432 0.0774 0.2236 0.2171 -0.2623 0.0056 54 N2 1s 0.0048 -0.0218 0.0267 -0.0105 -0.0063 -0.0028 0.0007 0.0145 0.0001 -0.0198 55 N2 2px -0.5179 -0.1413 0.0387 -0.1346 0.0913 0.0977 -0.0191 -0.0653 0.0143 0.0012 56 N2 2px 0.2837 0.3273 -0.3479 0.3657 0.1196 0.0189 0.1605 -0.0489 0.1691 0.0015 57 N2 2pz -0.5931 0.0461 -0.0725 -0.0344 -0.0659 -0.0699 -0.0054 0.0596 -0.0235 -0.0058 58 N2 2pz 0.6404 0.1695 0.1778 0.3053 0.0721 -0.0774 0.1148 -0.2129 -0.1312 0.0193 Orbital 51 52 53 54 55 56 57 58 Energy 5.0897 5.1598 5.1766 5.4675 5.6437 40.2819 40.3366 56.2904 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0077 0.0046 0.0887 -0.0051 -0.0006 0.0000 0.0054 2.3946 2 FE 1s -0.0374 0.0236 0.4551 -0.0058 -0.0030 -0.0002 -0.0388 2.3097 3 FE 1s 0.0499 -0.0349 -0.6798 -0.0641 0.0043 0.0002 0.0659 -1.3361 4 FE 1s -0.1902 0.0478 1.0172 0.4145 -0.0068 0.0001 0.0417 0.9405 5 FE 1s 0.0563 -0.0033 -0.0746 -0.0757 0.0006 -0.0003 -0.1255 -0.2734 6 FE 1s 0.0041 -0.0005 -0.0146 0.0093 0.0001 0.0001 0.0321 0.0089 7 FE 2px -0.0010 0.0054 -0.0004 0.0000 0.0064 1.7578 -0.0049 0.0000 8 FE 2px -0.0087 0.0506 -0.0030 0.0003 0.0625 1.1216 -0.0032 0.0000 9 FE 2px 0.0131 -0.0548 0.0027 -0.0003 -0.0970 -0.5832 0.0016 0.0000 10 FE 2px -0.0037 -0.3261 0.0203 -0.0044 0.3624 0.1511 -0.0004 0.0000 11 FE 2px -0.0064 -0.0215 0.0011 0.0000 -0.1067 0.0320 -0.0001 0.0000 12 FE 2pz -0.0003 0.0000 -0.0004 -0.0148 0.0000 0.0050 1.7604 -0.0188 13 FE 2pz -0.0029 0.0006 -0.0030 -0.1408 -0.0002 0.0032 1.1341 -0.0323 14 FE 2pz 0.0038 0.0012 0.0628 0.2600 0.0000 -0.0017 -0.6113 0.0633 15 FE 2pz 0.0378 -0.0253 -0.6456 -0.8098 0.0030 0.0007 0.2380 -0.2448 16 FE 2pz -0.0346 -0.0033 0.0020 0.0679 -0.0002 -0.0001 -0.0417 0.0014 17 FE 3d0 0.0098 -0.0007 -0.0170 -0.0079 0.0002 0.0000 0.0049 -0.0024 18 FE 3d0 -0.0299 0.0013 0.0305 0.0036 -0.0004 0.0000 0.0092 -0.0125 19 FE 3d0 0.0620 0.0140 0.3028 0.1467 -0.0013 -0.0004 -0.1281 0.1607 20 FE 3d1+ -0.0009 -0.0319 0.0021 -0.0004 0.0175 -0.0058 0.0000 0.0000 21 FE 3d1+ -0.0044 0.2092 -0.0131 0.0025 -0.1527 0.0500 -0.0001 0.0000 22 FE 3d1+ 0.0009 0.1235 -0.0042 0.0007 0.4117 -0.0409 0.0001 0.0000 23 FE 3d2+ 0.0011 0.0195 -0.0013 0.0002 -0.0139 0.0012 0.0000 0.0000 24 FE 3d2+ -0.0014 -0.1295 0.0082 -0.0016 0.1168 -0.0187 0.0001 0.0000 25 FE 3d2+ -0.0065 0.0140 -0.0022 0.0015 -0.6698 0.0523 -0.0002 0.0000 26 FE 4f0 -0.8660 0.0378 0.9634 0.1214 -0.0124 0.0000 -0.0012 0.0058 27 FE 4f1+ 0.5978 -0.8454 0.0340 -0.0102 0.0095 -0.0029 0.0000 0.0000 28 FE 4f2+ 0.4271 1.1290 -0.0699 0.0136 0.0349 0.0021 0.0000 0.0000 29 FE 4f3+ 0.8427 0.0657 1.0049 0.1095 -0.0011 0.0001 -0.0012 0.0045 30 H1 1s -0.0057 0.0253 -0.0358 -0.0176 -0.0474 0.0226 -0.0046 -0.0058 31 H1 1s -0.0020 0.0673 -0.0972 -0.1499 -0.0191 0.0446 0.0175 -0.0719 32 H2 1s 0.0017 -0.0304 -0.0666 -0.0364 0.0479 -0.0226 -0.0090 -0.0117 33 H2 1s 0.0639 -0.0757 -0.1833 -0.3023 0.0206 -0.0444 0.0355 -0.1438 34 O1 1s 0.0122 0.2032 -0.2353 -0.0596 0.0896 0.0007 -0.0002 -0.0390 35 O1 1s 0.0259 0.3578 -0.4775 -0.1532 0.2732 -0.0585 0.0376 -0.1183 36 O1 2px -0.0058 0.0673 -0.0643 -0.0326 -0.0211 0.0243 -0.0081 -0.0102 37 O1 2px 0.0094 -0.2456 0.3309 0.1954 0.1105 -0.0789 -0.0079 0.1082 38 O1 2px -0.0087 0.0182 0.0844 0.1574 0.2428 -0.0625 -0.0325 0.1100 39 O23 1s -0.0003 -0.2376 -0.4345 -0.1257 -0.0856 -0.0007 -0.0005 -0.0780 40 O23 1s -0.0089 -0.4279 -0.8917 -0.3175 -0.2654 0.0588 0.0747 -0.2365 41 O23 2px 0.0044 0.0390 0.0582 0.0338 0.0116 0.0122 0.0080 0.0102 42 O23 2px 0.0033 -0.1022 -0.3103 -0.1994 -0.0034 -0.0479 0.0083 -0.1082 43 O23 2px 0.0399 0.0894 -0.0906 -0.1563 -0.1470 -0.0740 0.0328 -0.1100 44 O23 2py -0.0159 0.0651 0.1015 0.0587 -0.0322 0.0210 0.0139 0.0176 45 O23 2py 0.0516 -0.2754 -0.5334 -0.3469 0.1356 -0.0634 0.0143 -0.1875 46 O23 2py 0.0533 -0.0367 -0.1441 -0.2742 0.3667 -0.0291 0.0566 -0.1905 47 N1 1s 0.0276 -0.0095 -0.1929 1.6714 -1.2257 -0.0085 -0.0259 -0.0046 48 N1 2px 0.0032 0.0082 -0.0147 0.0934 -0.0453 0.0069 0.0074 0.0025 49 N1 2px -0.0025 0.0282 0.0440 -0.1059 0.0300 -0.0543 -0.0036 0.0506 50 N1 2py -0.0005 0.0093 -0.0254 0.1616 -0.0986 0.0064 0.0129 0.0044 51 N1 2py 0.0054 -0.0049 0.0810 -0.1835 -0.0670 0.0298 -0.0067 0.0876 52 N1 2pz 0.0050 0.0081 -0.0037 0.1209 -0.0669 0.0068 0.0069 0.0064 53 N1 2pz -0.0364 -0.0356 0.0033 -0.0436 -0.0354 0.0053 0.0313 0.0202 54 N2 1s -0.0126 -0.0355 -0.0818 0.8326 1.2315 0.0084 -0.0130 -0.0023 55 N2 2px 0.0008 0.0167 0.0125 -0.0928 -0.1088 0.0090 -0.0075 -0.0025 56 N2 2px -0.0024 -0.0008 -0.0461 0.1062 -0.0417 -0.0013 0.0038 -0.0506 57 N2 2pz -0.0027 -0.0104 -0.0004 0.0602 0.0672 -0.0068 0.0035 0.0032 58 N2 2pz -0.0082 0.0408 -0.0015 -0.0213 0.0351 -0.0052 0.0157 0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1099 -1.5370 -0.9099 -0.7961 -0.7473 -0.7161 0.0000 0.0000 -0.1551 -0.0708 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1.0000 0.0000 0.0000 1 FE 2py -0.1579 -0.0091 0.0130 -0.0116 -0.0045 0.0000 0.0008 0.0024 0.0055 -0.0047 2 FE 2py -1.0473 -0.0636 0.0930 -0.0826 -0.0322 -0.0002 0.0061 0.0177 0.0401 -0.0345 3 FE 2py -0.5512 -0.0198 0.0319 -0.0657 -0.0494 -0.0003 -0.0106 -0.0063 -0.0187 -0.0268 4 FE 2py -0.0049 0.0469 -0.0744 0.1104 0.0596 0.0005 0.0185 -0.0072 0.5438 1.0365 5 FE 2py -0.0002 -0.0025 -0.0072 0.2220 0.2134 0.0019 0.0538 0.0462 -1.8951 -1.4402 6 FE 3d2- -0.0006 -0.0202 0.0435 0.0893 -0.0347 -0.0008 -1.2086 0.3866 -0.0223 0.0546 7 FE 3d2- -0.0005 -0.0174 0.0183 0.0853 -0.0113 -0.0005 -0.3186 0.1102 -0.0161 -0.0377 8 FE 3d2- 0.0012 -0.0076 0.0443 0.1744 0.1461 0.0008 0.0944 0.0674 0.0870 0.9337 9 FE 3d1- -0.0012 -0.0319 0.1202 0.0491 0.0772 0.0010 -0.4107 -1.2035 0.0086 0.0410 10 FE 3d1- -0.0004 -0.0309 0.0643 0.0658 0.0903 0.0012 -0.0992 -0.3188 -0.0333 -0.0466 11 FE 3d1- -0.0017 0.0010 0.0277 0.1432 0.1466 0.0013 0.0612 0.0704 0.2559 -0.1881 12 FE 4f3- 0.0019 0.0001 0.0000 0.0004 0.0005 -0.0035 0.0001 0.0001 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0024 -0.0014 0.0038 0.0000 -0.0012 -0.0002 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0012 -0.0036 0.0002 -0.0001 0.0000 -0.0004 0.0002 -0.0002 0.0012 15 H2 1s -0.0002 -0.1722 -0.3298 -0.0192 0.0712 0.0007 -0.0358 -0.0463 0.0076 -0.0675 16 H2 1s -0.0011 -0.0214 -0.1357 -0.1605 -0.0914 -0.0006 -0.0713 -0.0675 0.1306 0.6382 17 O1 2py -0.0008 0.0038 -0.0691 0.2778 -0.3675 -0.3632 0.0457 -0.0607 0.0511 0.0715 18 O1 2py -0.0017 0.0012 -0.0532 0.2185 -0.3182 -0.3073 0.0417 -0.0636 0.0082 0.0853 19 O1 2py -0.0002 0.0008 -0.0104 -0.0979 -0.1845 -0.0882 -0.0393 -0.0444 0.3545 -0.3652 20 O23 1s -0.0067 0.6251 -0.0948 -0.0502 0.0171 -0.0001 -0.0791 -0.0655 0.0667 -0.0872 21 O23 1s 0.0103 -0.7356 0.1699 -0.0153 -0.1763 -0.0018 0.1295 0.0924 -0.3574 0.0745 22 O23 2px 0.0040 0.0237 0.4052 -0.2153 0.2677 -0.6128 0.0062 0.1012 0.0092 -0.1549 23 O23 2px 0.0033 0.0023 0.3353 -0.1965 0.2093 -0.5182 0.0153 0.1083 0.0975 -0.1369 24 O23 2px 0.0001 0.0104 0.0633 -0.0084 0.0735 -0.1477 0.0313 0.0372 0.0648 1.9475 25 O23 2py 0.0053 0.0493 0.5608 0.1934 -0.3015 0.3526 0.1022 0.0539 0.1189 -0.1256 26 O23 2py 0.0019 0.0073 0.4715 0.1054 -0.2987 0.2975 0.1099 0.0608 0.1864 -0.0665 27 O23 2py 0.0000 0.0194 0.0894 -0.2082 -0.2482 0.0836 -0.0244 -0.0239 0.8156 2.6381 28 N1 1s -0.0028 -0.0014 0.0101 0.1489 0.1255 0.0010 0.0217 0.0232 0.0368 -0.0063 29 N1 2px 0.0019 0.0004 -0.0235 -0.3794 -0.3195 -0.0073 -0.0734 -0.0617 0.0420 -0.0908 30 N1 2px 0.0015 0.0041 -0.0305 -0.3991 -0.3209 0.0003 -0.1068 -0.1014 0.1763 -0.4687 31 N1 2py 0.0032 0.0018 -0.0413 -0.6500 -0.5418 -0.0016 -0.1181 -0.1160 -0.0614 0.0841 32 N1 2py 0.0049 -0.0095 -0.0353 -0.8013 -0.6640 -0.0067 -0.2052 -0.1882 0.1864 0.3986 33 N1 2pz 0.0028 0.0006 -0.0310 -0.5477 -0.4427 -0.0034 -0.0963 -0.0983 0.0197 0.1659 34 N1 2pz 0.0033 -0.0011 -0.0377 -0.5787 -0.5129 -0.0043 -0.1568 -0.1433 0.1491 0.5138 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0027 0.0044 -0.0046 -0.0663 0.1200 36 N2 2py 0.0013 -0.0083 0.0089 -0.0557 -0.0546 0.0009 -0.0102 -0.0063 -0.0574 0.6029 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0411 -0.0090 -0.0016 0.0531 0.0728 0.1260 0.2105 0.2178 0.2872 0.7797 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0019 -0.0098 -0.0003 -0.0032 0.0001 0.0276 0.0078 -0.0008 0.0172 0.0270 2 FE 2py -0.0136 -0.0719 -0.0022 -0.0236 0.0004 0.2025 0.0576 -0.0059 0.1267 0.2034 3 FE 2py -0.0150 -0.0258 -0.0008 0.0106 0.0000 0.1549 0.0527 -0.0534 0.0826 -0.1238 4 FE 2py -0.1186 0.5805 0.0165 0.0349 -0.0026 -2.4471 -0.8007 1.1411 0.1109 0.0779 5 FE 2py 0.7359 -2.0952 -0.0576 -1.4530 0.0113 -0.0370 0.0403 -0.8393 -1.5161 -0.6148 6 FE 3d2- 0.0431 0.0430 0.0015 0.0341 -0.0001 0.0368 0.1479 0.0294 -0.0714 0.0559 7 FE 3d2- 0.0492 0.0527 0.0018 0.0657 -0.0005 -0.0648 0.1517 -0.0614 -0.0478 0.1457 8 FE 3d2- -0.3989 -0.9070 -0.0289 -0.9840 0.0064 0.1858 -3.2069 -0.4012 2.0583 -0.5688 9 FE 3d1- -0.0836 -0.0362 -0.0013 -0.0153 0.0001 0.0649 -0.0633 -0.0814 -0.0795 -0.3270 10 FE 3d1- -0.0259 -0.0327 -0.0010 -0.0252 -0.0001 -0.0989 -0.1299 -0.0521 -0.0634 1.0167 11 FE 3d1- 0.1064 0.6503 0.0194 0.9373 -0.0078 -0.0942 2.0782 -0.3370 1.3872 -1.0781 12 FE 4f3- -0.0006 0.0002 0.0021 -0.0004 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0019 -0.0001 0.0004 -0.0007 0.0023 0.0024 -0.0041 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0022 -0.0001 0.0015 0.0000 0.0018 0.0001 -0.0062 0.0017 -0.0040 15 H2 1s 0.0792 0.0154 0.0007 -0.0690 0.0009 0.0253 0.0230 0.3058 0.0378 0.2960 16 H2 1s -0.4099 0.2998 0.0074 -0.1267 0.0038 0.3977 -0.2066 4.0767 1.2593 -0.2499 17 O1 2py 0.0488 -0.0877 -0.0697 -0.0780 0.0674 0.0208 0.1622 -0.0083 0.0378 0.1786 18 O1 2py 0.0744 -0.1439 -0.1490 -0.1597 0.2058 -0.0046 0.4388 -0.0558 0.0326 -0.1884 19 O1 2py -0.1716 1.3536 0.7027 1.7381 -1.3230 0.6030 1.1174 0.4539 0.0466 0.4041 20 O23 1s 0.0571 -0.0755 -0.0023 -0.0552 0.0007 0.0878 0.0398 0.0639 0.1340 0.0322 21 O23 1s -0.0502 0.1670 0.0056 0.1857 -0.0027 -0.9672 -0.1417 -0.5993 -1.9540 0.4316 22 O23 2px 0.0465 0.0935 -0.1137 0.0073 0.1154 -0.0405 -0.1882 0.1992 0.0056 -0.2287 23 O23 2px 0.0617 0.1789 -0.2462 -0.0038 0.3537 -0.0829 -0.5612 0.6742 -0.0210 0.0643 24 O23 2px -1.0050 -0.5804 1.1311 -0.8846 -2.2627 -0.1776 -1.4119 1.4120 1.7886 -0.3497 25 O23 2py 0.1779 -0.0260 0.0669 -0.1461 -0.0653 -0.0271 -0.0014 0.3286 0.0864 -0.0379 26 O23 2py 0.2554 -0.0035 0.1455 -0.3342 -0.2005 -0.1513 -0.0961 1.0571 0.0276 -0.2671 27 O23 2py -2.0884 1.8217 -0.6175 2.0011 1.2954 0.8872 -0.2092 3.3479 3.1949 0.2040 28 N1 1s -0.0216 -0.0312 -0.0009 -0.0463 0.0006 0.1089 0.0139 0.0099 -0.1270 0.2132 29 N1 2px -0.2494 0.0134 0.3516 -0.0534 0.3107 -0.1196 0.1011 0.0744 -0.0976 -0.6961 30 N1 2px -0.6255 0.2915 1.0281 0.1640 1.2898 -1.2380 1.3439 0.3235 -0.0480 0.7470 31 N1 2py -0.0186 0.3995 -0.1911 -0.2215 -0.1779 0.0255 -0.0255 -0.0176 -0.0808 -0.8383 32 N1 2py -0.0749 1.4055 -0.5473 -0.6294 -0.7439 -0.8045 -0.3274 -0.2458 0.9553 1.6647 33 N1 2pz 0.2116 -0.1571 -0.0049 0.3965 -0.0025 0.0490 -0.0972 0.1757 -0.2435 -0.6859 34 N1 2pz 0.5983 -0.4911 -0.0158 1.5016 -0.0112 -0.7294 -1.2797 0.5958 0.1520 1.4076 35 N2 2py 0.2041 0.1697 0.2087 -0.0597 0.1804 0.1153 -0.1006 -0.0735 0.0444 0.1831 36 N2 2py 0.4963 0.3973 0.6025 -0.4375 0.7522 0.6668 -1.3288 -0.4046 0.5205 0.1861 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.9086 1.1516 1.2358 1.2647 1.2756 1.2935 1.3247 1.3331 1.4390 2.4549 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0139 -0.0118 -0.0149 -0.0002 0.0038 -0.0001 0.0042 -0.0107 -0.0872 0.2076 2 FE 2py 0.1054 -0.0900 -0.1144 -0.0014 0.0293 -0.0006 0.0319 -0.0826 -0.6756 1.6784 3 FE 2py -0.0506 0.0934 0.0869 0.0016 -0.0103 0.0000 -0.0187 0.1220 0.6254 -2.1193 4 FE 2py -0.0869 -0.8523 0.0207 -0.0070 0.3664 -0.0022 -0.3152 -0.5026 -0.9064 0.9899 5 FE 2py -0.6325 0.4721 0.2963 0.0059 -0.7211 0.0076 0.1756 0.3080 -0.4201 0.2788 6 FE 3d2- -0.6087 -0.4858 -0.1108 0.0016 -0.1661 0.0015 0.1836 0.1352 -0.0611 -0.0020 7 FE 3d2- 1.4323 1.1655 0.2569 -0.0032 0.4151 -0.0041 -0.4826 -0.2807 0.5692 0.1331 8 FE 3d2- -2.0431 -0.6881 -0.7446 -0.0065 -0.2636 0.0068 0.9143 -0.6953 -0.9558 -0.7972 9 FE 3d1- 0.4531 -0.5210 0.0364 -0.0009 -0.1946 0.0043 0.1663 -0.1749 -0.1168 -0.0422 10 FE 3d1- -0.8360 1.2787 -0.0687 0.0045 0.4107 -0.0103 -0.3620 0.6359 0.8959 0.3543 11 FE 3d1- 0.7602 -0.1921 0.4877 0.0050 -0.2124 0.0042 0.1573 0.2467 -0.0519 -0.4340 12 FE 4f3- 0.0000 -0.0005 0.0003 -0.0187 0.0003 0.0010 0.0002 0.0003 0.0000 -0.0003 13 FE 4f2- -0.0036 0.0075 0.0060 0.0002 -0.0018 0.0005 0.0004 -0.0120 0.0238 0.0034 14 FE 4f1- 0.0023 0.0027 0.0000 0.0001 -0.0067 0.0000 0.0015 0.0086 0.0266 0.0189 15 H2 1s 0.0646 0.7916 -0.1384 0.0033 -1.3001 0.0182 1.0670 -0.1787 -0.9365 -0.5526 16 H2 1s 0.3882 -2.1044 0.1024 -0.0142 2.7126 -0.0373 -2.5071 -0.3557 -0.4011 -0.8635 17 O1 2py -0.1650 -0.0225 0.0098 0.5523 0.0154 -0.1701 0.0146 -0.7815 0.1615 0.0356 18 O1 2py 0.1295 0.0734 0.0657 -0.7353 -0.0216 0.2083 -0.0061 1.2448 -0.1585 -0.1130 19 O1 2py 0.9780 0.0263 0.0429 0.5853 0.2587 0.0758 -0.5286 -0.2480 0.7165 -0.0202 20 O23 1s -0.0032 0.3065 0.0267 0.0013 -0.0436 -0.0005 0.0060 0.2124 0.0938 0.9077 21 O23 1s 0.1452 0.1243 0.0198 0.0008 -0.5762 0.0074 0.2430 0.0715 0.2125 2.2088 22 O23 2px 0.2007 0.0117 0.0394 0.9752 -0.3428 -0.3011 0.2281 0.7551 0.4380 0.2444 23 O23 2px -0.1231 -0.5051 -0.1764 -1.3067 0.2549 0.3752 -0.1707 -1.4345 -1.2428 -0.6191 24 O23 2px -0.7863 -0.9684 -0.1529 1.0163 0.7276 0.1277 -0.2538 -0.0117 -0.4566 -0.4795 25 O23 2py 0.0167 -0.0238 0.0951 -0.5573 -0.5629 0.1845 0.4227 -0.2212 1.0820 0.4943 26 O23 2py 0.0475 -0.7291 -0.1843 0.7425 0.3997 -0.2219 -0.3061 -0.0390 -2.4705 -1.2979 27 O23 2py 0.5924 -1.6250 -0.1621 -0.5998 1.7612 -0.1019 -1.4903 -0.4905 0.6437 -0.8715 28 N1 1s 0.0883 -0.0332 -0.0225 0.0002 0.0217 -0.0005 -0.0073 0.0378 0.0463 0.0049 29 N1 2px -0.1659 0.3841 -1.0470 0.4126 0.0708 1.3297 -0.0594 -0.1487 0.0633 0.0683 30 N1 2px 0.7317 -0.0803 0.8669 -0.4290 0.2482 -1.0648 -0.2863 0.5284 0.2661 0.3070 31 N1 2py -0.4295 0.4610 0.0868 -0.2418 -0.7316 -0.7681 -0.9858 -0.1935 -0.1146 0.1567 32 N1 2py 0.5954 -0.0572 -0.2320 0.2518 0.9991 0.6046 0.7236 0.3526 0.5442 -0.1389 33 N1 2pz -0.3771 0.4485 0.9790 0.0014 0.8249 0.0023 0.9925 -0.0818 -0.1253 0.1216 34 N1 2pz 0.3120 -0.2448 -0.9022 -0.0065 -0.2212 -0.0061 -1.0651 -0.2924 0.3082 0.1332 35 N2 2py -0.0711 -0.1008 0.9342 0.2464 -0.4011 0.7785 -0.4542 0.0387 -0.1134 0.0192 36 N2 2py -0.3363 0.0399 -0.8529 -0.2571 0.2632 -0.6164 0.6200 -0.2853 0.0427 -0.3354 Orbital 31 32 33 34 35 36 Energy 2.7712 5.0904 5.0954 5.1627 5.6428 40.2761 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0550 -0.0013 0.0009 -0.0052 -0.0064 1.7578 2 FE 2py -0.4517 -0.0125 0.0081 -0.0493 -0.0624 1.1215 3 FE 2py 0.4302 0.0224 -0.0118 0.0542 0.0969 -0.5832 4 FE 2py 1.4344 0.0005 0.0105 0.3266 -0.3627 0.1511 5 FE 2py 0.2918 -0.0157 0.0110 0.0201 0.1067 0.0320 6 FE 3d2- 0.0778 -0.0015 0.0014 0.0192 -0.0139 -0.0012 7 FE 3d2- -0.5077 0.0006 -0.0038 -0.1284 0.1169 0.0188 8 FE 3d2- -0.4598 0.0167 -0.0081 0.0087 -0.6700 -0.0523 9 FE 3d1- 0.1522 -0.0011 0.0014 0.0318 -0.0175 -0.0058 10 FE 3d1- -0.9133 -0.0097 0.0003 -0.2088 0.1530 0.0500 11 FE 3d1- -0.6853 0.0031 -0.0052 -0.1222 -0.4116 -0.0409 12 FE 4f3- -0.0009 0.7192 1.2176 -0.0289 0.0053 0.0000 13 FE 4f2- -0.1007 -0.6975 0.4390 1.1475 0.0332 -0.0021 14 FE 4f1- -0.0664 0.9982 -0.5700 0.8236 -0.0100 -0.0029 15 H2 1s -0.0183 0.0133 -0.0060 0.0456 -0.0824 -0.0391 16 H2 1s -0.5713 0.0673 -0.0402 0.1230 -0.0340 -0.0771 17 O1 2py 0.0862 0.0187 0.0055 -0.0013 -0.0151 0.0000 18 O1 2py -0.3061 -0.0372 -0.0116 -0.0272 0.0408 -0.0057 19 O1 2py -0.0714 0.0184 0.0104 -0.0532 0.1795 -0.0286 20 O23 1s 2.9635 -0.0217 0.0235 0.3727 0.1525 -0.0012 21 O23 1s 5.0376 -0.0560 0.0529 0.6625 0.4681 0.1016 22 O23 2px -0.2208 -0.0091 0.0320 -0.0602 0.0318 0.0210 23 O23 2px 0.8086 0.0290 -0.0660 0.2497 -0.1330 -0.0634 24 O23 2px -0.4074 0.0387 0.0176 0.0298 -0.3659 -0.0293 25 O23 2py -0.2108 -0.0216 -0.0062 -0.1048 0.0247 0.0364 26 O23 2py 0.7895 0.0610 0.0055 0.3740 -0.1482 -0.1212 27 O23 2py -0.8500 0.0398 -0.0519 -0.0486 -0.2753 -0.1080 28 N1 1s -0.0252 0.0279 -0.0266 -0.0343 2.1298 -0.0146 29 N1 2px -0.0588 0.0022 0.0065 -0.0121 0.0991 0.0064 30 N1 2px 0.1348 -0.0121 -0.0231 0.0137 0.0662 0.0299 31 N1 2py -0.0962 0.0002 -0.0056 -0.0228 0.1599 0.0143 32 N1 2py -0.1791 0.0077 0.0123 -0.0147 0.0461 -0.0198 33 N1 2pz -0.1030 0.0087 -0.0060 -0.0174 0.1162 0.0117 34 N1 2pz 0.3709 -0.0148 0.0129 0.0710 0.0609 0.0090 35 N2 2py 0.0029 0.0047 0.0020 -0.0015 -0.0058 0.0016 36 N2 2py -0.2065 -0.0097 -0.0123 -0.0169 -0.0344 -0.0358 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6781 -3.1123 -3.1081 -0.8760 -0.7865 -0.7755 -0.7515 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.3333 1.3333 1.3333 1 FE 1s -0.6129 -0.0004 0.0000 -0.0962 0.0000 0.0005 -0.0174 -0.0029 0.0036 0.0023 2 FE 1s -1.0864 0.0012 0.0001 -0.2022 0.0001 0.0010 -0.0382 -0.0043 0.0051 0.0029 3 FE 1s -0.7216 -0.0079 -0.0003 -0.1921 -0.0001 0.0009 -0.0394 -0.0169 0.0214 0.0162 4 FE 1s -0.0275 0.0203 0.0007 0.1368 -0.0105 0.0032 0.5354 0.0905 -0.1119 -0.0846 5 FE 1s 0.0263 0.0168 0.0009 0.2362 0.0227 -0.0091 -1.2109 -0.0512 0.0628 0.0479 6 FE 1s 0.0003 0.0051 0.0001 -0.0992 -0.0022 0.0009 0.0767 0.0059 -0.0073 -0.0058 7 FE 2px 0.0000 -0.0008 -0.1579 0.0001 -0.0189 -0.0054 -0.0003 0.0016 -0.0002 0.0019 8 FE 2px 0.0001 -0.0053 -1.0471 0.0004 -0.1353 -0.0383 -0.0022 0.0113 -0.0019 0.0136 9 FE 2px 0.0000 -0.0029 -0.5526 -0.0001 -0.0578 -0.0503 -0.0009 -0.0074 -0.0028 -0.0038 10 FE 2px 0.0001 0.0006 -0.0015 -0.0017 0.1860 -0.0944 0.0037 -0.0729 -0.0028 -0.0695 11 FE 2px -0.0001 0.0000 0.0011 0.0021 0.1529 0.4090 0.0002 0.0850 0.0185 0.0615 12 FE 2pz 0.0001 0.1578 -0.0008 -0.0047 -0.0003 0.0001 0.0142 -0.0007 0.0008 0.0007 13 FE 2pz 0.0003 1.0462 -0.0054 -0.0336 -0.0024 0.0008 0.1015 -0.0046 0.0059 0.0048 14 FE 2pz -0.0002 0.5560 -0.0027 -0.0655 -0.0021 0.0010 0.0964 0.0035 -0.0045 -0.0034 15 FE 2pz 0.0055 -0.0184 -0.0010 0.3723 0.0146 -0.0059 -0.6515 -0.0760 0.0949 0.0727 16 FE 2pz -0.0058 -0.0091 -0.0003 0.2282 0.0022 -0.0012 -0.0253 -0.0043 0.0056 0.0045 17 FE 3d0 -0.0015 -0.0018 0.0000 -0.0245 0.0027 -0.0022 -0.0650 0.6586 -0.8382 -0.6484 18 FE 3d0 -0.0018 0.0050 0.0001 -0.0227 0.0008 -0.0009 -0.0118 0.2257 -0.2868 -0.2229 19 FE 3d0 -0.0041 0.0128 0.0003 -0.3193 -0.0115 0.0047 0.5081 0.0459 -0.0574 -0.0447 20 FE 3d1+ 0.0000 -0.0001 -0.0012 0.0013 -0.0613 0.1233 -0.0015 -1.0400 -0.6636 -0.1992 21 FE 3d1+ 0.0000 0.0000 -0.0016 0.0011 -0.0171 0.1271 -0.0009 -0.3219 -0.2140 -0.0506 22 FE 3d1+ -0.0001 -0.0003 -0.0026 0.0019 0.0717 0.4337 -0.0012 0.1721 0.0312 0.1338 23 FE 3d2+ 0.0000 0.0000 0.0010 -0.0014 0.0805 -0.0978 0.0009 0.2253 -0.6319 1.0448 24 FE 3d2+ -0.0007 0.0000 0.0004 -0.0022 0.0328 -0.0943 0.0006 0.0565 -0.2019 0.3200 25 FE 3d2+ 0.0002 0.0001 0.0020 -0.0009 0.0632 0.0167 0.0010 -0.0167 0.0016 -0.0182 26 FE 4f0 0.0003 0.0006 0.0000 0.0012 0.0002 0.0012 0.0036 0.0004 -0.0002 -0.0002 27 FE 4f1+ 0.0000 0.0000 -0.0009 -0.0005 -0.0006 0.0004 0.0004 0.0005 0.0001 0.0004 28 FE 4f2+ 0.0000 0.0004 0.0004 0.0007 -0.0029 0.0000 -0.0006 0.0003 0.0001 0.0004 29 FE 4f3+ 0.0000 -0.0003 -0.0004 0.0011 -0.0001 0.0000 0.0032 0.0003 -0.0004 -0.0004 30 O1 2pz -0.0006 -0.0022 -0.0036 0.1706 0.4311 -0.1657 0.2836 -0.0472 -0.0216 -0.1020 31 O1 2pz 0.0003 -0.0020 -0.0036 0.1394 0.3659 -0.1009 0.2309 -0.0510 -0.0192 -0.1003 32 O1 2pz -0.0016 0.0027 -0.0005 -0.1797 -0.0171 -0.2094 0.3582 -0.0438 -0.0417 -0.0712 33 O23 2pz -0.0014 -0.0045 0.0039 0.3496 -0.4448 0.1661 0.5381 0.1163 -0.0663 0.0352 34 O23 2pz 0.0002 -0.0036 0.0035 0.2850 -0.3777 0.1012 0.4384 0.1122 -0.0592 0.0404 35 O23 2pz -0.0032 0.0054 0.0006 -0.3568 -0.0050 0.2181 0.7110 0.1107 -0.0423 0.0058 36 N1 1s -0.0021 0.0026 -0.0015 0.1159 0.0377 0.1073 -0.1003 0.0129 0.0077 0.0163 37 N1 2px -0.0001 -0.0018 0.0009 -0.2824 -0.0822 -0.2614 0.2486 -0.0472 -0.0260 -0.0376 38 N1 2px 0.0006 -0.0011 0.0021 -0.2727 -0.2060 -0.4833 0.2695 -0.1150 -0.0384 -0.1131 39 N1 2py -0.0001 -0.0031 0.0019 -0.4886 -0.1726 -0.4617 0.4297 -0.0673 -0.0225 -0.0797 40 N1 2py 0.0010 -0.0019 0.0025 -0.4707 -0.1357 -0.4352 0.4680 -0.0930 -0.0509 -0.1088 41 N1 2pz -0.0002 -0.0023 0.0016 -0.3968 -0.1401 -0.3794 0.3351 -0.0507 -0.0396 -0.0669 42 N1 2pz 0.0018 -0.0051 0.0020 -0.4292 -0.1526 -0.4640 0.4224 -0.1162 -0.0372 -0.1086 43 N2 1s -0.0011 0.0013 0.0015 0.0571 -0.0340 -0.1093 -0.0503 -0.0185 -0.0007 -0.0108 44 N2 2px 0.0002 0.0018 0.0020 0.2779 -0.1722 -0.5402 -0.2491 -0.1019 -0.0074 -0.0686 45 N2 2px -0.0003 0.0011 0.0032 0.2674 -0.2012 -0.6291 -0.2712 -0.1772 -0.0143 -0.1130 46 N2 2pz -0.0002 -0.0011 -0.0015 -0.1952 0.1275 0.3858 0.1682 0.0786 0.0043 0.0395 47 N2 2pz 0.0008 -0.0027 -0.0021 -0.2112 0.1373 0.4716 0.2114 0.1328 0.0165 0.0928 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1792 -0.1372 -0.1042 -0.0339 -0.0262 -0.0011 -0.0005 0.0701 0.0838 0.1363 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0147 0.0000 -0.0097 0.0000 -0.0050 0.0304 -0.0058 0.1693 -0.0010 0.0008 2 FE 1s -0.0295 -0.0001 -0.0168 -0.0005 0.0038 0.0674 -0.0127 0.3232 -0.0019 0.0016 3 FE 1s -0.0478 -0.0002 -0.0430 0.0018 -0.0699 0.0814 -0.0164 0.6365 -0.0041 0.0026 4 FE 1s 0.4209 0.0024 0.5186 -0.0344 0.9697 0.6176 -0.0969 -4.5264 0.0297 -0.0177 5 FE 1s -6.6664 0.0083 -7.8165 -0.1875 5.5702 -13.2084 2.4565 1.1180 -0.0704 0.1409 6 FE 1s 0.9246 0.0047 -8.2494 -0.1256 3.2368 -4.4966 0.8357 0.2720 -0.0051 0.0108 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0005 -0.0028 0.0000 -0.0139 -0.0222 8 FE 2px 0.0000 -0.0183 0.0000 -0.0066 -0.0001 -0.0036 -0.0203 -0.0001 -0.1015 -0.1628 9 FE 2px -0.0001 -0.0128 0.0000 -0.0323 -0.0013 0.0053 0.0290 -0.0003 -0.0979 -0.1020 10 FE 2px 0.0011 0.1904 -0.0002 0.6229 0.0249 -0.1151 -0.6290 0.0079 2.3611 1.6690 11 FE 2px 0.0027 4.1453 0.0021 2.3801 0.1033 -0.3586 -1.9781 0.0157 0.8807 -2.5063 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0002 0.0101 -0.0019 0.0120 -0.0001 0.0001 13 FE 2pz -0.0358 0.0000 -0.0221 0.0000 -0.0012 0.0742 -0.0138 0.0881 -0.0005 0.0008 14 FE 2pz 0.0225 -0.0001 0.0172 0.0007 -0.0124 -0.0804 0.0148 0.0336 -0.0005 0.0008 15 FE 2pz -0.3339 0.0006 -0.2446 -0.0036 0.0275 1.3933 -0.2593 -1.4405 0.0146 -0.0211 16 FE 2pz 3.2960 -0.0028 5.1226 0.1037 -3.0213 7.8975 -1.4604 -0.3991 0.0200 -0.0363 17 FE 3d0 -0.0392 0.0000 -0.0435 0.0033 -0.0875 0.0721 -0.0138 -0.0224 0.0001 0.0002 18 FE 3d0 0.0003 0.0000 -0.0094 0.0017 -0.0489 -0.0119 0.0018 -0.0282 -0.0001 0.0001 19 FE 3d0 0.5591 -0.0016 0.4737 0.0182 -0.4208 -2.2263 0.4108 0.9367 -0.0069 -0.0047 20 FE 3d1+ 0.0000 -0.0565 -0.0001 0.0585 0.0023 -0.0012 -0.0071 -0.0002 -0.0064 -0.0911 21 FE 3d1+ 0.0001 -0.0066 0.0000 0.0461 0.0019 0.0000 -0.0009 -0.0001 -0.0012 0.0448 22 FE 3d1+ -0.0007 -0.6864 -0.0004 -0.5098 -0.0215 0.0373 0.2074 0.0006 0.0767 0.0808 23 FE 3d2+ 0.0002 0.0099 0.0001 0.0984 0.0038 0.0036 0.0201 -0.0012 -0.0029 0.0670 24 FE 3d2+ 0.0000 -0.0184 0.0000 0.0354 0.0015 0.0020 0.0105 0.0028 -0.0027 0.0128 25 FE 3d2+ -0.0003 0.4678 -0.0001 0.2371 0.0130 -0.0621 -0.3531 0.0062 0.3102 -1.0684 26 FE 4f0 0.0001 -0.0001 0.0008 0.0009 0.0028 -0.0008 -0.0003 -0.0001 -0.0002 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0010 -0.0027 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0009 0.0005 0.0020 -0.0003 0.0005 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0007 0.0023 0.0002 0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0290 -0.0594 -0.0020 0.0418 0.0792 0.0420 -0.0989 0.0727 0.0538 -0.1209 31 O1 2pz -0.0434 -0.0736 -0.0086 0.0427 0.1271 0.1016 -0.1443 0.0674 0.1442 -0.2821 32 O1 2pz 0.4382 -0.5579 0.3806 -0.7148 -0.8224 -0.7592 1.1755 0.8758 -2.4626 1.0871 33 O23 2pz -0.0580 0.0595 -0.0037 -0.0517 0.1520 0.1324 0.0681 0.1446 -0.0547 0.1223 34 O23 2pz -0.0870 0.0740 -0.0169 -0.0587 0.2478 0.2706 0.0786 0.1321 -0.1451 0.2836 35 O23 2pz 0.8793 0.5515 0.7605 0.8083 -1.5527 -2.0718 -0.6762 1.8025 2.4583 -1.1198 36 N1 1s -0.0499 -0.0112 -0.0333 0.0043 0.0289 0.1075 -0.0320 0.0991 -0.0205 -0.0923 37 N1 2px 0.0051 0.1104 0.0081 -0.3599 -0.1090 -0.0242 0.3017 -0.1380 0.3181 -0.0750 38 N1 2px 0.0000 0.0166 0.0054 -1.0643 -0.3817 -0.0799 0.9383 -0.6440 1.5288 -0.0339 39 N1 2py 0.0092 -0.0936 0.0136 0.2546 -0.1502 -0.1120 0.1237 -0.2425 -0.1044 0.0323 40 N1 2py 0.0012 -0.2831 0.0085 0.8314 -0.5392 -0.3651 0.3263 -1.1281 -0.1947 0.5968 41 N1 2pz 0.1204 -0.0145 0.1817 -0.1767 0.3075 -0.3445 -0.1331 -0.0780 -0.0751 0.0953 42 N1 2pz 0.0103 -0.0973 0.1706 -0.4745 0.8860 -0.8763 -0.4903 -0.5740 -0.1896 1.0807 43 N2 1s -0.0249 0.0113 -0.0167 -0.0067 0.0138 0.0569 0.0017 0.0493 0.0202 0.0927 44 N2 2px -0.0055 -0.0255 -0.0084 0.0280 0.0918 0.1179 0.2168 0.1404 0.0671 -0.0074 45 N2 2px -0.0010 -0.2372 -0.0066 0.1459 0.3313 0.3607 0.6215 0.6530 0.5863 0.5146 46 N2 2pz 0.0602 0.0140 0.0904 0.1598 0.1618 -0.1193 0.2205 -0.0369 0.0768 -0.0967 47 N2 2pz 0.0045 0.0963 0.0838 0.4262 0.4640 -0.2635 0.7016 -0.2764 0.2007 -1.0881 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1693 0.2096 0.2655 0.3373 0.3419 0.7416 0.7871 0.9732 1.2080 1.2182 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0467 0.0467 0.0003 0.1515 0.0068 0.0000 0.0107 -0.0009 0.0046 0.1213 2 FE 1s -0.1068 0.0564 0.0004 0.2952 0.0133 -0.0004 -0.0769 -0.0012 0.0117 0.3275 3 FE 1s -0.1036 0.3287 0.0026 0.6016 0.0266 0.0029 0.4904 -0.0056 0.0109 0.2204 4 FE 1s -0.5689 -3.9376 -0.0244 -3.6102 -0.1607 -0.0259 -3.6936 0.0297 -0.0897 -2.2206 5 FE 1s -27.1885 29.5408 -0.0018 -6.1288 -0.2811 0.0762 9.9066 0.0001 -0.1941 -5.0155 6 FE 1s -2.2221 1.3815 -0.0057 -1.0417 -0.0472 -0.0027 -0.2636 0.0012 0.0105 0.3820 7 FE 2px 0.0000 0.0001 -0.0093 0.0015 -0.0332 -0.0261 0.0002 0.0058 -0.0046 0.0002 8 FE 2px -0.0003 0.0005 -0.0686 0.0111 -0.2452 -0.1969 0.0016 0.0443 -0.0349 0.0012 9 FE 2px 0.0002 0.0004 -0.0829 0.0102 -0.2202 0.1112 -0.0009 -0.0062 0.0786 -0.0029 10 FE 2px -0.0041 -0.0067 1.6426 -0.2088 4.5237 -0.8297 0.0062 -0.4846 -0.4589 0.0169 11 FE 2px -0.0127 0.0010 0.8819 -0.0872 1.8401 1.2164 -0.0089 0.0835 0.3803 -0.0126 12 FE 2pz -0.0113 0.0121 -0.0001 -0.0246 -0.0011 -0.0003 -0.0401 0.0002 -0.0003 -0.0060 13 FE 2pz -0.0825 0.0892 -0.0008 -0.1810 -0.0083 -0.0023 -0.3018 0.0014 -0.0019 -0.0458 14 FE 2pz -0.1579 0.0336 -0.0015 -0.2917 -0.0130 0.0007 0.0875 0.0006 -0.0066 -0.1685 15 FE 2pz 4.8140 0.7529 0.0428 6.8730 0.3074 0.0146 1.9455 -0.0276 0.1460 3.7471 16 FE 2pz 7.3805 -6.6736 0.0053 2.0820 0.0944 -0.0031 -0.5356 -0.0033 0.0264 0.5480 17 FE 3d0 0.0228 0.1205 -0.0004 -0.2111 -0.0095 -0.0014 -0.1445 -0.0017 0.0270 0.7039 18 FE 3d0 -0.0154 0.1588 0.0010 -0.0507 -0.0021 0.0031 0.2794 0.0078 -0.0751 -1.9418 19 FE 3d0 -2.4919 -8.2348 -0.0400 -2.1070 -0.0924 -0.0317 -3.9631 0.0081 0.0180 0.3680 20 FE 3d1+ 0.0001 0.0005 -0.1270 -0.0005 0.0095 0.2466 -0.0027 -0.3607 -0.7522 0.0260 21 FE 3d1+ 0.0003 0.0002 -0.0784 -0.0032 0.0945 -0.8004 0.0077 0.7830 1.6766 -0.0588 22 FE 3d1+ -0.0070 -0.0107 3.0831 0.1934 -4.6713 1.6156 -0.0145 -1.2971 -0.5746 0.0150 23 FE 3d2+ 0.0009 0.0000 -0.1516 -0.0015 0.0184 -0.1440 -0.0004 -0.7662 0.3353 -0.0151 24 FE 3d2+ -0.0003 0.0008 -0.1812 0.0048 0.0011 0.4771 -0.0002 1.6266 -0.7215 0.0321 25 FE 3d2+ -0.0158 -0.0136 5.0052 -0.0415 0.3319 0.0673 -0.0040 -2.0056 -0.0760 -0.0042 26 FE 4f0 -0.0036 -0.0041 0.0000 -0.0034 -0.0009 0.0003 -0.0037 0.0001 0.0000 -0.0177 27 FE 4f1+ 0.0008 -0.0002 0.0015 0.0004 -0.0063 0.0012 -0.0003 0.0019 0.0095 -0.0001 28 FE 4f2+ -0.0003 0.0002 0.0023 0.0002 0.0064 -0.0019 0.0003 -0.0005 -0.0048 0.0002 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 0.0007 -0.0003 0.0003 0.0003 0.0005 0.0099 30 O1 2pz -0.0836 -0.0015 -0.0802 0.1536 -0.1522 -0.0601 0.0097 -0.0824 0.1980 -0.1350 31 O1 2pz -0.2007 -0.0285 -0.2146 0.3725 -0.4964 -0.0468 0.1866 0.0375 0.2338 0.3072 32 O1 2pz 1.9554 -4.2191 -2.2039 -0.2559 -0.3260 -0.5631 -2.2296 0.7491 0.0461 0.4907 33 O23 2pz -0.1663 -0.0044 0.0815 0.2860 0.1721 0.0604 0.0188 0.0812 -0.2125 -0.2488 34 O23 2pz -0.3991 -0.0601 0.2164 0.6742 0.5427 0.0511 0.3722 -0.0424 -0.1957 0.6417 35 O23 2pz 3.8688 -8.4507 2.1769 -0.5867 0.2924 0.5093 -4.4750 -0.7407 0.0081 0.9735 36 N1 1s 0.0376 -0.0387 0.0047 -0.0356 0.0774 -0.1277 -0.1542 0.0005 -0.0253 -0.0142 37 N1 2px -0.0150 -0.1310 -0.1296 -0.1379 0.1026 0.0399 0.5695 0.1670 0.1999 0.2666 38 N1 2px 0.0190 -1.3016 -2.2715 0.5356 0.4167 -1.1048 -1.0712 0.4250 0.1299 0.1593 39 N1 2py -0.0258 -0.2293 0.1383 -0.2326 -0.0003 0.7239 0.9798 -0.2740 0.3082 0.4601 40 N1 2py 0.0228 -2.2788 2.3896 0.9457 -0.3623 -0.7470 -1.8655 -0.5818 -0.1532 0.2880 41 N1 2pz 0.2402 0.0115 -0.0930 -0.1679 0.0956 0.5051 0.5562 0.1401 0.2915 -0.7012 42 N1 2pz 2.3495 1.9901 -0.9574 0.4469 0.8671 -1.0342 -0.9026 0.1449 -0.0813 0.5066 43 N2 1s 0.0192 -0.0196 -0.0051 -0.0125 -0.0796 0.1260 -0.0786 0.0001 0.0244 -0.0084 44 N2 2px 0.0150 0.1320 0.0580 0.1299 0.0687 0.6340 -0.5745 -0.1499 0.3408 -0.2829 45 N2 2px -0.0158 1.3070 0.9364 -0.5393 -0.1796 -1.1746 1.0883 -0.2949 -0.0900 -0.1643 46 N2 2pz 0.1195 0.0057 0.0927 -0.0773 -0.1066 -0.4983 0.2840 -0.1405 -0.3225 -0.3317 47 N2 2pz 1.1673 0.9936 0.9798 0.2726 -0.8355 1.0236 -0.4639 -0.1415 0.0983 0.2451 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 1.2816 1.2938 1.2988 1.4502 1.4834 2.3129 2.3652 3.1378 5.0856 5.1008 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0021 -0.0704 -0.0040 -0.0152 0.0005 0.1204 0.0004 1.0198 -0.0005 0.0366 2 FE 1s -0.0048 -0.1625 -0.0091 0.0180 -0.0005 0.4686 0.0016 4.5252 -0.0023 0.1804 3 FE 1s -0.0079 -0.2647 -0.0151 -0.3361 0.0097 -0.3359 -0.0012 -5.0584 0.0022 -0.2429 4 FE 1s 0.0365 1.1900 0.0666 1.8101 -0.0502 -0.7019 -0.0014 6.4374 -0.0012 0.4547 5 FE 1s 0.0994 3.2811 0.1749 -8.1035 0.1968 -10.1887 -0.0253 -3.7807 0.0008 0.5039 6 FE 1s 0.0229 0.8318 0.0492 -0.2810 0.0058 -0.9565 -0.0023 0.2498 -0.0011 0.0702 7 FE 2px -0.0026 0.0003 -0.0041 -0.0001 -0.0060 -0.0005 0.2338 0.0000 0.0020 0.0015 8 FE 2px -0.0204 0.0022 -0.0313 -0.0009 -0.0476 -0.0044 1.8828 -0.0001 0.0184 0.0146 9 FE 2px 0.0299 -0.0037 0.0589 0.0046 0.1883 0.0054 -2.3476 0.0003 -0.0312 -0.0307 10 FE 2px -0.0383 0.0086 -0.2175 -0.0706 -2.7823 -0.0062 2.8312 -0.0006 0.0760 0.1833 11 FE 2px -0.5686 0.0429 -0.4413 0.0058 0.2148 -0.0019 0.8316 -0.0002 0.0106 -0.0088 12 FE 2pz 0.0000 -0.0010 -0.0001 -0.0384 0.0010 0.2278 0.0005 -0.0329 -0.0001 -0.0027 13 FE 2pz 0.0001 -0.0078 -0.0011 -0.2984 0.0079 1.8301 0.0042 -0.2737 -0.0006 -0.0248 14 FE 2pz 0.0041 0.1486 0.0088 0.2511 -0.0070 -2.2831 -0.0053 0.5319 0.0008 0.0570 15 FE 2pz -0.0594 -1.9796 -0.1100 -1.0479 0.0322 3.7941 0.0093 -4.2291 -0.0067 -0.4894 16 FE 2pz -0.0483 -1.6975 -0.0969 1.5213 -0.0353 3.0714 0.0075 0.2273 0.0019 -0.1899 17 FE 3d0 -0.0119 -0.4068 -0.0221 0.3368 -0.0077 0.0357 0.0000 -0.1438 0.0005 -0.0266 18 FE 3d0 0.0334 1.1237 0.0611 -0.8979 0.0201 -0.2927 -0.0007 0.6952 -0.0013 0.1036 19 FE 3d0 -0.0437 -1.5810 -0.0915 1.4718 -0.0355 -0.8022 -0.0020 1.9676 0.0002 0.1459 20 FE 3d1+ -0.1523 0.0027 -0.0140 -0.0018 -0.0756 0.0000 0.0234 -0.0002 0.0089 0.0061 21 FE 3d1+ 0.4486 -0.0146 0.1395 0.0142 0.5764 0.0002 -0.1079 0.0004 -0.0170 -0.0299 22 FE 3d1+ -1.7006 0.0270 0.3428 0.0349 1.4628 0.0025 -1.1125 0.0004 -0.0513 -0.0859 23 FE 3d2+ -0.1433 0.0023 0.0662 0.0018 0.1307 0.0001 0.0099 0.0004 0.0005 -0.0039 24 FE 3d2+ 0.3045 0.0021 -0.2588 -0.0122 -0.6034 -0.0001 -0.0253 -0.0007 -0.0023 0.0189 25 FE 3d2+ -1.9658 0.0418 0.2005 -0.0178 -0.5547 -0.0012 0.6545 0.0004 -0.0003 0.0432 26 FE 4f0 -0.0002 0.0088 0.0000 -0.0296 0.0011 -0.0252 0.0003 0.0480 0.0276 -0.7791 27 FE 4f1+ 0.0021 0.0005 -0.0028 0.0006 0.0030 0.0006 -0.0133 0.0008 1.3508 0.2276 28 FE 4f2+ 0.0008 -0.0006 -0.0010 -0.0005 -0.0296 0.0010 0.0087 0.0003 0.4160 -0.7632 29 FE 4f3+ 0.0008 -0.0063 0.0001 -0.0232 0.0008 -0.0040 0.0003 -0.0312 0.0365 0.8681 30 O1 2pz -0.0728 0.1913 -0.1263 0.5257 -0.8270 0.1073 -0.0312 0.0262 -0.0068 0.0221 31 O1 2pz 0.1641 -0.4738 0.2998 -0.9168 1.7300 -0.1305 -0.1935 -0.3962 0.0009 -0.1013 32 O1 2pz 0.6590 -0.0478 -0.5511 1.4059 -0.4844 0.4494 -0.7603 0.7893 -0.0060 0.0139 33 O23 2pz 0.0869 0.3529 0.1602 1.1131 0.7849 0.2140 0.0318 0.0526 0.0090 -0.0128 34 O23 2pz -0.2010 -0.8844 -0.3821 -1.9612 -1.6550 -0.2618 0.1926 -0.7932 -0.0062 0.0051 35 O23 2pz -0.6673 -0.1363 0.5474 2.8402 0.3782 0.8935 0.7637 1.5792 0.0071 0.0070 36 N1 1s 0.0137 0.0302 0.0174 0.0012 -0.0102 0.0112 -0.0001 -0.0107 -0.0075 -0.0926 37 N1 2px -1.0743 0.4121 -1.3375 -0.0134 0.3508 0.1221 -0.0032 -0.0083 -0.0010 -0.0153 38 N1 2px 1.6497 -0.5698 1.3182 0.1598 0.1138 0.1319 -0.1328 0.2533 0.0057 -0.0001 39 N1 2py 1.0536 0.4887 0.1375 -0.0426 -0.0671 0.2112 0.1180 -0.0143 -0.0053 -0.0167 40 N1 2py -1.3787 -0.7376 -0.0123 0.2635 -0.3097 0.2280 0.0669 0.4383 0.0053 0.0330 41 N1 2pz -0.6582 -1.2212 0.5690 0.2424 -0.0269 0.1522 0.0753 0.0094 0.0007 -0.0104 42 N1 2pz 0.9446 1.8972 -0.4148 0.1983 -0.3835 0.1142 0.1701 0.3299 0.0062 0.0263 43 N2 1s -0.0124 0.0172 -0.0147 0.0010 0.0102 0.0055 0.0001 -0.0052 0.0175 -0.0198 44 N2 2px 0.3513 -0.2752 -0.6050 0.0274 0.1165 -0.1224 0.0997 0.0083 -0.0057 0.0026 45 N2 2px -0.3320 0.4133 0.7265 -0.1643 -0.2013 -0.1316 -0.0095 -0.2527 0.0120 0.0158 46 N2 2pz 0.6099 -0.5810 -0.6766 0.1241 0.0197 0.0763 -0.0748 0.0046 0.0004 -0.0008 47 N2 2pz -0.8676 0.9397 0.5834 0.1113 0.3721 0.0577 -0.1694 0.1651 -0.0088 -0.0291 Orbital 41 42 43 44 45 46 47 Energy 5.1019 5.1076 5.5247 5.6062 40.2916 40.3109 56.3925 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0234 -0.0114 0.0285 -0.0006 0.0032 -0.0001 2.4046 2 FE 1s -0.1159 -0.0526 0.1575 -0.0034 -0.0387 0.0003 2.3551 3 FE 1s 0.1577 0.0560 -0.2708 0.0053 0.0844 -0.0007 -1.4120 4 FE 1s -0.2960 -0.0848 0.9805 -0.0165 -0.3074 0.0025 1.2404 5 FE 1s -0.2967 -0.7210 -2.7659 0.0305 -1.6023 0.0132 -1.0804 6 FE 1s -0.0432 -0.0752 -0.0972 0.0004 -0.1727 0.0014 0.0269 7 FE 2px 0.0024 0.0000 0.0000 -0.0014 0.0144 1.7592 0.0000 8 FE 2px 0.0221 0.0010 -0.0005 -0.0145 0.0093 1.1287 0.0000 9 FE 2px -0.0451 -0.0030 0.0007 0.0065 -0.0050 -0.6052 0.0000 10 FE 2px 0.2665 0.0225 0.0031 0.4776 0.0043 0.5188 0.0000 11 FE 2px -0.0206 -0.0051 0.0063 0.4400 0.0012 0.1409 0.0000 12 FE 2pz 0.0016 0.0029 -0.0160 0.0002 1.7585 -0.0144 -0.0145 13 FE 2pz 0.0139 0.0269 -0.1527 0.0023 1.1257 -0.0092 -0.0262 14 FE 2pz -0.0324 -0.0490 0.2836 -0.0044 -0.6047 0.0050 0.0606 15 FE 2pz 0.3087 0.1545 -1.4768 0.0237 0.8069 -0.0066 -0.6982 16 FE 2pz 0.1165 0.2190 0.6326 -0.0061 0.5105 -0.0042 0.1351 17 FE 3d0 0.0150 0.0291 -0.0387 0.0009 0.0060 0.0000 -0.0175 18 FE 3d0 -0.0599 -0.0959 0.1823 -0.0036 -0.0548 0.0004 0.1008 19 FE 3d0 -0.0870 -0.0684 0.8280 -0.0126 -0.2049 0.0017 0.4025 20 FE 3d1+ 0.0092 0.0010 -0.0002 -0.0029 0.0000 0.0033 0.0000 21 FE 3d1+ -0.0439 -0.0053 0.0013 0.0571 -0.0001 -0.0175 0.0000 22 FE 3d1+ -0.1278 -0.0040 -0.0115 -0.9858 -0.0017 -0.2073 0.0000 23 FE 3d2+ -0.0062 -0.0008 0.0001 -0.0019 0.0000 0.0002 0.0000 24 FE 3d2+ 0.0291 0.0033 -0.0006 -0.0192 0.0000 -0.0010 0.0000 25 FE 3d2+ 0.0516 0.0079 0.0024 0.2126 0.0010 0.1178 0.0000 26 FE 4f0 0.4205 1.0975 -0.1056 0.0135 0.0037 0.0000 -0.0038 27 FE 4f1+ 0.3505 -0.0078 -0.0074 0.0350 0.0000 0.0020 0.0000 28 FE 4f2+ -1.1085 -0.1259 0.0107 -0.0477 0.0000 -0.0017 0.0000 29 FE 4f3+ -0.6839 0.8818 0.0269 -0.0010 -0.0006 0.0001 0.0028 30 O1 2pz 0.0222 0.0329 -0.0017 0.0129 0.0056 -0.0011 0.0049 31 O1 2pz -0.0720 -0.0766 -0.0637 -0.0710 0.0068 -0.0395 -0.0710 32 O1 2pz 0.0055 0.0612 0.4654 -0.0753 0.0403 -0.1321 0.1757 33 O23 2pz -0.0376 0.0564 -0.0030 -0.0124 0.0113 0.0010 0.0098 34 O23 2pz 0.1565 -0.1216 -0.1278 0.0731 0.0146 0.0393 -0.1419 35 O23 2pz -0.0295 0.1185 0.9340 0.0571 0.0839 0.1310 0.3514 36 N1 1s 0.0247 0.0643 1.7115 1.2005 -0.0268 -0.0013 0.0080 37 N1 2px -0.0063 0.0078 0.0826 0.0325 0.0088 0.0011 0.0000 38 N1 2px 0.0012 -0.0152 -0.0215 0.1852 0.0244 -0.0222 0.0615 39 N1 2py 0.0053 0.0148 0.1435 0.1116 0.0152 0.0090 -0.0001 40 N1 2py 0.0289 -0.0170 -0.0426 -0.1006 0.0427 0.0205 0.1065 41 N1 2pz -0.0005 0.0172 0.1141 0.0838 0.0103 0.0057 0.0020 42 N1 2pz 0.0395 0.0249 -0.0497 0.0821 0.0192 0.0379 0.0575 43 N2 1s 0.0697 0.0484 0.8303 -1.2333 -0.0134 0.0016 0.0040 44 N2 2px -0.0147 -0.0104 -0.0803 0.1160 -0.0087 0.0086 0.0000 45 N2 2px 0.0318 0.0166 0.0233 0.0049 -0.0245 0.0073 -0.0615 46 N2 2pz 0.0074 0.0099 0.0553 -0.0859 0.0051 -0.0058 0.0010 47 N2 2pz -0.0460 0.0076 -0.0256 -0.0810 0.0091 -0.0381 0.0288 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1095 -0.7874 -0.7740 0.0000 0.0000 -0.1377 -0.0342 -0.0010 0.0113 0.0833 Occ. No. 2.0000 2.0000 2.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.1580 0.0193 -0.0040 -0.0008 -0.0022 -0.0026 -0.0010 -0.0028 0.0000 0.0140 2 FE 2py 1.0477 0.1382 -0.0285 -0.0062 -0.0165 -0.0185 -0.0073 -0.0208 -0.0002 0.1027 3 FE 2py 0.5521 0.0611 -0.0461 0.0078 0.0064 -0.0128 -0.0322 0.0297 -0.0008 0.0981 4 FE 2py 0.0006 -0.1817 -0.1035 0.0442 0.0761 0.1934 0.6235 -0.6433 0.0167 -2.3717 5 FE 2py -0.0013 -0.1828 0.3983 -0.0616 -0.0799 4.1376 2.3680 -2.0412 0.0298 -0.8637 6 FE 3d2- 0.0010 0.0705 0.0977 -0.3971 1.2050 -0.0079 -0.0855 -0.0163 -0.0002 -0.0026 7 FE 3d2- 0.0004 0.0270 0.0980 -0.1201 0.3107 0.0192 -0.0300 -0.0088 -0.0002 -0.0028 8 FE 3d2- 0.0022 0.0655 -0.0125 0.0045 -0.0306 -0.4691 -0.2272 0.3616 -0.0021 0.3108 9 FE 3d1- 0.0010 0.0516 0.1229 1.2068 0.4136 -0.0472 0.0499 -0.0064 0.0003 0.0074 10 FE 3d1- 0.0015 0.0091 0.1313 0.3222 0.0942 -0.0024 0.0421 -0.0007 0.0003 0.0016 11 FE 3d1- 0.0029 -0.1034 0.4249 -0.1301 -0.1500 -0.6870 -0.5175 0.2157 -0.0062 -0.0793 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0009 -0.0005 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0004 0.0001 0.0008 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0007 0.0006 0.0004 -0.0001 -0.0003 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0065 0.7314 0.3429 -0.0640 -0.1665 0.1012 -0.0782 0.1562 -0.0024 0.0915 16 O23 2pz -0.0063 0.6257 0.2228 -0.0619 -0.1631 0.1268 -0.0831 0.2167 -0.0032 0.2456 17 O23 2pz -0.0014 -0.0472 0.3639 -0.0838 -0.0948 0.9567 1.2827 -1.7975 0.0313 -4.2535 18 N1 1s 0.0026 -0.0747 0.1831 -0.0215 -0.0280 -0.0203 0.0102 -0.0214 0.0001 0.0360 19 N1 2px -0.0019 0.1960 -0.4548 0.0557 0.0846 -0.0921 0.2497 0.0949 -0.4468 0.1043 20 N1 2px -0.0027 0.1571 -0.4298 0.0777 0.1061 -0.2801 0.8102 0.2327 -1.4978 0.1935 21 N1 2py -0.0032 0.3213 -0.7829 0.1076 0.1409 0.0059 -0.0756 0.4149 0.2528 -0.1966 22 N1 2py -0.0050 0.4157 -0.9650 0.1798 0.2407 -0.3028 -0.1373 1.2184 0.8521 -1.2983 23 N1 2pz -0.0027 0.2761 -0.6467 0.0923 0.1109 -0.0222 -0.2902 -0.3330 0.0034 0.1307 24 N1 2pz -0.0037 0.3061 -0.7893 0.1541 0.1999 -0.1619 -0.7738 -1.0991 0.0138 0.3327 25 N2 2py 0.0001 -0.0089 0.0021 0.0056 -0.0028 0.0819 -0.2507 0.1153 -0.2598 -0.1899 26 N2 2py -0.0004 0.0724 -0.1110 0.0227 0.0285 0.0882 -0.7600 0.3745 -0.8704 -0.8219 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.1352 0.2645 0.3406 0.7404 0.9713 1.2051 1.2529 1.2815 1.2986 1.4823 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0223 0.0093 0.0333 -0.0261 -0.0058 -0.0047 0.0001 -0.0025 0.0042 0.0060 2 FE 2py 0.1632 0.0682 0.2457 -0.1968 -0.0441 -0.0358 0.0004 -0.0193 0.0323 0.0475 3 FE 2py 0.1016 0.0823 0.2189 0.1117 0.0059 0.0794 -0.0006 0.0277 -0.0604 -0.1882 4 FE 2py -1.6736 -1.6384 -4.5197 -0.8338 0.4875 -0.4575 0.0008 -0.0311 0.2225 2.7828 5 FE 2py 2.5079 -0.8860 -1.8477 1.2154 -0.0871 0.3770 0.0099 -0.5540 0.4630 -0.2163 6 FE 3d2- 0.0587 -0.1372 0.0163 0.1373 -0.7339 -0.3258 -0.0016 0.1417 0.0593 0.1282 7 FE 3d2- 0.0088 -0.1742 -0.0004 -0.4781 1.6332 0.7300 0.0028 -0.3168 -0.2487 -0.6047 8 FE 3d2- -1.0633 5.0017 0.3371 -0.0709 -2.0180 0.0794 -0.0220 1.9713 0.1282 -0.5525 9 FE 3d1- 0.0819 0.1152 -0.0079 0.2369 0.3493 -0.7240 0.0015 -0.1423 0.0185 0.0739 10 FE 3d1- -0.0493 0.0716 -0.0919 -0.8090 -0.7954 1.6821 -0.0053 0.4345 -0.1550 -0.5761 11 FE 3d1- -0.0673 -3.0777 4.6717 1.6278 1.3079 -0.5834 0.0185 -1.7062 -0.2834 -1.4649 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0012 -0.0009 -0.0008 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0003 0.0049 -0.0002 -0.0011 -0.0016 -0.0297 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0023 0.0090 0.0000 0.0022 0.0020 -0.0029 15 O23 2pz -0.2080 -0.1400 -0.2754 0.1070 -0.1437 -0.3567 -0.0028 0.1292 -0.2454 -1.4075 16 O23 2pz -0.4895 -0.3725 -0.8864 0.0871 0.0682 -0.3898 0.0060 -0.2861 0.5823 2.9535 17 O23 2pz 1.9166 -3.7976 -0.5496 0.9465 1.2976 -0.0505 0.0082 -1.1778 -0.9123 -0.7785 18 N1 1s 0.1603 -0.0087 -0.1369 -0.2188 0.0001 -0.0440 -0.0005 0.0213 -0.0278 0.0178 19 N1 2px -0.0369 -0.1407 -0.0107 0.7145 0.2689 0.3060 -1.4144 1.0185 -0.1355 0.0681 20 N1 2px -0.6121 -2.3910 0.4075 -0.7318 0.5913 -0.1713 1.0143 -1.3459 0.0113 0.3026 21 N1 2py 0.0340 -0.0335 -0.1210 0.8588 0.1427 0.5375 0.8159 0.1697 1.2259 -0.2746 22 N1 2py -0.6671 -0.4888 0.0803 -1.9465 0.2549 -0.0628 -0.5864 0.0383 -1.3836 0.2353 23 N1 2pz -0.1710 0.1604 -0.1793 0.8635 -0.2453 0.5409 0.0068 -1.1262 -1.0702 0.0378 24 N1 2pz -1.8914 1.6848 -1.4598 -1.7844 -0.2477 -0.1501 -0.0134 1.5790 0.8577 0.6516 25 N2 2py 0.0480 0.1055 -0.0514 -0.1888 -0.1611 0.0050 -0.7956 -0.8251 0.7454 -0.1969 26 N2 2py 0.1939 1.8275 -0.3131 -0.3400 -0.3851 0.1161 0.5582 1.2045 -0.7121 -0.1440 Orbital 21 22 23 24 25 26 Energy 2.3600 5.0858 5.0916 5.1057 5.6053 40.3051 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.2338 0.0020 -0.0011 0.0028 -0.0014 1.7593 2 FE 2py -1.8823 0.0179 -0.0106 0.0261 -0.0145 1.1287 3 FE 2py 2.3479 -0.0269 0.0187 -0.0535 0.0065 -0.6052 4 FE 2py -2.8338 0.0761 -0.0433 0.3222 0.4773 0.5188 5 FE 2py -0.8324 0.0016 -0.0165 -0.0216 0.4401 0.1409 6 FE 3d2- 0.0094 0.0000 0.0007 0.0070 0.0019 -0.0002 7 FE 3d2- -0.0254 0.0001 -0.0037 -0.0353 0.0192 0.0010 8 FE 3d2- 0.6552 0.0024 0.0127 -0.0660 -0.2126 -0.1178 9 FE 3d1- -0.0241 0.0070 -0.0047 0.0105 -0.0029 0.0033 10 FE 3d1- 0.1081 -0.0155 0.0098 -0.0528 0.0572 -0.0175 11 FE 3d1- 1.1136 -0.0511 0.0196 -0.1551 -0.9858 -0.2073 12 FE 4f3- -0.0009 0.8007 1.1646 -0.0520 0.0046 0.0000 13 FE 4f2- 0.0086 -0.2828 0.2551 1.3621 0.0457 0.0016 14 FE 4f1- 0.0136 1.1309 -0.7607 0.3768 0.0339 0.0020 15 O23 2pz -0.0543 0.0079 -0.0087 -0.0582 -0.0220 0.0019 16 O23 2pz -0.3350 0.0069 0.0069 0.2124 0.1240 0.0683 17 O23 2pz -1.3201 -0.0020 -0.0254 -0.0294 0.1199 0.2282 18 N1 1s 0.0003 -0.0266 0.0068 -0.0690 2.1176 -0.0025 19 N1 2px -0.1178 -0.0004 0.0093 -0.0048 0.1135 0.0091 20 N1 2px -0.0663 -0.0058 -0.0272 0.0417 -0.1011 0.0209 21 N1 2py -0.1324 -0.0093 0.0000 -0.0182 0.1645 0.0117 22 N1 2py 0.0566 0.0222 0.0027 0.0443 0.0684 0.0022 23 N1 2pz -0.1302 -0.0011 -0.0014 -0.0105 0.1476 0.0100 24 N1 2pz -0.2940 0.0214 0.0013 0.0924 0.1410 0.0659 25 N2 2py 0.0358 0.0032 0.0027 -0.0056 -0.0160 -0.0021 26 N2 2py 0.0858 -0.0070 -0.0083 -0.0115 0.1216 -0.0170 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4871 0.4760 0.9529 1.8256 3.6547 0.1254 0.0626 2px 4.2661 0.0000 0.0000 1.5251 3.6384 1.1590 2.4136 2pz 4.7673 0.0000 0.0000 1.6731 3.3364 2.4577 1.2283 3d0 1.9679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2722 0.0000 0.0000 1.9192 3.2516 3.5972 -0.0344 3d2- 2.1331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7378 0.4760 0.9529 6.9430 13.8810 7.3393 3.6701 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00891171 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00777787 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.53402800 0.00000000 0.00000000 -214.26421813 0.00000000 -452.78824819 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.48789900 0.00000000 0.00000000 -30.22644655 0.00000000 4.00955018 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.99220517 0.00000000 0.00000000 119.39691996 0.00000000 -238.38912513 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.37945081 0.00000000 0.00000000 -16.98727214 0.00000000 34.36672295 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 1.00000000 0.00000000 1.00000000 symmetry species 3 0.77260028 -0.35180467 0.45573140 0.22786522 0.35252484 0.77166832 symmetry species 4 1.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0010 0.0078 0.0133 0.0074 0.0128 0.0010 0.0006 2px 0.0017 0.0000 0.0000 0.0133 0.0259 0.0135 0.0286 2pz -0.0032 0.0000 0.0000 0.0210 0.0443 0.0235 0.0126 3d0 1.5423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.6900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.6015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0011 0.0000 0.0000 0.0102 0.0230 0.0356 0.0005 3d2- 1.9530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.9198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 8.7051 0.0078 0.0133 0.0519 0.1061 0.0735 0.0423 Total electronic charge= 9.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4859 0.4760 0.9529 1.8256 3.6547 0.1254 0.0626 2px 4.2663 0.0000 0.0000 1.5251 3.6384 1.1574 2.4134 2pz 4.7611 0.0000 0.0000 1.6746 3.3406 2.4582 1.2276 3d0 2.9685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2722 0.0000 0.0000 1.9192 3.2516 3.5972 -0.0344 3d2- 2.1331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7340 0.4760 0.9529 6.9445 13.8852 7.3382 3.6691 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00247142 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00133758 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.27633742 0.00000000 0.00000000 -214.22052843 0.00000000 -453.24736426 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.23020843 0.00000000 0.00000000 -30.18275685 0.00000000 3.55043411 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.45760892 0.00000000 0.00000000 119.54132241 0.00000000 -238.99893133 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.91404706 0.00000000 0.00000000 -16.84286969 0.00000000 33.75691675 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 1.00000000 0.00000000 1.00000000 symmetry species 3 0.72726034 0.35255598 0.54426973 0.27213419 -0.35177332 0.72846993 symmetry species 4 1.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0010 0.0078 0.0133 0.0074 0.0128 0.0010 0.0005 2px 0.0017 0.0000 0.0000 0.0133 0.0259 0.0128 0.0288 2pz -0.0032 0.0000 0.0000 0.0224 0.0432 0.0237 0.0114 3d0 1.5322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.6062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.6964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0011 0.0000 0.0000 0.0102 0.0230 0.0358 0.0005 3d2- 1.9530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.9198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 8.7062 0.0078 0.0133 0.0532 0.1049 0.0733 0.0412 Total electronic charge= 9.000000 Mulliken population Analysis for root number: 3 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4871 0.4760 0.9529 1.8256 3.6547 0.1255 0.0628 2px 4.2670 0.0000 0.0000 1.5251 3.6384 1.1608 2.4283 2pz 4.7673 0.0000 0.0000 1.6933 3.3469 2.4594 1.2316 3d0 1.9679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2722 0.0000 0.0000 1.9192 3.2516 3.6025 -0.0344 3d2- 2.1331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.6799 0.4760 0.9529 6.9632 13.8915 7.3482 3.6883 Total electronic charge= 63.000000 Expectation values of various properties for root number: 3 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.02048833 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01935450 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.14860428 0.00000000 0.00000000 -214.46211751 0.00000000 -453.35570912 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.10247528 0.00000000 0.00000000 -30.42434593 0.00000000 3.44208925 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.76030903 0.00000000 0.00000000 119.79003918 0.00000000 -238.55034822 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.61134694 0.00000000 0.00000000 -16.59415292 0.00000000 34.20549986 Spin density matrix for root number: 3 -------------------------------------- symmetry species 1 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 1.00000000 0.00000000 1.00000000 symmetry species 3 0.50013938 -0.00075131 0.99999887 -0.49999942 -0.00075152 0.49986175 symmetry species 4 1.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 3 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0012 0.0078 0.0133 0.0074 0.0128 0.0010 0.0004 2px 0.0014 0.0000 0.0000 0.0133 0.0259 0.0086 0.0217 2pz -0.0043 0.0000 0.0000 0.0177 0.0335 0.0238 0.0053 3d0 1.7174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.2377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.9148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0011 0.0000 0.0000 0.0102 0.0230 0.0341 0.0005 3d2- 1.9530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.9198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 8.7397 0.0078 0.0133 0.0486 0.0952 0.0675 0.0279 Total electronic charge= 9.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.17 0.00 - Input processing : 0.15 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.01 0.00 2) Wave function optimization : 775.28 0.93 - transformation section : 760.95 0.91 . AO=>MO integral transformation : 249.03 0.30 . Fock-matrix generation : 190.55 0.23 - CI optimization : 1.27 0.00 . construct Hdiag : 0.02 0.00 . construct Hsel : 0.05 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.00 0.00 . density matrix generation : 0.75 0.00 - orbital optimization : 13.00 0.02 3) Output section : 61.35 0.07 - Create/update the file RELAX : 55.57 0.07 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 5.78 0.01 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 836.80 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 180.57 12.00 2166.84 15.00 2708.55 15 JOBIPH 718.50 85.00 564.38 306.00 3209.99 20 JOBOLD 78.29 27.00 78.23 0.00 0.00 27 TEMP02 247.79 120.00 1292.81 53.00 570.99 32 RELAX 132.09 1.00 0.43 21.00 138.59 33 COMFILE 2842.51 14.00 2836.73 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 16951.00 4339216.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 17214.00 4346246.32 395.00 6628.13 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Mon Feb 3 17:45:50 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 92+.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/92+/molcas/92+.OneInt Making symbolic link JOBIPH /work1/yannick/Fer/C2V/92+/molcas/92+.JobIph Making symbolic link JOBMIX /work1/yannick/Fer/C2V/92+/molcas/92+.JobMix Making symbolic link PT2ORB /work1/yannick/Fer/C2V/92+/molcas/92+.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fer/C2V/92+/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fer/C2V/92+/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fer/C2V/92+/molcas/92+.ComFile Making symbolic link ORDINT /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/92+/molcas/92+.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fer/C2V/92+/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fer/C2V/92+/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/92+/molcas/92+.molcas_info Existing file returncode --- Start Module: caspt2 at Mon Feb 3 17:45:50 CET 2003 Input File: yannick.temp_interpret.25392 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 17:45:50 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 17:37:42 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 4.5 State symmetry 1 Number of configuration state fnc. 3 Number of root(s) available 3 This is a MULTISTATE CASSCF reference Number of CI roots used 3 These are: 1 2 3 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 475000 Total, for PRPCTL : 1301179 ---------------------------------------------------------------------------- ---- Available workspace now: 33552686 Approximate needs (provisional guess only): Needed for POLY3: 337890 MKRHS: 452850 SIGMA: 799688 PRPCTL: 1301179 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6776 -3.1179 -3.1047 -1.5542 -1.5375 -0.9712 -0.9139 -0.8241 -0.7978 -0.7502 1 FE 1s 0.6127 -0.0012 0.0002 -0.0391 0.0058 -0.0812 -0.0039 -0.0535 -0.0014 0.0005 2 FE 1s 1.0857 -0.0031 0.0004 -0.0813 0.0120 -0.1743 -0.0084 -0.0967 -0.0024 0.0010 3 FE 1s 0.7221 0.0012 -0.0003 -0.0661 0.0097 -0.1424 -0.0071 -0.1660 -0.0046 0.0018 4 FE 1s 0.0236 0.0008 -0.0002 0.1707 -0.0260 0.2420 0.0116 0.0374 0.0008 -0.0026 5 FE 1s -0.0082 -0.0022 0.0004 -0.0132 0.0022 -0.0565 -0.0028 0.0263 0.0009 0.0006 6 FE 1s 0.0007 0.0000 0.0000 -0.0040 0.0006 0.0116 0.0008 0.0471 0.0014 -0.0004 7 FE 2px 0.0000 0.0394 0.1528 -0.0014 -0.0090 -0.0006 0.0126 0.0003 -0.0118 0.0048 8 FE 2px 0.0002 0.2612 1.0136 -0.0097 -0.0629 -0.0042 0.0902 0.0019 -0.0844 0.0346 9 FE 2px 0.0002 0.1377 0.5341 -0.0031 -0.0198 -0.0014 0.0303 0.0021 -0.0658 0.0505 10 FE 2px 0.0000 0.0010 0.0050 0.0074 0.0461 0.0040 -0.0705 -0.0036 0.1090 -0.0614 11 FE 2px 0.0000 0.0000 0.0003 -0.0003 -0.0025 0.0002 -0.0015 -0.0080 0.2191 -0.2142 12 FE 2pz -0.0001 -0.1522 0.0392 0.0099 -0.0015 0.0153 0.0006 -0.0167 -0.0005 0.0001 13 FE 2pz -0.0007 -1.0090 0.2600 0.0690 -0.0102 0.1091 0.0043 -0.1190 -0.0038 0.0006 14 FE 2pz 0.0005 -0.5370 0.1382 0.0274 -0.0040 0.0316 0.0007 -0.1050 -0.0030 0.0009 15 FE 2pz -0.0007 -0.0042 0.0015 -0.0647 0.0093 -0.0448 0.0006 0.2921 0.0082 -0.0022 16 FE 2pz 0.0009 0.0022 -0.0005 0.0104 -0.0017 0.0426 0.0032 0.1808 0.0047 -0.0022 17 FE 3d0 0.0010 0.0002 -0.0001 0.0066 -0.0006 0.0613 0.0016 -0.0103 -0.0024 -0.0011 18 FE 3d0 0.0014 0.0034 -0.0008 0.0070 -0.0008 0.0405 0.0014 0.0116 -0.0007 -0.0006 19 FE 3d0 0.0001 -0.0079 0.0017 0.0113 -0.0017 0.0031 -0.0003 0.0257 0.0007 -0.0005 20 FE 3d1+ -0.0001 0.0007 0.0025 -0.0061 -0.0369 -0.0079 0.1534 -0.0033 0.0559 -0.1003 21 FE 3d1+ -0.0001 0.0003 0.0011 -0.0051 -0.0318 -0.0042 0.0762 -0.0030 0.0659 -0.0975 22 FE 3d1+ 0.0000 0.0005 0.0015 -0.0001 0.0012 -0.0020 0.0294 -0.0055 0.1409 -0.1450 23 FE 3d2+ 0.0000 -0.0001 -0.0002 0.0037 0.0230 0.0034 -0.0557 0.0030 -0.1178 -0.0511 24 FE 3d2+ 0.0007 -0.0002 -0.0004 0.0024 0.0180 0.0004 -0.0232 0.0017 -0.0942 -0.0170 25 FE 3d2+ -0.0002 0.0004 0.0013 0.0013 0.0074 0.0021 -0.0466 0.0058 -0.1701 0.1457 26 FE 4f0 -0.0003 -0.0009 0.0002 0.0010 -0.0002 0.0001 0.0001 -0.0010 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0002 0.0009 0.0002 0.0012 0.0001 -0.0036 -0.0006 0.0003 -0.0001 28 FE 4f2+ 0.0000 -0.0004 -0.0003 -0.0003 -0.0017 0.0000 0.0023 0.0009 0.0012 0.0039 29 FE 4f3+ 0.0000 0.0004 0.0003 0.0012 -0.0002 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0001 0.0004 -0.0002 0.0800 0.0879 -0.1357 0.1832 0.0235 0.0077 0.0443 31 H1 1s -0.0005 0.0009 -0.0006 0.0021 0.0123 -0.0520 0.0777 0.0451 0.0909 -0.0517 32 H2 1s 0.0004 0.0009 -0.0001 0.1163 -0.1186 -0.2445 -0.2005 0.0497 -0.0054 -0.0444 33 H2 1s -0.0010 0.0019 0.0000 -0.0013 -0.0125 -0.0924 -0.0834 0.1003 -0.0865 0.0510 34 O1 1s -0.0006 -0.0039 -0.0030 -0.3024 -0.3186 -0.0080 0.0522 0.0250 0.0269 0.0109 35 O1 1s 0.0000 0.0059 0.0049 0.3493 0.3761 0.0211 -0.0920 -0.0302 0.0126 -0.1037 36 O1 2px -0.0007 -0.0042 -0.0029 0.0171 0.0284 -0.2826 0.3816 0.0576 0.0274 0.0796 37 O1 2px -0.0004 -0.0049 -0.0014 0.0051 0.0031 -0.2283 0.3182 0.0240 -0.0108 0.0948 38 O1 2px 0.0017 -0.0006 -0.0001 0.0243 0.0091 -0.0177 0.0588 -0.0231 -0.1077 0.1045 39 O23 1s -0.0011 -0.0050 0.0055 -0.4415 0.4322 -0.0109 -0.0547 0.0535 -0.0239 -0.0105 40 O23 1s 0.0000 0.0067 -0.0078 0.5064 -0.5070 0.0327 0.0974 -0.0602 -0.0166 0.1036 41 O23 2px 0.0008 0.0029 -0.0015 -0.0094 0.0227 0.2619 0.1072 -0.0676 0.4341 0.5919 42 O23 2px 0.0006 0.0043 0.0006 -0.0041 0.0042 0.2106 0.0954 -0.0303 0.3263 0.5246 43 O23 2px -0.0016 0.0007 -0.0001 -0.0215 0.0110 0.0137 0.0103 0.0350 -0.1950 0.3295 44 O23 2py 0.0008 0.0045 -0.0054 -0.0207 0.0285 0.4385 0.4219 -0.1024 -0.2260 -0.2499 45 O23 2py 0.0004 0.0061 -0.0052 -0.0098 0.0051 0.3527 0.3476 -0.0413 -0.2044 -0.1938 46 O23 2py -0.0028 0.0009 -0.0006 -0.0378 0.0165 0.0220 0.0644 0.0459 -0.0087 -0.0697 47 N1 1s 0.0020 -0.0018 0.0021 0.0038 -0.0015 0.0247 0.0102 0.1492 0.0892 -0.0742 48 N1 2px 0.0002 0.0015 -0.0013 -0.0056 0.0025 -0.0558 -0.0242 -0.3569 -0.2202 0.1767 49 N1 2px -0.0008 0.0002 -0.0036 -0.0057 -0.0134 -0.0399 -0.0117 -0.2882 -0.3458 0.2975 50 N1 2py 0.0003 0.0024 -0.0027 -0.0101 0.0022 -0.0966 -0.0415 -0.6171 -0.3919 0.3264 51 N1 2py -0.0014 0.0013 -0.0019 -0.0056 0.0051 -0.0682 -0.0453 -0.5055 -0.4072 0.3257 52 N1 2pz 0.0003 0.0018 -0.0022 -0.0090 0.0020 -0.0792 -0.0325 -0.4932 -0.3266 0.2611 53 N1 2pz -0.0019 0.0058 -0.0034 -0.0056 0.0005 -0.0774 -0.0366 -0.6133 -0.3469 0.3023 54 N2 1s 0.0010 -0.0015 -0.0013 0.0021 0.0005 0.0130 -0.0070 0.0792 -0.0829 0.0720 55 N2 2px 0.0000 -0.0021 -0.0016 0.0061 0.0001 0.0587 -0.0332 0.3797 -0.4191 0.3607 56 N2 2px 0.0009 -0.0016 -0.0024 0.0031 -0.0042 0.0425 -0.0337 0.3189 -0.5010 0.4231 57 N2 2pz 0.0000 0.0014 0.0012 -0.0046 0.0003 -0.0415 0.0221 -0.2632 0.3054 -0.2538 58 N2 2pz -0.0010 0.0035 0.0010 -0.0029 0.0012 -0.0412 0.0253 -0.3248 0.3209 -0.2932 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0536 -0.9912 -0.9643 -0.1869 -0.1545 -0.1423 -0.0892 -0.0704 -0.0408 -0.0112 1 FE 1s 0.0006 0.0003 -0.0001 -0.0350 0.0004 0.0159 -0.0536 0.0003 0.0001 0.0026 2 FE 1s 0.0018 0.0009 -0.0004 -0.0826 0.0007 0.0268 -0.1221 0.0004 0.0001 0.0070 3 FE 1s 0.0001 -0.0002 0.0001 -0.0578 0.0014 0.0658 -0.1111 0.0017 0.0002 0.0005 4 FE 1s 0.0433 0.0019 -0.0007 0.5338 0.0082 -0.1281 1.0418 -0.0225 -0.0257 -1.1767 5 FE 1s -0.0087 -0.0001 -0.0001 0.0514 0.0160 0.8057 2.6052 0.0184 -0.0233 -0.3024 6 FE 1s -0.0025 -0.0002 0.0001 0.9422 -0.0105 -0.4400 -1.7731 -0.0042 0.0165 0.3830 7 FE 2px 0.0001 0.0003 0.0030 0.0000 0.0055 -0.0001 -0.0001 0.0047 0.0019 0.0001 8 FE 2px 0.0010 0.0021 0.0215 -0.0002 0.0398 -0.0007 -0.0006 0.0340 0.0135 0.0004 9 FE 2px -0.0012 0.0081 -0.0098 0.0001 -0.0187 0.0006 0.0000 0.0268 0.0151 -0.0003 10 FE 2px 0.0015 -0.0213 -0.0008 -0.0003 0.5463 -0.0168 0.0055 -1.0356 0.1148 -0.0036 11 FE 2px 0.0063 -0.0349 0.0697 0.0019 -1.9000 0.0547 -0.0080 1.4477 -0.7255 -0.0069 12 FE 2pz 0.0006 0.0001 0.0000 0.0003 -0.0002 -0.0053 0.0034 -0.0002 -0.0002 -0.0099 13 FE 2pz 0.0042 0.0007 -0.0003 0.0024 -0.0015 -0.0388 0.0243 -0.0012 -0.0014 -0.0721 14 FE 2pz 0.0028 0.0003 -0.0003 0.0466 0.0004 0.0207 0.0712 0.0000 -0.0011 -0.0279 15 FE 2pz -0.0173 -0.0015 0.0007 -0.4311 -0.0112 -0.4569 -0.7101 0.0073 0.0254 1.0912 16 FE 2pz 0.0138 0.0009 -0.0006 0.4362 0.0644 2.3225 0.5273 -0.0083 -0.0372 -3.0648 17 FE 3d0 1.2221 0.0861 -0.0625 -0.0192 -0.0007 -0.0266 -0.0280 0.0010 -0.0002 -0.1057 18 FE 3d0 0.3579 0.0264 -0.0184 -0.0162 0.0000 -0.0054 -0.0289 -0.0004 0.0000 -0.1292 19 FE 3d0 0.0127 0.0014 -0.0005 0.0970 -0.0125 -0.3645 0.3675 -0.0019 0.0014 1.4535 20 FE 3d1+ -0.0596 -0.0621 -1.2571 0.0010 0.0094 -0.0006 0.0022 -0.0419 0.0872 -0.0007 21 FE 3d1+ -0.0156 -0.0262 -0.3405 -0.0010 -0.0335 0.0015 -0.0018 0.0455 0.0256 -0.0011 22 FE 3d1+ 0.0072 -0.0334 0.0934 -0.0024 0.2571 -0.0067 -0.0042 0.1918 -0.1027 0.0051 23 FE 3d2+ 0.0932 -1.2540 0.0809 0.0006 0.0230 -0.0008 0.0012 0.0558 0.0458 -0.0009 24 FE 3d2+ 0.0242 -0.3437 0.0137 -0.0005 0.0159 0.0001 -0.0006 -0.0378 0.0476 0.0000 25 FE 3d2+ -0.0104 0.0646 -0.1069 -0.0013 -0.0823 0.0019 -0.0064 0.9424 -0.3890 0.0116 26 FE 4f0 -0.0017 -0.0001 0.0003 -0.0008 0.0001 0.0006 -0.0014 0.0007 0.0006 0.0038 27 FE 4f1+ -0.0001 0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ 0.0000 -0.0011 0.0006 0.0001 -0.0001 -0.0002 0.0000 -0.0011 -0.0027 -0.0006 29 FE 4f3+ -0.0001 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0221 -0.0099 0.0355 0.0155 -0.0051 -0.0220 0.0433 -0.0398 0.0452 -0.0034 31 H1 1s 0.0101 -0.0255 0.0555 -0.0602 -0.0767 0.0309 -0.1770 0.3674 -0.2311 -0.1157 32 H2 1s 0.0355 0.0139 -0.0382 0.0302 0.0031 -0.0441 0.0844 0.0376 -0.0467 -0.0050 33 H2 1s 0.0056 0.0267 -0.0565 -0.1224 0.0762 0.0588 -0.3530 -0.3756 0.2368 -0.2286 34 O1 1s 0.0120 -0.0299 0.0548 0.0403 -0.0399 -0.0387 0.0608 -0.0508 0.0321 -0.0284 35 O1 1s -0.0319 0.0520 -0.0796 -0.1283 0.2093 0.1192 -0.2284 0.0426 -0.0281 0.0503 36 O1 2px 0.0375 -0.0309 0.0790 -0.0261 0.0631 0.0208 -0.0308 0.1088 -0.1015 -0.0205 37 O1 2px 0.0457 -0.0338 0.0856 0.0034 0.1234 0.0479 0.0096 0.0745 -0.1453 0.0017 38 O1 2px 0.0122 0.0039 -0.0032 0.2508 0.4263 -0.1122 0.7400 -1.8948 1.3062 -0.0648 39 O23 1s 0.0085 0.0312 -0.0559 0.0796 0.0362 -0.0798 0.1193 0.0495 -0.0340 -0.0562 40 O23 1s -0.0392 -0.0570 0.0826 -0.2527 -0.1966 0.2518 -0.4494 -0.0390 0.0330 0.0976 41 O23 2px -0.0214 -0.1339 -0.0283 0.0249 0.1061 -0.0246 0.0282 -0.0532 -0.1251 0.0222 42 O23 2px -0.0296 -0.1294 -0.0299 -0.0051 0.0706 -0.0516 -0.0135 -0.0904 -0.1841 0.0018 43 O23 2px -0.0198 0.0301 -0.0941 -0.2514 0.7533 0.0771 -0.7243 -0.3917 0.9343 0.0681 44 O23 2py -0.0501 0.0347 0.1123 0.0455 0.0094 -0.0404 0.0526 0.1546 -0.0471 0.0370 45 O23 2py -0.0622 0.0267 0.1218 -0.0059 0.0973 -0.0929 -0.0180 0.1344 -0.0632 0.0007 46 O23 2py -0.0180 -0.0159 0.0521 -0.4342 0.0606 0.1782 -1.2545 -1.9460 1.0188 0.0939 47 N1 1s 0.0009 -0.0077 0.0195 -0.0607 0.0201 -0.0325 -0.0716 0.0026 0.0120 -0.0262 48 N1 2px -0.0059 0.0165 -0.0604 0.0390 -0.1094 -0.0364 0.0816 -0.1865 -0.2677 -0.0447 49 N1 2px -0.0026 0.0546 -0.1067 -0.0064 -0.0194 -0.2091 0.1366 -0.9386 -0.6448 0.0184 50 N1 2py -0.0111 0.0500 -0.0944 0.0691 0.0409 -0.0689 0.1460 0.0907 0.2492 -0.0890 51 N1 2py -0.0006 0.0684 -0.1473 -0.0077 0.1689 -0.3641 0.2432 0.4690 0.6290 0.0041 52 N1 2pz 0.0058 0.0353 -0.0827 0.0858 0.0161 0.1614 0.1505 -0.0941 -0.1204 0.3994 53 N1 2pz -0.0217 0.0569 -0.1210 0.0503 0.0917 0.1504 0.1567 -0.2914 -0.3364 1.0168 54 N2 1s -0.0020 0.0076 -0.0195 -0.0304 -0.0216 -0.0156 -0.0359 -0.0039 -0.0126 -0.0134 55 N2 2px -0.0086 0.0517 -0.1122 -0.0394 -0.0168 0.0394 -0.0826 -0.0168 0.0819 0.0513 56 N2 2px -0.0229 0.0850 -0.1803 0.0050 0.1520 0.2038 -0.1365 -0.0653 0.2185 -0.0004 57 N2 2pz 0.0134 -0.0336 0.0817 0.0435 -0.0091 0.0820 0.0765 0.0956 0.1243 0.2015 58 N2 2pz 0.0051 -0.0581 0.1219 0.0263 -0.0829 0.0821 0.0802 0.2972 0.3549 0.5161 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0082 0.0047 0.0531 0.0581 0.1279 0.1477 0.1836 0.2128 0.2179 0.2886 1 FE 1s 0.0006 -0.0075 0.0080 0.1762 -0.0009 -0.0104 0.0184 -0.0003 0.0008 0.0009 2 FE 1s 0.0007 0.0161 0.0154 0.3476 -0.0046 -0.0708 0.0276 -0.0027 0.0013 0.0007 3 FE 1s 0.0038 -0.1464 0.0291 0.6134 0.0101 0.1966 0.1002 0.0079 0.0042 0.0077 4 FE 1s -0.0560 3.4189 -0.2249 -4.2381 -0.3931 -6.1995 1.3436 -0.1184 -0.0221 -0.1053 5 FE 1s 0.0380 -2.0965 0.1608 3.3060 0.1305 2.0174 -0.9080 0.0185 0.0062 0.0166 6 FE 1s -0.0046 0.1166 -0.0257 -0.6082 0.0188 0.2794 0.2549 0.0140 0.0019 0.0068 7 FE 2px -0.0096 -0.0002 -0.0034 0.0002 -0.0273 0.0013 -0.0002 0.0078 0.0014 0.0174 8 FE 2px -0.0700 -0.0015 -0.0246 0.0015 -0.1999 0.0095 -0.0015 0.0574 0.0102 0.1281 9 FE 2px -0.0247 0.0008 0.0100 -0.0001 -0.1554 0.0093 -0.0017 0.0489 0.0577 0.0857 10 FE 2px 0.5580 -0.0021 0.0461 -0.0030 2.4369 -0.1435 0.0278 -0.7305 -1.2143 0.0762 11 FE 2px -2.0819 -0.0120 -1.4646 0.0661 0.0228 0.0253 -0.0062 -0.0057 0.8549 -1.5047 12 FE 2pz 0.0001 0.0147 0.0003 0.0050 0.0020 0.0294 0.0024 0.0006 0.0000 0.0000 13 FE 2pz 0.0008 0.1076 0.0018 0.0365 0.0150 0.2157 0.0176 0.0042 -0.0001 -0.0003 14 FE 2pz 0.0008 0.0037 0.0021 0.0416 0.0090 0.1492 -0.0294 0.0013 -0.0005 0.0001 15 FE 2pz -0.0062 -1.1160 -0.0408 -1.0028 -0.0345 -0.5083 -0.8288 -0.0073 -0.0001 0.0281 16 FE 2pz 0.0147 1.3394 0.0067 0.4335 -0.0492 -0.5913 -0.0151 -0.0177 -0.0036 -0.0109 17 FE 3d0 0.0016 -0.0949 0.0019 0.0501 -0.0060 -0.0952 0.1345 0.0010 0.0010 0.0001 18 FE 3d0 0.0002 0.0102 -0.0048 -0.0937 -0.0093 -0.1145 0.2229 0.0053 0.0026 -0.0009 19 FE 3d0 -0.0018 -0.2055 0.0573 1.1190 0.0978 1.3070 -4.3536 -0.0890 -0.0356 -0.0070 20 FE 3d1+ -0.0379 0.0004 -0.0169 -0.0039 -0.0681 0.0078 0.0000 -0.0712 0.0794 -0.0799 21 FE 3d1+ -0.0323 -0.0013 -0.0243 0.0100 0.0979 -0.0041 0.0050 -0.1315 0.0407 -0.0676 22 FE 3d1+ 0.6499 0.0171 0.9440 -0.0407 0.1203 -0.0711 -0.0513 2.0224 0.4903 1.4117 23 FE 3d2+ -0.0449 0.0002 -0.0353 -0.0009 0.0360 0.0012 0.0031 -0.1551 0.0178 0.0710 24 FE 3d2+ -0.0521 -0.0013 -0.0659 0.0074 -0.0649 0.0074 0.0035 -0.1447 -0.0745 0.0474 25 FE 3d2+ 0.9051 0.0244 0.9870 -0.0429 0.1976 -0.0702 -0.0741 3.2415 -0.1300 -2.0281 26 FE 4f0 -0.0007 -0.0016 0.0005 0.0036 0.0006 -0.0013 -0.0010 0.0000 0.0001 0.0009 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0010 -0.0014 -0.0001 0.0003 0.0004 0.0056 0.0022 28 FE 4f2+ 0.0023 -0.0004 -0.0012 0.0000 0.0025 -0.0004 -0.0004 -0.0023 -0.0040 -0.0056 29 FE 4f3+ 0.0006 0.0020 0.0000 0.0008 -0.0008 -0.0061 0.0020 -0.0009 0.0001 0.0003 30 H1 1s -0.0099 0.0739 0.0372 -0.0643 0.0192 0.0786 -0.0395 -0.0257 0.1751 -0.0193 31 H1 1s -0.1718 0.2279 0.0547 -0.4696 0.2820 0.8376 -0.1825 -0.0360 2.3597 -0.6837 32 H2 1s 0.0079 0.1454 -0.0457 -0.1216 -0.0049 0.1562 -0.0761 0.0298 -0.1757 0.0231 33 H2 1s 0.1725 0.4358 -0.1119 -0.9138 -0.1367 1.6981 -0.3152 0.1154 -2.3584 0.7672 34 O1 1s 0.0435 0.0219 0.0292 -0.0749 0.0555 0.0687 0.0269 -0.0233 0.0351 -0.0779 35 O1 1s -0.0924 -0.0599 -0.0970 0.2876 -0.5902 -0.6024 -0.0831 0.0835 -0.3436 1.1219 36 O1 2px 0.0147 -0.0822 -0.0740 -0.0644 0.0270 0.0200 0.0251 -0.0384 -0.2263 0.0399 37 O1 2px 0.0502 -0.1824 -0.1688 -0.0079 0.0999 0.0091 -0.0349 -0.1579 -0.7391 -0.0084 38 O1 2px 0.7285 0.8303 0.7628 0.4127 -0.4689 -1.2916 -0.3194 -0.4147 -2.1411 2.0628 39 O23 1s -0.0434 0.0420 -0.0391 -0.1436 -0.0417 0.1436 0.0526 0.0314 -0.0351 0.0791 40 O23 1s 0.0888 -0.1115 0.1306 0.5511 0.4721 -1.2743 -0.1677 -0.1383 0.3433 -1.1464 41 O23 2px -0.1270 0.0797 -0.1505 0.0757 -0.0190 -0.0233 -0.0270 0.2229 -0.0810 0.0839 42 O23 2px -0.1969 0.1768 -0.3260 0.0319 0.0564 -0.0265 0.0329 0.5775 -0.2316 0.0669 43 O23 2px 2.4332 -0.8078 2.9896 -0.5709 -1.0008 1.3049 0.3189 1.5889 -1.6018 1.1631 44 O23 2py 0.0871 0.1426 0.0115 0.1131 0.0329 -0.0305 -0.0338 -0.1712 -0.2130 0.0089 45 O23 2py 0.1645 0.3097 -0.0065 0.0217 0.0699 -0.0145 0.0923 -0.4983 -0.7149 -0.0179 46 O23 2py -0.5282 -1.4709 -0.8885 -0.7102 0.3151 2.2535 0.6403 -1.2244 -1.5173 1.8187 47 N1 1s -0.0175 0.1034 -0.0240 0.0772 -0.0607 0.0403 0.0366 0.0106 -0.0041 -0.0733 48 N1 2px 0.3680 -0.0823 -0.1592 -0.1128 -0.1621 -0.0272 -0.0704 -0.1514 0.0915 0.0317 49 N1 2px 1.0220 -0.2424 -0.8157 -0.3870 -0.6333 -0.2598 -0.9517 -1.9535 0.4547 0.9944 50 N1 2py 0.0227 -0.1387 -0.0651 -0.1989 0.1127 -0.0756 -0.1289 0.1029 -0.0673 -0.0978 51 N1 2py 0.3126 -0.3859 0.1264 -0.7143 1.2095 -0.6804 -1.7489 1.3057 -0.2372 -0.0496 52 N1 2pz -0.0966 -0.0243 0.2196 -0.2240 -0.0319 -0.0049 0.2886 -0.0393 -0.1025 -0.1413 53 N1 2pz -0.3064 -0.2159 0.8086 -1.3677 0.3654 -0.7099 2.4305 -0.6626 -0.3872 0.0740 54 N2 1s 0.0173 0.0522 0.0288 0.0366 0.0640 0.0131 0.0186 -0.0096 0.0043 0.0726 55 N2 2px 0.2036 0.0837 -0.1191 0.1224 0.0250 0.0378 0.0732 0.0197 -0.0101 -0.0680 56 N2 2px 0.7851 0.2403 -0.2387 0.4248 0.7882 0.2667 0.9887 0.2336 0.0478 0.4618 57 N2 2pz 0.0910 -0.0091 -0.2320 -0.0964 0.0322 -0.0090 0.1417 0.0487 0.1051 0.1421 58 N2 2pz 0.2870 -0.0974 -0.8926 -0.6233 -0.4310 -0.3351 1.1851 0.7370 0.4135 -0.0711 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3409 0.6514 0.7797 0.8352 0.9054 1.1529 1.1937 1.2357 1.2756 1 FE 1s 0.1195 0.0448 0.0002 0.0013 -0.0007 0.0002 -0.0132 0.0001 0.0002 2 FE 1s 0.2291 0.1861 -0.0019 0.0700 0.0012 0.0009 -0.0313 0.0001 0.0012 3 FE 1s 0.4908 -0.2356 0.0091 -0.2769 -0.0107 -0.0014 -0.0575 0.0011 -0.0024 4 FE 1s -3.6509 2.3031 -0.0373 0.0247 0.0345 0.0195 1.8907 -0.0007 0.0050 5 FE 1s -0.2124 -0.4342 0.0077 -0.0255 -0.0123 -0.0008 0.4497 -0.0015 -0.0104 6 FE 1s 0.3105 -0.2137 0.0017 -0.0015 0.0009 -0.0013 -0.2443 0.0007 0.0028 7 FE 2px -0.0002 -0.0004 -0.0267 -0.0002 -0.0141 -0.0115 0.0002 -0.0147 0.0039 8 FE 2px -0.0015 -0.0029 -0.2013 -0.0015 -0.1069 -0.0883 0.0017 -0.1128 0.0303 9 FE 2px -0.0037 0.0033 0.1211 0.0017 0.0513 0.0918 -0.0018 0.0850 -0.0107 10 FE 2px 0.0180 -0.0050 -0.0741 -0.0110 0.0826 -0.8524 0.0127 0.0205 0.3636 11 FE 2px 0.0175 0.0033 0.6082 0.0033 0.6413 0.4745 -0.0096 0.2992 -0.7164 12 FE 2pz -0.0187 0.0383 -0.0003 -0.0020 0.0002 0.0003 -0.0056 0.0001 0.0001 13 FE 2pz -0.1377 0.2872 -0.0021 -0.0155 0.0016 0.0019 -0.0437 0.0009 0.0005 14 FE 2pz -0.1819 -0.1386 -0.0015 0.1235 -0.0002 -0.0025 0.0445 -0.0014 0.0001 15 FE 2pz 2.6425 -0.0664 0.0118 -0.1016 -0.0071 -0.0043 -0.9318 0.0019 0.0006 16 FE 2pz -0.3321 -0.5078 0.0066 -0.7540 -0.0037 0.0071 0.1057 -0.0039 -0.0073 17 FE 3d0 0.0313 -0.2194 -0.0031 0.8205 0.0051 -0.0077 0.1043 -0.0005 -0.0039 18 FE 3d0 0.1423 0.3669 0.0076 -1.5685 -0.0100 0.0136 -0.1288 0.0013 0.0066 19 FE 3d0 -1.8104 -0.6557 -0.0163 2.0413 0.0186 -0.0155 -0.2317 -0.0080 -0.0094 20 FE 3d1+ -0.0035 0.0017 0.3348 -0.0011 -0.4553 -0.5244 0.0010 0.0355 -0.1980 21 FE 3d1+ 0.0115 -0.0052 -1.0245 0.0032 0.8271 1.2749 -0.0047 -0.0664 0.4136 22 FE 3d1+ -0.0411 0.0076 1.0857 0.0090 -0.7518 -0.1909 -0.0023 0.4868 -0.2105 23 FE 3d2+ -0.0021 -0.0010 0.0637 0.0084 -0.6128 0.4889 -0.0002 0.1113 0.1680 24 FE 3d2+ 0.0050 0.0051 0.1290 -0.0209 1.4319 -1.1619 0.0006 -0.2555 -0.4150 25 FE 3d2+ -0.0024 -0.0123 -0.5402 0.0206 -2.0548 0.6849 0.0004 0.7416 0.2642 26 FE 4f0 0.0061 -0.0042 0.0004 0.0107 0.0003 0.0003 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0027 0.0030 -0.0003 0.0000 -0.0067 28 FE 4f2+ 0.0004 -0.0001 -0.0005 -0.0002 -0.0034 -0.0073 0.0002 -0.0060 0.0022 29 FE 4f3+ 0.0042 0.0004 -0.0002 -0.0016 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0287 0.0853 0.1694 -0.0901 0.0393 -0.4562 0.7788 0.0778 0.7403 31 H1 1s 1.4494 -0.3370 -0.1416 0.1178 0.2227 1.2144 -1.4089 -0.0539 -1.5524 32 H2 1s 0.0584 0.1661 -0.1708 -0.1798 -0.0399 0.4721 1.5253 -0.0762 -0.7581 33 H2 1s 2.8826 -0.6709 0.1574 0.2246 -0.2317 -1.2400 -2.7315 0.0529 1.5718 34 O1 1s -0.0286 -0.0141 0.0183 0.0133 -0.0006 -0.1774 0.0217 -0.0158 0.0241 35 O1 1s -0.0628 -0.0324 0.2492 -0.1169 0.0855 -0.0729 0.2239 -0.0119 0.3297 36 O1 2px -0.2488 0.0920 0.0842 -0.0387 -0.0643 -0.0079 -0.2624 0.0589 -0.3799 37 O1 2px -0.7181 0.0331 0.1118 0.0983 0.0143 -0.5090 0.2424 -0.1439 0.2764 38 O1 2px -1.4662 0.2704 -0.0100 0.1321 -0.0647 -1.0930 0.8151 -0.1309 1.0787 39 O23 1s -0.0604 -0.0283 -0.0201 0.0298 0.0045 0.1771 0.0394 0.0153 -0.0239 40 O23 1s -0.0761 -0.0779 -0.2416 -0.2394 -0.0893 0.0764 0.4361 0.0122 -0.3372 41 O23 2px 0.2453 -0.0904 -0.2260 0.0342 0.2076 -0.0398 0.2560 0.0464 -0.1757 42 O23 2px 0.7172 -0.0329 0.3458 -0.1006 -0.1857 -0.1420 -0.2320 0.0252 0.1136 43 O23 2px 1.4144 -0.2710 -0.5830 -0.1333 -1.5199 -0.5176 -0.7792 0.0005 0.9239 44 O23 2py 0.4277 -0.1538 0.2322 0.0668 -0.1977 0.0151 0.4381 0.0418 -0.3423 45 O23 2py 1.2569 -0.0617 -0.0575 -0.1839 0.1125 -0.5072 -0.3913 -0.1785 0.2478 46 O23 2py 2.4964 -0.4551 0.3502 -0.2525 0.7819 -0.9782 -1.3638 -0.1473 0.7291 47 N1 1s -0.0275 0.1288 -0.1237 0.0420 -0.0525 -0.0195 -0.0023 -0.0131 0.0127 48 N1 2px -0.0887 -0.5748 0.0373 -0.1441 0.2383 0.0186 -0.0367 1.2808 -0.7850 49 N1 2px 0.0407 0.5032 -0.8147 0.3764 0.2480 0.0329 -0.1174 -1.2201 0.6893 50 N1 2py -0.1544 -0.9920 0.7011 -0.2424 0.1778 0.3849 -0.0607 -1.0350 0.0610 51 N1 2py 0.0601 0.8680 -0.7474 0.6663 -0.7367 -0.0851 -0.2016 0.8546 0.2588 52 N1 2pz -0.0770 -0.5046 0.3986 -0.2417 0.2218 0.2613 0.2203 0.5617 0.4663 53 N1 2pz 0.7800 1.4669 -0.8172 -0.0583 -0.1908 -0.1414 0.0027 -0.5147 -0.1152 54 N2 1s -0.0150 0.0658 0.1221 0.0218 0.0521 0.0189 -0.0013 0.0131 -0.0124 55 N2 2px 0.0894 0.5795 0.6143 0.1495 0.2682 0.3402 0.0327 -0.2596 -0.3493 56 N2 2px -0.0397 -0.5134 -1.0349 -0.3877 -0.5241 -0.0503 0.1202 0.1355 0.5739 57 N2 2pz -0.0413 -0.2553 -0.3920 -0.1266 -0.2208 -0.2536 0.1096 -0.5689 -0.4847 58 N2 2pz 0.3767 0.7420 0.8065 -0.0213 0.1881 0.1406 -0.0028 0.5264 0.1395 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1086 -1.5345 -0.9078 -0.7959 -0.7483 -0.7158 -0.9796 -1.0336 -0.1548 -0.0705 1 FE 2py -0.1579 -0.0091 0.0131 -0.0113 -0.0049 0.0001 0.0021 0.0015 0.0055 -0.0048 2 FE 2py -1.0473 -0.0634 0.0935 -0.0809 -0.0354 0.0006 0.0150 0.0111 0.0400 -0.0346 3 FE 2py -0.5512 -0.0197 0.0321 -0.0639 -0.0515 0.0022 -0.0124 0.0008 -0.0188 -0.0268 4 FE 2py -0.0049 0.0468 -0.0749 0.1078 0.0636 -0.0019 0.0112 -0.0164 0.5475 1.0350 5 FE 2py -0.0002 -0.0026 -0.0075 0.2150 0.2202 -0.0105 0.0705 0.0076 -1.8993 -1.4302 6 FE 3d2- -0.0006 -0.0200 0.0427 0.0907 -0.0320 0.0042 -0.7763 1.0037 -0.0223 0.0547 7 FE 3d2- -0.0005 -0.0173 0.0177 0.0857 -0.0086 0.0025 -0.2000 0.2714 -0.0162 -0.0368 8 FE 3d2- 0.0012 -0.0076 0.0440 0.1700 0.1511 -0.0072 0.1160 0.0020 0.0880 0.9325 9 FE 3d1- -0.0012 -0.0318 0.1204 0.0476 0.0778 -0.0042 -1.0206 -0.7585 0.0089 0.0400 10 FE 3d1- -0.0004 -0.0308 0.0644 0.0634 0.0918 -0.0047 -0.2625 -0.2063 -0.0333 -0.0467 11 FE 3d1- -0.0017 0.0011 0.0275 0.1387 0.1508 -0.0074 0.0903 0.0233 0.2555 -0.1876 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0002 -0.0036 0.0002 0.0000 0.0000 0.0002 13 FE 4f2- -0.0004 0.0017 -0.0023 -0.0015 0.0037 -0.0004 -0.0011 0.0005 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0012 -0.0036 0.0002 -0.0001 0.0000 -0.0003 0.0004 -0.0002 0.0012 15 H2 1s -0.0002 -0.1728 -0.3289 -0.0238 0.0722 -0.0055 -0.0557 -0.0178 0.0072 -0.0664 16 H2 1s -0.0011 -0.0217 -0.1351 -0.1585 -0.0957 0.0032 -0.0970 -0.0152 0.1326 0.6357 17 O1 2py -0.0008 0.0039 -0.0737 0.2982 -0.3862 -0.3247 0.0032 -0.0759 0.0513 0.0723 18 O1 2py -0.0017 0.0013 -0.0570 0.2361 -0.3345 -0.2745 -0.0017 -0.0760 0.0081 0.0864 19 O1 2py -0.0002 0.0008 -0.0109 -0.0897 -0.1943 -0.0749 -0.0576 -0.0143 0.3544 -0.3732 20 O23 1s -0.0066 0.6249 -0.0952 -0.0519 0.0165 -0.0034 -0.1023 -0.0091 0.0662 -0.0866 21 O23 1s 0.0103 -0.7352 0.1700 -0.0078 -0.1779 0.0133 0.1590 0.0027 -0.3561 0.0728 22 O23 2px 0.0040 0.0233 0.4081 -0.2042 0.2066 -0.6379 0.0625 0.0799 0.0086 -0.1537 23 O23 2px 0.0034 0.0019 0.3377 -0.1866 0.1572 -0.5384 0.0740 0.0806 0.0972 -0.1351 24 O23 2px 0.0001 0.0103 0.0637 -0.0063 0.0604 -0.1534 0.0469 0.0129 0.0704 1.9322 25 O23 2py 0.0052 0.0509 0.5576 0.1976 -0.2681 0.3809 0.1147 -0.0135 0.1183 -0.1240 26 O23 2py 0.0019 0.0087 0.4690 0.1104 -0.2723 0.3238 0.1250 -0.0123 0.1856 -0.0643 27 O23 2py 0.0000 0.0197 0.0895 -0.2018 -0.2479 0.0989 -0.0336 -0.0059 0.8246 2.6214 28 N1 1s -0.0028 -0.0014 0.0097 0.1449 0.1300 -0.0058 0.0310 0.0068 0.0368 -0.0067 29 N1 2px 0.0020 0.0003 -0.0227 -0.3691 -0.3315 0.0102 -0.0954 -0.0092 0.0422 -0.0924 30 N1 2px 0.0015 0.0040 -0.0296 -0.3889 -0.3328 0.0174 -0.1455 -0.0229 0.1773 -0.4718 31 N1 2py 0.0032 0.0018 -0.0398 -0.6327 -0.5614 0.0279 -0.1631 -0.0286 -0.0611 0.0842 32 N1 2py 0.0049 -0.0095 -0.0334 -0.7799 -0.6885 0.0294 -0.2757 -0.0386 0.1880 0.3982 33 N1 2pz 0.0028 0.0005 -0.0297 -0.5335 -0.4594 0.0203 -0.1350 -0.0264 0.0195 0.1673 34 N1 2pz 0.0033 -0.0011 -0.0366 -0.5623 -0.5304 0.0245 -0.2104 -0.0292 0.1487 0.5178 35 N2 2py -0.0001 0.0006 -0.0003 0.0032 0.0056 -0.0030 0.0010 -0.0063 -0.0670 0.1232 36 N2 2py 0.0013 -0.0083 0.0090 -0.0539 -0.0562 0.0041 -0.0120 0.0006 -0.0591 0.6121 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0088 -0.0013 0.0532 0.0730 0.1266 0.2104 0.2187 0.2880 0.7798 1 FE 2py -0.0018 -0.0098 0.0003 -0.0032 0.0000 0.0276 0.0079 -0.0010 0.0172 0.0267 2 FE 2py -0.0134 -0.0714 0.0024 -0.0235 0.0004 0.2023 0.0577 -0.0068 0.1267 0.2015 3 FE 2py -0.0147 -0.0252 0.0012 0.0105 0.0004 0.1551 0.0523 -0.0540 0.0827 -0.1227 4 FE 2py -0.1268 0.5752 -0.0219 0.0369 -0.0074 -2.4472 -0.7846 1.1545 0.1092 0.0784 5 FE 2py 0.7351 -2.1026 0.0508 -1.4510 -0.0167 -0.0339 0.0209 -0.8404 -1.5123 -0.6065 6 FE 3d2- 0.0428 0.0427 -0.0012 0.0339 0.0004 0.0365 0.1481 0.0274 -0.0711 0.0629 7 FE 3d2- 0.0495 0.0524 -0.0018 0.0653 0.0008 -0.0645 0.1512 -0.0640 -0.0503 0.1293 8 FE 3d2- -0.4108 -0.9037 0.0270 -0.9778 -0.0173 0.1868 -3.2057 -0.3526 2.0729 -0.5447 9 FE 3d1- -0.0844 -0.0359 0.0015 -0.0154 -0.0001 0.0649 -0.0656 -0.0811 -0.0792 -0.3321 10 FE 3d1- -0.0251 -0.0321 0.0009 -0.0249 -0.0004 -0.0985 -0.1287 -0.0497 -0.0625 1.0267 11 FE 3d1- 0.1133 0.6517 -0.0181 0.9338 0.0115 -0.0967 2.0776 -0.3643 1.3792 -1.0887 12 FE 4f3- -0.0005 0.0003 0.0021 -0.0004 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0024 -0.0041 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0022 0.0001 0.0015 0.0000 0.0019 0.0000 -0.0062 0.0018 -0.0039 15 H2 1s 0.0796 0.0147 -0.0010 -0.0686 -0.0005 0.0255 0.0273 0.3051 0.0372 0.2946 16 H2 1s -0.4189 0.3008 -0.0077 -0.1207 -0.0004 0.4004 -0.1463 4.0815 1.2524 -0.2548 17 O1 2py 0.0477 -0.0923 -0.0653 -0.0794 0.0659 0.0213 0.1629 -0.0105 0.0378 0.1815 18 O1 2py 0.0722 -0.1525 -0.1411 -0.1634 0.2017 -0.0045 0.4365 -0.0615 0.0309 -0.1917 19 O1 2py -0.1591 1.3958 0.6278 1.7610 -1.2844 0.6000 1.1270 0.4363 0.0397 0.3937 20 O23 1s 0.0576 -0.0755 0.0017 -0.0549 -0.0002 0.0874 0.0409 0.0635 0.1331 0.0320 21 O23 1s -0.0518 0.1646 -0.0060 0.1841 0.0014 -0.9682 -0.1566 -0.6003 -1.9542 0.4308 22 O23 2px 0.0478 0.0870 -0.1186 0.0049 0.1159 -0.0405 -0.1855 0.2019 0.0053 -0.2293 23 O23 2px 0.0627 0.1645 -0.2558 -0.0106 0.3547 -0.0818 -0.5527 0.6817 -0.0192 0.0634 24 O23 2px -1.0266 -0.5150 1.1624 -0.8292 -2.2886 -0.1769 -1.3850 1.4352 1.7897 -0.3385 25 O23 2py 0.1792 -0.0238 0.0665 -0.1445 -0.0687 -0.0266 0.0031 0.3292 0.0864 -0.0382 26 O23 2py 0.2554 0.0013 0.1419 -0.3285 -0.2085 -0.1511 -0.0823 1.0591 0.0255 -0.2680 27 O23 2py -2.1069 1.8024 -0.6970 1.9781 1.3354 0.8866 -0.1499 3.3509 3.1880 0.1951 28 N1 1s -0.0218 -0.0310 0.0012 -0.0463 -0.0001 0.1090 0.0136 0.0094 -0.1269 0.2122 29 N1 2px -0.2452 0.0336 0.3518 -0.0605 0.3093 -0.1207 0.1021 0.0731 -0.0981 -0.6943 30 N1 2px -0.6100 0.3484 1.0118 0.1327 1.2925 -1.2432 1.3490 0.3059 -0.0533 0.7369 31 N1 2py -0.0191 0.3876 -0.2134 -0.2182 -0.1826 0.0259 -0.0258 -0.0170 -0.0814 -0.8333 32 N1 2py -0.0764 1.3712 -0.6274 -0.6153 -0.7585 -0.8056 -0.3269 -0.2379 0.9552 1.6576 33 N1 2pz 0.2089 -0.1574 0.0031 0.3972 0.0052 0.0500 -0.0950 0.1763 -0.2440 -0.6811 34 N1 2pz 0.5903 -0.4914 0.0085 1.5053 0.0179 -0.7281 -1.2695 0.6128 0.1544 1.4044 35 N2 2py 0.2058 0.1804 0.1990 -0.0643 0.1781 0.1142 -0.1012 -0.0717 0.0448 0.1845 36 N2 2py 0.4983 0.4287 0.5814 -0.4540 0.7383 0.6625 -1.3308 -0.3838 0.5258 0.1895 Orbital 21 22 23 24 25 26 Energy 0.9070 1.1556 1.2353 1.2649 1.2767 1.2934 1 FE 2py 0.0143 -0.0115 -0.0149 -0.0001 0.0034 0.0001 2 FE 2py 0.1086 -0.0880 -0.1144 -0.0011 0.0264 0.0011 3 FE 2py -0.0525 0.0922 0.0865 -0.0006 -0.0075 0.0000 4 FE 2py -0.0793 -0.8584 0.0121 -0.0037 0.3515 0.0017 5 FE 2py -0.6431 0.4719 0.3113 0.0043 -0.7119 -0.0059 6 FE 3d2- -0.6030 -0.4871 -0.1130 -0.0017 -0.1704 0.0004 7 FE 3d2- 1.4218 1.1674 0.2609 0.0043 0.4251 -0.0003 8 FE 3d2- -2.0419 -0.6880 -0.7466 0.0272 -0.2686 -0.0150 9 FE 3d1- 0.4545 -0.5148 0.0345 0.0091 -0.1949 -0.0065 10 FE 3d1- -0.8379 1.2669 -0.0648 -0.0229 0.4143 0.0165 11 FE 3d1- 0.7527 -0.1871 0.4887 -0.0036 -0.2033 -0.0046 12 FE 4f3- 0.0000 -0.0004 0.0001 -0.0187 -0.0002 0.0010 13 FE 4f2- -0.0037 0.0074 0.0060 0.0007 -0.0015 0.0000 14 FE 4f1- 0.0022 0.0027 0.0000 0.0000 -0.0066 0.0000 15 H2 1s 0.0665 0.8126 -0.1150 0.0376 -1.2773 -0.0250 16 H2 1s 0.3967 -2.1439 0.0552 -0.0679 2.6502 0.0500 17 O1 2py -0.1634 -0.0276 0.0132 0.5809 0.0319 -0.1888 18 O1 2py 0.1282 0.0789 0.0609 -0.7825 -0.0420 0.2365 19 O1 2py 0.9806 0.0246 0.0475 0.5936 0.2651 0.0797 20 O23 1s -0.0046 0.3073 0.0301 -0.0063 -0.0410 0.0029 21 O23 1s 0.1493 0.1316 0.0284 0.0090 -0.5708 -0.0066 22 O23 2px 0.1963 0.0165 0.0489 0.9542 -0.3101 -0.2993 23 O23 2px -0.1145 -0.5064 -0.1894 -1.2603 0.2075 0.3607 24 O23 2px -0.7853 -0.9829 -0.1554 0.9970 0.7295 0.1471 25 O23 2py 0.0192 -0.0154 0.0959 -0.5302 -0.5675 0.1587 26 O23 2py 0.0501 -0.7343 -0.1849 0.7208 0.4006 -0.2023 27 O23 2py 0.6069 -1.6430 -0.2054 -0.6164 1.7093 -0.0509 28 N1 1s 0.0908 -0.0325 -0.0233 -0.0015 0.0212 0.0010 29 N1 2px -0.1785 0.3893 -1.0189 0.4357 0.0412 1.3422 30 N1 2px 0.7413 -0.0840 0.8409 -0.4679 0.2672 -1.0552 31 N1 2py -0.4431 0.4554 0.0909 -0.2212 -0.7343 -0.7712 32 N1 2py 0.6140 -0.0522 -0.2392 0.2232 1.0033 0.6216 33 N1 2pz -0.3888 0.4362 0.9683 -0.0238 0.8582 -0.0134 34 N1 2pz 0.3285 -0.2396 -0.8981 0.0200 -0.2524 0.0129 35 N2 2py -0.0676 -0.1094 0.9549 0.2438 -0.4065 0.7637 36 N2 2py -0.3344 0.0473 -0.8711 -0.2435 0.2689 -0.6143 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6771 -3.1136 -3.1050 -0.8754 -0.7871 -0.7749 -0.7506 -1.0133 -0.7500 -0.9784 1 FE 1s -0.6129 -0.0004 0.0003 -0.0961 -0.0002 -0.0009 -0.0177 -0.0052 0.0002 0.0006 2 FE 1s -1.0864 0.0013 -0.0001 -0.2021 -0.0005 -0.0020 -0.0389 -0.0073 0.0003 0.0004 3 FE 1s -0.7216 -0.0074 0.0025 -0.1919 -0.0008 -0.0021 -0.0401 -0.0312 0.0000 0.0055 4 FE 1s -0.0274 0.0193 -0.0062 0.1347 0.0266 0.0063 0.5354 0.1646 0.0011 -0.0274 5 FE 1s 0.0262 0.0161 -0.0048 0.2408 -0.0674 -0.0068 -1.2083 -0.0928 -0.0010 0.0155 6 FE 1s 0.0003 0.0048 -0.0016 -0.0995 0.0045 -0.0006 0.0762 0.0109 0.0002 -0.0020 7 FE 2px 0.0000 -0.0540 -0.1484 -0.0001 -0.0190 -0.0051 0.0011 0.0005 -0.0003 0.0024 8 FE 2px -0.0001 -0.3578 -0.9840 -0.0007 -0.1361 -0.0362 0.0077 0.0034 -0.0024 0.0173 9 FE 2px -0.0001 -0.1889 -0.5193 0.0000 -0.0587 -0.0494 0.0034 -0.0015 -0.0038 -0.0078 10 FE 2px 0.0001 0.0000 -0.0017 0.0021 0.1842 -0.0974 -0.0095 -0.0189 -0.0042 -0.0989 11 FE 2px 0.0001 0.0004 0.0009 -0.0029 0.1591 0.4064 -0.0117 0.0193 0.0253 0.1016 12 FE 2pz 0.0001 0.1483 -0.0539 -0.0048 0.0007 0.0000 0.0142 -0.0012 0.0000 0.0003 13 FE 2pz 0.0003 0.9832 -0.3576 -0.0339 0.0052 0.0002 0.1013 -0.0087 -0.0001 0.0018 14 FE 2pz -0.0002 0.5225 -0.1899 -0.0658 0.0055 0.0000 0.0960 0.0065 -0.0001 -0.0012 15 FE 2pz 0.0055 -0.0177 0.0052 0.3748 -0.0366 -0.0006 -0.6493 -0.1395 -0.0010 0.0245 16 FE 2pz -0.0058 -0.0087 0.0028 0.2282 -0.0022 0.0025 -0.0244 -0.0082 -0.0001 0.0018 17 FE 3d0 -0.0015 -0.0017 0.0006 -0.0242 -0.0017 -0.0027 -0.0651 1.2265 0.0057 -0.2287 18 FE 3d0 -0.0018 0.0047 -0.0016 -0.0226 0.0002 -0.0013 -0.0119 0.4203 0.0026 -0.0789 19 FE 3d0 -0.0040 0.0122 -0.0040 -0.3213 0.0288 0.0001 0.5062 0.0846 0.0009 -0.0154 20 FE 3d1+ 0.0000 -0.0005 -0.0011 -0.0015 -0.0593 0.1243 0.0026 -0.1554 -0.8952 -0.8580 21 FE 3d1+ 0.0001 -0.0006 -0.0015 -0.0012 -0.0151 0.1274 0.0001 -0.0466 -0.2886 -0.2578 22 FE 3d1+ 0.0000 -0.0012 -0.0025 -0.0044 0.0784 0.4325 -0.0074 0.0397 0.0423 0.2124 23 FE 3d2+ 0.0000 0.0003 0.0009 0.0012 0.0788 -0.0991 -0.0047 0.1697 -0.8530 0.8861 24 FE 3d2+ -0.0007 0.0002 0.0004 -0.0002 0.0312 -0.0948 -0.0016 0.0495 -0.2735 0.2629 25 FE 3d2+ 0.0002 0.0008 0.0018 -0.0004 0.0633 0.0157 -0.0036 -0.0049 0.0018 -0.0242 26 FE 4f0 0.0003 0.0006 -0.0002 0.0012 0.0004 0.0012 0.0035 0.0005 0.0001 0.0001 27 FE 4f1+ 0.0000 -0.0003 -0.0009 -0.0005 -0.0005 0.0004 0.0005 0.0001 0.0001 0.0006 28 FE 4f2+ 0.0000 0.0005 0.0003 0.0007 -0.0030 0.0000 -0.0004 0.0000 0.0000 0.0005 29 FE 4f3+ 0.0000 -0.0005 -0.0003 0.0011 0.0001 0.0000 0.0032 0.0007 0.0000 -0.0002 30 O1 2pz -0.0007 -0.0033 -0.0028 0.1774 0.4457 -0.1694 0.2530 0.0224 0.0097 -0.1118 31 O1 2pz 0.0002 -0.0031 -0.0029 0.1446 0.3783 -0.1042 0.2049 0.0178 0.0088 -0.1124 32 O1 2pz -0.0017 0.0024 -0.0014 -0.1777 0.0074 -0.2117 0.3582 0.0263 -0.0181 -0.0878 33 O23 2pz -0.0013 -0.0030 0.0053 0.3396 -0.4061 0.1797 0.5698 0.1057 -0.0097 0.0887 34 O23 2pz 0.0003 -0.0022 0.0046 0.2773 -0.3467 0.1125 0.4654 0.0965 -0.0089 0.0914 35 O23 2pz -0.0031 0.0053 -0.0012 -0.3629 0.0537 0.2129 0.7074 0.0973 0.0193 0.0651 36 N1 1s -0.0021 0.0019 -0.0023 0.1149 0.0308 0.1085 -0.1025 -0.0030 0.0042 0.0215 37 N1 2px -0.0001 -0.0014 0.0016 -0.2798 -0.0651 -0.2645 0.2533 0.0010 -0.0240 -0.0612 38 N1 2px 0.0005 -0.0003 0.0025 -0.2681 -0.1908 -0.4842 0.2835 -0.0059 -0.0300 -0.1629 39 N1 2py -0.0002 -0.0023 0.0030 -0.4844 -0.1432 -0.4665 0.4400 0.0017 -0.0112 -0.1061 40 N1 2py 0.0009 -0.0009 0.0032 -0.4667 -0.1034 -0.4403 0.4755 0.0149 -0.0307 -0.1480 41 N1 2pz -0.0003 -0.0016 0.0024 -0.3933 -0.1172 -0.3833 0.3434 0.0189 -0.0219 -0.0882 42 N1 2pz 0.0017 -0.0041 0.0038 -0.4248 -0.1244 -0.4681 0.4315 -0.0092 -0.0318 -0.1599 43 N2 1s -0.0011 0.0017 0.0010 0.0586 -0.0400 -0.1078 -0.0472 -0.0073 -0.0043 -0.0196 44 N2 2px 0.0000 0.0023 0.0014 0.2855 -0.2016 -0.5329 -0.2336 -0.0349 -0.0219 -0.1159 45 N2 2px -0.0005 0.0021 0.0028 0.2763 -0.2334 -0.6215 -0.2534 -0.0622 -0.0422 -0.1968 46 N2 2pz 0.0000 -0.0015 -0.0011 -0.2006 0.1477 0.3805 0.1569 0.0330 0.0223 0.0786 47 N2 2pz 0.0009 -0.0032 -0.0011 -0.2180 0.1622 0.4660 0.1989 0.0397 0.0320 0.1547 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1793 -0.1371 -0.1043 -0.0336 -0.0258 -0.0011 -0.0005 0.0708 0.0842 0.1369 1 FE 1s -0.0147 0.0000 -0.0097 -0.0007 -0.0055 0.0299 0.0085 0.1687 -0.0025 -0.0006 2 FE 1s -0.0295 0.0001 -0.0168 -0.0015 0.0029 0.0663 0.0189 0.3220 -0.0045 -0.0008 3 FE 1s -0.0479 0.0000 -0.0432 -0.0017 -0.0717 0.0801 0.0222 0.6343 -0.0101 -0.0043 4 FE 1s 0.4231 0.0010 0.5188 -0.0130 0.9715 0.5996 0.1797 -4.5137 0.0691 0.0305 5 FE 1s -6.6717 -0.0201 -7.7963 0.1282 5.6856 -12.8866 -3.7094 1.1689 0.1185 0.4469 6 FE 1s 0.9168 0.0294 -8.2488 0.0181 3.2672 -4.3793 -1.2592 0.2855 0.0123 0.0439 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 0.0007 -0.0026 -0.0003 -0.0135 -0.0221 8 FE 2px 0.0002 -0.0181 0.0000 -0.0063 0.0001 0.0049 -0.0191 -0.0023 -0.0993 -0.1620 9 FE 2px 0.0000 -0.0127 -0.0001 -0.0322 -0.0004 -0.0089 0.0290 -0.0013 -0.0966 -0.1017 10 FE 2px -0.0011 0.1891 0.0005 0.6184 0.0084 0.1941 -0.6238 0.0393 2.3344 1.6599 11 FE 2px -0.0145 4.1499 0.0210 2.3767 0.0480 0.5768 -1.9176 0.0103 0.8957 -2.5128 12 FE 2pz -0.0049 0.0000 -0.0030 -0.0001 -0.0002 0.0099 0.0028 0.0122 0.0000 0.0004 13 FE 2pz -0.0358 0.0001 -0.0221 -0.0008 -0.0016 0.0727 0.0209 0.0890 0.0001 0.0027 14 FE 2pz 0.0226 0.0000 0.0173 0.0011 -0.0117 -0.0787 -0.0227 0.0345 0.0005 0.0028 15 FE 2pz -0.3353 -0.0030 -0.2473 -0.0147 0.0169 1.3632 0.3944 -1.4662 -0.0170 -0.0862 16 FE 2pz 3.3003 0.0057 5.1136 -0.0703 -3.0826 7.7023 2.2190 -0.4220 -0.0378 -0.1286 17 FE 3d0 -0.0392 0.0003 -0.0432 0.0007 -0.0873 0.0698 0.0202 -0.0200 0.0006 0.0012 18 FE 3d0 0.0000 -0.0002 -0.0097 0.0012 -0.0497 -0.0115 -0.0032 -0.0321 0.0011 0.0008 19 FE 3d0 0.5610 0.0025 0.4757 0.0218 -0.4122 -2.1799 -0.6323 0.9449 0.0000 0.0111 20 FE 3d1+ 0.0007 -0.0567 0.0002 0.0597 0.0012 0.0018 -0.0070 -0.0046 -0.0060 -0.0913 21 FE 3d1+ -0.0004 -0.0061 -0.0005 0.0437 -0.0003 0.0022 -0.0010 0.0081 -0.0014 0.0448 22 FE 3d1+ 0.0004 -0.6857 -0.0041 -0.5044 -0.0041 -0.0604 0.2083 0.0048 0.0868 0.1104 23 FE 3d2+ 0.0004 0.0093 0.0004 0.0990 0.0014 -0.0047 0.0189 -0.0020 -0.0038 0.0662 24 FE 3d2+ 0.0000 -0.0175 -0.0001 0.0340 0.0004 -0.0021 0.0098 0.0040 -0.0026 0.0145 25 FE 3d2+ -0.0023 0.4688 0.0032 0.2416 0.0135 0.1018 -0.3334 0.0112 0.3185 -1.0685 26 FE 4f0 0.0001 -0.0001 0.0007 0.0009 0.0027 -0.0005 -0.0006 -0.0001 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0003 -0.0029 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0002 -0.0024 -0.0008 -0.0005 0.0020 -0.0003 0.0005 0.0019 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 0.0004 0.0017 0.0007 0.0000 30 O1 2pz -0.0288 -0.0596 -0.0022 0.0430 0.0776 0.0830 -0.0700 0.0722 0.0542 -0.1211 31 O1 2pz -0.0430 -0.0734 -0.0089 0.0441 0.1245 0.1564 -0.0831 0.0659 0.1465 -0.2783 32 O1 2pz 0.4418 -0.5560 0.3774 -0.7317 -0.8071 -1.2199 0.7096 0.8592 -2.4853 1.0458 33 O23 2pz -0.0581 0.0588 -0.0037 -0.0494 0.1519 0.0889 0.1190 0.1434 -0.0576 0.1198 34 O23 2pz -0.0869 0.0729 -0.0169 -0.0557 0.2466 0.2086 0.1888 0.1289 -0.1511 0.2781 35 O23 2pz 0.8755 0.5601 0.7634 0.7790 -1.5614 -1.5510 -1.5188 1.8207 2.4341 -1.1514 36 N1 1s -0.0497 -0.0111 -0.0333 0.0039 0.0279 0.1103 0.0198 0.0985 -0.0211 -0.0939 37 N1 2px 0.0043 0.1095 0.0081 -0.3594 -0.0973 -0.1606 0.2602 -0.1368 0.3204 -0.0710 38 N1 2px -0.0009 0.0134 0.0040 -1.0659 -0.3497 -0.5019 0.8034 -0.6408 1.5342 -0.0216 39 N1 2py 0.0099 -0.0939 0.0142 0.2531 -0.1547 -0.1538 0.0600 -0.2417 -0.1029 0.0336 40 N1 2py 0.0033 -0.2833 0.0105 0.8238 -0.5553 -0.4667 0.1270 -1.1228 -0.1932 0.6002 41 N1 2pz 0.1202 -0.0148 0.1805 -0.1679 0.3126 -0.2477 -0.2739 -0.0769 -0.0764 0.0930 42 N1 2pz 0.0088 -0.0992 0.1666 -0.4509 0.8979 -0.5603 -0.8342 -0.5686 -0.2054 1.0609 43 N2 1s -0.0251 0.0112 -0.0168 -0.0070 0.0135 0.0506 0.0267 0.0499 0.0189 0.0928 44 N2 2px -0.0052 -0.0261 -0.0083 0.0304 0.0917 0.0105 0.2468 0.1410 0.0657 -0.0073 45 N2 2px 0.0006 -0.2388 -0.0066 0.1548 0.3307 0.0545 0.7156 0.6665 0.5788 0.5252 46 N2 2pz 0.0608 0.0135 0.0914 0.1667 0.1611 -0.2024 0.1443 -0.0358 0.0782 -0.0934 47 N2 2pz 0.0058 0.0941 0.0867 0.4482 0.4646 -0.5420 0.5160 -0.2787 0.2098 -1.0810 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1695 0.2095 0.2659 0.3386 0.3440 0.7416 0.7872 0.9713 1.2083 1.2208 1 FE 1s -0.0464 0.0467 -0.0002 0.1461 0.0442 -0.0002 0.0111 -0.0007 0.0355 0.1152 2 FE 1s -0.1063 0.0562 -0.0006 0.2847 0.0869 0.0007 -0.0765 0.0014 0.0975 0.3126 3 FE 1s -0.1023 0.3294 0.0006 0.5796 0.1727 -0.0069 0.4926 -0.0115 0.0587 0.2037 4 FE 1s -0.5799 -3.9382 -0.0083 -3.4740 -1.0354 0.0592 -3.7045 0.0536 -0.6142 -2.1035 5 FE 1s -27.1563 29.5523 -0.1617 -5.8237 -1.9481 -0.1790 9.9070 -0.0781 -1.5571 -4.7016 6 FE 1s -2.2223 1.3803 -0.0163 -0.9894 -0.3105 0.0020 -0.2634 0.0042 0.0922 0.3860 7 FE 2px -0.0001 0.0000 -0.0092 0.0098 -0.0318 -0.0262 -0.0003 0.0057 -0.0044 0.0012 8 FE 2px -0.0005 -0.0003 -0.0676 0.0722 -0.2351 -0.1971 -0.0023 0.0432 -0.0337 0.0094 9 FE 2px -0.0010 0.0005 -0.0827 0.0625 -0.2134 0.1105 -0.0010 -0.0037 0.0751 -0.0217 10 FE 2px 0.0047 0.0014 1.6326 -1.3107 4.3545 -0.8217 -0.0022 -0.5049 -0.4303 0.1172 11 FE 2px -0.0326 0.0122 0.8797 -0.5469 1.7470 1.2196 0.0264 0.0908 0.3586 -0.1057 12 FE 2pz -0.0114 0.0121 -0.0001 -0.0236 -0.0069 0.0009 -0.0402 0.0003 -0.0018 -0.0056 13 FE 2pz -0.0832 0.0891 -0.0011 -0.1738 -0.0512 0.0064 -0.3027 0.0023 -0.0136 -0.0421 14 FE 2pz -0.1580 0.0332 -0.0032 -0.2782 -0.0865 -0.0030 0.0879 -0.0001 -0.0495 -0.1592 15 FE 2pz 4.8264 0.7587 0.0697 6.5689 1.9982 -0.0275 1.9561 -0.0267 1.0809 3.5493 16 FE 2pz 7.3732 -6.6760 0.0435 1.9762 0.6426 0.0115 -0.5362 0.0057 0.1997 0.4809 17 FE 3d0 0.0217 0.1201 -0.0006 -0.2001 -0.0612 -0.0006 -0.1434 0.0036 0.2086 0.6656 18 FE 3d0 -0.0135 0.1594 0.0000 -0.0553 -0.0163 0.0022 0.2758 -0.0046 -0.5744 -1.8344 19 FE 3d0 -2.5047 -8.2347 -0.0296 -1.9942 -0.5810 0.0629 -3.9645 0.0343 0.1514 0.3143 20 FE 3d1+ 0.0005 -0.0010 -0.1289 -0.0065 0.0065 0.2465 0.0031 -0.3692 -0.7181 0.2122 21 FE 3d1+ -0.0009 0.0034 -0.0739 -0.0178 0.0956 -0.8001 -0.0124 0.8029 1.6016 -0.4716 22 FE 3d1+ -0.0010 -0.0196 3.0857 1.3223 -4.4808 1.6181 0.0193 -1.3047 -0.5546 0.1690 23 FE 3d2+ 0.0021 -0.0007 -0.1530 -0.0066 0.0172 -0.1404 -0.0065 -0.7621 0.3307 -0.0961 24 FE 3d2+ -0.0006 0.0007 -0.1787 0.0071 0.0029 0.4689 0.0169 1.6194 -0.7102 0.2044 25 FE 3d2+ -0.0350 -0.0026 4.9993 -0.1420 0.3068 0.0800 -0.0020 -2.0213 -0.0668 0.0155 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0033 -0.0019 0.0004 -0.0038 0.0001 -0.0046 -0.0169 27 FE 4f1+ 0.0008 -0.0003 0.0015 0.0020 -0.0060 0.0012 -0.0002 0.0021 0.0092 -0.0025 28 FE 4f2+ -0.0003 0.0002 0.0023 -0.0013 0.0066 -0.0019 0.0004 -0.0006 -0.0045 0.0013 29 FE 4f3+ 0.0018 -0.0010 -0.0013 0.0052 0.0021 -0.0002 0.0003 0.0003 0.0029 0.0096 30 O1 2pz -0.0836 -0.0017 -0.0805 0.1877 -0.1111 -0.0599 0.0075 -0.0824 0.1586 -0.1846 31 O1 2pz -0.1990 -0.0290 -0.2125 0.4841 -0.3897 -0.0509 0.1846 0.0442 0.3025 0.2453 32 O1 2pz 1.9513 -4.2241 -2.1874 -0.1552 -0.3586 -0.5122 -2.2462 0.7645 0.1776 0.4463 33 O23 2pz -0.1655 -0.0036 0.0802 0.2357 0.2378 0.0609 0.0215 0.0749 -0.2717 -0.1829 34 O23 2pz -0.3990 -0.0583 0.2142 0.5215 0.6940 0.0423 0.3765 -0.0459 -0.0267 0.6509 35 O23 2pz 3.8571 -8.4507 2.2038 -0.6395 0.1801 0.6292 -4.4590 -0.7201 0.2754 0.9348 36 N1 1s 0.0364 -0.0385 0.0046 -0.0534 0.0664 -0.1234 -0.1574 -0.0001 -0.0286 -0.0068 37 N1 2px -0.0146 -0.1312 -0.1297 -0.1588 0.0649 0.0250 0.5706 0.1667 0.2480 0.2028 38 N1 2px 0.0296 -1.3042 -2.2630 0.4274 0.5457 -1.0797 -1.0989 0.4361 0.1818 0.1234 39 N1 2py -0.0273 -0.2290 0.1379 -0.2279 -0.0605 0.6974 0.9977 -0.2650 0.4173 0.3831 40 N1 2py 0.0209 -2.2738 2.4009 1.0008 -0.1020 -0.6941 -1.8838 -0.5844 -0.0632 0.2968 41 N1 2pz 0.2404 0.0111 -0.0929 -0.1871 0.0500 0.4900 0.5696 0.1432 0.1203 -0.7720 42 N1 2pz 2.3614 1.9883 -0.9523 0.2172 0.9570 -1.0084 -0.9279 0.1429 0.0286 0.5418 43 N2 1s 0.0200 -0.0201 -0.0051 0.0078 -0.0792 0.1281 -0.0753 0.0009 0.0210 -0.0135 44 N2 2px 0.0148 0.1327 0.0573 0.1089 0.0990 0.6512 -0.5577 -0.1430 0.2681 -0.3654 45 N2 2px -0.0117 1.3039 0.9281 -0.4758 -0.3035 -1.2006 1.0573 -0.3087 -0.1360 -0.1259 46 N2 2pz 0.1193 0.0049 0.0928 -0.0489 -0.1223 -0.5061 0.2696 -0.1461 -0.3764 -0.2597 47 N2 2pz 1.1605 0.9934 0.9817 0.4567 -0.7511 1.0376 -0.4381 -0.1367 0.1349 0.2404 Orbital 31 32 33 Energy 1.2813 1.2943 1.2984 1 FE 1s 0.0032 -0.0724 0.0014 2 FE 1s 0.0080 -0.1685 0.0029 3 FE 1s 0.0105 -0.2661 0.0069 4 FE 1s -0.0454 1.2197 -0.0251 5 FE 1s -0.1541 3.3316 -0.0540 6 FE 1s -0.0443 0.8248 -0.0245 7 FE 2px -0.0025 -0.0003 -0.0042 8 FE 2px -0.0189 -0.0026 -0.0324 9 FE 2px 0.0271 0.0045 0.0607 10 FE 2px -0.0304 -0.0067 -0.2236 11 FE 2px -0.5508 -0.0356 -0.4643 12 FE 2pz 0.0002 -0.0011 0.0001 13 FE 2pz 0.0013 -0.0085 0.0009 14 FE 2pz -0.0075 0.1518 -0.0037 15 FE 2pz 0.0852 -2.0320 0.0382 16 FE 2pz 0.0864 -1.7003 0.0420 17 FE 3d0 0.0185 -0.4165 0.0072 18 FE 3d0 -0.0502 1.1494 -0.0200 19 FE 3d0 0.0839 -1.5835 0.0390 20 FE 3d1+ -0.1446 -0.0260 -0.0225 21 FE 3d1+ 0.4272 0.0652 0.1635 22 FE 3d1+ -1.7026 -0.1037 0.2720 23 FE 3d2+ -0.1469 0.0010 0.0617 24 FE 3d2+ 0.3171 -0.0039 -0.2498 25 FE 3d2+ -1.9689 -0.1009 0.1173 26 FE 4f0 -0.0008 0.0089 -0.0006 27 FE 4f1+ 0.0021 0.0006 -0.0027 28 FE 4f2+ 0.0009 -0.0006 -0.0009 29 FE 4f3+ 0.0012 -0.0065 0.0007 30 O1 2pz -0.0840 0.1859 -0.1465 31 O1 2pz 0.1861 -0.4444 0.3500 32 O1 2pz 0.6836 -0.0391 -0.5260 33 O23 2pz 0.0544 0.3707 0.1314 34 O23 2pz -0.1168 -0.9362 -0.3133 35 O23 2pz -0.6795 -0.1547 0.5173 36 N1 1s 0.0107 0.0323 0.0153 37 N1 2px -1.0398 0.2084 -1.4120 38 N1 2px 1.6225 -0.3211 1.4272 39 N1 2py 1.0034 0.5792 0.1344 40 N1 2py -1.3152 -0.8492 -0.0062 41 N1 2pz -0.5896 -1.2005 0.6516 42 N1 2pz 0.8129 1.9184 -0.5452 43 N2 1s -0.0130 0.0151 -0.0165 44 N2 2px 0.3979 -0.2865 -0.5602 45 N2 2px -0.3972 0.4478 0.6746 46 N2 2pz 0.6871 -0.5846 -0.5967 47 N2 2pz -0.9641 0.9068 0.4630 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1083 -0.7847 -0.7721 -1.0476 -0.9766 -0.1376 -0.0343 -0.0006 0.0114 0.0837 1 FE 2py 0.1580 0.0196 -0.0025 0.0002 -0.0024 -0.0025 -0.0009 -0.0028 -0.0001 0.0140 2 FE 2py 1.0477 0.1401 -0.0179 0.0013 -0.0175 -0.0185 -0.0067 -0.0208 -0.0005 0.1023 3 FE 2py 0.5521 0.0645 -0.0413 0.0043 0.0091 -0.0127 -0.0322 0.0297 0.0004 0.0982 4 FE 2py 0.0007 -0.1732 -0.1171 0.0081 0.0876 0.1932 0.6185 -0.6412 -0.0092 -2.3723 5 FE 2py -0.0013 -0.2127 0.3832 -0.0222 -0.0983 4.1374 2.3817 -2.0259 -0.0407 -0.8729 6 FE 3d2- 0.0010 0.0628 0.1028 -0.8673 0.9261 -0.0076 -0.0854 -0.0166 0.0003 -0.0023 7 FE 3d2- 0.0004 0.0194 0.0998 -0.2397 0.2313 0.0189 -0.0299 -0.0091 0.0002 -0.0028 8 FE 3d2- 0.0022 0.0663 -0.0075 0.0170 -0.0259 -0.4691 -0.2311 0.3607 0.0066 0.3113 9 FE 3d1- 0.0010 0.0421 0.1265 0.9207 0.8831 -0.0472 0.0502 -0.0061 -0.0006 0.0072 10 FE 3d1- 0.0015 -0.0010 0.1316 0.2527 0.2210 -0.0025 0.0415 -0.0006 -0.0003 0.0010 11 FE 3d1- 0.0029 -0.1356 0.4158 -0.0549 -0.1908 -0.6858 -0.5211 0.2135 0.0072 -0.0779 12 FE 4f3- -0.0019 -0.0004 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0034 -0.0020 13 FE 4f2- 0.0004 -0.0028 -0.0006 -0.0002 0.0008 -0.0009 0.0025 -0.0015 0.0003 -0.0003 14 FE 4f1- -0.0007 0.0005 0.0004 0.0001 -0.0003 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0065 0.7030 0.3978 0.0120 -0.1780 0.1008 -0.0781 0.1554 0.0026 0.0924 16 O23 2pz -0.0063 0.6069 0.2699 0.0125 -0.1740 0.1261 -0.0823 0.2153 0.0041 0.2473 17 O23 2pz -0.0014 -0.0749 0.3592 -0.0361 -0.1212 0.9610 1.2770 -1.7845 -0.0363 -4.2607 18 N1 1s 0.0026 -0.0885 0.1769 -0.0077 -0.0345 -0.0203 0.0107 -0.0213 -0.0008 0.0358 19 N1 2px -0.0020 0.2302 -0.4385 0.0149 0.1002 -0.0923 0.2447 0.1040 -0.4466 0.1056 20 N1 2px -0.0027 0.1895 -0.4165 0.0258 0.1289 -0.2814 0.7944 0.2625 -1.4971 0.1979 21 N1 2py -0.0032 0.3802 -0.7560 0.0383 0.1731 0.0057 -0.0753 0.4097 0.2609 -0.1964 22 N1 2py -0.0051 0.4883 -0.9304 0.0619 0.2940 -0.3036 -0.1383 1.2022 0.8728 -1.2999 23 N1 2pz -0.0028 0.3247 -0.6237 0.0371 0.1395 -0.0217 -0.2888 -0.3344 0.0008 0.1316 24 N1 2pz -0.0038 0.3656 -0.7635 0.0557 0.2462 -0.1613 -0.7705 -1.1048 0.0037 0.3346 25 N2 2py 0.0001 -0.0091 0.0015 0.0062 -0.0002 0.0827 -0.2548 0.1203 -0.2564 -0.1879 26 N2 2py -0.0004 0.0806 -0.1051 0.0086 0.0354 0.0910 -0.7733 0.3911 -0.8603 -0.8145 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1358 0.2646 0.3414 0.7413 0.9710 1.2084 1.2528 1.2811 1.2986 1 FE 2py 0.0222 0.0091 0.0333 -0.0262 -0.0056 -0.0048 -0.0001 -0.0026 0.0041 2 FE 2py 0.1628 0.0673 0.2459 -0.1971 -0.0425 -0.0363 -0.0006 -0.0200 0.0315 3 FE 2py 0.1016 0.0816 0.2197 0.1113 0.0040 0.0795 0.0009 0.0288 -0.0590 4 FE 2py -1.6705 -1.6225 -4.5302 -0.8270 0.4993 -0.4477 -0.0005 -0.0299 0.2154 5 FE 2py 2.5079 -0.8773 -1.8466 1.2164 -0.0999 0.3669 -0.0139 -0.5752 0.4424 6 FE 3d2- 0.0584 -0.1372 0.0162 0.1332 -0.7293 -0.3361 0.0015 0.1426 0.0649 7 FE 3d2- 0.0098 -0.1742 -0.0019 -0.4687 1.6239 0.7523 -0.0025 -0.3149 -0.2604 8 FE 3d2- -1.0656 4.9993 0.3558 -0.0819 -2.0216 0.0733 0.0322 1.9623 0.2011 9 FE 3d1- 0.0819 0.1160 -0.0072 0.2372 0.3597 -0.7201 -0.0036 -0.1346 0.0149 10 FE 3d1- -0.0491 0.0702 -0.0918 -0.8098 -0.8188 1.6747 0.0110 0.4202 -0.1420 11 FE 3d1- -0.0697 -3.0936 4.6611 1.6303 1.3127 -0.5878 -0.0289 -1.6900 -0.3398 12 FE 4f3- 0.0017 -0.0024 0.0006 0.0010 0.0007 -0.0002 0.0050 -0.0013 -0.0008 13 FE 4f2- 0.0020 0.0016 0.0065 0.0019 -0.0004 0.0049 -0.0003 -0.0012 -0.0016 14 FE 4f1- 0.0017 -0.0007 0.0061 0.0010 -0.0025 0.0089 0.0000 0.0020 0.0020 15 O23 2pz -0.2074 -0.1385 -0.2753 0.1059 -0.1390 -0.3593 0.0032 0.1402 -0.2368 16 O23 2pz -0.4896 -0.3698 -0.8898 0.0875 0.0751 -0.3889 -0.0089 -0.2994 0.5660 17 O23 2pz 1.9171 -3.7940 -0.5615 0.9552 1.2950 -0.0507 -0.0114 -1.1427 -0.9525 18 N1 1s 0.1605 -0.0081 -0.1369 -0.2187 0.0018 -0.0434 0.0007 0.0228 -0.0270 19 N1 2px -0.0379 -0.1410 -0.0107 0.7163 0.2591 0.3215 -1.3826 1.0599 -0.1201 20 N1 2px -0.6161 -2.3937 0.3978 -0.7282 0.6004 -0.1776 0.9756 -1.3714 -0.0232 21 N1 2py 0.0346 -0.0332 -0.1209 0.8603 0.1297 0.5410 0.7998 0.0949 1.2436 22 N1 2py -0.6675 -0.4898 0.0754 -1.9444 0.2660 -0.0568 -0.5611 0.1074 -1.3913 23 N1 2pz -0.1696 0.1608 -0.1783 0.8636 -0.2569 0.5210 -0.0068 -1.0920 -1.1121 24 N1 2pz -1.8888 1.6894 -1.4570 -1.7851 -0.2383 -0.1298 0.0184 1.5486 0.9130 25 N2 2py 0.0474 0.1054 -0.0514 -0.1901 -0.1601 -0.0042 -0.8307 -0.8288 0.7019 26 N2 2py 0.1910 1.8268 -0.3062 -0.3408 -0.3863 0.1228 0.6047 1.2121 -0.6588 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 uuu uu u2u uu 0.999985 0.999969 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.05 0.63 Integral section 0.00 0.00 Orbital transfm. 0.03 1.64 3-part. density 0.96 1.47 Integral section 0.19 0.39 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 13 12 8 12 Cond nr: 8.8 8.8 15. 8.8 CPU sec: 0.9 0.8 1.2 0.8 3.6 Case VJTIP Size: 18 12 13 12 Reduced: 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 6 10 10 10 Cond nr: .81E+05 .82E+04 .82E+04 .82E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 26 24 26 24 Cond nr: 34. 34. 48. 34. CPU sec: 0.8 0.6 2.2 0.6 4.1 Case AIVX Size: 52 48 52 48 Reduced: 26 24 26 24 Cond nr: .58E+05 .32E+05 .32E+05 .32E+05 CPU sec: 0.1 0.0 0.0 0.0 0.1 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 2 2 Cond nr: 1.0 1.0 .82E+04 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 2 2 Cond nr: 1.0 1.0 .82E+04 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 3 2 3 2 Cond nr: .42E+05 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.5 1.2 1.2 1.2 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.0 1.0 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.0 1.0 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 1.7 1.4 3.4 1.4 7.9 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 2990574 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.019254-0.048639-0.069103-0.226474-0.129104-0.103728-0.176051-0.584473-1.318317 0.010849 2 0.019032-0.048881-0.069425-0.226085-0.129328-0.103975-0.176166-0.584722-1.319549 0.002172 3 0.019019-0.048878-0.069453-0.226074-0.129308-0.103998-0.176181-0.584710-1.319584 0.000802 4 0.019038-0.048858-0.069436-0.226102-0.129299-0.103996-0.176171-0.584695-1.319518 0.000102 5 0.019036-0.048859-0.069438-0.226101-0.129299-0.103997-0.176172-0.584695-1.319523 0.000039 6 0.019037-0.048857-0.069438-0.226102-0.129298-0.103997-0.176172-0.584693-1.319521 0.000014 7 0.019037-0.048858-0.069438-0.226102-0.129298-0.103997-0.176172-0.584694-1.319521 0.000001 8 0.019037-0.048858-0.069438-0.226102-0.129298-0.103997-0.176172-0.584694-1.319521 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00542635 0.00458935 0.00467126 0.00435006 0.01903702 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM -0.00760906 -0.01699635 -0.00746140 -0.01679085 -0.04885766 ATVX -0.01998117 -0.01010385 -0.02975940 -0.00959346 -0.06943788 AIVX -0.05510380 -0.03976765 -0.09158070 -0.03965003 -0.22610219 VJAIP -0.02399834 -0.01623361 -0.01633064 -0.01498601 -0.07154859 VJAIM -0.01938591 -0.01326206 -0.01299521 -0.01210631 -0.05774949 BVATP -0.00700127 -0.00227339 -0.00662448 -0.00225716 -0.01815631 BVATM -0.01688603 -0.02598108 -0.01697333 -0.02600013 -0.08584056 BJATP -0.02310056 -0.01504089 -0.02960016 -0.01455303 -0.08229465 BJATM -0.02628406 -0.01665076 -0.03472020 -0.01622187 -0.09387689 BJAIP -0.16305328 -0.09355466 -0.09037771 -0.04977860 -0.39676425 BJAIM -0.03387256 -0.04745034 -0.05446743 -0.05213914 -0.18792946 Summed: -0.39084970 -0.29272530 -0.38621940 -0.24972652 -1.31952092 Reference energy: -303.5242133043 E2 (Non-variational): -1.3195209207 Shift correction: -0.0205517102 E2 (Variational): -1.3400726309 Total energy: -304.8642859352 Residual norm: 0.0000000729 Reference weight: 0.71176 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1734347518 One Inactive Excited: -0.3832367128 Two Inactive Excited: -0.7628494561 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.22304046 -0.00012148 0.00011890 -0.00000001 VJTU 1 Mu1.0002 In1.004 0.23738842 0.00006612 -0.00008233 -0.00000001 VJTU 1 Mu1.0003 In1.004 0.27225616 0.00027974 -0.00038144 -0.00000011 VJTU 1 Mu1.0004 In1.004 0.27703300 -0.00020894 0.00026625 -0.00000006 VJTU 1 Mu1.0005 In1.004 0.29397928 -0.00001564 0.00000912 0.00000000 VJTU 1 Mu1.0006 In1.004 0.29978863 -0.00334792 0.00392313 -0.00001313 VJTU 1 Mu1.0001 In1.005 0.20631980 0.00004476 -0.00004610 0.00000000 VJTU 1 Mu1.0002 In1.005 0.22066776 -0.00020140 0.00022325 -0.00000004 VJTU 1 Mu1.0003 In1.005 0.25553551 -0.00034369 0.00040095 -0.00000014 VJTU 1 Mu1.0004 In1.005 0.26031234 -0.00025111 0.00027408 -0.00000007 VJTU 1 Mu1.0005 In1.005 0.27725863 0.00041343 -0.00049417 -0.00000020 VJTU 1 Mu1.0006 In1.005 0.28306797 -0.00115537 0.00137569 -0.00000159 VJTU 1 Mu1.0001 In1.006 -0.35998556 -0.00004595 0.00003469 0.00000000 VJTU 1 Mu1.0002 In1.006 -0.34563760 0.00039212 0.00051153 0.00000020 VJTU 1 Mu1.0003 In1.006 -0.31076985 0.00113967 0.00149381 0.00000170 VJTU 1 Mu1.0004 In1.006 -0.30599302 0.00035290 0.00042455 0.00000015 VJTU 1 Mu1.0005 In1.006 -0.28904673 -0.00047410 -0.00051524 0.00000024 VJTU 1 Mu1.0006 In1.006 -0.28323739 -0.01444732 -0.01637553 0.00023658 VJTU 1 Mu1.0007 In1.006 -0.25640497 -0.01460912 -0.01587464 0.00023191 VJTU 1 Mu1.0008 In1.006 -0.24836965 0.00145653 0.00152067 0.00000221 VJTU 1 Mu1.0009 In1.006 -0.23505419 -0.00000980 0.00000144 0.00000000 VJTU 1 Mu1.0010 In1.006 -0.22153723 0.00132676 0.00128810 0.00000171 VJTU 1 Mu1.0011 In1.006 -0.08235684 0.00680863 0.00192951 0.00001314 VJTU 1 Mu1.0012 In1.006 -0.01995663 -0.00083672 -0.00009286 0.00000008 VJTU 1 Mu1.0013 In1.006 0.00687579 -0.00039807 0.00003197 -0.00000001 VJTU 1 Mu1.0001 In1.007 -0.41733589 -0.00025609 -0.00034542 0.00000009 VJTU 1 Mu1.0002 In1.007 -0.40298793 0.00026179 0.00028538 0.00000007 VJTU 1 Mu1.0003 In1.007 -0.36812019 0.00087507 0.00104224 0.00000091 VJTU 1 Mu1.0004 In1.007 -0.36334335 0.00108142 0.00129518 0.00000140 VJTU 1 Mu1.0005 In1.007 -0.34639707 -0.00121221 -0.00145910 0.00000177 VJTU 1 Mu1.0006 In1.007 -0.34058772 0.00525359 0.00638043 0.00003352 VJTU 1 Mu1.0007 In1.007 -0.31375530 0.00310419 0.00369760 0.00001148 VJTU 1 Mu1.0008 In1.007 -0.30571998 0.03309399 0.03928638 0.00130014 VJTU 1 Mu1.0009 In1.007 -0.29240453 -0.00013788 -0.00015370 0.00000002 VJTU 1 Mu1.0010 In1.007 -0.27888756 0.03004142 0.03447783 0.00103576 VJTU 1 Mu1.0011 In1.007 -0.13970717 -0.00013228 0.00032884 -0.00000004 VJTU 1 Mu1.0012 In1.007 -0.07730697 0.02262972 0.00903111 0.00020437 VJTU 1 Mu1.0013 In1.007 -0.05047454 0.00010963 0.00221822 0.00000024 VJTU 1 Mu1.0001 In1.008 -0.50708493 0.00005063 0.00004598 0.00000000 VJTU 1 Mu1.0002 In1.008 -0.49273696 -0.00000673 0.00001078 0.00000000 VJTU 1 Mu1.0003 In1.008 -0.45786922 0.00013112 0.00022299 0.00000003 VJTU 1 Mu1.0004 In1.008 -0.45309239 -0.00024466 -0.00032004 0.00000008 VJTU 1 Mu1.0005 In1.008 -0.43614610 0.00033186 0.00042604 0.00000014 VJTU 1 Mu1.0006 In1.008 -0.43033676 0.00098584 0.00061762 0.00000061 VJTU 1 Mu1.0007 In1.008 -0.40350434 0.00074492 0.00032716 0.00000024 VJTU 1 Mu1.0008 In1.008 -0.39546902 -0.00140714 -0.00163535 0.00000230 VJTU 1 Mu1.0009 In1.008 -0.38215356 0.00001049 0.00000941 0.00000000 VJTU 1 Mu1.0010 In1.008 -0.36863659 -0.00122037 -0.00137864 0.00000168 VJTU 1 Mu1.0011 In1.008 -0.22945621 -0.00045633 0.00007495 -0.00000003 VJTU 1 Mu1.0012 In1.008 -0.16705600 -0.00042118 -0.00016584 0.00000007 VJTU 1 Mu1.0013 In1.008 -0.14022358 0.00035687 0.00016519 0.00000006 VJTU 1 Mu1.0001 In1.009 -0.53336864 -0.00024567 -0.00028027 0.00000007 VJTU 1 Mu1.0002 In1.009 -0.51902068 0.00008332 0.00012255 0.00000001 VJTU 1 Mu1.0003 In1.009 -0.48415293 0.00074123 0.00085896 0.00000064 VJTU 1 Mu1.0004 In1.009 -0.47937610 0.00100062 0.00119671 0.00000120 VJTU 1 Mu1.0005 In1.009 -0.46242982 -0.00100517 -0.00121750 0.00000122 VJTU 1 Mu1.0006 In1.009 -0.45662047 0.00544588 0.00669579 0.00003646 VJTU 1 Mu1.0007 In1.009 -0.42978805 0.00323017 0.00395506 0.00001278 VJTU 1 Mu1.0008 In1.009 -0.42175273 0.02719319 0.03377341 0.00091841 VJTU 1 Mu1.0009 In1.009 -0.40843727 -0.00017804 -0.00021949 0.00000004 VJTU 1 Mu1.0010 In1.009 -0.39492031 0.02470341 0.03059685 0.00075585 VJTU 1 Mu1.0011 In1.009 -0.25573992 -0.00025605 0.00049650 -0.00000013 VJTU 1 Mu1.0012 In1.009 -0.19333972 0.00155054 -0.00371096 -0.00000575 VJTU 1 Mu1.0013 In1.009 -0.16650729 -0.01529175 -0.00953745 0.00014584 VJTU 1 Mu1.0001 In1.010 -0.58098993 -0.00006584 -0.00008926 0.00000001 VJTU 1 Mu1.0002 In1.010 -0.56664197 0.00012624 0.00018597 0.00000002 VJTU 1 Mu1.0003 In1.010 -0.53177423 -0.00025094 -0.00029292 0.00000007 VJTU 1 Mu1.0004 In1.010 -0.52699739 -0.00043790 -0.00053181 0.00000023 VJTU 1 Mu1.0005 In1.010 -0.51005111 0.00033713 0.00041180 0.00000014 VJTU 1 Mu1.0006 In1.010 -0.50424177 -0.00060428 -0.00070995 0.00000043 VJTU 1 Mu1.0007 In1.010 -0.47740934 -0.00000689 0.00000373 0.00000000 VJTU 1 Mu1.0008 In1.010 -0.46937402 -0.00632148 -0.00771125 0.00004875 VJTU 1 Mu1.0009 In1.010 -0.45605857 0.00003515 0.00003167 0.00000000 VJTU 1 Mu1.0010 In1.010 -0.44254160 -0.00580933 -0.00712936 0.00004142 VJTU 1 Mu1.0011 In1.010 -0.30336121 -0.00031464 -0.00039629 0.00000012 VJTU 1 Mu1.0012 In1.010 -0.24096101 -0.01968043 -0.02238434 0.00044053 VJTU 1 Mu1.0013 In1.010 -0.21412859 -0.01448532 -0.01899096 0.00027509 VJTU 2 Mu2.0001 In2.002 0.18336326 0.00053469 -0.00052855 -0.00000028 VJTU 2 Mu2.0002 In2.002 0.23759316 -0.00027965 0.00030183 -0.00000008 VJTU 2 Mu2.0003 In2.002 0.24576347 -0.00280305 0.00320664 -0.00000899 VJTU 2 Mu2.0004 In2.002 0.25430209 0.00062595 -0.00072214 -0.00000045 VJTU 2 Mu2.0005 In2.002 0.27246090 0.00062539 -0.00075033 -0.00000047 VJTU 2 Mu2.0006 In2.002 0.27259589 -0.00286204 0.00337547 -0.00000966 VJTU 2 Mu2.0007 In2.002 0.29158570 -0.00036726 0.00041718 -0.00000015 VJTU 2 Mu2.0001 In2.003 -0.44335127 -0.00147872 -0.00184811 0.00000273 VJTU 2 Mu2.0002 In2.003 -0.38912137 0.00086349 0.00105413 0.00000091 VJTU 2 Mu2.0003 In2.003 -0.38095106 0.01387694 0.01723827 0.00023921 VJTU 2 Mu2.0004 In2.003 -0.37241244 -0.00179867 -0.00220460 0.00000397 VJTU 2 Mu2.0005 In2.003 -0.35425363 -0.00135537 -0.00166801 0.00000226 VJTU 2 Mu2.0006 In2.003 -0.35411864 0.01360825 0.01663655 0.00022639 VJTU 2 Mu2.0007 In2.003 -0.33512883 0.00116699 0.00138845 0.00000162 VJTU 2 Mu2.0008 In2.003 -0.31001224 0.02910780 0.03486009 0.00101470 VJTU 2 Mu2.0009 In2.003 -0.30026109 0.00007299 0.00003839 0.00000000 VJTU 2 Mu2.0010 In2.003 -0.28317981 0.02567665 0.02983005 0.00076594 VJTU 2 Mu2.0011 In2.003 -0.12584061 0.00157539 0.00224151 0.00000353 VJTU 2 Mu2.0012 In2.003 -0.07184807 -0.00085379 0.00220221 -0.00000188 VJTU 2 Mu2.0001 In2.004 -0.55522950 -0.00101999 -0.00119172 0.00000122 VJTU 2 Mu2.0002 In2.004 -0.50099960 0.00063256 0.00075406 0.00000048 VJTU 2 Mu2.0003 In2.004 -0.49282929 -0.00975273 -0.01188457 0.00011591 VJTU 2 Mu2.0004 In2.004 -0.48429067 -0.00162364 -0.00197848 0.00000321 VJTU 2 Mu2.0005 In2.004 -0.46613186 -0.00146245 -0.00176151 0.00000258 VJTU 2 Mu2.0006 In2.004 -0.46599687 -0.00689421 -0.00842876 0.00005811 VJTU 2 Mu2.0007 In2.004 -0.44700706 0.00131885 0.00163048 0.00000215 VJTU 2 Mu2.0008 In2.004 -0.42189047 0.02516710 0.03162933 0.00079602 VJTU 2 Mu2.0009 In2.004 -0.41213932 0.00022640 0.00029258 0.00000007 VJTU 2 Mu2.0010 In2.004 -0.39505804 0.02190699 0.02743500 0.00060102 VJTU 2 Mu2.0011 In2.004 -0.23771884 0.00093338 -0.00104180 -0.00000097 VJTU 2 Mu2.0012 In2.004 -0.18372630 -0.00153757 0.00348234 -0.00000535 VJTU 2 Mu2.0001 In2.005 -0.60286093 -0.00079485 -0.00092753 0.00000074 VJTU 2 Mu2.0002 In2.005 -0.54863103 0.00050025 0.00059262 0.00000030 VJTU 2 Mu2.0003 In2.005 -0.54046072 0.02000947 0.02406657 0.00048156 VJTU 2 Mu2.0004 In2.005 -0.53192210 -0.00043622 -0.00051917 0.00000023 VJTU 2 Mu2.0005 In2.005 -0.51376329 -0.00017279 -0.00023314 0.00000004 VJTU 2 Mu2.0006 In2.005 -0.51362830 0.01822859 0.02211630 0.00040315 VJTU 2 Mu2.0007 In2.005 -0.49463849 0.00048483 0.00058958 0.00000029 VJTU 2 Mu2.0008 In2.005 -0.46952189 0.00642404 0.00797897 0.00005126 VJTU 2 Mu2.0009 In2.005 -0.45977075 -0.00006639 -0.00006834 0.00000000 VJTU 2 Mu2.0010 In2.005 -0.44268947 0.00577737 0.00718124 0.00004149 VJTU 2 Mu2.0011 In2.005 -0.28535027 0.00106143 0.00515432 0.00000547 VJTU 2 Mu2.0012 In2.005 -0.23135773 0.00006075 0.00304230 0.00000018 VJTU 2 Mu2.0001 In2.006 -0.63534283 0.00012727 0.00016754 0.00000002 VJTU 2 Mu2.0002 In2.006 -0.58111294 0.00025830 0.00033512 0.00000009 VJTU 2 Mu2.0003 In2.006 -0.57294263 -0.00186562 -0.00225183 0.00000420 VJTU 2 Mu2.0004 In2.006 -0.56440401 -0.00005257 -0.00006860 0.00000000 VJTU 2 Mu2.0005 In2.006 -0.54624519 0.00001496 0.00002811 0.00000000 VJTU 2 Mu2.0006 In2.006 -0.54611021 -0.00137976 -0.00163790 0.00000226 VJTU 2 Mu2.0007 In2.006 -0.52712040 -0.00000014 0.00000488 0.00000000 VJTU 2 Mu2.0008 In2.006 -0.50200380 0.00020026 0.00025727 0.00000005 VJTU 2 Mu2.0009 In2.006 -0.49225265 0.00003551 0.00004387 0.00000000 VJTU 2 Mu2.0010 In2.006 -0.47517138 0.00018914 0.00025097 0.00000005 VJTU 2 Mu2.0011 In2.006 -0.31783218 -0.00043213 -0.00071672 0.00000031 VJTU 2 Mu2.0012 In2.006 -0.26383964 0.00009783 0.00000583 0.00000000 VJTU 3 Mu3.0001 In3.004 -0.41940050 0.00835145 0.01048940 0.00008760 VJTU 3 Mu3.0002 In3.004 -0.39883973 -0.00059993 -0.00078836 0.00000047 VJTU 3 Mu3.0003 In3.004 -0.39256807 0.00740374 0.00915793 0.00006780 VJTU 3 Mu3.0004 In3.004 -0.38792623 0.00054343 0.00070496 0.00000038 VJTU 3 Mu3.0005 In3.004 -0.36633295 -0.00007428 -0.00011894 0.00000001 VJTU 3 Mu3.0006 In3.004 -0.33016787 0.00206008 0.00251943 0.00000519 VJTU 3 Mu3.0007 In3.004 -0.13791994 0.00009436 0.00079753 0.00000008 VJTU 3 Mu3.0008 In3.004 -0.10305220 0.00027716 -0.00007123 -0.00000002 VJTU 3 Mu3.0001 In3.005 -0.50760602 -0.00101112 -0.00115731 0.00000117 VJTU 3 Mu3.0002 In3.005 -0.48704525 -0.00071785 -0.00085488 0.00000061 VJTU 3 Mu3.0003 In3.005 -0.48077360 -0.00013640 -0.00015005 0.00000002 VJTU 3 Mu3.0004 In3.005 -0.47613175 0.00072308 0.00083121 0.00000060 VJTU 3 Mu3.0005 In3.005 -0.45453848 0.00066515 0.00078635 0.00000052 VJTU 3 Mu3.0006 In3.005 -0.41837339 0.02997886 0.03640492 0.00109138 VJTU 3 Mu3.0007 In3.005 -0.22612546 -0.00067797 -0.00137058 0.00000093 VJTU 3 Mu3.0008 In3.005 -0.19125772 -0.00022680 -0.00448596 0.00000102 VJTU 3 Mu3.0001 In3.006 -0.51984085 0.00281119 0.00335142 0.00000942 VJTU 3 Mu3.0002 In3.006 -0.49928009 0.00137489 0.00164790 0.00000227 VJTU 3 Mu3.0003 In3.006 -0.49300843 0.00123614 0.00153832 0.00000190 VJTU 3 Mu3.0004 In3.006 -0.48836659 -0.00135654 -0.00162127 0.00000220 VJTU 3 Mu3.0005 In3.006 -0.46677331 -0.00155810 -0.00190751 0.00000297 VJTU 3 Mu3.0006 In3.006 -0.43060823 -0.04667041 -0.05761488 0.00268891 VJTU 3 Mu3.0007 In3.006 -0.23836030 0.00130336 0.00310206 0.00000404 VJTU 3 Mu3.0008 In3.006 -0.20349255 0.00058257 0.00879449 0.00000512 VJTU 3 Mu3.0001 In3.007 -0.54415055 0.01811462 0.02190318 0.00039677 VJTU 3 Mu3.0002 In3.007 -0.52358978 -0.00076302 -0.00092291 0.00000070 VJTU 3 Mu3.0003 In3.007 -0.51731813 0.01740930 0.02117000 0.00036855 VJTU 3 Mu3.0004 In3.007 -0.51267628 0.00058942 0.00071095 0.00000042 VJTU 3 Mu3.0005 In3.007 -0.49108301 0.00076955 0.00099492 0.00000077 VJTU 3 Mu3.0006 In3.007 -0.45491792 0.00120872 0.00159755 0.00000193 VJTU 3 Mu3.0007 In3.007 -0.26266999 0.00002793 0.00308450 0.00000009 VJTU 3 Mu3.0008 In3.007 -0.22780225 0.00042027 -0.00003003 -0.00000001 VJTU 4 Mu4.0001 In4.002 -0.55246900 0.00027440 0.00028359 0.00000008 VJTU 4 Mu4.0002 In4.002 -0.52609889 -0.00075934 -0.00093450 0.00000071 VJTU 4 Mu4.0003 In4.002 -0.49847646 0.00116782 0.00137336 0.00000160 VJTU 4 Mu4.0004 In4.002 -0.49123114 -0.00080095 -0.00093757 0.00000075 VJTU 4 Mu4.0005 In4.002 -0.49006879 0.00925007 0.01191859 0.00011025 VJTU 4 Mu4.0006 In4.002 -0.46323637 0.00710345 0.00931936 0.00006620 VJTU 4 Mu4.0007 In4.002 -0.45516006 -0.00045257 -0.00049976 0.00000023 VJTU 4 Mu4.0008 In4.002 -0.43607625 -0.01719597 -0.02062692 0.00035470 VJTU 4 Mu4.0009 In4.002 -0.42029232 0.00013027 0.00010101 0.00000001 VJTU 4 Mu4.0010 In4.002 -0.40924383 -0.01511155 -0.01810093 0.00027353 VJTU 4 Mu4.0011 In4.002 -0.26281813 -0.00011302 0.00052074 -0.00000006 VJTU 4 Mu4.0012 In4.002 -0.19187930 0.00056921 -0.00252196 -0.00000144 VJTU 4 Mu4.0001 In4.003 -0.56506296 0.00130732 0.00147692 0.00000193 VJTU 4 Mu4.0002 In4.003 -0.53869285 -0.00175094 -0.00211422 0.00000370 VJTU 4 Mu4.0003 In4.003 -0.51107042 0.00278943 0.00331806 0.00000926 VJTU 4 Mu4.0004 In4.003 -0.50382511 -0.00208061 -0.00249688 0.00000520 VJTU 4 Mu4.0005 In4.003 -0.50266275 0.00515029 0.00637600 0.00003284 VJTU 4 Mu4.0006 In4.003 -0.47583033 0.00198328 0.00256945 0.00000510 VJTU 4 Mu4.0007 In4.003 -0.46775402 -0.00174168 -0.00211238 0.00000368 VJTU 4 Mu4.0008 In4.003 -0.44867021 -0.03998220 -0.04927721 0.00197021 VJTU 4 Mu4.0009 In4.003 -0.43288628 0.00053207 0.00064966 0.00000035 VJTU 4 Mu4.0010 In4.003 -0.42183779 -0.03538243 -0.04361767 0.00154330 VJTU 4 Mu4.0011 In4.003 -0.27541209 -0.00141477 -0.00308023 0.00000436 VJTU 4 Mu4.0012 In4.003 -0.20447327 0.00206677 -0.00681167 -0.00001408 VJTIM 1 Mu1.0001 In1.007 In1.006 -0.15967787 0.00032372 0.00046568 0.00000015 VJTIM 1 Mu1.0002 In1.007 In1.006 -0.13911710 0.00027059 0.00020586 0.00000006 VJTIM 1 Mu1.0003 In1.007 In1.006 -0.13284544 -0.00308948 -0.00215045 0.00000664 VJTIM 1 Mu1.0004 In1.007 In1.006 -0.12820360 -0.00036534 -0.00027318 0.00000010 VJTIM 1 Mu1.0005 In1.007 In1.006 -0.10660329 -0.00321182 -0.00202500 0.00000650 VJTIM 1 Mu1.0006 In1.007 In1.006 -0.07044524 -0.00064257 -0.00027125 0.00000017 VJTIM 1 Mu1.0001 In1.008 In1.006 -0.24942690 -0.00003688 -0.00004873 0.00000000 VJTIM 1 Mu1.0002 In1.008 In1.006 -0.22886613 0.00002437 0.00000661 0.00000000 VJTIM 1 Mu1.0003 In1.008 In1.006 -0.22259448 0.00010093 0.00010356 0.00000001 VJTIM 1 Mu1.0004 In1.008 In1.006 -0.21795263 0.00016875 0.00013073 0.00000002 VJTIM 1 Mu1.0005 In1.008 In1.006 -0.19635233 0.00010738 0.00011173 0.00000001 VJTIM 1 Mu1.0006 In1.008 In1.006 -0.16019427 -0.00021732 -0.00015248 0.00000003 VJTIM 1 Mu1.0001 In1.008 In1.007 -0.30677723 -0.00037270 -0.00029206 0.00000011 VJTIM 1 Mu1.0002 In1.008 In1.007 -0.28621647 0.00017519 0.00018464 0.00000003 VJTIM 1 Mu1.0003 In1.008 In1.007 -0.27994481 -0.00020325 -0.00021647 0.00000004 VJTIM 1 Mu1.0004 In1.008 In1.007 -0.27530296 -0.00002257 -0.00010005 0.00000000 VJTIM 1 Mu1.0005 In1.008 In1.007 -0.25370266 -0.00040667 -0.00054618 0.00000022 VJTIM 1 Mu1.0006 In1.008 In1.007 -0.21754460 -0.00014201 -0.00018366 0.00000003 VJTIM 1 Mu1.0001 In1.009 In1.005 0.29059475 0.00008951 -0.00015116 -0.00000001 VJTIM 1 Mu1.0001 In1.009 In1.006 -0.27571061 0.00297902 0.00305179 0.00000909 VJTIM 1 Mu1.0002 In1.009 In1.006 -0.25514985 -0.00008871 -0.00006851 0.00000001 VJTIM 1 Mu1.0003 In1.009 In1.006 -0.24887819 -0.00116152 -0.00142238 0.00000165 VJTIM 1 Mu1.0004 In1.009 In1.006 -0.24423635 0.00079909 0.00083241 0.00000067 VJTIM 1 Mu1.0005 In1.009 In1.006 -0.22263604 -0.00233081 -0.00247354 0.00000577 VJTIM 1 Mu1.0006 In1.009 In1.006 -0.18647799 0.00100502 0.00092254 0.00000093 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.33306095 0.00054340 0.00063898 0.00000035 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.31250018 -0.00016140 -0.00015373 0.00000002 VJTIM 1 Mu1.0003 In1.009 In1.007 -0.30622852 0.00023305 0.00025784 0.00000006 VJTIM 1 Mu1.0004 In1.009 In1.007 -0.30158668 0.00077895 0.00086306 0.00000067 VJTIM 1 Mu1.0005 In1.009 In1.007 -0.27998637 -0.00003689 -0.00003494 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.007 -0.24382832 0.00470304 0.00445774 0.00002096 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.42280998 -0.00056853 -0.00055948 0.00000032 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.40224921 0.00004990 0.00005762 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 -0.39597756 0.00029006 0.00029625 0.00000009 VJTIM 1 Mu1.0004 In1.009 In1.008 -0.39133571 -0.00035096 -0.00041712 0.00000015 VJTIM 1 Mu1.0005 In1.009 In1.008 -0.36973541 0.00021408 0.00031355 0.00000007 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.33357735 -0.00052958 -0.00062132 0.00000033 VJTIM 1 Mu1.0001 In1.010 In1.004 0.25969411 -0.00002008 0.00011065 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.004 0.28025488 0.00002647 -0.00003074 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.004 0.28652653 0.00027636 -0.00012263 -0.00000003 VJTIM 1 Mu1.0004 In1.010 In1.004 0.29116838 0.00052564 -0.00051902 -0.00000027 VJTIM 1 Mu1.0001 In1.010 In1.005 0.24297346 -0.00009974 0.00008299 -0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.005 0.26353422 0.00003327 -0.00003742 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.005 0.26980588 0.00002970 -0.00005816 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.005 0.27444772 -0.00060745 0.00061912 -0.00000038 VJTIM 1 Mu1.0005 In1.010 In1.005 0.29604803 -0.00001261 0.00001385 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.32333191 0.00159561 0.00123800 0.00000198 VJTIM 1 Mu1.0002 In1.010 In1.006 -0.30277114 -0.00006888 -0.00006783 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.006 -0.29649948 0.00290393 0.00262062 0.00000761 VJTIM 1 Mu1.0004 In1.010 In1.006 -0.29185764 0.00127585 0.00130930 0.00000167 VJTIM 1 Mu1.0005 In1.010 In1.006 -0.27025733 0.00063992 0.00073459 0.00000047 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.23409928 0.00191570 0.00190021 0.00000364 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.38068224 0.00092797 0.00098756 0.00000092 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.36012147 -0.00013006 -0.00014236 0.00000002 VJTIM 1 Mu1.0003 In1.010 In1.007 -0.35384982 0.00070827 0.00078055 0.00000055 VJTIM 1 Mu1.0004 In1.010 In1.007 -0.34920797 0.00114458 0.00123885 0.00000142 VJTIM 1 Mu1.0005 In1.010 In1.007 -0.32760766 0.00009126 0.00010315 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.007 -0.29144961 0.00407857 0.00361667 0.00001475 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.47043127 0.00009949 0.00009059 0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.44987051 0.00000884 0.00000073 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.44359885 -0.00043056 -0.00035228 0.00000015 VJTIM 1 Mu1.0004 In1.010 In1.008 -0.43895700 -0.00056293 -0.00057173 0.00000032 VJTIM 1 Mu1.0005 In1.010 In1.008 -0.41735670 -0.00004612 -0.00007200 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.008 -0.38119865 -0.00093322 -0.00100748 0.00000094 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.49671499 -0.00032754 -0.00017626 0.00000006 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.47615422 -0.00015758 -0.00019107 0.00000003 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.46988256 -0.00037234 -0.00022848 0.00000009 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.46524072 -0.00004466 -0.00006860 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.44364041 0.00004921 0.00006635 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.40748236 0.00413679 0.00363108 0.00001502 VJTIM 1 Mu1.0001 In2.004 In2.002 0.28565929 -0.00005961 0.00005897 0.00000000 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.34105524 -0.00059635 -0.00063293 0.00000038 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.32049448 0.00348837 0.00398167 0.00001389 VJTIM 1 Mu1.0003 In2.004 In2.003 -0.31422282 -0.00053063 -0.00052986 0.00000028 VJTIM 1 Mu1.0004 In2.004 In2.003 -0.30958097 -0.00322191 -0.00329049 0.00001060 VJTIM 1 Mu1.0005 In2.004 In2.003 -0.28798067 -0.00009729 -0.00012704 0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 -0.25182261 -0.00104222 -0.00111447 0.00000116 VJTIM 1 Mu1.0001 In2.005 In2.002 0.23802786 -0.00011612 0.00009093 -0.00000001 VJTIM 1 Mu1.0002 In2.005 In2.002 0.25858862 0.00087906 -0.00097546 -0.00000086 VJTIM 1 Mu1.0003 In2.005 In2.002 0.26486028 0.00002898 -0.00003306 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.002 0.26950212 -0.00081076 0.00093723 -0.00000076 VJTIM 1 Mu1.0005 In2.005 In2.002 0.29110243 -0.00000807 0.00000771 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.38868667 0.00083610 0.00082623 0.00000069 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.36812590 -0.00286742 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0.23237837 -0.00002458 0.00003933 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.002 0.23702022 0.00087744 -0.00082641 -0.00000073 VJTIM 1 Mu1.0005 In2.006 In2.002 0.25862052 -0.00001165 0.00000955 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.002 0.29477858 0.00108194 -0.00115668 -0.00000125 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.42116858 -0.00181658 -0.00184503 0.00000335 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.40060781 0.00032674 0.00034978 0.00000011 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.39433616 -0.00096208 -0.00097770 0.00000094 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.38969431 -0.00212444 -0.00224256 0.00000476 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.36809400 0.00000060 0.00000128 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.33193595 -0.00290038 -0.00325013 0.00000943 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.53304681 0.00005482 0.00001646 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.51248604 0.00022461 0.00024250 0.00000005 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.50621439 -0.00006506 -0.00007587 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.50157254 -0.00032697 -0.00029242 0.00000010 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.47997223 -0.00001527 -0.00002184 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.44381418 -0.00016915 -0.00016555 0.00000003 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.58067824 0.00041381 0.00035235 0.00000015 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.56011747 0.00007824 0.00008855 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.55384582 0.00019202 0.00016753 0.00000003 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.54920397 0.00048936 0.00052608 0.00000026 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.52760366 -0.00000672 -0.00000969 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.49144561 0.00081843 0.00091784 0.00000075 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.38225926 0.00081497 0.00088455 0.00000072 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.36169849 0.00010653 0.00013264 0.00000001 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.35542684 -0.00069272 -0.00092530 0.00000064 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.35078499 -0.00003031 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In3.005 -0.42962504 -0.00005431 -0.00012061 0.00000001 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.39346699 0.00156104 0.00051286 0.00000080 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41880379 -0.00007553 -0.00008866 0.00000001 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.39824302 0.00000579 -0.00005245 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.39197137 0.00006380 0.00007883 0.00000001 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.38732952 -0.00001741 -0.00003770 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.36572922 0.00004449 0.00005302 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.32957116 0.00003329 0.00005463 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.50700931 -0.00226982 -0.00225534 0.00000512 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.48644855 -0.00024790 -0.00016984 0.00000004 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.48017689 0.00125789 0.00170260 0.00000214 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.47553504 -0.00005774 -0.00006896 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.45393474 0.00113474 0.00105418 0.00000120 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.41777668 -0.00008883 -0.00007145 0.00000001 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.51924415 0.00210005 0.00271265 0.00000570 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.49868338 -0.00010023 -0.00006839 0.00000001 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.49241172 -0.00304389 -0.00312310 0.00000951 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.48776988 -0.00016284 -0.00017634 0.00000003 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.46616957 -0.00255700 -0.00253538 0.00000648 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.43001152 -0.00014880 -0.00018481 0.00000003 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.48786622 0.00004166 0.00001203 0.00000000 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.46730546 -0.00092379 -0.00093447 0.00000086 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.46103380 0.00017656 0.00017588 0.00000003 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.45639195 0.00156625 0.00166871 0.00000261 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.43479165 -0.00018322 -0.00021332 0.00000004 VJTIM 1 Mu1.0006 In4.003 In4.002 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Mu2.0001 In2.003 In1.006 -0.20821151 -0.00137998 -0.00118568 0.00000164 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.18184102 -0.00165292 -0.00156761 0.00000259 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.15421897 -0.00237433 -0.00183951 0.00000437 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.14696701 0.00012470 0.00008990 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.14581131 0.00015432 0.00014658 0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.11897888 -0.00035291 -0.00025796 0.00000009 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.11090220 0.00265229 0.00171564 0.00000455 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.09181877 0.00018909 0.00012121 0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.07602818 -0.00022054 -0.00010654 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.06498634 0.00012258 0.00004268 0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.26556184 0.00013825 0.00014667 0.00000002 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.23919136 0.00055586 0.00058987 0.00000033 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.21156930 0.00016967 0.00015663 0.00000003 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.20431734 -0.00329605 -0.00323053 0.00001065 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.20316164 -0.00079586 -0.00095894 0.00000076 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.17632922 0.00231195 0.00188111 0.00000435 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.16825253 -0.00085816 -0.00074675 0.00000064 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.14916910 -0.00028920 -0.00060069 0.00000017 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.13337851 -0.00514082 -0.00376683 0.00001936 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.12233667 0.00473988 0.00306554 0.00001453 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.35531088 0.00039568 0.00033959 0.00000013 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.32894039 0.00033228 0.00042940 0.00000014 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.30131834 -0.00002551 0.00000288 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.29406637 -0.00002274 -0.00000883 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.29291067 0.00006295 0.00001125 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.26607825 -0.00006625 0.00000370 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.25800156 -0.00032787 -0.00043616 0.00000014 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.23891813 0.00007860 0.00005152 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.22312755 0.00022111 0.00024154 0.00000005 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.21208571 -0.00011746 -0.00015055 0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.38159459 0.00089837 0.00089916 0.00000081 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.35522410 0.00066131 0.00078331 0.00000052 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.32760205 0.00072249 0.00076463 0.00000055 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.32035009 -0.00226477 -0.00265162 0.00000601 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.31919439 -0.00130152 -0.00124450 0.00000162 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.29236196 -0.00008274 0.00008881 -0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.28428528 -0.00101425 -0.00117363 0.00000119 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.26520185 -0.00576025 -0.00599091 0.00003451 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.24941126 -0.00431817 -0.00464617 0.00002006 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.23836942 0.00116171 0.00168293 0.00000196 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.42921588 0.00107558 0.00103508 0.00000111 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.40284540 0.00004253 0.00005776 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.37522334 0.00024686 0.00033693 0.00000008 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.36797138 0.00067943 0.00080839 0.00000055 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.36681568 -0.00046689 0.00004726 -0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.33998326 -0.00276340 -0.00240665 0.00000665 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.33190657 -0.00000485 0.00000744 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.31282314 -0.00416222 -0.00332999 0.00001386 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.29703255 0.00095334 0.00111322 0.00000106 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.28599072 -0.00542694 -0.00479264 0.00002601 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26293628 0.00014602 -0.00012715 -0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.004 0.28930676 0.00036041 -0.00041026 -0.00000015 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24621562 0.00009895 -0.00011785 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.005 0.27258611 0.00015314 -0.00016005 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.32008974 0.00178125 0.00183629 0.00000327 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.29371925 0.00082889 0.00097636 0.00000081 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.26609720 -0.00217494 -0.00218224 0.00000475 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.25884524 -0.00006392 -0.00003800 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.25768954 -0.00053483 -0.00059475 0.00000032 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.23085711 0.00099444 0.00101352 0.00000101 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.22278043 0.00194782 0.00202195 0.00000394 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.20369700 -0.00089326 -0.00084608 0.00000076 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.18790641 -0.00011939 -0.00012187 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.17686457 -0.00063416 -0.00058412 0.00000037 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37744007 -0.00107007 -0.00111833 0.00000120 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.35106959 -0.00050966 -0.00059050 0.00000030 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.32344753 0.00008719 0.00012193 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.31619557 0.00193155 0.00221200 0.00000427 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.31503987 0.00123618 0.00163891 0.00000203 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.28820745 -0.00385336 -0.00415185 0.00001600 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.28013076 -0.00064839 -0.00070393 0.00000046 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.26104733 -0.00188921 -0.00248194 0.00000469 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.24525674 -0.00452744 -0.00480275 0.00002174 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.23421490 0.00397692 0.00380853 0.00001515 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46718911 -0.00034570 -0.00034062 0.00000012 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.44081862 -0.00031181 -0.00033359 0.00000010 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.41319657 0.00037614 0.00033442 0.00000013 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.40594460 -0.00006512 -0.00006407 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.40478890 0.00016014 0.00019922 0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.37795648 -0.00026027 -0.00031217 0.00000008 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.36987979 -0.00016242 -0.00024249 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.35079636 0.00047124 0.00054994 0.00000026 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.33500578 0.00017260 0.00020595 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.32396394 0.00009066 0.00011257 0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.49347282 -0.00015347 -0.00016456 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.46710234 -0.00028558 -0.00033198 0.00000009 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.43948028 0.00045046 0.00047688 0.00000021 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43222832 0.00142905 0.00167709 0.00000240 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43107262 0.00141502 0.00154903 0.00000219 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.40424019 -0.00110294 -0.00145789 0.00000161 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.39616351 -0.00080984 -0.00095496 0.00000077 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.37708008 -0.00374110 -0.00399773 0.00001496 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.36128949 -0.00396054 -0.00461814 0.00001829 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.35024765 0.00220042 0.00297863 0.00000655 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.54109411 -0.00008079 -0.00004586 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.51472363 0.00018821 0.00019629 0.00000004 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.48710157 0.00003048 0.00009766 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.47984961 -0.00008765 -0.00011000 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.47869391 0.00076003 0.00037178 0.00000028 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.45186149 0.00055723 0.00020416 0.00000011 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.44378480 0.00004043 0.00004231 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.42470137 -0.00183445 -0.00089736 0.00000165 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.40891078 0.00105248 0.00123775 0.00000130 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.39786895 -0.00365183 -0.00305399 0.00001115 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21530485 -0.00027256 0.00016453 -0.00000004 VJTIM 2 Mu2.0002 In2.005 In1.004 0.24167533 -0.00043517 0.00047438 -0.00000021 VJTIM 2 Mu2.0003 In2.005 In1.004 0.26929739 -0.00023255 0.00015795 -0.00000004 VJTIM 2 Mu2.0004 In2.005 In1.004 0.27654935 0.00009126 -0.00010439 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.004 0.27770505 0.00054265 -0.00051455 -0.00000028 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19858419 -0.00026615 0.00023934 -0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.005 0.22495468 -0.00021821 0.00022581 -0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.005 0.25257673 0.00007013 -0.00003437 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.005 0.25982870 0.00113832 -0.00127538 -0.00000145 VJTIM 2 Mu2.0005 In2.005 In1.005 0.26098440 0.00101957 -0.00084904 -0.00000087 VJTIM 2 Mu2.0006 In2.005 In1.005 0.28781682 -0.00154038 0.00168238 -0.00000259 VJTIM 2 Mu2.0007 In2.005 In1.005 0.29589350 0.00008111 -0.00009106 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36772117 -0.00277250 -0.00286497 0.00000794 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.34135068 -0.00186078 -0.00226349 0.00000421 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.31372863 -0.00151644 -0.00151830 0.00000230 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.30647667 -0.00004499 -0.00007896 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.30532097 0.00081469 0.00088901 0.00000072 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.27848854 -0.00162509 -0.00166413 0.00000270 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.27041186 0.00060054 0.00067627 0.00000041 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.25132843 0.00100516 0.00105953 0.00000106 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.23553784 -0.00005601 -0.00006037 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.22449600 0.00066419 0.00064570 0.00000043 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42507150 0.00163181 0.00161102 0.00000263 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.39870102 0.00084617 0.00100617 0.00000085 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.37107896 0.00023891 0.00029259 0.00000007 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.36382700 -0.00428594 -0.00504525 0.00002162 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.36267130 -0.00186919 -0.00253793 0.00000474 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.33583888 0.00608768 0.00641966 0.00003908 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.32776219 -0.00028550 -0.00032841 0.00000009 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.30867876 0.00023822 -0.00001048 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.29288817 -0.00108111 -0.00124790 0.00000135 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.28184633 0.00306889 0.00311250 0.00000955 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51482054 0.00021083 0.00024612 0.00000005 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.48845005 0.00003254 0.00013304 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.46082800 0.00039455 0.00033129 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.45357603 0.00014105 0.00019710 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.45242033 -0.00029996 -0.00030218 0.00000009 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.42558791 0.00048346 0.00046965 0.00000023 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.41751122 -0.00004341 -0.00007081 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.39842779 -0.00041130 -0.00045759 0.00000019 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.38263721 0.00005373 0.00006655 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.37159537 -0.00041764 -0.00046402 0.00000019 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.54110425 0.00025487 0.00030444 0.00000008 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.51473376 0.00088540 0.00099867 0.00000088 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.48711171 0.00027741 0.00031073 0.00000009 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.47985975 -0.00349429 -0.00405058 0.00001415 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.47870405 -0.00253750 -0.00253990 0.00000645 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.45187162 0.00200607 0.00263392 0.00000528 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.44379494 -0.00033021 -0.00039252 0.00000013 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.42471151 -0.00140506 -0.00135869 0.00000191 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.40892092 -0.00113073 -0.00131895 0.00000149 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.39787908 0.00164622 0.00207466 0.00000342 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58872554 0.00008814 0.00010427 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.56235506 -0.00009170 -0.00010973 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.53473300 -0.00006722 -0.00004974 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.52748104 0.00080962 0.00095408 0.00000077 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.52632534 -0.00063026 0.00016930 -0.00000011 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.49949292 -0.00063852 0.00007446 -0.00000005 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.49141623 0.00005606 0.00006194 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.47233280 0.00020564 0.00087776 0.00000018 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.45654221 0.00041861 0.00047217 0.00000020 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.44550038 -0.00120228 -0.00063957 0.00000077 VJTIM 2 Mu2.0001 In2.006 In1.004 0.18282294 -0.00010722 0.00009048 -0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.004 0.20919343 0.00004274 -0.00004191 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.23681548 0.00008411 -0.00007988 -0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.004 0.24406745 -0.00008080 0.00007210 -0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.004 0.24522315 0.00052385 -0.00046874 -0.00000025 VJTIM 2 Mu2.0006 In2.006 In1.004 0.27205557 -0.00120141 0.00124206 -0.00000149 VJTIM 2 Mu2.0007 In2.006 In1.004 0.28013225 0.00000408 -0.00000379 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.004 0.29921569 -0.00118681 0.00127205 -0.00000151 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16610228 -0.00014780 0.00009422 -0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.005 0.19247277 -0.00003630 0.00002338 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.22009483 -0.00004200 0.00003882 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.005 0.22734679 -0.00013241 0.00013075 -0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.005 0.22850249 0.00031764 -0.00030576 -0.00000010 VJTIM 2 Mu2.0006 In2.006 In1.005 0.25533491 -0.00038380 0.00037172 -0.00000014 VJTIM 2 Mu2.0007 In2.006 In1.005 0.26341160 -0.00001491 0.00001174 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.005 0.28249503 0.00103369 -0.00108125 -0.00000112 VJTIM 2 Mu2.0009 In2.006 In1.005 0.29828562 -0.00000075 0.00000212 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.40020308 -0.00007218 -0.00008525 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.37383259 0.00012875 0.00016476 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.34621054 0.00018180 0.00020230 0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.33895857 0.00008042 0.00006404 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.33780287 0.00054623 0.00056558 0.00000031 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.31097045 -0.00283098 -0.00303830 0.00000860 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.30289376 -0.00000047 0.00000435 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.28381033 -0.00242491 -0.00266543 0.00000646 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.26801975 -0.00001895 0.00000161 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.25697791 -0.00134293 -0.00143685 0.00000193 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.45755341 0.00187338 0.00178759 0.00000335 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.43118292 -0.00004793 -0.00005610 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.40356087 -0.00000231 0.00000861 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.39630891 0.00027646 0.00035287 0.00000010 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.39515320 -0.00097984 -0.00101450 0.00000099 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.36832078 0.00105003 0.00116902 0.00000123 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.36024410 0.00001262 0.00001523 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.34116066 -0.00203690 -0.00228263 0.00000465 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.32537008 -0.00003261 -0.00003608 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.31432824 -0.00140753 -0.00156486 0.00000220 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.54730244 0.00006105 0.00005594 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.52093196 -0.00002078 -0.00002556 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.49330990 -0.00008001 -0.00008376 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.48605794 0.00004463 0.00003482 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.48490224 -0.00058108 -0.00049416 0.00000029 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.45806982 0.00071655 0.00084782 0.00000061 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.44999313 0.00000320 0.00000400 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.43090970 0.00101135 0.00114699 0.00000116 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.41511911 0.00001646 0.00001683 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.40407728 0.00046164 0.00052122 0.00000024 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57358616 -0.00006719 -0.00003558 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.54721567 -0.00004630 -0.00006832 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.51959362 0.00007864 0.00005829 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.51234165 0.00025204 0.00029070 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.51118595 0.00018971 0.00016044 0.00000003 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.48435353 -0.00007244 -0.00014166 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.47627685 -0.00000807 -0.00001569 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.45719341 -0.00000308 0.00001651 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.44140283 -0.00001155 -0.00001411 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.43036099 -0.00008627 -0.00008438 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.62120745 0.00051222 0.00041336 0.00000021 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.59483696 -0.00001052 -0.00000131 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.56721491 0.00000654 0.00002013 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.55996295 -0.00005447 -0.00006016 0.00000000 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0.00011213 -0.00009486 -0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.005 0.25780938 -0.00004970 0.00004920 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.005 0.29268340 0.00007844 -0.00010331 -0.00000001 VJTIM 3 Mu3.0004 In3.005 In1.005 0.29745358 -0.00000150 0.00000534 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.32284432 -0.00000497 0.00003534 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.30849598 -0.00029449 -0.00029227 0.00000009 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.27362197 0.00369423 0.00389031 0.00001437 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.26885178 -0.00020309 -0.00023751 0.00000005 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.25190550 0.00065645 0.00065986 0.00000043 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.24609578 0.00219136 0.00223896 0.00000491 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.21926335 0.00254146 0.00277522 0.00000705 VJTIM 3 Mu3.0008 In3.005 In1.006 -0.21122176 -0.00066748 -0.00074238 0.00000050 VJTIM 3 Mu3.0009 In3.005 In1.006 -0.19791296 0.00159232 0.00154173 0.00000245 VJTIM 3 Mu3.0010 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0.00007803 0.00000001 VJTIM 3 Mu3.0002 In3.006 In1.010 -0.54173519 0.00009825 0.00007057 0.00000001 VJTIM 3 Mu3.0003 In3.006 In1.010 -0.50686117 0.00006522 0.00009350 0.00000001 VJTIM 3 Mu3.0004 In3.006 In1.010 -0.50209099 0.00022835 0.00025136 0.00000006 VJTIM 3 Mu3.0005 In3.006 In1.010 -0.48514471 -0.00053803 -0.00056436 0.00000030 VJTIM 3 Mu3.0006 In3.006 In1.010 -0.47933499 -0.00098402 -0.00061652 0.00000061 VJTIM 3 Mu3.0007 In3.006 In1.010 -0.45250256 0.00110151 0.00071946 0.00000079 VJTIM 3 Mu3.0008 In3.006 In1.010 -0.44446097 -0.00329777 -0.00200095 0.00000660 VJTIM 3 Mu3.0009 In3.006 In1.010 -0.43115217 -0.00013033 -0.00015194 0.00000002 VJTIM 3 Mu3.0010 In3.006 In1.010 -0.41762855 -0.00377243 -0.00250244 0.00000944 VJTIM 3 Mu3.0001 In3.007 In1.004 0.22363716 0.00008043 -0.00007266 -0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.004 0.23798551 -0.00032955 0.00040964 -0.00000013 VJTIM 3 Mu3.0003 In3.007 In1.004 0.27285952 0.00021254 -0.00022392 -0.00000005 VJTIM 3 Mu3.0004 In3.007 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0.00081365 0.00102683 0.00000084 VJTIM 3 Mu3.0009 In3.007 In1.007 -0.29180782 -0.00205056 -0.00229945 0.00000472 VJTIM 3 Mu3.0010 In3.007 In1.007 -0.27828420 -0.00208314 -0.00233108 0.00000486 VJTIM 3 Mu3.0001 In3.007 In1.008 -0.50648822 0.00001266 -0.00002722 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.008 -0.49213988 0.00002735 0.00004791 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.008 -0.45726586 0.00003203 0.00004571 0.00000000 VJTIM 3 Mu3.0004 In3.007 In1.008 -0.45249568 -0.00015785 -0.00012363 0.00000002 VJTIM 3 Mu3.0005 In3.007 In1.008 -0.43554939 -0.00005683 0.00001491 0.00000000 VJTIM 3 Mu3.0006 In3.007 In1.008 -0.42973967 0.00020739 0.00024211 0.00000005 VJTIM 3 Mu3.0007 In3.007 In1.008 -0.40290725 0.00027528 0.00034374 0.00000009 VJTIM 3 Mu3.0008 In3.007 In1.008 -0.39486566 0.00066831 0.00075674 0.00000051 VJTIM 3 Mu3.0009 In3.007 In1.008 -0.38155685 0.00102381 0.00119326 0.00000122 VJTIM 3 Mu3.0010 In3.007 In1.008 -0.36803323 -0.00083464 -0.00102307 0.00000085 VJTIM 3 Mu3.0001 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0.00000010 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.52640069 0.00000398 -0.00004971 0.00000000 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.50945440 -0.00165368 -0.00165208 0.00000273 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.50364468 -0.00241473 -0.00174536 0.00000421 VJTIM 3 Mu3.0007 In3.007 In1.010 -0.47681226 0.00254565 0.00212964 0.00000542 VJTIM 3 Mu3.0008 In3.007 In1.010 -0.46877066 -0.00099672 -0.00119094 0.00000119 VJTIM 3 Mu3.0009 In3.007 In1.010 -0.45546186 -0.00055639 -0.00065449 0.00000036 VJTIM 3 Mu3.0010 In3.007 In1.010 -0.44193824 -0.00122887 -0.00151052 0.00000186 VJTIM 3 Mu3.0001 In4.002 In2.002 0.23804173 0.00011202 -0.00010232 -0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.002 0.25239007 0.00015784 -0.00015123 -0.00000002 VJTIM 3 Mu3.0003 In4.002 In2.002 0.28726408 -0.00009023 0.00010304 -0.00000001 VJTIM 3 Mu3.0004 In4.002 In2.002 0.29203427 -0.00063983 0.00070536 -0.00000045 VJTIM 3 Mu3.0001 In4.002 In2.003 -0.38867280 -0.00062748 -0.00065292 0.00000041 VJTIM 3 Mu3.0002 In4.002 In2.003 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VJTIM 3 Mu3.0005 In4.002 In2.004 -0.42961221 0.00007579 0.00008437 0.00000001 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.42380249 0.00067123 0.00076637 0.00000051 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.39697006 -0.00052645 -0.00058121 0.00000031 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.38892847 0.00060051 0.00073500 0.00000044 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.37561966 0.00024016 0.00051348 0.00000012 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.36209605 0.00045779 0.00054608 0.00000025 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.54818246 -0.00055387 -0.00064684 0.00000036 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.53383412 -0.00036011 -0.00031418 0.00000011 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.49896010 0.00016789 0.00016019 0.00000003 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.49418992 0.00220152 0.00255380 0.00000562 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.47724364 -0.00172950 -0.00177712 0.00000307 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.47143391 -0.00077499 -0.00079796 0.00000062 VJTIM 3 Mu3.0007 In4.002 In2.005 -0.44460149 0.00090371 0.00100573 0.00000091 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.43655990 -0.00072026 -0.00082777 0.00000060 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.42325109 0.00059994 0.00085458 0.00000051 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.40972747 -0.00095788 -0.00115033 0.00000110 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.58066437 0.00012667 0.00010049 0.00000001 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.56631603 0.00013124 0.00013142 0.00000002 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.53144201 -0.00010440 -0.00012880 0.00000001 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.52667183 -0.00024684 -0.00023140 0.00000006 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.50972554 0.00217553 0.00226420 0.00000493 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.50391582 0.00215049 0.00225254 0.00000484 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.47708340 -0.00133333 -0.00143938 0.00000192 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.46904180 0.00189415 0.00221301 0.00000419 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.45573300 -0.00013148 -0.00015376 0.00000002 VJTIM 3 Mu3.0010 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0.00000113 VJTIM 3 Mu3.0008 In4.003 In2.003 -0.28964420 -0.00036401 -0.00041445 0.00000015 VJTIM 3 Mu3.0009 In4.003 In2.003 -0.27633540 -0.00149063 -0.00096052 0.00000143 VJTIM 3 Mu3.0010 In4.003 In2.003 -0.26281178 0.00042241 0.00047541 0.00000020 VJTIM 3 Mu3.0001 In4.003 In2.004 -0.51314500 0.00055049 0.00049353 0.00000027 VJTIM 3 Mu3.0002 In4.003 In2.004 -0.49879665 -0.00004778 -0.00001261 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.004 -0.46392264 -0.00001411 -0.00000667 0.00000000 VJTIM 3 Mu3.0004 In4.003 In2.004 -0.45915245 -0.00259013 -0.00278681 0.00000722 VJTIM 3 Mu3.0005 In4.003 In2.004 -0.44220617 0.00204634 0.00218252 0.00000447 VJTIM 3 Mu3.0006 In4.003 In2.004 -0.43639645 0.00040581 0.00045506 0.00000018 VJTIM 3 Mu3.0007 In4.003 In2.004 -0.40956403 -0.00024756 -0.00025393 0.00000006 VJTIM 3 Mu3.0008 In4.003 In2.004 -0.40152243 0.00030772 0.00036761 0.00000011 VJTIM 3 Mu3.0009 In4.003 In2.004 -0.38821363 -0.00034388 0.00032169 -0.00000011 VJTIM 3 Mu3.0010 In4.003 In2.004 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Se1.014 In2.006 In2.004 0.27119683 -0.00002753 0.00003509 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.22356540 0.00003708 -0.00004498 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28596561 -0.00009542 0.00016099 -0.00000002 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.25601693 -0.00020279 0.00026534 -0.00000005 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.26819846 -0.00001756 0.00002442 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.19108349 0.00009505 -0.00011381 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.25348370 0.00003763 -0.00005061 0.00000000 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.28031612 -0.00006086 0.00008088 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.22353503 0.00010411 -0.00011525 -0.00000001 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.28593523 -0.00195726 0.00239244 -0.00000468 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.23571655 -0.00004820 0.00006553 0.00000000 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.006 0.29811675 0.00003293 -0.00003579 0.00000000 VJAIP 1 Mu1.0001 Se1.017 In2.006 In2.006 0.28877591 0.00017706 -0.00025192 -0.00000004 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.005 0.29723433 0.00009164 -0.00011887 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.006 0.28499949 0.00004678 -0.00006456 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.26068980 -0.00010965 0.00008715 -0.00000001 VJAIP 1 Mu1.0001 Se1.015 In3.007 In3.007 0.29314133 -0.00002266 0.00003009 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.005 In1.010 0.29008845 -0.00021232 0.00027024 -0.00000006 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.25760655 -0.00011962 0.00015822 -0.00000002 VJAIP 1 Mu1.0001 Se3.011 In3.006 In1.010 0.29224098 -0.00012082 0.00016781 -0.00000002 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.26793129 -0.00008071 0.00010008 -0.00000001 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.26766015 0.00005565 -0.00006869 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.005 0.28754809 -0.00001715 0.00001211 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.25506618 0.00002346 -0.00002881 0.00000000 VJAIP 1 Mu1.0001 Se3.012 In4.003 In2.006 0.29727043 -0.00000996 0.00000996 0.00000000 VJAIP 1 Mu1.0001 Se4.006 In3.006 In2.006 0.29948142 -0.00004870 0.00006696 0.00000000 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.27517172 -0.00006882 0.00008349 -0.00000001 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27791830 0.00027845 -0.00034509 -0.00000010 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29305769 0.00018457 -0.00025097 -0.00000005 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24543639 0.00021379 -0.00024938 -0.00000005 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29942893 0.00050217 -0.00069779 -0.00000035 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27788792 -0.00122057 0.00155083 -0.00000189 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29006945 -0.00018383 0.00022786 -0.00000004 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27561749 -0.00126846 0.00160310 -0.00000203 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.24313558 -0.00173393 0.00206126 -0.00000357 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29712812 -0.00004133 0.00008584 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29000485 -0.00083131 0.00106663 -0.00000089 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27777002 0.00027904 -0.00036939 -0.00000010 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28594223 0.00000528 -0.00003406 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25346032 0.00005616 -0.00006667 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29566457 -0.00100377 0.00128731 -0.00000129 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.28773385 -0.00000966 0.00001336 0.00000000 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.29829815 0.00032298 -0.00039094 -0.00000013 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.27149849 0.00001993 -0.00002232 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.23901658 -0.00009290 0.00010842 -0.00000001 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.27389060 -0.00000275 0.00000229 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.28122083 0.00004807 -0.00005790 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26844225 0.00001609 -0.00001930 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.28868932 0.00020350 -0.00027164 -0.00000006 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25620741 0.00000808 -0.00001350 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.28865894 -0.00009754 0.00014389 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26437962 0.00000636 0.00001326 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29683116 0.00000025 0.00000304 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23189772 -0.00000813 0.00000814 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26434925 -0.00019481 0.00027996 -0.00000005 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27653077 0.00004240 -0.00005584 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28785648 -0.00018222 0.00024353 -0.00000004 VJAIP 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29842077 -0.00000789 0.00001231 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29814963 -0.00014443 0.00019857 -0.00000003 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28555567 0.00012460 -0.00017029 -0.00000002 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27162112 -0.00006589 0.00008838 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28676050 0.00001586 -0.00002421 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23913921 0.00001978 -0.00002790 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28134346 -0.00001618 0.00002108 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29588041 -0.00048245 0.00066459 -0.00000032 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27886155 -0.00004496 0.00006507 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24637964 0.00001464 -0.00002076 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.27119683 -0.00003403 0.00004321 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.22356540 0.00002077 -0.00002217 0.00000000 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.28596561 -0.00029453 0.00035526 -0.00000010 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.25601693 -0.00027237 0.00034225 -0.00000009 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.26819846 -0.00001619 0.00001764 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In3.007 In3.005 0.29723433 0.00003492 -0.00003951 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In3.007 In3.006 0.28499949 -0.00001029 0.00001122 0.00000000 VJAIM 1 Mu1.0001 Se2.009 In2.005 In1.010 0.29008845 -0.00009195 0.00011423 -0.00000001 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.25760655 -0.00030575 0.00037979 -0.00000012 VJAIM 1 Mu1.0001 Se3.011 In3.006 In1.010 0.29224098 0.00007356 -0.00009516 -0.00000001 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.26793129 -0.00006917 0.00008364 -0.00000001 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.26766015 0.00007996 -0.00009640 -0.00000001 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.005 0.28754809 -0.00011366 0.00014883 -0.00000002 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.25506618 0.00003796 -0.00004554 0.00000000 VJAIM 1 Mu1.0001 Se3.012 In4.003 In2.006 0.29727043 -0.00004326 0.00005417 0.00000000 VJAIM 1 Mu1.0001 Se4.006 In3.006 In2.006 0.29948142 -0.00004131 0.00005459 0.00000000 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.27517172 -0.00011048 0.00013574 -0.00000001 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27791830 -0.00003530 0.00004899 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29305769 -0.00024757 0.00032308 -0.00000008 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24543639 -0.00024002 0.00028040 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29942893 0.00009813 -0.00012014 -0.00000001 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27788792 -0.00060288 0.00074688 -0.00000045 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29006945 0.00028512 -0.00034893 -0.00000010 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27561749 -0.00059039 0.00074525 -0.00000044 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29000485 -0.00122480 0.00155338 -0.00000190 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27777002 0.00040071 -0.00050774 -0.00000020 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28594223 -0.00013075 0.00015639 -0.00000002 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25346032 0.00008681 -0.00010415 -0.00000001 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29566457 -0.00149802 0.00188897 -0.00000283 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.28773385 0.00000700 -0.00000876 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.29829815 -0.00048857 0.00058118 -0.00000028 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.27149849 0.00000219 -0.00000257 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26844225 0.00005457 -0.00007402 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.28868932 -0.00003728 0.00005567 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25620741 -0.00000847 0.00001250 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.28865894 0.00022022 -0.00030573 -0.00000007 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26437962 0.00019807 -0.00021038 -0.00000004 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29683116 0.00002622 -0.00004126 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23189772 -0.00002032 0.00002169 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26434925 0.00027917 -0.00040225 -0.00000011 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27653077 0.00002765 -0.00003204 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28785648 0.00003822 -0.00005322 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29842077 0.00001843 -0.00002233 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29814963 0.00003670 -0.00006035 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28555567 -0.00018827 0.00026470 -0.00000005 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27162112 0.00000861 -0.00001130 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28676050 -0.00000862 0.00001228 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23913921 0.00000059 0.00000029 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28134346 -0.00001421 0.00001832 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29588041 0.00022145 -0.00028499 -0.00000006 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27886155 0.00001646 -0.00002401 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9919 1.9914 1.9897 1.9891 1.9846 1.9842 1.9802 1.9752 1.9721 1 FE 1s 0.5834 -0.1017 -0.0360 -0.0602 0.0746 -0.0227 -0.1135 -0.0005 -0.1112 0.0013 2 FE 1s 1.0302 -0.1930 -0.0679 -0.1099 0.1350 -0.0409 -0.2074 -0.0014 -0.2267 0.0027 3 FE 1s 0.6683 -0.1283 -0.0486 -0.0995 0.1314 -0.0457 -0.2251 -0.0008 -0.1616 0.0018 4 FE 1s 0.0702 0.1570 0.0503 0.0522 -0.0537 0.0067 0.0476 0.0015 0.2261 -0.0039 5 FE 1s -0.0115 -0.0182 -0.0040 0.0046 -0.0100 0.0049 0.0147 0.0003 -0.0579 0.0010 6 FE 1s 0.0064 -0.0074 -0.0009 0.0090 -0.0158 0.0086 0.0430 -0.0001 0.0050 0.0001 7 FE 2px 0.0001 -0.0284 0.0692 0.0906 0.0711 -0.0734 0.0184 -0.0225 -0.0006 0.0163 8 FE 2px 0.0008 -0.1873 0.4548 0.6006 0.4703 -0.4937 0.1233 -0.1532 -0.0040 0.1126 9 FE 2px 0.0004 -0.1000 0.2482 0.2994 0.2349 -0.2894 0.0695 -0.0633 -0.0026 0.0432 10 FE 2px -0.0001 -0.0180 0.0614 0.0185 0.0265 0.1162 -0.0200 0.0370 0.0009 -0.0406 11 FE 2px 0.0004 -0.0139 0.0311 0.0882 0.0805 0.2735 -0.0468 -0.0326 0.0036 0.0248 12 FE 2pz 0.0002 -0.0567 -0.0025 0.0697 -0.0981 -0.0097 -0.0783 0.0017 0.0380 -0.0013 13 FE 2pz 0.0018 -0.3719 -0.0151 0.4614 -0.6480 -0.0659 -0.5258 0.0112 0.2607 -0.0090 14 FE 2pz -0.0063 -0.2032 -0.0111 0.2333 -0.3261 -0.0429 -0.3169 0.0060 0.1172 -0.0042 15 FE 2pz 0.0189 -0.0889 -0.0182 0.0487 -0.0929 0.0511 0.2508 -0.0040 -0.0810 0.0024 16 FE 2pz 0.0259 -0.0051 0.0041 0.0418 -0.0671 0.0334 0.1620 -0.0019 0.0173 -0.0002 17 FE 3d0 0.0065 0.0101 0.0028 -0.0035 0.0056 -0.0002 0.0017 -0.0009 0.0630 -0.0022 18 FE 3d0 0.0068 0.0091 0.0029 0.0018 -0.0025 0.0029 0.0181 -0.0004 0.0390 -0.0012 19 FE 3d0 0.0048 0.0039 0.0031 0.0127 -0.0184 0.0051 0.0183 0.0003 -0.0002 -0.0005 20 FE 3d1+ -0.0001 0.0075 -0.0368 0.0444 0.0297 0.0752 -0.0133 -0.0753 0.0041 0.1462 21 FE 3d1+ 0.0010 0.0027 -0.0229 0.0446 0.0343 0.0902 -0.0173 -0.0501 0.0009 0.0731 22 FE 3d1+ -0.0001 -0.0091 0.0204 0.0555 0.0513 0.1771 -0.0306 -0.0345 0.0022 0.0420 23 FE 3d2+ -0.0002 -0.0008 0.0097 -0.0279 -0.0213 -0.0500 0.0082 -0.0742 0.0007 -0.1000 24 FE 3d2+ 0.0005 -0.0003 0.0055 -0.0284 -0.0216 -0.0527 0.0075 -0.0531 -0.0009 -0.0547 25 FE 3d2+ -0.0005 0.0077 -0.0134 -0.0647 -0.0572 -0.1959 0.0331 0.0273 -0.0032 -0.0668 26 FE 4f0 -0.0003 0.0007 0.0005 0.0008 0.0002 0.0007 -0.0013 -0.0001 0.0002 0.0002 27 FE 4f1+ -0.0001 -0.0001 0.0025 0.0001 0.0025 -0.0003 0.0005 0.0009 -0.0004 -0.0030 28 FE 4f2+ 0.0001 0.0001 -0.0016 0.0009 -0.0005 -0.0019 0.0010 0.0029 0.0000 0.0032 29 FE 4f3+ 0.0001 0.0008 0.0006 0.0007 -0.0003 -0.0004 -0.0012 0.0001 0.0010 0.0000 30 H1 1s 0.0007 0.0337 0.0755 -0.0355 -0.0732 -0.0260 -0.0060 -0.0325 -0.1260 0.1935 31 H1 1s 0.0009 -0.0120 0.0133 0.0311 0.0008 0.0928 0.0187 -0.0147 -0.0510 0.0923 32 H2 1s 0.0016 0.1017 -0.0242 0.1178 -0.0252 0.0284 -0.0190 0.0248 -0.2633 -0.1886 33 H2 1s 0.0013 -0.0107 -0.0140 0.0033 -0.0580 -0.0693 0.0838 0.0118 -0.1111 -0.0903 34 O1 1s -0.0310 -0.1479 -0.3635 0.1120 0.1539 -0.0229 0.0602 0.0212 -0.0014 0.0385 35 O1 1s 0.0361 0.1640 0.4388 -0.1068 -0.1528 0.1140 -0.0817 -0.0559 0.0118 -0.0780 36 O1 2px -0.0148 -0.0050 -0.0184 -0.0171 -0.0745 -0.0538 0.0114 -0.0625 -0.2601 0.3950 37 O1 2px -0.0152 -0.0010 -0.0393 -0.0221 -0.0576 -0.0909 -0.0029 -0.0494 -0.2064 0.3230 38 O1 2px 0.0002 0.0272 -0.0063 -0.0500 -0.0432 -0.1424 -0.0056 -0.0048 -0.0120 0.0427 39 O23 1s -0.0640 -0.4997 0.1522 -0.3111 0.0340 0.0493 0.0960 -0.0204 -0.0012 -0.0373 40 O23 1s 0.0740 0.5841 -0.1952 0.3346 -0.0609 -0.1448 -0.0914 0.0548 0.0220 0.0767 41 O23 2px 0.0144 0.0031 0.0410 -0.0295 0.0355 -0.0759 0.0129 0.6660 0.2583 0.3277 42 O23 2px 0.0149 0.0097 0.0198 -0.0233 0.0109 -0.1051 0.0387 0.5556 0.2036 0.2732 43 O23 2px -0.0011 -0.0068 -0.0341 -0.1049 -0.0959 -0.3215 0.0857 0.1311 0.0047 0.0110 44 O23 2py 0.0265 0.0392 -0.0467 -0.0878 0.0235 -0.0366 -0.0102 -0.4392 0.4758 0.2537 45 O23 2py 0.0267 0.0408 -0.0519 -0.0591 -0.0004 -0.0452 0.0308 -0.3640 0.3764 0.2045 46 O23 2py -0.0005 -0.0364 -0.0083 -0.0017 -0.0024 0.0405 0.0438 -0.0790 0.0216 0.0431 47 N1 1s 0.0216 -0.0166 0.0135 0.0686 -0.0282 0.1262 0.1168 -0.0086 0.0054 0.0199 48 N1 2px -0.0460 0.0405 -0.0313 -0.1611 0.0645 -0.3075 -0.2806 0.0164 -0.0097 -0.0497 49 N1 2px -0.0382 0.0492 -0.0641 -0.1902 -0.0033 -0.4547 -0.1964 0.0286 -0.0038 -0.0556 50 N1 2py -0.0796 0.0715 -0.0579 -0.2839 0.1066 -0.5512 -0.4822 0.0364 -0.0170 -0.0851 51 N1 2py -0.0661 0.0654 -0.0547 -0.2637 0.0600 -0.5434 -0.3813 0.0288 -0.0044 -0.0954 52 N1 2pz -0.0639 0.0568 -0.0482 -0.2304 0.0824 -0.4498 -0.3845 0.0216 -0.0152 -0.0714 53 N1 2pz -0.0788 0.0756 -0.0515 -0.2683 0.1199 -0.5070 -0.4815 0.0436 0.0013 -0.0720 54 N2 1s 0.0106 -0.0003 -0.0108 -0.0151 -0.0589 -0.0848 0.0836 0.0072 0.0009 -0.0196 55 N2 2px 0.0452 -0.0018 -0.0554 -0.0780 -0.2829 -0.4327 0.4070 0.0330 0.0008 -0.0968 56 N2 2px 0.0374 0.0076 -0.0722 -0.1199 -0.2842 -0.5345 0.3651 0.0337 -0.0077 -0.1085 57 N2 2pz -0.0314 -0.0002 0.0406 0.0582 0.1998 0.3121 -0.2838 -0.0170 -0.0014 0.0701 58 N2 2pz -0.0388 0.0065 0.0450 0.0540 0.2323 0.3359 -0.3412 -0.0372 0.0078 0.0703 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0016 1.0016 1.0012 0.0217 0.0207 0.0176 0.0145 0.0115 0.0112 0.0093 1 FE 1s 0.0002 -0.0001 0.0001 0.2114 -0.0021 -0.0038 0.1060 0.1069 0.1335 -0.0043 2 FE 1s 0.0010 -0.0005 0.0005 0.5839 -0.0038 -0.0113 0.3025 0.3501 0.4331 -0.0179 3 FE 1s -0.0007 0.0003 -0.0004 0.1259 -0.0072 0.0001 0.0515 -0.0771 -0.0830 0.0143 4 FE 1s 0.0470 -0.0073 0.0020 -1.6660 0.0221 0.0321 -1.0201 -1.2306 -1.5539 0.0305 5 FE 1s -0.0092 0.0012 -0.0003 0.3981 -0.0028 -0.0099 0.2539 0.5223 0.6535 -0.0191 6 FE 1s -0.0026 0.0005 -0.0001 -0.0057 0.0000 0.0004 -0.0028 -0.0544 -0.0697 0.0022 7 FE 2px 0.0002 0.0019 0.0024 -0.0009 -0.0236 -0.0102 -0.0005 0.0478 -0.0358 0.0375 8 FE 2px 0.0018 0.0140 0.0171 -0.0073 -0.1918 -0.0856 -0.0040 0.4124 -0.3093 0.3321 9 FE 2px -0.0022 -0.0132 0.0007 0.0038 0.0690 0.0172 0.0022 -0.2538 0.1889 -0.2022 10 FE 2px 0.0024 0.0116 -0.0169 0.0091 0.2737 0.2031 0.0059 -0.6055 0.4582 -0.4226 11 FE 2px 0.0117 0.0757 0.0171 -0.0009 -0.0607 -0.0293 0.0009 0.0581 -0.0428 -0.2323 12 FE 2pz 0.0008 -0.0002 0.0001 -0.0250 0.0004 0.0001 -0.0108 0.0432 0.0558 -0.0014 13 FE 2pz 0.0060 -0.0012 0.0005 -0.2060 0.0032 0.0006 -0.0923 0.3684 0.4766 -0.0118 14 FE 2pz 0.0036 -0.0007 0.0002 0.0116 0.0015 0.0010 0.0295 -0.2263 -0.2918 0.0051 15 FE 2pz -0.0193 0.0036 -0.0013 0.4130 -0.0105 -0.0030 0.2220 -0.4523 -0.5816 0.0240 16 FE 2pz 0.0133 -0.0020 0.0004 0.0090 -0.0014 -0.0002 -0.0144 0.1300 0.1733 -0.0051 17 FE 3d0 1.2131 -0.1967 0.0417 0.1443 -0.0057 -0.0056 0.2144 -0.2771 -0.3781 -0.0209 18 FE 3d0 0.3489 -0.0583 0.0124 -0.1088 0.0060 0.0067 -0.2642 0.3785 0.5217 0.0331 19 FE 3d0 0.0138 -0.0030 0.0010 -0.0593 0.0019 0.0014 -0.1068 0.1798 0.2208 0.0072 20 FE 3d1+ -0.1175 -0.9057 -0.8715 0.0068 0.2461 -0.1078 0.0033 0.2993 -0.2285 -0.5965 21 FE 3d1+ -0.0294 -0.2340 -0.2394 -0.0110 -0.2879 0.2202 -0.0076 -0.6055 0.4624 1.1714 22 FE 3d1+ 0.0137 0.0908 0.0293 -0.0026 -0.1471 -0.0731 0.0004 0.0332 -0.0264 0.0157 23 FE 3d2+ 0.1729 0.8696 -0.8985 0.0034 0.2624 -0.0281 -0.0041 0.3729 -0.2780 0.1254 24 FE 3d2+ 0.0445 0.2271 -0.2484 -0.0034 -0.3154 0.0194 0.0072 -0.6143 0.4564 -0.1870 25 FE 3d2+ -0.0186 -0.1210 -0.0236 0.0007 -0.0080 0.1033 0.0011 -0.2825 0.2155 -0.0006 26 FE 4f0 -0.0016 0.0005 0.0001 0.0079 -0.0008 -0.0003 0.0074 -0.0120 -0.0180 -0.0003 27 FE 4f1+ -0.0001 -0.0004 0.0000 -0.0011 0.0079 -0.0012 -0.0007 0.0053 0.0004 -0.0235 28 FE 4f2+ 0.0001 0.0011 -0.0005 0.0007 0.0123 -0.0001 0.0002 -0.0008 -0.0038 0.0112 29 FE 4f3+ -0.0001 0.0000 0.0000 0.0023 0.0013 0.0003 -0.0020 -0.0083 -0.0050 -0.0013 30 H1 1s 0.0247 0.0326 0.0158 0.0380 0.0289 -0.3345 -0.2698 0.0070 0.0840 -0.0740 31 H1 1s 0.0138 0.0583 0.0167 0.1619 0.0053 -0.4079 -0.1747 0.0076 0.0568 -0.0774 32 H2 1s 0.0333 -0.0419 -0.0136 0.0829 -0.0299 0.3416 -0.5295 0.1191 0.0882 0.0667 33 H2 1s 0.0003 -0.0605 -0.0164 0.3358 -0.0130 0.4091 -0.3381 0.0886 0.0638 0.0713 34 O1 1s 0.0169 0.0614 0.0153 -0.2003 0.1339 -0.1945 -0.3432 -0.2653 0.2236 -0.4935 35 O1 1s -0.0385 -0.0882 -0.0162 0.0274 -0.0950 0.1348 0.0626 -0.0504 -0.0368 -0.0265 36 O1 2px 0.0452 0.0807 0.0293 -0.4173 0.1342 0.6671 0.3081 0.0634 0.0727 -0.2715 37 O1 2px 0.0517 0.0816 0.0300 0.0032 -0.0303 -0.1566 -0.1329 0.0099 -0.1002 0.0595 38 O1 2px 0.0118 -0.0076 0.0019 -0.1009 -0.0177 -0.0227 -0.0905 0.0271 -0.1107 0.1761 39 O23 1s 0.0040 -0.0646 -0.0148 -0.4076 -0.1215 0.2070 -0.6864 0.2946 -0.1917 0.4472 40 O23 1s -0.0322 0.1003 0.0129 0.0586 0.0901 -0.1394 0.1278 -0.0701 -0.1187 0.0041 41 O23 2px -0.0155 0.0717 -0.1116 0.4141 -0.9152 0.3799 -0.2937 0.0416 -0.1439 -0.5478 42 O23 2px -0.0240 0.0640 -0.1032 0.0039 0.5223 -0.1159 0.1299 -0.1042 0.1621 0.5877 43 O23 2px -0.0263 -0.0895 -0.0358 0.1039 0.2266 -0.0089 0.0877 -0.0486 0.1238 0.5152 44 O23 2py -0.0491 0.0688 0.0943 0.7551 0.6528 0.5498 -0.5122 -0.1527 -0.0964 0.0061 45 O23 2py -0.0586 0.0786 0.0889 -0.0122 -0.3360 -0.1187 0.2287 0.2238 -0.0076 -0.2811 46 O23 2py -0.0157 0.0504 0.0210 0.1713 -0.1535 -0.0293 0.1553 0.2184 -0.0102 -0.1058 47 N1 1s 0.0022 0.0205 0.0060 0.0582 -0.0241 -0.0039 0.0469 0.1407 0.1085 0.0087 48 N1 2px -0.0093 -0.0575 -0.0249 -0.1273 0.0292 0.0239 -0.0958 -0.3168 -0.1473 0.0164 49 N1 2px -0.0105 -0.1165 -0.0221 -0.1096 0.0527 0.0117 -0.0660 -0.0157 -0.1821 0.2886 50 N1 2py -0.0178 -0.1058 -0.0194 -0.2196 0.1018 0.0164 -0.1667 -0.4086 -0.3605 0.0018 51 N1 2py -0.0105 -0.1566 -0.0409 -0.1882 0.0255 0.0993 -0.1109 -0.3936 -0.0352 0.1900 52 N1 2pz 0.0000 -0.0882 -0.0239 -0.1769 0.0482 0.0217 -0.1541 -0.3601 -0.2411 0.0184 53 N1 2pz -0.0299 -0.1272 -0.0312 -0.2139 0.0955 0.0667 -0.0836 -0.3416 -0.2323 0.1934 54 N2 1s -0.0035 -0.0202 -0.0060 0.0299 0.0225 0.0020 0.0238 0.0136 0.0976 -0.0113 55 N2 2px -0.0178 -0.1207 -0.0293 0.1300 0.0960 0.0190 0.0970 0.0417 0.3583 0.0048 56 N2 2px -0.0367 -0.1901 -0.0475 0.1081 0.0448 0.0841 0.0605 -0.0558 0.2344 0.2894 57 N2 2pz 0.0197 0.0846 0.0248 -0.0899 -0.0431 -0.0159 -0.0777 -0.0082 -0.2523 -0.0093 58 N2 2pz 0.0147 0.1297 0.0308 -0.1081 -0.0900 -0.0608 -0.0395 -0.0262 -0.2239 -0.1894 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0086 0.0063 0.0036 0.0035 0.0027 0.0026 0.0022 0.0021 0.0020 0.0019 1 FE 1s 0.0562 -0.0033 -0.0106 -0.2285 -0.1071 -0.3368 -0.0122 0.0731 -0.5346 -0.1728 2 FE 1s 0.1810 -0.0124 -0.0403 -0.8691 -0.4416 -1.3979 -0.0548 0.3161 -2.3243 -0.7719 3 FE 1s -0.0211 0.0071 0.0207 0.4456 0.3405 1.1095 0.0578 -0.2908 2.1631 0.7891 4 FE 1s -0.9635 0.0089 0.1555 3.1978 0.4504 1.2620 0.2566 0.0674 -1.4973 -0.3665 5 FE 1s 0.5054 -0.0043 -0.0693 -1.4217 -0.1989 -0.5726 -0.1224 -0.0151 0.5992 0.0272 6 FE 1s -0.0632 0.0012 0.0042 0.0858 0.0038 0.0022 -0.0066 0.0116 -0.0978 -0.0250 7 FE 2px 0.0034 0.0691 0.0236 -0.0007 0.1195 -0.0402 0.0073 0.0218 0.0026 0.0066 8 FE 2px 0.0308 0.6424 0.2390 -0.0062 1.3107 -0.4418 0.0979 0.2668 0.0273 0.0814 9 FE 2px -0.0250 -0.5483 -0.2473 0.0073 -1.6221 0.5443 -0.1362 -0.3397 -0.0349 -0.0931 10 FE 2px -0.0369 -0.7416 0.5480 -0.0291 0.5629 -0.2347 0.5209 -0.1778 0.0437 -0.3665 11 FE 2px -0.0062 0.0931 -0.3632 0.0190 0.0588 -0.0098 -0.0084 0.0805 0.0084 0.0228 12 FE 2pz 0.0518 -0.0008 0.0008 -0.0159 0.0421 0.1215 0.0066 0.0018 -0.0702 -0.0147 13 FE 2pz 0.4587 -0.0063 0.0088 -0.1664 0.4607 1.3291 0.0829 0.0180 -0.8398 -0.1866 14 FE 2pz -0.3166 0.0013 -0.0108 0.1987 -0.5768 -1.6579 -0.1126 -0.0296 1.1497 0.2318 15 FE 2pz -0.6153 0.0157 0.0323 0.5794 0.0822 0.1726 0.0094 0.1336 -1.4406 -0.2069 16 FE 2pz 0.1344 -0.0023 -0.0147 -0.3131 0.0754 0.2830 0.0930 -0.0743 0.4220 0.1754 17 FE 3d0 0.6483 -0.0249 0.0038 0.0386 0.0341 0.1003 0.0056 -0.0102 0.0416 0.0046 18 FE 3d0 -1.0218 0.0395 -0.0059 -0.0599 -0.0600 -0.1759 0.0068 0.0240 -0.1485 -0.0095 19 FE 3d0 -0.1184 0.0105 -0.0093 -0.1900 0.0439 0.0779 -0.1647 -0.0185 0.4568 -0.1393 20 FE 3d1+ -0.0164 0.2200 0.0226 0.0064 -0.0975 0.0289 0.0360 -0.0591 -0.0016 -0.0434 21 FE 3d1+ 0.0287 -0.5837 0.2526 -0.0271 0.3783 -0.1013 -0.2041 0.2797 0.0049 0.2364 22 FE 3d1+ 0.0063 0.1086 -0.0896 0.0075 -0.2887 0.1127 -0.2036 0.0420 -0.0474 0.1154 23 FE 3d2+ -0.0214 -0.5858 -0.0687 0.0035 0.1617 -0.0524 0.0205 0.0103 0.0063 -0.0044 24 FE 3d2+ 0.0478 1.3496 -0.0018 0.0013 -0.5065 0.1604 -0.0084 -0.0975 -0.0162 -0.0422 25 FE 3d2+ -0.0056 -0.2045 0.0017 -0.0035 0.3383 -0.1272 0.1272 -0.0412 0.0125 -0.1008 26 FE 4f0 0.0287 -0.0026 0.0019 -0.0206 0.0039 -0.0850 -0.4175 0.0753 -0.1782 -0.1792 27 FE 4f1+ 0.0039 -0.0138 0.0137 -0.0023 -0.0876 0.1058 -0.1783 1.2898 0.0780 0.2414 28 FE 4f2+ -0.0043 0.0151 -0.0253 0.0066 -0.1778 0.0154 1.0641 0.3934 0.1780 -0.6460 29 FE 4f3+ -0.0021 -0.0059 -0.0072 0.0086 -0.0853 -0.0483 0.6981 -0.0909 -0.3574 1.1084 30 H1 1s 0.0084 -0.0834 0.0464 0.0831 -0.1690 0.1510 -0.1507 0.1018 0.1248 0.1699 31 H1 1s 0.0277 -0.0637 -0.0177 -0.0402 -0.1917 0.0358 -0.1972 0.2064 -0.1058 0.1377 32 H2 1s 0.0368 0.0843 -0.0361 0.1646 0.2255 0.0556 0.1468 -0.1615 0.2983 -0.0660 33 H2 1s 0.0726 0.0636 0.0112 -0.1004 0.1460 -0.1842 0.1420 -0.1672 -0.1668 -0.1674 34 O1 1s 0.2730 -0.0844 0.3120 -0.1270 0.4797 -0.6175 -0.0587 0.1462 -0.1610 0.1308 35 O1 1s 0.1704 -0.0939 0.2654 -0.1618 0.4911 -0.5792 -0.1770 0.1966 -0.2895 0.3000 36 O1 2px -0.0004 0.0469 0.0756 -0.0310 -0.0192 -0.0769 -0.0987 0.0992 -0.0036 0.1150 37 O1 2px -0.0626 0.2090 -0.1746 0.0633 0.0455 0.0534 0.3550 -0.3583 0.0354 -0.4424 38 O1 2px -0.0477 0.1067 0.1191 0.1318 -0.0189 0.2751 0.0664 -0.1732 0.1336 0.0180 39 O23 1s 0.5910 0.0490 -0.3329 -0.1906 -0.9093 -0.6365 0.0690 -0.0519 -0.3580 -0.0725 40 O23 1s 0.3392 0.0644 -0.2887 -0.2570 -0.8965 -0.5884 0.2763 -0.0935 -0.5770 -0.0835 41 O23 2px -0.0368 -0.3513 0.0297 0.0283 0.1663 0.0474 -0.0137 0.0450 -0.0023 0.0135 42 O23 2px 0.1146 0.7001 -0.0846 -0.0539 -0.3435 -0.0200 0.0853 -0.1513 -0.0109 -0.0255 43 O23 2px 0.0903 0.2356 0.2196 -0.1571 -0.1091 -0.2528 -0.1412 -0.0856 -0.1682 -0.0333 44 O23 2py 0.0057 0.2602 0.0773 0.0506 -0.0089 0.1828 -0.1067 0.0848 -0.0163 0.0554 45 O23 2py 0.1003 -0.1750 -0.1651 -0.0971 0.1025 -0.2826 0.4108 -0.3432 0.0153 -0.1785 46 O23 2py 0.0981 -0.0149 -0.0143 -0.2431 -0.2378 -0.4131 -0.0118 -0.0301 -0.2391 -0.1780 47 N1 1s 0.0924 0.0172 0.2106 0.2442 -0.0613 -0.0562 0.0018 -0.0066 -0.0104 -0.0174 48 N1 2px -0.1345 -0.0435 -0.3496 -0.3732 0.1492 0.0603 0.0071 0.0310 -0.0170 0.0023 49 N1 2px -0.1354 -0.1459 0.6441 0.8147 -0.1437 0.0055 -0.0395 0.0678 -0.3361 -0.1061 50 N1 2py -0.2378 -0.1515 -0.5840 -0.6467 0.2176 0.1213 -0.0124 0.0394 -0.0295 0.0212 51 N1 2py -0.2487 -0.4600 1.0323 1.4062 0.0256 -0.0915 0.0355 -0.0172 -0.5934 -0.2992 52 N1 2pz -0.2953 -0.0951 -0.4739 -0.5604 0.1752 0.1209 -0.0187 0.0534 -0.0888 0.0133 53 N1 2pz -0.0902 -0.3475 0.8663 1.2534 -0.0660 -0.2549 0.1008 0.0810 -0.7306 -0.1641 54 N2 1s 0.0460 -0.0231 -0.1935 0.1356 0.0285 -0.0435 -0.0109 0.0140 -0.0084 0.0036 55 N2 2px 0.1356 -0.1719 -0.6276 0.4138 0.1667 -0.1519 -0.0272 0.0567 0.0140 0.0387 56 N2 2px 0.1300 -0.4742 1.0991 -0.8975 -0.0490 0.0398 0.0907 -0.1091 0.3528 0.0758 57 N2 2pz -0.1478 0.1137 0.4344 -0.3083 -0.0953 0.1095 0.0299 -0.0499 -0.0395 -0.0418 58 N2 2pz -0.0351 0.3347 -0.7761 0.6844 -0.0394 -0.1074 -0.0537 0.0413 -0.3849 -0.0174 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1727 -0.0019 0.4021 -0.0157 0.0018 -0.2959 -0.0556 0.0734 0.0066 -0.1130 2 FE 1s -0.7832 -0.0081 1.8873 -0.0706 0.0094 -1.6326 -0.3087 0.3740 0.0359 -0.6862 3 FE 1s 0.8472 0.0063 -1.9871 0.0695 -0.0097 2.2761 0.4337 -0.2309 -0.0430 1.0956 4 FE 1s -0.8591 0.0454 0.6114 0.0390 0.0772 -7.4257 -1.4504 2.4050 0.1936 -5.4635 5 FE 1s 0.0887 -0.0118 -0.2785 -0.0222 -0.0470 2.3455 0.4721 -2.0344 -0.0968 1.9717 6 FE 1s 0.0131 -0.0020 0.0239 -0.0016 0.0009 0.1455 0.0247 0.0686 0.0021 0.0179 7 FE 2px -0.0012 -0.0477 0.0000 0.0050 0.0010 -0.0002 -0.0001 0.0000 0.0064 0.0003 8 FE 2px -0.0148 -0.6520 0.0027 0.1519 0.1004 0.0068 -0.0376 -0.0026 0.1677 -0.0001 9 FE 2px 0.0167 0.9424 -0.0031 -0.2647 -0.2212 -0.0036 0.0049 0.0084 -0.3401 -0.0004 10 FE 2px 0.1269 -0.5712 0.0340 2.0965 1.3729 -0.1404 0.9312 -0.0364 0.1527 -0.0057 11 FE 2px -0.0055 -0.1121 -0.0073 -0.1744 0.1129 0.0245 -0.0343 -0.0138 0.0632 -0.0071 12 FE 2pz -0.0001 0.0010 -0.0155 0.0000 0.0002 -0.0026 -0.0003 0.0057 0.0000 -0.0005 13 FE 2pz -0.0092 0.0061 -0.2163 -0.0028 0.0013 0.0973 0.0164 -0.0752 0.0010 -0.1045 14 FE 2pz -0.0071 -0.0083 0.3490 0.0017 -0.0030 -0.2098 -0.0365 0.0194 -0.0035 0.1492 15 FE 2pz 0.2385 0.0018 0.0605 -0.0249 0.0035 2.0887 0.4061 0.8694 -0.0151 1.3669 16 FE 2pz -0.0430 0.0070 0.0724 0.0241 0.0164 -1.8120 -0.3422 0.3961 0.0215 -0.4214 17 FE 3d0 0.0026 -0.0012 0.1776 -0.0057 0.0017 0.1269 0.0245 0.1016 0.0005 0.0375 18 FE 3d0 -0.0341 0.0053 -0.5472 0.0179 -0.0032 -0.4432 -0.0850 -0.3401 -0.0004 -0.1841 19 FE 3d0 0.0321 -0.0204 0.6595 -0.0450 -0.0196 1.1687 0.2126 -0.4868 -0.0234 0.0930 20 FE 3d1+ 0.0146 -0.0265 0.0051 0.3207 0.0264 -0.0043 0.0266 0.0020 -0.0818 0.0008 21 FE 3d1+ -0.0773 -0.0626 -0.0290 -1.5272 -0.2648 0.0500 -0.2991 -0.0081 0.5650 0.0004 22 FE 3d1+ -0.0523 -0.5410 0.0231 0.8244 -0.8599 0.1717 -1.1107 0.0563 -1.2922 -0.0152 23 FE 3d2+ 0.0025 0.0982 -0.0014 -0.0946 0.0321 0.0261 -0.1542 0.0002 0.0290 0.0021 24 FE 3d2+ 0.0114 -0.2309 0.0085 0.5652 -0.0323 -0.1218 0.7270 -0.0027 -0.2197 -0.0082 25 FE 3d2+ 0.0335 0.7251 0.0038 -0.2200 1.0641 0.3003 -1.8313 0.0102 0.3887 -0.0031 26 FE 4f0 1.3040 -0.0289 -0.0093 -0.0140 -0.0006 -0.1577 -0.0307 -0.0836 0.0013 -0.0347 27 FE 4f1+ -0.0694 0.3607 0.0131 0.2468 0.1071 -0.0210 0.1212 0.0009 -0.0299 -0.0016 28 FE 4f2+ 0.2468 -0.2476 -0.0154 -0.2731 -0.1794 0.0051 -0.0369 0.0051 -0.0203 -0.0004 29 FE 4f3+ 0.3087 0.0406 0.0598 0.0239 0.0022 -0.0323 -0.0067 -0.1254 -0.0042 0.0147 30 H1 1s 0.0051 -0.6860 0.5882 -0.4278 0.5242 0.1282 0.1631 -0.1004 0.0232 -0.1372 31 H1 1s 0.0304 -0.4327 -0.0127 0.0515 -1.2456 0.5309 -0.6366 0.4811 1.1039 1.5831 32 H2 1s 0.1684 0.6697 1.2187 0.3960 -0.5256 0.3486 -0.0716 -0.1923 -0.0190 -0.2702 33 H2 1s 0.2242 0.4282 -0.0233 -0.0711 1.2481 0.6289 0.8999 0.9942 -1.1749 3.1189 34 O1 1s -0.0007 0.2674 -0.3723 -0.8714 -0.3808 0.3818 -0.1446 0.3131 -0.6853 -0.4231 35 O1 1s 0.0456 0.3993 -0.6047 -1.4532 -0.8136 0.7042 -0.2116 0.6509 -1.6529 -0.8683 36 O1 2px 0.0026 -0.2752 0.1286 -0.2090 -0.2810 0.1120 -0.1772 0.2317 0.2773 0.2642 37 O1 2px -0.0624 0.8891 -0.4425 1.0456 0.8035 -0.7085 0.6464 -0.8190 -0.8942 -1.0252 38 O1 2px -0.0299 0.2275 0.0392 0.2917 -0.3200 -1.1535 0.2534 0.5948 -0.4753 -0.9984 39 O23 1s 0.0832 -0.2637 -0.7085 0.8955 0.3952 0.6871 0.3246 0.5580 0.7241 -0.8169 40 O23 1s 0.2921 -0.3888 -1.1529 1.5023 0.8463 1.3098 0.5502 1.1461 1.7344 -1.6735 41 O23 2px -0.0470 -0.1726 -0.1378 -0.0775 -0.3103 -0.1357 0.2748 -0.2323 0.2807 -0.2532 42 O23 2px 0.2268 0.5144 0.4802 0.3634 0.6959 0.7212 -0.6235 0.8261 -0.8789 0.9922 43 O23 2px 0.0315 0.5973 -0.0228 -0.2322 -0.6142 1.0787 -0.2056 -0.5314 -0.2953 1.0127 44 O23 2py -0.0953 -0.2147 -0.2378 -0.1871 -0.1543 -0.0638 -0.4245 -0.4029 0.1602 -0.4517 45 O23 2py 0.4472 0.7178 0.8327 0.9669 0.5571 0.7688 1.5226 1.4192 -0.5413 1.7587 46 O23 2py 0.1049 -0.1022 -0.0501 0.4295 -0.0675 1.7130 1.1408 -1.0153 -0.5009 1.7169 47 N1 1s -0.0120 0.0611 -0.0300 -0.0343 -0.0024 0.0343 -0.0129 -0.0616 0.0065 0.0974 48 N1 2px -0.0107 -0.1360 0.0807 0.1309 0.2969 -0.1265 -0.2449 -0.2317 0.6598 0.1603 49 N1 2px -0.0742 0.0310 0.0867 -0.4189 0.0404 -0.1543 0.4828 -0.0242 0.9117 0.0063 50 N1 2py -0.0226 -0.1477 0.1326 0.0181 -0.3030 -0.3849 0.3820 -0.3620 -0.3092 0.1825 51 N1 2py -0.0925 0.1668 0.1718 0.2467 0.3162 -0.0924 -0.3641 0.0151 -0.0677 -0.0698 52 N1 2pz -0.0053 -0.1680 0.0614 0.0253 -0.1004 0.5033 -0.2372 0.4517 -0.3249 -0.2200 53 N1 2pz -0.0977 0.0746 -0.3336 -0.0438 0.2064 -0.0230 -0.0293 0.5057 0.1910 -0.3841 54 N2 1s -0.0099 -0.0579 -0.0141 0.0325 -0.0010 0.0097 0.0274 -0.0291 -0.0136 0.0462 55 N2 2px -0.0043 -0.1915 -0.0763 0.0840 -0.1101 0.1192 0.3029 0.2166 0.0788 -0.1264 56 N2 2px 0.0864 0.1519 -0.0954 0.0361 0.2988 0.0831 -0.0309 -0.0126 0.3978 0.0290 57 N2 2pz 0.0151 0.1651 0.0290 -0.0293 0.1042 0.1590 0.3593 0.2182 0.3420 -0.1159 58 N2 2pz -0.0729 -0.0515 -0.1670 0.0521 -0.1949 -0.0335 0.0242 0.2710 -0.1596 -0.2103 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.0045 -0.0043 -0.0179 -0.1884 0.0924 0.0179 -0.0012 -0.0001 0.0295 0.0002 2 FE 1s 0.0216 -0.0260 -0.1147 -1.2242 0.6900 -0.0842 0.0067 0.0024 -0.0591 0.0024 3 FE 1s -0.0195 0.0379 0.1908 2.1312 -1.1449 0.0749 -0.0075 -0.0033 0.0902 -0.0045 4 FE 1s 0.0152 -0.1699 -0.2736 -2.5747 -0.1812 0.7552 -0.0185 -0.0006 0.8924 0.0194 5 FE 1s -0.0126 0.0732 0.0171 -0.3523 -0.1711 1.9944 -0.0895 -0.0132 1.9045 -0.0085 6 FE 1s -0.0002 -0.0015 -0.0002 0.0250 0.1514 -0.9142 0.0423 0.0095 -0.6132 0.0023 7 FE 2px 0.0019 -0.0075 -0.0161 0.0005 0.0002 0.0008 -0.0018 -0.0731 0.0037 -0.0610 8 FE 2px 0.2054 0.0492 0.1564 -0.0105 -0.0005 0.0040 0.0129 0.0189 0.0021 -0.0107 9 FE 2px -0.4196 -0.0336 -0.3417 0.0240 -0.0017 -0.0070 -0.0256 -0.1090 -0.0004 -0.0582 10 FE 2px 1.1924 -0.4951 0.5305 -0.0480 0.0135 0.0377 0.4724 0.4246 -0.0153 -0.4228 11 FE 2px 1.2501 -0.2713 -0.5932 0.0408 -0.0023 -0.0319 -0.8187 0.2368 0.0230 0.3397 12 FE 2pz -0.0001 -0.0003 -0.0008 -0.0057 -0.0044 0.1292 -0.0078 -0.0026 0.1307 -0.0015 13 FE 2pz -0.0025 -0.0034 0.0138 0.2047 -0.0586 -0.1052 0.0039 -0.0004 0.0089 -0.0011 14 FE 2pz 0.0033 0.0048 -0.0446 -0.6174 0.2227 0.3606 -0.0171 -0.0022 0.1275 0.0015 15 FE 2pz 0.0096 0.0292 0.2283 2.9670 -0.3067 -2.0422 0.1029 0.0197 -1.1675 -0.0092 16 FE 2pz 0.0131 -0.0194 0.0402 0.5900 -1.1633 2.5075 -0.1402 -0.0444 1.0810 -0.0177 17 FE 3d0 0.0003 0.0013 -0.0030 -0.0310 0.1262 0.0226 -0.0004 0.0005 0.0186 0.0002 18 FE 3d0 -0.0009 -0.0058 0.0176 0.1698 -0.7066 -0.1432 0.0037 -0.0005 -0.0756 0.0003 19 FE 3d0 -0.0245 0.0155 -0.1676 -1.6204 4.9394 1.3543 -0.0598 -0.0218 0.0437 -0.0151 20 FE 3d1+ -0.1068 -0.0353 0.0178 -0.0019 0.0014 -0.0017 -0.0378 0.0154 0.0006 -0.0050 21 FE 3d1+ 0.4373 0.2123 -0.0094 0.0046 -0.0062 0.0091 0.2022 -0.1170 -0.0026 0.0623 22 FE 3d1+ -1.7058 1.5232 0.1550 -0.0108 -0.0033 0.0103 0.0277 0.6587 -0.0110 -0.1163 23 FE 3d2+ -0.1344 0.0762 0.0907 -0.0055 -0.0003 -0.0001 0.0117 -0.0373 0.0001 0.0004 24 FE 3d2+ 0.5653 -0.4577 -0.5187 0.0338 -0.0010 -0.0006 -0.0756 0.1975 -0.0006 -0.0512 25 FE 3d2+ -1.5982 2.0657 3.1759 -0.2279 0.0344 0.0288 0.3999 0.0864 -0.0045 1.2812 26 FE 4f0 -0.0001 -0.0015 -0.0098 -0.1311 -0.0077 0.0253 -0.0016 -0.0016 0.0080 0.0006 27 FE 4f1+ -0.0066 -0.0256 0.0237 -0.0001 0.0005 0.0015 0.0260 0.0179 -0.0006 -0.0005 28 FE 4f2+ -0.0633 0.0501 -0.0233 0.0019 0.0002 0.0022 0.0187 0.0176 -0.0002 -0.0126 29 FE 4f3+ -0.0003 0.0010 -0.0104 -0.1478 0.0602 0.0147 -0.0014 -0.0002 -0.0029 0.0000 30 H1 1s -0.1529 0.0953 0.3722 0.2124 -0.3560 0.0045 0.3561 -0.1978 0.1212 -0.3629 31 H1 1s 0.7605 0.0979 -0.1197 0.2745 0.1084 -0.7022 -1.4787 0.8168 -0.7121 2.0729 32 H2 1s 0.1443 -0.0944 -0.3039 0.5035 -0.7168 -0.0428 -0.3472 0.2032 0.2527 0.3654 33 H2 1s -0.6898 -0.0225 0.2000 0.5021 0.2045 -1.2028 1.5400 -0.8146 -1.4797 -2.0868 34 O1 1s -0.3892 0.2264 -0.6572 0.8876 0.0619 0.0931 0.0243 -0.0095 -0.0113 -0.2450 35 O1 1s -1.0347 0.4967 -1.5244 2.0213 -0.1417 0.2071 0.2697 -0.1253 0.0619 -0.9972 36 O1 2px 0.0567 0.1122 0.1262 0.2208 -0.1148 -0.0539 0.0388 -0.0062 -0.0120 0.0159 37 O1 2px -0.0984 -0.5278 -0.4829 -1.2723 0.7188 0.3740 -0.0710 0.0027 0.1403 -0.2275 38 O1 2px -0.6265 -0.1506 -0.2709 -0.1774 0.3058 1.0726 1.7809 -0.8123 0.7278 -2.4903 39 O23 1s 0.3662 -0.2442 0.8231 1.6111 0.1650 0.1923 -0.0330 0.0026 -0.0173 0.2376 40 O23 1s 0.9889 -0.5352 1.9149 3.6683 -0.1885 0.3992 -0.2861 0.1109 0.1458 0.9819 41 O23 2px -0.2028 -0.2679 0.2123 -0.2431 0.1180 0.0544 -0.0342 -0.0169 0.0125 0.0331 42 O23 2px 0.4036 0.8563 -0.5028 1.3353 -0.7260 -0.3652 0.2161 0.1249 -0.1451 -0.1901 43 O23 2px -3.3144 0.6851 2.4343 0.0238 -0.2966 -0.9477 1.2147 -0.8043 -0.7752 -0.8453 44 O23 2py 0.1639 0.2707 -0.0433 -0.3932 0.1972 0.1023 0.0547 0.0008 0.0197 0.0004 45 O23 2py -0.2852 -1.0438 0.1093 2.2470 -1.2367 -0.6696 -0.1444 -0.0584 -0.2399 -0.1607 46 O23 2py 1.1965 -0.4757 -1.6095 0.4445 -0.5738 -1.6460 1.4946 -0.4419 -1.3354 -2.3927 47 N1 1s -0.0004 0.0000 -0.0737 -0.0387 -0.0971 1.1080 0.5240 -0.8071 -1.0501 0.7102 48 N1 2px -0.6999 -0.1391 -0.8875 0.3394 0.1245 0.1118 0.4381 0.5969 -0.0208 0.1791 49 N1 2px 0.0844 -1.0260 -1.2337 0.0145 0.7222 -0.1101 -0.6097 -1.0247 -0.1122 -0.4223 50 N1 2py 0.3553 0.4951 0.2337 0.4726 0.2525 0.0811 -0.4821 -0.6773 -0.0035 -0.0104 51 N1 2py -0.2125 1.2549 1.1070 -0.2135 1.2770 -0.0164 0.9643 0.9372 -0.2494 0.2442 52 N1 2pz 0.0760 -0.5197 0.1419 -0.6101 -0.5174 0.2459 0.4147 0.2269 -0.4897 0.1057 53 N1 2pz 0.1904 -0.7453 0.2517 -0.2878 -1.5556 -1.4013 -0.3759 -0.4969 0.4344 -0.1712 54 N2 1s 0.0014 0.0051 0.0714 -0.0260 -0.0461 0.5230 -0.6429 0.7593 -0.5280 -0.6994 55 N2 2px -0.0487 0.3545 -0.2976 -0.2580 -0.1419 -0.0887 -0.1898 -0.2885 0.0197 0.0743 56 N2 2px -0.1388 0.5797 0.3915 0.0461 -0.7301 0.0849 0.5169 0.3043 0.1089 0.0165 57 N2 2pz -0.0832 0.5174 -0.1977 -0.2837 -0.2557 0.0758 -0.4542 -0.2519 -0.2285 -0.1138 58 N2 2pz -0.1811 0.7293 -0.2568 -0.1174 -0.7871 -0.6475 0.5088 0.5599 0.1925 0.2050 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0381 0.0007 -0.0767 -0.0005 -0.0025 -0.0016 2.4269 -0.1003 2 FE 1s 0.1260 -0.0001 0.0278 -0.0101 -0.0579 0.0000 2.4880 -0.1134 3 FE 1s -0.3197 0.0009 -0.1470 0.0184 0.1028 -0.0024 -1.5564 0.0909 4 FE 1s 2.2348 -0.0177 1.9827 -0.0427 -0.1955 0.0160 1.3409 -0.2213 5 FE 1s -0.8921 -0.0123 0.8212 -0.0869 -0.4845 0.0081 -0.5186 -1.8978 6 FE 1s 0.1845 0.0025 -0.3034 0.0307 0.1745 0.0022 0.1131 1.9250 7 FE 2px 0.0007 -0.1095 0.0025 1.7098 -0.2738 0.3111 0.0002 -0.0004 8 FE 2px 0.0001 -0.0234 0.0021 1.1643 -0.1863 0.2247 0.0001 -0.0003 9 FE 2px 0.0011 -0.0971 -0.0023 -0.6737 0.1075 -0.1469 -0.0001 0.0002 10 FE 2px -0.0043 0.5861 0.0005 0.0176 0.0119 1.4379 0.0009 -0.0049 11 FE 2px 0.0053 0.2629 0.0217 0.7337 -0.1526 -3.7500 -0.0018 0.0161 12 FE 2pz -0.0107 -0.0035 0.0576 0.2796 1.7350 -0.0147 -0.0175 -0.0005 13 FE 2pz -0.0300 -0.0020 0.0163 0.1950 1.2077 -0.0109 -0.0331 -0.0032 14 FE 2pz 0.0868 0.0002 0.0309 -0.1214 -0.7456 0.0082 0.0723 0.0076 15 FE 2pz -0.7738 0.0102 -0.5677 0.1082 0.6070 -0.0191 -0.3202 -0.1953 16 FE 2pz -2.1794 0.0087 -1.1579 -0.0543 -0.3212 0.0028 -0.1717 0.2052 17 FE 3d0 0.0047 -0.0002 0.0099 0.0001 0.0012 0.0001 -0.0005 0.0009 18 FE 3d0 0.0179 0.0013 -0.1245 0.0070 0.0375 -0.0014 -0.0252 0.0128 19 FE 3d0 -1.5596 -0.0146 2.2548 -0.0697 -0.3653 0.0138 0.2607 -0.3416 20 FE 3d1+ 0.0003 0.0039 0.0002 -0.0043 0.0006 -0.0074 0.0000 0.0000 21 FE 3d1+ -0.0014 -0.0428 -0.0008 0.0492 -0.0075 0.0218 0.0002 0.0000 22 FE 3d1+ 0.0005 -0.1436 -0.0035 -0.1119 0.0221 0.4274 -0.0001 -0.0021 23 FE 3d2+ 0.0000 0.0022 -0.0001 0.0006 -0.0001 -0.0001 -0.0001 0.0000 24 FE 3d2+ 0.0000 -0.0275 0.0006 -0.0256 0.0040 0.0124 0.0002 0.0001 25 FE 3d2+ -0.0092 1.0322 0.0100 0.4208 -0.0729 -1.0084 -0.0014 0.0049 26 FE 4f0 0.0000 -0.0009 0.0003 -0.0017 -0.0059 0.0005 0.0085 0.0033 27 FE 4f1+ -0.0006 -0.0050 0.0002 -0.0017 -0.0007 0.0026 0.0000 0.0000 28 FE 4f2+ 0.0007 -0.0029 0.0000 0.0033 0.0002 -0.0068 0.0000 0.0001 29 FE 4f3+ -0.0128 0.0010 -0.0007 0.0005 -0.0039 -0.0005 0.0065 0.0028 30 H1 1s 0.1432 0.1365 0.2008 0.0144 -0.0178 0.0338 -0.0040 -0.0006 31 H1 1s -0.6944 -0.6523 -1.4044 0.3108 0.1140 -0.8652 -0.1426 0.0686 32 H2 1s 0.2777 -0.1434 0.4008 -0.0234 -0.0290 -0.0307 -0.0085 -0.0021 33 H2 1s -1.3391 0.6956 -2.8167 -0.2093 0.3882 0.8334 -0.2819 0.1328 34 O1 1s -0.1680 -0.1906 0.1444 -0.0689 0.0135 0.1372 -0.0492 0.0286 35 O1 1s -0.3066 -0.5023 0.5299 -0.2849 0.0862 0.5017 -0.1396 0.0614 36 O1 2px -0.0198 -0.0080 -0.0165 0.0329 -0.0085 -0.0054 -0.0157 -0.0056 37 O1 2px 0.1710 0.1194 0.2502 -0.1366 -0.0493 0.1092 0.1567 0.0236 38 O1 2px 0.3432 0.3374 1.5473 -0.7225 -0.1029 2.7732 0.1851 -0.2932 39 O23 1s -0.3445 0.1886 0.2960 0.0699 -0.0086 -0.1377 -0.0989 0.0591 40 O23 1s -0.6423 0.4916 1.0826 0.3009 0.0231 -0.5006 -0.2811 0.1293 41 O23 2px 0.0195 0.0142 0.0165 0.0096 0.0020 0.0410 0.0158 0.0055 42 O23 2px -0.1679 -0.0347 -0.2489 -0.0059 0.0712 -0.2509 -0.1566 -0.0226 43 O23 2px -0.3217 0.9394 -1.5746 -0.5449 0.3606 2.8658 -0.1818 0.2724 44 O23 2py 0.0340 -0.0181 0.0288 0.0330 -0.0001 -0.0288 0.0273 0.0099 45 O23 2py -0.2914 0.1670 -0.4330 -0.1054 0.1444 0.2574 -0.2714 -0.0423 46 O23 2py -0.5531 -0.1025 -2.7128 -0.3595 0.4949 1.5069 -0.3143 0.4863 47 N1 1s 0.6335 0.0755 0.0537 0.0064 -0.0379 -0.1488 0.0210 0.1622 48 N1 2px 0.2503 0.9074 -0.1049 0.1167 -0.0042 -0.1668 0.0057 0.0481 49 N1 2px -0.5760 -2.2432 0.4522 -0.5093 0.0784 1.1757 0.0666 -0.2914 50 N1 2py 0.4405 -0.1166 -0.1987 -0.0284 0.0279 0.0530 0.0093 0.0787 51 N1 2py -1.0128 0.4813 0.8299 0.1545 -0.0364 -0.0360 0.1148 -0.4885 52 N1 2pz -0.7437 -0.4268 0.3162 0.0195 0.0045 -0.1213 0.0066 0.0350 53 N1 2pz 2.6534 0.8987 -1.2379 -0.0533 0.1929 0.6906 0.0481 -0.1732 54 N2 1s 0.3225 -0.0751 0.0269 -0.0149 -0.0150 0.1523 0.0105 0.0800 55 N2 2px -0.2496 0.3524 0.1163 0.0267 -0.0186 -0.0380 -0.0056 -0.0457 56 N2 2px 0.5722 -0.7009 -0.4844 -0.1143 0.0323 0.5586 -0.0657 0.2803 57 N2 2pz -0.3659 0.4270 0.1618 -0.0177 0.0081 0.1211 0.0030 0.0168 58 N2 2pz 1.3185 -0.8928 -0.6238 0.1023 0.0663 -0.6988 0.0242 -0.0828 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9914 1.9893 1.9850 1.9787 1.9779 1.9730 1.0016 1.0016 0.0200 0.0175 1 FE 2py 0.0607 -0.1152 -0.0884 0.0149 -0.0045 0.0200 0.0010 0.0023 -0.0277 0.0051 2 FE 2py 0.3983 -0.7621 -0.5924 0.1013 -0.0305 0.1375 0.0070 0.0171 -0.2256 0.0432 3 FE 2py 0.2190 -0.3776 -0.3394 0.0363 -0.0118 0.0553 0.0033 -0.0120 0.0820 0.0013 4 FE 2py 0.0669 -0.0467 0.1154 -0.0258 0.0073 -0.0514 -0.0164 0.0060 0.3413 -0.1378 5 FE 2py 0.0334 -0.1452 0.2651 0.0467 -0.0105 0.0174 -0.0077 0.0698 -0.0812 0.0093 6 FE 3d2- -0.0143 -0.0337 0.0373 -0.0652 0.0152 0.0663 1.1439 -0.5508 -0.1879 -0.0118 7 FE 3d2- -0.0077 -0.0379 0.0487 -0.0501 0.0121 0.0373 0.3041 -0.1393 0.1943 -0.0235 8 FE 3d2- 0.0145 -0.1060 0.1933 0.0318 -0.0074 0.0643 -0.0213 0.1120 -0.0424 0.0732 9 FE 3d1- -0.0353 -0.0452 0.0581 0.0575 -0.0138 0.1157 -0.5315 -1.1562 0.1573 0.0854 10 FE 3d1- -0.0238 -0.0584 0.0826 0.0474 -0.0110 0.0635 -0.1452 -0.2973 -0.1181 -0.1590 11 FE 3d1- 0.0215 -0.0931 0.1727 0.0435 -0.0105 0.0416 0.0019 0.0912 -0.1598 0.0567 12 FE 4f3- -0.0010 0.0016 0.0017 -0.0009 -0.0034 -0.0001 0.0000 0.0001 -0.0025 0.0002 13 FE 4f2- 0.0011 0.0015 0.0023 0.0031 -0.0009 -0.0031 0.0006 -0.0010 -0.0124 -0.0013 14 FE 4f1- 0.0015 0.0000 0.0004 -0.0009 0.0002 -0.0033 0.0004 -0.0002 0.0043 0.0008 15 H2 1s -0.1142 -0.1171 0.0264 -0.0127 0.0035 -0.3413 -0.0057 -0.0582 0.0139 -0.5858 16 H2 1s -0.0258 0.0656 -0.1520 -0.0164 0.0036 -0.1581 0.0059 -0.0975 0.0747 -0.6988 17 O1 2py 0.0314 -0.0193 0.0044 -0.5390 -0.2377 0.0421 -0.0773 -0.0125 -0.6624 -0.1186 18 O1 2py 0.0224 -0.0092 -0.0125 -0.4510 -0.2018 0.0377 -0.0712 -0.0164 0.3947 0.0907 19 O1 2py -0.0167 0.0861 -0.1634 -0.1150 -0.0607 -0.0098 -0.0013 -0.0581 0.1875 0.0357 20 O23 1s 0.5552 0.2913 0.0547 0.0419 -0.0089 -0.0659 0.0125 -0.1062 -0.2125 -0.3853 21 O23 1s -0.6753 -0.2669 -0.2002 -0.1184 0.0260 0.1353 -0.0281 0.1561 0.1290 0.2520 22 O23 2px -0.0404 0.0672 -0.0314 0.2602 -0.6991 0.3084 0.0667 0.0794 0.7380 -0.4632 23 O23 2px -0.0512 0.0581 -0.0472 0.2123 -0.5890 0.2516 0.0610 0.0867 -0.3857 0.0514 24 O23 2px 0.0044 -0.0046 0.0299 0.0402 -0.1624 0.0501 0.0023 0.0471 -0.1815 -0.0137 25 O23 2py -0.0089 0.0707 -0.0567 -0.1257 0.3962 0.6233 -0.0380 0.1123 -0.0452 -1.0430 26 O23 2py -0.0441 0.0760 -0.1161 -0.1109 0.3348 0.5141 -0.0363 0.1175 0.1179 0.2729 27 O23 2py -0.0274 0.1624 -0.2778 -0.0415 0.0973 0.0704 0.0018 -0.0345 0.0610 0.0517 28 N1 1s 0.0215 -0.0936 0.1662 0.0211 -0.0046 0.0283 -0.0003 0.0317 -0.0464 -0.0047 29 N1 2px -0.0556 0.2331 -0.4263 -0.0539 0.0069 -0.0698 0.0118 -0.0946 0.1049 0.0036 30 N1 2px -0.0540 0.2424 -0.4406 -0.0446 0.0123 -0.0809 0.0086 -0.1449 0.0674 -0.0680 31 N1 2py -0.0938 0.3981 -0.7271 -0.0855 0.0213 -0.1212 0.0077 -0.1643 0.1675 -0.0017 32 N1 2py -0.1282 0.4866 -0.8974 -0.1006 0.0201 -0.1359 0.0218 -0.2734 0.1319 -0.0836 33 N1 2pz -0.0798 0.3318 -0.6057 -0.0612 0.0130 -0.1002 0.0035 -0.1365 0.1029 -0.0058 34 N1 2pz -0.0873 0.3615 -0.6641 -0.1007 0.0226 -0.1056 0.0175 -0.2083 0.2030 -0.0699 35 N2 2py 0.0012 -0.0026 0.0053 0.0019 -0.0032 -0.0002 -0.0064 -0.0003 -0.0070 -0.0040 36 N2 2py -0.0176 0.0340 -0.0679 -0.0106 0.0039 0.0021 0.0034 -0.0112 0.0071 0.0173 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0128 0.0100 0.0080 0.0058 0.0036 0.0026 0.0022 0.0019 0.0019 0.0015 1 FE 2py -0.0005 -0.0716 -0.0353 -0.0549 0.0243 -0.1270 -0.0058 -0.0143 0.0106 0.0486 2 FE 2py -0.0039 -0.6270 -0.3159 -0.5187 0.2462 -1.3936 -0.0843 -0.1789 0.1294 0.6713 3 FE 2py 0.0026 0.3932 0.2572 0.4513 -0.2522 1.7213 0.1164 0.2247 -0.1809 -0.9666 4 FE 2py 0.0047 0.8783 0.4493 0.5577 0.5397 -0.5602 -0.5753 0.2976 0.1574 0.6359 5 FE 2py -0.0004 0.1047 -0.2270 -0.0198 -0.3646 -0.0705 0.0215 -0.0546 0.0511 0.1004 6 FE 3d2- 0.0011 0.4052 -0.0212 -0.6555 0.1067 0.1712 0.0320 -0.0073 -0.0032 0.1023 7 FE 3d2- -0.0013 -0.6380 0.1799 1.4500 -0.0790 -0.5421 -0.0185 -0.0517 0.0214 -0.2485 8 FE 3d2- -0.0019 -0.2626 -0.2823 -0.0863 0.0084 0.3420 0.1541 -0.0824 -0.0063 0.7068 9 FE 3d1- -0.0003 0.0995 -0.7434 0.0815 0.0024 0.1050 -0.0522 0.0557 -0.0083 0.0348 10 FE 3d1- 0.0007 -0.1847 1.5163 0.0199 0.2824 -0.4244 0.2665 -0.2756 0.0307 0.0153 11 FE 3d1- -0.0007 -0.0355 -0.0376 -0.1227 -0.0814 0.3292 0.2541 -0.1186 -0.0273 0.5766 12 FE 4f3- -0.0219 -0.0081 -0.0065 -0.0096 0.0094 -0.1097 0.7230 1.0604 0.5784 0.0232 13 FE 4f2- -0.0015 0.0070 -0.0060 0.0165 0.0222 -0.1718 0.9635 -0.1552 -0.9319 -0.2060 14 FE 4f1- -0.0005 0.0046 -0.0233 0.0174 0.0176 -0.0017 0.5418 -0.8334 0.8772 -0.3995 15 H2 1s 0.0004 -0.1164 0.0458 -0.2102 -0.0579 -0.3340 -0.3468 0.2726 -0.0586 -1.1461 16 H2 1s 0.0008 -0.1096 0.0473 -0.1461 0.0281 -0.3006 -0.4256 0.3441 -0.1121 -0.7277 17 O1 2py 0.5391 0.1783 -0.0673 0.2725 -0.0184 -0.0899 -0.0251 0.0144 0.0071 0.0237 18 O1 2py -0.5090 -0.1898 0.1452 -0.4778 0.0301 0.2100 0.0930 -0.0445 -0.0089 -0.0499 19 O1 2py -0.3252 -0.1349 0.1847 -0.1925 0.1181 -0.0004 0.0280 -0.0505 -0.0995 -0.3210 20 O23 1s -0.0018 -0.9811 0.2161 -0.2346 -0.5384 1.1628 -0.0957 0.1762 0.0528 0.4972 21 O23 1s 0.0016 -0.0692 -0.0721 -0.1743 -0.4652 1.1792 -0.3684 0.3259 0.1619 0.7461 22 O23 2px 0.9335 0.0027 -0.1090 -0.2161 0.0809 0.0594 0.1432 -0.0955 0.0144 0.2096 23 O23 2px -0.8794 0.0874 -0.1858 0.2238 -0.1724 -0.1636 -0.5011 0.3873 -0.0446 -0.6890 24 O23 2px -0.5636 -0.0391 -0.1344 0.0621 0.0005 0.1139 -0.1486 0.0105 -0.0589 0.0971 25 O23 2py -0.5365 0.3723 -0.3194 0.1724 0.1007 -0.0726 0.1731 -0.1647 0.0252 0.4091 26 O23 2py 0.5069 -0.2394 -0.0360 -0.5696 -0.2354 0.1358 -0.6681 0.5894 -0.0935 -1.2912 27 O23 2py 0.3250 -0.3492 0.1351 -0.2814 0.2408 0.1636 -0.0131 0.2013 -0.1409 -0.4697 28 N1 1s -0.0004 -0.0761 -0.0559 0.0005 0.3441 0.0673 -0.0188 0.0195 -0.0070 -0.1044 29 N1 2px -0.0178 0.0936 0.1366 0.0958 -0.5552 -0.1664 0.0330 -0.0378 0.0103 0.1458 30 N1 2px 0.0116 0.1043 0.4578 0.3318 0.9653 -0.0222 -0.0679 0.1351 0.0048 -0.1423 31 N1 2py 0.0122 0.2258 0.2941 0.0829 -0.9706 -0.3109 0.0439 -0.0712 0.0335 0.3051 32 N1 2py -0.0055 -0.1459 0.6981 0.5144 1.7073 0.1136 -0.1143 0.0541 -0.0307 -0.2221 33 N1 2pz 0.0012 0.1852 0.2528 0.0551 -0.7733 -0.2156 0.0678 -0.0819 0.0342 0.2895 34 N1 2pz 0.0007 -0.0575 0.5402 0.4691 1.3859 -0.0219 -0.1272 0.0492 0.0563 -0.1081 35 N2 2py -0.0105 0.0320 0.0293 -0.0408 -0.0034 -0.0111 -0.0042 -0.0005 0.0092 0.0275 36 N2 2py 0.0054 -0.1643 -0.0472 -0.0307 0.0239 0.0671 0.0604 -0.0086 0.0263 0.0161 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0040 -0.0010 -0.0004 -0.0011 -0.0060 -0.0001 0.0052 0.0049 -0.0170 0.0052 2 FE 2py 0.1307 -0.0955 -0.0549 -0.0255 -0.1475 -0.0049 -0.1763 0.1493 0.1350 0.0110 3 FE 2py -0.2374 0.2194 0.0429 0.0509 0.3003 0.0087 0.3113 -0.3551 -0.2940 -0.0144 4 FE 2py 2.1181 -1.4784 0.7336 0.0119 -0.0624 -0.0207 -0.3761 1.2693 0.4110 0.4210 5 FE 2py -0.1421 -0.1299 -0.1241 0.0244 0.0503 -0.0325 -0.5391 1.0819 -0.7662 -0.8310 6 FE 3d2- 0.0784 0.0129 0.1485 0.0103 0.0391 -0.0040 -0.0210 0.1464 -0.1091 -0.0142 7 FE 3d2- -0.5544 0.0500 -0.6815 -0.0633 -0.2656 0.0159 -0.0308 -0.6711 0.6011 0.0891 8 FE 3d2- 0.3316 0.8536 1.7372 0.1378 0.5595 -0.0535 0.7590 2.2149 -3.4865 -0.3569 9 FE 3d1- 0.3287 -0.0265 0.0218 0.0122 0.0707 0.0036 0.0958 -0.0696 0.0321 -0.0396 10 FE 3d1- -1.5453 0.2893 -0.2755 -0.0946 -0.5148 -0.0149 -0.4566 0.2638 -0.0769 0.2159 11 FE 3d1- 0.7388 0.9552 -0.9482 0.1697 1.1079 0.0286 -0.0713 -2.3936 0.4630 -0.0571 12 FE 4f3- -0.0252 0.0027 0.0003 0.0073 -0.0026 -0.0613 0.0015 0.0007 0.0008 0.0004 13 FE 4f2- 0.2694 -0.1845 0.0154 -0.0029 -0.0145 0.0005 0.0007 0.0769 0.0202 -0.0168 14 FE 4f1- 0.2417 -0.1136 0.1128 0.0064 0.0271 0.0001 0.0218 0.0154 0.0249 0.0232 15 H2 1s 0.7879 0.8967 -0.2277 0.0130 0.0723 -0.0117 0.0038 0.2090 -0.6352 -0.6278 16 H2 1s -0.1033 -2.2242 1.2315 0.3303 1.7918 0.0401 0.9516 -1.0081 0.4641 2.6691 17 O1 2py 0.0252 0.0969 0.2728 0.1551 -0.1350 -0.1683 0.2482 0.0495 0.1205 -0.0327 18 O1 2py -0.1273 -0.1434 -0.7687 -0.3734 0.3732 0.4589 -0.7195 -0.3193 -0.2678 0.1409 19 O1 2py -0.3035 0.3725 -0.2733 0.7503 -0.3281 -1.1898 0.8248 -1.6761 1.9513 0.1865 20 O23 1s 1.5003 -0.6994 0.2523 -0.1957 -1.1417 -0.0022 -0.2021 0.9810 1.1310 -0.0493 21 O23 1s 2.5239 -1.4753 0.3301 -0.4695 -2.7281 -0.0111 -0.6572 2.4325 2.5936 -0.4891 22 O23 2px -0.2114 0.1762 -0.3967 0.2682 -0.1975 -0.3094 -0.3129 -0.0454 -0.0171 0.0600 23 O23 2px 1.0515 -0.6400 1.2877 -0.6214 0.6363 0.8396 1.0125 0.4199 -0.0846 -0.1711 24 O23 2px 0.5104 -0.0747 0.6453 1.5185 0.2843 -2.2086 -0.1642 1.0010 -1.7880 1.4730 25 O23 2py -0.3134 0.5004 -0.1233 -0.2587 -0.4230 0.1735 -0.0819 0.0391 0.1989 0.0388 26 O23 2py 1.5629 -1.4006 0.6476 0.7018 1.3859 -0.4712 0.4109 0.0392 -0.6482 -0.0114 27 O23 2py 0.2798 0.6357 0.6615 -0.7229 0.7346 1.2961 1.1274 -1.4998 0.7188 2.8843 28 N1 1s -0.0554 -0.0012 -0.0421 -0.0073 -0.0208 -0.0021 0.0155 -0.0155 -0.1233 1.2009 29 N1 2px 0.0331 0.2800 0.4474 0.8624 0.1723 0.6962 -0.6260 0.0083 0.1505 -0.3789 30 N1 2px 0.2343 -0.2717 -0.3270 0.4493 -0.0565 0.8171 -0.9085 -0.8446 1.2322 0.8125 31 N1 2py 0.1551 0.0272 0.3111 -0.5140 -0.2587 -0.4150 -0.1364 -0.5384 -0.6290 -0.1004 32 N1 2py -0.1084 -0.4221 0.0970 -0.4153 -0.7974 -0.4725 -0.2624 -0.3272 0.1321 0.5031 33 N1 2pz 0.0389 0.2051 -0.5633 0.0949 0.5955 0.0104 0.6442 0.6249 0.2860 0.7211 34 N1 2pz -0.0742 -0.3518 -0.1016 -0.0486 -0.2498 0.0113 0.7708 1.1011 0.3493 -0.7153 35 N2 2py 0.0490 -0.2211 -0.2468 0.3703 -0.5249 0.4258 0.4530 -0.2661 -0.4541 0.3104 36 N2 2py -0.2571 0.0354 0.3201 0.1857 -0.4869 0.4706 0.6263 0.5785 -1.0124 -0.4986 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0726 -0.0036 0.0599 -0.1053 1.7316 0.3128 2 FE 2py -0.0218 -0.0010 0.0103 -0.0210 1.1792 0.2260 3 FE 2py 0.1134 -0.0011 0.0583 -0.0977 -0.6820 -0.1486 4 FE 2py -0.4745 -0.0200 0.4257 0.5777 0.0113 1.4444 5 FE 2py -0.1686 0.0035 -0.3480 0.2728 0.7503 -3.7415 6 FE 3d2- -0.0376 0.0003 -0.0010 -0.0020 -0.0006 0.0012 7 FE 3d2- 0.1953 0.0004 -0.0459 0.0284 0.0267 -0.0179 8 FE 3d2- 0.1003 -0.0289 1.2602 -1.0366 -0.4285 1.0250 9 FE 3d1- -0.0103 0.0005 0.0055 0.0029 -0.0045 -0.0074 10 FE 3d1- 0.0912 -0.0012 -0.0620 -0.0390 0.0504 0.0214 11 FE 3d1- -0.6369 0.0077 0.1225 -0.1549 -0.1131 0.4199 12 FE 4f3- -0.0001 0.0387 0.0003 0.0007 -0.0015 -0.0005 13 FE 4f2- 0.0193 0.0009 -0.0127 0.0040 -0.0034 0.0066 14 FE 4f1- -0.0196 0.0000 0.0009 -0.0032 -0.0032 0.0035 15 H2 1s -0.2801 0.0350 -0.6378 -0.2449 -0.0312 -0.0546 16 H2 1s 1.1267 -0.1752 3.6333 1.1669 -0.4866 1.4734 17 O1 2py 0.0125 -0.0078 -0.0174 0.0122 -0.0049 0.0289 18 O1 2py -0.0945 -0.0190 0.0513 -0.0655 0.0287 -0.2008 19 O1 2py 0.2768 0.4071 -0.2465 0.5006 -0.1716 0.9856 20 O23 1s -0.0059 0.0094 -0.4202 0.3300 0.1199 -0.2349 21 O23 1s -0.1558 0.0521 -1.7224 0.8661 0.5055 -0.8611 22 O23 2px -0.0085 -0.0155 0.0004 -0.0176 0.0332 -0.0289 23 O23 2px 0.0806 -0.0324 0.1528 0.1611 -0.1328 0.2654 24 O23 2px 0.2866 0.5880 2.4237 -0.1209 -0.4468 1.5326 25 O23 2py 0.0108 0.0098 -0.0316 -0.0059 0.0478 0.0071 26 O23 2py -0.0504 0.0006 0.3690 0.1492 -0.1726 0.0588 27 O23 2py 1.0443 -0.5536 3.6256 0.7731 -1.1223 4.6351 28 N1 1s 1.2187 0.0156 -1.2009 0.1503 0.0231 -0.2678 29 N1 2px 0.7310 1.0135 0.0434 -0.1077 -0.0306 0.0481 30 N1 2px -1.0334 -1.7781 -0.2977 0.4655 0.1555 -0.0301 31 N1 2py 0.1840 -0.5837 -0.1805 0.7714 0.0750 -0.1012 32 N1 2py -0.0932 1.0320 0.1617 -1.6800 -0.3242 1.1233 33 N1 2pz -0.4969 0.0009 -0.1846 -0.7377 0.0347 -0.2123 34 N1 2pz 1.0080 -0.0082 0.3249 1.5471 -0.1583 1.2117 35 N2 2py -0.5340 0.5792 -0.0674 0.4908 0.0672 -0.0994 36 N2 2py 0.8380 -1.0177 0.2326 -1.2660 -0.3032 0.6025 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9905 1.9894 1.9872 1.9853 1.9852 1.9745 1.9720 1.0019 1.0019 1 FE 1s -0.5927 0.0248 -0.0684 -0.0064 -0.1201 0.0597 -0.1057 -0.0007 -0.0035 0.0033 2 FE 1s -1.0469 0.0458 -0.1277 -0.0100 -0.2323 0.1165 -0.2112 -0.0011 -0.0053 0.0046 3 FE 1s -0.6852 0.0372 -0.1049 -0.0053 -0.1832 0.0913 -0.1823 -0.0013 -0.0196 0.0203 4 FE 1s -0.0345 0.0374 -0.1038 0.0043 -0.1334 0.0676 0.5194 0.0004 0.1041 -0.1070 5 FE 1s -0.0360 -0.1593 0.4570 -0.0284 0.6441 -0.3170 -0.8740 0.0102 -0.0592 0.0633 6 FE 1s 0.0163 0.0162 -0.0503 0.0054 -0.0991 0.0521 0.0107 0.0003 0.0054 -0.0058 7 FE 2px -0.0003 -0.1250 -0.0507 0.0111 -0.0314 -0.0723 -0.0004 -0.0287 0.0017 0.0016 8 FE 2px -0.0020 -0.8262 -0.3343 0.0749 -0.2116 -0.4849 -0.0024 -0.1977 0.0124 0.0114 9 FE 2px -0.0011 -0.4298 -0.1727 0.0399 -0.1206 -0.2704 -0.0012 -0.0766 -0.0063 -0.0059 10 FE 2px 0.0004 -0.0201 -0.0086 -0.0084 -0.0030 -0.0025 0.0002 0.2045 -0.0659 -0.0622 11 FE 2px -0.0009 -0.1541 -0.0895 -0.0408 0.1951 0.3394 0.0001 -0.0698 0.0708 0.0670 12 FE 2pz -0.0024 -0.0577 0.1206 0.0032 -0.0684 0.0455 0.0239 0.0006 -0.0008 0.0009 13 FE 2pz -0.0152 -0.3818 0.7965 0.0216 -0.4580 0.3040 0.1638 0.0041 -0.0057 0.0064 14 FE 2pz -0.0006 -0.1931 0.3936 0.0140 -0.2908 0.1856 0.0956 0.0018 0.0044 -0.0046 15 FE 2pz -0.0632 -0.0998 0.2987 -0.0259 0.5171 -0.2703 -0.3427 -0.0010 -0.0878 0.0913 16 FE 2pz -0.0392 -0.0218 0.0716 -0.0098 0.1656 -0.0892 0.1008 -0.0015 -0.0034 0.0036 17 FE 3d0 0.0005 -0.0037 0.0099 0.0054 0.0101 -0.0039 -0.0671 0.0013 0.8675 -0.9169 18 FE 3d0 0.0017 -0.0007 0.0005 0.0032 -0.0115 0.0068 -0.0213 0.0010 0.2711 -0.2887 19 FE 3d0 0.0534 0.0811 -0.2440 0.0213 -0.4227 0.2184 0.2506 -0.0008 0.0494 -0.0530 20 FE 3d1+ 0.0200 -0.0070 0.0016 -0.8741 -0.0700 -0.0509 -0.0048 -0.1429 -0.6422 -0.6126 21 FE 3d1+ 0.0057 -0.0282 -0.0153 -0.3138 0.0085 0.0426 -0.0032 -0.0891 -0.1730 -0.1660 22 FE 3d1+ -0.0006 -0.1441 -0.0851 -0.0298 0.1889 0.3276 -0.0006 -0.1509 0.1440 0.1367 23 FE 3d2+ 0.0192 0.0194 0.0181 -0.8303 -0.1213 -0.1438 -0.0063 0.0827 0.6630 0.6205 24 FE 3d2+ 0.0059 0.0233 0.0155 -0.2779 -0.0663 -0.0902 -0.0034 0.0643 0.1771 0.1674 25 FE 3d2+ 0.0007 -0.0185 -0.0107 -0.0167 0.0173 0.0331 -0.0009 0.0456 -0.0166 -0.0156 26 FE 4f0 0.0002 -0.0004 -0.0009 0.0000 -0.0002 0.0011 0.0037 -0.0004 0.0006 -0.0004 27 FE 4f1+ 0.0001 -0.0012 -0.0025 0.0004 -0.0001 -0.0011 -0.0002 -0.0010 0.0003 0.0002 28 FE 4f2+ -0.0001 0.0002 0.0011 0.0005 -0.0001 -0.0013 -0.0001 -0.0025 0.0004 0.0005 29 FE 4f3+ -0.0001 -0.0005 -0.0002 0.0000 -0.0009 0.0003 0.0034 0.0000 0.0004 -0.0005 30 O1 2pz -0.0200 -0.0532 -0.0636 -0.0179 0.0299 0.0307 0.3217 0.4592 -0.0476 -0.1041 31 O1 2pz -0.0157 -0.0573 -0.0598 -0.0201 0.0414 0.0536 0.2617 0.3698 -0.0479 -0.0948 32 O1 2pz 0.0325 0.1170 -0.1252 0.0242 -0.3513 -0.0169 0.1996 0.0944 -0.0286 -0.0776 33 O23 2pz -0.0395 0.0913 -0.0250 0.0093 -0.0102 -0.0493 0.6442 -0.4580 0.1373 0.0098 34 O23 2pz -0.0308 0.0880 -0.0120 0.0128 -0.0249 -0.0695 0.5255 -0.3698 0.1229 0.0157 35 O23 2pz 0.0643 0.0472 -0.3610 0.0145 -0.4423 0.4223 0.3994 -0.0986 0.1030 -0.0024 36 N1 1s -0.0214 -0.0641 0.0451 -0.0194 0.1668 0.0272 -0.0210 -0.0229 0.0103 0.0186 37 N1 2px 0.0471 0.1506 -0.1098 0.0311 -0.4106 -0.0636 0.0545 0.0635 -0.0341 -0.0487 38 N1 2px 0.0468 0.2469 -0.0578 0.0701 -0.5252 -0.2589 0.0790 0.0671 -0.0942 -0.1194 39 N1 2py 0.0808 0.2705 -0.1847 0.0926 -0.7159 -0.1223 0.0948 0.0898 -0.0595 -0.0845 40 N1 2py 0.0808 0.2566 -0.1985 0.0607 -0.7052 -0.0929 0.1353 0.1076 -0.0701 -0.1189 41 N1 2pz 0.0656 0.2196 -0.1447 0.0610 -0.5794 -0.1070 0.0652 0.0744 -0.0372 -0.0792 42 N1 2pz 0.0744 0.2608 -0.1671 0.0672 -0.6725 -0.1427 0.1203 0.1060 -0.0939 -0.1151 43 N2 1s -0.0104 0.0296 0.0580 0.0102 0.0082 -0.1172 -0.0104 0.0237 -0.0170 -0.0116 44 N2 2px -0.0454 0.1448 0.2811 0.0509 0.0384 -0.5831 -0.0544 0.1133 -0.0934 -0.0717 45 N2 2px -0.0445 0.1776 0.3036 0.0426 -0.0030 -0.6577 -0.0785 0.1307 -0.1531 -0.1148 46 N2 2pz 0.0316 -0.1060 -0.1974 -0.0296 -0.0196 0.4158 0.0325 -0.0769 0.0702 0.0441 47 N2 2pz 0.0358 -0.1268 -0.2330 -0.0317 -0.0107 0.4933 0.0597 -0.1094 0.1136 0.0946 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0229 0.0183 0.0141 0.0103 0.0081 0.0053 0.0050 0.0046 0.0035 0.0034 1 FE 1s 0.2180 -0.0021 -0.0038 -0.1328 0.0050 0.3539 0.1272 -0.0789 -0.0118 0.1141 2 FE 1s 0.5960 -0.0084 -0.0146 -0.3988 0.0122 1.2265 0.4533 -0.3243 -0.0435 0.4230 3 FE 1s 0.1708 0.0071 0.0081 -0.0459 0.0117 -0.3492 -0.1733 0.2827 0.0181 -0.1544 4 FE 1s -2.1050 0.0012 0.0385 1.6832 -0.0928 -3.9147 -1.2384 0.1584 0.1563 -2.0106 5 FE 1s 3.6595 -0.0672 0.1413 -5.3974 0.1556 -4.3299 -0.8367 -3.4161 -0.3007 6.7114 6 FE 1s 0.0609 -0.0043 0.0121 -0.2191 0.0068 -0.5938 -0.1442 -0.2757 0.0004 0.1440 7 FE 2px -0.0003 -0.0356 0.0374 -0.0021 -0.0310 -0.0361 0.1138 0.0141 -0.0464 -0.0048 8 FE 2px -0.0027 -0.2933 0.3172 -0.0190 -0.2766 -0.3451 1.0954 0.1365 -0.4783 -0.0505 9 FE 2px 0.0014 0.0895 -0.1350 0.0165 0.2079 0.3232 -1.0229 -0.1282 0.5389 0.0561 10 FE 2px 0.0089 0.7670 -0.8771 0.0659 0.9917 0.5118 -1.5215 -0.1654 1.2088 0.0694 11 FE 2px 0.0024 -0.0663 -0.1238 -0.0033 -0.1848 0.1806 -0.5936 -0.0829 -0.3304 -0.0160 12 FE 2pz -0.0027 -0.0009 0.0015 -0.0758 0.0036 -0.0881 -0.0193 -0.0674 0.0016 0.0207 13 FE 2pz -0.0254 -0.0076 0.0130 -0.6549 0.0314 -0.8429 -0.1838 -0.6633 0.0157 0.2202 14 FE 2pz -0.0500 0.0046 -0.0095 0.4367 -0.0225 0.7387 0.1636 0.5672 -0.0125 -0.2545 15 FE 2pz 0.5356 0.0299 -0.0628 1.2998 -0.0311 3.3015 0.7728 1.7326 0.0337 -1.3854 16 FE 2pz -0.6259 0.0177 -0.0380 1.1761 -0.0346 1.4336 0.3037 0.9556 0.0418 -1.1507 17 FE 3d0 -0.1549 -0.0014 0.0021 -0.4367 0.0161 0.0776 -0.0701 0.7041 -0.0110 0.0692 18 FE 3d0 0.0808 0.0000 -0.0018 0.7153 -0.0273 -0.3232 0.1343 -1.7807 0.0298 -0.1661 19 FE 3d0 -0.6409 -0.0030 0.0099 0.3988 -0.0146 -0.9798 -0.2430 -0.3370 0.0190 -0.2539 20 FE 3d1+ 0.0069 -0.2684 -0.5344 -0.0280 -0.5920 0.0250 -0.0925 -0.0107 0.1491 0.0034 21 FE 3d1+ -0.0141 0.4983 0.9487 0.0585 1.3220 -0.1453 0.4716 0.0605 -0.2613 -0.0054 22 FE 3d1+ -0.0043 -0.2365 0.4911 -0.0337 -0.5764 -0.0644 0.1720 0.0102 -0.2649 -0.0173 23 FE 3d2+ 0.0065 -0.3785 -0.5122 0.0206 0.4952 -0.0771 0.2100 0.0306 -0.1161 -0.0077 24 FE 3d2+ -0.0093 0.4671 0.8846 -0.0386 -1.0319 0.2262 -0.6564 -0.0932 0.1984 0.0148 25 FE 3d2+ 0.0006 0.2926 0.0987 0.0063 0.0483 0.0628 -0.1421 -0.0147 0.0981 0.0003 26 FE 4f0 -0.0072 -0.0011 0.0015 -0.0018 0.0002 -0.0228 0.0097 -0.0884 -0.0034 -0.0146 27 FE 4f1+ -0.0008 -0.0038 0.0045 -0.0051 0.0058 -0.0005 -0.0542 -0.0163 0.0084 0.0065 28 FE 4f2+ 0.0006 -0.0005 -0.0060 0.0058 0.0117 0.0345 -0.0412 0.0089 0.0315 -0.0019 29 FE 4f3+ -0.0026 0.0022 -0.0045 0.0025 0.0047 0.0607 0.0004 -0.0220 0.0143 -0.0179 30 O1 2pz 0.4344 -0.5870 0.3504 0.1836 0.1729 -0.1066 -0.3672 0.1818 0.0180 0.0131 31 O1 2pz -0.1396 0.3298 -0.2020 -0.1843 0.0175 0.2381 0.8489 -0.2649 -0.1739 0.0028 32 O1 2pz -0.5433 0.1129 -0.0467 0.3979 -0.0026 0.1141 0.9036 0.1161 -0.2001 -0.6636 33 O23 2pz 0.8727 0.5971 -0.3279 0.3124 -0.2009 -0.5011 0.0996 0.4642 -0.0202 0.0156 34 O23 2pz -0.2757 -0.3338 0.1750 -0.3290 0.0200 1.1501 -0.2905 -0.7752 0.1675 0.0427 35 O23 2pz -1.0841 -0.1061 0.0074 0.8219 -0.0229 0.9888 -0.5613 -0.0596 0.2847 -1.2811 36 N1 1s 0.0879 -0.0245 0.0282 -0.1437 -0.0046 -0.0446 0.0765 -0.0303 0.2191 -0.2676 37 N1 2px -0.1924 0.1253 -0.0010 0.2527 0.0649 0.0508 -0.1406 0.0812 -0.3633 0.4033 38 N1 2px -0.2468 0.0141 -0.0412 0.3297 0.4320 -0.0579 0.1609 0.1775 0.6168 -0.9506 39 N1 2py -0.3311 0.0483 -0.1489 0.4365 0.1008 0.0760 -0.2221 0.1445 -0.6096 0.6996 40 N1 2py -0.4258 0.2206 0.0210 0.5562 0.4435 -0.0810 0.2292 0.2944 1.0003 -1.6514 41 N1 2pz -0.2440 0.0854 -0.0418 0.4480 0.0758 0.0559 -0.1869 -0.0059 -0.4964 0.5966 42 N1 2pz -0.3304 0.1604 -0.0993 0.2944 0.5157 0.1194 0.1820 0.1725 0.8836 -1.3676 43 N2 1s 0.0441 0.0241 -0.0239 -0.0717 0.0170 0.0104 -0.0845 -0.0348 -0.1932 -0.1504 44 N2 2px 0.1925 0.1046 -0.1155 -0.2462 0.1665 0.0558 -0.2560 -0.1434 -0.6289 -0.4557 45 N2 2px 0.2441 0.1865 0.0076 -0.2784 0.6236 -0.0814 0.3629 -0.0819 1.0105 1.0436 46 N2 2pz -0.1218 -0.0850 0.0308 0.2195 -0.1133 -0.0523 0.2007 0.0423 0.4389 0.3338 47 N2 2pz -0.1645 -0.1548 0.0878 0.1078 -0.5205 0.1182 -0.1596 0.0326 -0.7614 -0.7532 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.0050 -0.0309 0.3645 -0.0709 0.2705 0.0508 0.7020 -0.0114 -0.0112 -0.0230 2 FE 1s 0.0355 -0.1210 1.5656 -0.3229 1.1976 0.2291 3.5137 -0.0552 -0.0571 -0.0998 3 FE 1s -0.0886 0.0595 -1.3807 0.3513 -1.1588 -0.2337 -4.4080 0.0663 0.0621 -0.0500 4 FE 1s 0.3620 0.3114 -0.1812 -0.3318 0.6870 0.1830 7.6270 -0.0661 -0.1707 -0.8986 5 FE 1s 1.2479 1.5803 -6.2059 -0.0995 -2.6334 -0.2489 9.7287 -0.2740 0.0963 2.1190 6 FE 1s 0.1193 0.1410 -0.5011 -0.0110 -0.1176 -0.0053 1.1515 -0.0069 -0.0490 -0.7532 7 FE 2px -0.0132 -0.0063 -0.0029 -0.0253 0.0107 -0.0884 0.0002 -0.0003 -0.0108 0.0004 8 FE 2px -0.1629 -0.0581 -0.0255 -0.2921 0.1334 -1.1450 0.0002 -0.0576 -0.1656 0.0054 9 FE 2px 0.2181 0.1018 0.0372 0.4354 -0.1941 1.6594 0.0009 0.0712 0.3943 -0.0167 10 FE 2px -0.3654 -0.4211 -0.1161 -1.0895 0.4194 -3.4346 -0.0274 0.2053 -3.0008 0.1624 11 FE 2px 0.0241 -0.0720 0.0046 -0.0954 0.0506 -0.4675 -0.0087 -0.2472 -0.0925 0.0009 12 FE 2pz -0.0206 -0.0242 0.0853 0.0002 0.0373 0.0058 -0.0371 0.0003 0.0000 -0.0015 13 FE 2pz -0.2425 -0.2905 1.0022 -0.0061 0.4607 0.0698 -0.6051 0.0086 0.0048 0.0428 14 FE 2pz 0.3359 0.4060 -1.4044 -0.0082 -0.6572 -0.0922 1.1374 -0.0164 -0.0074 -0.0040 15 FE 2pz -0.9237 -1.0873 3.6095 0.2781 1.5027 0.1267 -7.2054 0.1072 0.0171 -0.9042 16 FE 2pz -0.3720 -0.4496 1.6332 0.0511 0.5861 0.0408 -3.0784 0.0635 0.0300 0.3994 17 FE 3d0 -0.0157 -0.0259 0.1131 0.0152 0.1260 0.0108 -0.2045 0.0058 -0.0108 -0.2177 18 FE 3d0 0.0971 0.1307 -0.4802 -0.0691 -0.4287 -0.0345 1.0590 -0.0275 0.0395 0.8803 19 FE 3d0 0.2344 0.2447 -0.6703 -0.0597 -0.0039 0.0130 1.5844 0.0425 -0.1632 -2.5745 20 FE 3d1+ -0.0114 -0.0006 0.0002 -0.0346 0.0164 -0.1536 0.0043 0.1996 0.0286 0.0011 21 FE 3d1+ 0.0490 0.0238 0.0017 0.1560 -0.0703 0.6297 -0.0186 -0.8023 -0.0262 -0.0097 22 FE 3d1+ 0.2168 0.2040 0.1239 0.3356 -0.0623 0.2465 0.1138 2.7963 3.6602 -0.1471 23 FE 3d2+ -0.0012 0.0219 0.0026 0.0347 -0.0153 0.1356 0.0019 0.2059 0.0392 0.0023 24 FE 3d2+ -0.0005 -0.0789 -0.0124 -0.1279 0.0539 -0.4865 -0.0077 -0.7443 -0.2355 -0.0026 25 FE 3d2+ -0.0846 0.0159 0.0054 -0.0943 0.0346 -0.1394 0.0480 3.2800 0.0762 0.0522 26 FE 4f0 0.4644 0.4138 -0.4836 -0.1647 1.1356 0.1065 -0.2031 0.0017 0.0009 0.0576 27 FE 4f1+ -0.2569 1.1888 0.3196 0.5880 -0.0860 -0.2267 0.0019 -0.0303 -0.0935 0.0023 28 FE 4f2+ -1.0927 0.2662 -0.2363 -0.7468 0.1179 0.2647 -0.0038 -0.0611 0.1569 -0.0099 29 FE 4f3+ -0.6645 -0.4982 -0.3923 0.9600 0.4463 -0.0933 0.0965 -0.0010 0.0090 0.0990 30 O1 2pz -0.0294 -0.0444 0.0617 -0.0633 0.0716 -0.1051 -0.0021 0.1227 -0.2777 0.2061 31 O1 2pz 0.0858 0.0989 -0.0630 0.2826 -0.1811 0.5827 -0.3577 -0.3479 1.0005 -0.6162 32 O1 2pz -0.0665 0.0323 0.2701 0.1112 0.0038 0.9552 -0.6847 -0.9562 -0.7750 -0.2794 33 O23 2pz 0.0049 0.0047 0.1569 0.0497 0.0923 0.1292 -0.0031 -0.1341 0.3122 0.3599 34 O23 2pz -0.1271 -0.1057 -0.2422 -0.1768 -0.1184 -0.6454 -0.7241 0.3951 -1.0876 -1.0542 35 O23 2pz 0.0237 -0.1517 0.6378 -0.2254 0.2957 -0.9075 -1.2832 1.0213 0.7544 -0.6189 36 N1 1s 0.0114 0.0143 -0.0358 -0.0020 -0.0204 0.0276 0.0623 -0.0067 0.0033 -0.0030 37 N1 2px -0.0291 -0.0317 0.0889 -0.0422 0.0762 -0.1337 -0.0127 0.5253 -0.4429 0.3153 38 N1 2px -0.0599 -0.0917 0.3280 -0.0419 0.2198 0.0839 -0.0174 -0.9012 -1.0348 -0.3790 39 N1 2py -0.0199 -0.0448 0.1577 -0.0166 0.1106 -0.0817 -0.0290 -0.4818 0.2268 0.4517 40 N1 2py -0.0780 -0.1149 0.6075 -0.0845 0.4115 -0.1126 0.0484 0.9992 0.0590 -0.7255 41 N1 2pz -0.0302 -0.0471 0.1612 -0.0087 0.1001 -0.0819 -0.1098 0.1832 0.3898 -0.5575 42 N1 2pz -0.1309 -0.1426 0.5047 -0.1351 0.2212 -0.2289 -0.1019 -0.4706 -0.5208 0.3002 43 N2 1s 0.0081 0.0063 -0.0152 -0.0050 -0.0051 -0.0262 0.0319 0.0016 -0.0030 -0.0009 44 N2 2px 0.0115 0.0062 -0.0894 -0.0273 -0.0425 -0.1568 0.0196 -0.1429 -0.0662 -0.2693 45 N2 2px 0.0185 0.0472 -0.3577 -0.0401 -0.2061 -0.1671 -0.0116 0.3874 -0.3853 0.4583 46 N2 2pz -0.0196 -0.0168 0.0737 0.0122 0.0357 0.0967 -0.0640 -0.1710 -0.4253 -0.2431 47 N2 2pz 0.0111 -0.0229 0.2816 0.0910 0.0599 0.2883 -0.0247 0.4497 0.5476 0.1224 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0049 -0.0024 -0.0829 -0.0091 -0.1335 -0.0008 0.0001 -0.0138 0.0009 -0.0099 2 FE 1s 0.0273 -0.0130 -0.5382 -0.0617 -0.9773 0.0144 0.0058 0.2529 -0.0039 0.0479 3 FE 1s -0.0359 0.0150 0.9952 0.1077 1.4629 0.1081 -0.0105 -0.4889 0.0082 -0.1167 4 FE 1s 0.0726 -0.0217 -1.7451 -0.2102 -4.1439 -1.9308 0.0282 1.5341 0.0157 -1.0442 5 FE 1s -0.2292 -0.0364 5.9779 1.1947 36.9045 -0.5188 -0.1209 -12.3061 0.0981 3.4678 6 FE 1s -0.0132 0.0076 -0.1767 0.0338 1.5927 -1.5093 -0.0035 -0.5327 -0.0005 0.4933 7 FE 2px -0.0125 -0.0031 -0.0012 0.0152 -0.0001 -0.0001 -0.0234 0.0001 0.0496 0.0028 8 FE 2px 0.3559 -0.0314 0.0138 -0.2141 0.0105 -0.0043 0.0266 -0.0009 0.0048 0.0016 9 FE 2px -0.6697 0.0980 -0.0302 0.4933 -0.0224 0.0110 -0.1029 0.0022 0.0529 0.0007 10 FE 2px 3.0231 -0.7146 0.1654 -2.8829 0.1225 -0.0696 1.0099 -0.0159 -0.3273 -0.0156 11 FE 2px 1.7763 0.3776 0.0549 -0.8956 0.0473 -0.0440 -0.6864 -0.0043 -0.7973 -0.0227 12 FE 2pz -0.0010 0.0000 -0.0059 0.0008 0.0405 -0.0543 -0.0002 -0.0180 0.0002 0.0884 13 FE 2pz -0.0018 -0.0015 0.1336 0.0036 -0.1993 0.1638 -0.0008 -0.0210 0.0006 0.0164 14 FE 2pz 0.0024 0.0021 -0.3561 -0.0142 0.4171 -0.4396 0.0025 0.0412 -0.0009 0.0749 15 FE 2pz -0.0078 -0.0095 3.2893 0.1773 -1.6950 5.3770 -0.0283 -0.4154 -0.0399 0.5538 16 FE 2pz 0.0606 -0.0054 -0.5527 -0.2365 -8.4016 2.4566 0.0203 2.4283 -0.0113 -1.1812 17 FE 3d0 -0.0022 0.0018 0.0155 0.0023 -0.0514 -0.1138 -0.0004 -0.0180 -0.0001 -0.0061 18 FE 3d0 0.0087 -0.0069 -0.2516 -0.0219 0.3252 0.4822 0.0018 0.0687 -0.0019 0.1152 19 FE 3d0 0.0114 0.0263 -1.0477 -0.0960 -4.6763 -7.6107 0.0294 1.6699 0.1049 -3.9333 20 FE 3d1+ -0.1020 0.0139 0.0023 -0.0371 0.0007 -0.0010 -0.0274 0.0002 -0.0082 0.0001 21 FE 3d1+ 0.4909 -0.0721 -0.0198 0.3006 -0.0074 0.0055 0.1263 -0.0005 0.1327 0.0026 22 FE 3d1+ -1.8849 3.1377 0.0349 0.1844 -0.0253 0.0233 -1.0567 0.0054 -1.9167 -0.0480 23 FE 3d2+ 0.1090 0.0763 0.0039 -0.0471 0.0024 0.0001 0.0232 -0.0001 0.0022 0.0000 24 FE 3d2+ -0.4791 -0.4292 -0.0196 0.2229 -0.0099 0.0001 -0.1135 0.0007 0.0367 0.0011 25 FE 3d2+ 1.0900 2.3841 0.2243 -3.0293 0.1006 -0.0426 0.5250 -0.0189 -2.6451 -0.0764 26 FE 4f0 0.0002 -0.0011 -0.0219 -0.0033 -0.0037 0.0428 0.0014 -0.0046 0.0008 0.0076 27 FE 4f1+ 0.0096 -0.0214 0.0031 -0.0290 0.0007 0.0004 0.0168 -0.0007 -0.0186 -0.0009 28 FE 4f2+ 0.0176 0.0533 -0.0052 0.0677 -0.0010 -0.0020 -0.0196 0.0005 -0.0121 0.0001 29 FE 4f3+ -0.0029 0.0019 -0.0674 -0.0039 0.0073 -0.0245 -0.0009 0.0013 -0.0006 -0.0149 30 O1 2pz -0.2076 -0.1374 -0.1907 -0.1928 -0.0633 -0.0462 0.0234 0.0205 -0.0382 0.0222 31 O1 2pz 0.4873 0.5168 0.7213 0.8345 0.2703 0.1736 -0.1403 -0.1392 0.2074 -0.1865 32 O1 2pz -2.3058 -1.8764 -1.8256 0.6649 -4.2438 -2.5869 -0.0692 1.5570 0.7661 -0.7484 33 O23 2pz 0.2056 0.1399 -0.4101 0.1439 -0.1413 -0.0846 -0.0212 0.0428 0.0359 0.0489 34 O23 2pz -0.4909 -0.5232 1.5716 -0.6436 0.6097 0.3089 0.1288 -0.2881 -0.1885 -0.3935 35 O23 2pz 2.3447 1.9360 -3.4427 -1.2337 -8.3459 -5.2601 0.1341 3.0959 -0.7531 -1.5690 36 N1 1s -0.0796 0.0219 0.0087 0.0883 0.3905 -0.1878 1.1728 1.5828 0.0798 0.1132 37 N1 2px 0.1283 0.2355 0.2561 1.2648 -0.0201 -0.0829 -0.0695 0.0998 -0.8322 0.2328 38 N1 2px 0.7889 -0.7659 0.0270 1.3936 -1.1310 -0.6468 0.3691 0.2007 2.6719 -0.8474 39 N1 2py -0.3008 0.4449 0.6561 -0.5780 0.0023 -0.1574 0.1104 0.1827 0.7118 0.4556 40 N1 2py -0.1767 1.0491 0.3410 -1.3203 -1.8651 -1.1548 0.0962 0.3183 -2.1254 -1.6473 41 N1 2pz 0.1187 -0.6099 -0.7441 -0.0669 0.4259 0.4594 0.2223 0.1875 -0.3382 -0.8380 42 N1 2pz 0.2501 -1.1084 -1.1758 -0.0705 -0.2902 1.4049 -0.0146 0.0381 0.9822 3.0215 43 N2 1s 0.0740 -0.0220 0.0097 -0.0717 0.1992 -0.0991 -1.1484 0.8078 -0.0940 0.0550 44 N2 2px -0.1973 0.5170 -0.3478 0.0593 -0.0042 0.0941 0.0567 -0.1034 0.2233 -0.2431 45 N2 2px 0.2268 0.5243 -0.1068 -0.4356 1.1164 0.6526 0.2638 -0.1946 -0.5689 0.8942 46 N2 2pz -0.1258 0.6268 -0.3665 0.0002 0.2066 0.2343 -0.2224 0.0999 0.3751 -0.4001 47 N2 2pz -0.2447 1.1143 -0.5662 -0.0880 -0.1450 0.7024 0.0195 0.0115 -1.1203 1.4605 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0008 -0.0199 -0.0263 0.0001 2.4351 -0.1168 0.1107 2 FE 1s -0.0016 -0.0452 -0.0594 0.0011 2.5246 -0.1400 0.1467 3 FE 1s 0.0027 0.0718 0.0943 -0.0017 -1.6169 0.1279 -0.1366 4 FE 1s -0.0130 -0.2258 -0.2994 0.0045 1.5746 0.5454 0.8965 5 FE 1s -0.0485 -1.8382 -2.4184 -0.0473 -2.5284 -14.5033 -15.5430 6 FE 1s -0.0064 -0.1647 -0.2227 -0.0189 0.3662 -0.9060 -10.0609 7 FE 2px 0.1983 1.3439 -1.0208 0.4821 0.0000 -0.0007 -0.0001 8 FE 2px 0.0610 0.9298 -0.7060 0.3416 -0.0001 -0.0005 -0.0001 9 FE 2px 0.1099 -0.5677 0.4304 -0.2268 0.0002 0.0004 0.0000 10 FE 2px -0.9307 0.6549 -0.4881 0.5604 -0.0004 -0.0008 0.0001 11 FE 2px -0.3309 -1.0069 0.8930 5.7652 0.0013 -0.0014 -0.0081 12 FE 2pz 0.0041 1.0716 1.3981 -0.0292 0.0133 0.0558 0.0133 13 FE 2pz 0.0035 0.7382 0.9637 -0.0194 -0.0054 0.0476 0.0123 14 FE 2pz -0.0036 -0.4509 -0.5896 0.0100 0.0496 -0.0525 -0.0179 15 FE 2pz 0.0269 0.8135 1.0756 0.0058 -0.7504 0.2285 0.2466 16 FE 2pz 0.0221 0.5068 0.6717 0.0263 0.4072 7.2526 8.5676 17 FE 3d0 0.0002 0.0040 0.0053 0.0000 -0.0186 0.0010 -0.0035 18 FE 3d0 -0.0010 -0.0476 -0.0623 0.0009 0.1094 -0.0021 0.0166 19 FE 3d0 -0.0270 -0.1233 -0.1784 -0.0150 0.5559 -0.0349 0.3473 20 FE 3d1+ -0.0037 0.0022 -0.0016 0.0030 -0.0001 0.0000 0.0000 21 FE 3d1+ 0.0310 -0.0159 0.0117 -0.0210 0.0002 -0.0001 -0.0002 22 FE 3d1+ 1.4133 -0.0841 0.0367 -1.3088 -0.0003 0.0021 0.0027 23 FE 3d2+ 0.0117 0.0031 -0.0026 -0.0110 0.0000 -0.0001 0.0000 24 FE 3d2+ -0.0916 -0.0117 0.0099 0.0451 0.0002 0.0004 -0.0002 25 FE 3d2+ 0.2920 -0.0003 0.0258 1.0635 0.0002 0.0003 -0.0007 26 FE 4f0 0.0004 0.0041 0.0059 -0.0004 -0.0051 0.0028 0.0001 27 FE 4f1+ 0.0066 0.0052 -0.0053 -0.0029 0.0000 0.0002 0.0000 28 FE 4f2+ 0.0066 -0.0051 0.0050 0.0116 0.0001 0.0001 0.0000 29 FE 4f3+ -0.0003 -0.0005 -0.0019 0.0007 0.0036 0.0035 0.0023 30 O1 2pz -0.0426 0.0081 0.0005 -0.0041 0.0073 -0.0082 0.0010 31 O1 2pz 0.3079 -0.0741 0.0849 0.0123 -0.0918 0.0642 -0.0047 32 O1 2pz -0.9176 0.2579 -0.0693 -1.4439 0.3189 0.1555 0.5614 33 O23 2pz 0.0422 0.0017 0.0121 0.0032 0.0147 -0.0163 0.0020 34 O23 2pz -0.3060 0.1155 -0.0305 -0.0107 -0.1837 0.1288 -0.0088 35 O23 2pz 0.9034 -0.0250 0.3618 1.4320 0.6384 0.3065 1.1179 36 N1 1s -0.1497 -0.0748 0.0001 0.3098 0.0555 0.2781 0.0402 37 N1 2px -0.7610 0.0503 -0.0329 0.1301 0.0057 0.0360 -0.0236 38 N1 2px 1.5624 -0.0291 0.1228 -0.6955 0.0814 -0.1768 0.1408 39 N1 2py -0.0170 -0.0151 0.0116 0.0661 0.0092 0.0581 -0.0404 40 N1 2py 0.1164 0.2714 0.0008 -0.3897 0.1422 -0.2948 0.2441 41 N1 2pz 0.4583 -0.0066 0.0701 0.0637 0.0026 0.1533 0.0513 42 N1 2pz -1.2099 0.2173 -0.2210 -0.4757 0.0814 -1.0189 -0.4831 43 N2 1s 0.1492 0.0284 -0.0609 -0.3076 0.0274 0.1402 0.0214 44 N2 2px -0.3989 0.0131 -0.0065 0.1225 -0.0056 -0.0338 0.0234 45 N2 2px 0.8926 0.0390 -0.1688 -0.6807 -0.0818 0.1705 -0.1396 46 N2 2pz -0.4623 0.0541 -0.0099 -0.0636 0.0009 0.0774 0.0261 47 N2 2pz 1.2275 -0.2559 0.1817 0.4811 0.0415 -0.5110 -0.2430 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9898 1.9850 1.9716 1.0016 1.0016 0.0173 0.0075 0.0066 0.0048 0.0035 1 FE 2py 0.1318 -0.0852 0.0282 -0.0021 -0.0010 0.0461 -0.0498 -0.0244 -0.1125 0.0484 2 FE 2py 0.8699 -0.5712 0.1942 -0.0155 -0.0071 0.3817 -0.4509 -0.2286 -1.0914 0.4987 3 FE 2py 0.4505 -0.3171 0.0740 0.0058 0.0083 -0.1243 0.3405 0.1695 1.0375 -0.5600 4 FE 2py 0.0258 0.0075 -0.2074 0.0695 0.0499 -1.0162 1.3084 0.3373 1.4008 -1.2115 5 FE 2py 0.1918 0.3862 0.0794 -0.0734 -0.0659 0.0140 -0.0816 0.2995 0.6285 0.3252 6 FE 3d2- 0.0099 0.0391 0.1136 1.2338 -0.2996 -0.1405 -0.6296 -0.3262 0.3448 -0.1222 7 FE 3d2- 0.0238 0.0600 0.0773 0.3176 -0.0921 0.0953 1.2491 0.4794 -0.9306 0.2164 8 FE 3d2- -0.0239 -0.0414 0.0463 -0.0288 0.0023 0.2120 -0.0348 0.0680 -0.1450 0.0700 9 FE 3d1- 0.0231 0.0649 0.1096 0.3143 1.2384 0.0023 -0.3315 0.7371 0.0224 -0.1444 10 FE 3d1- 0.0412 0.0922 0.0811 0.0686 0.3252 -0.0402 0.7847 -1.5761 -0.3560 0.2536 11 FE 3d1- 0.1782 0.3664 0.1601 -0.1369 -0.1387 0.4035 -0.6316 -0.0864 -0.1049 0.2725 12 FE 4f3- -0.0019 0.0018 -0.0001 -0.0002 -0.0001 0.0053 -0.0121 -0.0076 -0.0310 0.0246 13 FE 4f2- -0.0007 0.0019 -0.0028 0.0008 0.0002 0.0018 -0.0171 -0.0077 -0.0426 0.0316 14 FE 4f1- 0.0001 -0.0001 0.0008 -0.0003 -0.0001 0.0089 -0.0037 -0.0099 0.0172 0.0134 15 O23 2pz -0.1360 -0.0862 0.7918 -0.1651 -0.0777 -1.1892 -0.2772 0.1354 -0.5033 0.0340 16 O23 2pz -0.1402 -0.1262 0.6372 -0.1535 -0.0718 0.6702 0.0778 0.1521 1.2023 -0.2996 17 O23 2pz 0.1347 0.2960 0.1708 -0.0860 -0.0882 0.2123 0.2001 0.2951 1.3768 -0.3981 18 N1 1s 0.0881 0.1716 0.0443 -0.0262 -0.0234 0.0553 -0.0465 -0.0352 -0.1479 -0.3475 19 N1 2px -0.2182 -0.4333 -0.1010 0.0795 0.0615 -0.1004 0.1890 0.0740 0.2074 0.5569 20 N1 2px -0.1980 -0.3965 -0.1186 0.0975 0.0838 -0.1686 0.3703 -0.2927 -0.3142 -0.9001 21 N1 2py -0.3700 -0.7381 -0.1870 0.1311 0.1169 -0.2267 0.2940 0.0274 0.3924 0.9807 22 N1 2py -0.4641 -0.9198 -0.2151 0.2222 0.1941 -0.2117 0.8164 -0.5125 -0.5899 -1.5972 23 N1 2pz -0.3093 -0.6147 -0.1457 0.1027 0.0995 -0.1566 0.2126 -0.0281 0.3523 0.7882 24 N1 2pz -0.3679 -0.7364 -0.2037 0.1844 0.1660 -0.2889 0.8124 -0.3593 -0.3740 -1.3910 25 N2 2py 0.0038 0.0058 -0.0061 -0.0033 0.0052 -0.0263 -0.0162 -0.0509 0.0166 0.0069 26 N2 2py -0.0613 -0.1173 -0.0047 0.0266 0.0245 0.0425 0.0848 -0.0062 -0.0278 -0.0221 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0130 0.0230 -0.0038 -0.0894 0.0104 0.0020 -0.0002 0.0118 0.0023 -0.0161 2 FE 2py -0.1579 0.2682 -0.0368 -1.1545 0.1346 0.1156 -0.0080 -0.3586 0.0578 0.2089 3 FE 2py 0.2163 -0.3965 0.0622 1.6745 -0.3458 -0.2017 0.0185 0.6745 -0.1557 -0.4841 4 FE 2py -0.4008 0.9631 -0.2514 -3.4754 2.9057 0.6679 -0.1280 -3.0551 1.0284 2.8693 5 FE 2py 0.0228 0.0794 -0.0628 -0.4848 -0.0533 0.3700 -0.0278 -1.7624 -0.3053 0.9202 6 FE 3d2- -0.0046 0.0292 -0.0176 -0.1399 -0.0016 0.1765 0.0008 0.1084 0.0829 -0.0646 7 FE 3d2- 0.0202 -0.1074 0.0609 0.5064 -0.0807 -0.6667 -0.0006 -0.4820 -0.4544 0.3106 8 FE 3d2- 0.0563 -0.0939 -0.0201 0.1235 -0.5910 2.7895 0.0383 1.1724 2.3608 -3.5261 9 FE 3d1- -0.0027 0.0331 0.0079 -0.1645 0.0058 -0.1848 0.0013 0.0965 -0.0269 0.0466 10 FE 3d1- 0.0271 -0.1441 -0.0076 0.6623 -0.1261 0.7396 -0.0018 -0.4640 0.1119 -0.3514 11 FE 3d1- 0.3008 -0.2959 0.1423 0.2653 -2.9229 -3.3230 0.1135 1.8119 -3.4373 0.3109 12 FE 4f3- 0.9506 1.0316 0.0361 0.1540 0.0082 0.0032 0.0562 -0.0002 0.0052 0.0017 13 FE 4f2- 0.9724 -0.8477 -0.4956 -0.2344 0.1632 -0.0220 -0.0023 0.0163 0.0581 0.0649 14 FE 4f1- 0.3329 -0.3312 1.3211 -0.1512 0.0852 0.0439 -0.0019 -0.0117 0.0285 0.0287 15 O23 2pz 0.0528 -0.0881 0.0369 0.2051 -0.5413 0.1165 0.0146 -0.3466 -0.2556 -0.2992 16 O23 2pz -0.2067 0.3800 -0.1060 -1.0848 1.8769 -0.2437 -0.0544 0.8103 0.9892 1.3006 17 O23 2pz 0.1316 0.2116 -0.0911 -1.6111 -1.0191 -1.4661 -0.0183 -4.0738 -3.2812 1.9479 18 N1 1s -0.0037 -0.0035 0.0017 0.0490 0.0067 -0.0149 0.0053 0.1255 -0.0526 -0.1234 19 N1 2px 0.0084 0.0133 -0.0089 -0.0957 -0.3396 0.4981 -0.9678 0.3356 -0.3465 0.6076 20 N1 2px 0.0493 0.0991 0.0025 -0.1648 0.0753 -0.8401 -0.9713 0.1668 -1.0063 1.4985 21 N1 2py -0.0144 0.0424 -0.0179 -0.2519 0.2408 0.0955 0.5436 0.2013 -0.8101 -0.4699 22 N1 2py -0.0642 0.0498 -0.0134 -0.1466 0.9665 0.0333 0.5171 -0.5905 -0.4131 0.1874 23 N1 2pz 0.0069 0.0145 -0.0071 -0.1585 -0.6397 -0.5378 0.0384 -0.2162 1.0329 -0.0101 24 N1 2pz -0.0984 0.1668 -0.0183 -0.4651 0.7478 0.8313 -0.0112 -0.4000 2.0044 -0.2960 25 N2 2py -0.0057 0.0174 -0.0009 -0.0421 0.3584 -0.3942 -0.5768 -0.1769 -0.0749 -0.7526 26 N2 2py 0.0147 0.0244 -0.0049 0.0812 0.3397 0.7279 -0.5705 -0.4287 0.6686 -1.2158 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0002 -0.0202 0.0536 -0.1907 1.7484 0.1627 2 FE 2py 0.0003 0.0256 0.0054 -0.0567 1.2109 0.1207 3 FE 2py -0.0020 -0.0970 0.0559 -0.1112 -0.7419 -0.0915 4 FE 2py 0.0118 0.9714 -0.3370 0.9360 0.9015 0.3997 5 FE 2py 0.0551 -0.6164 -0.7006 0.3742 -0.2524 5.9266 6 FE 3d2- 0.0007 -0.0202 -0.0010 0.0124 -0.0017 0.0089 7 FE 3d2- -0.0048 0.1028 -0.0310 -0.0949 0.0061 -0.0412 8 FE 3d2- -0.0075 -0.4559 2.5344 0.3825 -0.1756 -1.0581 9 FE 3d1- 0.0006 -0.0258 -0.0094 0.0031 0.0038 -0.0018 10 FE 3d1- -0.0048 0.1246 0.1280 -0.0256 -0.0247 -0.0038 11 FE 3d1- -0.0073 -1.0914 -1.8058 -1.5235 -0.3283 -1.2722 12 FE 4f3- -0.0459 0.0002 0.0008 0.0021 -0.0013 -0.0020 13 FE 4f2- -0.0011 0.0184 0.0118 0.0079 0.0048 -0.0125 14 FE 4f1- -0.0005 0.0162 -0.0179 -0.0045 0.0052 -0.0040 15 O23 2pz -0.0049 -0.0345 0.0632 -0.0721 -0.0086 0.0067 16 O23 2pz 0.0165 0.2133 -0.3556 0.5225 0.1814 -0.0535 17 O23 2pz -0.0004 0.1771 -1.1516 -1.5974 0.0505 2.5205 18 N1 1s -0.0493 2.0117 0.1028 0.2921 0.0009 0.5068 19 N1 2px -1.1077 0.1010 0.7187 0.0485 -0.0041 0.0606 20 N1 2px 1.5231 0.0691 -2.1212 -0.2173 0.1313 -0.4031 21 N1 2py 0.6301 0.0650 -0.0223 0.7891 0.0763 0.1767 22 N1 2py -0.8897 0.4455 0.2082 -1.7148 -0.0658 -1.1149 23 N1 2pz -0.0016 0.3834 -0.5996 -0.8175 -0.0622 0.1360 24 N1 2pz -0.0030 -0.0323 1.7433 2.1795 0.3746 -0.9404 25 N2 2py -0.6347 -0.0982 -0.6408 0.3485 0.0401 0.0449 26 N2 2py 0.8638 0.2326 1.9532 -0.6633 -0.1437 -0.2261 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4891 0.4773 0.9606 1.8228 3.6472 0.1252 0.0625 2px 4.2578 0.0000 0.0000 1.5168 3.6345 1.1568 2.4023 2pz 4.7671 0.0000 0.0000 1.6695 3.3306 2.4490 1.2222 3d0 1.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2678 0.0000 0.0000 1.9164 3.2374 3.5838 -0.0340 3d2- 2.1479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8191 0.4773 0.9606 6.9253 13.8497 7.3148 3.6531 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01409550 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01296167 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.63018804 0.00000000 0.00000000 -214.55368273 0.00000000 -453.15752474 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.58405905 0.00000000 0.00000000 -30.51591115 0.00000000 3.64027363 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.22541569 0.00000000 0.00000000 119.34017366 0.00000000 -238.56558935 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.14624029 0.00000000 0.00000000 -17.04401844 0.00000000 34.19025872 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00041414 -0.00023108 0.00025436 -0.00026227 0.00017515 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM 0.00124981 -0.00128142 0.00124083 -0.00127207 -0.00006285 ATVX -0.00015151 0.00018530 -0.00004571 0.00017264 0.00016072 AIVX 0.00013661 -0.00011800 0.00010499 -0.00010350 0.00002010 VJAIP 0.00000000 0.00000000 -0.00001055 0.00000000 -0.00001055 VJAIM 0.00000000 0.00000000 0.00001205 0.00000000 0.00001205 BVATP 0.00009010 -0.00010801 0.00009467 -0.00011127 -0.00003451 BVATM -0.00023695 0.00023326 -0.00023661 0.00023351 -0.00000679 BJATP 0.00000000 0.00000000 -0.00000573 0.00000000 -0.00000573 BJATM 0.00000000 0.00000000 -0.00002886 0.00000000 -0.00002886 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00150220 -0.00131996 0.00137945 -0.00134296 0.00021873 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00031972 0.00019541 -0.00001359 0.00020852 0.00071006 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM -0.00157529 0.00161024 -0.00155310 0.00160207 0.00008391 ATVX 0.00012795 -0.00035656 -0.00053046 -0.00033449 -0.00109357 AIVX -0.00063244 0.00004273 -0.00125084 0.00003112 -0.00180943 VJAIP 0.00000000 0.00000000 -0.00012678 0.00000000 -0.00012678 VJAIM 0.00000000 0.00000000 -0.00028168 0.00000000 -0.00028168 BVATP -0.00017627 0.00012876 -0.00018023 0.00012902 -0.00009872 BVATM 0.00029951 -0.00029803 0.00029381 -0.00029975 -0.00000445 BJATP 0.00000000 0.00000000 0.00005795 0.00000000 0.00005795 BJATM 0.00000000 0.00000000 -0.00012185 0.00000000 -0.00012185 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00163682 0.00132254 -0.00370678 0.00133649 -0.00268457 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6730 -3.1070 -3.1057 -1.5536 -1.5365 -0.9700 -0.9109 -0.8225 -0.7979 -0.7486 1 FE 1s 0.6127 -0.0012 0.0000 -0.0394 0.0010 -0.0812 -0.0001 -0.0535 -0.0001 0.0001 2 FE 1s 1.0858 -0.0031 -0.0001 -0.0819 0.0021 -0.1745 -0.0003 -0.0965 -0.0001 0.0002 3 FE 1s 0.7221 0.0013 0.0001 -0.0666 0.0016 -0.1427 0.0001 -0.1659 -0.0003 0.0004 4 FE 1s 0.0235 0.0009 0.0000 0.1723 -0.0048 0.2426 0.0001 0.0370 0.0004 -0.0016 5 FE 1s -0.0081 -0.0023 -0.0001 -0.0133 0.0007 -0.0566 -0.0005 0.0264 0.0000 0.0007 6 FE 1s 0.0007 0.0000 0.0000 -0.0041 0.0001 0.0117 0.0000 0.0471 0.0001 0.0000 7 FE 2px 0.0000 0.0057 0.1577 -0.0002 -0.0090 0.0000 0.0127 0.0000 -0.0117 0.0049 8 FE 2px 0.0000 0.0377 1.0461 -0.0016 -0.0633 -0.0003 0.0908 0.0001 -0.0835 0.0348 9 FE 2px 0.0001 0.0199 0.5512 -0.0006 -0.0199 -0.0001 0.0308 0.0002 -0.0652 0.0509 10 FE 2px 0.0000 -0.0001 0.0050 0.0014 0.0466 0.0009 -0.0714 -0.0005 0.1081 -0.0622 11 FE 2px 0.0001 0.0000 0.0002 0.0000 -0.0025 0.0001 -0.0034 -0.0002 0.2172 -0.2163 12 FE 2pz -0.0001 -0.1571 0.0057 0.0100 -0.0002 0.0153 0.0000 -0.0168 0.0000 0.0000 13 FE 2pz -0.0007 -1.0412 0.0376 0.0697 -0.0017 0.1091 0.0001 -0.1197 0.0000 0.0000 14 FE 2pz 0.0004 -0.5541 0.0199 0.0277 -0.0006 0.0315 -0.0001 -0.1053 0.0002 0.0001 15 FE 2pz -0.0007 -0.0046 0.0005 -0.0651 0.0014 -0.0444 0.0010 0.2924 -0.0001 -0.0001 16 FE 2pz 0.0009 0.0022 -0.0001 0.0106 -0.0004 0.0430 0.0002 0.1808 -0.0002 -0.0007 17 FE 3d0 0.0010 0.0002 0.0000 0.0066 0.0001 0.0614 -0.0010 -0.0105 -0.0020 -0.0010 18 FE 3d0 0.0014 0.0035 -0.0001 0.0070 0.0000 0.0405 -0.0005 0.0115 -0.0009 -0.0004 19 FE 3d0 0.0001 -0.0081 0.0000 0.0114 -0.0002 0.0031 -0.0006 0.0257 0.0000 -0.0003 20 FE 3d1+ 0.0000 0.0002 0.0026 -0.0010 -0.0371 -0.0011 0.1531 0.0000 0.0557 -0.1015 21 FE 3d1+ 0.0000 0.0001 0.0012 -0.0009 -0.0321 -0.0008 0.0756 0.0001 0.0654 -0.0984 22 FE 3d1+ 0.0000 0.0002 0.0016 -0.0002 0.0012 -0.0006 0.0282 -0.0002 0.1398 -0.1465 23 FE 3d2+ 0.0000 -0.0001 -0.0002 0.0008 0.0230 0.0012 -0.0556 -0.0002 -0.1186 -0.0498 24 FE 3d2+ 0.0007 -0.0001 -0.0004 0.0002 0.0180 -0.0004 -0.0229 -0.0009 -0.0945 -0.0160 25 FE 3d2+ -0.0002 0.0000 0.0014 0.0003 0.0073 0.0001 -0.0453 -0.0004 -0.1690 0.1475 26 FE 4f0 -0.0003 -0.0009 0.0000 0.0011 -0.0001 0.0001 0.0001 -0.0010 0.0009 -0.0008 27 FE 4f1+ 0.0000 0.0000 0.0009 0.0000 0.0012 -0.0001 -0.0036 -0.0006 0.0003 -0.0001 28 FE 4f2+ 0.0000 -0.0003 -0.0004 -0.0001 -0.0018 0.0001 0.0023 0.0009 0.0012 0.0039 29 FE 4f3+ 0.0000 0.0003 0.0003 0.0012 0.0000 0.0008 0.0000 -0.0010 0.0000 0.0001 30 H1 1s 0.0002 0.0005 -0.0001 0.0689 0.0979 -0.1272 0.1887 0.0247 0.0080 0.0433 31 H1 1s -0.0005 0.0010 -0.0005 0.0008 0.0127 -0.0485 0.0790 0.0486 0.0893 -0.0526 32 H2 1s 0.0004 0.0009 0.0001 0.1302 -0.1031 -0.2530 -0.1900 0.0491 -0.0083 -0.0434 33 H2 1s -0.0010 0.0018 0.0004 0.0003 -0.0125 -0.0959 -0.0791 0.0971 -0.0892 0.0528 34 O1 1s -0.0006 -0.0032 -0.0037 -0.2600 -0.3538 -0.0067 0.0535 0.0262 0.0266 0.0106 35 O1 1s -0.0001 0.0048 0.0060 0.2993 0.4166 0.0183 -0.0946 -0.0300 0.0120 -0.1036 36 O1 2px -0.0005 -0.0034 -0.0037 0.0146 0.0316 -0.2653 0.3936 0.0605 0.0276 0.0776 37 O1 2px -0.0002 -0.0045 -0.0023 0.0057 0.0047 -0.2141 0.3283 0.0253 -0.0096 0.0932 38 O1 2px 0.0016 -0.0006 -0.0002 0.0231 0.0122 -0.0150 0.0605 -0.0266 -0.1058 0.1050 39 O23 1s -0.0012 -0.0062 0.0041 -0.4922 0.3735 -0.0132 -0.0540 0.0526 -0.0265 -0.0104 40 O23 1s 0.0000 0.0083 -0.0060 0.5659 -0.4394 0.0367 0.0963 -0.0609 -0.0125 0.1038 41 O23 2px 0.0006 0.0033 -0.0008 -0.0134 0.0219 0.2643 0.0965 -0.0600 0.4422 0.5875 42 O23 2px 0.0004 0.0042 0.0016 -0.0055 0.0041 0.2129 0.0870 -0.0251 0.3327 0.5213 43 O23 2px -0.0018 0.0007 0.0002 -0.0228 0.0082 0.0139 0.0118 0.0270 -0.1927 0.3315 44 O23 2py 0.0009 0.0056 -0.0042 -0.0234 0.0252 0.4576 0.4025 -0.1049 -0.2229 -0.2494 45 O23 2py 0.0005 0.0071 -0.0037 -0.0097 0.0034 0.3686 0.3319 -0.0440 -0.2029 -0.1930 46 O23 2py -0.0027 0.0010 -0.0004 -0.0393 0.0117 0.0250 0.0629 0.0465 -0.0103 -0.0695 47 N1 1s 0.0020 -0.0023 0.0017 0.0040 -0.0009 0.0253 0.0074 0.1522 0.0844 -0.0737 48 N1 2px 0.0001 0.0018 -0.0009 -0.0060 0.0015 -0.0574 -0.0178 -0.3643 -0.2087 0.1758 49 N1 2px -0.0009 0.0010 -0.0033 -0.0041 -0.0142 -0.0408 -0.0053 -0.3001 -0.3349 0.2982 50 N1 2py 0.0001 0.0031 -0.0019 -0.0104 0.0006 -0.0992 -0.0303 -0.6304 -0.3718 0.3249 51 N1 2py -0.0016 0.0018 -0.0013 -0.0064 0.0040 -0.0709 -0.0360 -0.5194 -0.3902 0.3253 52 N1 2pz 0.0002 0.0023 -0.0016 -0.0093 0.0005 -0.0812 -0.0235 -0.5042 -0.3106 0.2600 53 N1 2pz -0.0020 0.0066 -0.0018 -0.0058 -0.0006 -0.0798 -0.0266 -0.6252 -0.3271 0.3004 54 N2 1s 0.0010 -0.0012 -0.0015 0.0020 0.0008 0.0128 -0.0074 0.0762 -0.0844 0.0734 55 N2 2px -0.0001 -0.0019 -0.0019 0.0061 0.0007 0.0578 -0.0347 0.3647 -0.4262 0.3679 56 N2 2px 0.0008 -0.0012 -0.0026 0.0037 -0.0039 0.0415 -0.0335 0.3011 -0.5057 0.4305 57 N2 2pz 0.0001 0.0012 0.0014 -0.0047 -0.0001 -0.0409 0.0231 -0.2524 0.3102 -0.2589 58 N2 2pz -0.0009 0.0034 0.0017 -0.0030 0.0009 -0.0405 0.0264 -0.3132 0.3270 -0.2990 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0157 -1.0181 -0.9610 -0.1868 -0.1550 -0.1419 -0.0891 -0.0708 -0.0404 -0.0103 1 FE 1s 0.0006 0.0003 -0.0001 -0.0349 0.0001 0.0155 -0.0530 0.0000 0.0000 0.0026 2 FE 1s 0.0018 0.0009 -0.0005 -0.0822 0.0001 0.0259 -0.1209 0.0000 0.0001 0.0091 3 FE 1s 0.0001 -0.0001 0.0002 -0.0579 0.0001 0.0642 -0.1091 0.0000 0.0001 -0.0081 4 FE 1s 0.0432 0.0038 0.0019 0.5350 -0.0006 -0.0964 1.0412 0.0011 -0.0020 -0.9288 5 FE 1s -0.0086 -0.0006 -0.0007 0.0395 0.0003 0.7784 2.6146 0.0040 -0.0013 -0.4343 6 FE 1s -0.0025 -0.0003 0.0000 0.9488 -0.0003 -0.4186 -1.7768 -0.0024 0.0010 0.3819 7 FE 2px -0.0001 0.0012 0.0027 0.0000 0.0055 0.0000 0.0000 0.0047 0.0018 -0.0003 8 FE 2px -0.0009 0.0085 0.0198 0.0000 0.0401 0.0000 0.0000 0.0345 0.0130 -0.0025 9 FE 2px -0.0005 0.0047 -0.0119 0.0000 -0.0186 0.0000 0.0000 0.0269 0.0147 -0.0009 10 FE 2px 0.0022 -0.0205 0.0058 0.0002 0.5448 -0.0001 0.0014 -1.0368 0.1277 0.0193 11 FE 2px 0.0012 -0.0118 0.0773 -0.0004 -1.8960 -0.0004 -0.0018 1.4332 -0.7573 -0.0674 12 FE 2pz 0.0006 0.0001 0.0000 0.0004 0.0000 -0.0052 0.0032 0.0000 0.0000 -0.0082 13 FE 2pz 0.0042 0.0007 -0.0002 0.0025 0.0000 -0.0378 0.0231 0.0001 0.0001 -0.0603 14 FE 2pz 0.0028 0.0003 -0.0001 0.0462 0.0000 0.0206 0.0715 0.0001 0.0000 -0.0265 15 FE 2pz -0.0172 -0.0021 -0.0002 -0.4248 0.0004 -0.4673 -0.7133 -0.0009 0.0013 0.9752 16 FE 2pz 0.0138 0.0014 0.0001 0.4104 -0.0009 2.3432 0.5516 -0.0007 -0.0045 -2.9306 17 FE 3d0 1.2202 0.1263 0.0050 -0.0177 0.0000 -0.0280 -0.0259 -0.0001 -0.0003 -0.1164 18 FE 3d0 0.3573 0.0381 0.0010 -0.0168 0.0000 -0.0024 -0.0301 -0.0002 -0.0002 -0.1241 19 FE 3d0 0.0127 0.0019 0.0000 0.0951 0.0002 -0.3769 0.3535 0.0010 0.0016 1.4373 20 FE 3d1+ 0.0511 -0.4432 -1.1784 0.0001 0.0091 -0.0001 0.0002 -0.0412 0.0854 -0.0014 21 FE 3d1+ 0.0146 -0.1290 -0.3162 0.0000 -0.0330 0.0000 0.0000 0.0454 0.0284 -0.0011 22 FE 3d1+ 0.0000 -0.0031 0.0994 -0.0002 0.2572 0.0002 -0.0006 0.1919 -0.0974 0.0213 23 FE 3d2+ 0.1193 -1.1639 0.4679 0.0000 0.0226 0.0002 -0.0001 0.0561 0.0442 -0.0012 24 FE 3d2+ 0.0321 -0.3216 0.1201 0.0000 0.0162 0.0001 0.0001 -0.0371 0.0498 -0.0016 25 FE 3d2+ -0.0028 0.0286 -0.1220 -0.0002 -0.0860 0.0001 -0.0015 0.9370 -0.3919 0.0293 26 FE 4f0 -0.0017 -0.0001 0.0002 -0.0008 0.0001 0.0006 -0.0014 0.0006 0.0006 0.0038 27 FE 4f1+ -0.0001 0.0004 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0004 0.0002 28 FE 4f2+ 0.0000 -0.0008 0.0009 0.0001 0.0000 -0.0003 0.0000 -0.0010 -0.0027 -0.0006 29 FE 4f3+ -0.0001 0.0000 0.0000 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0015 30 H1 1s 0.0192 0.0025 0.0383 0.0153 -0.0043 -0.0216 0.0422 -0.0385 0.0456 0.0033 31 H1 1s 0.0059 -0.0069 0.0612 -0.0611 -0.0750 0.0306 -0.1771 0.3691 -0.2391 -0.1033 32 H2 1s 0.0382 0.0035 -0.0379 0.0306 0.0043 -0.0432 0.0841 0.0387 -0.0455 0.0078 33 H2 1s 0.0098 0.0086 -0.0613 -0.1225 0.0745 0.0617 -0.3534 -0.3706 0.2395 -0.1906 34 O1 1s 0.0080 -0.0113 0.0621 0.0404 -0.0386 -0.0391 0.0599 -0.0500 0.0331 -0.0249 35 O1 1s -0.0263 0.0237 -0.0938 -0.1278 0.2064 0.1230 -0.2241 0.0422 -0.0288 0.0386 36 O1 2px 0.0314 -0.0035 0.0872 -0.0264 0.0623 0.0226 -0.0305 0.1075 -0.1028 -0.0270 37 O1 2px 0.0390 -0.0039 0.0950 0.0025 0.1213 0.0511 0.0096 0.0723 -0.1460 -0.0115 38 O1 2px 0.0123 0.0034 -0.0033 0.2513 0.4258 -0.0984 0.7316 -1.8776 1.3452 0.0325 39 O23 1s 0.0124 0.0132 -0.0620 0.0806 0.0385 -0.0780 0.1192 0.0502 -0.0331 -0.0539 40 O23 1s -0.0446 -0.0312 0.0930 -0.2554 -0.2061 0.2455 -0.4475 -0.0429 0.0286 0.0861 41 O23 2px -0.0152 -0.1371 0.0126 0.0263 0.1077 -0.0224 0.0303 -0.0538 -0.1247 0.0238 42 O23 2px -0.0235 -0.1337 0.0090 -0.0026 0.0733 -0.0509 -0.0098 -0.0924 -0.1854 0.0075 43 O23 2px -0.0123 -0.0009 -0.1000 -0.2515 0.7441 0.0989 -0.7290 -0.3828 0.9520 0.0667 44 O23 2py -0.0605 0.0645 0.0923 0.0457 0.0096 -0.0392 0.0524 0.1553 -0.0463 0.0505 45 O23 2py -0.0732 0.0591 0.1027 -0.0042 0.0976 -0.0883 -0.0171 0.1367 -0.0611 0.0286 46 O23 2py -0.0220 -0.0003 0.0530 -0.4350 0.0620 0.1704 -1.2601 -1.9516 1.0050 -0.0352 47 N1 1s -0.0005 -0.0014 0.0210 -0.0602 0.0211 -0.0318 -0.0719 0.0034 0.0120 -0.0177 48 N1 2px -0.0011 -0.0029 -0.0628 0.0399 -0.1085 -0.0394 0.0834 -0.1879 -0.2665 -0.0459 49 N1 2px 0.0051 0.0195 -0.1182 -0.0029 -0.0137 -0.2095 0.1377 -0.9380 -0.6401 0.0153 50 N1 2py -0.0042 0.0184 -0.1058 0.0692 0.0415 -0.0681 0.1440 0.0910 0.2486 -0.1010 51 N1 2py 0.0103 0.0205 -0.1608 -0.0054 0.1748 -0.3624 0.2357 0.4685 0.6262 -0.0249 52 N1 2pz 0.0120 0.0088 -0.0888 0.0835 0.0120 0.1609 0.1510 -0.0950 -0.1204 0.3934 53 N1 2pz -0.0126 0.0164 -0.1339 0.0493 0.0877 0.1532 0.1581 -0.2956 -0.3392 0.9858 54 N2 1s -0.0005 0.0012 -0.0210 -0.0301 -0.0211 -0.0160 -0.0360 -0.0036 -0.0121 -0.0080 55 N2 2px -0.0003 0.0147 -0.1230 -0.0400 -0.0185 0.0393 -0.0832 -0.0158 0.0820 0.0650 56 N2 2px -0.0095 0.0251 -0.1988 0.0031 0.1441 0.2094 -0.1364 -0.0641 0.2223 0.0455 57 N2 2pz 0.0072 -0.0065 0.0888 0.0417 -0.0120 0.0808 0.0754 0.0957 0.1215 0.2015 58 N2 2pz -0.0039 -0.0181 0.1339 0.0246 -0.0878 0.0772 0.0785 0.2966 0.3417 0.5073 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0087 0.0043 0.0534 0.0593 0.1266 0.1486 0.1834 0.2111 0.2182 0.2877 1 FE 1s -0.0002 -0.0073 -0.0003 0.1760 0.0000 -0.0097 0.0187 -0.0001 0.0001 0.0000 2 FE 1s -0.0004 0.0165 -0.0006 0.3464 -0.0001 -0.0700 0.0279 -0.0003 0.0002 -0.0001 3 FE 1s -0.0003 -0.1448 -0.0008 0.6156 0.0005 0.2022 0.1024 0.0000 0.0001 0.0001 4 FE 1s 0.0408 3.5138 0.0014 -4.2360 -0.0118 -6.2423 1.2927 0.0003 0.0022 -0.0021 5 FE 1s 0.0084 -2.0642 -0.0029 3.3145 0.0041 2.0299 -0.8910 -0.0003 -0.0004 0.0010 6 FE 1s -0.0122 0.0815 0.0011 -0.6114 0.0005 0.2758 0.2569 0.0002 -0.0003 -0.0001 7 FE 2px -0.0099 0.0000 -0.0031 0.0000 -0.0276 0.0001 0.0000 0.0079 0.0008 0.0172 8 FE 2px -0.0720 0.0000 -0.0228 -0.0001 -0.2024 0.0005 0.0001 0.0577 0.0055 0.1266 9 FE 2px -0.0258 0.0001 0.0111 -0.0001 -0.1552 0.0003 0.0000 0.0538 0.0528 0.0830 10 FE 2px 0.5805 -0.0011 0.0235 0.0005 2.4441 -0.0056 -0.0005 -0.8257 -1.1312 0.1113 11 FE 2px -2.0994 0.0049 -1.4427 -0.0027 0.0338 0.0015 -0.0005 0.0564 0.8355 -1.5169 12 FE 2pz 0.0003 0.0152 0.0000 0.0050 0.0000 0.0290 0.0026 0.0000 0.0000 0.0000 13 FE 2pz 0.0022 0.1113 -0.0001 0.0363 0.0003 0.2128 0.0194 0.0001 -0.0001 0.0002 14 FE 2pz 0.0008 0.0057 0.0000 0.0421 0.0003 0.1515 -0.0272 0.0000 -0.0001 0.0001 15 FE 2pz -0.0351 -1.1912 0.0028 -1.0082 -0.0013 -0.4928 -0.8457 -0.0006 0.0013 0.0001 16 FE 2pz 0.1002 1.5839 -0.0037 0.4536 -0.0012 -0.5663 -0.0107 0.0001 0.0004 -0.0001 17 FE 3d0 0.0037 -0.0868 -0.0001 0.0443 -0.0001 -0.0979 0.1364 0.0003 0.0000 -0.0001 18 FE 3d0 0.0043 0.0228 -0.0001 -0.0823 -0.0002 -0.1107 0.2167 0.0004 0.0001 -0.0002 19 FE 3d0 -0.0487 -0.3162 0.0016 1.1153 0.0010 1.3140 -4.3331 -0.0041 -0.0002 0.0016 20 FE 3d1+ -0.0374 0.0001 -0.0156 -0.0004 -0.0664 0.0003 0.0000 -0.0623 0.0832 -0.0801 21 FE 3d1+ -0.0344 0.0001 -0.0262 -0.0001 0.0960 -0.0001 0.0000 -0.1321 0.0572 -0.0675 22 FE 3d1+ 0.6527 -0.0008 0.9339 0.0016 0.1051 -0.0007 -0.0011 2.0821 0.3030 1.3956 23 FE 3d2+ -0.0441 0.0003 -0.0351 0.0002 0.0369 0.0003 -0.0001 -0.1502 0.0323 0.0725 24 FE 3d2+ -0.0535 0.0002 -0.0663 0.0000 -0.0651 0.0002 0.0000 -0.1553 -0.0580 0.0476 25 FE 3d2+ 0.9066 -0.0019 0.9832 0.0013 0.1991 -0.0006 -0.0033 3.2088 -0.4614 -2.0464 26 FE 4f0 -0.0007 -0.0020 0.0003 0.0034 0.0008 -0.0015 -0.0010 0.0001 0.0001 0.0007 27 FE 4f1+ -0.0023 -0.0004 0.0034 -0.0008 -0.0012 0.0000 0.0004 0.0009 0.0055 0.0020 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0026 -0.0037 -0.0054 29 FE 4f3+ 0.0005 0.0019 -0.0001 0.0009 -0.0006 -0.0061 0.0019 -0.0008 0.0003 0.0004 30 H1 1s -0.0087 0.0731 0.0398 -0.0623 0.0149 0.0798 -0.0384 -0.0103 0.1764 -0.0220 31 H1 1s -0.1681 0.2298 0.0748 -0.4658 0.2354 0.8651 -0.1603 0.1593 2.3490 -0.7313 32 H2 1s 0.0089 0.1458 -0.0395 -0.1244 -0.0145 0.1589 -0.0769 0.0101 -0.1765 0.0221 33 H2 1s 0.1793 0.4562 -0.0728 -0.9301 -0.2313 1.7249 -0.3215 -0.1591 -2.3508 0.7327 34 O1 1s 0.0447 0.0233 0.0317 -0.0732 0.0511 0.0711 0.0271 -0.0222 0.0367 -0.0773 35 O1 1s -0.0980 -0.0575 -0.1062 0.2817 -0.5610 -0.6269 -0.0873 0.0741 -0.3432 1.1286 36 O1 2px 0.0147 -0.0809 -0.0708 -0.0660 0.0247 0.0166 0.0223 -0.0585 -0.2216 0.0458 37 O1 2px 0.0498 -0.1817 -0.1684 -0.0120 0.0987 0.0033 -0.0431 -0.2222 -0.7204 0.0090 38 O1 2px 0.7458 0.8424 0.7380 0.4412 -0.3995 -1.3095 -0.3484 -0.5521 -2.0657 2.1153 39 O23 1s -0.0418 0.0467 -0.0314 -0.1464 -0.0505 0.1417 0.0541 0.0222 -0.0370 0.0773 40 O23 1s 0.0933 -0.1151 0.1048 0.5634 0.5575 -1.2553 -0.1759 -0.0748 0.3453 -1.1295 41 O23 2px -0.1283 0.0812 -0.1520 0.0656 -0.0190 -0.0165 -0.0227 0.2133 -0.1018 0.0796 42 O23 2px -0.1980 0.1818 -0.3241 0.0115 0.0562 -0.0042 0.0422 0.5476 -0.2873 0.0551 43 O23 2px 2.4365 -0.8505 2.9866 -0.4341 -1.0824 1.3065 0.3488 1.3955 -1.7420 1.1367 44 O23 2py 0.0886 0.1394 0.0058 0.1136 0.0390 -0.0285 -0.0385 -0.1904 -0.1966 0.0070 45 O23 2py 0.1719 0.3134 -0.0077 0.0204 0.0810 -0.0073 0.0747 -0.5725 -0.6656 -0.0213 46 O23 2py -0.5521 -1.4626 -0.8680 -0.7611 0.1730 2.2625 0.6059 -1.4409 -1.3817 1.7875 47 N1 1s -0.0172 0.1052 -0.0266 0.0757 -0.0629 0.0354 0.0377 0.0083 -0.0059 -0.0734 48 N1 2px 0.3681 -0.0775 -0.1539 -0.1167 -0.1631 -0.0377 -0.0729 -0.1400 0.1064 0.0316 49 N1 2px 1.0192 -0.2292 -0.7956 -0.4116 -0.6292 -0.3223 -0.9970 -1.8714 0.6561 1.0037 50 N1 2py 0.0249 -0.1324 -0.0581 -0.2020 0.1177 -0.0665 -0.1266 0.0996 -0.0764 -0.0973 51 N1 2py 0.3168 -0.3919 0.1446 -0.7109 1.2368 -0.5644 -1.7322 1.3349 -0.3474 -0.0441 52 N1 2pz -0.1028 -0.0573 0.2306 -0.2164 -0.0278 -0.0135 0.2860 -0.0573 -0.1008 -0.1401 53 N1 2pz -0.3120 -0.3003 0.8703 -1.3382 0.4219 -0.7201 2.3936 -0.7442 -0.3320 0.0858 54 N2 1s 0.0185 0.0526 0.0263 0.0379 0.0629 0.0175 0.0188 -0.0082 0.0059 0.0733 55 N2 2px 0.2008 0.0759 -0.1277 0.1163 0.0206 0.0382 0.0729 0.0167 -0.0131 -0.0689 56 N2 2px 0.7839 0.2240 -0.2750 0.4102 0.7591 0.3225 0.9983 0.2230 0.0255 0.4626 57 N2 2pz 0.0829 -0.0291 -0.2299 -0.1086 0.0280 -0.0067 0.1430 0.0575 0.1007 0.1402 58 N2 2pz 0.2621 -0.1517 -0.8675 -0.6708 -0.4223 -0.3581 1.1955 0.7471 0.3317 -0.0870 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3429 0.6520 0.7814 0.8276 0.9124 1.1553 1.1933 1.2360 1.2764 1 FE 1s 0.1204 0.0439 0.0000 0.0024 -0.0003 0.0001 -0.0130 0.0001 0.0001 2 FE 1s 0.2315 0.1833 0.0000 0.0702 -0.0008 0.0001 -0.0313 0.0002 0.0004 3 FE 1s 0.4908 -0.2352 -0.0001 -0.2676 -0.0002 0.0002 -0.0553 -0.0002 -0.0007 4 FE 1s -3.5941 2.3323 -0.0018 -0.0055 0.0002 -0.0021 1.8837 0.0037 0.0044 5 FE 1s -0.2305 -0.4372 0.0004 -0.0066 0.0001 -0.0006 0.4508 -0.0009 -0.0033 6 FE 1s 0.3086 -0.2148 0.0001 -0.0062 0.0000 0.0003 -0.2441 0.0001 0.0008 7 FE 2px 0.0000 0.0000 -0.0272 0.0001 -0.0133 -0.0117 0.0000 -0.0148 0.0037 8 FE 2px -0.0001 -0.0002 -0.2052 0.0005 -0.1009 -0.0896 0.0001 -0.1136 0.0285 9 FE 2px -0.0001 0.0001 0.1246 -0.0002 0.0471 0.0922 -0.0001 0.0861 -0.0095 10 FE 2px 0.0010 -0.0004 -0.0807 -0.0001 0.1004 -0.8507 0.0001 0.0251 0.3575 11 FE 2px -0.0001 0.0006 0.6267 -0.0013 0.6176 0.4855 -0.0007 0.2939 -0.7166 12 FE 2pz -0.0186 0.0381 0.0000 -0.0015 0.0000 0.0000 -0.0055 0.0000 0.0000 13 FE 2pz -0.1367 0.2859 -0.0003 -0.0115 -0.0001 0.0001 -0.0428 0.0000 0.0000 14 FE 2pz -0.1871 -0.1360 0.0003 0.1215 0.0001 0.0000 0.0428 0.0000 0.0001 15 FE 2pz 2.6503 -0.0860 0.0003 -0.0949 -0.0002 0.0008 -0.9280 -0.0010 -0.0010 16 FE 2pz -0.3330 -0.4877 -0.0006 -0.7656 -0.0004 -0.0001 0.1070 -0.0018 -0.0043 17 FE 3d0 0.0258 -0.2337 0.0012 0.8164 0.0011 -0.0004 0.1022 -0.0001 -0.0005 18 FE 3d0 0.1563 0.3947 -0.0025 -1.5628 -0.0010 0.0002 -0.1248 0.0003 0.0009 19 FE 3d0 -1.8440 -0.6971 0.0032 2.0437 0.0014 0.0003 -0.2394 -0.0031 -0.0043 20 FE 3d1+ -0.0003 0.0001 0.3207 -0.0001 -0.4546 -0.5285 -0.0010 0.0386 -0.2020 21 FE 3d1+ 0.0001 -0.0004 -0.9958 0.0007 0.8269 1.2804 0.0021 -0.0732 0.4232 22 FE 3d1+ -0.0006 0.0006 1.0628 -0.0010 -0.7666 -0.2009 -0.0010 0.4886 -0.2186 23 FE 3d2+ 0.0001 0.0003 0.0508 -0.0003 -0.6221 0.4790 0.0008 0.1112 0.1700 24 FE 3d2+ 0.0000 0.0002 0.1599 -0.0016 1.4457 -1.1396 -0.0021 -0.2553 -0.4216 25 FE 3d2+ -0.0001 -0.0007 -0.5929 0.0027 -2.0439 0.6527 0.0013 0.7464 0.2546 26 FE 4f0 0.0062 -0.0045 0.0005 0.0106 0.0003 0.0005 -0.0013 0.0006 -0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 -0.0001 -0.0028 0.0030 -0.0002 0.0000 -0.0067 28 FE 4f2+ 0.0003 0.0000 -0.0006 -0.0001 -0.0034 -0.0074 0.0001 -0.0059 0.0018 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0279 0.0853 0.1713 -0.0873 0.0361 -0.4725 0.7692 0.0843 0.7394 31 H1 1s 1.4316 -0.3446 -0.1368 0.1144 0.2158 1.2452 -1.3809 -0.0701 -1.5418 32 H2 1s 0.0560 0.1701 -0.1718 -0.1734 -0.0363 0.4696 1.5364 -0.0820 -0.7416 33 H2 1s 2.8657 -0.6894 0.1382 0.2287 -0.2159 -1.2402 -2.7553 0.0653 1.5414 34 O1 1s -0.0312 -0.0131 0.0178 0.0122 -0.0003 -0.1771 0.0196 -0.0147 0.0240 35 O1 1s -0.0392 -0.0358 0.2495 -0.1204 0.0800 -0.0773 0.2207 -0.0105 0.3305 36 O1 2px -0.2470 0.0930 0.0825 -0.0398 -0.0660 -0.0042 -0.2575 0.0575 -0.3788 37 O1 2px -0.7209 0.0365 0.1126 0.1000 0.0186 -0.5102 0.2311 -0.1396 0.2685 38 O1 2px -1.4353 0.2701 -0.0074 0.1363 -0.0578 -1.1100 0.7944 -0.1182 1.0737 39 O23 1s -0.0621 -0.0264 -0.0177 0.0246 0.0004 0.1770 0.0400 0.0149 -0.0236 40 O23 1s -0.0785 -0.0724 -0.2497 -0.2396 -0.0801 0.0761 0.4397 0.0110 -0.3317 41 O23 2px 0.2465 -0.0926 -0.2250 0.0395 0.2218 -0.0260 0.2558 0.0447 -0.1574 42 O23 2px 0.7212 -0.0364 0.3390 -0.1007 -0.1944 -0.1576 -0.2300 0.0266 0.0888 43 O23 2px 1.4357 -0.2706 -0.6316 -0.1344 -1.4858 -0.5388 -0.7919 0.0110 0.9161 44 O23 2py 0.4270 -0.1603 0.2254 0.0682 -0.2038 0.0092 0.4434 0.0415 -0.3460 45 O23 2py 1.2494 -0.0636 -0.0658 -0.1733 0.1333 -0.4976 -0.3986 -0.1776 0.2555 46 O23 2py 2.4872 -0.4675 0.3561 -0.2377 0.7907 -0.9674 -1.3739 -0.1448 0.7131 47 N1 1s -0.0281 0.1290 -0.1238 0.0454 -0.0491 -0.0197 -0.0025 -0.0129 0.0123 48 N1 2px -0.0915 -0.5717 0.0383 -0.1564 0.2387 0.0287 -0.0357 1.2823 -0.7931 49 N1 2px 0.0386 0.4957 -0.7980 0.3924 0.2580 0.0374 -0.1183 -1.2233 0.7033 50 N1 2py -0.1585 -0.9897 0.7006 -0.2719 0.1495 0.3780 -0.0587 -1.0379 0.0631 51 N1 2py 0.0670 0.8586 -0.7568 0.6796 -0.7199 -0.0895 -0.2063 0.8594 0.2511 52 N1 2pz -0.0797 -0.5026 0.4007 -0.2549 0.2089 0.2604 0.2205 0.5605 0.4774 53 N1 2pz 0.7921 1.4753 -0.8161 -0.0379 -0.1685 -0.1438 0.0013 -0.5152 -0.1237 54 N2 1s -0.0141 0.0647 0.1237 0.0224 0.0492 0.0196 -0.0013 0.0129 -0.0121 55 N2 2px 0.0915 0.5724 0.6253 0.1555 0.2492 0.3409 0.0353 -0.2597 -0.3466 56 N2 2px -0.0386 -0.4971 -1.0551 -0.3895 -0.4947 -0.0592 0.1193 0.1350 0.5725 57 N2 2pz -0.0399 -0.2518 -0.4007 -0.1266 -0.2094 -0.2607 0.1102 -0.5641 -0.4862 58 N2 2pz 0.3956 0.7383 0.8144 -0.0209 0.1680 0.1440 -0.0002 0.5211 0.1358 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1054 -1.5358 -0.9080 -0.7957 -0.7471 -0.7161 -1.0304 -0.9774 -0.1550 -0.0709 1 FE 2py -0.1579 -0.0091 0.0131 -0.0114 -0.0048 0.0000 -0.0009 0.0024 0.0055 -0.0047 2 FE 2py -1.0473 -0.0634 0.0932 -0.0817 -0.0342 0.0000 -0.0065 0.0175 0.0400 -0.0342 3 FE 2py -0.5512 -0.0197 0.0321 -0.0645 -0.0509 0.0006 -0.0042 -0.0117 -0.0187 -0.0268 4 FE 2py -0.0049 0.0468 -0.0747 0.1087 0.0622 -0.0002 0.0188 0.0062 0.5448 1.0358 5 FE 2py -0.0002 -0.0025 -0.0076 0.2168 0.2187 -0.0030 0.0120 0.0699 -1.8957 -1.4344 6 FE 3d2- -0.0006 -0.0201 0.0434 0.0902 -0.0326 0.0012 -1.1783 -0.4709 -0.0223 0.0547 7 FE 3d2- -0.0005 -0.0174 0.0182 0.0856 -0.0092 0.0007 -0.3158 -0.1178 -0.0159 -0.0381 8 FE 3d2- 0.0012 -0.0076 0.0440 0.1710 0.1502 -0.0025 0.0299 0.1121 0.0864 0.9363 9 FE 3d1- -0.0012 -0.0317 0.1202 0.0475 0.0783 -0.0013 0.4491 -1.1897 0.0085 0.0408 10 FE 3d1- -0.0005 -0.0308 0.0642 0.0638 0.0918 -0.0013 0.1263 -0.3090 -0.0333 -0.0460 11 FE 3d1- -0.0017 0.0011 0.0274 0.1397 0.1500 -0.0022 0.0024 0.0933 0.2573 -0.1913 12 FE 4f3- 0.0019 0.0001 0.0000 0.0004 0.0003 -0.0035 0.0000 0.0002 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0024 -0.0015 0.0037 -0.0002 -0.0007 -0.0009 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0012 -0.0036 0.0002 -0.0001 0.0000 -0.0004 -0.0001 -0.0002 0.0013 15 H2 1s -0.0002 -0.1727 -0.3295 -0.0216 0.0707 -0.0014 0.0019 -0.0585 0.0075 -0.0669 16 H2 1s -0.0011 -0.0217 -0.1354 -0.1585 -0.0953 0.0011 -0.0120 -0.0975 0.1290 0.6406 17 O1 2py -0.0008 0.0037 -0.0703 0.2903 -0.3726 -0.3476 0.0738 -0.0177 0.0513 0.0720 18 O1 2py -0.0017 0.0012 -0.0542 0.2293 -0.3229 -0.2940 0.0726 -0.0225 0.0085 0.0857 19 O1 2py -0.0002 0.0008 -0.0103 -0.0924 -0.1897 -0.0829 -0.0021 -0.0593 0.3539 -0.3707 20 O23 1s -0.0067 0.6249 -0.0957 -0.0507 0.0158 -0.0008 -0.0193 -0.1009 0.0666 -0.0868 21 O23 1s 0.0103 -0.7354 0.1711 -0.0107 -0.1765 0.0034 0.0410 0.1537 -0.3572 0.0735 22 O23 2px 0.0039 0.0247 0.4045 -0.2140 0.2417 -0.6244 -0.0596 0.0820 0.0094 -0.1550 23 O23 2px 0.0033 0.0031 0.3348 -0.1951 0.1869 -0.5276 -0.0571 0.0933 0.0976 -0.1366 24 O23 2px 0.0001 0.0106 0.0630 -0.0084 0.0683 -0.1503 0.0005 0.0486 0.0616 1.9495 25 O23 2py 0.0053 0.0500 0.5610 0.1979 -0.2846 0.3635 0.0445 0.1066 0.1188 -0.1251 26 O23 2py 0.0019 0.0079 0.4718 0.1103 -0.2858 0.3077 0.0461 0.1168 0.1859 -0.0650 27 O23 2py 0.0000 0.0195 0.0900 -0.2030 -0.2503 0.0897 -0.0036 -0.0340 0.8157 2.6337 28 N1 1s -0.0028 -0.0014 0.0097 0.1459 0.1291 -0.0017 0.0020 0.0317 0.0366 -0.0061 29 N1 2px 0.0020 0.0003 -0.0227 -0.3716 -0.3287 -0.0004 -0.0174 -0.0943 0.0413 -0.0903 30 N1 2px 0.0015 0.0040 -0.0296 -0.3913 -0.3303 0.0071 -0.0179 -0.1462 0.1745 -0.4672 31 N1 2py 0.0032 0.0018 -0.0399 -0.6369 -0.5572 0.0102 -0.0173 -0.1647 -0.0611 0.0836 32 N1 2py 0.0049 -0.0096 -0.0335 -0.7851 -0.6831 0.0077 -0.0386 -0.2757 0.1872 0.3975 33 N1 2pz 0.0028 0.0005 -0.0298 -0.5370 -0.4558 0.0060 -0.0117 -0.1371 0.0203 0.1651 34 N1 2pz 0.0033 -0.0012 -0.0365 -0.5662 -0.5267 0.0073 -0.0297 -0.2103 0.1512 0.5115 35 N2 2py -0.0001 0.0006 -0.0003 0.0032 0.0057 -0.0028 0.0064 -0.0007 -0.0665 0.1205 36 N2 2py 0.0013 -0.0083 0.0090 -0.0543 -0.0559 0.0022 -0.0039 -0.0114 -0.0579 0.6048 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0406 -0.0087 -0.0016 0.0535 0.0728 0.1265 0.2107 0.2182 0.2876 0.7811 1 FE 2py -0.0018 -0.0098 0.0001 -0.0031 0.0000 0.0276 0.0078 -0.0009 0.0172 0.0271 2 FE 2py -0.0134 -0.0718 0.0008 -0.0226 0.0002 0.2021 0.0574 -0.0063 0.1265 0.2042 3 FE 2py -0.0149 -0.0257 0.0003 0.0111 0.0002 0.1552 0.0527 -0.0535 0.0831 -0.1241 4 FE 2py -0.1231 0.5808 -0.0061 0.0234 -0.0025 -2.4464 -0.8042 1.1424 0.1088 0.0794 5 FE 2py 0.7424 -2.1071 0.0198 -1.4397 -0.0005 -0.0311 0.0435 -0.8363 -1.5168 -0.6215 6 FE 3d2- 0.0431 0.0431 -0.0005 0.0344 0.0000 0.0363 0.1484 0.0292 -0.0712 0.0532 7 FE 3d2- 0.0492 0.0527 -0.0006 0.0655 0.0000 -0.0656 0.1512 -0.0615 -0.0464 0.1518 8 FE 3d2- -0.3989 -0.9079 0.0090 -0.9825 -0.0004 0.1974 -3.2137 -0.4008 2.0448 -0.5796 9 FE 3d1- -0.0830 -0.0358 0.0004 -0.0151 0.0001 0.0649 -0.0625 -0.0806 -0.0791 -0.3212 10 FE 3d1- -0.0267 -0.0333 0.0004 -0.0258 -0.0001 -0.0973 -0.1311 -0.0533 -0.0658 1.0045 11 FE 3d1- 0.1024 0.6544 -0.0064 0.9334 0.0008 -0.1033 2.0734 -0.3415 1.3959 -1.0701 12 FE 4f3- -0.0005 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0024 -0.0041 0.0057 -0.0006 14 FE 4f1- 0.0002 -0.0022 0.0000 0.0016 0.0000 0.0017 0.0000 -0.0062 0.0017 -0.0040 15 H2 1s 0.0792 0.0148 -0.0002 -0.0686 -0.0001 0.0252 0.0233 0.3053 0.0381 0.2966 16 H2 1s -0.4113 0.3009 -0.0027 -0.1272 -0.0001 0.3988 -0.2031 4.0755 1.2656 -0.2427 17 O1 2py 0.0489 -0.0910 -0.0668 -0.0777 0.0666 0.0208 0.1623 -0.0086 0.0382 0.1788 18 O1 2py 0.0746 -0.1506 -0.1444 -0.1596 0.2036 -0.0047 0.4381 -0.0563 0.0340 -0.1895 19 O1 2py -0.1767 1.3887 0.6551 1.7430 -1.3064 0.5922 1.1198 0.4513 0.0532 0.4120 20 O23 1s 0.0570 -0.0760 0.0007 -0.0544 0.0001 0.0877 0.0395 0.0633 0.1340 0.0312 21 O23 1s -0.0495 0.1672 -0.0019 0.1828 -0.0008 -0.9682 -0.1383 -0.5961 -1.9561 0.4314 22 O23 2px 0.0465 0.0887 -0.1174 0.0056 0.1149 -0.0397 -0.1874 0.2000 0.0062 -0.2265 23 O23 2px 0.0617 0.1694 -0.2537 -0.0081 0.3525 -0.0825 -0.5606 0.6758 -0.0227 0.0651 24 O23 2px -1.0074 -0.5357 1.1621 -0.8661 -2.2663 -0.1713 -1.4149 1.4076 1.7854 -0.3514 25 O23 2py 0.1782 -0.0246 0.0676 -0.1451 -0.0668 -0.0265 -0.0008 0.3290 0.0873 -0.0356 26 O23 2py 0.2562 -0.0004 0.1456 -0.3320 -0.2044 -0.1511 -0.0945 1.0575 0.0291 -0.2652 27 O23 2py -2.0978 1.8157 -0.6848 1.9783 1.3103 0.8822 -0.2131 3.3420 3.1987 0.2139 28 N1 1s -0.0211 -0.0313 0.0004 -0.0457 0.0001 0.1091 0.0146 0.0101 -0.1270 0.2138 29 N1 2px -0.2477 0.0271 0.3505 -0.0584 0.3118 -0.1186 0.1014 0.0746 -0.0975 -0.6984 30 N1 2px -0.6209 0.3319 1.0137 0.1427 1.2965 -1.2401 1.3428 0.3227 -0.0444 0.7518 31 N1 2py -0.0182 0.3903 -0.2063 -0.2220 -0.1805 0.0264 -0.0250 -0.0175 -0.0810 -0.8429 32 N1 2py -0.0745 1.3799 -0.6002 -0.6331 -0.7508 -0.8030 -0.3321 -0.2476 0.9523 1.6689 33 N1 2pz 0.2091 -0.1554 0.0009 0.3987 0.0002 0.0477 -0.0966 0.1760 -0.2427 -0.6908 34 N1 2pz 0.5884 -0.4839 0.0031 1.5049 0.0002 -0.7334 -1.2824 0.5968 0.1494 1.4099 35 N2 2py 0.2064 0.1776 0.2007 -0.0607 0.1800 0.1154 -0.1004 -0.0734 0.0439 0.1836 36 N2 2py 0.5032 0.4196 0.5825 -0.4416 0.7483 0.6701 -1.3288 -0.4030 0.5144 0.1831 Orbital 21 22 23 24 25 26 Energy 0.9101 1.1539 1.2358 1.2645 1.2764 1.2936 1 FE 2py 0.0135 -0.0118 -0.0148 0.0000 0.0035 0.0001 2 FE 2py 0.1021 -0.0902 -0.1136 0.0000 0.0273 0.0005 3 FE 2py -0.0478 0.0928 0.0859 -0.0005 -0.0086 -0.0002 4 FE 2py -0.1000 -0.8500 0.0256 0.0013 0.3603 0.0020 5 FE 2py -0.6226 0.4829 0.2970 -0.0012 -0.7182 -0.0052 6 FE 3d2- -0.6164 -0.4763 -0.1094 -0.0005 -0.1677 -0.0008 7 FE 3d2- 1.4494 1.1436 0.2532 0.0010 0.4202 0.0023 8 FE 3d2- -2.0529 -0.6575 -0.7459 0.0051 -0.2599 -0.0036 9 FE 3d1- 0.4472 -0.5251 0.0387 0.0017 -0.1984 -0.0025 10 FE 3d1- -0.8220 1.2844 -0.0749 -0.0045 0.4199 0.0059 11 FE 3d1- 0.7629 -0.2016 0.4886 -0.0019 -0.2159 -0.0031 12 FE 4f3- 0.0000 -0.0005 0.0002 -0.0187 0.0003 0.0009 13 FE 4f2- -0.0035 0.0076 0.0059 0.0003 -0.0015 0.0003 14 FE 4f1- 0.0023 0.0026 0.0000 0.0000 -0.0067 0.0000 15 H2 1s 0.0649 0.8068 -0.1419 0.0037 -1.2914 -0.0113 16 H2 1s 0.3742 -2.1353 0.1152 -0.0045 2.6873 0.0240 17 O1 2py -0.1680 -0.0158 0.0117 0.5636 0.0240 -0.1749 18 O1 2py 0.1341 0.0655 0.0627 -0.7542 -0.0326 0.2157 19 O1 2py 0.9763 0.0124 0.0491 0.5901 0.2562 0.0832 20 O23 1s -0.0003 0.3065 0.0255 -0.0012 -0.0426 0.0002 21 O23 1s 0.1411 0.1287 0.0204 0.0013 -0.5745 -0.0045 22 O23 2px 0.2014 0.0079 0.0425 0.9650 -0.3413 -0.3000 23 O23 2px -0.1314 -0.4983 -0.1780 -1.2860 0.2504 0.3669 24 O23 2px -0.7957 -0.9654 -0.1420 1.0169 0.7174 0.1462 25 O23 2py 0.0142 -0.0179 0.0921 -0.5556 -0.5594 0.1662 26 O23 2py 0.0389 -0.7320 -0.1761 0.7446 0.3895 -0.2074 27 O23 2py 0.5759 -1.6476 -0.1595 -0.5881 1.7482 -0.0661 28 N1 1s 0.0866 -0.0342 -0.0226 -0.0002 0.0212 0.0004 29 N1 2px -0.1552 0.3787 -1.0326 0.4179 0.0468 1.3418 30 N1 2px 0.7269 -0.0879 0.8541 -0.4381 0.2644 -1.0635 31 N1 2py -0.4169 0.4656 0.0853 -0.2356 -0.7192 -0.7743 32 N1 2py 0.5833 -0.0655 -0.2338 0.2451 0.9909 0.6200 33 N1 2pz -0.3663 0.4547 0.9679 -0.0052 0.8369 -0.0021 34 N1 2pz 0.2993 -0.2496 -0.8943 0.0055 -0.2280 0.0047 35 N2 2py -0.0742 -0.0953 0.9481 0.2377 -0.4127 0.7674 36 N2 2py -0.3376 0.0435 -0.8662 -0.2468 0.2760 -0.6123 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6727 -3.1043 -3.1053 -0.8750 -0.7872 -0.7737 -0.7511 -0.9712 -1.0292 -0.7276 1 FE 1s -0.6129 -0.0003 0.0000 -0.0964 0.0001 -0.0001 -0.0168 -0.0004 0.0002 0.0052 2 FE 1s -1.0863 0.0015 0.0003 -0.2027 0.0002 -0.0003 -0.0370 -0.0009 0.0005 0.0072 3 FE 1s -0.7215 -0.0077 -0.0005 -0.1924 0.0000 -0.0004 -0.0382 -0.0005 0.0001 0.0317 4 FE 1s -0.0276 0.0201 0.0014 0.1405 0.0044 0.0022 0.5345 0.0041 0.0002 -0.1668 5 FE 1s 0.0265 0.0172 0.0018 0.2278 -0.0146 -0.0025 -1.2127 -0.0023 -0.0005 0.0940 6 FE 1s 0.0003 0.0050 0.0003 -0.0987 0.0007 -0.0001 0.0774 0.0001 0.0001 -0.0110 7 FE 2px 0.0000 0.0058 -0.1578 0.0000 -0.0190 -0.0051 0.0002 0.0023 -0.0008 0.0000 8 FE 2px 0.0000 0.0381 -1.0464 -0.0002 -0.1359 -0.0362 0.0015 0.0168 -0.0057 -0.0001 9 FE 2px -0.0001 0.0200 -0.5522 -0.0001 -0.0586 -0.0494 0.0005 -0.0085 -0.0022 0.0000 10 FE 2px 0.0001 0.0006 -0.0015 0.0002 0.1845 -0.0973 -0.0022 -0.0996 0.0151 0.0000 11 FE 2px 0.0000 -0.0001 0.0011 -0.0001 0.1592 0.4066 -0.0028 0.1064 0.0050 0.0000 12 FE 2pz 0.0001 0.1577 0.0057 -0.0046 0.0001 0.0000 0.0143 0.0000 0.0000 0.0013 13 FE 2pz 0.0005 1.0455 0.0380 -0.0330 0.0009 0.0001 0.1021 0.0001 -0.0001 0.0089 14 FE 2pz -0.0001 0.5556 0.0203 -0.0649 0.0012 0.0001 0.0971 0.0000 -0.0001 -0.0066 15 FE 2pz 0.0056 -0.0181 -0.0016 0.3678 -0.0070 -0.0005 -0.6543 -0.0023 -0.0005 0.1416 16 FE 2pz -0.0058 -0.0090 -0.0007 0.2280 0.0000 0.0006 -0.0269 0.0002 -0.0001 0.0084 17 FE 3d0 -0.0015 -0.0018 0.0000 -0.0249 0.0009 -0.0021 -0.0649 0.0063 0.0041 -1.2476 18 FE 3d0 -0.0018 0.0050 0.0003 -0.0228 0.0006 -0.0010 -0.0117 0.0018 0.0021 -0.4277 19 FE 3d0 -0.0041 0.0126 0.0007 -0.3158 0.0056 0.0002 0.5104 0.0009 0.0008 -0.0860 20 FE 3d1+ 0.0000 0.0000 -0.0012 -0.0001 -0.0594 0.1243 0.0007 -1.0275 -0.7113 -0.0079 21 FE 3d1+ 0.0000 0.0000 -0.0016 0.0000 -0.0151 0.1274 0.0001 -0.3125 -0.2330 -0.0025 22 FE 3d1+ -0.0001 -0.0002 -0.0027 -0.0010 0.0784 0.4326 -0.0017 0.2202 0.0001 0.0008 23 FE 3d2+ 0.0000 -0.0001 0.0010 -0.0001 0.0789 -0.0991 -0.0018 0.7218 -1.0102 -0.0001 24 FE 3d2+ -0.0007 0.0000 0.0004 -0.0012 0.0313 -0.0948 -0.0008 0.2101 -0.3197 0.0008 25 FE 3d2+ 0.0002 0.0000 0.0020 -0.0006 0.0634 0.0157 -0.0008 -0.0239 0.0065 0.0003 26 FE 4f0 0.0003 0.0006 0.0000 0.0012 0.0003 0.0012 0.0036 0.0002 0.0001 -0.0005 27 FE 4f1+ 0.0000 0.0001 -0.0009 -0.0005 -0.0006 0.0004 0.0004 0.0006 0.0000 0.0000 28 FE 4f2+ 0.0000 0.0004 0.0004 0.0007 -0.0029 0.0000 -0.0005 0.0004 -0.0001 0.0001 29 FE 4f3+ 0.0000 -0.0003 -0.0004 0.0011 0.0000 0.0000 0.0032 0.0000 0.0000 -0.0007 30 O1 2pz -0.0007 -0.0022 -0.0038 0.1766 0.4355 -0.1722 0.2690 -0.1018 0.0298 -0.0430 31 O1 2pz 0.0002 -0.0019 -0.0038 0.1442 0.3700 -0.1065 0.2187 -0.1033 0.0292 -0.0386 32 O1 2pz -0.0017 0.0026 -0.0005 -0.1756 -0.0087 -0.2121 0.3590 -0.0832 -0.0022 -0.0423 33 O23 2pz -0.0015 -0.0048 0.0036 0.3493 -0.4284 0.1734 0.5492 0.1031 -0.0301 -0.0872 34 O23 2pz 0.0001 -0.0038 0.0033 0.2849 -0.3649 0.1074 0.4477 0.1041 -0.0295 -0.0776 35 O23 2pz -0.0033 0.0050 0.0007 -0.3534 0.0216 0.2123 0.7141 0.0843 0.0032 -0.0834 36 N1 1s -0.0021 0.0027 -0.0014 0.1146 0.0357 0.1081 -0.1017 0.0210 0.0002 0.0069 37 N1 2px -0.0001 -0.0019 0.0008 -0.2791 -0.0771 -0.2634 0.2519 -0.0634 -0.0121 -0.0124 38 N1 2px 0.0006 -0.0012 0.0021 -0.2684 -0.2038 -0.4834 0.2754 -0.1639 0.0015 -0.0247 39 N1 2py -0.0002 -0.0034 0.0018 -0.4830 -0.1640 -0.4646 0.4362 -0.1041 0.0090 -0.0215 40 N1 2py 0.0010 -0.0022 0.0024 -0.4649 -0.1257 -0.4387 0.4733 -0.1458 -0.0028 -0.0424 41 N1 2pz -0.0002 -0.0025 0.0014 -0.3924 -0.1335 -0.3817 0.3404 -0.0858 -0.0056 -0.0351 42 N1 2pz 0.0018 -0.0054 0.0018 -0.4236 -0.1445 -0.4667 0.4279 -0.1619 -0.0008 -0.0209 43 N2 1s -0.0011 0.0013 0.0016 0.0573 -0.0375 -0.1081 -0.0501 -0.0211 -0.0002 0.0035 44 N2 2px 0.0001 0.0018 0.0022 0.2791 -0.1897 -0.5342 -0.2479 -0.1224 0.0016 0.0126 45 N2 2px -0.0004 0.0012 0.0033 0.2690 -0.2206 -0.6227 -0.2693 -0.2093 -0.0021 0.0242 46 N2 2pz -0.0001 -0.0012 -0.0016 -0.1962 0.1396 0.3815 0.1672 0.0861 0.0059 -0.0176 47 N2 2pz 0.0008 -0.0027 -0.0022 -0.2124 0.1522 0.4669 0.2105 0.1625 0.0009 -0.0100 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1786 -0.1372 -0.1039 -0.0333 -0.0263 -0.0003 -0.0005 0.0714 0.0836 0.1365 1 FE 1s -0.0145 0.0000 -0.0094 0.0001 -0.0038 0.0293 -0.0046 0.1688 -0.0003 0.0000 2 FE 1s -0.0290 0.0000 -0.0164 0.0003 0.0060 0.0650 -0.0103 0.3217 -0.0005 0.0000 3 FE 1s -0.0465 -0.0001 -0.0419 -0.0003 -0.0659 0.0777 -0.0120 0.6358 -0.0009 -0.0002 4 FE 1s 0.4102 0.0006 0.5116 0.0065 0.9596 0.6447 -0.1054 -4.5072 0.0060 0.0003 5 FE 1s -6.6479 -0.0024 -7.8987 0.0443 5.3672 -13.3769 2.0997 0.6123 -0.0071 -0.0281 6 FE 1s 0.9534 0.0009 -8.2668 0.0253 3.1566 -4.5439 0.7126 0.2021 -0.0015 -0.0011 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0004 -0.0028 0.0000 -0.0140 -0.0223 8 FE 2px 0.0000 -0.0183 0.0000 -0.0072 -0.0001 -0.0033 -0.0208 0.0000 -0.1022 -0.1634 9 FE 2px 0.0000 -0.0128 0.0000 -0.0326 0.0003 0.0046 0.0291 -0.0001 -0.0980 -0.1023 10 FE 2px 0.0001 0.1900 0.0000 0.6320 -0.0062 -0.1003 -0.6317 0.0013 2.3646 1.6775 11 FE 2px -0.0001 4.1503 0.0007 2.3679 -0.0229 -0.3185 -2.0055 0.0019 0.8672 -2.4962 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 0.0000 0.0100 -0.0016 0.0118 0.0000 0.0000 13 FE 2pz -0.0353 0.0000 -0.0219 0.0001 0.0000 0.0736 -0.0117 0.0860 -0.0001 0.0000 14 FE 2pz 0.0222 0.0000 0.0169 0.0000 -0.0135 -0.0807 0.0127 0.0326 0.0000 0.0000 15 FE 2pz -0.3275 0.0004 -0.2375 -0.0007 0.0482 1.4083 -0.2211 -1.3939 0.0024 0.0003 16 FE 2pz 3.2866 0.0007 5.1713 -0.0237 -2.8914 7.9695 -1.2537 -0.2294 0.0024 0.0062 17 FE 3d0 -0.0387 0.0000 -0.0434 -0.0009 -0.0874 0.0740 -0.0115 -0.0263 0.0002 0.0000 18 FE 3d0 0.0008 0.0000 -0.0087 -0.0004 -0.0476 -0.0114 0.0019 -0.0198 0.0001 0.0000 19 FE 3d0 0.5456 -0.0003 0.4605 -0.0034 -0.4601 -2.2195 0.3508 0.9462 -0.0019 0.0017 20 FE 3d1+ 0.0000 -0.0558 0.0000 0.0579 -0.0005 -0.0012 -0.0074 -0.0004 -0.0067 -0.0898 21 FE 3d1+ 0.0000 -0.0076 0.0000 0.0473 -0.0004 -0.0002 -0.0010 0.0000 -0.0018 0.0421 22 FE 3d1+ -0.0003 -0.6891 -0.0002 -0.5047 0.0051 0.0341 0.2120 0.0015 0.0764 0.0682 23 FE 3d2+ 0.0001 0.0102 0.0001 0.0977 -0.0005 0.0030 0.0201 0.0003 -0.0030 0.0665 24 FE 3d2+ 0.0001 -0.0181 0.0001 0.0368 -0.0001 0.0017 0.0110 0.0000 -0.0029 0.0137 25 FE 3d2+ 0.0000 0.4677 0.0000 0.2376 -0.0027 -0.0574 -0.3605 0.0007 0.3068 -1.0672 26 FE 4f0 0.0002 -0.0001 0.0008 0.0010 0.0028 -0.0010 -0.0003 -0.0002 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0009 -0.0028 -0.0005 -0.0001 -0.0007 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0007 0.0004 0.0020 -0.0003 0.0004 0.0017 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0001 0.0003 0.0017 0.0007 -0.0001 30 O1 2pz -0.0290 -0.0596 -0.0020 0.0459 0.0779 0.0426 -0.0988 0.0727 0.0533 -0.1221 31 O1 2pz -0.0436 -0.0741 -0.0086 0.0493 0.1266 0.1028 -0.1435 0.0666 0.1428 -0.2847 32 O1 2pz 0.4351 -0.5548 0.3792 -0.7587 -0.7983 -0.7729 1.1722 0.9223 -2.4556 1.1036 33 O23 2pz -0.0578 0.0594 -0.0038 -0.0441 0.1571 0.1273 0.0710 0.1451 -0.0536 0.1215 34 O23 2pz -0.0870 0.0741 -0.0172 -0.0465 0.2550 0.2643 0.0843 0.1323 -0.1433 0.2839 35 O23 2pz 0.8702 0.5546 0.7585 0.7408 -1.6192 -2.0322 -0.7218 1.8557 2.4535 -1.0927 36 N1 1s -0.0494 -0.0111 -0.0331 0.0059 0.0303 0.1070 -0.0295 0.1002 -0.0207 -0.0922 37 N1 2px 0.0049 0.1095 0.0076 -0.3637 -0.0906 -0.0272 0.3003 -0.1386 0.3193 -0.0757 38 N1 2px -0.0007 0.0134 0.0038 -1.0766 -0.3262 -0.0850 0.9338 -0.6411 1.5320 -0.0347 39 N1 2py 0.0085 -0.0926 0.0132 0.2468 -0.1647 -0.1101 0.1211 -0.2412 -0.1057 0.0332 40 N1 2py -0.0012 -0.2810 0.0065 0.8059 -0.5889 -0.3527 0.3173 -1.1146 -0.2004 0.6023 41 N1 2pz 0.1184 -0.0150 0.1802 -0.1634 0.3091 -0.3459 -0.1422 -0.0790 -0.0755 0.0980 42 N1 2pz 0.0089 -0.0989 0.1682 -0.4367 0.8915 -0.8787 -0.5076 -0.5740 -0.1918 1.0925 43 N2 1s -0.0247 0.0112 -0.0166 -0.0056 0.0153 0.0565 0.0036 0.0501 0.0205 0.0923 44 N2 2px -0.0049 -0.0254 -0.0076 0.0336 0.0944 0.1096 0.2200 0.1390 0.0675 -0.0093 45 N2 2px 0.0007 -0.2366 -0.0037 0.1671 0.3371 0.3329 0.6317 0.6433 0.5896 0.5043 46 N2 2pz 0.0593 0.0149 0.0904 0.1673 0.1537 -0.1277 0.2161 -0.0391 0.0756 -0.0975 47 N2 2pz 0.0046 0.0989 0.0846 0.4472 0.4435 -0.2902 0.6903 -0.2855 0.1935 -1.0901 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1699 0.2110 0.2659 0.3377 0.3411 0.7423 0.7881 0.9774 1.2151 1.2191 1 FE 1s -0.0484 0.0481 -0.0002 0.1503 0.0012 -0.0001 0.0104 -0.0003 -0.0023 0.1206 2 FE 1s -0.1099 0.0590 -0.0003 0.2924 0.0023 0.0001 -0.0773 -0.0008 -0.0061 0.3218 3 FE 1s -0.1103 0.3340 -0.0004 0.5989 0.0047 -0.0012 0.4885 -0.0001 -0.0048 0.2330 4 FE 1s -0.5295 -3.9698 0.0017 -3.5974 -0.0275 0.0090 -3.6841 0.0003 0.0447 -2.2628 5 FE 1s -27.0920 29.6326 0.0114 -6.2256 -0.0466 -0.0260 9.8471 0.0010 0.0948 -4.9635 6 FE 1s -2.2118 1.3845 0.0008 -1.0539 -0.0077 0.0005 -0.2694 0.0003 -0.0061 0.3849 7 FE 2px 0.0000 0.0000 -0.0094 0.0002 -0.0332 -0.0262 -0.0001 0.0059 -0.0043 -0.0001 8 FE 2px 0.0001 0.0000 -0.0694 0.0017 -0.2455 -0.1968 -0.0005 0.0450 -0.0332 -0.0007 9 FE 2px 0.0001 0.0000 -0.0832 0.0015 -0.2192 0.1122 0.0003 -0.0075 0.0761 0.0016 10 FE 2px -0.0013 0.0006 1.6525 -0.0312 4.5172 -0.8394 -0.0020 -0.4773 -0.4419 -0.0095 11 FE 2px 0.0029 -0.0006 0.8841 -0.0141 1.8466 1.2174 0.0032 0.0808 0.3848 0.0068 12 FE 2pz -0.0110 0.0122 0.0000 -0.0243 -0.0002 0.0001 -0.0397 0.0000 0.0001 -0.0062 13 FE 2pz -0.0805 0.0896 0.0001 -0.1789 -0.0013 0.0007 -0.2989 0.0001 0.0007 -0.0469 14 FE 2pz -0.1583 0.0353 0.0002 -0.2945 -0.0022 -0.0002 0.0835 -0.0001 0.0035 -0.1691 15 FE 2pz 4.7978 0.7240 -0.0043 6.8919 0.0509 -0.0041 1.9558 -0.0002 -0.0737 3.7689 16 FE 2pz 7.3537 -6.6893 -0.0029 2.1118 0.0158 0.0015 -0.5189 -0.0006 -0.0119 0.5364 17 FE 3d0 0.0259 0.1204 0.0004 -0.2154 -0.0016 0.0004 -0.1471 0.0005 -0.0135 0.7011 18 FE 3d0 -0.0180 0.1598 0.0003 -0.0381 -0.0005 -0.0006 0.2854 0.0002 0.0371 -1.9381 19 FE 3d0 -2.5107 -8.2282 0.0000 -2.1374 -0.0147 0.0102 -3.9650 -0.0001 -0.0080 0.3440 20 FE 3d1+ 0.0001 0.0000 -0.1253 -0.0006 0.0104 0.2429 0.0006 -0.3552 -0.7535 -0.0139 21 FE 3d1+ 0.0000 0.0000 -0.0822 -0.0004 0.0938 -0.7919 -0.0021 0.7701 1.6762 0.0309 22 FE 3d1+ -0.0002 -0.0012 3.0790 0.0357 -4.6794 1.6151 0.0044 -1.2813 -0.5655 -0.0070 23 FE 3d2+ -0.0002 -0.0001 -0.1503 0.0003 0.0183 -0.1438 -0.0005 -0.7683 0.3321 0.0062 24 FE 3d2+ 0.0000 -0.0001 -0.1840 -0.0001 0.0018 0.4766 0.0017 1.6293 -0.7144 -0.0144 25 FE 3d2+ 0.0015 -0.0009 5.0108 -0.0002 0.3256 0.0622 0.0001 -1.9879 -0.0509 0.0017 26 FE 4f0 -0.0035 -0.0043 0.0001 -0.0031 -0.0007 0.0003 -0.0035 0.0000 0.0010 -0.0178 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0002 -0.0062 0.0013 -0.0003 0.0019 0.0095 0.0004 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0004 0.0063 -0.0020 0.0003 -0.0005 -0.0046 -0.0001 29 FE 4f3+ 0.0017 -0.0011 -0.0014 0.0054 0.0004 -0.0003 0.0003 0.0004 -0.0001 0.0099 30 O1 2pz -0.0847 -0.0012 -0.0811 0.1471 -0.1577 -0.0594 0.0091 -0.0839 0.2095 -0.1221 31 O1 2pz -0.2017 -0.0284 -0.2165 0.3502 -0.5081 -0.0464 0.1860 0.0379 0.2039 0.3213 32 O1 2pz 1.9243 -4.2270 -2.1979 -0.2779 -0.3152 -0.5378 -2.2330 0.7392 0.0166 0.4796 33 O23 2pz -0.1695 -0.0023 0.0812 0.2909 0.1609 0.0593 0.0187 0.0841 -0.2015 -0.2547 34 O23 2pz -0.4043 -0.0565 0.2164 0.6908 0.5166 0.0454 0.3729 -0.0373 -0.2248 0.6279 35 O23 2pz 3.8516 -8.4559 2.1953 -0.5606 0.3093 0.5552 -4.4615 -0.7391 -0.0424 0.9640 36 N1 1s 0.0375 -0.0381 0.0051 -0.0324 0.0789 -0.1262 -0.1555 0.0005 -0.0241 -0.0155 37 N1 2px -0.0143 -0.1324 -0.1281 -0.1352 0.1077 0.0347 0.5693 0.1692 0.2067 0.2758 38 N1 2px 0.0137 -1.3172 -2.2714 0.5386 0.3990 -1.0921 -1.0806 0.4167 0.0945 0.1620 39 N1 2py -0.0245 -0.2293 0.1397 -0.2325 0.0087 0.7146 0.9878 -0.2789 0.2625 0.4780 40 N1 2py 0.0248 -2.2825 2.3905 0.9443 -0.4051 -0.7303 -1.8681 -0.5726 -0.1460 0.2750 41 N1 2pz 0.2400 0.0094 -0.0927 -0.1641 0.1020 0.5005 0.5625 0.1393 0.3330 -0.6870 42 N1 2pz 2.3519 1.9739 -0.9714 0.4913 0.8471 -1.0259 -0.9114 0.1400 -0.1069 0.5033 43 N2 1s 0.0186 -0.0190 -0.0050 -0.0153 -0.0791 0.1268 -0.0773 -0.0003 0.0246 -0.0071 44 N2 2px 0.0141 0.1325 0.0572 0.1336 0.0645 0.6409 -0.5679 -0.1563 0.3443 -0.2686 45 N2 2px -0.0153 1.3173 0.9362 -0.5405 -0.1632 -1.1873 1.0744 -0.2875 -0.0684 -0.1588 46 N2 2pz 0.1201 0.0046 0.0927 -0.0807 -0.1039 -0.5029 0.2792 -0.1401 -0.3157 -0.3552 47 N2 2pz 1.1771 0.9858 0.9709 0.2549 -0.8426 1.0294 -0.4514 -0.1395 0.0967 0.2578 Orbital 31 32 33 Energy 1.2822 1.2942 1.2989 1 FE 1s 0.0011 -0.0709 0.0018 2 FE 1s 0.0024 -0.1614 0.0039 3 FE 1s 0.0043 -0.2742 0.0075 4 FE 1s -0.0202 1.2293 -0.0309 5 FE 1s -0.0501 3.2917 -0.0774 6 FE 1s -0.0116 0.8316 -0.0237 7 FE 2px -0.0026 -0.0001 -0.0041 8 FE 2px -0.0201 -0.0011 -0.0320 9 FE 2px 0.0299 0.0019 0.0601 10 FE 2px -0.0437 -0.0042 -0.2227 11 FE 2px -0.5516 -0.0214 -0.4548 12 FE 2pz 0.0000 -0.0008 0.0001 13 FE 2pz 0.0001 -0.0069 0.0005 14 FE 2pz -0.0023 0.1501 -0.0040 15 FE 2pz 0.0327 -2.0187 0.0496 16 FE 2pz 0.0248 -1.7006 0.0454 17 FE 3d0 0.0067 -0.4107 0.0099 18 FE 3d0 -0.0182 1.1365 -0.0274 19 FE 3d0 0.0230 -1.5771 0.0427 20 FE 3d1+ -0.1664 -0.0018 -0.0185 21 FE 3d1+ 0.4774 0.0085 0.1527 22 FE 3d1+ -1.7202 -0.0166 0.3051 23 FE 3d2+ -0.1418 -0.0005 0.0640 24 FE 3d2+ 0.3032 -0.0016 -0.2548 25 FE 3d2+ -1.9767 -0.0234 0.1550 26 FE 4f0 -0.0006 0.0089 -0.0007 27 FE 4f1+ 0.0023 0.0003 -0.0028 28 FE 4f2+ 0.0007 -0.0005 -0.0009 29 FE 4f3+ 0.0011 -0.0063 0.0007 30 O1 2pz -0.0744 0.1770 -0.1454 31 O1 2pz 0.1808 -0.4462 0.3469 32 O1 2pz 0.6773 -0.0656 -0.5358 33 O23 2pz 0.0661 0.3685 0.1298 34 O23 2pz -0.1597 -0.9239 -0.3086 35 O23 2pz -0.6743 -0.1157 0.5356 36 N1 1s 0.0116 0.0324 0.0150 37 N1 2px -1.0512 0.2464 -1.3918 38 N1 2px 1.6406 -0.3836 1.3974 39 N1 2py 1.0341 0.5394 0.1153 40 N1 2py -1.3504 -0.7915 0.0217 41 N1 2pz -0.6180 -1.1916 0.6615 42 N1 2pz 0.8767 1.8923 -0.5613 43 N2 1s -0.0123 0.0152 -0.0162 44 N2 2px 0.3820 -0.3120 -0.5690 45 N2 2px -0.3688 0.4605 0.6811 46 N2 2pz 0.6430 -0.6077 -0.6092 47 N2 2pz -0.9175 0.9474 0.4804 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1050 -0.7865 -0.7727 -1.0384 -0.9800 -0.1374 -0.0340 -0.0004 0.0115 0.0836 1 FE 2py 0.1580 0.0193 -0.0043 0.0007 -0.0023 -0.0025 -0.0010 -0.0029 0.0000 0.0139 2 FE 2py 1.0477 0.1378 -0.0305 0.0049 -0.0169 -0.0184 -0.0074 -0.0212 -0.0001 0.1018 3 FE 2py 0.5521 0.0604 -0.0470 0.0023 0.0098 -0.0127 -0.0325 0.0295 0.0002 0.0979 4 FE 2py 0.0007 -0.1832 -0.1008 -0.0103 0.0874 0.1925 0.6298 -0.6385 -0.0047 -2.3639 5 FE 2py -0.0013 -0.1768 0.4010 -0.0014 -0.1008 4.1412 2.3717 -2.0359 -0.0128 -0.8687 6 FE 3d2- 0.0010 0.0719 0.0967 -1.0404 0.7262 -0.0081 -0.0855 -0.0172 0.0001 -0.0027 7 FE 3d2- 0.0004 0.0284 0.0976 -0.2825 0.1766 0.0192 -0.0298 -0.0093 0.0000 -0.0027 8 FE 3d2- 0.0022 0.0653 -0.0135 0.0220 -0.0218 -0.4686 -0.2280 0.3678 0.0022 0.3075 9 FE 3d1- 0.0010 0.0534 0.1221 0.7177 1.0547 -0.0468 0.0497 -0.0061 -0.0001 0.0070 10 FE 3d1- 0.0015 0.0110 0.1311 0.2014 0.2686 -0.0027 0.0425 -0.0001 -0.0001 0.0019 11 FE 3d1- 0.0029 -0.0971 0.4264 -0.0141 -0.1981 -0.6901 -0.5132 0.2126 0.0013 -0.0763 12 FE 4f3- -0.0019 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0004 -0.0004 0.0007 -0.0009 0.0025 -0.0014 0.0003 -0.0003 14 FE 4f1- -0.0007 0.0006 0.0004 0.0001 -0.0003 -0.0001 -0.0010 -0.0018 0.0000 -0.0003 15 O23 2pz -0.0065 0.7364 0.3320 0.0486 -0.1716 0.1011 -0.0794 0.1558 0.0010 0.0921 16 O23 2pz -0.0063 0.6290 0.2134 0.0482 -0.1676 0.1269 -0.0849 0.2164 0.0014 0.2476 17 O23 2pz -0.0014 -0.0418 0.3645 -0.0102 -0.1261 0.9558 1.2946 -1.7978 -0.0128 -4.2533 18 N1 1s 0.0026 -0.0720 0.1842 -0.0004 -0.0353 -0.0201 0.0098 -0.0218 -0.0002 0.0356 19 N1 2px -0.0019 0.1892 -0.4576 -0.0062 0.1011 -0.0912 0.2467 0.1044 -0.4461 0.1062 20 N1 2px -0.0027 0.1507 -0.4320 -0.0015 0.1315 -0.2777 0.8017 0.2637 -1.4976 0.2026 21 N1 2py -0.0032 0.3096 -0.7876 0.0016 0.1773 0.0057 -0.0768 0.4100 0.2595 -0.1970 22 N1 2py -0.0051 0.4013 -0.9711 -0.0004 0.3004 -0.3039 -0.1395 1.2045 0.8690 -1.2988 23 N1 2pz -0.0028 0.2665 -0.6507 0.0073 0.1441 -0.0231 -0.2869 -0.3346 -0.0004 0.1310 24 N1 2pz -0.0038 0.2944 -0.7937 0.0035 0.2524 -0.1649 -0.7633 -1.0995 -0.0016 0.3356 25 N2 2py 0.0001 -0.0089 0.0023 0.0061 0.0011 0.0820 -0.2537 0.1175 -0.2571 -0.1900 26 N2 2py -0.0004 0.0707 -0.1120 0.0010 0.0364 0.0890 -0.7687 0.3835 -0.8623 -0.8227 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1359 0.2647 0.3412 0.7415 0.9711 1.2098 1.2531 1.2819 1.2990 1 FE 2py 0.0222 0.0093 0.0332 -0.0261 -0.0060 -0.0045 0.0000 -0.0027 0.0041 2 FE 2py 0.1631 0.0681 0.2454 -0.1966 -0.0452 -0.0344 -0.0002 -0.0205 0.0315 3 FE 2py 0.1022 0.0825 0.2196 0.1114 0.0075 0.0780 0.0004 0.0303 -0.0593 4 FE 2py -1.6806 -1.6370 -4.5235 -0.8344 0.4760 -0.4549 -0.0005 -0.0399 0.2203 5 FE 2py 2.5027 -0.8804 -1.8489 1.2157 -0.0782 0.3835 -0.0061 -0.5636 0.4459 6 FE 3d2- 0.0588 -0.1374 0.0162 0.1395 -0.7372 -0.3193 0.0008 0.1356 0.0629 7 FE 3d2- 0.0084 -0.1736 -0.0006 -0.4828 1.6404 0.7161 -0.0013 -0.2997 -0.2566 8 FE 3d2- -1.0660 5.0008 0.3445 -0.0624 -2.0160 0.0687 0.0137 1.9672 0.1889 9 FE 3d1- 0.0814 0.1146 -0.0077 0.2343 0.3416 -0.7263 -0.0014 -0.1537 0.0136 10 FE 3d1- -0.0481 0.0736 -0.0919 -0.8030 -0.7779 1.6855 0.0043 0.4637 -0.1402 11 FE 3d1- -0.0637 -3.0856 4.6680 1.6203 1.3071 -0.5749 -0.0119 -1.7081 -0.3356 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0013 -0.0009 13 FE 4f2- 0.0021 0.0016 0.0065 0.0019 -0.0002 0.0049 -0.0003 -0.0010 -0.0016 14 FE 4f1- 0.0017 -0.0007 0.0061 0.0011 -0.0022 0.0090 0.0000 0.0022 0.0020 15 O23 2pz -0.2074 -0.1402 -0.2754 0.1070 -0.1463 -0.3581 0.0015 0.1297 -0.2413 16 O23 2pz -0.4888 -0.3723 -0.8871 0.0863 0.0609 -0.3829 -0.0039 -0.3057 0.5720 17 O23 2pz 1.9057 -3.7990 -0.5561 0.9419 1.3014 -0.0466 -0.0048 -1.1505 -0.9477 18 N1 1s 0.1603 -0.0083 -0.1369 -0.2188 -0.0011 -0.0439 0.0003 0.0218 -0.0271 19 N1 2px -0.0348 -0.1404 -0.0110 0.7140 0.2750 0.2862 -1.3943 1.0526 -0.1169 20 N1 2px -0.6057 -2.3932 0.4034 -0.7349 0.5858 -0.1540 0.9890 -1.3658 -0.0211 21 N1 2py 0.0347 -0.0333 -0.1212 0.8593 0.1517 0.5312 0.8052 0.1228 1.2397 22 N1 2py -0.6682 -0.4919 0.0785 -1.9470 0.2475 -0.0612 -0.5699 0.0933 -1.3878 23 N1 2pz -0.1720 0.1612 -0.1784 0.8653 -0.2356 0.5593 -0.0028 -1.0841 -1.1046 24 N1 2pz -1.8974 1.6861 -1.4565 -1.7820 -0.2570 -0.1673 0.0076 1.5508 0.9061 25 N2 2py 0.0473 0.1051 -0.0511 -0.1889 -0.1627 0.0183 -0.8184 -0.8329 0.7107 26 N2 2py 0.1896 1.8264 -0.3102 -0.3369 -0.3833 0.1024 0.5884 1.2174 -0.6684 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3 uuu uu uu2 uu -1.000000 1.000000 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2285.53 4450.67 Integral section 0.00 0.00 Orbital transfm. 0.04 0.09 3-part. density 1.08 1.61 Integral section 0.15 0.84 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 13 12 8 12 Cond nr: 8.8 8.8 16. 8.8 CPU sec: 0.9 0.7 1.2 0.8 3.6 Case VJTIP Size: 18 12 13 12 Reduced: 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 6 10 10 10 Cond nr: .64E+07 .54E+06 .54E+06 .54E+06 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 26 24 27 24 Cond nr: 35. 35. .16E+11 35. CPU sec: 0.8 0.5 2.5 0.6 4.5 Case AIVX Size: 52 48 52 48 Reduced: 26 24 26 24 Cond nr: .46E+07 .26E+07 .26E+07 .26E+07 CPU sec: 0.1 0.0 0.0 0.0 0.1 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 2 2 Cond nr: 1.0 1.0 .54E+06 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 2 2 Cond nr: 1.0 1.0 .54E+06 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 3 2 3 2 Cond nr: .33E+07 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.5 1.2 1.2 1.2 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.0 1.0 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.0 1.0 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 1.8 1.3 3.7 1.4 8.2 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 2990611 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.019211-0.048360-0.069278-0.227846-0.127779-0.105111-0.177660-0.584538-1.321361 0.010883 2 0.019016-0.048605-0.069574-0.227474-0.128019-0.105359-0.177778-0.584819-1.322611 0.002355 3 0.019024-0.048602-0.069607-0.227461-0.127991-0.105383-0.177795-0.584798-1.322614 0.000708 4 0.019040-0.048578-0.069592-0.227496-0.127983-0.105385-0.177785-0.584782-1.322560 0.000407 5 0.019034-0.048587-0.069598-0.227483-0.127986-0.105384-0.177789-0.584787-1.322581 0.000053 6 0.019035-0.048585-0.069598-0.227485-0.127985-0.105385-0.177788-0.584786-1.322578 0.000015 7 0.019034-0.048586-0.069598-0.227485-0.127985-0.105385-0.177788-0.584786-1.322578 0.000002 8 0.019034-0.048586-0.069598-0.227485-0.127985-0.105384-0.177788-0.584786-1.322578 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00689123 0.00446288 0.00384818 0.00383212 0.01903442 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM -0.00705201 -0.01732207 -0.00697242 -0.01723905 -0.04858555 ATVX -0.02187312 -0.01029776 -0.02767906 -0.00974781 -0.06959775 AIVX -0.05574315 -0.04013253 -0.09165043 -0.03995892 -0.22748503 VJAIP -0.02400452 -0.01622393 -0.01547448 -0.01499604 -0.07069898 VJAIM -0.01934079 -0.01326946 -0.01255216 -0.01212390 -0.05728631 BVATP -0.00738095 -0.00244096 -0.00683959 -0.00242931 -0.01909080 BVATM -0.01703957 -0.02601576 -0.01721814 -0.02602019 -0.08629366 BJATP -0.02308414 -0.01504066 -0.03023657 -0.01455191 -0.08291328 BJATM -0.02626964 -0.01665021 -0.03573408 -0.01622101 -0.09487493 BJAIP -0.16308440 -0.09356156 -0.09039159 -0.04978632 -0.39682387 BJAIM -0.03387462 -0.04745673 -0.05447863 -0.05215245 -0.18796243 Summed: -0.39185567 -0.29394875 -0.38537897 -0.25139478 -1.32257818 Reference energy: -303.5028100180 E2 (Non-variational): -1.3225781820 Shift correction: -0.0238182463 E2 (Variational): -1.3463964283 Total energy: -304.8492064462 Residual norm: 0.0000000649 Reference weight: 0.70984 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1749822130 One Inactive Excited: -0.3862388288 Two Inactive Excited: -0.7613571402 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.21247885 0.00009481 -0.00011247 -0.00000001 VJTU 1 Mu1.0002 In1.004 0.23392302 0.00011539 -0.00013087 -0.00000002 VJTU 1 Mu1.0003 In1.004 0.23631448 -0.00005603 0.00006249 0.00000000 VJTU 1 Mu1.0004 In1.004 0.26543862 0.00031329 -0.00037128 -0.00000012 VJTU 1 Mu1.0005 In1.004 0.27082503 0.00012670 -0.00017629 -0.00000002 VJTU 1 Mu1.0006 In1.004 0.29109073 -0.00034217 0.00039775 -0.00000014 VJTU 1 Mu1.0007 In1.004 0.29186524 0.00001326 -0.00005468 0.00000000 VJTU 1 Mu1.0008 In1.004 0.29425669 -0.00046816 0.00056335 -0.00000026 VJTU 1 Mu1.0001 In1.005 0.19534225 0.00022888 -0.00024758 -0.00000006 VJTU 1 Mu1.0002 In1.005 0.21678642 -0.00053775 0.00058915 -0.00000032 VJTU 1 Mu1.0003 In1.005 0.21917788 -0.00283288 0.00300628 -0.00000852 VJTU 1 Mu1.0004 In1.005 0.24830202 0.00045268 -0.00050350 -0.00000023 VJTU 1 Mu1.0005 In1.005 0.25368843 0.00053584 -0.00058960 -0.00000032 VJTU 1 Mu1.0006 In1.005 0.27395413 0.00043782 -0.00051248 -0.00000022 VJTU 1 Mu1.0007 In1.005 0.27472864 -0.00192985 0.00224152 -0.00000433 VJTU 1 Mu1.0008 In1.005 0.27712009 -0.01380881 0.01627585 -0.00022475 VJTU 1 Mu1.0001 In1.006 -0.37109967 0.00007123 0.00010442 0.00000001 VJTU 1 Mu1.0002 In1.006 -0.34965550 0.00009905 0.00011903 0.00000001 VJTU 1 Mu1.0003 In1.006 -0.34726404 -0.00005330 -0.00006349 0.00000000 VJTU 1 Mu1.0004 In1.006 -0.31813989 0.00047774 0.00063168 0.00000030 VJTU 1 Mu1.0005 In1.006 -0.31275348 0.00018097 0.00025705 0.00000005 VJTU 1 Mu1.0006 In1.006 -0.29248778 -0.00055095 -0.00068880 0.00000038 VJTU 1 Mu1.0007 In1.006 -0.29171328 0.00004033 0.00010831 0.00000000 VJTU 1 Mu1.0008 In1.006 -0.28932182 -0.00057660 -0.00065905 0.00000038 VJTU 1 Mu1.0009 In1.006 -0.25979371 -0.00036586 -0.00058563 0.00000021 VJTU 1 Mu1.0010 In1.006 -0.23454557 0.00040623 0.00061785 0.00000025 VJTU 1 Mu1.0011 In1.006 -0.04808486 -0.00159214 -0.00050139 0.00000080 VJTU 1 Mu1.0012 In1.006 -0.04569340 -0.01256652 -0.00411719 0.00005174 VJTU 1 Mu1.0013 In1.006 0.00908286 0.00055015 -0.00002201 -0.00000001 VJTU 1 Mu1.0001 In1.007 -0.43019451 -0.00053506 -0.00065222 0.00000035 VJTU 1 Mu1.0002 In1.007 -0.40875034 0.00224209 0.00273761 0.00000614 VJTU 1 Mu1.0003 In1.007 -0.40635888 0.01670284 0.02039218 0.00034061 VJTU 1 Mu1.0004 In1.007 -0.37723473 -0.00189015 -0.00221886 0.00000419 VJTU 1 Mu1.0005 In1.007 -0.37184832 -0.00219530 -0.00268170 0.00000589 VJTU 1 Mu1.0006 In1.007 -0.35158262 -0.00182787 -0.00214940 0.00000393 VJTU 1 Mu1.0007 In1.007 -0.35080812 0.00721776 0.00874108 0.00006309 VJTU 1 Mu1.0008 In1.007 -0.34841666 0.04941717 0.05947372 0.00293902 VJTU 1 Mu1.0009 In1.007 -0.31888855 0.00027413 0.00019429 0.00000005 VJTU 1 Mu1.0010 In1.007 -0.29364040 0.00013142 0.00000040 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.10717970 -0.00196235 -0.00122071 0.00000240 VJTU 1 Mu1.0012 In1.007 -0.10478824 -0.00031589 -0.00014614 0.00000005 VJTU 1 Mu1.0013 In1.007 -0.05001198 -0.01919302 -0.00336382 0.00006456 VJTU 1 Mu1.0001 In1.008 -0.51864691 0.00002201 0.00001602 0.00000000 VJTU 1 Mu1.0002 In1.008 -0.49720274 0.00005024 0.00002322 0.00000000 VJTU 1 Mu1.0003 In1.008 -0.49481128 -0.00008695 -0.00009837 0.00000001 VJTU 1 Mu1.0004 In1.008 -0.46568714 0.00014323 0.00019204 0.00000003 VJTU 1 Mu1.0005 In1.008 -0.46030073 0.00031056 0.00045586 0.00000014 VJTU 1 Mu1.0006 In1.008 -0.44003503 -0.00019083 -0.00021858 0.00000004 VJTU 1 Mu1.0007 In1.008 -0.43926053 0.00030968 0.00047615 0.00000015 VJTU 1 Mu1.0008 In1.008 -0.43686907 0.00002665 0.00001026 0.00000000 VJTU 1 Mu1.0009 In1.008 -0.40734095 0.00004515 0.00012306 0.00000001 VJTU 1 Mu1.0010 In1.008 -0.38209281 -0.00006700 -0.00015162 0.00000001 VJTU 1 Mu1.0011 In1.008 -0.19563210 0.00017685 0.00019950 0.00000004 VJTU 1 Mu1.0012 In1.008 -0.19324064 0.00086875 0.00092030 0.00000080 VJTU 1 Mu1.0013 In1.008 -0.13846439 -0.00015940 -0.00010479 0.00000002 VJTU 1 Mu1.0001 In1.009 -0.54326099 -0.00033347 -0.00043254 0.00000014 VJTU 1 Mu1.0002 In1.009 -0.52181682 -0.00164197 -0.00188031 0.00000309 VJTU 1 Mu1.0003 In1.009 -0.51942537 -0.01984859 -0.02335070 0.00046348 VJTU 1 Mu1.0004 In1.009 -0.49030122 -0.00083493 -0.00100450 0.00000084 VJTU 1 Mu1.0005 In1.009 -0.48491481 -0.00074264 -0.00081991 0.00000061 VJTU 1 Mu1.0006 In1.009 -0.46464911 -0.00073746 -0.00090391 0.00000067 VJTU 1 Mu1.0007 In1.009 -0.46387461 0.00409071 0.00491035 0.00002009 VJTU 1 Mu1.0008 In1.009 -0.46148315 0.03343378 0.04084365 0.00136556 VJTU 1 Mu1.0009 In1.009 -0.43195504 0.00015775 0.00016607 0.00000003 VJTU 1 Mu1.0010 In1.009 -0.40670689 0.00008488 0.00006120 0.00000001 VJTU 1 Mu1.0011 In1.009 -0.22024619 0.00910216 0.00480572 0.00004374 VJTU 1 Mu1.0012 In1.009 -0.21785473 -0.00135196 -0.00082059 0.00000111 VJTU 1 Mu1.0013 In1.009 -0.16307847 -0.00996476 -0.00360652 0.00003594 VJTU 1 Mu1.0001 In1.010 -0.59258318 0.00018092 0.00013653 0.00000002 VJTU 1 Mu1.0002 In1.010 -0.57113901 -0.00354471 -0.00401561 0.00001423 VJTU 1 Mu1.0003 In1.010 -0.56874755 -0.03341994 -0.03857539 0.00128919 VJTU 1 Mu1.0004 In1.010 -0.53962340 0.00158260 0.00187886 0.00000297 VJTU 1 Mu1.0005 In1.010 -0.53423699 0.00170422 0.00213021 0.00000363 VJTU 1 Mu1.0006 In1.010 -0.51397129 0.00164444 0.00200256 0.00000329 VJTU 1 Mu1.0007 In1.010 -0.51319679 -0.00349945 -0.00432214 0.00001513 VJTU 1 Mu1.0008 In1.010 -0.51080533 -0.01713354 -0.02049334 0.00035112 VJTU 1 Mu1.0009 In1.010 -0.48127722 -0.00041747 -0.00056797 0.00000024 VJTU 1 Mu1.0010 In1.010 -0.45602907 -0.00040202 -0.00056090 0.00000023 VJTU 1 Mu1.0011 In1.010 -0.26956837 0.01011543 0.00711171 0.00007194 VJTU 1 Mu1.0012 In1.010 -0.26717691 -0.00092387 -0.00052621 0.00000049 VJTU 1 Mu1.0013 In1.010 -0.21240065 0.00918165 0.00461027 0.00004233 VJTU 2 Mu2.0001 In2.002 0.20381337 -0.00023313 0.00025617 -0.00000006 VJTU 2 Mu2.0002 In2.002 0.20686395 0.00003209 -0.00001344 0.00000000 VJTU 2 Mu2.0003 In2.002 0.20925541 0.00245204 -0.00257260 -0.00000631 VJTU 2 Mu2.0004 In2.002 0.25677314 -0.00039576 0.00044995 -0.00000018 VJTU 2 Mu2.0005 In2.002 0.26175559 -0.00047965 0.00053016 -0.00000025 VJTU 2 Mu2.0006 In2.002 0.26403167 0.00037440 -0.00042772 -0.00000016 VJTU 2 Mu2.0007 In2.002 0.26521014 0.00078461 -0.00095136 -0.00000075 VJTU 2 Mu2.0008 In2.002 0.26760160 0.01238974 -0.01460010 -0.00018089 VJTU 2 Mu2.0001 In2.003 -0.42398729 0.00048041 0.00058737 0.00000028 VJTU 2 Mu2.0002 In2.003 -0.42093670 -0.00098462 -0.00121731 0.00000120 VJTU 2 Mu2.0003 In2.003 -0.41854525 -0.01379903 -0.01696100 0.00023405 VJTU 2 Mu2.0004 In2.003 -0.37102752 0.00150321 0.00176522 0.00000265 VJTU 2 Mu2.0005 In2.003 -0.36604507 0.00182397 0.00224435 0.00000409 VJTU 2 Mu2.0006 In2.003 -0.36376899 -0.00142893 -0.00165573 0.00000237 VJTU 2 Mu2.0007 In2.003 -0.36259052 -0.00235731 -0.00284584 0.00000671 VJTU 2 Mu2.0008 In2.003 -0.36019906 -0.04133808 -0.05021832 0.00207593 VJTU 2 Mu2.0009 In2.003 -0.31308530 -0.00019766 -0.00011104 0.00000002 VJTU 2 Mu2.0010 In2.003 -0.30542280 0.00024803 0.00015898 0.00000004 VJTU 2 Mu2.0011 In2.003 -0.12241665 0.00122729 0.00083607 0.00000103 VJTU 2 Mu2.0012 In2.003 -0.06945688 -0.00164666 0.00201041 -0.00000331 VJTU 2 Mu2.0001 In2.004 -0.53628544 0.00034541 0.00044226 0.00000015 VJTU 2 Mu2.0002 In2.004 -0.53323485 0.00191801 0.00232048 0.00000445 VJTU 2 Mu2.0003 In2.004 -0.53084340 0.01552502 0.01837214 0.00028523 VJTU 2 Mu2.0004 In2.004 -0.48332567 0.00075225 0.00091114 0.00000069 VJTU 2 Mu2.0005 In2.004 -0.47834322 0.00067129 0.00073767 0.00000050 VJTU 2 Mu2.0006 In2.004 -0.47606714 -0.00077710 -0.00094556 0.00000073 VJTU 2 Mu2.0007 In2.004 -0.47488867 -0.00219339 -0.00280732 0.00000616 VJTU 2 Mu2.0008 In2.004 -0.47249721 -0.02799493 -0.03450180 0.00096588 VJTU 2 Mu2.0009 In2.004 -0.42538345 -0.00014607 -0.00014693 0.00000002 VJTU 2 Mu2.0010 In2.004 -0.41772095 0.00020329 0.00022547 0.00000005 VJTU 2 Mu2.0011 In2.004 -0.23471481 0.00119821 0.00476874 0.00000571 VJTU 2 Mu2.0012 In2.004 -0.18175503 -0.00042429 0.00392511 -0.00000167 VJTU 2 Mu2.0001 In2.005 -0.58480738 0.00013116 0.00008834 0.00000001 VJTU 2 Mu2.0002 In2.005 -0.58175679 -0.00258458 -0.00308617 0.00000798 VJTU 2 Mu2.0003 In2.005 -0.57936533 -0.02612385 -0.03040826 0.00079438 VJTU 2 Mu2.0004 In2.005 -0.53184760 0.00132407 0.00159889 0.00000212 VJTU 2 Mu2.0005 In2.005 -0.52686516 0.00145563 0.00186561 0.00000272 VJTU 2 Mu2.0006 In2.005 -0.52458908 -0.00124368 -0.00150219 0.00000187 VJTU 2 Mu2.0007 In2.005 -0.52341061 -0.00007872 0.00001988 0.00000000 VJTU 2 Mu2.0008 In2.005 -0.52101915 -0.01539455 -0.01858844 0.00028616 VJTU 2 Mu2.0009 In2.005 -0.47390539 -0.00037290 -0.00052431 0.00000020 VJTU 2 Mu2.0010 In2.005 -0.46624289 0.00038913 0.00054907 0.00000021 VJTU 2 Mu2.0011 In2.005 -0.28323674 0.00059042 -0.00234229 -0.00000138 VJTU 2 Mu2.0012 In2.005 -0.23027697 -0.00142585 0.00247452 -0.00000353 VJTU 2 Mu2.0001 In2.006 -0.61579904 -0.00022402 -0.00034785 0.00000008 VJTU 2 Mu2.0002 In2.006 -0.61274845 0.00035946 0.00051662 0.00000019 VJTU 2 Mu2.0003 In2.006 -0.61035700 0.00057781 0.00064446 0.00000037 VJTU 2 Mu2.0004 In2.006 -0.56283927 0.00010161 0.00014791 0.00000002 VJTU 2 Mu2.0005 In2.006 -0.55785682 0.00033863 0.00061452 0.00000021 VJTU 2 Mu2.0006 In2.006 -0.55558074 0.00016314 0.00022922 0.00000004 VJTU 2 Mu2.0007 In2.006 -0.55440227 -0.00042775 -0.00075960 0.00000032 VJTU 2 Mu2.0008 In2.006 -0.55201081 0.00019849 0.00026390 0.00000005 VJTU 2 Mu2.0009 In2.006 -0.50489705 -0.00012415 -0.00020335 0.00000003 VJTU 2 Mu2.0010 In2.006 -0.49723455 -0.00015632 -0.00025111 0.00000004 VJTU 2 Mu2.0011 In2.006 -0.31422840 0.00016183 0.00021656 0.00000004 VJTU 2 Mu2.0012 In2.006 -0.26126863 -0.00005043 -0.00009343 0.00000000 VJTU 3 Mu3.0001 In3.004 -0.43122559 0.00003068 0.00004114 0.00000000 VJTU 3 Mu3.0002 In3.004 -0.41576353 0.00051214 0.00070536 0.00000036 VJTU 3 Mu3.0003 In3.004 -0.40515204 0.00030263 0.00043234 0.00000013 VJTU 3 Mu3.0004 In3.004 -0.39777392 -0.00054965 -0.00073550 0.00000040 VJTU 3 Mu3.0005 In3.004 -0.37644933 -0.00034714 -0.00048547 0.00000017 VJTU 3 Mu3.0006 In3.004 -0.37405788 -0.00002506 -0.00002996 0.00000000 VJTU 3 Mu3.0007 In3.004 -0.15414549 0.00010157 0.00013040 0.00000001 VJTU 3 Mu3.0008 In3.004 -0.09620327 0.00028902 0.00020390 0.00000006 VJTU 3 Mu3.0001 In3.005 -0.51905177 -0.01828234 -0.02243471 0.00041016 VJTU 3 Mu3.0002 In3.005 -0.50358971 0.00060644 0.00066979 0.00000041 VJTU 3 Mu3.0003 In3.005 -0.49297821 0.00070251 0.00078351 0.00000055 VJTU 3 Mu3.0004 In3.005 -0.48560009 0.00059037 0.00067175 0.00000040 VJTU 3 Mu3.0005 In3.005 -0.46427551 0.00310839 0.00360135 0.00001119 VJTU 3 Mu3.0006 In3.005 -0.46188405 0.02430064 0.02841089 0.00069040 VJTU 3 Mu3.0007 In3.005 -0.24197167 0.00031940 0.00170534 0.00000054 VJTU 3 Mu3.0008 In3.005 -0.18402945 -0.00043582 0.00368187 -0.00000160 VJTU 3 Mu3.0001 In3.006 -0.53254705 0.01310123 0.01548171 0.00020283 VJTU 3 Mu3.0002 In3.006 -0.51708499 -0.00193220 -0.00231489 0.00000447 VJTU 3 Mu3.0003 In3.006 -0.50647349 -0.00193706 -0.00230050 0.00000446 VJTU 3 Mu3.0004 In3.006 -0.49909537 -0.00191583 -0.00234013 0.00000448 VJTU 3 Mu3.0005 In3.006 -0.47777079 -0.00647155 -0.00782519 0.00005064 VJTU 3 Mu3.0006 In3.006 -0.47537933 -0.04539676 -0.05498085 0.00249595 VJTU 3 Mu3.0007 In3.006 -0.25546694 -0.00122445 -0.00173192 0.00000212 VJTU 3 Mu3.0008 In3.006 -0.19752472 0.00105977 -0.00751318 -0.00000796 VJTU 3 Mu3.0001 In3.007 -0.55518084 0.00036135 0.00042944 0.00000016 VJTU 3 Mu3.0002 In3.007 -0.53971878 0.00018006 0.00022284 0.00000004 VJTU 3 Mu3.0003 In3.007 -0.52910728 -0.00006946 -0.00008593 0.00000001 VJTU 3 Mu3.0004 In3.007 -0.52172916 -0.00020802 -0.00025499 0.00000005 VJTU 3 Mu3.0005 In3.007 -0.50040458 -0.00000541 0.00000045 0.00000000 VJTU 3 Mu3.0006 In3.007 -0.49801312 -0.00054628 -0.00065002 0.00000036 VJTU 3 Mu3.0007 In3.007 -0.27810073 0.00030114 0.00033686 0.00000010 VJTU 3 Mu3.0008 In3.007 -0.22015852 0.00035329 0.00036197 0.00000013 VJTU 4 Mu4.0001 In4.002 -0.55344019 -0.00001982 -0.00001739 0.00000000 VJTU 4 Mu4.0002 In4.002 -0.53439170 0.00173484 0.00212955 0.00000369 VJTU 4 Mu4.0003 In4.002 -0.53200025 0.01703913 0.02088580 0.00035588 VJTU 4 Mu4.0004 In4.002 -0.49549799 -0.00052059 -0.00057099 0.00000030 VJTU 4 Mu4.0005 In4.002 -0.49509401 0.00052131 0.00057169 0.00000030 VJTU 4 Mu4.0006 In4.002 -0.48143193 0.00163979 0.00192820 0.00000316 VJTU 4 Mu4.0007 In4.002 -0.47904047 0.02224131 0.02573385 0.00057235 VJTU 4 Mu4.0008 In4.002 -0.47722399 -0.00066066 -0.00074390 0.00000049 VJTU 4 Mu4.0009 In4.002 -0.43715180 -0.00000715 -0.00001235 0.00000000 VJTU 4 Mu4.0010 In4.002 -0.42426421 -0.00005001 -0.00006231 0.00000000 VJTU 4 Mu4.0011 In4.002 -0.25186956 0.00083602 0.00223085 0.00000187 VJTU 4 Mu4.0012 In4.002 -0.19352338 0.00019178 -0.00358698 -0.00000069 VJTU 4 Mu4.0001 In4.003 -0.56729037 -0.00004663 -0.00004770 0.00000000 VJTU 4 Mu4.0002 In4.003 -0.54824188 0.00133810 0.00158001 0.00000211 VJTU 4 Mu4.0003 In4.003 -0.54585042 0.01334291 0.01573075 0.00020989 VJTU 4 Mu4.0004 In4.003 -0.50934817 -0.00192755 -0.00231950 0.00000447 VJTU 4 Mu4.0005 In4.003 -0.50894419 0.00192662 0.00232227 0.00000447 VJTU 4 Mu4.0006 In4.003 -0.49528211 0.00286371 0.00347421 0.00000995 VJTU 4 Mu4.0007 In4.003 -0.49289065 0.04725757 0.05689150 0.00268855 VJTU 4 Mu4.0008 In4.003 -0.49107416 -0.00193672 -0.00231856 0.00000449 VJTU 4 Mu4.0009 In4.003 -0.45100198 -0.00002258 -0.00003114 0.00000000 VJTU 4 Mu4.0010 In4.003 -0.43811439 -0.00011453 -0.00015040 0.00000002 VJTU 4 Mu4.0011 In4.003 -0.26571974 0.00219918 0.00284980 0.00000627 VJTU 4 Mu4.0012 In4.003 -0.20737355 0.00108899 -0.00780745 -0.00000850 VJTIM 1 Mu1.0001 In1.007 In1.006 -0.15287332 -0.00068230 -0.00051243 0.00000035 VJTIM 1 Mu1.0002 In1.007 In1.006 -0.13741126 0.00026975 0.00020261 0.00000005 VJTIM 1 Mu1.0003 In1.007 In1.006 -0.12679977 -0.00036064 -0.00026831 0.00000010 VJTIM 1 Mu1.0004 In1.007 In1.006 -0.11942186 -0.00024674 -0.00016616 0.00000004 VJTIM 1 Mu1.0005 In1.007 In1.006 -0.09809707 -0.00072638 -0.00041174 0.00000030 VJTIM 1 Mu1.0006 In1.007 In1.006 -0.09570561 -0.00298722 -0.00152052 0.00000454 VJTIM 1 Mu1.0001 In1.008 In1.006 -0.24132573 0.00000729 0.00000880 0.00000000 VJTIM 1 Mu1.0002 In1.008 In1.006 -0.22586367 0.00003182 0.00001404 0.00000000 VJTIM 1 Mu1.0003 In1.008 In1.006 -0.21525218 0.00017598 0.00013465 0.00000002 VJTIM 1 Mu1.0004 In1.008 In1.006 -0.20787426 0.00004125 0.00002799 0.00000000 VJTIM 1 Mu1.0005 In1.008 In1.006 -0.18654948 -0.00021289 -0.00015677 0.00000003 VJTIM 1 Mu1.0006 In1.008 In1.006 -0.18415802 0.00002127 0.00001210 0.00000000 VJTIM 1 Mu1.0001 In1.008 In1.007 -0.30042057 -0.00041541 -0.00038165 0.00000016 VJTIM 1 Mu1.0002 In1.008 In1.007 -0.28495851 0.00017153 0.00018279 0.00000003 VJTIM 1 Mu1.0003 In1.008 In1.007 -0.27434701 -0.00001857 -0.00009612 0.00000000 VJTIM 1 Mu1.0004 In1.008 In1.007 -0.26696910 -0.00015744 -0.00016605 0.00000003 VJTIM 1 Mu1.0005 In1.008 In1.007 -0.24564431 -0.00000663 -0.00008448 0.00000000 VJTIM 1 Mu1.0006 In1.008 In1.007 -0.24325285 -0.00008226 -0.00005738 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.006 -0.26593981 0.00260608 0.00274725 0.00000716 VJTIM 1 Mu1.0002 In1.009 In1.006 -0.25047775 -0.00009637 -0.00007450 0.00000001 VJTIM 1 Mu1.0003 In1.009 In1.006 -0.23986626 0.00083792 0.00086435 0.00000072 VJTIM 1 Mu1.0004 In1.009 In1.006 -0.23248835 0.00006672 0.00004712 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.006 -0.21116356 0.00094586 0.00094627 0.00000090 VJTIM 1 Mu1.0006 In1.009 In1.006 -0.20877210 -0.00206245 -0.00193495 0.00000399 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.32503465 0.00085009 0.00092061 0.00000078 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.30957259 -0.00016397 -0.00015738 0.00000003 VJTIM 1 Mu1.0003 In1.009 In1.007 -0.29896110 0.00075611 0.00083556 0.00000063 VJTIM 1 Mu1.0004 In1.009 In1.007 -0.29158318 0.00516475 0.00598308 0.00003090 VJTIM 1 Mu1.0005 In1.009 In1.007 -0.27025839 0.00463239 0.00551578 0.00002555 VJTIM 1 Mu1.0006 In1.009 In1.007 -0.26786693 -0.00008628 -0.00019509 0.00000002 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.41348706 -0.00048916 -0.00053346 0.00000026 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.39802500 0.00004752 0.00005539 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 -0.38741350 -0.00035399 -0.00042019 0.00000015 VJTIM 1 Mu1.0004 In1.009 In1.008 -0.38003559 -0.00004379 -0.00004659 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.008 -0.35871080 -0.00041792 -0.00051330 0.00000021 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.35631934 0.00047042 0.00049790 0.00000023 VJTIM 1 Mu1.0001 In1.010 In1.004 0.26831652 0.00013231 -0.00028433 -0.00000004 VJTIM 1 Mu1.0002 In1.010 In1.004 0.28377858 0.00002053 -0.00002437 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.004 0.29439008 0.00059523 -0.00059393 -0.00000035 VJTIM 1 Mu1.0001 In1.010 In1.005 0.25117992 -0.00016815 0.00018159 -0.00000003 VJTIM 1 Mu1.0002 In1.010 In1.005 0.26664198 0.00003655 -0.00004130 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.005 0.27725348 -0.00053389 0.00054893 -0.00000029 VJTIM 1 Mu1.0004 In1.010 In1.005 0.28463139 -0.00129740 0.00151619 -0.00000197 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.31526199 0.00258480 0.00301244 0.00000779 VJTIM 1 Mu1.0002 In1.010 In1.006 -0.29979994 -0.00007457 -0.00007331 0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.006 -0.28918844 0.00132007 0.00134842 0.00000178 VJTIM 1 Mu1.0004 In1.010 In1.006 -0.28181053 0.00002034 0.00001343 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.006 -0.26048574 0.00200659 0.00204422 0.00000410 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.25809428 0.00221961 0.00231486 0.00000514 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.37435683 0.00127743 0.00134501 0.00000172 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.35889477 -0.00012398 -0.00013590 0.00000002 VJTIM 1 Mu1.0003 In1.010 In1.007 -0.34828328 0.00108339 0.00116950 0.00000127 VJTIM 1 Mu1.0004 In1.010 In1.007 -0.34090536 0.00459218 0.00549761 0.00002525 VJTIM 1 Mu1.0005 In1.010 In1.007 -0.31958058 0.00386081 0.00502778 0.00001941 VJTIM 1 Mu1.0006 In1.010 In1.007 -0.31718912 0.00009385 0.00001840 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.46280924 -0.00010343 -0.00021255 0.00000002 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.44734718 0.00000417 -0.00000497 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.43673569 -0.00055678 -0.00056586 0.00000032 VJTIM 1 Mu1.0004 In1.010 In1.008 -0.42935777 -0.00000064 0.00000643 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.008 -0.40803298 -0.00080861 -0.00085628 0.00000069 VJTIM 1 Mu1.0006 In1.010 In1.008 -0.40564152 -0.00041208 -0.00043793 0.00000018 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.48742332 -0.00010235 -0.00009313 0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.47196126 -0.00015915 -0.00019280 0.00000003 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.46134977 -0.00001704 -0.00003702 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.45397185 0.00465409 0.00554046 0.00002579 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.43264707 0.00420529 0.00579023 0.00002435 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.43025561 -0.00045350 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In2.003 -0.36330534 -0.00292433 -0.00337962 0.00000988 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.35269385 0.00244521 0.00265858 0.00000650 VJTIM 1 Mu1.0004 In2.005 In2.003 -0.34531593 0.00008501 0.00009337 0.00000001 VJTIM 1 Mu1.0005 In2.005 In2.003 -0.32399115 0.00143859 0.00157825 0.00000227 VJTIM 1 Mu1.0006 In2.005 In2.003 -0.32159969 0.00032422 0.00034981 0.00000011 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.49106555 -0.00009244 -0.00007502 0.00000001 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.47560349 -0.00305892 -0.00345012 0.00001055 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.46499200 0.00294208 0.00293139 0.00000862 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.45761409 0.00011937 0.00014704 0.00000002 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.43628930 -0.00009159 -0.00013347 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.43389784 -0.00000423 0.00003434 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.002 0.21804159 0.00014161 -0.00013319 -0.00000002 VJTIM 1 Mu1.0002 In2.006 In2.002 0.23350365 0.00002522 -0.00001821 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.002 0.24411515 0.00082795 -0.00078422 -0.00000065 VJTIM 1 Mu1.0004 In2.006 In2.002 0.25149306 -0.00005651 0.00005635 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.002 0.27281785 0.00103573 -0.00105513 -0.00000109 VJTIM 1 Mu1.0006 In2.006 In2.002 0.27520931 -0.00009821 0.00009999 -0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.40975906 -0.00216820 -0.00231395 0.00000502 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.39429701 0.00013284 0.00012415 0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.38368551 -0.00196329 -0.00208064 0.00000408 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.37630760 -0.00006769 -0.00005756 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.35498281 -0.00268041 -0.00293958 0.00000788 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.35259135 -0.00019488 -0.00018465 0.00000004 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52205721 0.00003038 -0.00000310 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.50659516 0.00008137 0.00008400 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.49598366 -0.00017358 -0.00015200 0.00000003 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.48860575 -0.00002522 -0.00002434 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.46728096 -0.00015924 -0.00015252 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.46488950 -0.00006928 -0.00007131 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.57057915 0.00049924 0.00047313 0.00000024 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.55511709 0.00002618 0.00003199 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.54450560 0.00052780 0.00054898 0.00000029 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.53712769 -0.00001003 -0.00001392 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.51580290 0.00076990 0.00083396 0.00000064 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.51341144 0.00001467 0.00000555 0.00000000 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.37162685 0.00058187 0.00034555 0.00000020 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.35616479 0.00011089 0.00012125 0.00000001 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.34555330 -0.00002928 -0.00002476 0.00000000 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.33817538 -0.00010474 -0.00011362 0.00000001 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.31685059 -0.00010178 -0.00006824 0.00000001 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.31445913 -0.00093100 -0.00062465 0.00000058 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.38512212 -0.00058764 -0.00041786 0.00000025 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.36966007 0.00006796 0.00007922 0.00000001 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.35904857 0.00010022 0.00007305 0.00000001 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.35167066 -0.00009212 -0.00012847 0.00000001 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.33034587 0.00028373 0.00019182 0.00000005 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.32795441 0.00166632 0.00102836 0.00000171 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.47294830 0.00008138 0.00004728 0.00000000 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.45748624 -0.00020351 -0.00019089 0.00000004 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.44687475 0.00000428 0.00002249 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.43949684 0.00095350 0.00103265 0.00000098 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.41817205 0.00155541 0.00168685 0.00000262 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.41578059 0.00001055 0.00000056 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.40775591 -0.00001043 -0.00000741 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.39229386 0.00001064 -0.00002392 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.38168236 -0.00001961 -0.00005931 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.37430445 0.00003229 0.00001546 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.35297966 0.00003457 0.00007649 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.35058820 0.00001104 0.00000245 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.49558209 -0.00176938 -0.00094921 0.00000168 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.48012004 -0.00024695 -0.00012552 0.00000003 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.46950854 -0.00005808 -0.00011287 0.00000001 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.46213063 0.00030836 0.00023898 0.00000007 VJTIM 1 Mu1.0005 In3.007 In3.005 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Mu1.0006 In4.003 In4.002 -0.41753768 0.00015480 0.00016844 0.00000003 VJTIM 2 Mu2.0001 In2.002 In1.008 0.29070319 -0.00000359 0.00000687 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.26608911 -0.00009432 0.00009375 -0.00000001 VJTIM 2 Mu2.0002 In2.002 In1.009 0.28513759 0.00069169 -0.00084926 -0.00000059 VJTIM 2 Mu2.0003 In2.002 In1.009 0.28752905 -0.00010461 0.00011511 -0.00000001 VJTIM 2 Mu2.0001 In2.002 In1.010 0.21676692 -0.00020567 0.00020700 -0.00000004 VJTIM 2 Mu2.0002 In2.002 In1.010 0.23581541 0.00069088 -0.00075544 -0.00000052 VJTIM 2 Mu2.0003 In2.002 In1.010 0.23820687 0.00005807 -0.00004588 0.00000000 VJTIM 2 Mu2.0004 In2.002 In1.010 0.27470922 -0.00007787 0.00008283 -0.00000001 VJTIM 2 Mu2.0005 In2.002 In1.010 0.27511311 -0.00126307 0.00143531 -0.00000181 VJTIM 2 Mu2.0006 In2.002 In1.010 0.28877519 0.00195510 -0.00231691 -0.00000453 VJTIM 2 Mu2.0007 In2.002 In1.010 0.29116664 -0.00020967 0.00025947 -0.00000005 VJTIM 2 Mu2.0008 In2.002 In1.010 0.29298312 -0.00015804 0.00004541 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.18955022 0.00000762 0.00000982 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.17050174 0.00007013 0.00005356 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.16811028 0.00061909 0.00047661 0.00000030 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.13160793 0.00027552 0.00020063 0.00000006 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.13120404 -0.00024380 -0.00017646 0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.11754196 0.00013439 0.00014074 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.11515050 -0.00266546 -0.00143663 0.00000383 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.11333403 0.00037036 0.00025461 0.00000009 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.07326175 -0.00007377 -0.00003157 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.06037425 -0.00001950 -0.00000983 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.24864506 -0.00033284 -0.00035430 0.00000012 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.22959658 0.00036361 0.00041748 0.00000015 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.22720512 -0.00004421 -0.00005031 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.19070277 -0.00225621 -0.00210875 0.00000476 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.19029888 -0.00226916 -0.00212159 0.00000481 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.17663680 0.00109009 0.00099557 0.00000109 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.17424534 -0.00011996 -0.00009209 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.17242886 -0.00104756 -0.00092552 0.00000097 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.13235658 0.00632260 0.00459318 0.00002904 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.11946909 0.00506096 0.00341957 0.00001731 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.33709747 0.00000686 0.00001330 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.31804899 -0.00004709 -0.00004009 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.31565753 -0.00039704 -0.00035815 0.00000014 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.27915517 -0.00017377 -0.00018672 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.27875129 0.00017978 0.00018976 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.26508921 -0.00003421 -0.00012353 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.26269775 0.00011385 0.00006491 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.26088127 0.00001140 -0.00007301 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.22080899 0.00001159 0.00001353 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.20792149 0.00000143 0.00001067 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.36171155 0.00073308 0.00087378 0.00000064 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.34266307 -0.00024658 -0.00033040 0.00000008 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.34027161 -0.00068400 -0.00073054 0.00000050 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.30376926 -0.00123225 -0.00142164 0.00000175 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.30336537 0.00320230 0.00365756 0.00001171 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.28970329 -0.00528366 -0.00613847 0.00003243 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.28731183 0.00100353 0.00111732 0.00000112 VJTIM 2 Mu2.0008 In2.003 In1.009 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Mu2.0001 In2.004 In1.004 0.28173014 0.00000094 -0.00000295 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.26459354 -0.00009398 0.00009265 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.005 0.28364202 0.00063400 -0.00073107 -0.00000046 VJTIM 2 Mu2.0003 In2.004 In1.005 0.28603348 -0.00003823 0.00004261 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.30184838 -0.00000090 -0.00000004 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.28279989 -0.00020826 -0.00017852 0.00000004 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.28040843 -0.00216491 -0.00192741 0.00000417 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.24390608 -0.00014351 -0.00012938 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.24350219 0.00010592 0.00008505 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.22984011 -0.00118811 -0.00117710 0.00000140 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.22744865 -0.00155509 -0.00124069 0.00000193 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.22563218 -0.00104996 -0.00105308 0.00000111 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.18555990 -0.00004516 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In1.008 -0.43034714 0.00005502 0.00004334 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.42795568 0.00042283 0.00039203 0.00000017 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.39145333 0.00005300 0.00006880 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.39104944 -0.00001949 -0.00001104 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.37738736 0.00045010 0.00052365 0.00000024 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.37499590 0.00025795 0.00021641 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.37317942 0.00039134 0.00047388 0.00000019 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.33310714 0.00000357 0.00000447 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.32021964 0.00000429 0.00000898 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.47400970 -0.00123509 -0.00151517 0.00000187 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.45496122 -0.00175962 -0.00212173 0.00000373 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.45256976 0.00018360 0.00023813 0.00000004 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.41606741 0.00206118 0.00240750 0.00000496 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.41566352 0.00217402 0.00254933 0.00000554 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.40200144 -0.00250640 -0.00301050 0.00000755 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.39960998 0.00030741 0.00038499 0.00000012 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.39779350 0.00231310 0.00263744 0.00000610 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.35772123 0.00330356 0.00385101 0.00001272 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.34483373 0.00272701 0.00316893 0.00000864 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.52333188 -0.00209047 -0.00235048 0.00000491 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.50428340 -0.00161236 -0.00203110 0.00000327 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.50189194 0.00024359 0.00025868 0.00000006 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.46538959 -0.00076828 -0.00089200 0.00000069 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.46498570 0.00317184 0.00366855 0.00001164 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.45132362 -0.00245189 -0.00309450 0.00000759 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.44893216 0.00033317 0.00043618 0.00000015 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.44711569 -0.00113500 -0.00136648 0.00000155 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.40704341 -0.00166362 -0.00195034 0.00000324 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.39415591 -0.00273418 -0.00323343 0.00000884 VJTIM 2 Mu2.0001 In2.005 In1.004 0.23320820 0.00000467 -0.00000593 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.25225669 0.00000252 -0.00001554 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.004 0.25464815 0.00009963 -0.00020644 -0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.004 0.29115050 0.00001876 -0.00002180 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.004 0.29155439 0.00002078 -0.00002505 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.005 0.21607160 0.00019837 -0.00019733 -0.00000004 VJTIM 2 Mu2.0002 In2.005 In1.005 0.23512009 -0.00059440 0.00061117 -0.00000036 VJTIM 2 Mu2.0003 In2.005 In1.005 0.23751155 0.00019392 -0.00017906 -0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.005 0.27401390 0.00111106 -0.00126879 -0.00000141 VJTIM 2 Mu2.0005 In2.005 In1.005 0.27441779 0.00008201 -0.00008670 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.005 0.28807986 -0.00022968 0.00016953 -0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.005 0.29047132 0.00005516 -0.00005353 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.005 0.29228780 0.00163621 -0.00163723 -0.00000268 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.35037031 0.00000600 0.00001063 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.33132183 0.00018733 0.00018094 0.00000003 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.32893037 0.00207710 0.00205543 0.00000427 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.29242802 0.00011596 0.00012304 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.29202413 -0.00006067 -0.00005915 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.27836205 0.00127512 0.00134893 0.00000172 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.27597059 -0.00226665 -0.00212129 0.00000481 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.27415411 0.00162582 0.00164188 0.00000267 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.23408184 -0.00002470 -0.00002421 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.22119434 -0.00008586 -0.00007069 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.40946515 -0.00113837 -0.00134107 0.00000153 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.39041667 0.00017536 0.00027231 0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.38802521 -0.00112925 -0.00118153 0.00000133 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.35152286 -0.00437068 -0.00511113 0.00002234 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.35111897 -0.00075417 -0.00087957 0.00000066 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.33745689 0.00124546 0.00131039 0.00000163 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.33506543 0.00034988 0.00039623 0.00000014 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.33324895 -0.00547054 -0.00607235 0.00003322 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.29317667 0.00217386 0.00247144 0.00000537 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.28028917 0.00453449 0.00485116 0.00002200 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.49791756 0.00001010 0.00001630 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.47886907 -0.00000708 -0.00000578 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.47647761 -0.00006361 -0.00009857 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.43997526 -0.00000380 0.00000749 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.43957138 0.00001188 0.00001126 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.42590930 -0.00059141 -0.00063146 0.00000037 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.42351784 0.00048585 0.00046952 0.00000023 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.42170136 -0.00066811 -0.00069008 0.00000046 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.38162908 -0.00000171 -0.00000392 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.36874158 0.00001945 0.00001516 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.52253164 0.00203567 0.00228325 0.00000465 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.50348316 0.00152533 0.00183641 0.00000280 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.50109170 -0.00010566 -0.00017572 0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.46458934 -0.00299852 -0.00349260 0.00001047 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.46418546 0.00090005 0.00105195 0.00000095 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.45052338 -0.00127651 -0.00159564 0.00000204 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.44813192 0.00019015 0.00028192 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.44631544 -0.00206449 -0.00246149 0.00000508 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.40624316 0.00176257 0.00206051 0.00000363 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.39335566 0.00268530 0.00312144 0.00000838 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.57185382 0.00268427 0.00290925 0.00000781 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.55280534 0.00071220 0.00119228 0.00000085 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.55041388 -0.00012244 -0.00016774 0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.51391153 0.00128572 0.00149267 0.00000192 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.51350764 0.00146037 0.00167584 0.00000245 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.49984556 -0.00035763 -0.00078747 0.00000028 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.49745410 0.00006529 0.00010546 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.49563762 0.00014979 0.00044385 0.00000007 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.45556534 -0.00089405 -0.00103823 0.00000093 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.44267784 -0.00132406 -0.00164061 0.00000217 VJTIM 2 Mu2.0001 In2.006 In1.004 0.20221654 0.00005010 -0.00003232 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.004 0.22126502 -0.00049600 0.00042581 -0.00000021 VJTIM 2 Mu2.0003 In2.006 In1.004 0.22365648 0.00005314 -0.00004294 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.004 0.26015883 -0.00006459 0.00005911 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.004 0.26056272 -0.00007310 0.00007499 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.004 0.27422480 -0.00131605 0.00135861 -0.00000179 VJTIM 2 Mu2.0007 In2.006 In1.004 0.27661626 0.00015604 -0.00016393 -0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.004 0.27843274 0.00116974 -0.00120084 -0.00000140 VJTIM 2 Mu2.0001 In2.006 In1.005 0.18507994 -0.00000883 0.00000917 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.20412842 0.00005352 -0.00005264 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.20651988 0.00009767 -0.00008783 -0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.005 0.24302223 -0.00007101 0.00006839 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.005 0.24342612 0.00005639 -0.00005601 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.005 0.25708820 0.00100502 -0.00098852 -0.00000099 VJTIM 2 Mu2.0007 In2.006 In1.005 0.25947966 -0.00013031 0.00012968 -0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.005 0.26129614 0.00077914 -0.00076795 -0.00000060 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.38136198 0.00000289 -0.00000538 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.36231349 -0.00040745 -0.00046872 0.00000019 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.35992203 0.00000587 0.00001894 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.32341968 0.00007845 0.00005241 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.32301579 0.00008801 0.00006541 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.30935371 -0.00272030 -0.00296356 0.00000806 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.30696225 0.00033878 0.00036408 0.00000012 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.30514578 0.00263527 0.00279526 0.00000737 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.26507350 -0.00001202 -0.00002138 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.25218600 -0.00130049 -0.00126561 0.00000165 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.44045681 0.00002702 0.00003310 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.42140833 -0.00012666 -0.00014952 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.41901687 -0.00175071 -0.00181251 0.00000317 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.38251452 0.00004401 0.00007989 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.38211063 0.00007268 0.00005905 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.36844855 -0.00223752 -0.00243986 0.00000546 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.36605709 0.00066836 0.00069600 0.00000047 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.36424061 -0.00203829 -0.00218369 0.00000445 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.32416834 -0.00001861 -0.00002221 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.31128084 -0.00006858 -0.00008220 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.52890922 -0.00009480 -0.00004026 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.50986074 0.00061695 0.00050228 0.00000031 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.50746928 -0.00006673 -0.00005409 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.47096693 0.00003456 0.00003918 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.47056304 0.00004233 0.00005728 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.45690096 0.00092666 0.00106366 0.00000099 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.45450950 -0.00011360 -0.00012960 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.45269302 -0.00084236 -0.00095132 0.00000080 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.41262074 -0.00003618 -0.00003685 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.39973324 0.00035338 0.00037324 0.00000013 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.55352330 -0.00004786 -0.00005342 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.53447482 -0.00007432 -0.00006569 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.53208336 0.00007033 0.00004211 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.49558101 0.00005154 0.00006650 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.49517712 0.00001739 0.00001524 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.48151504 -0.00004575 -0.00003194 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.47912358 0.00007647 0.00007220 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.47730710 -0.00001663 -0.00000046 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.43723483 -0.00001604 -0.00001806 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.42434733 -0.00003783 -0.00004092 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.60284548 -0.00006553 -0.00006910 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.58379700 -0.00006057 -0.00007334 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.58140554 -0.00043710 -0.00039717 0.00000017 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.54490319 -0.00002329 -0.00002589 0.00000000 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0.00087626 0.00060672 0.00000053 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.32979907 -0.00000303 -0.00000098 0.00000000 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.28972679 0.00001255 0.00002871 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.27683929 -0.00000393 -0.00000191 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.49384145 0.00005211 0.00002596 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.47479297 0.00088552 0.00099654 0.00000088 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.47240151 -0.00009716 -0.00012072 0.00000001 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.43589915 -0.00062418 -0.00047660 0.00000030 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.43549527 -0.00063416 -0.00057721 0.00000037 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.42183319 0.00134058 0.00156693 0.00000210 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.41944173 -0.00013887 -0.00017997 0.00000002 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.41762525 -0.00140438 -0.00161892 0.00000227 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.37755297 -0.00081746 -0.00077390 0.00000063 VJTIM 2 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0.00000006 VJTIM 3 Mu3.0001 In3.006 In1.010 -0.54647971 -0.00016380 -0.00010312 0.00000002 VJTIM 3 Mu3.0002 In3.006 In1.010 -0.52503553 -0.00162488 -0.00177407 0.00000288 VJTIM 3 Mu3.0003 In3.006 In1.010 -0.52264407 -0.00005400 -0.00002390 0.00000000 VJTIM 3 Mu3.0004 In3.006 In1.010 -0.49351994 0.00030322 0.00030327 0.00000009 VJTIM 3 Mu3.0005 In3.006 In1.010 -0.48813353 0.00044107 0.00046681 0.00000021 VJTIM 3 Mu3.0006 In3.006 In1.010 -0.46786782 0.00467196 0.00551285 0.00002576 VJTIM 3 Mu3.0007 In3.006 In1.010 -0.46709324 0.00479757 0.00614667 0.00002949 VJTIM 3 Mu3.0008 In3.006 In1.010 -0.46470178 0.00046287 0.00057840 0.00000027 VJTIM 3 Mu3.0009 In3.006 In1.010 -0.43517375 -0.00020247 -0.00022698 0.00000005 VJTIM 3 Mu3.0010 In3.006 In1.010 -0.40992552 0.00181748 0.00224403 0.00000408 VJTIM 3 Mu3.0001 In3.007 In1.004 0.23594852 0.00002216 -0.00000767 0.00000000 VJTIM 3 Mu3.0002 In3.007 In1.004 0.25739270 -0.00000329 0.00002186 0.00000000 VJTIM 3 Mu3.0003 In3.007 In1.004 0.25978416 0.00000159 -0.00000711 0.00000000 VJTIM 3 Mu3.0004 In3.007 In1.004 0.28890830 0.00043788 -0.00041534 -0.00000018 VJTIM 3 Mu3.0005 In3.007 In1.004 0.29429470 -0.00024222 0.00025229 -0.00000006 VJTIM 3 Mu3.0001 In3.007 In1.005 0.21881192 -0.00015496 0.00014416 -0.00000002 VJTIM 3 Mu3.0002 In3.007 In1.005 0.24025610 0.00020844 -0.00022747 -0.00000005 VJTIM 3 Mu3.0003 In3.007 In1.005 0.24264756 0.00009214 -0.00022151 -0.00000002 VJTIM 3 Mu3.0004 In3.007 In1.005 0.27177170 -0.00028180 0.00026712 -0.00000008 VJTIM 3 Mu3.0005 In3.007 In1.005 0.27715810 0.00033810 -0.00036253 -0.00000012 VJTIM 3 Mu3.0006 In3.007 In1.005 0.29742382 -0.00028258 0.00028818 -0.00000008 VJTIM 3 Mu3.0007 In3.007 In1.005 0.29819839 0.00026514 -0.00021819 -0.00000006 VJTIM 3 Mu3.0001 In3.007 In1.006 -0.34763000 0.00012686 0.00008544 0.00000001 VJTIM 3 Mu3.0002 In3.007 In1.006 -0.32618581 0.00015269 0.00012469 0.00000002 VJTIM 3 Mu3.0003 In3.007 In1.006 -0.32379436 -0.00000463 0.00001154 0.00000000 VJTIM 3 Mu3.0004 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Mu3.0002 In3.007 In1.010 -0.54766932 0.00089365 0.00070332 0.00000063 VJTIM 3 Mu3.0003 In3.007 In1.010 -0.54527786 0.00304009 0.00169090 0.00000514 VJTIM 3 Mu3.0004 In3.007 In1.010 -0.51615373 0.00024886 0.00026477 0.00000007 VJTIM 3 Mu3.0005 In3.007 In1.010 -0.51076732 0.00130685 0.00138688 0.00000181 VJTIM 3 Mu3.0006 In3.007 In1.010 -0.49050161 0.00041638 0.00050184 0.00000021 VJTIM 3 Mu3.0007 In3.007 In1.010 -0.48972703 0.00158818 0.00188175 0.00000299 VJTIM 3 Mu3.0008 In3.007 In1.010 -0.48733557 0.00105298 0.00034560 0.00000036 VJTIM 3 Mu3.0009 In3.007 In1.010 -0.45780754 -0.00091005 -0.00103700 0.00000094 VJTIM 3 Mu3.0010 In3.007 In1.010 -0.43255931 0.00107076 0.00127614 0.00000137 VJTIM 3 Mu3.0001 In4.002 In2.002 0.25351422 -0.00033051 0.00034130 -0.00000011 VJTIM 3 Mu3.0002 In4.002 In2.002 0.27495840 0.00012348 -0.00011819 -0.00000001 VJTIM 3 Mu3.0003 In4.002 In2.002 0.27734986 0.00005015 -0.00005093 0.00000000 VJTIM 3 Mu3.0001 In4.002 In2.003 -0.37428644 0.00076141 0.00082649 0.00000063 VJTIM 3 Mu3.0002 In4.002 In2.003 -0.35284226 0.00010143 0.00009382 0.00000001 VJTIM 3 Mu3.0003 In4.002 In2.003 -0.35045080 0.00018670 0.00021526 0.00000004 VJTIM 3 Mu3.0004 In4.002 In2.003 -0.32132666 0.00282485 0.00311539 0.00000880 VJTIM 3 Mu3.0005 In4.002 In2.003 -0.31594026 0.00264945 0.00278096 0.00000737 VJTIM 3 Mu3.0006 In4.002 In2.003 -0.29567454 -0.00024783 -0.00030327 0.00000008 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.29489997 0.00045324 0.00058387 0.00000026 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.29250851 -0.00159926 -0.00173158 0.00000277 VJTIM 3 Mu3.0009 In4.002 In2.003 -0.26298048 -0.00324655 -0.00318321 0.00001033 VJTIM 3 Mu3.0010 In4.002 In2.003 -0.23773225 -0.00162633 -0.00172055 0.00000280 VJTIM 3 Mu3.0001 In4.002 In2.004 -0.48658459 -0.00030913 -0.00050137 0.00000015 VJTIM 3 Mu3.0002 In4.002 In2.004 -0.46514041 -0.00015183 -0.00018294 0.00000003 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.46274895 -0.00003519 -0.00000815 0.00000000 VJTIM 3 Mu3.0004 In4.002 In2.004 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3 Mu3.0007 In4.002 In2.005 -0.45572005 0.00131216 0.00143515 0.00000188 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.45332859 0.00034006 0.00036438 0.00000012 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.42380057 0.00033406 0.00062082 0.00000021 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.39855234 0.00081507 0.00095162 0.00000078 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.56609819 0.00032814 0.00036254 0.00000012 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.54465401 -0.00044063 -0.00049469 0.00000022 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.54226255 -0.00003141 0.00000511 0.00000000 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.51313841 -0.00022313 -0.00019795 0.00000004 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.50775201 -0.00210101 -0.00218513 0.00000459 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.48748630 -0.00020789 -0.00019443 0.00000004 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.48671172 -0.00256365 -0.00282214 0.00000723 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.48432026 -0.00030743 -0.00034344 0.00000011 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.45479223 0.00046662 0.00047965 0.00000022 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.42954400 -0.00058191 -0.00064146 0.00000037 VJTIM 3 Mu3.0001 In4.003 In2.002 0.23966404 -0.00019102 0.00019292 -0.00000004 VJTIM 3 Mu3.0002 In4.003 In2.002 0.26110822 0.00000361 0.00000044 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.002 0.26349968 -0.00001851 0.00001260 0.00000000 VJTIM 3 Mu3.0004 In4.003 In2.002 0.29262382 -0.00058204 0.00060886 -0.00000035 VJTIM 3 Mu3.0005 In4.003 In2.002 0.29801022 -0.00009323 0.00002583 0.00000000 VJTIM 3 Mu3.0001 In4.003 In2.003 -0.38813662 0.00066147 0.00077299 0.00000051 VJTIM 3 Mu3.0002 In4.003 In2.003 -0.36669244 0.00006327 0.00006850 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.003 -0.36430098 0.00020975 0.00019650 0.00000004 VJTIM 3 Mu3.0004 In4.003 In2.003 -0.33517684 0.00262943 0.00280845 0.00000738 VJTIM 3 Mu3.0005 In4.003 In2.003 -0.32979044 0.00246509 0.00278663 0.00000687 VJTIM 3 Mu3.0006 In4.003 In2.003 -0.30952472 -0.00025786 -0.00026154 0.00000007 VJTIM 3 Mu3.0007 In4.003 In2.003 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0.00039218 0.00000019 VJTIM 4 Mu4.0003 In3.006 In2.006 -0.56425353 -0.00008334 -0.00006634 0.00000001 VJTIM 4 Mu4.0004 In3.006 In2.006 -0.51673579 -0.00014016 -0.00012687 0.00000002 VJTIM 4 Mu4.0005 In3.006 In2.006 -0.51175328 0.00048679 0.00051576 0.00000025 VJTIM 4 Mu4.0006 In3.006 In2.006 -0.50947727 0.00005937 0.00001960 0.00000000 VJTIM 4 Mu4.0007 In3.006 In2.006 -0.50829880 -0.00070217 -0.00072710 0.00000051 VJTIM 4 Mu4.0008 In3.006 In2.006 -0.50590735 0.00009346 0.00009778 0.00000001 VJTIM 4 Mu4.0009 In3.006 In2.006 -0.45879350 -0.00008878 -0.00010129 0.00000001 VJTIM 4 Mu4.0010 In3.006 In2.006 -0.45113109 -0.00019364 -0.00020773 0.00000004 VJTIM 4 Mu4.0001 In3.007 In2.002 0.22728305 0.00017421 -0.00017576 -0.00000003 VJTIM 4 Mu4.0002 In3.007 In2.002 0.23033363 0.00017751 -0.00015748 -0.00000003 VJTIM 4 Mu4.0003 In3.007 In2.002 0.23272509 -0.00010808 0.00021127 -0.00000002 VJTIM 4 Mu4.0004 In3.007 In2.002 0.28024282 0.00030281 -0.00030968 -0.00000009 VJTIM 4 Mu4.0005 In3.007 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Mu4.0005 In3.007 In2.006 -0.53438707 -0.00265995 -0.00280439 0.00000746 VJTIM 4 Mu4.0006 In3.007 In2.006 -0.53211106 0.00015999 0.00017681 0.00000003 VJTIM 4 Mu4.0007 In3.007 In2.006 -0.53093260 -0.00323964 -0.00345044 0.00001118 VJTIM 4 Mu4.0008 In3.007 In2.006 -0.52854114 0.00036747 0.00040099 0.00000015 VJTIM 4 Mu4.0009 In3.007 In2.006 -0.48142729 0.00057011 0.00061148 0.00000035 VJTIM 4 Mu4.0010 In3.007 In2.006 -0.47376488 -0.00069869 -0.00075755 0.00000053 VJTIM 4 Mu4.0001 In4.002 In1.004 0.28057329 -0.00019684 0.00019354 -0.00000004 VJTIM 4 Mu4.0002 In4.002 In1.004 0.28362387 -0.00018640 0.00017995 -0.00000003 VJTIM 4 Mu4.0003 In4.002 In1.004 0.28601533 0.00015822 -0.00010912 -0.00000002 VJTIM 4 Mu4.0001 In4.002 In1.005 0.26343669 0.00034462 -0.00037004 -0.00000013 VJTIM 4 Mu4.0002 In4.002 In1.005 0.26648727 0.00010588 -0.00007084 -0.00000001 VJTIM 4 Mu4.0003 In4.002 In1.005 0.26887873 -0.00008048 0.00006924 -0.00000001 VJTIM 4 Mu4.0001 In4.002 In1.006 -0.30300523 -0.00001520 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In1.007 -0.30914029 -0.00151381 -0.00182526 0.00000276 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.30415777 0.00258349 0.00283621 0.00000733 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.30188177 0.00157672 0.00167981 0.00000265 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.30070330 -0.00070180 -0.00079203 0.00000056 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.29831184 0.00168549 0.00179605 0.00000303 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.25119799 0.00203670 0.00237847 0.00000484 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.24353558 -0.00397486 -0.00426336 0.00001695 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.45055247 0.00014082 0.00012821 0.00000002 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.44750189 0.00009863 0.00009263 0.00000001 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.44511043 -0.00033001 -0.00026978 0.00000009 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.39759269 0.00020700 0.00025345 0.00000005 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.39261018 0.00012754 0.00008075 0.00000001 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.39033417 -0.00020271 -0.00027519 0.00000006 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.38915571 -0.00017322 -0.00013541 0.00000002 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.38676425 -0.00039881 -0.00044205 0.00000018 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.33965040 0.00072761 0.00089046 0.00000065 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.33198799 0.00079517 0.00094951 0.00000076 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.47516655 0.00199682 0.00213995 0.00000427 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.47211597 -0.00172684 -0.00184069 0.00000318 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.46972451 0.00023601 0.00022620 0.00000005 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.42220678 0.00173507 0.00215826 0.00000374 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.41722426 0.00286564 0.00334155 0.00000958 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.41494826 0.00072859 0.00092969 0.00000068 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.41376979 0.00425880 0.00508482 0.00002166 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.41137833 -0.00049892 -0.00059536 0.00000030 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.36426448 0.00196536 0.00245769 0.00000483 VJTIM 4 Mu4.0010 In4.002 In1.009 -0.35660207 -0.00123762 -0.00154856 0.00000192 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.52448874 0.00230947 0.00248299 0.00000573 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.52143815 -0.00149881 -0.00162192 0.00000243 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.51904669 0.00002915 0.00001487 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.47152896 0.00250504 0.00302357 0.00000757 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.46654644 0.00032346 0.00024350 0.00000008 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.46427044 -0.00056353 -0.00076058 0.00000043 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.46309197 0.00499437 0.00579165 0.00002893 VJTIM 4 Mu4.0008 In4.002 In1.010 -0.46070051 -0.00039956 -0.00048867 0.00000020 VJTIM 4 Mu4.0009 In4.002 In1.010 -0.41358666 -0.00176334 -0.00211619 0.00000373 VJTIM 4 Mu4.0010 In4.002 In1.010 -0.40592426 0.00226019 0.00270604 0.00000612 VJTIM 4 Mu4.0001 In4.003 In1.004 0.26672311 -0.00004297 0.00004515 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.004 0.26977369 -0.00003872 0.00003954 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.004 0.27216515 0.00001240 0.00000822 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.005 0.24958651 0.00015015 -0.00015329 -0.00000002 VJTIM 4 Mu4.0002 In4.003 In1.005 0.25263709 0.00007251 -0.00007368 -0.00000001 VJTIM 4 Mu4.0003 In4.003 In1.005 0.25502855 0.00000671 -0.00000116 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.31685541 -0.00003806 -0.00005432 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.31380482 -0.00004921 -0.00004517 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.31141336 -0.00012401 -0.00000454 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.26389563 -0.00045406 -0.00046577 0.00000021 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.25891311 0.00005887 0.00004530 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.25663711 0.00048027 0.00045856 0.00000022 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.25545864 0.00035445 0.00031099 0.00000011 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.25306718 0.00428607 0.00381333 0.00001634 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.20595333 -0.00066201 -0.00065039 0.00000043 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.19829093 -0.00057581 -0.00054961 0.00000032 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.37595024 -0.00088358 -0.00105065 0.00000093 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.37289966 0.00009674 0.00011553 0.00000001 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.37050820 -0.00019370 -0.00015506 0.00000003 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.32299046 -0.00258901 -0.00299080 0.00000774 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.31800795 0.00237106 0.00274952 0.00000652 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.31573194 0.00032422 0.00031931 0.00000010 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.31455348 -0.00063899 -0.00074579 0.00000048 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.31216202 0.00063458 0.00066127 0.00000042 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.26504817 0.00667423 0.00742820 0.00004958 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.25738576 -0.00769447 -0.00816157 0.00006280 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.46440265 0.00007417 0.00005177 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.46135207 0.00008293 0.00005418 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.45896061 0.00009710 0.00007786 0.00000001 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.41144287 0.00019444 0.00021511 0.00000004 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.40646036 0.00005201 0.00005360 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.008 -0.40418435 -0.00019447 -0.00018571 0.00000004 VJTIM 4 Mu4.0007 In4.003 In1.008 -0.40300588 -0.00010678 -0.00008959 0.00000001 VJTIM 4 Mu4.0008 In4.003 In1.008 -0.40061443 -0.00072951 -0.00068313 0.00000050 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.35350058 0.00018304 0.00022101 0.00000004 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.34583817 0.00018504 0.00021527 0.00000004 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.48901673 0.00141166 0.00163359 0.00000231 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.48596615 -0.00063023 -0.00065721 0.00000041 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.48357469 -0.00000130 -0.00003157 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.009 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0.00000000 ATVX 3 Mu3.0001 Se3.042 -1.37910674 0.00000000 0.00000000 0.00000000 ATVX 3 Mu3.0001 Se3.043 -0.96477198 0.00000000 0.00000000 0.00000000 ATVX 3 Mu3.0001 Se3.044 -0.88405239 0.00000000 0.00000000 0.00000000 ATVX 4 Mu4.0001 Se4.006 0.27939999 -0.00011716 0.00010906 -0.00000001 ATVX 4 Mu4.0016 Se4.015 1.71330126 -0.08157681 0.04470050 -0.00364652 ATVX 4 Mu4.0007 Se4.016 1.89912977 -0.08464118 0.04238636 -0.00358763 AIVX 1 Mu1.0001 In1.010 Se1.014 0.26014485 0.00052434 -0.00060842 -0.00000032 AIVX 1 Mu1.0002 In1.010 Se1.014 0.26014492 -0.00024399 0.00036680 -0.00000009 AIVX 1 Mu1.0001 In1.010 Se1.015 0.29203422 -0.00000914 0.00000778 0.00000000 AIVX 1 Mu1.0002 In1.010 Se1.015 0.29203429 0.00008247 -0.00011131 -0.00000001 AIVX 1 Mu1.0001 In2.005 Se2.009 0.29061253 -0.00001016 0.00000814 0.00000000 AIVX 1 Mu1.0002 In2.005 Se2.009 0.29061260 0.00008580 -0.00011602 -0.00000001 AIVX 1 Mu1.0001 In2.006 Se2.009 0.25962087 -0.00000882 0.00000526 0.00000000 AIVX 1 Mu1.0002 In2.006 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In2.005 Se1.015 0.28141642 0.00000564 -0.00000222 0.00000000 AIVX 2 Mu2.0002 In2.005 Se1.015 0.28141649 -0.00007739 0.00010312 -0.00000001 AIVX 2 Mu2.0001 In2.006 Se1.015 0.25042476 0.00000305 -0.00001078 0.00000000 AIVX 2 Mu2.0002 In2.006 Se1.015 0.25042483 0.00015721 -0.00024284 -0.00000004 AIVX 2 Mu2.0001 In2.005 Se1.016 0.29446866 0.00024083 -0.00035992 -0.00000009 AIVX 2 Mu2.0002 In2.005 Se1.016 0.29446873 -0.00021762 0.00039702 -0.00000009 AIVX 2 Mu2.0001 In2.006 Se1.016 0.26347699 -0.00000609 0.00000857 0.00000000 AIVX 2 Mu2.0002 In2.006 Se1.016 0.26347706 0.00000651 -0.00001067 0.00000000 AIVX 2 Mu2.0001 In1.010 Se2.009 0.28283672 -0.00000358 -0.00000028 0.00000000 AIVX 2 Mu2.0002 In1.010 Se2.009 0.28283679 0.00007931 -0.00010699 -0.00000001 AIVX 2 Mu2.0001 In4.002 Se3.011 0.29712226 -0.00002786 -0.00002185 0.00000000 AIVX 2 Mu2.0002 In4.002 Se3.011 0.29712233 0.00025581 -0.00045514 -0.00000012 AIVX 2 Mu2.0001 In4.003 Se3.011 0.28327208 -0.00011571 0.00013036 -0.00000002 AIVX 2 Mu2.0002 In4.003 Se3.011 0.28327215 0.00005813 -0.00014750 -0.00000001 AIVX 3 Mu3.0001 In3.006 Se1.014 0.29634534 0.00032218 -0.00040716 -0.00000013 AIVX 3 Mu3.0002 In3.006 Se1.014 0.29634541 -0.00002994 0.00007297 0.00000000 AIVX 3 Mu3.0003 In3.006 Se1.014 0.29873680 -0.00004245 0.00005372 0.00000000 AIVX 3 Mu3.0004 In3.006 Se1.014 0.29873687 -0.00002100 0.00002336 0.00000000 AIVX 3 Mu3.0001 In3.007 Se1.014 0.27371155 -0.00007082 0.00005529 0.00000000 AIVX 3 Mu3.0002 In3.007 Se1.014 0.27371162 -0.00027109 0.00030241 -0.00000008 AIVX 3 Mu3.0003 In3.007 Se1.014 0.27610301 -0.00075003 0.00060708 -0.00000046 AIVX 3 Mu3.0004 In3.007 Se1.014 0.27610308 -0.00263562 0.00293882 -0.00000775 AIVX 3 Mu3.0004 In3.004 Se1.024 0.64623676 0.04933731 -0.05461777 -0.00269469 AIVX 3 Mu3.0004 In3.005 Se1.025 0.62566957 -0.03066415 0.03477063 -0.00106621 AIVX 3 Mu3.0004 In4.002 Se2.016 0.62490721 -0.03134846 0.03552884 -0.00111377 AIVX 3 Mu3.0001 In1.010 Se3.011 0.27942345 0.00036208 -0.00040583 -0.00000015 AIVX 3 Mu3.0002 In1.010 Se3.011 0.27942352 -0.00025943 0.00049949 -0.00000013 AIVX 3 Mu3.0003 In1.010 Se3.011 0.28181491 -0.00004386 0.00004810 0.00000000 AIVX 3 Mu3.0004 In1.010 Se3.011 0.28181498 0.00003623 -0.00006685 0.00000000 AIVX 3 Mu3.0004 In1.006 Se3.018 0.75330570 0.03594585 -0.03663179 -0.00131676 AIVX 3 Mu3.0004 In1.008 Se3.018 0.60575845 0.03745364 -0.04270920 -0.00159962 AIVX 3 Mu3.0004 In1.009 Se3.020 0.64623568 -0.02296321 0.02540108 -0.00058329 AIVX 3 Mu3.0004 In1.006 Se3.024 1.01961826 0.04023930 -0.03274216 -0.00131752 AIVX 3 Mu3.0001 In2.006 Se4.006 0.28818622 -0.00032060 0.00052904 -0.00000017 AIVX 3 Mu3.0002 In2.006 Se4.006 0.28818628 0.00023613 -0.00037589 -0.00000009 AIVX 3 Mu3.0003 In2.006 Se4.006 0.29057767 0.00003928 -0.00006982 0.00000000 AIVX 3 Mu3.0004 In2.006 Se4.006 0.29057774 -0.00000787 0.00002091 0.00000000 AIVX 3 Mu3.0004 In2.004 Se4.011 0.64346266 0.02387845 -0.02640324 -0.00063047 AIVX 4 Mu4.0001 In4.002 Se1.014 0.29689214 -0.00029498 0.00035720 -0.00000011 AIVX 4 Mu4.0002 In4.002 Se1.014 0.29689221 0.00010755 -0.00018014 -0.00000002 AIVX 4 Mu4.0001 In4.003 Se1.014 0.28304196 -0.00033043 0.00041417 -0.00000014 AIVX 4 Mu4.0002 In4.003 Se1.014 0.28304204 0.00001034 -0.00004713 0.00000000 AIVX 4 Mu4.0001 In3.007 Se2.009 0.29335284 -0.00000037 0.00002526 0.00000000 AIVX 4 Mu4.0002 In3.007 Se2.009 0.29335292 -0.00008681 0.00011652 -0.00000001 AIVX 4 Mu4.0001 In2.005 Se3.011 0.26575507 0.00026321 -0.00026399 -0.00000007 AIVX 4 Mu4.0002 In2.005 Se3.011 0.26575515 -0.00017941 0.00039602 -0.00000007 AIVX 4 Mu4.0001 In2.006 Se3.011 0.23476341 -0.00000738 0.00000782 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.011 0.23476348 0.00000437 -0.00001069 0.00000000 AIVX 4 Mu4.0003 In2.006 Se3.011 0.28772319 0.00001068 -0.00001377 0.00000000 AIVX 4 Mu4.0004 In2.006 Se3.011 0.28772326 -0.00000808 0.00001385 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.012 0.27621417 -0.00026796 0.00044562 -0.00000012 AIVX 4 Mu4.0002 In2.006 Se3.012 0.27621424 0.00018461 -0.00029239 -0.00000005 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.29214695 0.00013725 -0.00017589 -0.00000002 VJAIP 1 Mu1.0002 Se1.014 In1.010 In1.010 0.29453841 0.00010831 -0.00014397 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.28930497 -0.00010358 0.00012724 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.005 In2.005 0.29169643 0.00013362 -0.00017491 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.25831330 0.00009333 -0.00009351 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.26070476 -0.00001257 0.00001295 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.29020267 0.00126388 -0.00161460 -0.00000204 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.005 0.29259413 -0.00030887 0.00039522 -0.00000012 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.22732164 0.00001047 -0.00001284 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.22971310 0.00009970 -0.00011855 -0.00000001 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.28448935 -0.00001827 0.00002432 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.25921101 -0.00220193 0.00265138 -0.00000584 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.26160247 0.00025633 -0.00030915 -0.00000008 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.27226324 -0.00000375 0.00000524 0.00000000 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.006 0.27465470 -0.00004662 0.00005914 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.29718130 -0.00000424 -0.00000735 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In3.007 In3.007 0.29957276 -0.00009927 -0.00000282 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.29162297 -0.00135806 0.00173645 -0.00000236 VJAIP 1 Mu1.0002 Se2.009 In2.006 In1.010 0.29401443 -0.00001873 0.00002401 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.29205833 -0.00039198 0.00051762 -0.00000020 VJAIP 1 Mu1.0002 Se3.011 In4.003 In2.006 0.29444979 0.00004446 -0.00005865 0.00000000 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27847858 -0.00013358 0.00016431 -0.00000002 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29680910 -0.00006765 0.00009353 -0.00000001 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24748691 -0.00006553 0.00006375 0.00000000 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27937628 0.00112160 -0.00143500 -0.00000161 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29242851 0.00011324 -0.00013137 -0.00000001 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27795459 0.00113950 -0.00145428 -0.00000166 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.24696293 0.00175351 -0.00209447 -0.00000367 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29992271 -0.00056126 0.00075823 -0.00000043 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29436222 0.00084709 -0.00109299 -0.00000093 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28086694 -0.00027539 0.00036579 -0.00000010 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28922482 0.00029337 -0.00035046 -0.00000010 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25823315 -0.00001293 0.00001515 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29968391 0.00104446 -0.00134885 -0.00000141 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28361459 0.00026476 -0.00030057 -0.00000008 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28662990 -0.00002750 0.00003486 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.27277973 0.00002098 -0.00002967 0.00000000 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28309061 -0.00051190 0.00065656 -0.00000034 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28932649 -0.00001753 0.00001977 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.28648450 0.00001281 -0.00001341 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25549284 -0.00004904 0.00006037 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29694359 -0.00005358 0.00006929 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.22450117 0.00000202 -0.00000234 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.28244348 0.00000585 -0.00000704 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.26595193 -0.00005033 0.00006123 0.00000000 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.29921871 0.00000036 -0.00000048 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.29436083 0.00000678 -0.00000824 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29808925 0.00005434 -0.00007004 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27813420 0.00002278 -0.00002901 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29563059 0.00001570 -0.00002472 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26463893 0.00001833 -0.00002762 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29652830 -0.00015849 0.00021664 -0.00000003 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27299680 0.00021864 -0.00025092 -0.00000005 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24200514 -0.00000565 0.00000633 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27389451 -0.00047765 0.00062648 -0.00000030 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28694674 0.00001150 -0.00001491 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29599558 -0.00001386 0.00002230 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29547160 0.00017239 -0.00023221 -0.00000004 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27870869 0.00002172 -0.00002588 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29703921 0.00004852 -0.00006568 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24771703 0.00004561 -0.00005741 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28916779 -0.00004905 0.00006456 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28747146 -0.00005492 0.00007372 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25647980 0.00005083 -0.00006248 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.25831330 -0.00030455 0.00035743 -0.00000011 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.26070476 0.00003459 -0.00004057 0.00000000 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.29020267 0.00053252 -0.00067165 -0.00000036 VJAIM 1 Mu1.0002 Se1.015 In2.006 In2.005 0.29259413 -0.00034164 0.00042731 -0.00000015 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.29162297 -0.00060050 0.00075424 -0.00000045 VJAIM 1 Mu1.0002 Se2.009 In2.006 In1.010 0.29401443 -0.00023130 0.00028884 -0.00000007 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.29205833 -0.00056779 0.00072944 -0.00000041 VJAIM 1 Mu1.0002 Se3.011 In4.003 In2.006 0.29444979 0.00006672 -0.00008572 -0.00000001 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27847858 0.00001127 -0.00001248 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29680910 0.00028269 -0.00036884 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24748691 0.00025659 -0.00030006 -0.00000008 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27937628 0.00046763 -0.00059201 -0.00000028 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29242851 -0.00028450 0.00034899 -0.00000010 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27795459 0.00046040 -0.00058353 -0.00000027 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29436222 0.00124736 -0.00160174 -0.00000200 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28086694 -0.00040284 0.00051922 -0.00000021 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28922482 0.00034607 -0.00039747 -0.00000014 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25823315 -0.00001688 0.00001903 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29968391 0.00154477 -0.00197208 -0.00000305 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.28361459 0.00018014 -0.00017952 -0.00000003 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.28662990 -0.00004929 0.00006488 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.27277973 -0.00001585 0.00002108 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.28309061 0.00075605 -0.00096564 -0.00000073 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.25549284 -0.00000290 0.00000263 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.29694359 0.00000853 -0.00001243 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.29808925 -0.00001044 0.00001570 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27813420 0.00004783 -0.00006673 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29563059 -0.00002991 0.00004465 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26463893 -0.00001055 0.00001498 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29652830 0.00026589 -0.00035948 -0.00000010 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27299680 0.00012834 -0.00012425 -0.00000002 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24200514 -0.00000420 0.00000425 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27389451 0.00070942 -0.00092582 -0.00000066 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28694674 0.00000916 -0.00001168 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.29599558 0.00003023 -0.00004457 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29547160 -0.00026438 0.00035763 -0.00000009 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.27870869 0.00000224 -0.00000255 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29703921 -0.00001296 0.00001822 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24771703 0.00000347 -0.00000331 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.28916779 0.00000178 -0.00000334 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28747146 0.00001191 -0.00001761 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9920 1.9914 1.9899 1.9891 1.9843 1.9841 1.9772 1.9760 1.9715 1 FE 1s 0.5832 -0.0989 -0.0020 0.0978 -0.0009 -0.0199 -0.1184 -0.0036 -0.1137 0.0031 2 FE 1s 1.0294 -0.1882 -0.0039 0.1782 -0.0017 -0.0363 -0.2155 -0.0073 -0.2310 0.0064 3 FE 1s 0.6685 -0.1221 -0.0024 0.1621 -0.0014 -0.0397 -0.2351 -0.0053 -0.1647 0.0046 4 FE 1s 0.0705 0.1548 0.0037 -0.0871 0.0010 0.0089 0.0493 0.0062 0.2212 -0.0072 5 FE 1s -0.0116 -0.0191 -0.0003 -0.0082 -0.0002 0.0028 0.0175 -0.0013 -0.0571 0.0016 6 FE 1s 0.0063 -0.0084 -0.0003 -0.0142 0.0002 0.0074 0.0440 0.0003 0.0056 -0.0001 7 FE 2px 0.0000 -0.0014 0.0568 0.0002 0.1204 -0.0843 0.0138 -0.0095 0.0007 0.0173 8 FE 2px 0.0000 -0.0094 0.3721 0.0010 0.7961 -0.5656 0.0924 -0.0649 0.0046 0.1194 9 FE 2px 0.0000 -0.0053 0.2065 0.0005 0.3981 -0.3238 0.0531 -0.0173 0.0014 0.0424 10 FE 2px 0.0000 -0.0022 0.0641 -0.0003 0.0451 0.1193 -0.0204 0.0154 -0.0009 -0.0433 11 FE 2px 0.0001 -0.0011 0.0264 -0.0001 0.1347 0.2605 -0.0441 -0.0564 0.0034 0.0419 12 FE 2pz 0.0002 -0.0688 -0.0027 -0.1196 0.0002 -0.0119 -0.0688 0.0010 0.0373 -0.0011 13 FE 2pz 0.0017 -0.4518 -0.0178 -0.7915 0.0012 -0.0800 -0.4635 0.0068 0.2558 -0.0076 14 FE 2pz -0.0064 -0.2447 -0.0095 -0.4019 0.0004 -0.0492 -0.2865 0.0031 0.1157 -0.0035 15 FE 2pz 0.0186 -0.0952 -0.0027 -0.0763 0.0010 0.0429 0.2573 -0.0019 -0.0756 0.0035 16 FE 2pz 0.0261 -0.0099 -0.0004 -0.0674 0.0007 0.0285 0.1700 0.0004 0.0170 -0.0002 17 FE 3d0 0.0058 0.0133 0.0002 -0.0009 -0.0005 -0.0009 0.0011 0.0000 0.0601 -0.0038 18 FE 3d0 0.0077 0.0086 0.0002 -0.0038 -0.0002 0.0022 0.0159 0.0003 0.0336 -0.0019 19 FE 3d0 0.0043 0.0024 0.0000 -0.0213 0.0000 0.0033 0.0190 -0.0002 -0.0010 -0.0004 20 FE 3d1+ 0.0001 0.0013 -0.0384 0.0000 0.0497 0.0694 -0.0119 -0.0765 0.0061 0.1637 21 FE 3d1+ 0.0000 0.0008 -0.0266 0.0001 0.0563 0.0834 -0.0141 -0.0551 0.0036 0.0876 22 FE 3d1+ 0.0000 -0.0007 0.0171 0.0001 0.0853 0.1659 -0.0283 -0.0459 0.0030 0.0564 23 FE 3d2+ 0.0000 -0.0004 0.0151 0.0001 -0.0376 -0.0491 0.0082 -0.1087 0.0020 -0.0813 24 FE 3d2+ 0.0001 -0.0004 0.0092 0.0002 -0.0374 -0.0536 0.0087 -0.0663 0.0008 -0.0432 25 FE 3d2+ -0.0002 0.0005 -0.0095 0.0001 -0.0962 -0.1850 0.0311 0.0330 -0.0036 -0.0785 26 FE 4f0 -0.0002 0.0003 0.0001 -0.0015 0.0006 0.0008 -0.0016 -0.0001 0.0005 0.0003 27 FE 4f1+ -0.0001 0.0000 0.0008 0.0002 -0.0015 0.0016 -0.0009 0.0006 -0.0001 -0.0035 28 FE 4f2+ 0.0001 -0.0001 -0.0020 -0.0004 -0.0003 -0.0013 0.0010 0.0037 0.0000 0.0024 29 FE 4f3+ 0.0001 0.0014 0.0001 0.0000 0.0001 -0.0002 -0.0008 0.0001 0.0008 0.0000 30 H1 1s 0.0004 0.0422 0.0696 -0.0489 -0.0686 -0.0327 0.0006 0.0087 -0.1245 0.1959 31 H1 1s 0.0007 -0.0090 0.0126 -0.0192 0.0325 0.0850 0.0228 -0.0054 -0.0504 0.0983 32 H2 1s 0.0008 0.0890 -0.0651 -0.0963 0.0684 0.0310 -0.0143 -0.0206 -0.2649 -0.1856 33 H2 1s 0.0011 -0.0172 -0.0129 -0.0381 -0.0323 -0.0667 0.0860 0.0009 -0.1096 -0.0933 34 O1 1s -0.0312 -0.2060 -0.3322 0.1181 0.1556 -0.0220 0.0533 0.0292 -0.0025 0.0340 35 O1 1s 0.0362 0.2379 0.4020 -0.1348 -0.1407 0.1063 -0.0735 -0.0805 0.0151 -0.0620 36 O1 2px -0.0154 -0.0151 -0.0144 -0.0439 -0.0623 -0.0672 0.0217 0.0200 -0.2568 0.3991 37 O1 2px -0.0156 -0.0141 -0.0350 -0.0253 -0.0607 -0.0996 0.0038 0.0227 -0.2045 0.3235 38 O1 2px 0.0003 0.0214 -0.0080 -0.0032 -0.0760 -0.1385 -0.0062 0.0190 -0.0122 0.0371 39 O23 1s -0.0633 -0.4420 0.3146 0.2312 -0.1558 0.0456 0.0920 -0.0288 -0.0019 -0.0322 40 O23 1s 0.0735 0.5124 -0.3818 -0.2637 0.1411 -0.1333 -0.0897 0.0812 0.0243 0.0596 41 O23 2px 0.0158 0.0159 0.0365 0.0433 -0.0008 -0.0028 -0.0118 0.7212 0.2515 0.1889 42 O23 2px 0.0159 0.0160 0.0140 0.0249 -0.0144 -0.0432 0.0186 0.6062 0.1990 0.1554 43 O23 2px -0.0005 -0.0198 -0.0241 0.0033 -0.1565 -0.2979 0.0797 0.1634 0.0057 -0.0272 44 O23 2py 0.0272 0.0306 -0.0383 0.0757 -0.0711 -0.0833 -0.0047 -0.3654 0.4839 0.3265 45 O23 2py 0.0273 0.0299 -0.0486 0.0436 -0.0610 -0.0841 0.0361 -0.3013 0.3849 0.2638 46 O23 2py -0.0005 -0.0362 0.0027 0.0054 0.0028 0.0287 0.0466 -0.0704 0.0250 0.0578 47 N1 1s 0.0215 -0.0156 0.0093 -0.0574 0.0507 0.1175 0.1232 -0.0142 0.0064 0.0251 48 N1 2px -0.0458 0.0379 -0.0223 0.1333 -0.1209 -0.2868 -0.2953 0.0296 -0.0120 -0.0613 49 N1 2px -0.0381 0.0341 -0.0551 0.1093 -0.1934 -0.4291 -0.2104 0.0596 -0.0060 -0.0766 50 N1 2py -0.0792 0.0658 -0.0423 0.2307 -0.2176 -0.5145 -0.5080 0.0627 -0.0212 -0.1080 51 N1 2py -0.0659 0.0569 -0.0405 0.1890 -0.2246 -0.5093 -0.4037 0.0540 -0.0082 -0.1171 52 N1 2pz -0.0636 0.0517 -0.0352 0.1848 -0.1791 -0.4210 -0.4051 0.0427 -0.0187 -0.0884 53 N1 2pz -0.0784 0.0724 -0.0382 0.2302 -0.1950 -0.4705 -0.5075 0.0673 -0.0027 -0.0951 54 N2 1s 0.0107 -0.0072 -0.0101 -0.0287 -0.0499 -0.0825 0.0856 0.0146 0.0013 -0.0250 55 N2 2px 0.0455 -0.0350 -0.0513 -0.1331 -0.2452 -0.4211 0.4155 0.0710 0.0028 -0.1233 56 N2 2px 0.0377 -0.0294 -0.0656 -0.1091 -0.2884 -0.5176 0.3713 0.0778 -0.0056 -0.1384 57 N2 2pz -0.0316 0.0236 0.0377 0.0922 0.1764 0.3044 -0.2900 -0.0441 -0.0030 0.0878 58 N2 2pz -0.0390 0.0337 0.0416 0.1150 0.1918 0.3268 -0.3492 -0.0679 0.0064 0.0936 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0013 1.0013 1.0013 0.0223 0.0198 0.0175 0.0173 0.0135 0.0100 0.0100 1 FE 1s 0.0006 0.0001 0.0001 0.1994 0.0004 0.0102 0.0534 0.1773 0.0030 0.1209 2 FE 1s 0.0014 0.0004 0.0002 0.5443 0.0009 0.0335 0.1718 0.5390 0.0099 0.4019 3 FE 1s 0.0009 -0.0001 0.0002 0.1372 0.0006 -0.0097 -0.0405 -0.0123 -0.0022 -0.0952 4 FE 1s 0.0371 -0.0058 0.0019 -1.5605 -0.0013 -0.0906 -0.4622 -1.7955 -0.0477 -1.7107 5 FE 1s -0.0075 0.0015 -0.0005 0.3601 -0.0007 0.0384 0.1867 0.5874 0.0244 0.8485 6 FE 1s -0.0024 0.0002 -0.0001 -0.0004 -0.0001 -0.0050 -0.0227 -0.0403 -0.0032 -0.1026 7 FE 2px -0.0002 -0.0009 0.0026 -0.0003 0.0274 -0.0053 0.0012 -0.0002 -0.0729 0.0024 8 FE 2px -0.0015 -0.0067 0.0185 -0.0025 0.2231 -0.0453 0.0101 -0.0019 -0.6380 0.0212 9 FE 2px 0.0015 0.0118 -0.0062 0.0011 -0.0817 -0.0005 0.0003 0.0011 0.4012 -0.0135 10 FE 2px -0.0015 -0.0174 -0.0090 0.0038 -0.3309 0.1408 -0.0316 0.0034 0.8936 -0.0299 11 FE 2px -0.0088 -0.0617 0.0496 -0.0001 0.0796 -0.0146 0.0033 -0.0005 0.0949 -0.0033 12 FE 2pz 0.0004 0.0000 0.0000 -0.0295 -0.0001 0.0039 0.0171 0.0194 0.0028 0.0842 13 FE 2pz 0.0033 0.0000 0.0002 -0.2419 -0.0008 0.0321 0.1393 0.1601 0.0243 0.7325 14 FE 2pz 0.0024 -0.0002 0.0000 0.0297 -0.0001 -0.0180 -0.0819 -0.1131 -0.0155 -0.4757 15 FE 2pz -0.0162 0.0016 -0.0007 0.4521 0.0018 -0.0431 -0.1831 -0.1024 -0.0320 -0.9681 16 FE 2pz 0.0113 -0.0014 0.0005 -0.0059 0.0009 0.0148 0.0675 0.0863 0.0086 0.2500 17 FE 3d0 1.2204 -0.1387 0.0527 0.3547 0.0025 -0.1436 -0.6329 -0.3116 0.0082 0.2734 18 FE 3d0 0.3517 -0.0395 0.0154 -0.4223 -0.0033 0.2103 0.9300 0.4940 -0.0151 -0.4953 19 FE 3d0 0.0182 -0.0018 0.0010 -0.1436 -0.0010 0.0624 0.2766 0.1350 0.0008 0.0699 20 FE 3d1+ 0.1041 0.4702 -1.1636 0.0000 -0.1686 -0.0932 0.0191 -0.0025 0.0776 -0.0040 21 FE 3d1+ 0.0270 0.1173 -0.3152 -0.0002 0.1332 0.1735 -0.0349 0.0052 -0.1411 0.0071 22 FE 3d1+ -0.0107 -0.0693 0.0689 -0.0001 0.1546 -0.0576 0.0122 -0.0009 -0.0338 0.0022 23 FE 3d2+ -0.1131 -1.1696 -0.4577 -0.0008 -0.1941 -0.0103 0.0034 0.0011 -0.4042 0.0134 24 FE 3d2+ -0.0301 -0.3111 -0.1314 0.0015 0.1975 -0.0250 0.0034 -0.0019 0.6217 -0.0207 25 FE 3d2+ 0.0142 0.1022 -0.0708 0.0021 -0.0365 0.0788 -0.0175 0.0016 0.2828 -0.0096 26 FE 4f0 -0.0013 0.0000 0.0001 0.0165 0.0001 -0.0055 -0.0240 -0.0155 -0.0004 -0.0017 27 FE 4f1+ 0.0000 0.0005 0.0001 -0.0002 -0.0037 -0.0016 0.0002 -0.0003 0.0001 -0.0001 28 FE 4f2+ -0.0002 -0.0011 0.0001 0.0003 -0.0105 -0.0011 -0.0003 -0.0005 -0.0132 -0.0020 29 FE 4f3+ -0.0001 0.0000 0.0000 0.0023 -0.0005 -0.0004 -0.0019 -0.0057 0.0017 -0.0008 30 H1 1s 0.0150 -0.0284 0.0298 -0.0025 0.0012 -0.2873 0.2723 -0.1618 0.0693 0.0849 31 H1 1s -0.0009 -0.0478 0.0404 0.1292 0.0332 -0.3599 0.2565 -0.0934 0.0646 0.0663 32 H2 1s 0.0417 0.0216 -0.0272 0.0025 -0.0031 0.4193 0.3232 -0.3246 -0.0597 0.1773 33 H2 1s 0.0187 0.0458 -0.0396 0.2679 -0.0342 0.4689 0.2483 -0.1864 -0.0587 0.1384 34 O1 1s 0.0006 -0.0527 0.0380 -0.2029 -0.1276 -0.2018 0.1126 -0.3311 0.5726 0.2644 35 O1 1s -0.0130 0.0827 -0.0499 0.0674 0.0761 0.1131 -0.1569 -0.0354 0.0427 0.0819 36 O1 2px 0.0210 -0.0698 0.0629 -0.3776 -0.1802 0.5859 -0.3986 0.2517 0.1854 0.0282 37 O1 2px 0.0258 -0.0728 0.0644 -0.0191 0.0506 -0.1288 0.1191 -0.1152 -0.1018 -0.0826 38 O1 2px 0.0126 0.0036 -0.0017 -0.1083 0.0211 -0.0157 0.0249 -0.0966 -0.1883 -0.0652 39 O23 1s 0.0232 0.0499 -0.0370 -0.4053 0.1251 0.2486 0.0799 -0.6628 -0.5412 0.5858 40 O23 1s -0.0588 -0.0743 0.0467 0.1319 -0.0731 -0.1989 -0.2230 -0.0707 -0.0332 0.1659 41 O23 2px -0.0381 -0.1108 -0.0917 0.3852 0.9065 0.5274 0.1537 -0.2527 0.3555 -0.0454 42 O23 2px -0.0425 -0.0974 -0.0850 0.0170 -0.5679 -0.2107 -0.0470 0.1149 -0.3258 0.0958 43 O23 2px -0.0013 0.0700 -0.0747 0.1079 -0.2672 -0.0542 -0.0108 0.0960 -0.2808 0.0815 44 O23 2py -0.0594 -0.0038 0.1207 0.6697 -0.7303 0.5583 0.3379 -0.4373 0.0024 -0.0585 45 O23 2py -0.0694 -0.0129 0.1176 0.0283 0.3876 -0.0947 -0.1365 0.1985 0.0806 0.1442 46 O23 2py -0.0262 -0.0312 0.0390 0.1853 0.1781 -0.0046 -0.0361 0.1654 -0.0490 0.1257 47 N1 1s -0.0033 -0.0157 0.0149 0.0481 0.0268 0.0102 0.0396 0.1166 -0.0395 0.1594 48 N1 2px 0.0057 0.0419 -0.0490 -0.1044 -0.0451 -0.0092 -0.0850 -0.2277 0.1136 -0.2596 49 N1 2px 0.0213 0.0936 -0.0736 -0.1122 -0.0514 0.0067 -0.0120 -0.1091 -0.2708 -0.1912 50 N1 2py 0.0109 0.0875 -0.0668 -0.1810 -0.1051 -0.0312 -0.1435 -0.3943 0.0824 -0.4457 51 N1 2py 0.0316 0.1217 -0.1053 -0.1915 -0.0627 0.0708 -0.0339 -0.1875 0.1121 -0.3505 52 N1 2pz 0.0235 0.0658 -0.0610 -0.1667 -0.0591 -0.0041 -0.0525 -0.2915 0.0971 -0.4319 53 N1 2pz 0.0038 0.1052 -0.0868 -0.1616 -0.1130 0.0039 -0.2027 -0.2973 -0.0299 -0.2808 54 N2 1s 0.0018 0.0158 -0.0150 0.0243 -0.0266 0.0022 0.0202 0.0586 0.0474 0.0779 55 N2 2px 0.0145 0.0962 -0.0824 0.1056 -0.1129 0.0204 0.0820 0.2293 0.1536 0.2526 56 N2 2px 0.0144 0.1549 -0.1293 0.1113 -0.0791 0.0692 -0.0032 0.1108 -0.0209 0.1998 57 N2 2pz -0.0029 -0.0679 0.0620 -0.0841 0.0584 -0.0103 -0.0242 -0.1468 -0.1184 -0.2117 58 N2 2pz -0.0206 -0.1032 0.0861 -0.0810 0.1124 -0.0661 -0.0871 -0.1503 0.0186 -0.1406 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0082 0.0058 0.0036 0.0035 0.0027 0.0026 0.0022 0.0022 0.0020 0.0019 1 FE 1s -0.0013 -0.0003 0.0113 -0.2216 -0.3208 -0.0132 -0.0687 -0.0109 0.5909 0.0099 2 FE 1s -0.0047 -0.0011 0.0428 -0.8419 -1.3197 -0.0541 -0.3164 -0.0490 2.5712 0.0445 3 FE 1s 0.0025 0.0004 -0.0214 0.4270 1.0089 0.0403 0.3671 0.0530 -2.4076 -0.0462 4 FE 1s 0.0100 0.0024 -0.1637 3.1676 1.4810 0.0562 -0.2435 -0.0269 1.5829 0.0392 5 FE 1s -0.0049 -0.0001 0.0746 -1.4215 -0.6371 -0.0222 -0.1240 -0.0116 -0.5731 -0.0091 6 FE 1s 0.0005 0.0000 -0.0048 0.0873 0.0033 0.0002 0.0351 0.0025 0.0958 0.0012 7 FE 2px -0.0307 0.0564 0.0245 0.0013 -0.0052 0.1274 0.0014 -0.0082 -0.0001 0.0032 8 FE 2px -0.2734 0.5331 0.2475 0.0134 -0.0573 1.3999 0.0155 -0.0800 -0.0005 0.0311 9 FE 2px 0.2221 -0.4658 -0.2532 -0.0138 0.0708 -1.7299 -0.0184 0.0952 0.0014 -0.0595 10 FE 2px 0.4098 -0.5680 0.5320 0.0288 -0.0294 0.5837 -0.0525 0.4949 -0.0039 0.4435 11 FE 2px -0.2368 0.0248 -0.3624 -0.0196 -0.0032 0.0722 0.0070 -0.0619 -0.0010 0.0226 12 FE 2pz -0.0003 0.0000 0.0010 -0.0140 0.1290 0.0049 0.0286 0.0029 0.0645 0.0019 13 FE 2pz -0.0028 0.0002 0.0101 -0.1463 1.4042 0.0538 0.3496 0.0352 0.7750 0.0242 14 FE 2pz 0.0021 0.0001 -0.0118 0.1779 -1.7542 -0.0670 -0.4734 -0.0469 -1.0628 -0.0299 15 FE 2pz 0.0030 -0.0014 -0.0315 0.5967 0.1903 0.0026 0.5380 0.0479 1.3659 0.0115 16 FE 2pz -0.0006 0.0001 0.0162 -0.3310 0.2918 0.0105 -0.1082 -0.0057 -0.4376 -0.0032 17 FE 3d0 0.0016 -0.0014 -0.0015 0.0395 0.0976 0.0042 0.0019 0.0008 -0.0448 0.0001 18 FE 3d0 -0.0019 0.0028 0.0022 -0.0644 -0.1706 -0.0075 -0.0109 -0.0028 0.1609 0.0008 19 FE 3d0 -0.0024 -0.0004 0.0100 -0.1752 0.0827 0.0081 -0.0547 -0.0023 -0.4510 0.0018 20 FE 3d1+ -0.7544 -0.0583 0.0101 0.0014 0.0034 -0.1006 -0.0071 0.0698 -0.0010 0.0329 21 FE 3d1+ 1.5154 -0.0696 0.2664 0.0115 -0.0138 0.4103 0.0358 -0.3346 0.0026 -0.1803 22 FE 3d1+ -0.0255 0.1242 -0.0771 -0.0025 0.0167 -0.3415 0.0255 -0.2134 -0.0052 -0.1539 23 FE 3d2+ 0.0128 -0.6592 -0.1054 -0.0043 -0.0069 0.1782 -0.0032 0.0202 0.0008 0.0139 24 FE 3d2+ -0.1590 1.4465 0.0754 0.0015 0.0210 -0.5541 -0.0013 0.0344 -0.0022 0.0046 25 FE 3d2+ 0.2954 -0.0685 -0.0045 0.0006 -0.0141 0.3498 -0.0163 0.1157 0.0039 0.0901 26 FE 4f0 0.0011 -0.0021 0.0003 -0.0228 -0.2630 -0.0129 1.3475 0.1402 -0.1245 0.0057 27 FE 4f1+ -0.0258 -0.0124 0.0258 0.0024 -0.0023 0.0404 0.1297 -1.2684 -0.0110 0.4420 28 FE 4f2+ 0.0013 0.0234 -0.0144 0.0011 -0.0071 -0.0783 -0.0340 0.3242 -0.0128 1.3062 29 FE 4f3+ 0.0011 -0.0027 -0.0018 0.0041 -0.0287 -0.0138 0.1992 0.0143 0.2231 -0.0453 30 H1 1s -0.0253 -0.1189 0.0317 0.0854 0.0741 -0.1957 0.0453 -0.2013 -0.1625 -0.1012 31 H1 1s -0.0335 -0.0906 -0.0116 -0.0441 -0.0519 -0.1873 0.1171 -0.2813 0.0674 -0.0888 32 H2 1s 0.0259 0.1190 -0.0447 0.1654 0.1224 0.2028 0.0263 0.2130 -0.3158 0.0976 33 H2 1s 0.0335 0.0895 0.0179 -0.0867 -0.1312 0.1786 0.1402 0.3042 0.1464 0.0869 34 O1 1s -0.1323 -0.1216 0.3180 -0.0849 -0.4698 0.6548 0.0209 -0.0883 0.1931 -0.1136 35 O1 1s 0.0437 -0.0973 0.2751 -0.1190 -0.4440 0.6575 0.1317 -0.2074 0.2889 -0.2673 36 O1 2px -0.2055 -0.0203 0.0772 -0.0243 -0.0943 0.0101 0.0333 -0.1412 -0.0111 -0.0749 37 O1 2px -0.0590 0.2264 -0.1718 0.0448 0.1247 0.0041 -0.1968 0.5188 0.0385 0.2776 38 O1 2px 0.0342 0.1190 0.1085 0.1425 0.2775 -0.1067 -0.0565 0.1167 -0.1462 -0.0289 39 O23 1s 0.1353 0.1190 -0.3046 -0.2136 -0.8620 -0.7117 0.0033 0.0869 0.3755 0.1028 40 O23 1s -0.0404 0.0931 -0.2580 -0.2741 -0.8162 -0.7164 0.1788 0.2359 0.5628 0.2488 41 O23 2px -0.2344 -0.4171 0.0081 0.0290 0.0890 0.1499 -0.0124 -0.0383 0.0092 -0.0137 42 O23 2px 0.2279 0.8236 -0.0370 -0.0560 -0.1159 -0.3358 0.1221 0.1534 -0.0334 0.0587 43 O23 2px 0.3317 0.3551 0.2447 -0.1230 -0.2677 -0.0660 0.0424 0.0252 0.1521 -0.1545 44 O23 2py -0.0997 0.2180 0.0797 0.0530 0.1675 -0.0599 -0.0137 -0.1470 0.0156 -0.0727 45 O23 2py -0.1995 -0.2172 -0.1690 -0.1008 -0.2330 0.1728 0.1815 0.5615 -0.0564 0.2665 46 O23 2py -0.1537 -0.0676 0.0083 -0.2359 -0.4688 -0.1208 0.0658 0.1260 0.2554 0.0583 47 N1 1s -0.0306 0.0015 0.1855 0.2645 -0.0688 -0.0410 -0.0186 0.0121 0.0165 0.0047 48 N1 2px 0.1337 0.0232 -0.3098 -0.4081 0.0999 0.1219 0.0107 -0.0260 0.0143 0.0083 49 N1 2px 0.1750 -0.1405 0.5538 0.8749 -0.0193 -0.1306 0.0193 -0.0230 0.3570 0.0026 50 N1 2py 0.1255 -0.1026 -0.5231 -0.7058 0.1746 0.1726 0.0193 -0.0437 0.0250 -0.0183 51 N1 2py 0.4581 -0.3373 0.8797 1.5098 -0.0427 0.0191 0.0208 0.1256 0.6170 0.0554 52 N1 2pz 0.1393 -0.0383 -0.4170 -0.6068 0.1668 0.1292 0.0430 -0.0541 0.0783 -0.0133 53 N1 2pz 0.3149 -0.2801 0.7330 1.3336 -0.2297 0.0062 0.0357 0.0481 0.7674 0.0719 54 N2 1s 0.0298 -0.0008 -0.2044 0.1170 -0.0363 0.0368 -0.0055 -0.0156 0.0077 -0.0059 55 N2 2px 0.1726 -0.0750 -0.6668 0.3583 -0.1110 0.1975 -0.0007 -0.0535 -0.0153 -0.0166 56 N2 2px 0.4816 -0.3646 1.1684 -0.7860 0.0241 -0.0461 -0.0308 0.0950 -0.3553 0.0316 57 N2 2pz -0.1373 0.0365 0.4608 -0.2693 0.0895 -0.1187 0.0110 0.0594 0.0401 0.0171 58 N2 2pz -0.3113 0.2807 -0.8313 0.6049 -0.1109 -0.0229 0.0274 -0.0503 0.3836 -0.0653 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0011 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1306 0.0026 0.4029 0.0003 -0.0053 0.2952 0.0015 -0.1166 -0.0014 0.1031 2 FE 1s -0.5927 0.0119 1.8856 0.0012 -0.0289 1.6227 0.0082 -0.6205 -0.0080 0.6251 3 FE 1s 0.6358 -0.0124 -1.9737 -0.0008 0.0412 -2.2792 -0.0102 0.5954 0.0112 -0.9924 4 FE 1s -0.2116 0.0166 0.4399 0.0118 -0.1100 7.3024 0.0432 -3.4557 -0.0525 5.2122 5 FE 1s -0.0527 -0.0062 -0.2280 -0.0070 0.0246 -2.1550 -0.0221 2.3489 0.0221 -1.9320 6 FE 1s -0.0173 0.0003 0.0279 0.0004 0.0029 -0.1597 0.0004 -0.0488 0.0000 -0.0090 7 FE 2px 0.0008 0.0498 0.0000 0.0041 0.0011 0.0000 0.0005 0.0000 -0.0061 0.0000 8 FE 2px 0.0102 0.6869 0.0007 0.1342 0.0973 0.0005 0.0592 0.0004 -0.1486 -0.0012 9 FE 2px -0.0119 -0.9861 -0.0009 -0.2422 -0.2214 -0.0015 -0.0492 -0.0014 0.3012 0.0027 10 FE 2px 0.0190 0.6237 0.0045 2.1220 1.4508 0.0172 -0.7682 0.0060 -0.0462 -0.0016 11 FE 2px -0.0013 0.1049 -0.0003 -0.1443 0.1206 0.0001 0.1383 0.0033 0.0649 -0.0048 12 FE 2pz -0.0076 0.0002 -0.0165 0.0001 0.0000 0.0016 0.0000 -0.0066 -0.0001 -0.0002 13 FE 2pz -0.1139 0.0020 -0.2287 0.0013 0.0029 -0.0843 0.0003 0.0894 -0.0005 0.1080 14 FE 2pz 0.1272 -0.0027 0.3660 -0.0024 -0.0062 0.1952 -0.0006 -0.0587 0.0008 -0.1645 15 FE 2pz -0.0529 0.0007 0.1113 0.0013 0.0440 -2.2067 -0.0042 -0.5160 0.0095 -1.2433 16 FE 2pz 0.1562 0.0017 0.0124 0.0020 -0.0258 1.8364 0.0041 -0.6048 -0.0039 0.3740 17 FE 3d0 -0.0013 -0.0005 0.1613 -0.0009 0.0026 -0.1390 0.0003 -0.0850 -0.0001 -0.0351 18 FE 3d0 0.0138 0.0014 -0.5449 0.0024 -0.0090 0.5123 -0.0011 0.2945 0.0002 0.1834 19 FE 3d0 -0.2391 -0.0028 0.7859 -0.0056 0.0137 -1.3343 0.0005 0.4509 -0.0014 -0.1916 20 FE 3d1+ 0.0007 0.0310 0.0004 0.3275 0.0302 0.0002 -0.0264 0.0000 0.0737 0.0007 21 FE 3d1+ -0.0052 0.0306 -0.0027 -1.5366 -0.2916 -0.0026 0.3030 0.0005 -0.5270 -0.0045 22 FE 3d1+ -0.0164 0.5800 0.0008 0.7359 -0.9145 -0.0114 0.9112 -0.0062 1.1086 0.0141 23 FE 3d2+ 0.0019 -0.1046 -0.0004 -0.0792 0.0208 0.0010 0.1497 0.0008 -0.0393 -0.0002 24 FE 3d2+ -0.0034 0.2484 0.0018 0.5540 0.0178 -0.0024 -0.6872 -0.0025 0.2682 0.0010 25 FE 3d2+ 0.0069 -0.7117 -0.0014 -0.3252 0.9430 0.0188 1.7052 0.0073 -0.5491 0.0059 26 FE 4f0 -0.2025 -0.0054 -0.0050 0.0008 0.0001 0.1508 0.0009 0.0520 -0.0016 0.0246 27 FE 4f1+ 0.0139 -0.3249 0.0004 0.2154 0.1102 0.0014 -0.1183 -0.0010 0.0252 0.0008 28 FE 4f2+ 0.0442 0.2389 -0.0021 -0.2917 -0.1897 -0.0055 0.0190 -0.0018 0.0127 -0.0002 29 FE 4f3+ 1.3656 0.0099 0.0740 -0.0006 -0.0024 0.0453 0.0000 0.1158 0.0019 -0.0201 30 H1 1s 0.0074 0.6656 0.5948 -0.4594 0.5216 -0.1015 -0.1445 0.1470 -0.0417 0.1580 31 H1 1s -0.0102 0.4343 0.0160 0.0704 -1.2515 -0.5192 0.7667 -0.4301 -1.0345 -1.5605 32 H2 1s 0.0462 -0.6679 1.1934 0.4551 -0.5160 -0.2275 0.1432 0.2937 0.0401 0.3099 33 H2 1s 0.0072 -0.4361 0.0315 -0.0715 1.2841 -0.9727 -0.7812 -0.8733 1.0676 -3.0800 34 O1 1s 0.0524 -0.2812 -0.3540 -0.8669 -0.3991 -0.3956 0.1440 -0.2426 0.6534 0.4364 35 O1 1s 0.1266 -0.4225 -0.5798 -1.4609 -0.8460 -0.7370 0.1774 -0.4948 1.5631 0.9040 36 O1 2px 0.0176 0.2706 0.1407 -0.2152 -0.2898 -0.1134 0.1884 -0.2090 -0.2716 -0.2521 37 O1 2px -0.0882 -0.8630 -0.4815 1.0765 0.8401 0.6821 -0.7338 0.6779 0.8866 0.9608 38 O1 2px 0.0585 -0.2150 0.0206 0.2885 -0.3270 0.9852 -0.5252 -0.7449 0.4288 0.9577 39 O23 1s 0.0999 0.2821 -0.7040 0.8718 0.4240 -0.7811 -0.1345 -0.4700 -0.6652 0.8556 40 O23 1s 0.2645 0.4232 -1.1523 1.4705 0.8953 -1.4519 -0.1588 -0.9552 -1.5870 1.7659 41 O23 2px -0.0237 0.1696 -0.1415 -0.0742 -0.3011 0.1037 -0.3101 0.2078 -0.2993 0.2478 42 O23 2px 0.1103 -0.5036 0.4854 0.3581 0.6813 -0.6575 0.7726 -0.6763 0.9113 -0.9470 43 O23 2px -0.0595 -0.5929 -0.0214 -0.3201 -0.6512 -0.9942 0.1018 0.7305 -0.0560 -0.9393 44 O23 2py -0.0444 0.2152 -0.2451 -0.2051 -0.1711 0.1866 0.3972 0.3638 -0.1457 0.4309 45 O23 2py 0.2038 -0.7106 0.8415 1.0352 0.6332 -1.1528 -1.2992 -1.1801 0.5185 -1.6469 46 O23 2py -0.0953 0.0904 -0.0340 0.5112 0.0471 -1.7120 -0.6952 1.2788 0.5641 -1.6478 47 N1 1s -0.0079 -0.0618 -0.0295 -0.0308 0.0004 -0.0193 0.0211 0.0663 -0.0128 -0.0988 48 N1 2px -0.0064 0.1415 0.0710 0.1137 0.2944 0.2027 0.2138 0.1904 -0.7152 -0.1347 49 N1 2px -0.1000 -0.0502 0.1070 -0.3843 0.0749 0.0555 -0.4427 -0.0404 -0.8890 -0.0036 50 N1 2py -0.0129 0.1473 0.1221 0.0327 -0.2929 0.3386 -0.4567 0.3167 0.3121 -0.2117 51 N1 2py -0.1798 -0.1530 0.1861 0.2397 0.2955 0.1008 0.2987 -0.0745 0.0211 0.0198 52 N1 2pz -0.0144 0.1720 0.0765 0.0231 -0.1068 -0.4872 0.3309 -0.3625 0.3561 0.2376 53 N1 2pz -0.0316 -0.0609 -0.3557 -0.0385 0.2012 0.0463 0.0668 -0.4563 -0.1405 0.4299 54 N2 1s -0.0051 0.0613 -0.0146 0.0306 -0.0006 -0.0096 -0.0226 0.0327 0.0145 -0.0491 55 N2 2px 0.0045 0.1967 -0.0704 0.0846 -0.0968 -0.1993 -0.2834 -0.1877 -0.0914 0.1280 56 N2 2px 0.1077 -0.1609 -0.1074 0.0173 0.2979 -0.0482 0.0365 0.0444 -0.4247 -0.0072 57 N2 2pz -0.0042 -0.1711 0.0381 -0.0224 0.1184 -0.2392 -0.3251 -0.1828 -0.3598 0.1208 58 N2 2pz -0.0218 0.0629 -0.1780 0.0406 -0.1991 0.0198 -0.0622 -0.2331 0.1352 0.2218 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0007 0.0007 -0.1989 0.0054 -0.0882 0.0149 -0.0002 -0.0001 -0.0291 0.0002 2 FE 1s -0.0041 0.0041 -1.2893 0.0348 -0.6325 -0.1136 0.0002 0.0001 0.0653 -0.0019 3 FE 1s 0.0063 -0.0061 2.2450 -0.0608 1.0511 0.1228 0.0000 -0.0004 -0.1044 0.0039 4 FE 1s -0.0231 0.0422 -2.7176 0.0643 0.0830 0.7567 -0.0048 0.0064 -0.7799 -0.0077 5 FE 1s 0.0103 -0.0168 -0.3505 0.0149 0.1825 2.0349 -0.0117 0.0008 -1.8261 0.0140 6 FE 1s -0.0008 -0.0004 0.0361 -0.0010 -0.1215 -0.9275 0.0060 0.0006 0.5762 -0.0041 7 FE 2px -0.0050 0.0050 -0.0005 -0.0164 -0.0001 -0.0003 0.0062 -0.0725 0.0000 0.0592 8 FE 2px 0.1828 0.1475 0.0042 0.1342 0.0003 0.0003 0.0111 0.0226 0.0002 0.0099 9 FE 2px -0.3240 -0.3524 -0.0085 -0.2921 -0.0004 -0.0010 -0.0134 -0.1154 -0.0003 0.0582 10 FE 2px 0.4030 1.2756 0.0054 0.4026 -0.0023 0.0057 0.4147 0.4876 0.0055 0.4194 11 FE 2px 0.5535 1.0662 -0.0215 -0.7759 -0.0018 -0.0054 -0.8156 0.1522 -0.0019 -0.3385 12 FE 2pz 0.0000 0.0000 -0.0064 0.0002 0.0047 0.1288 -0.0009 -0.0001 -0.1239 0.0010 13 FE 2pz -0.0004 0.0007 0.2129 -0.0060 0.0418 -0.1034 0.0004 0.0000 -0.0130 0.0003 14 FE 2pz 0.0004 -0.0013 -0.6421 0.0181 -0.1807 0.3511 -0.0021 -0.0003 -0.1086 0.0000 15 FE 2pz 0.0053 -0.0066 3.0779 -0.0837 0.2569 -2.0231 0.0136 0.0014 1.0492 -0.0014 16 FE 2pz -0.0001 0.0072 0.6012 -0.0180 1.0469 2.6149 -0.0171 -0.0061 -1.1070 0.0136 17 FE 3d0 0.0004 -0.0002 -0.0346 0.0010 -0.1176 0.0186 -0.0001 0.0000 -0.0138 0.0000 18 FE 3d0 -0.0012 0.0017 0.2046 -0.0061 0.6615 -0.1290 0.0006 0.0003 0.0610 -0.0004 19 FE 3d0 0.0021 -0.0113 -1.9998 0.0588 -4.8102 1.2879 -0.0097 -0.0074 -0.0012 0.0037 20 FE 3d1+ -0.1014 -0.0723 0.0009 0.0344 0.0000 -0.0002 -0.0409 0.0097 -0.0001 0.0062 21 FE 3d1+ 0.4758 0.2657 -0.0009 -0.0815 0.0006 0.0007 0.2201 -0.0880 0.0003 -0.0663 22 FE 3d1+ 0.0159 -2.4337 0.0146 0.4560 0.0038 0.0024 -0.0594 0.6322 0.0037 0.1325 23 FE 3d2+ -0.0235 -0.1499 0.0033 0.1105 0.0006 -0.0001 0.0146 -0.0382 -0.0001 0.0013 24 FE 3d2+ -0.0234 0.6824 -0.0179 -0.6015 -0.0025 0.0006 -0.0910 0.1975 0.0009 0.0449 25 FE 3d2+ 0.7456 -2.2553 0.0947 3.4619 0.0070 0.0044 0.3465 0.1014 -0.0034 -1.2546 26 FE 4f0 -0.0007 0.0006 -0.1299 0.0038 0.0035 0.0252 -0.0002 -0.0014 -0.0079 -0.0004 27 FE 4f1+ -0.0217 0.0179 0.0010 0.0236 -0.0003 0.0007 0.0236 0.0209 -0.0003 0.0001 28 FE 4f2+ -0.0008 -0.0793 -0.0001 -0.0181 -0.0003 0.0005 0.0173 0.0198 0.0002 0.0125 29 FE 4f3+ 0.0005 -0.0012 -0.1531 0.0050 -0.0541 0.0111 -0.0002 0.0003 0.0039 -0.0002 30 H1 1s 0.0088 -0.1133 0.2779 0.3535 0.3441 -0.0043 0.3689 -0.1603 -0.1133 0.3636 31 H1 1s 0.5520 0.5472 0.2969 -0.2551 -0.0273 -0.6568 -1.5586 0.6458 0.6496 -2.0715 32 H2 1s -0.0091 0.1155 0.5292 -0.3764 0.6867 -0.0137 -0.3676 0.1629 -0.2310 -0.3619 33 H2 1s -0.5393 -0.5667 0.5992 0.2370 -0.0580 -1.2930 1.5688 -0.6529 1.3246 2.0674 34 O1 1s -0.1300 -0.5665 0.8057 -0.6782 -0.1299 0.1135 0.0314 -0.0058 0.0064 0.2419 35 O1 1s -0.4140 -1.4019 1.8563 -1.5566 -0.0191 0.2474 0.2937 -0.0959 -0.0685 0.9907 36 O1 2px 0.1334 0.0003 0.2499 0.0899 0.1188 -0.0545 0.0375 -0.0025 0.0091 -0.0156 37 O1 2px -0.5054 0.1616 -1.4060 -0.3151 -0.7112 0.3623 -0.0590 0.0012 -0.1158 0.2260 38 O1 2px -0.5258 -0.4365 -0.2597 -0.1519 -0.3671 1.0119 1.8763 -0.5943 -0.6735 2.4824 39 O23 1s 0.1290 0.5706 1.6606 0.6074 -0.2603 0.2280 -0.0328 0.0045 0.0093 -0.2383 40 O23 1s 0.4119 1.4128 3.8288 1.3937 -0.0388 0.4946 -0.2964 0.0946 -0.1499 -0.9815 41 O23 2px -0.2941 0.0926 -0.2392 0.2399 -0.1180 0.0544 -0.0319 -0.0201 -0.0095 -0.0329 42 O23 2px 0.7943 -0.4537 1.3744 -0.6294 0.7085 -0.3608 0.1908 0.1416 0.1186 0.1907 43 O23 2px -1.4593 -2.6959 0.3331 2.8332 0.3714 -0.9971 1.2041 -0.7054 0.6856 0.8482 44 O23 2py 0.3209 -0.0508 -0.4265 -0.0123 -0.2043 0.0949 0.0601 0.0085 -0.0153 0.0001 45 O23 2py -1.0297 0.4400 2.4083 -0.1299 1.2250 -0.6285 -0.1684 -0.0795 0.2005 0.1551 46 O23 2py 0.2459 1.0285 0.3847 -1.8305 0.6311 -1.7306 1.4924 -0.2803 1.1979 2.3678 47 N1 1s -0.0070 -0.0102 -0.0485 -0.0695 0.0920 1.0447 0.6769 -0.7099 1.1097 -0.7121 48 N1 2px -0.5900 -0.5158 0.2437 -0.8123 -0.1721 0.0766 0.3601 0.6589 0.0244 -0.1818 49 N1 2px -0.7550 0.6996 -0.1685 -1.2833 -0.7322 -0.0649 -0.4680 -1.0979 0.1040 0.4125 50 N1 2py 0.6187 -0.0122 0.4644 0.1389 -0.2994 0.1139 -0.3976 -0.7284 0.0308 0.0099 51 N1 2py 0.8857 -0.8808 -0.2000 1.2293 -1.2627 -0.0849 0.8334 1.0332 0.1988 -0.2388 52 N1 2pz -0.3627 0.3598 -0.5490 0.1830 0.5814 0.2118 0.4153 0.2789 0.4662 -0.1060 53 N1 2pz -0.4259 0.6572 -0.1227 0.2092 1.6205 -1.3759 -0.4018 -0.5637 -0.3932 0.1755 54 N2 1s 0.0078 0.0093 -0.0219 0.0712 0.0455 0.5184 -0.6925 0.6920 0.5641 0.7038 55 N2 2px 0.2385 -0.2658 -0.2733 -0.2658 0.1728 -0.0723 -0.1631 -0.3000 -0.0240 -0.0806 56 N2 2px 0.3896 -0.4111 0.1443 0.4108 0.7324 0.0599 0.4873 0.3470 -0.1055 -0.0024 57 N2 2pz 0.3603 -0.3574 -0.2821 -0.1620 0.2912 0.0985 -0.4206 -0.2866 0.2298 0.1061 58 N2 2pz 0.4229 -0.6491 -0.0704 -0.2079 0.8124 -0.6798 0.4192 0.5809 -0.1898 -0.1859 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0343 -0.0003 -0.0730 0.0000 -0.0012 -0.0001 2.4281 -0.0631 2 FE 1s 0.1246 0.0003 0.0293 -0.0001 -0.0586 0.0000 2.4877 -0.0686 3 FE 1s -0.3170 -0.0009 -0.1487 0.0001 0.1061 -0.0001 -1.5547 0.0542 4 FE 1s 2.2122 0.0108 2.1150 0.0003 -0.2301 0.0022 1.3448 -0.1584 5 FE 1s -0.8075 -0.0010 0.8423 0.0004 -0.4772 -0.0034 -0.4889 -1.9316 6 FE 1s 0.1551 -0.0005 -0.3299 -0.0006 0.1702 0.0037 0.0828 1.9321 7 FE 2px 0.0000 -0.1031 0.0003 1.7299 0.0006 0.3229 0.0000 -0.0001 8 FE 2px 0.0000 -0.0200 0.0000 1.1781 0.0005 0.2314 0.0000 -0.0001 9 FE 2px 0.0003 -0.0968 0.0003 -0.6817 -0.0003 -0.1481 0.0000 0.0001 10 FE 2px -0.0013 0.5989 -0.0035 0.0067 -0.0001 1.4282 -0.0001 -0.0028 11 FE 2px 0.0020 0.2027 0.0035 0.7689 0.0013 -3.7471 0.0003 0.0077 12 FE 2pz 0.0028 -0.0001 0.0720 -0.0008 1.7574 0.0005 -0.0177 0.0036 13 FE 2pz -0.0273 -0.0001 0.0237 -0.0005 1.2225 0.0004 -0.0333 -0.0001 14 FE 2pz 0.0965 0.0002 0.0308 0.0003 -0.7538 -0.0002 0.0721 0.0059 15 FE 2pz -0.8412 -0.0020 -0.6296 0.0001 0.6178 -0.0013 -0.3186 -0.1952 16 FE 2pz -2.0615 -0.0066 -1.1692 0.0005 -0.3041 -0.0031 -0.1670 0.1732 17 FE 3d0 0.0043 0.0000 0.0099 0.0000 0.0018 0.0000 -0.0009 -0.0003 18 FE 3d0 0.0167 -0.0001 -0.1164 0.0000 0.0364 0.0000 -0.0230 0.0126 19 FE 3d0 -1.5914 0.0019 2.1328 -0.0009 -0.3660 0.0002 0.2476 -0.3125 20 FE 3d1+ 0.0000 0.0022 -0.0001 -0.0043 0.0000 -0.0087 0.0000 0.0000 21 FE 3d1+ -0.0003 -0.0361 0.0004 0.0496 0.0001 0.0276 0.0000 0.0000 22 FE 3d1+ 0.0004 -0.1502 0.0004 -0.1155 -0.0002 0.4171 0.0000 -0.0009 23 FE 3d2+ 0.0000 0.0025 0.0000 0.0006 0.0000 -0.0012 0.0000 0.0000 24 FE 3d2+ 0.0002 -0.0304 -0.0002 -0.0264 0.0000 0.0167 0.0000 0.0000 25 FE 3d2+ -0.0043 1.0112 -0.0016 0.4334 0.0009 -1.0440 0.0001 0.0021 26 FE 4f0 0.0003 -0.0007 0.0017 -0.0001 -0.0034 0.0002 0.0085 0.0034 27 FE 4f1+ -0.0005 -0.0049 0.0004 -0.0045 0.0000 0.0022 0.0000 0.0000 28 FE 4f2+ 0.0010 -0.0029 -0.0001 0.0019 0.0001 -0.0064 0.0000 0.0000 29 FE 4f3+ -0.0115 0.0007 -0.0021 0.0004 -0.0047 -0.0006 0.0064 0.0029 30 H1 1s 0.1361 0.1490 0.2105 0.0179 -0.0180 0.0330 -0.0036 -0.0021 31 H1 1s -0.6693 -0.7247 -1.4452 0.2850 0.1822 -0.8580 -0.1414 0.0602 32 H2 1s 0.2699 -0.1467 0.4216 -0.0178 -0.0358 -0.0323 -0.0072 -0.0039 33 H2 1s -1.3266 0.7109 -2.8976 -0.2847 0.3628 0.8530 -0.2831 0.1147 34 O1 1s -0.1775 -0.1838 0.1392 -0.0707 0.0010 0.1432 -0.0503 0.0287 35 O1 1s -0.3343 -0.4754 0.5284 -0.2962 0.0332 0.5169 -0.1419 0.0619 36 O1 2px -0.0211 -0.0084 -0.0163 0.0337 -0.0030 -0.0049 -0.0155 -0.0066 37 O1 2px 0.1773 0.1253 0.2510 -0.1253 -0.0724 0.1043 0.1547 0.0311 38 O1 2px 0.3244 0.4374 1.5887 -0.7027 -0.2518 2.7699 0.1844 -0.2769 39 O23 1s -0.3574 0.1843 0.2759 0.0707 0.0024 -0.1432 -0.1006 0.0582 40 O23 1s -0.6780 0.4786 1.0515 0.2963 0.0681 -0.5161 -0.2838 0.1269 41 O23 2px 0.0210 0.0146 0.0162 0.0093 0.0030 0.0398 0.0155 0.0065 42 O23 2px -0.1763 -0.0399 -0.2510 -0.0184 0.0724 -0.2452 -0.1547 -0.0308 43 O23 2px -0.3217 0.9857 -1.5990 -0.6168 0.2493 2.8513 -0.1850 0.2651 44 O23 2py 0.0364 -0.0180 0.0286 0.0333 0.0053 -0.0284 0.0268 0.0115 45 O23 2py -0.3061 0.1654 -0.4373 -0.1333 0.1251 0.2605 -0.2680 -0.0548 46 O23 2py -0.5501 -0.0799 -2.7595 -0.4553 0.4328 1.5487 -0.3200 0.4663 47 N1 1s 0.6075 0.0874 0.0596 0.0130 -0.0372 -0.1480 0.0185 0.1597 48 N1 2px 0.2540 0.9026 -0.1089 0.1162 0.0136 -0.1762 0.0050 0.0458 49 N1 2px -0.5949 -2.2112 0.4500 -0.5202 -0.0086 1.2114 0.0670 -0.2766 50 N1 2py 0.4440 -0.1123 -0.1851 -0.0329 0.0229 0.0550 0.0085 0.0782 51 N1 2py -1.0388 0.4744 0.7706 0.1597 -0.0125 -0.0502 0.1165 -0.4742 52 N1 2pz -0.7644 -0.4286 0.2938 0.0193 0.0101 -0.1157 0.0056 0.0346 53 N1 2pz 2.6752 0.9084 -1.1316 -0.0916 0.1647 0.6851 0.0575 -0.1734 54 N2 1s 0.3063 -0.0857 0.0298 -0.0132 -0.0188 0.1495 0.0092 0.0796 55 N2 2px -0.2562 0.3544 0.1061 0.0296 -0.0134 -0.0412 -0.0050 -0.0451 56 N2 2px 0.5977 -0.6963 -0.4438 -0.1216 0.0075 0.5643 -0.0672 0.2726 57 N2 2pz -0.3829 0.4288 0.1450 -0.0196 0.0050 0.1157 0.0028 0.0172 58 N2 2pz 1.3391 -0.9062 -0.5605 0.0926 0.0827 -0.6843 0.0289 -0.0851 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9914 1.9892 1.9850 1.9788 1.9779 1.9731 1.0014 1.0013 0.0199 0.0175 1 FE 2py 0.0568 -0.1152 -0.0913 0.0124 -0.0038 0.0205 -0.0018 0.0018 0.0275 0.0055 2 FE 2py 0.3721 -0.7615 -0.6114 0.0844 -0.0261 0.1408 -0.0128 0.0129 0.2242 0.0465 3 FE 2py 0.2055 -0.3775 -0.3492 0.0276 -0.0089 0.0563 0.0015 -0.0120 -0.0820 0.0002 4 FE 2py 0.0671 -0.0503 0.1145 -0.0199 0.0064 -0.0519 0.0132 0.0120 -0.3346 -0.1441 5 FE 2py 0.0334 -0.1497 0.2611 0.0526 -0.0144 0.0197 -0.0202 0.0675 0.0796 0.0131 6 FE 3d2- -0.0152 -0.0333 0.0363 -0.0658 0.0178 0.0610 -0.8501 -0.9439 0.1893 -0.0124 7 FE 3d2- -0.0080 -0.0384 0.0490 -0.0496 0.0135 0.0345 -0.2293 -0.2426 -0.1963 -0.0229 8 FE 3d2- 0.0149 -0.1090 0.1905 0.0333 -0.0098 0.0655 -0.0242 0.1122 0.0395 0.0788 9 FE 3d1- -0.0349 -0.0453 0.0578 0.0555 -0.0159 0.1193 0.9279 -0.8685 -0.1650 0.0923 10 FE 3d1- -0.0237 -0.0587 0.0810 0.0468 -0.0132 0.0655 0.2491 -0.2213 0.1317 -0.1739 11 FE 3d1- 0.0216 -0.0961 0.1698 0.0455 -0.0127 0.0435 -0.0372 0.0831 0.1557 0.0583 12 FE 4f3- -0.0002 0.0002 0.0008 -0.0009 -0.0034 0.0000 0.0000 0.0002 0.0006 0.0001 13 FE 4f2- 0.0020 -0.0002 0.0011 0.0034 -0.0010 -0.0028 -0.0002 -0.0011 0.0107 -0.0013 14 FE 4f1- 0.0005 0.0019 0.0018 -0.0009 0.0003 -0.0036 -0.0004 -0.0003 -0.0034 0.0015 15 H2 1s -0.1171 -0.1149 0.0265 0.0025 0.0011 -0.3411 0.0283 -0.0515 -0.0078 -0.5872 16 H2 1s -0.0263 0.0682 -0.1499 -0.0134 0.0045 -0.1587 0.0329 -0.0923 -0.0648 -0.7004 17 O1 2py 0.0328 -0.0226 0.0143 -0.5472 -0.2189 0.0210 0.0766 0.0167 0.6644 -0.1112 18 O1 2py 0.0235 -0.0115 -0.0041 -0.4590 -0.1861 0.0201 0.0726 0.0109 -0.3958 0.0845 19 O1 2py -0.0166 0.0883 -0.1596 -0.1213 -0.0555 -0.0143 0.0241 -0.0538 -0.1867 0.0303 20 O23 1s 0.5622 0.2777 0.0500 0.0463 -0.0115 -0.0653 0.0285 -0.1030 0.2172 -0.3839 21 O23 1s -0.6839 -0.2486 -0.1912 -0.1287 0.0337 0.1322 -0.0325 0.1551 -0.1300 0.2520 22 O23 2px -0.0400 0.0691 -0.0425 0.2218 -0.7047 0.3237 -0.0929 0.0486 -0.7324 -0.4719 23 O23 2px -0.0507 0.0601 -0.0559 0.1798 -0.5935 0.2637 -0.0901 0.0577 0.3846 0.0599 24 O23 2px 0.0044 -0.0053 0.0273 0.0326 -0.1633 0.0531 -0.0207 0.0431 0.1781 -0.0077 25 O23 2py -0.0059 0.0717 -0.0485 -0.1396 0.4052 0.6153 -0.0081 0.1176 0.0524 -1.0383 26 O23 2py -0.0422 0.0785 -0.1080 -0.1241 0.3440 0.5073 -0.0113 0.1219 -0.1185 0.2709 27 O23 2py -0.0264 0.1668 -0.2726 -0.0484 0.1016 0.0671 0.0120 -0.0327 -0.0599 0.0476 28 N1 1s 0.0216 -0.0964 0.1639 0.0240 -0.0067 0.0292 -0.0123 0.0293 0.0462 -0.0038 29 N1 2px -0.0560 0.2404 -0.4204 -0.0615 0.0121 -0.0722 0.0261 -0.0915 -0.1046 0.0021 30 N1 2px -0.0544 0.2497 -0.4344 -0.0518 0.0173 -0.0829 0.0489 -0.1371 -0.0635 -0.0737 31 N1 2py -0.0945 0.4107 -0.7173 -0.0982 0.0301 -0.1251 0.0574 -0.1543 -0.1661 -0.0053 32 N1 2py -0.1292 0.5026 -0.8853 -0.1169 0.0308 -0.1406 0.0869 -0.2605 -0.1249 -0.0919 33 N1 2pz -0.0805 0.3425 -0.5980 -0.0719 0.0200 -0.1031 0.0504 -0.1272 -0.1019 -0.0086 34 N1 2pz -0.0881 0.3734 -0.6551 -0.1120 0.0311 -0.1102 0.0653 -0.1987 -0.1969 -0.0773 35 N2 2py 0.0012 -0.0027 0.0052 0.0020 -0.0034 -0.0001 0.0061 0.0021 0.0074 -0.0044 36 N2 2py -0.0176 0.0354 -0.0669 -0.0124 0.0048 0.0015 0.0011 -0.0116 -0.0072 0.0179 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0127 0.0100 0.0082 0.0058 0.0036 0.0026 0.0022 0.0019 0.0019 0.0015 1 FE 2py -0.0003 -0.0723 -0.0308 0.0570 0.0244 -0.1276 0.0055 0.0028 -0.0010 0.0498 2 FE 2py -0.0026 -0.6327 -0.2741 0.5373 0.2470 -1.4034 0.0482 0.0269 -0.0115 0.6872 3 FE 2py 0.0014 0.3971 0.2221 -0.4681 -0.2527 1.7344 -0.0569 -0.0541 0.0133 -0.9865 4 FE 2py 0.0042 0.8914 0.4086 -0.5748 0.5337 -0.5740 -0.5020 0.4388 -0.0108 0.6213 5 FE 2py 0.0000 0.0970 -0.2347 0.0289 -0.3628 -0.0730 0.0637 0.0212 -0.0021 0.1068 6 FE 3d2- -0.0001 0.4054 -0.0055 0.6535 0.1036 0.1757 0.0229 -0.0123 0.0022 0.1036 7 FE 3d2- 0.0004 -0.6359 0.1429 -1.4509 -0.0730 -0.5539 0.0231 -0.0078 -0.0052 -0.2478 8 FE 3d2- -0.0013 -0.2753 -0.2874 0.0873 0.0105 0.3511 0.1316 -0.0893 0.0126 0.7130 9 FE 3d1- 0.0009 0.0819 -0.7487 -0.0533 0.0103 0.1032 -0.0679 0.0324 0.0003 0.0317 10 FE 3d1- -0.0010 -0.1505 1.5216 -0.0767 0.2680 -0.4222 0.3269 -0.1795 0.0016 0.0295 11 FE 3d1- -0.0008 -0.0347 -0.0312 0.1179 -0.0780 0.3385 0.2171 -0.1480 0.0177 0.5800 12 FE 4f3- -0.0205 -0.0021 -0.0013 0.0034 0.0010 -0.0156 -0.0067 0.0316 1.4120 -0.0141 13 FE 4f2- -0.0002 0.0135 -0.0015 -0.0218 0.0150 -0.0807 0.3290 -1.3067 0.0275 -0.2378 14 FE 4f1- 0.0000 -0.0025 -0.0288 -0.0083 0.0276 -0.0685 1.2733 0.4454 -0.0080 -0.3249 15 H2 1s -0.0007 -0.1153 0.0454 0.2058 -0.0645 -0.3370 -0.3656 0.1707 -0.0208 -1.1541 16 H2 1s -0.0005 -0.1081 0.0540 0.1526 0.0200 -0.3053 -0.5082 0.1508 -0.0151 -0.7548 17 O1 2py 0.5380 0.1756 -0.0885 -0.2705 -0.0181 -0.0908 -0.0240 0.0141 0.0052 0.0226 18 O1 2py -0.5084 -0.1846 0.1727 0.4710 0.0288 0.2135 0.0873 -0.0466 0.0016 -0.0467 19 O1 2py -0.3244 -0.1281 0.2060 0.1895 0.1171 -0.0016 0.0177 -0.0936 -0.0632 -0.3231 20 O23 1s -0.0028 -0.9746 0.2304 0.2160 -0.5412 1.1696 -0.1278 0.1912 0.0094 0.4876 21 O23 1s 0.0013 -0.0660 -0.0722 0.1699 -0.4656 1.1782 -0.3497 0.4496 0.0028 0.7318 22 O23 2px 0.9348 0.0019 -0.0968 0.2196 0.0822 0.0631 0.1442 -0.0752 0.0153 0.2148 23 O23 2px -0.8813 0.0813 -0.2045 -0.2146 -0.1746 -0.1708 -0.5376 0.2747 -0.0202 -0.7084 24 O23 2px -0.5617 -0.0466 -0.1485 -0.0615 -0.0009 0.1078 -0.1172 0.0516 -0.1076 0.0933 25 O23 2py -0.5383 0.3621 -0.3453 -0.1639 0.1053 -0.0722 0.2017 -0.1017 0.0013 0.4180 26 O23 2py 0.5078 -0.2362 -0.0083 0.5736 -0.2436 0.1319 -0.7565 0.3801 -0.0238 -1.3214 27 O23 2py 0.3233 -0.3447 0.1545 0.2750 0.2330 0.1779 -0.1680 -0.0839 0.0652 -0.4868 28 N1 1s -0.0003 -0.0772 -0.0519 0.0034 0.3438 0.0659 -0.0248 0.0092 -0.0017 -0.1075 29 N1 2px -0.0178 0.0958 0.1243 -0.1031 -0.5575 -0.1653 0.0444 -0.0211 0.0036 0.1475 30 N1 2px 0.0115 0.1178 0.4533 -0.3434 0.9564 -0.0204 -0.1264 0.0485 0.0601 -0.1570 31 N1 2py 0.0119 0.2313 0.2756 -0.0988 -0.9734 -0.3089 0.0762 -0.0176 0.0015 0.3109 32 N1 2py -0.0059 -0.1290 0.6975 -0.5335 1.7015 0.1057 -0.1167 0.0471 -0.0370 -0.2334 33 N1 2pz 0.0009 0.1904 0.2392 -0.0698 -0.7738 -0.2134 0.0976 -0.0271 0.0034 0.2976 34 N1 2pz 0.0008 -0.0435 0.5392 -0.4861 1.3865 -0.0307 -0.0912 0.1158 -0.0054 -0.1098 35 N2 2py -0.0106 0.0326 0.0302 0.0397 -0.0041 -0.0113 -0.0001 0.0094 0.0009 0.0276 36 N2 2py 0.0058 -0.1676 -0.0440 0.0309 0.0240 0.0693 0.0510 -0.0143 0.0364 0.0181 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 0.0002 0.0001 1 FE 2py 0.0041 -0.0011 -0.0002 -0.0008 0.0060 0.0001 0.0047 0.0054 -0.0164 0.0063 2 FE 2py 0.1331 -0.0984 -0.0554 -0.0177 0.1482 0.0006 -0.1913 0.1315 0.1361 0.0110 3 FE 2py -0.2402 0.2232 0.0427 0.0362 -0.3007 -0.0025 0.3457 -0.3232 -0.2965 -0.0133 4 FE 2py 2.1244 -1.4553 0.7662 0.0023 0.0523 0.0116 -0.4929 1.2328 0.4185 0.4098 5 FE 2py -0.1459 -0.1221 -0.1215 0.0155 -0.0584 0.0037 -0.6338 1.0338 -0.7646 -0.8164 6 FE 3d2- 0.0790 0.0190 0.1481 0.0060 -0.0395 0.0006 -0.0344 0.1458 -0.1077 -0.0148 7 FE 3d2- -0.5551 0.0241 -0.6838 -0.0384 0.2692 -0.0032 0.0290 -0.6807 0.5919 0.0926 8 FE 3d2- 0.3206 0.9257 1.7323 0.0763 -0.5659 0.0136 0.5583 2.3233 -3.4410 -0.3592 9 FE 3d1- 0.3265 -0.0272 0.0234 0.0089 -0.0712 0.0000 0.1040 -0.0622 0.0328 -0.0401 10 FE 3d1- -1.5410 0.2818 -0.2871 -0.0667 0.5184 0.0000 -0.4870 0.2241 -0.0765 0.2176 11 FE 3d1- 0.7407 0.9294 -0.9425 0.1381 -1.0920 -0.0270 0.1534 -2.4178 0.4313 -0.0573 12 FE 4f3- -0.0005 -0.0012 0.0001 0.0081 0.0020 -0.0612 0.0006 0.0021 0.0004 -0.0003 13 FE 4f2- 0.2916 -0.1865 0.0179 -0.0013 0.0128 0.0020 -0.0059 0.0776 0.0196 -0.0171 14 FE 4f1- 0.2147 -0.1086 0.1128 0.0036 -0.0253 -0.0002 0.0208 0.0187 0.0251 0.0230 15 H2 1s 0.7900 0.9047 -0.2413 0.0083 -0.0678 -0.0003 -0.0137 0.2097 -0.6261 -0.6315 16 H2 1s -0.1022 -2.1974 1.2908 0.2351 -1.8116 -0.0060 1.0424 -0.9042 0.4286 2.6740 17 O1 2py 0.0226 0.1006 0.2702 0.1551 0.1268 -0.1748 0.2395 0.0779 0.1239 -0.0332 18 O1 2py -0.1211 -0.1559 -0.7629 -0.3730 -0.3518 0.4724 -0.6789 -0.4021 -0.2799 0.1435 19 O1 2py -0.3026 0.3461 -0.2801 0.7582 0.2962 -1.2700 0.9481 -1.5846 1.9292 0.1764 20 O23 1s 1.5014 -0.7023 0.2512 -0.1450 1.1382 0.0150 -0.2916 0.9534 1.1428 -0.0507 21 O23 1s 2.5261 -1.4873 0.3207 -0.3464 2.7202 0.0356 -0.8816 2.3496 2.6247 -0.4947 22 O23 2px -0.2097 0.1665 -0.3946 0.2767 0.1853 -0.3091 -0.3148 -0.0704 -0.0231 0.0609 23 O23 2px 1.0473 -0.6059 1.2882 -0.6547 -0.6111 0.8434 0.9915 0.5054 -0.0636 -0.1742 24 O23 2px 0.5079 -0.0380 0.6819 1.4528 -0.3577 -2.1914 -0.2964 1.0541 -1.8026 1.4601 25 O23 2py -0.3170 0.4908 -0.1383 -0.2314 0.4366 0.1782 -0.0833 0.0236 0.2055 0.0395 26 O23 2py 1.5696 -1.3648 0.6924 0.6122 -1.4232 -0.4823 0.4036 0.0998 -0.6636 -0.0153 27 O23 2py 0.2769 0.6395 0.6553 -0.7304 -0.6847 1.2576 1.2822 -1.4215 0.7187 2.8841 28 N1 1s -0.0547 -0.0016 -0.0376 -0.0036 0.0240 -0.0002 0.0137 -0.0155 -0.1210 1.2059 29 N1 2px 0.0316 0.2846 0.4563 0.8584 -0.2054 0.6898 -0.6116 -0.0706 0.1555 -0.3944 30 N1 2px 0.2403 -0.2949 -0.3057 0.4742 0.0436 0.7969 -0.8157 -0.9594 1.2161 0.8334 31 N1 2py 0.1521 0.0326 0.3104 -0.5143 0.2911 -0.4110 -0.0837 -0.5282 -0.6350 -0.0948 32 N1 2py -0.1057 -0.4252 0.1025 -0.3825 0.8205 -0.4697 -0.2355 -0.3353 0.1233 0.4917 33 N1 2pz 0.0402 0.2020 -0.5704 0.0757 -0.6100 0.0117 0.5727 0.6713 0.2922 0.7252 34 N1 2pz -0.0688 -0.3470 -0.1069 -0.0358 0.2360 0.0215 0.6528 1.1708 0.3690 -0.7173 35 N2 2py 0.0478 -0.2260 -0.2386 0.4066 0.5053 0.4074 0.4878 -0.2172 -0.4534 0.2938 36 N2 2py -0.2621 0.0478 0.3189 0.2087 0.4736 0.4785 0.5827 0.6466 -0.9952 -0.4745 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0728 -0.0011 0.0597 -0.1032 1.7322 0.3103 2 FE 2py -0.0222 -0.0004 0.0104 -0.0202 1.1799 0.2228 3 FE 2py 0.1145 -0.0003 0.0576 -0.0966 -0.6829 -0.1434 4 FE 2py -0.4883 -0.0029 0.4233 0.5940 0.0165 1.4306 5 FE 2py -0.1382 -0.0027 -0.3427 0.2171 0.7417 -3.7510 6 FE 3d2- -0.0372 0.0001 -0.0012 -0.0025 -0.0007 0.0015 7 FE 3d2- 0.1937 -0.0001 -0.0440 0.0298 0.0267 -0.0188 8 FE 3d2- 0.1063 -0.0084 1.2462 -1.0121 -0.4271 1.0518 9 FE 3d1- -0.0099 -0.0001 0.0058 0.0025 -0.0044 -0.0082 10 FE 3d1- 0.0889 0.0007 -0.0639 -0.0371 0.0499 0.0250 11 FE 3d1- -0.6383 0.0018 0.1322 -0.1524 -0.1114 0.4137 12 FE 4f3- 0.0002 0.0375 -0.0003 0.0005 0.0000 -0.0003 13 FE 4f2- 0.0197 -0.0005 -0.0124 0.0038 -0.0019 0.0065 14 FE 4f1- -0.0203 0.0002 0.0004 -0.0032 -0.0047 0.0031 15 H2 1s -0.2760 0.0077 -0.6345 -0.2553 -0.0309 -0.0570 16 H2 1s 1.1046 -0.0381 3.6085 1.2371 -0.4849 1.4912 17 O1 2py 0.0121 -0.0088 -0.0174 0.0125 -0.0048 0.0288 18 O1 2py -0.0931 -0.0153 0.0535 -0.0674 0.0281 -0.2007 19 O1 2py 0.2641 0.3986 -0.2549 0.5115 -0.1696 0.9804 20 O23 1s -0.0066 0.0019 -0.4160 0.3201 0.1201 -0.2455 21 O23 1s -0.1560 0.0116 -1.7113 0.8302 0.5057 -0.8920 22 O23 2px -0.0084 -0.0154 0.0014 -0.0180 0.0332 -0.0291 23 O23 2px 0.0793 -0.0281 0.1493 0.1659 -0.1321 0.2650 24 O23 2px 0.2757 0.6652 2.3906 -0.0763 -0.4454 1.5568 25 O23 2py 0.0100 0.0091 -0.0313 -0.0061 0.0479 0.0065 26 O23 2py -0.0490 0.0117 0.3654 0.1527 -0.1726 0.0595 27 O23 2py 0.9999 -0.4282 3.6093 0.8863 -1.1117 4.6561 28 N1 1s 1.2061 0.0092 -1.2114 0.1509 0.0205 -0.2573 29 N1 2px 0.7319 1.0085 0.0183 -0.1109 -0.0323 0.0544 30 N1 2px -1.0423 -1.7712 -0.2479 0.4693 0.1593 -0.0521 31 N1 2py 0.1801 -0.5838 -0.1746 0.7733 0.0766 -0.1104 32 N1 2py -0.0983 1.0293 0.1486 -1.6688 -0.3255 1.1486 33 N1 2pz -0.4943 0.0040 -0.1786 -0.7411 0.0329 -0.2036 34 N1 2pz 0.9982 -0.0066 0.3092 1.5654 -0.1529 1.1955 35 N2 2py -0.5393 0.5848 -0.0855 0.4855 0.0672 -0.1046 36 N2 2py 0.8459 -1.0267 0.2579 -1.2463 -0.3025 0.6236 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9904 1.9897 1.9869 1.9852 1.9850 1.9760 1.9726 1.0017 1.0016 1 FE 1s -0.5920 -0.0615 0.0003 0.0009 -0.1399 0.0148 -0.1076 0.0020 0.0002 -0.0003 2 FE 1s -1.0452 -0.1134 0.0005 0.0025 -0.2707 0.0288 -0.2143 0.0040 0.0005 -0.0007 3 FE 1s -0.6858 -0.0935 0.0003 0.0329 -0.2049 0.0224 -0.1890 0.0033 0.0002 -0.0004 4 FE 1s -0.0294 -0.0980 0.0003 -0.0558 -0.1958 0.0188 0.5332 -0.0098 -0.0010 0.0036 5 FE 1s -0.0387 0.4154 -0.0001 -0.2271 0.7621 -0.0845 -0.8731 0.0153 0.0009 -0.0026 6 FE 1s 0.0166 -0.0416 0.0004 0.0197 -0.1153 0.0123 0.0100 -0.0003 0.0001 0.0001 7 FE 2px 0.0000 0.0003 -0.1305 0.0023 -0.0093 -0.0861 -0.0007 -0.0292 -0.0009 0.0022 8 FE 2px -0.0001 0.0019 -0.8611 0.0153 -0.0622 -0.5773 -0.0046 -0.2012 -0.0063 0.0159 9 FE 2px -0.0001 0.0009 -0.4463 0.0086 -0.0344 -0.3210 -0.0020 -0.0783 -0.0014 -0.0093 10 FE 2px 0.0000 0.0004 -0.0248 0.0013 0.0004 0.0023 0.0034 0.2059 0.0177 -0.0905 11 FE 2px -0.0001 0.0019 -0.1967 -0.0088 0.0390 0.3808 -0.0009 -0.0745 -0.0049 0.1005 12 FE 2pz -0.0030 0.1410 0.0008 0.0182 -0.0661 0.0068 0.0220 -0.0004 0.0000 0.0000 13 FE 2pz -0.0198 0.9328 0.0053 0.1232 -0.4433 0.0459 0.1505 -0.0028 0.0000 0.0000 14 FE 2pz -0.0026 0.4712 0.0029 0.0720 -0.2934 0.0306 0.0893 -0.0016 -0.0001 0.0001 15 FE 2pz -0.0661 0.2564 -0.0016 -0.0737 0.6176 -0.0654 -0.3417 0.0062 0.0002 -0.0019 16 FE 2pz -0.0391 0.0552 -0.0008 -0.0297 0.1875 -0.0200 0.1045 -0.0015 -0.0002 0.0002 17 FE 3d0 0.0605 -0.0254 -0.0033 -1.1916 -0.3094 0.0028 0.0954 0.0089 0.0038 0.0074 18 FE 3d0 0.0216 -0.0115 -0.0011 -0.4309 -0.1340 0.0032 0.0388 0.0033 0.0015 0.0023 19 FE 3d0 0.0566 -0.2110 0.0010 0.0746 -0.5053 0.0539 0.2532 -0.0045 0.0002 0.0010 20 FE 3d1+ 0.0004 0.0000 -0.0260 -0.0104 0.0047 0.0688 -0.0003 -0.1117 -0.6245 -1.0990 21 FE 3d1+ 0.0001 0.0003 -0.0424 -0.0053 0.0085 0.0914 -0.0006 -0.0792 -0.1902 -0.3055 22 FE 3d1+ 0.0000 0.0016 -0.1832 -0.0081 0.0369 0.3637 -0.0027 -0.1566 -0.0110 0.2044 23 FE 3d2+ 0.0000 0.0001 0.0102 0.0018 -0.0039 -0.0407 0.0001 0.1152 -1.0849 0.6355 24 FE 3d2+ -0.0002 -0.0003 0.0244 0.0023 -0.0063 -0.0598 0.0002 0.0757 -0.3125 0.1645 25 FE 3d2+ 0.0001 0.0001 -0.0241 -0.0003 0.0038 0.0397 0.0006 0.0455 0.0126 -0.0209 26 FE 4f0 0.0002 0.0008 -0.0005 0.0007 -0.0011 0.0012 0.0037 -0.0004 0.0001 0.0002 27 FE 4f1+ 0.0001 -0.0002 0.0016 0.0001 -0.0005 0.0012 0.0000 -0.0004 -0.0002 0.0004 28 FE 4f2+ -0.0001 0.0005 0.0013 -0.0001 0.0007 -0.0011 -0.0001 -0.0025 -0.0003 0.0005 29 FE 4f3+ 0.0000 -0.0010 -0.0001 -0.0001 -0.0007 -0.0001 0.0034 -0.0001 0.0000 0.0000 30 O1 2pz -0.0194 -0.0331 -0.0800 0.0013 0.0027 0.0436 0.3340 0.4516 0.0385 -0.0991 31 O1 2pz -0.0150 -0.0268 -0.0829 -0.0034 0.0046 0.0676 0.2729 0.3635 0.0361 -0.0935 32 O1 2pz 0.0333 -0.1427 0.0804 0.0721 -0.3284 -0.1358 0.2007 0.0946 0.0028 -0.0758 33 O23 2pz -0.0385 -0.0667 0.0801 -0.0056 -0.0093 -0.0450 0.6417 -0.4693 -0.0392 0.1009 34 O23 2pz -0.0297 -0.0544 0.0828 -0.0107 -0.0127 -0.0690 0.5244 -0.3782 -0.0365 0.0948 35 O23 2pz 0.0666 -0.2826 -0.0788 0.1318 -0.6049 0.2369 0.3947 -0.1048 -0.0028 0.0771 36 N1 1s -0.0212 0.0597 -0.0525 -0.0365 0.1435 0.0834 -0.0189 -0.0242 -0.0015 0.0207 37 N1 2px 0.0460 -0.1423 0.1223 0.0952 -0.3517 -0.2000 0.0488 0.0668 -0.0056 -0.0624 38 N1 2px 0.0464 -0.1467 0.2434 0.0901 -0.3813 -0.4215 0.0748 0.0724 0.0130 -0.1533 39 N1 2py 0.0797 -0.2464 0.2249 0.1651 -0.6106 -0.3655 0.0840 0.0945 0.0158 -0.1010 40 N1 2py 0.0803 -0.2520 0.2040 0.1476 -0.6190 -0.3289 0.1295 0.1123 0.0095 -0.1356 41 N1 2pz 0.0654 -0.1969 0.1843 0.1115 -0.4957 -0.3010 0.0599 0.0791 0.0019 -0.0842 42 N1 2pz 0.0728 -0.2311 0.2195 0.1553 -0.5606 -0.3644 0.1107 0.1115 0.0108 -0.1507 43 N2 1s -0.0106 0.0291 0.0521 -0.0148 0.0568 -0.1055 -0.0091 0.0248 0.0015 -0.0208 44 N2 2px -0.0459 0.1388 0.2540 -0.0782 0.2778 -0.5253 -0.0468 0.1189 0.0110 -0.1193 45 N2 2px -0.0462 0.1418 0.2967 -0.0672 0.2765 -0.6059 -0.0725 0.1383 0.0148 -0.1953 46 N2 2pz 0.0326 -0.0959 -0.1829 0.0435 -0.1942 0.3763 0.0288 -0.0812 -0.0018 0.0847 47 N2 2pz 0.0363 -0.1125 -0.2180 0.0633 -0.2159 0.4502 0.0531 -0.1152 -0.0110 0.1513 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0235 0.0173 0.0142 0.0084 0.0080 0.0063 0.0054 0.0049 0.0035 0.0034 1 FE 1s 0.2058 -0.0009 -0.1334 -0.0017 0.0002 -0.0756 -0.3805 0.0022 -0.0060 0.1175 2 FE 1s 0.5651 -0.0029 -0.3677 -0.0057 0.0005 -0.2874 -1.3231 0.0074 -0.0222 0.4380 3 FE 1s 0.1464 0.0006 -0.1522 0.0010 0.0002 0.1974 0.3977 -0.0015 0.0079 -0.1699 4 FE 1s -1.8944 0.0022 1.9418 0.0179 -0.0047 0.3019 4.0928 -0.0265 0.1040 -2.0380 5 FE 1s 3.3189 -0.0167 -4.5278 -0.0387 0.0432 -5.2953 4.0599 -0.0390 -0.3230 6.8382 6 FE 1s 0.0706 -0.0007 -0.0769 -0.0023 0.0029 -0.4037 0.5684 -0.0043 -0.0065 0.1444 7 FE 2px -0.0003 -0.0455 0.0000 0.0400 0.0147 -0.0005 -0.0011 -0.1181 0.0478 0.0020 8 FE 2px -0.0022 -0.3768 0.0000 0.3571 0.1342 -0.0044 -0.0104 -1.1393 0.4925 0.0205 9 FE 2px 0.0005 0.1218 0.0001 -0.2506 -0.0830 0.0034 0.0093 1.0667 -0.5521 -0.0233 10 FE 2px 0.0087 1.0059 0.0013 -1.1470 -0.1054 0.0168 0.0163 1.5769 -1.2188 -0.0567 11 FE 2px 0.0002 -0.0217 -0.0015 0.0832 -0.2740 -0.0022 0.0052 0.6108 0.3219 0.0178 12 FE 2pz -0.0062 0.0000 -0.0504 -0.0006 0.0007 -0.0923 0.0865 -0.0007 -0.0014 0.0237 13 FE 2pz -0.0530 0.0001 -0.4194 -0.0052 0.0061 -0.8597 0.8242 -0.0065 -0.0142 0.2503 14 FE 2pz -0.0336 0.0002 0.2756 0.0035 -0.0041 0.6620 -0.7355 0.0062 0.0163 -0.2880 15 FE 2pz 0.4949 0.0016 0.4096 0.0117 -0.0193 2.4517 -3.1753 0.0262 0.0616 -1.3996 16 FE 2pz -0.5854 0.0038 0.8213 0.0094 -0.0111 1.4321 -1.3491 0.0117 0.0555 -1.1701 17 FE 3d0 -0.2712 0.0013 -0.6688 0.0019 -0.0018 0.5319 -0.0258 -0.0017 -0.0010 0.0178 18 FE 3d0 0.2967 -0.0013 1.2739 -0.0057 0.0068 -1.4624 0.1928 0.0035 0.0027 -0.0438 19 FE 3d0 -0.5297 0.0011 0.7488 0.0004 0.0012 -0.3236 0.9149 -0.0087 0.0143 -0.2935 20 FE 3d1+ -0.0015 -0.0402 -0.0028 0.2281 -0.7923 -0.0065 -0.0002 0.0245 -0.1496 -0.0077 21 FE 3d1+ 0.0024 0.1089 0.0066 -0.5958 1.6368 0.0138 -0.0012 -0.3511 0.2641 0.0136 22 FE 3d1+ -0.0028 -0.3989 -0.0041 0.6616 0.0222 -0.0052 0.0004 -0.1314 0.2612 0.0107 23 FE 3d2+ -0.0007 -0.1516 0.0018 -0.7209 -0.2376 0.0027 -0.0008 -0.2608 0.1213 0.0050 24 FE 3d2+ 0.0010 0.1016 -0.0040 1.3927 0.2952 -0.0065 0.0026 0.7540 -0.2132 -0.0081 25 FE 3d2+ 0.0030 0.2212 -0.0008 0.0267 0.1456 0.0042 0.0024 0.1798 -0.0794 -0.0050 26 FE 4f0 -0.0061 -0.0002 0.0182 -0.0017 0.0006 -0.0455 -0.0294 0.0015 0.0016 -0.0225 27 FE 4f1+ -0.0004 -0.0132 0.0002 0.0097 0.0079 0.0003 -0.0001 0.0038 0.0286 -0.0004 28 FE 4f2+ -0.0001 -0.0021 0.0009 -0.0085 -0.0009 0.0045 -0.0034 0.0157 -0.0115 -0.0026 29 FE 4f3+ -0.0030 0.0010 0.0023 -0.0021 -0.0007 -0.0220 -0.0348 0.0061 -0.0027 -0.0111 30 O1 2pz 0.4283 -0.6842 0.0179 -0.1095 0.1420 0.2675 0.2391 0.2970 -0.0190 0.0009 31 O1 2pz -0.1284 0.3921 -0.0197 -0.0258 0.0241 -0.3590 -0.5239 -0.6877 0.1705 0.0383 32 O1 2pz -0.4815 0.1302 0.5194 0.0238 0.1053 0.1341 -0.4066 -0.8393 0.2715 -0.6481 33 O23 2pz 0.8660 0.6757 0.0354 0.1178 -0.1494 0.5286 0.4732 -0.3056 0.0201 0.0036 34 O23 2pz -0.2600 -0.3864 -0.0423 0.0139 -0.0158 -0.7125 -1.0362 0.7049 -0.1781 0.0537 35 O23 2pz -0.9627 -0.1231 1.0320 -0.0217 -0.1096 0.2762 -0.7854 0.8470 -0.1791 -1.3270 36 N1 1s 0.0774 -0.0316 -0.1167 0.0197 0.0152 -0.1040 0.0145 -0.0872 -0.1870 -0.2893 37 N1 2px -0.1748 0.1140 0.1990 -0.0437 0.0709 0.2016 0.0064 0.1583 0.3168 0.4385 38 N1 2px -0.2155 0.0252 0.3187 -0.3825 0.2172 0.2069 0.0178 -0.2010 -0.5111 -1.0179 39 N1 2py -0.3032 0.0972 0.3444 -0.1667 -0.0590 0.3477 0.0109 0.2274 0.5237 0.7578 40 N1 2py -0.3706 0.1874 0.5501 -0.3437 0.3380 0.3571 0.0325 -0.2647 -0.8154 -1.7587 41 N1 2pz -0.2018 0.0911 0.3995 -0.0879 0.0300 0.2114 0.0127 0.2159 0.4242 0.6538 42 N1 2pz -0.3041 0.1793 0.2738 -0.4549 0.2589 0.1791 -0.1335 -0.1688 -0.7349 -1.4394 43 N2 1s 0.0389 0.0312 -0.0586 -0.0212 -0.0135 -0.0521 0.0084 0.0878 0.2066 -0.1299 44 N2 2px 0.1763 0.1393 -0.1995 -0.1721 -0.0098 -0.1995 -0.0023 0.2792 0.6714 -0.3904 45 N2 2px 0.2166 0.1720 -0.3127 -0.4959 0.4066 -0.1947 -0.0195 -0.3344 -1.1035 0.9389 46 N2 2pz -0.1017 -0.0901 0.2003 0.0914 -0.0340 0.1042 0.0033 -0.2179 -0.4689 0.2937 47 N2 2pz -0.1538 -0.1773 0.1326 0.4570 -0.2610 0.0803 -0.0663 0.1748 0.8338 -0.6615 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0020 0.0019 0.0019 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s -0.1502 0.0056 0.4059 -0.0052 -0.0800 -0.0026 -0.7154 0.0603 0.0103 -0.0002 2 FE 1s -0.6127 0.0243 1.7611 -0.0233 -0.3688 -0.0114 -3.5666 0.3056 0.0520 -0.0010 3 FE 1s 0.4357 -0.0222 -1.6054 0.0245 0.4168 0.0103 4.4500 -0.2509 -0.0409 0.0003 4 FE 1s 0.7681 0.0025 0.3220 -0.0133 -0.4340 -0.0016 -7.4780 1.6711 0.3008 -0.0139 5 FE 1s 4.5791 -0.0909 -6.1779 -0.0092 -0.3979 0.0408 -9.8565 -2.6420 -0.5440 -0.0186 6 FE 1s 0.4037 -0.0052 -0.3840 0.0034 -0.0241 0.0024 -1.0585 0.9133 0.1683 -0.0124 7 FE 2px 0.0004 -0.0073 -0.0004 -0.0271 0.0015 -0.0896 0.0001 0.0019 -0.0103 -0.0024 8 FE 2px 0.0050 -0.0854 -0.0046 -0.3163 0.0181 -1.1564 0.0011 0.0245 -0.1312 -0.1163 9 FE 2px -0.0060 0.1280 0.0069 0.4626 -0.0238 1.6734 -0.0019 -0.0632 0.3393 0.2100 10 FE 2px 0.0026 -0.3648 -0.0176 -1.0745 0.0393 -3.4374 0.0074 0.5319 -2.8532 -0.7970 11 FE 2px 0.0009 -0.0361 -0.0007 -0.0530 -0.0021 -0.4678 0.0001 -0.0038 0.0119 -0.3619 12 FE 2pz -0.0596 0.0011 0.0814 -0.0008 0.0036 -0.0004 0.0342 -0.0003 0.0000 0.0000 13 FE 2pz -0.6539 0.0133 0.9901 -0.0103 0.0322 -0.0043 0.5642 -0.1010 -0.0187 0.0021 14 FE 2pz 0.9255 -0.0189 -1.3940 0.0109 -0.0701 0.0069 -1.0757 0.1242 0.0227 -0.0032 15 FE 2pz -2.7280 0.0446 3.4118 0.0108 0.5260 -0.0259 6.9682 -0.0952 -0.0116 0.0086 16 FE 2pz -1.2538 0.0211 1.4931 -0.0017 0.1279 -0.0106 2.9876 -0.5331 -0.0902 0.0183 17 FE 3d0 -0.0419 0.0020 0.1456 0.0027 0.0298 -0.0006 0.2059 0.2129 0.0399 -0.0026 18 FE 3d0 0.2521 -0.0081 -0.5971 -0.0098 -0.1320 0.0032 -1.0777 -0.8446 -0.1587 0.0093 19 FE 3d0 0.6035 -0.0029 -0.2512 0.0102 -0.0615 0.0050 -1.2041 3.4512 0.6480 -0.0333 20 FE 3d1+ 0.0013 0.0082 -0.0014 -0.0425 0.0004 -0.1570 0.0004 0.0072 -0.0285 0.1915 21 FE 3d1+ -0.0031 -0.0035 0.0045 0.1759 -0.0023 0.6388 -0.0019 -0.0448 0.1996 -0.7357 22 FE 3d1+ 0.0073 0.2912 0.0014 0.3356 -0.0342 0.2151 -0.0038 -0.4730 2.7007 3.3658 23 FE 3d2+ -0.0009 0.0125 0.0001 0.0278 -0.0005 0.1325 -0.0001 0.0038 -0.0096 0.1903 24 FE 3d2+ 0.0021 -0.0477 -0.0009 -0.1040 0.0020 -0.4826 0.0010 0.0025 -0.0535 -0.7006 25 FE 3d2+ -0.0002 -0.0328 -0.0016 -0.1175 -0.0006 -0.1387 0.0024 0.1705 -0.7348 2.6904 26 FE 4f0 1.2096 0.0041 0.7038 -0.0004 -0.0722 0.0005 0.1707 -0.0732 -0.0170 0.0015 27 FE 4f1+ 0.0048 1.3996 -0.0171 -0.1644 0.0004 -0.0260 0.0010 0.0167 -0.0886 -0.0476 28 FE 4f2+ 0.0061 -0.1404 0.0002 -1.3511 0.0871 0.3384 -0.0028 -0.0287 0.1634 -0.0125 29 FE 4f3+ 0.0504 0.0108 0.0730 0.0870 1.3987 -0.0114 -0.1188 -0.0931 -0.0147 0.0024 30 O1 2pz -0.0286 -0.0351 0.0767 -0.0552 -0.0014 -0.1119 -0.0102 -0.1198 -0.3444 0.0451 31 O1 2pz 0.0056 0.1102 -0.1060 0.2512 0.0373 0.6001 0.3859 0.2869 1.1736 -0.0708 32 O1 2pz -0.2423 -0.0105 0.3402 0.1029 -0.0307 0.9519 0.7595 0.7203 -0.3836 -0.8661 33 O23 2pz -0.0547 0.0389 0.1556 0.0540 -0.0096 0.1119 -0.0236 -0.4165 0.2461 -0.0405 34 O23 2pz 0.0080 -0.1162 -0.2227 -0.2430 0.1043 -0.6014 0.7826 1.1869 -0.9023 0.0578 35 O23 2pz -0.4758 0.0289 0.6687 -0.1010 -0.0837 -0.9526 1.5147 1.1848 0.7671 0.8541 36 N1 1s 0.0246 -0.0011 -0.0344 0.0019 -0.0095 0.0281 -0.0619 0.0006 -0.0008 0.0059 37 N1 2px -0.0444 -0.0123 0.0895 -0.0401 0.0021 -0.1403 -0.0027 -0.1532 -0.6379 0.4658 38 N1 2px -0.2088 -0.0214 0.4037 -0.0283 0.0031 0.0578 0.0158 0.6150 -0.6287 -0.9873 39 N1 2py -0.0762 -0.0016 0.1558 -0.0066 0.0001 -0.0994 -0.0055 -0.5234 0.2355 -0.5015 40 N1 2py -0.3532 0.0060 0.7008 -0.0534 -0.0143 -0.1833 0.0309 0.8935 0.0057 0.7744 41 N1 2pz -0.0951 0.0034 0.1708 -0.0074 0.0123 -0.0979 0.1274 0.3941 0.4337 0.3394 42 N1 2pz -0.3744 -0.0195 0.4355 -0.1224 -0.0303 -0.2661 0.0291 -0.3210 -0.4582 -0.4747 43 N2 1s 0.0132 0.0008 -0.0166 -0.0009 -0.0053 -0.0278 -0.0308 0.0001 0.0009 -0.0068 44 N2 2px 0.0444 -0.0118 -0.0895 -0.0230 -0.0005 -0.1541 0.0033 0.2649 0.0363 -0.2102 45 N2 2px 0.2061 -0.0181 -0.4070 -0.0621 0.0078 -0.1232 -0.0169 -0.3990 -0.5877 0.1896 46 N2 2pz -0.0478 0.0005 0.0849 0.0066 0.0075 0.0956 0.0638 0.2877 -0.3032 -0.3462 47 N2 2pz -0.1874 0.0281 0.2210 0.1188 -0.0255 0.2615 0.0136 -0.2625 0.3543 0.4781 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0004 0.0003 0.0756 -0.0017 -0.1419 -0.0104 0.0001 -0.0115 0.0001 -0.0151 2 FE 1s -0.0024 0.0019 0.4894 -0.0112 -1.0156 -0.0902 0.0017 0.2455 -0.0014 0.0570 3 FE 1s 0.0031 -0.0029 -0.9284 0.0211 1.5466 -0.0032 -0.0033 -0.4760 0.0029 -0.1358 4 FE 1s -0.0091 0.0101 1.5710 -0.0280 -4.3855 1.4956 0.0102 1.5715 0.0003 -0.9998 5 FE 1s 0.0226 -0.1144 -3.8493 0.0328 36.5934 4.6909 -0.0584 -11.9955 0.0368 2.4794 6 FE 1s -0.0007 -0.0028 0.2956 -0.0045 1.4474 1.6595 -0.0006 -0.4905 0.0012 0.4093 7 FE 2px -0.0116 -0.0018 0.0003 0.0158 0.0001 -0.0002 -0.0213 0.0001 0.0518 0.0012 8 FE 2px 0.3589 -0.0665 -0.0046 -0.2064 -0.0008 0.0007 0.0271 0.0000 0.0051 0.0001 9 FE 2px -0.6736 0.1744 0.0100 0.4777 0.0018 -0.0020 -0.1017 0.0001 0.0541 0.0014 10 FE 2px 3.0455 -1.1214 -0.0551 -2.8237 -0.0103 0.0112 1.0014 -0.0017 -0.3163 -0.0111 11 FE 2px 1.7664 0.2321 -0.0184 -0.9376 -0.0014 0.0101 -0.6558 0.0005 -0.6872 0.0018 12 FE 2pz 0.0000 -0.0001 0.0089 -0.0002 0.0365 0.0515 0.0001 -0.0152 -0.0002 0.0807 13 FE 2pz -0.0002 0.0004 -0.1521 0.0030 -0.1718 -0.1917 -0.0001 -0.0236 0.0002 0.0166 14 FE 2pz 0.0003 -0.0009 0.3945 -0.0084 0.3428 0.4937 0.0006 0.0513 -0.0006 0.0635 15 FE 2pz 0.0019 0.0017 -3.5135 0.0733 -0.8910 -5.5966 -0.0092 -0.5884 -0.0065 0.7070 16 FE 2pz -0.0045 0.0221 0.0335 0.0036 -8.0742 -3.3005 0.0101 2.2890 -0.0079 -0.8500 17 FE 3d0 -0.0002 0.0004 -0.0159 0.0012 -0.0490 0.0994 0.0000 -0.0158 0.0001 -0.0085 18 FE 3d0 0.0010 -0.0021 0.2642 -0.0096 0.2989 -0.3921 0.0003 0.0568 -0.0011 0.1234 19 FE 3d0 -0.0095 0.0225 0.8960 0.0081 -5.2773 6.7768 0.0144 1.9476 0.0236 -4.0228 20 FE 3d1+ -0.1019 0.0283 -0.0008 -0.0531 0.0003 0.0004 -0.0286 0.0000 -0.0069 0.0000 21 FE 3d1+ 0.4863 -0.1149 0.0061 0.3696 -0.0010 -0.0024 0.1304 0.0000 0.1240 0.0007 22 FE 3d1+ -1.8779 3.5111 -0.0152 -0.4175 0.0164 0.0003 -1.0539 -0.0019 -1.8481 -0.0016 23 FE 3d2+ 0.1094 0.0885 -0.0019 -0.0705 0.0004 -0.0001 0.0224 0.0000 0.0046 0.0000 24 FE 3d2+ -0.4818 -0.4705 0.0087 0.3310 -0.0015 0.0002 -0.1106 0.0003 0.0222 -0.0002 25 FE 3d2+ 1.1206 2.3435 -0.0778 -3.5887 0.0064 0.0108 0.5234 -0.0055 -2.5232 -0.0132 26 FE 4f0 0.0005 -0.0008 0.0243 -0.0009 0.0006 -0.0388 0.0010 -0.0066 0.0011 0.0091 27 FE 4f1+ 0.0121 -0.0294 -0.0012 -0.0299 0.0004 0.0000 0.0186 -0.0006 -0.0194 -0.0004 28 FE 4f2+ 0.0186 0.0576 0.0015 0.0616 0.0005 0.0012 -0.0184 0.0005 -0.0120 0.0007 29 FE 4f3+ -0.0015 0.0011 0.0675 -0.0025 -0.0039 0.0285 -0.0003 0.0024 -0.0011 -0.0149 30 O1 2pz -0.2030 -0.1494 0.1973 -0.1727 -0.0916 0.0495 0.0221 0.0205 -0.0365 0.0231 31 O1 2pz 0.4774 0.5840 -0.7482 0.7522 0.3798 -0.1746 -0.1329 -0.1371 0.2036 -0.1910 32 O1 2pz -2.3302 -1.8504 1.5903 1.1489 -4.4802 2.0692 -0.0979 1.6065 0.6691 -0.7486 33 O23 2pz 0.2031 0.1499 0.4021 0.1592 -0.1819 0.0965 -0.0212 0.0413 0.0359 0.0479 34 O23 2pz -0.4777 -0.5865 -1.5321 -0.7003 0.7524 -0.3396 0.1287 -0.2754 -0.1981 -0.3929 35 O23 2pz 2.3218 1.9008 3.0966 -1.2155 -8.9477 4.1544 0.1283 3.2078 -0.6693 -1.4884 36 N1 1s -0.0761 0.0353 0.0101 0.0735 0.3688 0.1913 1.1601 1.5920 0.0920 0.1602 37 N1 2px 0.1643 0.4090 -0.3159 1.1626 0.0020 0.1249 -0.0786 0.0942 -0.8530 0.2451 38 N1 2px 0.7937 -0.7373 -0.1566 1.5860 -1.1239 0.4836 0.3853 0.2295 2.6638 -0.8893 39 N1 2py -0.3158 0.3422 -0.6089 -0.5948 -0.0032 0.2179 0.1032 0.1671 0.7243 0.4463 40 N1 2py -0.1787 1.0107 -0.3684 -1.5104 -1.9364 0.8521 0.0985 0.3869 -2.1252 -1.5976 41 N1 2pz 0.1119 -0.5901 0.7441 -0.0044 0.4393 -0.5150 0.2346 0.2130 -0.3394 -0.8132 42 N1 2pz 0.2424 -1.1608 1.1420 0.1732 -0.2274 -1.3667 -0.0393 -0.0920 0.9917 3.0044 43 N2 1s 0.0761 -0.0363 0.0036 -0.0734 0.1829 0.0970 -1.1528 0.8012 -0.0974 0.0804 44 N2 2px -0.1906 0.5017 0.3438 0.0447 0.0029 -0.1259 0.0492 -0.0959 0.2056 -0.2560 45 N2 2px 0.2471 0.4952 0.1819 -0.5396 1.1205 -0.4903 0.2741 -0.2268 -0.5230 0.9149 46 N2 2pz -0.1116 0.5896 0.3718 -0.0213 0.2209 -0.2588 -0.2342 0.1083 0.3474 -0.4083 47 N2 2pz -0.2382 1.1616 0.5634 -0.2162 -0.1069 -0.6823 0.0387 -0.0490 -1.0235 1.5065 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0003 -0.0322 0.0003 -0.0007 2.4375 -0.0269 0.1142 2 FE 1s -0.0008 -0.0751 0.0008 -0.0012 2.5268 -0.0374 0.1515 3 FE 1s 0.0019 0.1197 -0.0014 0.0018 -1.6189 0.0520 -0.1427 4 FE 1s 0.0043 -0.3860 0.0028 -0.0002 1.5490 0.7132 0.8649 5 FE 1s -0.0056 -2.8047 0.0410 -0.0932 -1.9743 -16.2040 -14.5293 6 FE 1s -0.0007 -0.2543 0.0068 -0.0180 0.4065 -1.6198 -9.9667 7 FE 2px 0.1871 0.0101 1.6713 0.5398 0.0001 -0.0003 0.0000 8 FE 2px 0.0538 0.0069 1.1550 0.3830 0.0001 -0.0004 0.0000 9 FE 2px 0.1138 -0.0040 -0.7025 -0.2544 -0.0001 0.0005 0.0000 10 FE 2px -0.9428 0.0023 0.7861 0.5981 0.0004 -0.0026 -0.0003 11 FE 2px -0.2404 -0.0506 -1.5573 5.7339 0.0012 -0.0178 -0.0056 12 FE 2pz -0.0008 1.7615 -0.0144 0.0117 0.0114 0.0744 0.0087 13 FE 2pz -0.0002 1.2118 -0.0100 0.0084 -0.0073 0.0642 0.0079 14 FE 2pz -0.0005 -0.7382 0.0064 -0.0059 0.0523 -0.0694 -0.0124 15 FE 2pz -0.0035 1.3249 -0.0140 0.0173 -0.7644 0.2929 0.2068 16 FE 2pz 0.0028 0.7323 -0.0158 0.0416 0.1437 7.9848 8.0409 17 FE 3d0 0.0001 0.0071 -0.0001 0.0001 -0.0186 0.0000 -0.0030 18 FE 3d0 -0.0013 -0.0803 0.0009 -0.0010 0.1100 -0.0022 0.0134 19 FE 3d0 0.0265 -0.2026 0.0015 -0.0015 0.5481 0.0824 0.3907 20 FE 3d1+ -0.0030 0.0000 0.0027 0.0029 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0257 0.0000 -0.0186 -0.0221 0.0000 0.0003 -0.0001 22 FE 3d1+ 1.4840 0.0087 -0.0421 -1.2962 -0.0006 0.0043 0.0014 23 FE 3d2+ 0.0111 0.0001 0.0047 -0.0115 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0899 -0.0005 -0.0183 0.0474 0.0000 0.0000 0.0000 25 FE 3d2+ 0.3674 -0.0074 -0.0650 1.0866 0.0003 -0.0049 -0.0009 26 FE 4f0 0.0003 0.0102 -0.0001 0.0000 -0.0053 0.0026 -0.0005 27 FE 4f1+ 0.0056 0.0001 0.0049 -0.0038 0.0000 0.0002 0.0000 28 FE 4f2+ 0.0067 -0.0001 -0.0087 0.0110 0.0000 -0.0001 0.0000 29 FE 4f3+ -0.0003 -0.0030 0.0002 0.0002 0.0035 0.0035 0.0019 30 O1 2pz -0.0431 0.0054 0.0060 -0.0036 0.0077 -0.0078 0.0016 31 O1 2pz 0.3095 0.0210 -0.1084 0.0059 -0.0944 0.0626 -0.0091 32 O1 2pz -0.9462 0.1372 0.2924 -1.4314 0.3083 0.2606 0.5652 33 O23 2pz 0.0424 0.0107 -0.0059 0.0032 0.0154 -0.0151 0.0030 34 O23 2pz -0.3043 0.0447 0.1065 -0.0026 -0.1885 0.1233 -0.0178 35 O23 2pz 0.9574 0.2393 -0.2942 1.4347 0.6170 0.5092 1.1265 36 N1 1s -0.1691 -0.0590 -0.0683 0.3002 0.0449 0.2817 0.0215 37 N1 2px -0.7359 -0.0004 0.0436 0.1514 0.0048 0.0287 -0.0257 38 N1 2px 1.4778 0.1026 -0.0432 -0.7499 0.0841 -0.1277 0.1561 39 N1 2py -0.0452 -0.0003 -0.0156 0.0528 0.0082 0.0500 -0.0438 40 N1 2py 0.1936 0.1743 0.2106 -0.3453 0.1464 -0.2258 0.2693 41 N1 2pz 0.4744 0.0441 -0.0503 0.0654 -0.0045 0.1670 0.0379 42 N1 2pz -1.2809 -0.0154 0.3277 -0.4808 0.1213 -1.0774 -0.4163 43 N2 1s 0.1672 -0.0255 0.0690 -0.2998 0.0223 0.1425 0.0111 44 N2 2px -0.4028 -0.0011 0.0080 0.1223 -0.0047 -0.0292 0.0253 45 N2 2px 0.8889 -0.0920 0.1646 -0.6788 -0.0847 0.1322 -0.1546 46 N2 2pz -0.4672 0.0232 0.0487 -0.0624 -0.0022 0.0841 0.0189 47 N2 2pz 1.2501 -0.0159 -0.3232 0.4706 0.0606 -0.5415 -0.2086 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9897 1.9850 1.9726 1.0014 1.0013 0.0173 0.0075 0.0069 0.0048 0.0035 1 FE 2py 0.1304 -0.0869 0.0291 -0.0003 -0.0023 0.0460 -0.0481 -0.0279 -0.1125 0.0475 2 FE 2py 0.8608 -0.5823 0.2002 -0.0022 -0.0165 0.3810 -0.4355 -0.2592 -1.0927 0.4899 3 FE 2py 0.4458 -0.3235 0.0774 0.0060 0.0079 -0.1240 0.3304 0.1900 1.0385 -0.5501 4 FE 2py 0.0259 0.0057 -0.2060 0.0276 0.0805 -1.0132 1.2869 0.4294 1.4091 -1.2118 5 FE 2py 0.1975 0.3840 0.0768 -0.0421 -0.0893 0.0169 -0.1089 0.2884 0.6329 0.3292 6 FE 3d2- 0.0092 0.0374 0.1097 -0.6558 1.0881 -0.1419 -0.5977 -0.3787 0.3458 -0.1210 7 FE 3d2- 0.0243 0.0597 0.0759 -0.1840 0.2741 0.0963 1.2013 0.5851 -0.9339 0.2132 8 FE 3d2- -0.0245 -0.0407 0.0462 0.0102 -0.0273 0.2141 -0.0481 0.0808 -0.1497 0.0740 9 FE 3d1- 0.0246 0.0666 0.1099 1.0854 0.6713 0.0079 -0.3911 0.7083 0.0295 -0.1479 10 FE 3d1- 0.0425 0.0924 0.0808 0.2922 0.1639 -0.0515 0.9095 -1.4994 -0.3720 0.2610 11 FE 3d1- 0.1833 0.3645 0.1571 -0.0929 -0.1706 0.4006 -0.6128 -0.1382 -0.0980 0.2610 12 FE 4f3- -0.0003 0.0010 0.0001 -0.0001 -0.0002 0.0014 -0.0027 -0.0014 -0.0048 0.0044 13 FE 4f2- 0.0012 0.0008 -0.0026 0.0000 0.0008 -0.0020 -0.0086 -0.0035 -0.0160 0.0116 14 FE 4f1- -0.0022 0.0013 0.0003 0.0000 -0.0003 0.0143 -0.0106 -0.0132 -0.0018 0.0337 15 O23 2pz -0.1388 -0.0781 0.7928 -0.0260 -0.1792 -1.1885 -0.2918 0.1246 -0.5002 0.0311 16 O23 2pz -0.1435 -0.1191 0.6386 -0.0236 -0.1666 0.6743 0.0721 0.1378 1.2026 -0.2949 17 O23 2pz 0.1387 0.2951 0.1683 -0.0598 -0.1073 0.2108 0.1905 0.2968 1.3940 -0.4063 18 N1 1s 0.0906 0.1707 0.0432 -0.0149 -0.0317 0.0550 -0.0440 -0.0384 -0.1469 -0.3474 19 N1 2px -0.2243 -0.4306 -0.0983 0.0359 0.0934 -0.0996 0.1811 0.0923 0.2044 0.5591 20 N1 2px -0.2033 -0.3940 -0.1160 0.0525 0.1176 -0.1727 0.3979 -0.2632 -0.3098 -0.8998 21 N1 2py -0.3806 -0.7340 -0.1823 0.0743 0.1588 -0.2259 0.2898 0.0551 0.3872 0.9825 22 N1 2py -0.4773 -0.9144 -0.2092 0.1220 0.2685 -0.2162 0.8572 -0.4451 -0.5907 -1.5971 23 N1 2pz -0.3182 -0.6114 -0.1419 0.0659 0.1268 -0.1565 0.2149 -0.0080 0.3483 0.7882 24 N1 2pz -0.3787 -0.7327 -0.1988 0.1058 0.2239 -0.2917 0.8409 -0.2890 -0.3752 -1.3912 25 N2 2py 0.0039 0.0057 -0.0060 0.0061 -0.0015 -0.0266 -0.0117 -0.0524 0.0165 0.0073 26 N2 2py -0.0630 -0.1165 -0.0041 0.0156 0.0325 0.0423 0.0839 0.0049 -0.0287 -0.0203 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0071 -0.0272 0.0000 -0.0891 0.0104 0.0025 -0.0001 0.0115 -0.0023 -0.0156 2 FE 2py -0.0843 -0.3175 0.0012 -1.1521 0.1343 0.1161 -0.0003 -0.3617 -0.0582 0.2070 3 FE 2py 0.1224 0.4644 -0.0034 1.6690 -0.3460 -0.2061 0.0019 0.6789 0.1569 -0.4804 4 FE 2py -0.3152 -1.0781 0.0204 -3.4437 2.9092 0.7308 -0.0239 -3.0675 -1.0387 2.8497 5 FE 2py -0.0293 -0.0548 0.0199 -0.4856 -0.0510 0.3498 0.0030 -1.7610 0.3003 0.8876 6 FE 3d2- -0.0113 -0.0290 0.0011 -0.1397 -0.0081 0.1783 0.0010 0.1079 -0.0834 -0.0634 7 FE 3d2- 0.0417 0.1075 -0.0030 0.5041 -0.0572 -0.6762 -0.0029 -0.4801 0.4569 0.3032 8 FE 3d2- 0.0292 0.1134 -0.0130 0.1261 -0.7003 2.7900 0.0277 1.1677 -2.3802 -3.4880 9 FE 3d1- 0.0115 -0.0426 0.0023 -0.1614 0.0138 -0.1849 -0.0017 0.0979 0.0275 0.0483 10 FE 3d1- -0.0150 0.1766 -0.0077 0.6534 -0.1553 0.7331 0.0081 -0.4699 -0.1147 -0.3557 11 FE 3d1- 0.2814 0.3361 0.0360 0.2410 -2.8070 -3.3899 0.0028 1.8337 3.4672 0.2979 12 FE 4f3- -0.0120 -0.0945 1.4089 0.0358 0.0034 0.0020 0.0530 0.0019 -0.0039 -0.0007 13 FE 4f2- 0.1417 1.3502 0.0998 -0.3394 0.1617 -0.0169 -0.0018 0.0183 -0.0575 0.0630 14 FE 4f1- 1.4001 -0.1628 0.0009 -0.0151 0.0879 0.0454 -0.0001 -0.0121 -0.0286 0.0320 15 O23 2pz 0.0579 0.0957 0.0026 0.2005 -0.5432 0.0958 0.0070 -0.3475 0.2561 -0.3023 16 O23 2pz -0.1743 -0.4328 -0.0057 -1.0656 1.8832 -0.1780 -0.0236 0.8108 -0.9909 1.3112 17 O23 2pz 0.0520 -0.1764 0.0618 -1.6266 -0.9315 -1.5348 0.0025 -4.0693 3.2897 1.8810 18 N1 1s -0.0015 0.0027 -0.0015 0.0511 0.0079 -0.0093 0.0004 0.1279 0.0546 -0.1237 19 N1 2px -0.0042 -0.0056 0.0084 -0.0978 -0.3285 0.5041 -0.9733 0.3135 0.3713 0.6046 20 N1 2px 0.0018 -0.0583 0.0758 -0.1672 0.1464 -0.8179 -0.9678 0.1578 1.0192 1.4944 21 N1 2py -0.0171 -0.0456 -0.0005 -0.2538 0.2303 0.0989 0.5626 0.2067 0.7948 -0.4737 22 N1 2py -0.0189 -0.0875 -0.0361 -0.1343 0.9529 0.0508 0.5460 -0.5864 0.4079 0.1785 23 N1 2pz 0.0013 -0.0124 0.0040 -0.1642 -0.6307 -0.5597 0.0039 -0.2053 -1.0287 -0.0031 24 N1 2pz -0.0373 -0.2108 -0.0106 -0.4513 0.7089 0.8566 0.0009 -0.4033 -2.0131 -0.2817 25 N2 2py -0.0048 -0.0183 0.0034 -0.0416 0.3827 -0.3760 -0.5713 -0.1714 0.0737 -0.7585 26 N2 2py -0.0109 -0.0010 0.0318 0.0812 0.3300 0.7449 -0.5505 -0.4318 -0.6781 -1.2099 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0000 -0.0203 0.0517 -0.1872 1.7468 0.1831 2 FE 2py 0.0002 0.0258 0.0053 -0.0544 1.2092 0.1369 3 FE 2py -0.0008 -0.0975 0.0532 -0.1127 -0.7397 -0.1054 4 FE 2py 0.0043 0.9736 -0.3047 0.9396 0.8898 0.4355 5 FE 2py 0.0108 -0.5471 -0.6589 0.3015 -0.3344 5.9453 6 FE 3d2- 0.0000 -0.0202 -0.0012 0.0119 -0.0018 0.0085 7 FE 3d2- -0.0003 0.1041 -0.0300 -0.0924 0.0067 -0.0400 8 FE 3d2- -0.0080 -0.5361 2.5137 0.3720 -0.1579 -1.0924 9 FE 3d1- 0.0002 -0.0256 -0.0101 0.0032 0.0038 -0.0016 10 FE 3d1- -0.0013 0.1212 0.1310 -0.0261 -0.0244 -0.0071 11 FE 3d1- 0.0032 -1.0385 -1.8580 -1.5049 -0.3094 -1.2639 12 FE 4f3- -0.0439 0.0003 0.0009 0.0015 0.0001 -0.0016 13 FE 4f2- 0.0002 0.0171 0.0124 0.0075 0.0062 -0.0119 14 FE 4f1- -0.0002 0.0177 -0.0193 -0.0042 0.0039 -0.0044 15 O23 2pz -0.0008 -0.0355 0.0607 -0.0732 -0.0084 0.0053 16 O23 2pz 0.0032 0.2170 -0.3439 0.5281 0.1796 -0.0414 17 O23 2pz 0.0061 0.2455 -1.1396 -1.6203 0.0182 2.5326 18 N1 1s -0.0087 2.0105 0.1637 0.3047 -0.0041 0.4897 19 N1 2px -1.0996 0.1008 0.7249 0.0471 -0.0034 0.0497 20 N1 2px 1.5260 0.0904 -2.1300 -0.2015 0.1323 -0.3681 21 N1 2py 0.6330 0.0466 -0.0169 0.7878 0.0712 0.1873 22 N1 2py -0.8805 0.4644 0.2016 -1.6984 -0.0443 -1.1421 23 N1 2pz 0.0007 0.4112 -0.5909 -0.8134 -0.0614 0.1279 24 N1 2pz -0.0044 -0.1070 1.7436 2.1780 0.3811 -0.9264 25 N2 2py -0.6341 -0.0712 -0.6392 0.3516 0.0382 0.0521 26 N2 2py 0.8739 0.1652 1.9501 -0.6724 -0.1361 -0.2553 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4851 0.4787 0.9602 1.8232 3.6487 0.1252 0.0625 2px 4.2626 0.0000 0.0000 1.5163 3.6258 1.1530 2.4010 2pz 4.7516 0.0000 0.0000 1.6709 3.3365 2.4520 1.2234 3d0 2.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2663 0.0000 0.0000 1.9165 3.2362 3.5843 -0.0339 3d2- 2.1459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8195 0.4787 0.9602 6.9269 13.8473 7.3146 3.6529 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic -0.01140603 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total -0.01253986 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.41943947 0.00000000 0.00000000 -214.44100270 0.00000000 -453.73902299 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.37331048 0.00000000 0.00000000 -30.40323112 0.00000000 3.05877538 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.67057337 0.00000000 0.00000000 119.63822853 0.00000000 -239.30880190 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.70108261 0.00000000 0.00000000 -16.74596357 0.00000000 33.44704618 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00042082 -0.00022819 0.00025343 -0.00025912 0.00018694 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM 0.00125687 -0.00128929 0.00124839 -0.00127965 -0.00006368 ATVX -0.00015459 0.00018622 -0.00004529 0.00017292 0.00015926 AIVX 0.00013972 -0.00011994 0.00010261 -0.00010426 0.00001813 VJAIP 0.00000000 0.00000000 -0.00001106 0.00000000 -0.00001106 VJAIM 0.00000000 0.00000000 0.00001158 0.00000000 0.00001158 BVATP 0.00009119 -0.00010887 0.00009484 -0.00011169 -0.00003453 BVATM -0.00023755 0.00023381 -0.00023744 0.00023409 -0.00000710 BJATP 0.00000000 0.00000000 -0.00000510 0.00000000 -0.00000510 BJATM 0.00000000 0.00000000 -0.00002861 0.00000000 -0.00002861 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00151646 -0.00132627 0.00138334 -0.00134772 0.00022581 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00031374 -0.00013692 0.00002789 -0.00000764 0.00019707 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM 0.00130454 -0.00134401 0.00129519 -0.00131421 -0.00005849 ATVX -0.00020551 0.00021997 -0.00010906 0.00019542 0.00010082 AIVX 0.00014363 -0.00010348 0.00009033 -0.00013186 -0.00000139 VJAIP 0.00000000 0.00000000 -0.00003768 0.00000000 -0.00003768 VJAIM 0.00000000 0.00000000 0.00000665 0.00000000 0.00000665 BVATP 0.00010093 -0.00011106 0.00010289 -0.00011316 -0.00002041 BVATM -0.00025011 0.00024873 -0.00024726 0.00024499 -0.00000364 BJATP 0.00000000 0.00000000 0.00000479 0.00000000 0.00000479 BJATM 0.00000000 0.00000000 -0.00000933 0.00000000 -0.00000933 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00140722 -0.00122678 0.00112441 -0.00112646 0.00017838 ******************************************************************************** Single-state initialization phase begins for state 3 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6848 -3.1253 -3.1121 -1.5559 -1.5305 -0.9730 -0.9112 -0.8263 -0.8017 -0.7515 1 FE 1s 0.6127 -0.0011 -0.0001 -0.0385 -0.0100 -0.0808 0.0085 -0.0532 0.0043 -0.0009 2 FE 1s 1.0858 -0.0029 -0.0005 -0.0800 -0.0207 -0.1735 0.0181 -0.0960 0.0079 -0.0016 3 FE 1s 0.7221 0.0011 0.0008 -0.0650 -0.0171 -0.1417 0.0164 -0.1651 0.0135 -0.0033 4 FE 1s 0.0236 0.0008 0.0002 0.1678 0.0437 0.2405 -0.0250 0.0369 -0.0034 -0.0013 5 FE 1s -0.0082 -0.0021 -0.0007 -0.0133 -0.0031 -0.0563 0.0049 0.0263 -0.0020 0.0015 6 FE 1s 0.0007 0.0000 0.0000 -0.0039 -0.0010 0.0116 -0.0017 0.0469 -0.0038 0.0011 7 FE 2px -0.0001 -0.0383 0.1531 0.0024 -0.0088 0.0012 0.0124 -0.0009 -0.0117 0.0054 8 FE 2px -0.0004 -0.2543 1.0154 0.0165 -0.0613 0.0083 0.0882 -0.0066 -0.0838 0.0385 9 FE 2px -0.0002 -0.1340 0.5351 0.0051 -0.0192 0.0027 0.0287 -0.0061 -0.0640 0.0531 10 FE 2px 0.0000 -0.0015 0.0048 -0.0119 0.0452 -0.0059 -0.0682 0.0092 0.1071 -0.0663 11 FE 2px 0.0002 0.0000 0.0002 0.0008 -0.0027 0.0004 0.0036 0.0230 0.2101 -0.2221 12 FE 2pz -0.0001 -0.1525 -0.0382 0.0097 0.0025 0.0152 -0.0013 -0.0166 0.0013 -0.0005 13 FE 2pz -0.0005 -1.0108 -0.2531 0.0677 0.0176 0.1084 -0.0094 -0.1186 0.0096 -0.0035 14 FE 2pz 0.0005 -0.5379 -0.1348 0.0269 0.0070 0.0313 -0.0019 -0.1046 0.0088 -0.0027 15 FE 2pz -0.0007 -0.0043 -0.0008 -0.0634 -0.0168 -0.0440 0.0017 0.2912 -0.0241 0.0077 16 FE 2pz 0.0009 0.0022 0.0006 0.0103 0.0027 0.0426 -0.0065 0.1801 -0.0153 0.0039 17 FE 3d0 0.0010 0.0002 0.0000 0.0066 0.0020 0.0609 -0.0071 -0.0106 -0.0013 -0.0014 18 FE 3d0 0.0014 0.0034 0.0009 0.0069 0.0020 0.0402 -0.0047 0.0113 -0.0020 -0.0002 19 FE 3d0 0.0001 -0.0078 -0.0023 0.0110 0.0030 0.0029 -0.0013 0.0256 -0.0021 0.0004 20 FE 3d1+ 0.0002 -0.0005 0.0026 0.0099 -0.0364 0.0143 0.1547 0.0089 0.0498 -0.1004 21 FE 3d1+ 0.0001 -0.0002 0.0011 0.0084 -0.0313 0.0069 0.0778 0.0088 0.0609 -0.0988 22 FE 3d1+ 0.0001 -0.0003 0.0015 -0.0004 0.0009 0.0026 0.0327 0.0152 0.1344 -0.1497 23 FE 3d2+ -0.0001 0.0000 -0.0003 -0.0058 0.0225 -0.0048 -0.0564 -0.0096 -0.1186 -0.0475 24 FE 3d2+ 0.0006 0.0000 -0.0005 -0.0050 0.0175 -0.0030 -0.0239 -0.0087 -0.0941 -0.0139 25 FE 3d2+ -0.0004 -0.0004 0.0014 -0.0020 0.0075 -0.0050 -0.0501 -0.0185 -0.1632 0.1512 26 FE 4f0 -0.0003 -0.0009 -0.0002 0.0010 0.0002 0.0001 0.0001 -0.0009 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0002 0.0009 -0.0003 0.0011 -0.0004 -0.0035 -0.0006 0.0004 -0.0001 28 FE 4f2+ 0.0000 -0.0002 -0.0005 0.0004 -0.0017 0.0003 0.0022 0.0009 0.0012 0.0039 29 FE 4f3+ 0.0000 0.0002 0.0004 0.0012 0.0003 0.0007 -0.0001 -0.0010 0.0001 0.0001 30 H1 1s 0.0003 0.0005 0.0000 0.0387 0.1128 -0.1077 0.1998 0.0264 0.0044 0.0471 31 H1 1s -0.0004 0.0011 -0.0002 -0.0028 0.0121 -0.0400 0.0851 0.0580 0.0822 -0.0523 32 H2 1s 0.0003 0.0009 0.0003 0.1520 -0.0619 -0.2717 -0.1643 0.0474 -0.0098 -0.0442 33 H2 1s -0.0012 0.0017 0.0009 0.0030 -0.0116 -0.1037 -0.0727 0.0871 -0.0938 0.0566 34 O1 1s -0.0005 -0.0019 -0.0043 -0.1504 -0.4126 -0.0006 0.0531 0.0288 0.0235 0.0117 35 O1 1s -0.0002 0.0028 0.0070 0.1705 0.4839 0.0079 -0.0928 -0.0276 0.0132 -0.1066 36 O1 2px -0.0004 -0.0022 -0.0045 0.0052 0.0334 -0.2243 0.4166 0.0654 0.0188 0.0855 37 O1 2px -0.0001 -0.0036 -0.0035 0.0041 0.0053 -0.1800 0.3460 0.0260 -0.0140 0.1001 38 O1 2px 0.0016 -0.0006 -0.0004 0.0189 0.0181 -0.0093 0.0586 -0.0371 -0.1011 0.1081 39 O23 1s -0.0013 -0.0070 0.0023 -0.5774 0.2209 -0.0157 -0.0511 0.0493 -0.0298 -0.0093 40 O23 1s 0.0001 0.0095 -0.0035 0.6669 -0.2636 0.0430 0.0885 -0.0625 -0.0064 0.1042 41 O23 2px 0.0007 0.0033 0.0002 -0.0173 0.0170 0.2753 0.0681 -0.0359 0.4605 0.5742 42 O23 2px 0.0005 0.0035 0.0028 -0.0051 0.0022 0.2226 0.0626 -0.0088 0.3468 0.5121 43 O23 2px -0.0019 0.0006 0.0004 -0.0242 0.0019 0.0147 0.0017 0.0030 -0.1846 0.3373 44 O23 2py 0.0012 0.0065 -0.0025 -0.0260 0.0164 0.4947 0.3563 -0.1128 -0.2286 -0.2406 45 O23 2py 0.0007 0.0078 -0.0016 -0.0075 -0.0004 0.3990 0.2935 -0.0526 -0.2107 -0.1840 46 O23 2py -0.0027 0.0011 -0.0001 -0.0408 0.0000 0.0313 0.0605 0.0478 -0.0173 -0.0670 47 N1 1s 0.0021 -0.0026 0.0010 0.0041 0.0002 0.0260 0.0054 0.1605 0.0692 -0.0720 48 N1 2px 0.0000 0.0018 -0.0004 -0.0063 -0.0001 -0.0591 -0.0133 -0.3847 -0.1722 0.1717 49 N1 2px -0.0010 0.0016 -0.0029 0.0000 -0.0145 -0.0419 -0.0074 -0.3340 -0.2999 0.2993 50 N1 2py 0.0000 0.0032 -0.0010 -0.0104 -0.0022 -0.1023 -0.0230 -0.6670 -0.3080 0.3181 51 N1 2py -0.0018 0.0018 -0.0008 -0.0074 0.0023 -0.0748 -0.0333 -0.5581 -0.3354 0.3218 52 N1 2pz 0.0000 0.0024 -0.0009 -0.0092 -0.0019 -0.0836 -0.0176 -0.5346 -0.2595 0.2549 53 N1 2pz -0.0021 0.0064 0.0000 -0.0055 -0.0021 -0.0825 -0.0202 -0.6575 -0.2647 0.2926 54 N2 1s 0.0010 -0.0007 -0.0018 0.0017 0.0015 0.0116 -0.0121 0.0670 -0.0881 0.0775 55 N2 2px -0.0004 -0.0011 -0.0024 0.0053 0.0032 0.0524 -0.0578 0.3186 -0.4433 0.3879 56 N2 2px 0.0004 -0.0003 -0.0028 0.0043 -0.0018 0.0362 -0.0564 0.2472 -0.5154 0.4510 57 N2 2pz 0.0003 0.0007 0.0017 -0.0042 -0.0020 -0.0373 0.0395 -0.2191 0.3218 -0.2731 58 N2 2pz -0.0007 0.0027 0.0026 -0.0029 -0.0007 -0.0364 0.0445 -0.2773 0.3424 -0.3152 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0619 -0.9455 -1.0237 -0.1873 -0.1547 -0.1428 -0.0898 -0.0709 -0.0414 -0.0123 1 FE 1s 0.0006 0.0002 0.0003 -0.0357 -0.0006 0.0163 -0.0546 0.0017 -0.0005 0.0027 2 FE 1s 0.0017 0.0006 0.0008 -0.0841 -0.0009 0.0276 -0.1241 0.0040 -0.0015 0.0069 3 FE 1s 0.0001 -0.0002 0.0000 -0.0597 -0.0024 0.0667 -0.1143 0.0033 0.0004 0.0016 4 FE 1s 0.0428 -0.0025 0.0069 0.5416 0.0094 -0.1300 1.0567 -0.0090 0.0006 -1.1816 5 FE 1s -0.0086 0.0009 -0.0013 0.0579 -0.0186 0.7987 2.5946 -0.0753 0.0675 -0.2925 6 FE 1s -0.0025 0.0000 -0.0005 0.9368 0.0009 -0.4341 -1.7750 0.0387 -0.0283 0.3787 7 FE 2px -0.0003 -0.0023 0.0018 0.0001 0.0055 0.0001 0.0002 0.0048 0.0018 0.0005 8 FE 2px -0.0024 -0.0171 0.0131 0.0006 0.0402 0.0008 0.0014 0.0352 0.0131 0.0040 9 FE 2px -0.0002 0.0127 0.0016 0.0000 -0.0186 -0.0010 0.0008 0.0275 0.0143 0.0022 10 FE 2px 0.0029 -0.0108 -0.0182 -0.0012 0.5458 0.0310 -0.0339 -1.0342 0.1464 -0.0358 11 FE 2px -0.0022 -0.0778 0.0076 -0.0028 -1.8969 -0.0829 0.0569 1.4086 -0.7414 0.1215 12 FE 2pz 0.0006 0.0000 0.0001 0.0004 0.0003 -0.0054 0.0034 0.0001 0.0001 -0.0100 13 FE 2pz 0.0041 0.0002 0.0009 0.0027 0.0022 -0.0392 0.0248 0.0004 0.0009 -0.0728 14 FE 2pz 0.0028 0.0001 0.0004 0.0470 -0.0006 0.0202 0.0714 -0.0020 0.0018 -0.0279 15 FE 2pz -0.0170 0.0003 -0.0032 -0.4335 0.0113 -0.4519 -0.7120 0.0069 -0.0264 1.0957 16 FE 2pz 0.0137 -0.0003 0.0023 0.4314 -0.0841 2.3153 0.5333 0.0268 0.0638 -3.0640 17 FE 3d0 1.2099 -0.0189 0.2015 -0.0195 0.0008 -0.0270 -0.0285 0.0004 0.0036 -0.1059 18 FE 3d0 0.3543 -0.0048 0.0600 -0.0161 0.0001 -0.0057 -0.0282 0.0011 0.0015 -0.1283 19 FE 3d0 0.0126 0.0000 0.0026 0.0996 0.0119 -0.3584 0.3628 -0.0194 -0.0217 1.4600 20 FE 3d1+ 0.1354 1.0296 -0.7137 -0.0011 0.0096 0.0009 -0.0031 -0.0393 0.0885 0.0039 21 FE 3d1+ 0.0378 0.2738 -0.2012 0.0011 -0.0325 -0.0020 0.0030 0.0486 0.0253 0.0034 22 FE 3d1+ -0.0050 -0.0970 0.0213 0.0035 0.2561 0.0085 0.0049 0.1889 -0.1247 -0.0378 23 FE 3d2+ 0.1563 -0.7451 -1.0041 0.0005 0.0231 0.0005 0.0013 0.0582 0.0433 0.0039 24 FE 3d2+ 0.0428 -0.1970 -0.2798 -0.0006 0.0161 0.0012 -0.0019 -0.0371 0.0524 0.0044 25 FE 3d2+ 0.0020 0.1253 -0.0024 0.0021 -0.0884 -0.0097 0.0232 0.9235 -0.4419 -0.0532 26 FE 4f0 -0.0017 -0.0002 -0.0002 -0.0008 0.0000 0.0007 -0.0014 0.0006 0.0005 0.0039 27 FE 4f1+ -0.0001 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0003 0.0005 28 FE 4f2+ 0.0000 -0.0011 -0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0011 -0.0027 -0.0009 29 FE 4f3+ -0.0001 0.0000 0.0000 -0.0005 0.0000 0.0011 -0.0006 -0.0004 -0.0004 0.0013 30 H1 1s 0.0170 -0.0372 0.0130 0.0149 -0.0027 -0.0216 0.0408 -0.0374 0.0456 -0.0010 31 H1 1s 0.0031 -0.0612 0.0087 -0.0615 -0.0752 0.0265 -0.1676 0.3742 -0.2587 -0.1066 32 H2 1s 0.0399 0.0361 -0.0034 0.0316 0.0065 -0.0446 0.0875 0.0357 -0.0479 -0.0076 33 H2 1s 0.0125 0.0612 -0.0061 -0.1238 0.0749 0.0626 -0.3572 -0.3446 0.2396 -0.2387 34 O1 1s 0.0054 -0.0632 0.0048 0.0394 -0.0362 -0.0403 0.0580 -0.0506 0.0349 -0.0298 35 O1 1s -0.0226 0.0977 -0.0017 -0.1263 0.1997 0.1313 -0.2239 0.0482 -0.0314 0.0532 36 O1 2px 0.0269 -0.0864 0.0200 -0.0243 0.0596 0.0233 -0.0250 0.1033 -0.1037 -0.0246 37 O1 2px 0.0342 -0.0944 0.0219 0.0062 0.1175 0.0540 0.0159 0.0646 -0.1436 -0.0083 38 O1 2px 0.0123 0.0036 0.0032 0.2450 0.4401 -0.0713 0.6662 -1.8529 1.3900 -0.0820 39 O23 1s 0.0149 0.0628 -0.0015 0.0817 0.0420 -0.0786 0.1226 0.0457 -0.0320 -0.0544 40 O23 1s -0.0477 -0.0961 -0.0103 -0.2616 -0.2176 0.2449 -0.4600 -0.0288 0.0248 0.0976 41 O23 2px -0.0086 -0.0455 -0.1305 0.0266 0.1085 -0.0179 0.0286 -0.0585 -0.1223 0.0257 42 O23 2px -0.0168 -0.0409 -0.1287 -0.0036 0.0753 -0.0481 -0.0125 -0.0972 -0.1811 0.0063 43 O23 2px -0.0071 0.0970 -0.0261 -0.2536 0.7380 0.1331 -0.7493 -0.3312 0.8958 -0.0604 44 O23 2py -0.0685 -0.0711 0.0811 0.0454 0.0107 -0.0394 0.0547 0.1524 -0.0547 0.0311 45 O23 2py -0.0814 -0.0822 0.0776 -0.0063 0.1012 -0.0848 -0.0173 0.1369 -0.0735 -0.0115 46 O23 2py -0.0247 -0.0506 0.0113 -0.4465 0.0571 0.1880 -1.3115 -1.8883 1.0741 0.1422 47 N1 1s -0.0016 -0.0206 0.0037 -0.0611 0.0228 -0.0313 -0.0720 0.0067 0.0108 -0.0256 48 N1 2px 0.0023 0.0601 -0.0183 0.0396 -0.1094 -0.0433 0.0818 -0.2017 -0.2631 -0.0842 49 N1 2px 0.0102 0.1191 -0.0097 -0.0055 -0.0133 -0.2056 0.1215 -0.9693 -0.6228 -0.0951 50 N1 2py 0.0003 0.1071 -0.0083 0.0699 0.0453 -0.0675 0.1449 0.0928 0.2506 -0.0812 51 N1 2py 0.0176 0.1604 -0.0189 -0.0047 0.1914 -0.3566 0.2450 0.4762 0.6090 0.0124 52 N1 2pz 0.0161 0.0878 -0.0124 0.0871 0.0053 0.1649 0.1506 -0.1034 -0.1242 0.4049 53 N1 2pz -0.0065 0.1341 -0.0177 0.0537 0.0803 0.1645 0.1560 -0.3119 -0.3516 1.0346 54 N2 1s 0.0005 0.0206 -0.0040 -0.0306 -0.0204 -0.0167 -0.0357 -0.0026 -0.0132 -0.0146 55 N2 2px 0.0053 0.1227 -0.0159 -0.0410 -0.0197 0.0378 -0.0851 -0.0116 0.0751 0.0352 56 N2 2px -0.0005 0.1991 -0.0250 0.0036 0.1392 0.2113 -0.1448 -0.0545 0.2035 -0.0613 57 N2 2pz 0.0029 -0.0879 0.0158 0.0434 -0.0139 0.0790 0.0772 0.0947 0.1131 0.1923 58 N2 2pz -0.0099 -0.1340 0.0150 0.0252 -0.0879 0.0675 0.0850 0.2951 0.3181 0.4848 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0091 0.0038 0.0532 0.0552 0.1261 0.1451 0.1826 0.2094 0.2198 0.2876 1 FE 1s 0.0004 -0.0086 -0.0085 0.1770 0.0012 -0.0110 0.0183 -0.0002 -0.0026 0.0012 2 FE 1s 0.0009 0.0138 -0.0164 0.3497 0.0056 -0.0710 0.0275 0.0004 -0.0052 0.0031 3 FE 1s 0.0009 -0.1502 -0.0308 0.6142 -0.0115 0.1913 0.0992 -0.0042 -0.0091 0.0013 4 FE 1s -0.0876 3.4405 0.2669 -4.2370 0.4000 -6.1723 1.3349 0.1236 -0.0060 0.0244 5 FE 1s -0.0047 -2.1068 -0.1756 3.3072 -0.1268 2.0129 -0.9155 -0.0376 0.0202 -0.0081 6 FE 1s 0.0203 0.1185 0.0243 -0.6126 -0.0236 0.2793 0.2586 -0.0035 -0.0044 -0.0017 7 FE 2px -0.0097 0.0002 -0.0031 -0.0001 -0.0276 -0.0014 -0.0004 0.0077 0.0008 0.0171 8 FE 2px -0.0709 0.0012 -0.0229 -0.0010 -0.2026 -0.0106 -0.0028 0.0569 0.0053 0.1263 9 FE 2px -0.0251 -0.0004 0.0111 0.0004 -0.1556 -0.0113 -0.0013 0.0528 0.0536 0.0826 10 FE 2px 0.5721 0.0050 0.0336 -0.0065 2.4477 0.1715 0.0182 -0.7941 -1.1327 0.1186 11 FE 2px -2.1131 -0.0099 -1.4493 -0.0510 0.0285 -0.0264 0.0098 0.0339 0.8272 -1.5189 12 FE 2pz -0.0009 0.0148 0.0000 0.0051 -0.0022 0.0296 0.0024 -0.0002 0.0007 -0.0001 13 FE 2pz -0.0063 0.1085 0.0000 0.0375 -0.0157 0.2175 0.0178 -0.0018 0.0051 -0.0004 14 FE 2pz -0.0016 0.0033 -0.0017 0.0403 -0.0089 0.1495 -0.0293 -0.0019 0.0047 -0.0022 15 FE 2pz 0.0785 -1.1135 0.0193 -0.9983 0.0416 -0.5210 -0.8235 -0.0149 -0.0350 0.0042 16 FE 2pz -0.2078 1.3293 0.0240 0.4413 0.0510 -0.5939 -0.0231 0.0127 0.0020 0.0007 17 FE 3d0 -0.0076 -0.0966 -0.0014 0.0502 0.0049 -0.0970 0.1349 0.0019 -0.0041 0.0008 18 FE 3d0 -0.0093 0.0109 0.0074 -0.0928 0.0064 -0.1142 0.2202 0.0049 -0.0074 -0.0004 19 FE 3d0 0.1162 -0.1943 -0.0840 1.0984 -0.0520 1.3279 -4.3492 -0.0559 0.1036 0.0009 20 FE 3d1+ -0.0359 0.0008 -0.0156 0.0034 -0.0672 -0.0075 0.0018 -0.0653 0.0836 -0.0829 21 FE 3d1+ -0.0326 0.0010 -0.0258 -0.0102 0.0991 0.0042 0.0010 -0.1310 0.0513 -0.0601 22 FE 3d1+ 0.6499 -0.0173 0.9316 0.0395 0.0909 0.0438 -0.0123 2.0813 0.3483 1.3795 23 FE 3d2+ -0.0433 0.0002 -0.0352 -0.0030 0.0383 0.0002 0.0024 -0.1519 0.0299 0.0741 24 FE 3d2+ -0.0518 0.0022 -0.0647 0.0009 -0.0664 -0.0045 -0.0005 -0.1508 -0.0605 0.0462 25 FE 3d2+ 0.9010 -0.0178 0.9677 0.0473 0.1889 0.0514 -0.0360 3.2029 -0.4095 -2.0625 26 FE 4f0 -0.0003 -0.0016 0.0000 0.0037 0.0010 -0.0014 -0.0010 0.0000 0.0000 0.0007 27 FE 4f1+ -0.0023 -0.0004 0.0034 -0.0006 -0.0015 0.0000 0.0004 0.0009 0.0056 0.0020 28 FE 4f2+ 0.0021 -0.0004 -0.0012 -0.0001 0.0024 -0.0001 -0.0005 -0.0026 -0.0039 -0.0054 29 FE 4f3+ 0.0007 0.0020 -0.0001 0.0010 -0.0001 -0.0062 0.0020 -0.0007 0.0001 0.0004 30 H1 1s -0.0079 0.0722 0.0428 -0.0585 0.0098 0.0759 -0.0348 -0.0148 0.1763 -0.0237 31 H1 1s -0.1859 0.1974 0.0847 -0.4415 0.1745 0.8200 -0.1272 0.0950 2.3478 -0.7474 32 H2 1s 0.0070 0.1482 -0.0332 -0.1244 -0.0230 0.1580 -0.0792 0.0099 -0.1742 0.0210 33 H2 1s 0.1544 0.4624 -0.0266 -0.9148 -0.3230 1.6864 -0.3534 -0.1588 -2.3607 0.7233 34 O1 1s 0.0413 0.0218 0.0354 -0.0696 0.0447 0.0720 0.0277 -0.0232 0.0382 -0.0771 35 O1 1s -0.0911 -0.0554 -0.1161 0.2682 -0.5178 -0.6521 -0.0969 0.0919 -0.3498 1.1392 36 O1 2px 0.0102 -0.0812 -0.0676 -0.0716 0.0227 0.0245 0.0202 -0.0530 -0.2177 0.0449 37 O1 2px 0.0461 -0.1751 -0.1683 -0.0276 0.0973 0.0303 -0.0517 -0.2071 -0.7163 0.0121 38 O1 2px 0.7684 0.8777 0.7529 0.4542 -0.2945 -1.2782 -0.3765 -0.4825 -2.0496 2.1340 39 O23 1s -0.0489 0.0433 -0.0238 -0.1462 -0.0613 0.1392 0.0525 0.0212 -0.0344 0.0757 40 O23 1s 0.1069 -0.1201 0.0765 0.5637 0.6432 -1.2227 -0.1606 -0.0653 0.3284 -1.1154 41 O23 2px -0.1294 0.0814 -0.1544 0.0614 -0.0173 -0.0194 -0.0264 0.2151 -0.1016 0.0800 42 O23 2px -0.2037 0.1800 -0.3219 0.0054 0.0581 -0.0026 0.0364 0.5479 -0.2881 0.0527 43 O23 2px 2.4658 -0.8334 2.9902 -0.3126 -1.1722 1.2769 0.3001 1.4027 -1.7254 1.1193 44 O23 2py 0.0928 0.1396 0.0003 0.1190 0.0473 -0.0358 -0.0382 -0.1900 -0.2046 0.0075 45 O23 2py 0.1701 0.3112 -0.0075 0.0345 0.0919 -0.0221 0.0757 -0.5636 -0.6922 -0.0160 46 O23 2py -0.5378 -1.4101 -0.8334 -0.8039 0.0205 2.2531 0.6018 -1.4476 -1.4258 1.7821 47 N1 1s -0.0200 0.1042 -0.0287 0.0751 -0.0650 0.0315 0.0358 0.0079 -0.0057 -0.0727 48 N1 2px 0.3566 -0.0812 -0.1504 -0.1252 -0.1582 -0.0531 -0.0709 -0.1426 0.1041 0.0313 49 N1 2px 1.0035 -0.2199 -0.7810 -0.4547 -0.5864 -0.3930 -0.9669 -1.8831 0.6291 1.0158 50 N1 2py 0.0220 -0.1385 -0.0478 -0.2077 0.1237 -0.0594 -0.1282 0.1011 -0.0715 -0.0997 51 N1 2py 0.3336 -0.3949 0.1710 -0.7175 1.2838 -0.4566 -1.7245 1.3368 -0.2998 -0.0454 52 N1 2pz -0.0640 -0.0239 0.2355 -0.2031 -0.0312 -0.0122 0.2864 -0.0537 -0.1046 -0.1418 53 N1 2pz -0.2218 -0.2156 0.9240 -1.2804 0.4425 -0.6769 2.4169 -0.7073 -0.3923 0.0902 54 N2 1s 0.0164 0.0510 0.0256 0.0389 0.0616 0.0227 0.0194 -0.0076 0.0068 0.0736 55 N2 2px 0.2054 0.0835 -0.1321 0.1112 0.0191 0.0408 0.0744 0.0170 -0.0144 -0.0669 56 N2 2px 0.7795 0.2301 -0.2900 0.3935 0.7274 0.3845 1.0034 0.2338 0.0233 0.4628 57 N2 2pz 0.1042 -0.0085 -0.2269 -0.1178 0.0254 -0.0026 0.1461 0.0580 0.1004 0.1388 58 N2 2pz 0.3141 -0.0944 -0.8432 -0.6971 -0.4144 -0.3754 1.2057 0.7540 0.3171 -0.0900 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3391 0.6499 0.7796 0.8296 0.9058 1.1447 1.1940 1.2348 1.2769 1 FE 1s 0.1182 0.0451 0.0006 0.0015 0.0001 -0.0006 -0.0133 -0.0003 -0.0012 2 FE 1s 0.2263 0.1865 0.0052 0.0706 0.0025 -0.0052 -0.0319 -0.0013 -0.0064 3 FE 1s 0.4880 -0.2338 -0.0129 -0.2782 -0.0092 0.0100 -0.0560 0.0020 0.0109 4 FE 1s -3.6695 2.3103 0.0559 0.0398 -0.0101 0.0085 1.8828 -0.0286 -0.0312 5 FE 1s -0.2145 -0.4408 -0.0121 -0.0265 -0.0001 0.0216 0.4511 0.0067 0.0421 6 FE 1s 0.3139 -0.2128 -0.0032 -0.0035 0.0005 -0.0063 -0.2442 -0.0009 -0.0115 7 FE 2px -0.0001 0.0007 -0.0266 0.0009 -0.0142 -0.0122 -0.0001 -0.0148 0.0032 8 FE 2px -0.0009 0.0049 -0.2009 0.0064 -0.1071 -0.0934 -0.0010 -0.1138 0.0252 9 FE 2px 0.0032 -0.0043 0.1221 -0.0038 0.0511 0.0962 0.0004 0.0854 -0.0072 10 FE 2px -0.0289 0.0074 -0.0747 -0.0003 0.0890 -0.8462 -0.0014 0.0243 0.3775 11 FE 2px 0.0092 -0.0086 0.6063 -0.0334 0.6376 0.4572 0.0158 0.3091 -0.7239 12 FE 2pz -0.0186 0.0383 0.0006 -0.0016 -0.0002 -0.0003 -0.0056 0.0000 0.0000 13 FE 2pz -0.1367 0.2874 0.0043 -0.0125 -0.0019 -0.0020 -0.0432 -0.0003 -0.0002 14 FE 2pz -0.1802 -0.1417 0.0008 0.1216 0.0058 0.0016 0.0440 0.0008 -0.0012 15 FE 2pz 2.6427 -0.0561 -0.0115 -0.1009 -0.0008 -0.0142 -0.9287 0.0070 -0.0005 16 FE 2pz -0.3326 -0.5043 -0.0138 -0.7577 -0.0289 0.0022 0.1076 0.0155 0.0442 17 FE 3d0 0.0306 -0.2251 0.0047 0.8182 0.0333 0.0024 0.1025 -0.0009 0.0057 18 FE 3d0 0.1403 0.3793 -0.0115 -1.5657 -0.0618 -0.0025 -0.1259 0.0003 -0.0104 19 FE 3d0 -1.8004 -0.6801 0.0215 2.0416 0.0776 -0.0089 -0.2349 0.0226 0.0391 20 FE 3d1+ 0.0049 -0.0041 0.3379 0.0147 -0.4524 -0.5334 0.0178 0.0401 -0.1815 21 FE 3d1+ -0.0085 0.0125 -1.0324 -0.0228 0.8197 1.2962 -0.0394 -0.0785 0.3798 22 FE 3d1+ 0.0217 -0.0207 1.0874 0.0194 -0.7502 -0.1945 0.0147 0.4893 -0.1952 23 FE 3d2+ -0.0013 -0.0019 0.0600 0.0230 -0.6151 0.4949 -0.0179 0.1089 0.1549 24 FE 3d2+ 0.0009 0.0021 0.1394 -0.0597 1.4359 -1.1800 0.0422 -0.2492 -0.3876 25 FE 3d2+ 0.0085 0.0043 -0.5547 0.0935 -2.0529 0.7123 -0.0327 0.7453 0.2608 26 FE 4f0 0.0062 -0.0042 0.0005 0.0107 0.0007 0.0006 -0.0013 0.0005 -0.0001 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0027 0.0030 0.0000 0.0000 -0.0067 28 FE 4f2+ 0.0001 0.0000 -0.0005 0.0000 -0.0035 -0.0075 0.0001 -0.0060 0.0020 29 FE 4f3+ 0.0043 0.0004 -0.0003 -0.0014 0.0001 0.0001 0.0001 -0.0006 0.0002 30 H1 1s 0.0328 0.0814 0.1701 -0.0901 0.0340 -0.4075 0.7496 0.0675 0.7807 31 H1 1s 1.4894 -0.3362 -0.1569 0.1009 0.2313 1.1258 -1.3332 -0.0415 -1.5969 32 H2 1s 0.0581 0.1701 -0.1691 -0.1714 -0.0504 0.4561 1.5548 -0.0885 -0.7284 33 H2 1s 2.8762 -0.6706 0.1362 0.2304 -0.2057 -1.2064 -2.7985 0.0825 1.5512 34 O1 1s -0.0271 -0.0144 0.0192 0.0138 -0.0006 -0.1738 0.0228 -0.0150 0.0283 35 O1 1s -0.0557 -0.0400 0.2459 -0.1262 0.0803 -0.0517 0.2091 -0.0165 0.3385 36 O1 2px -0.2481 0.0875 0.0876 -0.0353 -0.0656 -0.0259 -0.2394 0.0633 -0.3751 37 O1 2px -0.7377 0.0353 0.1239 0.1000 0.0161 -0.5055 0.2240 -0.1412 0.2624 38 O1 2px -1.4795 0.2644 0.0135 0.1462 -0.0657 -1.0391 0.7703 -0.1358 1.1215 39 O23 1s -0.0572 -0.0286 -0.0181 0.0285 0.0014 0.1742 0.0367 0.0141 -0.0315 40 O23 1s -0.1034 -0.0632 -0.2555 -0.2305 -0.0947 0.0715 0.4479 0.0123 -0.3176 41 O23 2px 0.2467 -0.0880 -0.2306 0.0329 0.2142 -0.0391 0.2657 0.0459 -0.1604 42 O23 2px 0.7209 -0.0354 0.3414 -0.1003 -0.1892 -0.1418 -0.2350 0.0251 0.1122 43 O23 2px 1.4463 -0.2596 -0.6028 -0.0712 -1.5106 -0.4793 -0.8283 0.0089 0.9212 44 O23 2py 0.4257 -0.1601 0.2284 0.0689 -0.1939 0.0137 0.4558 0.0375 -0.3316 45 O23 2py 1.2375 -0.0511 -0.0708 -0.1788 0.1177 -0.5089 -0.4026 -0.1701 0.2639 46 O23 2py 2.4943 -0.4596 0.3293 -0.2840 0.7881 -0.9687 -1.3799 -0.1456 0.7125 47 N1 1s -0.0289 0.1312 -0.1201 0.0467 -0.0502 -0.0188 -0.0027 -0.0137 0.0116 48 N1 2px -0.0867 -0.5754 0.0214 -0.1567 0.2297 0.0165 -0.0194 1.3061 -0.7828 49 N1 2px 0.0348 0.5177 -0.7898 0.3843 0.2591 0.0211 -0.1279 -1.2459 0.6798 50 N1 2py -0.1516 -1.0047 0.6756 -0.2713 0.1623 0.3801 -0.0770 -1.0475 -0.0029 51 N1 2py 0.0627 0.8824 -0.7167 0.7128 -0.7154 -0.0759 -0.2103 0.8659 0.2949 52 N1 2pz -0.0786 -0.5103 0.3823 -0.2595 0.2089 0.2692 0.2163 0.5645 0.5473 53 N1 2pz 0.7545 1.4917 -0.7924 -0.0300 -0.1887 -0.1428 -0.0088 -0.5383 -0.2205 54 N2 1s -0.0143 0.0627 0.1239 0.0183 0.0531 0.0194 -0.0011 0.0133 -0.0134 55 N2 2px 0.0875 0.5641 0.6255 0.1309 0.2738 0.3465 0.0284 -0.2371 -0.3454 56 N2 2px -0.0418 -0.4879 -1.0554 -0.3565 -0.5340 -0.0449 0.1084 0.1074 0.5663 57 N2 2pz -0.0374 -0.2467 -0.3969 -0.1114 -0.2252 -0.2638 0.1167 -0.5364 -0.4525 58 N2 2pz 0.3948 0.7274 0.8198 -0.0395 0.1857 0.1420 0.0060 0.4929 0.0985 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1156 -1.5406 -0.9141 -0.7970 -0.7469 -0.7153 -1.0255 -1.0014 -0.1554 -0.0710 1 FE 2py -0.1579 -0.0091 0.0130 -0.0119 -0.0039 -0.0001 -0.0011 0.0023 0.0056 -0.0047 2 FE 2py -1.0473 -0.0638 0.0924 -0.0848 -0.0277 -0.0007 -0.0082 0.0168 0.0405 -0.0346 3 FE 2py -0.5512 -0.0199 0.0316 -0.0683 -0.0458 -0.0038 -0.0030 -0.0120 -0.0185 -0.0266 4 FE 2py -0.0049 0.0471 -0.0736 0.1138 0.0537 0.0033 0.0181 0.0080 0.5390 1.0384 5 FE 2py -0.0002 -0.0025 -0.0064 0.2322 0.2014 0.0195 0.0054 0.0707 -1.8902 -1.4555 6 FE 3d2- -0.0005 -0.0204 0.0444 0.0870 -0.0380 -0.0085 -1.1287 -0.5797 -0.0225 0.0544 7 FE 3d2- -0.0004 -0.0175 0.0191 0.0844 -0.0148 -0.0052 -0.3034 -0.1470 -0.0162 -0.0381 8 FE 3d2- 0.0012 -0.0078 0.0450 0.1809 0.1372 0.0121 0.0192 0.1144 0.0867 0.9321 9 FE 3d1- -0.0012 -0.0323 0.1201 0.0518 0.0749 0.0090 0.5591 -1.1421 0.0085 0.0423 10 FE 3d1- -0.0004 -0.0311 0.0643 0.0696 0.0868 0.0099 0.1549 -0.2958 -0.0332 -0.0471 11 FE 3d1- -0.0017 0.0010 0.0281 0.1500 0.1390 0.0139 -0.0064 0.0931 0.2550 -0.1854 12 FE 4f3- 0.0019 0.0001 0.0000 0.0003 0.0009 -0.0035 0.0000 0.0002 0.0000 0.0002 13 FE 4f2- -0.0004 0.0018 -0.0024 -0.0012 0.0038 0.0005 -0.0006 -0.0010 0.0000 -0.0009 14 FE 4f1- 0.0006 0.0012 -0.0036 0.0002 -0.0001 -0.0001 -0.0004 -0.0002 -0.0002 0.0012 15 H2 1s -0.0003 -0.1711 -0.3308 -0.0130 0.0697 0.0092 0.0074 -0.0580 0.0081 -0.0691 16 H2 1s -0.0011 -0.0210 -0.1367 -0.1636 -0.0842 -0.0061 -0.0028 -0.0982 0.1302 0.6378 17 O1 2py -0.0007 0.0037 -0.0638 0.2478 -0.3315 -0.4166 0.0752 -0.0107 0.0507 0.0702 18 O1 2py -0.0016 0.0011 -0.0489 0.1927 -0.2868 -0.3527 0.0744 -0.0155 0.0081 0.0837 19 O1 2py -0.0002 0.0008 -0.0101 -0.1096 -0.1676 -0.1064 0.0035 -0.0592 0.3552 -0.3516 20 O23 1s -0.0067 0.6254 -0.0935 -0.0481 0.0181 0.0040 -0.0098 -0.1022 0.0675 -0.0883 21 O23 1s 0.0104 -0.7363 0.1685 -0.0258 -0.1722 -0.0228 0.0264 0.1569 -0.3590 0.0773 22 O23 2px 0.0040 0.0232 0.4032 -0.2257 0.3539 -0.5649 -0.0671 0.0761 0.0095 -0.1559 23 O23 2px 0.0034 0.0019 0.3335 -0.2061 0.2829 -0.4793 -0.0657 0.0875 0.0977 -0.1391 24 O23 2px 0.0001 0.0104 0.0632 -0.0102 0.0920 -0.1368 -0.0041 0.0485 0.0623 1.9600 25 O23 2py 0.0054 0.0470 0.5636 0.1854 -0.3484 0.3065 0.0343 0.1103 0.1196 -0.1276 26 O23 2py 0.0020 0.0054 0.4734 0.0966 -0.3353 0.2554 0.0349 0.1206 0.1877 -0.0701 27 O23 2py 0.0000 0.0190 0.0889 -0.2180 -0.2468 0.0607 -0.0003 -0.0342 0.8065 2.6583 28 N1 1s -0.0028 -0.0015 0.0107 0.1547 0.1177 0.0107 -0.0010 0.0318 0.0369 -0.0061 29 N1 2px 0.0019 0.0005 -0.0251 -0.3944 -0.2991 -0.0320 -0.0084 -0.0955 0.0424 -0.0897 30 N1 2px 0.0015 0.0042 -0.0322 -0.4138 -0.3006 -0.0238 -0.0040 -0.1472 0.1769 -0.4669 31 N1 2py 0.0031 0.0020 -0.0440 -0.6751 -0.5082 -0.0432 -0.0017 -0.1655 -0.0620 0.0844 32 N1 2py 0.0048 -0.0093 -0.0386 -0.8323 -0.6219 -0.0574 -0.0124 -0.2781 0.1841 0.4001 33 N1 2pz 0.0027 0.0007 -0.0334 -0.5683 -0.4143 -0.0367 0.0013 -0.1376 0.0194 0.1653 34 N1 2pz 0.0033 -0.0010 -0.0400 -0.6026 -0.4823 -0.0450 -0.0098 -0.2122 0.1475 0.5121 35 N2 2py -0.0001 0.0006 -0.0003 0.0035 0.0058 -0.0021 0.0064 -0.0001 -0.0656 0.1162 36 N2 2py 0.0013 -0.0084 0.0087 -0.0583 -0.0517 -0.0036 -0.0028 -0.0117 -0.0553 0.5920 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0416 -0.0095 -0.0017 0.0525 0.0727 0.1250 0.2104 0.2164 0.2859 0.7781 1 FE 2py -0.0019 -0.0099 -0.0013 -0.0034 0.0001 0.0277 0.0078 -0.0006 0.0172 0.0271 2 FE 2py -0.0140 -0.0719 -0.0095 -0.0248 0.0008 0.2030 0.0575 -0.0042 0.1268 0.2043 3 FE 2py -0.0153 -0.0262 -0.0039 0.0100 -0.0005 0.1544 0.0533 -0.0522 0.0821 -0.1245 4 FE 2py -0.1062 0.5813 0.0756 0.0447 0.0018 -2.4476 -0.8194 1.1215 0.1146 0.0757 5 FE 2py 0.7298 -2.0648 -0.2305 -1.4673 0.0507 -0.0462 0.0613 -0.8405 -1.5191 -0.6160 6 FE 3d2- 0.0433 0.0429 0.0059 0.0339 -0.0007 0.0375 0.1469 0.0324 -0.0718 0.0516 7 FE 3d2- 0.0490 0.0525 0.0075 0.0661 -0.0023 -0.0644 0.1531 -0.0579 -0.0467 0.1559 8 FE 3d2- -0.3873 -0.9025 -0.1182 -0.9911 0.0367 0.1729 -3.1976 -0.4686 2.0573 -0.5815 9 FE 3d1- -0.0834 -0.0365 -0.0057 -0.0156 0.0003 0.0650 -0.0613 -0.0829 -0.0803 -0.3278 10 FE 3d1- -0.0259 -0.0324 -0.0042 -0.0248 0.0002 -0.1009 -0.1296 -0.0540 -0.0619 1.0194 11 FE 3d1- 0.1038 0.6404 0.0785 0.9440 -0.0356 -0.0825 2.0850 -0.2933 1.3867 -1.0758 12 FE 4f3- -0.0006 0.0000 0.0021 -0.0003 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0028 -0.0019 -0.0003 0.0004 -0.0008 0.0024 0.0026 -0.0041 0.0058 -0.0006 14 FE 4f1- 0.0001 -0.0023 -0.0003 0.0015 0.0000 0.0019 0.0002 -0.0062 0.0018 -0.0040 15 H2 1s 0.0786 0.0165 0.0032 -0.0696 0.0032 0.0251 0.0165 0.3071 0.0381 0.2968 16 H2 1s -0.3995 0.2966 0.0313 -0.1318 0.0124 0.3940 -0.2937 4.0706 1.2598 -0.2524 17 O1 2py 0.0497 -0.0797 -0.0759 -0.0768 0.0698 0.0203 0.1613 -0.0048 0.0375 0.1755 18 O1 2py 0.0762 -0.1285 -0.1597 -0.1561 0.2119 -0.0047 0.4420 -0.0469 0.0329 -0.1840 19 O1 2py -0.1782 1.2721 0.8125 1.7096 -1.3764 0.6170 1.1023 0.4805 0.0469 0.4063 20 O23 1s 0.0565 -0.0746 -0.0087 -0.0564 0.0021 0.0881 0.0387 0.0650 0.1348 0.0333 21 O23 1s -0.0494 0.1678 0.0241 0.1900 -0.0087 -0.9652 -0.1267 -0.6020 -1.9516 0.4326 22 O23 2px 0.0453 0.1036 -0.1048 0.0115 0.1154 -0.0414 -0.1927 0.1946 0.0053 -0.2303 23 O23 2px 0.0608 0.2003 -0.2285 0.0070 0.3539 -0.0842 -0.5738 0.6616 -0.0211 0.0643 24 O23 2px -0.9814 -0.6794 1.0652 -0.9564 -2.2317 -0.1846 -1.4434 1.3846 1.7905 -0.3588 25 O23 2py 0.1762 -0.0293 0.0665 -0.1486 -0.0604 -0.0283 -0.0083 0.3275 0.0854 -0.0400 26 O23 2py 0.2545 -0.0112 0.1487 -0.3415 -0.1886 -0.1516 -0.1175 1.0539 0.0282 -0.2681 27 O23 2py -2.0603 1.8367 -0.4801 2.0445 1.2408 0.8928 -0.2841 3.3485 3.1977 0.2026 28 N1 1s -0.0220 -0.0309 -0.0042 -0.0470 0.0018 0.1085 0.0135 0.0104 -0.1270 0.2136 29 N1 2px -0.2551 -0.0189 0.3502 -0.0413 0.3109 -0.1194 0.0992 0.0760 -0.0972 -0.6954 30 N1 2px -0.6449 0.1969 1.0506 0.2158 1.2790 -1.2304 1.3377 0.3494 -0.0462 0.7518 31 N1 2py -0.0186 0.4170 -0.1541 -0.2241 -0.1706 0.0241 -0.0255 -0.0186 -0.0799 -0.8383 32 N1 2py -0.0739 1.4536 -0.4168 -0.6387 -0.7225 -0.8047 -0.3215 -0.2537 0.9584 1.6673 33 N1 2pz 0.2167 -0.1576 -0.0180 0.3935 -0.0124 0.0493 -0.1009 0.1742 -0.2436 -0.6855 34 N1 2pz 0.6160 -0.4952 -0.0573 1.4935 -0.0506 -0.7268 -1.2902 0.5701 0.1520 1.4082 35 N2 2py 0.2003 0.1509 0.2243 -0.0541 0.1828 0.1163 -0.0997 -0.0760 0.0445 0.1811 36 N2 2py 0.4871 0.3436 0.6380 -0.4166 0.7691 0.6677 -1.3238 -0.4345 0.5211 0.1858 Orbital 21 22 23 24 25 26 Energy 0.9086 1.1452 1.2361 1.2643 1.2738 1.2935 1 FE 2py 0.0139 -0.0120 -0.0150 -0.0003 0.0044 -0.0004 2 FE 2py 0.1054 -0.0917 -0.1150 -0.0026 0.0344 -0.0035 3 FE 2py -0.0514 0.0952 0.0882 0.0054 -0.0151 0.0009 4 FE 2py -0.0814 -0.8485 0.0245 -0.0129 0.3878 -0.0124 5 FE 2py -0.6320 0.4618 0.2803 0.0066 -0.7325 0.0313 6 FE 3d2- -0.6064 -0.4934 -0.1105 0.0053 -0.1606 0.0046 7 FE 3d2- 1.4254 1.1841 0.2574 -0.0112 0.4007 -0.0131 8 FE 3d2- -2.0346 -0.7172 -0.7410 -0.0516 -0.2580 0.0385 9 FE 3d1- 0.4574 -0.5225 0.0359 -0.0143 -0.1893 0.0200 10 FE 3d1- -0.8472 1.2833 -0.0661 0.0418 0.3943 -0.0483 11 FE 3d1- 0.7644 -0.1876 0.4851 0.0175 -0.2183 0.0201 12 FE 4f3- 0.0000 -0.0005 0.0006 -0.0187 0.0008 0.0009 13 FE 4f2- -0.0037 0.0075 0.0060 -0.0005 -0.0021 0.0011 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0001 -0.0069 0.0002 15 H2 1s 0.0626 0.7568 -0.1583 -0.0438 -1.3260 0.0875 16 H2 1s 0.3933 -2.0366 0.1370 0.0584 2.7904 -0.1835 17 O1 2py -0.1633 -0.0242 0.0047 0.5136 -0.0101 -0.1443 18 O1 2py 0.1261 0.0759 0.0733 -0.6715 0.0095 0.1707 19 O1 2py 0.9772 0.0412 0.0322 0.5734 0.2493 0.0669 20 O23 1s -0.0046 0.3055 0.0245 0.0104 -0.0479 -0.0039 21 O23 1s 0.1453 0.1131 0.0103 -0.0130 -0.5816 0.0308 22 O23 2px 0.2044 0.0109 0.0261 0.9989 -0.3862 -0.2955 23 O23 2px -0.1234 -0.5102 -0.1604 -1.3640 0.3217 0.3840 24 O23 2px -0.7781 -0.9573 -0.1618 1.0390 0.7233 0.0985 25 O23 2py 0.0167 -0.0375 0.0976 -0.5899 -0.5544 0.2225 26 O23 2py 0.0534 -0.7210 -0.1924 0.7654 0.4009 -0.2512 27 O23 2py 0.5942 -1.5857 -0.1208 -0.5734 1.8268 -0.1909 28 N1 1s 0.0875 -0.0331 -0.0217 0.0025 0.0224 -0.0028 29 N1 2px -0.1643 0.3844 -1.0878 0.3795 0.1147 1.3044 30 N1 2px 0.7272 -0.0697 0.9046 -0.3753 0.2187 -1.0738 31 N1 2py -0.4288 0.4620 0.0846 -0.2709 -0.7343 -0.7682 32 N1 2py 0.5896 -0.0545 -0.2229 0.2918 0.9953 0.5840 33 N1 2pz -0.3763 0.4537 0.9997 0.0396 0.7803 0.0331 34 N1 2pz 0.3087 -0.2450 -0.9130 -0.0450 -0.1834 -0.0439 35 N2 2py -0.0715 -0.0982 0.8987 0.2499 -0.3895 0.7995 36 N2 2py -0.3367 0.0294 -0.8205 -0.2745 0.2510 -0.6188 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6844 -3.1209 -3.1122 -0.8777 -0.7859 -0.7776 -0.7522 -0.7060 -1.0434 -1.0181 1 FE 1s -0.6129 -0.0005 -0.0004 -0.0960 0.0003 0.0026 -0.0176 -0.0004 0.0016 0.0049 2 FE 1s -1.0864 0.0010 0.0001 -0.2019 0.0008 0.0055 -0.0387 -0.0010 0.0023 0.0069 3 FE 1s -0.7216 -0.0074 -0.0032 -0.1918 0.0009 0.0053 -0.0400 -0.0005 0.0086 0.0305 4 FE 1s -0.0274 0.0190 0.0077 0.1356 -0.0671 -0.0033 0.5316 0.0041 -0.0447 -0.1607 5 FE 1s 0.0262 0.0150 0.0063 0.2387 0.1606 -0.0073 -1.1999 -0.0023 0.0248 0.0907 6 FE 1s 0.0003 0.0048 0.0018 -0.0993 -0.0125 0.0028 0.0756 0.0001 -0.0029 -0.0107 7 FE 2px 0.0000 0.0528 -0.1488 0.0003 -0.0185 -0.0061 -0.0024 0.0024 -0.0003 0.0001 8 FE 2px 0.0003 0.3501 -0.9869 0.0020 -0.1323 -0.0437 -0.0170 0.0176 -0.0025 0.0006 9 FE 2px 0.0001 0.1846 -0.5209 -0.0002 -0.0550 -0.0525 -0.0073 -0.0080 -0.0036 0.0010 10 FE 2px 0.0002 0.0010 -0.0012 -0.0073 0.1881 -0.0866 0.0241 -0.1007 -0.0032 0.0008 11 FE 2px -0.0002 -0.0004 0.0011 0.0094 0.1350 0.4148 0.0174 0.1037 0.0235 -0.0065 12 FE 2pz 0.0000 0.1487 0.0527 -0.0048 -0.0020 0.0001 0.0140 0.0000 0.0003 0.0012 13 FE 2pz 0.0001 0.9861 0.3497 -0.0338 -0.0141 0.0010 0.1000 0.0001 0.0023 0.0086 14 FE 2pz -0.0003 0.5240 0.1860 -0.0657 -0.0139 0.0020 0.0951 0.0001 -0.0019 -0.0063 15 FE 2pz 0.0055 -0.0172 -0.0073 0.3735 0.0933 -0.0107 -0.6442 -0.0023 0.0379 0.1365 16 FE 2pz -0.0058 -0.0085 -0.0033 0.2280 0.0092 -0.0064 -0.0238 0.0002 0.0022 0.0081 17 FE 3d0 -0.0015 -0.0017 -0.0006 -0.0244 0.0095 -0.0011 -0.0644 0.0067 -0.3363 -1.2014 18 FE 3d0 -0.0018 0.0047 0.0017 -0.0227 0.0017 -0.0002 -0.0118 0.0018 -0.1146 -0.4120 19 FE 3d0 -0.0041 0.0121 0.0047 -0.3202 -0.0734 0.0091 0.5023 0.0008 -0.0227 -0.0830 20 FE 3d1+ -0.0001 0.0003 -0.0011 0.0054 -0.0658 0.1206 -0.0082 -0.8803 -0.8555 0.2341 21 FE 3d1+ -0.0001 0.0005 -0.0015 0.0045 -0.0221 0.1263 -0.0026 -0.2647 -0.2760 0.0756 22 FE 3d1+ -0.0003 0.0005 -0.0025 0.0113 0.0535 0.4362 0.0070 0.2165 0.0390 -0.0100 23 FE 3d2+ 0.0001 -0.0004 0.0009 -0.0052 0.0838 -0.0943 0.0097 0.8941 -0.8284 0.2364 24 FE 3d2+ -0.0007 -0.0001 0.0004 -0.0051 0.0363 -0.0928 0.0041 0.2650 -0.2652 0.0766 25 FE 3d2+ 0.0002 -0.0006 0.0019 -0.0016 0.0619 0.0193 0.0079 -0.0247 0.0021 -0.0003 26 FE 4f0 0.0003 0.0006 0.0002 0.0012 -0.0002 0.0012 0.0036 0.0002 0.0000 -0.0005 27 FE 4f1+ 0.0000 0.0003 -0.0009 -0.0005 -0.0007 0.0004 0.0003 0.0006 0.0001 0.0000 28 FE 4f2+ 0.0000 0.0002 0.0005 0.0008 -0.0028 -0.0002 -0.0009 0.0005 0.0000 0.0001 29 FE 4f3+ 0.0000 -0.0002 -0.0005 0.0011 -0.0004 -0.0001 0.0032 0.0000 -0.0002 -0.0006 30 O1 2pz -0.0003 -0.0008 -0.0040 0.1581 0.4067 -0.1532 0.3301 -0.1055 -0.0015 -0.0444 31 O1 2pz 0.0005 -0.0006 -0.0039 0.1299 0.3446 -0.0902 0.2704 -0.1069 -0.0011 -0.0399 32 O1 2pz -0.0015 0.0029 0.0004 -0.1854 -0.0511 -0.2075 0.3532 -0.0814 -0.0282 -0.0360 33 O23 2pz -0.0015 -0.0054 0.0022 0.3599 -0.5015 0.1364 0.4875 0.1070 -0.0342 -0.0809 34 O23 2pz 0.0002 -0.0044 0.0021 0.2929 -0.4223 0.0764 0.3954 0.1079 -0.0308 -0.0718 35 O23 2pz -0.0033 0.0051 0.0025 -0.3531 -0.0988 0.2223 0.7046 0.0824 -0.0050 -0.0852 36 N1 1s -0.0022 0.0029 -0.0005 0.1181 0.0462 0.1065 -0.0949 0.0206 0.0058 0.0056 37 N1 2px 0.0000 -0.0019 0.0002 -0.2878 -0.1034 -0.2591 0.2365 -0.0601 -0.0260 -0.0056 38 N1 2px 0.0008 -0.0015 0.0015 -0.2815 -0.2193 -0.4862 0.2435 -0.1614 -0.0342 -0.0162 39 N1 2py 0.0001 -0.0033 0.0007 -0.4977 -0.2086 -0.4590 0.4055 -0.1040 -0.0157 -0.0180 40 N1 2py 0.0012 -0.0024 0.0017 -0.4800 -0.1770 -0.4316 0.4476 -0.1428 -0.0399 -0.0329 41 N1 2pz 0.0000 -0.0025 0.0006 -0.4044 -0.1676 -0.3771 0.3155 -0.0833 -0.0299 -0.0280 42 N1 2pz 0.0020 -0.0052 0.0001 -0.4388 -0.1867 -0.4618 0.4007 -0.1591 -0.0349 -0.0120 43 N2 1s -0.0010 0.0007 0.0018 0.0551 -0.0227 -0.1116 -0.0536 -0.0207 -0.0030 0.0045 44 N2 2px 0.0004 0.0010 0.0024 0.2682 -0.1163 -0.5519 -0.2657 -0.1206 -0.0166 0.0177 45 N2 2px -0.0001 0.0000 0.0033 0.2561 -0.1392 -0.6416 -0.2910 -0.2054 -0.0322 0.0341 46 N2 2pz -0.0003 -0.0006 -0.0017 -0.1884 0.0886 0.3943 0.1807 0.0836 0.0159 -0.0228 47 N2 2pz 0.0006 -0.0018 -0.0027 -0.2025 0.0898 0.4807 0.2246 0.1597 0.0267 -0.0178 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1796 -0.1375 -0.1045 -0.0347 -0.0266 -0.0019 -0.0002 0.0680 0.0837 0.1356 1 FE 1s -0.0150 -0.0001 -0.0099 0.0006 -0.0056 0.0304 -0.0110 0.1704 -0.0003 0.0030 2 FE 1s -0.0301 -0.0002 -0.0173 -0.0001 0.0024 0.0672 -0.0239 0.3259 -0.0007 0.0055 3 FE 1s -0.0489 -0.0004 -0.0441 0.0071 -0.0719 0.0815 -0.0319 0.6393 -0.0010 0.0121 4 FE 1s 0.4295 0.0058 0.5256 -0.0887 0.9757 0.5780 -0.1482 -4.5575 0.0122 -0.0832 5 FE 1s -6.6793 0.0477 -7.7530 -0.6898 5.6379 -12.5910 4.4053 1.5841 -0.3297 0.0200 6 FE 1s 0.9033 -0.0162 -8.2318 -0.3949 3.2760 -4.3045 1.5042 0.3310 -0.0271 -0.0092 7 FE 2px 0.0000 -0.0026 0.0000 -0.0009 0.0000 -0.0008 -0.0028 0.0003 -0.0141 -0.0222 8 FE 2px -0.0003 -0.0186 -0.0001 -0.0064 -0.0002 -0.0058 -0.0203 0.0019 -0.1032 -0.1630 9 FE 2px -0.0001 -0.0128 0.0001 -0.0320 -0.0036 0.0095 0.0271 0.0005 -0.0991 -0.1019 10 FE 2px 0.0043 0.1922 -0.0011 0.6162 0.0659 -0.2135 -0.5879 -0.0168 2.3847 1.6688 11 FE 2px 0.0228 4.1352 -0.0156 2.3873 0.2640 -0.6522 -1.8891 0.0339 0.8785 -2.5093 12 FE 2pz -0.0050 0.0000 -0.0031 0.0001 -0.0003 0.0098 -0.0034 0.0122 -0.0002 0.0000 13 FE 2pz -0.0363 -0.0001 -0.0223 0.0005 -0.0020 0.0722 -0.0251 0.0891 -0.0016 -0.0002 14 FE 2pz 0.0229 -0.0002 0.0173 0.0009 -0.0119 -0.0771 0.0265 0.0338 -0.0019 -0.0004 15 FE 2pz -0.3388 0.0046 -0.2491 0.0054 0.0175 1.3261 -0.4663 -1.4616 0.0598 0.0220 16 FE 2pz 3.3007 -0.0148 5.0816 0.3824 -3.0802 7.5631 -2.6202 -0.5510 0.0977 0.0093 17 FE 3d0 -0.0397 -0.0001 -0.0438 0.0092 -0.0876 0.0682 -0.0253 -0.0209 -0.0005 -0.0005 18 FE 3d0 0.0002 0.0001 -0.0097 0.0041 -0.0493 -0.0126 0.0029 -0.0328 -0.0014 -0.0005 19 FE 3d0 0.5709 -0.0070 0.4850 0.0298 -0.3878 -2.1489 0.7448 0.9199 -0.0190 -0.0277 20 FE 3d1+ -0.0007 -0.0571 -0.0004 0.0579 0.0056 -0.0017 -0.0068 0.0043 -0.0067 -0.0920 21 FE 3d1+ 0.0006 -0.0059 0.0004 0.0469 0.0060 -0.0014 0.0006 -0.0086 -0.0003 0.0473 22 FE 3d1+ -0.0023 -0.6842 0.0031 -0.5181 -0.0617 0.0620 0.1903 -0.0039 0.0661 0.0634 23 FE 3d2+ 0.0002 0.0101 -0.0003 0.0981 0.0098 0.0060 0.0206 -0.0019 -0.0020 0.0683 24 FE 3d2+ -0.0001 -0.0196 0.0000 0.0352 0.0037 0.0031 0.0104 0.0045 -0.0025 0.0100 25 FE 3d2+ 0.0013 0.4668 -0.0036 0.2314 0.0255 -0.1140 -0.3438 0.0065 0.3050 -1.0689 26 FE 4f0 0.0001 0.0000 0.0008 0.0007 0.0029 -0.0008 -0.0001 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0013 -0.0026 -0.0005 -0.0003 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0010 0.0008 0.0018 -0.0003 0.0004 0.0017 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0008 0.0022 0.0002 0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0292 -0.0590 -0.0017 0.0370 0.0813 0.0282 -0.1025 0.0732 0.0537 -0.1195 31 O1 2pz -0.0437 -0.0734 -0.0081 0.0355 0.1293 0.0807 -0.1566 0.0697 0.1432 -0.2833 32 O1 2pz 0.4377 -0.5630 0.3853 -0.6599 -0.8509 -0.5810 1.2563 0.8462 -2.4454 1.1106 33 O23 2pz -0.0581 0.0602 -0.0037 -0.0598 0.1468 0.1443 0.0488 0.1454 -0.0527 0.1255 34 O23 2pz -0.0871 0.0751 -0.0168 -0.0714 0.2413 0.2838 0.0406 0.1352 -0.1407 0.2890 35 O23 2pz 0.8923 0.5398 0.7596 0.8868 -1.4793 -2.1796 -0.3726 1.7299 2.4878 -1.1197 36 N1 1s -0.0505 -0.0113 -0.0336 0.0035 0.0283 0.1028 -0.0479 0.0985 -0.0198 -0.0909 37 N1 2px 0.0060 0.1122 0.0086 -0.3558 -0.1355 0.0189 0.3003 -0.1386 0.3144 -0.0785 38 N1 2px 0.0018 0.0230 0.0085 -1.0488 -0.4584 0.0508 0.9396 -0.6499 1.5200 -0.0460 39 N1 2py 0.0091 -0.0943 0.0134 0.2617 -0.1329 -0.0985 0.1411 -0.2443 -0.1048 0.0303 40 N1 2py 0.0014 -0.2849 0.0085 0.8561 -0.4789 -0.3367 0.3854 -1.1457 -0.1906 0.5881 41 N1 2pz 0.1227 -0.0138 0.1843 -0.1959 0.3015 -0.3557 -0.0795 -0.0779 -0.0734 0.0947 42 N1 2pz 0.0133 -0.0935 0.1771 -0.5277 0.8706 -0.9264 -0.3559 -0.5792 -0.1712 1.0883 43 N2 1s -0.0249 0.0115 -0.0166 -0.0072 0.0127 0.0565 -0.0066 0.0478 0.0212 0.0929 44 N2 2px -0.0065 -0.0251 -0.0094 0.0212 0.0886 0.1500 0.1968 0.1413 0.0681 -0.0055 45 N2 2px -0.0042 -0.2362 -0.0096 0.1198 0.3225 0.4540 0.5639 0.6490 0.5903 0.5136 46 N2 2pz 0.0604 0.0136 0.0895 0.1466 0.1686 -0.0845 0.2375 -0.0357 0.0765 -0.0992 47 N2 2pz 0.0031 0.0958 0.0802 0.3872 0.4779 -0.1557 0.7342 -0.2648 0.1981 -1.0933 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1686 0.2082 0.2647 0.3351 0.3410 0.7407 0.7859 0.9710 1.1993 1.2161 1 FE 1s -0.0453 0.0453 0.0015 0.1500 -0.0239 0.0004 0.0107 -0.0019 -0.0173 0.1215 2 FE 1s -0.1043 0.0539 0.0024 0.2925 -0.0470 -0.0021 -0.0769 -0.0043 -0.0504 0.3296 3 FE 1s -0.0980 0.3227 0.0077 0.5952 -0.0932 0.0170 0.4897 -0.0054 -0.0186 0.2158 4 FE 1s -0.5979 -3.9042 -0.0672 -3.5736 0.5564 -0.1463 -3.6885 0.0357 0.2628 -2.1938 5 FE 1s -27.3064 29.4339 0.1401 -5.9444 1.1061 0.4372 9.9551 0.0762 0.8121 -5.0669 6 FE 1s -2.2312 1.3795 -0.0020 -1.0232 0.1719 -0.0103 -0.2579 -0.0008 -0.0420 0.3648 7 FE 2px -0.0001 0.0002 -0.0094 -0.0053 -0.0327 -0.0261 0.0010 0.0059 -0.0047 -0.0006 8 FE 2px -0.0004 0.0017 -0.0689 -0.0388 -0.2419 -0.1966 0.0076 0.0447 -0.0361 -0.0045 9 FE 2px 0.0014 0.0007 -0.0827 -0.0314 -0.2175 0.1109 -0.0021 -0.0075 0.0807 0.0104 10 FE 2px -0.0157 -0.0219 1.6431 0.6807 4.4685 -0.8275 0.0228 -0.4717 -0.4847 -0.0556 11 FE 2px -0.0091 -0.0083 0.8824 0.2934 1.8259 1.2106 -0.0562 0.0787 0.3805 0.0559 12 FE 2pz -0.0114 0.0121 -0.0002 -0.0246 0.0036 -0.0019 -0.0403 0.0002 0.0009 -0.0061 13 FE 2pz -0.0837 0.0889 -0.0014 -0.1814 0.0269 -0.0142 -0.3033 0.0019 0.0067 -0.0459 14 FE 2pz -0.1575 0.0322 -0.0016 -0.2862 0.0480 0.0054 0.0909 0.0018 0.0234 -0.1680 15 FE 2pz 4.8158 0.7764 0.0652 6.7944 -1.0907 0.0746 1.9225 -0.0559 -0.5071 3.7294 16 FE 2pz 7.4116 -6.6545 -0.0236 2.0317 -0.3630 -0.0230 -0.5512 -0.0149 -0.1101 0.5772 17 FE 3d0 0.0209 0.1211 -0.0010 -0.2065 0.0332 -0.0037 -0.1429 -0.0091 -0.1031 0.7056 18 FE 3d0 -0.0149 0.1574 0.0027 -0.0558 0.0090 0.0075 0.2771 0.0276 0.2815 -1.9450 19 FE 3d0 -2.4604 -8.2408 -0.0901 -2.0888 0.3149 -0.1683 -3.9558 -0.0096 -0.0934 0.4035 20 FE 3d1+ -0.0003 0.0025 -0.1267 0.0061 0.0093 0.2503 -0.0122 -0.3575 -0.7468 -0.1071 21 FE 3d1+ 0.0017 -0.0028 -0.0793 0.0071 0.0934 -0.8086 0.0384 0.7756 1.6674 0.2352 22 FE 3d1+ -0.0193 -0.0110 3.0837 -0.7503 -4.6142 1.6124 -0.0676 -1.3049 -0.5667 -0.1027 23 FE 3d2+ 0.0008 0.0007 -0.1515 0.0018 0.0184 -0.1477 0.0059 -0.7680 0.3286 0.0352 24 FE 3d2+ -0.0002 0.0018 -0.1809 0.0072 -0.0010 0.4854 -0.0197 1.6307 -0.7089 -0.0745 25 FE 3d2+ -0.0140 -0.0367 5.0052 0.0170 0.3407 0.0595 -0.0098 -2.0074 -0.1001 -0.0316 26 FE 4f0 -0.0036 -0.0040 0.0000 -0.0036 0.0000 0.0002 -0.0038 0.0002 0.0032 -0.0175 27 FE 4f1+ 0.0007 -0.0002 0.0014 -0.0010 -0.0063 0.0011 -0.0004 0.0019 0.0095 0.0015 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0014 0.0061 -0.0020 0.0004 -0.0005 -0.0050 -0.0005 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 -0.0005 -0.0002 0.0002 0.0003 -0.0011 0.0097 30 O1 2pz -0.0826 -0.0016 -0.0788 0.1200 -0.1783 -0.0610 0.0127 -0.0808 0.2122 -0.0969 31 O1 2pz -0.2014 -0.0280 -0.2146 0.2678 -0.5628 -0.0433 0.1892 0.0306 0.1916 0.3369 32 O1 2pz 1.9904 -4.2064 -2.2259 -0.3256 -0.2835 -0.6390 -2.2075 0.7437 -0.0553 0.5138 33 O23 2pz -0.1639 -0.0072 0.0832 0.3149 0.1112 0.0608 0.0162 0.0847 -0.1578 -0.2891 34 O23 2pz -0.3939 -0.0654 0.2190 0.7700 0.3953 0.0656 0.3667 -0.0441 -0.3173 0.6140 35 O23 2pz 3.8959 -8.4446 2.1320 -0.5494 0.3741 0.3418 -4.4995 -0.7625 -0.1875 0.9634 36 N1 1s 0.0388 -0.0396 0.0044 -0.0199 0.0826 -0.1334 -0.1494 0.0010 -0.0222 -0.0188 37 N1 2px -0.0162 -0.1293 -0.1311 -0.1130 0.1285 0.0602 0.5681 0.1650 0.1411 0.3065 38 N1 2px 0.0133 -1.2833 -2.2795 0.6067 0.2922 -1.1418 -1.0327 0.4223 0.1073 0.1770 39 N1 2py -0.0256 -0.2294 0.1374 -0.2243 0.0473 0.7592 0.9527 -0.2780 0.2426 0.4922 40 N1 2py 0.0223 -2.2796 2.3778 0.8393 -0.5522 -0.8163 -1.8424 -0.5881 -0.2397 0.2715 41 N1 2pz 0.2402 0.0141 -0.0935 -0.1439 0.1280 0.5242 0.5360 0.1378 0.3874 -0.6255 42 N1 2pz 2.3350 2.0076 -0.9485 0.5996 0.7577 -1.0675 -0.8673 0.1519 -0.1443 0.4645 43 N2 1s 0.0190 -0.0197 -0.0051 -0.0290 -0.0762 0.1229 -0.0831 -0.0001 0.0264 -0.0044 44 N2 2px 0.0160 0.1308 0.0595 0.1395 0.0404 0.6090 -0.5970 -0.1505 0.3854 -0.2123 45 N2 2px -0.0201 1.2998 0.9443 -0.5734 -0.0652 -1.1342 1.1323 -0.2884 -0.0610 -0.1933 46 N2 2pz 0.1189 0.0075 0.0924 -0.0972 -0.0887 -0.4851 0.3027 -0.1351 -0.2729 -0.3677 47 N2 2pz 1.1640 1.0017 0.9866 0.1011 -0.8714 1.0024 -0.5017 -0.1481 0.0735 0.2363 Orbital 31 32 33 Energy 1.2809 1.2929 1.2994 1 FE 1s -0.0098 -0.0666 -0.0128 2 FE 1s -0.0230 -0.1544 -0.0291 3 FE 1s -0.0360 -0.2483 -0.0510 4 FE 1s 0.1576 1.1024 0.2142 5 FE 1s 0.4704 3.1518 0.5600 6 FE 1s 0.1239 0.8131 0.1737 7 FE 2px -0.0028 0.0012 -0.0037 8 FE 2px -0.0214 0.0093 -0.0287 9 FE 2px 0.0315 -0.0157 0.0546 10 FE 2px -0.0393 0.0302 -0.2062 11 FE 2px -0.5894 0.1695 -0.3879 12 FE 2pz -0.0001 -0.0009 -0.0006 13 FE 2pz -0.0012 -0.0073 -0.0044 14 FE 2pz 0.0208 0.1405 0.0295 15 FE 2pz -0.2694 -1.8538 -0.3517 16 FE 2pz -0.2485 -1.6457 -0.3309 17 FE 3d0 -0.0561 -0.3857 -0.0706 18 FE 3d0 0.1552 1.0645 0.1951 19 FE 3d0 -0.2320 -1.5380 -0.3130 20 FE 3d1+ -0.1431 0.0299 0.0020 21 FE 3d1+ 0.4319 -0.1003 0.0926 22 FE 3d1+ -1.6584 0.1727 0.4696 23 FE 3d2+ -0.1404 0.0062 0.0734 24 FE 3d2+ 0.2928 0.0101 -0.2711 25 FE 3d2+ -1.9282 0.2159 0.3490 26 FE 4f0 0.0006 0.0084 0.0009 27 FE 4f1+ 0.0019 0.0007 -0.0029 28 FE 4f2+ 0.0008 -0.0006 -0.0010 29 FE 4f3+ 0.0001 -0.0060 -0.0009 30 O1 2pz -0.0591 0.2034 -0.0907 31 O1 2pz 0.1231 -0.5099 0.2107 32 O1 2pz 0.6164 -0.0354 -0.5875 33 O23 2pz 0.1355 0.3131 0.2058 34 O23 2pz -0.3140 -0.7801 -0.4900 35 O23 2pz -0.6422 -0.1437 0.5901 36 N1 1s 0.0184 0.0253 0.0204 37 N1 2px -1.0972 0.7303 -1.1735 38 N1 2px 1.6463 -0.9399 1.0930 39 N1 2py 1.1082 0.3527 0.1341 40 N1 2py -1.4490 -0.5768 -0.0149 41 N1 2pz -0.7674 -1.2340 0.4192 42 N1 2pz 1.1355 1.8323 -0.1901 43 N2 1s -0.0115 0.0203 -0.0113 44 N2 2px 0.2768 -0.2180 -0.6701 45 N2 2px -0.2376 0.3236 0.8000 46 N2 2pz 0.5004 -0.5309 -0.8022 47 N2 2pz -0.7181 0.9282 0.7817 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1153 -0.7912 -0.7772 -1.0381 -0.9996 -0.1379 -0.0344 -0.0020 0.0110 0.0827 1 FE 2py 0.1580 0.0190 -0.0050 0.0001 -0.0024 -0.0026 -0.0011 -0.0028 0.0000 0.0142 2 FE 2py 1.0477 0.1364 -0.0358 0.0009 -0.0176 -0.0188 -0.0077 -0.0206 0.0000 0.1040 3 FE 2py 0.5521 0.0585 -0.0493 0.0046 0.0090 -0.0128 -0.0320 0.0298 -0.0029 0.0981 4 FE 2py 0.0006 -0.1870 -0.0936 0.0103 0.0874 0.1946 0.6218 -0.6486 0.0628 -2.3789 5 FE 2py -0.0014 -0.1610 0.4076 -0.0248 -0.0977 4.1340 2.3502 -2.0582 0.1387 -0.8488 6 FE 3d2- 0.0010 0.0756 0.0938 -0.8431 0.9482 -0.0081 -0.0857 -0.0153 -0.0010 -0.0030 7 FE 3d2- 0.0004 0.0322 0.0964 -0.2337 0.2375 0.0196 -0.0302 -0.0081 -0.0009 -0.0029 8 FE 3d2- 0.0022 0.0647 -0.0160 0.0163 -0.0263 -0.4695 -0.2226 0.3561 -0.0139 0.3135 9 FE 3d1- 0.0010 0.0582 0.1199 0.9432 0.8589 -0.0475 0.0499 -0.0069 0.0016 0.0081 10 FE 3d1- 0.0015 0.0162 0.1306 0.2583 0.2144 -0.0020 0.0424 -0.0012 0.0013 0.0019 11 FE 3d1- 0.0028 -0.0803 0.4299 -0.0598 -0.1893 -0.6852 -0.5178 0.2202 -0.0268 -0.0839 12 FE 4f3- -0.0019 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0010 -0.0006 -0.0033 -0.0020 13 FE 4f2- 0.0004 -0.0029 -0.0003 -0.0002 0.0008 -0.0009 0.0024 -0.0015 0.0005 -0.0002 14 FE 4f1- -0.0007 0.0006 0.0004 0.0001 -0.0003 -0.0001 -0.0010 -0.0017 0.0000 -0.0001 15 O23 2pz -0.0064 0.7488 0.3030 0.0074 -0.1782 0.1016 -0.0772 0.1572 -0.0103 0.0898 16 O23 2pz -0.0062 0.6368 0.1887 0.0079 -0.1742 0.1274 -0.0820 0.2180 -0.0147 0.2419 17 O23 2pz -0.0015 -0.0275 0.3659 -0.0393 -0.1203 0.9531 1.2759 -1.8067 0.1399 -4.2459 18 N1 1s 0.0026 -0.0647 0.1869 -0.0086 -0.0343 -0.0206 0.0102 -0.0211 0.0011 0.0367 19 N1 2px -0.0019 0.1712 -0.4647 0.0175 0.0998 -0.0928 0.2576 0.0774 -0.4469 0.1012 20 N1 2px -0.0026 0.1337 -0.4376 0.0291 0.1282 -0.2812 0.8341 0.1753 -1.4962 0.1799 21 N1 2py -0.0031 0.2786 -0.7991 0.0428 0.1721 0.0064 -0.0748 0.4241 0.2388 -0.1964 22 N1 2py -0.0049 0.3631 -0.9861 0.0694 0.2923 -0.3010 -0.1342 1.2456 0.8169 -1.2963 23 N1 2pz -0.0027 0.2408 -0.6606 0.0407 0.1385 -0.0218 -0.2947 -0.3301 0.0088 0.1295 24 N1 2pz -0.0036 0.2631 -0.8046 0.0620 0.2447 -0.1595 -0.7875 -1.0927 0.0362 0.3278 25 N2 2py 0.0001 -0.0088 0.0026 0.0062 -0.0003 0.0808 -0.2437 0.1085 -0.2654 -0.1919 26 N2 2py -0.0004 0.0663 -0.1147 0.0095 0.0352 0.0846 -0.7379 0.3501 -0.8864 -0.8286 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1339 0.2642 0.3393 0.7385 0.9717 1.1973 1.2528 1.2816 1.2984 1 FE 2py 0.0223 0.0094 0.0333 -0.0261 -0.0059 -0.0048 0.0002 -0.0022 0.0044 2 FE 2py 0.1636 0.0693 0.2459 -0.1969 -0.0446 -0.0366 0.0018 -0.0170 0.0339 3 FE 2py 0.1010 0.0829 0.2173 0.1124 0.0062 0.0807 -0.0030 0.0236 -0.0629 4 FE 2py -1.6693 -1.6560 -4.5050 -0.8398 0.4871 -0.4697 0.0035 -0.0217 0.2324 5 FE 2py 2.5131 -0.9006 -1.8473 1.2141 -0.0831 0.3811 0.0474 -0.5166 0.5012 6 FE 3d2- 0.0588 -0.1370 0.0166 0.1395 -0.7350 -0.3219 -0.0069 0.1465 0.0493 7 FE 3d2- 0.0081 -0.1746 0.0012 -0.4829 1.6352 0.7213 0.0121 -0.3357 -0.2266 8 FE 3d2- -1.0584 5.0049 0.3105 -0.0686 -2.0162 0.0950 -0.1076 1.9748 -0.0160 9 FE 3d1- 0.0825 0.1150 -0.0087 0.2392 0.3464 -0.7251 0.0089 -0.1385 0.0275 10 FE 3d1- -0.0507 0.0709 -0.0920 -0.8144 -0.7891 1.6851 -0.0295 0.4175 -0.1842 11 FE 3d1- -0.0682 -3.0533 4.6862 1.6327 1.3038 -0.5863 0.0919 -1.7142 -0.1657 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0011 -0.0009 13 FE 4f2- 0.0022 0.0017 0.0067 0.0019 -0.0003 0.0050 -0.0002 -0.0012 -0.0016 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0023 0.0089 0.0000 0.0023 0.0018 15 O23 2pz -0.2091 -0.1414 -0.2753 0.1081 -0.1459 -0.3526 -0.0127 0.1148 -0.2582 16 O23 2pz -0.4902 -0.3754 -0.8822 0.0876 0.0685 -0.3969 0.0297 -0.2475 0.6089 17 O23 2pz 1.9276 -3.7998 -0.5307 0.9425 1.2965 -0.0536 0.0395 -1.2404 -0.8269 18 N1 1s 0.1602 -0.0097 -0.1368 -0.2188 -0.0004 -0.0447 -0.0023 0.0191 -0.0292 19 N1 2px -0.0380 -0.1407 -0.0105 0.7132 0.2726 0.3096 -1.4606 0.9438 -0.1696 20 N1 2px -0.6143 -2.3860 0.4214 -0.7323 0.5875 -0.1815 1.0733 -1.2985 0.0818 21 N1 2py 0.0328 -0.0339 -0.1207 0.8567 0.1469 0.5400 0.8394 0.2951 1.1852 22 N1 2py -0.6655 -0.4848 0.0873 -1.9480 0.2509 -0.0707 -0.6244 -0.0924 -1.3635 23 N1 2pz -0.1715 0.1591 -0.1811 0.8614 -0.2431 0.5430 0.0293 -1.2031 -0.9832 24 N1 2pz -1.8882 1.6787 -1.4661 -1.7859 -0.2479 -0.1541 -0.0638 1.6349 0.7426 25 N2 2py 0.0494 0.1060 -0.0516 -0.1873 -0.1604 0.0017 -0.7390 -0.7995 0.8270 26 N2 2py 0.2011 1.8292 -0.3230 -0.3423 -0.3858 0.1219 0.4845 1.1694 -0.8136 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 uuu uu 2uu uu -0.999992 0.999985 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 4697.0911334.01 Integral section 0.00 0.00 Orbital transfm. 0.03 3.50 3-part. density 1.04 1.28 Integral section 0.16 0.78 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 13 12 8 12 Cond nr: 8.4 8.4 13. 8.4 CPU sec: 1.0 0.8 1.1 0.8 3.6 Case VJTIP Size: 18 12 13 12 Reduced: 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 6 10 10 10 Cond nr: .62E+05 .16E+05 .16E+05 .16E+05 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 26 24 26 24 Cond nr: 31. 31. 44. 31. CPU sec: 0.8 0.6 2.1 0.6 4.1 Case AIVX Size: 52 48 52 48 Reduced: 26 24 26 24 Cond nr: .40E+05 .25E+05 .25E+05 .25E+05 CPU sec: 0.1 0.0 0.0 0.0 0.1 Case VJAIP Size: 3 2 3 2 Reduced: 3 2 2 2 Cond nr: 1.0 1.0 .16E+05 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 3 2 2 2 Cond nr: 1.0 1.0 .16E+05 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 3 2 3 2 Cond nr: .34E+05 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.5 1.2 1.2 1.2 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.0 1.0 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.0 1.0 1.3 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 1.8 1.4 3.2 1.3 7.8 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 2990574 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.012588-0.049614-0.067792-0.221577-0.120971-0.102057-0.177760-0.584675-1.311858 0.011414 2 0.012642-0.049811-0.068407-0.221486-0.121187-0.102355-0.177948-0.585017-1.313569 0.002520 3 0.012642-0.049787-0.068434-0.221532-0.121156-0.102368-0.177950-0.584977-1.313563 0.000648 4 0.012639-0.049772-0.068423-0.221549-0.121147-0.102371-0.177942-0.584959-1.313524 0.000184 5 0.012639-0.049770-0.068421-0.221552-0.121147-0.102371-0.177940-0.584957-1.313519 0.000211 6 0.012639-0.049774-0.068424-0.221547-0.121149-0.102369-0.177942-0.584962-1.313529 0.000012 7 0.012639-0.049774-0.068424-0.221547-0.121150-0.102369-0.177942-0.584962-1.313529 0.000004 8 0.012639-0.049774-0.068424-0.221547-0.121150-0.102369-0.177942-0.584962-1.313529 0.000003 9 0.012639-0.049774-0.068424-0.221547-0.121150-0.102369-0.177942-0.584962-1.313529 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00363302 0.00436464 0.00094653 0.00369502 0.01263921 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM -0.00777916 -0.01710889 -0.00780185 -0.01708450 -0.04977441 ATVX -0.01981018 -0.01037708 -0.02840231 -0.00983436 -0.06842392 AIVX -0.05297118 -0.03910761 -0.09054184 -0.03892632 -0.22154695 VJAIP -0.02379673 -0.01624918 -0.01234891 -0.01502611 -0.06742092 VJAIM -0.01909789 -0.01328996 -0.00919672 -0.01214404 -0.05372861 BVATP -0.00644420 -0.00212940 -0.00615781 -0.00212438 -0.01685579 BVATM -0.01679047 -0.02590995 -0.01688851 -0.02592469 -0.08551363 BJATP -0.02312259 -0.01504097 -0.03112841 -0.01455232 -0.08384429 BJATM -0.02630366 -0.01665911 -0.03490725 -0.01622804 -0.09409807 BJAIP -0.16314518 -0.09354267 -0.09042765 -0.04979988 -0.39691537 BJAIM -0.03387277 -0.04746204 -0.05452164 -0.05219013 -0.18804658 Summed: -0.38950099 -0.29251222 -0.38137638 -0.25013976 -1.31352935 Reference energy: -303.4831137416 E2 (Non-variational): -1.3135293464 Shift correction: -0.0230845392 E2 (Variational): -1.3366138856 Total energy: -304.8197276272 Residual norm: 0.0000000688 Reference weight: 0.72167 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1707933414 One Inactive Excited: -0.3868501022 Two Inactive Excited: -0.7558859028 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.15656920 -0.00018787 0.00020552 -0.00000004 VJTU 1 Mu1.0002 In1.004 0.18187694 -0.00006461 0.00005968 0.00000000 VJTU 1 Mu1.0003 In1.004 0.19481548 0.00032875 -0.00033098 -0.00000011 VJTU 1 Mu1.0004 In1.004 0.19826619 0.00005820 -0.00006133 0.00000000 VJTU 1 Mu1.0005 In1.004 0.22012322 0.00069871 -0.00076685 -0.00000054 VJTU 1 Mu1.0006 In1.004 0.22235589 0.00018175 -0.00021914 -0.00000004 VJTU 1 Mu1.0007 In1.004 0.23674446 -0.00011022 0.00012247 -0.00000001 VJTU 1 Mu1.0008 In1.004 0.26083416 -0.00050072 0.00053816 -0.00000027 VJTU 1 Mu1.0009 In1.004 0.27296824 0.00216045 -0.00258447 -0.00000558 VJTU 1 Mu1.0010 In1.004 0.29827598 0.00370978 -0.00457645 -0.00001698 VJTU 1 Mu1.0001 In1.005 0.13120237 -0.00004857 0.00003668 0.00000000 VJTU 1 Mu1.0002 In1.005 0.15651012 0.00012553 -0.00013765 -0.00000002 VJTU 1 Mu1.0003 In1.005 0.16944865 -0.00077594 0.00072615 -0.00000056 VJTU 1 Mu1.0004 In1.005 0.17289936 0.00011990 -0.00012109 -0.00000001 VJTU 1 Mu1.0005 In1.005 0.19475639 0.00036868 -0.00039874 -0.00000015 VJTU 1 Mu1.0006 In1.005 0.19698906 0.00003731 -0.00002579 0.00000000 VJTU 1 Mu1.0007 In1.005 0.21137763 -0.00006855 0.00008113 -0.00000001 VJTU 1 Mu1.0008 In1.005 0.23546733 0.00022869 -0.00024836 -0.00000006 VJTU 1 Mu1.0009 In1.005 0.24760141 -0.00407727 0.00473492 -0.00001931 VJTU 1 Mu1.0010 In1.005 0.27290916 0.00237190 -0.00292425 -0.00000694 VJTU 1 Mu1.0001 In1.006 -0.42627761 -0.00113071 -0.00150893 0.00000171 VJTU 1 Mu1.0002 In1.006 -0.40096986 -0.00005479 -0.00009120 0.00000000 VJTU 1 Mu1.0003 In1.006 -0.38803133 0.00094885 0.00118056 0.00000112 VJTU 1 Mu1.0004 In1.006 -0.38458062 0.00022667 0.00026645 0.00000006 VJTU 1 Mu1.0005 In1.006 -0.36272359 0.00301246 0.00374702 0.00001129 VJTU 1 Mu1.0006 In1.006 -0.36049092 0.00069115 0.00079339 0.00000055 VJTU 1 Mu1.0007 In1.006 -0.34610235 -0.00054552 -0.00063714 0.00000035 VJTU 1 Mu1.0008 In1.006 -0.32201265 -0.00053251 -0.00086115 0.00000046 VJTU 1 Mu1.0009 In1.006 -0.30987856 0.00660943 0.00766626 0.00005067 VJTU 1 Mu1.0010 In1.006 -0.28457082 0.01838223 0.02043284 0.00037560 VJTU 1 Mu1.0011 In1.006 -0.08891120 0.00581007 0.00140775 0.00000818 VJTU 1 Mu1.0012 In1.006 -0.05066492 0.00010960 -0.00004955 -0.00000001 VJTU 1 Mu1.0013 In1.006 0.02748784 -0.00238221 0.00051632 -0.00000123 VJTU 1 Mu1.0001 In1.007 -0.48808278 0.00020798 0.00018660 0.00000004 VJTU 1 Mu1.0002 In1.007 -0.46277504 -0.00053300 -0.00094109 0.00000050 VJTU 1 Mu1.0003 In1.007 -0.44983650 0.00442649 0.00543361 0.00002405 VJTU 1 Mu1.0004 In1.007 -0.44638579 -0.00026657 -0.00032193 0.00000009 VJTU 1 Mu1.0005 In1.007 -0.42452876 -0.00102600 -0.00135660 0.00000139 VJTU 1 Mu1.0006 In1.007 -0.42229610 -0.00049250 -0.00059303 0.00000029 VJTU 1 Mu1.0007 In1.007 -0.40790752 0.00056284 0.00066741 0.00000038 VJTU 1 Mu1.0008 In1.007 -0.38381783 -0.00072762 -0.00106490 0.00000077 VJTU 1 Mu1.0009 In1.007 -0.37168374 0.02164476 0.02638816 0.00057117 VJTU 1 Mu1.0010 In1.007 -0.34637600 -0.00872113 -0.01023362 0.00008925 VJTU 1 Mu1.0011 In1.007 -0.15071637 0.00047449 0.00029846 0.00000014 VJTU 1 Mu1.0012 In1.007 -0.11247010 -0.01244943 -0.00641758 0.00007990 VJTU 1 Mu1.0013 In1.007 -0.03431733 -0.03057885 -0.00783653 0.00023963 VJTU 1 Mu1.0001 In1.008 -0.57298858 0.00014979 0.00012046 0.00000002 VJTU 1 Mu1.0002 In1.008 -0.54768084 -0.00001591 -0.00002184 0.00000000 VJTU 1 Mu1.0003 In1.008 -0.53474231 -0.00009635 -0.00007859 0.00000001 VJTU 1 Mu1.0004 In1.008 -0.53129160 -0.00003521 -0.00002407 0.00000000 VJTU 1 Mu1.0005 In1.008 -0.50943457 -0.00027601 -0.00017372 0.00000005 VJTU 1 Mu1.0006 In1.008 -0.50720190 -0.00006481 -0.00003217 0.00000000 VJTU 1 Mu1.0007 In1.008 -0.49281333 0.00010563 0.00014565 0.00000002 VJTU 1 Mu1.0008 In1.008 -0.46872363 0.00025114 0.00040370 0.00000010 VJTU 1 Mu1.0009 In1.008 -0.45658954 -0.00058503 -0.00051726 0.00000030 VJTU 1 Mu1.0010 In1.008 -0.43128180 -0.00133485 -0.00067568 0.00000090 VJTU 1 Mu1.0011 In1.008 -0.23562218 -0.00041221 0.00021082 -0.00000009 VJTU 1 Mu1.0012 In1.008 -0.19737590 -0.00045258 -0.00037823 0.00000017 VJTU 1 Mu1.0013 In1.008 -0.11922314 -0.00274568 -0.00221901 0.00000609 VJTU 1 Mu1.0001 In1.009 -0.59763412 -0.00009978 -0.00010176 0.00000001 VJTU 1 Mu1.0002 In1.009 -0.57232637 0.00006619 0.00010302 0.00000001 VJTU 1 Mu1.0003 In1.009 -0.55938784 -0.00329726 -0.00387791 0.00001279 VJTU 1 Mu1.0004 In1.009 -0.55593713 0.00010401 0.00012040 0.00000001 VJTU 1 Mu1.0005 In1.009 -0.53408010 0.00032987 0.00024489 0.00000008 VJTU 1 Mu1.0006 In1.009 -0.53184743 0.00034082 0.00036613 0.00000012 VJTU 1 Mu1.0007 In1.009 -0.51745886 -0.00002585 0.00012018 0.00000000 VJTU 1 Mu1.0008 In1.009 -0.49336916 0.00004249 0.00000288 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.48123508 -0.01554216 -0.01869481 0.00029056 VJTU 1 Mu1.0010 In1.009 -0.45592733 0.00471872 0.00564266 0.00002663 VJTU 1 Mu1.0011 In1.009 -0.26026771 -0.00073954 -0.00031612 0.00000023 VJTU 1 Mu1.0012 In1.009 -0.22202144 0.00130367 -0.00156129 -0.00000204 VJTU 1 Mu1.0013 In1.009 -0.14386867 -0.02493285 -0.02319320 0.00057827 VJTU 1 Mu1.0001 In1.010 -0.64778705 -0.00033107 -0.00031942 0.00000011 VJTU 1 Mu1.0002 In1.010 -0.62247931 0.00017025 0.00014554 0.00000002 VJTU 1 Mu1.0003 In1.010 -0.60954078 -0.00669149 -0.00766325 0.00005128 VJTU 1 Mu1.0004 In1.010 -0.60609006 0.00026969 0.00031100 0.00000008 VJTU 1 Mu1.0005 In1.010 -0.58423303 0.00055850 0.00042070 0.00000023 VJTU 1 Mu1.0006 In1.010 -0.58200037 0.00088872 0.00101399 0.00000090 VJTU 1 Mu1.0007 In1.010 -0.56761179 -0.00045141 -0.00031714 0.00000014 VJTU 1 Mu1.0008 In1.010 -0.54352210 0.00009651 0.00002628 0.00000000 VJTU 1 Mu1.0009 In1.010 -0.53138801 -0.03218238 -0.03807535 0.00122536 VJTU 1 Mu1.0010 In1.010 -0.50608027 0.00976097 0.01179839 0.00011516 VJTU 1 Mu1.0011 In1.010 -0.31042065 -0.00115048 -0.00031055 0.00000036 VJTU 1 Mu1.0012 In1.010 -0.27217437 0.01195314 0.00796201 0.00009517 VJTU 1 Mu1.0013 In1.010 -0.19402161 0.00514346 0.00779249 0.00004008 VJTU 2 Mu2.0001 In2.002 0.14658205 0.00019268 -0.00016528 -0.00000003 VJTU 2 Mu2.0002 In2.002 0.17772019 0.00014151 -0.00014894 -0.00000002 VJTU 2 Mu2.0003 In2.002 0.18482832 -0.00077127 0.00078028 -0.00000060 VJTU 2 Mu2.0004 In2.002 0.18506032 -0.00015072 0.00013499 -0.00000002 VJTU 2 Mu2.0005 In2.002 0.20180989 0.00016927 -0.00015059 -0.00000003 VJTU 2 Mu2.0006 In2.002 0.20302793 -0.00008367 0.00007495 -0.00000001 VJTU 2 Mu2.0007 In2.002 0.22330659 0.00209848 -0.00233857 -0.00000491 VJTU 2 Mu2.0008 In2.002 0.22711763 0.00010615 -0.00017948 -0.00000002 VJTU 2 Mu2.0009 In2.002 0.26298109 -0.00443785 0.00540686 -0.00002399 VJTU 2 Mu2.0001 In2.003 -0.47997288 -0.00103296 -0.00126267 0.00000130 VJTU 2 Mu2.0002 In2.003 -0.44883473 0.00001386 -0.00002238 0.00000000 VJTU 2 Mu2.0003 In2.003 -0.44172660 0.00385280 0.00476149 0.00001835 VJTU 2 Mu2.0004 In2.003 -0.44149461 0.00081353 0.00077306 0.00000063 VJTU 2 Mu2.0005 In2.003 -0.42474503 -0.00016327 -0.00011506 0.00000002 VJTU 2 Mu2.0006 In2.003 -0.42352699 0.00039341 0.00049591 0.00000020 VJTU 2 Mu2.0007 In2.003 -0.40324833 -0.00653764 -0.00811689 0.00005307 VJTU 2 Mu2.0008 In2.003 -0.39943729 -0.00057201 -0.00048444 0.00000028 VJTU 2 Mu2.0009 In2.003 -0.36357384 0.02076697 0.02543114 0.00052813 VJTU 2 Mu2.0010 In2.003 -0.32509557 -0.03542226 -0.04289076 0.00151929 VJTU 2 Mu2.0011 In2.003 -0.11146833 0.00033608 -0.00013961 -0.00000005 VJTU 2 Mu2.0012 In2.003 -0.08737863 0.00209338 0.00452501 0.00000947 VJTU 2 Mu2.0001 In2.004 -0.59705000 0.00052013 0.00059001 0.00000031 VJTU 2 Mu2.0002 In2.004 -0.56591185 -0.00060681 -0.00065892 0.00000040 VJTU 2 Mu2.0003 In2.004 -0.55880372 -0.00208092 -0.00241145 0.00000502 VJTU 2 Mu2.0004 In2.004 -0.55857173 0.00046502 0.00052079 0.00000024 VJTU 2 Mu2.0005 In2.004 -0.54182216 -0.00055084 -0.00061743 0.00000034 VJTU 2 Mu2.0006 In2.004 -0.54060411 -0.00006273 -0.00015647 0.00000001 VJTU 2 Mu2.0007 In2.004 -0.52032545 -0.00619621 -0.00735289 0.00004556 VJTU 2 Mu2.0008 In2.004 -0.51651442 0.00052552 0.00066094 0.00000035 VJTU 2 Mu2.0009 In2.004 -0.48065096 -0.00918181 -0.01104848 0.00010145 VJTU 2 Mu2.0010 In2.004 -0.44217269 -0.03020816 -0.03757831 0.00113517 VJTU 2 Mu2.0011 In2.004 -0.22854545 -0.00003426 0.00280093 -0.00000010 VJTU 2 Mu2.0012 In2.004 -0.20445575 0.00170159 0.00693398 0.00001180 VJTU 2 Mu2.0001 In2.005 -0.64709147 -0.00161569 -0.00174434 0.00000282 VJTU 2 Mu2.0002 In2.005 -0.61595332 0.00068139 0.00070985 0.00000048 VJTU 2 Mu2.0003 In2.005 -0.60884519 0.00572992 0.00655798 0.00003758 VJTU 2 Mu2.0004 In2.005 -0.60861320 0.00101529 0.00124155 0.00000126 VJTU 2 Mu2.0005 In2.005 -0.59186363 0.00037224 0.00042810 0.00000016 VJTU 2 Mu2.0006 In2.005 -0.59064558 0.00059614 0.00085497 0.00000051 VJTU 2 Mu2.0007 In2.005 -0.57036692 -0.00069975 -0.00115069 0.00000081 VJTU 2 Mu2.0008 In2.005 -0.56655589 -0.00124927 -0.00150416 0.00000188 VJTU 2 Mu2.0009 In2.005 -0.53069243 0.02952448 0.03544953 0.00104663 VJTU 2 Mu2.0010 In2.005 -0.49221416 -0.00488373 -0.00590486 0.00002884 VJTU 2 Mu2.0011 In2.005 -0.27858692 0.00042246 -0.00311139 -0.00000131 VJTU 2 Mu2.0012 In2.005 -0.25449722 0.00098853 0.00456954 0.00000452 VJTU 2 Mu2.0001 In2.006 -0.67870247 -0.00019539 -0.00020556 0.00000004 VJTU 2 Mu2.0002 In2.006 -0.64756432 0.00030200 0.00037795 0.00000011 VJTU 2 Mu2.0003 In2.006 -0.64045619 0.00076743 0.00088355 0.00000068 VJTU 2 Mu2.0004 In2.006 -0.64022420 -0.00002455 -0.00009034 0.00000000 VJTU 2 Mu2.0005 In2.006 -0.62347462 -0.00009074 -0.00011706 0.00000001 VJTU 2 Mu2.0006 In2.006 -0.62225658 0.00048595 0.00092707 0.00000045 VJTU 2 Mu2.0007 In2.006 -0.60197792 0.00100975 0.00151764 0.00000153 VJTU 2 Mu2.0008 In2.006 -0.59816688 -0.00027663 -0.00036850 0.00000010 VJTU 2 Mu2.0009 In2.006 -0.56230342 0.00469252 0.00554355 0.00002601 VJTU 2 Mu2.0010 In2.006 -0.52382515 0.00041263 0.00053202 0.00000022 VJTU 2 Mu2.0011 In2.006 -0.31019792 -0.00051660 -0.00108454 0.00000056 VJTU 2 Mu2.0012 In2.006 -0.28610822 0.00007981 0.00037998 0.00000003 VJTU 3 Mu3.0001 In3.004 -0.50189368 0.00182338 0.00226389 0.00000413 VJTU 3 Mu3.0002 In3.004 -0.47768530 0.00046725 0.00057131 0.00000027 VJTU 3 Mu3.0003 In3.004 -0.45395593 -0.00010659 -0.00010956 0.00000001 VJTU 3 Mu3.0004 In3.004 -0.44321513 -0.00028550 -0.00033133 0.00000009 VJTU 3 Mu3.0005 In3.004 -0.42374092 0.01096710 0.01363346 0.00014952 VJTU 3 Mu3.0006 In3.004 -0.38549464 -0.00206690 -0.00251322 0.00000519 VJTU 3 Mu3.0007 In3.004 -0.16562663 0.00004108 -0.00017611 -0.00000001 VJTU 3 Mu3.0008 In3.004 -0.14031889 0.00010021 -0.00064531 -0.00000006 VJTU 3 Mu3.0001 In3.005 -0.59376642 -0.00074974 -0.00088602 0.00000066 VJTU 3 Mu3.0002 In3.005 -0.56955804 -0.00010005 -0.00009274 0.00000001 VJTU 3 Mu3.0003 In3.005 -0.54582867 -0.00016515 -0.00020264 0.00000003 VJTU 3 Mu3.0004 In3.005 -0.53508787 -0.00000544 -0.00001697 0.00000000 VJTU 3 Mu3.0005 In3.005 -0.51561365 -0.00401228 -0.00499736 0.00002005 VJTU 3 Mu3.0006 In3.005 -0.47736738 -0.00643278 -0.00882515 0.00005677 VJTU 3 Mu3.0007 In3.005 -0.25749937 -0.00060319 -0.00001058 0.00000001 VJTU 3 Mu3.0008 In3.005 -0.23219163 -0.00051973 -0.00004917 0.00000003 VJTU 3 Mu3.0001 In3.006 -0.60200289 -0.00028004 -0.00030938 0.00000009 VJTU 3 Mu3.0002 In3.006 -0.57779451 0.00032756 0.00041492 0.00000014 VJTU 3 Mu3.0003 In3.006 -0.55406514 -0.00014600 -0.00014538 0.00000002 VJTU 3 Mu3.0004 In3.006 -0.54332434 -0.00025380 -0.00031951 0.00000008 VJTU 3 Mu3.0005 In3.006 -0.52385013 -0.00088705 -0.00111490 0.00000099 VJTU 3 Mu3.0006 In3.006 -0.48560385 -0.00530018 -0.00646196 0.00003425 VJTU 3 Mu3.0007 In3.006 -0.26573585 0.00163362 0.00299357 0.00000489 VJTU 3 Mu3.0008 In3.006 -0.24042811 0.00070348 0.00033190 0.00000023 VJTU 3 Mu3.0001 In3.007 -0.62744491 0.00367281 0.00425172 0.00001562 VJTU 3 Mu3.0002 In3.007 -0.60323653 0.00099956 0.00113375 0.00000113 VJTU 3 Mu3.0003 In3.007 -0.57950716 -0.00052923 -0.00058791 0.00000031 VJTU 3 Mu3.0004 In3.007 -0.56876636 -0.00073479 -0.00087447 0.00000064 VJTU 3 Mu3.0005 In3.007 -0.54929215 0.02385387 0.02852877 0.00068052 VJTU 3 Mu3.0006 In3.007 -0.51104587 -0.00555407 -0.00692081 0.00003844 VJTU 3 Mu3.0007 In3.007 -0.29117786 -0.00032079 -0.00120006 0.00000038 VJTU 3 Mu3.0008 In3.007 -0.26587012 -0.00006961 -0.00293419 0.00000020 VJTU 4 Mu4.0001 In4.002 -0.59028435 0.00056380 0.00066830 0.00000038 VJTU 4 Mu4.0002 In4.002 -0.58427558 0.00017258 0.00016656 0.00000003 VJTU 4 Mu4.0003 In4.002 -0.56619466 -0.00028579 -0.00031468 0.00000009 VJTU 4 Mu4.0004 In4.002 -0.55896784 -0.00001551 0.00000080 0.00000000 VJTU 4 Mu4.0005 In4.002 -0.55203808 -0.00361482 -0.00442906 0.00001601 VJTU 4 Mu4.0006 In4.002 -0.54579731 -0.00055716 -0.00065149 0.00000036 VJTU 4 Mu4.0007 In4.002 -0.52794838 0.00509185 0.00591898 0.00003014 VJTU 4 Mu4.0008 In4.002 -0.52048957 0.00009202 0.00012422 0.00000001 VJTU 4 Mu4.0009 In4.002 -0.47388531 -0.01667285 -0.02120695 0.00035358 VJTU 4 Mu4.0010 In4.002 -0.44979562 0.02401250 0.02852573 0.00068497 VJTU 4 Mu4.0011 In4.002 -0.24690918 -0.00066990 -0.00038072 0.00000026 VJTU 4 Mu4.0012 In4.002 -0.20843091 -0.00085748 -0.00539579 0.00000463 VJTU 4 Mu4.0001 In4.003 -0.60429619 0.00012271 0.00014742 0.00000002 VJTU 4 Mu4.0002 In4.003 -0.59828742 0.00012910 0.00014858 0.00000002 VJTU 4 Mu4.0003 In4.003 -0.58020650 -0.00119121 -0.00133554 0.00000159 VJTU 4 Mu4.0004 In4.003 -0.57297968 -0.00040460 -0.00051490 0.00000021 VJTU 4 Mu4.0005 In4.003 -0.56604992 -0.00242121 -0.00282915 0.00000685 VJTU 4 Mu4.0006 In4.003 -0.55980915 -0.00071995 -0.00086881 0.00000063 VJTU 4 Mu4.0007 In4.003 -0.54196022 0.00869584 0.01030370 0.00008960 VJTU 4 Mu4.0008 In4.003 -0.53450141 -0.00012212 -0.00014135 0.00000002 VJTU 4 Mu4.0009 In4.003 -0.48789715 -0.01024421 -0.01243157 0.00012735 VJTU 4 Mu4.0010 In4.003 -0.46380746 0.04399421 0.05375046 0.00236471 VJTU 4 Mu4.0011 In4.003 -0.26092102 -0.00100924 -0.00298071 0.00000301 VJTU 4 Mu4.0012 In4.003 -0.22244275 -0.00256472 -0.01177816 0.00003021 VJTIM 1 Mu1.0001 In1.007 In1.006 -0.20139158 -0.00144555 -0.00140596 0.00000203 VJTIM 1 Mu1.0002 In1.007 In1.006 -0.17717806 -0.00183588 -0.00172431 0.00000317 VJTIM 1 Mu1.0003 In1.007 In1.006 -0.15345382 0.00026869 0.00022042 0.00000006 VJTIM 1 Mu1.0004 In1.007 In1.006 -0.14271303 -0.00037368 -0.00030370 0.00000011 VJTIM 1 Mu1.0005 In1.007 In1.006 -0.12323881 0.00273698 0.00173397 0.00000475 VJTIM 1 Mu1.0006 In1.007 In1.006 -0.08499254 -0.00088315 -0.00045497 0.00000040 VJTIM 1 Mu1.0001 In1.008 In1.004 0.29654943 -0.00003799 0.00003683 0.00000000 VJTIM 1 Mu1.0001 In1.008 In1.005 0.27118260 0.00013894 -0.00012145 -0.00000002 VJTIM 1 Mu1.0002 In1.008 In1.005 0.29539612 0.00011482 -0.00015381 -0.00000002 VJTIM 1 Mu1.0001 In1.008 In1.006 -0.28629738 0.00004843 0.00004276 0.00000000 VJTIM 1 Mu1.0002 In1.008 In1.006 -0.26208386 -0.00001558 -0.00002225 0.00000000 VJTIM 1 Mu1.0003 In1.008 In1.006 -0.23835963 0.00004434 0.00002934 0.00000000 VJTIM 1 Mu1.0004 In1.008 In1.006 -0.22761883 0.00021233 0.00016886 0.00000004 VJTIM 1 Mu1.0005 In1.008 In1.006 -0.20814462 0.00025884 0.00020148 0.00000005 VJTIM 1 Mu1.0006 In1.008 In1.006 -0.16989834 -0.00017637 -0.00012060 0.00000002 VJTIM 1 Mu1.0001 In1.008 In1.007 -0.34810256 -0.00037721 -0.00035602 0.00000013 VJTIM 1 Mu1.0002 In1.008 In1.007 -0.32388903 -0.00032739 -0.00044304 0.00000015 VJTIM 1 Mu1.0003 In1.008 In1.007 -0.30016480 0.00015475 0.00016974 0.00000003 VJTIM 1 Mu1.0004 In1.008 In1.007 -0.28942400 -0.00000434 -0.00007654 0.00000000 VJTIM 1 Mu1.0005 In1.008 In1.007 -0.26994979 0.00000654 -0.00000364 0.00000000 VJTIM 1 Mu1.0006 In1.008 In1.007 -0.23170352 0.00031970 0.00022228 0.00000007 VJTIM 1 Mu1.0001 In1.009 In1.004 0.27190389 0.00010952 -0.00008788 -0.00000001 VJTIM 1 Mu1.0002 In1.009 In1.004 0.29611742 0.00047521 -0.00055175 -0.00000026 VJTIM 1 Mu1.0001 In1.009 In1.005 0.24653706 0.00000918 0.00000676 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.005 0.27075059 -0.00004035 0.00003247 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.005 0.29447482 -0.00002488 0.00002491 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.006 -0.31094291 0.00225039 0.00234484 0.00000528 VJTIM 1 Mu1.0002 In1.009 In1.006 -0.28672939 0.00115861 0.00138668 0.00000161 VJTIM 1 Mu1.0003 In1.009 In1.006 -0.26300516 -0.00012335 -0.00010098 0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.006 -0.25226436 0.00093744 0.00098685 0.00000093 VJTIM 1 Mu1.0005 In1.009 In1.006 -0.23279015 0.00264444 0.00209396 0.00000554 VJTIM 1 Mu1.0006 In1.009 In1.006 -0.19454387 0.00124256 0.00126331 0.00000157 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.37274809 0.00082410 0.00082498 0.00000068 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.34853457 0.00011259 0.00012844 0.00000001 VJTIM 1 Mu1.0003 In1.009 In1.007 -0.32481033 -0.00017236 -0.00017106 0.00000003 VJTIM 1 Mu1.0004 In1.009 In1.007 -0.31406954 0.00069759 0.00078320 0.00000055 VJTIM 1 Mu1.0005 In1.009 In1.007 -0.29459532 0.00036068 0.00045364 0.00000016 VJTIM 1 Mu1.0006 In1.009 In1.007 -0.25634905 0.00462615 0.00481762 0.00002229 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.45765389 -0.00037515 -0.00037354 0.00000014 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.43344037 -0.00036753 -0.00042441 0.00000016 VJTIM 1 Mu1.0003 In1.009 In1.008 -0.40971614 0.00004381 0.00005336 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.008 -0.39897534 -0.00035888 -0.00042757 0.00000015 VJTIM 1 Mu1.0005 In1.009 In1.008 -0.37950113 -0.00056910 -0.00044965 0.00000026 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.34125485 -0.00021986 -0.00033933 0.00000007 VJTIM 1 Mu1.0001 In1.010 In1.004 0.22175096 0.00026272 -0.00020895 -0.00000005 VJTIM 1 Mu1.0002 In1.010 In1.004 0.24596448 0.00051845 -0.00058059 -0.00000030 VJTIM 1 Mu1.0003 In1.010 In1.004 0.26968871 0.00000757 -0.00001042 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.004 0.28042951 0.00071752 -0.00071104 -0.00000051 VJTIM 1 Mu1.0005 In1.010 In1.004 0.29990372 -0.00006648 -0.00006030 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.005 0.19638413 -0.00010645 0.00010800 -0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.005 0.22059765 0.00006342 -0.00007088 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.005 0.24432188 0.00004004 -0.00004319 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.005 0.25506268 -0.00034214 0.00034821 -0.00000012 VJTIM 1 Mu1.0005 In1.010 In1.005 0.27453689 -0.00029587 0.00042319 -0.00000013 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.36109585 0.00316413 0.00369334 0.00001169 VJTIM 1 Mu1.0002 In1.010 In1.006 -0.33688233 0.00228119 0.00282387 0.00000644 VJTIM 1 Mu1.0003 In1.010 In1.006 -0.31315810 -0.00007840 -0.00007997 0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.006 -0.30241730 0.00139151 0.00142924 0.00000199 VJTIM 1 Mu1.0005 In1.010 In1.006 -0.28294309 -0.00135932 -0.00116697 0.00000159 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.24469681 0.00231409 0.00236613 0.00000548 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.42290102 0.00104885 0.00097871 0.00000103 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.39868750 -0.00012226 -0.00015491 0.00000002 VJTIM 1 Mu1.0003 In1.010 In1.007 -0.37496327 -0.00010917 -0.00012133 0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.007 -0.36422247 0.00092875 0.00100296 0.00000093 VJTIM 1 Mu1.0005 In1.010 In1.007 -0.34474826 0.00060489 0.00067728 0.00000041 VJTIM 1 Mu1.0006 In1.010 In1.007 -0.30650198 0.00351561 0.00447913 0.00001575 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.50780683 -0.00020443 -0.00031082 0.00000006 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.48359331 -0.00006853 -0.00019969 0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.45986908 -0.00001370 -0.00002784 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.008 -0.44912828 -0.00053334 -0.00053202 0.00000028 VJTIM 1 Mu1.0005 In1.010 In1.008 -0.42965406 0.00040220 0.00030640 0.00000012 VJTIM 1 Mu1.0006 In1.010 In1.008 -0.39140779 -0.00042750 -0.00042268 0.00000018 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.53245236 -0.00006864 -0.00003751 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.50823884 0.00020897 0.00023731 0.00000005 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.48451461 -0.00015513 -0.00018653 0.00000003 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.47377381 0.00000547 -0.00001679 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.45429960 0.00066039 0.00058926 0.00000039 VJTIM 1 Mu1.0006 In1.010 In1.009 -0.41605332 0.00409261 0.00441353 0.00001806 VJTIM 1 Mu1.0001 In2.004 In2.002 0.25194201 -0.00001437 0.00001238 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.002 0.27615553 0.00013286 -0.00013600 -0.00000002 VJTIM 1 Mu1.0003 In2.004 In2.002 0.29987976 -0.00076883 0.00088559 -0.00000068 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.37461291 -0.00090296 -0.00092837 0.00000084 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.35039939 -0.00015069 -0.00017606 0.00000003 VJTIM 1 Mu1.0003 In2.004 In2.003 -0.32667516 0.00320273 0.00367316 0.00001176 VJTIM 1 Mu1.0004 In2.004 In2.003 -0.31593436 -0.00308252 -0.00305068 0.00000940 VJTIM 1 Mu1.0005 In2.004 In2.003 -0.29646015 -0.00002324 -0.00005942 0.00000000 VJTIM 1 Mu1.0006 In2.004 In2.003 -0.25821387 -0.00099920 -0.00107132 0.00000107 VJTIM 1 Mu1.0001 In2.005 In2.002 0.20190054 -0.00017302 0.00013328 -0.00000002 VJTIM 1 Mu1.0002 In2.005 In2.002 0.22611406 -0.00008036 0.00007990 -0.00000001 VJTIM 1 Mu1.0003 In2.005 In2.002 0.24983830 0.00094440 -0.00103440 -0.00000098 VJTIM 1 Mu1.0004 In2.005 In2.002 0.26057909 -0.00104645 0.00123776 -0.00000130 VJTIM 1 Mu1.0005 In2.005 In2.002 0.28005331 -0.00019649 0.00020583 -0.00000004 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.42465438 0.00170647 0.00168043 0.00000287 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.40044086 0.00011215 0.00014026 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.37671663 -0.00315936 -0.00365613 0.00001155 VJTIM 1 Mu1.0004 In2.005 In2.003 -0.36597583 0.00296369 0.00314422 0.00000932 VJTIM 1 Mu1.0005 In2.005 In2.003 -0.34650162 0.00015564 0.00016813 0.00000003 VJTIM 1 Mu1.0006 In2.005 In2.003 -0.30825534 0.00184320 0.00202855 0.00000374 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.54173150 -0.00013418 -0.00008083 0.00000001 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.51751798 0.00016352 0.00016998 0.00000003 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.49379375 -0.00301560 -0.00338285 0.00001020 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.48305295 0.00288658 0.00270636 0.00000781 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.46357874 -0.00004390 -0.00008821 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.42533246 -0.00011342 -0.00014866 0.00000002 VJTIM 1 Mu1.0001 In2.006 In2.002 0.17028955 0.00013693 -0.00008826 -0.00000001 VJTIM 1 Mu1.0002 In2.006 In2.002 0.19450307 0.00005666 -0.00004556 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.002 0.21822730 0.00021061 -0.00020631 -0.00000004 VJTIM 1 Mu1.0004 In2.006 In2.002 0.22896810 0.00064944 -0.00056776 -0.00000037 VJTIM 1 Mu1.0005 In2.006 In2.002 0.24844231 0.00017103 -0.00017421 -0.00000003 VJTIM 1 Mu1.0006 In2.006 In2.002 0.28668859 0.00090311 -0.00096298 -0.00000087 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.45626538 -0.00196615 -0.00191979 0.00000377 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.43205185 0.00001143 0.00000868 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.40832762 -0.00051037 -0.00062210 0.00000032 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.39758682 -0.00138191 -0.00150799 0.00000208 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.37811261 -0.00049354 -0.00056953 0.00000028 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.33986634 -0.00226784 -0.00250163 0.00000567 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.57334250 0.00005097 0.00002071 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.54912898 0.00000000 0.00001308 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.52540475 -0.00041548 -0.00046496 0.00000019 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.51466395 0.00036267 0.00031538 0.00000011 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.49518974 0.00007533 0.00005780 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.45694346 -0.00009677 -0.00009812 0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.62338397 0.00049016 0.00040150 0.00000020 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.59917045 -0.00001346 -0.00000831 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.57544622 -0.00009534 -0.00009844 0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.56470542 0.00063951 0.00061621 0.00000039 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.54523120 0.00014733 0.00015258 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.50698493 0.00072683 0.00079969 0.00000058 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.42203693 0.00031470 0.00025584 0.00000008 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.39782340 -0.00008283 -0.00005910 0.00000000 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.37409917 0.00010779 0.00013148 0.00000001 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.36335838 -0.00003159 -0.00001927 0.00000000 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.34388416 0.00107449 0.00047832 0.00000051 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.30563789 -0.00024608 -0.00011662 0.00000003 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.43027340 -0.00013089 0.00014619 -0.00000002 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.40605988 0.00022434 0.00016297 0.00000004 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.38233565 0.00007812 0.00006730 0.00000001 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.37159485 0.00009695 0.00006546 0.00000001 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.35212064 -0.00164852 -0.00030266 0.00000050 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.31387436 0.00034523 0.00011568 0.00000004 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.52214614 0.00015558 0.00000473 0.00000000 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.49793262 -0.00029040 -0.00027604 0.00000008 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.47420839 -0.00021029 -0.00015875 0.00000003 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.46346759 -0.00001741 -0.00002134 0.00000000 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.44399338 0.00059607 0.00005845 0.00000003 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.40574710 0.00143646 0.00022596 0.00000032 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.45571542 0.00007201 0.00004710 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.43150189 -0.00002883 -0.00001838 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.40777766 0.00002909 -0.00003029 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.39703687 -0.00002688 -0.00004264 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.37756265 0.00030862 0.00014080 0.00000004 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.33931638 -0.00002954 0.00002302 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.54758816 -0.00124843 -0.00097246 0.00000121 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.52337463 -0.00032417 -0.00040136 0.00000013 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.49965040 -0.00024584 -0.00011753 0.00000003 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.48890960 -0.00004718 -0.00011750 0.00000001 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.46943539 -0.00245494 -0.00108243 0.00000266 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.43118912 0.00038855 0.00007440 0.00000003 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.55582463 0.00003169 -0.00042468 -0.00000001 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.53161111 -0.00088147 -0.00065638 0.00000058 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.50788688 -0.00007786 -0.00009195 0.00000001 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.49714608 -0.00016340 -0.00008964 0.00000001 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.47767187 0.00345064 0.00072051 0.00000249 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.43942559 -0.00090539 -0.00021171 0.00000019 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.51729995 0.00013027 0.00009427 0.00000001 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.49308643 -0.00016936 -0.00013567 0.00000002 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.46936220 -0.00092371 -0.00091724 0.00000085 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.45862140 0.00156637 0.00166157 0.00000260 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.43914719 -0.00012586 -0.00013333 0.00000002 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.40090091 0.00001530 0.00003446 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.008 0.27945414 0.00011417 -0.00009964 -0.00000001 VJTIM 2 Mu2.0002 In2.002 In1.008 0.28546741 -0.00004131 0.00005523 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.25480861 -0.00009107 0.00009371 -0.00000001 VJTIM 2 Mu2.0002 In2.002 In1.009 0.26082188 -0.00024273 0.00026163 -0.00000006 VJTIM 2 Mu2.0003 In2.002 In1.009 0.27889830 -0.00035807 0.00040418 -0.00000014 VJTIM 2 Mu2.0004 In2.002 In1.009 0.28612576 -0.00007079 0.00005888 0.00000000 VJTIM 2 Mu2.0005 In2.002 In1.009 0.29305488 0.00040885 -0.00048190 -0.00000020 VJTIM 2 Mu2.0006 In2.002 In1.009 0.29930015 -0.00057437 0.00068895 -0.00000040 VJTIM 2 Mu2.0001 In2.002 In1.010 0.20465567 0.00007720 -0.00004246 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.010 0.21066894 -0.00053030 0.00052958 -0.00000028 VJTIM 2 Mu2.0003 In2.002 In1.010 0.22874537 -0.00036227 0.00040782 -0.00000015 VJTIM 2 Mu2.0004 In2.002 In1.010 0.23597283 0.00006606 -0.00007045 0.00000000 VJTIM 2 Mu2.0005 In2.002 In1.010 0.24290195 0.00041417 -0.00046334 -0.00000019 VJTIM 2 Mu2.0006 In2.002 In1.010 0.24914721 -0.00124055 0.00135575 -0.00000168 VJTIM 2 Mu2.0007 In2.002 In1.010 0.26699164 0.00218704 -0.00260386 -0.00000569 VJTIM 2 Mu2.0008 In2.002 In1.010 0.27445110 0.00031561 -0.00036139 -0.00000011 VJTIM 2 Mu2.0001 In2.003 In1.006 -0.20038981 0.00080560 0.00065377 0.00000053 VJTIM 2 Mu2.0002 In2.003 In1.006 -0.19437654 -0.00057824 -0.00056321 0.00000033 VJTIM 2 Mu2.0003 In2.003 In1.006 -0.17630011 -0.00262802 -0.00216677 0.00000569 VJTIM 2 Mu2.0004 In2.003 In1.006 -0.16907265 -0.00152516 -0.00138081 0.00000211 VJTIM 2 Mu2.0005 In2.003 In1.006 -0.16214353 0.00018102 0.00013859 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.006 -0.15589827 -0.00122717 -0.00102905 0.00000126 VJTIM 2 Mu2.0007 In2.003 In1.006 -0.13805383 0.00016618 0.00017912 0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.006 -0.13059438 -0.00236871 -0.00175886 0.00000417 VJTIM 2 Mu2.0009 In2.003 In1.006 -0.08399077 -0.00020250 -0.00011562 0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.006 -0.05990107 -0.00035395 -0.00012299 0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.007 -0.26219498 -0.00002138 -0.00002307 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.007 -0.25618171 -0.00141198 -0.00154219 0.00000218 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.23810528 -0.00018942 -0.00022908 0.00000004 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.23087782 0.00056062 0.00059123 0.00000033 VJTIM 2 Mu2.0005 In2.003 In1.007 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Mu2.0008 In2.003 In1.008 -0.27730536 0.00030146 0.00042432 0.00000013 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.23070174 0.00002351 0.00008179 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.20661205 -0.00048013 -0.00032603 0.00000016 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.37174632 -0.00079790 -0.00080844 0.00000065 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.36573305 0.00110900 0.00131289 0.00000146 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.34765662 0.00111010 0.00124292 0.00000138 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.34042916 -0.00011395 -0.00014119 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.33350004 0.00024514 0.00019818 0.00000005 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.32725478 0.00229123 0.00266249 0.00000610 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.30941034 -0.00455748 -0.00496763 0.00002264 VJTIM 2 Mu2.0008 In2.003 In1.009 -0.30195089 -0.00050315 -0.00055615 0.00000028 VJTIM 2 Mu2.0009 In2.003 In1.009 -0.25534728 -0.00019541 -0.00044892 0.00000009 VJTIM 2 Mu2.0010 In2.003 In1.009 -0.23125758 -0.00401975 -0.00249505 0.00001003 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.42189925 -0.00121576 -0.00114703 0.00000139 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.41588598 0.00229232 0.00272663 0.00000625 VJTIM 2 Mu2.0003 In2.003 In1.010 -0.39780956 0.00153960 0.00175233 0.00000270 VJTIM 2 Mu2.0004 In2.003 In1.010 -0.39058210 -0.00046507 -0.00054260 0.00000025 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.38365298 0.00046326 0.00049086 0.00000023 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.37740771 0.00429791 0.00511323 0.00002198 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.35956328 -0.00634789 -0.00766059 0.00004863 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.35210383 -0.00102639 -0.00121532 0.00000125 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.30550021 -0.00148222 -0.00144081 0.00000214 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.28141052 0.00275511 0.00235637 0.00000649 VJTIM 2 Mu2.0001 In2.004 In1.004 0.26537988 -0.00006340 0.00001660 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.27139315 0.00009736 -0.00010819 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.004 0.28946958 0.00006161 -0.00020114 -0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.004 0.29669704 0.00025322 -0.00029113 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24001305 0.00000318 0.00000219 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.005 0.24602632 -0.00004535 0.00005453 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.005 0.26410275 0.00001336 -0.00002401 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.005 0.27133021 0.00021109 -0.00021634 -0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.005 0.27825933 0.00017506 -0.00031453 -0.00000006 VJTIM 2 Mu2.0006 In2.004 In1.005 0.28450459 0.00040247 -0.00045165 -0.00000018 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31746693 -0.00174178 -0.00173815 0.00000303 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.31145366 0.00022299 0.00026349 0.00000006 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.29337723 -0.00180692 -0.00174876 0.00000316 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.28614977 0.00055688 0.00065874 0.00000037 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.27922065 -0.00030767 -0.00030009 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.27297539 -0.00063354 -0.00074529 0.00000047 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.25513096 -0.00130215 -0.00134717 0.00000175 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.24767150 -0.00185631 -0.00202821 0.00000376 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.20106789 0.00039419 0.00038557 0.00000015 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.17697819 -0.00047196 -0.00040401 0.00000019 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37927210 0.00055203 0.00054637 0.00000030 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.37325883 0.00055188 0.00065167 0.00000036 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.35518241 -0.00020557 -0.00020895 0.00000004 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.34795495 -0.00038946 -0.00045503 0.00000018 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.34102583 0.00108252 0.00131385 0.00000142 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.33478056 -0.00220788 -0.00259414 0.00000573 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.31693613 0.00049100 0.00079728 0.00000039 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.30947668 0.00071024 0.00080565 0.00000057 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.26287306 -0.00428756 -0.00423826 0.00001817 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.23878337 -0.00381693 -0.00314273 0.00001200 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.46417791 0.00037754 0.00034101 0.00000013 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.45816464 -0.00008175 -0.00008260 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.44008821 0.00030650 0.00022890 0.00000007 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.43286075 -0.00030839 -0.00031724 0.00000010 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.42593163 0.00010861 0.00010742 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.41968637 0.00005659 0.00009031 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.40184193 0.00039226 0.00048089 0.00000019 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.39438248 0.00019220 0.00027087 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.34777887 -0.00053651 -0.00057654 0.00000031 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.32368917 -0.00034776 -0.00023335 0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48882344 0.00010772 0.00013577 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.48281017 -0.00036427 -0.00050047 0.00000018 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.46473374 0.00031458 0.00036851 0.00000012 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.45750628 0.00015381 0.00019553 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.45057716 -0.00095073 -0.00103525 0.00000098 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.44433190 0.00174868 0.00206323 0.00000361 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.42648747 -0.00194823 -0.00200798 0.00000391 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.41902801 -0.00045342 -0.00053695 0.00000024 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.37242440 -0.00203679 -0.00147571 0.00000301 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.34833470 -0.00351274 -0.00240346 0.00000844 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53897638 0.00032629 0.00031484 0.00000010 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.53296311 -0.00102149 -0.00113500 0.00000116 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.51488668 0.00063308 0.00073059 0.00000046 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.50765922 0.00045630 0.00049687 0.00000023 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.50073010 -0.00143219 -0.00181643 0.00000260 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.49448484 0.00365914 0.00419402 0.00001535 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.47664040 -0.00309564 -0.00378366 0.00001171 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.46918095 -0.00087895 -0.00100781 0.00000089 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.42257734 0.00051207 0.00025877 0.00000013 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.39848764 0.00216860 0.00188409 0.00000409 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21533841 0.00007301 -0.00001146 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.22135168 -0.00022940 0.00023290 -0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.004 0.23942811 -0.00043285 0.00033319 -0.00000014 VJTIM 2 Mu2.0004 In2.005 In1.004 0.24665557 -0.00036357 0.00040088 -0.00000015 VJTIM 2 Mu2.0005 In2.005 In1.004 0.25358469 0.00017510 -0.00019029 -0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.004 0.25982995 -0.00000191 0.00000348 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.004 0.27767438 0.00105595 -0.00105802 -0.00000112 VJTIM 2 Mu2.0008 In2.005 In1.004 0.28513384 -0.00005213 0.00006244 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.005 0.18997158 0.00013874 -0.00010183 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.005 0.19598485 0.00037673 -0.00035997 -0.00000014 VJTIM 2 Mu2.0003 In2.005 In1.005 0.21406128 0.00004483 -0.00004257 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.005 0.22128874 -0.00027706 0.00028443 -0.00000008 VJTIM 2 Mu2.0005 In2.005 In1.005 0.22821786 -0.00010506 0.00025094 -0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.005 0.23446312 0.00007651 -0.00007942 -0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.005 0.25230755 -0.00040864 0.00026855 -0.00000011 VJTIM 2 Mu2.0008 In2.005 In1.005 0.25976701 -0.00005008 0.00005247 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.36750840 0.00224072 0.00233590 0.00000523 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.36149513 -0.00070808 -0.00084790 0.00000060 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.34341870 -0.00208123 -0.00209553 0.00000436 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.33619124 -0.00175579 -0.00213522 0.00000375 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.32926212 0.00040673 0.00041122 0.00000017 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.32301686 -0.00024028 -0.00026836 0.00000006 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.30517243 0.00189802 0.00207175 0.00000393 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.29771297 -0.00035906 -0.00042412 0.00000015 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.25110936 -0.00067860 -0.00063160 0.00000043 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.22701966 -0.00005407 -0.00005468 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42931357 -0.00083128 -0.00076756 0.00000064 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.42330030 -0.00202726 -0.00238374 0.00000483 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.40522388 0.00009693 0.00009292 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.39799642 0.00090141 0.00107702 0.00000097 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.39106730 -0.00147014 -0.00171483 0.00000252 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.38482203 -0.00046592 -0.00055343 0.00000026 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.36697760 0.00234331 0.00268817 0.00000630 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.35951815 0.00029238 0.00034009 0.00000010 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.31291453 0.00578567 0.00594706 0.00003441 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.28882483 -0.00331842 -0.00306536 0.00001017 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51421938 -0.00011068 -0.00016432 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.50820611 0.00007930 0.00010967 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.49012968 0.00051742 0.00046853 0.00000024 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.48290222 0.00009663 0.00020474 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.47597310 -0.00012486 -0.00012007 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.46972784 0.00000315 0.00000537 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.45188340 -0.00072459 -0.00077339 0.00000056 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.44442395 0.00005429 0.00007800 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.39782034 0.00082258 0.00079547 0.00000065 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.37373064 -0.00038717 -0.00033182 0.00000013 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53886491 -0.00010308 -0.00016290 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.53285164 0.00166490 0.00185008 0.00000308 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.51477521 0.00004618 0.00010675 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.50754775 -0.00026325 -0.00031480 0.00000008 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.50061863 0.00113312 0.00117638 0.00000133 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.49437337 0.00014728 0.00018880 0.00000003 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.47652894 -0.00035315 -0.00027003 0.00000010 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.46906948 0.00005690 0.00006671 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.42246587 0.00260763 0.00207045 0.00000540 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.39837617 -0.00233163 -0.00162287 0.00000378 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58901784 -0.00015644 -0.00021927 0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.58300457 0.00305067 0.00330605 0.00001009 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.56492815 0.00008759 0.00009124 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.55770069 -0.00081275 -0.00088804 0.00000072 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.55077157 0.00084031 0.00142862 0.00000120 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.54452630 0.00061267 0.00071742 0.00000044 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.52668187 -0.00027493 -0.00056673 0.00000016 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.51922242 -0.00016133 -0.00019252 0.00000003 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.47261880 -0.00018589 0.00002602 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.44852911 0.00107382 0.00082064 0.00000088 VJTIM 2 Mu2.0001 In2.006 In1.004 0.18372741 -0.00001632 0.00002360 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.004 0.18974068 -0.00001372 0.00002424 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.20781711 0.00023262 -0.00021785 -0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.004 0.21504457 -0.00005105 0.00005259 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.004 0.22197369 -0.00006644 0.00002710 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.004 0.22821895 -0.00008108 0.00007572 -0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.004 0.24606339 -0.00147593 0.00145427 -0.00000215 VJTIM 2 Mu2.0008 In2.006 In1.004 0.25352284 0.00002587 -0.00002603 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.005 0.15836058 0.00009466 -0.00004947 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.16437385 0.00004507 -0.00003793 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.18245028 -0.00009921 0.00007795 -0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.005 0.18967774 -0.00010760 0.00008679 -0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.005 0.19660686 0.00011162 -0.00007156 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.005 0.20285212 0.00003285 -0.00002958 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.005 0.22069656 0.00049850 -0.00046528 -0.00000023 VJTIM 2 Mu2.0008 In2.006 In1.005 0.22815601 0.00000137 0.00000254 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.27475962 -0.00147073 0.00162366 -0.00000239 VJTIM 2 Mu2.0010 In2.006 In1.005 0.29884932 0.00024682 -0.00030639 -0.00000008 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.39911940 0.00010368 0.00010672 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.39310613 -0.00007271 -0.00011042 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.37502970 0.00033620 0.00040121 0.00000013 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.36780224 -0.00028256 -0.00034052 0.00000010 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.36087312 0.00055486 0.00057756 0.00000032 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.35462786 0.00007029 0.00005558 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.33678342 -0.00277226 -0.00305357 0.00000847 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.32932397 -0.00001277 -0.00000648 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.28272036 -0.00263212 -0.00274049 0.00000721 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.25863066 0.00030211 0.00027272 0.00000008 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.46092457 -0.00184754 -0.00171979 0.00000318 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.45491130 -0.00030771 -0.00035565 0.00000011 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.43683487 0.00060575 0.00061749 0.00000037 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.42960741 0.00015270 0.00018589 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.42267829 -0.00087146 -0.00092442 0.00000081 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.41643303 0.00005957 0.00004800 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.39858860 -0.00155456 -0.00169531 0.00000264 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.39112914 -0.00000562 -0.00000012 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.34452553 0.00343482 0.00362541 0.00001245 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.32043583 -0.00074306 -0.00076725 0.00000057 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.54583037 -0.00007827 -0.00005912 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.53981710 -0.00005584 0.00000135 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.52174068 -0.00010557 -0.00013020 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.51451322 0.00004774 0.00004608 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.50758410 0.00026411 0.00012683 0.00000003 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.50133883 0.00006727 0.00006652 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.48349440 0.00086915 0.00097156 0.00000084 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.47603495 -0.00001763 -0.00001608 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.42943133 0.00114995 0.00124957 0.00000144 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.40534164 -0.00006593 -0.00004309 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57047591 0.00006392 0.00001527 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.56446264 0.00026347 0.00028171 0.00000007 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.54638621 0.00009460 0.00008956 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.53915875 -0.00002999 -0.00005067 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.53222963 0.00013500 0.00015364 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.009 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0.00000026 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.48177012 0.00049110 0.00051755 0.00000025 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.47431066 0.00100042 0.00087666 0.00000088 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.42770705 0.00012401 -0.00005098 -0.00000001 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.40361735 0.00028894 0.00012741 0.00000004 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.43256670 0.00040188 0.00043484 0.00000017 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.42655343 0.00006598 0.00007475 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.40847700 0.00173000 0.00200493 0.00000347 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.40124955 0.00023459 0.00022776 0.00000005 VJTIM 2 Mu2.0005 In4.003 In3.004 -0.39432043 0.00002872 0.00004184 0.00000000 VJTIM 2 Mu2.0006 In4.003 In3.004 -0.38807516 0.00011813 0.00012370 0.00000001 VJTIM 2 Mu2.0007 In4.003 In3.004 -0.37023073 0.00011203 0.00017533 0.00000002 VJTIM 2 Mu2.0008 In4.003 In3.004 -0.36277128 0.00078441 0.00077319 0.00000061 VJTIM 2 Mu2.0009 In4.003 In3.004 -0.31616766 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0.00000072 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.51987165 0.00017541 0.00015476 0.00000003 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.51362639 0.00050342 0.00043252 0.00000022 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.49578196 0.00067398 0.00066247 0.00000045 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.48832250 0.00238675 0.00220784 0.00000527 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.44171889 0.00026420 0.00023011 0.00000006 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.41762919 0.00044609 0.00010343 0.00000005 VJTIM 3 Mu3.0001 In3.004 In1.006 -0.25454362 -0.00014102 -0.00014362 0.00000002 VJTIM 3 Mu3.0002 In3.004 In1.006 -0.22923973 -0.00002193 -0.00007339 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.006 -0.21629734 0.00006389 -0.00000568 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.006 -0.21285113 0.00011343 0.00004068 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.006 -0.19099345 -0.00007143 -0.00007076 0.00000001 VJTIM 3 Mu3.0006 In3.004 In1.006 -0.18876143 0.00004766 0.00006198 0.00000000 VJTIM 3 Mu3.0007 In3.004 In1.006 -0.17437286 0.00014150 0.00007291 0.00000001 VJTIM 3 Mu3.0008 In3.004 In1.006 -0.15028316 -0.00138730 -0.00110342 0.00000153 VJTIM 3 Mu3.0009 In3.004 In1.006 -0.13814458 0.00019252 0.00013440 0.00000003 VJTIM 3 Mu3.0010 In3.004 In1.006 -0.11284069 0.00033503 0.00016870 0.00000006 VJTIM 3 Mu3.0001 In3.004 In1.007 -0.31634879 -0.00096789 -0.00107682 0.00000104 VJTIM 3 Mu3.0002 In3.004 In1.007 -0.29104490 0.00043913 0.00048704 0.00000021 VJTIM 3 Mu3.0003 In3.004 In1.007 -0.27810251 -0.00028274 -0.00035221 0.00000010 VJTIM 3 Mu3.0004 In3.004 In1.007 -0.27465630 0.00002222 0.00005344 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.25279863 -0.00050150 -0.00058172 0.00000029 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.25056660 0.00018344 0.00017463 0.00000003 VJTIM 3 Mu3.0007 In3.004 In1.007 -0.23617803 0.00006965 0.00002651 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.21208833 -0.00093102 -0.00091033 0.00000085 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.19994975 0.00037595 0.00025126 0.00000009 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.17464586 0.00158944 0.00134664 0.00000214 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.40125459 0.00003821 0.00003379 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.37595071 0.00006651 0.00007716 0.00000001 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.36300832 0.00001582 0.00004181 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.008 -0.35956210 -0.00001367 0.00001107 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.008 -0.33770443 0.00004990 0.00004259 0.00000000 VJTIM 3 Mu3.0006 In3.004 In1.008 -0.33547241 -0.00008024 -0.00008663 0.00000001 VJTIM 3 Mu3.0007 In3.004 In1.008 -0.32108384 0.00016856 0.00016185 0.00000003 VJTIM 3 Mu3.0008 In3.004 In1.008 -0.29699414 0.00045857 0.00052598 0.00000024 VJTIM 3 Mu3.0009 In3.004 In1.008 -0.28485555 -0.00011701 -0.00013384 0.00000002 VJTIM 3 Mu3.0010 In3.004 In1.008 -0.25955167 0.00007514 0.00005340 0.00000000 VJTIM 3 Mu3.0001 In3.004 In1.009 -0.42590013 0.00061630 0.00067766 0.00000042 VJTIM 3 Mu3.0002 In3.004 In1.009 -0.40059624 -0.00033712 -0.00037302 0.00000013 VJTIM 3 Mu3.0003 In3.004 In1.009 -0.38765385 0.00034181 0.00041881 0.00000014 VJTIM 3 Mu3.0004 In3.004 In1.009 -0.38420764 0.00003946 -0.00000259 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.36234996 0.00086886 0.00091764 0.00000080 VJTIM 3 Mu3.0006 In3.004 In1.009 -0.36011794 0.00005550 0.00004384 0.00000000 VJTIM 3 Mu3.0007 In3.004 In1.009 -0.34572937 0.00059121 0.00066602 0.00000039 VJTIM 3 Mu3.0008 In3.004 In1.009 -0.32163967 -0.00016937 -0.00016926 0.00000003 VJTIM 3 Mu3.0009 In3.004 In1.009 -0.30950109 -0.00000201 0.00000051 0.00000000 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.28419720 0.00075704 0.00050670 0.00000038 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.47605306 0.00122402 0.00139843 0.00000171 VJTIM 3 Mu3.0002 In3.004 In1.010 -0.45074918 -0.00052001 -0.00060142 0.00000031 VJTIM 3 Mu3.0003 In3.004 In1.010 -0.43780679 0.00055015 0.00066950 0.00000037 VJTIM 3 Mu3.0004 In3.004 In1.010 -0.43436057 -0.00004113 -0.00003904 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.010 -0.41250290 0.00100176 0.00124235 0.00000124 VJTIM 3 Mu3.0006 In3.004 In1.010 -0.41027088 0.00005241 0.00003372 0.00000000 VJTIM 3 Mu3.0007 In3.004 In1.010 -0.39588230 0.00078654 0.00080597 0.00000063 VJTIM 3 Mu3.0008 In3.004 In1.010 -0.37179261 -0.00041603 -0.00046982 0.00000020 VJTIM 3 Mu3.0009 In3.004 In1.010 -0.35965402 -0.00034860 -0.00021705 0.00000008 VJTIM 3 Mu3.0010 In3.004 In1.010 -0.33435014 -0.00007183 -0.00003272 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.004 0.23643045 0.00014431 -0.00016525 -0.00000002 VJTIM 3 Mu3.0002 In3.005 In1.004 0.26173434 0.00001001 -0.00001209 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.004 0.27467673 0.00012708 -0.00010930 -0.00000001 VJTIM 3 Mu3.0004 In3.005 In1.004 0.27812294 -0.00009603 0.00009555 -0.00000001 VJTIM 3 Mu3.0005 In3.005 In1.004 0.29998062 -0.00012567 0.00015310 -0.00000002 VJTIM 3 Mu3.0001 In3.005 In1.005 0.21106362 0.00002411 -0.00002032 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.005 0.23636751 -0.00006749 0.00006724 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.005 0.24930990 0.00014825 -0.00021901 -0.00000003 VJTIM 3 Mu3.0004 In3.005 In1.005 0.25275611 -0.00016000 0.00014771 -0.00000002 VJTIM 3 Mu3.0005 In3.005 In1.005 0.27461379 -0.00015111 0.00016765 -0.00000003 VJTIM 3 Mu3.0006 In3.005 In1.005 0.27684581 -0.00001804 0.00003652 0.00000000 VJTIM 3 Mu3.0007 In3.005 In1.005 0.29123438 -0.00021507 0.00026814 -0.00000006 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.34641636 0.00006693 -0.00006276 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.32111247 -0.00015404 -0.00013801 0.00000002 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.30817008 -0.00016902 -0.00007716 0.00000001 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.30472387 -0.00005816 -0.00007480 0.00000000 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.28286619 -0.00031019 -0.00012729 0.00000004 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.28063417 -0.00017598 -0.00013548 0.00000002 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.26624560 -0.00035799 -0.00028191 0.00000010 VJTIM 3 Mu3.0008 In3.005 In1.006 -0.24215590 0.00230135 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0.00015034 0.00000002 VJTIM 4 Mu4.0010 In3.004 In2.006 -0.35209566 -0.00009489 -0.00009545 0.00000001 VJTIM 4 Mu4.0001 In3.005 In2.002 0.22643880 0.00012773 -0.00013110 -0.00000002 VJTIM 4 Mu4.0002 In3.005 In2.002 0.25758144 -0.00010781 0.00009794 -0.00000001 VJTIM 4 Mu4.0003 In3.005 In2.002 0.26468508 -0.00027552 0.00033002 -0.00000009 VJTIM 4 Mu4.0004 In3.005 In2.002 0.26491707 0.00010021 -0.00011498 -0.00000001 VJTIM 4 Mu4.0005 In3.005 In2.002 0.28167114 -0.00048356 0.00051836 -0.00000025 VJTIM 4 Mu4.0006 In3.005 In2.002 0.28288533 -0.00017619 0.00017697 -0.00000003 VJTIM 4 Mu4.0001 In3.005 In2.003 -0.40011612 -0.00052597 -0.00051788 0.00000027 VJTIM 4 Mu4.0002 In3.005 In2.003 -0.36897348 -0.00022431 -0.00023457 0.00000005 VJTIM 4 Mu4.0003 In3.005 In2.003 -0.36186985 0.00098074 0.00076771 0.00000075 VJTIM 4 Mu4.0004 In3.005 In2.003 -0.36163785 -0.00245011 -0.00253949 0.00000622 VJTIM 4 Mu4.0005 In3.005 In2.003 -0.34488378 0.00107844 0.00115996 0.00000125 VJTIM 4 Mu4.0006 In3.005 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0.00000078 VJTIM 4 Mu4.0009 In3.006 In2.003 -0.29195356 -0.00328695 -0.00079943 0.00000263 VJTIM 4 Mu4.0010 In3.006 In2.003 -0.25347529 -0.00489944 -0.00072387 0.00000355 VJTIM 4 Mu4.0001 In3.006 In2.004 -0.52542972 -0.00005221 -0.00001768 0.00000000 VJTIM 4 Mu4.0002 In3.006 In2.004 -0.49428708 0.00039705 0.00038011 0.00000015 VJTIM 4 Mu4.0003 In3.006 In2.004 -0.48718344 0.00017548 -0.00008313 -0.00000001 VJTIM 4 Mu4.0004 In3.006 In2.004 -0.48695145 0.00001141 -0.00004759 0.00000000 VJTIM 4 Mu4.0005 In3.006 In2.004 -0.47019738 0.00065820 0.00059209 0.00000039 VJTIM 4 Mu4.0006 In3.006 In2.004 -0.46898319 0.00005123 0.00006511 0.00000000 VJTIM 4 Mu4.0007 In3.006 In2.004 -0.44870517 -0.00056444 0.00023483 -0.00000013 VJTIM 4 Mu4.0008 In3.006 In2.004 -0.44489350 -0.00015906 -0.00024934 0.00000004 VJTIM 4 Mu4.0009 In3.006 In2.004 -0.40903068 0.00132121 0.00021791 0.00000029 VJTIM 4 Mu4.0010 In3.006 In2.004 -0.37055241 -0.00494785 -0.00141494 0.00000700 VJTIM 4 Mu4.0001 In3.006 In2.005 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VJTIM 4 Mu4.0004 In3.006 In2.006 -0.56860392 0.00011658 0.00012324 0.00000001 VJTIM 4 Mu4.0005 In3.006 In2.006 -0.55184985 -0.00000876 0.00000345 0.00000000 VJTIM 4 Mu4.0006 In3.006 In2.006 -0.55063566 -0.00083698 -0.00082199 0.00000069 VJTIM 4 Mu4.0007 In3.006 In2.006 -0.53035764 -0.00049794 -0.00064120 0.00000032 VJTIM 4 Mu4.0008 In3.006 In2.006 -0.52654596 0.00006063 0.00008987 0.00000001 VJTIM 4 Mu4.0009 In3.006 In2.006 -0.49068315 -0.00071119 -0.00017902 0.00000013 VJTIM 4 Mu4.0010 In3.006 In2.006 -0.45220488 0.00001264 -0.00004730 0.00000000 VJTIM 4 Mu4.0001 In3.007 In2.002 0.19276031 -0.00029129 0.00027188 -0.00000008 VJTIM 4 Mu4.0002 In3.007 In2.002 0.22390295 0.00015141 -0.00014304 -0.00000002 VJTIM 4 Mu4.0003 In3.007 In2.002 0.23100658 -0.00001599 0.00003323 0.00000000 VJTIM 4 Mu4.0004 In3.007 In2.002 0.23123858 -0.00082643 0.00084026 -0.00000069 VJTIM 4 Mu4.0005 In3.007 In2.002 0.24799265 0.00044931 -0.00043706 -0.00000020 VJTIM 4 Mu4.0006 In3.007 In2.002 0.24920684 0.00021454 -0.00022368 -0.00000005 VJTIM 4 Mu4.0007 In3.007 In2.002 0.26948485 -0.00034767 0.00041702 -0.00000014 VJTIM 4 Mu4.0008 In3.007 In2.002 0.27329653 0.00111391 -0.00125244 -0.00000140 VJTIM 4 Mu4.0001 In3.007 In2.003 -0.43379461 0.00155240 0.00185776 0.00000288 VJTIM 4 Mu4.0002 In3.007 In2.003 -0.40265197 0.00012154 0.00008464 0.00000001 VJTIM 4 Mu4.0003 In3.007 In2.003 -0.39554834 0.00042444 0.00040321 0.00000017 VJTIM 4 Mu4.0004 In3.007 In2.003 -0.39531634 0.00469564 0.00520519 0.00002444 VJTIM 4 Mu4.0005 In3.007 In2.003 -0.37856227 -0.00116863 -0.00117700 0.00000138 VJTIM 4 Mu4.0006 In3.007 In2.003 -0.37734809 0.00047344 0.00048871 0.00000023 VJTIM 4 Mu4.0007 In3.007 In2.003 -0.35707007 0.00070138 0.00077203 0.00000054 VJTIM 4 Mu4.0008 In3.007 In2.003 -0.35325839 -0.00315504 -0.00331431 0.00001046 VJTIM 4 Mu4.0009 In3.007 In2.003 -0.31739557 0.00001822 -0.00005512 0.00000000 VJTIM 4 Mu4.0010 In3.007 In2.003 -0.27891730 0.00233656 0.00229591 0.00000536 VJTIM 4 Mu4.0001 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0.00041762 0.00000014 VJTIM 4 Mu4.0004 In3.007 In2.005 -0.56243494 -0.00035795 -0.00025288 0.00000009 VJTIM 4 Mu4.0005 In3.007 In2.005 -0.54568087 -0.00019019 -0.00018046 0.00000003 VJTIM 4 Mu4.0006 In3.007 In2.005 -0.54446668 0.00239980 0.00225045 0.00000540 VJTIM 4 Mu4.0007 In3.007 In2.005 -0.52418866 0.00216339 0.00223562 0.00000484 VJTIM 4 Mu4.0008 In3.007 In2.005 -0.52037698 -0.00102701 -0.00092558 0.00000095 VJTIM 4 Mu4.0009 In3.007 In2.005 -0.48451417 0.00036338 0.00007887 0.00000003 VJTIM 4 Mu4.0010 In3.007 In2.005 -0.44603590 -0.00046675 -0.00058325 0.00000027 VJTIM 4 Mu4.0001 In3.007 In2.006 -0.63252420 0.00033502 0.00035441 0.00000012 VJTIM 4 Mu4.0002 In3.007 In2.006 -0.60138156 -0.00031938 -0.00020353 0.00000007 VJTIM 4 Mu4.0003 In3.007 In2.006 -0.59427793 0.00039928 0.00020481 0.00000008 VJTIM 4 Mu4.0004 In3.007 In2.006 -0.59404593 0.00040926 0.00042533 0.00000017 VJTIM 4 Mu4.0005 In3.007 In2.006 -0.57729186 -0.00003754 -0.00002171 0.00000000 VJTIM 4 Mu4.0006 In3.007 In2.006 -0.57607767 0.00073436 0.00063243 0.00000046 VJTIM 4 Mu4.0007 In3.007 In2.006 -0.55579966 -0.00274129 -0.00278926 0.00000765 VJTIM 4 Mu4.0008 In3.007 In2.006 -0.55198798 -0.00011790 -0.00011178 0.00000001 VJTIM 4 Mu4.0009 In3.007 In2.006 -0.51612516 0.00016989 0.00008142 0.00000001 VJTIM 4 Mu4.0010 In3.007 In2.006 -0.47764689 -0.00023831 -0.00026084 0.00000006 VJTIM 4 Mu4.0001 In4.002 In1.004 0.24701615 0.00021067 -0.00021602 -0.00000005 VJTIM 4 Mu4.0002 In4.002 In1.004 0.27815880 -0.00035083 0.00035982 -0.00000013 VJTIM 4 Mu4.0003 In4.002 In1.004 0.28526243 -0.00011401 0.00010317 -0.00000001 VJTIM 4 Mu4.0004 In4.002 In1.004 0.28549442 0.00019219 -0.00018511 -0.00000004 VJTIM 4 Mu4.0001 In4.002 In1.005 0.22164932 -0.00000169 -0.00000539 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.005 0.25279197 0.00033810 -0.00035509 -0.00000012 VJTIM 4 Mu4.0003 In4.002 In1.005 0.25989560 -0.00002272 0.00001558 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.005 0.26012759 0.00004935 -0.00004405 0.00000000 VJTIM 4 Mu4.0005 In4.002 In1.005 0.27688166 0.00051272 -0.00058591 -0.00000030 VJTIM 4 Mu4.0006 In4.002 In1.005 0.27809585 -0.00001876 0.00002902 0.00000000 VJTIM 4 Mu4.0007 In4.002 In1.005 0.29837387 0.00014639 -0.00004737 -0.00000001 VJTIM 4 Mu4.0001 In4.002 In1.006 -0.33583066 0.00020852 0.00018007 0.00000004 VJTIM 4 Mu4.0002 In4.002 In1.006 -0.30468801 -0.00038897 -0.00047608 0.00000019 VJTIM 4 Mu4.0003 In4.002 In1.006 -0.29758438 0.00003505 -0.00000558 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.006 -0.29735239 0.00357714 0.00371025 0.00001327 VJTIM 4 Mu4.0005 In4.002 In1.006 -0.28059832 -0.00137220 -0.00158399 0.00000217 VJTIM 4 Mu4.0006 In4.002 In1.006 -0.27938413 -0.00076660 -0.00085980 0.00000066 VJTIM 4 Mu4.0007 In4.002 In1.006 -0.25910611 -0.00027385 -0.00030962 0.00000008 VJTIM 4 Mu4.0008 In4.002 In1.006 -0.25529443 -0.00323567 -0.00361638 0.00001170 VJTIM 4 Mu4.0009 In4.002 In1.006 -0.21943161 -0.00019326 -0.00019850 0.00000004 VJTIM 4 Mu4.0010 In4.002 In1.006 -0.18095335 0.00240468 0.00220570 0.00000530 VJTIM 4 Mu4.0001 In4.002 In1.007 -0.39763583 0.00013468 0.00014567 0.00000002 VJTIM 4 Mu4.0002 In4.002 In1.007 -0.36649319 -0.00141548 -0.00159352 0.00000226 VJTIM 4 Mu4.0003 In4.002 In1.007 -0.35938955 0.00027031 0.00033142 0.00000009 VJTIM 4 Mu4.0004 In4.002 In1.007 -0.35915756 0.00163781 0.00173639 0.00000284 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.34240349 -0.00233163 -0.00283173 0.00000660 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.34118930 0.00048148 0.00052574 0.00000025 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.32091128 -0.00175276 -0.00224284 0.00000393 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.31709960 -0.00032458 -0.00026732 0.00000009 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.28123679 -0.00049799 -0.00046067 0.00000023 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.24275852 0.00396778 0.00361277 0.00001433 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.48254163 -0.00040120 -0.00030977 0.00000012 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.45139899 0.00016528 0.00016137 0.00000003 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.44429536 -0.00001069 0.00000788 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.44406336 -0.00038815 -0.00048515 0.00000019 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.42730929 0.00035122 0.00043147 0.00000015 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.42609511 0.00001878 0.00004036 0.00000000 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.40581709 0.00017931 0.00025297 0.00000005 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.40200541 0.00082496 0.00104183 0.00000086 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.36614259 -0.00000362 0.00003443 0.00000000 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.32766432 -0.00053461 -0.00077777 0.00000042 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.50718717 0.00015114 0.00008802 0.00000001 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.47604452 0.00151377 0.00155991 0.00000236 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.46894089 -0.00055435 -0.00046410 0.00000026 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.46870890 -0.00076684 -0.00084705 0.00000065 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.45195483 0.00158234 0.00193033 0.00000305 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.45074064 0.00022344 0.00024232 0.00000005 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.43046262 0.00435916 0.00484129 0.00002110 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.42665094 -0.00058512 -0.00067364 0.00000039 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.39078813 -0.00053800 -0.00056777 0.00000031 VJTIM 4 Mu4.0010 In4.002 In1.009 -0.35230986 0.00266262 0.00186441 0.00000496 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.55734010 -0.00007361 -0.00009508 0.00000001 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.52619746 0.00211695 0.00223109 0.00000472 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.51909383 -0.00025992 -0.00028794 0.00000007 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.51886183 -0.00080030 -0.00092879 0.00000074 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.50210776 0.00292807 0.00347384 0.00001017 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.50089357 0.00033060 0.00021663 0.00000007 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.48061556 0.00566696 0.00651803 0.00003694 VJTIM 4 Mu4.0008 In4.002 In1.010 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Mu4.0005 In4.003 In1.005 0.26286982 0.00071773 -0.00078319 -0.00000056 VJTIM 4 Mu4.0006 In4.003 In1.005 0.26408401 -0.00002374 0.00002117 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.005 0.28436203 0.00002018 0.00030545 0.00000001 VJTIM 4 Mu4.0008 In4.003 In1.005 0.28817371 -0.00012407 0.00016875 -0.00000002 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.34984250 0.00084536 0.00085576 0.00000072 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.31869985 -0.00026922 -0.00032061 0.00000009 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.31159622 0.00012910 0.00011229 0.00000001 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.31136423 0.00414866 0.00417936 0.00001734 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.29461016 -0.00171269 -0.00194799 0.00000334 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.29339597 -0.00057705 -0.00065430 0.00000038 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.27311795 0.00023663 0.00018025 0.00000004 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.26930627 -0.00353257 -0.00401023 0.00001417 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.23344346 -0.00019250 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4 Mu4.0005 In4.003 In1.009 -0.46596667 0.00256456 0.00303776 0.00000779 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.46475248 -0.00000952 -0.00003963 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.44447446 0.00390800 0.00410986 0.00001606 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.44066278 -0.00064588 -0.00074894 0.00000048 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.40479997 0.00094107 0.00055130 0.00000052 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.36632170 0.00584836 0.00400431 0.00002342 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.57135194 -0.00035280 -0.00035940 0.00000013 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.54020930 0.00171381 0.00180927 0.00000310 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.53310567 0.00040992 0.00061601 0.00000025 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.53287367 -0.00110918 -0.00121968 0.00000135 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.51611960 0.00514721 0.00596085 0.00003068 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.51490541 -0.00010979 -0.00020823 0.00000002 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.49462740 0.00568182 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0.00008371 -0.00011827 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In1.010 In1.010 0.29202946 0.00025272 -0.00031145 -0.00000008 VJAIP 1 Mu1.0001 Se1.015 In1.010 In1.010 0.28637297 0.00005951 -0.00007554 0.00000000 VJAIP 1 Mu1.0001 Se1.016 In1.010 In1.010 0.29829140 0.00000311 -0.00000492 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.004 0.29465697 0.00000917 -0.00000234 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.24461551 0.00017299 -0.00021857 -0.00000004 VJAIP 1 Mu1.0002 Se1.014 In2.005 In2.005 0.28286178 -0.00025582 0.00030825 -0.00000008 VJAIP 1 Mu1.0001 Se1.015 In2.005 In2.005 0.27720529 0.00024765 -0.00031062 -0.00000008 VJAIP 1 Mu1.0001 Se1.016 In2.005 In2.005 0.28912372 -0.00006530 0.00007882 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.26304598 0.00005261 -0.00006789 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.004 0.29563576 0.00002120 -0.00000717 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.21300451 -0.00004018 0.00004365 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.25125078 0.00019888 -0.00023496 -0.00000005 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.24559429 -0.00043263 0.00052469 -0.00000023 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.005 0.28384057 0.00175560 -0.00219633 -0.00000386 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.25751272 0.00002322 -0.00002810 0.00000000 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.005 0.29575900 -0.00011763 0.00014627 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.18139351 0.00009172 -0.00010706 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.21963979 0.00006401 -0.00007536 0.00000000 VJAIP 1 Mu1.0003 Se1.014 In2.006 In2.006 0.29779255 -0.00013344 0.00017411 -0.00000002 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.21398330 0.00031338 -0.00034034 -0.00000011 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.25222957 -0.00183607 0.00219129 -0.00000402 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.22590173 -0.00002271 0.00003584 0.00000000 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.006 0.26414800 -0.00015737 0.00019344 -0.00000003 VJAIP 1 Mu1.0001 Se1.017 In2.006 In2.006 0.27892398 0.00016240 -0.00023154 -0.00000004 VJAIP 1 Mu1.0001 Se1.018 In2.006 In2.006 0.29776937 -0.00034728 0.00043846 -0.00000015 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.005 0.28880032 -0.00001412 0.00002972 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.006 0.28056385 -0.00003213 0.00004548 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.25512183 -0.00010641 0.00008384 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In3.007 In3.007 0.29336811 -0.00001842 0.00000742 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In3.007 In3.007 0.28771162 0.00006718 -0.00008628 -0.00000001 VJAIP 1 Mu1.0001 Se1.016 In3.007 In3.007 0.29963005 0.00058033 -0.00075730 -0.00000044 VJAIP 1 Mu1.0001 Se2.009 In2.005 In1.010 0.28111440 -0.00019453 0.00023793 -0.00000005 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.009 0.29965633 0.00031462 -0.00040830 -0.00000013 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.24950340 0.00001968 -0.00000810 0.00000000 VJAIP 1 Mu1.0002 Se2.009 In2.006 In1.010 0.28774967 -0.00132465 0.00169608 -0.00000225 VJAIP 1 Mu1.0001 Se3.011 In3.005 In1.010 0.29585354 -0.00005724 0.00008227 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In3.006 In1.010 0.28761706 -0.00007432 0.00010398 -0.00000001 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.26217505 -0.00003153 0.00003558 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.005 0.29658048 -0.00027478 0.00035916 -0.00000010 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.26496948 0.00014695 -0.00017759 -0.00000003 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.005 0.28256864 0.00002730 -0.00004414 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.25095764 0.00006095 -0.00007618 0.00000000 VJAIP 1 Mu1.0002 Se3.011 In4.003 In2.006 0.28920392 -0.00032066 0.00042593 -0.00000014 VJAIP 1 Mu1.0001 Se3.012 In4.003 In2.006 0.29306276 -0.00004116 0.00005145 0.00000000 VJAIP 1 Mu1.0001 Se4.006 In3.006 In2.006 0.29309424 -0.00007119 0.00009717 -0.00000001 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.005 0.29926322 0.00011685 -0.00011853 -0.00000001 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.26765222 -0.00016941 0.00020804 -0.00000004 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.28561691 -0.00017353 0.00022152 -0.00000004 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.25400591 -0.00015091 0.00016827 -0.00000003 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27809561 0.00056367 -0.00074356 -0.00000042 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28659570 0.00101356 -0.00130892 -0.00000133 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29851413 0.00024093 -0.00029530 -0.00000007 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.28133713 0.00105032 -0.00133678 -0.00000140 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.24972613 0.00211425 -0.00254680 -0.00000538 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.27381583 -0.00046649 0.00060074 -0.00000028 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29607627 0.00094946 -0.00123338 -0.00000117 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28783979 -0.00026619 0.00036938 -0.00000010 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.29400878 0.00027043 -0.00033289 -0.00000009 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.26239778 0.00016942 -0.00020870 -0.00000004 VJAIP 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28648747 0.00006068 -0.00008064 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In3.006 In1.010 0.29847248 -0.00013510 0.00017843 -0.00000002 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27303046 0.00005762 -0.00004540 0.00000000 VJAIP 3 Mu3.0002 Se1.014 In3.007 In1.010 0.29833435 -0.00001021 0.00000740 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27582489 -0.00001391 0.00001608 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29342405 -0.00026740 0.00035055 -0.00000009 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26181305 -0.00000904 0.00000947 0.00000000 VJAIP 3 Mu3.0002 Se1.014 In4.003 In2.006 0.28711694 -0.00004112 0.00005420 0.00000000 VJAIP 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29440284 0.00025334 -0.00033059 -0.00000008 VJAIP 3 Mu3.0001 Se2.009 In3.006 In2.006 0.29419270 0.00004223 -0.00006100 0.00000000 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.26875068 -0.00019899 0.00027116 -0.00000005 VJAIP 3 Mu3.0002 Se2.009 In3.007 In2.006 0.29405457 0.00022620 -0.00028394 -0.00000006 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28008368 0.00004962 -0.00006033 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.27091600 -0.00004521 0.00006192 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.005 In2.005 0.29621989 -0.00004392 0.00006634 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.004 0.28934648 0.00001259 -0.00001771 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.23930501 -0.00003177 0.00004075 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.26460889 -0.00001116 0.00001410 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28141013 -0.00000337 0.00000836 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.20769401 0.00001865 -0.00001936 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.23299790 0.00008836 -0.00010216 -0.00000001 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.24979913 -0.00001624 0.00002180 0.00000000 VJAIP 3 Mu3.0002 Se3.012 In2.006 In2.006 0.27510302 0.00003615 -0.00004575 0.00000000 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.28282124 0.00000086 -0.00000070 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.28142233 0.00001467 -0.00000882 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28556085 0.00006727 -0.00009020 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27578904 0.00003322 -0.00004056 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29916356 0.00017295 -0.00024644 -0.00000004 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26755257 0.00003682 -0.00005491 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27372155 0.00003061 -0.00001747 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24211055 0.00002254 -0.00002452 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.28058882 -0.00010266 0.00012926 -0.00000001 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27470034 -0.00018837 0.00028223 -0.00000005 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28661877 -0.00009143 0.00012289 -0.00000001 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29900303 0.00003836 -0.00006126 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28077476 -0.00004724 0.00006763 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29931670 0.00001574 -0.00002596 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24916377 0.00000993 -0.00001526 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28764204 -0.00016425 0.00020480 -0.00000003 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29126889 -0.00004270 0.00006557 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28625194 0.00001222 -0.00002051 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25464094 0.00000264 -0.00000609 0.00000000 VJAIP 4 Mu4.0002 Se4.006 In2.006 In2.006 0.29311921 -0.00015079 0.00018324 -0.00000003 VJAIM 1 Mu1.0001 Se1.014 In2.005 In2.004 0.29465697 0.00019954 -0.00028078 -0.00000006 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.26304598 -0.00003047 0.00003503 0.00000000 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.004 0.29563576 -0.00015650 0.00023332 -0.00000004 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.21300451 0.00006113 -0.00006636 0.00000000 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.25125078 -0.00031721 0.00037066 -0.00000012 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.24559429 -0.00037403 0.00044946 -0.00000017 VJAIM 1 Mu1.0002 Se1.015 In2.006 In2.005 0.28384057 0.00060856 -0.00074826 -0.00000046 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.25751272 -0.00009130 0.00010830 -0.00000001 VJAIM 1 Mu1.0002 Se1.016 In2.006 In2.005 0.29575900 0.00040169 -0.00049189 -0.00000020 VJAIM 1 Mu1.0001 Se1.014 In3.007 In3.005 0.28880032 0.00003951 -0.00004580 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In3.007 In3.006 0.28056385 -0.00003593 0.00003632 0.00000000 VJAIM 1 Mu1.0001 Se2.009 In2.005 In1.010 0.28111440 0.00002550 -0.00003609 0.00000000 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.009 0.29965633 0.00015231 -0.00021493 -0.00000003 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.24950340 -0.00018563 0.00023197 -0.00000004 VJAIM 1 Mu1.0002 Se2.009 In2.006 In1.010 0.28774967 -0.00077528 0.00099659 -0.00000077 VJAIM 1 Mu1.0001 Se3.011 In3.005 In1.010 0.29585354 -0.00009072 0.00011562 -0.00000001 VJAIM 1 Mu1.0001 Se3.011 In3.006 In1.010 0.28761706 0.00003697 -0.00004260 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.26217505 -0.00001928 0.00002203 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.005 0.29658048 -0.00038460 0.00048772 -0.00000019 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.26496948 0.00021941 -0.00026366 -0.00000006 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.005 0.28256864 -0.00014165 0.00018209 -0.00000003 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.25095764 0.00007093 -0.00008416 -0.00000001 VJAIM 1 Mu1.0002 Se3.011 In4.003 In2.006 0.28920392 -0.00046131 0.00058641 -0.00000027 VJAIM 1 Mu1.0001 Se3.012 In4.003 In2.006 0.29306276 -0.00009210 0.00011503 -0.00000001 VJAIM 1 Mu1.0001 Se4.006 In3.006 In2.006 0.29309424 -0.00008230 0.00011364 -0.00000001 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.005 0.29926322 0.00070099 -0.00094138 -0.00000066 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.26765222 -0.00023200 0.00027036 -0.00000006 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.28561691 -0.00004266 0.00005882 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.25400591 0.00024874 -0.00029145 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.27809561 0.00005889 -0.00007048 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28659570 0.00053451 -0.00068299 -0.00000037 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29851413 -0.00023911 0.00028832 -0.00000007 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.28133713 0.00052682 -0.00064529 -0.00000034 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29607627 0.00140265 -0.00181010 -0.00000254 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28783979 -0.00037700 0.00052279 -0.00000020 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.29400878 0.00038363 -0.00049544 -0.00000019 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.26239778 0.00024138 -0.00029928 -0.00000007 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28648747 0.00002284 -0.00002943 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In3.006 In1.010 0.29847248 -0.00001894 0.00000709 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27303046 0.00025452 -0.00027400 -0.00000007 VJAIM 3 Mu3.0002 Se1.014 In3.007 In1.010 0.29833435 -0.00006381 0.00007566 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27582489 -0.00006350 0.00008285 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29342405 0.00011224 -0.00014500 -0.00000002 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26181305 0.00000489 -0.00000528 0.00000000 VJAIM 3 Mu3.0002 Se1.014 In4.003 In2.006 0.28711694 0.00003040 -0.00003913 0.00000000 VJAIM 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29440284 -0.00040169 0.00051756 -0.00000021 VJAIM 3 Mu3.0001 Se2.009 In3.006 In2.006 0.29419270 -0.00007357 0.00010170 -0.00000001 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.26875068 0.00029580 -0.00040085 -0.00000012 VJAIM 3 Mu3.0002 Se2.009 In3.007 In2.006 0.29405457 -0.00033711 0.00042145 -0.00000014 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.28934648 -0.00001277 0.00001710 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.23930501 -0.00000046 -0.00000016 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.26460889 -0.00000017 0.00000047 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28141013 -0.00000007 -0.00000103 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28556085 0.00000259 -0.00000649 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.27578904 0.00002762 -0.00003927 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29916356 -0.00009000 0.00012362 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26755257 -0.00002208 0.00003166 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27372155 0.00019086 -0.00019771 -0.00000004 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24211055 0.00003801 -0.00003974 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.28058882 0.00003727 -0.00004393 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27470034 0.00023338 -0.00035889 -0.00000008 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28661877 -0.00005339 0.00005985 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.29900303 -0.00020574 0.00027742 -0.00000006 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28077476 -0.00002267 0.00002809 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29931670 0.00000631 -0.00000703 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.24916377 -0.00000353 0.00000519 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.28764204 -0.00001242 0.00001562 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29126889 0.00003463 -0.00005275 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28625194 -0.00002392 0.00002973 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9918 1.9915 1.9899 1.9891 1.9863 1.9845 1.9772 1.9753 1.9751 1 FE 1s 0.5827 -0.1018 0.0437 0.0477 0.0854 0.0175 -0.1142 -0.0006 -0.0668 -0.0881 2 FE 1s 1.0285 -0.1930 0.0823 0.0867 0.1547 0.0317 -0.2088 -0.0014 -0.1364 -0.1795 3 FE 1s 0.6676 -0.1289 0.0584 0.0794 0.1508 0.0330 -0.2259 -0.0007 -0.0966 -0.1287 4 FE 1s 0.0713 0.1555 -0.0620 -0.0395 -0.0648 -0.0042 0.0528 0.0009 0.1375 0.1819 5 FE 1s -0.0117 -0.0178 0.0060 -0.0046 -0.0095 -0.0040 0.0119 -0.0002 -0.0358 -0.0460 6 FE 1s 0.0065 -0.0071 0.0013 -0.0073 -0.0183 -0.0055 0.0432 0.0000 0.0028 0.0037 7 FE 2px 0.0000 0.0304 0.0650 0.0890 -0.0434 -0.0966 -0.0129 -0.0037 0.0239 -0.0172 8 FE 2px 0.0002 0.2003 0.4271 0.5896 -0.2863 -0.6463 -0.0860 -0.0253 0.1634 -0.1181 9 FE 2px 0.0003 0.1063 0.2304 0.2875 -0.1368 -0.3676 -0.0464 0.0022 0.0738 -0.0533 10 FE 2px -0.0001 0.0243 0.0676 0.0344 -0.0338 0.0997 0.0062 0.0027 -0.0591 0.0470 11 FE 2px -0.0008 0.0225 0.0522 0.1354 -0.0967 0.2424 0.0166 -0.0664 -0.0147 0.0118 12 FE 2pz 0.0001 -0.0536 0.0060 -0.0534 -0.1059 -0.0031 -0.0832 0.0001 0.0241 0.0300 13 FE 2pz 0.0008 -0.3513 0.0381 -0.3535 -0.6994 -0.0193 -0.5579 0.0004 0.1651 0.2053 14 FE 2pz -0.0071 -0.1924 0.0240 -0.1788 -0.3513 -0.0045 -0.3338 0.0001 0.0747 0.0928 15 FE 2pz 0.0196 -0.0869 0.0236 -0.0394 -0.1070 -0.0341 0.2512 -0.0002 -0.0506 -0.0678 16 FE 2pz 0.0263 -0.0042 -0.0043 -0.0332 -0.0769 -0.0218 0.1609 -0.0002 0.0099 0.0131 17 FE 3d0 0.0065 0.0098 -0.0035 0.0015 0.0064 -0.0008 0.0021 -0.0009 0.0368 0.0498 18 FE 3d0 0.0069 0.0092 -0.0035 -0.0019 -0.0029 -0.0023 0.0184 -0.0003 0.0232 0.0313 19 FE 3d0 0.0049 0.0041 -0.0035 -0.0103 -0.0204 -0.0034 0.0170 -0.0006 0.0000 0.0015 20 FE 3d1+ 0.0000 -0.0086 -0.0333 0.0648 -0.0355 0.0779 0.0055 -0.0608 0.1158 -0.0904 21 FE 3d1+ -0.0013 -0.0021 -0.0154 0.0633 -0.0391 0.0832 0.0076 -0.0505 0.0535 -0.0403 22 FE 3d1+ -0.0005 0.0147 0.0351 0.0884 -0.0633 0.1623 0.0111 -0.0487 0.0148 -0.0122 23 FE 3d2+ 0.0001 0.0037 0.0158 -0.0441 0.0250 -0.0459 -0.0031 -0.1099 -0.0332 0.0274 24 FE 3d2+ 0.0009 -0.0008 0.0035 -0.0390 0.0250 -0.0495 -0.0046 -0.0656 -0.0100 0.0077 25 FE 3d2+ 0.0003 -0.0138 -0.0309 -0.1021 0.0723 -0.1852 -0.0133 0.0337 -0.0266 0.0207 26 FE 4f0 -0.0003 0.0008 -0.0003 0.0002 -0.0007 0.0013 -0.0012 -0.0001 0.0001 0.0002 27 FE 4f1+ -0.0001 0.0002 0.0024 0.0004 -0.0016 -0.0012 -0.0017 0.0000 -0.0023 0.0022 28 FE 4f2+ 0.0001 -0.0010 -0.0021 -0.0005 -0.0003 -0.0005 0.0006 0.0041 0.0017 -0.0013 29 FE 4f3+ 0.0001 0.0019 -0.0003 0.0007 0.0009 -0.0002 -0.0003 0.0001 0.0004 0.0005 30 H1 1s 0.0009 0.0636 0.0427 -0.0823 -0.0128 0.0185 -0.0065 0.0397 0.0723 -0.2208 31 H1 1s 0.0005 0.0022 0.0245 0.0294 -0.0525 0.0890 0.0410 0.0038 0.0245 -0.0891 32 H2 1s 0.0015 0.0710 -0.0993 0.0195 -0.0937 -0.0247 -0.0241 -0.0434 -0.3115 -0.0860 33 H2 1s 0.0020 -0.0234 -0.0209 -0.0570 -0.0114 -0.1051 0.0594 -0.0050 -0.1227 -0.0400 34 O1 1s -0.0324 -0.3004 -0.2001 0.2425 0.0037 -0.0365 0.0503 0.0350 0.0266 -0.0234 35 O1 1s 0.0372 0.3564 0.2547 -0.2441 -0.0295 0.1067 -0.0509 -0.0960 -0.0527 0.0569 36 O1 2px -0.0151 -0.0159 -0.0060 -0.0503 -0.0263 0.0254 0.0076 0.0830 0.1455 -0.4518 37 O1 2px -0.0152 -0.0241 -0.0274 -0.0440 -0.0003 -0.0134 -0.0171 0.0770 0.1298 -0.3691 38 O1 2px 0.0008 0.0108 -0.0281 -0.0729 0.0522 -0.1065 -0.0361 0.0328 0.0476 -0.0509 39 O23 1s -0.0630 -0.3386 0.4514 -0.0931 0.2016 0.0287 0.1150 -0.0341 -0.0241 0.0215 40 O23 1s 0.0735 0.3820 -0.5450 0.0741 -0.2038 -0.0985 -0.1326 0.0959 0.0688 -0.0334 41 O23 2px 0.0149 0.0283 0.0407 0.0278 0.0240 0.0661 0.0025 0.7351 0.2280 0.1537 42 O23 2px 0.0155 0.0196 0.0131 0.0055 0.0206 0.0116 0.0186 0.6206 0.1902 0.1133 43 O23 2px 0.0005 -0.0437 -0.0457 -0.1562 0.1076 -0.2780 0.0098 0.1753 0.0285 -0.0108 44 O23 2py 0.0261 0.0097 -0.0384 -0.0079 0.0954 0.0092 -0.0004 -0.3200 0.6052 0.1189 45 O23 2py 0.0270 0.0071 -0.0527 -0.0165 0.0639 -0.0179 0.0318 -0.2626 0.4906 0.0847 46 O23 2py -0.0006 -0.0327 0.0195 0.0082 -0.0121 0.0261 0.0528 -0.0629 0.0607 -0.0237 47 N1 1s 0.0215 -0.0019 0.0183 0.0222 -0.1025 0.0711 0.1389 -0.0173 0.0032 0.0018 48 N1 2px -0.0458 0.0057 -0.0448 -0.0552 0.2427 -0.1762 -0.3352 0.0371 -0.0049 -0.0020 49 N1 2px -0.0373 -0.0153 -0.0914 -0.1378 0.2680 -0.3244 -0.2872 0.0736 0.0148 -0.0081 50 N1 2py -0.0792 0.0078 -0.0828 -0.1038 0.4263 -0.3215 -0.5813 0.0762 -0.0077 -0.0042 51 N1 2py -0.0654 0.0020 -0.0849 -0.1336 0.3833 -0.3493 -0.4826 0.0663 -0.0042 0.0093 52 N1 2pz -0.0636 0.0043 -0.0682 -0.0879 0.3446 -0.2660 -0.4657 0.0540 -0.0060 -0.0056 53 N1 2pz -0.0786 0.0177 -0.0769 -0.0815 0.4088 -0.2817 -0.5687 0.0789 0.0031 0.0097 54 N2 1s 0.0113 -0.0137 -0.0201 -0.0649 0.0029 -0.0985 0.0603 0.0170 -0.0005 0.0024 55 N2 2px 0.0483 -0.0683 -0.1003 -0.3164 0.0239 -0.4976 0.2888 0.0834 -0.0025 0.0074 56 N2 2px 0.0406 -0.0746 -0.1227 -0.3486 0.0841 -0.5743 0.2268 0.0936 -0.0025 -0.0015 57 N2 2pz -0.0336 0.0482 0.0729 0.2256 -0.0213 0.3565 -0.1992 -0.0533 -0.0002 -0.0047 58 N2 2pz -0.0413 0.0592 0.0793 0.2534 -0.0064 0.3948 -0.2484 -0.0778 0.0072 0.0005 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0005 1.0004 1.0000 0.0217 0.0201 0.0178 0.0146 0.0116 0.0111 0.0087 1 FE 1s 0.0003 0.0001 0.0003 0.2066 -0.0045 0.0048 0.1084 -0.0202 0.1725 0.0206 2 FE 1s 0.0012 0.0001 0.0011 0.5710 -0.0129 0.0129 0.3088 -0.0692 0.5628 0.0705 3 FE 1s -0.0008 0.0001 -0.0003 0.1204 -0.0015 0.0035 0.0532 0.0242 -0.1190 -0.0204 4 FE 1s 0.0470 0.0077 -0.0018 -1.5952 0.0364 -0.0366 -1.0075 0.1985 -1.9281 -0.2898 5 FE 1s -0.0090 -0.0016 0.0007 0.3737 -0.0095 0.0082 0.2406 -0.0854 0.8044 0.1435 6 FE 1s -0.0027 -0.0004 -0.0001 -0.0041 0.0003 -0.0003 -0.0010 0.0084 -0.0844 -0.0167 7 FE 2px -0.0003 0.0022 -0.0022 -0.0008 -0.0268 0.0029 -0.0004 -0.0438 -0.0040 -0.0686 8 FE 2px -0.0018 0.0157 -0.0161 -0.0065 -0.2186 0.0247 -0.0033 -0.3787 -0.0357 -0.6113 9 FE 2px -0.0001 -0.0020 0.0110 0.0018 0.0790 0.0094 0.0016 0.2096 0.0232 0.4484 10 FE 2px 0.0024 -0.0135 -0.0115 0.0098 0.3234 -0.1092 0.0054 0.5505 0.0374 0.7978 11 FE 2px -0.0019 0.0264 -0.0681 -0.0016 -0.0857 0.0277 -0.0013 0.1828 0.0176 -0.1510 12 FE 2pz 0.0008 0.0001 0.0001 -0.0252 0.0004 -0.0004 -0.0124 -0.0054 0.0695 0.0142 13 FE 2pz 0.0061 0.0010 0.0004 -0.2074 0.0038 -0.0032 -0.1056 -0.0458 0.5952 0.1264 14 FE 2pz 0.0035 0.0003 0.0002 0.0132 -0.0012 -0.0001 0.0342 0.0258 -0.3692 -0.0916 15 FE 2pz -0.0196 -0.0033 0.0002 0.4110 -0.0042 0.0038 0.2441 0.0609 -0.7074 -0.1472 16 FE 2pz 0.0138 0.0021 0.0003 0.0066 -0.0013 0.0018 -0.0186 -0.0186 0.2083 0.0335 17 FE 3d0 1.2160 0.1811 0.0278 0.1401 -0.0048 -0.0013 0.2177 0.0374 -0.4737 0.1504 18 FE 3d0 0.3499 0.0537 0.0084 -0.1045 0.0049 0.0035 -0.2665 -0.0508 0.6560 -0.2383 19 FE 3d0 0.0128 0.0026 0.0001 -0.0524 0.0003 0.0052 -0.1068 -0.0237 0.2676 -0.0269 20 FE 3d1+ 0.1236 -0.9476 0.8254 -0.0026 0.1516 0.1352 -0.0039 0.3891 0.0393 -0.5877 21 FE 3d1+ 0.0331 -0.2580 0.2114 0.0103 -0.0970 -0.2690 0.0076 -0.8581 -0.0813 1.2630 22 FE 3d1+ -0.0044 0.0431 -0.0838 -0.0058 -0.1594 0.0683 -0.0012 0.0500 0.0027 -0.0935 23 FE 3d2+ 0.1414 -0.7932 -0.9727 0.0046 0.2013 -0.0335 -0.0039 -0.5019 -0.0346 -0.0417 24 FE 3d2+ 0.0378 -0.2198 -0.2554 -0.0084 -0.2146 0.1230 0.0058 0.9537 0.0674 -0.1586 25 FE 3d2+ 0.0015 -0.0328 0.1124 0.0047 0.0429 -0.0774 0.0061 0.0832 0.0042 0.4032 26 FE 4f0 -0.0016 -0.0001 -0.0002 0.0086 -0.0004 -0.0001 0.0081 0.0005 -0.0224 0.0073 27 FE 4f1+ -0.0001 0.0002 0.0008 0.0006 0.0052 0.0020 0.0003 0.0138 -0.0023 -0.0054 28 FE 4f2+ 0.0000 -0.0002 -0.0015 -0.0001 0.0106 0.0010 -0.0002 -0.0096 -0.0043 -0.0128 29 FE 4f3+ -0.0001 0.0000 0.0000 0.0017 0.0006 -0.0002 -0.0019 0.0015 -0.0026 0.0060 30 H1 1s 0.0174 0.0220 -0.0310 0.0394 -0.0129 0.3415 -0.2648 0.0046 0.0679 0.0470 31 H1 1s 0.0026 0.0230 -0.0539 0.1595 -0.0517 0.4113 -0.1658 0.0171 0.0515 0.0341 32 H2 1s 0.0403 -0.0132 0.0325 0.1019 0.0111 -0.3316 -0.5350 -0.0194 0.1384 -0.0279 33 H2 1s 0.0109 -0.0210 0.0551 0.3491 0.0429 -0.3965 -0.3344 -0.0356 0.0957 0.0015 34 O1 1s 0.0057 0.0207 -0.0648 -0.2010 0.1194 0.2406 -0.3499 0.4376 0.0407 0.2953 35 O1 1s -0.0227 -0.0256 0.0972 0.0259 -0.0639 -0.1709 0.0586 -0.0770 -0.0715 0.1827 36 O1 2px 0.0284 0.0424 -0.0782 -0.4134 0.2002 -0.6442 0.2841 0.2777 0.1251 -0.0824 37 O1 2px 0.0350 0.0443 -0.0824 -0.0002 -0.0559 0.1631 -0.1295 0.0258 -0.0745 -0.1910 38 O1 2px 0.0129 0.0019 0.0032 -0.0992 -0.0157 0.0131 -0.0888 -0.1249 -0.0828 -0.1069 39 O23 1s 0.0152 -0.0176 0.0655 -0.3944 -0.1075 -0.2584 -0.7123 -0.4414 -0.0276 -0.0714 40 O23 1s -0.0479 0.0146 -0.0975 0.0363 0.0628 0.1616 0.1171 0.0909 -0.1317 -0.0455 41 O23 2px -0.0111 -0.1244 -0.0750 0.4324 -0.9073 -0.4821 -0.2919 0.3478 -0.0615 0.0507 42 O23 2px -0.0195 -0.1146 -0.0667 -0.0082 0.5691 0.2150 0.1337 -0.2035 0.0497 -0.1129 43 O23 2px -0.0083 -0.0484 0.0813 0.0968 0.2758 0.0420 0.0917 -0.3274 0.0404 0.0994 44 O23 2py -0.0706 0.1044 -0.0498 0.7798 0.7288 -0.4187 -0.4969 0.1525 -0.1499 -0.1343 45 O23 2py -0.0803 0.0969 -0.0584 -0.0302 -0.3938 0.0581 0.2221 0.1164 0.1352 -0.0760 46 O23 2py -0.0247 0.0226 -0.0430 0.1579 -0.1854 -0.0066 0.1485 0.0102 0.1257 -0.1153 47 N1 1s -0.0016 0.0088 -0.0176 0.0563 -0.0278 -0.0019 0.0464 -0.0418 0.1707 -0.0223 48 N1 2px 0.0024 -0.0324 0.0496 -0.1231 0.0486 -0.0081 -0.0951 0.0846 -0.3096 0.1291 49 N1 2px 0.0101 -0.0383 0.1048 -0.0984 0.0623 -0.0428 -0.0603 -0.3437 -0.1731 0.0252 50 N1 2py 0.0010 -0.0348 0.0942 -0.2132 0.1101 -0.0046 -0.1664 0.0660 -0.5397 0.1081 51 N1 2py 0.0174 -0.0573 0.1400 -0.1704 0.0754 -0.1003 -0.1003 -0.1353 -0.2647 0.4259 52 N1 2pz 0.0161 -0.0341 0.0756 -0.1707 0.0637 -0.0090 -0.1528 0.0716 -0.4128 0.1012 53 N1 2pz -0.0063 -0.0492 0.1172 -0.2012 0.1260 -0.0795 -0.0776 -0.1895 -0.3876 0.2755 54 N2 1s 0.0003 -0.0090 0.0175 0.0286 0.0250 0.0058 0.0236 0.0218 0.0874 0.0541 55 N2 2px 0.0044 -0.0462 0.1062 0.1259 0.1086 0.0073 0.0980 0.0276 0.3119 0.2511 56 N2 2px -0.0017 -0.0726 0.1734 0.1088 0.0897 -0.1040 0.0626 -0.3392 0.1178 0.5100 57 N2 2pz 0.0035 0.0372 -0.0749 -0.0869 -0.0555 -0.0012 -0.0779 -0.0236 -0.2075 -0.2021 58 N2 2pz -0.0089 0.0469 -0.1174 -0.1092 -0.1185 0.0681 -0.0407 0.2475 -0.1675 -0.3246 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0085 0.0061 0.0038 0.0036 0.0027 0.0026 0.0023 0.0022 0.0020 0.0019 1 FE 1s 0.0580 -0.0011 0.0545 -0.2192 0.0931 -0.3487 -0.0162 0.0924 -0.5764 -0.0866 2 FE 1s 0.1871 -0.0034 0.2026 -0.8330 0.3872 -1.4479 -0.0565 0.3783 -2.5232 -0.3946 3 FE 1s -0.0234 -0.0015 -0.0880 0.4250 -0.3106 1.1518 0.0004 -0.2682 2.4080 0.4322 4 FE 1s -0.9427 0.0328 -0.9121 3.0572 -0.3743 1.3078 0.0035 0.0787 -1.6868 -0.3439 5 FE 1s 0.4867 -0.0143 0.4096 -1.3539 0.1799 -0.6001 0.1106 -0.1834 0.5535 -0.0033 6 FE 1s -0.0603 0.0015 -0.0271 0.0814 -0.0031 0.0034 -0.0197 0.0360 -0.0885 0.0059 7 FE 2px 0.0171 0.0477 0.0255 0.0070 0.1237 0.0321 -0.0039 -0.0072 -0.0028 0.0114 8 FE 2px 0.1521 0.4488 0.2581 0.0711 1.3564 0.3515 -0.0609 -0.0853 -0.0280 0.1383 9 FE 2px -0.1093 -0.3737 -0.2665 -0.0762 -1.6713 -0.4309 0.0510 0.1032 0.0320 -0.1892 10 FE 2px -0.2111 -0.4591 0.5376 0.1704 0.4907 0.1391 0.5392 0.3124 0.0538 0.1434 11 FE 2px 0.0357 -0.0476 -0.3322 -0.1062 0.0811 0.0149 -0.0135 -0.0426 -0.0097 0.0496 12 FE 2pz 0.0506 -0.0013 0.0031 -0.0173 -0.0324 0.1241 -0.0146 0.0211 -0.0664 0.0028 13 FE 2pz 0.4496 -0.0125 0.0314 -0.1810 -0.3560 1.3610 -0.1549 0.2268 -0.8055 0.0315 14 FE 2pz -0.3110 0.0151 -0.0348 0.2132 0.4492 -1.6991 0.2234 -0.3326 1.0903 -0.0537 15 FE 2pz -0.5921 0.0002 -0.1934 0.5714 -0.0863 0.1977 -0.3555 0.6181 -1.2562 0.1452 16 FE 2pz 0.1251 -0.0026 0.0955 -0.3058 -0.0678 0.2877 0.0570 -0.1299 0.4093 0.0036 17 FE 3d0 0.6271 -0.0154 -0.0123 0.0343 -0.0249 0.1037 0.0070 -0.0186 0.0380 0.0017 18 FE 3d0 -0.9890 0.0248 0.0180 -0.0528 0.0412 -0.1811 -0.0202 0.0517 -0.1419 -0.0117 19 FE 3d0 -0.1131 0.0034 0.0590 -0.1820 0.0066 0.0625 0.1421 -0.2401 0.3575 -0.0465 20 FE 3d1+ 0.1426 -0.2684 0.0202 -0.0036 -0.0887 -0.0219 0.0598 0.0474 0.0102 -0.0089 21 FE 3d1+ -0.3098 0.3189 0.2130 0.0879 0.3976 0.0929 -0.2964 -0.2266 -0.0564 0.0342 22 FE 3d1+ 0.0290 0.1467 -0.0690 -0.0356 -0.3646 -0.0896 -0.1563 -0.1087 0.0262 -0.0367 23 FE 3d2+ -0.0025 -0.5927 -0.1343 -0.0274 0.1405 0.0363 0.0199 0.0090 0.0011 0.0046 24 FE 3d2+ 0.0653 1.3116 0.1561 0.0142 -0.4815 -0.1213 0.0274 0.0376 0.0159 -0.0266 25 FE 3d2+ -0.0999 -0.0533 -0.0589 0.0005 0.3677 0.0948 0.0562 0.0383 -0.0168 0.0181 26 FE 4f0 0.0261 -0.0041 -0.0004 -0.0175 0.0212 -0.1057 -0.3823 0.5600 0.1842 0.5415 27 FE 4f1+ -0.0028 -0.0332 0.0046 0.0042 -0.0394 -0.0636 -0.5261 -0.8924 -0.2228 0.8357 28 FE 4f2+ 0.0002 0.0331 0.0013 0.0009 -0.0585 -0.0128 1.0179 0.1528 -0.1427 0.8823 29 FE 4f3+ 0.0051 -0.0072 -0.0103 0.0012 -0.0244 -0.0188 -0.5842 0.7987 0.1629 0.4142 30 H1 1s 0.0030 -0.1342 0.0100 0.0835 -0.2039 0.0168 -0.1260 -0.1381 0.1387 0.0520 31 H1 1s 0.0269 -0.0947 -0.0082 -0.0601 -0.1788 -0.1043 -0.2236 -0.1017 -0.0752 0.0961 32 H2 1s 0.0364 0.1435 -0.0751 0.1507 0.1522 0.2055 0.1288 0.0749 0.3263 0.0301 33 H2 1s 0.0664 0.0909 0.0371 -0.0692 0.2084 -0.0441 0.0915 0.3130 -0.1007 0.0222 34 O1 1s 0.2203 -0.2787 0.3209 0.0034 0.7910 -0.2537 -0.1916 0.0272 -0.1657 0.0015 35 O1 1s 0.1321 -0.1694 0.2740 -0.0404 0.7738 -0.2205 -0.4162 0.0534 -0.2324 -0.0008 36 O1 2px 0.0264 -0.0928 0.0778 -0.0100 0.0434 -0.0863 -0.1235 -0.0645 0.0098 0.0340 37 O1 2px -0.0256 0.2392 -0.1472 0.0166 -0.0322 0.1110 0.4885 0.2057 -0.0306 -0.1552 38 O1 2px -0.0352 0.1512 0.0791 0.1679 -0.1888 0.2335 0.0686 0.0186 0.1532 -0.0929 39 O23 1s 0.6099 0.2644 -0.2447 -0.2872 -0.4711 -1.0176 0.0564 0.2824 -0.2363 0.0572 40 O23 1s 0.3688 0.1477 -0.1776 -0.3380 -0.5006 -0.9528 0.0796 0.5720 -0.3443 0.2278 41 O23 2px -0.0317 -0.4878 -0.0063 0.0326 0.1126 0.1187 0.0002 -0.0473 -0.0253 -0.0051 42 O23 2px 0.1202 0.8847 -0.0019 -0.0688 -0.2773 -0.1668 -0.0096 0.2102 0.0951 0.0644 43 O23 2px 0.0492 0.4236 0.2293 -0.0619 0.0260 -0.2592 -0.1400 0.0697 -0.1215 -0.1305 44 O23 2py 0.0275 0.1787 0.0652 0.0643 -0.0897 0.1337 -0.0891 -0.1311 -0.0503 -0.0241 45 O23 2py 0.1372 -0.2468 -0.1217 -0.1270 0.1894 -0.1157 0.2669 0.5470 0.1899 0.1405 46 O23 2py 0.1336 -0.0741 0.0795 -0.2199 -0.0027 -0.4709 0.0643 0.1941 -0.2006 0.0004 47 N1 1s 0.1056 -0.0058 0.1161 0.2979 -0.0201 -0.0746 0.0098 0.0034 -0.0207 -0.0129 48 N1 2px -0.1820 0.0519 -0.2060 -0.4586 0.0892 0.1227 -0.0075 -0.0151 -0.0190 0.0198 49 N1 2px -0.1447 -0.0717 0.3234 0.9843 -0.1302 -0.0674 -0.0429 0.0538 -0.3820 -0.0332 50 N1 2py -0.2890 -0.0614 -0.3484 -0.7909 0.1110 0.2004 -0.0246 -0.0253 -0.0308 0.0054 51 N1 2py -0.3465 -0.2117 0.4717 1.6788 -0.0066 -0.0525 0.0371 0.1835 -0.6215 -0.0915 52 N1 2pz -0.3438 0.0012 -0.2672 -0.6742 0.0766 0.1793 -0.0433 -0.0055 -0.0830 0.0242 53 N1 2pz -0.1506 -0.1887 0.3803 1.4747 0.0346 -0.2284 -0.0492 0.2505 -0.7287 -0.0077 54 N2 1s 0.0358 0.0096 -0.2203 0.0654 0.0433 -0.0246 -0.0019 -0.0098 -0.0046 -0.0006 55 N2 2px 0.0833 -0.0127 -0.7287 0.1908 0.2083 -0.0505 -0.0151 -0.0343 0.0305 0.0212 56 N2 2px 0.0119 -0.2474 1.2969 -0.4890 -0.0712 0.0202 0.0731 -0.0058 0.3548 0.0237 57 N2 2pz -0.1060 -0.0094 0.5092 -0.1520 -0.1322 0.0495 0.0148 0.0484 -0.0482 -0.0159 58 N2 2pz 0.0413 0.2028 -0.9367 0.3945 0.0176 -0.1179 -0.1048 0.0797 -0.3465 -0.0496 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.0034 0.0025 0.4026 0.0159 -0.0138 -0.2028 -0.2126 -0.0898 0.0039 0.1123 2 FE 1s -0.0116 0.0105 1.8898 0.0708 -0.0758 -1.1227 -1.1757 -0.4684 0.0269 0.6846 3 FE 1s -0.0055 -0.0112 -1.9892 -0.0700 0.1130 1.5806 1.6535 0.3684 -0.0567 -1.1070 4 FE 1s 0.3918 0.0640 0.6254 0.0625 -0.2817 -5.1335 -5.3840 -2.9696 0.1667 5.3705 5 FE 1s -0.0889 -0.0161 -0.2839 -0.0256 0.0490 1.5836 1.6559 2.2302 -0.0154 -1.8851 6 FE 1s -0.0264 -0.0013 0.0237 0.0023 0.0086 0.1047 0.1101 -0.0599 -0.0034 -0.0196 7 FE 2px 0.0017 0.0500 0.0005 0.0035 0.0001 -0.0002 0.0010 -0.0001 0.0050 -0.0003 8 FE 2px 0.0229 0.6825 0.0081 0.1262 0.0943 -0.0534 0.0530 -0.0077 0.1556 0.0006 9 FE 2px -0.0303 -0.9862 -0.0129 -0.2288 -0.2185 0.0579 -0.0530 0.0120 -0.3123 0.0042 10 FE 2px 0.0317 0.7073 0.0092 2.1360 1.4579 0.4790 -0.5501 0.0301 0.0908 -0.0359 11 FE 2px 0.0053 0.1046 -0.0017 -0.1468 0.1183 -0.0674 0.0491 0.0089 -0.1270 -0.0289 12 FE 2pz -0.0082 0.0013 -0.0156 0.0011 0.0005 -0.0019 -0.0017 -0.0058 0.0001 0.0002 13 FE 2pz -0.1116 0.0128 -0.2194 0.0139 0.0073 0.0626 0.0616 0.0754 0.0032 0.1035 14 FE 2pz 0.1443 -0.0170 0.3526 -0.0184 -0.0169 -0.1413 -0.1421 -0.0211 0.0015 -0.1411 15 FE 2pz -0.2629 0.0136 0.0632 0.0194 0.1287 1.4841 1.5612 -0.7314 -0.1084 -1.4144 16 FE 2pz 0.1712 -0.0022 0.0733 -0.0145 -0.0628 -1.2504 -1.3308 -0.5264 0.0220 0.3781 17 FE 3d0 -0.0023 -0.0043 0.1772 0.0008 0.0071 0.0907 0.0980 -0.0905 -0.0064 -0.0381 18 FE 3d0 0.0313 0.0132 -0.5460 -0.0020 -0.0244 -0.3166 -0.3447 0.2998 0.0218 0.1839 19 FE 3d0 -0.1979 -0.0271 0.6480 0.0082 0.0196 0.7697 0.8619 0.5969 0.0193 -0.0291 20 FE 3d1+ -0.0010 0.0357 0.0028 0.2999 0.0326 0.0127 -0.0135 0.0056 -0.0672 -0.0016 21 FE 3d1+ 0.0005 -0.0158 -0.0018 -1.4830 -0.3005 -0.2010 0.2137 -0.0333 0.4990 0.0059 22 FE 3d1+ -0.0230 0.6241 0.0089 0.6667 -0.9080 -0.6719 0.6801 0.0016 -0.9997 0.1425 23 FE 3d2+ 0.0033 -0.0977 -0.0017 -0.0352 0.0184 -0.1085 0.1029 -0.0009 0.0354 0.0059 24 FE 3d2+ -0.0093 0.2554 0.0021 0.4654 0.0224 0.5088 -0.4916 0.0138 -0.2663 -0.0322 25 FE 3d2+ 0.0146 -0.7737 -0.0002 -0.3395 0.9419 -1.3625 1.2650 -0.0472 0.6922 0.1559 26 FE 4f0 -1.0745 -0.0103 -0.0246 -0.0045 -0.0094 -0.1120 -0.1199 0.0687 0.0076 0.0388 27 FE 4f1+ 0.1127 -0.2778 -0.0048 0.2464 0.1023 0.0805 -0.0841 0.0046 -0.0250 -0.0019 28 FE 4f2+ 0.1377 0.1218 0.0076 -0.2687 -0.1768 -0.0053 0.0178 0.0008 -0.0074 0.0026 29 FE 4f3+ 0.8856 0.0141 0.0599 -0.0094 -0.0116 -0.0225 -0.0273 0.1159 0.0026 -0.0077 30 H1 1s -0.0297 0.6424 0.6151 -0.5069 0.5194 0.1944 0.0022 0.1058 0.0642 0.1508 31 H1 1s -0.0683 0.4338 -0.0005 0.0066 -1.2244 -0.2563 0.9348 -0.4907 0.9322 -1.6213 32 H2 1s -0.0352 -0.6798 1.1932 0.4951 -0.4956 0.1317 0.3212 0.2003 -0.0708 0.2551 33 H2 1s -0.1265 -0.4330 -0.0362 -0.0148 1.3138 1.1492 0.0060 -0.8088 -1.0989 -3.1170 34 O1 1s 0.0146 -0.3011 -0.3683 -0.8207 -0.3870 0.2006 0.3238 -0.2732 -0.6782 0.4262 35 O1 1s 0.0028 -0.4430 -0.6012 -1.3751 -0.8188 0.4569 0.5361 -0.5584 -1.6020 0.8828 36 O1 2px -0.0116 0.2609 0.1444 -0.2472 -0.2811 -0.0771 0.2265 -0.2379 0.2549 -0.2679 37 O1 2px 0.0613 -0.8181 -0.4934 1.1538 0.8042 0.1054 -1.0485 0.8238 -0.8179 1.0342 38 O1 2px 0.0753 -0.1924 0.0309 0.3126 -0.3408 -0.3426 -1.1183 -0.6447 -0.3792 0.9935 39 O23 1s 0.0302 0.3188 -0.7069 0.8364 0.4659 0.5479 0.4821 -0.5809 0.6542 0.7531 40 O23 1s 0.0433 0.4685 -1.1480 1.3958 0.9807 0.9600 0.9784 -1.2161 1.5461 1.5285 41 O23 2px 0.0072 0.1757 -0.1319 -0.0661 -0.3117 0.1600 -0.2536 0.2094 0.3158 0.2430 42 O23 2px -0.0470 -0.5167 0.4608 0.3313 0.7278 -0.1228 0.9238 -0.7364 -0.9584 -0.9689 43 O23 2px -0.1028 -0.6195 -0.0364 -0.3072 -0.6335 0.5928 0.9508 0.6320 0.1725 -0.9021 44 O23 2py 0.0086 0.2044 -0.2289 -0.2425 -0.1818 -0.4070 0.1723 0.3721 0.1704 0.4827 45 O23 2py -0.0687 -0.6759 0.7979 1.1214 0.6969 1.7183 -0.1576 -1.2845 -0.6322 -1.8874 46 O23 2py -0.1485 0.1249 -0.0589 0.5273 0.0882 1.7858 0.7821 1.1791 -0.6093 -1.7156 47 N1 1s 0.0033 -0.0632 -0.0286 -0.0274 -0.0023 -0.0065 0.0437 0.0650 0.0183 -0.0901 48 N1 2px 0.0016 0.1454 0.0786 0.1026 0.3036 -0.3004 0.0262 0.2090 0.6700 -0.1616 49 N1 2px -0.0431 -0.0582 0.0960 -0.3516 0.0780 0.2778 -0.3667 -0.0029 0.7883 -0.0738 50 N1 2py -0.0029 0.1584 0.1323 0.0484 -0.3152 0.1169 -0.5460 0.3434 -0.2206 -0.1649 51 N1 2py -0.0857 -0.1408 0.1694 0.2686 0.2796 -0.3921 0.1498 -0.0400 0.1123 0.1591 52 N1 2pz -0.0181 0.1789 0.0605 0.0243 -0.0894 0.1062 0.5483 -0.4021 -0.4328 0.2008 53 N1 2pz 0.0320 -0.0394 -0.3264 -0.0045 0.2108 -0.0453 0.0229 -0.5203 0.0590 0.3293 54 N2 1s 0.0004 0.0696 -0.0146 0.0309 0.0006 0.0336 -0.0112 0.0335 -0.0188 -0.0487 55 N2 2px 0.0009 0.2229 -0.0763 0.1000 -0.0928 0.3333 -0.0439 -0.2204 0.1208 0.1424 56 N2 2px 0.0488 -0.1810 -0.0933 0.0260 0.3017 -0.0108 0.1232 -0.0145 0.4795 0.0024 57 N2 2pz -0.0093 -0.1865 0.0298 -0.0227 0.1252 0.3812 -0.0249 -0.2343 0.4046 0.1372 58 N2 2pz 0.0049 0.0867 -0.1625 0.0307 -0.1989 0.0443 -0.0255 -0.2832 -0.0834 0.2471 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0089 -0.0002 0.0738 -0.1701 -0.0970 0.0186 -0.0011 -0.0003 0.0291 -0.0044 2 FE 1s -0.0524 -0.0028 0.4772 -1.1056 -0.7251 -0.0737 0.0207 0.0046 -0.0570 0.0164 3 FE 1s 0.0733 0.0088 -0.8296 1.9299 1.2074 0.0565 -0.0315 -0.0084 0.0848 -0.0334 4 FE 1s -0.4238 -0.0966 1.0824 -2.3527 0.1196 0.7618 0.0336 0.0030 0.8893 0.0078 5 FE 1s 0.1844 0.0345 0.1154 -0.3292 0.1958 1.9574 -0.1520 -0.0276 1.8889 -0.1970 6 FE 1s -0.0003 0.0008 -0.0127 0.0263 -0.1648 -0.8994 0.0669 0.0148 -0.6085 0.0639 7 FE 2px -0.0073 -0.0024 0.0152 0.0073 -0.0012 -0.0049 -0.0201 -0.0688 -0.0071 -0.0652 8 FE 2px 0.1214 -0.2014 -0.1136 -0.0435 0.0038 -0.0019 -0.0017 0.0248 -0.0028 -0.0121 9 FE 2px -0.1866 0.4486 0.2491 0.1019 -0.0081 -0.0023 -0.0182 -0.1149 -0.0036 -0.0609 10 FE 2px 0.0375 -1.3405 -0.3793 -0.1812 0.0018 -0.0195 -0.2964 0.5634 -0.0303 -0.3998 11 FE 2px 0.1714 -1.1789 0.7681 0.3313 0.0035 0.0929 0.8337 -0.0262 0.0139 0.3495 12 FE 2pz 0.0001 -0.0004 0.0020 -0.0062 0.0050 0.1289 -0.0121 -0.0021 0.1308 -0.0132 13 FE 2pz -0.0066 -0.0048 -0.0804 0.1851 0.0603 -0.1049 0.0066 0.0015 0.0072 -0.0026 14 FE 2pz 0.0136 0.0071 0.2403 -0.5621 -0.2333 0.3626 -0.0255 -0.0043 0.1325 -0.0065 15 FE 2pz 0.0594 0.0215 -1.1740 2.7116 0.3587 -2.0445 0.1371 0.0229 -1.1880 0.0715 16 FE 2pz -0.0409 -0.0018 -0.1958 0.5015 1.2193 2.4466 -0.2464 -0.0571 1.0923 -0.1885 17 FE 3d0 0.0004 -0.0008 0.0100 -0.0257 -0.1268 0.0240 -0.0008 0.0001 0.0190 -0.0011 18 FE 3d0 -0.0061 0.0001 -0.0518 0.1410 0.7119 -0.1517 0.0065 0.0000 -0.0778 0.0032 19 FE 3d0 0.0210 -0.0097 0.5084 -1.3660 -4.9764 1.3941 -0.0987 -0.0191 0.0292 0.0033 20 FE 3d1+ -0.0630 0.0987 -0.0361 -0.0158 0.0018 0.0044 0.0421 0.0003 -0.0015 -0.0047 21 FE 3d1+ 0.3051 -0.4085 0.1079 0.0516 -0.0049 -0.0257 -0.2314 -0.0353 0.0109 0.0550 22 FE 3d1+ 0.8457 2.3105 -0.4482 -0.1710 0.0121 0.0313 0.2333 0.6034 -0.0251 -0.1110 23 FE 3d2+ 0.0208 0.1419 -0.0995 -0.0423 0.0026 -0.0031 -0.0193 -0.0328 0.0007 -0.0019 24 FE 3d2+ -0.2125 -0.6063 0.5378 0.2278 -0.0121 0.0166 0.1125 0.1669 -0.0091 -0.0396 25 FE 3d2+ 1.4359 1.7812 -3.1204 -1.3373 0.0697 -0.0104 -0.2436 0.1869 0.1331 1.2545 26 FE 4f0 0.0000 0.0006 0.0514 -0.1199 0.0043 0.0253 -0.0025 -0.0011 0.0084 -0.0001 27 FE 4f1+ -0.0219 -0.0062 -0.0228 -0.0117 0.0000 -0.0004 -0.0172 0.0241 0.0010 -0.0009 28 FE 4f2+ 0.0226 0.0731 0.0164 0.0060 -0.0017 -0.0003 -0.0122 0.0234 -0.0009 -0.0124 29 FE 4f3+ 0.0066 0.0030 0.0539 -0.1305 -0.0621 0.0143 -0.0015 0.0014 -0.0033 0.0007 30 H1 1s 0.0503 0.0947 -0.4269 0.0610 0.3597 -0.0560 -0.3685 -0.0641 0.1000 -0.3806 31 H1 1s 0.3205 -0.7020 0.2257 0.3822 -0.0748 -0.4675 1.6253 0.2443 -0.5868 2.1457 32 H2 1s -0.0800 -0.1086 0.1715 0.5843 0.7326 0.0056 0.3848 0.0654 0.2607 0.3587 33 H2 1s -0.0200 0.8241 -0.5394 0.2497 -0.2625 -1.4283 -1.5708 -0.2329 -1.5679 -2.0469 34 O1 1s 0.0317 0.6012 0.2456 1.0332 -0.0636 0.0874 -0.0481 -0.0006 -0.0364 -0.2494 35 O1 1s 0.0173 1.5216 0.5595 2.3369 0.1300 0.1565 -0.3284 -0.0259 -0.0294 -1.0195 36 O1 2px 0.1119 -0.0485 -0.1590 0.1753 0.1216 -0.0618 -0.0272 0.0067 -0.0109 0.0122 37 O1 2px -0.4834 0.0257 0.7612 -1.0607 -0.7560 0.3953 0.0191 -0.0126 0.1257 -0.2157 38 O1 2px -0.3899 0.6016 0.1306 -0.1482 -0.3530 0.7854 -1.9630 -0.1350 0.5784 -2.5769 39 O23 1s -0.1520 -0.6451 -1.2462 1.3025 -0.0805 0.1902 0.0156 -0.0109 -0.0016 0.2316 40 O23 1s -0.2695 -1.6125 -2.8138 2.9547 0.3861 0.4213 0.2652 -0.0003 0.2030 0.9623 41 O23 2px -0.3290 -0.0115 -0.1347 -0.2979 -0.1153 0.0598 0.0231 -0.0271 0.0153 0.0348 42 O23 2px 0.9742 0.2322 0.0621 1.4011 0.7345 -0.3977 -0.1252 0.1856 -0.1591 -0.1969 43 O23 2px -0.3866 2.9783 -2.7810 -1.0106 0.3286 -1.1231 -1.2063 -0.3856 -0.7748 -0.8289 44 O23 2py 0.2774 -0.0713 0.1928 -0.3253 -0.2054 0.0942 -0.0534 0.0238 0.0224 -0.0006 45 O23 2py -0.9596 -0.0259 -0.8654 1.9814 1.2844 -0.6566 0.1519 -0.1207 -0.2640 -0.1512 46 O23 2py 0.0605 -0.9473 1.4946 0.9667 0.4711 -1.8660 -1.3848 0.1141 -1.4681 -2.3350 47 N1 1s 0.0081 0.0162 0.0646 -0.0206 0.0964 1.0089 -0.9859 -0.5593 -0.9374 0.7661 48 N1 2px -0.4763 0.6698 0.6163 0.5717 -0.1362 0.0810 -0.2217 0.7202 0.0184 0.1948 49 N1 2px -1.0389 -0.4147 1.1778 0.4435 -0.7612 -0.0775 0.1878 -1.1815 -0.1919 -0.4329 50 N1 2py 0.6430 -0.1634 -0.3300 0.3925 -0.2268 0.1351 0.2113 -0.8003 -0.0097 -0.0048 51 N1 2py 1.1443 0.5239 -1.0847 -0.5592 -1.2559 -0.1153 -0.5346 1.1990 -0.2086 0.2542 52 N1 2pz -0.4438 -0.2331 0.0818 -0.6282 0.4950 0.1736 -0.3871 0.3595 -0.4770 0.1177 53 N1 2pz -0.6394 -0.5007 -0.0434 -0.3754 1.5399 -1.3380 0.4238 -0.6166 0.4281 -0.1473 54 N2 1s 0.0068 -0.0146 -0.0405 -0.0441 0.0590 0.6414 0.7848 0.5123 -0.6079 -0.6088 55 N2 2px 0.2845 0.1814 0.3715 -0.1431 0.1247 -0.0705 0.0846 -0.3314 0.0159 0.0746 56 N2 2px 0.4815 0.2497 -0.3851 -0.1043 0.7421 0.0141 -0.3842 0.4493 0.1396 -0.0116 57 N2 2pz 0.4119 0.2213 0.2972 -0.2007 0.2439 0.1296 0.3121 -0.3818 -0.2567 -0.0820 58 N2 2pz 0.5904 0.4893 0.2760 -0.0423 0.7691 -0.6900 -0.1746 0.6836 0.2324 0.1782 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0374 -0.0035 -0.0781 0.0015 -0.0035 0.0068 2.4274 -0.0869 2 FE 1s 0.1268 -0.0008 0.0304 0.0121 -0.0589 0.0041 2.4889 -0.0983 3 FE 1s -0.3197 -0.0014 -0.1561 -0.0205 0.1036 0.0004 -1.5575 0.0799 4 FE 1s 2.1745 0.0551 2.0714 0.0420 -0.1980 -0.0083 1.3457 -0.2005 5 FE 1s -0.9683 0.0069 0.8281 0.0913 -0.4855 -0.0054 -0.5085 -1.9087 6 FE 1s 0.2088 -0.0033 -0.3135 -0.0345 0.1732 0.0099 0.1023 1.9272 7 FE 2px 0.0009 -0.1041 0.0043 1.7030 0.3096 0.3157 -0.0015 0.0003 8 FE 2px -0.0004 -0.0212 0.0008 1.1601 0.2112 0.2271 -0.0011 0.0003 9 FE 2px 0.0031 -0.0954 0.0041 -0.6713 -0.1224 -0.1478 0.0007 -0.0003 10 FE 2px 0.0031 0.5921 -0.0118 0.0106 -0.0038 1.4450 -0.0048 -0.0061 11 FE 2px -0.0085 0.2341 -0.0309 0.7391 0.1502 -3.7366 0.0119 0.0235 12 FE 2pz -0.0154 -0.0006 0.0620 -0.3154 1.7287 0.0063 -0.0165 0.0008 13 FE 2pz -0.0300 0.0011 0.0173 -0.2196 1.2038 0.0040 -0.0323 -0.0021 14 FE 2pz 0.0809 -0.0034 0.0352 0.1357 -0.7441 -0.0016 0.0718 0.0069 15 FE 2pz -0.7203 0.0100 -0.6136 -0.1126 0.6099 -0.0064 -0.3192 -0.1960 16 FE 2pz -2.1765 -0.0723 -1.2083 0.0567 -0.3212 0.0050 -0.1752 0.1939 17 FE 3d0 0.0037 0.0002 0.0104 -0.0002 0.0011 0.0000 -0.0005 0.0008 18 FE 3d0 0.0251 -0.0028 -0.1252 -0.0071 0.0383 0.0008 -0.0253 0.0128 19 FE 3d0 -1.6518 0.0658 2.1984 0.0695 -0.3725 -0.0182 0.2615 -0.3377 20 FE 3d1+ -0.0007 0.0025 -0.0006 -0.0046 -0.0007 -0.0072 0.0000 0.0001 21 FE 3d1+ 0.0030 -0.0384 0.0031 0.0503 0.0087 0.0202 -0.0001 -0.0010 22 FE 3d1+ -0.0065 -0.1480 0.0099 -0.1132 -0.0215 0.4240 -0.0010 -0.0005 23 FE 3d2+ 0.0006 0.0024 0.0001 0.0009 0.0001 -0.0024 0.0000 0.0000 24 FE 3d2+ -0.0016 -0.0291 0.0002 -0.0277 -0.0047 0.0230 0.0000 0.0000 25 FE 3d2+ -0.0308 1.0052 -0.0478 0.4316 0.0815 -1.0550 0.0033 0.0064 26 FE 4f0 -0.0003 -0.0012 0.0010 0.0013 -0.0058 0.0002 0.0085 0.0033 27 FE 4f1+ -0.0004 -0.0051 0.0007 -0.0019 0.0005 0.0029 0.0000 0.0000 28 FE 4f2+ 0.0014 -0.0028 -0.0001 0.0005 0.0008 -0.0067 0.0000 0.0001 29 FE 4f3+ -0.0123 0.0002 -0.0012 0.0023 -0.0056 -0.0006 0.0065 0.0026 30 H1 1s 0.1461 0.1561 0.2050 0.0212 -0.0135 0.0297 -0.0045 -0.0009 31 H1 1s -0.6931 -0.7635 -1.4371 0.2448 0.2278 -0.8467 -0.1383 0.0686 32 H2 1s 0.2480 -0.1323 0.4126 -0.0120 -0.0335 -0.0289 -0.0074 -0.0006 33 H2 1s -1.1535 0.6333 -2.8717 -0.3430 0.2814 0.8510 -0.2899 0.1207 34 O1 1s -0.1693 -0.1769 0.1487 -0.0706 -0.0117 0.1395 -0.0501 0.0281 35 O1 1s -0.3059 -0.4516 0.5533 -0.2993 -0.0199 0.5079 -0.1425 0.0603 36 O1 2px -0.0185 -0.0082 -0.0166 0.0336 0.0030 -0.0054 -0.0157 -0.0058 37 O1 2px 0.1607 0.1278 0.2527 -0.1100 -0.0939 0.1079 0.1562 0.0251 38 O1 2px 0.3468 0.4668 1.6085 -0.6368 -0.3798 2.7571 0.1745 -0.2961 39 O23 1s -0.3622 0.1959 0.2680 0.0688 0.0159 -0.1424 -0.0990 0.0592 40 O23 1s -0.7087 0.5171 1.0169 0.2784 0.1269 -0.5150 -0.2798 0.1310 41 O23 2px 0.0175 0.0134 0.0162 0.0090 0.0047 0.0390 0.0156 0.0055 42 O23 2px -0.1500 -0.0375 -0.2530 -0.0335 0.0677 -0.2418 -0.1559 -0.0238 43 O23 2px -0.2251 0.9203 -1.5937 -0.6363 0.1191 2.8399 -0.1951 0.2619 44 O23 2py 0.0320 -0.0182 0.0305 0.0319 0.0113 -0.0284 0.0271 0.0099 45 O23 2py -0.2663 0.1609 -0.4501 -0.1545 0.0981 0.2646 -0.2717 -0.0444 46 O23 2py -0.3707 -0.1471 -2.7070 -0.5274 0.3255 1.5624 -0.3275 0.4726 47 N1 1s 0.6271 0.0748 0.0519 0.0222 -0.0342 -0.1616 0.0196 0.1616 48 N1 2px 0.2497 0.8964 -0.1398 0.1105 0.0351 -0.1680 0.0059 0.0477 49 N1 2px -0.5776 -2.1982 0.5427 -0.5049 -0.1063 1.1851 0.0639 -0.2921 50 N1 2py 0.4421 -0.1203 -0.1814 -0.0365 0.0175 0.0547 0.0090 0.0794 51 N1 2py -1.0313 0.5036 0.7735 0.1634 0.0132 -0.0576 0.1171 -0.4870 52 N1 2pz -0.7475 -0.4175 0.3045 0.0178 0.0113 -0.1238 0.0058 0.0347 53 N1 2pz 2.7044 0.8703 -1.1755 -0.1202 0.1592 0.7033 0.0496 -0.1714 54 N2 1s 0.3194 -0.0734 0.0367 -0.0135 -0.0203 0.1655 0.0099 0.0834 55 N2 2px -0.2556 0.3578 0.0919 0.0314 -0.0078 -0.0410 -0.0052 -0.0450 56 N2 2px 0.5899 -0.7188 -0.4225 -0.1180 -0.0155 0.5650 -0.0693 0.2766 57 N2 2pz -0.3744 0.4367 0.1288 -0.0208 0.0006 0.1197 0.0026 0.0182 58 N2 2pz 1.3490 -0.9203 -0.5392 0.0737 0.1065 -0.6859 0.0279 -0.0832 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9913 1.9892 1.9852 1.9787 1.9776 1.9731 1.0005 1.0004 0.0200 0.0177 1 FE 2py 0.0617 -0.1115 -0.0922 0.0134 -0.0051 0.0212 -0.0014 0.0021 -0.0273 0.0049 2 FE 2py 0.4049 -0.7377 -0.6173 0.0915 -0.0345 0.1461 -0.0101 0.0155 -0.2225 0.0419 3 FE 2py 0.2221 -0.3640 -0.3523 0.0314 -0.0121 0.0602 -0.0014 -0.0120 0.0812 0.0018 4 FE 2py 0.0679 -0.0490 0.1136 -0.0243 0.0090 -0.0528 0.0156 0.0094 0.3250 -0.1356 5 FE 2py 0.0383 -0.1529 0.2600 0.0487 -0.0164 0.0104 -0.0044 0.0690 -0.0815 0.0065 6 FE 3d2- -0.0142 -0.0341 0.0360 -0.0631 0.0218 0.0620 -1.0337 -0.7374 -0.1870 -0.0205 7 FE 3d2- -0.0066 -0.0399 0.0489 -0.0487 0.0165 0.0348 -0.2779 -0.1867 0.1928 -0.0102 8 FE 3d2- 0.0186 -0.1122 0.1911 0.0318 -0.0123 0.0590 0.0020 0.1131 -0.0479 0.0717 9 FE 3d1- -0.0344 -0.0476 0.0567 0.0558 -0.0206 0.1123 0.7179 -1.0510 0.1598 0.0831 10 FE 3d1- -0.0218 -0.0621 0.0819 0.0471 -0.0168 0.0606 0.1951 -0.2671 -0.1219 -0.1517 11 FE 3d1- 0.0253 -0.0986 0.1703 0.0452 -0.0151 0.0363 -0.0182 0.0884 -0.1497 0.0545 12 FE 4f3- -0.0010 0.0016 0.0018 -0.0012 -0.0033 -0.0002 0.0000 0.0002 -0.0016 0.0003 13 FE 4f2- 0.0029 -0.0016 -0.0001 0.0034 -0.0012 -0.0027 -0.0005 -0.0011 -0.0097 -0.0020 14 FE 4f1- 0.0016 0.0000 0.0003 -0.0008 0.0003 -0.0033 -0.0004 -0.0002 0.0048 0.0008 15 H2 1s -0.1130 -0.1168 0.0156 -0.0097 0.0065 -0.3416 0.0160 -0.0553 0.0230 -0.5862 16 H2 1s -0.0298 0.0716 -0.1540 -0.0166 0.0072 -0.1510 0.0114 -0.0952 0.0845 -0.6937 17 O1 2py 0.0332 -0.0198 0.0094 -0.5576 -0.1859 0.0367 0.0780 0.0002 -0.6588 -0.1287 18 O1 2py 0.0237 -0.0091 -0.0081 -0.4685 -0.1589 0.0336 0.0732 -0.0046 0.3931 0.0966 19 O1 2py -0.0194 0.0907 -0.1600 -0.1232 -0.0487 -0.0065 0.0111 -0.0566 0.1870 0.0395 20 O23 1s 0.5500 0.2999 0.0559 0.0435 -0.0134 -0.0652 0.0056 -0.1067 -0.2084 -0.3856 21 O23 1s -0.6728 -0.2729 -0.1965 -0.1219 0.0390 0.1391 0.0018 0.1580 0.1131 0.2472 22 O23 2px -0.0426 0.0636 -0.0295 0.1906 -0.7221 0.3081 -0.0804 0.0666 0.7570 -0.4529 23 O23 2px -0.0537 0.0558 -0.0457 0.1533 -0.6075 0.2525 -0.0754 0.0749 -0.4032 0.0452 24 O23 2px 0.0043 -0.0064 0.0293 0.0234 -0.1643 0.0497 -0.0103 0.0456 -0.1894 -0.0171 25 O23 2py -0.0084 0.0678 -0.0350 -0.0931 0.4032 0.6270 0.0184 0.1161 -0.0358 -1.0472 26 O23 2py -0.0461 0.0756 -0.0977 -0.0844 0.3428 0.5211 0.0161 0.1208 0.1195 0.2771 27 O23 2py -0.0322 0.1701 -0.2697 -0.0353 0.1009 0.0781 0.0042 -0.0339 0.0678 0.0540 28 N1 1s 0.0247 -0.0984 0.1634 0.0224 -0.0078 0.0238 -0.0054 0.0306 -0.0459 -0.0052 29 N1 2px -0.0637 0.2456 -0.4193 -0.0578 0.0150 -0.0584 0.0049 -0.0936 0.1038 0.0053 30 N1 2px -0.0625 0.2550 -0.4328 -0.0476 0.0198 -0.0688 0.0167 -0.1419 0.0657 -0.0643 31 N1 2py -0.1077 0.4196 -0.7155 -0.0912 0.0346 -0.1016 0.0213 -0.1605 0.1661 0.0007 32 N1 2py -0.1453 0.5125 -0.8820 -0.1083 0.0360 -0.1116 0.0263 -0.2683 0.1253 -0.0757 33 N1 2pz -0.0914 0.3496 -0.5961 -0.0663 0.0232 -0.0838 0.0206 -0.1329 0.1019 -0.0043 34 N1 2pz -0.1001 0.3807 -0.6523 -0.1058 0.0362 -0.0873 0.0193 -0.2046 0.1935 -0.0631 35 N2 2py 0.0013 -0.0027 0.0052 0.0017 -0.0034 -0.0003 0.0063 0.0007 -0.0070 -0.0043 36 N2 2py -0.0187 0.0359 -0.0667 -0.0115 0.0050 0.0038 -0.0015 -0.0114 0.0055 0.0178 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0129 0.0100 0.0079 0.0058 0.0036 0.0027 0.0021 0.0020 0.0019 0.0015 1 FE 2py 0.0000 -0.0721 -0.0302 -0.0586 0.0225 -0.1271 0.0049 0.0120 -0.0101 0.0479 2 FE 2py 0.0000 -0.6324 -0.2708 -0.5542 0.2277 -1.4014 0.0762 0.1396 -0.1217 0.6583 3 FE 2py -0.0001 0.3968 0.2247 0.4862 -0.2331 1.7340 -0.0752 -0.1735 0.1675 -0.9495 4 FE 2py 0.0050 0.8826 0.3771 0.5669 0.5505 -0.6264 -0.3989 -0.4743 -0.1178 0.6051 5 FE 2py 0.0016 0.0989 -0.2275 -0.0357 -0.3692 -0.0663 0.0007 0.0613 -0.0467 0.0982 6 FE 3d2- 0.0007 0.4011 0.0184 -0.6588 0.0960 0.1791 0.0061 0.0180 0.0028 0.1019 7 FE 3d2- 0.0001 -0.6247 0.0885 1.4628 -0.0544 -0.5551 0.0368 0.0434 -0.0221 -0.2422 8 FE 3d2- 0.0025 -0.2732 -0.2722 -0.1085 -0.0004 0.3562 0.0526 0.1418 0.0047 0.7060 9 FE 3d1- -0.0003 0.0793 -0.7487 0.0284 -0.0001 0.1030 -0.0433 -0.0722 0.0106 0.0300 10 FE 3d1- -0.0012 -0.1414 1.5115 0.1269 0.2889 -0.4081 0.2186 0.3582 -0.0415 0.0366 11 FE 3d1- -0.0036 -0.0405 -0.0247 -0.1169 -0.0854 0.3459 0.1114 0.2058 0.0242 0.5678 12 FE 4f3- -0.0213 -0.0070 -0.0044 -0.0133 0.0094 -0.0691 -0.9050 0.6176 0.8883 -0.0292 13 FE 4f2- 0.0005 0.0186 0.0010 0.0326 0.0069 -0.0200 1.0444 0.4051 0.7714 -0.1990 14 FE 4f1- -0.0004 0.0046 -0.0242 0.0150 0.0174 0.0199 -0.0071 1.0771 -0.7700 -0.4053 15 H2 1s 0.0003 -0.1197 0.0663 -0.2016 -0.0594 -0.3602 -0.1430 -0.3936 0.0569 -1.1635 16 H2 1s 0.0004 -0.1051 0.0624 -0.1430 0.0330 -0.3272 -0.1811 -0.4885 0.1076 -0.7170 17 O1 2py 0.5479 0.1746 -0.0941 0.2610 -0.0162 -0.0908 -0.0180 -0.0142 0.0002 0.0238 18 O1 2py -0.5161 -0.1856 0.1872 -0.4587 0.0254 0.2167 0.0476 0.0702 0.0047 -0.0494 19 O1 2py -0.3288 -0.1280 0.2048 -0.1745 0.1188 0.0068 0.1160 -0.0092 0.0219 -0.3127 20 O23 1s 0.0025 -0.9927 0.2673 -0.2006 -0.5362 1.1405 -0.2393 -0.1926 -0.0310 0.4743 21 O23 1s 0.0046 -0.0905 -0.0500 -0.1729 -0.4627 1.1314 -0.4713 -0.4253 -0.1164 0.7054 22 O23 2px 0.9254 0.0001 -0.0841 -0.2210 0.0763 0.0715 0.0701 0.1522 -0.0058 0.2106 23 O23 2px -0.8735 0.0810 -0.2110 0.2080 -0.1664 -0.2015 -0.2797 -0.5530 0.0497 -0.6999 24 O23 2px -0.5571 -0.0484 -0.1400 0.0507 -0.0005 0.1015 -0.0071 -0.1635 -0.0495 0.0934 25 O23 2py -0.5353 0.3565 -0.3381 0.1504 0.0993 -0.0589 0.1098 0.2162 -0.0333 0.4136 26 O23 2py 0.5068 -0.2389 0.0139 -0.5694 -0.2369 0.0884 -0.3966 -0.8086 0.1038 -1.3124 27 O23 2py 0.3201 -0.3448 0.1669 -0.2640 0.2409 0.1653 -0.0150 -0.1438 0.1883 -0.4675 28 N1 1s 0.0003 -0.0777 -0.0538 -0.0066 0.3458 0.0640 -0.0088 -0.0270 0.0057 -0.1014 29 N1 2px -0.0190 0.0980 0.1290 0.1136 -0.5556 -0.1628 0.0223 0.0518 -0.0080 0.1435 30 N1 2px 0.0102 0.1149 0.4245 0.3498 0.9714 -0.0389 -0.0899 -0.0970 0.0601 -0.1474 31 N1 2py 0.0097 0.2348 0.2861 0.1188 -0.9683 -0.3052 0.0270 0.0880 -0.0312 0.3017 32 N1 2py -0.0065 -0.1277 0.6546 0.5399 1.7258 0.0896 -0.0317 -0.1262 -0.0054 -0.2129 33 N1 2pz -0.0005 0.1926 0.2473 0.0854 -0.7727 -0.2090 0.0365 0.1066 -0.0314 0.2876 34 N1 2pz 0.0009 -0.0425 0.5006 0.4861 1.3993 -0.0465 -0.0865 -0.0889 -0.0473 -0.1022 35 N2 2py -0.0105 0.0333 0.0316 -0.0378 -0.0042 -0.0111 -0.0044 -0.0006 -0.0070 0.0273 36 N2 2py 0.0072 -0.1628 -0.0406 -0.0316 0.0230 0.0739 -0.0014 0.0646 0.0104 0.0199 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0012 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0042 -0.0009 -0.0007 -0.0004 0.0057 0.0005 -0.0041 -0.0057 -0.0165 0.0047 2 FE 2py 0.1406 -0.1032 -0.0544 -0.0074 0.1363 -0.0060 0.2025 -0.1233 0.1341 0.0119 3 FE 2py -0.2526 0.2290 0.0424 0.0150 -0.2765 0.0064 -0.3742 0.3122 -0.2932 -0.0174 4 FE 2py 2.1284 -1.4150 0.7959 -0.0072 -0.0137 0.0431 0.5792 -1.2232 0.4080 0.4317 5 FE 2py -0.1424 -0.1309 -0.1211 -0.0287 -0.1109 0.0461 0.7183 -0.9663 -0.7710 -0.8174 6 FE 3d2- 0.0804 0.0245 0.1446 0.0016 -0.0407 0.0112 0.0423 -0.1420 -0.1089 -0.0133 7 FE 3d2- -0.5565 -0.0032 -0.6746 -0.0104 0.2754 -0.0591 -0.0643 0.6718 0.5995 0.0857 8 FE 3d2- 0.3180 0.9723 1.6488 0.0147 -0.5743 0.2429 -0.4359 -2.3353 -3.4634 -0.3762 9 FE 3d1- 0.3303 -0.0199 0.0249 0.0038 -0.0670 0.0011 -0.1067 0.0534 0.0329 -0.0388 10 FE 3d1- -1.5481 0.2463 -0.3046 -0.0255 0.5011 -0.0148 0.5039 -0.1934 -0.0776 0.2117 11 FE 3d1- 0.7516 0.9324 -0.8954 0.0470 -1.0069 -0.1366 -0.3293 2.4522 0.4422 -0.0392 12 FE 4f3- 0.0062 -0.0054 -0.0029 0.0072 0.0007 -0.0580 -0.0029 -0.0077 -0.0004 -0.0012 13 FE 4f2- 0.2775 -0.1787 0.0233 -0.0028 0.0056 0.0019 0.0127 -0.0758 0.0199 -0.0167 14 FE 4f1- 0.2416 -0.1071 0.1163 0.0042 -0.0266 0.0025 -0.0217 -0.0214 0.0247 0.0234 15 H2 1s 0.7592 0.8960 -0.2637 -0.0132 -0.0711 0.0264 0.0314 -0.1956 -0.6320 -0.6243 16 H2 1s -0.0972 -2.1383 1.4057 0.1105 -1.7627 0.0113 -1.1666 0.8766 0.4462 2.6508 17 O1 2py 0.0221 0.1105 0.2512 0.1688 0.1094 -0.1683 -0.2390 -0.1212 0.1228 -0.0334 18 O1 2py -0.1203 -0.1822 -0.7154 -0.4090 -0.3033 0.4413 0.6651 0.5243 -0.2756 0.1459 19 O1 2py -0.3058 0.3562 -0.2963 0.7751 0.2311 -1.3738 -1.0875 1.3869 1.9340 0.1755 20 O23 1s 1.5029 -0.6912 0.2252 -0.0412 1.0847 0.0095 0.3907 -0.9989 1.1415 -0.0447 21 O23 1s 2.5319 -1.4793 0.2602 -0.1089 2.5842 0.0212 1.1246 -2.4360 2.6181 -0.4756 22 O23 2px -0.2073 0.1555 -0.4041 0.2695 0.1325 -0.3406 0.3103 0.0692 -0.0259 0.0603 23 O23 2px 1.0392 -0.5647 1.3105 -0.6478 -0.4853 0.9522 -0.9574 -0.5137 -0.0580 -0.1726 24 O23 2px 0.4964 0.0088 0.6492 1.3086 -0.6048 -2.1523 0.2806 -1.1745 -1.8320 1.4477 25 O23 2py -0.3113 0.4783 -0.1636 -0.1800 0.4636 0.1723 0.0997 -0.0220 0.2075 0.0390 26 O23 2py 1.5514 -1.3118 0.7633 0.4528 -1.4882 -0.4407 -0.4416 -0.1139 -0.6701 -0.0111 27 O23 2py 0.2667 0.6557 0.6625 -0.6785 -0.4586 1.2695 -1.3799 1.4201 0.7478 2.8670 28 N1 1s -0.0551 -0.0022 -0.0411 -0.0009 0.0189 0.0003 -0.0145 0.0117 -0.1223 1.1708 29 N1 2px 0.0311 0.2966 0.4459 0.8648 -0.2677 0.6411 0.6281 0.1362 0.1585 -0.4137 30 N1 2px 0.2388 -0.3045 -0.2814 0.5121 0.0210 0.6663 0.7834 1.0451 1.2255 0.8690 31 N1 2py 0.1585 0.0401 0.3251 -0.4709 0.3747 -0.4283 0.0185 0.5026 -0.6351 -0.0917 32 N1 2py -0.1081 -0.4286 0.1086 -0.2937 0.8510 -0.5115 0.1923 0.2839 0.1278 0.4813 33 N1 2pz 0.0416 0.1936 -0.5823 -0.0240 -0.6560 0.0850 -0.5133 -0.6732 0.2867 0.7284 34 N1 2pz -0.0759 -0.3569 -0.1355 -0.0356 0.1746 0.1022 -0.5525 -1.2223 0.3667 -0.7375 35 N2 2py 0.0549 -0.2434 -0.2708 0.4821 0.4739 0.3818 -0.4788 0.1765 -0.4417 0.3136 36 N2 2py -0.2543 0.0378 0.2597 0.2795 0.4540 0.5287 -0.5130 -0.6818 -0.9835 -0.5130 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0727 -0.0026 0.0619 -0.1024 1.7316 0.3133 2 FE 2py -0.0218 0.0000 0.0106 -0.0194 1.1794 0.2265 3 FE 2py 0.1144 -0.0038 0.0600 -0.0984 -0.6821 -0.1491 4 FE 2py -0.4746 -0.0239 0.4148 0.5856 0.0097 1.4471 5 FE 2py -0.1877 0.0152 -0.3499 0.2652 0.7520 -3.7424 6 FE 3d2- -0.0374 -0.0005 -0.0011 -0.0022 -0.0008 0.0017 7 FE 3d2- 0.1955 0.0058 -0.0454 0.0287 0.0270 -0.0195 8 FE 3d2- 0.0987 -0.0853 1.2696 -1.0267 -0.4278 1.0285 9 FE 3d1- -0.0108 -0.0002 0.0057 0.0037 -0.0044 -0.0076 10 FE 3d1- 0.0958 0.0036 -0.0625 -0.0419 0.0501 0.0223 11 FE 3d1- -0.6417 -0.0040 0.1255 -0.1510 -0.1131 0.4176 12 FE 4f3- 0.0006 0.0366 0.0011 0.0005 -0.0015 -0.0005 13 FE 4f2- 0.0187 0.0010 -0.0121 0.0039 -0.0004 0.0069 14 FE 4f1- -0.0189 -0.0004 0.0006 -0.0031 -0.0032 0.0036 15 H2 1s -0.2895 0.0366 -0.6331 -0.2494 -0.0300 -0.0554 16 H2 1s 1.1721 -0.2090 3.6143 1.1946 -0.4927 1.4760 17 O1 2py 0.0121 -0.0086 -0.0179 0.0121 -0.0048 0.0286 18 O1 2py -0.0928 -0.0161 0.0520 -0.0651 0.0285 -0.2003 19 O1 2py 0.2786 0.4173 -0.2398 0.4960 -0.1732 0.9839 20 O23 1s -0.0100 0.0249 -0.4239 0.3288 0.1199 -0.2338 21 O23 1s -0.1708 0.1024 -1.7315 0.8568 0.5063 -0.8596 22 O23 2px -0.0070 -0.0143 0.0004 -0.0175 0.0332 -0.0287 23 O23 2px 0.0769 -0.0384 0.1498 0.1636 -0.1327 0.2646 24 O23 2px 0.3101 0.5433 2.4373 -0.1102 -0.4517 1.5413 25 O23 2py 0.0113 0.0105 -0.0313 -0.0055 0.0477 0.0071 26 O23 2py -0.0510 -0.0063 0.3669 0.1507 -0.1730 0.0591 27 O23 2py 1.1009 -0.6027 3.6036 0.8134 -1.1281 4.6363 28 N1 1s 1.2516 0.0776 -1.1973 0.1328 0.0218 -0.2656 29 N1 2px 0.7085 1.0103 0.0743 -0.1159 -0.0321 0.0496 30 N1 2px -1.0081 -1.7585 -0.3539 0.4808 0.1582 -0.0342 31 N1 2py 0.1890 -0.5689 -0.2019 0.7744 0.0756 -0.1040 32 N1 2py -0.0938 1.0129 0.2027 -1.6878 -0.3257 1.1310 33 N1 2pz -0.4776 0.0054 -0.1798 -0.7427 0.0347 -0.2092 34 N1 2pz 0.9905 -0.0095 0.3136 1.5565 -0.1588 1.2058 35 N2 2py -0.5282 0.5854 -0.0609 0.4835 0.0655 -0.0979 36 N2 2py 0.8406 -1.0425 0.2228 -1.2512 -0.2987 0.5997 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9906 1.9894 1.9876 1.9871 1.9855 1.9774 1.9751 1.0009 1.0007 1 FE 1s -0.5920 -0.0232 -0.0733 0.0196 0.0241 -0.1296 -0.0485 -0.0959 0.0007 0.0047 2 FE 1s -1.0452 -0.0427 -0.1371 0.0378 0.0443 -0.2514 -0.0961 -0.1915 0.0010 0.0067 3 FE 1s -0.6847 -0.0349 -0.1131 0.0307 0.0335 -0.1980 -0.0823 -0.1659 0.0040 0.0281 4 FE 1s -0.0355 -0.0308 -0.1068 0.0254 0.0222 -0.1397 0.2164 0.4753 -0.0193 -0.1478 5 FE 1s -0.0347 0.1395 0.4808 -0.1250 -0.0884 0.6766 -0.3725 -0.7862 0.0072 0.0791 6 FE 1s 0.0166 -0.0136 -0.0548 0.0164 0.0113 -0.1091 0.0024 0.0107 -0.0010 -0.0078 7 FE 2px 0.0003 -0.1141 0.0233 -0.0844 -0.0517 -0.0151 -0.0381 0.0177 -0.0002 0.0000 8 FE 2px 0.0018 -0.7531 0.1524 -0.5634 -0.3439 -0.1004 -0.2605 0.1212 -0.0018 0.0001 9 FE 2px 0.0005 -0.3851 0.0727 -0.3130 -0.1989 -0.0546 -0.1157 0.0529 -0.0039 0.0006 10 FE 2px -0.0022 0.0024 -0.0090 -0.0197 -0.0867 -0.0090 0.1976 -0.0937 -0.0066 0.0012 11 FE 2px 0.0035 -0.2421 0.1357 0.2965 0.1904 0.0301 0.0110 -0.0048 0.0214 -0.0030 12 FE 2pz -0.0023 0.0444 0.1214 -0.0084 -0.0032 -0.0886 0.0086 0.0221 0.0001 0.0012 13 FE 2pz -0.0146 0.2939 0.8015 -0.0549 -0.0205 -0.5922 0.0592 0.1511 0.0008 0.0085 14 FE 2pz -0.0001 0.1480 0.3946 -0.0200 -0.0048 -0.3659 0.0354 0.0881 -0.0009 -0.0062 15 FE 2pz -0.0646 0.0837 0.3223 -0.0893 -0.0639 0.5667 -0.1366 -0.3149 0.0167 0.1267 16 FE 2pz -0.0403 0.0179 0.0799 -0.0258 -0.0172 0.1855 0.0472 0.0890 0.0013 0.0060 17 FE 3d0 0.0009 0.0032 0.0104 -0.0064 0.0038 0.0097 -0.0263 -0.0613 -0.1595 -1.2523 18 FE 3d0 0.0019 0.0007 0.0001 -0.0004 0.0026 -0.0133 -0.0087 -0.0195 -0.0487 -0.3929 19 FE 3d0 0.0542 -0.0690 -0.2625 0.0737 0.0517 -0.4596 0.1006 0.2290 -0.0081 -0.0701 20 FE 3d1+ -0.0151 0.0605 -0.0292 0.3911 -0.7830 -0.0186 0.0343 -0.0162 -0.8963 0.1086 21 FE 3d1+ -0.0034 -0.0202 0.0143 0.1916 -0.2423 0.0008 -0.0043 0.0042 -0.2624 0.0325 22 FE 3d1+ 0.0053 -0.2483 0.1409 0.2654 0.2928 0.0342 -0.0835 0.0397 0.0443 -0.0052 23 FE 3d2+ 0.0152 -0.0786 0.0383 -0.3790 0.8075 0.0202 -0.0256 0.0110 -0.8623 0.1136 24 FE 3d2+ 0.0039 -0.0002 -0.0032 -0.1665 0.2516 0.0015 0.0096 -0.0062 -0.2529 0.0346 25 FE 3d2+ -0.0002 -0.0216 0.0105 0.0286 -0.0081 0.0004 0.0522 -0.0247 0.0079 -0.0004 26 FE 4f0 0.0002 -0.0006 -0.0002 0.0012 0.0006 -0.0007 0.0015 0.0033 0.0000 -0.0008 27 FE 4f1+ 0.0001 -0.0015 0.0016 -0.0013 0.0000 -0.0017 -0.0010 0.0008 -0.0001 0.0000 28 FE 4f2+ -0.0001 0.0019 0.0003 0.0000 0.0001 0.0006 -0.0023 0.0011 -0.0002 0.0001 29 FE 4f3+ 0.0000 -0.0010 -0.0018 -0.0001 -0.0001 0.0001 0.0012 0.0029 -0.0001 -0.0006 30 O1 2pz -0.0229 -0.0497 -0.0272 -0.0509 -0.0627 -0.0071 0.5615 0.0940 0.0051 -0.0436 31 O1 2pz -0.0182 -0.0581 -0.0127 -0.0066 -0.0649 -0.0040 0.4642 0.0734 0.0051 -0.0369 32 O1 2pz 0.0303 0.0630 -0.2381 -0.0899 -0.0862 -0.3030 0.1420 0.1545 -0.0215 -0.0330 33 O23 2pz -0.0387 0.0199 -0.0633 0.0567 0.0689 0.0345 -0.1536 0.7819 -0.0217 -0.0852 34 O23 2pz -0.0301 0.0339 -0.0615 0.0108 0.0692 0.0267 -0.1327 0.6399 -0.0187 -0.0708 35 O23 2pz 0.0676 -0.2035 -0.2827 0.2318 0.1850 -0.5543 0.1061 0.3868 0.0097 -0.0721 36 N1 1s -0.0207 -0.0436 0.1091 0.0591 0.0282 0.1338 -0.0084 -0.0183 0.0047 0.0057 37 N1 2px 0.0450 0.1032 -0.2627 -0.1408 -0.0769 -0.3313 0.0310 0.0436 -0.0229 -0.0087 38 N1 2px 0.0419 0.2529 -0.3474 -0.2874 -0.2312 -0.3499 0.0089 0.0795 -0.0308 -0.0177 39 N1 2py 0.0778 0.1918 -0.4610 -0.2536 -0.1392 -0.5739 0.0303 0.0862 -0.0138 -0.0185 40 N1 2py 0.0763 0.1736 -0.4568 -0.2139 -0.1693 -0.5760 0.0802 0.1089 -0.0301 -0.0332 41 N1 2pz 0.0629 0.1589 -0.3708 -0.2110 -0.1130 -0.4603 0.0205 0.0591 -0.0240 -0.0286 42 N1 2pz 0.0698 0.2001 -0.4415 -0.2397 -0.1988 -0.5272 0.0692 0.0966 -0.0315 -0.0148 43 N2 1s -0.0115 0.0731 0.0018 -0.0904 -0.0493 0.0557 -0.0032 -0.0104 -0.0036 0.0038 44 N2 2px -0.0513 0.3592 0.0033 -0.4426 -0.2627 0.2744 -0.0184 -0.0529 -0.0192 0.0149 45 N2 2px -0.0527 0.4222 -0.0278 -0.4845 -0.3681 0.2684 -0.0165 -0.0801 -0.0340 0.0265 46 N2 2pz 0.0359 -0.2562 0.0023 0.3163 0.1847 -0.1896 0.0145 0.0302 0.0183 -0.0187 47 N2 2pz 0.0420 -0.3155 0.0117 0.3616 0.2817 -0.2118 0.0003 0.0667 0.0280 -0.0131 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0232 0.0178 0.0135 0.0102 0.0078 0.0053 0.0051 0.0046 0.0036 0.0034 1 FE 1s 0.2149 0.0059 0.0064 -0.1365 0.0049 0.3194 0.2087 -0.0824 -0.0289 0.1127 2 FE 1s 0.5877 0.0162 0.0230 -0.4108 0.0185 1.1116 0.7345 -0.3375 -0.1017 0.4179 3 FE 1s 0.1654 0.0047 -0.0106 -0.0430 -0.0094 -0.3337 -0.2470 0.2910 0.0182 -0.1548 4 FE 1s -2.0458 -0.0575 -0.0532 1.6880 -0.0581 -3.4430 -2.1465 0.1603 0.6075 -1.9526 5 FE 1s 3.4897 0.1833 0.0537 -5.2949 -0.2311 -3.8124 -2.1317 -3.3450 -1.7638 6.4804 6 FE 1s 0.0526 0.0078 -0.0013 -0.2121 -0.0247 -0.5206 -0.3058 -0.2679 -0.0336 0.1380 7 FE 2px 0.0015 -0.0460 -0.0100 0.0005 0.0329 0.0644 -0.1035 -0.0036 0.0413 0.0142 8 FE 2px 0.0124 -0.3805 -0.0829 0.0049 0.2997 0.6167 -0.9970 -0.0352 0.4232 0.1478 9 FE 2px -0.0054 0.1256 0.0421 -0.0095 -0.2108 -0.5747 0.9300 0.0259 -0.4656 -0.1663 10 FE 2px -0.0272 1.0083 0.5817 0.0140 -0.6030 -0.9183 1.4059 0.0723 -1.2553 -0.3225 11 FE 2px -0.0037 -0.0281 -0.2533 -0.0035 -0.2322 -0.2861 0.4616 0.0284 0.3043 0.0973 12 FE 2pz -0.0041 0.0010 0.0004 -0.0762 -0.0049 -0.0778 -0.0453 -0.0680 -0.0008 0.0218 13 FE 2pz -0.0371 0.0090 0.0038 -0.6605 -0.0442 -0.7472 -0.4352 -0.6700 -0.0096 0.2316 14 FE 2pz -0.0437 -0.0087 -0.0026 0.4465 0.0350 0.6611 0.3831 0.5766 0.0159 -0.2625 15 FE 2pz 0.5695 -0.0117 0.0051 1.2505 0.1254 2.8622 1.7027 1.6869 0.3386 -1.3637 16 FE 2pz -0.5870 -0.0384 -0.0086 1.1492 0.0690 1.2556 0.7179 0.9341 0.2979 -1.1084 17 FE 3d0 -0.1576 -0.0035 0.0062 -0.4349 0.0053 0.0603 0.0036 0.7089 -0.0298 0.0593 18 FE 3d0 0.0817 0.0038 -0.0115 0.7196 -0.0198 -0.2619 -0.0805 -1.7898 0.0739 -0.1379 19 FE 3d0 -0.6342 -0.0154 -0.0099 0.4092 -0.0300 -0.8385 -0.5114 -0.3125 0.0775 -0.2500 20 FE 3d1+ -0.0040 -0.0508 -0.5584 0.0087 -0.6317 0.0596 -0.0660 0.0041 -0.1436 -0.0293 21 FE 3d1+ 0.0086 0.1312 1.2691 -0.0137 1.2690 0.0168 -0.0875 -0.0220 0.2633 0.0486 22 FE 3d1+ 0.0067 -0.4170 -0.6190 -0.0189 0.2622 0.1034 -0.1717 -0.0142 0.2477 0.0869 23 FE 3d2+ 0.0064 -0.1217 0.6404 0.0191 -0.5034 0.0995 -0.1449 0.0042 0.1132 0.0309 24 FE 3d2+ -0.0075 0.0510 -1.2838 -0.0344 0.8181 -0.3033 0.4672 0.0022 -0.2086 -0.0561 25 FE 3d2+ -0.0051 0.2119 -0.0103 -0.0082 0.1187 -0.1082 0.1424 0.0093 -0.0537 -0.0036 26 FE 4f0 -0.0079 0.0008 0.0012 -0.0009 -0.0025 -0.0098 0.0013 -0.0961 0.0093 -0.0184 27 FE 4f1+ 0.0003 -0.0037 -0.0013 0.0050 0.0049 -0.0121 0.0400 0.0122 0.0035 -0.0050 28 FE 4f2+ 0.0015 -0.0066 0.0043 0.0051 0.0000 0.0058 0.0055 0.0227 -0.0166 0.0000 29 FE 4f3+ -0.0055 0.0034 0.0011 -0.0083 -0.0052 0.0132 0.0295 -0.0596 0.0032 -0.0197 30 O1 2pz 0.4597 -0.6719 0.1127 0.1499 0.0682 -0.3562 0.1480 0.2226 -0.0302 -0.0049 31 O1 2pz -0.1562 0.3976 0.1522 -0.1607 0.0401 0.7662 -0.2886 -0.3738 0.1831 0.0724 32 O1 2pz -0.5300 0.1202 0.2106 0.4170 0.1562 0.7826 -0.4856 -0.0065 0.3928 -0.5794 33 O23 2pz 0.8642 0.7020 -0.1324 0.3199 -0.0644 -0.1909 -0.5098 0.4168 0.0235 0.0224 34 O23 2pz -0.2860 -0.4041 -0.1312 -0.3393 -0.0379 0.4732 1.1036 -0.6686 -0.2055 -0.0146 35 O23 2pz -1.0647 -0.1836 -0.2176 0.7992 -0.1189 0.2291 1.0750 0.0727 0.1124 -1.2917 36 N1 1s 0.0867 -0.0275 -0.0030 -0.1480 0.0172 0.0252 -0.0867 -0.0542 -0.1145 -0.3207 37 N1 2px -0.1907 0.1049 0.0397 0.2588 0.0554 -0.0824 0.1525 0.1227 0.2052 0.4897 38 N1 2px -0.2342 0.0288 0.4572 0.3043 0.0604 0.0485 -0.1205 0.1191 -0.2637 -1.1131 39 N1 2py -0.3277 0.0849 0.0866 0.4522 -0.1043 -0.1109 0.2242 0.2117 0.3336 0.8426 40 N1 2py -0.4093 0.1812 0.4423 0.5180 0.1731 0.0613 -0.1862 0.2078 -0.4163 -1.8917 41 N1 2pz -0.2400 0.0796 0.0511 0.4578 0.0037 -0.1193 0.2059 0.0515 0.2691 0.7131 42 N1 2pz -0.3200 0.1809 0.5129 0.2585 0.0674 0.1621 -0.0028 0.1014 -0.4086 -1.5864 43 N2 1s 0.0416 0.0322 0.0015 -0.0723 -0.0266 -0.0502 0.0679 -0.0149 0.2259 -0.0797 44 N2 2px 0.1830 0.1448 0.0889 -0.2509 -0.0960 -0.1513 0.2528 -0.0780 0.7361 -0.2303 45 N2 2px 0.2364 0.2027 0.6351 -0.3030 0.1713 0.0836 -0.1715 -0.1673 -1.2935 0.6655 46 N2 2pz -0.1157 -0.0919 -0.0477 0.2247 0.0192 0.1127 -0.1940 -0.0043 -0.5193 0.1759 47 N2 2pz -0.1587 -0.2016 -0.5233 0.1253 -0.0580 0.0477 0.1075 0.0803 0.9759 -0.4589 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0021 0.0019 0.0018 0.0018 0.0010 0.0006 0.0005 0.0005 1 FE 1s -0.0400 -0.1370 0.3190 0.0319 -0.2980 -0.0506 0.6983 0.0042 -0.0228 0.0019 2 FE 1s -0.1712 -0.5873 1.3625 0.1302 -1.3320 -0.2243 3.4987 0.0203 -0.0994 0.0092 3 FE 1s 0.1533 0.5173 -1.1659 -0.0837 1.3347 0.2175 -4.3955 -0.0139 -0.0462 -0.0130 4 FE 1s 0.0641 0.1538 -0.3184 -0.1374 -0.9546 -0.1156 7.6259 0.0756 -0.9049 -0.0027 5 FE 1s 0.6751 2.4140 -6.0590 -1.1409 1.9979 0.4787 9.7984 0.0706 1.9496 0.0758 6 FE 1s 0.0741 0.2186 -0.4782 -0.0768 0.0719 0.0254 1.1540 0.0537 -0.7652 -0.0122 7 FE 2px -0.0195 0.0142 -0.0054 0.0076 0.0041 -0.0910 -0.0008 0.0099 0.0005 -0.0017 8 FE 2px -0.1917 0.1559 -0.0722 0.0961 0.0535 -1.1686 -0.0027 0.1389 0.0009 -0.1120 9 FE 2px 0.2933 -0.2338 0.1016 -0.1311 -0.0773 1.6850 0.0039 -0.3561 -0.0085 0.1986 10 FE 2px -0.8092 0.6142 -0.1450 0.2021 0.1464 -3.3584 0.0009 2.9441 0.1154 -0.6898 11 FE 2px -0.0432 0.0720 -0.0187 -0.0255 0.0283 -0.4381 0.0328 0.0437 -0.0400 -0.3893 12 FE 2pz -0.0108 -0.0352 0.0833 0.0160 -0.0307 -0.0074 -0.0366 0.0002 -0.0011 -0.0001 13 FE 2pz -0.1335 -0.4260 0.9739 0.1906 -0.3870 -0.0856 -0.6025 -0.0041 0.0460 -0.0012 14 FE 2pz 0.1671 0.5780 -1.3839 -0.2803 0.5361 0.1173 1.1349 0.0048 -0.0109 0.0030 15 FE 2pz -0.3008 -1.3265 3.7502 0.8420 -0.9506 -0.2678 -7.2055 0.0186 -0.8535 -0.0404 16 FE 2pz -0.1898 -0.6539 1.6016 0.3015 -0.4032 -0.1031 -3.0903 -0.0613 0.4424 -0.0048 17 FE 3d0 0.0281 -0.0051 0.1426 0.0484 -0.0940 -0.0102 -0.2044 0.0104 -0.2155 -0.0057 18 FE 3d0 -0.0687 0.0701 -0.5807 -0.1861 0.3002 0.0388 1.0593 -0.0413 0.8702 0.0216 19 FE 3d0 0.1155 0.3176 -0.6618 -0.1075 -0.0734 0.0310 1.5626 0.1266 -2.5515 -0.0288 20 FE 3d1+ -0.0192 0.0073 -0.0105 0.0174 0.0021 -0.1352 -0.0034 0.0291 0.0003 0.1868 21 FE 3d1+ 0.1011 -0.0582 0.0430 -0.0588 -0.0181 0.5927 0.0177 -0.1967 -0.0064 -0.7264 22 FE 3d1+ 0.3314 -0.2289 -0.0449 -0.0532 -0.0096 0.2079 -0.0142 -2.8657 -0.2346 3.1887 23 FE 3d2+ 0.0196 -0.0193 0.0007 0.0013 -0.0046 0.1109 0.0038 -0.0062 -0.0087 0.1881 24 FE 3d2+ -0.0799 0.0757 -0.0078 -0.0020 0.0206 -0.4426 -0.0171 0.1015 0.0423 -0.6868 25 FE 3d2+ -0.0827 0.0426 -0.0244 0.0464 -0.0004 -0.0927 0.0247 0.6645 -0.1015 2.6345 26 FE 4f0 0.3857 0.6201 -0.3328 0.0903 -1.1376 -0.0067 -0.2075 -0.0035 0.0535 0.0000 27 FE 4f1+ 0.4976 -0.9000 -0.5188 0.7969 -0.1059 -0.1261 -0.0044 0.0780 0.0079 -0.0402 28 FE 4f2+ -1.0735 0.2097 -0.2141 0.8062 -0.1272 0.2508 0.0042 -0.1520 -0.0054 -0.0205 29 FE 4f3+ 0.5949 0.6984 0.4874 0.8059 0.4922 0.0330 0.1117 -0.0134 0.0884 0.0004 30 O1 2pz -0.0482 0.0180 0.0723 0.0214 -0.0450 -0.1258 -0.0093 0.3007 0.2094 0.0619 31 O1 2pz 0.2041 -0.1115 -0.0631 -0.0528 0.0958 0.6159 -0.3367 -1.0676 -0.6280 -0.1250 32 O1 2pz -0.0098 -0.2269 0.2951 0.0320 -0.1555 0.8442 -0.7116 0.5154 -0.1541 -0.7914 33 O23 2pz 0.0557 -0.0785 0.1496 0.0226 -0.1096 0.1086 0.0063 -0.3404 0.3504 -0.0502 34 O23 2pz -0.2042 0.2063 -0.1904 0.0438 0.2698 -0.5779 -0.7495 1.1760 -1.0223 0.0894 35 O23 2pz -0.1663 -0.2011 0.4502 0.0077 -0.1776 -0.9174 -1.2977 -0.5564 -0.7074 0.7867 36 N1 1s 0.0005 0.0064 -0.0350 -0.0118 0.0061 0.0331 0.0630 -0.0077 -0.0029 0.0129 37 N1 2px -0.0285 -0.0039 0.0841 0.0289 -0.0444 -0.1564 -0.0209 0.5646 0.3012 0.4981 38 N1 2px -0.0629 -0.1076 0.3598 0.0645 -0.2110 0.0283 0.0203 0.7678 -0.3517 -0.9220 39 N1 2py -0.0106 -0.0360 0.1518 0.0298 -0.0826 -0.1292 -0.0301 -0.3364 0.4742 -0.5155 40 N1 2py -0.0902 -0.1961 0.5738 0.1152 -0.3571 -0.2459 0.0173 0.1512 -0.7471 0.7495 41 N1 2pz -0.0165 -0.0442 0.1536 0.0355 -0.0671 -0.1207 -0.1175 -0.3342 -0.5721 0.3210 42 N1 2pz -0.1742 -0.1792 0.4677 0.0885 -0.1773 -0.3250 -0.0863 0.3795 0.3139 -0.4353 43 N2 1s -0.0030 0.0091 -0.0260 -0.0060 0.0073 -0.0379 0.0304 0.0064 -0.0009 -0.0109 44 N2 2px -0.0263 0.0538 -0.1135 -0.0184 0.0669 -0.1819 0.0113 0.0345 -0.2677 -0.2205 45 N2 2px -0.0021 0.1471 -0.3278 -0.0463 0.2033 -0.0577 -0.0081 0.4634 0.4267 0.2019 46 N2 2pz 0.0069 -0.0419 0.0961 0.0197 -0.0470 0.1093 -0.0576 0.3795 -0.2436 -0.3470 47 N2 2pz 0.0391 -0.1651 0.2405 -0.0078 -0.0963 0.2227 -0.0373 -0.4153 0.0946 0.4303 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0157 0.0033 -0.0830 -0.0033 -0.1347 0.0006 0.0000 -0.0125 0.0003 -0.0106 2 FE 1s -0.0861 0.0212 -0.5392 -0.0234 -0.9839 -0.0188 -0.0124 0.2523 -0.0038 0.0543 3 FE 1s 0.1111 -0.0441 0.9975 0.0266 1.4764 -0.1024 0.0192 -0.4861 0.0077 -0.1286 4 FE 1s -0.2520 0.0596 -1.7134 -0.1147 -4.2188 1.8863 -0.0308 1.5409 0.0393 -1.0016 5 FE 1s 0.5821 -0.1720 5.8566 1.2512 36.9569 1.1277 0.4872 -12.2559 -0.0876 2.9229 6 FE 1s 0.0014 0.0092 -0.1531 0.0691 1.5589 1.5469 0.0451 -0.5321 -0.0125 0.4489 7 FE 2px -0.0095 0.0003 0.0002 -0.0157 0.0006 -0.0005 -0.0120 0.0004 0.0557 0.0069 8 FE 2px 0.3760 -0.0984 0.0012 0.1940 -0.0149 -0.0036 0.0248 0.0012 0.0054 -0.0006 9 FE 2px -0.6995 0.2378 -0.0006 -0.4556 0.0320 0.0072 -0.0888 -0.0026 0.0586 0.0106 10 FE 2px 3.1271 -1.4214 -0.0046 2.7286 -0.1771 -0.0431 0.9249 0.0215 -0.3706 -0.0676 11 FE 2px 1.7136 0.0002 0.0234 0.8980 -0.0403 0.0136 -1.1272 -0.0352 -0.7714 -0.0217 12 FE 2pz 0.0012 0.0000 -0.0060 0.0021 0.0399 0.0578 0.0034 -0.0187 -0.0024 0.0789 13 FE 2pz 0.0051 -0.0088 0.1310 -0.0113 -0.1967 -0.1667 -0.0011 -0.0204 -0.0004 0.0129 14 FE 2pz -0.0093 0.0217 -0.3524 0.0280 0.4104 0.4521 0.0068 0.0387 -0.0025 0.0712 15 FE 2pz 0.0670 -0.1844 3.2461 -0.1960 -1.5891 -5.4681 -0.0888 -0.4042 -0.0349 0.6118 16 FE 2pz -0.1111 -0.0020 -0.5588 -0.3175 -8.3540 -2.6149 -0.1292 2.4167 0.0342 -1.0316 17 FE 3d0 -0.0020 -0.0025 0.0201 -0.0035 -0.0545 0.1109 0.0010 -0.0181 0.0001 -0.0064 18 FE 3d0 0.0044 0.0204 -0.2709 0.0244 0.3381 -0.4666 -0.0036 0.0680 -0.0042 0.1144 19 FE 3d0 -0.1473 0.0134 -0.9062 -0.1394 -4.8614 7.5283 0.0521 1.6955 0.1724 -3.9127 20 FE 3d1+ -0.0895 0.0358 0.0034 0.0593 -0.0004 -0.0005 -0.0279 -0.0008 -0.0058 -0.0004 21 FE 3d1+ 0.4387 -0.1550 -0.0196 -0.3964 0.0072 0.0008 0.1300 0.0032 0.1177 0.0067 22 FE 3d1+ -1.5289 3.6947 0.2349 0.5280 -0.0018 -0.0132 -1.1046 -0.0148 -1.7542 -0.0339 23 FE 3d2+ 0.1141 0.0833 0.0063 0.0660 -0.0048 -0.0029 0.0199 0.0007 0.0037 0.0003 24 FE 3d2+ -0.5200 -0.4395 -0.0335 -0.3172 0.0239 0.0125 -0.0916 -0.0032 0.0268 -0.0008 25 FE 3d2+ 1.4489 2.2253 0.2356 3.5983 -0.1767 -0.0498 0.2413 0.0119 -2.5608 -0.1054 26 FE 4f0 0.0033 0.0016 -0.0224 0.0005 -0.0031 -0.0419 0.0007 -0.0046 0.0006 0.0072 27 FE 4f1+ 0.0135 -0.0298 -0.0010 0.0244 0.0001 -0.0003 0.0172 -0.0002 -0.0171 -0.0006 28 FE 4f2+ 0.0193 0.0532 -0.0007 -0.0601 0.0038 0.0022 -0.0215 -0.0003 -0.0119 0.0009 29 FE 4f3+ -0.0014 0.0066 -0.0639 0.0025 0.0039 0.0221 0.0001 0.0019 -0.0008 -0.0153 30 O1 2pz -0.2042 -0.1170 -0.2037 0.1796 -0.0728 0.0454 0.0300 0.0207 -0.0380 0.0206 31 O1 2pz 0.4859 0.4958 0.7784 -0.7686 0.3194 -0.1668 -0.1501 -0.1408 0.2166 -0.1729 32 O1 2pz -2.6014 -1.5454 -1.8341 -1.2217 -4.1632 2.5976 0.1030 1.5443 0.7200 -0.7303 33 O23 2pz 0.2153 0.1540 -0.4002 -0.1627 -0.1363 0.0870 -0.0302 0.0399 0.0349 0.0502 34 O23 2pz -0.4901 -0.6314 1.5271 0.7110 0.5755 -0.3284 0.1565 -0.2727 -0.1906 -0.4080 35 O23 2pz 2.4240 1.7856 -3.2923 0.9417 -8.6203 5.0844 -0.1654 3.0887 -0.6324 -1.4674 36 N1 1s -0.0362 0.0581 0.0154 -0.0524 0.3855 0.1931 1.1116 1.6113 0.0239 0.1367 37 N1 2px 0.1708 0.3906 0.3246 -1.1580 0.0460 0.1002 -0.1415 0.0966 -0.8698 0.1891 38 N1 2px 0.6775 -0.8056 0.0538 -1.6713 -1.0850 0.6229 0.5711 0.2130 2.7014 -0.7333 39 N1 2py -0.2502 0.3243 0.6452 0.5957 -0.0178 0.1504 0.1322 0.1731 0.7001 0.4693 40 N1 2py -0.0603 0.9901 0.3787 1.4595 -2.0128 1.0732 0.0006 0.3558 -2.0539 -1.6613 41 N1 2pz 0.0470 -0.5503 -0.7732 0.0187 0.4166 -0.4574 0.2125 0.2111 -0.3142 -0.8202 42 N1 2pz 0.1465 -1.0980 -1.2666 -0.1896 -0.2458 -1.3727 0.0318 -0.0061 0.8759 2.9867 43 N2 1s 0.0457 -0.0551 0.0017 0.0761 0.1981 0.1141 -1.1512 0.7753 -0.0264 0.0609 44 N2 2px -0.1605 0.5311 -0.3170 -0.0361 0.0007 -0.0828 0.0518 -0.1006 0.2047 -0.2581 45 N2 2px 0.3695 0.5018 -0.1128 0.5737 1.0855 -0.6498 0.2895 -0.1898 -0.5423 0.9068 46 N2 2pz -0.0680 0.6103 -0.3353 0.0314 0.2061 -0.2183 -0.2111 0.0965 0.3727 -0.4163 47 N2 2pz -0.1401 1.2091 -0.5230 0.2374 -0.1344 -0.6970 -0.0907 0.0008 -1.0806 1.4994 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0022 -0.0059 0.0269 -0.0207 2.4359 0.0935 0.1167 2 FE 1s -0.0028 -0.0068 0.0610 -0.0449 2.5257 0.1126 0.1543 3 FE 1s 0.0072 0.0073 -0.0966 0.0701 -1.6179 -0.1065 -0.1433 4 FE 1s 0.0364 -0.0063 0.3138 -0.2256 1.5684 -0.6003 0.8864 5 FE 1s 0.0234 -0.3740 2.3354 -1.8182 -2.3896 15.1175 -15.1210 6 FE 1s -0.0001 -0.0132 0.2128 -0.1572 0.3859 1.2169 -10.0294 7 FE 2px 0.1898 -0.6304 0.9449 1.3392 -0.0007 -0.0010 -0.0003 8 FE 2px 0.0557 -0.4263 0.6571 0.9306 -0.0004 -0.0007 -0.0002 9 FE 2px 0.1131 0.2414 -0.4085 -0.5767 0.0000 0.0005 0.0001 10 FE 2px -0.9519 -0.0019 0.5895 0.8042 0.0014 0.0018 0.0020 11 FE 2px -0.3539 5.3731 1.5931 1.7920 0.0096 0.0395 0.0125 12 FE 2pz -0.0057 0.0750 -1.4213 1.0387 0.0137 -0.0588 0.0131 13 FE 2pz -0.0041 0.0531 -0.9791 0.7165 -0.0052 -0.0499 0.0121 14 FE 2pz 0.0024 -0.0357 0.5979 -0.4391 0.0496 0.0542 -0.0174 15 FE 2pz -0.0614 0.0860 -1.0886 0.8093 -0.7506 -0.2270 0.2403 16 FE 2pz -0.0028 0.1181 -0.6391 0.5022 0.3380 -7.5414 8.3477 17 FE 3d0 0.0005 0.0006 -0.0053 0.0039 -0.0186 -0.0007 -0.0034 18 FE 3d0 -0.0052 -0.0058 0.0624 -0.0462 0.1094 0.0012 0.0163 19 FE 3d0 0.1701 0.0122 0.2006 -0.1437 0.5529 -0.0078 0.3568 20 FE 3d1+ -0.0026 -0.0007 0.0021 0.0030 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0222 0.0062 -0.0143 -0.0204 -0.0002 0.0005 0.0003 22 FE 3d1+ 1.5373 -1.0348 -0.5553 -0.6729 -0.0022 -0.0137 -0.0065 23 FE 3d2+ 0.0114 -0.0104 -0.0024 -0.0024 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0907 0.0375 0.0094 0.0092 0.0001 0.0001 0.0001 25 FE 3d2+ 0.3804 0.8823 0.3993 0.4892 0.0021 0.0055 0.0006 26 FE 4f0 -0.0002 0.0002 -0.0057 0.0046 -0.0051 -0.0028 0.0001 27 FE 4f1+ 0.0065 -0.0061 0.0015 0.0041 -0.0001 -0.0002 0.0000 28 FE 4f2+ 0.0060 0.0144 -0.0008 -0.0008 0.0000 0.0001 -0.0001 29 FE 4f3+ 0.0005 -0.0007 0.0038 -0.0017 0.0036 -0.0036 0.0022 30 O1 2pz -0.0421 -0.0109 -0.0039 0.0041 0.0075 0.0077 0.0012 31 O1 2pz 0.3082 0.0898 -0.0606 -0.0499 -0.0927 -0.0619 -0.0062 32 O1 2pz -0.8932 -1.3158 -0.5373 -0.4512 0.3145 -0.2003 0.5553 33 O23 2pz 0.0391 0.0116 -0.0087 0.0058 0.0148 0.0154 0.0024 34 O23 2pz -0.2857 -0.0821 0.0062 0.0886 -0.1844 -0.1243 -0.0127 35 O23 2pz 0.9713 1.3761 0.2701 0.6679 0.6340 -0.3751 1.1195 36 N1 1s -0.1848 0.3441 0.1493 0.0881 0.0523 -0.2792 0.0350 37 N1 2px -0.7343 0.0560 0.0718 0.0944 0.0060 -0.0335 -0.0249 38 N1 2px 1.4752 -0.4331 -0.3655 -0.3111 0.0799 0.1611 0.1493 39 N1 2py -0.0679 0.0695 0.0183 0.0214 0.0091 -0.0563 -0.0417 40 N1 2py 0.2782 -0.4239 -0.1861 0.0534 0.1432 0.2744 0.2530 41 N1 2pz 0.4985 0.1045 -0.0308 0.0320 0.0005 -0.1557 0.0477 42 N1 2pz -1.3796 -0.6113 -0.0340 -0.0403 0.0920 1.0351 -0.4565 43 N2 1s 0.1747 -0.3420 -0.0854 -0.1327 0.0259 -0.1460 0.0148 44 N2 2px -0.4005 0.0916 0.0545 0.0648 -0.0049 0.0334 0.0246 45 N2 2px 0.8810 -0.6187 -0.1233 -0.2772 -0.0845 -0.1654 -0.1493 46 N2 2pz -0.4588 -0.0906 -0.0249 0.0117 0.0007 -0.0795 0.0234 47 N2 2pz 1.2029 0.5757 0.0535 0.0211 0.0459 0.5238 -0.2274 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9897 1.9853 1.9726 1.0005 1.0004 0.0176 0.0074 0.0067 0.0048 0.0035 1 FE 2py 0.1298 -0.0876 0.0295 0.0011 -0.0020 0.0456 -0.0548 0.0138 -0.1116 -0.0515 2 FE 2py 0.8568 -0.5871 0.2033 0.0077 -0.0144 0.3780 -0.4991 0.1307 -1.0869 -0.5324 3 FE 2py 0.4436 -0.3262 0.0792 0.0000 0.0100 -0.1223 0.3815 -0.0899 1.0359 0.5947 4 FE 2py 0.0240 0.0036 -0.2072 -0.0256 0.0791 -0.9957 1.3404 -0.1005 1.3326 1.2326 5 FE 2py 0.2017 0.3836 0.0690 0.0193 -0.0949 0.0140 -0.0341 -0.2915 0.6425 -0.3167 6 FE 3d2- 0.0097 0.0387 0.1090 -1.1715 0.4901 -0.1444 -0.6645 0.2464 0.3442 0.1249 7 FE 3d2- 0.0254 0.0610 0.0753 -0.3117 0.1116 0.1006 1.2957 -0.3260 -0.9333 -0.2263 8 FE 3d2- -0.0244 -0.0399 0.0470 0.0251 -0.0152 0.2136 -0.0367 -0.0765 -0.1420 -0.0764 9 FE 3d1- 0.0245 0.0643 0.1043 0.4780 1.1853 0.0005 -0.2225 -0.7759 0.0442 0.1454 10 FE 3d1- 0.0440 0.0931 0.0781 0.1392 0.3022 -0.0365 0.5510 1.6595 -0.4062 -0.2620 11 FE 3d1- 0.1889 0.3660 0.1507 0.0262 -0.1899 0.3928 -0.6159 -0.0117 -0.0787 -0.2707 12 FE 4f3- -0.0018 0.0020 -0.0002 0.0001 -0.0002 0.0052 -0.0103 0.0037 -0.0248 -0.0155 13 FE 4f2- 0.0031 -0.0004 -0.0023 -0.0006 0.0006 -0.0057 -0.0012 -0.0013 0.0026 -0.0023 14 FE 4f1- 0.0001 -0.0001 0.0008 0.0002 -0.0002 0.0088 -0.0037 0.0092 0.0186 -0.0106 15 O23 2pz -0.1336 -0.0642 0.7956 0.0863 -0.1578 -1.1925 -0.2523 -0.1870 -0.4910 -0.0455 16 O23 2pz -0.1404 -0.1078 0.6415 0.0804 -0.1464 0.6785 0.1001 -0.1039 1.1930 0.3254 17 O23 2pz 0.1435 0.2978 0.1611 0.0155 -0.1196 0.2129 0.2622 -0.2226 1.3602 0.4216 18 N1 1s 0.0924 0.1705 0.0400 0.0069 -0.0336 0.0550 -0.0539 0.0254 -0.1561 0.3448 19 N1 2px -0.2290 -0.4304 -0.0903 -0.0268 0.0949 -0.0993 0.2049 -0.0416 0.2175 -0.5530 20 N1 2px -0.2078 -0.3937 -0.1085 -0.0281 0.1231 -0.1674 0.3231 0.3320 -0.3449 0.8938 21 N1 2py -0.3887 -0.7338 -0.1687 -0.0349 0.1689 -0.2248 0.3084 0.0250 0.4077 -0.9697 22 N1 2py -0.4871 -0.9130 -0.1922 -0.0617 0.2830 -0.2049 0.7184 0.6102 -0.6562 1.5900 23 N1 2pz -0.3247 -0.6108 -0.1305 -0.0225 0.1387 -0.1554 0.2186 0.0673 0.3637 -0.7801 24 N1 2pz -0.3866 -0.7314 -0.1851 -0.0479 0.2385 -0.2799 0.7337 0.4637 -0.4346 1.3815 25 N2 2py 0.0039 0.0055 -0.0061 0.0058 0.0023 -0.0266 -0.0220 0.0481 0.0171 -0.0060 26 N2 2py -0.0642 -0.1162 -0.0020 -0.0067 0.0350 0.0427 0.0820 0.0169 -0.0289 0.0229 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0022 0.0020 0.0019 0.0017 0.0006 0.0005 0.0005 0.0004 0.0003 0.0002 1 FE 2py -0.0152 -0.0232 -0.0006 0.0877 0.0097 0.0027 0.0003 0.0123 -0.0023 -0.0159 2 FE 2py -0.1528 -0.2655 -0.0129 1.1423 0.1356 0.1195 -0.0108 -0.3560 -0.0577 0.2089 3 FE 2py 0.2349 0.3926 0.0116 -1.6599 -0.3458 -0.2186 0.0179 0.6693 0.1581 -0.4841 4 FE 2py -0.6699 -0.9821 0.0627 3.4596 2.8948 0.8545 -0.0590 -3.0090 -1.0613 2.8724 5 FE 2py -0.0361 -0.0708 0.0480 0.4838 -0.0304 0.3391 -0.0554 -1.7659 0.3256 0.9212 6 FE 3d2- -0.0180 -0.0314 0.0096 0.1384 -0.0209 0.1764 -0.0038 0.1015 -0.0848 -0.0678 7 FE 3d2- 0.0664 0.1155 -0.0319 -0.5013 -0.0066 -0.6743 0.0114 -0.4553 0.4652 0.3238 8 FE 3d2- 0.0800 0.0774 0.0194 -0.1419 -0.8525 2.7039 -0.0877 1.0280 -2.3661 -3.5791 9 FE 3d1- -0.0283 -0.0233 -0.0110 0.1653 0.0154 -0.1799 0.0097 0.1008 0.0267 0.0480 10 FE 3d1- 0.1145 0.1179 0.0269 -0.6658 -0.1628 0.7085 -0.0418 -0.4850 -0.1063 -0.3565 11 FE 3d1- 0.1988 0.3962 -0.0604 -0.2352 -2.6727 -3.4483 0.1461 1.8809 3.4830 0.3600 12 FE 4f3- -1.0015 0.6699 0.7371 -0.0044 0.0075 0.0011 0.0476 -0.0005 -0.0047 0.0001 13 FE 4f2- 0.9539 0.8113 0.5582 0.3031 0.1536 -0.0076 0.0063 0.0214 -0.0583 0.0612 14 FE 4f1- -0.1936 0.8863 -1.0683 0.1575 0.0810 0.0482 -0.0023 -0.0112 -0.0297 0.0281 15 O23 2pz 0.0608 0.1033 -0.0161 -0.2050 -0.5329 0.0662 -0.0178 -0.3579 0.2713 -0.2968 16 O23 2pz -0.2725 -0.4127 0.0267 1.0825 1.8436 -0.0756 0.0492 0.8469 -1.0421 1.2917 17 O23 2pz -0.1278 -0.1417 0.0634 1.6264 -0.7692 -1.5633 -0.0465 -4.0042 3.3633 2.0072 18 N1 1s 0.0008 0.0013 -0.0011 -0.0475 0.0017 -0.0119 0.0029 0.1278 0.0517 -0.1220 19 N1 2px -0.0056 -0.0052 0.0097 0.0957 -0.3417 0.4644 -0.9892 0.3430 0.3494 0.6033 20 N1 2px -0.0818 -0.0070 0.0318 0.1827 0.1907 -0.8213 -0.9120 0.2324 0.9925 1.5308 21 N1 2py -0.0248 -0.0454 0.0062 0.2509 0.2217 0.1379 0.5630 0.2063 0.7966 -0.4665 22 N1 2py -0.0410 -0.0963 -0.0196 0.1447 0.9498 0.1133 0.5401 -0.5730 0.4076 0.1893 23 N1 2pz -0.0064 -0.0101 0.0043 0.1588 -0.6085 -0.5989 0.0181 -0.2359 -1.0134 -0.0111 24 N1 2pz -0.1318 -0.1787 -0.0173 0.4556 0.6630 0.8588 -0.0306 -0.4371 -2.0191 -0.3191 25 N2 2py -0.0102 -0.0139 0.0004 0.0453 0.4154 -0.3914 -0.5600 -0.1464 0.0880 -0.7469 26 N2 2py -0.0207 0.0105 0.0221 -0.0793 0.3151 0.7085 -0.5950 -0.4514 -0.6624 -1.2171 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0003 -0.0214 0.0511 -0.1908 1.7478 0.1694 2 FE 2py -0.0011 0.0255 0.0047 -0.0566 1.2106 0.1258 3 FE 2py 0.0029 -0.0988 0.0545 -0.1121 -0.7417 -0.0952 4 FE 2py -0.0173 0.9852 -0.3182 0.9397 0.9002 0.4059 5 FE 2py 0.0078 -0.5857 -0.6968 0.3646 -0.2775 5.9295 6 FE 3d2- 0.0006 -0.0197 -0.0011 0.0120 -0.0017 0.0086 7 FE 3d2- -0.0026 0.1015 -0.0306 -0.0930 0.0063 -0.0407 8 FE 3d2- 0.0219 -0.5008 2.5253 0.3620 -0.1690 -1.0651 9 FE 3d1- -0.0001 -0.0252 -0.0096 0.0036 0.0038 -0.0020 10 FE 3d1- 0.0004 0.1214 0.1290 -0.0278 -0.0246 -0.0041 11 FE 3d1- -0.0081 -1.0761 -1.8384 -1.4940 -0.3237 -1.2719 12 FE 4f3- -0.0422 0.0003 0.0015 0.0019 -0.0014 -0.0012 13 FE 4f2- -0.0011 0.0173 0.0122 0.0067 0.0075 -0.0121 14 FE 4f1- 0.0000 0.0162 -0.0176 -0.0045 0.0052 -0.0037 15 O23 2pz 0.0000 -0.0361 0.0606 -0.0713 -0.0083 0.0057 16 O23 2pz -0.0024 0.2234 -0.3442 0.5213 0.1803 -0.0486 17 O23 2pz -0.0172 0.1934 -1.1647 -1.5809 0.0421 2.5135 18 N1 1s -0.0080 2.0132 0.1438 0.2754 -0.0022 0.5022 19 N1 2px -1.0929 0.1065 0.7309 0.0452 -0.0033 0.0555 20 N1 2px 1.5084 0.0715 -2.1391 -0.2014 0.1300 -0.3900 21 N1 2py 0.6343 0.0606 -0.0208 0.7864 0.0748 0.1814 22 N1 2py -0.8858 0.4449 0.2093 -1.7102 -0.0592 -1.1267 23 N1 2pz -0.0058 0.3889 -0.5971 -0.8172 -0.0629 0.1332 24 N1 2pz 0.0068 -0.0526 1.7529 2.1701 0.3792 -0.9341 25 N2 2py -0.6354 -0.0707 -0.6353 0.3542 0.0401 0.0455 26 N2 2py 0.8902 0.1749 1.9409 -0.6804 -0.1412 -0.2332 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4949 0.4814 0.9564 1.8194 3.6461 0.1254 0.0627 2px 4.2676 0.0000 0.0000 1.5153 3.6257 1.1570 2.4267 2pz 4.7717 0.0000 0.0000 1.6968 3.3435 2.4486 1.2293 3d0 1.9824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.8087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.6364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2678 0.0000 0.0000 1.9153 3.2365 3.5904 -0.0339 3d2- 2.1448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7575 0.4814 0.9564 6.9468 13.8517 7.3214 3.6848 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.02541314 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.02427930 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.62865685 0.00000000 0.00000000 -214.59493569 0.00000000 -454.06759453 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.58252785 0.00000000 0.00000000 -30.55716411 0.00000000 2.73020384 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.70260826 0.00000000 0.00000000 120.25319000 0.00000000 -238.95579826 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.66904772 0.00000000 0.00000000 -16.13100210 0.00000000 33.80004982 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00046533 0.00015697 -0.00006781 0.00018685 0.00074133 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM -0.00159664 0.00163645 -0.00157106 0.00162695 0.00009570 ATVX 0.00012577 -0.00036583 -0.00053970 -0.00034231 -0.00112208 AIVX -0.00064423 0.00004236 -0.00119035 0.00003072 -0.00176151 VJAIP 0.00000000 0.00000000 -0.00010596 0.00000000 -0.00010596 VJAIM 0.00000000 0.00000000 -0.00025902 0.00000000 -0.00025902 BVATP -0.00017500 0.00012828 -0.00017992 0.00012823 -0.00009841 BVATM 0.00030045 -0.00029891 0.00029465 -0.00030101 -0.00000482 BJATP 0.00000000 0.00000000 0.00005172 0.00000000 0.00005172 BJATM 0.00000000 0.00000000 -0.00013129 0.00000000 -0.00013129 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00152432 0.00129930 -0.00369875 0.00132943 -0.00259434 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00029490 -0.00012151 0.00003573 -0.00000480 0.00020432 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM 0.00131548 -0.00135347 0.00130798 -0.00132073 -0.00005074 ATVX -0.00020853 0.00022285 -0.00011525 0.00019774 0.00009681 AIVX 0.00015658 -0.00010125 0.00008581 -0.00013540 0.00000573 VJAIP 0.00000000 0.00000000 -0.00002785 0.00000000 -0.00002785 VJAIM 0.00000000 0.00000000 0.00001553 0.00000000 0.00001553 BVATP 0.00009944 -0.00011086 0.00010290 -0.00011399 -0.00002251 BVATM -0.00025045 0.00024867 -0.00024790 0.00024521 -0.00000446 BJATP 0.00000000 0.00000000 0.00000521 0.00000000 0.00000521 BJATM 0.00000000 0.00000000 -0.00000984 0.00000000 -0.00000984 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00140743 -0.00121557 0.00115233 -0.00113197 0.00021221 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 2121.52 4594.28 Properties 153.10 196.64 Gradients 16.65 39.05 Total time 7355.6518561.84 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.86428594 0.00022581 -0.00259434 0.00021873 -0.84920645 0.00021221 -0.00268457 0.00017838 -0.81972763 1 2 3 1 -0.86428594 0.00022581 -0.00259434 2 0.00021873 -0.84920645 0.00021221 3 -0.00268457 0.00017838 -0.81972763 Effective Hamiltonian matrix (Symmetric): 1 2 3 4 -0.86428594 2 0.00022227 -0.84920645 3 -0.00263945 0.00019530 -0.81972763 Energies and eigenvectors: -304.86444532 -304.84920399 -304.81957071 0.99814157 0.01564959 -0.05889397 -0.01531451 0.99986389 0.00613666 0.05898199 -0.00522332 0.99824538 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 uuu uu 2uu uu 0.426280 0.181714 2 uuu uu u2u uu 0.746650 0.557487 3 uuu uu uu2 uu -0.510685 0.260799 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 uuu uu 2uu uu 0.533329 0.284440 2 uuu uu u2u uu -0.663435 0.440146 3 uuu uu uu2 uu -0.524799 0.275414 The CI coefficients for the MIXED state nr. 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 uuu uu 2uu uu -0.730647 0.533845 3 uuu uu uu2 uu -0.681019 0.463787 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 0.14 30.00 0.70 12.00 0.28 11 JOBMIX 295.45 0.00 0.00 34.00 136.09 15 JOBIPH 295.45 43.00 195.18 0.00 0.00 16 MOLONE 762.45 18.00 888.09 76.00 2527.03 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 9127.00 2336272.84 0.00 0.00 50 LUSCR1 151794.52 21193.0013000318.88 10260.00 6038082.68 60 LUSCR2 15009.02 6716.00 238708.88 240.00 8841.09 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 54974.85 33432.00 444788.20 26352.00 329940.23 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 70616.0016023125.47 37006.00 6381368.02 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 114 865.41 0.12 TR2NSB 114 242.98 0.03 SIGMA1 70773 1.67 0.00 CNTRCT 2322 0.49 0.00 PCG 3 490.49 0.07 RESDIA 31 155.11 0.02 SIGMA 34 4963.55 0.67 DIADNS 144 256.80 0.03 TRDNS2O 3 117.09 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 7355.76 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Mon Feb 3 18:16:46 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Mon Feb 3 18:16:47 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fer/C2V/92+/molcas Retour dans le repertoire de depart Debut de creation de variables Project=92- Taches=automolcas CurrDir=/home/yannick/calculs/C2V/92/92- WorkDir=/work1/yannick/Fer/C2V/92-/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fer/C2V/92-/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD 92-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fer/C2V/92-/molcas/92-.returncode Making symbolic link INPORB /work1/yannick/Fer/C2V/92-/molcas/92-.Pt2Orb --- Start Module: automolcas at Mon Feb 3 15:49:03 CET 2003 Input File: /home/yannick/calculs/C2V/92/92-/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link INPORB /work1/yannick/Fer/C2V/92-/molcas/92-.Pt2Orb Existing link JOBOLD 92-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/92-/molcas/92-.OneInt Making symbolic link COMFILE /work1/yannick/Fer/C2V/92-/molcas/92-.ComFile Making symbolic link RELAX /work1/yannick/Fer/C2V/92-/molcas/92-.Relax Making symbolic link EXTRACT /work1/yannick/Fer/C2V/92-/molcas/92-.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fer/C2V/92-/molcas/92-.JobIph Making symbolic link VBWFN /work1/yannick/Fer/C2V/92-/molcas/92-.VbWfn Making symbolic link TRAINT /work1/yannick/Fer/C2V/92-/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fer/C2V/92-/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fer/C2V/92-/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fer/C2V/92-/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fer/C2V/92-/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fer/C2V/92-/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fer/C2V/92-/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fer/C2V/92-/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fer/C2V/92-/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fer/C2V/92-/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fer/C2V/92-/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/92-/molcas/92-.molcas_info Making symbolic link MOLDEN /work1/yannick/Fer/C2V/92-/molcas/92-.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fer/C2V/92-/molcas/92-.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fer/C2V/92-/molcas/92-.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fer/C2V/92-/molcas/92-.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fer/C2V/92-/molcas/92-.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fer/C2V/92-/molcas/92-.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fer/C2V/92-/molcas/92-.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fer/C2V/92-/molcas/92-.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fer/C2V/92-/molcas/92-.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fer/C2V/92-/molcas/92-.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fer/C2V/92-/molcas/92-.GV.off Making symbolic link GV1.off /work1/yannick/Fer/C2V/92-/molcas/92-.GV1.off Making symbolic link returncode /work1/yannick/Fer/C2V/92-/molcas/92-.returncode --- Start Module: rasscf at Mon Feb 3 15:49:03 CET 2003 Input File: yannick.temp_interpret.23711 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 15:49:03 grabit: MOLCASDISK is 1024 MBytes Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 14:32:55 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 4.5 State symmetry 3 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 3 Number of determinants 3 Number of root(s) required 3 Root chosen for geometry opt. 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 max. size of the explicit Hamiltonian 3 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 5 0 -303.51853434 0.00E+00 12 36 1 -0.48E-01 -0.14E-01 0.85 0.00 SX NO 1.63 2 1 5 0 -303.52123732 -0.27E-02 12 36 1 -0.18E-01 -0.11E-01 0.85 1.76 LS YES 0.84 3 1 5 0 -303.52186143 -0.62E-03 1 24 4 0.89E-02 0.41E-02 0.85 1.00 QN YES 0.84 4 1 5 0 -303.52204670 -0.19E-03 1 24 4 0.26E-02 0.28E-02 0.85 1.40 QN YES 0.84 5 1 4 0 -303.52209221 -0.46E-04 1 24 4 -0.11E-02 -0.79E-03 0.85 1.13 QN YES 0.86 6 1 4 0 -303.52209637 -0.42E-05 1 24 4 -0.54E-03 -0.43E-03 0.85 1.54 LS YES 0.83 7 1 4 0 -303.52209695 -0.58E-06 8 29 3 -0.33E-03 0.16E-03 0.85 1.00 QN YES 0.84 8 1 4 0 -303.52209745 -0.49E-06 12 36 1 -0.84E-04 0.71E-04 0.85 1.45 LS YES 0.84 9 1 4 0 -303.52209750 -0.52E-07 1 24 4 0.14E-03 0.36E-04 0.85 1.00 QN YES 0.83 10 1 4 0 -303.52209754 -0.42E-07 1 24 4 0.46E-04 0.29E-04 0.85 1.79 LS YES 0.84 11 1 4 0 -303.52209755 -0.10E-07 8 29 3 0.30E-04 0.12E-04 0.85 1.00 QN YES 0.85 12 1 3 0 -303.52209756 -0.62E-08 1 24 4 -0.20E-04 -0.83E-05 0.85 1.61 QN YES 0.84 13 1 3 0 -303.52209756 -0.22E-08 8 29 3 -0.55E-05 0.33E-05 0.85 1.21 QN YES 0.84 Convergence after 13 iterations 14 1 3 0 -303.52209756 -0.30E-09 8 29 3 -0.35E-05 0.33E-05 0.85 1.21 QN YES 0.83 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.565624 conf/sym 111 22 333 44 Coeff Weight 1 2uu uu uuu uu -0.24383 0.05945 2 u2u uu uuu uu -0.45638 0.20829 3 uu2 uu uuu uu 0.85572 0.73226 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.516265 conf/sym 111 22 333 44 Coeff Weight 1 2uu uu uuu uu 0.95985 0.92131 2 u2u uu uuu uu -0.23976 0.05748 3 uu2 uu uuu uu 0.14563 0.02121 printout of CI-coefficients larger than 0.05 for root 3 energy= -303.484403 conf/sym 111 22 333 44 Coeff Weight 1 2uu uu uuu uu -0.13870 0.01924 2 u2u uu uuu uu -0.85687 0.73423 3 uu2 uu uuu uu -0.49652 0.24653 Natural orbitals and occupation numbers for root 1 sym 1: 1.000000 1.000000 2.000000 sym 2: 1.000000 1.000000 sym 3: 1.000000 1.000000 1.000000 sym 4: 1.000000 1.000000 Natural orbitals and occupation numbers for root 2 sym 1: 2.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 sym 3: 1.000000 1.000000 1.000000 sym 4: 1.000000 1.000000 Natural orbitals and occupation numbers for root 3 sym 1: 1.000000 2.000000 1.000000 sym 2: 1.000000 1.000000 sym 3: 1.000000 1.000000 1.000000 sym 4: 1.000000 1.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 4.5 State symmetry 3 Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 RAS1 orbitals 0 0 0 0 RAS2 orbitals 3 2 3 2 RAS3 orbitals 0 0 0 0 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 CI expansion specifications: ---------------------------- Number of configuration state fnc. 3 Number of determinants 3 Number of root(s) required 3 CI roots used 1 2 3 weights 0.33330.33330.3333 highest root include in the CI 3 Root passed to geometry opt. 3 Final optimization conditions: ------------------------------ Average CI energy -303.52209756 RASSCF energy for state 3 -303.48440304 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.121E-04 Max non-diagonal density matrix element 0.331E-05 Maximum BLB matrix element -0.349E-05 (orbital pair 8, 29 in symmetry 3) Norm of electronic gradient 0.152E+00 Final state energy(ies): ------------------------ root number 1 E = -303.56562420 a.u. root number 2 E = -303.51626544 a.u. root number 3 E = -303.48440304 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6831 -3.1213 -3.1129 -1.5530 -1.5355 -0.9699 -0.9094 -0.8251 -0.7974 -0.7483 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE 1s 0.6129 -0.0009 0.0000 -0.0396 0.0004 -0.0814 -0.0003 -0.0534 0.0005 -0.0002 2 FE 1s 1.0868 -0.0024 -0.0001 -0.0824 0.0008 -0.1751 -0.0007 -0.0965 0.0010 -0.0004 3 FE 1s 0.7213 0.0007 0.0001 -0.0665 0.0006 -0.1424 -0.0005 -0.1656 0.0016 -0.0006 4 FE 1s 0.0237 0.0029 0.0002 0.1729 -0.0020 0.2432 0.0021 0.0391 -0.0006 -0.0009 5 FE 1s -0.0081 -0.0026 -0.0002 -0.0137 0.0004 -0.0569 -0.0007 0.0252 -0.0001 0.0008 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0000 0.0119 0.0000 0.0473 -0.0004 0.0001 7 FE 2px 0.0000 -0.0007 0.1579 -0.0001 -0.0090 0.0000 0.0128 -0.0002 -0.0116 0.0046 8 FE 2px 0.0001 -0.0045 1.0473 -0.0004 -0.0633 0.0000 0.0917 -0.0013 -0.0833 0.0329 9 FE 2px 0.0000 -0.0023 0.5510 -0.0002 -0.0197 -0.0002 0.0311 -0.0008 -0.0657 0.0497 10 FE 2px 0.0001 -0.0003 0.0052 0.0005 0.0469 0.0006 -0.0735 0.0013 0.1081 -0.0606 11 FE 2px 0.0001 0.0000 0.0003 0.0000 -0.0028 0.0002 -0.0033 0.0031 0.2210 -0.2144 12 FE 2pz -0.0001 -0.1572 -0.0007 0.0099 -0.0001 0.0152 0.0000 -0.0168 0.0002 0.0000 13 FE 2pz -0.0004 -1.0424 -0.0044 0.0694 -0.0007 0.1082 0.0003 -0.1197 0.0012 0.0000 14 FE 2pz 0.0007 -0.5538 -0.0025 0.0274 -0.0001 0.0308 -0.0001 -0.1048 0.0013 -0.0002 15 FE 2pz -0.0009 -0.0055 0.0003 -0.0648 0.0005 -0.0426 -0.0001 0.2932 -0.0035 0.0001 16 FE 2pz 0.0010 0.0026 0.0001 0.0105 -0.0002 0.0434 0.0006 0.1801 -0.0023 0.0002 17 FE 3d0 0.0015 0.0018 0.0000 0.0042 0.0001 0.0496 -0.0005 -0.0087 -0.0016 -0.0002 18 FE 3d0 0.0016 0.0047 0.0000 0.0058 0.0000 0.0346 -0.0001 0.0128 -0.0009 0.0000 19 FE 3d0 0.0002 -0.0080 -0.0005 0.0110 0.0001 0.0004 0.0002 0.0268 0.0002 0.0007 20 FE 3d1+ 0.0000 -0.0001 0.0015 -0.0001 -0.0332 0.0003 0.1244 0.0004 0.0519 -0.0802 21 FE 3d1+ -0.0001 0.0001 0.0009 -0.0002 -0.0302 0.0001 0.0618 0.0009 0.0646 -0.0880 22 FE 3d1+ 0.0001 0.0001 0.0016 -0.0002 0.0008 -0.0005 0.0292 0.0018 0.1447 -0.1439 23 FE 3d2+ 0.0000 0.0001 -0.0009 0.0001 0.0222 0.0004 -0.0485 -0.0008 -0.0957 -0.0348 24 FE 3d2+ 0.0007 -0.0001 -0.0005 -0.0003 0.0178 -0.0007 -0.0196 -0.0016 -0.0844 -0.0101 25 FE 3d2+ -0.0002 0.0000 0.0014 0.0000 0.0077 -0.0001 -0.0486 -0.0025 -0.1719 0.1493 26 FE 4f0 -0.0003 -0.0010 0.0000 0.0010 -0.0001 -0.0001 0.0001 -0.0009 0.0010 -0.0007 27 FE 4f1+ 0.0000 -0.0001 0.0011 0.0000 0.0011 -0.0001 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 0.0000 -0.0017 0.0002 0.0023 0.0009 0.0011 0.0038 29 FE 4f3+ -0.0001 0.0004 0.0004 0.0013 0.0000 0.0007 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0002 0.0005 -0.0001 0.0667 0.0986 -0.1277 0.1909 0.0249 0.0089 0.0417 31 H1 1s -0.0005 0.0008 -0.0005 0.0001 0.0119 -0.0493 0.0820 0.0500 0.0914 -0.0528 32 H2 1s 0.0004 0.0010 0.0001 0.1314 -0.1002 -0.2543 -0.1911 0.0502 -0.0095 -0.0413 33 H2 1s -0.0011 0.0014 0.0005 0.0004 -0.0120 -0.0974 -0.0818 0.0965 -0.0926 0.0538 34 O1 1s -0.0005 -0.0029 -0.0037 -0.2539 -0.3595 -0.0068 0.0556 0.0267 0.0278 0.0101 35 O1 1s -0.0002 0.0040 0.0061 0.2917 0.4225 0.0188 -0.0988 -0.0298 0.0110 -0.1016 36 O1 2px -0.0005 -0.0031 -0.0037 0.0136 0.0313 -0.2657 0.3972 0.0609 0.0292 0.0752 37 O1 2px -0.0002 -0.0039 -0.0024 0.0054 0.0047 -0.2133 0.3303 0.0249 -0.0083 0.0901 38 O1 2px 0.0017 -0.0003 -0.0002 0.0229 0.0127 -0.0152 0.0621 -0.0279 -0.1058 0.1026 39 O23 1s -0.0012 -0.0062 0.0039 -0.4991 0.3645 -0.0127 -0.0551 0.0525 -0.0283 -0.0093 40 O23 1s -0.0001 0.0076 -0.0055 0.5744 -0.4292 0.0372 0.0986 -0.0616 -0.0112 0.1001 41 O23 2px 0.0007 0.0033 -0.0009 -0.0130 0.0212 0.2649 0.0964 -0.0580 0.4375 0.5965 42 O23 2px 0.0004 0.0037 0.0017 -0.0050 0.0038 0.2133 0.0870 -0.0240 0.3280 0.5281 43 O23 2px -0.0018 0.0004 0.0001 -0.0228 0.0081 0.0146 0.0105 0.0232 -0.1971 0.3324 44 O23 2py 0.0010 0.0055 -0.0038 -0.0229 0.0241 0.4583 0.4036 -0.1080 -0.2173 -0.2583 45 O23 2py 0.0004 0.0065 -0.0032 -0.0090 0.0029 0.3689 0.3327 -0.0468 -0.1986 -0.2008 46 O23 2py -0.0028 0.0005 -0.0004 -0.0394 0.0109 0.0261 0.0648 0.0459 -0.0088 -0.0729 47 N1 1s 0.0020 -0.0023 0.0016 0.0040 -0.0009 0.0257 0.0072 0.1532 0.0841 -0.0722 48 N1 2px 0.0001 0.0017 -0.0009 -0.0060 0.0016 -0.0583 -0.0176 -0.3670 -0.2075 0.1728 49 N1 2px -0.0009 0.0011 -0.0034 -0.0038 -0.0139 -0.0420 -0.0050 -0.3043 -0.3381 0.2932 50 N1 2py 0.0001 0.0030 -0.0019 -0.0105 0.0006 -0.1009 -0.0292 -0.6354 -0.3712 0.3180 51 N1 2py -0.0016 0.0018 -0.0013 -0.0066 0.0045 -0.0728 -0.0379 -0.5239 -0.3919 0.3208 52 N1 2pz 0.0002 0.0023 -0.0015 -0.0094 0.0006 -0.0831 -0.0228 -0.5080 -0.3097 0.2547 53 N1 2pz -0.0020 0.0065 -0.0016 -0.0057 -0.0003 -0.0807 -0.0279 -0.6292 -0.3272 0.2945 54 N2 1s 0.0010 -0.0011 -0.0016 0.0020 0.0008 0.0128 -0.0069 0.0749 -0.0866 0.0728 55 N2 2px -0.0002 -0.0017 -0.0021 0.0060 0.0011 0.0579 -0.0328 0.3584 -0.4374 0.3644 56 N2 2px 0.0007 -0.0010 -0.0027 0.0038 -0.0031 0.0418 -0.0345 0.2933 -0.5190 0.4269 57 N2 2pz 0.0001 0.0011 0.0015 -0.0047 -0.0004 -0.0412 0.0218 -0.2478 0.3179 -0.2565 58 N2 2pz -0.0009 0.0032 0.0019 -0.0029 0.0003 -0.0404 0.0267 -0.3081 0.3374 -0.2972 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1870 -0.1546 -0.1424 -0.0892 -0.0702 -0.0406 -0.0113 Occ. No. 1.3333 1.3333 1.3333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0003 -0.0007 0.0020 -0.0352 0.0000 0.0162 -0.0540 0.0002 0.0001 0.0033 2 FE 1s -0.0003 -0.0010 0.0035 -0.0831 0.0001 0.0275 -0.1233 0.0004 0.0001 0.0079 3 FE 1s -0.0015 -0.0028 0.0057 -0.0578 0.0001 0.0663 -0.1115 0.0006 0.0004 0.0042 4 FE 1s 0.0145 0.0256 -0.0546 0.5355 0.0039 -0.1269 1.0466 -0.0047 -0.0071 -1.2113 5 FE 1s -0.0025 -0.0042 0.0099 0.0526 0.0024 0.8036 2.6077 -0.0033 0.0051 -0.2671 6 FE 1s -0.0008 -0.0015 0.0027 0.9416 -0.0016 -0.4407 -1.7740 0.0023 -0.0004 0.3755 7 FE 2px 0.0011 -0.0021 -0.0008 0.0000 0.0055 0.0000 0.0000 0.0048 0.0017 0.0002 8 FE 2px 0.0083 -0.0154 -0.0057 -0.0001 0.0402 -0.0001 -0.0001 0.0349 0.0123 0.0017 9 FE 2px 0.0033 0.0096 0.0060 0.0000 -0.0187 0.0001 0.0000 0.0270 0.0143 0.0007 10 FE 2px -0.0197 -0.0057 -0.0088 -0.0006 0.5459 -0.0017 -0.0012 -1.0357 0.1443 -0.0145 11 FE 2px -0.0023 -0.0674 -0.0369 0.0027 -1.9017 0.0076 0.0026 1.4279 -0.7652 0.0428 12 FE 2pz 0.0005 0.0009 -0.0016 0.0003 0.0000 -0.0053 0.0033 0.0000 0.0000 -0.0100 13 FE 2pz 0.0033 0.0062 -0.0118 0.0022 -0.0002 -0.0389 0.0238 -0.0002 -0.0001 -0.0734 14 FE 2pz 0.0009 0.0015 -0.0032 0.0466 0.0001 0.0205 0.0712 -0.0002 0.0000 -0.0277 15 FE 2pz -0.0079 -0.0144 0.0283 -0.4307 -0.0027 -0.4563 -0.7086 0.0026 0.0008 1.0965 16 FE 2pz 0.0035 0.0068 -0.0129 0.4392 0.0104 2.3224 0.5311 0.0019 0.0049 -3.0739 17 FE 3d0 0.2877 0.5448 -1.0264 -0.0221 -0.0002 -0.0297 -0.0313 0.0003 0.0007 -0.1155 18 FE 3d0 0.0969 0.1821 -0.3423 -0.0182 -0.0001 -0.0059 -0.0317 0.0000 0.0002 -0.1332 19 FE 3d0 0.0091 0.0166 -0.0312 0.0924 -0.0020 -0.3650 0.3577 -0.0024 -0.0046 1.4516 20 FE 3d1+ -0.5253 1.0508 0.4101 0.0001 0.0094 -0.0001 0.0002 -0.0461 0.0975 0.0011 21 FE 3d1+ -0.1704 0.3249 0.1247 0.0002 -0.0331 0.0001 0.0002 0.0437 0.0308 0.0008 22 FE 3d1+ -0.0038 -0.0877 -0.0477 -0.0004 0.2573 -0.0011 -0.0002 0.1903 -0.1071 -0.0122 23 FE 3d2+ -1.0726 -0.3751 -0.5007 0.0002 0.0270 -0.0001 0.0004 0.0649 0.0482 0.0013 24 FE 3d2+ -0.3361 -0.1113 -0.1527 -0.0004 0.0180 0.0003 -0.0006 -0.0335 0.0523 0.0017 25 FE 3d2+ 0.0041 0.1125 0.0614 0.0004 -0.0865 -0.0010 0.0013 0.9284 -0.4074 -0.0166 26 FE 4f0 -0.0005 -0.0013 0.0021 -0.0008 0.0001 0.0007 -0.0014 0.0006 0.0005 0.0040 27 FE 4f1+ 0.0007 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ -0.0004 -0.0008 -0.0004 0.0001 -0.0001 -0.0002 -0.0001 -0.0011 -0.0027 -0.0007 29 FE 4f3+ -0.0001 -0.0001 0.0002 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0013 30 H1 1s 0.0100 -0.0232 -0.0340 0.0149 -0.0042 -0.0220 0.0420 -0.0375 0.0453 -0.0036 31 H1 1s 0.0022 -0.0543 -0.0360 -0.0611 -0.0764 0.0301 -0.1779 0.3691 -0.2501 -0.1167 32 H2 1s 0.0051 0.0518 -0.0198 0.0299 0.0040 -0.0442 0.0840 0.0367 -0.0459 -0.0083 33 H2 1s 0.0025 0.0635 0.0193 -0.1237 0.0758 0.0604 -0.3577 -0.3683 0.2497 -0.2426 34 O1 1s -0.0050 -0.0520 -0.0369 0.0399 -0.0383 -0.0394 0.0600 -0.0491 0.0334 -0.0294 35 O1 1s 0.0094 0.0762 0.0788 -0.1269 0.2059 0.1237 -0.2255 0.0410 -0.0291 0.0530 36 O1 2px 0.0084 -0.0559 -0.0616 -0.0260 0.0619 0.0221 -0.0297 0.1068 -0.1052 -0.0223 37 O1 2px 0.0091 -0.0626 -0.0769 0.0038 0.1209 0.0501 0.0116 0.0701 -0.1463 -0.0013 38 O1 2px 0.0053 0.0068 -0.0157 0.2475 0.4346 -0.1009 0.7237 -1.8621 1.3718 -0.0751 39 O23 1s 0.0098 0.0611 0.0197 0.0798 0.0379 -0.0794 0.1201 0.0483 -0.0335 -0.0563 40 O23 1s -0.0315 -0.1174 0.0000 -0.2532 -0.2045 0.2496 -0.4509 -0.0382 0.0296 0.1004 41 O23 2px -0.1229 -0.0195 -0.0116 0.0255 0.1080 -0.0223 0.0290 -0.0547 -0.1214 0.0240 42 O23 2px -0.1265 -0.0229 -0.0022 -0.0044 0.0730 -0.0503 -0.0125 -0.0938 -0.1795 0.0032 43 O23 2px -0.0219 0.0825 0.0593 -0.2508 0.7507 0.0968 -0.7271 -0.3720 0.9440 0.0183 44 O23 2py 0.0566 -0.0994 0.0221 0.0451 0.0089 -0.0391 0.0520 0.1540 -0.0524 0.0353 45 O23 2py 0.0506 -0.1209 0.0299 -0.0066 0.0971 -0.0885 -0.0194 0.1344 -0.0672 -0.0048 46 O23 2py 0.0036 -0.0674 0.0014 -0.4338 0.0655 0.1767 -1.2628 -1.9257 1.0500 0.1196 47 N1 1s 0.0005 -0.0169 -0.0087 -0.0610 0.0211 -0.0319 -0.0723 0.0042 0.0116 -0.0269 48 N1 2px -0.0114 0.0512 0.0272 0.0399 -0.1098 -0.0390 0.0838 -0.1959 -0.2618 -0.0589 49 N1 2px 0.0149 0.1081 0.0507 -0.0055 -0.0178 -0.2085 0.1376 -0.9583 -0.6229 -0.0231 50 N1 2py 0.0106 0.0837 0.0529 0.0694 0.0418 -0.0686 0.1464 0.0939 0.2491 -0.0857 51 N1 2py 0.0067 0.1520 0.0635 -0.0077 0.1752 -0.3625 0.2431 0.4784 0.6209 0.0037 52 N1 2pz 0.0027 0.0798 0.0261 0.0863 0.0122 0.1626 0.1508 -0.0990 -0.1203 0.4028 53 N1 2pz 0.0041 0.1115 0.0800 0.0527 0.0869 0.1561 0.1602 -0.3042 -0.3406 1.0301 54 N2 1s -0.0006 0.0168 0.0090 -0.0305 -0.0214 -0.0159 -0.0361 -0.0042 -0.0121 -0.0141 55 N2 2px 0.0050 0.1017 0.0533 -0.0400 -0.0184 0.0391 -0.0842 -0.0165 0.0832 0.0449 56 N2 2px 0.0059 0.1730 0.1058 0.0047 0.1456 0.2071 -0.1393 -0.0649 0.2244 -0.0226 57 N2 2pz 0.0031 -0.0697 -0.0455 0.0432 -0.0109 0.0811 0.0758 0.0984 0.1189 0.1984 58 N2 2pz -0.0098 -0.1232 -0.0591 0.0264 -0.0852 0.0776 0.0807 0.3034 0.3379 0.5060 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0088 0.0051 0.0533 0.0570 0.1265 0.1478 0.1836 0.2119 0.2193 0.2881 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0002 -0.0069 0.0014 0.1768 0.0003 -0.0117 0.0192 -0.0001 0.0000 0.0002 2 FE 1s 0.0003 0.0171 0.0028 0.3489 0.0004 -0.0736 0.0300 -0.0006 -0.0001 0.0003 3 FE 1s 0.0012 -0.1441 0.0053 0.6157 0.0015 0.1933 0.0986 0.0011 -0.0001 0.0014 4 FE 1s -0.0446 3.4176 -0.0356 -4.3057 -0.0298 -6.1535 1.4200 0.0030 -0.0103 -0.0165 5 FE 1s 0.0044 -2.0776 0.0278 3.3417 0.0117 1.9817 -0.9254 -0.0064 0.0044 0.0037 6 FE 1s 0.0077 0.1097 -0.0051 -0.6114 0.0003 0.2872 0.2494 0.0032 0.0000 0.0009 7 FE 2px -0.0098 0.0000 -0.0034 0.0001 -0.0276 0.0001 -0.0001 0.0079 0.0008 0.0172 8 FE 2px -0.0714 -0.0001 -0.0247 0.0007 -0.2024 0.0007 -0.0010 0.0580 0.0056 0.1273 9 FE 2px -0.0254 0.0001 0.0099 0.0001 -0.1551 0.0001 -0.0007 0.0534 0.0532 0.0825 10 FE 2px 0.5717 -0.0014 0.0490 -0.0055 2.4465 -0.0060 0.0097 -0.8229 -1.1283 0.1125 11 FE 2px -2.0816 -0.0050 -1.4669 0.0151 0.0377 0.0030 0.0018 0.0519 0.8280 -1.5169 12 FE 2pz -0.0003 0.0146 0.0001 0.0051 0.0001 0.0295 0.0020 0.0001 0.0001 0.0000 13 FE 2pz -0.0019 0.1067 0.0006 0.0376 0.0009 0.2167 0.0148 0.0006 0.0004 0.0003 14 FE 2pz -0.0004 0.0036 0.0004 0.0418 0.0007 0.1490 -0.0316 -0.0003 0.0004 0.0000 15 FE 2pz 0.0262 -1.1168 -0.0107 -0.9973 -0.0028 -0.5189 -0.8256 -0.0057 -0.0011 0.0017 16 FE 2pz -0.0697 1.3162 0.0083 0.4344 -0.0029 -0.5956 -0.0042 -0.0017 -0.0012 -0.0022 17 FE 3d0 -0.0023 -0.1073 0.0007 0.0534 -0.0006 -0.1062 0.1491 0.0011 -0.0003 0.0001 18 FE 3d0 -0.0031 0.0028 -0.0001 -0.0873 -0.0012 -0.1186 0.2309 0.0034 -0.0009 -0.0005 19 FE 3d0 0.0364 -0.1964 0.0035 1.1264 0.0128 1.2442 -4.3722 -0.0458 0.0095 -0.0006 20 FE 3d1+ -0.0411 0.0001 -0.0175 -0.0003 -0.0714 0.0006 0.0007 -0.0689 0.0913 -0.0889 21 FE 3d1+ -0.0348 0.0000 -0.0263 -0.0001 0.0962 -0.0002 0.0015 -0.1337 0.0586 -0.0698 22 FE 3d1+ 0.6445 0.0030 0.9386 -0.0072 0.1007 -0.0082 -0.0211 2.0822 0.3121 1.3944 23 FE 3d2+ -0.0498 0.0000 -0.0391 -0.0007 0.0397 0.0000 0.0016 -0.1650 0.0347 0.0787 24 FE 3d2+ -0.0553 0.0000 -0.0680 0.0030 -0.0638 0.0012 0.0011 -0.1602 -0.0575 0.0503 25 FE 3d2+ 0.8999 0.0060 0.9820 -0.0067 0.1914 -0.0042 -0.0315 3.2128 -0.4605 -2.0474 26 FE 4f0 -0.0005 -0.0016 0.0003 0.0036 0.0008 -0.0015 -0.0010 0.0000 0.0001 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0033 -0.0008 -0.0014 0.0000 0.0003 0.0009 0.0055 0.0020 28 FE 4f2+ 0.0022 -0.0005 -0.0012 0.0000 0.0024 -0.0003 -0.0004 -0.0027 -0.0038 -0.0054 29 FE 4f3+ 0.0006 0.0020 0.0000 0.0008 -0.0005 -0.0061 0.0021 -0.0008 0.0002 0.0003 30 H1 1s -0.0091 0.0721 0.0393 -0.0615 0.0148 0.0776 -0.0392 -0.0107 0.1759 -0.0221 31 H1 1s -0.1727 0.2110 0.0657 -0.4544 0.2319 0.8448 -0.1799 0.1553 2.3483 -0.7361 32 H2 1s 0.0082 0.1441 -0.0408 -0.1222 -0.0141 0.1563 -0.0796 0.0103 -0.1755 0.0225 33 H2 1s 0.1635 0.4254 -0.0753 -0.9077 -0.2247 1.7001 -0.3661 -0.1516 -2.3457 0.7455 34 O1 1s 0.0426 0.0210 0.0318 -0.0726 0.0511 0.0716 0.0257 -0.0219 0.0364 -0.0767 35 O1 1s -0.0937 -0.0539 -0.1064 0.2766 -0.5593 -0.6296 -0.0758 0.0722 -0.3411 1.1288 36 O1 2px 0.0146 -0.0837 -0.0714 -0.0658 0.0262 0.0196 0.0239 -0.0580 -0.2226 0.0471 37 O1 2px 0.0510 -0.1808 -0.1672 -0.0130 0.1008 0.0112 -0.0405 -0.2215 -0.7212 0.0120 38 O1 2px 0.7276 0.8504 0.7588 0.4162 -0.3983 -1.3043 -0.3247 -0.5545 -2.0589 2.1174 39 O23 1s -0.0449 0.0415 -0.0333 -0.1442 -0.0508 0.1436 0.0502 0.0234 -0.0361 0.0769 40 O23 1s 0.0979 -0.1074 0.1119 0.5500 0.5544 -1.2615 -0.1448 -0.0798 0.3388 -1.1323 41 O23 2px -0.1281 0.0826 -0.1543 0.0683 -0.0171 -0.0200 -0.0257 0.2102 -0.1006 0.0812 42 O23 2px -0.1983 0.1796 -0.3271 0.0183 0.0594 -0.0108 0.0363 0.5454 -0.2861 0.0577 43 O23 2px 2.4172 -0.8366 3.0015 -0.4488 -1.0962 1.3040 0.3061 1.4111 -1.7315 1.1418 44 O23 2py 0.0919 0.1442 0.0085 0.1144 0.0403 -0.0327 -0.0388 -0.1890 -0.1987 0.0087 45 O23 2py 0.1712 0.3123 -0.0037 0.0246 0.0817 -0.0151 0.0775 -0.5678 -0.6693 -0.0160 46 O23 2py -0.5412 -1.4697 -0.8652 -0.7279 0.1843 2.2625 0.5757 -1.4273 -1.3748 1.7990 47 N1 1s -0.0185 0.1035 -0.0264 0.0759 -0.0623 0.0364 0.0363 0.0085 -0.0063 -0.0729 48 N1 2px 0.3661 -0.0824 -0.1542 -0.1162 -0.1622 -0.0393 -0.0714 -0.1406 0.1058 0.0303 49 N1 2px 1.0234 -0.2369 -0.7959 -0.4070 -0.6221 -0.3391 -0.9699 -1.8799 0.6529 0.9994 50 N1 2py 0.0211 -0.1414 -0.0575 -0.2025 0.1172 -0.0690 -0.1274 0.0986 -0.0753 -0.0988 51 N1 2py 0.3167 -0.4020 0.1483 -0.7139 1.2357 -0.5990 -1.7258 1.3191 -0.3404 -0.0478 52 N1 2pz -0.0837 -0.0195 0.2265 -0.2185 -0.0307 -0.0024 0.2861 -0.0537 -0.1008 -0.1415 53 N1 2pz -0.2684 -0.2020 0.8574 -1.3473 0.4086 -0.6532 2.4219 -0.7178 -0.3352 0.0844 54 N2 1s 0.0173 0.0517 0.0276 0.0373 0.0628 0.0176 0.0184 -0.0081 0.0064 0.0730 55 N2 2px 0.2045 0.0829 -0.1238 0.1178 0.0216 0.0396 0.0732 0.0173 -0.0125 -0.0696 56 N2 2px 0.7847 0.2367 -0.2566 0.4105 0.7613 0.3373 0.9884 0.2317 0.0295 0.4618 57 N2 2pz 0.0966 -0.0085 -0.2301 -0.1064 0.0298 -0.0019 0.1426 0.0578 0.1004 0.1415 58 N2 2pz 0.2989 -0.0962 -0.8743 -0.6604 -0.4189 -0.3264 1.2012 0.7558 0.3283 -0.0837 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.3411 0.6512 0.7805 0.8354 0.9102 1.1526 1.1952 1.2349 1.2767 1.3162 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.1196 0.0442 0.0002 0.0021 -0.0002 -0.0002 -0.0133 0.0000 -0.0002 0.0185 2 FE 1s 0.2300 0.1852 0.0009 0.0707 0.0010 -0.0015 -0.0317 -0.0003 -0.0011 0.0889 3 FE 1s 0.4883 -0.2388 -0.0011 -0.2716 -0.0062 0.0030 -0.0562 0.0009 0.0016 -0.1512 4 FE 1s -3.6314 2.3148 0.0028 0.0011 0.0069 0.0052 1.8837 -0.0063 -0.0061 1.3654 5 FE 1s -0.2221 -0.4368 -0.0008 -0.0195 -0.0035 0.0057 0.4521 0.0013 0.0043 -0.6144 6 FE 1s 0.3111 -0.2139 -0.0003 -0.0009 0.0004 -0.0019 -0.2446 -0.0001 -0.0010 0.1336 7 FE 2px 0.0000 0.0001 -0.0271 0.0002 -0.0136 -0.0118 0.0001 -0.0148 0.0038 -0.0001 8 FE 2px -0.0002 0.0004 -0.2042 0.0017 -0.1030 -0.0907 0.0007 -0.1137 0.0296 -0.0010 9 FE 2px -0.0002 -0.0003 0.1239 -0.0007 0.0491 0.0941 -0.0008 0.0860 -0.0104 0.0008 10 FE 2px 0.0014 0.0005 -0.0798 -0.0036 0.0897 -0.8505 0.0058 0.0221 0.3622 0.0063 11 FE 2px 0.0024 -0.0008 0.6213 -0.0102 0.6259 0.4706 -0.0016 0.3011 -0.7149 -0.0059 12 FE 2pz -0.0186 0.0384 0.0001 -0.0024 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0026 13 FE 2pz -0.1372 0.2879 0.0005 -0.0181 -0.0003 -0.0001 -0.0437 0.0002 0.0000 -0.0205 14 FE 2pz -0.1827 -0.1380 -0.0001 0.1232 0.0020 -0.0001 0.0443 -0.0002 -0.0001 0.0287 15 FE 2pz 2.6418 -0.0711 0.0005 -0.0945 -0.0025 -0.0046 -0.9300 0.0020 0.0003 -0.3350 16 FE 2pz -0.3291 -0.5102 -0.0026 -0.7522 -0.0104 0.0026 0.1088 0.0024 0.0058 -0.9904 17 FE 3d0 0.0334 -0.2292 0.0013 0.8536 0.0132 -0.0019 0.1070 -0.0005 -0.0003 -0.0632 18 FE 3d0 0.1521 0.3577 -0.0028 -1.5587 -0.0233 0.0036 -0.1271 0.0006 0.0004 0.1564 19 FE 3d0 -1.8298 -0.6435 0.0035 2.0321 0.0307 -0.0068 -0.2299 0.0020 0.0056 -1.2377 20 FE 3d1+ -0.0003 -0.0007 0.3381 0.0045 -0.4731 -0.5452 0.0038 0.0400 -0.1965 -0.0044 21 FE 3d1+ 0.0005 0.0019 -1.0031 -0.0062 0.8293 1.2832 -0.0095 -0.0737 0.3967 0.0098 22 FE 3d1+ -0.0045 -0.0034 1.0684 0.0089 -0.7602 -0.1950 0.0017 0.4899 -0.2049 -0.0024 23 FE 3d2+ -0.0007 -0.0010 0.0567 0.0103 -0.6374 0.5023 -0.0037 0.1133 0.1656 0.0047 24 FE 3d2+ 0.0020 0.0025 0.1531 -0.0260 1.4291 -1.1592 0.0086 -0.2524 -0.3983 -0.0117 25 FE 3d2+ -0.0025 -0.0032 -0.5806 0.0369 -2.0386 0.6832 -0.0064 0.7450 0.2400 0.0205 26 FE 4f0 0.0063 -0.0043 0.0005 0.0109 0.0004 0.0005 -0.0012 0.0006 -0.0002 0.0001 27 FE 4f1+ 0.0003 0.0000 0.0040 0.0000 -0.0029 0.0030 -0.0002 0.0000 -0.0068 0.0004 28 FE 4f2+ 0.0003 -0.0001 -0.0006 -0.0001 -0.0035 -0.0074 0.0002 -0.0060 0.0020 -0.0005 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0006 0.0002 0.0030 30 H1 1s 0.0297 0.0830 0.1693 -0.0907 0.0348 -0.4465 0.7695 0.0767 0.7380 0.1084 31 H1 1s 1.4460 -0.3372 -0.1381 0.1146 0.2237 1.1997 -1.3842 -0.0545 -1.5343 -0.4234 32 H2 1s 0.0588 0.1667 -0.1697 -0.1782 -0.0402 0.4622 1.5344 -0.0798 -0.7378 0.1716 33 H2 1s 2.8876 -0.6754 0.1384 0.2357 -0.2190 -1.2247 -2.7507 0.0620 1.5359 -0.7471 34 O1 1s -0.0290 -0.0137 0.0175 0.0134 -0.0006 -0.1751 0.0213 -0.0153 0.0262 0.0251 35 O1 1s -0.0493 -0.0377 0.2492 -0.1196 0.0808 -0.0697 0.2200 -0.0130 0.3297 -0.0110 36 O1 2px -0.2467 0.0903 0.0826 -0.0382 -0.0654 -0.0084 -0.2562 0.0603 -0.3726 -0.0954 37 O1 2px -0.7212 0.0354 0.1127 0.1005 0.0157 -0.5094 0.2358 -0.1424 0.2703 0.1918 38 O1 2px -1.4491 0.2704 -0.0064 0.1340 -0.0628 -1.0813 0.7995 -0.1290 1.0736 0.0623 39 O23 1s -0.0587 -0.0275 -0.0177 0.0277 0.0021 0.1747 0.0388 0.0148 -0.0265 0.0502 40 O23 1s -0.0932 -0.0741 -0.2500 -0.2344 -0.0861 0.0745 0.4388 0.0124 -0.3286 -0.0349 41 O23 2px 0.2465 -0.0899 -0.2245 0.0362 0.2140 -0.0320 0.2574 0.0451 -0.1614 0.0840 42 O23 2px 0.7216 -0.0363 0.3409 -0.1010 -0.1968 -0.1488 -0.2314 0.0281 0.1017 -0.1837 43 O23 2px 1.4413 -0.2709 -0.6221 -0.1094 -1.4949 -0.5075 -0.7936 0.0048 0.8990 -0.0174 44 O23 2py 0.4269 -0.1568 0.2249 0.0685 -0.1979 0.0139 0.4436 0.0419 -0.3376 0.1494 45 O23 2py 1.2510 -0.0610 -0.0668 -0.1797 0.1247 -0.5042 -0.3968 -0.1778 0.2543 -0.3241 46 O23 2py 2.5048 -0.4661 0.3501 -0.2490 0.7813 -0.9690 -1.3697 -0.1475 0.7193 -0.0669 47 N1 1s -0.0282 0.1300 -0.1233 0.0432 -0.0495 -0.0186 -0.0025 -0.0131 0.0123 0.0247 48 N1 2px -0.0895 -0.5755 0.0352 -0.1459 0.2367 0.0196 -0.0342 1.2886 -0.8021 0.3933 49 N1 2px 0.0378 0.5106 -0.7963 0.3778 0.2572 0.0315 -0.1184 -1.2297 0.7092 -0.3622 50 N1 2py -0.1554 -0.9977 0.6971 -0.2507 0.1565 0.3768 -0.0654 -1.0400 0.0417 0.6553 51 N1 2py 0.0618 0.8792 -0.7479 0.6738 -0.7168 -0.0832 -0.2026 0.8599 0.2600 -0.5878 52 N1 2pz -0.0786 -0.5079 0.3975 -0.2473 0.2102 0.2601 0.2231 0.5617 0.5000 -1.3938 53 N1 2pz 0.7814 1.4726 -0.8104 -0.0511 -0.1773 -0.1427 -0.0056 -0.5221 -0.1568 1.9488 54 N2 1s -0.0142 0.0647 0.1238 0.0201 0.0503 0.0185 -0.0013 0.0131 -0.0125 0.0121 55 N2 2px 0.0896 0.5741 0.6259 0.1389 0.2578 0.3378 0.0336 -0.2537 -0.3588 -0.3727 56 N2 2px -0.0373 -0.5062 -1.0516 -0.3715 -0.5087 -0.0516 0.1165 0.1275 0.5751 0.3437 57 N2 2pz -0.0394 -0.2527 -0.3997 -0.1192 -0.2151 -0.2565 0.1127 -0.5575 -0.4887 -0.6880 58 N2 2pz 0.3899 0.7341 0.8139 -0.0315 0.1751 0.1421 -0.0026 0.5158 0.1413 0.9617 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.3252 1.3331 1.4401 1.6447 2.3023 2.4575 2.7242 2.7724 3.3539 5.0854 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0004 0.0000 0.0001 0.0561 -0.3831 0.0001 -0.5997 -0.0010 -0.7316 0.0025 2 FE 1s 0.0022 0.0001 0.0007 0.0839 -1.5410 0.0003 -2.4571 -0.0040 -3.3678 0.0127 3 FE 1s -0.0037 -0.0005 -0.0009 0.4870 1.3188 -0.0004 2.1050 0.0026 4.1471 -0.0178 4 FE 1s 0.0237 0.0008 0.0016 -3.0399 -1.5976 0.0015 -0.8602 0.0013 -4.9530 0.0598 5 FE 1s -0.0118 0.0007 -0.0013 0.1514 1.1698 -0.0004 0.4670 0.0003 0.9085 -0.0142 6 FE 1s 0.0026 -0.0004 0.0002 0.1468 -0.1537 0.0000 0.0555 0.0002 -0.0242 -0.0018 7 FE 2px 0.0039 -0.0106 0.0872 0.0000 0.0001 0.2074 0.0001 -0.0553 0.0000 -0.0016 8 FE 2px 0.0298 -0.0820 0.6754 0.0002 0.0006 1.6777 0.0010 -0.4544 -0.0003 -0.0149 9 FE 2px -0.0169 0.1214 -0.6248 -0.0004 -0.0005 -2.1188 -0.0009 0.4338 0.0001 0.0238 10 FE 2px -0.3293 -0.4993 0.9057 0.0006 0.0003 0.9925 -0.0031 1.4325 0.0013 -0.0120 11 FE 2px 0.1959 0.3073 0.4196 -0.0001 0.0002 0.2793 -0.0005 0.2908 0.0003 -0.0172 12 FE 2pz 0.0000 0.0000 0.0000 0.0411 -0.1936 0.0000 0.1219 0.0002 0.0134 -0.0001 13 FE 2pz -0.0003 -0.0002 0.0001 0.3219 -1.5551 0.0002 0.9980 0.0019 0.1125 -0.0004 14 FE 2pz 0.0005 0.0002 -0.0003 -0.4711 1.9374 -0.0004 -1.1930 -0.0022 -0.3851 0.0007 15 FE 2pz -0.0050 -0.0004 0.0001 2.1561 -1.1662 -0.0003 -0.2991 -0.0024 2.4989 -0.0184 16 FE 2pz -0.0176 0.0013 -0.0004 -0.2203 0.0360 0.0002 -0.2565 -0.0010 0.1282 0.0108 17 FE 3d0 -0.0004 0.0006 0.0001 0.1303 -0.0356 0.0000 0.0178 0.0001 0.0262 -0.0028 18 FE 3d0 0.0015 -0.0010 -0.0001 -0.2708 0.0027 0.0001 0.0770 0.0001 0.0186 0.0084 19 FE 3d0 -0.0201 0.0028 0.0001 -2.0234 0.1046 0.0000 -0.3278 -0.0003 -1.0165 -0.0124 20 FE 3d1+ 0.1750 -0.1816 0.1170 -0.0001 0.0001 -0.0428 -0.0002 0.1536 0.0003 -0.0018 21 FE 3d1+ -0.3638 0.6378 -0.8937 0.0000 -0.0002 0.3522 0.0018 -0.9127 -0.0011 -0.0049 22 FE 3d1+ 0.1656 0.2450 0.0498 -0.0002 0.0000 -0.4351 0.0015 -0.6845 -0.0006 0.0059 23 FE 3d2+ -0.1923 -0.1377 -0.0607 0.0000 -0.0004 0.0023 -0.0003 -0.0781 -0.0003 0.0021 24 FE 3d2+ 0.4875 0.2771 0.5665 0.0000 0.0008 -0.1321 -0.0003 0.5067 0.0007 -0.0034 25 FE 3d2+ -0.9074 0.7003 -0.9551 0.0005 -0.0009 0.7974 -0.0022 0.4597 0.0002 -0.0216 26 FE 4f0 -0.0003 -0.0003 0.0003 0.0172 -0.0140 0.0005 -0.0352 -0.0008 0.1430 0.2479 27 FE 4f1+ 0.0004 0.0084 -0.0274 0.0002 -0.0001 0.0196 0.0006 -0.0674 -0.0010 1.0994 28 FE 4f2+ 0.0002 0.0122 0.0240 0.0002 -0.0008 -0.0033 0.0000 0.1009 -0.0006 0.8253 29 FE 4f3+ 0.0004 -0.0002 -0.0002 0.0145 -0.0200 -0.0001 -0.0382 -0.0006 0.1330 -0.2200 30 H1 1s -0.6327 0.1074 -0.5426 0.3725 0.0405 0.3190 -0.0896 0.0100 0.0983 -0.0081 31 H1 1s 1.4818 0.1938 -0.2294 0.9549 0.2228 0.4987 0.1987 0.3292 0.2949 -0.0488 32 H2 1s 0.6359 -0.1064 0.5412 0.7438 0.0813 -0.3190 -0.1787 -0.0108 0.1966 0.0082 33 H2 1s -1.4986 -0.1957 0.2303 1.9116 0.4456 -0.4995 0.3995 -0.3282 0.5892 0.0269 34 O1 1s -0.0056 -0.1226 0.0538 -0.2825 -0.4546 -0.5268 -0.6948 -1.7123 0.9529 0.0189 35 O1 1s -0.1491 -0.0400 0.1219 -0.1810 -0.8540 -1.2800 -1.0077 -2.9099 1.9022 0.0450 36 O1 2px 0.2850 0.1039 -0.6675 0.5207 0.0605 0.3171 -0.1791 -0.1701 0.1907 -0.0142 37 O1 2px -0.2114 -0.4292 1.5945 -1.6378 -0.0486 -0.8257 0.4037 0.6303 -1.0892 0.0426 38 O1 2px -0.8481 -0.2422 -0.1916 -0.7343 -0.2116 -0.5747 -0.3788 -0.5421 -0.3958 0.0441 39 O23 1s 0.0071 0.1233 -0.0532 -0.5646 -0.9098 0.5268 -1.4019 1.7057 1.9095 -0.0265 40 O23 1s 0.1476 0.0412 -0.1216 -0.3611 -1.7085 1.2800 -2.0361 2.8988 3.8107 -0.0592 41 O23 2px 0.1568 -1.1121 -0.5744 -0.5214 -0.0606 0.2121 0.1793 0.0451 -0.1908 0.0140 42 O23 2px -0.1042 1.6415 1.0316 1.6381 0.0491 -0.5833 -0.4042 -0.1462 1.0897 -0.0257 43 O23 2px -1.2246 -0.4842 -1.1691 0.7348 0.2109 -0.3187 0.3802 -0.3759 0.3948 0.0219 44 O23 2py 0.2432 0.7623 -0.4398 -0.9027 -0.1047 0.2442 0.3115 -0.2206 -0.3306 -0.0209 45 O23 2py -0.1943 -1.4437 1.2446 2.8370 0.0847 -0.6179 -0.7031 0.8066 1.8880 0.0420 46 O23 2py -0.2735 -0.0031 0.4539 1.2724 0.3671 -0.4804 0.6598 -0.4065 0.6845 0.0081 47 N1 1s -0.0041 0.0218 -0.0268 -0.0209 -0.0125 0.0029 0.0018 -0.0148 -0.0003 0.0157 48 N1 2px -0.8984 -0.0103 0.1878 0.1340 -0.0913 0.0776 0.0196 -0.0280 -0.0143 0.0043 49 N1 2px 1.0355 -0.2678 -0.2359 -0.3640 -0.1201 -0.4935 -0.1595 -0.3349 -0.1691 0.0004 50 N1 2py -0.0457 -0.1527 -0.0619 0.2323 -0.1582 0.0681 0.0341 -0.0585 -0.0247 -0.0022 51 N1 2py -0.2991 0.5330 -0.2664 -0.6301 -0.2083 0.3070 -0.2787 0.1344 -0.2925 -0.0009 52 N1 2pz 0.5404 -0.0490 0.0717 -0.0679 -0.1319 0.0700 -0.0098 -0.0595 -0.0469 0.0055 53 N1 2pz -0.5808 -0.1678 -0.1758 0.6095 0.1437 0.0771 0.2247 0.2158 -0.2625 -0.0057 54 N2 1s 0.0047 -0.0219 0.0267 -0.0104 -0.0063 -0.0028 0.0008 0.0145 0.0002 -0.0226 55 N2 2px -0.5089 -0.1359 0.0400 -0.1342 0.0913 0.0977 -0.0195 -0.0649 0.0142 0.0014 56 N2 2px 0.2758 0.3259 -0.3490 0.3641 0.1200 0.0190 0.1605 -0.0502 0.1688 0.0007 57 N2 2pz -0.5769 0.0521 -0.0723 -0.0340 -0.0660 -0.0699 -0.0051 0.0594 -0.0234 -0.0064 58 N2 2pz 0.6312 0.1633 0.1769 0.3047 0.0720 -0.0772 0.1132 -0.2139 -0.1315 0.0159 Orbital 51 52 53 54 55 56 57 58 Energy 5.0861 5.1561 5.1732 5.4666 5.6426 40.2753 40.3293 56.2835 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0090 0.0044 0.0889 -0.0051 -0.0006 0.0001 0.0053 2.3947 2 FE 1s -0.0443 0.0223 0.4562 -0.0057 -0.0029 -0.0002 -0.0388 2.3098 3 FE 1s 0.0597 -0.0329 -0.6818 -0.0641 0.0043 0.0004 0.0660 -1.3362 4 FE 1s -0.2216 0.0453 1.0205 0.4145 -0.0072 0.0003 0.0417 0.9406 5 FE 1s 0.0639 -0.0033 -0.0749 -0.0758 0.0007 -0.0008 -0.1255 -0.2734 6 FE 1s 0.0049 -0.0005 -0.0147 0.0093 0.0001 0.0002 0.0321 0.0089 7 FE 2px -0.0005 0.0054 -0.0004 0.0000 0.0064 1.7578 -0.0109 0.0000 8 FE 2px -0.0042 0.0508 -0.0028 0.0004 0.0624 1.1216 -0.0069 0.0000 9 FE 2px 0.0059 -0.0550 0.0025 -0.0005 -0.0970 -0.5832 0.0036 0.0000 10 FE 2px -0.0008 -0.3266 0.0191 -0.0038 0.3624 0.1511 -0.0009 0.0000 11 FE 2px -0.0013 -0.0216 0.0010 -0.0002 -0.1068 0.0320 -0.0002 0.0000 12 FE 2pz -0.0003 0.0000 -0.0004 -0.0147 0.0000 0.0109 1.7604 -0.0188 13 FE 2pz -0.0030 0.0007 -0.0030 -0.1408 0.0000 0.0070 1.1341 -0.0323 14 FE 2pz 0.0037 0.0010 0.0632 0.2600 -0.0003 -0.0038 -0.6113 0.0633 15 FE 2pz 0.0472 -0.0235 -0.6482 -0.8097 0.0040 0.0015 0.2380 -0.2448 16 FE 2pz -0.0399 -0.0032 0.0020 0.0679 -0.0003 -0.0003 -0.0417 0.0014 17 FE 3d0 0.0111 -0.0007 -0.0171 -0.0080 0.0002 0.0000 0.0049 -0.0024 18 FE 3d0 -0.0344 0.0013 0.0309 0.0036 -0.0004 0.0001 0.0093 -0.0125 19 FE 3d0 0.0685 0.0128 0.3037 0.1466 -0.0014 -0.0008 -0.1281 0.1607 20 FE 3d1+ -0.0004 -0.0323 0.0020 -0.0003 0.0176 -0.0058 0.0000 0.0000 21 FE 3d1+ -0.0024 0.2094 -0.0124 0.0023 -0.1528 0.0500 -0.0003 0.0000 22 FE 3d1+ -0.0007 0.1238 -0.0039 0.0013 0.4117 -0.0409 0.0002 0.0000 23 FE 3d2+ 0.0006 0.0198 -0.0013 0.0002 -0.0140 0.0012 0.0000 0.0000 24 FE 3d2+ -0.0006 -0.1297 0.0077 -0.0015 0.1168 -0.0188 0.0001 0.0000 25 FE 3d2+ 0.0000 0.0138 -0.0021 0.0006 -0.6700 0.0523 -0.0003 0.0000 26 FE 4f0 -0.9900 0.0371 0.9626 0.1206 -0.0124 0.0000 -0.0012 0.0058 27 FE 4f1+ 0.2738 -0.8454 0.0325 -0.0101 0.0096 -0.0029 0.0000 0.0000 28 FE 4f2+ 0.1867 1.1293 -0.0653 0.0136 0.0347 0.0021 0.0000 0.0000 29 FE 4f3+ 0.9540 0.0601 1.0060 0.1088 -0.0012 0.0000 -0.0012 0.0045 30 H1 1s -0.0032 0.0255 -0.0358 -0.0177 -0.0474 0.0226 -0.0047 -0.0058 31 H1 1s 0.0139 0.0676 -0.0974 -0.1499 -0.0189 0.0446 0.0174 -0.0719 32 H2 1s -0.0007 -0.0303 -0.0669 -0.0363 0.0480 -0.0226 -0.0090 -0.0117 33 H2 1s 0.0590 -0.0754 -0.1842 -0.3023 0.0210 -0.0443 0.0356 -0.1438 34 O1 1s 0.0078 0.2044 -0.2354 -0.0594 0.0896 0.0007 -0.0003 -0.0390 35 O1 1s 0.0147 0.3600 -0.4778 -0.1528 0.2734 -0.0584 0.0378 -0.1183 36 O1 2px -0.0013 0.0678 -0.0643 -0.0327 -0.0211 0.0242 -0.0082 -0.0102 37 O1 2px -0.0050 -0.2469 0.3312 0.1955 0.1103 -0.0790 -0.0077 0.1082 38 O1 2px -0.0234 0.0182 0.0848 0.1577 0.2426 -0.0626 -0.0323 0.1100 39 O23 1s 0.0086 -0.2369 -0.4367 -0.1257 -0.0855 -0.0007 -0.0005 -0.0780 40 O23 1s 0.0105 -0.4261 -0.8961 -0.3176 -0.2651 0.0591 0.0745 -0.2366 41 O23 2px 0.0002 0.0390 0.0585 0.0338 0.0116 0.0122 0.0080 0.0102 42 O23 2px 0.0122 -0.1014 -0.3117 -0.1994 -0.0032 -0.0479 0.0085 -0.1083 43 O23 2px 0.0353 0.0897 -0.0906 -0.1565 -0.1468 -0.0739 0.0331 -0.1100 44 O23 2py -0.0102 0.0649 0.1019 0.0586 -0.0323 0.0211 0.0139 0.0176 45 O23 2py 0.0415 -0.2742 -0.5360 -0.3466 0.1360 -0.0634 0.0145 -0.1875 46 O23 2py 0.0538 -0.0364 -0.1448 -0.2737 0.3672 -0.0290 0.0567 -0.1905 47 N1 1s 0.0240 -0.0089 -0.1916 1.6699 -1.2280 -0.0086 -0.0259 -0.0046 48 N1 2px 0.0020 0.0082 -0.0146 0.0933 -0.0454 0.0069 0.0074 0.0025 49 N1 2px -0.0027 0.0281 0.0441 -0.1058 0.0302 -0.0543 -0.0035 0.0506 50 N1 2py 0.0002 0.0093 -0.0253 0.1615 -0.0988 0.0065 0.0129 0.0044 51 N1 2py 0.0058 -0.0053 0.0810 -0.1836 -0.0668 0.0298 -0.0068 0.0876 52 N1 2pz 0.0035 0.0081 -0.0036 0.1208 -0.0670 0.0068 0.0069 0.0064 53 N1 2pz -0.0365 -0.0357 0.0033 -0.0437 -0.0353 0.0054 0.0313 0.0202 54 N2 1s -0.0059 -0.0351 -0.0815 0.8343 1.2303 0.0083 -0.0130 -0.0023 55 N2 2px 0.0004 0.0166 0.0125 -0.0930 -0.1087 0.0089 -0.0075 -0.0025 56 N2 2px -0.0027 -0.0006 -0.0461 0.1061 -0.0418 -0.0013 0.0038 -0.0506 57 N2 2pz -0.0008 -0.0104 -0.0004 0.0602 0.0671 -0.0067 0.0035 0.0032 58 N2 2pz -0.0136 0.0409 -0.0014 -0.0212 0.0351 -0.0051 0.0157 0.0101 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1142 -1.5353 -0.9086 -0.7966 -0.7480 -0.7166 0.0000 0.0000 -0.1548 -0.0705 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1.0000 0.0000 0.0000 1 FE 2py -0.1580 -0.0091 0.0130 -0.0116 -0.0045 0.0000 0.0009 0.0025 0.0055 -0.0048 2 FE 2py -1.0479 -0.0636 0.0930 -0.0827 -0.0325 0.0000 0.0064 0.0182 0.0403 -0.0349 3 FE 2py -0.5506 -0.0196 0.0317 -0.0655 -0.0492 -0.0003 -0.0106 -0.0068 -0.0187 -0.0268 4 FE 2py -0.0050 0.0474 -0.0752 0.1097 0.0609 -0.0004 0.0182 -0.0076 0.5448 1.0347 5 FE 2py -0.0002 -0.0026 -0.0067 0.2224 0.2130 0.0015 0.0538 0.0463 -1.8996 -1.4308 6 FE 3d2- -0.0008 -0.0204 0.0441 0.0896 -0.0347 -0.0006 -1.2095 0.3872 -0.0222 0.0553 7 FE 3d2- -0.0003 -0.0176 0.0188 0.0853 -0.0112 -0.0002 -0.3164 0.1097 -0.0161 -0.0374 8 FE 3d2- 0.0012 -0.0078 0.0448 0.1746 0.1454 0.0010 0.0942 0.0672 0.0892 0.9266 9 FE 3d1- -0.0014 -0.0320 0.1208 0.0500 0.0775 0.0007 -0.4109 -1.2045 0.0090 0.0394 10 FE 3d1- -0.0006 -0.0308 0.0642 0.0667 0.0901 0.0008 -0.0982 -0.3164 -0.0333 -0.0472 11 FE 3d1- -0.0016 0.0009 0.0281 0.1441 0.1456 0.0011 0.0611 0.0705 0.2552 -0.1866 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0004 -0.0034 0.0001 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0013 0.0037 0.0000 -0.0013 -0.0002 0.0000 -0.0010 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0005 0.0000 -0.0002 0.0012 15 H2 1s -0.0003 -0.1720 -0.3301 -0.0189 0.0715 0.0005 -0.0358 -0.0461 0.0071 -0.0660 16 H2 1s -0.0012 -0.0212 -0.1378 -0.1609 -0.0906 -0.0009 -0.0714 -0.0674 0.1319 0.6370 17 O1 2py -0.0008 0.0038 -0.0697 0.2789 -0.3707 -0.3604 0.0456 -0.0605 0.0511 0.0720 18 O1 2py -0.0017 0.0012 -0.0536 0.2190 -0.3202 -0.3042 0.0416 -0.0632 0.0081 0.0859 19 O1 2py -0.0002 0.0008 -0.0107 -0.0979 -0.1844 -0.0871 -0.0393 -0.0440 0.3545 -0.3667 20 O23 1s -0.0066 0.6251 -0.0950 -0.0500 0.0173 -0.0002 -0.0791 -0.0653 0.0664 -0.0866 21 O23 1s 0.0103 -0.7353 0.1697 -0.0168 -0.1753 -0.0017 0.1290 0.0915 -0.3569 0.0735 22 O23 2px 0.0038 0.0237 0.4045 -0.2132 0.2648 -0.6163 0.0065 0.1008 0.0089 -0.1539 23 O23 2px 0.0032 0.0026 0.3339 -0.1947 0.2065 -0.5202 0.0154 0.1078 0.0972 -0.1348 24 O23 2px 0.0001 0.0105 0.0632 -0.0080 0.0726 -0.1480 0.0312 0.0370 0.0699 1.9311 25 O23 2py 0.0054 0.0490 0.5611 0.1914 -0.3003 0.3546 0.1022 0.0539 0.1179 -0.1231 26 O23 2py 0.0019 0.0075 0.4705 0.1030 -0.2969 0.2983 0.1096 0.0605 0.1849 -0.0623 27 O23 2py 0.0000 0.0195 0.0890 -0.2091 -0.2479 0.0840 -0.0246 -0.0240 0.8268 2.6145 28 N1 1s -0.0028 -0.0014 0.0102 0.1491 0.1252 0.0009 0.0219 0.0233 0.0369 -0.0067 29 N1 2px 0.0019 0.0004 -0.0239 -0.3800 -0.3188 -0.0068 -0.0736 -0.0621 0.0423 -0.0945 30 N1 2px 0.0015 0.0042 -0.0311 -0.3993 -0.3199 0.0005 -0.1067 -0.1014 0.1766 -0.4779 31 N1 2py 0.0031 0.0019 -0.0420 -0.6511 -0.5404 -0.0009 -0.1187 -0.1165 -0.0615 0.0849 32 N1 2py 0.0048 -0.0094 -0.0363 -0.8025 -0.6619 -0.0061 -0.2052 -0.1882 0.1863 0.3997 33 N1 2pz 0.0027 0.0006 -0.0315 -0.5484 -0.4415 -0.0029 -0.0967 -0.0987 0.0197 0.1685 34 N1 2pz 0.0033 -0.0010 -0.0384 -0.5794 -0.5107 -0.0035 -0.1567 -0.1433 0.1489 0.5202 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0027 0.0044 -0.0046 -0.0669 0.1236 36 N2 2py 0.0013 -0.0084 0.0089 -0.0558 -0.0545 0.0012 -0.0102 -0.0063 -0.0583 0.6117 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0412 -0.0092 -0.0016 0.0531 0.0730 0.1258 0.2107 0.2189 0.2873 0.7794 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0018 -0.0099 -0.0001 -0.0033 0.0000 0.0276 0.0078 -0.0010 0.0173 0.0270 2 FE 2py -0.0131 -0.0720 -0.0010 -0.0245 0.0001 0.2027 0.0575 -0.0068 0.1275 0.2033 3 FE 2py -0.0146 -0.0256 -0.0004 0.0101 0.0000 0.1542 0.0516 -0.0541 0.0821 -0.1240 4 FE 2py -0.1324 0.5795 0.0079 0.0466 -0.0006 -2.4488 -0.7870 1.1456 0.1119 0.0782 5 FE 2py 0.7434 -2.0889 -0.0317 -1.4646 0.0017 -0.0372 0.0316 -0.8289 -1.5201 -0.6150 6 FE 3d2- 0.0423 0.0425 0.0009 0.0339 0.0001 0.0364 0.1483 0.0277 -0.0710 0.0563 7 FE 3d2- 0.0497 0.0521 0.0010 0.0654 0.0000 -0.0645 0.1499 -0.0640 -0.0469 0.1445 8 FE 3d2- -0.4151 -0.9047 -0.0155 -0.9839 -0.0011 0.1840 -3.2168 -0.3637 2.0482 -0.5686 9 FE 3d1- -0.0840 -0.0361 -0.0007 -0.0154 -0.0001 0.0657 -0.0638 -0.0800 -0.0793 -0.3265 10 FE 3d1- -0.0247 -0.0322 -0.0007 -0.0251 -0.0001 -0.0997 -0.1303 -0.0497 -0.0640 1.0181 11 FE 3d1- 0.1135 0.6475 0.0108 0.9382 -0.0009 -0.0936 2.0698 -0.3743 1.3904 -1.0792 12 FE 4f3- -0.0006 0.0002 0.0022 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0019 -0.0001 0.0004 -0.0007 0.0023 0.0024 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0015 0.0000 0.0019 0.0000 -0.0063 0.0017 -0.0039 15 H2 1s 0.0797 0.0154 0.0004 -0.0687 0.0003 0.0245 0.0270 0.3046 0.0394 0.2942 16 H2 1s -0.4231 0.2986 0.0040 -0.1167 0.0016 0.3876 -0.1519 4.0749 1.2783 -0.2475 17 O1 2py 0.0476 -0.0886 -0.0680 -0.0789 0.0672 0.0203 0.1618 -0.0105 0.0382 0.1786 18 O1 2py 0.0723 -0.1455 -0.1458 -0.1616 0.2052 -0.0053 0.4372 -0.0617 0.0333 -0.1886 19 O1 2py -0.1589 1.3586 0.6781 1.7492 -1.3151 0.6045 1.1252 0.4359 0.0519 0.4044 20 O23 1s 0.0582 -0.0753 -0.0012 -0.0558 0.0002 0.0872 0.0404 0.0631 0.1342 0.0321 21 O23 1s -0.0512 0.1670 0.0025 0.1872 -0.0004 -0.9633 -0.1460 -0.5912 -1.9588 0.4319 22 O23 2px 0.0488 0.0919 -0.1143 0.0073 0.1161 -0.0402 -0.1852 0.2019 0.0061 -0.2283 23 O23 2px 0.0638 0.1751 -0.2465 -0.0037 0.3551 -0.0825 -0.5517 0.6822 -0.0191 0.0635 24 O23 2px -1.0391 -0.5626 1.1268 -0.8645 -2.2760 -0.1877 -1.3958 1.4221 1.7914 -0.3483 25 O23 2py 0.1794 -0.0241 0.0665 -0.1459 -0.0666 -0.0288 0.0029 0.3291 0.0875 -0.0379 26 O23 2py 0.2546 -0.0002 0.1438 -0.3315 -0.2037 -0.1546 -0.0817 1.0592 0.0322 -0.2680 27 O23 2py -2.1171 1.8016 -0.6303 2.0129 1.3108 0.8835 -0.1688 3.3314 3.2100 0.2058 28 N1 1s -0.0217 -0.0310 -0.0005 -0.0468 0.0002 0.1088 0.0145 0.0106 -0.1266 0.2132 29 N1 2px -0.2479 0.0191 0.3532 -0.0545 0.3089 -0.1199 0.1022 0.0733 -0.0973 -0.6962 30 N1 2px -0.6169 0.3071 1.0302 0.1604 1.2871 -1.2382 1.3468 0.3018 -0.0441 0.7470 31 N1 2py -0.0199 0.3977 -0.1979 -0.2186 -0.1781 0.0247 -0.0257 -0.0164 -0.0809 -0.8380 32 N1 2py -0.0794 1.3997 -0.5716 -0.6164 -0.7428 -0.8064 -0.3343 -0.2465 0.9537 1.6647 33 N1 2pz 0.2102 -0.1594 -0.0021 0.3960 -0.0004 0.0495 -0.0939 0.1779 -0.2433 -0.6853 34 N1 2pz 0.5947 -0.4988 -0.0070 1.5018 -0.0023 -0.7267 -1.2713 0.6086 0.1508 1.4077 35 N2 2py 0.2027 0.1721 0.2076 -0.0614 0.1788 0.1155 -0.1017 -0.0718 0.0439 0.1834 36 N2 2py 0.4882 0.4041 0.6017 -0.4440 0.7445 0.6673 -1.3347 -0.3855 0.5159 0.1857 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.9076 1.1508 1.2350 1.2650 1.2763 1.2930 1.3248 1.3329 1.4396 2.4535 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0140 -0.0119 -0.0149 -0.0001 0.0038 -0.0001 0.0042 -0.0107 -0.0874 0.2075 2 FE 2py 0.1058 -0.0915 -0.1143 -0.0008 0.0296 -0.0005 0.0320 -0.0825 -0.6777 1.6780 3 FE 2py -0.0512 0.0951 0.0869 0.0007 -0.0104 0.0003 -0.0193 0.1220 0.6285 -2.1195 4 FE 2py -0.0846 -0.8520 0.0220 -0.0017 0.3636 -0.0029 -0.3229 -0.5037 -0.9073 0.9860 5 FE 2py -0.6333 0.4655 0.2971 0.0006 -0.7195 0.0060 0.1913 0.3091 -0.4203 0.2780 6 FE 3d2- -0.6078 -0.4868 -0.1097 0.0000 -0.1586 0.0014 0.1839 0.1355 -0.0598 -0.0023 7 FE 3d2- 1.4337 1.1718 0.2545 0.0003 0.3975 -0.0036 -0.4849 -0.2826 0.5655 0.1349 8 FE 3d2- -2.0463 -0.6977 -0.7433 0.0008 -0.2422 0.0014 0.9185 -0.6922 -0.9524 -0.7975 9 FE 3d1- 0.4516 -0.5228 0.0373 0.0005 -0.1878 0.0020 0.1684 -0.1733 -0.1148 -0.0424 10 FE 3d1- -0.8354 1.2866 -0.0716 -0.0009 0.3967 -0.0041 -0.3678 0.6324 0.8906 0.3575 11 FE 3d1- 0.7592 -0.1937 0.4886 0.0010 -0.2069 0.0034 0.1603 0.2486 -0.0490 -0.4325 12 FE 4f3- 0.0000 -0.0004 0.0003 -0.0188 0.0003 0.0012 0.0002 0.0001 0.0000 -0.0003 13 FE 4f2- -0.0036 0.0075 0.0060 0.0003 -0.0018 0.0004 0.0005 -0.0120 0.0239 0.0036 14 FE 4f1- 0.0023 0.0027 0.0000 0.0000 -0.0067 0.0001 0.0015 0.0086 0.0267 0.0193 15 H2 1s 0.0647 0.7757 -0.1382 0.0024 -1.2855 0.0105 1.0982 -0.1739 -0.9350 -0.5539 16 H2 1s 0.3906 -2.0754 0.1043 -0.0058 2.6737 -0.0236 -2.5680 -0.3644 -0.4013 -0.8632 17 O1 2py -0.1643 -0.0223 0.0109 0.5577 0.0150 -0.1811 0.0163 -0.7749 0.1605 0.0354 18 O1 2py 0.1290 0.0736 0.0642 -0.7456 -0.0206 0.2242 -0.0088 1.2368 -0.1571 -0.1122 19 O1 2py 0.9790 0.0324 0.0441 0.5899 0.2465 0.0694 -0.5328 -0.2446 0.7153 -0.0195 20 O23 1s -0.0032 0.3056 0.0261 -0.0004 -0.0455 0.0004 0.0077 0.2119 0.0926 0.9013 21 O23 1s 0.1462 0.1179 0.0195 0.0000 -0.5722 0.0048 0.2550 0.0716 0.2103 2.1982 22 O23 2px 0.1993 0.0097 0.0412 0.9633 -0.3373 -0.3100 0.2319 0.7672 0.4383 0.2458 23 O23 2px -0.1211 -0.5069 -0.1776 -1.2878 0.2521 0.3841 -0.1717 -1.4495 -1.2413 -0.6229 24 O23 2px -0.7877 -0.9635 -0.1489 1.0193 0.7260 0.1195 -0.2711 -0.0035 -0.4554 -0.4792 25 O23 2py 0.0161 -0.0269 0.0939 -0.5535 -0.5528 0.1861 0.4334 -0.2265 1.0827 0.4961 26 O23 2py 0.0487 -0.7317 -0.1806 0.7405 0.3943 -0.2276 -0.3142 -0.0295 -2.4682 -1.3031 27 O23 2py 0.5931 -1.6043 -0.1630 -0.5917 1.7415 -0.0880 -1.5316 -0.5010 0.6452 -0.8695 28 N1 1s 0.0884 -0.0329 -0.0226 -0.0001 0.0217 -0.0002 -0.0079 0.0377 0.0463 0.0049 29 N1 2px -0.1664 0.3830 -1.0435 0.4327 0.0603 1.3265 -0.0564 -0.1528 0.0620 0.0685 30 N1 2px 0.7333 -0.0748 0.8632 -0.4484 0.2488 -1.0572 -0.2951 0.5293 0.2655 0.3071 31 N1 2py -0.4299 0.4603 0.0863 -0.2497 -0.7507 -0.7665 -0.9705 -0.1939 -0.1163 0.1570 32 N1 2py 0.5966 -0.0521 -0.2330 0.2573 1.0111 0.6059 0.7038 0.3524 0.5439 -0.1380 33 N1 2pz -0.3768 0.4510 0.9763 0.0005 0.8433 0.0003 0.9787 -0.0798 -0.1257 0.1219 34 N1 2pz 0.3134 -0.2423 -0.9013 -0.0010 -0.2432 -0.0043 -1.0613 -0.2958 0.3064 0.1325 35 N2 2py -0.0709 -0.1005 0.9377 0.2522 -0.4113 0.7734 -0.4434 0.0358 -0.1127 0.0192 36 N2 2py -0.3369 0.0379 -0.8563 -0.2593 0.2767 -0.6140 0.6130 -0.2829 0.0430 -0.3351 Orbital 31 32 33 34 35 36 Energy 2.7722 5.0870 5.0920 5.1592 5.6421 40.2697 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0545 0.0013 0.0009 -0.0053 -0.0064 1.7578 2 FE 2py -0.4477 0.0126 0.0082 -0.0496 -0.0623 1.1216 3 FE 2py 0.4254 -0.0225 -0.0120 0.0544 0.0968 -0.5832 4 FE 2py 1.4362 -0.0005 0.0109 0.3271 -0.3627 0.1511 5 FE 2py 0.2924 0.0157 0.0112 0.0202 0.1067 0.0320 6 FE 3d2- 0.0777 0.0014 0.0014 0.0191 -0.0139 -0.0012 7 FE 3d2- -0.5070 -0.0006 -0.0039 -0.1286 0.1170 0.0188 8 FE 3d2- -0.4614 -0.0167 -0.0084 0.0087 -0.6701 -0.0523 9 FE 3d1- 0.1518 0.0013 0.0016 0.0316 -0.0175 -0.0058 10 FE 3d1- -0.9120 0.0096 0.0002 -0.2090 0.1530 0.0500 11 FE 3d1- -0.6861 -0.0031 -0.0054 -0.1225 -0.4116 -0.0410 12 FE 4f3- -0.0009 -0.7300 1.2111 -0.0297 0.0053 0.0000 13 FE 4f2- -0.1010 0.6946 0.4465 1.1463 0.0330 -0.0021 14 FE 4f1- -0.0666 -0.9924 -0.5779 0.8252 -0.0101 -0.0029 15 H2 1s -0.0194 -0.0132 -0.0062 0.0457 -0.0824 -0.0391 16 H2 1s -0.5733 -0.0670 -0.0407 0.1231 -0.0341 -0.0771 17 O1 2py 0.0861 -0.0188 0.0054 -0.0012 -0.0151 0.0000 18 O1 2py -0.3061 0.0374 -0.0113 -0.0273 0.0408 -0.0057 19 O1 2py -0.0715 -0.0186 0.0102 -0.0532 0.1795 -0.0286 20 O23 1s 2.9655 0.0219 0.0241 0.3735 0.1525 -0.0012 21 O23 1s 5.0419 0.0562 0.0544 0.6637 0.4682 0.1016 22 O23 2px -0.2205 0.0088 0.0322 -0.0603 0.0318 0.0210 23 O23 2px 0.8074 -0.0283 -0.0660 0.2502 -0.1330 -0.0634 24 O23 2px -0.4086 -0.0389 0.0173 0.0298 -0.3660 -0.0293 25 O23 2py -0.2097 0.0217 -0.0061 -0.1051 0.0247 0.0364 26 O23 2py 0.7866 -0.0610 0.0053 0.3746 -0.1483 -0.1212 27 O23 2py -0.8518 -0.0394 -0.0525 -0.0487 -0.2753 -0.1080 28 N1 1s -0.0253 -0.0276 -0.0268 -0.0341 2.1298 -0.0146 29 N1 2px -0.0586 -0.0022 0.0065 -0.0122 0.0991 0.0064 30 N1 2px 0.1355 0.0123 -0.0230 0.0138 0.0662 0.0299 31 N1 2py -0.0957 -0.0001 -0.0056 -0.0228 0.1599 0.0143 32 N1 2py -0.1793 -0.0078 0.0123 -0.0148 0.0461 -0.0198 33 N1 2pz -0.1027 -0.0087 -0.0061 -0.0174 0.1162 0.0117 34 N1 2pz 0.3711 0.0147 0.0131 0.0710 0.0610 0.0090 35 N2 2py 0.0029 -0.0047 0.0019 -0.0015 -0.0058 0.0016 36 N2 2py -0.2072 0.0098 -0.0123 -0.0169 -0.0344 -0.0358 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6825 -3.1153 -3.1116 -0.8762 -0.7878 -0.7801 -0.7509 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1.0000 1.0000 1 FE 1s -0.6132 -0.0010 0.0000 -0.0963 -0.0001 0.0004 -0.0185 -0.0005 0.0001 0.0072 2 FE 1s -1.0874 0.0001 0.0001 -0.2029 -0.0002 0.0008 -0.0409 -0.0013 0.0002 0.0127 3 FE 1s -0.7209 -0.0082 -0.0001 -0.1918 -0.0001 0.0007 -0.0412 -0.0002 0.0001 0.0323 4 FE 1s -0.0268 0.0220 0.0005 0.1363 -0.0098 -0.0018 0.5381 0.0039 0.0009 -0.1735 5 FE 1s 0.0263 0.0207 0.0009 0.2343 0.0256 0.0052 -1.2011 -0.0036 -0.0015 0.0929 6 FE 1s 0.0003 0.0054 0.0001 -0.1003 -0.0019 -0.0001 0.0754 -0.0001 0.0000 -0.0080 7 FE 2px 0.0000 0.0004 -0.1580 0.0000 -0.0155 -0.0122 -0.0004 0.0028 0.0011 0.0000 8 FE 2px -0.0001 0.0027 -1.0479 0.0001 -0.1112 -0.0873 -0.0028 0.0205 0.0081 0.0001 9 FE 2px 0.0000 0.0013 -0.5519 -0.0001 -0.0349 -0.0680 -0.0011 -0.0063 -0.0080 0.0000 10 FE 2px 0.0001 0.0004 -0.0007 -0.0006 0.2093 -0.0130 0.0052 -0.0868 -0.0516 -0.0001 11 FE 2px -0.0001 0.0000 0.0013 0.0017 -0.0080 0.4351 0.0021 0.0893 0.0682 -0.0004 12 FE 2pz 0.0000 0.1579 0.0004 -0.0049 -0.0003 -0.0001 0.0143 0.0000 0.0000 0.0009 13 FE 2pz -0.0002 1.0473 0.0026 -0.0346 -0.0021 -0.0004 0.1020 0.0001 -0.0001 0.0061 14 FE 2pz -0.0007 0.5550 0.0015 -0.0661 -0.0021 -0.0002 0.0957 0.0001 0.0001 -0.0071 15 FE 2pz 0.0050 -0.0208 -0.0008 0.3792 0.0139 0.0016 -0.6493 -0.0015 -0.0002 0.1507 16 FE 2pz -0.0058 -0.0102 -0.0003 0.2311 0.0014 -0.0005 -0.0240 0.0006 0.0002 0.0062 17 FE 3d0 -0.0015 0.0003 0.0000 -0.0345 0.0028 -0.0005 -0.0912 0.0009 -0.0001 -1.2656 18 FE 3d0 -0.0016 0.0059 0.0001 -0.0273 0.0008 -0.0002 -0.0245 -0.0006 0.0004 -0.3875 19 FE 3d0 -0.0040 0.0131 0.0002 -0.3232 -0.0115 -0.0015 0.5003 0.0006 0.0003 -0.0731 20 FE 3d1+ -0.0001 0.0000 -0.0025 0.0006 -0.1308 0.1129 -0.0026 -0.4068 -1.1993 -0.0005 21 FE 3d1+ 0.0000 -0.0001 -0.0023 0.0007 -0.0752 0.1211 -0.0011 -0.0930 -0.3284 -0.0001 22 FE 3d1+ -0.0001 -0.0001 -0.0027 0.0013 -0.0884 0.4227 0.0000 0.1656 0.1392 0.0001 23 FE 3d2+ 0.0000 0.0000 0.0015 -0.0012 0.1499 -0.0743 0.0018 1.1941 -0.3989 0.0002 24 FE 3d2+ -0.0006 0.0001 0.0004 -0.0020 0.0821 -0.0810 0.0007 0.3139 -0.1249 0.0012 25 FE 3d2+ 0.0002 0.0001 0.0022 -0.0005 0.0539 0.0404 0.0014 -0.0315 0.0023 0.0003 26 FE 4f0 0.0003 0.0005 0.0000 0.0012 -0.0002 0.0012 0.0036 0.0002 0.0002 -0.0010 27 FE 4f1+ 0.0000 0.0001 -0.0010 -0.0005 -0.0009 0.0003 0.0004 0.0003 -0.0002 0.0000 28 FE 4f2+ 0.0000 0.0003 0.0004 0.0007 -0.0027 -0.0012 -0.0006 0.0010 0.0001 0.0001 29 FE 4f3+ 0.0001 -0.0004 -0.0004 0.0012 0.0000 -0.0001 0.0034 0.0000 0.0000 -0.0006 30 O1 2pz -0.0006 -0.0022 -0.0040 0.1678 0.4558 0.0103 0.2821 -0.1155 -0.0420 -0.0483 31 O1 2pz 0.0002 -0.0020 -0.0040 0.1375 0.3718 0.0461 0.2301 -0.1102 -0.0394 -0.0419 32 O1 2pz -0.0016 0.0024 -0.0008 -0.1817 0.0579 -0.1992 0.3530 -0.0618 -0.0512 -0.0394 33 O23 2pz -0.0014 -0.0044 0.0039 0.3427 -0.4687 -0.0167 0.5375 0.1156 0.0411 -0.0975 34 O23 2pz 0.0001 -0.0037 0.0037 0.2800 -0.3825 -0.0517 0.4386 0.1099 0.0384 -0.0844 35 O23 2pz -0.0032 0.0050 0.0008 -0.3608 -0.0810 0.1951 0.7054 0.0627 0.0517 -0.0791 36 N1 1s -0.0021 0.0027 -0.0015 0.1165 -0.0049 0.1135 -0.0989 0.0189 0.0142 0.0074 37 N1 2px -0.0001 -0.0018 0.0008 -0.2838 0.0209 -0.2724 0.2456 -0.0499 -0.0485 -0.0152 38 N1 2px 0.0006 -0.0012 0.0019 -0.2738 -0.0158 -0.5219 0.2648 -0.1303 -0.0993 -0.0245 39 N1 2py -0.0001 -0.0032 0.0018 -0.4912 0.0107 -0.4921 0.4244 -0.0960 -0.0631 -0.0265 40 N1 2py 0.0010 -0.0020 0.0025 -0.4729 0.0332 -0.4514 0.4614 -0.1181 -0.0862 -0.0425 41 N1 2pz -0.0001 -0.0024 0.0015 -0.3991 0.0107 -0.4035 0.3296 -0.0732 -0.0599 -0.0343 42 N1 2pz 0.0018 -0.0052 0.0019 -0.4312 0.0271 -0.4837 0.4176 -0.1283 -0.0981 -0.0255 43 N2 1s -0.0010 0.0013 0.0015 0.0576 0.0086 -0.1133 -0.0501 -0.0189 -0.0143 0.0039 44 N2 2px 0.0002 0.0018 0.0020 0.2804 0.0383 -0.5615 -0.2486 -0.1084 -0.0790 0.0160 45 N2 2px -0.0003 0.0012 0.0031 0.2697 0.0407 -0.6511 -0.2700 -0.1683 -0.1247 0.0252 46 N2 2pz -0.0002 -0.0012 -0.0015 -0.1971 -0.0234 0.4028 0.1673 0.0733 0.0600 -0.0177 47 N2 2pz 0.0008 -0.0026 -0.0020 -0.2130 -0.0424 0.4826 0.2113 0.1289 0.0983 -0.0132 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1795 -0.1375 -0.1044 -0.0345 -0.0265 -0.0013 -0.0008 0.0698 0.0839 0.1358 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0147 0.0000 -0.0097 -0.0001 -0.0057 0.0307 0.0029 0.1692 -0.0004 0.0005 2 FE 1s -0.0295 0.0000 -0.0169 -0.0005 0.0021 0.0684 0.0064 0.3237 -0.0007 0.0011 3 FE 1s -0.0479 -0.0001 -0.0433 0.0008 -0.0720 0.0810 0.0084 0.6347 -0.0017 0.0017 4 FE 1s 0.4248 0.0012 0.5206 -0.0187 0.9598 0.6386 0.0448 -4.5241 0.0124 -0.0119 5 FE 1s -6.6715 0.0075 -7.7646 -0.1093 5.8017 -13.2840 -1.2280 1.2852 -0.0278 0.0979 6 FE 1s 0.9111 0.0052 -8.2335 -0.0774 3.3474 -4.5038 -0.4178 0.2890 -0.0012 0.0081 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0002 0.0028 0.0000 -0.0139 -0.0221 8 FE 2px 0.0000 -0.0182 0.0000 -0.0071 0.0000 -0.0017 0.0203 0.0000 -0.1017 -0.1621 9 FE 2px 0.0000 -0.0127 0.0000 -0.0321 -0.0009 0.0026 -0.0296 -0.0001 -0.0978 -0.1009 10 FE 2px 0.0008 0.1923 -0.0001 0.6194 0.0162 -0.0562 0.6381 0.0029 2.3655 1.6584 11 FE 2px 0.0026 4.1396 0.0032 2.3741 0.0693 -0.1760 2.0084 0.0120 0.8827 -2.5200 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0004 0.0103 0.0009 0.0122 0.0000 0.0001 13 FE 2pz -0.0360 0.0000 -0.0223 -0.0001 -0.0028 0.0756 0.0069 0.0896 -0.0003 0.0006 14 FE 2pz 0.0227 0.0000 0.0173 0.0005 -0.0108 -0.0816 -0.0074 0.0342 -0.0002 0.0007 15 FE 2pz -0.3348 0.0003 -0.2469 -0.0023 0.0048 1.4078 0.1301 -1.4693 0.0056 -0.0163 16 FE 2pz 3.3001 -0.0034 5.0904 0.0619 -3.1867 7.9476 0.7284 -0.4484 0.0071 -0.0255 17 FE 3d0 -0.0347 0.0001 -0.0389 0.0017 -0.0795 0.0652 0.0063 -0.0189 0.0000 0.0001 18 FE 3d0 0.0028 0.0000 -0.0069 0.0009 -0.0437 -0.0167 -0.0012 -0.0263 -0.0001 0.0001 19 FE 3d0 0.5629 -0.0009 0.4795 0.0107 -0.3697 -2.2674 -0.2054 0.9368 -0.0016 -0.0029 20 FE 3d1+ 0.0001 -0.0489 -0.0001 0.0514 0.0012 -0.0005 0.0062 -0.0003 -0.0078 -0.0847 21 FE 3d1+ 0.0001 -0.0027 0.0000 0.0423 0.0011 0.0000 0.0006 -0.0003 -0.0009 0.0496 22 FE 3d1+ -0.0007 -0.6862 -0.0005 -0.5144 -0.0137 0.0185 -0.2136 0.0005 0.0758 0.0837 23 FE 3d2+ 0.0001 0.0078 0.0001 0.0882 0.0022 0.0015 -0.0167 -0.0007 -0.0025 0.0601 24 FE 3d2+ -0.0001 -0.0194 0.0000 0.0297 0.0008 0.0009 -0.0086 0.0028 -0.0026 0.0085 25 FE 3d2+ -0.0001 0.4683 0.0001 0.2319 0.0091 -0.0299 0.3552 0.0054 0.3102 -1.0710 26 FE 4f0 0.0001 -0.0001 0.0008 0.0009 0.0029 -0.0007 0.0004 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0007 0.0028 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0008 0.0003 -0.0020 -0.0004 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0007 0.0023 0.0002 -0.0003 0.0016 0.0007 -0.0001 30 O1 2pz -0.0285 -0.0584 -0.0013 0.0432 0.0783 0.0518 0.0943 0.0729 0.0538 -0.1195 31 O1 2pz -0.0428 -0.0728 -0.0078 0.0445 0.1251 0.1161 0.1340 0.0673 0.1444 -0.2805 32 O1 2pz 0.4388 -0.5569 0.3804 -0.7188 -0.7873 -0.8790 -1.0996 0.8717 -2.4634 1.0983 33 O23 2pz -0.0569 0.0583 -0.0024 -0.0496 0.1521 0.1273 -0.0792 0.1457 -0.0541 0.1201 34 O23 2pz -0.0858 0.0729 -0.0155 -0.0548 0.2455 0.2654 -0.1018 0.1339 -0.1448 0.2812 35 O23 2pz 0.8796 0.5531 0.7612 0.7738 -1.5103 -2.0278 0.8547 1.7711 2.4624 -1.1205 36 N1 1s -0.0501 -0.0116 -0.0334 0.0048 0.0267 0.1107 0.0220 0.0988 -0.0204 -0.0927 37 N1 2px 0.0053 0.1118 0.0083 -0.3603 -0.1011 -0.0535 -0.3015 -0.1394 0.3166 -0.0738 38 N1 2px 0.0005 0.0203 0.0058 -1.0639 -0.3563 -0.1725 -0.9372 -0.6527 1.5232 -0.0292 39 N1 2py 0.0095 -0.0926 0.0140 0.2529 -0.1506 -0.1272 -0.1118 -0.2422 -0.1052 0.0343 40 N1 2py 0.0019 -0.2812 0.0097 0.8220 -0.5397 -0.4109 -0.2873 -1.1311 -0.1968 0.6019 41 N1 2pz 0.1219 -0.0131 0.1831 -0.1734 0.3166 -0.3242 0.1640 -0.0777 -0.0755 0.0967 42 N1 2pz 0.0119 -0.0941 0.1734 -0.4636 0.9082 -0.8054 0.5690 -0.5757 -0.1916 1.0838 43 N2 1s -0.0250 0.0117 -0.0167 -0.0064 0.0129 0.0569 -0.0070 0.0491 0.0203 0.0931 44 N2 2px -0.0056 -0.0241 -0.0085 0.0307 0.0896 0.1000 -0.2270 0.1401 0.0668 -0.0055 45 N2 2px -0.0013 -0.2339 -0.0069 0.1531 0.3222 0.3120 -0.6522 0.6538 0.5873 0.5179 46 N2 2pz 0.0610 0.0125 0.0913 0.1630 0.1629 -0.1356 -0.2077 -0.0374 0.0763 -0.0975 47 N2 2pz 0.0055 0.0930 0.0858 0.4342 0.4659 -0.3153 -0.6734 -0.2798 0.1960 -1.0887 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1694 0.2089 0.2647 0.3374 0.3419 0.7405 0.7865 0.9686 1.2038 1.2165 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0460 0.0462 0.0003 0.1518 0.0060 0.0000 0.0106 -0.0008 0.0026 0.1224 2 FE 1s -0.1058 0.0556 0.0005 0.2964 0.0118 -0.0003 -0.0773 -0.0010 0.0063 0.3305 3 FE 1s -0.1000 0.3254 0.0023 0.6013 0.0236 0.0018 0.4897 -0.0054 0.0075 0.2228 4 FE 1s -0.6006 -3.9130 -0.0201 -3.6234 -0.1421 -0.0182 -3.6921 0.0281 -0.0551 -2.2390 5 FE 1s -27.0635 29.6616 -0.0001 -6.0180 -0.2521 0.0577 9.9513 -0.0010 -0.1097 -5.0998 6 FE 1s -2.2155 1.3986 -0.0049 -1.0417 -0.0422 -0.0019 -0.2629 0.0014 0.0053 0.3714 7 FE 2px 0.0000 0.0000 -0.0092 0.0013 -0.0332 -0.0261 0.0002 0.0059 -0.0047 0.0001 8 FE 2px -0.0003 0.0003 -0.0677 0.0098 -0.2456 -0.1968 0.0011 0.0446 -0.0362 0.0006 9 FE 2px 0.0001 0.0002 -0.0822 0.0091 -0.2199 0.1109 -0.0006 -0.0064 0.0807 -0.0015 10 FE 2px -0.0021 -0.0040 1.6306 -0.1867 4.5305 -0.8255 0.0041 -0.4836 -0.4741 0.0080 11 FE 2px -0.0081 0.0010 0.8778 -0.0780 1.8379 1.2168 -0.0071 0.0814 0.3781 -0.0068 12 FE 2pz -0.0112 0.0122 -0.0001 -0.0243 -0.0010 -0.0002 -0.0400 0.0002 -0.0002 -0.0061 13 FE 2pz -0.0822 0.0901 -0.0008 -0.1792 -0.0073 -0.0018 -0.3014 0.0013 -0.0013 -0.0461 14 FE 2pz -0.1572 0.0345 -0.0013 -0.2911 -0.0115 0.0006 0.0885 0.0006 -0.0038 -0.1716 15 FE 2pz 4.8094 0.7160 0.0378 6.8640 0.2731 0.0096 1.9345 -0.0258 0.0860 3.7841 16 FE 2pz 7.3489 -6.7144 0.0044 2.0631 0.0849 -0.0025 -0.5444 -0.0033 0.0158 0.5774 17 FE 3d0 0.0210 0.1122 -0.0004 -0.1980 -0.0080 -0.0009 -0.1412 -0.0012 0.0150 0.6905 18 FE 3d0 -0.0150 0.1527 0.0009 -0.0387 -0.0014 0.0024 0.2872 0.0070 -0.0434 -1.9594 19 FE 3d0 -2.5168 -8.2132 -0.0324 -2.1413 -0.0825 -0.0235 -3.9732 0.0083 0.0092 0.3788 20 FE 3d1+ 0.0002 0.0003 -0.1181 -0.0002 0.0061 0.2380 -0.0020 -0.3486 -0.7306 0.0140 21 FE 3d1+ 0.0003 0.0000 -0.0716 -0.0030 0.0942 -0.8074 0.0061 0.7878 1.6852 -0.0326 22 FE 3d1+ -0.0041 -0.0091 3.0886 0.1707 -4.6638 1.6181 -0.0117 -1.3140 -0.5780 0.0090 23 FE 3d2+ 0.0005 0.0000 -0.1405 -0.0010 0.0163 -0.1400 -0.0007 -0.7406 0.3251 -0.0090 24 FE 3d2+ -0.0005 0.0007 -0.1731 0.0049 -0.0012 0.4813 0.0008 1.6360 -0.7236 0.0192 25 FE 3d2+ -0.0103 -0.0103 4.9973 -0.0394 0.3441 0.0671 -0.0044 -2.0247 -0.0880 -0.0033 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0034 -0.0008 0.0003 -0.0037 0.0000 0.0003 -0.0180 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0003 -0.0064 0.0012 -0.0003 0.0020 0.0096 0.0000 28 FE 4f2+ -0.0003 0.0002 0.0023 0.0002 0.0064 -0.0019 0.0003 -0.0004 -0.0049 0.0001 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 0.0006 -0.0003 0.0003 0.0004 0.0003 0.0099 30 O1 2pz -0.0836 -0.0027 -0.0805 0.1542 -0.1538 -0.0623 0.0101 -0.0834 0.2007 -0.1328 31 O1 2pz -0.2010 -0.0301 -0.2140 0.3713 -0.5003 -0.0506 0.1864 0.0346 0.2385 0.3123 32 O1 2pz 1.9386 -4.2255 -2.1993 -0.2741 -0.3279 -0.5591 -2.2359 0.7576 0.0395 0.4942 33 O23 2pz -0.1667 -0.0062 0.0818 0.2896 0.1713 0.0624 0.0200 0.0822 -0.2085 -0.2518 34 O23 2pz -0.4015 -0.0619 0.2165 0.6797 0.5415 0.0533 0.3717 -0.0389 -0.2165 0.6377 35 O23 2pz 3.8533 -8.4607 2.1750 -0.6196 0.2975 0.5188 -4.4857 -0.7488 -0.0100 0.9844 36 N1 1s 0.0376 -0.0388 0.0045 -0.0351 0.0775 -0.1271 -0.1543 0.0007 -0.0259 -0.0150 37 N1 2px -0.0156 -0.1312 -0.1300 -0.1379 0.1031 0.0379 0.5692 0.1645 0.1911 0.2675 38 N1 2px 0.0120 -1.3038 -2.2710 0.5306 0.4085 -1.1056 -1.0750 0.4330 0.1394 0.1650 39 N1 2py -0.0272 -0.2291 0.1390 -0.2334 0.0009 0.7198 0.9806 -0.2724 0.3110 0.4612 40 N1 2py 0.0126 -2.2766 2.3915 0.9332 -0.3600 -0.7441 -1.8708 -0.5902 -0.1664 0.2928 41 N1 2pz 0.2400 0.0114 -0.0933 -0.1675 0.0963 0.5021 0.5570 0.1373 0.3034 -0.6850 42 N1 2pz 2.3530 1.9827 -0.9619 0.4566 0.8642 -1.0332 -0.9025 0.1504 -0.0854 0.4886 43 N2 1s 0.0191 -0.0196 -0.0048 -0.0128 -0.0794 0.1258 -0.0783 -0.0001 0.0253 -0.0083 44 N2 2px 0.0158 0.1319 0.0578 0.1309 0.0681 0.6323 -0.5731 -0.1499 0.3503 -0.2769 45 N2 2px -0.0086 1.3077 0.9359 -0.5343 -0.1733 -1.1782 1.0883 -0.2984 -0.0867 -0.1680 46 N2 2pz 0.1197 0.0056 0.0927 -0.0779 -0.1060 -0.4969 0.2829 -0.1379 -0.3201 -0.3325 47 N2 2pz 1.1719 0.9897 0.9789 0.2717 -0.8359 1.0252 -0.4611 -0.1468 0.0936 0.2406 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 1.2807 1.2929 1.2981 1.4509 1.4839 2.3105 2.3628 3.1355 5.0831 5.0981 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0013 -0.0698 -0.0029 -0.0158 -0.0001 0.1209 -0.0001 1.0194 -0.0006 0.0336 2 FE 1s -0.0030 -0.1612 -0.0068 0.0160 -0.0008 0.4712 -0.0002 4.5244 -0.0030 0.1656 3 FE 1s -0.0050 -0.2623 -0.0105 -0.3361 0.0028 -0.3403 0.0001 -5.0588 0.0031 -0.2235 4 FE 1s 0.0225 1.1733 0.0471 1.8154 -0.0110 -0.6921 0.0010 6.4414 -0.0029 0.4195 5 FE 1s 0.0661 3.3006 0.1332 -8.0718 0.0478 -10.1915 0.0113 -3.7735 -0.0027 0.4444 6 FE 1s 0.0153 0.8391 0.0353 -0.2788 0.0013 -0.9566 0.0012 0.2508 -0.0016 0.0626 7 FE 2px -0.0026 0.0002 -0.0041 0.0000 -0.0060 0.0003 0.2337 0.0000 0.0019 0.0017 8 FE 2px -0.0201 0.0016 -0.0316 -0.0002 -0.0477 0.0025 1.8822 -0.0001 0.0178 0.0168 9 FE 2px 0.0290 -0.0028 0.0591 0.0012 0.1884 -0.0032 -2.3479 0.0003 -0.0302 -0.0354 10 FE 2px -0.0314 0.0084 -0.2144 -0.0156 -2.7816 0.0038 2.8325 -0.0007 0.0719 0.2107 11 FE 2px -0.5664 0.0295 -0.4492 0.0007 0.2133 0.0013 0.8320 -0.0002 0.0108 -0.0108 12 FE 2pz 0.0000 -0.0009 -0.0001 -0.0385 0.0002 0.2276 -0.0003 -0.0330 -0.0001 -0.0024 13 FE 2pz 0.0002 -0.0075 -0.0006 -0.2993 0.0016 1.8293 -0.0026 -0.2748 -0.0005 -0.0222 14 FE 2pz 0.0025 0.1482 0.0063 0.2530 -0.0012 -2.2826 0.0031 0.5338 0.0004 0.0514 15 FE 2pz -0.0368 -1.9613 -0.0794 -1.0622 0.0052 3.7863 -0.0045 -4.2350 -0.0045 -0.4503 16 FE 2pz -0.0320 -1.7086 -0.0708 1.5126 -0.0088 3.0716 -0.0036 0.2247 0.0030 -0.1689 17 FE 3d0 -0.0073 -0.3937 -0.0159 0.3255 -0.0019 0.0348 0.0000 -0.1424 0.0006 -0.0234 18 FE 3d0 0.0212 1.1174 0.0449 -0.8887 0.0050 -0.2899 0.0002 0.6961 -0.0019 0.0936 19 FE 3d0 -0.0284 -1.5836 -0.0663 1.4622 -0.0080 -0.8015 0.0010 1.9693 -0.0005 0.1338 20 FE 3d1+ -0.1440 0.0019 -0.0139 -0.0005 -0.0727 -0.0001 0.0241 -0.0002 0.0081 0.0069 21 FE 3d1+ 0.4384 -0.0106 0.1406 0.0033 0.5732 0.0000 -0.1073 0.0004 -0.0166 -0.0346 22 FE 3d1+ -1.7016 0.0160 0.3235 0.0055 1.4624 -0.0014 -1.1135 0.0004 -0.0492 -0.0990 23 FE 3d2+ -0.1397 0.0015 0.0618 -0.0007 0.1267 0.0001 0.0094 0.0005 0.0005 -0.0042 24 FE 3d2+ 0.3081 0.0021 -0.2526 -0.0005 -0.6002 -0.0003 -0.0256 -0.0008 -0.0028 0.0219 25 FE 3d2+ -1.9650 0.0280 0.1787 -0.0069 -0.5568 0.0010 0.6546 0.0004 -0.0010 0.0484 26 FE 4f0 -0.0003 0.0088 -0.0002 -0.0296 0.0005 -0.0250 0.0004 0.0479 0.0326 -0.6908 27 FE 4f1+ 0.0021 0.0005 -0.0028 0.0005 0.0030 0.0005 -0.0131 0.0007 1.3453 0.2749 28 FE 4f2+ 0.0009 -0.0005 -0.0009 0.0001 -0.0296 0.0010 0.0087 0.0003 0.4332 -0.8702 29 FE 4f3+ 0.0009 -0.0062 0.0002 -0.0232 0.0003 -0.0041 0.0003 -0.0311 0.0358 0.8283 30 O1 2pz -0.0736 0.1862 -0.1305 0.5432 -0.8170 0.1074 -0.0314 0.0262 -0.0071 0.0253 31 O1 2pz 0.1633 -0.4624 0.3084 -0.9531 1.7103 -0.1321 -0.1929 -0.3962 0.0024 -0.1109 32 O1 2pz 0.6649 -0.0531 -0.5443 1.4121 -0.4565 0.4471 -0.7622 0.7894 -0.0061 0.0166 33 O23 2pz 0.0817 0.3496 0.1537 1.1000 0.8084 0.2152 0.0311 0.0527 0.0096 -0.0142 34 O23 2pz -0.1853 -0.8766 -0.3654 -1.9332 -1.6947 -0.2640 0.1932 -0.7936 -0.0079 0.0161 35 O23 2pz -0.6713 -0.1385 0.5382 2.8261 0.4325 0.8979 0.7610 1.5793 0.0076 0.0085 36 N1 1s 0.0133 0.0306 0.0171 0.0016 -0.0102 0.0111 -0.0002 -0.0107 -0.0068 -0.0869 37 N1 2px -1.0644 0.3803 -1.3567 -0.0213 0.3485 0.1222 -0.0037 -0.0084 -0.0007 -0.0155 38 N1 2px 1.6397 -0.5317 1.3453 0.1563 0.1183 0.1313 -0.1331 0.2533 0.0056 -0.0005 39 N1 2py 1.0476 0.5033 0.1394 -0.0402 -0.0675 0.2118 0.1175 -0.0144 -0.0052 -0.0155 40 N1 2py -1.3702 -0.7486 -0.0143 0.2648 -0.3060 0.2279 0.0660 0.4382 0.0047 0.0350 41 N1 2pz -0.6556 -1.2242 0.5826 0.2399 -0.0232 0.1525 0.0749 0.0093 0.0008 -0.0097 42 N1 2pz 0.9332 1.9030 -0.4371 0.2114 -0.3771 0.1159 0.1698 0.3301 0.0056 0.0311 43 N2 1s -0.0125 0.0167 -0.0151 0.0008 0.0102 0.0055 0.0001 -0.0052 0.0172 -0.0108 44 N2 2px 0.3591 -0.2845 -0.5968 0.0241 0.1160 -0.1220 0.1003 0.0084 -0.0056 0.0006 45 N2 2px -0.3429 0.4223 0.7165 -0.1569 -0.2032 -0.1315 -0.0090 -0.2527 0.0116 0.0197 46 N2 2pz 0.6236 -0.5898 -0.6593 0.1215 0.0218 0.0760 -0.0752 0.0046 0.0003 0.0003 47 N2 2pz -0.8831 0.9430 0.5571 0.1070 0.3744 0.0577 -0.1698 0.1652 -0.0080 -0.0333 Orbital 41 42 43 44 45 46 47 Energy 5.0991 5.1050 5.5239 5.6052 40.2843 40.3043 56.3856 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0263 -0.0139 0.0285 -0.0006 0.0031 0.0000 2.4046 2 FE 1s -0.1302 -0.0652 0.1576 -0.0030 -0.0387 0.0007 2.3552 3 FE 1s 0.1776 0.0731 -0.2709 0.0046 0.0844 -0.0014 -1.4121 4 FE 1s -0.3342 -0.1171 0.9807 -0.0136 -0.3074 0.0052 1.2405 5 FE 1s -0.3081 -0.7539 -2.7671 0.0224 -1.6023 0.0271 -1.0805 6 FE 1s -0.0460 -0.0799 -0.0973 0.0001 -0.1727 0.0029 0.0269 7 FE 2px 0.0022 0.0001 0.0000 -0.0014 0.0297 1.7591 0.0000 8 FE 2px 0.0205 0.0013 -0.0004 -0.0145 0.0191 1.1287 0.0000 9 FE 2px -0.0418 -0.0036 0.0006 0.0065 -0.0102 -0.6052 0.0000 10 FE 2px 0.2461 0.0265 0.0018 0.4776 0.0088 0.5188 0.0000 11 FE 2px -0.0193 -0.0056 0.0049 0.4400 0.0024 0.1409 0.0000 12 FE 2pz 0.0017 0.0031 -0.0159 0.0002 1.7583 -0.0297 -0.0145 13 FE 2pz 0.0149 0.0285 -0.1525 0.0019 1.1256 -0.0190 -0.0262 14 FE 2pz -0.0354 -0.0526 0.2835 -0.0036 -0.6047 0.0102 0.0606 15 FE 2pz 0.3470 0.1889 -1.4768 0.0194 0.8068 -0.0136 -0.6983 16 FE 2pz 0.1235 0.2317 0.6328 -0.0042 0.5105 -0.0086 0.1351 17 FE 3d0 0.0157 0.0302 -0.0385 0.0007 0.0060 -0.0001 -0.0175 18 FE 3d0 -0.0651 -0.1030 0.1823 -0.0031 -0.0548 0.0009 0.1008 19 FE 3d0 -0.0974 -0.0783 0.8281 -0.0102 -0.2049 0.0035 0.4026 20 FE 3d1+ 0.0083 0.0012 -0.0002 -0.0029 0.0001 0.0033 0.0000 21 FE 3d1+ -0.0406 -0.0060 0.0012 0.0571 -0.0003 -0.0175 0.0000 22 FE 3d1+ -0.1188 -0.0060 -0.0086 -0.9859 -0.0035 -0.2073 0.0000 23 FE 3d2+ -0.0054 -0.0009 0.0001 -0.0019 0.0000 0.0002 0.0000 24 FE 3d2+ 0.0270 0.0038 -0.0006 -0.0192 0.0000 -0.0010 0.0000 25 FE 3d2+ 0.0466 0.0083 0.0017 0.2126 0.0020 0.1178 0.0000 26 FE 4f0 0.4410 1.1473 -0.1053 0.0132 0.0037 -0.0001 -0.0038 27 FE 4f1+ 0.3375 -0.0036 -0.0075 0.0349 0.0000 0.0020 0.0000 28 FE 4f2+ -1.0171 -0.1437 0.0108 -0.0475 0.0000 -0.0017 0.0000 29 FE 4f3+ -0.8079 0.8125 0.0268 -0.0010 -0.0006 0.0001 0.0028 30 O1 2pz 0.0182 0.0328 -0.0017 0.0129 0.0056 -0.0012 0.0049 31 O1 2pz -0.0578 -0.0755 -0.0635 -0.0712 0.0065 -0.0396 -0.0710 32 O1 2pz 0.0010 0.0608 0.4657 -0.0740 0.0392 -0.1324 0.1757 33 O23 2pz -0.0388 0.0550 -0.0030 -0.0124 0.0113 0.0009 0.0098 34 O23 2pz 0.1610 -0.1147 -0.1281 0.0727 0.0149 0.0392 -0.1419 35 O23 2pz -0.0360 0.1166 0.9340 0.0598 0.0850 0.1303 0.3514 36 N1 1s 0.0302 0.0689 1.7080 1.2056 -0.0268 -0.0010 0.0080 37 N1 2px -0.0052 0.0082 0.0825 0.0327 0.0088 0.0010 0.0000 38 N1 2px 0.0020 -0.0152 -0.0220 0.1852 0.0242 -0.0224 0.0615 39 N1 2py 0.0061 0.0157 0.1432 0.1121 0.0153 0.0089 -0.0001 40 N1 2py 0.0263 -0.0171 -0.0423 -0.1007 0.0429 0.0202 0.1065 41 N1 2pz -0.0003 0.0176 0.1139 0.0842 0.0104 0.0056 0.0020 42 N1 2pz 0.0354 0.0255 -0.0499 0.0820 0.0195 0.0377 0.0575 43 N2 1s 0.0687 0.0521 0.8340 -1.2308 -0.0134 0.0017 0.0040 44 N2 2px -0.0144 -0.0111 -0.0807 0.1158 -0.0086 0.0086 0.0000 45 N2 2px 0.0293 0.0173 0.0233 0.0050 -0.0244 0.0075 -0.0615 46 N2 2pz 0.0070 0.0102 0.0555 -0.0857 0.0050 -0.0059 0.0010 47 N2 2pz -0.0433 0.0068 -0.0254 -0.0811 0.0088 -0.0382 0.0288 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1133 -0.7852 -0.7741 0.0000 0.0000 -0.1377 -0.0346 -0.0011 0.0110 0.0836 Occ. No. 2.0000 2.0000 2.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.1581 0.0198 -0.0019 -0.0009 -0.0024 -0.0025 -0.0010 -0.0028 0.0000 0.0141 2 FE 2py 1.0484 0.1415 -0.0134 -0.0070 -0.0172 -0.0184 -0.0073 -0.0205 -0.0002 0.1031 3 FE 2py 0.5514 0.0655 -0.0392 0.0081 0.0062 -0.0127 -0.0320 0.0298 -0.0005 0.0981 4 FE 2py 0.0000 -0.1759 -0.1255 0.0458 0.0777 0.1941 0.6193 -0.6427 0.0108 -2.3788 5 FE 2py -0.0014 -0.2246 0.3766 -0.0615 -0.0799 4.1385 2.3646 -2.0335 0.0173 -0.8670 6 FE 3d2- 0.0013 0.0622 0.1065 -0.3977 1.2057 -0.0079 -0.0853 -0.0161 -0.0002 -0.0025 7 FE 3d2- 0.0003 0.0179 0.1012 -0.1196 0.3083 0.0193 -0.0293 -0.0085 -0.0001 -0.0028 8 FE 3d2- 0.0024 0.0682 -0.0048 0.0042 -0.0310 -0.4693 -0.2281 0.3575 -0.0012 0.3098 9 FE 3d1- 0.0013 0.0397 0.1295 1.2077 0.4136 -0.0472 0.0497 -0.0065 0.0001 0.0078 10 FE 3d1- 0.0017 -0.0042 0.1324 0.3197 0.0930 -0.0021 0.0418 -0.0009 0.0002 0.0008 11 FE 3d1- 0.0030 -0.1457 0.4131 -0.1305 -0.1503 -0.6855 -0.5170 0.2189 -0.0037 -0.0766 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- 0.0005 -0.0029 -0.0007 0.0001 0.0010 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0006 0.0001 -0.0003 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0067 0.6891 0.4161 -0.0643 -0.1684 0.1012 -0.0777 0.1560 -0.0014 0.0915 16 O23 2pz -0.0066 0.5979 0.2861 -0.0617 -0.1644 0.1266 -0.0821 0.2156 -0.0018 0.2461 17 O23 2pz -0.0017 -0.0864 0.3569 -0.0833 -0.0950 0.9622 1.2718 -1.7795 0.0189 -4.2577 18 N1 1s 0.0026 -0.0934 0.1743 -0.0216 -0.0282 -0.0203 0.0102 -0.0212 0.0000 0.0361 19 N1 2px -0.0019 0.2426 -0.4316 0.0561 0.0849 -0.0924 0.2497 0.0960 -0.4468 0.1044 20 N1 2px -0.0027 0.2004 -0.4109 0.0779 0.1063 -0.2808 0.8103 0.2365 -1.4968 0.1923 21 N1 2py -0.0031 0.4014 -0.7450 0.1082 0.1416 0.0056 -0.0748 0.4143 0.2551 -0.1952 22 N1 2py -0.0050 0.5141 -0.9163 0.1802 0.2408 -0.3029 -0.1358 1.2162 0.8577 -1.2960 23 N1 2pz -0.0027 0.3423 -0.6139 0.0927 0.1114 -0.0219 -0.2908 -0.3338 0.0018 0.1299 24 N1 2pz -0.0037 0.3864 -0.7526 0.1544 0.2000 -0.1610 -0.7755 -1.1046 0.0080 0.3259 25 N2 2py 0.0001 -0.0093 0.0011 0.0055 -0.0027 0.0823 -0.2513 0.1183 -0.2593 -0.1889 26 N2 2py -0.0003 0.0839 -0.1026 0.0226 0.0284 0.0897 -0.7623 0.3842 -0.8682 -0.8182 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.1351 0.2644 0.3408 0.7400 0.9701 1.2040 1.2523 1.2808 1.2980 1.4838 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0221 0.0092 0.0333 -0.0262 -0.0058 -0.0047 0.0000 -0.0025 0.0042 0.0061 2 FE 2py 0.1625 0.0680 0.2460 -0.1970 -0.0442 -0.0362 0.0003 -0.0194 0.0322 0.0479 3 FE 2py 0.1004 0.0820 0.2183 0.1119 0.0060 0.0806 -0.0004 0.0278 -0.0600 -0.1886 4 FE 2py -1.6587 -1.6355 -4.5224 -0.8310 0.4875 -0.4685 0.0004 -0.0281 0.2160 2.7816 5 FE 2py 2.5186 -0.8840 -1.8428 1.2160 -0.0860 0.3756 0.0062 -0.5570 0.4620 -0.2139 6 FE 3d2- 0.0586 -0.1370 0.0163 0.1373 -0.7326 -0.3252 -0.0011 0.1415 0.0589 0.1268 7 FE 3d2- 0.0085 -0.1731 -0.0006 -0.4788 1.6344 0.7306 0.0021 -0.3170 -0.2473 -0.6021 8 FE 3d2- -1.0662 4.9999 0.3374 -0.0701 -2.0212 0.0848 -0.0138 1.9704 0.1363 -0.5551 9 FE 3d1- 0.0824 0.1153 -0.0066 0.2361 0.3483 -0.7231 0.0007 -0.1411 0.0170 0.0729 10 FE 3d1- -0.0502 0.0706 -0.0932 -0.8089 -0.7949 1.6845 -0.0028 0.4322 -0.1504 -0.5740 11 FE 3d1- -0.0750 -3.0792 4.6711 1.6253 1.3106 -0.5808 0.0113 -1.7067 -0.2870 -1.4631 12 FE 4f3- 0.0017 -0.0023 0.0005 0.0010 0.0008 -0.0002 0.0050 -0.0013 -0.0009 -0.0008 13 FE 4f2- 0.0021 0.0017 0.0066 0.0019 -0.0003 0.0050 -0.0003 -0.0012 -0.0016 -0.0297 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0023 0.0090 0.0000 0.0022 0.0020 -0.0029 15 O23 2pz -0.2085 -0.1403 -0.2765 0.1075 -0.1431 -0.3542 -0.0018 0.1289 -0.2427 -1.4097 16 O23 2pz -0.4902 -0.3732 -0.8896 0.0883 0.0659 -0.3985 0.0035 -0.2842 0.5747 2.9533 17 O23 2pz 1.9315 -3.7954 -0.5448 0.9466 1.3017 -0.0510 0.0053 -1.1758 -0.9150 -0.7775 18 N1 1s 0.1605 -0.0086 -0.1367 -0.2187 0.0001 -0.0441 -0.0003 0.0215 -0.0278 0.0177 19 N1 2px -0.0371 -0.1409 -0.0105 0.7144 0.2688 0.3075 -1.4096 1.0247 -0.1349 0.0674 20 N1 2px -0.6131 -2.3908 0.4050 -0.7322 0.5923 -0.1745 1.0088 -1.3499 0.0081 0.3038 21 N1 2py 0.0334 -0.0334 -0.1208 0.8587 0.1430 0.5367 0.8134 0.1605 1.2298 -0.2714 22 N1 2py -0.6687 -0.4886 0.0782 -1.9464 0.2549 -0.0620 -0.5826 0.0468 -1.3858 0.2327 23 N1 2pz -0.1702 0.1602 -0.1792 0.8633 -0.2441 0.5410 0.0047 -1.1230 -1.0739 0.0378 24 N1 2pz -1.8875 1.6845 -1.4626 -1.7832 -0.2497 -0.1514 -0.0086 1.5773 0.8621 0.6507 25 N2 2py 0.0480 0.1055 -0.0514 -0.1889 -0.1609 0.0035 -0.8010 -0.8247 0.7405 -0.1945 26 N2 2py 0.1944 1.8268 -0.3118 -0.3394 -0.3858 0.1191 0.5656 1.2048 -0.7060 -0.1465 Orbital 21 22 23 24 25 26 Energy 2.3577 5.0830 5.0885 5.1025 5.6046 40.2987 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.2336 -0.0019 -0.0011 0.0028 -0.0014 1.7593 2 FE 2py -1.8818 -0.0176 -0.0105 0.0260 -0.0145 1.1288 3 FE 2py 2.3481 0.0267 0.0187 -0.0536 0.0065 -0.6053 4 FE 2py -2.8349 -0.0758 -0.0435 0.3225 0.4773 0.5189 5 FE 2py -0.8330 -0.0015 -0.0166 -0.0215 0.4401 0.1409 6 FE 3d2- 0.0095 0.0000 0.0007 0.0069 0.0019 -0.0002 7 FE 3d2- -0.0256 0.0000 -0.0038 -0.0354 0.0192 0.0010 8 FE 3d2- 0.6553 -0.0024 0.0126 -0.0660 -0.2126 -0.1178 9 FE 3d1- -0.0242 -0.0068 -0.0047 0.0104 -0.0029 0.0033 10 FE 3d1- 0.1076 0.0155 0.0099 -0.0528 0.0572 -0.0175 11 FE 3d1- 1.1145 0.0509 0.0198 -0.1554 -0.9858 -0.2073 12 FE 4f3- -0.0009 -0.8106 1.1576 -0.0545 0.0046 0.0000 13 FE 4f2- 0.0086 0.2801 0.2601 1.3617 0.0454 0.0016 14 FE 4f1- 0.0135 -1.1245 -0.7697 0.3779 0.0337 0.0020 15 O23 2pz -0.0545 -0.0076 -0.0089 -0.0583 -0.0220 0.0019 16 O23 2pz -0.3345 -0.0070 0.0072 0.2126 0.1240 0.0683 17 O23 2pz -1.3210 0.0022 -0.0255 -0.0294 0.1199 0.2282 18 N1 1s 0.0003 0.0265 0.0068 -0.0686 2.1176 -0.0025 19 N1 2px -0.1180 0.0003 0.0093 -0.0048 0.1135 0.0091 20 N1 2px -0.0661 0.0060 -0.0271 0.0417 -0.1011 0.0209 21 N1 2py -0.1326 0.0093 0.0001 -0.0181 0.1645 0.0117 22 N1 2py 0.0565 -0.0222 0.0026 0.0443 0.0684 0.0022 23 N1 2pz -0.1304 0.0011 -0.0014 -0.0105 0.1476 0.0100 24 N1 2pz -0.2942 -0.0214 0.0013 0.0925 0.1410 0.0659 25 N2 2py 0.0359 -0.0032 0.0027 -0.0056 -0.0160 -0.0021 26 N2 2py 0.0856 0.0071 -0.0082 -0.0115 0.1216 -0.0170 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4884 0.4824 0.9604 1.8297 3.6560 0.1253 0.0626 2px 4.2707 0.0000 0.0000 1.5290 3.6496 1.1547 2.4110 2pz 4.7725 0.0000 0.0000 1.6526 3.3188 2.4520 1.2250 3d0 2.9628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2767 0.0000 0.0000 1.9197 3.2569 3.5980 -0.0346 3d2- 2.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7507 0.4824 0.9604 6.9311 13.8813 7.3300 3.6641 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00381611 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00268228 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.35032114 0.00000000 0.00000000 -214.34785302 0.00000000 -452.77630861 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.30419214 0.00000000 0.00000000 -30.31008144 0.00000000 4.02148975 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.21175968 0.00000000 0.00000000 119.21546186 0.00000000 -238.42722153 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.15989630 0.00000000 0.00000000 -17.16873024 0.00000000 34.32862654 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.94054692 -0.11127993 0.79171436 0.20865087 0.39053746 0.26773872 symmetry species 2 1.00000000 0.00000000 1.00000000 symmetry species 3 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 symmetry species 4 1.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0007 0.0074 0.0094 0.0062 0.0103 0.0010 0.0005 2px 0.0012 0.0000 0.0000 0.0090 0.0185 0.0144 0.0237 2pz -0.0056 0.0000 0.0000 0.0345 0.0540 0.0209 0.0155 3d0 1.2627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.8058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.7763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0012 0.0000 0.0000 0.0102 0.0154 0.0364 0.0005 3d2- 1.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.9190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 8.7122 0.0074 0.0094 0.0598 0.0982 0.0727 0.0403 Total electronic charge= 9.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4886 0.4816 0.9585 1.8294 3.6553 0.1253 0.0626 2px 4.2711 0.0000 0.0000 1.5279 3.6601 1.1551 2.4111 2pz 4.7722 0.0000 0.0000 1.6526 3.3188 2.4527 1.2255 3d0 1.9690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.6674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.8113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2767 0.0000 0.0000 1.9197 3.2600 3.5977 -0.0346 3d2- 2.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7404 0.4816 0.9585 6.9297 13.8942 7.3309 3.6646 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.01759172 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.01645788 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.56649979 0.00000000 0.00000000 -214.53158152 0.00000000 -452.44916221 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.52037080 0.00000000 0.00000000 -30.49380994 0.00000000 4.34863616 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.92387207 0.00000000 0.00000000 118.97624948 0.00000000 -237.90012155 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.44778391 0.00000000 0.00000000 -17.40794262 0.00000000 34.85572653 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.07869084 0.23012849 0.94251753 -0.13978366 0.03491575 0.97879162 symmetry species 2 1.00000000 0.00000000 1.00000000 symmetry species 3 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 symmetry species 4 1.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0008 0.0074 0.0126 0.0068 0.0124 0.0010 0.0006 2px 0.0014 0.0000 0.0000 0.0088 0.0124 0.0125 0.0285 2pz -0.0054 0.0000 0.0000 0.0345 0.0540 0.0231 0.0137 3d0 1.9219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.5032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.4186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0012 0.0000 0.0000 0.0102 0.0118 0.0377 0.0005 3d2- 1.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.9190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 8.7114 0.0074 0.0126 0.0603 0.0906 0.0744 0.0433 Total electronic charge= 9.000000 Mulliken population Analysis for root number: 3 ----------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4886 0.4877 0.9615 1.8360 3.6586 0.1255 0.0628 2px 4.2713 0.0000 0.0000 1.5356 3.6497 1.1556 2.4239 2pz 4.7722 0.0000 0.0000 1.6526 3.3188 2.4557 1.2314 3d0 1.9690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.4483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2767 0.0000 0.0000 1.9197 3.2594 3.6036 -0.0346 3d2- 2.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.6963 0.4877 0.9615 6.9439 13.8865 7.3404 3.6836 Total electronic charge= 63.000000 Expectation values of various properties for root number: 3 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00952132 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00838749 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.15937917 0.00000000 0.00000000 -214.44705612 0.00000000 -453.12353532 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.11325018 0.00000000 0.00000000 -30.40928454 0.00000000 3.67426304 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.62591655 0.00000000 0.00000000 119.69440113 0.00000000 -238.32031768 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.74573943 0.00000000 0.00000000 -16.68979097 0.00000000 34.43553040 Spin density matrix for root number: 3 -------------------------------------- symmetry species 1 0.98076223 -0.11884856 0.26576811 -0.06886721 -0.42545322 0.75346966 symmetry species 2 1.00000000 0.00000000 1.00000000 symmetry species 3 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 symmetry species 4 1.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 3 --------------------------------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s -0.0008 0.0015 0.0127 0.0011 0.0112 0.0010 0.0004 2px 0.0006 0.0000 0.0000 0.0009 0.0193 0.0132 0.0214 2pz -0.0055 0.0000 0.0000 0.0345 0.0540 0.0244 0.0075 3d0 1.7726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 1.5939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 1.5044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0012 0.0000 0.0000 0.0102 0.0182 0.0304 0.0005 3d2- 1.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 1.9190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 8.7378 0.0015 0.0127 0.0467 0.1026 0.0689 0.0298 Total electronic charge= 9.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.41 0.00 - Input processing : 0.40 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.01 0.00 2) Wave function optimization : 801.77 0.93 - transformation section : 785.27 0.91 . AO=>MO integral transformation : 276.49 0.32 . Fock-matrix generation : 221.91 0.26 - CI optimization : 1.33 0.00 . construct Hdiag : 0.04 0.00 . construct Hsel : 0.03 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.00 0.00 . density matrix generation : 0.86 0.00 - orbital optimization : 15.09 0.02 3) Output section : 56.17 0.07 - Create/update the file RELAX : 50.61 0.06 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 5.56 0.01 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 858.35 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 180.57 14.00 2527.98 17.00 3069.70 15 JOBIPH 718.50 91.00 564.52 344.00 3645.79 20 JOBOLD 78.29 27.00 78.23 0.00 0.00 27 TEMP02 290.88 168.00 1809.94 63.00 678.73 32 RELAX 132.09 1.00 0.43 21.00 138.59 33 COMFILE 2842.51 14.00 2836.73 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 19211.00 4917776.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19530.00 4925684.72 445.00 7532.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Mon Feb 3 15:51:32 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link INPORB /work1/yannick/Fer/C2V/92-/molcas/92-.Pt2Orb Existing link JOBOLD 92-.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fer/C2V/92-/molcas/92-.OneInt Making symbolic link JOBIPH /work1/yannick/Fer/C2V/92-/molcas/92-.JobIph Making symbolic link JOBMIX /work1/yannick/Fer/C2V/92-/molcas/92-.JobMix Making symbolic link PT2ORB /work1/yannick/Fer/C2V/92-/molcas/92-.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fer/C2V/92-/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fer/C2V/92-/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fer/C2V/92-/molcas/92-.ComFile Making symbolic link ORDINT /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fer/C2V/92-/molcas/92-.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fer/C2V/92-/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fer/C2V/92-/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fer/C2V/92-/molcas/92-.molcas_info Existing file returncode --- Start Module: caspt2 at Mon Feb 3 15:51:33 CET 2003 Input File: yannick.temp_interpret.15674 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Mon Feb 3 2003 at 15:51:33 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Feb 3 14:32:55 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE 0.00000 0.00000 2.37387 2 H1 4.90006 0.00000 0.00000 3 H2 -2.45003 -4.24357 0.00000 4 O1 2.97462 0.00000 0.00000 5 O23 -1.48740 -2.57607 0.00000 6 N1 1.68809 2.92378 4.79990 7 N2 -3.37618 0.00000 4.79990 8 H2 -2.45003 4.24357 0.00000 9 O23 -1.48740 2.57607 0.00000 10 N1 1.68809 -2.92378 4.79990 11 FE 0.00000 0.00000 -2.37387 12 N1 1.68809 2.92378 -4.79990 13 N2 -3.37618 0.00000 -4.79990 14 N1 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 131 Spin quantum number 4.5 State symmetry 3 Number of configuration state fnc. 3 Number of root(s) available 3 This is a MULTISTATE CASSCF reference Number of CI roots used 3 These are: 1 2 3 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 3 4 Frozen orbitals 0 0 0 0 Inactive orbitals 10 6 7 3 Active orbitals 3 2 3 2 Secondary orbitals 45 28 37 21 Deleted orbitals 0 0 0 0 Number of basis functions 58 36 47 26 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 475000 Total, for PRPCTL : 1301179 ---------------------------------------------------------------------------- ---- Available workspace now: 33552686 Approximate needs (provisional guess only): Needed for POLY3: 337890 MKRHS: 452850 SIGMA: 799688 PRPCTL: 1301179 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6854 -3.1204 -3.1171 -1.5518 -1.5352 -0.9678 -0.9074 -0.8240 -0.7963 -0.7467 1 FE 1s 0.6130 -0.0005 0.0000 -0.0392 0.0026 -0.0816 -0.0013 -0.0530 -0.0002 0.0000 2 FE 1s 1.0868 -0.0017 -0.0001 -0.0817 0.0055 -0.1755 -0.0027 -0.0957 -0.0004 -0.0001 3 FE 1s 0.7213 0.0011 0.0001 -0.0660 0.0043 -0.1432 -0.0023 -0.1649 -0.0006 0.0000 4 FE 1s 0.0237 0.0030 0.0002 0.1718 -0.0119 0.2439 0.0049 0.0380 0.0003 -0.0009 5 FE 1s -0.0081 -0.0026 -0.0002 -0.0134 0.0012 -0.0569 -0.0014 0.0255 0.0001 0.0006 6 FE 1s 0.0007 -0.0001 0.0000 -0.0040 0.0003 0.0120 0.0002 0.0472 0.0002 -0.0001 7 FE 2px 0.0000 -0.0008 0.1579 -0.0006 -0.0090 -0.0001 0.0129 0.0000 -0.0116 0.0044 8 FE 2px 0.0001 -0.0055 1.0473 -0.0041 -0.0629 -0.0010 0.0921 -0.0001 -0.0832 0.0315 9 FE 2px 0.0000 -0.0028 0.5511 -0.0013 -0.0196 -0.0005 0.0316 0.0003 -0.0662 0.0487 10 FE 2px 0.0001 -0.0003 0.0052 0.0031 0.0466 0.0013 -0.0744 -0.0002 0.1084 -0.0589 11 FE 2px 0.0001 0.0000 0.0003 -0.0002 -0.0027 0.0001 -0.0053 -0.0006 0.2237 -0.2116 12 FE 2pz 0.0000 -0.1572 -0.0008 0.0099 -0.0007 0.0152 0.0002 -0.0169 0.0000 0.0001 13 FE 2pz 0.0002 -1.0423 -0.0053 0.0689 -0.0046 0.1081 0.0014 -0.1205 -0.0001 0.0005 14 FE 2pz 0.0010 -0.5538 -0.0030 0.0272 -0.0017 0.0305 0.0000 -0.1051 0.0000 0.0003 15 FE 2pz -0.0009 -0.0056 0.0003 -0.0643 0.0042 -0.0416 -0.0003 0.2934 0.0002 -0.0012 16 FE 2pz 0.0010 0.0026 0.0001 0.0105 -0.0008 0.0441 0.0013 0.1799 0.0001 -0.0006 17 FE 3d0 0.0015 0.0018 0.0000 0.0040 -0.0001 0.0496 0.0001 -0.0089 -0.0017 -0.0002 18 FE 3d0 0.0016 0.0047 0.0000 0.0057 -0.0003 0.0347 0.0003 0.0126 -0.0007 0.0000 19 FE 3d0 0.0002 -0.0080 -0.0005 0.0110 -0.0005 0.0006 0.0002 0.0268 0.0005 0.0006 20 FE 3d1+ 0.0000 -0.0001 0.0015 -0.0020 -0.0328 -0.0012 0.1238 -0.0007 0.0536 -0.0800 21 FE 3d1+ -0.0001 0.0001 0.0009 -0.0019 -0.0299 -0.0006 0.0612 -0.0003 0.0660 -0.0874 22 FE 3d1+ 0.0001 0.0001 0.0016 -0.0002 0.0009 -0.0009 0.0278 -0.0006 0.1467 -0.1422 23 FE 3d2+ 0.0000 0.0001 -0.0009 0.0014 0.0220 0.0011 -0.0482 0.0003 -0.0955 -0.0359 24 FE 3d2+ 0.0007 -0.0001 -0.0005 0.0008 0.0176 -0.0004 -0.0193 -0.0006 -0.0843 -0.0110 25 FE 3d2+ -0.0002 0.0000 0.0014 0.0004 0.0075 0.0006 -0.0472 0.0004 -0.1740 0.1473 26 FE 4f0 -0.0003 -0.0010 0.0000 0.0010 -0.0001 -0.0001 0.0001 -0.0009 0.0010 -0.0007 27 FE 4f1+ 0.0000 -0.0001 0.0011 0.0000 0.0010 0.0000 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 -0.0001 -0.0017 0.0001 0.0023 0.0009 0.0011 0.0038 29 FE 4f3+ -0.0001 0.0004 0.0004 0.0013 -0.0001 0.0007 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0002 0.0005 -0.0001 0.0727 0.0951 -0.1296 0.1894 0.0252 0.0095 0.0408 31 H1 1s -0.0005 0.0008 -0.0005 0.0010 0.0121 -0.0501 0.0808 0.0488 0.0931 -0.0522 32 H2 1s 0.0005 0.0009 0.0001 0.1263 -0.1081 -0.2515 -0.1938 0.0513 -0.0095 -0.0409 33 H2 1s -0.0011 0.0013 0.0005 0.0001 -0.0123 -0.0960 -0.0821 0.0983 -0.0926 0.0526 34 O1 1s -0.0005 -0.0030 -0.0036 -0.2741 -0.3441 -0.0082 0.0564 0.0265 0.0283 0.0101 35 O1 1s -0.0001 0.0041 0.0061 0.3154 0.4047 0.0209 -0.1002 -0.0305 0.0113 -0.1009 36 O1 2px -0.0005 -0.0031 -0.0036 0.0163 0.0315 -0.2700 0.3943 0.0615 0.0307 0.0735 37 O1 2px -0.0002 -0.0040 -0.0023 0.0064 0.0052 -0.2170 0.3283 0.0259 -0.0077 0.0884 38 O1 2px 0.0017 -0.0003 -0.0002 0.0237 0.0115 -0.0159 0.0628 -0.0262 -0.1072 0.1010 39 O23 1s -0.0012 -0.0062 0.0038 -0.4772 0.3925 -0.0135 -0.0561 0.0533 -0.0281 -0.0099 40 O23 1s -0.0001 0.0077 -0.0054 0.5485 -0.4613 0.0377 0.1006 -0.0617 -0.0123 0.1001 41 O23 2px 0.0006 0.0033 -0.0008 -0.0130 0.0226 0.2626 0.0997 -0.0623 0.4299 0.6021 42 O23 2px 0.0003 0.0037 0.0017 -0.0057 0.0047 0.2114 0.0900 -0.0269 0.3216 0.5321 43 O23 2px -0.0018 0.0004 0.0001 -0.0224 0.0094 0.0146 0.0131 0.0270 -0.2010 0.3297 44 O23 2py 0.0009 0.0055 -0.0037 -0.0230 0.0263 0.4536 0.4086 -0.1085 -0.2127 -0.2621 45 O23 2py 0.0004 0.0065 -0.0031 -0.0100 0.0043 0.3653 0.3369 -0.0469 -0.1945 -0.2043 46 O23 2py -0.0028 0.0005 -0.0004 -0.0387 0.0133 0.0255 0.0648 0.0456 -0.0070 -0.0734 47 N1 1s 0.0020 -0.0023 0.0016 0.0040 -0.0011 0.0262 0.0069 0.1517 0.0870 -0.0718 48 N1 2px 0.0001 0.0018 -0.0008 -0.0060 0.0018 -0.0595 -0.0168 -0.3633 -0.2146 0.1716 49 N1 2px -0.0009 0.0011 -0.0033 -0.0046 -0.0137 -0.0429 -0.0028 -0.2986 -0.3458 0.2900 50 N1 2py 0.0002 0.0031 -0.0018 -0.0106 0.0011 -0.1029 -0.0277 -0.6288 -0.3836 0.3157 51 N1 2py -0.0015 0.0019 -0.0013 -0.0065 0.0046 -0.0742 -0.0358 -0.5172 -0.4029 0.3179 52 N1 2pz 0.0002 0.0024 -0.0015 -0.0094 0.0010 -0.0846 -0.0215 -0.5025 -0.3196 0.2528 53 N1 2pz -0.0020 0.0066 -0.0015 -0.0059 -0.0001 -0.0827 -0.0265 -0.6234 -0.3392 0.2929 54 N2 1s 0.0010 -0.0012 -0.0016 0.0021 0.0007 0.0132 -0.0059 0.0763 -0.0866 0.0714 55 N2 2px -0.0002 -0.0018 -0.0021 0.0062 0.0006 0.0601 -0.0280 0.3652 -0.4374 0.3575 56 N2 2px 0.0007 -0.0011 -0.0027 0.0037 -0.0036 0.0438 -0.0293 0.3015 -0.5207 0.4192 57 N2 2pz 0.0001 0.0012 0.0015 -0.0048 0.0000 -0.0427 0.0184 -0.2527 0.3180 -0.2516 58 N2 2pz -0.0009 0.0033 0.0019 -0.0031 0.0006 -0.0422 0.0230 -0.3134 0.3373 -0.2917 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0311 -0.9788 -0.7836 -0.1868 -0.1547 -0.1420 -0.0889 -0.0701 -0.0402 -0.0109 1 FE 1s 0.0003 0.0003 0.0020 -0.0349 0.0001 0.0158 -0.0535 -0.0003 0.0002 0.0029 2 FE 1s 0.0007 0.0008 0.0035 -0.0827 0.0001 0.0268 -0.1226 -0.0006 0.0004 0.0084 3 FE 1s 0.0001 0.0002 0.0065 -0.0566 0.0003 0.0649 -0.1085 -0.0006 0.0003 -0.0022 4 FE 1s -0.0009 -0.0030 -0.0619 0.5338 -0.0010 -0.1129 1.0408 0.0034 -0.0016 -1.0626 5 FE 1s 0.0002 0.0010 0.0110 0.0441 0.0020 0.7965 2.6150 0.0129 -0.0060 -0.3567 6 FE 1s 0.0000 0.0000 0.0032 0.9468 0.0010 -0.4363 -1.7740 -0.0073 0.0027 0.3797 7 FE 2px 0.0010 -0.0023 0.0000 0.0000 0.0055 0.0000 0.0000 0.0048 0.0016 -0.0001 8 FE 2px 0.0073 -0.0169 0.0001 -0.0002 0.0403 -0.0001 -0.0003 0.0352 0.0119 -0.0009 9 FE 2px 0.0042 0.0110 0.0000 0.0000 -0.0188 0.0002 -0.0002 0.0268 0.0142 -0.0003 10 FE 2px -0.0210 -0.0075 -0.0001 -0.0001 0.5449 -0.0040 0.0060 -1.0379 0.1476 0.0067 11 FE 2px -0.0084 -0.0764 -0.0003 0.0021 -1.9006 0.0103 -0.0098 1.4318 -0.7811 -0.0233 12 FE 2pz 0.0000 0.0000 -0.0019 0.0003 0.0000 -0.0052 0.0031 0.0000 0.0000 -0.0091 13 FE 2pz -0.0001 -0.0001 -0.0137 0.0017 -0.0003 -0.0380 0.0224 0.0000 0.0001 -0.0666 14 FE 2pz 0.0000 -0.0002 -0.0036 0.0461 0.0001 0.0208 0.0709 0.0004 -0.0001 -0.0269 15 FE 2pz 0.0001 0.0006 0.0327 -0.4254 -0.0017 -0.4631 -0.7043 -0.0019 0.0017 1.0332 16 FE 2pz -0.0001 -0.0001 -0.0150 0.4309 0.0102 2.3322 0.5333 -0.0028 -0.0058 -3.0022 17 FE 3d0 -0.0046 -0.0015 -1.1971 -0.0210 -0.0002 -0.0309 -0.0293 -0.0002 -0.0006 -0.1236 18 FE 3d0 -0.0006 -0.0002 -0.3996 -0.0187 -0.0001 -0.0039 -0.0331 -0.0003 -0.0004 -0.1294 19 FE 3d0 0.0002 0.0000 -0.0365 0.0892 -0.0011 -0.3706 0.3524 0.0035 0.0025 1.4430 20 FE 3d1+ -0.4528 1.1589 0.0000 0.0002 0.0093 -0.0002 0.0005 -0.0458 0.0960 -0.0008 21 FE 3d1+ -0.1483 0.3580 0.0002 0.0001 -0.0332 0.0001 -0.0001 0.0425 0.0323 -0.0005 22 FE 3d1+ -0.0117 -0.0992 0.0001 -0.0007 0.2573 -0.0009 -0.0006 0.1901 -0.0995 0.0077 23 FE 3d2+ -1.1457 -0.4787 0.0042 -0.0002 0.0268 0.0002 -0.0004 0.0646 0.0478 -0.0004 24 FE 3d2+ -0.3582 -0.1426 0.0020 -0.0001 0.0182 0.0000 0.0001 -0.0332 0.0522 -0.0006 25 FE 3d2+ 0.0142 0.1275 0.0003 0.0000 -0.0869 0.0009 -0.0035 0.9284 -0.3976 0.0102 26 FE 4f0 0.0001 -0.0002 0.0025 -0.0009 0.0001 0.0007 -0.0015 0.0006 0.0005 0.0041 27 FE 4f1+ 0.0007 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 -0.0004 0.0003 28 FE 4f2+ -0.0004 -0.0008 0.0001 0.0001 0.0000 -0.0003 0.0000 -0.0010 -0.0026 -0.0006 29 FE 4f3+ 0.0000 0.0000 0.0002 -0.0004 0.0000 0.0010 -0.0005 -0.0004 -0.0004 0.0014 30 H1 1s 0.0022 -0.0367 -0.0210 0.0148 -0.0043 -0.0217 0.0418 -0.0371 0.0453 -0.0002 31 H1 1s -0.0044 -0.0647 -0.0066 -0.0614 -0.0757 0.0314 -0.1817 0.3691 -0.2500 -0.1095 32 H2 1s -0.0024 0.0367 -0.0418 0.0294 0.0038 -0.0433 0.0827 0.0374 -0.0449 0.0003 33 H2 1s 0.0043 0.0650 -0.0130 -0.1234 0.0753 0.0617 -0.3593 -0.3740 0.2525 -0.2145 34 O1 1s -0.0118 -0.0625 -0.0067 0.0399 -0.0384 -0.0391 0.0600 -0.0487 0.0333 -0.0269 35 O1 1s 0.0254 0.1027 0.0304 -0.1260 0.2063 0.1221 -0.2233 0.0391 -0.0287 0.0452 36 O1 2px -0.0048 -0.0782 -0.0292 -0.0266 0.0622 0.0225 -0.0312 0.1071 -0.1055 -0.0247 37 O1 2px -0.0077 -0.0911 -0.0395 0.0027 0.1210 0.0503 0.0098 0.0704 -0.1467 -0.0064 38 O1 2px 0.0008 -0.0015 -0.0178 0.2488 0.4316 -0.1031 0.7380 -1.8620 1.3774 -0.0186 39 O23 1s 0.0116 0.0624 -0.0134 0.0793 0.0377 -0.0785 0.1190 0.0495 -0.0336 -0.0551 40 O23 1s -0.0251 -0.1019 0.0612 -0.2504 -0.2044 0.2464 -0.4452 -0.0425 0.0293 0.0927 41 O23 2px -0.1208 -0.0133 0.0289 0.0258 0.1081 -0.0228 0.0303 -0.0538 -0.1217 0.0242 42 O23 2px -0.1218 -0.0118 0.0395 -0.0034 0.0730 -0.0507 -0.0105 -0.0932 -0.1801 0.0060 43 O23 2px -0.0100 0.1018 0.0184 -0.2495 0.7508 0.0953 -0.7241 -0.3846 0.9626 0.0492 44 O23 2py 0.0648 -0.0826 0.0505 0.0453 0.0087 -0.0389 0.0519 0.1547 -0.0504 0.0447 45 O23 2py 0.0620 -0.0978 0.0684 -0.0056 0.0964 -0.0880 -0.0186 0.1341 -0.0636 0.0150 46 O23 2py 0.0069 -0.0595 0.0310 -0.4299 0.0672 0.1703 -1.2525 -1.9400 1.0353 0.0350 47 N1 1s -0.0010 -0.0190 0.0001 -0.0608 0.0210 -0.0318 -0.0726 0.0037 0.0119 -0.0222 48 N1 2px -0.0066 0.0586 0.0027 0.0402 -0.1094 -0.0390 0.0850 -0.1942 -0.2614 -0.0488 49 N1 2px 0.0222 0.1179 -0.0095 -0.0041 -0.0163 -0.2095 0.1430 -0.9542 -0.6226 0.0074 50 N1 2py 0.0197 0.0975 0.0045 0.0691 0.0412 -0.0685 0.1459 0.0942 0.2482 -0.0947 51 N1 2py 0.0155 0.1633 -0.0166 -0.0079 0.1733 -0.3628 0.2401 0.4774 0.6241 -0.0135 52 N1 2pz 0.0055 0.0825 -0.0147 0.0852 0.0124 0.1618 0.1513 -0.0975 -0.1190 0.3981 53 N1 2pz 0.0190 0.1350 0.0167 0.0523 0.0873 0.1545 0.1626 -0.3025 -0.3373 1.0079 54 N2 1s 0.0009 0.0191 0.0002 -0.0304 -0.0214 -0.0158 -0.0363 -0.0045 -0.0116 -0.0108 55 N2 2px 0.0136 0.1142 -0.0019 -0.0399 -0.0186 0.0395 -0.0841 -0.0173 0.0853 0.0568 56 N2 2px 0.0244 0.2012 0.0102 0.0044 0.1443 0.2083 -0.1381 -0.0674 0.2314 0.0181 57 N2 2pz -0.0053 -0.0827 -0.0079 0.0426 -0.0113 0.0814 0.0751 0.0990 0.1204 0.2009 58 N2 2pz -0.0187 -0.1354 0.0080 0.0262 -0.0865 0.0789 0.0795 0.3048 0.3406 0.5095 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0088 0.0054 0.0534 0.0582 0.1262 0.1500 0.1837 0.2125 0.2194 0.2881 1 FE 1s -0.0002 -0.0058 -0.0003 0.1767 0.0002 -0.0123 0.0194 -0.0001 0.0004 -0.0002 2 FE 1s -0.0003 0.0191 -0.0006 0.3488 0.0002 -0.0757 0.0308 -0.0002 0.0008 -0.0006 3 FE 1s -0.0004 -0.1390 -0.0006 0.6158 0.0014 0.1955 0.0981 0.0001 0.0011 -0.0006 4 FE 1s 0.0187 3.4549 -0.0030 -4.3598 -0.0226 -6.1495 1.4166 -0.0028 0.0008 0.0021 5 FE 1s -0.0007 -2.0411 -0.0023 3.3653 0.0081 1.9604 -0.9187 0.0005 -0.0031 0.0015 6 FE 1s -0.0034 0.0840 0.0016 -0.6086 0.0010 0.2896 0.2484 0.0002 0.0005 -0.0003 7 FE 2px -0.0099 0.0000 -0.0033 0.0000 -0.0277 0.0001 0.0000 0.0079 0.0008 0.0173 8 FE 2px -0.0725 0.0000 -0.0245 0.0003 -0.2034 0.0007 0.0002 0.0584 0.0055 0.1279 9 FE 2px -0.0256 0.0000 0.0101 0.0001 -0.1538 0.0004 0.0001 0.0539 0.0523 0.0814 10 FE 2px 0.5783 -0.0017 0.0440 -0.0017 2.4426 -0.0098 -0.0024 -0.8457 -1.1138 0.1179 11 FE 2px -2.0769 0.0021 -1.4629 -0.0042 0.0444 0.0032 -0.0002 0.0688 0.8205 -1.5209 12 FE 2pz 0.0001 0.0149 0.0000 0.0053 0.0001 0.0292 0.0021 0.0000 -0.0001 0.0001 13 FE 2pz 0.0009 0.1089 -0.0003 0.0391 0.0007 0.2143 0.0153 0.0000 -0.0008 0.0005 14 FE 2pz 0.0002 0.0048 -0.0001 0.0430 0.0005 0.1483 -0.0307 -0.0001 -0.0007 0.0004 15 FE 2pz -0.0131 -1.1674 0.0054 -0.9999 -0.0036 -0.4933 -0.8374 0.0011 0.0064 -0.0044 16 FE 2pz 0.0378 1.4674 -0.0059 0.4261 -0.0022 -0.5824 -0.0028 -0.0005 -0.0003 0.0004 17 FE 3d0 0.0017 -0.1012 0.0000 0.0486 -0.0001 -0.1059 0.1507 0.0003 0.0006 -0.0001 18 FE 3d0 0.0019 0.0100 -0.0001 -0.0815 -0.0003 -0.1162 0.2271 0.0002 0.0008 -0.0002 19 FE 3d0 -0.0210 -0.2635 0.0014 1.1444 -0.0010 1.2130 -4.3590 -0.0013 -0.0120 0.0011 20 FE 3d1+ -0.0416 -0.0002 -0.0174 -0.0005 -0.0714 0.0005 0.0000 -0.0657 0.0908 -0.0878 21 FE 3d1+ -0.0356 0.0000 -0.0267 -0.0004 0.0959 -0.0001 -0.0002 -0.1355 0.0636 -0.0741 22 FE 3d1+ 0.6454 0.0024 0.9372 0.0026 0.1018 -0.0015 -0.0013 2.0864 0.2791 1.4024 23 FE 3d2+ -0.0497 0.0001 -0.0389 0.0003 0.0391 0.0000 -0.0003 -0.1635 0.0376 0.0783 24 FE 3d2+ -0.0562 -0.0001 -0.0686 -0.0001 -0.0631 0.0002 0.0000 -0.1635 -0.0543 0.0496 25 FE 3d2+ 0.9027 0.0025 0.9857 0.0017 0.1967 -0.0005 0.0007 3.2136 -0.5242 -2.0339 26 FE 4f0 -0.0007 -0.0019 0.0003 0.0037 0.0008 -0.0019 -0.0010 0.0001 0.0001 0.0007 27 FE 4f1+ -0.0024 -0.0004 0.0034 -0.0008 -0.0013 0.0000 0.0003 0.0010 0.0056 0.0020 28 FE 4f2+ 0.0022 -0.0004 -0.0012 0.0000 0.0024 -0.0002 -0.0005 -0.0027 -0.0038 -0.0054 29 FE 4f3+ 0.0006 0.0020 -0.0001 0.0007 -0.0006 -0.0061 0.0020 -0.0008 0.0003 0.0004 30 H1 1s -0.0090 0.0718 0.0397 -0.0613 0.0148 0.0795 -0.0403 -0.0075 0.1756 -0.0227 31 H1 1s -0.1658 0.2182 0.0706 -0.4556 0.2338 0.8724 -0.1893 0.1960 2.3424 -0.7480 32 H2 1s 0.0091 0.1432 -0.0395 -0.1227 -0.0146 0.1582 -0.0797 0.0075 -0.1758 0.0229 33 H2 1s 0.1709 0.4273 -0.0675 -0.9092 -0.2286 1.7333 -0.3698 -0.1943 -2.3397 0.7450 34 O1 1s 0.0437 0.0216 0.0322 -0.0722 0.0512 0.0727 0.0251 -0.0218 0.0360 -0.0766 35 O1 1s -0.0972 -0.0528 -0.1089 0.2734 -0.5603 -0.6330 -0.0721 0.0664 -0.3363 1.1293 36 O1 2px 0.0160 -0.0837 -0.0707 -0.0643 0.0260 0.0158 0.0241 -0.0620 -0.2229 0.0492 37 O1 2px 0.0519 -0.1828 -0.1664 -0.0099 0.1005 -0.0004 -0.0390 -0.2331 -0.7189 0.0160 38 O1 2px 0.7217 0.8496 0.7482 0.4154 -0.4062 -1.3234 -0.3180 -0.5880 -2.0412 2.1271 39 O23 1s -0.0424 0.0435 -0.0320 -0.1444 -0.0504 0.1451 0.0504 0.0216 -0.0366 0.0769 40 O23 1s 0.0953 -0.1050 0.1078 0.5455 0.5556 -1.2682 -0.1471 -0.0670 0.3400 -1.1323 41 O23 2px -0.1280 0.0834 -0.1550 0.0643 -0.0167 -0.0168 -0.0236 0.2079 -0.1034 0.0810 42 O23 2px -0.1965 0.1821 -0.3275 0.0097 0.0601 -0.0023 0.0399 0.5405 -0.2934 0.0585 43 O23 2px 2.4032 -0.8558 3.0063 -0.4045 -1.0982 1.3166 0.3236 1.3759 -1.7495 1.1495 44 O23 2py 0.0913 0.1443 0.0076 0.1114 0.0393 -0.0286 -0.0410 -0.1911 -0.1953 0.0085 45 O23 2py 0.1736 0.3152 -0.0037 0.0175 0.0810 -0.0031 0.0696 -0.5805 -0.6562 -0.0183 46 O23 2py -0.5550 -1.4868 -0.8618 -0.7162 0.1807 2.2795 0.5556 -1.4695 -1.3394 1.7899 47 N1 1s -0.0176 0.1047 -0.0273 0.0753 -0.0624 0.0352 0.0370 0.0084 -0.0068 -0.0730 48 N1 2px 0.3690 -0.0800 -0.1524 -0.1168 -0.1635 -0.0374 -0.0730 -0.1379 0.1082 0.0296 49 N1 2px 1.0252 -0.2366 -0.7897 -0.4102 -0.6321 -0.3366 -0.9919 -1.8618 0.6887 0.9904 50 N1 2py 0.0229 -0.1385 -0.0561 -0.2028 0.1174 -0.0667 -0.1263 0.0985 -0.0779 -0.0975 51 N1 2py 0.3146 -0.4067 0.1554 -0.7113 1.2325 -0.5930 -1.7182 1.3288 -0.3658 -0.0401 52 N1 2pz -0.0965 -0.0397 0.2299 -0.2172 -0.0289 -0.0028 0.2858 -0.0579 -0.1000 -0.1410 53 N1 2pz -0.2967 -0.2562 0.8713 -1.3479 0.4170 -0.6465 2.4071 -0.7491 -0.3111 0.0839 54 N2 1s 0.0182 0.0524 0.0268 0.0377 0.0626 0.0172 0.0183 -0.0084 0.0066 0.0730 55 N2 2px 0.2027 0.0792 -0.1255 0.1167 0.0207 0.0382 0.0728 0.0166 -0.0129 -0.0703 56 N2 2px 0.7859 0.2335 -0.2636 0.4095 0.7600 0.3367 0.9891 0.2203 0.0292 0.4619 57 N2 2pz 0.0892 -0.0204 -0.2289 -0.1090 0.0295 -0.0013 0.1425 0.0577 0.1003 0.1415 58 N2 2pz 0.2799 -0.1301 -0.8669 -0.6752 -0.4161 -0.3201 1.2030 0.7498 0.3197 -0.0843 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3434 0.6520 0.7817 0.8313 0.9139 1.1561 1.1952 1.2351 1.2770 1 FE 1s 0.1213 0.0432 0.0000 0.0031 -0.0003 0.0001 -0.0131 0.0001 0.0002 2 FE 1s 0.2352 0.1826 0.0000 0.0719 -0.0008 0.0000 -0.0314 0.0002 0.0007 3 FE 1s 0.4873 -0.2408 0.0000 -0.2655 0.0003 0.0005 -0.0553 -0.0002 -0.0011 4 FE 1s -3.5703 2.3370 -0.0030 -0.0292 0.0002 -0.0067 1.8806 0.0047 0.0046 5 FE 1s -0.2379 -0.4374 0.0007 -0.0088 0.0004 -0.0014 0.4525 -0.0010 -0.0058 6 FE 1s 0.3078 -0.2151 0.0002 -0.0020 -0.0001 0.0009 -0.2445 0.0001 0.0017 7 FE 2px 0.0000 0.0000 -0.0275 0.0000 -0.0131 -0.0121 0.0000 -0.0148 0.0037 8 FE 2px 0.0002 -0.0002 -0.2072 0.0003 -0.0995 -0.0925 0.0002 -0.1140 0.0289 9 FE 2px -0.0001 0.0001 0.1261 -0.0001 0.0475 0.0956 -0.0001 0.0867 -0.0094 10 FE 2px 0.0039 -0.0004 -0.0830 0.0001 0.0961 -0.8553 -0.0001 0.0265 0.3487 11 FE 2px -0.0033 0.0009 0.6347 -0.0004 0.6104 0.4814 -0.0018 0.2924 -0.7129 12 FE 2pz -0.0186 0.0384 -0.0001 -0.0023 0.0000 0.0000 -0.0056 0.0000 0.0000 13 FE 2pz -0.1373 0.2883 -0.0004 -0.0176 0.0000 0.0001 -0.0437 0.0000 0.0000 14 FE 2pz -0.1867 -0.1359 0.0003 0.1221 0.0000 0.0000 0.0438 0.0000 0.0002 15 FE 2pz 2.6459 -0.0896 0.0004 -0.0840 -0.0003 0.0027 -0.9281 -0.0013 -0.0005 16 FE 2pz -0.3267 -0.5005 -0.0004 -0.7595 0.0006 -0.0004 0.1096 -0.0022 -0.0068 17 FE 3d0 0.0287 -0.2347 0.0012 0.8521 -0.0001 -0.0005 0.1060 -0.0001 -0.0009 18 FE 3d0 0.1656 0.3668 -0.0023 -1.5567 0.0011 0.0003 -0.1251 0.0002 0.0016 19 FE 3d0 -1.8667 -0.6522 0.0028 2.0340 -0.0015 0.0011 -0.2330 -0.0039 -0.0057 20 FE 3d1+ -0.0007 0.0003 0.3270 -0.0007 -0.4732 -0.5464 -0.0030 0.0413 -0.2036 21 FE 3d1+ -0.0002 -0.0007 -0.9809 0.0016 0.8313 1.2852 0.0061 -0.0764 0.4136 22 FE 3d1+ -0.0001 0.0011 1.0513 -0.0018 -0.7688 -0.2000 -0.0024 0.4905 -0.2146 23 FE 3d2+ 0.0003 0.0003 0.0492 -0.0011 -0.6434 0.4937 0.0027 0.1134 0.1688 24 FE 3d2+ 0.0002 0.0001 0.1700 0.0006 1.4377 -1.1409 -0.0062 -0.2526 -0.4068 25 FE 3d2+ -0.0028 -0.0005 -0.6116 -0.0007 -2.0317 0.6584 0.0042 0.7463 0.2287 26 FE 4f0 0.0068 -0.0047 0.0005 0.0112 0.0002 0.0005 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0003 0.0000 0.0040 -0.0001 -0.0030 0.0030 -0.0002 0.0000 -0.0068 28 FE 4f2+ 0.0003 0.0000 -0.0007 -0.0001 -0.0034 -0.0075 0.0001 -0.0058 0.0018 29 FE 4f3+ 0.0043 0.0003 -0.0002 -0.0014 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0278 0.0842 0.1700 -0.0889 0.0349 -0.4696 0.7700 0.0865 0.7234 31 H1 1s 1.4227 -0.3436 -0.1296 0.1204 0.2163 1.2454 -1.3835 -0.0750 -1.5044 32 H2 1s 0.0566 0.1679 -0.1704 -0.1771 -0.0343 0.4617 1.5339 -0.0830 -0.7311 33 H2 1s 2.8670 -0.6889 0.1315 0.2405 -0.2177 -1.2309 -2.7500 0.0683 1.5097 34 O1 1s -0.0311 -0.0128 0.0168 0.0120 -0.0007 -0.1756 0.0194 -0.0143 0.0249 35 O1 1s -0.0366 -0.0380 0.2501 -0.1185 0.0796 -0.0775 0.2217 -0.0097 0.3272 36 O1 2px -0.2456 0.0925 0.0798 -0.0408 -0.0650 0.0017 -0.2591 0.0571 -0.3698 37 O1 2px -0.7181 0.0382 0.1103 0.1000 0.0161 -0.5170 0.2326 -0.1382 0.2634 38 O1 2px -1.4270 0.2744 -0.0133 0.1302 -0.0565 -1.1065 0.7960 -0.1146 1.0536 39 O23 1s -0.0615 -0.0256 -0.0168 0.0239 0.0006 0.1752 0.0403 0.0144 -0.0243 40 O23 1s -0.0800 -0.0765 -0.2503 -0.2368 -0.0790 0.0742 0.4386 0.0103 -0.3299 41 O23 2px 0.2464 -0.0925 -0.2223 0.0410 0.2205 -0.0217 0.2551 0.0437 -0.1521 42 O23 2px 0.7220 -0.0387 0.3373 -0.1004 -0.2002 -0.1614 -0.2303 0.0298 0.0842 43 O23 2px 1.4379 -0.2757 -0.6496 -0.1303 -1.4733 -0.5264 -0.7892 0.0126 0.8883 44 O23 2py 0.4264 -0.1597 0.2210 0.0699 -0.2020 0.0113 0.4424 0.0420 -0.3398 45 O23 2py 1.2510 -0.0674 -0.0668 -0.1726 0.1342 -0.5017 -0.3996 -0.1779 0.2500 46 O23 2py 2.4899 -0.4762 0.3606 -0.2253 0.7851 -0.9640 -1.3736 -0.1424 0.7107 47 N1 1s -0.0279 0.1295 -0.1245 0.0433 -0.0479 -0.0188 -0.0025 -0.0128 0.0124 48 N1 2px -0.0925 -0.5735 0.0408 -0.1480 0.2395 0.0299 -0.0382 1.2810 -0.8165 49 N1 2px 0.0376 0.5030 -0.7927 0.3854 0.2607 0.0360 -0.1158 -1.2236 0.7307 50 N1 2py -0.1601 -0.9926 0.7051 -0.2575 0.1420 0.3712 -0.0594 -1.0385 0.0631 51 N1 2py 0.0643 0.8718 -0.7646 0.6656 -0.7123 -0.0857 -0.2031 0.8602 0.2412 52 N1 2pz -0.0803 -0.5052 0.4042 -0.2478 0.2051 0.2573 0.2250 0.5599 0.4860 53 N1 2pz 0.8024 1.4685 -0.8169 -0.0496 -0.1631 -0.1437 -0.0045 -0.5149 -0.1345 54 N2 1s -0.0138 0.0650 0.1244 0.0215 0.0480 0.0187 -0.0013 0.0129 -0.0122 55 N2 2px 0.0923 0.5744 0.6298 0.1478 0.2426 0.3356 0.0371 -0.2613 -0.3608 56 N2 2px -0.0362 -0.5051 -1.0583 -0.3830 -0.4852 -0.0573 0.1186 0.1363 0.5787 57 N2 2pz -0.0401 -0.2532 -0.4039 -0.1235 -0.2051 -0.2584 0.1112 -0.5642 -0.5002 58 N2 2pz 0.3994 0.7353 0.8147 -0.0262 0.1629 0.1437 -0.0037 0.5222 0.1530 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1168 -1.5336 -0.9060 -0.7961 -0.7473 -0.7157 -1.0411 -0.9886 -0.1547 -0.0704 1 FE 2py -0.1580 -0.0090 0.0130 -0.0115 -0.0046 0.0000 -0.0009 0.0025 0.0055 -0.0048 2 FE 2py -1.0479 -0.0632 0.0931 -0.0823 -0.0330 0.0001 -0.0067 0.0181 0.0403 -0.0348 3 FE 2py -0.5506 -0.0195 0.0317 -0.0652 -0.0496 0.0005 -0.0038 -0.0120 -0.0188 -0.0268 4 FE 2py -0.0050 0.0472 -0.0755 0.1092 0.0615 -0.0012 0.0188 0.0058 0.5454 1.0344 5 FE 2py -0.0002 -0.0026 -0.0070 0.2211 0.2144 -0.0027 0.0119 0.0700 -1.9005 -1.4296 6 FE 3d2- -0.0008 -0.0203 0.0440 0.0899 -0.0341 0.0011 -1.1781 -0.4742 -0.0223 0.0556 7 FE 3d2- -0.0003 -0.0176 0.0188 0.0854 -0.0107 0.0008 -0.3135 -0.1176 -0.0159 -0.0380 8 FE 3d2- 0.0012 -0.0077 0.0446 0.1737 0.1465 -0.0017 0.0296 0.1119 0.0889 0.9272 9 FE 3d1- -0.0014 -0.0317 0.1208 0.0496 0.0779 -0.0013 0.4528 -1.1894 0.0091 0.0389 10 FE 3d1- -0.0006 -0.0306 0.0642 0.0662 0.0906 -0.0013 0.1264 -0.3062 -0.0334 -0.0467 11 FE 3d1- -0.0016 0.0009 0.0279 0.1432 0.1465 -0.0019 0.0020 0.0932 0.2560 -0.1882 12 FE 4f3- 0.0019 0.0001 0.0000 0.0005 0.0003 -0.0034 0.0000 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0014 0.0037 -0.0001 -0.0008 -0.0010 0.0000 -0.0010 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0004 -0.0003 -0.0002 0.0012 15 H2 1s -0.0002 -0.1729 -0.3296 -0.0197 0.0713 -0.0013 0.0018 -0.0583 0.0069 -0.0653 16 H2 1s -0.0012 -0.0216 -0.1375 -0.1605 -0.0917 0.0005 -0.0119 -0.0975 0.1305 0.6402 17 O1 2py -0.0008 0.0037 -0.0705 0.2841 -0.3791 -0.3472 0.0738 -0.0174 0.0511 0.0722 18 O1 2py -0.0016 0.0011 -0.0542 0.2234 -0.3273 -0.2930 0.0724 -0.0221 0.0081 0.0860 19 O1 2py -0.0002 0.0008 -0.0106 -0.0961 -0.1875 -0.0826 -0.0021 -0.0590 0.3545 -0.3683 20 O23 1s -0.0066 0.6248 -0.0967 -0.0502 0.0169 -0.0007 -0.0192 -0.1007 0.0662 -0.0862 21 O23 1s 0.0101 -0.7348 0.1718 -0.0155 -0.1753 0.0027 0.0409 0.1527 -0.3565 0.0723 22 O23 2px 0.0037 0.0250 0.4038 -0.2092 0.2458 -0.6258 -0.0594 0.0818 0.0092 -0.1539 23 O23 2px 0.0031 0.0037 0.3334 -0.1912 0.1903 -0.5279 -0.0569 0.0928 0.0972 -0.1339 24 O23 2px 0.0001 0.0107 0.0630 -0.0071 0.0683 -0.1502 0.0003 0.0484 0.0674 1.9311 25 O23 2py 0.0053 0.0505 0.5613 0.1909 -0.2887 0.3639 0.0443 0.1067 0.1178 -0.1226 26 O23 2py 0.0018 0.0087 0.4708 0.1029 -0.2875 0.3070 0.0457 0.1165 0.1841 -0.0604 27 O23 2py 0.0000 0.0198 0.0894 -0.2081 -0.2467 0.0893 -0.0036 -0.0341 0.8279 2.6128 28 N1 1s -0.0028 -0.0014 0.0100 0.1483 0.1261 -0.0015 0.0019 0.0319 0.0368 -0.0065 29 N1 2px 0.0019 0.0003 -0.0234 -0.3780 -0.3213 -0.0008 -0.0171 -0.0948 0.0419 -0.0944 30 N1 2px 0.0014 0.0041 -0.0306 -0.3973 -0.3223 0.0065 -0.0174 -0.1462 0.1753 -0.4775 31 N1 2py 0.0031 0.0018 -0.0411 -0.6478 -0.5444 0.0093 -0.0169 -0.1655 -0.0613 0.0850 32 N1 2py 0.0047 -0.0095 -0.0351 -0.7984 -0.6670 0.0063 -0.0378 -0.2759 0.1868 0.4003 33 N1 2pz 0.0027 0.0005 -0.0308 -0.5456 -0.4449 0.0053 -0.0114 -0.1377 0.0200 0.1681 34 N1 2pz 0.0032 -0.0011 -0.0376 -0.5763 -0.5143 0.0065 -0.0291 -0.2103 0.1504 0.5189 35 N2 2py -0.0001 0.0006 -0.0003 0.0033 0.0057 -0.0028 0.0063 -0.0007 -0.0672 0.1247 36 N2 2py 0.0013 -0.0084 0.0090 -0.0555 -0.0548 0.0023 -0.0038 -0.0114 -0.0590 0.6150 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0408 -0.0090 -0.0016 0.0534 0.0730 0.1261 0.2113 0.2195 0.2879 0.7807 1 FE 2py -0.0018 -0.0099 0.0002 -0.0033 0.0000 0.0276 0.0078 -0.0011 0.0174 0.0271 2 FE 2py -0.0130 -0.0721 0.0013 -0.0239 0.0000 0.2028 0.0575 -0.0078 0.1283 0.2045 3 FE 2py -0.0145 -0.0252 0.0005 0.0104 0.0001 0.1535 0.0506 -0.0545 0.0823 -0.1246 4 FE 2py -0.1363 0.5782 -0.0099 0.0408 -0.0005 -2.4477 -0.7822 1.1522 0.1054 0.0789 5 FE 2py 0.7439 -2.0946 0.0308 -1.4572 -0.0067 -0.0321 0.0334 -0.8256 -1.5212 -0.6218 6 FE 3d2- 0.0424 0.0426 -0.0008 0.0343 0.0001 0.0358 0.1496 0.0263 -0.0707 0.0540 7 FE 3d2- 0.0495 0.0518 -0.0009 0.0652 0.0003 -0.0651 0.1481 -0.0658 -0.0443 0.1500 8 FE 3d2- -0.4179 -0.9059 0.0152 -0.9850 -0.0053 0.1940 -3.2317 -0.3321 2.0236 -0.5795 9 FE 3d1- -0.0838 -0.0359 0.0007 -0.0154 0.0000 0.0665 -0.0633 -0.0786 -0.0786 -0.3208 10 FE 3d1- -0.0250 -0.0322 0.0005 -0.0255 -0.0001 -0.0997 -0.1323 -0.0494 -0.0676 1.0063 11 FE 3d1- 0.1124 0.6503 -0.0101 0.9367 0.0052 -0.1027 2.0560 -0.3985 1.4059 -1.0708 12 FE 4f3- -0.0006 0.0003 0.0021 -0.0004 0.0020 0.0005 0.0004 0.0002 0.0006 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0000 0.0004 -0.0007 0.0022 0.0023 -0.0042 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 0.0000 0.0015 0.0000 0.0019 -0.0001 -0.0063 0.0017 -0.0040 15 H2 1s 0.0796 0.0149 -0.0003 -0.0683 -0.0004 0.0241 0.0301 0.3036 0.0398 0.2943 16 H2 1s -0.4256 0.2987 -0.0042 -0.1154 -0.0013 0.3848 -0.1139 4.0746 1.2846 -0.2398 17 O1 2py 0.0474 -0.0912 -0.0655 -0.0788 0.0666 0.0197 0.1616 -0.0124 0.0389 0.1784 18 O1 2py 0.0719 -0.1506 -0.1416 -0.1616 0.2038 -0.0062 0.4362 -0.0664 0.0361 -0.1890 19 O1 2py -0.1582 1.3847 0.6364 1.7544 -1.3046 0.5968 1.1300 0.4225 0.0628 0.4123 20 O23 1s 0.0581 -0.0755 0.0012 -0.0553 -0.0002 0.0868 0.0405 0.0622 0.1344 0.0312 21 O23 1s -0.0506 0.1670 -0.0033 0.1859 0.0009 -0.9611 -0.1427 -0.5875 -1.9620 0.4311 22 O23 2px 0.0492 0.0880 -0.1170 0.0060 0.1160 -0.0390 -0.1825 0.2045 0.0063 -0.2256 23 O23 2px 0.0640 0.1672 -0.2517 -0.0065 0.3546 -0.0819 -0.5447 0.6884 -0.0228 0.0633 24 O23 2px -1.0450 -0.5276 1.1469 -0.8510 -2.2802 -0.1847 -1.3907 1.4312 1.7834 -0.3499 25 O23 2py 0.1798 -0.0230 0.0670 -0.1452 -0.0679 -0.0285 0.0064 0.3298 0.0887 -0.0353 26 O23 2py 0.2546 0.0021 0.1435 -0.3294 -0.2069 -0.1551 -0.0700 1.0596 0.0330 -0.2668 27 O23 2py -2.1230 1.7930 -0.6816 1.9994 1.3230 0.8761 -0.1522 3.3261 3.2146 0.2167 28 N1 1s -0.0213 -0.0311 0.0006 -0.0464 -0.0002 0.1090 0.0157 0.0106 -0.1265 0.2138 29 N1 2px -0.2464 0.0311 0.3530 -0.0578 0.3090 -0.1193 0.1034 0.0725 -0.0968 -0.6987 30 N1 2px -0.6118 0.3429 1.0214 0.1474 1.2898 -1.2413 1.3467 0.2870 -0.0367 0.7522 31 N1 2py -0.0192 0.3904 -0.2105 -0.2186 -0.1797 0.0252 -0.0254 -0.0158 -0.0812 -0.8428 32 N1 2py -0.0775 1.3787 -0.6156 -0.6173 -0.7468 -0.8064 -0.3462 -0.2454 0.9491 1.6687 33 N1 2pz 0.2081 -0.1593 0.0025 0.3973 0.0015 0.0488 -0.0908 0.1791 -0.2432 -0.6903 34 N1 2pz 0.5867 -0.4976 0.0081 1.5035 0.0060 -0.7277 -1.2692 0.6205 0.1430 1.4097 35 N2 2py 0.2048 0.1780 0.2014 -0.0622 0.1781 0.1157 -0.1023 -0.0706 0.0432 0.1840 36 N2 2py 0.4939 0.4201 0.5866 -0.4480 0.7406 0.6707 -1.3393 -0.3707 0.5060 0.1826 Orbital 21 22 23 24 25 26 Energy 0.9079 1.1518 1.2348 1.2655 1.2770 1.2929 1 FE 2py 0.0136 -0.0123 -0.0148 0.0000 0.0035 0.0001 2 FE 2py 0.1032 -0.0944 -0.1137 0.0003 0.0271 0.0005 3 FE 2py -0.0495 0.0973 0.0863 -0.0010 -0.0081 0.0001 4 FE 2py -0.0943 -0.8537 0.0296 0.0041 0.3567 0.0015 5 FE 2py -0.6235 0.4732 0.2949 -0.0036 -0.7188 -0.0062 6 FE 3d2- -0.6159 -0.4785 -0.1073 -0.0012 -0.1583 -0.0008 7 FE 3d2- 1.4516 1.1545 0.2485 0.0027 0.3986 0.0024 8 FE 3d2- -2.0573 -0.6756 -0.7432 0.0089 -0.2349 -0.0063 9 FE 3d1- 0.4458 -0.5286 0.0403 0.0024 -0.1904 -0.0037 10 FE 3d1- -0.8222 1.2987 -0.0796 -0.0074 0.4040 0.0092 11 FE 3d1- 0.7610 -0.2027 0.4896 -0.0038 -0.2105 -0.0032 12 FE 4f3- 0.0000 -0.0004 0.0002 -0.0188 0.0003 0.0013 13 FE 4f2- -0.0035 0.0077 0.0059 0.0004 -0.0016 0.0002 14 FE 4f1- 0.0024 0.0026 -0.0001 -0.0001 -0.0066 0.0000 15 H2 1s 0.0656 0.7809 -0.1472 0.0036 -1.2785 -0.0155 16 H2 1s 0.3779 -2.0934 0.1294 -0.0008 2.6496 0.0308 17 O1 2py -0.1662 -0.0153 0.0123 0.5637 0.0241 -0.1887 18 O1 2py 0.1316 0.0661 0.0617 -0.7565 -0.0323 0.2349 19 O1 2py 0.9777 0.0234 0.0498 0.5934 0.2449 0.0712 20 O23 1s -0.0009 0.3050 0.0240 -0.0021 -0.0457 0.0006 21 O23 1s 0.1437 0.1181 0.0181 0.0010 -0.5717 -0.0061 22 O23 2px 0.1985 0.0065 0.0421 0.9542 -0.3336 -0.3182 23 O23 2px -0.1265 -0.5053 -0.1758 -1.2708 0.2449 0.3895 24 O23 2px -0.7977 -0.9596 -0.1355 1.0202 0.7195 0.1278 25 O23 2py 0.0129 -0.0195 0.0903 -0.5507 -0.5476 0.1750 26 O23 2py 0.0419 -0.7426 -0.1707 0.7403 0.3827 -0.2213 27 O23 2py 0.5757 -1.6155 -0.1505 -0.5855 1.7313 -0.0506 28 N1 1s 0.0866 -0.0335 -0.0225 -0.0004 0.0214 0.0005 29 N1 2px -0.1559 0.3754 -1.0322 0.4472 0.0400 1.3333 30 N1 2px 0.7289 -0.0780 0.8532 -0.4634 0.2612 -1.0529 31 N1 2py -0.4169 0.4650 0.0835 -0.2504 -0.7425 -0.7713 32 N1 2py 0.5841 -0.0581 -0.2338 0.2563 1.0066 0.6185 33 N1 2pz -0.3649 0.4588 0.9661 -0.0057 0.8529 -0.0013 34 N1 2pz 0.3016 -0.2470 -0.8934 0.0083 -0.2488 0.0041 35 N2 2py -0.0737 -0.0928 0.9493 0.2521 -0.4242 0.7608 36 N2 2py -0.3389 0.0388 -0.8677 -0.2571 0.2914 -0.6072 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6847 -3.1130 -3.1164 -0.8759 -0.7870 -0.7791 -0.7513 -0.9691 -1.0405 -0.9802 1 FE 1s -0.6132 -0.0015 0.0000 -0.0965 0.0001 -0.0002 -0.0181 -0.0006 0.0004 0.0072 2 FE 1s -1.0874 -0.0008 0.0001 -0.2032 0.0002 -0.0004 -0.0399 -0.0014 0.0009 0.0126 3 FE 1s -0.7209 -0.0088 0.0000 -0.1921 0.0002 -0.0005 -0.0402 -0.0012 0.0002 0.0323 4 FE 1s -0.0269 0.0218 0.0004 0.1397 0.0037 0.0029 0.5373 0.0093 -0.0016 -0.1733 5 FE 1s 0.0266 0.0210 0.0009 0.2268 -0.0085 -0.0030 -1.2028 -0.0068 0.0008 0.0928 6 FE 1s 0.0003 0.0054 0.0001 -0.0999 0.0009 0.0000 0.0760 0.0002 0.0000 -0.0080 7 FE 2px 0.0000 -0.0003 -0.1580 -0.0001 -0.0173 -0.0094 0.0001 0.0030 -0.0007 0.0001 8 FE 2px -0.0001 -0.0019 -1.0479 -0.0004 -0.1241 -0.0673 0.0009 0.0215 -0.0048 0.0008 9 FE 2px 0.0000 -0.0011 -0.5519 0.0000 -0.0457 -0.0611 0.0004 -0.0096 -0.0031 -0.0003 10 FE 2px 0.0000 0.0004 -0.0007 0.0011 0.2043 -0.0478 -0.0002 -0.1007 0.0057 -0.0033 11 FE 2px 0.0000 0.0000 0.0014 -0.0002 0.0647 0.4304 -0.0015 0.1121 0.0067 0.0032 12 FE 2pz -0.0002 0.1579 -0.0003 -0.0048 0.0001 0.0000 0.0143 0.0000 0.0000 0.0009 13 FE 2pz -0.0010 1.0473 -0.0020 -0.0340 0.0009 0.0002 0.1025 -0.0002 -0.0001 0.0061 14 FE 2pz -0.0012 0.5550 -0.0009 -0.0655 0.0010 0.0002 0.0963 0.0003 0.0000 -0.0071 15 FE 2pz 0.0052 -0.0206 -0.0007 0.3751 -0.0066 -0.0014 -0.6518 -0.0062 0.0008 0.1506 16 FE 2pz -0.0058 -0.0102 -0.0002 0.2309 -0.0011 0.0004 -0.0255 0.0005 -0.0001 0.0062 17 FE 3d0 -0.0015 0.0003 0.0000 -0.0350 0.0004 -0.0016 -0.0910 0.0410 -0.0018 -1.2649 18 FE 3d0 -0.0016 0.0059 0.0001 -0.0275 0.0003 -0.0006 -0.0244 0.0121 0.0003 -0.3873 19 FE 3d0 -0.0041 0.0130 0.0002 -0.3200 0.0045 0.0007 0.5024 0.0030 -0.0001 -0.0730 20 FE 3d1+ -0.0001 0.0000 -0.0025 -0.0010 -0.1101 0.1332 -0.0001 -1.0071 -0.7672 -0.0318 21 FE 3d1+ 0.0001 -0.0001 -0.0023 -0.0004 -0.0540 0.1320 -0.0002 -0.2605 -0.2204 -0.0082 22 FE 3d1+ 0.0000 -0.0002 -0.0026 -0.0013 -0.0166 0.4315 -0.0014 0.2150 0.0229 0.0069 23 FE 3d2+ 0.0000 0.0000 0.0015 0.0004 0.1353 -0.0983 -0.0015 0.7669 -0.9981 0.0256 24 FE 3d2+ -0.0007 0.0001 0.0004 -0.0010 0.0674 -0.0936 -0.0007 0.1904 -0.2790 0.0075 25 FE 3d2+ 0.0002 0.0001 0.0022 -0.0002 0.0599 0.0309 -0.0004 -0.0248 0.0195 -0.0005 26 FE 4f0 0.0003 0.0005 0.0000 0.0012 0.0001 0.0012 0.0036 0.0003 0.0001 -0.0010 27 FE 4f1+ 0.0000 0.0001 -0.0010 -0.0005 -0.0009 0.0004 0.0004 0.0002 -0.0003 0.0000 28 FE 4f2+ 0.0000 0.0003 0.0004 0.0007 -0.0029 -0.0007 -0.0006 0.0008 -0.0005 0.0001 29 FE 4f3+ 0.0001 -0.0004 -0.0004 0.0012 0.0001 0.0000 0.0034 0.0000 0.0000 -0.0006 30 O1 2pz -0.0007 -0.0023 -0.0039 0.1733 0.4574 -0.0639 0.2689 -0.1176 0.0296 -0.0521 31 O1 2pz 0.0001 -0.0021 -0.0040 0.1417 0.3794 -0.0149 0.2190 -0.1120 0.0289 -0.0455 32 O1 2pz -0.0017 0.0023 -0.0008 -0.1781 0.0348 -0.2056 0.3542 -0.0785 -0.0079 -0.0420 33 O23 2pz -0.0015 -0.0045 0.0039 0.3424 -0.4525 0.0660 0.5476 0.1218 -0.0306 -0.0937 34 O23 2pz 0.0000 -0.0038 0.0036 0.2800 -0.3757 0.0164 0.4472 0.1153 -0.0296 -0.0808 35 O23 2pz -0.0033 0.0047 0.0008 -0.3577 -0.0253 0.2069 0.7078 0.0834 0.0077 -0.0765 36 N1 1s -0.0021 0.0027 -0.0015 0.1153 0.0106 0.1129 -0.1005 0.0233 0.0013 0.0082 37 N1 2px -0.0001 -0.0019 0.0008 -0.2809 -0.0161 -0.2726 0.2491 -0.0680 -0.0123 -0.0174 38 N1 2px 0.0005 -0.0012 0.0018 -0.2699 -0.0934 -0.5123 0.2713 -0.1627 -0.0096 -0.0297 39 N1 2py -0.0002 -0.0033 0.0017 -0.4863 -0.0563 -0.4879 0.4313 -0.1139 0.0013 -0.0301 40 N1 2py 0.0009 -0.0021 0.0024 -0.4677 -0.0265 -0.4512 0.4672 -0.1447 -0.0055 -0.0471 41 N1 2pz -0.0003 -0.0025 0.0014 -0.3951 -0.0448 -0.4004 0.3352 -0.0931 -0.0088 -0.0373 42 N1 2pz 0.0017 -0.0053 0.0019 -0.4262 -0.0395 -0.4820 0.4236 -0.1603 -0.0096 -0.0306 43 N2 1s -0.0010 0.0013 0.0015 0.0578 -0.0122 -0.1130 -0.0497 -0.0238 -0.0013 0.0031 44 N2 2px 0.0002 0.0019 0.0019 0.2815 -0.0649 -0.5595 -0.2463 -0.1345 -0.0049 0.0117 45 N2 2px -0.0003 0.0013 0.0031 0.2711 -0.0779 -0.6484 -0.2670 -0.2099 -0.0093 0.0186 46 N2 2pz -0.0002 -0.0012 -0.0014 -0.1979 0.0502 0.4006 0.1656 0.0949 0.0087 -0.0147 47 N2 2pz 0.0008 -0.0027 -0.0020 -0.2141 0.0461 0.4827 0.2094 0.1621 0.0095 -0.0080 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1791 -0.1375 -0.1042 -0.0342 -0.0265 -0.0008 -0.0009 0.0704 0.0837 0.1356 1 FE 1s -0.0146 0.0000 -0.0096 0.0000 -0.0049 0.0250 0.0169 0.1693 0.0003 -0.0001 2 FE 1s -0.0294 0.0000 -0.0167 0.0002 0.0038 0.0558 0.0379 0.3244 0.0006 -0.0002 3 FE 1s -0.0470 0.0000 -0.0424 -0.0008 -0.0688 0.0653 0.0440 0.6324 0.0013 -0.0004 4 FE 1s 0.4179 -0.0003 0.5156 0.0125 0.9489 0.5404 0.3724 -4.5088 -0.0096 0.0020 5 FE 1s -6.6578 -0.0010 -7.8242 0.0744 5.6598 -11.1039 -7.5356 1.0393 0.0223 -0.0520 6 FE 1s 0.9320 0.0015 -8.2467 0.0436 3.2895 -3.7572 -2.5510 0.2496 0.0015 -0.0027 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 -0.0016 0.0024 0.0000 -0.0141 -0.0222 8 FE 2px 0.0000 -0.0184 0.0000 -0.0075 0.0000 -0.0118 0.0173 0.0002 -0.1033 -0.1633 9 FE 2px 0.0000 -0.0127 0.0000 -0.0322 0.0004 0.0167 -0.0245 0.0002 -0.0979 -0.1003 10 FE 2px 0.0000 0.1934 0.0000 0.6242 -0.0084 -0.3588 0.5282 -0.0050 2.3770 1.6630 11 FE 2px 0.0005 4.1427 0.0016 2.3638 -0.0314 -1.1426 1.6787 -0.0005 0.8687 -2.5135 12 FE 2pz -0.0049 0.0000 -0.0030 0.0000 -0.0003 0.0085 0.0058 0.0122 0.0000 0.0000 13 FE 2pz -0.0357 0.0000 -0.0221 0.0001 -0.0019 0.0623 0.0424 0.0891 0.0001 -0.0001 14 FE 2pz 0.0224 0.0000 0.0172 -0.0001 -0.0116 -0.0678 -0.0461 0.0336 0.0002 -0.0001 15 FE 2pz -0.3296 0.0002 -0.2413 -0.0005 0.0193 1.1737 0.7958 -1.4555 -0.0049 0.0035 16 FE 2pz 3.2938 -0.0006 5.1266 -0.0401 -3.0950 6.6243 4.4990 -0.3608 -0.0066 0.0124 17 FE 3d0 -0.0344 0.0001 -0.0388 -0.0013 -0.0795 0.0550 0.0372 -0.0224 0.0000 -0.0001 18 FE 3d0 0.0031 0.0000 -0.0063 -0.0006 -0.0425 -0.0136 -0.0093 -0.0179 0.0000 -0.0001 19 FE 3d0 0.5516 0.0000 0.4687 -0.0054 -0.3990 -1.8720 -1.2708 0.9456 0.0025 0.0016 20 FE 3d1+ 0.0001 -0.0485 0.0000 0.0509 -0.0007 -0.0037 0.0052 -0.0003 -0.0085 -0.0843 21 FE 3d1+ 0.0000 -0.0033 0.0000 0.0432 -0.0006 -0.0006 0.0006 -0.0002 -0.0007 0.0484 22 FE 3d1+ -0.0003 -0.6879 -0.0002 -0.5106 0.0077 0.1234 -0.1804 0.0013 0.0747 0.0744 23 FE 3d2+ 0.0000 0.0080 0.0001 0.0879 -0.0009 0.0093 -0.0138 0.0006 -0.0025 0.0597 24 FE 3d2+ 0.0000 -0.0192 0.0000 0.0303 -0.0002 0.0050 -0.0074 0.0001 -0.0027 0.0089 25 FE 3d2+ 0.0002 0.4687 0.0002 0.2321 -0.0033 -0.2027 0.2969 0.0001 0.3079 -1.0643 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0029 -0.0009 -0.0001 -0.0001 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0001 -0.0020 0.0021 -0.0005 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0007 0.0012 -0.0016 -0.0003 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0003 -0.0002 0.0017 0.0007 -0.0001 30 O1 2pz -0.0285 -0.0586 -0.0013 0.0464 0.0772 -0.0020 0.1078 0.0729 0.0531 -0.1208 31 O1 2pz -0.0430 -0.0732 -0.0079 0.0497 0.1245 0.0344 0.1741 0.0668 0.1424 -0.2835 32 O1 2pz 0.4359 -0.5551 0.3790 -0.7507 -0.7667 -0.2191 -1.3915 0.9005 -2.4569 1.1170 33 O23 2pz -0.0568 0.0583 -0.0025 -0.0434 0.1560 0.1476 -0.0079 0.1461 -0.0529 0.1198 34 O23 2pz -0.0859 0.0730 -0.0158 -0.0450 0.2507 0.2785 0.0397 0.1341 -0.1423 0.2822 35 O23 2pz 0.8715 0.5562 0.7589 0.7197 -1.5599 -2.1677 -0.2372 1.7903 2.4593 -1.1005 36 N1 1s -0.0498 -0.0116 -0.0333 0.0061 0.0276 0.0853 0.0729 0.0994 -0.0206 -0.0925 37 N1 2px 0.0052 0.1113 0.0079 -0.3632 -0.0863 0.1028 -0.2881 -0.1401 0.3167 -0.0753 38 N1 2px 0.0001 0.0184 0.0047 -1.0734 -0.3119 0.3167 -0.8970 -0.6524 1.5224 -0.0365 39 N1 2py 0.0090 -0.0919 0.0137 0.2466 -0.1620 -0.0541 -0.1584 -0.2414 -0.1060 0.0358 40 N1 2py 0.0000 -0.2795 0.0082 0.8014 -0.5790 -0.2078 -0.4457 -1.1238 -0.1989 0.6103 41 N1 2pz 0.1204 -0.0134 0.1821 -0.1629 0.3184 -0.3665 -0.0149 -0.0787 -0.0755 0.0991 42 N1 2pz 0.0111 -0.0948 0.1718 -0.4337 0.9139 -0.9896 0.0990 -0.5784 -0.1902 1.0937 43 N2 1s -0.0249 0.0116 -0.0167 -0.0056 0.0140 0.0532 0.0212 0.0496 0.0207 0.0926 44 N2 2px -0.0052 -0.0240 -0.0079 0.0352 0.0916 0.1962 -0.1510 0.1390 0.0671 -0.0069 45 N2 2px 0.0000 -0.2330 -0.0045 0.1698 0.3272 0.5827 -0.4232 0.6473 0.5919 0.5094 46 N2 2pz 0.0604 0.0132 0.0913 0.1691 0.1568 -0.0203 -0.2475 -0.0394 0.0749 -0.0983 47 N2 2pz 0.0059 0.0946 0.0866 0.4509 0.4508 0.0433 -0.7422 -0.2890 0.1868 -1.0893 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1698 0.2099 0.2649 0.3382 0.3410 0.7409 0.7872 0.9707 1.2089 1.2176 1 FE 1s -0.0471 0.0472 -0.0001 0.1511 0.0006 -0.0001 0.0103 -0.0003 -0.0013 0.1220 2 FE 1s -0.1080 0.0579 -0.0002 0.2957 0.0012 0.0002 -0.0775 -0.0006 -0.0036 0.3264 3 FE 1s -0.1041 0.3284 -0.0003 0.5962 0.0025 -0.0016 0.4877 0.0000 -0.0025 0.2329 4 FE 1s -0.5743 -3.9344 0.0031 -3.6054 -0.0142 0.0112 -3.6835 -0.0004 0.0250 -2.2812 5 FE 1s -27.0218 29.6851 0.0134 -6.1400 -0.0249 -0.0299 9.9202 0.0007 0.0565 -5.0517 6 FE 1s -2.2084 1.3966 0.0012 -1.0547 -0.0039 0.0008 -0.2676 0.0003 -0.0026 0.3741 7 FE 2px 0.0000 0.0000 -0.0094 0.0001 -0.0334 -0.0262 -0.0001 0.0060 -0.0046 -0.0001 8 FE 2px 0.0001 -0.0001 -0.0689 0.0008 -0.2466 -0.1972 -0.0006 0.0456 -0.0353 -0.0005 9 FE 2px 0.0000 -0.0001 -0.0825 0.0007 -0.2174 0.1124 0.0004 -0.0076 0.0800 0.0011 10 FE 2px 0.0004 0.0018 1.6465 -0.0156 4.5160 -0.8355 -0.0027 -0.4775 -0.4683 -0.0073 11 FE 2px 0.0061 -0.0005 0.8879 -0.0076 1.8420 1.2173 0.0034 0.0760 0.3800 0.0035 12 FE 2pz -0.0110 0.0123 0.0000 -0.0240 -0.0001 0.0001 -0.0397 0.0000 0.0000 -0.0060 13 FE 2pz -0.0804 0.0903 0.0001 -0.1768 -0.0007 0.0008 -0.2990 0.0000 0.0002 -0.0454 14 FE 2pz -0.1568 0.0350 0.0002 -0.2937 -0.0011 -0.0002 0.0857 -0.0001 0.0023 -0.1746 15 FE 2pz 4.7822 0.7078 -0.0058 6.8742 0.0262 -0.0058 1.9375 0.0005 -0.0424 3.8108 16 FE 2pz 7.3351 -6.7137 -0.0036 2.0978 0.0085 0.0015 -0.5340 -0.0005 -0.0082 0.5673 17 FE 3d0 0.0232 0.1123 0.0004 -0.2031 -0.0008 0.0005 -0.1450 0.0007 -0.0076 0.6856 18 FE 3d0 -0.0170 0.1529 0.0001 -0.0241 -0.0003 -0.0008 0.2967 0.0000 0.0213 -1.9501 19 FE 3d0 -2.5141 -8.2136 0.0038 -2.1621 -0.0067 0.0121 -3.9795 -0.0001 -0.0061 0.3418 20 FE 3d1+ 0.0002 -0.0001 -0.1169 -0.0004 0.0066 0.2346 0.0008 -0.3432 -0.7323 -0.0074 21 FE 3d1+ 0.0000 -0.0001 -0.0739 -0.0004 0.0949 -0.7994 -0.0026 0.7752 1.6873 0.0172 22 FE 3d1+ 0.0011 -0.0003 3.0716 0.0190 -4.6790 1.6162 0.0050 -1.3043 -0.5714 -0.0012 23 FE 3d2+ -0.0004 -0.0001 -0.1401 0.0007 0.0163 -0.1406 -0.0005 -0.7428 0.3212 0.0035 24 FE 3d2+ -0.0002 -0.0001 -0.1743 0.0001 0.0004 0.4826 0.0019 1.6398 -0.7152 -0.0091 25 FE 3d2+ 0.0051 0.0008 5.0025 0.0004 0.3246 0.0592 -0.0001 -2.0146 -0.0747 0.0023 26 FE 4f0 -0.0036 -0.0041 0.0001 -0.0033 -0.0007 0.0003 -0.0036 0.0000 0.0009 -0.0182 27 FE 4f1+ 0.0008 -0.0002 0.0014 0.0001 -0.0063 0.0012 -0.0003 0.0019 0.0096 0.0003 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0004 0.0063 -0.0019 0.0003 -0.0004 -0.0048 -0.0001 29 FE 4f3+ 0.0017 -0.0011 -0.0014 0.0054 0.0003 -0.0003 0.0002 0.0004 0.0000 0.0099 30 O1 2pz -0.0843 -0.0027 -0.0816 0.1481 -0.1588 -0.0618 0.0099 -0.0841 0.2074 -0.1240 31 O1 2pz -0.2022 -0.0301 -0.2168 0.3495 -0.5107 -0.0500 0.1853 0.0339 0.2209 0.3199 32 O1 2pz 1.9225 -4.2301 -2.1941 -0.2902 -0.3102 -0.5361 -2.2414 0.7522 0.0247 0.4816 33 O23 2pz -0.1690 -0.0049 0.0817 0.2944 0.1602 0.0615 0.0205 0.0843 -0.2022 -0.2524 34 O23 2pz -0.4061 -0.0593 0.2173 0.6948 0.5155 0.0484 0.3715 -0.0330 -0.2339 0.6279 35 O23 2pz 3.8599 -8.4609 2.1922 -0.5837 0.3073 0.5566 -4.4783 -0.7521 -0.0395 0.9701 36 N1 1s 0.0380 -0.0385 0.0052 -0.0318 0.0789 -0.1258 -0.1554 0.0008 -0.0250 -0.0159 37 N1 2px -0.0152 -0.1324 -0.1287 -0.1356 0.1082 0.0334 0.5687 0.1654 0.1985 0.2739 38 N1 2px 0.0062 -1.3152 -2.2711 0.5341 0.3967 -1.0936 -1.0844 0.4283 0.1167 0.1633 39 N1 2py -0.0264 -0.2290 0.1405 -0.2338 0.0094 0.7116 0.9870 -0.2765 0.2808 0.4762 40 N1 2py 0.0130 -2.2758 2.3894 0.9328 -0.4074 -0.7309 -1.8746 -0.5842 -0.1597 0.2790 41 N1 2pz 0.2397 0.0099 -0.0926 -0.1640 0.1028 0.4981 0.5620 0.1349 0.3273 -0.6824 42 N1 2pz 2.3487 1.9744 -0.9736 0.4988 0.8466 -1.0257 -0.9091 0.1483 -0.0992 0.4954 43 N2 1s 0.0188 -0.0192 -0.0051 -0.0154 -0.0790 0.1266 -0.0772 -0.0007 0.0253 -0.0076 44 N2 2px 0.0152 0.1323 0.0573 0.1346 0.0638 0.6381 -0.5671 -0.1562 0.3490 -0.2720 45 N2 2px -0.0075 1.3144 0.9337 -0.5358 -0.1606 -1.1895 1.0775 -0.2917 -0.0724 -0.1595 46 N2 2pz 0.1202 0.0048 0.0924 -0.0813 -0.1038 -0.5008 0.2788 -0.1358 -0.3191 -0.3495 47 N2 2pz 1.1773 0.9861 0.9700 0.2542 -0.8451 1.0298 -0.4497 -0.1478 0.0958 0.2534 Orbital 31 32 33 Energy 1.2810 1.2933 1.2980 1 FE 1s 0.0014 -0.0710 0.0020 2 FE 1s 0.0032 -0.1626 0.0043 3 FE 1s 0.0055 -0.2712 0.0085 4 FE 1s -0.0259 1.2214 -0.0351 5 FE 1s -0.0648 3.3382 -0.0863 6 FE 1s -0.0150 0.8386 -0.0272 7 FE 2px -0.0026 -0.0002 -0.0042 8 FE 2px -0.0199 -0.0013 -0.0322 9 FE 2px 0.0291 0.0021 0.0602 10 FE 2px -0.0347 -0.0031 -0.2181 11 FE 2px -0.5524 -0.0258 -0.4611 12 FE 2pz 0.0000 -0.0010 0.0001 13 FE 2pz 0.0001 -0.0077 0.0007 14 FE 2pz -0.0030 0.1522 -0.0047 15 FE 2pz 0.0420 -2.0190 0.0561 16 FE 2pz 0.0320 -1.7171 0.0516 17 FE 3d0 0.0083 -0.3992 0.0107 18 FE 3d0 -0.0232 1.1354 -0.0306 19 FE 3d0 0.0294 -1.5754 0.0482 20 FE 3d1+ -0.1539 -0.0021 -0.0172 21 FE 3d1+ 0.4589 0.0100 0.1509 22 FE 3d1+ -1.7169 -0.0236 0.2897 23 FE 3d2+ -0.1384 -0.0011 0.0593 24 FE 3d2+ 0.3072 -0.0006 -0.2475 25 FE 3d2+ -1.9727 -0.0309 0.1378 26 FE 4f0 -0.0007 0.0091 -0.0007 27 FE 4f1+ 0.0023 0.0003 -0.0028 28 FE 4f2+ 0.0008 -0.0005 -0.0009 29 FE 4f3+ 0.0011 -0.0062 0.0007 30 O1 2pz -0.0745 0.1740 -0.1463 31 O1 2pz 0.1759 -0.4398 0.3471 32 O1 2pz 0.6814 -0.0680 -0.5293 33 O23 2pz 0.0639 0.3637 0.1284 34 O23 2pz -0.1490 -0.9135 -0.3033 35 O23 2pz -0.6775 -0.1240 0.5281 36 N1 1s 0.0115 0.0327 0.0150 37 N1 2px -1.0432 0.2365 -1.4025 38 N1 2px 1.6294 -0.3712 1.4126 39 N1 2py 1.0296 0.5444 0.1208 40 N1 2py -1.3448 -0.7966 0.0137 41 N1 2pz -0.6217 -1.1966 0.6603 42 N1 2pz 0.8747 1.8968 -0.5606 43 N2 1s -0.0125 0.0152 -0.0165 44 N2 2px 0.3857 -0.3129 -0.5657 45 N2 2px -0.3750 0.4615 0.6769 46 N2 2pz 0.6538 -0.6094 -0.6005 47 N2 2pz -0.9271 0.9462 0.4681 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1160 -0.7843 -0.7732 -1.0491 -0.9905 -0.1375 -0.0345 -0.0007 0.0110 0.0838 1 FE 2py 0.1581 0.0197 -0.0017 0.0006 -0.0025 -0.0025 -0.0010 -0.0029 0.0000 0.0141 2 FE 2py 1.0484 0.1414 -0.0123 0.0046 -0.0180 -0.0183 -0.0075 -0.0209 -0.0002 0.1031 3 FE 2py 0.5514 0.0658 -0.0386 0.0028 0.0098 -0.0127 -0.0321 0.0296 0.0003 0.0979 4 FE 2py 0.0000 -0.1749 -0.1268 -0.0091 0.0897 0.1941 0.6236 -0.6368 -0.0068 -2.3782 5 FE 2py -0.0015 -0.2275 0.3748 -0.0022 -0.1007 4.1412 2.3685 -2.0253 -0.0176 -0.8700 6 FE 3d2- 0.0013 0.0614 0.1070 -1.0345 0.7360 -0.0080 -0.0855 -0.0168 0.0001 -0.0024 7 FE 3d2- 0.0003 0.0171 0.1014 -0.2790 0.1776 0.0193 -0.0286 -0.0088 0.0000 -0.0027 8 FE 3d2- 0.0024 0.0683 -0.0042 0.0217 -0.0225 -0.4692 -0.2297 0.3604 0.0023 0.3076 9 FE 3d1- 0.0013 0.0387 0.1298 0.7282 1.0485 -0.0470 0.0495 -0.0062 -0.0002 0.0078 10 FE 3d1- 0.0017 -0.0052 0.1324 0.2025 0.2643 -0.0022 0.0421 -0.0005 -0.0001 0.0003 11 FE 3d1- 0.0030 -0.1489 0.4120 -0.0161 -0.1984 -0.6877 -0.5135 0.2167 0.0024 -0.0731 12 FE 4f3- -0.0019 -0.0003 0.0007 0.0000 -0.0002 0.0005 0.0009 -0.0004 -0.0033 -0.0020 13 FE 4f2- 0.0005 -0.0029 -0.0007 -0.0005 0.0008 -0.0009 0.0025 -0.0015 0.0004 -0.0003 14 FE 4f1- -0.0006 0.0007 0.0006 0.0003 -0.0001 -0.0001 -0.0010 -0.0018 0.0000 -0.0002 15 O23 2pz -0.0066 0.6859 0.4215 0.0480 -0.1738 0.1011 -0.0785 0.1555 0.0014 0.0918 16 O23 2pz -0.0065 0.5956 0.2907 0.0477 -0.1690 0.1266 -0.0834 0.2150 0.0020 0.2468 17 O23 2pz -0.0017 -0.0892 0.3562 -0.0108 -0.1259 0.9628 1.2799 -1.7733 -0.0175 -4.2579 18 N1 1s 0.0026 -0.0948 0.1735 -0.0007 -0.0355 -0.0202 0.0099 -0.0214 -0.0002 0.0359 19 N1 2px -0.0019 0.2460 -0.4297 -0.0050 0.1016 -0.0918 0.2473 0.1038 -0.4463 0.1057 20 N1 2px -0.0027 0.2036 -0.4093 -0.0002 0.1317 -0.2790 0.8036 0.2621 -1.4967 0.1977 21 N1 2py -0.0031 0.4072 -0.7419 0.0034 0.1782 0.0054 -0.0758 0.4105 0.2607 -0.1952 22 N1 2py -0.0049 0.5212 -0.9122 0.0025 0.3008 -0.3035 -0.1381 1.2054 0.8716 -1.2967 23 N1 2pz -0.0027 0.3471 -0.6112 0.0088 0.1447 -0.0225 -0.2882 -0.3354 -0.0013 0.1297 24 N1 2pz -0.0037 0.3923 -0.7495 0.0060 0.2526 -0.1629 -0.7668 -1.1067 -0.0049 0.3244 25 N2 2py 0.0001 -0.0093 0.0010 0.0060 0.0011 0.0825 -0.2539 0.1204 -0.2570 -0.1886 26 N2 2py -0.0003 0.0847 -0.1020 0.0014 0.0363 0.0907 -0.7702 0.3921 -0.8613 -0.8170 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1355 0.2645 0.3411 0.7408 0.9685 1.2071 1.2522 1.2808 1.2981 1 FE 2py 0.0222 0.0093 0.0333 -0.0262 -0.0060 -0.0047 0.0000 -0.0027 0.0041 2 FE 2py 0.1629 0.0683 0.2464 -0.1971 -0.0456 -0.0355 -0.0002 -0.0206 0.0317 3 FE 2py 0.1002 0.0822 0.2175 0.1121 0.0076 0.0807 0.0005 0.0301 -0.0592 4 FE 2py -1.6621 -1.6391 -4.5193 -0.8327 0.4766 -0.4746 -0.0005 -0.0347 0.2142 5 FE 2py 2.5162 -0.8845 -1.8426 1.2161 -0.0753 0.3802 -0.0075 -0.5653 0.4486 6 FE 3d2- 0.0587 -0.1377 0.0163 0.1399 -0.7361 -0.3183 0.0010 0.1359 0.0613 7 FE 3d2- 0.0078 -0.1715 -0.0003 -0.4845 1.6424 0.7161 -0.0016 -0.3018 -0.2525 8 FE 3d2- -1.0650 4.9990 0.3340 -0.0594 -2.0239 0.0813 0.0168 1.9659 0.1845 9 FE 3d1- 0.0824 0.1150 -0.0063 0.2336 0.3405 -0.7259 -0.0016 -0.1502 0.0128 10 FE 3d1- -0.0500 0.0716 -0.0944 -0.8030 -0.7775 1.6897 0.0052 0.4557 -0.1377 11 FE 3d1- -0.0732 -3.0767 4.6736 1.6170 1.3136 -0.5728 -0.0146 -1.7082 -0.3290 12 FE 4f3- 0.0017 -0.0024 0.0005 0.0009 0.0008 -0.0002 0.0050 -0.0013 -0.0009 13 FE 4f2- 0.0021 0.0016 0.0066 0.0019 -0.0002 0.0050 -0.0003 -0.0011 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0023 0.0091 0.0000 0.0022 0.0021 15 O23 2pz -0.2084 -0.1407 -0.2761 0.1076 -0.1446 -0.3539 0.0019 0.1283 -0.2396 16 O23 2pz -0.4904 -0.3743 -0.8890 0.0875 0.0574 -0.3966 -0.0048 -0.2989 0.5660 17 O23 2pz 1.9279 -3.7965 -0.5415 0.9404 1.3104 -0.0510 -0.0059 -1.1542 -0.9429 18 N1 1s 0.1604 -0.0086 -0.1368 -0.2187 -0.0013 -0.0440 0.0003 0.0219 -0.0273 19 N1 2px -0.0358 -0.1407 -0.0106 0.7138 0.2744 0.2901 -1.3923 1.0538 -0.1201 20 N1 2px -0.6101 -2.3906 0.4063 -0.7360 0.5887 -0.1617 0.9871 -1.3665 -0.0175 21 N1 2py 0.0338 -0.0335 -0.1210 0.8590 0.1523 0.5306 0.8041 0.1220 1.2415 22 N1 2py -0.6687 -0.4890 0.0785 -1.9471 0.2473 -0.0610 -0.5686 0.0920 -1.3894 23 N1 2pz -0.1711 0.1604 -0.1790 0.8649 -0.2326 0.5574 -0.0037 -1.0892 -1.1013 24 N1 2pz -1.8913 1.6842 -1.4623 -1.7806 -0.2621 -0.1676 0.0096 1.5549 0.9009 25 N2 2py 0.0478 0.1051 -0.0514 -0.1889 -0.1619 0.0146 -0.8204 -0.8303 0.7122 26 N2 2py 0.1935 1.8252 -0.3127 -0.3359 -0.3858 0.1092 0.5914 1.2146 -0.6707 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3 uu2 uu uuu uu 1.000000 1.000000 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.04 0.24 Integral section 0.00 0.00 Orbital transfm. 0.03 0.05 3-part. density 0.97 1.21 Integral section 0.21 0.50 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 9 12 13 12 Cond nr: .12E+10 8.8 8.8 8.8 CPU sec: 1.5 0.9 1.2 1.2 4.8 Case VJTIP Size: 18 12 13 12 Reduced: 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 6 10 10 10 Cond nr: .12E+08 .12E+07 .12E+07 .12E+07 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 26 24 26 24 Cond nr: 48. 34. 34. 34. CPU sec: 2.8 0.7 0.9 0.8 5.1 Case AIVX Size: 52 48 52 48 Reduced: 26 24 26 24 Cond nr: .85E+07 .47E+07 .47E+07 .47E+07 CPU sec: 0.1 0.0 0.0 0.0 0.1 Case VJAIP Size: 3 2 3 2 Reduced: 2 2 3 2 Cond nr: .12E+07 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 2 2 3 2 Cond nr: .12E+07 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 3 2 3 2 Cond nr: .62E+07 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.5 1.2 1.2 1.2 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 4.3 1.7 2.1 1.9 10.0 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 2990299 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.020000-0.048866-0.072724-0.225953-0.130163-0.103215-0.177524-0.584290-1.322736 0.010966 2 0.019814-0.049114-0.073162-0.225543-0.130413-0.103450-0.177630-0.584559-1.324057 0.002238 3 0.019813-0.049113-0.073193-0.225530-0.130393-0.103462-0.177642-0.584543-1.324063 0.000758 4 0.019828-0.049094-0.073174-0.225556-0.130383-0.103461-0.177633-0.584529-1.324003 0.000097 5 0.019827-0.049095-0.073176-0.225556-0.130383-0.103462-0.177633-0.584528-1.324006 0.000035 6 0.019827-0.049094-0.073176-0.225558-0.130382-0.103462-0.177633-0.584527-1.324004 0.000015 7 0.019827-0.049094-0.073176-0.225557-0.130382-0.103462-0.177633-0.584527-1.324004 0.000001 8 0.019827-0.049094-0.073176-0.225557-0.130382-0.103462-0.177633-0.584527-1.324004 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00440685 0.00444481 0.00696720 0.00400843 0.01982729 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM -0.00731020 -0.01750646 -0.00701645 -0.01726077 -0.04909388 ATVX -0.04131833 -0.00958135 -0.01318547 -0.00909045 -0.07317559 AIVX -0.05575673 -0.03996920 -0.08998224 -0.03984908 -0.22555725 VJAIP -0.01699820 -0.01631061 -0.02376832 -0.01510917 -0.07218630 VJAIM -0.01392331 -0.01339404 -0.01861596 -0.01226273 -0.05819603 BVATP -0.00693176 -0.00221918 -0.00645941 -0.00220300 -0.01781335 BVATM -0.01705004 -0.02584110 -0.01693540 -0.02582175 -0.08564829 BJATP -0.03006255 -0.01503428 -0.02320158 -0.01457371 -0.08287212 BJATM -0.03492459 -0.01663940 -0.02695491 -0.01624204 -0.09476095 BJAIP -0.16315368 -0.09370842 -0.09020877 -0.04962258 -0.39669345 BJAIM -0.03395967 -0.04762750 -0.05430365 -0.05194321 -0.18783402 Summed: -0.41698220 -0.29338673 -0.36366495 -0.24997006 -1.32400394 Reference energy: -303.5656241974 E2 (Non-variational): -1.3240039373 Shift correction: -0.0199664874 E2 (Variational): -1.3439704248 Total energy: -304.9095946222 Residual norm: 0.0000000624 Reference weight: 0.70984 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1766372284 One Inactive Excited: -0.3833630252 Two Inactive Excited: -0.7640036838 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.29577378 -0.00020123 0.00025633 -0.00000005 VJTU 1 Mu1.0001 In1.005 0.27913289 -0.00055892 0.00067380 -0.00000038 VJTU 1 Mu1.0002 In1.005 0.28908436 0.00034403 -0.00039461 -0.00000014 VJTU 1 Mu1.0003 In1.005 0.29811445 0.00303726 -0.00371699 -0.00001129 VJTU 1 Mu1.0001 In1.006 -0.28828960 -0.00016347 -0.00019761 0.00000003 VJTU 1 Mu1.0002 In1.006 -0.27833813 0.00050480 0.00066746 0.00000034 VJTU 1 Mu1.0003 In1.006 -0.26930804 -0.00001594 -0.00000503 0.00000000 VJTU 1 Mu1.0004 In1.006 -0.25852099 0.00051887 0.00064012 0.00000033 VJTU 1 Mu1.0005 In1.006 -0.25822348 0.00015319 0.00017816 0.00000003 VJTU 1 Mu1.0006 In1.006 -0.19790946 0.00054576 0.00053046 0.00000029 VJTU 1 Mu1.0007 In1.006 -0.06334246 -0.00026010 -0.00006916 0.00000002 VJTU 1 Mu1.0008 In1.006 -0.01102128 0.00011573 0.00001701 0.00000000 VJTU 1 Mu1.0001 In1.007 -0.34863083 0.00187193 0.00226709 0.00000424 VJTU 1 Mu1.0002 In1.007 -0.33867936 -0.00158256 -0.00187043 0.00000296 VJTU 1 Mu1.0003 In1.007 -0.32964927 -0.01526912 -0.01857345 0.00028360 VJTU 1 Mu1.0004 In1.007 -0.31886222 0.00154878 0.00184299 0.00000285 VJTU 1 Mu1.0005 In1.007 -0.31856471 0.00143921 0.00171582 0.00000247 VJTU 1 Mu1.0006 In1.007 -0.25825069 -0.04089958 -0.04618362 0.00188889 VJTU 1 Mu1.0007 In1.007 -0.12368369 -0.00077348 -0.00066380 0.00000051 VJTU 1 Mu1.0008 In1.007 -0.07136251 0.00078374 -0.00223006 -0.00000175 VJTU 1 Mu1.0001 In1.008 -0.43208624 -0.00028188 -0.00039100 0.00000011 VJTU 1 Mu1.0002 In1.008 -0.42213477 0.00011964 0.00014852 0.00000002 VJTU 1 Mu1.0003 In1.008 -0.41310468 0.00010357 0.00011997 0.00000001 VJTU 1 Mu1.0004 In1.008 -0.40231763 0.00010678 0.00013084 0.00000001 VJTU 1 Mu1.0005 In1.008 -0.40202012 0.00029732 0.00040873 0.00000012 VJTU 1 Mu1.0006 In1.008 -0.34170610 0.00020385 0.00025218 0.00000005 VJTU 1 Mu1.0007 In1.008 -0.20713910 0.00006658 0.00009182 0.00000001 VJTU 1 Mu1.0008 In1.008 -0.15481792 0.00003752 0.00005617 0.00000000 VJTU 1 Mu1.0001 In1.009 -0.45970259 0.00083520 0.00104556 0.00000087 VJTU 1 Mu1.0002 In1.009 -0.44975113 -0.00093825 -0.00120852 0.00000113 VJTU 1 Mu1.0003 In1.009 -0.44072103 0.01385689 0.01707304 0.00023658 VJTU 1 Mu1.0004 In1.009 -0.42993399 0.00092806 0.00121115 0.00000112 VJTU 1 Mu1.0005 In1.009 -0.42963647 0.00125466 0.00157293 0.00000197 VJTU 1 Mu1.0006 In1.009 -0.36932245 -0.02889318 -0.03628386 0.00104836 VJTU 1 Mu1.0007 In1.009 -0.23475545 -0.00075121 -0.00396107 0.00000298 VJTU 1 Mu1.0008 In1.009 -0.18243427 0.00018632 -0.00422099 -0.00000079 VJTU 1 Mu1.0001 In1.010 -0.50937729 -0.00122181 -0.00146741 0.00000179 VJTU 1 Mu1.0002 In1.010 -0.49942583 0.00111632 0.00125164 0.00000140 VJTU 1 Mu1.0003 In1.010 -0.49039574 0.02776826 0.03421123 0.00094999 VJTU 1 Mu1.0004 In1.010 -0.47960869 -0.00108822 -0.00124011 0.00000135 VJTU 1 Mu1.0005 In1.010 -0.47931117 -0.00037163 -0.00043653 0.00000016 VJTU 1 Mu1.0006 In1.010 -0.41899716 0.01241971 0.01558084 0.00019351 VJTU 1 Mu1.0007 In1.010 -0.28443015 -0.00010057 -0.00287470 0.00000029 VJTU 1 Mu1.0008 In1.010 -0.23210897 -0.00064763 0.00287448 -0.00000186 VJTU 2 Mu2.0001 In2.002 0.22761678 0.00003677 -0.00004056 0.00000000 VJTU 2 Mu2.0002 In2.002 0.24503473 0.00000074 0.00000030 0.00000000 VJTU 2 Mu2.0003 In2.002 0.28622796 0.00054599 -0.00066517 -0.00000036 VJTU 2 Mu2.0004 In2.002 0.28793079 -0.00230654 0.00279593 -0.00000645 VJTU 2 Mu2.0005 In2.002 0.29735589 -0.00034688 0.00040545 -0.00000014 VJTU 2 Mu2.0006 In2.002 0.29754135 -0.00034060 0.00039789 -0.00000014 VJTU 2 Mu2.0007 In2.002 0.29901535 0.00059856 -0.00073630 -0.00000044 VJTU 2 Mu2.0001 In2.003 -0.40001697 -0.00009956 -0.00012359 0.00000001 VJTU 2 Mu2.0002 In2.003 -0.38259902 -0.00001122 -0.00001516 0.00000000 VJTU 2 Mu2.0003 In2.003 -0.34140579 -0.00177901 -0.00214452 0.00000382 VJTU 2 Mu2.0004 In2.003 -0.33970296 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0.00000015 VJTU 4 Mu4.0004 In4.002 -0.46004751 0.00042923 0.00047242 0.00000020 VJTU 4 Mu4.0005 In4.002 -0.45375750 -0.00016972 -0.00012564 0.00000002 VJTU 4 Mu4.0006 In4.002 -0.45341659 0.01595416 0.02052791 0.00032751 VJTU 4 Mu4.0007 In4.002 -0.44233202 -0.00034350 -0.00055374 0.00000019 VJTU 4 Mu4.0008 In4.002 -0.40143634 0.00015550 0.00029620 0.00000005 VJTU 4 Mu4.0009 In4.002 -0.40090997 -0.01629840 -0.01901398 0.00030990 VJTU 4 Mu4.0010 In4.002 -0.38982541 0.00030585 0.00020907 0.00000006 VJTU 4 Mu4.0011 In4.002 -0.26486896 0.00098592 0.00239419 0.00000236 VJTU 4 Mu4.0012 In4.002 -0.20625779 -0.00025323 -0.00309710 0.00000078 VJTU 4 Mu4.0001 In4.003 -0.52482395 -0.00064352 -0.00080121 0.00000052 VJTU 4 Mu4.0002 In4.003 -0.52346203 0.00058124 0.00073119 0.00000042 VJTU 4 Mu4.0003 In4.003 -0.47231734 0.00173647 0.00204910 0.00000356 VJTU 4 Mu4.0004 In4.003 -0.47114087 0.00185895 0.00221255 0.00000411 VJTU 4 Mu4.0005 In4.003 -0.46485085 -0.00180116 -0.00217315 0.00000391 VJTU 4 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0.00003286 0.00003191 0.00000000 VJTIM 1 Mu1.0002 In1.008 In1.006 -0.23797760 0.00017289 0.00013022 0.00000002 VJTIM 1 Mu1.0003 In1.008 In1.006 -0.22894748 0.00000922 0.00000485 0.00000000 VJTIM 1 Mu1.0004 In1.008 In1.006 -0.21816099 0.00019698 0.00016242 0.00000003 VJTIM 1 Mu1.0005 In1.008 In1.006 -0.21786293 -0.00004317 -0.00004075 0.00000000 VJTIM 1 Mu1.0006 In1.008 In1.006 -0.15754892 0.00001864 0.00000628 0.00000000 VJTIM 1 Mu1.0001 In1.008 In1.007 -0.30827030 0.00016479 0.00016300 0.00000003 VJTIM 1 Mu1.0002 In1.008 In1.007 -0.29831883 -0.00001160 -0.00007837 0.00000000 VJTIM 1 Mu1.0003 In1.008 In1.007 -0.28928871 -0.00027490 -0.00020296 0.00000006 VJTIM 1 Mu1.0004 In1.008 In1.007 -0.27850222 -0.00002243 0.00000942 0.00000000 VJTIM 1 Mu1.0005 In1.008 In1.007 -0.27820416 0.00013998 0.00013596 0.00000002 VJTIM 1 Mu1.0006 In1.008 In1.007 -0.21789015 -0.00042998 -0.00021569 0.00000009 VJTIM 1 Mu1.0001 In1.009 In1.005 0.29187706 -0.00005879 0.00005788 0.00000000 VJTIM 1 Mu1.0001 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0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.40939060 -0.00034550 -0.00042211 0.00000015 VJTIM 1 Mu1.0003 In1.009 In1.008 -0.40036048 -0.00035953 -0.00027116 0.00000010 VJTIM 1 Mu1.0004 In1.009 In1.008 -0.38957398 0.00036926 0.00046035 0.00000017 VJTIM 1 Mu1.0005 In1.009 In1.008 -0.38927593 0.00001768 0.00004254 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.32896192 0.00014516 -0.00006699 -0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.004 0.25884325 0.00002539 -0.00003449 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.004 0.26879472 0.00058399 -0.00056181 -0.00000033 VJTIM 1 Mu1.0003 In1.010 In1.004 0.27782484 0.00041926 -0.00034144 -0.00000014 VJTIM 1 Mu1.0004 In1.010 In1.004 0.28861133 -0.00064388 0.00066192 -0.00000043 VJTIM 1 Mu1.0005 In1.010 In1.004 0.28890939 0.00008942 -0.00010623 -0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.005 0.24220236 0.00002287 -0.00002460 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.005 0.25215383 -0.00055786 0.00055117 -0.00000031 VJTIM 1 Mu1.0003 In1.010 In1.005 0.26118395 -0.00012033 0.00011740 -0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.005 0.27197044 0.00101719 -0.00124785 -0.00000127 VJTIM 1 Mu1.0005 In1.010 In1.005 0.27226850 0.00083416 -0.00095346 -0.00000080 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.32522012 -0.00005288 0.00001471 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.006 -0.31526866 0.00131471 0.00132401 0.00000174 VJTIM 1 Mu1.0003 In1.010 In1.006 -0.30623854 0.00155033 0.00043669 0.00000068 VJTIM 1 Mu1.0004 In1.010 In1.006 -0.29545204 -0.00139468 -0.00148734 0.00000207 VJTIM 1 Mu1.0005 In1.010 In1.006 -0.29515399 0.00003701 0.00007813 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.23483998 0.00069141 0.00015081 0.00000010 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.38556135 -0.00009109 -0.00009409 0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.37560989 0.00109826 0.00119261 0.00000131 VJTIM 1 Mu1.0003 In1.010 In1.007 -0.36657977 0.00020236 0.00021442 0.00000004 VJTIM 1 Mu1.0004 In1.010 In1.007 -0.35579327 -0.00276997 -0.00308909 0.00000856 VJTIM 1 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In2.002 0.27134984 0.00001796 -0.00002194 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.38635004 -0.00299650 -0.00348443 0.00001044 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.37639858 0.00251658 0.00268493 0.00000676 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.36736846 0.00009073 0.00011482 0.00000001 VJTIM 1 Mu1.0004 In2.005 In2.003 -0.35658196 -0.00110735 -0.00127778 0.00000141 VJTIM 1 Mu1.0005 In2.005 In2.003 -0.35628391 -0.00007560 -0.00007997 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.003 -0.29596990 0.00010129 0.00010666 0.00000001 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.49622522 -0.00306807 -0.00343988 0.00001055 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.48627375 0.00295400 0.00284846 0.00000841 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.47724364 0.00014538 0.00014927 0.00000002 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.46645714 0.00002363 0.00004562 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.46615909 -0.00011913 -0.00014367 0.00000002 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.40584508 0.00009403 0.00011631 0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.002 0.20964081 0.00002695 -0.00001897 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.002 0.21959228 0.00082151 -0.00073927 -0.00000061 VJTIM 1 Mu1.0003 In2.006 In2.002 0.22862239 0.00007889 -0.00006619 -0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.002 0.23940889 -0.00092297 0.00092130 -0.00000085 VJTIM 1 Mu1.0005 In2.006 In2.002 0.23970694 0.00006816 -0.00006174 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.41799294 0.00013099 0.00012197 0.00000002 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.40804147 -0.00195786 -0.00207430 0.00000406 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.39901136 -0.00001903 -0.00002654 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.38822486 0.00208149 0.00239498 0.00000499 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.38792681 0.00005972 0.00004036 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.32761280 0.00000212 0.00000105 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52786812 0.00008122 0.00008295 0.00000001 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.51791665 -0.00015792 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In3.004 -0.35779033 0.00002350 0.00001590 0.00000000 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.34700383 0.00002725 0.00003288 0.00000000 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.34670578 0.00009236 0.00011981 0.00000001 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.28639177 -0.00092400 -0.00098371 0.00000091 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.38469654 0.00007111 0.00004621 0.00000000 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.37474507 0.00011683 0.00013147 0.00000002 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.36571496 0.00015838 0.00020470 0.00000003 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.35492846 -0.00010508 -0.00012311 0.00000001 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.35463041 0.00012979 0.00012246 0.00000002 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.29431640 0.00116368 0.00111295 0.00000130 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.47358949 -0.00023614 -0.00022966 0.00000005 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.46363802 0.00003063 0.00005430 0.00000000 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.45460790 -0.00007995 0.00000717 0.00000000 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.44382141 -0.00262922 -0.00303505 0.00000798 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.44352335 -0.00159432 -0.00240839 0.00000384 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.38320934 -0.00023399 -0.00028309 0.00000007 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41244220 -0.00000056 -0.00006252 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.40249074 -0.00001188 -0.00003217 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.39346062 0.00000277 0.00000524 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.38267412 -0.00000841 -0.00002336 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.38237607 0.00001516 0.00009444 0.00000000 VJTIM 1 Mu1.0006 In3.007 In3.004 -0.32206206 0.00002162 0.00001996 0.00000000 VJTIM 1 Mu1.0001 In3.007 In3.005 -0.50133515 -0.00026202 -0.00019248 0.00000005 VJTIM 1 Mu1.0002 In3.007 In3.005 -0.49138368 0.00003158 0.00003042 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.005 -0.48235357 -0.00061964 -0.00052474 0.00000033 VJTIM 1 Mu1.0004 In3.007 In3.005 -0.47156707 0.00001924 0.00002583 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.005 -0.47126901 -0.00032972 -0.00021786 0.00000007 VJTIM 1 Mu1.0006 In3.007 In3.005 -0.41095501 0.00272010 0.00231503 0.00000630 VJTIM 1 Mu1.0001 In3.007 In3.006 -0.50925978 -0.00009199 -0.00001085 0.00000000 VJTIM 1 Mu1.0002 In3.007 In3.006 -0.49930831 -0.00023667 -0.00027808 0.00000007 VJTIM 1 Mu1.0003 In3.007 In3.006 -0.49027819 -0.00071262 -0.00075794 0.00000054 VJTIM 1 Mu1.0004 In3.007 In3.006 -0.47949170 0.00015763 0.00018883 0.00000003 VJTIM 1 Mu1.0005 In3.007 In3.006 -0.47919364 -0.00028319 -0.00025232 0.00000007 VJTIM 1 Mu1.0006 In3.007 In3.006 -0.41887963 -0.00358044 -0.00300015 0.00001074 VJTIM 1 Mu1.0001 In4.003 In4.002 -0.48222018 -0.00097149 -0.00095892 0.00000093 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47226872 0.00162365 0.00171978 0.00000279 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.46323860 -0.00014131 -0.00007732 0.00000001 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.45245210 0.00000587 -0.00000512 0.00000000 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.45215405 -0.00027563 -0.00026688 0.00000007 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.39184004 -0.00029707 -0.00034052 0.00000010 VJTIM 2 Mu2.0001 In2.002 In1.008 0.26797733 0.00000620 -0.00000640 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.008 0.28539527 -0.00000551 0.00000971 0.00000000 VJTIM 2 Mu2.0001 In2.002 In1.009 0.24036097 -0.00007546 0.00006662 -0.00000001 VJTIM 2 Mu2.0002 In2.002 In1.009 0.25777891 0.00058624 -0.00068637 -0.00000040 VJTIM 2 Mu2.0003 In2.002 In1.009 0.29897214 -0.00058359 0.00070680 -0.00000041 VJTIM 2 Mu2.0001 In2.002 In1.010 0.19068627 -0.00018704 0.00017130 -0.00000003 VJTIM 2 Mu2.0002 In2.002 In1.010 0.20810421 0.00059289 -0.00060160 -0.00000036 VJTIM 2 Mu2.0003 In2.002 In1.010 0.24929744 -0.00102162 0.00111073 -0.00000113 VJTIM 2 Mu2.0004 In2.002 In1.010 0.25100028 -0.00006281 0.00006577 0.00000000 VJTIM 2 Mu2.0005 In2.002 In1.010 0.26042537 0.00021777 -0.00013108 -0.00000003 VJTIM 2 Mu2.0006 In2.002 In1.010 0.26061083 0.00167657 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In1.007 -0.25878307 0.00031531 0.00037710 0.00000012 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.21758984 -0.00210569 -0.00210256 0.00000443 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.21588700 -0.00006431 -0.00005254 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.20646192 0.00095669 0.00097511 0.00000093 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.20627646 0.00090968 0.00088751 0.00000081 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.20480245 -0.00191595 -0.00185424 0.00000355 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.15727583 -0.00017788 -0.00011841 0.00000002 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.15395530 -0.00436262 -0.00331871 0.00001448 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.14619128 -0.00517692 -0.00403258 0.00002088 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.35965642 -0.00000323 -0.00000122 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.34223848 0.00000834 0.00001769 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.30104525 0.00018008 0.00018070 0.00000003 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.29934241 0.00024681 0.00018257 0.00000005 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.28991732 0.00000903 0.00007071 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.28973187 0.00000930 -0.00003706 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.28825786 -0.00015292 -0.00014731 0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.24073124 0.00045102 0.00023505 0.00000011 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.23741071 0.00001740 0.00000634 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.22964669 0.00000423 0.00001329 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.38727278 0.00052869 0.00062438 0.00000033 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.36985484 -0.00013614 -0.00019338 0.00000003 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.32866161 0.00235941 0.00269581 0.00000636 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.32695877 0.00011921 0.00013387 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.31753368 -0.00038224 -0.00042406 0.00000016 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.31734822 -0.00438922 -0.00470788 0.00002066 VJTIM 2 Mu2.0007 In2.003 In1.009 -0.31587422 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In2.003 In1.010 -0.30693775 0.00143092 0.00164528 0.00000235 VJTIM 2 Mu2.0001 In2.004 In1.004 0.25832842 -0.00001200 0.00001081 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.27574636 0.00004041 -0.00004805 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24168753 -0.00012329 0.00011660 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25910547 0.00059797 -0.00068901 -0.00000041 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.32573496 -0.00000261 -0.00000037 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.30831702 0.00002040 0.00002494 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.26712379 0.00010394 0.00012150 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.26542095 0.00099406 0.00040774 0.00000041 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.25599586 0.00091914 0.00103174 0.00000095 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.25581040 -0.00083526 -0.00095170 0.00000079 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.25433640 -0.00017242 -0.00017729 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.20680978 -0.00152838 -0.00026621 0.00000041 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.20348924 0.00002142 0.00002358 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.19572523 0.00008968 0.00004998 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.38607619 0.00064263 0.00075421 0.00000048 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.36865825 -0.00015550 -0.00023007 0.00000004 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.32746502 -0.00116905 -0.00134957 0.00000158 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.32576218 -0.00004925 -0.00006335 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.31633709 -0.00439965 -0.00462624 0.00002035 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.31615163 -0.00042271 -0.00048624 0.00000021 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.31467763 0.00242791 0.00274925 0.00000667 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.26715101 -0.00025312 -0.00026652 0.00000007 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.26383047 -0.00275814 -0.00264847 0.00000730 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.25606646 -0.00363009 -0.00390153 0.00001416 VJTIM 2 Mu2.0001 In2.004 In1.008 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VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43683395 0.00003676 0.00003636 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.42740886 -0.00214400 -0.00209282 0.00000449 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.42722340 -0.00210360 -0.00210994 0.00000444 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.42574939 0.00169390 0.00193698 0.00000328 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.37822277 -0.00006263 -0.00006063 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.37490224 -0.00268520 -0.00272832 0.00000733 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.36713822 -0.00301065 -0.00347935 0.00001048 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.54682266 -0.00164783 -0.00178926 0.00000295 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.52940472 -0.00133251 -0.00125535 0.00000167 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.48821148 0.00267895 0.00303068 0.00000812 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.48650865 0.00011911 0.00011474 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.47708356 0.00096589 0.00083176 0.00000080 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.47689810 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0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.25564111 -0.00080281 -0.00018503 0.00000015 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.25232057 0.00007150 0.00005105 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.24455655 0.00004970 0.00003008 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.43490752 -0.00110708 -0.00128086 0.00000142 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.41748958 0.00020712 0.00030047 0.00000006 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.37629635 -0.00066082 -0.00076164 0.00000050 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.37459351 -0.00004068 -0.00001053 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.36516842 0.00486853 0.00528525 0.00002573 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.36498296 0.00115023 0.00124688 0.00000143 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.36350896 -0.00365102 -0.00423056 0.00001545 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.31598234 0.00005222 0.00006788 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.31266180 -0.00393217 -0.00414100 0.00001628 VJTIM 2 Mu2.0010 In2.005 In1.007 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Mu2.0003 In2.005 In1.009 -0.48736811 0.00057583 0.00065418 0.00000038 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.48566527 0.00008351 0.00008773 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.47624019 0.00202593 0.00211755 0.00000429 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.47605473 -0.00103462 -0.00097088 0.00000100 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.47458072 -0.00257540 -0.00295012 0.00000760 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.42705410 0.00008456 0.00010845 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.42373357 -0.00248544 -0.00258491 0.00000642 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.41596955 -0.00152629 -0.00176485 0.00000269 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59565398 0.00225175 0.00234663 0.00000528 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.57823604 0.00054768 0.00061361 0.00000034 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.53704281 0.00115041 0.00129694 0.00000149 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.53533998 0.00003452 0.00004401 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.52591489 -0.00015131 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0.29677938 0.00000203 -0.00000165 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16121330 -0.00000681 0.00000492 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.005 0.17863124 0.00005668 -0.00005149 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.21982448 0.00005299 -0.00004590 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.005 0.22152731 -0.00007752 0.00006256 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.005 0.23095240 -0.00074179 0.00070680 -0.00000052 VJTIM 2 Mu2.0006 In2.006 In1.005 0.23113786 0.00092783 -0.00088080 -0.00000082 VJTIM 2 Mu2.0007 In2.006 In1.005 0.23261186 -0.00007592 0.00007078 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.005 0.28013849 -0.00000138 0.00000322 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.28345902 -0.00003107 0.00003343 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.005 0.29122304 -0.00000557 0.00000613 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.40620918 0.00000065 -0.00001828 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.38879124 -0.00033430 -0.00036714 0.00000012 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.34759801 0.00007930 0.00005290 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.34589517 0.00003722 0.00001298 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.33647008 -0.00228924 -0.00254315 0.00000582 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.33628463 -0.00244053 -0.00280408 0.00000684 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.33481062 0.00008026 0.00005584 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.28728400 0.00000945 0.00000338 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.28396347 0.00111450 0.00117002 0.00000130 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.27619945 0.00001357 0.00002576 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.46655041 0.00002374 0.00002813 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.44913247 -0.00002101 -0.00005674 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.40793924 0.00006550 0.00004651 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.40623640 0.00001395 0.00002119 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.39681131 0.00178723 0.00197917 0.00000354 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.39662586 -0.00206837 -0.00231852 0.00000480 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.39515185 0.00002969 0.00006216 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.34762523 -0.00000834 -0.00000873 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.34430470 0.00006156 0.00007908 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.33654068 0.00001519 0.00001903 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.55000582 -0.00008354 -0.00001947 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.53258788 0.00057790 0.00049188 0.00000028 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.49139465 0.00003836 0.00004630 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.48969181 -0.00000238 0.00000124 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.48026672 0.00076810 0.00087491 0.00000067 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.48008127 0.00082210 0.00095863 0.00000079 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.47860726 0.00005022 0.00005311 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.43108064 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In2.006 In1.010 -0.62729688 -0.00005466 -0.00005504 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.60987894 -0.00002439 -0.00002560 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.56868571 -0.00001954 -0.00002521 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.56698287 -0.00001685 -0.00000900 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.55755778 0.00056631 0.00058514 0.00000033 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.55737232 -0.00058058 -0.00062513 0.00000036 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.55589832 -0.00000515 -0.00000522 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.50837170 -0.00000873 -0.00001074 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.50505116 -0.00001888 -0.00001441 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.49728715 -0.00000607 -0.00000722 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.42947470 -0.00000170 -0.00000815 0.00000000 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.41205676 0.00000012 0.00000709 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.37086352 0.00014851 0.00018139 0.00000003 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.36916069 -0.00007166 0.00004749 0.00000000 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.35973560 0.00003119 0.00004724 0.00000000 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.35955014 -0.00000690 -0.00000473 0.00000000 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.35807614 -0.00012954 -0.00015445 0.00000002 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.31054951 0.00034099 0.00024219 0.00000008 VJTIM 2 Mu2.0009 In4.002 In3.004 -0.30722898 0.00000814 0.00000485 0.00000000 VJTIM 2 Mu2.0010 In4.002 In3.004 -0.29946496 -0.00002011 -0.00002606 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.005 -0.51836764 0.00015190 0.00020601 0.00000003 VJTIM 2 Mu2.0002 In4.002 In3.005 -0.50094970 0.00133787 0.00151979 0.00000203 VJTIM 2 Mu2.0003 In4.002 In3.005 -0.45975647 -0.00050687 -0.00053703 0.00000027 VJTIM 2 Mu2.0004 In4.002 In3.005 -0.45805363 -0.00009799 -0.00006433 0.00000001 VJTIM 2 Mu2.0005 In4.002 In3.005 -0.44862854 0.00227575 0.00263580 0.00000600 VJTIM 2 Mu2.0006 In4.002 In3.005 -0.44844309 0.00152365 0.00187928 0.00000286 VJTIM 2 Mu2.0007 In4.002 In3.005 -0.44696908 -0.00116358 -0.00127142 0.00000148 VJTIM 2 Mu2.0008 In4.002 In3.005 -0.39944246 -0.00006538 -0.00008470 0.00000001 VJTIM 2 Mu2.0009 In4.002 In3.005 -0.39612193 0.00232053 0.00300923 0.00000698 VJTIM 2 Mu2.0010 In4.002 In3.005 -0.38835791 0.00110089 0.00146794 0.00000162 VJTIM 2 Mu2.0001 In4.002 In3.006 -0.52629227 -0.00016681 -0.00011400 0.00000002 VJTIM 2 Mu2.0002 In4.002 In3.006 -0.50887433 -0.00103580 -0.00110288 0.00000114 VJTIM 2 Mu2.0003 In4.002 In3.006 -0.46768110 -0.00019529 -0.00016452 0.00000003 VJTIM 2 Mu2.0004 In4.002 In3.006 -0.46597826 0.00016002 0.00009788 0.00000002 VJTIM 2 Mu2.0005 In4.002 In3.006 -0.45655317 -0.00249231 -0.00290677 0.00000724 VJTIM 2 Mu2.0006 In4.002 In3.006 -0.45636771 -0.00060614 -0.00079437 0.00000048 VJTIM 2 Mu2.0007 In4.002 In3.006 -0.45489371 0.00106148 0.00140535 0.00000149 VJTIM 2 Mu2.0008 In4.002 In3.006 -0.40736709 0.00016804 0.00019447 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VJTIM 3 Mu3.0006 In4.002 In2.003 -0.32101367 0.00014437 0.00017382 0.00000003 VJTIM 3 Mu3.0007 In4.002 In2.003 -0.30992912 -0.00021162 -0.00031078 0.00000007 VJTIM 3 Mu3.0008 In4.002 In2.003 -0.28885056 -0.00309194 -0.00318204 0.00000984 VJTIM 3 Mu3.0009 In4.002 In2.003 -0.26869251 0.00131325 0.00142134 0.00000187 VJTIM 3 Mu3.0010 In4.002 In2.003 -0.25760796 -0.00170376 -0.00188081 0.00000320 VJTIM 3 Mu3.0001 In4.002 In2.004 -0.50984352 -0.00019939 -0.00038938 0.00000008 VJTIM 3 Mu3.0002 In4.002 In2.004 -0.49120286 -0.00011530 -0.00014766 0.00000002 VJTIM 3 Mu3.0003 In4.002 In2.004 -0.45733691 -0.00028986 -0.00054914 0.00000016 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.45123235 0.00005516 0.00023363 0.00000001 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.43888170 0.00006285 0.00005780 0.00000000 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.43088885 -0.00059638 -0.00066885 0.00000040 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.41980430 0.00084364 0.00099686 0.00000084 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.39872573 0.00023371 0.00055276 0.00000013 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.37856769 0.00020665 0.00021620 0.00000004 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.36748314 -0.00026352 -0.00029714 0.00000008 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.55867485 0.00071621 0.00089349 0.00000064 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.54003419 0.00020686 0.00023940 0.00000005 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.50616823 0.00185698 0.00207420 0.00000385 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.50006368 0.00204012 0.00218600 0.00000446 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.48771303 -0.00014128 -0.00017951 0.00000003 VJTIM 3 Mu3.0006 In4.002 In2.005 -0.47972018 0.00094739 0.00096950 0.00000092 VJTIM 3 Mu3.0007 In4.002 In2.005 -0.46863563 -0.00138339 -0.00153224 0.00000212 VJTIM 3 Mu3.0008 In4.002 In2.005 -0.44755706 0.00050213 0.00076268 0.00000038 VJTIM 3 Mu3.0009 In4.002 In2.005 -0.42739902 -0.00047887 -0.00054087 0.00000026 VJTIM 3 Mu3.0010 In4.002 In2.005 -0.41631447 0.00083279 0.00098492 0.00000082 VJTIM 3 Mu3.0001 In4.002 In2.006 -0.59031774 0.00027284 0.00031213 0.00000009 VJTIM 3 Mu3.0002 In4.002 In2.006 -0.57167708 -0.00039205 -0.00046115 0.00000018 VJTIM 3 Mu3.0003 In4.002 In2.006 -0.53781113 -0.00019207 -0.00016758 0.00000003 VJTIM 3 Mu3.0004 In4.002 In2.006 -0.53170657 -0.00200778 -0.00207370 0.00000416 VJTIM 3 Mu3.0005 In4.002 In2.006 -0.51935592 0.00017853 0.00016678 0.00000003 VJTIM 3 Mu3.0006 In4.002 In2.006 -0.51136307 -0.00192215 -0.00197798 0.00000380 VJTIM 3 Mu3.0007 In4.002 In2.006 -0.50027852 0.00264369 0.00293964 0.00000777 VJTIM 3 Mu3.0008 In4.002 In2.006 -0.47919996 0.00043935 0.00045228 0.00000020 VJTIM 3 Mu3.0009 In4.002 In2.006 -0.45904191 0.00041382 0.00043391 0.00000018 VJTIM 3 Mu3.0010 In4.002 In2.006 -0.44795736 -0.00055819 -0.00062732 0.00000035 VJTIM 3 Mu3.0001 In4.003 In2.002 0.21657205 -0.00023537 0.00022695 -0.00000005 VJTIM 3 Mu3.0002 In4.003 In2.002 0.23521271 0.00000833 -0.00000106 0.00000000 VJTIM 3 Mu3.0003 In4.003 In2.002 0.26907867 -0.00070660 0.00072314 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Mu3.0003 In4.003 In2.005 -0.51726159 0.00417523 0.00461038 0.00001925 VJTIM 3 Mu3.0004 In4.003 In2.005 -0.51115703 0.00414909 0.00419100 0.00001739 VJTIM 3 Mu3.0005 In4.003 In2.005 -0.49880638 -0.00031984 -0.00033586 0.00000011 VJTIM 3 Mu3.0006 In4.003 In2.005 -0.49081353 0.00058704 0.00057294 0.00000034 VJTIM 3 Mu3.0007 In4.003 In2.005 -0.47972898 -0.00076662 -0.00084571 0.00000065 VJTIM 3 Mu3.0008 In4.003 In2.005 -0.45865042 -0.00141562 -0.00095205 0.00000135 VJTIM 3 Mu3.0009 In4.003 In2.005 -0.43849237 -0.00024841 -0.00024815 0.00000006 VJTIM 3 Mu3.0010 In4.003 In2.005 -0.42740782 0.00040048 0.00046911 0.00000019 VJTIM 3 Mu3.0001 In4.003 In2.006 -0.60141110 0.00040076 0.00029656 0.00000012 VJTIM 3 Mu3.0002 In4.003 In2.006 -0.58277044 -0.00052961 -0.00046410 0.00000025 VJTIM 3 Mu3.0003 In4.003 In2.006 -0.54890448 -0.00025279 -0.00022768 0.00000006 VJTIM 3 Mu3.0004 In4.003 In2.006 -0.54279993 -0.00104268 -0.00102192 0.00000107 VJTIM 3 Mu3.0005 In4.003 In2.006 -0.53044928 0.00017492 0.00015530 0.00000003 VJTIM 3 Mu3.0006 In4.003 In2.006 -0.52245643 -0.00134205 -0.00134674 0.00000181 VJTIM 3 Mu3.0007 In4.003 In2.006 -0.51137188 0.00131890 0.00143280 0.00000189 VJTIM 3 Mu3.0008 In4.003 In2.006 -0.49029331 0.00025277 0.00024683 0.00000006 VJTIM 3 Mu3.0009 In4.003 In2.006 -0.47013527 0.00023394 0.00024499 0.00000006 VJTIM 3 Mu3.0010 In4.003 In2.006 -0.45905072 -0.00028799 -0.00032059 0.00000009 VJTIM 4 Mu4.0001 In3.004 In2.003 -0.29970504 -0.00006893 -0.00010976 0.00000001 VJTIM 4 Mu4.0002 In3.004 In2.003 -0.29834312 -0.00005447 -0.00009383 0.00000001 VJTIM 4 Mu4.0003 In3.004 In2.003 -0.24719843 -0.00048989 -0.00051320 0.00000025 VJTIM 4 Mu4.0004 In3.004 In2.003 -0.24602196 -0.00041546 -0.00042753 0.00000018 VJTIM 4 Mu4.0005 In3.004 In2.003 -0.23973195 -0.00002877 0.00000944 0.00000000 VJTIM 4 Mu4.0006 In3.004 In2.003 -0.23939103 0.00015914 0.00014643 0.00000002 VJTIM 4 Mu4.0007 In3.004 In2.003 -0.22830648 0.00004368 0.00009437 0.00000000 VJTIM 4 Mu4.0008 In3.004 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0.00000006 VJTIM 4 Mu4.0001 In3.004 In2.005 -0.45841155 -0.00025077 -0.00025475 0.00000006 VJTIM 4 Mu4.0002 In3.004 In2.005 -0.45704963 -0.00021298 -0.00023941 0.00000005 VJTIM 4 Mu4.0003 In3.004 In2.005 -0.40590493 0.00017682 0.00017365 0.00000003 VJTIM 4 Mu4.0004 In3.004 In2.005 -0.40472847 0.00018317 0.00019621 0.00000004 VJTIM 4 Mu4.0005 In3.004 In2.005 -0.39843846 0.00071581 0.00078008 0.00000056 VJTIM 4 Mu4.0006 In3.004 In2.005 -0.39809754 0.00113661 0.00103215 0.00000117 VJTIM 4 Mu4.0007 In3.004 In2.005 -0.38701298 0.00091983 0.00097576 0.00000090 VJTIM 4 Mu4.0008 In3.004 In2.005 -0.34611730 -0.00041652 -0.00047686 0.00000020 VJTIM 4 Mu4.0009 In3.004 In2.005 -0.34559092 -0.00051807 -0.00034208 0.00000018 VJTIM 4 Mu4.0010 In3.004 In2.005 -0.33450637 -0.00056115 -0.00063755 0.00000036 VJTIM 4 Mu4.0001 In3.004 In2.006 -0.49005444 -0.00061113 -0.00055727 0.00000034 VJTIM 4 Mu4.0002 In3.004 In2.006 -0.48869252 0.00057891 0.00054938 0.00000032 VJTIM 4 Mu4.0003 In3.004 In2.006 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0.00000001 VJTIM 4 Mu4.0010 In3.006 In2.005 -0.43132394 0.00403604 0.00471545 0.00001903 VJTIM 4 Mu4.0001 In3.006 In2.006 -0.58687201 0.00029309 0.00019612 0.00000006 VJTIM 4 Mu4.0002 In3.006 In2.006 -0.58551010 0.00033419 0.00024516 0.00000008 VJTIM 4 Mu4.0003 In3.006 In2.006 -0.53436540 -0.00009165 -0.00007645 0.00000001 VJTIM 4 Mu4.0004 In3.006 In2.006 -0.53318894 0.00000994 0.00003700 0.00000000 VJTIM 4 Mu4.0005 In3.006 In2.006 -0.52689893 -0.00008679 -0.00007839 0.00000001 VJTIM 4 Mu4.0006 In3.006 In2.006 -0.52655801 -0.00043862 -0.00040747 0.00000018 VJTIM 4 Mu4.0007 In3.006 In2.006 -0.51547345 -0.00001113 0.00000319 0.00000000 VJTIM 4 Mu4.0008 In3.006 In2.006 -0.47457777 0.00005316 0.00005980 0.00000000 VJTIM 4 Mu4.0009 In3.006 In2.006 -0.47405139 0.00005311 0.00005264 0.00000000 VJTIM 4 Mu4.0010 In3.006 In2.006 -0.46296684 -0.00002117 -0.00002638 0.00000000 VJTIM 4 Mu4.0001 In3.007 In2.002 0.20336547 0.00017833 -0.00015344 -0.00000003 VJTIM 4 Mu4.0002 In3.007 In2.002 0.20472739 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0.00000025 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.58297478 -0.00052089 -0.00041273 0.00000021 VJTIM 4 Mu4.0002 In3.007 In2.005 -0.58161287 -0.00053356 -0.00047351 0.00000025 VJTIM 4 Mu4.0003 In3.007 In2.005 -0.53046817 0.00024623 0.00016657 0.00000004 VJTIM 4 Mu4.0004 In3.007 In2.005 -0.52929171 0.00021277 0.00015627 0.00000003 VJTIM 4 Mu4.0005 In3.007 In2.005 -0.52300169 0.00136119 0.00144519 0.00000197 VJTIM 4 Mu4.0006 In3.007 In2.005 -0.52266077 0.00270353 0.00193115 0.00000522 VJTIM 4 Mu4.0007 In3.007 In2.005 -0.51157622 0.00161950 0.00165385 0.00000268 VJTIM 4 Mu4.0008 In3.007 In2.005 -0.47068053 -0.00090404 -0.00104592 0.00000095 VJTIM 4 Mu4.0009 In3.007 In2.005 -0.47015416 -0.00174946 -0.00097275 0.00000170 VJTIM 4 Mu4.0010 In3.007 In2.005 -0.45906961 -0.00104458 -0.00119174 0.00000124 VJTIM 4 Mu4.0001 In3.007 In2.006 -0.61461768 -0.00099793 -0.00080718 0.00000081 VJTIM 4 Mu4.0002 In3.007 In2.006 -0.61325576 0.00098603 0.00082952 0.00000082 VJTIM 4 Mu4.0003 In3.007 In2.006 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0.00218493 0.00216074 0.00000472 VJTIM 4 Mu4.0001 In4.002 In1.007 -0.38991465 -0.00102086 -0.00114982 0.00000117 VJTIM 4 Mu4.0002 In4.002 In1.007 -0.38855273 0.00030050 0.00034089 0.00000010 VJTIM 4 Mu4.0003 In4.002 In1.007 -0.33740803 -0.00119420 -0.00147473 0.00000176 VJTIM 4 Mu4.0004 In4.002 In1.007 -0.33623157 -0.00131233 -0.00129281 0.00000170 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.32994156 -0.00068983 -0.00077082 0.00000053 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.32960064 -0.00021784 -0.00024501 0.00000005 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.31851609 -0.00180257 -0.00194003 0.00000350 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.27762040 0.00264796 0.00284187 0.00000753 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.27709402 -0.00138202 -0.00147342 0.00000204 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.26600947 -0.00044448 -0.00062482 0.00000028 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.47337006 0.00014387 0.00013238 0.00000002 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.47200814 0.00012781 0.00012487 0.00000002 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.42086344 0.00022684 0.00029445 0.00000007 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.41968698 0.00021063 0.00028354 0.00000006 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.41339697 -0.00015813 -0.00015495 0.00000002 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.41305605 0.00012418 0.00000356 0.00000000 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.40197149 -0.00020273 -0.00014693 0.00000003 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.36107581 -0.00071240 -0.00087228 0.00000062 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.36054943 0.00093062 0.00100467 0.00000093 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.34946488 -0.00086341 -0.00105460 0.00000091 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.50098641 0.00147124 0.00149576 0.00000220 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.49962449 -0.00142995 -0.00135822 0.00000194 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.44847980 0.00098508 0.00123143 0.00000121 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.44730333 -0.00072605 -0.00075236 0.00000055 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.44101332 0.00296429 0.00330539 0.00000980 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.44067240 0.00053710 0.00059022 0.00000032 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.42958785 -0.00241703 -0.00279227 0.00000675 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.38869216 0.00069833 0.00066557 0.00000046 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.38816579 -0.00021661 -0.00020904 0.00000005 VJTIM 4 Mu4.0010 In4.002 In1.009 -0.37708124 -0.00105111 -0.00133755 0.00000141 VJTIM 4 Mu4.0001 In4.002 In1.010 -0.55066111 0.00175664 0.00180596 0.00000317 VJTIM 4 Mu4.0002 In4.002 In1.010 -0.54929919 -0.00117385 -0.00109696 0.00000129 VJTIM 4 Mu4.0003 In4.002 In1.010 -0.49815450 0.00153574 0.00178653 0.00000274 VJTIM 4 Mu4.0004 In4.002 In1.010 -0.49697804 0.00046169 0.00049415 0.00000023 VJTIM 4 Mu4.0005 In4.002 In1.010 -0.49068802 0.00388771 0.00423278 0.00001646 VJTIM 4 Mu4.0006 In4.002 In1.010 -0.49034710 0.00094693 0.00090814 0.00000086 VJTIM 4 Mu4.0007 In4.002 In1.010 -0.47926255 -0.00088822 -0.00085573 0.00000076 VJTIM 4 Mu4.0008 In4.002 In1.010 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Mu4.0007 In4.003 In1.005 0.29815428 0.00046744 -0.00056494 -0.00000026 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.34066677 -0.00004017 -0.00002642 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.33930485 -0.00002090 0.00000155 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.28816015 -0.00052577 -0.00046363 0.00000024 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.28698369 -0.00047776 -0.00040273 0.00000019 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.28069368 -0.00012101 -0.00002969 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.28035276 -0.00106545 -0.00041084 0.00000044 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.26926821 -0.00001454 0.00007475 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.22837252 0.00071431 0.00074964 0.00000054 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.22784615 -0.00394306 -0.00185555 0.00000732 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.21676159 0.00117905 0.00111486 0.00000131 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.40100800 -0.00094787 -0.00110328 0.00000105 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.39964608 0.00011341 0.00012123 0.00000001 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.34850139 -0.00262426 -0.00302914 0.00000795 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.34732492 -0.00041343 -0.00029916 0.00000012 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.34103491 -0.00073326 -0.00081909 0.00000060 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.34069399 -0.00013659 -0.00017560 0.00000002 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.32960944 -0.00217849 -0.00249484 0.00000543 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.28871375 0.00717114 0.00732646 0.00005254 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.28818738 -0.00122693 -0.00128118 0.00000157 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.27710283 -0.00542006 -0.00611103 0.00003312 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.48446341 0.00009998 0.00006724 0.00000001 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.48310149 0.00009323 0.00007018 0.00000001 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.43195679 0.00022788 0.00022640 0.00000005 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.43078033 0.00019073 0.00017567 0.00000003 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.42449032 -0.00005364 -0.00005358 0.00000000 VJTIM 4 Mu4.0006 In4.003 In1.008 -0.42414940 0.00035151 0.00022017 0.00000008 VJTIM 4 Mu4.0007 In4.003 In1.008 -0.41306485 -0.00007564 -0.00007523 0.00000001 VJTIM 4 Mu4.0008 In4.003 In1.008 -0.37216916 -0.00031461 -0.00037366 0.00000012 VJTIM 4 Mu4.0009 In4.003 In1.008 -0.37164279 0.00074785 0.00052862 0.00000040 VJTIM 4 Mu4.0010 In4.003 In1.008 -0.36055823 -0.00033797 -0.00038835 0.00000013 VJTIM 4 Mu4.0001 In4.003 In1.009 -0.51207977 0.00124701 0.00138006 0.00000172 VJTIM 4 Mu4.0002 In4.003 In1.009 -0.51071785 -0.00063965 -0.00055070 0.00000035 VJTIM 4 Mu4.0003 In4.003 In1.009 -0.45957315 0.00263889 0.00308218 0.00000813 VJTIM 4 Mu4.0004 In4.003 In1.009 -0.45839669 -0.00036474 -0.00022942 0.00000008 VJTIM 4 Mu4.0005 In4.003 In1.009 -0.45210668 0.00484159 0.00497345 0.00002408 VJTIM 4 Mu4.0006 In4.003 In1.009 -0.45176576 0.00030354 0.00033275 0.00000010 VJTIM 4 Mu4.0007 In4.003 In1.009 -0.44068121 -0.00225255 -0.00257313 0.00000580 VJTIM 4 Mu4.0008 In4.003 In1.009 -0.39978552 0.00503823 0.00508750 0.00002563 VJTIM 4 Mu4.0009 In4.003 In1.009 -0.39925914 -0.00013406 -0.00010217 0.00000001 VJTIM 4 Mu4.0010 In4.003 In1.009 -0.38817459 -0.00475246 -0.00560316 0.00002663 VJTIM 4 Mu4.0001 In4.003 In1.010 -0.56175447 0.00219181 0.00226795 0.00000497 VJTIM 4 Mu4.0002 In4.003 In1.010 -0.56039255 -0.00093898 -0.00081129 0.00000076 VJTIM 4 Mu4.0003 In4.003 In1.010 -0.50924785 0.00436006 0.00499348 0.00002177 VJTIM 4 Mu4.0004 In4.003 In1.010 -0.50807139 0.00026943 0.00013570 0.00000004 VJTIM 4 Mu4.0005 In4.003 In1.010 -0.50178138 0.00482148 0.00497784 0.00002400 VJTIM 4 Mu4.0006 In4.003 In1.010 -0.50144046 0.00059970 0.00054896 0.00000033 VJTIM 4 Mu4.0007 In4.003 In1.010 -0.49035591 -0.00006125 0.00000129 0.00000000 VJTIM 4 Mu4.0008 In4.003 In1.010 -0.44946022 -0.00438536 -0.00446958 0.00001960 VJTIM 4 Mu4.0009 In4.003 In1.010 -0.44893384 -0.00018317 -0.00014602 0.00000003 VJTIM 4 Mu4.0010 In4.003 In1.010 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0.00011560 -0.00014384 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.27673265 -0.00010160 0.00012398 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29392109 -0.00007934 0.00011095 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24508976 0.00006407 -0.00006011 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.29741094 -0.00060333 0.00078660 -0.00000047 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27711090 0.00117898 -0.00145963 -0.00000172 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28981965 -0.00013033 0.00014784 -0.00000002 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.21344686 0.00000517 -0.00000581 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.26576804 0.00002054 -0.00002576 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.24546801 -0.00195623 0.00227030 -0.00000444 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.29778918 0.00059712 -0.00076822 -0.00000046 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.25817675 0.00000944 -0.00001091 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.28478377 0.00000641 -0.00000711 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27652758 -0.00123182 0.00152046 -0.00000187 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28783054 0.00030550 -0.00035300 -0.00000011 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28975258 -0.00083474 0.00104099 -0.00000087 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27865923 -0.00044417 0.00056531 -0.00000025 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29837915 0.00112298 -0.00141481 -0.00000159 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26610573 -0.00014191 0.00017120 -0.00000002 VJAIP 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29812687 -0.00051618 0.00067020 -0.00000035 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28413753 -0.00007360 0.00010421 -0.00000001 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23446283 -0.00006068 0.00005427 0.00000000 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28696945 0.00055756 -0.00075080 -0.00000042 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26648397 0.00117759 -0.00147707 -0.00000174 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27919272 0.00010697 -0.00011795 -0.00000001 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29662843 -0.00010205 0.00012192 -0.00000001 VJAIP 2 Mu2.0001 Se2.009 In1.010 In1.010 0.29754355 0.00025192 -0.00032040 -0.00000008 VJAIP 2 Mu2.0001 Se2.009 In2.005 In2.005 0.29879481 0.00101707 -0.00131670 -0.00000134 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26715192 0.00115152 -0.00144676 -0.00000167 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.23550903 0.00173458 -0.00202247 -0.00000351 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.28801564 -0.00055121 0.00073310 -0.00000040 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28248227 0.00086241 -0.00110030 -0.00000095 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27455765 -0.00006498 0.00009777 -0.00000001 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27845488 0.00028691 -0.00033433 -0.00000010 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24681198 -0.00001198 0.00001381 0.00000000 VJAIP 2 Mu2.0002 Se3.011 In3.007 In2.006 0.29931860 -0.00000981 0.00001358 0.00000000 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28840981 0.00101912 -0.00130172 -0.00000133 VJAIP 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29967520 0.00032038 -0.00042528 -0.00000014 VJAIP 3 Mu3.0001 Se1.014 In3.006 In1.010 0.29848831 -0.00005371 0.00007520 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27074265 0.00021314 -0.00023421 -0.00000005 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27266469 -0.00002822 0.00003674 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29321423 -0.00006337 0.00008590 -0.00000001 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26157134 0.00001376 -0.00002159 0.00000000 VJAIP 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29359248 0.00021379 -0.00027805 -0.00000006 VJAIP 3 Mu3.0001 Se2.009 In3.006 In2.006 0.29953450 0.00013767 -0.00019198 -0.00000003 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27178884 -0.00051333 0.00065852 -0.00000034 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.27378942 0.00000513 -0.00000910 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.27504068 -0.00000676 0.00001066 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29222912 0.00005002 -0.00006664 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24339779 -0.00005018 0.00006161 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28499562 -0.00005460 0.00007089 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.21175490 0.00000266 -0.00000304 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.27206890 0.00010271 -0.00012583 -0.00000001 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.28315346 -0.00000926 0.00001137 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.25335272 -0.00005260 0.00006343 0.00000000 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.28662314 0.00000036 -0.00000048 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.28309180 0.00000661 -0.00000773 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28433803 0.00005809 -0.00007516 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.005 0.29839920 -0.00001905 0.00002541 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26675630 0.00001977 -0.00002423 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.005 In2.006 0.29877744 0.00016497 -0.00019064 -0.00000003 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29047457 0.00001920 -0.00002854 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25883168 0.00002264 -0.00003234 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29085282 -0.00012215 0.00017400 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26272891 0.00023368 -0.00026011 -0.00000006 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29475005 0.00002593 -0.00002695 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23108601 -0.00000473 0.00000493 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.28969719 0.00001001 -0.00001312 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26310715 -0.00048090 0.00061622 -0.00000030 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27581590 0.00001363 -0.00001772 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29504258 -0.00000966 0.00001208 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28394922 -0.00002597 0.00003832 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29416672 -0.00003463 0.00003884 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29608877 0.00007714 -0.00007117 -0.00000001 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28499541 0.00018271 -0.00023823 -0.00000004 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.26577568 0.00001151 -0.00001186 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28380748 0.00004651 -0.00006205 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23413278 0.00004650 -0.00005702 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29274396 -0.00013724 0.00016673 -0.00000002 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.27573061 -0.00004925 0.00006378 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29629837 -0.00035775 0.00048126 -0.00000017 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27632429 -0.00005567 0.00007362 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24468139 0.00005119 -0.00006166 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.29392109 0.00029929 -0.00038254 -0.00000011 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.24508976 -0.00026212 0.00029620 -0.00000008 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.29741094 -0.00003468 0.00004116 0.00000000 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.27711090 0.00049588 -0.00060533 -0.00000030 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.28981965 0.00029883 -0.00035941 -0.00000011 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.27652758 -0.00049338 0.00059794 -0.00000030 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.28783054 0.00037329 -0.00042301 -0.00000016 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.28975258 -0.00123328 0.00151898 -0.00000187 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.27865923 -0.00064731 0.00079653 -0.00000052 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.29837915 0.00165827 -0.00204130 -0.00000339 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.26610573 0.00000677 -0.00000644 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.005 In1.010 0.29812687 0.00011333 -0.00014782 -0.00000002 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.28413753 0.00027901 -0.00036185 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.23446283 0.00025044 -0.00028276 -0.00000007 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28696945 0.00003105 -0.00003693 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.26648397 0.00045872 -0.00056820 -0.00000026 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.27919272 -0.00029394 0.00035556 -0.00000010 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29662843 0.00018700 -0.00023222 -0.00000004 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.26715192 0.00045866 -0.00057188 -0.00000026 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.28248227 0.00126982 -0.00159605 -0.00000203 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.27455765 -0.00009305 0.00012377 -0.00000001 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.27845488 0.00033673 -0.00038929 -0.00000013 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.24681198 -0.00001559 0.00001761 0.00000000 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.29931860 -0.00000463 0.00000674 0.00000000 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.28840981 0.00150520 -0.00187447 -0.00000282 VJAIM 2 Mu2.0001 Se3.011 In4.003 In1.010 0.29967520 0.00032159 -0.00041948 -0.00000013 VJAIM 3 Mu3.0001 Se1.014 In3.006 In1.010 0.29848831 0.00006110 -0.00008804 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27074265 0.00015490 -0.00016969 -0.00000003 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27266469 -0.00004196 0.00005743 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29321423 0.00002918 -0.00003770 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26157134 -0.00002010 0.00002766 0.00000000 VJAIM 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29359248 -0.00034970 0.00045510 -0.00000016 VJAIM 3 Mu3.0001 Se2.009 In3.006 In2.006 0.29953450 -0.00020855 0.00029069 -0.00000006 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27178884 0.00075667 -0.00096444 -0.00000073 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29222912 -0.00001253 0.00001725 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24339779 -0.00000296 0.00000246 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28499562 0.00000616 -0.00000999 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28433803 -0.00000747 0.00001207 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.005 0.29839920 -0.00006691 0.00010590 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26675630 0.00005079 -0.00006976 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.005 In2.006 0.29877744 -0.00027545 0.00032416 -0.00000009 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29047457 -0.00004391 0.00006753 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.25883168 0.00000010 0.00000042 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29085282 0.00020784 -0.00029100 -0.00000006 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26272891 0.00015884 -0.00017288 -0.00000003 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29475005 -0.00008242 0.00009641 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23108601 -0.00000628 0.00000691 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.28969719 -0.00000114 0.00000135 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26310715 0.00071077 -0.00090518 -0.00000064 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27581590 0.00000537 -0.00000614 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29504258 -0.00007825 0.00012251 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28394922 0.00002181 -0.00002981 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29416672 0.00009629 -0.00011483 -0.00000001 VJAIM 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29608877 -0.00020869 0.00022918 -0.00000005 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28499541 -0.00029197 0.00038260 -0.00000011 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.26577568 0.00000214 -0.00000279 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28380748 -0.00001293 0.00001785 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23413278 0.00000263 -0.00000203 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29274396 -0.00001144 0.00001461 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.27573061 0.00000136 -0.00000293 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29629837 -0.00003398 0.00004541 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27632429 0.00001086 -0.00001589 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9921 1.9914 1.9902 1.9892 1.9872 1.9850 1.9843 1.9787 1.9764 1 FE 1s 0.5833 -0.0987 -0.0003 0.0963 -0.0007 0.0518 -0.0046 -0.1135 -0.0001 -0.1125 2 FE 1s 1.0306 -0.1881 -0.0006 0.1761 -0.0013 0.0974 -0.0083 -0.2063 -0.0002 -0.2293 3 FE 1s 0.6666 -0.1210 -0.0001 0.1543 -0.0017 0.0973 -0.0092 -0.2261 -0.0004 -0.1601 4 FE 1s 0.0713 0.1558 0.0002 -0.0727 0.0017 -0.1127 0.0006 0.0341 -0.0014 0.2122 5 FE 1s -0.0118 -0.0202 -0.0001 -0.0097 -0.0003 0.0119 0.0008 0.0185 0.0007 -0.0560 6 FE 1s 0.0063 -0.0086 -0.0001 -0.0136 0.0003 -0.0092 0.0019 0.0442 0.0001 0.0058 7 FE 2px 0.0000 0.0002 0.0593 -0.0002 0.1145 0.0031 -0.0904 0.0038 -0.0125 0.0005 8 FE 2px 0.0000 0.0014 0.3885 -0.0014 0.7577 0.0206 -0.6064 0.0253 -0.0852 0.0035 9 FE 2px -0.0001 0.0006 0.2134 -0.0007 0.3745 0.0105 -0.3451 0.0145 -0.0268 0.0013 10 FE 2px 0.0001 -0.0007 0.0685 -0.0010 0.0475 -0.0006 0.1137 -0.0052 0.0192 -0.0010 11 FE 2px 0.0001 0.0000 0.0355 -0.0008 0.1474 0.0003 0.2611 -0.0118 -0.0568 0.0006 12 FE 2pz 0.0000 -0.0734 -0.0019 -0.1148 0.0007 -0.0155 -0.0038 -0.0717 -0.0003 0.0372 13 FE 2pz 0.0001 -0.4824 -0.0129 -0.7601 0.0044 -0.1032 -0.0255 -0.4829 -0.0018 0.2552 14 FE 2pz -0.0069 -0.2602 -0.0068 -0.3862 0.0018 -0.0359 -0.0148 -0.2931 -0.0009 0.1152 15 FE 2pz 0.0185 -0.0977 -0.0008 -0.0771 0.0018 -0.0238 0.0115 0.2638 0.0005 -0.0708 16 FE 2pz 0.0258 -0.0109 -0.0005 -0.0586 0.0016 -0.0618 0.0065 0.1637 -0.0001 0.0148 17 FE 3d0 -0.0092 0.0046 -0.0002 0.2386 0.0204 -1.1292 -0.0220 -0.2291 -0.0091 -0.0781 18 FE 3d0 0.0023 0.0052 -0.0001 0.0829 0.0074 -0.4102 -0.0073 -0.0659 -0.0033 -0.0190 19 FE 3d0 0.0036 0.0005 -0.0002 -0.0109 0.0008 -0.0566 -0.0002 0.0095 0.0003 -0.0109 20 FE 3d1+ 0.0001 0.0005 -0.0355 0.0005 0.0489 0.0003 0.0608 -0.0028 -0.0594 0.0031 21 FE 3d1+ 0.0000 0.0005 -0.0222 0.0001 0.0594 0.0006 0.0811 -0.0035 -0.0479 0.0017 22 FE 3d1+ 0.0001 0.0000 0.0229 -0.0004 0.0946 0.0006 0.1700 -0.0078 -0.0456 0.0009 23 FE 3d2+ 0.0001 -0.0002 0.0160 -0.0011 -0.0369 0.0043 -0.0413 0.0028 -0.0700 -0.0009 24 FE 3d2+ 0.0002 -0.0004 0.0080 -0.0003 -0.0390 0.0019 -0.0504 0.0024 -0.0503 -0.0010 25 FE 3d2+ -0.0002 -0.0003 -0.0162 0.0005 -0.1072 -0.0001 -0.1908 0.0086 0.0392 -0.0017 26 FE 4f0 -0.0002 0.0000 0.0001 -0.0022 0.0006 0.0029 0.0010 -0.0009 -0.0001 0.0005 27 FE 4f1+ -0.0001 0.0000 0.0007 0.0002 -0.0014 0.0001 0.0014 -0.0007 0.0008 -0.0001 28 FE 4f2+ 0.0001 -0.0001 -0.0020 -0.0004 -0.0003 -0.0002 -0.0013 0.0008 0.0034 0.0001 29 FE 4f3+ 0.0001 0.0015 0.0001 -0.0001 0.0001 0.0003 -0.0002 -0.0008 0.0000 0.0008 30 H1 1s 0.0000 0.0393 0.0649 -0.0471 -0.0673 -0.0179 -0.0152 -0.0072 -0.0011 -0.1286 31 H1 1s 0.0002 -0.0105 0.0143 -0.0175 0.0392 -0.0133 0.0884 0.0310 -0.0099 -0.0533 32 H2 1s 0.0000 0.0815 -0.0653 -0.0929 0.0681 -0.0320 0.0137 -0.0164 0.0017 -0.2700 33 H2 1s 0.0004 -0.0205 -0.0151 -0.0345 -0.0378 -0.0263 -0.0843 0.0738 0.0109 -0.1127 34 O1 1s -0.0322 -0.2075 -0.3226 0.1272 0.1681 0.0135 -0.0261 0.0528 0.0279 0.0011 35 O1 1s 0.0376 0.2399 0.3928 -0.1508 -0.1529 0.0077 0.1075 -0.0580 -0.0760 0.0126 36 O1 2px -0.0164 -0.0208 -0.0181 -0.0401 -0.0551 -0.0106 -0.0352 0.0106 0.0013 -0.2608 37 O1 2px -0.0163 -0.0185 -0.0381 -0.0187 -0.0556 -0.0181 -0.0702 -0.0131 0.0066 -0.2078 38 O1 2px 0.0002 0.0205 -0.0132 -0.0001 -0.0806 -0.0129 -0.1293 -0.0262 0.0151 -0.0139 39 O23 1s -0.0643 -0.4268 0.3197 0.2445 -0.1649 0.0152 0.0330 0.1006 -0.0276 -0.0006 40 O23 1s 0.0751 0.4944 -0.3897 -0.2899 0.1487 0.0284 -0.1143 -0.1003 0.0755 0.0312 41 O23 2px 0.0164 0.0203 0.0418 0.0413 0.0034 0.0053 0.0063 -0.0120 0.7044 0.2757 42 O23 2px 0.0164 0.0185 0.0174 0.0202 -0.0126 0.0143 -0.0376 0.0156 0.5921 0.2207 43 O23 2px -0.0004 -0.0207 -0.0334 0.0015 -0.1709 0.0120 -0.3014 0.0453 0.1651 0.0149 44 O23 2py 0.0284 0.0365 -0.0430 0.0701 -0.0677 0.0191 -0.0456 -0.0115 -0.4066 0.4733 45 O23 2py 0.0284 0.0331 -0.0525 0.0336 -0.0590 0.0326 -0.0568 0.0323 -0.3346 0.3784 46 O23 2py -0.0003 -0.0355 0.0040 0.0005 0.0053 0.0223 0.0303 0.0546 -0.0768 0.0271 47 N1 1s 0.0214 -0.0164 0.0129 -0.0532 0.0560 -0.0395 0.1004 0.1325 -0.0146 0.0048 48 N1 2px -0.0454 0.0398 -0.0309 0.1228 -0.1341 0.0969 -0.2461 -0.3179 0.0315 -0.0080 49 N1 2px -0.0380 0.0344 -0.0691 0.1040 -0.2132 0.0655 -0.3964 -0.2553 0.0589 -0.0030 50 N1 2py -0.0787 0.0690 -0.0580 0.2128 -0.2413 0.1676 -0.4441 -0.5496 0.0636 -0.0139 51 N1 2py -0.0657 0.0589 -0.0565 0.1791 -0.2491 0.1135 -0.4545 -0.4523 0.0568 -0.0053 52 N1 2pz -0.0634 0.0539 -0.0482 0.1745 -0.1981 0.1146 -0.3648 -0.4432 0.0441 -0.0160 53 N1 2pz -0.0775 0.0762 -0.0523 0.2092 -0.2171 0.1775 -0.4014 -0.5407 0.0677 0.0069 54 N2 1s 0.0106 -0.0082 -0.0135 -0.0262 -0.0543 -0.0199 -0.0921 0.0728 0.0151 0.0017 55 N2 2px 0.0451 -0.0400 -0.0685 -0.1208 -0.2678 -0.0974 -0.4676 0.3505 0.0731 0.0046 56 N2 2px 0.0375 -0.0342 -0.0857 -0.1011 -0.3164 -0.0663 -0.5582 0.2990 0.0807 -0.0009 57 N2 2pz -0.0315 0.0270 0.0500 0.0858 0.1929 0.0575 0.3363 -0.2454 -0.0459 -0.0055 58 N2 2pz -0.0385 0.0382 0.0548 0.1029 0.2098 0.0895 0.3674 -0.2962 -0.0697 0.0060 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9736 1.0020 1.0019 0.0246 0.0203 0.0200 0.0179 0.0136 0.0103 0.0101 1 FE 1s 0.0023 0.0002 0.0003 0.1366 0.1507 0.0082 -0.0028 0.1669 0.0295 0.1327 2 FE 1s 0.0047 0.0004 0.0007 0.3598 0.4314 0.0234 -0.0080 0.5017 0.0975 0.4407 3 FE 1s 0.0031 0.0001 0.0002 0.1322 0.0462 0.0027 -0.0011 0.0038 -0.0229 -0.1093 4 FE 1s -0.0033 -0.0009 -0.0027 -1.0506 -1.2024 -0.0683 0.0242 -1.6225 -0.3755 -1.7200 5 FE 1s 0.0009 0.0002 0.0009 0.2147 0.3119 0.0186 -0.0066 0.4939 0.1822 0.8468 6 FE 1s -0.0001 0.0000 0.0000 0.0068 -0.0120 -0.0005 0.0003 -0.0288 -0.0226 -0.1054 7 FE 2px 0.0210 0.0013 -0.0023 0.0003 0.0014 -0.0271 0.0050 0.0003 -0.0664 0.0140 8 FE 2px 0.1444 0.0098 -0.0169 0.0021 0.0118 -0.2208 0.0422 0.0023 -0.5793 0.1226 9 FE 2px 0.0584 0.0018 0.0122 -0.0005 -0.0043 0.0807 0.0017 -0.0012 0.3552 -0.0757 10 FE 2px -0.0535 -0.0172 -0.0080 -0.0036 -0.0188 0.3271 -0.1418 -0.0038 0.8220 -0.1721 11 FE 2px 0.0185 0.0032 -0.0732 -0.0003 0.0035 -0.0812 0.0176 -0.0008 0.0882 -0.0204 12 FE 2pz -0.0007 0.0000 0.0000 -0.0307 -0.0057 -0.0005 0.0001 0.0099 0.0182 0.0855 13 FE 2pz -0.0049 0.0001 -0.0001 -0.2472 -0.0502 -0.0041 0.0009 0.0794 0.1577 0.7425 14 FE 2pz -0.0022 0.0000 -0.0001 0.0477 -0.0261 -0.0005 0.0005 -0.0678 -0.1022 -0.4819 15 FE 2pz 0.0010 0.0001 0.0004 0.4294 0.1601 0.0091 -0.0026 0.0109 -0.2080 -0.9816 16 FE 2pz -0.0001 -0.0001 -0.0001 -0.0181 0.0250 0.0000 -0.0006 0.0545 0.0577 0.2652 17 FE 3d0 0.0010 -0.0038 -0.0026 0.7347 -0.4503 -0.0126 0.0037 -0.2385 0.0328 0.1719 18 FE 3d0 0.0002 -0.0008 -0.0007 -0.8826 0.6467 0.0192 -0.0060 0.3746 -0.0625 -0.3239 19 FE 3d0 0.0006 0.0001 -0.0001 -0.3324 0.2220 0.0078 -0.0023 0.1033 0.0134 0.0723 20 FE 3d1+ 0.1212 -0.6550 1.0757 -0.0033 -0.0074 0.1699 0.1319 -0.0014 0.0664 -0.0210 21 FE 3d1+ 0.0627 -0.1920 0.2984 0.0031 0.0055 -0.1312 -0.2368 0.0028 -0.1374 0.0426 22 FE 3d1+ 0.0426 0.0074 -0.0929 0.0032 0.0076 -0.1553 0.0594 -0.0003 -0.0160 0.0038 23 FE 3d2+ -0.0667 -1.0610 -0.6768 -0.0039 -0.0064 0.2089 0.0097 0.0046 -0.4648 0.0988 24 FE 3d2+ -0.0360 -0.3024 -0.1832 0.0054 0.0063 -0.2199 0.0370 -0.0068 0.7458 -0.1603 25 FE 3d2+ -0.0652 -0.0035 0.1201 0.0012 -0.0036 0.0390 -0.0939 -0.0017 0.2620 -0.0523 26 FE 4f0 0.0002 0.0001 -0.0002 0.0318 -0.0065 0.0001 0.0000 -0.0102 -0.0041 -0.0174 27 FE 4f1+ -0.0033 0.0004 0.0003 -0.0002 -0.0003 0.0038 0.0024 0.0000 -0.0037 0.0004 28 FE 4f2+ 0.0027 -0.0006 -0.0011 0.0004 -0.0005 0.0108 0.0014 0.0000 -0.0134 0.0001 29 FE 4f3+ 0.0000 0.0000 0.0000 0.0025 -0.0005 0.0006 0.0000 -0.0054 0.0020 -0.0021 30 H1 1s 0.2009 0.0080 -0.0346 -0.0701 0.1501 -0.0060 0.3361 -0.1925 0.0719 0.0828 31 H1 1s 0.0949 0.0055 -0.0606 0.0386 0.2167 -0.0384 0.4086 -0.1122 0.0630 0.0529 32 H2 1s -0.1917 -0.0083 0.0345 -0.1423 0.2890 0.0249 -0.3370 -0.3899 -0.0135 0.1985 33 H2 1s -0.0911 -0.0055 0.0607 0.0728 0.4138 0.0697 -0.4117 -0.2289 -0.0225 0.1365 34 O1 1s 0.0371 -0.0006 -0.0644 -0.1569 -0.1005 0.1124 0.2264 -0.3659 0.5791 0.1375 35 O1 1s -0.0766 0.0068 0.0980 0.1271 -0.0776 -0.0690 -0.1597 -0.0212 0.0357 0.0490 36 O1 2px 0.4074 0.0092 -0.0793 -0.2229 -0.4152 0.1778 -0.6384 0.2588 0.1867 -0.0104 37 O1 2px 0.3325 0.0085 -0.0854 -0.0507 0.0588 -0.0525 0.1515 -0.1169 -0.0936 -0.0556 38 O1 2px 0.0501 0.0014 0.0013 -0.1116 -0.0268 -0.0239 0.0283 -0.0884 -0.1776 -0.0348 39 O23 1s -0.0368 0.0005 0.0640 -0.3108 -0.1864 -0.1274 -0.2166 -0.7279 -0.4260 0.6155 40 O23 1s 0.0749 -0.0063 -0.0971 0.2560 -0.1596 0.0601 0.1605 -0.0412 -0.0021 0.1124 41 O23 2px 0.2363 -0.1164 -0.0340 0.2249 0.4330 -0.8656 -0.5089 -0.2694 0.2888 -0.0933 42 O23 2px 0.1982 -0.1090 -0.0301 0.0502 -0.0772 0.5546 0.2098 0.1216 -0.2197 0.1210 43 O23 2px 0.0054 -0.0207 0.0934 0.1139 0.0180 0.2713 0.0481 0.0912 -0.2129 0.1202 44 O23 2py 0.3122 0.0785 -0.0717 0.3707 0.6529 0.7761 -0.4555 -0.4588 0.0256 -0.0617 45 O23 2py 0.2529 0.0734 -0.0807 0.0939 -0.0773 -0.3885 0.0546 0.2043 0.0743 0.1111 46 O23 2py 0.0530 0.0138 -0.0517 0.1966 0.0584 -0.1735 0.0010 0.1549 -0.0296 0.1296 47 N1 1s 0.0163 0.0022 -0.0188 0.0220 0.0562 -0.0234 -0.0041 0.1020 -0.0066 0.1786 48 N1 2px -0.0405 -0.0146 0.0559 -0.0433 -0.1268 0.0375 -0.0061 -0.2040 0.0633 -0.3038 49 N1 2px -0.0428 0.0007 0.1121 -0.0934 -0.0569 0.0502 -0.0146 -0.0906 -0.3001 -0.1343 50 N1 2py -0.0696 0.0017 0.0979 -0.0761 -0.2199 0.0937 0.0087 -0.3522 -0.0201 -0.4996 51 N1 2py -0.0815 -0.0116 0.1534 -0.1602 -0.0991 0.0587 -0.0891 -0.1603 0.0148 -0.3450 52 N1 2pz -0.0574 -0.0081 0.0809 -0.1275 -0.1150 0.0511 -0.0018 -0.2595 0.0082 -0.4757 53 N1 2pz -0.0623 -0.0045 0.1274 -0.0325 -0.2519 0.1030 -0.0525 -0.2475 -0.1041 -0.2813 54 N2 1s -0.0164 -0.0022 0.0189 0.0108 0.0262 0.0276 0.0023 0.0510 0.0622 0.0759 55 N2 2px -0.0809 -0.0061 0.1131 0.0428 0.1191 0.1182 -0.0031 0.2039 0.1977 0.2516 56 N2 2px -0.0922 -0.0098 0.1897 0.0914 0.0508 0.0866 -0.0885 0.0929 -0.0140 0.2050 57 N2 2pz 0.0578 0.0083 -0.0811 -0.0635 -0.0532 -0.0610 0.0062 -0.1298 -0.1566 -0.2059 58 N2 2pz 0.0618 0.0047 -0.1277 -0.0141 -0.1176 -0.1205 0.0588 -0.1245 0.0100 -0.1566 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0089 0.0063 0.0036 0.0035 0.0027 0.0026 0.0022 0.0022 0.0020 0.0019 1 FE 1s -0.0024 -0.0001 0.0053 -0.2294 -0.3179 -0.0146 -0.1070 -0.0042 -0.5821 0.0169 2 FE 1s -0.0082 -0.0004 0.0201 -0.8737 -1.3016 -0.0595 -0.4829 -0.0186 -2.5354 0.0756 3 FE 1s 0.0030 -0.0002 -0.0105 0.4526 0.9713 0.0437 0.5286 0.0188 2.3802 -0.0785 4 FE 1s 0.0215 -0.0005 -0.0708 3.1541 1.5981 0.0676 -0.3489 -0.0016 -1.6361 0.0503 5 FE 1s -0.0097 0.0013 0.0325 -1.4084 -0.6350 -0.0252 -0.1500 -0.0029 0.5879 -0.0083 6 FE 1s 0.0009 -0.0001 -0.0022 0.0874 -0.0031 -0.0001 0.0437 -0.0002 -0.0942 0.0026 7 FE 2px -0.0232 0.0637 0.0261 0.0005 -0.0057 0.1277 0.0007 -0.0101 0.0000 0.0036 8 FE 2px -0.2038 0.5933 0.2632 0.0050 -0.0621 1.4012 0.0081 -0.1019 -0.0002 0.0362 9 FE 2px 0.1616 -0.4969 -0.2715 -0.0051 0.0764 -1.7279 -0.0094 0.1252 -0.0007 -0.0669 10 FE 2px 0.3284 -0.6753 0.5176 0.0120 -0.0265 0.5421 -0.0117 0.5129 0.0058 0.4291 11 FE 2px -0.2340 0.0114 -0.3547 -0.0083 -0.0038 0.0898 0.0017 -0.0642 0.0013 0.0254 12 FE 2pz -0.0007 0.0001 0.0005 -0.0171 0.1254 0.0050 0.0382 0.0006 -0.0650 0.0026 13 FE 2pz -0.0058 0.0011 0.0053 -0.1779 1.3598 0.0550 0.4587 0.0075 -0.7810 0.0336 14 FE 2pz 0.0040 -0.0005 -0.0060 0.2125 -1.6958 -0.0685 -0.6091 -0.0094 1.0710 -0.0416 15 FE 2pz 0.0076 -0.0025 -0.0129 0.5921 0.0940 0.0000 0.6447 0.0056 -1.3581 0.0217 16 FE 2pz -0.0016 0.0002 0.0061 -0.3272 0.3138 0.0125 -0.1283 0.0025 0.4299 -0.0131 17 FE 3d0 -0.0024 -0.0019 -0.0005 0.0340 0.0987 0.0044 0.0268 0.0004 0.0440 0.0000 18 FE 3d0 0.0041 0.0031 0.0006 -0.0537 -0.1674 -0.0076 -0.0743 -0.0009 -0.1627 0.0009 19 FE 3d0 -0.0021 0.0011 0.0052 -0.1808 0.0849 0.0080 0.0175 -0.0002 0.4585 0.0104 20 FE 3d1+ -0.7656 0.0004 0.0177 0.0008 0.0039 -0.0956 -0.0012 0.0750 0.0010 0.0287 21 FE 3d1+ 1.5176 -0.1955 0.2598 0.0041 -0.0162 0.3969 0.0074 -0.3578 -0.0028 -0.1644 22 FE 3d1+ -0.0218 0.1653 -0.0899 0.0001 0.0167 -0.3556 0.0082 -0.2388 0.0041 -0.1459 23 FE 3d2+ -0.0295 -0.6231 -0.0920 -0.0016 -0.0067 0.1655 -0.0013 0.0154 -0.0010 0.0102 24 FE 3d2+ -0.0751 1.3873 0.0415 0.0002 0.0213 -0.5232 0.0012 0.0535 0.0027 0.0088 25 FE 3d2+ 0.3199 -0.1031 0.0211 -0.0002 -0.0143 0.3462 -0.0062 0.1075 -0.0043 0.0775 26 FE 4f0 0.0007 -0.0022 -0.0002 -0.0251 -0.3735 -0.0178 1.3207 0.0219 0.1062 0.0186 27 FE 4f1+ -0.0325 -0.0059 0.0317 0.0019 -0.0025 0.0271 0.0175 -1.2577 0.0076 0.4576 28 FE 4f2+ 0.0025 0.0208 -0.0166 0.0015 -0.0063 -0.0728 -0.0112 0.3402 0.0173 1.3011 29 FE 4f3+ 0.0010 -0.0024 -0.0015 0.0038 -0.0363 -0.0156 0.1919 0.0011 -0.2521 -0.1019 30 H1 1s -0.0166 -0.1187 0.0388 0.0862 0.0654 -0.1944 0.0515 -0.2202 0.1668 -0.0941 31 H1 1s -0.0397 -0.0850 -0.0209 -0.0448 -0.0750 -0.1946 0.1222 -0.3094 -0.0652 -0.0756 32 H2 1s 0.0154 0.1187 -0.0440 0.1680 0.1054 0.2013 0.0911 0.2225 0.3222 0.0864 33 H2 1s 0.0383 0.0851 0.0241 -0.0891 -0.1751 0.1829 0.2243 0.3112 -0.1383 0.0763 34 O1 1s -0.1209 -0.1896 0.3395 -0.0944 -0.4804 0.6611 -0.0097 -0.0993 -0.1894 -0.1099 35 O1 1s 0.0559 -0.1333 0.2962 -0.1285 -0.4720 0.6651 0.1051 -0.2331 -0.2857 -0.2614 36 O1 2px -0.2262 -0.0115 0.0759 -0.0270 -0.1028 0.0066 0.0294 -0.1529 0.0130 -0.0697 37 O1 2px -0.0405 0.2262 -0.1728 0.0508 0.1646 0.0170 -0.2018 0.5721 -0.0452 0.2598 38 O1 2px 0.0290 0.1454 0.0990 0.1350 0.2954 -0.1165 -0.0462 0.1352 0.1378 -0.0370 39 O23 1s 0.1194 0.1866 -0.3353 -0.2063 -0.8771 -0.7225 -0.0359 0.0988 -0.3670 0.0950 40 O23 1s -0.0554 0.1274 -0.2906 -0.2721 -0.8633 -0.7295 0.1787 0.2399 -0.5541 0.2304 41 O23 2px -0.2925 -0.4386 0.0165 0.0286 0.0964 0.1451 -0.0240 -0.0437 -0.0116 -0.0097 42 O23 2px 0.2965 0.8349 -0.0553 -0.0556 -0.1523 -0.3240 0.1844 0.1619 0.0409 0.0457 43 O23 2px 0.3861 0.3937 0.2435 -0.1274 -0.2855 -0.0779 0.0453 0.0161 -0.1454 -0.1547 44 O23 2py -0.0929 0.2388 0.0763 0.0509 0.1809 -0.0591 -0.0402 -0.1525 -0.0201 -0.0656 45 O23 2py -0.2197 -0.2230 -0.1640 -0.0980 -0.2968 0.1750 0.3137 0.5766 0.0705 0.2384 46 O23 2py -0.1938 -0.0591 -0.0151 -0.2298 -0.4976 -0.1314 0.0764 0.1399 -0.2412 0.0625 47 N1 1s -0.0279 0.0110 0.1941 0.2578 -0.0637 -0.0442 -0.0243 0.0159 -0.0195 0.0043 48 N1 2px 0.1315 -0.0006 -0.3223 -0.3938 0.0963 0.1235 0.0122 -0.0338 -0.0113 0.0105 49 N1 2px 0.1791 -0.1160 0.5775 0.8558 -0.0141 -0.1440 0.0167 -0.0193 -0.3613 0.0108 50 N1 2py 0.1076 -0.1309 -0.5445 -0.6815 0.1687 0.1777 0.0223 -0.0520 -0.0201 -0.0150 51 N1 2py 0.4394 -0.3707 0.9225 1.4792 -0.0336 -0.0095 0.0314 0.1298 -0.6253 0.0603 52 N1 2pz 0.1294 -0.0641 -0.4362 -0.5868 0.1561 0.1318 0.0538 -0.0655 -0.0747 -0.0096 53 N1 2pz 0.3039 -0.2873 0.7696 1.3106 -0.2211 -0.0170 -0.0019 0.0501 -0.7795 0.0748 54 N2 1s 0.0253 -0.0103 -0.2015 0.1225 -0.0345 0.0403 -0.0102 -0.0171 -0.0093 -0.0047 55 N2 2px 0.1501 -0.1117 -0.6561 0.3733 -0.1097 0.2029 -0.0091 -0.0618 0.0120 -0.0134 56 N2 2px 0.4646 -0.3801 1.1412 -0.8188 0.0222 -0.0801 -0.0226 0.1027 0.3606 0.0215 57 N2 2pz -0.1223 0.0625 0.4537 -0.2794 0.0856 -0.1218 0.0237 0.0661 -0.0381 0.0146 58 N2 2pz -0.2988 0.2861 -0.8104 0.6296 -0.1092 0.0012 0.0028 -0.0531 -0.3905 -0.0606 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1400 0.0067 -0.3984 0.0045 -0.0011 -0.2478 0.0051 0.1963 -0.0043 -0.1172 2 FE 1s -0.6335 0.0307 -1.8607 0.0215 -0.0054 -1.3600 0.0269 1.0625 -0.0248 -0.7048 3 FE 1s 0.6733 -0.0314 1.9340 -0.0233 0.0045 1.9796 -0.0292 -1.2379 0.0356 1.0803 4 FE 1s -0.2266 0.0164 -0.3339 0.0209 -0.0128 -6.0350 0.1345 5.0107 -0.1464 -5.6593 5 FE 1s -0.0387 -0.0064 0.2205 -0.0090 0.0130 1.3814 -0.0767 -2.6354 0.0577 2.1973 6 FE 1s -0.0205 0.0006 -0.0338 0.0003 -0.0006 0.1739 0.0003 -0.0038 0.0005 0.0079 7 FE 2px 0.0011 0.0499 0.0005 0.0057 0.0004 0.0000 0.0009 0.0001 0.0062 -0.0001 8 FE 2px 0.0132 0.6874 0.0077 0.1529 0.0833 0.0008 0.0680 0.0009 0.1447 -0.0017 9 FE 2px -0.0166 -0.9870 -0.0116 -0.2682 -0.2020 -0.0018 -0.0733 -0.0031 -0.2967 0.0030 10 FE 2px 0.0387 0.6194 0.0214 2.1158 1.5594 0.0110 -0.5985 0.0270 0.0648 0.0087 11 FE 2px 0.0001 0.0970 -0.0008 -0.1507 0.1187 0.0008 0.1879 -0.0049 -0.0789 0.0053 12 FE 2pz -0.0093 0.0001 0.0160 -0.0001 0.0001 -0.0007 0.0002 0.0056 -0.0001 -0.0013 13 FE 2pz -0.1352 0.0015 0.2174 -0.0024 0.0022 0.0558 -0.0033 -0.1330 -0.0006 -0.0943 14 FE 2pz 0.1557 -0.0016 -0.3479 0.0036 -0.0028 -0.1622 0.0031 0.1620 0.0005 0.1499 15 FE 2pz -0.0945 0.0038 -0.1772 -0.0016 -0.0071 2.2520 0.0042 -0.1558 0.0327 1.2169 16 FE 2pz 0.1682 0.0010 0.0163 0.0038 -0.0052 -1.6347 0.0296 1.0618 -0.0155 -0.4731 17 FE 3d0 -0.0020 0.0011 -0.1629 0.0007 -0.0008 0.1855 0.0021 0.0638 0.0001 0.0254 18 FE 3d0 0.0163 -0.0034 0.5472 -0.0031 0.0030 -0.6471 -0.0067 -0.2067 -0.0011 -0.1493 19 FE 3d0 -0.2380 0.0032 -0.7784 0.0004 0.0015 1.3853 -0.0216 -0.5484 -0.0048 0.2276 20 FE 3d1+ 0.0021 0.0290 0.0031 0.3120 0.0529 0.0006 -0.0258 -0.0001 -0.0742 0.0011 21 FE 3d1+ -0.0129 0.0441 -0.0115 -1.4761 -0.4108 -0.0045 0.2862 -0.0040 0.5272 -0.0093 22 FE 3d1+ -0.0222 0.5707 0.0137 0.7178 -0.9280 -0.0028 0.7460 -0.0325 -1.1533 0.0123 23 FE 3d2+ 0.0026 -0.0948 -0.0014 -0.0719 0.0003 -0.0013 0.1529 -0.0040 0.0443 -0.0007 24 FE 3d2+ -0.0036 0.2201 0.0059 0.5292 0.1201 0.0058 -0.6795 0.0170 -0.2811 0.0051 25 FE 3d2+ 0.0109 -0.6796 -0.0098 -0.3955 0.7288 -0.0104 1.7059 -0.0321 0.5653 -0.0039 26 FE 4f0 -0.1979 -0.0056 0.0473 0.0008 0.0036 -0.2077 0.0002 -0.0121 0.0008 -0.0268 27 FE 4f1+ 0.0383 -0.3577 -0.0003 0.2175 0.1362 0.0008 -0.1123 0.0046 -0.0219 0.0004 28 FE 4f2+ 0.0986 0.2375 -0.0002 -0.2832 -0.1971 0.0025 0.0006 -0.0003 -0.0161 -0.0001 29 FE 4f3+ 1.3581 0.0123 -0.0775 -0.0017 -0.0006 -0.0773 -0.0027 -0.0896 -0.0010 0.0311 30 H1 1s 0.0008 0.6743 -0.5955 -0.4656 0.5118 0.0234 -0.1093 -0.1961 0.0632 -0.1321 31 H1 1s -0.0179 0.4247 -0.0209 0.1118 -1.3528 0.6415 0.6735 0.3748 1.0042 1.4680 32 H2 1s 0.0457 -0.6587 -1.2000 0.4794 -0.5078 0.0460 0.0948 -0.4222 -0.0630 -0.2688 33 H2 1s -0.0001 -0.4268 -0.0641 -0.1091 1.3259 1.2921 -0.6354 0.8288 -0.9190 3.0022 34 O1 1s 0.0456 -0.2788 0.3294 -0.8592 -0.4237 0.4460 0.1030 0.0414 -0.6628 -0.4394 35 O1 1s 0.1100 -0.4213 0.5353 -1.4462 -0.8684 0.8231 0.0838 0.0930 -1.5810 -0.9031 36 O1 2px 0.0132 0.2723 -0.1424 -0.1958 -0.3308 0.1651 0.1650 0.1792 0.2665 0.2216 37 O1 2px -0.0696 -0.8753 0.5008 1.0164 1.0045 -0.8154 -0.6613 -0.4667 -0.8805 -0.8662 38 O1 2px 0.0618 -0.2134 0.0013 0.3195 -0.2607 -0.7155 -0.5465 0.9552 -0.4565 -1.0404 39 O23 1s 0.1018 0.2687 0.6889 0.8471 0.4242 0.9000 -0.0927 0.1067 0.6368 -0.9022 40 O23 1s 0.2671 0.4054 1.1190 1.4258 0.8695 1.6598 -0.0605 0.2289 1.5316 -1.8635 41 O23 2px -0.0227 0.1702 0.1463 -0.0587 -0.2737 -0.1661 -0.3415 -0.1753 0.2949 -0.2330 42 O23 2px 0.1051 -0.5054 -0.5074 0.3177 0.6143 0.8206 0.8447 0.4620 -0.8933 0.9021 43 O23 2px -0.0718 -0.5705 -0.0070 -0.3323 -0.6939 0.7105 -0.0826 -0.9439 0.1207 1.0363 44 O23 2py -0.0450 0.2133 0.2518 -0.1981 -0.2137 -0.2896 0.3659 -0.3277 0.1215 -0.3962 45 O23 2py 0.2018 -0.7081 -0.8745 1.0070 0.7734 1.4284 -1.1865 0.8694 -0.4315 1.5427 46 O23 2py -0.1019 0.0829 0.0047 0.5528 0.1106 1.2491 -0.6740 -1.6174 -0.5027 1.8179 47 N1 1s -0.0080 -0.0585 0.0289 -0.0273 -0.0058 0.0007 0.0210 -0.0564 0.0143 0.1036 48 N1 2px -0.0063 0.1414 -0.0666 0.1130 0.2690 -0.2270 0.2452 -0.0964 0.7316 0.1319 49 N1 2px -0.1089 -0.0421 -0.1106 -0.3431 0.0799 -0.0071 -0.3943 0.1021 0.9112 -0.0386 50 N1 2py -0.0139 0.1433 -0.1176 0.0407 -0.2385 -0.3906 -0.4870 -0.1467 -0.3176 0.2658 51 N1 2py -0.1916 -0.1382 -0.1852 0.2338 0.2520 -0.0134 0.2993 0.1555 -0.0338 -0.0278 52 N1 2pz -0.0177 0.1695 -0.0781 0.0269 -0.1296 0.5058 0.3199 0.1201 -0.3659 -0.2800 53 N1 2pz -0.0412 -0.0541 0.3463 -0.0238 0.1765 0.0206 0.1078 0.3249 0.1473 -0.4746 54 N2 1s -0.0053 0.0574 0.0156 0.0271 0.0061 0.0006 -0.0237 -0.0271 -0.0114 0.0522 55 N2 2px 0.0047 0.1904 0.0713 0.0886 -0.0728 0.2272 -0.2885 0.1017 0.0816 -0.1533 56 N2 2px 0.1167 -0.1460 0.1063 0.0298 0.2616 0.0057 0.0585 -0.0851 0.4342 0.0099 57 N2 2pz -0.0053 -0.1670 -0.0419 -0.0260 0.1292 0.2525 -0.3099 0.0808 0.3581 -0.1529 58 N2 2pz -0.0305 0.0512 0.1743 0.0215 -0.1757 0.0109 -0.0895 0.1672 -0.1565 -0.2376 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.0010 0.0020 -0.2031 -0.0004 -0.0838 0.0119 0.0001 -0.0002 0.0252 -0.0002 2 FE 1s 0.0061 0.0122 -1.3110 -0.0028 -0.5919 -0.1534 0.0028 -0.0009 -0.0774 -0.0013 3 FE 1s -0.0082 -0.0199 2.2810 0.0063 0.9904 0.1923 -0.0050 0.0017 0.1215 0.0025 4 FE 1s 0.0134 0.0523 -2.5885 -0.0313 -0.0102 0.7168 0.0047 0.0010 0.9821 -0.0048 5 FE 1s -0.0073 -0.0124 -0.4501 -0.0025 0.1039 2.1048 -0.0094 0.0012 1.7636 -0.0057 6 FE 1s 0.0009 -0.0007 0.0406 0.0012 -0.0932 -0.9435 0.0056 -0.0004 -0.5512 0.0005 7 FE 2px 0.0037 0.0053 -0.0001 0.0169 0.0004 -0.0003 0.0013 -0.0737 0.0002 -0.0523 8 FE 2px -0.1991 0.1223 0.0018 -0.1385 -0.0022 0.0003 0.0125 0.0224 -0.0001 -0.0068 9 FE 2px 0.3660 -0.3074 -0.0038 0.3004 0.0051 -0.0008 -0.0196 -0.1165 0.0005 -0.0580 10 FE 2px -0.5831 1.2109 0.0117 -0.4029 -0.0072 0.0041 0.4753 0.4355 -0.0024 -0.4374 11 FE 2px -0.7257 0.9433 -0.0053 0.7275 0.0094 -0.0049 -0.8991 0.2423 0.0008 0.3662 12 FE 2pz 0.0000 0.0000 -0.0067 -0.0001 0.0057 0.1301 -0.0008 0.0000 0.1148 -0.0001 13 FE 2pz -0.0008 -0.0009 0.2274 0.0010 0.0370 -0.1023 0.0001 0.0001 0.0096 0.0003 14 FE 2pz 0.0017 0.0031 -0.6722 -0.0027 -0.1680 0.3445 -0.0006 -0.0006 0.1050 -0.0011 15 FE 2pz -0.0035 -0.0240 3.1206 0.0247 0.3396 -2.0116 0.0049 0.0028 -1.0791 0.0054 16 FE 2pz -0.0009 0.0022 0.6567 -0.0042 0.8829 2.6004 -0.0203 -0.0008 0.8465 0.0036 17 FE 3d0 0.0003 0.0002 -0.0489 0.0014 -0.1115 0.0194 -0.0001 -0.0001 0.0159 -0.0001 18 FE 3d0 -0.0014 -0.0006 0.2623 -0.0071 0.6190 -0.1151 0.0001 0.0011 -0.0479 0.0011 19 FE 3d0 0.0039 0.0072 -2.3061 0.0458 -4.5882 1.1040 -0.0004 -0.0123 -0.2385 -0.0166 20 FE 3d1+ 0.1185 -0.0622 0.0006 -0.0355 -0.0005 -0.0001 -0.0435 0.0130 0.0001 -0.0056 21 FE 3d1+ -0.5346 0.2140 -0.0022 0.0793 0.0007 0.0008 0.2237 -0.1055 -0.0007 0.0684 22 FE 3d1+ 0.3886 -2.4228 -0.0080 -0.4916 -0.0054 0.0022 0.0034 0.6405 -0.0016 -0.1479 23 FE 3d2+ 0.0549 -0.1472 0.0003 -0.1149 -0.0016 0.0000 0.0138 -0.0435 0.0001 -0.0025 24 FE 3d2+ -0.1104 0.6810 -0.0013 0.6216 0.0094 -0.0001 -0.0891 0.2123 -0.0001 -0.0449 25 FE 3d2+ -0.2741 -2.3081 0.0147 -3.5411 -0.0547 0.0058 0.3489 0.1186 -0.0033 1.2684 26 FE 4f0 0.0006 0.0016 -0.1482 -0.0016 0.0069 0.0280 0.0000 -0.0014 0.0087 0.0003 27 FE 4f1+ 0.0157 0.0249 0.0013 -0.0230 -0.0003 0.0006 0.0275 0.0203 0.0003 -0.0002 28 FE 4f2+ 0.0128 -0.0766 -0.0006 0.0194 0.0001 0.0007 0.0192 0.0180 0.0001 -0.0129 29 FE 4f3+ 0.0000 -0.0003 -0.1578 -0.0008 -0.0534 0.0080 0.0002 0.0002 -0.0075 -0.0001 30 H1 1s 0.0083 -0.0974 0.2828 -0.3588 0.3111 0.0220 0.3795 -0.1937 0.1524 -0.3521 31 H1 1s -0.6114 0.4288 0.3045 0.2218 0.0598 -0.6955 -1.6243 0.8163 -0.7725 2.0445 32 H2 1s -0.0134 0.0933 0.5528 0.3496 0.6352 0.0376 -0.3788 0.1958 0.3043 0.3506 33 H2 1s 0.6236 -0.4496 0.6344 -0.2005 0.1280 -1.3685 1.6229 -0.8158 -1.5388 -2.0273 34 O1 1s 0.1900 -0.5519 0.8099 0.6647 -0.1350 0.1149 0.0423 -0.0207 -0.0132 -0.2484 35 O1 1s 0.5649 -1.3486 1.8817 1.5288 -0.0422 0.2664 0.3298 -0.1531 0.0786 -0.9967 36 O1 2px -0.1284 -0.0183 0.2527 -0.0997 0.1242 -0.0478 0.0365 -0.0021 -0.0064 0.0198 37 O1 2px 0.4648 0.2323 -1.4299 0.3658 -0.7162 0.3256 -0.0502 -0.0082 0.1060 -0.2394 38 O1 2px 0.5676 -0.3282 -0.2697 0.2123 -0.3869 1.0207 1.9775 -0.8012 0.7393 -2.4604 39 O23 1s -0.1971 0.5410 1.6423 -0.6404 -0.3054 0.2318 -0.0476 0.0196 -0.0281 0.2482 40 O23 1s -0.5812 1.3243 3.8128 -1.4839 -0.1683 0.5341 -0.3411 0.1519 0.1526 0.9946 41 O23 2px 0.2856 0.1421 -0.2499 -0.2151 -0.1295 0.0483 -0.0319 -0.0171 0.0064 0.0309 42 O23 2px -0.7352 -0.5920 1.4228 0.5394 0.7321 -0.3259 0.1945 0.1272 -0.1061 -0.1776 43 O23 2px 1.9445 -2.3890 0.2927 -2.7636 0.3574 -1.0027 1.2926 -0.8181 -0.7351 -0.8559 44 O23 2py -0.3148 -0.0961 -0.4394 0.0052 -0.2191 0.0839 0.0614 0.0064 0.0105 0.0038 45 O23 2py 0.9621 0.5729 2.4857 0.1274 1.2565 -0.5667 -0.1749 -0.0766 -0.1804 -0.1642 46 O23 2py -0.4724 0.9730 0.4685 1.8361 0.7145 -1.7455 1.5465 -0.4475 -1.2773 -2.3257 47 N1 1s 0.0063 -0.0073 -0.0508 0.0749 0.0695 1.0438 0.6037 -0.7311 -1.0650 0.7448 48 N1 2px 0.6047 -0.4457 0.2402 0.8371 -0.2084 0.0786 0.3965 0.6319 -0.0045 0.1627 49 N1 2px 0.5708 0.7939 -0.1726 1.3358 -0.6699 -0.1020 -0.5229 -1.0774 -0.1677 -0.3922 50 N1 2py -0.5946 -0.0941 0.4317 -0.1692 -0.3772 0.1203 -0.4450 -0.7018 -0.0010 -0.0061 51 N1 2py -0.7046 -0.9737 -0.2845 -1.2476 -1.2107 -0.1511 0.9089 0.9812 -0.3028 0.2392 52 N1 2pz 0.3237 0.4076 -0.5004 -0.1659 0.6875 0.2022 0.4239 0.2628 -0.5186 0.1241 53 N1 2pz 0.3309 0.7143 -0.0203 -0.2061 1.5788 -1.2862 -0.4133 -0.5567 0.6518 -0.2075 54 N2 1s -0.0067 0.0070 -0.0249 -0.0755 0.0319 0.5178 -0.6177 0.7194 -0.5344 -0.7466 55 N2 2px -0.2094 -0.2985 -0.2539 0.2552 0.2217 -0.0746 -0.1855 -0.2909 0.0054 0.0739 56 N2 2px -0.3272 -0.4494 0.1672 -0.4387 0.6812 0.0964 0.5221 0.3148 0.1658 0.0195 57 N2 2pz -0.3202 -0.4025 -0.2570 0.1439 0.3467 0.0952 -0.4284 -0.2676 -0.2553 -0.1281 58 N2 2pz -0.3304 -0.7088 -0.0200 0.1675 0.7945 -0.6369 0.4273 0.5708 0.3184 0.2223 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0388 0.0002 0.0758 -0.0001 -0.0074 -0.0002 2.4249 -0.1366 2 FE 1s 0.1234 -0.0003 -0.0252 0.0002 -0.0597 0.0001 2.4841 -0.1573 3 FE 1s -0.3134 0.0008 0.1382 -0.0005 0.0999 -0.0004 -1.5512 0.1278 4 FE 1s 2.2680 -0.0046 -1.8920 0.0024 -0.1801 0.0000 1.3297 -0.2934 5 FE 1s -0.9963 0.0020 -0.7839 0.0032 -0.4643 -0.0011 -0.5554 -1.9052 6 FE 1s 0.2221 -0.0006 0.2783 -0.0012 0.1598 0.0004 0.1445 1.9312 7 FE 2px -0.0002 0.1089 0.0003 1.7146 0.0123 0.3950 0.0001 -0.0002 8 FE 2px -0.0001 0.0221 0.0002 1.1670 0.0084 0.2827 0.0001 -0.0001 9 FE 2px 0.0001 0.0992 -0.0001 -0.6742 -0.0049 -0.1820 -0.0001 0.0000 10 FE 2px -0.0013 -0.5903 0.0025 -0.0494 -0.0002 1.4230 0.0001 -0.0002 11 FE 2px 0.0028 -0.2315 0.0011 0.9255 0.0072 -3.6947 -0.0002 0.0013 12 FE 2pz -0.0217 0.0005 -0.0466 -0.0126 1.7587 0.0002 -0.0138 0.0083 13 FE 2pz -0.0322 0.0002 -0.0120 -0.0088 1.2224 0.0002 -0.0299 0.0054 14 FE 2pz 0.0778 0.0001 -0.0270 0.0053 -0.7515 0.0000 0.0689 -0.0031 15 FE 2pz -0.7347 -0.0012 0.5100 -0.0041 0.5995 -0.0010 -0.3124 -0.1556 16 FE 2pz -2.2230 0.0056 1.1446 0.0019 -0.3320 0.0005 -0.1664 0.2192 17 FE 3d0 0.0026 0.0000 -0.0091 0.0000 0.0019 0.0000 -0.0010 0.0003 18 FE 3d0 0.0369 0.0001 0.1224 -0.0002 0.0329 0.0001 -0.0220 0.0192 19 FE 3d0 -1.6449 -0.0071 -2.2812 0.0029 -0.3334 -0.0025 0.2386 -0.3864 20 FE 3d1+ 0.0000 -0.0019 0.0000 -0.0034 0.0000 -0.0102 0.0000 0.0000 21 FE 3d1+ -0.0002 0.0361 -0.0003 0.0470 0.0004 0.0323 0.0000 0.0000 22 FE 3d1+ 0.0005 0.1498 -0.0007 -0.1357 -0.0012 0.4223 0.0001 -0.0003 23 FE 3d2+ -0.0001 -0.0016 0.0001 0.0002 0.0000 -0.0003 0.0000 -0.0001 24 FE 3d2+ 0.0003 0.0296 -0.0002 -0.0249 -0.0002 0.0095 0.0000 0.0003 25 FE 3d2+ -0.0019 -1.0595 -0.0001 0.4662 0.0038 -0.9658 0.0001 0.0001 26 FE 4f0 0.0002 0.0007 -0.0009 -0.0001 -0.0036 0.0003 0.0087 0.0031 27 FE 4f1+ -0.0005 0.0048 -0.0005 -0.0047 -0.0001 0.0022 0.0000 0.0000 28 FE 4f2+ 0.0010 0.0035 0.0003 0.0022 0.0001 -0.0068 0.0000 0.0000 29 FE 4f3+ -0.0129 -0.0007 0.0011 0.0004 -0.0047 -0.0006 0.0064 0.0023 30 H1 1s 0.1466 -0.1397 -0.1930 0.0199 -0.0158 0.0250 -0.0040 -0.0014 31 H1 1s -0.6783 0.6635 1.3587 0.3001 0.1606 -0.7845 -0.1350 0.0918 32 H2 1s 0.2932 0.1387 -0.3930 -0.0192 -0.0323 -0.0255 -0.0078 -0.0017 33 H2 1s -1.3549 -0.6553 2.7546 -0.3055 0.3155 0.7874 -0.2712 0.1773 34 O1 1s -0.1703 0.1938 -0.1517 -0.0760 0.0011 0.1322 -0.0487 0.0308 35 O1 1s -0.3082 0.5107 -0.5428 -0.3124 0.0348 0.4720 -0.1385 0.0666 36 O1 2px -0.0187 0.0083 0.0151 0.0338 -0.0034 -0.0034 -0.0155 -0.0044 37 O1 2px 0.1588 -0.1203 -0.2378 -0.1266 -0.0665 0.0924 0.1536 0.0111 38 O1 2px 0.3125 -0.3519 -1.5160 -0.7938 -0.2292 2.6537 0.1712 -0.3160 39 O23 1s -0.3429 -0.1953 -0.3034 0.0766 0.0041 -0.1338 -0.0974 0.0619 40 O23 1s -0.6220 -0.5154 -1.0915 0.3133 0.0770 -0.4758 -0.2769 0.1353 41 O23 2px 0.0186 -0.0153 -0.0152 0.0074 0.0036 0.0407 0.0155 0.0044 42 O23 2px -0.1580 0.0433 0.2396 -0.0071 0.0656 -0.2498 -0.1537 -0.0111 43 O23 2px -0.3150 -0.9543 1.5361 -0.7336 0.2181 2.8114 -0.1717 0.3107 44 O23 2py 0.0322 0.0182 -0.0263 0.0347 0.0065 -0.0273 0.0268 0.0075 45 O23 2py -0.2741 -0.1618 0.4149 -0.1437 0.1126 0.2506 -0.2661 -0.0192 46 O23 2py -0.5414 0.1549 2.6573 -0.5009 0.3836 1.4448 -0.2975 0.5404 47 N1 1s 0.6960 -0.0933 -0.0564 0.0202 -0.0369 -0.1530 0.0232 0.1592 48 N1 2px 0.2489 -0.9056 0.1210 0.1246 0.0150 -0.1681 0.0057 0.0450 49 N1 2px -0.5827 2.2340 -0.4975 -0.5710 -0.0084 1.1581 0.0612 -0.2862 50 N1 2py 0.4301 0.1160 0.2051 -0.0361 0.0238 0.0537 0.0098 0.0773 51 N1 2py -1.0084 -0.4924 -0.8499 0.1609 -0.0049 -0.0275 0.1061 -0.4949 52 N1 2pz -0.6972 0.4240 -0.3441 0.0250 0.0046 -0.1203 0.0096 0.0416 53 N1 2pz 2.6308 -0.8943 1.3086 -0.1227 0.1691 0.6883 0.0467 -0.1739 54 N2 1s 0.3494 0.0919 -0.0263 -0.0200 -0.0187 0.1541 0.0116 0.0797 55 N2 2px -0.2478 -0.3544 -0.1178 0.0315 -0.0137 -0.0385 -0.0057 -0.0448 56 N2 2px 0.5797 0.6972 0.4886 -0.1468 0.0025 0.5580 -0.0610 0.2857 57 N2 2pz -0.3482 -0.4275 -0.1698 -0.0250 0.0021 0.1196 0.0048 0.0207 58 N2 2pz 1.3152 0.9023 0.6495 0.1204 0.0857 -0.6853 0.0234 -0.0866 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9914 1.9892 1.9851 1.9787 1.9782 1.9735 1.0016 1.0016 0.0200 0.0176 1 FE 2py 0.0587 -0.1143 -0.0915 0.0119 0.0023 0.0205 -0.0018 0.0020 -0.0273 0.0053 2 FE 2py 0.3850 -0.7562 -0.6131 0.0809 0.0158 0.1411 -0.0132 0.0148 -0.2224 0.0449 3 FE 2py 0.2117 -0.3733 -0.3480 0.0249 0.0047 0.0559 0.0014 -0.0125 0.0806 0.0009 4 FE 2py 0.0686 -0.0493 0.1157 -0.0180 -0.0041 -0.0523 0.0142 0.0105 0.3327 -0.1416 5 FE 2py 0.0342 -0.1494 0.2604 0.0559 0.0116 0.0221 -0.0167 0.0682 -0.0830 0.0082 6 FE 3d2- -0.0159 -0.0339 0.0365 -0.0658 -0.0136 0.0615 -0.8975 -0.9015 -0.1837 -0.0162 7 FE 3d2- -0.0085 -0.0386 0.0493 -0.0494 -0.0099 0.0354 -0.2385 -0.2280 0.1872 -0.0158 8 FE 3d2- 0.0150 -0.1088 0.1895 0.0358 0.0078 0.0674 -0.0186 0.1124 -0.0397 0.0744 9 FE 3d1- -0.0356 -0.0465 0.0563 0.0575 0.0123 0.1200 0.8851 -0.9149 0.1580 0.0831 10 FE 3d1- -0.0232 -0.0597 0.0804 0.0479 0.0100 0.0654 0.2348 -0.2301 -0.1214 -0.1545 11 FE 3d1- 0.0216 -0.0959 0.1692 0.0469 0.0096 0.0456 -0.0328 0.0844 -0.1570 0.0570 12 FE 4f3- -0.0002 0.0002 0.0008 0.0007 -0.0034 0.0000 -0.0001 0.0001 -0.0005 0.0001 13 FE 4f2- 0.0020 -0.0002 0.0011 0.0034 0.0006 -0.0027 -0.0004 -0.0013 -0.0106 -0.0015 14 FE 4f1- 0.0004 0.0018 0.0017 -0.0009 -0.0002 -0.0034 -0.0001 -0.0005 0.0028 0.0012 15 H2 1s -0.1127 -0.1173 0.0281 0.0012 -0.0012 -0.3422 0.0254 -0.0525 0.0144 -0.5854 16 H2 1s -0.0245 0.0675 -0.1487 -0.0156 -0.0042 -0.1630 0.0278 -0.0933 0.0761 -0.6999 17 O1 2py 0.0326 -0.0221 0.0185 -0.3897 -0.4433 0.0266 0.0769 0.0128 -0.6659 -0.1190 18 O1 2py 0.0232 -0.0111 -0.0007 -0.3251 -0.3729 0.0247 0.0724 0.0073 0.3990 0.0912 19 O1 2py -0.0172 0.0881 -0.1585 -0.0844 -0.1044 -0.0145 0.0210 -0.0544 0.1938 0.0370 20 O23 1s 0.5586 0.2855 0.0527 0.0469 0.0098 -0.0620 0.0231 -0.1043 -0.2125 -0.3779 21 O23 1s -0.6801 -0.2573 -0.1941 -0.1298 -0.0266 0.1265 -0.0237 0.1552 0.1258 0.2528 22 O23 2px -0.0435 0.0688 -0.0490 0.5176 -0.5255 0.3270 -0.0896 0.0532 0.7334 -0.4666 23 O23 2px -0.0528 0.0597 -0.0614 0.4288 -0.4449 0.2650 -0.0863 0.0617 -0.3830 0.0522 24 O23 2px 0.0041 -0.0052 0.0260 0.1036 -0.1303 0.0542 -0.0185 0.0436 -0.1766 -0.0117 25 O23 2py -0.0114 0.0733 -0.0499 -0.3072 0.3045 0.6125 -0.0023 0.1175 -0.0445 -1.0446 26 O23 2py -0.0458 0.0795 -0.1093 -0.2656 0.2550 0.5020 -0.0054 0.1213 0.1195 0.2708 27 O23 2py -0.0278 0.1670 -0.2726 -0.0922 0.0688 0.0637 0.0100 -0.0333 0.0647 0.0527 28 N1 1s 0.0220 -0.0962 0.1634 0.0259 0.0054 0.0306 -0.0108 0.0300 -0.0464 -0.0043 29 N1 2px -0.0571 0.2398 -0.4193 -0.0642 -0.0182 -0.0757 0.0217 -0.0929 0.1047 0.0035 30 N1 2px -0.0551 0.2488 -0.4329 -0.0581 -0.0095 -0.0869 0.0420 -0.1388 0.0633 -0.0668 31 N1 2py -0.0963 0.4097 -0.7156 -0.1077 -0.0198 -0.1312 0.0497 -0.1574 0.1672 -0.0027 32 N1 2py -0.1312 0.5008 -0.8831 -0.1260 -0.0282 -0.1484 0.0735 -0.2634 0.1265 -0.0805 33 N1 2pz -0.0819 0.3415 -0.5965 -0.0786 -0.0166 -0.1080 0.0440 -0.1298 0.1028 -0.0065 34 N1 2pz -0.0895 0.3720 -0.6526 -0.1192 -0.0247 -0.1158 0.0552 -0.2008 0.1981 -0.0678 35 N2 2py 0.0013 -0.0027 0.0052 0.0033 -0.0021 0.0000 0.0061 0.0017 -0.0068 -0.0043 36 N2 2py -0.0180 0.0352 -0.0669 -0.0138 -0.0011 0.0011 0.0004 -0.0116 0.0084 0.0180 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0128 0.0099 0.0080 0.0056 0.0036 0.0026 0.0022 0.0019 0.0019 0.0015 1 FE 2py -0.0002 -0.0729 -0.0322 -0.0556 0.0231 -0.1276 0.0075 -0.0029 -0.0011 0.0494 2 FE 2py -0.0018 -0.6387 -0.2877 -0.5266 0.2336 -1.4045 0.0710 -0.0272 -0.0128 0.6823 3 FE 2py 0.0012 0.4026 0.2349 0.4638 -0.2389 1.7358 -0.0883 0.0553 0.0154 -0.9792 4 FE 2py -0.0001 0.8969 0.4167 0.5446 0.5353 -0.5848 -0.5095 -0.4293 -0.0252 0.5859 5 FE 2py 0.0001 0.1022 -0.2273 -0.0293 -0.3647 -0.0691 0.0677 -0.0218 -0.0022 0.1087 6 FE 3d2- -0.0007 0.3888 -0.0106 -0.6621 0.0992 0.1783 0.0230 0.0117 0.0032 0.1018 7 FE 3d2- 0.0006 -0.6036 0.1520 1.4671 -0.0611 -0.5580 0.0305 0.0063 -0.0059 -0.2358 8 FE 3d2- -0.0013 -0.2675 -0.2791 -0.0882 0.0049 0.3503 0.1287 0.0861 0.0163 0.6984 9 FE 3d1- 0.0008 0.0841 -0.7462 0.0605 0.0000 0.1030 -0.0743 -0.0309 -0.0011 0.0259 10 FE 3d1- -0.0004 -0.1511 1.5172 0.0587 0.2920 -0.4200 0.3505 0.1726 0.0089 0.0582 11 FE 3d1- 0.0005 -0.0469 -0.0360 -0.1123 -0.0848 0.3412 0.2350 0.1405 0.0214 0.5595 12 FE 4f3- -0.0205 -0.0030 -0.0016 -0.0027 0.0004 -0.0170 -0.0104 -0.0618 1.4110 -0.0157 13 FE 4f2- -0.0002 0.0145 -0.0012 0.0223 0.0155 -0.0767 0.3245 1.3082 0.0555 -0.2418 14 FE 4f1- 0.0000 -0.0060 -0.0364 0.0089 0.0306 -0.0572 1.2631 -0.4442 -0.0153 -0.3591 15 H2 1s -0.0002 -0.1208 0.0557 -0.2061 -0.0626 -0.3437 -0.3850 -0.1604 -0.0277 -1.1667 16 H2 1s -0.0006 -0.1058 0.0580 -0.1457 0.0240 -0.3086 -0.5408 -0.1393 -0.0208 -0.7373 17 O1 2py 0.5339 0.1831 -0.0792 0.2637 -0.0172 -0.0917 -0.0242 -0.0145 0.0047 0.0222 18 O1 2py -0.5042 -0.1982 0.1624 -0.4670 0.0281 0.2162 0.0895 0.0465 0.0032 -0.0447 19 O1 2py -0.3252 -0.1380 0.1936 -0.1809 0.1192 -0.0023 0.0205 0.0926 -0.0608 -0.3150 20 O23 1s -0.0016 -0.9941 0.2461 -0.1926 -0.5418 1.1580 -0.1464 -0.1872 0.0023 0.4512 21 O23 1s -0.0004 -0.0859 -0.0588 -0.1613 -0.4723 1.1639 -0.3755 -0.4405 -0.0124 0.6771 22 O23 2px 0.9371 -0.0041 -0.0997 -0.2123 0.0796 0.0652 0.1513 0.0717 0.0183 0.2171 23 O23 2px -0.8837 0.0889 -0.1939 0.2106 -0.1757 -0.1777 -0.5675 -0.2622 -0.0306 -0.7222 24 O23 2px -0.5657 -0.0422 -0.1372 0.0585 -0.0013 0.1039 -0.1319 -0.0461 -0.1087 0.0829 25 O23 2py -0.5394 0.3590 -0.3305 0.1580 0.1024 -0.0679 0.2148 0.0965 0.0050 0.4209 26 O23 2py 0.5087 -0.2419 -0.0115 -0.5668 -0.2470 0.1215 -0.8057 -0.3607 -0.0377 -1.3412 27 O23 2py 0.3258 -0.3510 0.1499 -0.2621 0.2364 0.1725 -0.1875 0.0862 0.0659 -0.4896 28 N1 1s -0.0002 -0.0775 -0.0548 -0.0020 0.3453 0.0646 -0.0281 -0.0083 -0.0018 -0.1029 29 N1 2px -0.0178 0.0981 0.1326 0.1031 -0.5558 -0.1642 0.0502 0.0199 0.0041 0.1429 30 N1 2px 0.0115 0.1169 0.4429 0.3315 0.9639 -0.0248 -0.1312 -0.0468 0.0583 -0.1556 31 N1 2py 0.0115 0.2341 0.2900 0.0981 -0.9701 -0.3065 0.0892 0.0145 0.0016 0.3026 32 N1 2py -0.0067 -0.1224 0.6820 0.5203 1.7170 0.0983 -0.1254 -0.0444 -0.0381 -0.2216 33 N1 2pz 0.0007 0.1916 0.2502 0.0683 -0.7714 -0.2107 0.1101 0.0240 0.0041 0.2919 34 N1 2pz 0.0000 -0.0366 0.5259 0.4727 1.3963 -0.0373 -0.0932 -0.1141 -0.0080 -0.1000 35 N2 2py -0.0107 0.0319 0.0301 -0.0403 -0.0038 -0.0113 0.0012 -0.0100 0.0008 0.0270 36 N2 2py 0.0058 -0.1637 -0.0430 -0.0274 0.0250 0.0690 0.0504 0.0118 0.0378 0.0220 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0011 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0046 -0.0009 -0.0003 0.0001 -0.0059 -0.0002 0.0049 0.0044 -0.0170 -0.0009 2 FE 2py 0.1419 -0.0949 -0.0551 0.0025 -0.1494 0.0090 -0.1688 0.1570 0.1369 0.0131 3 FE 2py -0.2537 0.2183 0.0427 -0.0048 0.3038 -0.0158 0.2953 -0.3687 -0.2973 -0.0235 4 FE 2py 2.1248 -1.4843 0.7319 -0.0002 -0.0524 0.0155 -0.3376 1.2837 0.4159 0.4599 5 FE 2py -0.1385 -0.1221 -0.1351 0.0068 0.0666 0.0156 -0.5179 1.0963 -0.7539 -0.8299 6 FE 3d2- 0.0837 0.0133 0.1483 -0.0016 0.0411 -0.0006 -0.0191 0.1444 -0.1078 -0.0111 7 FE 3d2- -0.5671 0.0526 -0.6826 0.0081 -0.2784 0.0091 -0.0369 -0.6609 0.5993 0.0732 8 FE 3d2- 0.3576 0.8386 1.7705 -0.0204 0.6049 -0.0641 0.7453 2.1703 -3.4926 -0.3545 9 FE 3d1- 0.3293 -0.0277 0.0209 -0.0010 0.0702 -0.0044 0.0936 -0.0730 0.0318 -0.0381 10 FE 3d1- -1.5453 0.2950 -0.2695 0.0074 -0.5189 0.0229 -0.4472 0.2833 -0.0745 0.2060 11 FE 3d1- 0.7534 0.9556 -0.9530 -0.0111 1.1026 0.0133 -0.1290 -2.3916 0.4722 0.0217 12 FE 4f3- 0.0018 -0.0019 0.0005 0.0096 -0.0013 -0.0608 -0.0032 0.0008 0.0005 -0.0005 13 FE 4f2- 0.2834 -0.1872 0.0128 0.0010 -0.0141 0.0005 0.0041 0.0767 0.0200 -0.0195 14 FE 4f1- 0.2161 -0.1200 0.1161 -0.0016 0.0261 -0.0011 0.0197 0.0182 0.0255 0.0273 15 H2 1s 0.7633 0.9063 -0.2210 0.0012 0.0789 -0.0073 0.0032 0.2063 -0.6336 -0.6018 16 H2 1s -0.1212 -2.2570 1.2042 -0.0312 1.8126 -0.0407 0.9135 -1.0454 0.4527 2.5689 17 O1 2py 0.0255 0.0935 0.2847 0.1755 -0.1058 -0.1840 0.2332 0.0393 0.1131 -0.0342 18 O1 2py -0.1277 -0.1342 -0.7978 -0.4293 0.3014 0.5035 -0.6831 -0.2904 -0.2463 0.1523 19 O1 2py -0.3108 0.3687 -0.2387 0.8380 -0.2149 -1.2624 0.7015 -1.6995 1.9172 0.1569 20 O23 1s 1.5043 -0.6990 0.2577 0.0146 -1.1575 0.0139 -0.1552 0.9921 1.1299 -0.0581 21 O23 1s 2.5282 -1.4660 0.3382 0.0377 -2.7653 0.0390 -0.5398 2.4662 2.5925 -0.5028 22 O23 2px -0.2040 0.1805 -0.3848 0.3123 -0.1478 -0.2809 -0.3390 -0.0310 -0.0153 0.0628 23 O23 2px 1.0318 -0.6537 1.2587 -0.7674 0.5202 0.7539 1.0873 0.3740 -0.0908 -0.1836 24 O23 2px 0.5179 -0.0872 0.7117 1.4417 0.5595 -2.1428 -0.3658 1.0056 -1.8068 1.4452 25 O23 2py -0.3038 0.5018 -0.1198 -0.1726 -0.4627 0.1778 -0.0633 0.0434 0.2018 0.0398 26 O23 2py 1.5349 -1.4081 0.6367 0.4164 1.4904 -0.4953 0.3590 0.0181 -0.6559 -0.0127 27 O23 2py 0.2701 0.6095 0.6574 -0.8606 0.5840 1.1913 1.1851 -1.5414 0.7183 2.8225 28 N1 1s -0.0566 -0.0013 -0.0378 0.0004 -0.0208 -0.0003 0.0095 -0.0165 -0.1223 1.0637 29 N1 2px 0.0328 0.2713 0.4619 0.7842 0.3388 0.7519 -0.5809 0.0152 0.1713 -0.4719 30 N1 2px 0.2251 -0.2750 -0.3235 0.4451 0.0259 0.8768 -0.8497 -0.8095 1.2479 0.9374 31 N1 2py 0.1597 0.0227 0.2942 -0.4686 -0.3509 -0.3981 -0.1945 -0.5307 -0.6316 -0.1142 32 N1 2py -0.1113 -0.4254 0.0893 -0.2577 -0.8648 -0.4455 -0.3113 -0.3106 0.1310 0.5071 33 N1 2pz 0.0449 0.2128 -0.5474 0.0133 0.6004 -0.0501 0.6733 0.6053 0.2770 0.7735 34 N1 2pz -0.0744 -0.3416 -0.0863 0.0156 -0.2518 -0.0501 0.8114 1.0773 0.3343 -0.8150 35 N2 2py 0.0507 -0.2171 -0.2355 0.4664 -0.4458 0.4029 0.4636 -0.2765 -0.4657 0.3445 36 N2 2py -0.2522 0.0345 0.3361 0.2613 -0.4352 0.4412 0.6529 0.5551 -1.0168 -0.5479 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0736 -0.0026 0.0605 -0.1070 1.7289 0.3266 2 FE 2py -0.0204 -0.0005 0.0094 -0.0213 1.1776 0.2357 3 FE 2py 0.1117 -0.0021 0.0611 -0.0989 -0.6814 -0.1546 4 FE 2py -0.4402 -0.0114 0.4094 0.5825 0.0017 1.4451 5 FE 2py -0.2367 0.0066 -0.3406 0.2747 0.7806 -3.7335 6 FE 3d2- -0.0372 0.0002 -0.0008 -0.0025 -0.0006 0.0010 7 FE 3d2- 0.1978 0.0007 -0.0458 0.0305 0.0265 -0.0160 8 FE 3d2- 0.0655 -0.0398 1.2708 -1.0564 -0.4366 1.0110 9 FE 3d1- -0.0141 -0.0003 0.0056 0.0029 -0.0044 -0.0073 10 FE 3d1- 0.1121 0.0027 -0.0620 -0.0385 0.0499 0.0212 11 FE 3d1- -0.6498 -0.0032 0.1143 -0.1523 -0.1170 0.4242 12 FE 4f3- 0.0002 0.0377 0.0006 0.0005 0.0000 -0.0003 13 FE 4f2- 0.0181 -0.0003 -0.0126 0.0040 -0.0019 0.0068 14 FE 4f1- -0.0188 0.0004 0.0004 -0.0028 -0.0048 0.0034 15 H2 1s -0.3293 0.0210 -0.6348 -0.2483 -0.0310 -0.0549 16 H2 1s 1.3383 -0.1173 3.6253 1.1743 -0.4977 1.4673 17 O1 2py 0.0096 -0.0079 -0.0165 0.0118 -0.0050 0.0280 18 O1 2py -0.0822 -0.0178 0.0475 -0.0630 0.0299 -0.1980 19 O1 2py 0.2894 0.4063 -0.2435 0.5005 -0.1807 0.9881 20 O23 1s -0.0076 0.0133 -0.4232 0.3347 0.1226 -0.2331 21 O23 1s -0.1860 0.0550 -1.7281 0.8772 0.5143 -0.8540 22 O23 2px -0.0031 -0.0152 0.0002 -0.0169 0.0333 -0.0280 23 O23 2px 0.0649 -0.0321 0.1545 0.1584 -0.1343 0.2618 24 O23 2px 0.4051 0.6134 2.4182 -0.1279 -0.4596 1.5256 25 O23 2py 0.0139 0.0100 -0.0314 -0.0056 0.0477 0.0075 26 O23 2py -0.0514 0.0031 0.3676 0.1486 -0.1728 0.0572 27 O23 2py 1.2737 -0.5104 3.6163 0.7764 -1.1586 4.6210 28 N1 1s 1.3452 0.0408 -1.1935 0.1559 0.0245 -0.2702 29 N1 2px 0.6845 1.0057 0.0532 -0.1197 -0.0336 0.0530 30 N1 2px -0.9521 -1.7618 -0.3216 0.4941 0.1606 -0.0336 31 N1 2py 0.1816 -0.5792 -0.1744 0.7730 0.0766 -0.1011 32 N1 2py -0.0596 1.0248 0.1500 -1.6838 -0.3349 1.1203 33 N1 2pz -0.4232 0.0106 -0.1967 -0.7302 0.0373 -0.2159 34 N1 2pz 0.9348 -0.0164 0.3453 1.5342 -0.1689 1.2147 35 N2 2py -0.4974 0.5886 -0.0746 0.4911 0.0680 -0.0971 36 N2 2py 0.7868 -1.0360 0.2484 -1.2717 -0.3077 0.5911 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9901 1.9896 1.9855 1.9843 1.9753 1.9683 1.0016 1.0015 1.0014 1 FE 1s -0.5930 -0.0693 0.0015 -0.1366 0.0062 -0.1063 -0.0048 0.0004 -0.0002 0.0055 2 FE 1s -1.0481 -0.1286 0.0028 -0.2649 0.0121 -0.2128 -0.0097 0.0008 -0.0007 0.0093 3 FE 1s -0.6838 -0.1039 0.0022 -0.2083 0.0096 -0.1823 -0.0083 0.0007 -0.0001 0.0274 4 FE 1s -0.0345 -0.0931 0.0037 -0.1601 0.0016 0.5239 0.0255 -0.0041 0.0021 -0.1517 5 FE 1s -0.0384 0.4290 -0.0133 0.7485 -0.0196 -0.8885 -0.0432 0.0030 -0.0026 0.0936 6 FE 1s 0.0164 -0.0441 0.0014 -0.1160 0.0042 0.0097 0.0006 -0.0001 -0.0001 -0.0069 7 FE 2px 0.0000 -0.0024 -0.1344 -0.0038 -0.0824 0.0007 -0.0239 -0.0005 0.0029 0.0000 8 FE 2px 0.0001 -0.0162 -0.8876 -0.0252 -0.5536 0.0047 -0.1652 -0.0034 0.0213 -0.0001 9 FE 2px 0.0001 -0.0085 -0.4600 -0.0136 -0.3046 0.0010 -0.0583 -0.0044 -0.0100 0.0002 10 FE 2px 0.0001 0.0001 -0.0280 0.0008 0.0249 -0.0090 0.2044 -0.0047 -0.0995 0.0012 11 FE 2px -0.0001 -0.0013 -0.1766 0.0129 0.3835 0.0096 -0.1012 0.0164 0.1121 -0.0018 12 FE 2pz -0.0037 0.1392 -0.0017 -0.0727 0.0018 0.0227 0.0010 0.0000 0.0000 0.0019 13 FE 2pz -0.0237 0.9210 -0.0111 -0.4878 0.0122 0.1559 0.0066 0.0001 0.0001 0.0133 14 FE 2pz -0.0056 0.4611 -0.0050 -0.3142 0.0086 0.0917 0.0040 -0.0001 0.0001 -0.0037 15 FE 2pz -0.0636 0.2668 -0.0089 0.6084 -0.0197 -0.3405 -0.0172 0.0028 -0.0001 0.1256 16 FE 2pz -0.0392 0.0607 -0.0019 0.1942 -0.0082 0.1044 0.0048 -0.0002 0.0006 0.0025 17 FE 3d0 0.0025 0.0166 -0.0002 0.0086 -0.0006 -0.0754 -0.0019 -0.0203 -0.0112 -1.2695 18 FE 3d0 0.0009 0.0038 0.0001 -0.0167 0.0005 -0.0273 -0.0006 -0.0057 -0.0035 -0.3786 19 FE 3d0 0.0545 -0.2196 0.0072 -0.4949 0.0160 0.2495 0.0124 -0.0014 0.0001 -0.0695 20 FE 3d1+ -0.0001 -0.0002 -0.0288 0.0026 0.0819 0.0078 -0.1598 -0.8478 -0.9417 0.0215 21 FE 3d1+ 0.0000 -0.0004 -0.0405 0.0033 0.0955 0.0058 -0.1028 -0.2364 -0.2368 0.0058 22 FE 3d1+ -0.0001 -0.0014 -0.1621 0.0117 0.3553 0.0123 -0.1757 0.0407 0.2106 -0.0029 23 FE 3d2+ 0.0001 0.0003 0.0075 -0.0013 -0.0403 -0.0102 0.1715 -0.9355 0.8448 0.0074 24 FE 3d2+ -0.0001 0.0002 0.0206 -0.0024 -0.0581 -0.0065 0.1010 -0.2576 0.2070 0.0028 25 FE 3d2+ 0.0001 -0.0001 -0.0231 0.0014 0.0463 -0.0017 0.0429 0.0159 -0.0249 0.0002 26 FE 4f0 0.0001 0.0004 -0.0005 -0.0010 0.0010 0.0038 -0.0002 0.0001 0.0002 -0.0015 27 FE 4f1+ 0.0001 -0.0002 0.0016 -0.0006 0.0009 0.0001 -0.0008 -0.0004 0.0001 0.0000 28 FE 4f2+ -0.0001 0.0005 0.0013 0.0007 -0.0014 0.0000 -0.0024 -0.0005 0.0009 0.0001 29 FE 4f3+ 0.0000 -0.0010 -0.0001 -0.0005 -0.0001 0.0035 0.0002 0.0000 0.0000 -0.0006 30 O1 2pz -0.0194 -0.0308 -0.0809 0.0082 0.0829 0.2997 0.4591 0.0208 -0.1291 -0.0439 31 O1 2pz -0.0152 -0.0253 -0.0822 0.0081 0.1006 0.2455 0.3660 0.0195 -0.1153 -0.0363 32 O1 2pz 0.0330 -0.1474 0.0747 -0.3145 -0.1544 0.1933 0.1156 -0.0150 -0.0788 -0.0348 33 O23 2pz -0.0396 -0.0603 0.0849 0.0085 -0.0933 0.6615 -0.4110 -0.0242 0.1276 -0.0919 34 O23 2pz -0.0312 -0.0491 0.0854 0.0061 -0.1093 0.5398 -0.3268 -0.0222 0.1139 -0.0760 35 O23 2pz 0.0657 -0.2966 -0.0605 -0.6126 0.1831 0.4082 -0.0855 0.0126 0.0789 -0.0731 36 N1 1s -0.0214 0.0625 -0.0487 0.1394 0.0933 -0.0185 -0.0329 0.0036 0.0243 0.0060 37 N1 2px 0.0468 -0.1495 0.1131 -0.3438 -0.2231 0.0483 0.0879 -0.0186 -0.0690 -0.0110 38 N1 2px 0.0466 -0.1513 0.2226 -0.3538 -0.4488 0.0690 0.1072 -0.0239 -0.1629 -0.0198 39 N1 2py 0.0811 -0.2588 0.2086 -0.5958 -0.4085 0.0844 0.1321 -0.0098 -0.1177 -0.0195 40 N1 2py 0.0805 -0.2633 0.1888 -0.5988 -0.3682 0.1257 0.1469 -0.0195 -0.1459 -0.0360 41 N1 2pz 0.0655 -0.2059 0.1706 -0.4774 -0.3350 0.0561 0.1093 -0.0179 -0.0959 -0.0291 42 N1 2pz 0.0742 -0.2417 0.2022 -0.5444 -0.4001 0.1098 0.1461 -0.0241 -0.1605 -0.0163 43 N2 1s -0.0107 0.0318 0.0460 0.0648 -0.1007 -0.0133 0.0312 -0.0034 -0.0243 0.0036 44 N2 2px -0.0466 0.1520 0.2239 0.3194 -0.5019 -0.0684 0.1498 -0.0170 -0.1366 0.0145 45 N2 2px -0.0462 0.1549 0.2612 0.3194 -0.5795 -0.0943 0.1688 -0.0274 -0.2082 0.0252 46 N2 2pz 0.0326 -0.1048 -0.1614 -0.2210 0.3604 0.0421 -0.1041 0.0170 0.0957 -0.0170 47 N2 2pz 0.0369 -0.1231 -0.1914 -0.2512 0.4284 0.0723 -0.1367 0.0233 0.1608 -0.0117 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0228 0.0171 0.0112 0.0073 0.0064 0.0053 0.0050 0.0047 0.0034 0.0034 1 FE 1s 0.2132 0.0009 -0.1373 0.0015 -0.0015 0.1577 -0.3561 0.0016 -0.0038 0.1258 2 FE 1s 0.5840 0.0026 -0.4015 0.0050 -0.0057 0.5195 -1.2738 0.0060 -0.0139 0.4697 3 FE 1s 0.1603 0.0002 -0.0886 -0.0015 0.0042 -0.0354 0.5131 -0.0033 0.0053 -0.1874 4 FE 1s -2.0061 -0.0089 1.8806 -0.0152 0.0015 -2.1656 3.3130 -0.0095 0.0582 -2.0695 5 FE 1s 3.6979 0.0206 -4.7474 0.0153 -0.0716 -5.9327 1.0213 0.0006 -0.1674 6.6598 6 FE 1s 0.0735 0.0006 -0.1552 0.0009 -0.0056 -0.5900 0.3006 -0.0001 -0.0031 0.1389 7 FE 2px 0.0001 -0.0455 -0.0001 -0.0488 0.0339 -0.0012 -0.0016 -0.1103 0.0518 0.0009 8 FE 2px 0.0010 -0.3767 -0.0009 -0.4427 0.3168 -0.0116 -0.0154 -1.0731 0.5341 0.0091 9 FE 2px -0.0001 0.1213 0.0004 0.3406 -0.2443 0.0100 0.0140 1.0267 -0.5980 -0.0102 10 FE 2px -0.0059 1.0002 0.0003 1.2598 -0.5113 0.0229 0.0243 1.3075 -1.2157 -0.0330 11 FE 2px -0.0001 -0.0174 -0.0004 -0.1020 -0.2966 0.0060 0.0060 0.6284 0.3167 0.0102 12 FE 2pz -0.0028 0.0001 -0.0680 0.0002 -0.0012 -0.1120 0.0352 0.0001 -0.0010 0.0257 13 FE 2pz -0.0265 0.0012 -0.5817 0.0018 -0.0108 -1.0716 0.3369 0.0010 -0.0106 0.2722 14 FE 2pz -0.0470 -0.0007 0.3952 -0.0009 0.0083 0.8941 -0.3462 -0.0001 0.0122 -0.3143 15 FE 2pz 0.4731 -0.0033 0.8687 -0.0045 0.0328 3.5540 -1.4599 -0.0005 0.0294 -1.3418 16 FE 2pz -0.6487 -0.0040 0.9786 -0.0041 0.0195 1.7501 -0.4850 -0.0006 0.0288 -1.1386 17 FE 3d0 -0.1723 0.0014 -0.5181 -0.0055 0.0056 0.5598 0.3504 -0.0080 -0.0009 0.0267 18 FE 3d0 0.1325 -0.0026 0.9718 0.0137 -0.0158 -1.5760 -0.8392 0.0202 0.0027 -0.0700 19 FE 3d0 -0.6121 -0.0032 0.4815 0.0003 -0.0050 -0.7137 0.6611 -0.0027 0.0066 -0.2632 20 FE 3d1+ -0.0012 -0.0056 0.0029 -0.4287 -0.6915 0.0049 0.0007 0.0111 -0.1426 -0.0043 21 FE 3d1+ 0.0022 0.0428 -0.0044 0.9771 1.4603 -0.0124 -0.0039 -0.3358 0.2522 0.0077 22 FE 3d1+ 0.0030 -0.3951 -0.0025 -0.5935 0.1588 -0.0043 -0.0038 -0.0673 0.2743 0.0057 23 FE 3d2+ 0.0015 -0.1467 0.0015 0.5767 -0.3994 0.0044 0.0026 -0.3658 0.1235 0.0023 24 FE 3d2+ -0.0016 0.1014 -0.0033 -1.1569 0.6161 -0.0058 -0.0030 0.9640 -0.2211 -0.0035 25 FE 3d2+ -0.0004 0.2164 -0.0014 0.0522 0.0688 0.0039 0.0013 0.1431 -0.0692 -0.0030 26 FE 4f0 -0.0062 -0.0003 0.0116 0.0019 -0.0008 -0.0585 -0.0577 0.0016 0.0014 -0.0197 27 FE 4f1+ -0.0002 -0.0127 0.0002 -0.0059 0.0176 -0.0001 -0.0002 0.0025 0.0307 -0.0010 28 FE 4f2+ -0.0002 -0.0018 0.0016 0.0077 -0.0022 0.0054 -0.0001 0.0154 -0.0116 -0.0025 29 FE 4f3+ -0.0036 0.0010 -0.0015 0.0018 -0.0012 -0.0050 -0.0462 0.0068 -0.0039 -0.0098 30 O1 2pz 0.4394 -0.6861 0.1281 0.1683 0.0582 0.0749 0.3178 0.2816 -0.0231 -0.0017 31 O1 2pz -0.1395 0.3848 -0.1328 -0.0343 0.0943 -0.0160 -0.6120 -0.6752 0.1779 0.0421 32 O1 2pz -0.5426 0.1265 0.3948 -0.1127 0.2008 0.2968 -0.2670 -0.7809 0.2549 -0.6306 33 O23 2pz 0.8749 0.6896 0.2653 -0.1780 -0.0502 0.1422 0.6235 -0.2909 0.0235 -0.0022 34 O23 2pz -0.2805 -0.3876 -0.2739 0.0497 -0.1047 -0.0127 -1.2018 0.6926 -0.1822 0.0708 35 O23 2pz -1.0823 -0.1316 0.7839 0.1166 -0.1939 0.6201 -0.5047 0.7851 -0.2079 -1.2773 36 N1 1s 0.0871 -0.0312 -0.1328 -0.0268 0.0249 -0.0766 -0.0286 -0.0869 -0.1922 -0.2842 37 N1 2px -0.1902 0.1104 0.2328 0.0889 0.0480 0.1312 0.0830 0.1559 0.3232 0.4269 38 N1 2px -0.2398 0.0096 0.3004 0.3933 0.1383 0.1209 0.0932 -0.2498 -0.5370 -0.9974 39 N1 2py -0.3289 0.0975 0.4039 0.1847 -0.1033 0.2285 0.1445 0.2063 0.5348 0.7385 40 N1 2py -0.4152 0.1669 0.5198 0.3933 0.2537 0.2100 0.1613 -0.3310 -0.8462 -1.7255 41 N1 2pz -0.2381 0.0884 0.4258 0.1323 -0.0035 0.1097 0.0750 0.2067 0.4339 0.6386 42 N1 2pz -0.3274 0.1621 0.2573 0.4778 0.1574 0.1703 -0.0683 -0.2386 -0.7641 -1.4249 43 N2 1s 0.0434 0.0322 -0.0667 0.0275 -0.0269 -0.0373 -0.0126 0.0886 0.2026 -0.1340 44 N2 2px 0.1895 0.1432 -0.2341 0.2076 -0.0732 -0.1280 -0.0768 0.2635 0.6561 -0.4008 45 N2 2px 0.2389 0.1535 -0.2990 0.5398 0.2811 -0.1230 -0.0946 -0.4153 -1.0768 0.9534 46 N2 2pz -0.1188 -0.0915 0.2140 -0.1333 0.0078 0.0525 0.0328 -0.2102 -0.4576 0.3011 47 N2 2pz -0.1624 -0.1632 0.1271 -0.4784 -0.1532 0.0852 -0.0353 0.2439 0.8173 -0.6800 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0020 0.0019 0.0019 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s -0.1832 0.0019 0.3976 -0.0158 -0.0878 -0.0026 0.7073 0.0044 -0.0420 0.0009 2 FE 1s -0.7587 0.0085 1.7305 -0.0712 -0.4030 -0.0115 3.5402 0.0215 -0.2068 0.0050 3 FE 1s 0.5787 -0.0089 -1.5923 0.0751 0.4492 0.0112 -4.4415 -0.0122 0.1072 -0.0043 4 FE 1s 0.6894 0.0078 0.4162 -0.0542 -0.4482 -0.0036 7.6071 0.1221 -1.3225 0.0201 5 FE 1s 4.8793 -0.0163 -5.7587 0.0104 -0.2951 0.0274 9.7603 -0.1664 2.3481 -0.0478 6 FE 1s 0.4241 0.0008 -0.3514 0.0042 -0.0194 0.0018 1.1049 0.0749 -0.8300 0.0099 7 FE 2px 0.0005 -0.0095 -0.0005 -0.0245 0.0027 -0.0878 -0.0001 -0.0100 -0.0010 -0.0028 8 FE 2px 0.0060 -0.1128 -0.0053 -0.2831 0.0315 -1.1398 -0.0017 -0.1222 -0.0159 -0.1257 9 FE 2px -0.0078 0.1654 0.0084 0.4167 -0.0435 1.6581 0.0025 0.3249 0.0376 0.2301 10 FE 2px 0.0111 -0.4310 -0.0255 -0.9930 0.0846 -3.4731 -0.0030 -2.8314 -0.2831 -0.9140 11 FE 2px 0.0010 -0.0432 -0.0007 -0.0423 -0.0017 -0.4867 -0.0037 0.0764 -0.0035 -0.3639 12 FE 2pz -0.0659 0.0001 0.0752 -0.0013 0.0023 -0.0003 -0.0338 0.0000 -0.0003 0.0000 13 FE 2pz -0.7401 0.0013 0.9194 -0.0172 0.0155 -0.0038 -0.5686 -0.0074 0.0729 -0.0002 14 FE 2pz 1.0383 -0.0022 -1.2981 0.0186 -0.0465 0.0057 1.0892 0.0072 -0.0677 -0.0002 15 FE 2pz -2.9065 0.0014 3.1863 0.0227 0.4738 -0.0127 -7.1036 0.0404 -0.4000 0.0098 16 FE 2pz -1.3279 0.0014 1.3855 -0.0034 0.1051 -0.0072 -3.0305 -0.0485 0.4606 -0.0003 17 FE 3d0 -0.0330 0.0011 0.1413 0.0038 0.0276 -0.0001 -0.1908 0.0169 -0.1905 0.0020 18 FE 3d0 0.2371 -0.0035 -0.5751 -0.0147 -0.1221 0.0012 1.0361 -0.0704 0.7973 -0.0088 19 FE 3d0 0.6311 0.0046 -0.2274 0.0068 -0.0631 0.0031 1.4009 0.2615 -3.0069 0.0318 20 FE 3d1+ 0.0015 0.0097 -0.0015 -0.0419 0.0026 -0.1670 -0.0006 -0.0247 0.0006 0.1833 21 FE 3d1+ -0.0039 -0.0047 0.0054 0.1696 -0.0105 0.6696 0.0015 0.2001 0.0065 -0.7188 22 FE 3d1+ 0.0017 0.3135 0.0060 0.3101 -0.0475 0.2411 -0.0061 2.5760 0.2920 3.4725 23 FE 3d2+ -0.0012 0.0157 0.0005 0.0244 -0.0004 0.1416 0.0001 -0.0199 0.0009 0.1750 24 FE 3d2+ 0.0033 -0.0567 -0.0021 -0.0920 0.0033 -0.5105 -0.0003 -0.0150 -0.0108 -0.6663 25 FE 3d2+ -0.0007 -0.0271 -0.0030 -0.1194 0.0077 -0.1263 -0.0028 -0.8619 -0.0392 2.6596 26 FE 4f0 1.1500 0.0117 0.7893 -0.0146 -0.1130 0.0018 -0.1770 -0.0101 0.0688 -0.0001 27 FE 4f1+ -0.0071 1.3915 -0.0120 -0.2197 0.0198 -0.0427 -0.0006 -0.0835 -0.0089 -0.0541 28 FE 4f2+ 0.0093 -0.1935 -0.0102 -1.3422 0.1718 0.3147 0.0002 0.1639 0.0122 -0.0099 29 FE 4f3+ 0.0652 0.0088 0.1204 0.1724 1.3869 -0.0153 0.1145 -0.0076 0.0992 0.0000 30 O1 2pz -0.0316 -0.0371 0.0736 -0.0545 -0.0006 -0.1198 0.0114 -0.3369 0.1675 0.0367 31 O1 2pz 0.0084 0.1194 -0.1043 0.2436 0.0287 0.6290 -0.3928 1.1437 -0.4524 -0.0380 32 O1 2pz -0.2513 -0.0033 0.3080 0.0821 -0.0397 0.9417 -0.6969 -0.4623 -0.4921 -0.8550 33 O23 2pz -0.0631 0.0385 0.1514 0.0493 -0.0148 0.1173 0.0206 0.2804 0.4159 -0.0445 34 O23 2pz 0.0218 -0.1231 -0.2271 -0.2194 0.1191 -0.6243 -0.7811 -0.9865 -1.1935 0.0592 35 O23 2pz -0.4949 0.0102 0.6051 -0.0962 -0.0926 -0.9454 -1.4134 0.5501 -0.8369 0.8684 36 N1 1s 0.0242 -0.0004 -0.0293 0.0006 -0.0088 0.0273 0.0619 -0.0035 -0.0019 0.0066 37 N1 2px -0.0474 -0.0148 0.0831 -0.0376 0.0018 -0.1404 -0.0030 -0.6378 0.2185 0.4357 38 N1 2px -0.2364 -0.0313 0.3900 -0.0296 -0.0033 0.0582 0.0027 -0.6496 -0.5470 -1.0148 39 N1 2py -0.0819 -0.0049 0.1458 -0.0054 -0.0029 -0.0961 -0.0063 0.3008 0.4961 -0.4993 40 N1 2py -0.4032 -0.0014 0.6782 -0.0611 -0.0227 -0.1773 -0.0010 -0.1360 -0.8103 0.7875 41 N1 2pz -0.1038 -0.0001 0.1582 -0.0056 0.0091 -0.0930 -0.1245 0.3862 -0.4539 0.3632 42 N1 2pz -0.4085 -0.0354 0.4232 -0.1219 -0.0304 -0.2693 -0.0544 -0.4074 0.3045 -0.4931 43 N2 1s 0.0128 0.0008 -0.0139 -0.0002 -0.0050 -0.0267 0.0305 0.0041 -0.0010 -0.0072 44 N2 2px 0.0473 -0.0130 -0.0833 -0.0176 0.0024 -0.1501 0.0028 0.0124 -0.2746 -0.2018 45 N2 2px 0.2359 -0.0177 -0.3951 -0.0575 0.0179 -0.1227 0.0009 -0.5678 0.4198 0.1595 46 N2 2pz -0.0518 0.0011 0.0782 0.0035 0.0056 0.0906 -0.0610 -0.3229 -0.2798 -0.3498 47 N2 2pz -0.2067 0.0354 0.2166 0.1088 -0.0333 0.2672 -0.0293 0.3566 0.2162 0.4907 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0003 -0.0013 -0.0828 0.0010 -0.1336 0.0036 0.0000 -0.0146 0.0002 -0.0076 2 FE 1s -0.0020 -0.0086 -0.5364 0.0065 -0.9771 0.0583 0.0014 0.2514 -0.0010 0.0492 3 FE 1s 0.0028 0.0168 0.9892 -0.0128 1.4815 0.0522 -0.0026 -0.4862 0.0021 -0.1186 4 FE 1s -0.0098 -0.0313 -1.7001 0.0211 -4.2919 -1.6929 0.0073 1.5160 0.0009 -1.0316 5 FE 1s 0.0995 0.1105 5.7366 -0.0718 36.7207 -3.6594 -0.0634 -12.4933 0.0239 3.6588 6 FE 1s -0.0019 -0.0049 -0.1653 0.0015 1.4864 -1.6881 -0.0017 -0.5709 0.0032 0.5246 7 FE 2px -0.0118 -0.0018 0.0004 0.0163 0.0001 0.0002 -0.0204 0.0000 0.0526 -0.0005 8 FE 2px 0.3593 -0.0669 -0.0024 -0.2088 -0.0003 0.0000 0.0261 0.0000 0.0057 -0.0002 9 FE 2px -0.6760 0.1774 0.0047 0.4825 0.0004 0.0000 -0.0987 0.0002 0.0533 0.0001 10 FE 2px 3.0547 -1.1604 -0.0217 -2.8515 -0.0004 0.0006 0.9794 -0.0019 -0.3079 -0.0014 11 FE 2px 1.7544 0.2639 -0.0296 -0.9481 -0.0040 -0.0070 -0.6181 0.0032 -0.7024 -0.0023 12 FE 2pz 0.0000 -0.0001 -0.0062 0.0001 0.0392 -0.0608 -0.0001 -0.0209 -0.0002 0.1000 13 FE 2pz 0.0000 0.0027 0.1299 -0.0021 -0.1789 0.1808 0.0000 -0.0209 0.0000 0.0212 14 FE 2pz 0.0000 -0.0070 -0.3484 0.0055 0.3690 -0.4888 0.0000 0.0372 -0.0003 0.0775 15 FE 2pz 0.0040 0.0674 3.1860 -0.0501 -1.1796 5.7246 -0.0003 -0.3515 -0.0061 0.4837 16 FE 2pz -0.0150 -0.0071 -0.5308 0.0050 -8.2061 3.2398 0.0139 2.5159 -0.0062 -1.2827 17 FE 3d0 -0.0010 0.0001 0.0214 -0.0004 -0.0523 -0.0901 -0.0001 -0.0163 0.0002 -0.0095 18 FE 3d0 0.0042 -0.0037 -0.2703 0.0042 0.3289 0.3830 0.0002 0.0639 -0.0012 0.1225 19 FE 3d0 -0.0263 -0.0302 -0.8747 0.0147 -5.1962 -7.2344 0.0054 1.5961 0.0201 -3.8531 20 FE 3d1+ -0.0982 0.0278 -0.0002 -0.0480 0.0002 -0.0001 -0.0259 0.0000 -0.0098 0.0000 21 FE 3d1+ 0.4722 -0.1084 0.0029 0.3557 -0.0012 0.0013 0.1223 0.0000 0.1311 0.0005 22 FE 3d1+ -1.8818 3.5049 -0.0689 -0.4467 0.0020 -0.0154 -1.0273 -0.0015 -1.8661 -0.0118 23 FE 3d2+ 0.1055 0.0834 -0.0028 -0.0703 -0.0001 -0.0003 0.0202 0.0000 0.0012 -0.0001 24 FE 3d2+ -0.4685 -0.4576 0.0149 0.3382 0.0005 0.0019 -0.1043 0.0002 0.0302 0.0009 25 FE 3d2+ 1.0910 2.2811 -0.0941 -3.6353 0.0015 -0.0154 0.5316 -0.0047 -2.5323 -0.0152 26 FE 4f0 0.0005 -0.0011 -0.0234 0.0002 0.0005 0.0409 0.0010 -0.0047 0.0011 0.0060 27 FE 4f1+ 0.0150 -0.0312 0.0010 -0.0283 0.0005 0.0003 0.0182 -0.0006 -0.0188 -0.0004 28 FE 4f2+ 0.0177 0.0590 -0.0012 0.0609 0.0000 -0.0015 -0.0177 0.0005 -0.0125 0.0008 29 FE 4f3+ -0.0014 -0.0006 -0.0642 0.0004 0.0013 -0.0262 -0.0004 0.0011 -0.0010 -0.0141 30 O1 2pz -0.2016 -0.1612 -0.1946 -0.1614 -0.0775 -0.0457 0.0209 0.0208 -0.0354 0.0235 31 O1 2pz 0.4701 0.6242 0.7464 0.7094 0.3257 0.1701 -0.1288 -0.1412 0.1996 -0.1938 32 O1 2pz -2.3354 -1.9207 -1.6086 1.2550 -4.3873 -2.3037 -0.1156 1.5387 0.6777 -0.7425 33 O23 2pz 0.2006 0.1492 -0.3962 0.1707 -0.1567 -0.0921 -0.0205 0.0420 0.0349 0.0472 34 O23 2pz -0.4666 -0.5802 1.5143 -0.7441 0.6571 0.3433 0.1263 -0.2843 -0.1958 -0.3887 35 O23 2pz 2.2824 1.8100 -3.4113 -1.1795 -8.7832 -4.6363 0.1367 3.0759 -0.6741 -1.5050 36 N1 1s -0.0737 0.0345 0.0121 0.0698 0.3804 -0.2275 1.1618 1.5908 0.0973 0.0960 37 N1 2px 0.1837 0.4319 0.3648 1.1435 -0.0102 -0.0880 -0.0686 0.1049 -0.8536 0.2481 38 N1 2px 0.8068 -0.7102 0.1881 1.5713 -1.1339 -0.5525 0.3626 0.1836 2.6751 -0.8975 39 N1 2py -0.3282 0.3444 0.5984 -0.6193 -0.0178 -0.1500 0.1007 0.1856 0.7231 0.4359 40 N1 2py -0.1987 0.9661 0.2310 -1.5433 -1.9582 -0.9788 0.0988 0.3080 -2.1301 -1.5812 41 N1 2pz 0.1186 -0.5998 -0.7535 0.0320 0.4625 0.4210 0.2358 0.1839 -0.3380 -0.8353 42 N1 2pz 0.2458 -1.1785 -1.1646 0.2285 -0.1915 1.4175 -0.0514 0.0654 1.0001 2.9912 43 N2 1s 0.0741 -0.0347 0.0051 -0.0689 0.1890 -0.1135 -1.1547 0.8004 -0.1016 0.0478 44 N2 2px -0.1999 0.4943 -0.3626 0.0496 0.0106 0.0857 0.0513 -0.1065 0.2029 -0.2478 45 N2 2px 0.2407 0.4767 -0.1705 -0.5444 1.1320 0.5615 0.2652 -0.1814 -0.5186 0.9008 46 N2 2pz -0.1262 0.5793 -0.3919 -0.0168 0.2313 0.2108 -0.2361 0.0937 0.3434 -0.4139 47 N2 2pz -0.2493 1.1496 -0.6205 -0.2059 -0.0954 0.7022 0.0545 0.0305 -1.0235 1.4840 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0001 -0.0349 -0.0006 0.0002 2.4316 -0.1815 0.0999 2 FE 1s -0.0002 -0.0762 -0.0007 -0.0004 2.5207 -0.2082 0.1348 3 FE 1s 0.0004 0.1200 0.0007 0.0012 -1.6135 0.1704 -0.1291 4 FE 1s -0.0034 -0.3626 -0.0017 -0.0024 1.5934 0.5114 0.8937 5 FE 1s 0.0239 -3.3089 -0.0264 -0.0219 -2.9833 -14.2302 -15.3886 6 FE 1s 0.0059 -0.3170 -0.0022 -0.0077 0.2927 -0.9412 -10.0439 7 FE 2px 0.1915 -0.0112 1.7478 0.1685 0.0002 -0.0005 0.0000 8 FE 2px 0.0564 -0.0077 1.2106 0.1246 0.0001 -0.0004 0.0000 9 FE 2px 0.1131 0.0047 -0.7420 -0.0933 -0.0001 0.0003 0.0000 10 FE 2px -0.9508 -0.0060 0.9027 0.3977 0.0001 -0.0012 -0.0004 11 FE 2px -0.3988 -0.0085 -0.2692 5.9250 -0.0012 -0.0087 -0.0035 12 FE 2pz 0.0003 1.7612 0.0110 0.0031 0.0153 0.0420 0.0099 13 FE 2pz 0.0001 1.2146 0.0076 0.0022 -0.0037 0.0348 0.0090 14 FE 2pz 0.0002 -0.7451 -0.0046 -0.0017 0.0481 -0.0385 -0.0139 15 FE 2pz -0.0013 1.3734 0.0084 0.0076 -0.7455 0.1489 0.2115 16 FE 2pz -0.0091 0.9567 0.0075 0.0160 0.6419 7.1904 8.4928 17 FE 3d0 0.0001 0.0073 0.0000 0.0000 -0.0187 -0.0015 -0.0039 18 FE 3d0 -0.0003 -0.0811 -0.0005 -0.0002 0.1099 0.0041 0.0163 19 FE 3d0 -0.0052 -0.2026 -0.0011 -0.0064 0.5575 -0.0093 0.3887 20 FE 3d1+ -0.0030 0.0000 0.0037 -0.0012 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0259 0.0001 -0.0246 -0.0055 0.0000 0.0001 -0.0001 22 FE 3d1+ 1.5215 0.0038 -0.3254 -1.2578 0.0002 0.0024 0.0013 23 FE 3d2+ 0.0120 0.0000 0.0017 -0.0087 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0935 0.0000 -0.0062 0.0400 0.0000 0.0000 -0.0001 25 FE 3d2+ 0.3507 -0.0029 0.1730 1.0722 -0.0001 -0.0021 -0.0004 26 FE 4f0 0.0004 0.0098 0.0000 0.0000 -0.0052 0.0016 -0.0006 27 FE 4f1+ 0.0055 0.0000 0.0038 -0.0040 0.0000 0.0002 0.0001 28 FE 4f2+ 0.0062 0.0000 -0.0061 0.0122 0.0000 0.0000 0.0000 29 FE 4f3+ -0.0004 -0.0029 0.0002 0.0002 0.0037 0.0036 0.0022 30 O1 2pz -0.0423 0.0051 0.0051 -0.0045 0.0071 -0.0084 0.0009 31 O1 2pz 0.3051 0.0254 -0.1051 0.0330 -0.0901 0.0646 -0.0044 32 O1 2pz -0.9127 0.1368 -0.0236 -1.4670 0.3255 0.1523 0.5695 33 O23 2pz 0.0424 0.0102 -0.0049 0.0041 0.0142 -0.0167 0.0017 34 O23 2pz -0.3058 0.0493 0.1052 -0.0307 -0.1801 0.1285 -0.0087 35 O23 2pz 0.9075 0.2650 0.0278 1.4576 0.6501 0.2987 1.1375 36 N1 1s -0.1748 -0.0476 -0.0013 0.2960 0.0628 0.2734 0.0366 37 N1 2px -0.7348 -0.0019 0.0797 0.1168 0.0063 0.0351 -0.0243 38 N1 2px 1.4801 0.1058 -0.2134 -0.6728 0.0777 -0.1786 0.1455 39 N1 2py -0.0439 -0.0022 -0.0037 0.0535 0.0106 0.0605 -0.0410 40 N1 2py 0.1978 0.1789 0.1327 -0.3849 0.1352 -0.3105 0.2499 41 N1 2pz 0.4653 0.0582 -0.0361 0.0821 0.0071 0.1439 0.0482 42 N1 2pz -1.2427 -0.0618 0.2188 -0.5548 0.0510 -1.0165 -0.4860 43 N2 1s 0.1748 -0.0231 0.0012 -0.2962 0.0315 0.1379 0.0184 44 N2 2px -0.4077 0.0008 0.0366 0.1046 -0.0062 -0.0352 0.0238 45 N2 2px 0.9173 -0.1022 0.0065 -0.6681 -0.0778 0.1803 -0.1438 46 N2 2pz -0.4688 0.0290 0.0364 -0.0815 0.0036 0.0723 0.0239 47 N2 2pz 1.2511 -0.0304 -0.2186 0.5521 0.0252 -0.5097 -0.2429 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9897 1.9850 1.9714 1.0016 1.0016 0.0171 0.0073 0.0066 0.0047 0.0034 1 FE 2py 0.1309 -0.0864 0.0290 -0.0002 -0.0025 0.0455 -0.0496 -0.0297 -0.1112 -0.0512 2 FE 2py 0.8645 -0.5798 0.2000 -0.0015 -0.0181 0.3769 -0.4503 -0.2774 -1.0832 -0.5291 3 FE 2py 0.4463 -0.3205 0.0766 0.0056 0.0086 -0.1217 0.3468 0.2093 1.0357 0.5934 4 FE 2py 0.0262 0.0070 -0.2138 0.0201 0.0850 -1.0008 1.2752 0.4429 1.3207 1.2093 5 FE 2py 0.1962 0.3853 0.0755 -0.0317 -0.0930 0.0177 -0.0968 0.2853 0.6349 -0.3211 6 FE 3d2- 0.0092 0.0373 0.1120 -0.7734 1.0100 -0.1413 -0.5853 -0.3847 0.3550 0.1225 7 FE 3d2- 0.0239 0.0598 0.0771 -0.2110 0.2487 0.0967 1.1808 0.6016 -0.9532 -0.2199 8 FE 3d2- -0.0244 -0.0414 0.0482 0.0124 -0.0264 0.2142 -0.0547 0.0596 -0.1354 -0.0664 9 FE 3d1- 0.0249 0.0667 0.1120 1.0061 0.7881 0.0067 -0.4009 0.7005 0.0268 0.1421 10 FE 3d1- 0.0428 0.0927 0.0813 0.2687 0.1921 -0.0480 0.9270 -1.4911 -0.3675 -0.2518 11 FE 3d1- 0.1820 0.3656 0.1596 -0.0733 -0.1794 0.3981 -0.5915 -0.1260 -0.0786 -0.2719 12 FE 4f3- -0.0003 0.0009 0.0002 -0.0001 -0.0002 0.0013 -0.0019 -0.0006 -0.0055 -0.0054 13 FE 4f2- 0.0013 0.0008 -0.0026 -0.0003 0.0010 -0.0022 -0.0082 -0.0035 -0.0150 -0.0116 14 FE 4f1- -0.0020 0.0011 0.0007 0.0003 -0.0001 0.0135 -0.0099 -0.0151 -0.0061 -0.0346 15 O23 2pz -0.1368 -0.0781 0.7904 -0.0059 -0.1823 -1.1916 -0.2964 0.1157 -0.4898 -0.0396 16 O23 2pz -0.1421 -0.1195 0.6373 -0.0043 -0.1686 0.6720 0.0769 0.1463 1.1822 0.3086 17 O23 2pz 0.1380 0.2968 0.1674 -0.0464 -0.1128 0.2223 0.2134 0.3128 1.3557 0.4055 18 N1 1s 0.0899 0.1710 0.0430 -0.0114 -0.0333 0.0550 -0.0477 -0.0404 -0.1528 0.3456 19 N1 2px -0.2227 -0.4316 -0.0978 0.0257 0.0970 -0.0997 0.1892 0.0948 0.2117 -0.5541 20 N1 2px -0.2016 -0.3943 -0.1163 0.0393 0.1225 -0.1703 0.3883 -0.2509 -0.3382 0.8911 21 N1 2py -0.3779 -0.7358 -0.1817 0.0566 0.1664 -0.2263 0.3062 0.0592 0.4003 -0.9733 22 N1 2py -0.4737 -0.9163 -0.2089 0.0915 0.2794 -0.2106 0.8371 -0.4357 -0.6395 1.5910 23 N1 2pz -0.3158 -0.6125 -0.1411 0.0517 0.1335 -0.1564 0.2300 -0.0044 0.3597 -0.7804 24 N1 2pz -0.3756 -0.7337 -0.1988 0.0802 0.2335 -0.2858 0.8180 -0.2877 -0.4190 1.3870 25 N2 2py 0.0039 0.0057 -0.0062 0.0061 -0.0007 -0.0267 -0.0107 -0.0523 0.0165 -0.0072 26 N2 2py -0.0625 -0.1169 -0.0037 0.0117 0.0337 0.0431 0.0817 -0.0004 -0.0291 0.0236 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py 0.0086 -0.0246 -0.0013 0.0877 -0.0101 -0.0027 -0.0001 0.0120 -0.0021 -0.0161 2 FE 2py 0.1021 -0.2855 -0.0134 1.1402 -0.1294 -0.1216 0.0040 -0.3607 -0.0621 0.2071 3 FE 2py -0.1463 0.4202 0.0178 -1.6588 0.3380 0.2202 -0.0063 0.6795 0.1676 -0.4801 4 FE 2py 0.3534 -1.0014 -0.0270 3.4714 -2.8855 -0.8370 0.0152 -3.0751 -1.1129 2.8472 5 FE 2py 0.0375 -0.0460 0.0177 0.4886 0.0593 -0.3498 0.0212 -1.7590 0.2922 0.9262 6 FE 3d2- 0.0119 -0.0261 0.0008 0.1418 0.0162 -0.1739 0.0009 0.1046 -0.0828 -0.0666 7 FE 3d2- -0.0444 0.0966 -0.0006 -0.5130 0.0278 0.6663 -0.0021 -0.4671 0.4582 0.3221 8 FE 3d2- -0.0235 0.1159 -0.0050 -0.1257 0.8199 -2.7179 0.0234 1.1037 -2.3106 -3.5761 9 FE 3d1- -0.0108 -0.0403 0.0003 0.1666 -0.0189 0.1816 -0.0032 0.0973 0.0265 0.0475 10 FE 3d1- 0.0136 0.1663 0.0004 -0.6696 0.1788 -0.7198 0.0146 -0.4705 -0.1047 -0.3546 11 FE 3d1- -0.2920 0.3162 0.0490 -0.2398 2.6647 3.4389 -0.0351 1.8846 3.4854 0.3912 12 FE 4f3- 0.0209 -0.1649 1.4023 -0.0348 -0.0023 -0.0012 0.0528 0.0023 -0.0035 -0.0007 13 FE 4f2- -0.1562 1.3489 0.1682 0.3111 -0.1603 0.0128 -0.0021 0.0175 -0.0593 0.0612 14 FE 4f1- -1.3978 -0.1802 0.0000 0.0302 -0.0823 -0.0508 0.0006 -0.0159 -0.0307 0.0296 15 O23 2pz -0.0560 0.0917 0.0068 -0.2063 0.5473 -0.0788 0.0084 -0.3474 0.2728 -0.2922 16 O23 2pz 0.1761 -0.4096 -0.0243 1.0878 -1.8863 0.1166 -0.0242 0.8056 -1.0515 1.2736 17 O23 2pz -0.0319 -0.1531 0.0532 1.6316 0.8471 1.5198 0.0293 -4.0237 3.3047 2.0330 18 N1 1s 0.0011 0.0011 -0.0012 -0.0475 -0.0066 0.0105 -0.0008 0.1267 0.0574 -0.1192 19 N1 2px 0.0052 -0.0035 0.0077 0.0949 0.3395 -0.5052 -0.9750 0.3151 0.3502 0.6142 20 N1 2px -0.0022 -0.0627 0.0719 0.1731 -0.1894 0.7833 -0.9659 0.1779 0.9759 1.5200 21 N1 2py 0.0184 -0.0389 -0.0031 0.2500 -0.2312 -0.1119 0.5660 0.2183 0.8005 -0.4539 22 N1 2py 0.0220 -0.0836 -0.0393 0.1427 -0.9503 -0.0869 0.5529 -0.5795 0.4008 0.1962 23 N1 2pz 0.0004 -0.0086 0.0030 0.1597 0.6158 0.5914 -0.0037 -0.2209 -1.0177 -0.0291 24 N1 2pz 0.0476 -0.1985 -0.0185 0.4617 -0.6652 -0.8529 0.0059 -0.4339 -2.0065 -0.3374 25 N2 2py 0.0046 -0.0177 0.0027 0.0419 -0.3982 0.3608 -0.5726 -0.1811 0.1010 -0.7541 26 N2 2py 0.0139 -0.0025 0.0324 -0.0829 -0.2998 -0.7440 -0.5423 -0.4561 -0.6421 -1.2230 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0001 -0.0202 0.0521 -0.1919 1.7488 0.1570 2 FE 2py 0.0004 0.0259 0.0060 -0.0570 1.2115 0.1168 3 FE 2py -0.0011 -0.0980 0.0519 -0.1124 -0.7427 -0.0892 4 FE 2py 0.0071 0.9750 -0.2972 0.9479 0.9045 0.3970 5 FE 2py 0.0043 -0.6069 -0.6936 0.3977 -0.2308 5.9302 6 FE 3d2- -0.0002 -0.0199 -0.0005 0.0120 -0.0016 0.0083 7 FE 3d2- 0.0012 0.1033 -0.0330 -0.0932 0.0058 -0.0392 8 FE 3d2- -0.0109 -0.5396 2.5375 0.3470 -0.1797 -1.0736 9 FE 3d1- 0.0001 -0.0252 -0.0104 0.0031 0.0038 -0.0018 10 FE 3d1- -0.0009 0.1195 0.1333 -0.0261 -0.0249 -0.0035 11 FE 3d1- 0.0051 -1.0180 -1.8859 -1.5150 -0.3329 -1.2594 12 FE 4f3- -0.0439 0.0004 0.0009 0.0016 0.0001 -0.0017 13 FE 4f2- 0.0006 0.0171 0.0126 0.0071 0.0060 -0.0121 14 FE 4f1- -0.0002 0.0177 -0.0185 -0.0040 0.0038 -0.0040 15 O23 2pz -0.0002 -0.0364 0.0601 -0.0730 -0.0086 0.0072 16 O23 2pz 0.0014 0.2231 -0.3392 0.5277 0.1815 -0.0555 17 O23 2pz 0.0117 0.2172 -1.1774 -1.5754 0.0597 2.5348 18 N1 1s -0.0040 2.0051 0.1791 0.3017 0.0013 0.5086 19 N1 2px -1.0958 0.0969 0.7247 0.0431 -0.0033 0.0520 20 N1 2px 1.5285 0.1049 -2.1394 -0.1963 0.1290 -0.3815 21 N1 2py 0.6315 0.0480 -0.0140 0.7884 0.0768 0.1776 22 N1 2py -0.8783 0.4687 0.2007 -1.7161 -0.0698 -1.1151 23 N1 2pz 0.0007 0.4103 -0.5915 -0.8089 -0.0622 0.1415 24 N1 2pz -0.0039 -0.1006 1.7668 2.1582 0.3726 -0.9583 25 N2 2py -0.6340 -0.0627 -0.6354 0.3553 0.0411 0.0436 26 N2 2py 0.8769 0.1479 1.9543 -0.6854 -0.1463 -0.2270 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4873 0.4859 0.9698 1.8264 3.6496 0.1252 0.0625 2px 4.2675 0.0000 0.0000 1.5209 3.6397 1.1500 2.3986 2pz 4.7677 0.0000 0.0000 1.6456 3.3144 2.4444 1.2200 3d0 2.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.3711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.1649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2714 0.0000 0.0000 1.9173 3.2417 3.5850 -0.0340 3d2- 2.1477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8370 0.4859 0.9698 6.9103 13.8454 7.3046 3.6470 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00470092 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00356708 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.48288140 0.00000000 0.00000000 -214.60398986 0.00000000 -453.12082006 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.43675240 0.00000000 0.00000000 -30.56621828 0.00000000 3.67697830 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.37952356 0.00000000 0.00000000 119.19786087 0.00000000 -238.57738443 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.99213241 0.00000000 0.00000000 -17.18633123 0.00000000 34.17846365 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00026486 0.00026470 -0.00050508 0.00025491 -0.00025033 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM -0.00141795 0.00146029 -0.00141361 0.00145497 0.00008370 ATVX 0.00005511 -0.00021552 0.00016639 -0.00019949 -0.00019351 AIVX -0.00018033 0.00014774 -0.00009665 0.00011617 -0.00001308 VJAIP 0.00001738 0.00000000 0.00000000 0.00000000 0.00001738 VJAIM -0.00001673 0.00000000 0.00000000 0.00000000 -0.00001673 BVATP -0.00011099 0.00012549 -0.00010644 0.00012406 0.00003212 BVATM 0.00027043 -0.00026692 0.00026945 -0.00026757 0.00000540 BJATP 0.00000211 0.00000000 0.00000000 0.00000000 0.00000211 BJATM 0.00002811 0.00000000 0.00000000 0.00000000 0.00002811 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00161772 0.00151578 -0.00168593 0.00148304 -0.00030482 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00009807 -0.00009393 0.00003984 0.00000149 0.00004547 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM 0.00095527 -0.00099216 0.00107207 -0.00106362 -0.00002844 ATVX -0.00007293 0.00017117 -0.00013821 0.00015047 0.00011050 AIVX 0.00016621 -0.00015732 0.00008700 -0.00010650 -0.00001061 VJAIP -0.00001679 0.00000000 0.00000000 0.00000000 -0.00001679 VJAIM 0.00002238 0.00000000 0.00000000 0.00000000 0.00002238 BVATP 0.00008678 -0.00009413 0.00008486 -0.00009249 -0.00001499 BVATM -0.00019042 0.00018872 -0.00019486 0.00019054 -0.00000602 BJATP -0.00000205 0.00000000 0.00000000 0.00000000 -0.00000205 BJATM -0.00000754 0.00000000 0.00000000 0.00000000 -0.00000754 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00103899 -0.00097766 0.00095070 -0.00092012 0.00009192 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6819 -3.1231 -3.1101 -1.5544 -1.5369 -0.9707 -0.9116 -0.8253 -0.7963 -0.7475 1 FE 1s 0.6129 -0.0012 0.0001 -0.0379 0.0118 -0.0811 -0.0071 -0.0534 -0.0019 0.0003 2 FE 1s 1.0867 -0.0028 0.0002 -0.0789 0.0246 -0.1743 -0.0152 -0.0967 -0.0035 0.0006 3 FE 1s 0.7212 0.0004 -0.0002 -0.0636 0.0198 -0.1417 -0.0133 -0.1657 -0.0060 0.0014 4 FE 1s 0.0238 0.0029 -0.0004 0.1652 -0.0523 0.2419 0.0220 0.0394 0.0015 -0.0014 5 FE 1s -0.0081 -0.0026 0.0003 -0.0131 0.0043 -0.0567 -0.0050 0.0252 0.0010 0.0004 6 FE 1s 0.0007 -0.0001 0.0000 -0.0038 0.0012 0.0117 0.0015 0.0472 0.0017 -0.0005 7 FE 2px 0.0000 0.0315 0.1547 -0.0028 -0.0087 -0.0010 0.0129 0.0003 -0.0118 0.0043 8 FE 2px 0.0003 0.2092 1.0261 -0.0193 -0.0607 -0.0071 0.0917 0.0019 -0.0843 0.0306 9 FE 2px 0.0001 0.1102 0.5399 -0.0061 -0.0190 -0.0026 0.0314 0.0025 -0.0669 0.0481 10 FE 2px 0.0001 0.0008 0.0052 0.0143 0.0448 0.0062 -0.0734 -0.0036 0.1095 -0.0576 11 FE 2px 0.0000 0.0000 0.0003 -0.0008 -0.0026 0.0004 -0.0044 -0.0100 0.2257 -0.2093 12 FE 2pz -0.0001 -0.1540 0.0314 0.0095 -0.0030 0.0152 0.0011 -0.0167 -0.0006 0.0002 13 FE 2pz -0.0008 -1.0214 0.2084 0.0664 -0.0206 0.1080 0.0076 -0.1194 -0.0042 0.0017 14 FE 2pz 0.0005 -0.5427 0.1105 0.0263 -0.0080 0.0308 0.0012 -0.1046 -0.0036 0.0013 15 FE 2pz -0.0009 -0.0053 0.0015 -0.0621 0.0192 -0.0429 -0.0005 0.2929 0.0099 -0.0039 16 FE 2pz 0.0010 0.0026 -0.0005 0.0100 -0.0033 0.0428 0.0059 0.1800 0.0060 -0.0023 17 FE 3d0 0.0016 0.0017 -0.0004 0.0042 -0.0011 0.0495 0.0034 -0.0086 -0.0020 -0.0001 18 FE 3d0 0.0016 0.0046 -0.0009 0.0056 -0.0017 0.0345 0.0028 0.0128 -0.0003 -0.0001 19 FE 3d0 0.0002 -0.0079 0.0011 0.0105 -0.0031 0.0003 0.0005 0.0268 0.0014 0.0004 20 FE 3d1+ 0.0000 0.0002 0.0015 -0.0101 -0.0318 -0.0094 0.1235 -0.0045 0.0535 -0.0797 21 FE 3d1+ -0.0001 0.0003 0.0009 -0.0091 -0.0288 -0.0047 0.0611 -0.0040 0.0664 -0.0869 22 FE 3d1+ 0.0000 0.0004 0.0016 0.0000 0.0008 -0.0028 0.0283 -0.0071 0.1478 -0.1408 23 FE 3d2+ 0.0001 -0.0001 -0.0009 0.0067 0.0214 0.0044 -0.0486 0.0036 -0.0948 -0.0367 24 FE 3d2+ 0.0007 -0.0002 -0.0005 0.0049 0.0171 0.0009 -0.0198 0.0023 -0.0841 -0.0118 25 FE 3d2+ -0.0002 0.0003 0.0014 0.0024 0.0074 0.0038 -0.0477 0.0080 -0.1751 0.1456 26 FE 4f0 -0.0003 -0.0009 0.0002 0.0010 -0.0004 -0.0001 0.0001 -0.0010 0.0010 -0.0007 27 FE 4f1+ 0.0000 0.0001 0.0011 0.0003 0.0010 0.0002 -0.0034 -0.0006 0.0002 0.0000 28 FE 4f2+ -0.0001 -0.0004 -0.0004 -0.0005 -0.0017 0.0000 0.0023 0.0008 0.0011 0.0038 29 FE 4f3+ -0.0001 0.0005 0.0004 0.0012 -0.0004 0.0007 0.0000 -0.0010 0.0000 0.0000 30 H1 1s 0.0001 0.0005 -0.0002 0.0918 0.0745 -0.1427 0.1811 0.0229 0.0087 0.0404 31 H1 1s -0.0006 0.0007 -0.0006 0.0032 0.0112 -0.0557 0.0782 0.0442 0.0946 -0.0519 32 H2 1s 0.0004 0.0010 0.0000 0.0964 -0.1341 -0.2386 -0.2102 0.0517 -0.0064 -0.0413 33 H2 1s -0.0011 0.0015 0.0003 -0.0032 -0.0116 -0.0908 -0.0880 0.1021 -0.0893 0.0508 34 O1 1s -0.0006 -0.0037 -0.0031 -0.3479 -0.2698 -0.0103 0.0542 0.0246 0.0285 0.0098 35 O1 1s -0.0001 0.0053 0.0054 0.4026 0.3192 0.0257 -0.0967 -0.0302 0.0122 -0.1000 36 O1 2px -0.0007 -0.0038 -0.0031 0.0207 0.0253 -0.2965 0.3762 0.0561 0.0294 0.0724 37 O1 2px -0.0003 -0.0043 -0.0016 0.0053 0.0023 -0.2388 0.3133 0.0228 -0.0099 0.0874 38 O1 2px 0.0017 -0.0004 -0.0002 0.0255 0.0054 -0.0200 0.0610 -0.0222 -0.1094 0.1001 39 O23 1s -0.0011 -0.0052 0.0051 -0.3709 0.4944 -0.0080 -0.0559 0.0542 -0.0252 -0.0099 40 O23 1s -0.0001 0.0063 -0.0070 0.4240 -0.5782 0.0289 0.1016 -0.0606 -0.0167 0.0995 41 O23 2px 0.0008 0.0030 -0.0016 -0.0059 0.0235 0.2553 0.1205 -0.0702 0.4211 0.6068 42 O23 2px 0.0005 0.0040 0.0007 -0.0034 0.0045 0.2048 0.1068 -0.0321 0.3148 0.5354 43 O23 2px -0.0017 0.0005 -0.0001 -0.0195 0.0142 0.0136 0.0137 0.0368 -0.2032 0.3274 44 O23 2py 0.0009 0.0045 -0.0049 -0.0151 0.0300 0.4259 0.4355 -0.1054 -0.2161 -0.2639 45 O23 2py 0.0004 0.0056 -0.0045 -0.0080 0.0057 0.3422 0.3588 -0.0436 -0.1960 -0.2065 46 O23 2py -0.0028 0.0004 -0.0005 -0.0347 0.0219 0.0210 0.0666 0.0446 -0.0051 -0.0740 47 N1 1s 0.0020 -0.0019 0.0021 0.0035 -0.0021 0.0248 0.0104 0.1481 0.0927 -0.0723 48 N1 2px 0.0002 0.0015 -0.0013 -0.0052 0.0034 -0.0560 -0.0251 -0.3545 -0.2280 0.1728 49 N1 2px -0.0008 0.0003 -0.0037 -0.0076 -0.0121 -0.0407 -0.0100 -0.2844 -0.3583 0.2893 50 N1 2py 0.0003 0.0025 -0.0026 -0.0096 0.0038 -0.0970 -0.0421 -0.6130 -0.4071 0.3178 51 N1 2py -0.0014 0.0015 -0.0018 -0.0047 0.0064 -0.0684 -0.0473 -0.5005 -0.4227 0.3187 52 N1 2pz 0.0003 0.0019 -0.0021 -0.0086 0.0034 -0.0799 -0.0332 -0.4895 -0.3384 0.2543 53 N1 2pz -0.0019 0.0060 -0.0030 -0.0052 0.0016 -0.0769 -0.0392 -0.6091 -0.3624 0.2953 54 N2 1s 0.0010 -0.0014 -0.0013 0.0022 0.0002 0.0132 -0.0047 0.0799 -0.0847 0.0698 55 N2 2px 0.0000 -0.0020 -0.0018 0.0061 -0.0008 0.0597 -0.0225 0.3835 -0.4284 0.3497 56 N2 2px 0.0009 -0.0015 -0.0025 0.0027 -0.0043 0.0440 -0.0259 0.3231 -0.5143 0.4111 57 N2 2pz 0.0000 0.0013 0.0013 -0.0046 0.0011 -0.0424 0.0146 -0.2659 0.3117 -0.2460 58 N2 2pz -0.0010 0.0035 0.0013 -0.0027 0.0013 -0.0418 0.0187 -0.3276 0.3294 -0.2854 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.7424 -0.9838 -1.0567 -0.1869 -0.1545 -0.1424 -0.0892 -0.0698 -0.0407 -0.0114 1 FE 1s 0.0002 0.0002 0.0021 -0.0351 0.0005 0.0163 -0.0542 -0.0008 0.0005 0.0032 2 FE 1s 0.0005 0.0006 0.0036 -0.0829 0.0008 0.0276 -0.1235 -0.0020 0.0012 0.0070 3 FE 1s 0.0001 -0.0002 0.0065 -0.0577 0.0020 0.0669 -0.1125 -0.0007 0.0005 0.0069 4 FE 1s -0.0002 0.0011 -0.0620 0.5330 0.0036 -0.1383 1.0450 -0.0089 -0.0178 -1.2968 5 FE 1s 0.0000 0.0002 0.0110 0.0565 0.0217 0.8167 2.6036 0.0546 -0.0431 -0.2229 6 FE 1s 0.0000 -0.0003 0.0032 0.9398 -0.0060 -0.4526 -1.7709 -0.0253 0.0225 0.3770 7 FE 2px 0.0015 -0.0020 -0.0001 -0.0001 0.0055 -0.0001 -0.0002 0.0048 0.0017 0.0000 8 FE 2px 0.0109 -0.0147 -0.0009 -0.0006 0.0401 -0.0011 -0.0011 0.0347 0.0126 0.0003 9 FE 2px 0.0016 0.0117 0.0008 0.0001 -0.0187 0.0010 -0.0005 0.0267 0.0146 -0.0003 10 FE 2px -0.0188 -0.0120 -0.0009 -0.0013 0.5447 -0.0275 0.0222 -1.0366 0.1312 -0.0020 11 FE 2px 0.0091 -0.0762 -0.0055 0.0095 -1.9007 0.0840 -0.0375 1.4485 -0.7474 -0.0062 12 FE 2pz 0.0000 0.0001 -0.0019 0.0003 -0.0003 -0.0054 0.0034 -0.0001 -0.0001 -0.0107 13 FE 2pz -0.0001 0.0008 -0.0137 0.0022 -0.0021 -0.0392 0.0246 -0.0009 -0.0011 -0.0778 14 FE 2pz 0.0000 0.0001 -0.0036 0.0467 0.0007 0.0206 0.0712 0.0011 -0.0014 -0.0283 15 FE 2pz 0.0000 -0.0016 0.0327 -0.4337 -0.0166 -0.4526 -0.7082 0.0003 0.0241 1.1384 16 FE 2pz -0.0001 0.0009 -0.0150 0.4521 0.0932 2.3140 0.5182 -0.0144 -0.0401 -3.1176 17 FE 3d0 -0.0039 0.0790 -1.1944 -0.0231 -0.0012 -0.0288 -0.0330 0.0007 -0.0015 -0.1106 18 FE 3d0 -0.0005 0.0268 -0.3987 -0.0176 -0.0002 -0.0072 -0.0307 -0.0009 -0.0006 -0.1344 19 FE 3d0 0.0003 0.0025 -0.0364 0.0936 -0.0154 -0.3621 0.3677 0.0081 0.0062 1.4497 20 FE 3d1+ -0.7038 1.0237 0.0697 0.0012 0.0094 -0.0010 0.0032 -0.0469 0.0976 -0.0012 21 FE 3d1+ -0.2256 0.3143 0.0216 -0.0007 -0.0335 0.0018 -0.0020 0.0425 0.0305 -0.0012 22 FE 3d1+ 0.0111 -0.0990 -0.0066 -0.0041 0.2572 -0.0093 -0.0049 0.1881 -0.1051 0.0042 23 FE 3d2+ -1.0073 -0.7246 -0.0454 0.0001 0.0273 -0.0009 0.0000 0.0642 0.0501 -0.0010 24 FE 3d2+ -0.3166 -0.2197 -0.0130 -0.0003 0.0176 -0.0004 0.0002 -0.0339 0.0495 -0.0003 25 FE 3d2+ -0.0150 0.1271 0.0090 -0.0016 -0.0829 0.0057 -0.0168 0.9325 -0.3946 0.0086 26 FE 4f0 0.0001 -0.0003 0.0025 -0.0008 0.0001 0.0006 -0.0014 0.0006 0.0006 0.0039 27 FE 4f1+ 0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0004 0.0004 28 FE 4f2+ -0.0002 -0.0009 0.0000 0.0001 -0.0001 -0.0002 0.0000 -0.0011 -0.0028 -0.0005 29 FE 4f3+ 0.0000 0.0000 0.0002 -0.0004 0.0000 0.0010 -0.0005 -0.0005 -0.0004 0.0013 30 H1 1s 0.0104 -0.0338 -0.0233 0.0153 -0.0054 -0.0224 0.0439 -0.0383 0.0454 -0.0072 31 H1 1s 0.0104 -0.0634 -0.0109 -0.0603 -0.0774 0.0325 -0.1831 0.3630 -0.2371 -0.1264 32 H2 1s -0.0107 0.0379 -0.0393 0.0293 0.0022 -0.0442 0.0831 0.0376 -0.0454 -0.0120 33 H2 1s -0.0105 0.0650 -0.0086 -0.1233 0.0767 0.0572 -0.3526 -0.3844 0.2514 -0.2502 34 O1 1s 0.0027 -0.0629 -0.0110 0.0404 -0.0401 -0.0387 0.0619 -0.0489 0.0320 -0.0296 35 O1 1s 0.0015 0.1034 0.0375 -0.1290 0.2105 0.1178 -0.2299 0.0370 -0.0273 0.0554 36 O1 2px 0.0130 -0.0751 -0.0344 -0.0267 0.0635 0.0205 -0.0325 0.1087 -0.1047 -0.0178 37 O1 2px 0.0132 -0.0876 -0.0455 0.0030 0.1241 0.0465 0.0091 0.0746 -0.1479 0.0083 38 O1 2px 0.0012 0.0000 -0.0178 0.2502 0.4275 -0.1252 0.7681 -1.8733 1.3354 -0.0975 39 O23 1s -0.0028 0.0642 -0.0090 0.0785 0.0349 -0.0803 0.1187 0.0506 -0.0346 -0.0581 40 O23 1s -0.0013 -0.1089 0.0540 -0.2494 -0.1935 0.2554 -0.4502 -0.0449 0.0340 0.1063 41 O23 2px -0.1147 -0.0422 0.0261 0.0240 0.1064 -0.0257 0.0282 -0.0527 -0.1213 0.0206 42 O23 2px -0.1159 -0.0417 0.0367 -0.0063 0.0703 -0.0520 -0.0141 -0.0914 -0.1786 -0.0026 43 O23 2px -0.0329 0.0954 0.0250 -0.2519 0.7581 0.0658 -0.7097 -0.4061 0.9413 0.0918 44 O23 2py 0.0818 -0.0691 0.0459 0.0442 0.0079 -0.0391 0.0490 0.1543 -0.0494 0.0335 45 O23 2py 0.0825 -0.0856 0.0627 -0.0085 0.0948 -0.0923 -0.0224 0.1322 -0.0632 -0.0080 46 O23 2py 0.0202 -0.0584 0.0271 -0.4273 0.0676 0.1710 -1.2254 -1.9495 1.0386 0.1458 47 N1 1s 0.0034 -0.0187 -0.0011 -0.0612 0.0196 -0.0326 -0.0719 0.0020 0.0127 -0.0307 48 N1 2px -0.0197 0.0553 0.0065 0.0399 -0.1104 -0.0351 0.0842 -0.1903 -0.2641 -0.0385 49 N1 2px -0.0051 0.1202 -0.0013 -0.0062 -0.0237 -0.2097 0.1493 -0.9474 -0.6301 0.0360 50 N1 2py -0.0029 0.0989 0.0113 0.0690 0.0399 -0.0695 0.1470 0.0952 0.2470 -0.0835 51 N1 2py -0.0219 0.1634 -0.0055 -0.0104 0.1642 -0.3657 0.2436 0.4796 0.6234 0.0152 52 N1 2pz -0.0134 0.0824 -0.0091 0.0870 0.0178 0.1614 0.1513 -0.0949 -0.1184 0.4009 53 N1 2pz -0.0121 0.1343 0.0259 0.0520 0.0918 0.1500 0.1616 -0.2960 -0.3337 1.0306 54 N2 1s -0.0034 0.0187 0.0015 -0.0305 -0.0221 -0.0152 -0.0361 -0.0052 -0.0118 -0.0155 55 N2 2px -0.0127 0.1141 0.0058 -0.0393 -0.0168 0.0398 -0.0829 -0.0194 0.0861 0.0477 56 N2 2px -0.0218 0.2003 0.0239 0.0054 0.1532 0.2018 -0.1359 -0.0713 0.2296 -0.0088 57 N2 2pz 0.0136 -0.0810 -0.0135 0.0440 -0.0077 0.0827 0.0752 0.0997 0.1239 0.2019 58 N2 2pz 0.0125 -0.1364 -0.0013 0.0274 -0.0811 0.0851 0.0771 0.3063 0.3543 0.5219 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0084 0.0054 0.0531 0.0571 0.1273 0.1474 0.1839 0.2128 0.2183 0.2884 1 FE 1s 0.0004 -0.0075 0.0076 0.1766 -0.0007 -0.0115 0.0188 -0.0002 0.0020 -0.0002 2 FE 1s 0.0003 0.0162 0.0146 0.3487 -0.0041 -0.0726 0.0289 -0.0020 0.0039 -0.0014 3 FE 1s 0.0033 -0.1461 0.0283 0.6142 0.0104 0.1916 0.0991 0.0068 0.0075 0.0033 4 FE 1s -0.0496 3.3779 -0.2360 -4.2731 -0.3629 -6.1519 1.4036 -0.1064 -0.0098 -0.0691 5 FE 1s 0.0323 -2.0924 0.1583 3.3224 0.1169 1.9955 -0.9222 0.0189 -0.0082 0.0159 6 FE 1s -0.0028 0.1254 -0.0224 -0.6095 0.0194 0.2840 0.2503 0.0115 0.0038 0.0044 7 FE 2px -0.0097 -0.0002 -0.0036 0.0002 -0.0274 0.0012 -0.0001 0.0079 0.0012 0.0173 8 FE 2px -0.0706 -0.0014 -0.0261 0.0016 -0.2010 0.0091 -0.0006 0.0578 0.0083 0.1280 9 FE 2px -0.0250 0.0007 0.0091 0.0000 -0.1551 0.0088 -0.0011 0.0511 0.0558 0.0838 10 FE 2px 0.5606 -0.0064 0.0618 -0.0029 2.4385 -0.1428 0.0193 -0.7771 -1.1751 0.0962 11 FE 2px -2.0619 -0.0136 -1.4802 0.0580 0.0393 0.0289 -0.0081 0.0264 0.8404 -1.5107 12 FE 2pz 0.0001 0.0144 0.0001 0.0050 0.0019 0.0297 0.0020 0.0005 -0.0004 0.0001 13 FE 2pz 0.0005 0.1055 0.0010 0.0367 0.0140 0.2178 0.0151 0.0034 -0.0029 0.0010 14 FE 2pz 0.0005 0.0029 0.0019 0.0414 0.0082 0.1487 -0.0316 0.0011 -0.0029 0.0015 15 FE 2pz -0.0032 -1.0856 -0.0281 -0.9961 -0.0352 -0.5265 -0.8196 -0.0041 0.0197 0.0054 16 FE 2pz 0.0152 1.2198 -0.0045 0.4295 -0.0466 -0.6039 -0.0068 -0.0163 -0.0041 -0.0075 17 FE 3d0 0.0024 -0.1112 0.0023 0.0571 -0.0057 -0.1068 0.1483 0.0008 0.0034 -0.0003 18 FE 3d0 0.0009 -0.0015 -0.0050 -0.0933 -0.0080 -0.1198 0.2321 0.0039 0.0055 -0.0010 19 FE 3d0 -0.0111 -0.1542 0.0578 1.1220 0.0701 1.2733 -4.3756 -0.0668 -0.0797 -0.0031 20 FE 3d1+ -0.0418 -0.0006 -0.0186 -0.0040 -0.0708 0.0079 -0.0003 -0.0741 0.0891 -0.0879 21 FE 3d1+ -0.0341 -0.0014 -0.0248 0.0090 0.0954 -0.0030 0.0034 -0.1323 0.0516 -0.0716 22 FE 3d1+ 0.6417 0.0247 0.9470 -0.0372 0.1041 -0.0607 -0.0451 2.0538 0.3978 1.4026 23 FE 3d2+ -0.0507 -0.0004 -0.0393 0.0003 0.0396 0.0007 0.0020 -0.1683 0.0276 0.0777 24 FE 3d2+ -0.0543 -0.0021 -0.0679 0.0052 -0.0632 0.0061 0.0034 -0.1535 -0.0666 0.0511 25 FE 3d2+ 0.9002 0.0335 0.9916 -0.0409 0.1830 -0.0582 -0.0507 3.2277 -0.3036 -2.0400 26 FE 4f0 -0.0007 -0.0014 0.0005 0.0036 0.0006 -0.0013 -0.0010 0.0001 0.0001 0.0008 27 FE 4f1+ -0.0024 -0.0005 0.0033 -0.0009 -0.0014 0.0000 0.0003 0.0007 0.0056 0.0021 28 FE 4f2+ 0.0024 -0.0005 -0.0011 0.0000 0.0026 -0.0004 -0.0003 -0.0026 -0.0040 -0.0056 29 FE 4f3+ 0.0006 0.0021 0.0000 0.0008 -0.0008 -0.0062 0.0021 -0.0009 0.0002 0.0002 30 H1 1s -0.0104 0.0732 0.0372 -0.0636 0.0190 0.0785 -0.0414 -0.0173 0.1753 -0.0203 31 H1 1s -0.1683 0.2253 0.0551 -0.4647 0.2805 0.8423 -0.2069 0.0735 2.3563 -0.7110 32 H2 1s 0.0078 0.1433 -0.0457 -0.1204 -0.0067 0.1532 -0.0756 0.0208 -0.1768 0.0236 33 H2 1s 0.1693 0.4059 -0.1048 -0.9012 -0.1470 1.6660 -0.3216 -0.0064 -2.3482 0.7605 34 O1 1s 0.0433 0.0206 0.0298 -0.0745 0.0559 0.0696 0.0257 -0.0222 0.0347 -0.0769 35 O1 1s -0.0933 -0.0581 -0.1005 0.2851 -0.5903 -0.6068 -0.0727 0.0721 -0.3355 1.1203 36 O1 2px 0.0168 -0.0834 -0.0736 -0.0644 0.0284 0.0197 0.0268 -0.0493 -0.2272 0.0452 37 O1 2px 0.0531 -0.1822 -0.1672 -0.0089 0.1013 0.0077 -0.0312 -0.1921 -0.7364 0.0055 38 O1 2px 0.7059 0.8188 0.7614 0.4088 -0.4764 -1.3034 -0.2996 -0.5033 -2.1083 2.0886 39 O23 1s -0.0427 0.0399 -0.0394 -0.1424 -0.0423 0.1434 0.0512 0.0284 -0.0368 0.0785 40 O23 1s 0.0907 -0.1066 0.1324 0.5457 0.4811 -1.2746 -0.1566 -0.1174 0.3475 -1.1475 41 O23 2px -0.1273 0.0805 -0.1533 0.0753 -0.0186 -0.0245 -0.0256 0.2154 -0.0888 0.0819 42 O23 2px -0.1959 0.1748 -0.3298 0.0320 0.0575 -0.0298 0.0370 0.5621 -0.2546 0.0613 43 O23 2px 2.4015 -0.8062 3.0121 -0.5497 -1.0345 1.2948 0.3291 1.5061 -1.6589 1.1550 44 O23 2py 0.0887 0.1450 0.0128 0.1144 0.0351 -0.0351 -0.0351 -0.1793 -0.2029 0.0079 45 O23 2py 0.1667 0.3080 -0.0034 0.0255 0.0732 -0.0255 0.0925 -0.5324 -0.6832 -0.0173 46 O23 2py -0.5277 -1.4970 -0.8767 -0.6997 0.3147 2.2344 0.6174 -1.3061 -1.4270 1.8158 47 N1 1s -0.0177 0.1021 -0.0252 0.0767 -0.0603 0.0405 0.0365 0.0095 -0.0056 -0.0730 48 N1 2px 0.3698 -0.0821 -0.1576 -0.1124 -0.1623 -0.0280 -0.0717 -0.1464 0.0986 0.0310 49 N1 2px 1.0276 -0.2413 -0.8098 -0.3846 -0.6325 -0.2745 -0.9627 -1.9200 0.5538 0.9940 50 N1 2py 0.0233 -0.1446 -0.0622 -0.1996 0.1121 -0.0766 -0.1280 0.1002 -0.0732 -0.0980 51 N1 2py 0.3121 -0.3963 0.1403 -0.7146 1.1945 -0.6885 -1.7368 1.3085 -0.3059 -0.0540 52 N1 2pz -0.0983 -0.0057 0.2197 -0.2241 -0.0310 -0.0006 0.2885 -0.0462 -0.0995 -0.1409 53 N1 2pz -0.3077 -0.1655 0.8131 -1.3667 0.3787 -0.6813 2.4354 -0.6905 -0.3267 0.0790 54 N2 1s 0.0172 0.0519 0.0289 0.0366 0.0637 0.0136 0.0178 -0.0087 0.0052 0.0726 55 N2 2px 0.2039 0.0850 -0.1177 0.1222 0.0248 0.0388 0.0730 0.0187 -0.0099 -0.0700 56 N2 2px 0.7861 0.2430 -0.2313 0.4237 0.7871 0.2816 0.9799 0.2356 0.0458 0.4627 57 N2 2pz 0.0925 -0.0017 -0.2306 -0.0976 0.0336 -0.0053 0.1404 0.0534 0.1035 0.1432 58 N2 2pz 0.2934 -0.0782 -0.8891 -0.6280 -0.4220 -0.3161 1.1920 0.7465 0.3861 -0.0766 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3404 0.6507 0.7795 0.8373 0.9060 1.1541 1.1955 1.2350 1.2757 1 FE 1s 0.1189 0.0450 0.0000 0.0014 -0.0006 0.0003 -0.0134 0.0002 0.0005 2 FE 1s 0.2278 0.1868 -0.0024 0.0704 0.0001 0.0015 -0.0318 0.0003 0.0026 3 FE 1s 0.4893 -0.2370 0.0092 -0.2778 -0.0061 -0.0019 -0.0571 0.0005 -0.0047 4 FE 1s -3.6712 2.2987 -0.0391 0.0289 0.0282 -0.0048 1.8861 0.0054 0.0029 5 FE 1s -0.2088 -0.4348 0.0084 -0.0290 -0.0089 -0.0083 0.4514 -0.0023 -0.0229 6 FE 1s 0.3120 -0.2134 0.0018 -0.0002 0.0004 0.0024 -0.2446 0.0006 0.0069 7 FE 2px 0.0000 -0.0004 -0.0269 -0.0003 -0.0139 -0.0115 0.0002 -0.0148 0.0043 8 FE 2px -0.0001 -0.0032 -0.2030 -0.0022 -0.1048 -0.0878 0.0017 -0.1134 0.0333 9 FE 2px -0.0031 0.0031 0.1229 0.0020 0.0500 0.0913 -0.0013 0.0858 -0.0134 10 FE 2px 0.0244 -0.0054 -0.0806 -0.0084 0.0870 -0.8487 0.0089 0.0202 0.3638 11 FE 2px 0.0015 0.0046 0.6131 0.0086 0.6367 0.4743 -0.0140 0.2976 -0.7126 12 FE 2pz -0.0186 0.0384 -0.0003 -0.0023 0.0002 0.0003 -0.0057 0.0001 0.0001 13 FE 2pz -0.1373 0.2880 -0.0023 -0.0177 0.0014 0.0023 -0.0438 0.0008 0.0006 14 FE 2pz -0.1799 -0.1395 -0.0013 0.1236 -0.0012 -0.0025 0.0447 -0.0012 0.0004 15 FE 2pz 2.6378 -0.0610 0.0112 -0.1023 -0.0053 0.0077 -0.9310 0.0001 0.0045 16 FE 2pz -0.3304 -0.5150 0.0072 -0.7489 0.0028 0.0042 0.1090 -0.0061 -0.0187 17 FE 3d0 0.0372 -0.2264 -0.0030 0.8542 -0.0024 -0.0077 0.1072 -0.0002 -0.0056 18 FE 3d0 0.1419 0.3533 0.0073 -1.5602 0.0041 0.0120 -0.1278 0.0008 0.0091 19 FE 3d0 -1.8020 -0.6388 -0.0160 2.0339 -0.0014 -0.0078 -0.2275 -0.0114 -0.0145 20 FE 3d1+ -0.0047 0.0020 0.3431 -0.0040 -0.4708 -0.5422 -0.0103 0.0367 -0.2000 21 FE 3d1+ 0.0092 -0.0057 -1.0117 0.0072 0.8233 1.2749 0.0198 -0.0661 0.4013 22 FE 3d1+ -0.0308 0.0090 1.0788 0.0027 -0.7547 -0.1934 -0.0094 0.4873 -0.2094 23 FE 3d2+ -0.0008 -0.0005 0.0648 0.0019 -0.6353 0.5014 0.0105 0.1136 0.1683 24 FE 3d2+ 0.0040 0.0036 0.1337 -0.0047 1.4296 -1.1551 -0.0238 -0.2537 -0.4020 25 FE 3d2+ -0.0113 -0.0098 -0.5505 -0.0019 -2.0529 0.6769 0.0183 0.7406 0.2387 26 FE 4f0 0.0061 -0.0041 0.0004 0.0108 0.0002 0.0004 -0.0012 0.0006 -0.0002 27 FE 4f1+ 0.0003 0.0000 0.0040 0.0000 -0.0027 0.0029 -0.0004 0.0000 -0.0069 28 FE 4f2+ 0.0005 -0.0001 -0.0005 -0.0002 -0.0034 -0.0074 0.0002 -0.0060 0.0022 29 FE 4f3+ 0.0042 0.0003 -0.0001 -0.0015 0.0001 0.0000 0.0001 -0.0005 0.0002 30 H1 1s 0.0286 0.0845 0.1687 -0.0896 0.0399 -0.4670 0.7842 0.0808 0.7183 31 H1 1s 1.4324 -0.3333 -0.1357 0.1182 0.2194 1.2338 -1.4204 -0.0586 -1.5173 32 H2 1s 0.0617 0.1640 -0.1694 -0.1797 -0.0365 0.4493 1.5189 -0.0740 -0.7642 33 H2 1s 2.9234 -0.6682 0.1519 0.2226 -0.2328 -1.1997 -2.7143 0.0484 1.5699 34 O1 1s -0.0287 -0.0144 0.0173 0.0142 -0.0003 -0.1764 0.0194 -0.0156 0.0252 35 O1 1s -0.0560 -0.0329 0.2506 -0.1153 0.0857 -0.0783 0.2278 -0.0108 0.3243 36 O1 2px -0.2466 0.0911 0.0828 -0.0378 -0.0640 -0.0026 -0.2693 0.0584 -0.3750 37 O1 2px -0.7112 0.0314 0.1071 0.1013 0.0156 -0.5082 0.2425 -0.1442 0.2828 38 O1 2px -1.4430 0.2684 -0.0138 0.1331 -0.0641 -1.1021 0.8190 -0.1276 1.0573 39 O23 1s -0.0569 -0.0289 -0.0188 0.0306 0.0029 0.1751 0.0414 0.0153 -0.0239 40 O23 1s -0.0994 -0.0773 -0.2435 -0.2394 -0.0851 0.0698 0.4305 0.0121 -0.3399 41 O23 2px 0.2463 -0.0896 -0.2231 0.0349 0.2053 -0.0378 0.2503 0.0467 -0.1725 42 O23 2px 0.7222 -0.0329 0.3440 -0.1026 -0.1888 -0.1433 -0.2289 0.0266 0.1083 43 O23 2px 1.4421 -0.2715 -0.5921 -0.1482 -1.5143 -0.5083 -0.7665 -0.0005 0.9065 44 O23 2py 0.4284 -0.1516 0.2287 0.0634 -0.1956 0.0074 0.4317 0.0428 -0.3446 45 O23 2py 1.2638 -0.0618 -0.0608 -0.1839 0.1202 -0.4966 -0.3917 -0.1803 0.2514 46 O23 2py 2.5291 -0.4572 0.3516 -0.2430 0.7854 -0.9561 -1.3644 -0.1477 0.7407 47 N1 1s -0.0280 0.1288 -0.1243 0.0406 -0.0520 -0.0190 -0.0024 -0.0130 0.0129 48 N1 2px -0.0885 -0.5756 0.0403 -0.1385 0.2385 0.0197 -0.0443 1.2778 -0.7992 49 N1 2px 0.0419 0.5048 -0.8117 0.3759 0.2473 0.0356 -0.1116 -1.2176 0.7087 50 N1 2py -0.1533 -0.9927 0.7059 -0.2347 0.1734 0.3814 -0.0549 -1.0339 0.0689 51 N1 2py 0.0611 0.8744 -0.7535 0.6527 -0.7387 -0.0836 -0.1961 0.8536 0.2457 52 N1 2pz -0.0770 -0.5052 0.4020 -0.2373 0.2202 0.2560 0.2296 0.5610 0.4577 53 N1 2pz 0.7760 1.4644 -0.8194 -0.0640 -0.1856 -0.1418 -0.0023 -0.5119 -0.1065 54 N2 1s -0.0145 0.0660 0.1224 0.0218 0.0511 0.0184 -0.0014 0.0130 -0.0121 55 N2 2px 0.0883 0.5814 0.6173 0.1473 0.2622 0.3358 0.0376 -0.2628 -0.3615 56 N2 2px -0.0360 -0.5183 -1.0362 -0.3891 -0.5148 -0.0547 0.1238 0.1389 0.5759 57 N2 2pz -0.0406 -0.2565 -0.3943 -0.1263 -0.2163 -0.2535 0.1068 -0.5720 -0.5009 58 N2 2pz 0.3723 0.7422 0.8065 -0.0217 0.1842 0.1408 -0.0073 0.5303 0.1588 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1118 -1.5315 -0.9057 -0.7967 -0.7497 -0.7167 -0.9828 -1.0353 -0.1544 -0.0701 1 FE 2py -0.1580 -0.0091 0.0131 -0.0112 -0.0052 0.0001 0.0021 0.0016 0.0055 -0.0048 2 FE 2py -1.0479 -0.0637 0.0935 -0.0804 -0.0370 0.0007 0.0153 0.0118 0.0400 -0.0351 3 FE 2py -0.5506 -0.0196 0.0318 -0.0631 -0.0523 0.0025 -0.0126 0.0001 -0.0189 -0.0271 4 FE 2py -0.0050 0.0474 -0.0756 0.1062 0.0662 -0.0029 0.0111 -0.0163 0.5507 1.0311 5 FE 2py -0.0002 -0.0026 -0.0067 0.2129 0.2222 -0.0124 0.0704 0.0094 -1.9076 -1.4098 6 FE 3d2- -0.0008 -0.0203 0.0431 0.0914 -0.0308 0.0053 -0.8017 0.9849 -0.0221 0.0556 7 FE 3d2- -0.0003 -0.0176 0.0181 0.0858 -0.0074 0.0034 -0.2051 0.2647 -0.0163 -0.0361 8 FE 3d2- 0.0012 -0.0078 0.0446 0.1684 0.1523 -0.0079 0.1156 0.0049 0.0905 0.9248 9 FE 3d1- -0.0014 -0.0321 0.1210 0.0476 0.0785 -0.0055 -1.0021 -0.7846 0.0094 0.0379 10 FE 3d1- -0.0006 -0.0308 0.0644 0.0632 0.0922 -0.0060 -0.2551 -0.2113 -0.0333 -0.0476 11 FE 3d1- -0.0016 0.0008 0.0282 0.1378 0.1513 -0.0087 0.0897 0.0256 0.2550 -0.1875 12 FE 4f3- 0.0019 0.0001 0.0000 0.0006 0.0001 -0.0034 0.0001 0.0000 0.0001 0.0002 13 FE 4f2- -0.0005 0.0017 -0.0023 -0.0015 0.0037 -0.0004 -0.0012 0.0005 0.0000 -0.0010 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 0.0000 0.0000 -0.0004 0.0003 -0.0001 0.0012 15 H2 1s -0.0003 -0.1720 -0.3293 -0.0246 0.0729 -0.0062 -0.0552 -0.0190 0.0065 -0.0641 16 H2 1s -0.0012 -0.0212 -0.1373 -0.1578 -0.0965 0.0033 -0.0966 -0.0174 0.1347 0.6331 17 O1 2py -0.0008 0.0040 -0.0761 0.3059 -0.3893 -0.3146 0.0052 -0.0756 0.0514 0.0733 18 O1 2py -0.0017 0.0013 -0.0588 0.2422 -0.3367 -0.2653 0.0003 -0.0757 0.0081 0.0879 19 O1 2py -0.0002 0.0008 -0.0117 -0.0870 -0.1961 -0.0718 -0.0570 -0.0154 0.3542 -0.3807 20 O23 1s -0.0067 0.6251 -0.0944 -0.0518 0.0160 -0.0035 -0.1019 -0.0115 0.0654 -0.0853 21 O23 1s 0.0103 -0.7352 0.1683 -0.0074 -0.1770 0.0148 0.1580 0.0062 -0.3548 0.0709 22 O23 2px 0.0038 0.0230 0.4065 -0.2001 0.1919 -0.6457 0.0605 0.0809 0.0080 -0.1518 23 O23 2px 0.0031 0.0020 0.3356 -0.1829 0.1444 -0.5438 0.0718 0.0819 0.0969 -0.1322 24 O23 2px 0.0001 0.0104 0.0634 -0.0056 0.0573 -0.1546 0.0463 0.0140 0.0770 1.9083 25 O23 2py 0.0055 0.0495 0.5582 0.1966 -0.2608 0.3862 0.1151 -0.0107 0.1165 -0.1198 26 O23 2py 0.0020 0.0079 0.4681 0.1094 -0.2661 0.3275 0.1248 -0.0091 0.1837 -0.0582 27 O23 2py 0.0000 0.0196 0.0889 -0.2002 -0.2489 0.1011 -0.0337 -0.0066 0.8432 2.5804 28 N1 1s -0.0028 -0.0014 0.0101 0.1436 0.1313 -0.0068 0.0311 0.0076 0.0370 -0.0072 29 N1 2px 0.0020 0.0004 -0.0236 -0.3657 -0.3349 0.0127 -0.0956 -0.0118 0.0426 -0.0979 30 N1 2px 0.0015 0.0042 -0.0306 -0.3852 -0.3361 0.0195 -0.1448 -0.0266 0.1779 -0.4862 31 N1 2py 0.0032 0.0019 -0.0413 -0.6273 -0.5671 0.0319 -0.1631 -0.0328 -0.0608 0.0850 32 N1 2py 0.0049 -0.0094 -0.0354 -0.7730 -0.6954 0.0339 -0.2747 -0.0456 0.1892 0.3981 33 N1 2pz 0.0028 0.0006 -0.0309 -0.5288 -0.4643 0.0234 -0.1349 -0.0299 0.0195 0.1709 34 N1 2pz 0.0033 -0.0010 -0.0380 -0.5569 -0.5345 0.0286 -0.2095 -0.0345 0.1486 0.5268 35 N2 2py -0.0001 0.0006 -0.0003 0.0032 0.0056 -0.0031 0.0012 -0.0062 -0.0677 0.1284 36 N2 2py 0.0013 -0.0084 0.0089 -0.0534 -0.0567 0.0048 -0.0120 0.0003 -0.0604 0.6252 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0411 -0.0090 -0.0013 0.0532 0.0733 0.1265 0.2105 0.2204 0.2884 0.7792 1 FE 2py -0.0017 -0.0097 0.0007 -0.0033 -0.0001 0.0276 0.0078 -0.0011 0.0173 0.0266 2 FE 2py -0.0126 -0.0710 0.0049 -0.0243 -0.0006 0.2022 0.0575 -0.0074 0.1274 0.2007 3 FE 2py -0.0141 -0.0248 0.0020 0.0100 0.0002 0.1549 0.0517 -0.0549 0.0824 -0.1225 4 FE 2py -0.1476 0.5700 -0.0391 0.0508 -0.0006 -2.4512 -0.7733 1.1550 0.1118 0.0786 5 FE 2py 0.7484 -2.0935 0.1104 -1.4675 -0.0388 -0.0292 0.0116 -0.8254 -1.5163 -0.6049 6 FE 3d2- 0.0415 0.0421 -0.0024 0.0336 0.0008 0.0364 0.1482 0.0265 -0.0707 0.0642 7 FE 3d2- 0.0504 0.0516 -0.0035 0.0648 0.0020 -0.0644 0.1498 -0.0657 -0.0506 0.1261 8 FE 3d2- -0.4350 -0.8965 0.0562 -0.9735 -0.0337 0.1822 -3.2096 -0.3345 2.0713 -0.5405 9 FE 3d1- -0.0850 -0.0355 0.0027 -0.0153 -0.0005 0.0654 -0.0663 -0.0801 -0.0795 -0.3331 10 FE 3d1- -0.0235 -0.0317 0.0017 -0.0250 -0.0005 -0.0986 -0.1282 -0.0475 -0.0621 1.0313 11 FE 3d1- 0.1231 0.6466 -0.0370 0.9342 0.0272 -0.0966 2.0738 -0.3954 1.3754 -1.0924 12 FE 4f3- -0.0006 0.0003 0.0022 -0.0005 0.0020 0.0005 0.0004 0.0002 0.0007 -0.0004 13 FE 4f2- -0.0027 -0.0018 0.0001 0.0004 -0.0007 0.0022 0.0024 -0.0042 0.0057 -0.0005 14 FE 4f1- 0.0001 -0.0023 0.0002 0.0015 0.0000 0.0020 -0.0001 -0.0062 0.0018 -0.0039 15 H2 1s 0.0803 0.0146 -0.0016 -0.0682 -0.0016 0.0247 0.0299 0.3036 0.0394 0.2921 16 H2 1s -0.4391 0.3001 -0.0156 -0.1053 -0.0046 0.3884 -0.1083 4.0776 1.2807 -0.2542 17 O1 2py 0.0460 -0.0944 -0.0619 -0.0808 0.0650 0.0214 0.1629 -0.0119 0.0381 0.1823 18 O1 2py 0.0694 -0.1566 -0.1349 -0.1666 0.1998 -0.0042 0.4345 -0.0652 0.0304 -0.1928 19 O1 2py -0.1422 1.4109 0.5782 1.7804 -1.2632 0.5976 1.1338 0.4219 0.0422 0.3921 20 O23 1s 0.0592 -0.0750 0.0040 -0.0555 -0.0013 0.0867 0.0411 0.0629 0.1331 0.0321 21 O23 1s -0.0527 0.1626 -0.0121 0.1839 0.0068 -0.9639 -0.1614 -0.5894 -1.9620 0.4314 22 O23 2px 0.0511 0.0828 -0.1204 0.0042 0.1166 -0.0404 -0.1834 0.2032 0.0062 -0.2293 23 O23 2px 0.0660 0.1554 -0.2583 -0.0123 0.3564 -0.0818 -0.5468 0.6884 -0.0145 0.0621 24 O23 2px -1.0786 -0.4708 1.1641 -0.7878 -2.3092 -0.1931 -1.3704 1.4332 1.7999 -0.3357 25 O23 2py 0.1809 -0.0208 0.0662 -0.1436 -0.0712 -0.0284 0.0060 0.3288 0.0877 -0.0389 26 O23 2py 0.2545 0.0067 0.1398 -0.3246 -0.2145 -0.1549 -0.0731 1.0625 0.0334 -0.2695 27 O23 2py -2.1514 1.7702 -0.7346 1.9931 1.3664 0.8786 -0.1180 3.3243 3.2080 0.1941 28 N1 1s -0.0217 -0.0307 0.0021 -0.0468 -0.0011 0.1091 0.0137 0.0104 -0.1264 0.2119 29 N1 2px -0.2429 0.0454 0.3523 -0.0643 0.3071 -0.1202 0.1026 0.0725 -0.0981 -0.6935 30 N1 2px -0.5969 0.3790 1.0073 0.1173 1.2933 -1.2402 1.3511 0.2908 -0.0538 0.7350 31 N1 2py -0.0213 0.3816 -0.2278 -0.2131 -0.1838 0.0244 -0.0260 -0.0156 -0.0814 -0.8317 32 N1 2py -0.0840 1.3522 -0.6780 -0.5941 -0.7580 -0.8121 -0.3291 -0.2413 0.9536 1.6562 33 N1 2pz 0.2065 -0.1596 0.0099 0.3965 0.0094 0.0509 -0.0929 0.1781 -0.2434 -0.6790 34 N1 2pz 0.5844 -0.4997 0.0307 1.5056 0.0371 -0.7266 -1.2619 0.6185 0.1559 1.4041 35 N2 2py 0.2035 0.1866 0.1945 -0.0675 0.1756 0.1144 -0.1018 -0.0704 0.0445 0.1850 36 N2 2py 0.4859 0.4477 0.5724 -0.4653 0.7249 0.6621 -1.3341 -0.3714 0.5243 0.1899 Orbital 21 22 23 24 25 26 Energy 0.9061 1.1548 1.2344 1.2652 1.2777 1.2928 1 FE 2py 0.0145 -0.0115 -0.0148 0.0000 0.0034 0.0001 2 FE 2py 0.1094 -0.0881 -0.1139 0.0003 0.0266 0.0010 3 FE 2py -0.0530 0.0927 0.0861 -0.0029 -0.0075 0.0009 4 FE 2py -0.0766 -0.8551 0.0122 0.0113 0.3476 -0.0006 5 FE 2py -0.6466 0.4617 0.3138 -0.0107 -0.7083 -0.0105 6 FE 3d2- -0.6006 -0.4903 -0.1127 -0.0065 -0.1595 0.0006 7 FE 3d2- 1.4200 1.1782 0.2602 0.0152 0.3990 0.0000 8 FE 3d2- -2.0440 -0.7024 -0.7458 0.0417 -0.2398 -0.0270 9 FE 3d1- 0.4535 -0.5163 0.0347 0.0118 -0.1844 -0.0118 10 FE 3d1- -0.8380 1.2738 -0.0663 -0.0346 0.3925 0.0314 11 FE 3d1- 0.7508 -0.1882 0.4894 -0.0136 -0.1939 -0.0049 12 FE 4f3- 0.0000 -0.0003 0.0000 -0.0188 0.0000 0.0013 13 FE 4f2- -0.0037 0.0074 0.0060 0.0009 -0.0016 -0.0002 14 FE 4f1- 0.0023 0.0027 0.0000 -0.0002 -0.0065 0.0000 15 H2 1s 0.0662 0.7913 -0.1114 0.0298 -1.2565 -0.0437 16 H2 1s 0.4024 -2.0992 0.0514 -0.0362 2.5925 0.0809 17 O1 2py -0.1630 -0.0286 0.0150 0.5965 0.0285 -0.2065 18 O1 2py 0.1282 0.0803 0.0583 -0.8098 -0.0364 0.2631 19 O1 2py 0.9822 0.0333 0.0495 0.6038 0.2439 0.0725 20 O23 1s -0.0046 0.3061 0.0299 -0.0104 -0.0430 0.0049 21 O23 1s 0.1504 0.1226 0.0287 0.0056 -0.5629 -0.0139 22 O23 2px 0.1946 0.0137 0.0518 0.9285 -0.3036 -0.3035 23 O23 2px -0.1118 -0.5069 -0.1924 -1.2180 0.2052 0.3581 24 O23 2px -0.7853 -0.9752 -0.1518 1.0031 0.7210 0.1456 25 O23 2py 0.0193 -0.0235 0.0941 -0.5257 -0.5517 0.1529 26 O23 2py 0.0516 -0.7304 -0.1807 0.7196 0.3913 -0.2036 27 O23 2py 0.6128 -1.6132 -0.2121 -0.5880 1.6820 -0.0286 28 N1 1s 0.0915 -0.0320 -0.0235 -0.0022 0.0212 0.0019 29 N1 2px -0.1816 0.3900 -1.0123 0.4610 0.0147 1.3380 30 N1 2px 0.7447 -0.0771 0.8344 -0.4947 0.2780 -1.0410 31 N1 2py -0.4470 0.4534 0.0914 -0.2303 -0.7561 -0.7776 32 N1 2py 0.6192 -0.0445 -0.2411 0.2297 1.0149 0.6345 33 N1 2pz -0.3916 0.4380 0.9650 -0.0213 0.8848 -0.0093 34 N1 2pz 0.3330 -0.2351 -0.8969 0.0313 -0.2852 0.0098 35 N2 2py -0.0666 -0.1116 0.9600 0.2456 -0.4255 0.7541 36 N2 2py -0.3345 0.0457 -0.8761 -0.2395 0.2914 -0.6109 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6814 -3.1183 -3.1082 -0.8757 -0.7893 -0.7800 -0.7499 -0.9680 -1.0043 -1.0142 1 FE 1s -0.6132 -0.0006 0.0004 -0.0962 0.0004 -0.0014 -0.0190 0.0003 0.0015 0.0071 2 FE 1s -1.0874 0.0006 0.0002 -0.2026 0.0008 -0.0031 -0.0419 0.0000 0.0028 0.0124 3 FE 1s -0.7209 -0.0075 0.0026 -0.1915 0.0007 -0.0032 -0.0422 0.0029 0.0058 0.0317 4 FE 1s -0.0267 0.0212 -0.0063 0.1334 0.0399 0.0161 0.5372 -0.0127 -0.0311 -0.1703 5 FE 1s 0.0261 0.0196 -0.0054 0.2406 -0.0995 -0.0267 -1.1957 0.0050 0.0162 0.0914 6 FE 1s 0.0003 0.0052 -0.0016 -0.1007 0.0082 0.0006 0.0745 -0.0008 -0.0014 -0.0078 7 FE 2px -0.0001 -0.0483 -0.1504 -0.0003 -0.0167 -0.0104 0.0016 0.0030 0.0001 -0.0003 8 FE 2px -0.0004 -0.3205 -0.9976 -0.0022 -0.1198 -0.0747 0.0112 0.0219 0.0007 -0.0022 9 FE 2px -0.0002 -0.1689 -0.5254 -0.0003 -0.0420 -0.0638 0.0048 -0.0084 -0.0053 0.0018 10 FE 2px 0.0000 0.0001 -0.0008 0.0054 0.2062 -0.0356 -0.0143 -0.0983 -0.0192 0.0130 11 FE 2px 0.0001 0.0004 0.0012 -0.0040 0.0385 0.4333 -0.0136 0.1058 0.0337 -0.0169 12 FE 2pz 0.0000 0.1504 -0.0483 -0.0049 0.0012 0.0003 0.0141 0.0001 0.0001 0.0009 13 FE 2pz 0.0003 0.9971 -0.3204 -0.0351 0.0088 0.0019 0.1012 0.0006 0.0009 0.0060 14 FE 2pz -0.0004 0.5285 -0.1697 -0.0666 0.0091 0.0015 0.0948 -0.0006 -0.0012 -0.0070 15 FE 2pz 0.0049 -0.0202 0.0056 0.3825 -0.0605 -0.0116 -0.6446 0.0130 0.0269 0.1477 16 FE 2pz -0.0058 -0.0098 0.0028 0.2311 -0.0071 0.0023 -0.0223 0.0013 0.0011 0.0060 17 FE 3d0 -0.0016 0.0003 -0.0001 -0.0339 -0.0054 -0.0038 -0.0912 -0.1206 -0.2237 -1.2398 18 FE 3d0 -0.0016 0.0056 -0.0017 -0.0272 -0.0009 -0.0014 -0.0247 -0.0376 -0.0678 -0.3796 19 FE 3d0 -0.0039 0.0127 -0.0038 -0.3257 0.0466 0.0083 0.4965 -0.0064 -0.0128 -0.0717 20 FE 3d1+ 0.0000 -0.0007 -0.0023 -0.0046 -0.1176 0.1264 0.0057 -0.7647 -0.9779 0.2505 21 FE 3d1+ 0.0001 -0.0008 -0.0021 -0.0030 -0.0616 0.1285 0.0015 -0.1920 -0.2738 0.0681 22 FE 3d1+ 0.0001 -0.0009 -0.0026 -0.0066 -0.0426 0.4296 -0.0076 0.2004 0.0744 -0.0330 23 FE 3d2+ -0.0001 0.0005 0.0014 0.0040 0.1405 -0.0902 -0.0098 0.9998 -0.7641 0.0400 24 FE 3d2+ -0.0007 0.0002 0.0003 0.0014 0.0727 -0.0895 -0.0041 0.2566 -0.2192 0.0156 25 FE 3d2+ 0.0002 0.0008 0.0021 0.0005 0.0577 0.0343 -0.0053 -0.0290 0.0126 0.0008 26 FE 4f0 0.0003 0.0005 -0.0002 0.0012 0.0002 0.0013 0.0036 0.0001 0.0000 -0.0010 27 FE 4f1+ 0.0000 -0.0002 -0.0009 -0.0006 -0.0008 0.0004 0.0004 0.0002 -0.0003 0.0000 28 FE 4f2+ 0.0000 0.0004 0.0003 0.0007 -0.0029 -0.0009 -0.0003 0.0009 -0.0002 0.0000 29 FE 4f3+ 0.0001 -0.0005 -0.0003 0.0012 0.0003 0.0001 0.0034 -0.0001 -0.0001 -0.0006 30 O1 2pz -0.0007 -0.0032 -0.0033 0.1792 0.4755 -0.0292 0.2378 -0.1269 -0.0094 -0.0352 31 O1 2pz 0.0002 -0.0031 -0.0034 0.1463 0.3919 0.0137 0.1926 -0.1205 -0.0075 -0.0296 32 O1 2pz -0.0016 0.0022 -0.0015 -0.1791 0.0759 -0.1975 0.3518 -0.0783 -0.0340 -0.0265 33 O23 2pz -0.0012 -0.0028 0.0051 0.3268 -0.4209 0.0546 0.5825 0.1127 -0.0172 -0.1075 34 O23 2pz 0.0003 -0.0023 0.0047 0.2676 -0.3477 0.0068 0.4768 0.1078 -0.0155 -0.0939 35 O23 2pz -0.0030 0.0052 -0.0008 -0.3688 0.0201 0.2162 0.6995 0.0680 0.0132 -0.0898 36 N1 1s -0.0021 0.0021 -0.0022 0.1153 -0.0056 0.1124 -0.1014 0.0230 0.0083 0.0038 37 N1 2px -0.0001 -0.0014 0.0014 -0.2809 0.0235 -0.2707 0.2506 -0.0640 -0.0311 -0.0037 38 N1 2px 0.0005 -0.0005 0.0023 -0.2688 -0.0376 -0.5139 0.2827 -0.1568 -0.0534 0.0000 39 N1 2py -0.0002 -0.0024 0.0028 -0.4865 0.0133 -0.4863 0.4364 -0.1131 -0.0315 -0.0103 40 N1 2py 0.0009 -0.0011 0.0031 -0.4683 0.0431 -0.4469 0.4696 -0.1429 -0.0484 -0.0206 41 N1 2pz -0.0002 -0.0017 0.0022 -0.3951 0.0109 -0.3993 0.3393 -0.0914 -0.0374 -0.0194 42 N1 2pz 0.0017 -0.0043 0.0035 -0.4261 0.0281 -0.4789 0.4281 -0.1546 -0.0531 -0.0014 43 N2 1s -0.0011 0.0017 0.0010 0.0594 -0.0100 -0.1140 -0.0460 -0.0220 -0.0063 0.0072 44 N2 2px 0.0000 0.0022 0.0014 0.2896 -0.0539 -0.5644 -0.2276 -0.1258 -0.0346 0.0349 45 N2 2px -0.0006 0.0020 0.0027 0.2803 -0.0628 -0.6544 -0.2459 -0.1960 -0.0556 0.0550 46 N2 2pz 0.0000 -0.0015 -0.0011 -0.2036 0.0415 0.4042 0.1520 0.0865 0.0283 -0.0317 47 N2 2pz 0.0010 -0.0031 -0.0012 -0.2212 0.0359 0.4866 0.1944 0.1515 0.0462 -0.0366 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1797 -0.1374 -0.1046 -0.0343 -0.0261 -0.0017 -0.0009 0.0702 0.0841 0.1360 1 FE 1s -0.0148 0.0000 -0.0098 -0.0006 -0.0064 0.0285 -0.0128 0.1688 -0.0005 -0.0011 2 FE 1s -0.0296 0.0001 -0.0170 -0.0009 0.0008 0.0633 -0.0285 0.3228 -0.0007 -0.0018 3 FE 1s -0.0484 0.0001 -0.0438 -0.0033 -0.0746 0.0751 -0.0335 0.6338 -0.0025 -0.0057 4 FE 1s 0.4296 -0.0014 0.5225 0.0183 0.9590 0.5797 -0.2657 -4.5217 0.0145 0.0381 5 FE 1s -6.6808 -0.0142 -7.7243 0.2842 5.9861 -12.0800 5.4814 1.4040 0.2412 0.3048 6 FE 1s 0.8978 0.0280 -8.2264 0.1204 3.4097 -4.0919 1.8467 0.3128 0.0239 0.0332 7 FE 2px 0.0000 -0.0025 0.0000 -0.0010 0.0000 0.0010 0.0025 -0.0002 -0.0136 -0.0220 8 FE 2px 0.0002 -0.0181 0.0000 -0.0069 0.0003 0.0075 0.0181 -0.0011 -0.0998 -0.1614 9 FE 2px 0.0000 -0.0126 -0.0001 -0.0320 0.0006 -0.0130 -0.0276 -0.0003 -0.0968 -0.1006 10 FE 2px -0.0015 0.1914 0.0005 0.6165 -0.0100 0.2824 0.5899 0.0133 2.3427 1.6494 11 FE 2px -0.0101 4.1441 0.0212 2.3632 -0.0267 0.8494 1.8271 -0.0038 0.8952 -2.5280 12 FE 2pz -0.0050 0.0000 -0.0031 -0.0001 -0.0005 0.0095 -0.0043 0.0123 0.0002 0.0003 13 FE 2pz -0.0362 0.0002 -0.0224 -0.0006 -0.0038 0.0694 -0.0316 0.0903 0.0011 0.0023 14 FE 2pz 0.0229 0.0001 0.0175 0.0005 -0.0097 -0.0748 0.0340 0.0351 0.0014 0.0022 15 FE 2pz -0.3371 -0.0034 -0.2506 -0.0119 -0.0132 1.2850 -0.5862 -1.4915 -0.0455 -0.0697 16 FE 2pz 3.3055 0.0003 5.0681 -0.1537 -3.2973 7.2363 -3.2777 -0.4958 -0.0749 -0.0907 17 FE 3d0 -0.0350 0.0004 -0.0389 -0.0021 -0.0799 0.0589 -0.0269 -0.0159 0.0003 0.0010 18 FE 3d0 0.0028 0.0000 -0.0069 -0.0004 -0.0438 -0.0162 0.0071 -0.0327 0.0011 0.0009 19 FE 3d0 0.5681 0.0033 0.4849 0.0051 -0.3433 -2.0813 0.9506 0.9412 0.0147 0.0106 20 FE 3d1+ 0.0006 -0.0489 0.0002 0.0520 -0.0007 0.0022 0.0059 -0.0043 -0.0073 -0.0845 21 FE 3d1+ -0.0004 -0.0025 -0.0004 0.0408 -0.0018 0.0018 0.0006 0.0078 -0.0015 0.0490 22 FE 3d1+ -0.0003 -0.6860 -0.0040 -0.5086 0.0134 -0.0900 -0.2016 0.0044 0.0861 0.1065 23 FE 3d2+ 0.0002 0.0075 0.0003 0.0888 -0.0016 -0.0060 -0.0146 -0.0006 -0.0033 0.0599 24 FE 3d2+ 0.0000 -0.0189 -0.0001 0.0281 -0.0006 -0.0028 -0.0074 0.0022 -0.0026 0.0093 25 FE 3d2+ -0.0014 0.4683 0.0033 0.2374 0.0042 0.1470 0.3149 0.0049 0.3187 -1.0754 26 FE 4f0 0.0001 -0.0001 0.0008 0.0010 0.0028 -0.0004 0.0007 0.0000 -0.0003 0.0007 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0014 0.0001 0.0007 0.0028 -0.0006 -0.0002 -0.0008 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0024 -0.0007 -0.0008 -0.0019 -0.0004 0.0005 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0006 0.0023 0.0000 -0.0004 0.0016 0.0007 -0.0001 30 O1 2pz -0.0284 -0.0587 -0.0014 0.0460 0.0758 0.0936 0.0565 0.0723 0.0546 -0.1203 31 O1 2pz -0.0426 -0.0726 -0.0081 0.0481 0.1212 0.1689 0.0583 0.0655 0.1465 -0.2775 32 O1 2pz 0.4434 -0.5537 0.3778 -0.7492 -0.7532 -1.3286 -0.5172 0.8713 -2.4829 1.0695 33 O23 2pz -0.0568 0.0576 -0.0023 -0.0436 0.1517 0.0735 -0.1313 0.1448 -0.0557 0.1171 34 O23 2pz -0.0854 0.0716 -0.0152 -0.0457 0.2432 0.1835 -0.2183 0.1321 -0.1492 0.2751 35 O23 2pz 0.8781 0.5624 0.7649 0.7121 -1.5120 -1.3514 1.7374 1.7605 2.4433 -1.1405 36 N1 1s -0.0500 -0.0115 -0.0335 0.0052 0.0249 0.1072 -0.0361 0.0980 -0.0206 -0.0940 37 N1 2px 0.0049 0.1109 0.0084 -0.3609 -0.0816 -0.1992 -0.2371 -0.1402 0.3180 -0.0699 38 N1 2px 0.0002 0.0173 0.0052 -1.0700 -0.2992 -0.6233 -0.7301 -0.6585 1.5234 -0.0158 39 N1 2py 0.0101 -0.0926 0.0147 0.2479 -0.1591 -0.1662 -0.0323 -0.2412 -0.1049 0.0357 40 N1 2py 0.0044 -0.2810 0.0126 0.8041 -0.5678 -0.5024 -0.0392 -1.1275 -0.2025 0.6032 41 N1 2pz 0.1222 -0.0136 0.1824 -0.1599 0.3265 -0.1976 0.3016 -0.0755 -0.0777 0.0956 42 N1 2pz 0.0108 -0.0957 0.1702 -0.4267 0.9322 -0.4083 0.8888 -0.5656 -0.2139 1.0717 43 N2 1s -0.0253 0.0117 -0.0168 -0.0063 0.0123 0.0467 -0.0341 0.0495 0.0193 0.0932 44 N2 2px -0.0053 -0.0247 -0.0083 0.0357 0.0880 -0.0225 -0.2478 0.1402 0.0664 -0.0055 45 N2 2px -0.0005 -0.2355 -0.0070 0.1714 0.3154 -0.0375 -0.7230 0.6628 0.5853 0.5258 46 N2 2pz 0.0619 0.0121 0.0925 0.1729 0.1596 -0.2170 -0.1145 -0.0368 0.0769 -0.0944 47 N2 2pz 0.0072 0.0908 0.0892 0.4639 0.4592 -0.5973 -0.4376 -0.2837 0.2001 -1.0814 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1695 0.2084 0.2653 0.3375 0.3436 0.7401 0.7862 0.9662 1.2038 1.2160 1 FE 1s -0.0454 0.0457 -0.0005 0.1471 0.0421 -0.0002 0.0108 -0.0003 0.0307 0.1190 2 FE 1s -0.1046 0.0545 -0.0011 0.2870 0.0828 0.0011 -0.0772 0.0016 0.0849 0.3230 3 FE 1s -0.0974 0.3242 -0.0012 0.5832 0.1644 -0.0086 0.4915 -0.0077 0.0485 0.2098 4 FE 1s -0.6203 -3.9011 0.0082 -3.5106 -0.9873 0.0728 -3.7002 0.0343 -0.5202 -2.1484 5 FE 1s -27.0423 29.6758 -0.1229 -5.6579 -1.7942 -0.2268 9.9774 -0.0714 -1.3884 -4.9667 6 FE 1s -2.2175 1.4017 -0.0097 -0.9904 -0.2931 0.0030 -0.2603 0.0036 0.0752 0.3607 7 FE 2px -0.0001 -0.0001 -0.0091 0.0092 -0.0320 -0.0261 -0.0004 0.0058 -0.0046 0.0011 8 FE 2px -0.0004 -0.0006 -0.0670 0.0683 -0.2366 -0.1968 -0.0034 0.0441 -0.0349 0.0081 9 FE 2px -0.0011 0.0002 -0.0820 0.0587 -0.2138 0.1105 -0.0003 -0.0051 0.0773 -0.0186 10 FE 2px 0.0110 0.0057 1.6214 -1.2367 4.3790 -0.8221 -0.0057 -0.4949 -0.4502 0.1005 11 FE 2px -0.0154 0.0118 0.8731 -0.5186 1.7555 1.2190 0.0311 0.0848 0.3638 -0.0918 12 FE 2pz -0.0114 0.0123 -0.0001 -0.0236 -0.0065 0.0010 -0.0402 0.0002 -0.0017 -0.0060 13 FE 2pz -0.0834 0.0904 -0.0004 -0.1741 -0.0482 0.0076 -0.3031 0.0014 -0.0125 -0.0453 14 FE 2pz -0.1573 0.0342 -0.0018 -0.2775 -0.0816 -0.0035 0.0905 -0.0003 -0.0423 -0.1645 15 FE 2pz 4.8295 0.7132 0.0325 6.5909 1.8910 -0.0331 1.9351 -0.0106 0.9316 3.6546 16 FE 2pz 7.3449 -6.7227 0.0307 1.9491 0.5995 0.0146 -0.5520 0.0063 0.1853 0.5619 17 FE 3d0 0.0195 0.1126 0.0000 -0.1873 -0.0543 0.0002 -0.1394 0.0046 0.1772 0.6711 18 FE 3d0 -0.0130 0.1516 -0.0003 -0.0461 -0.0126 0.0002 0.2828 -0.0085 -0.5015 -1.9022 19 FE 3d0 -2.5300 -8.2065 -0.0029 -2.0513 -0.5612 0.0807 -3.9739 0.0286 0.1429 0.3812 20 FE 3d1+ 0.0005 -0.0012 -0.1192 -0.0058 0.0038 0.2376 0.0044 -0.3533 -0.7065 0.1783 21 FE 3d1+ -0.0008 0.0029 -0.0692 -0.0164 0.0944 -0.8063 -0.0166 0.7995 1.6299 -0.4090 22 FE 3d1+ 0.0039 -0.0148 3.0939 1.2610 -4.4877 1.6179 0.0268 -1.3224 -0.5624 0.1516 23 FE 3d2+ 0.0010 -0.0006 -0.1419 -0.0048 0.0156 -0.1380 -0.0060 -0.7384 0.3205 -0.0776 24 FE 3d2+ -0.0007 0.0001 -0.1704 0.0046 -0.0007 0.4766 0.0174 1.6321 -0.7128 0.1700 25 FE 3d2+ -0.0181 0.0055 4.9913 -0.1213 0.3283 0.0723 -0.0007 -2.0383 -0.0789 0.0191 26 FE 4f0 -0.0037 -0.0040 0.0000 -0.0032 -0.0017 0.0004 -0.0038 -0.0001 -0.0039 -0.0175 27 FE 4f1+ 0.0008 -0.0003 0.0015 0.0020 -0.0061 0.0012 -0.0002 0.0020 0.0093 -0.0021 28 FE 4f2+ -0.0003 0.0002 0.0023 -0.0013 0.0064 -0.0019 0.0003 -0.0005 -0.0047 0.0011 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0051 0.0019 -0.0003 0.0003 0.0004 0.0024 0.0096 30 O1 2pz -0.0831 -0.0035 -0.0815 0.1877 -0.1146 -0.0623 0.0078 -0.0844 0.1666 -0.1804 31 O1 2pz -0.1981 -0.0319 -0.2129 0.4788 -0.3980 -0.0543 0.1836 0.0405 0.2995 0.2619 32 O1 2pz 1.9239 -4.2288 -2.1799 -0.1950 -0.3709 -0.4990 -2.2557 0.7706 0.1631 0.4667 33 O23 2pz -0.1655 -0.0060 0.0801 0.2419 0.2353 0.0630 0.0226 0.0777 -0.2620 -0.1959 34 O23 2pz -0.4014 -0.0613 0.2140 0.5367 0.6898 0.0438 0.3755 -0.0384 -0.0683 0.6583 35 O23 2pz 3.8561 -8.4560 2.2046 -0.6890 0.1781 0.6471 -4.4711 -0.7333 0.2440 0.9807 36 N1 1s 0.0367 -0.0387 0.0044 -0.0526 0.0672 -0.1225 -0.1578 0.0003 -0.0292 -0.0089 37 N1 2px -0.0151 -0.1317 -0.1296 -0.1579 0.0670 0.0215 0.5702 0.1637 0.2382 0.2038 38 N1 2px 0.0215 -1.3095 -2.2651 0.4203 0.5277 -1.0757 -1.1069 0.4439 0.1857 0.1446 39 N1 2py -0.0290 -0.2281 0.1395 -0.2281 -0.0566 0.6901 1.0006 -0.2658 0.4057 0.3840 40 N1 2py 0.0127 -2.2674 2.4005 0.9920 -0.1133 -0.6884 -1.8924 -0.5911 -0.0791 0.3229 41 N1 2pz 0.2397 0.0118 -0.0927 -0.1865 0.0528 0.4854 0.5714 0.1378 0.1593 -0.7291 42 N1 2pz 2.3603 1.9825 -0.9645 0.2344 0.9501 -1.0047 -0.9310 0.1499 0.0041 0.4863 43 N2 1s 0.0196 -0.0201 -0.0046 0.0064 -0.0793 0.1281 -0.0747 0.0002 0.0223 -0.0135 44 N2 2px 0.0158 0.1324 0.0568 0.1107 0.0976 0.6505 -0.5547 -0.1465 0.2859 -0.3477 45 N2 2px -0.0044 1.3049 0.9289 -0.4685 -0.2900 -1.2083 1.0557 -0.3080 -0.1309 -0.1448 46 N2 2pz 0.1200 0.0053 0.0927 -0.0505 -0.1215 -0.5053 0.2673 -0.1409 -0.3709 -0.2553 47 N2 2pz 1.1691 0.9908 0.9761 0.4496 -0.7552 1.0398 -0.4329 -0.1460 0.1270 0.2194 Orbital 31 32 33 Energy 1.2803 1.2924 1.2976 1 FE 1s 0.0048 -0.0689 0.0021 2 FE 1s 0.0114 -0.1601 0.0044 3 FE 1s 0.0169 -0.2554 0.0105 4 FE 1s -0.0726 1.1375 -0.0392 5 FE 1s -0.2280 3.2870 -0.0728 6 FE 1s -0.0644 0.8384 -0.0363 7 FE 2px -0.0024 -0.0004 -0.0042 8 FE 2px -0.0184 -0.0031 -0.0327 9 FE 2px 0.0260 0.0048 0.0609 10 FE 2px -0.0244 -0.0001 -0.2216 11 FE 2px -0.5431 -0.0577 -0.4734 12 FE 2pz 0.0002 -0.0008 0.0002 13 FE 2pz 0.0013 -0.0069 0.0018 14 FE 2pz -0.0107 0.1452 -0.0059 15 FE 2pz 0.1292 -1.9202 0.0587 16 FE 2pz 0.1263 -1.7033 0.0613 17 FE 3d0 0.0268 -0.3897 0.0102 18 FE 3d0 -0.0753 1.1047 -0.0292 19 FE 3d0 0.1205 -1.5863 0.0579 20 FE 3d1+ -0.1388 -0.0237 -0.0220 21 FE 3d1+ 0.4216 0.0649 0.1648 22 FE 3d1+ -1.7032 -0.1410 0.2475 23 FE 3d2+ -0.1420 -0.0046 0.0566 24 FE 3d2+ 0.3184 0.0079 -0.2417 25 FE 3d2+ -1.9646 -0.1450 0.0880 26 FE 4f0 -0.0010 0.0086 -0.0006 27 FE 4f1+ 0.0021 0.0006 -0.0027 28 FE 4f2+ 0.0009 -0.0004 -0.0009 29 FE 4f3+ 0.0014 -0.0059 0.0008 30 O1 2pz -0.0855 0.1739 -0.1511 31 O1 2pz 0.1896 -0.4220 0.3583 32 O1 2pz 0.6915 -0.0301 -0.5183 33 O23 2pz 0.0442 0.3560 0.1257 34 O23 2pz -0.0902 -0.8992 -0.2989 35 O23 2pz -0.6839 -0.1681 0.5009 36 N1 1s 0.0096 0.0327 0.0151 37 N1 2px -1.0227 0.1704 -1.4317 38 N1 2px 1.6066 -0.2621 1.4557 39 N1 2py 0.9870 0.6158 0.1404 40 N1 2py -1.2940 -0.8743 -0.0159 41 N1 2pz -0.5704 -1.2303 0.6586 42 N1 2pz 0.7751 1.9454 -0.5589 43 N2 1s -0.0131 0.0142 -0.0169 44 N2 2px 0.4142 -0.2940 -0.5502 45 N2 2px -0.4175 0.4452 0.6634 46 N2 2pz 0.7110 -0.5849 -0.5770 47 N2 2pz -0.9938 0.8948 0.4350 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1107 -0.7820 -0.7717 -1.0496 -0.9786 -0.1376 -0.0347 -0.0006 0.0111 0.0842 1 FE 2py 0.1581 0.0198 0.0008 0.0001 -0.0025 -0.0025 -0.0009 -0.0028 -0.0001 0.0140 2 FE 2py 1.0484 0.1420 0.0062 0.0005 -0.0186 -0.0182 -0.0067 -0.0202 -0.0005 0.1023 3 FE 2py 0.5514 0.0703 -0.0298 0.0049 0.0089 -0.0127 -0.0319 0.0299 0.0012 0.0984 4 FE 2py 0.0000 -0.1569 -0.1485 0.0110 0.0895 0.1941 0.6123 -0.6410 -0.0238 -2.3776 5 FE 2py -0.0014 -0.2743 0.3420 -0.0244 -0.0978 4.1397 2.3775 -2.0112 -0.0666 -0.8805 6 FE 3d2- 0.0013 0.0469 0.1141 -0.8462 0.9465 -0.0076 -0.0850 -0.0162 0.0003 -0.0021 7 FE 3d2- 0.0003 0.0038 0.1028 -0.2328 0.2349 0.0191 -0.0294 -0.0088 0.0003 -0.0028 8 FE 3d2- 0.0024 0.0683 0.0047 0.0162 -0.0268 -0.4694 -0.2323 0.3547 0.0091 0.3109 9 FE 3d1- 0.0013 0.0214 0.1337 0.9420 0.8616 -0.0472 0.0499 -0.0062 -0.0008 0.0074 10 FE 3d1- 0.0017 -0.0224 0.1306 0.2559 0.2130 -0.0022 0.0412 -0.0009 -0.0004 0.0003 11 FE 3d1- 0.0030 -0.2013 0.3891 -0.0596 -0.1899 -0.6840 -0.5199 0.2166 0.0120 -0.0757 12 FE 4f3- -0.0019 -0.0004 0.0006 -0.0001 -0.0002 0.0005 0.0009 -0.0004 -0.0034 -0.0020 13 FE 4f2- 0.0005 -0.0027 -0.0011 -0.0003 0.0009 -0.0009 0.0025 -0.0015 0.0003 -0.0004 14 FE 4f1- -0.0006 0.0006 0.0007 0.0002 -0.0002 -0.0001 -0.0010 -0.0017 -0.0001 -0.0001 15 O23 2pz -0.0067 0.6252 0.5072 0.0083 -0.1801 0.1006 -0.0773 0.1545 0.0048 0.0928 16 O23 2pz -0.0066 0.5527 0.3658 0.0091 -0.1754 0.1255 -0.0811 0.2132 0.0069 0.2491 17 O23 2pz -0.0017 -0.1348 0.3416 -0.0384 -0.1204 0.9690 1.2627 -1.7586 -0.0628 -4.2686 18 N1 1s 0.0026 -0.1166 0.1597 -0.0086 -0.0345 -0.0203 0.0107 -0.0208 -0.0009 0.0357 19 N1 2px -0.0020 0.2998 -0.3941 0.0176 0.1002 -0.0926 0.2445 0.1083 -0.4459 0.1058 20 N1 2px -0.0027 0.2552 -0.3793 0.0289 0.1285 -0.2819 0.7943 0.2771 -1.4948 0.1977 21 N1 2py -0.0032 0.5003 -0.6826 0.0427 0.1730 0.0051 -0.0743 0.4071 0.2665 -0.1946 22 N1 2py -0.0051 0.6355 -0.8366 0.0690 0.2927 -0.3045 -0.1370 1.1930 0.8869 -1.2961 23 N1 2pz -0.0028 0.4237 -0.5608 0.0405 0.1392 -0.0212 -0.2894 -0.3356 -0.0036 0.1308 24 N1 2pz -0.0038 0.4865 -0.6921 0.0617 0.2450 -0.1601 -0.7725 -1.1132 -0.0130 0.3290 25 N2 2py 0.0001 -0.0093 -0.0002 0.0061 -0.0002 0.0833 -0.2557 0.1257 -0.2547 -0.1865 26 N2 2py -0.0003 0.0972 -0.0901 0.0094 0.0351 0.0933 -0.7770 0.4092 -0.8543 -0.8095 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1359 0.2646 0.3421 0.7408 0.9703 1.2069 1.2521 1.2803 1.2980 1 FE 2py 0.0220 0.0091 0.0333 -0.0262 -0.0056 -0.0048 -0.0001 -0.0026 0.0040 2 FE 2py 0.1615 0.0668 0.2460 -0.1972 -0.0423 -0.0365 -0.0007 -0.0200 0.0312 3 FE 2py 0.1004 0.0811 0.2202 0.1111 0.0038 0.0804 0.0012 0.0285 -0.0582 4 FE 2py -1.6483 -1.6142 -4.5409 -0.8214 0.5002 -0.4594 -0.0008 -0.0246 0.2049 5 FE 2py 2.5242 -0.8699 -1.8390 1.2173 -0.1006 0.3653 -0.0205 -0.5797 0.4401 6 FE 3d2- 0.0585 -0.1368 0.0162 0.1328 -0.7276 -0.3365 0.0025 0.1433 0.0647 7 FE 3d2- 0.0097 -0.1737 -0.0025 -0.4685 1.6239 0.7554 -0.0042 -0.3169 -0.2591 8 FE 3d2- -1.0733 4.9966 0.3631 -0.0833 -2.0229 0.0796 0.0460 1.9605 0.2149 9 FE 3d1- 0.0822 0.1162 -0.0057 0.2370 0.3597 -0.7188 -0.0044 -0.1321 0.0129 10 FE 3d1- -0.0498 0.0694 -0.0929 -0.8109 -0.8204 1.6768 0.0141 0.4149 -0.1353 11 FE 3d1- -0.0831 -3.1028 4.6563 1.6276 1.3140 -0.5851 -0.0405 -1.6896 -0.3459 12 FE 4f3- 0.0017 -0.0023 0.0005 0.0010 0.0009 -0.0002 0.0050 -0.0014 -0.0008 13 FE 4f2- 0.0020 0.0016 0.0065 0.0019 -0.0003 0.0049 -0.0003 -0.0012 -0.0015 14 FE 4f1- 0.0018 -0.0006 0.0062 0.0010 -0.0025 0.0090 0.0000 0.0019 0.0021 15 O23 2pz -0.2074 -0.1384 -0.2767 0.1067 -0.1382 -0.3553 0.0049 0.1404 -0.2322 16 O23 2pz -0.4889 -0.3696 -0.8953 0.0894 0.0737 -0.4009 -0.0127 -0.2961 0.5539 17 O23 2pz 1.9349 -3.7898 -0.5604 0.9568 1.2968 -0.0491 -0.0162 -1.1388 -0.9572 18 N1 1s 0.1610 -0.0077 -0.1365 -0.2186 0.0019 -0.0435 0.0010 0.0232 -0.0270 19 N1 2px -0.0374 -0.1411 -0.0103 0.7161 0.2584 0.3251 -1.3744 1.0698 -0.1190 20 N1 2px -0.6145 -2.3948 0.3899 -0.7278 0.6013 -0.1826 0.9659 -1.3777 -0.0288 21 N1 2py 0.0331 -0.0329 -0.1206 0.8603 0.1287 0.5413 0.7947 0.0790 1.2490 22 N1 2py -0.6728 -0.4909 0.0699 -1.9438 0.2672 -0.0560 -0.5542 0.1209 -1.3940 23 N1 2pz -0.1679 0.1609 -0.1777 0.8631 -0.2577 0.5192 -0.0106 -1.0867 -1.1183 24 N1 2pz -1.8820 1.6898 -1.4608 -1.7837 -0.2379 -0.1299 0.0266 1.5450 0.9202 25 N2 2py 0.0473 0.1054 -0.0514 -0.1904 -0.1601 -0.0078 -0.8397 -0.8272 0.6938 26 N2 2py 0.1901 1.8265 -0.3018 -0.3406 -0.3863 0.1280 0.6168 1.2115 -0.6485 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 2uu uu uuu uu 0.999974 0.999948 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2184.98 6683.82 Integral section 0.00 0.00 Orbital transfm. 0.05 0.51 3-part. density 1.00 2.57 Integral section 0.22 3.41 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 8 12 13 12 Cond nr: 18. 9.0 9.0 9.0 CPU sec: 1.3 1.0 1.3 1.0 4.7 Case VJTIP Size: 18 12 13 12 Reduced: 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 6 10 10 10 Cond nr: .55E+06 .48E+04 .48E+04 .48E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 26 24 26 24 Cond nr: .26E+03 .25E+03 .25E+03 .25E+03 CPU sec: 2.6 0.8 0.9 0.8 5.1 Case AIVX Size: 52 48 52 48 Reduced: 26 24 26 24 Cond nr: .41E+06 .22E+06 .22E+06 .22E+06 CPU sec: 0.1 0.0 0.0 0.0 0.1 Case VJAIP Size: 3 2 3 2 Reduced: 2 2 3 2 Cond nr: .48E+04 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 2 2 3 2 Cond nr: .48E+04 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 3 2 3 2 Cond nr: .28E+06 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.5 1.2 1.2 1.2 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 3.9 1.8 2.2 1.8 9.8 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 2990289 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.020202-0.048640-0.072960-0.228907-0.127928-0.103552-0.177983-0.584230-1.323998 0.011270 2 0.020047-0.048891-0.073383-0.228524-0.128178-0.103806-0.178110-0.584532-1.325378 0.002587 3 0.020066-0.048880-0.073413-0.228523-0.128146-0.103817-0.178122-0.584503-1.325338 0.000696 4 0.020077-0.048859-0.073399-0.228553-0.128137-0.103821-0.178114-0.584487-1.325293 0.000233 5 0.020073-0.048865-0.073403-0.228545-0.128139-0.103820-0.178116-0.584491-1.325306 0.000076 6 0.020074-0.048863-0.073403-0.228548-0.128138-0.103820-0.178115-0.584489-1.325302 0.000015 7 0.020074-0.048863-0.073402-0.228548-0.128138-0.103820-0.178115-0.584489-1.325302 0.000002 8 0.020074-0.048863-0.073402-0.228548-0.128138-0.103820-0.178115-0.584489-1.325302 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00335967 0.00470668 0.00750883 0.00449914 0.02007431 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM -0.00831749 -0.01630944 -0.00810528 -0.01613100 -0.04886322 ATVX -0.03863028 -0.01035561 -0.01458726 -0.00982929 -0.07340244 AIVX -0.05555602 -0.03996548 -0.09314173 -0.03988476 -0.22854799 VJAIP -0.01579285 -0.01629323 -0.02375317 -0.01507968 -0.07091894 VJAIM -0.01304313 -0.01337157 -0.01856820 -0.01223662 -0.05721952 BVATP -0.00686923 -0.00216709 -0.00670397 -0.00217374 -0.01791404 BVATM -0.01687030 -0.02611978 -0.01682262 -0.02609314 -0.08590584 BJATP -0.03028611 -0.01503954 -0.02319284 -0.01457869 -0.08309717 BJATM -0.03514836 -0.01665657 -0.02695552 -0.01625770 -0.09501815 BJAIP -0.16312531 -0.09370670 -0.09020736 -0.04962219 -0.39666155 BJAIM -0.03396569 -0.04762557 -0.05429776 -0.05193873 -0.18782775 Summed: -0.41424512 -0.29290390 -0.36882686 -0.24932640 -1.32530229 Reference energy: -303.5162654362 E2 (Non-variational): -1.3253022893 Shift correction: -0.0224346065 E2 (Variational): -1.3477368957 Total energy: -304.8640023319 Residual norm: 0.0000000803 Reference weight: 0.70840 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1772223154 One Inactive Excited: -0.3865889983 Two Inactive Excited: -0.7614909756 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.25630370 0.00041826 -0.00053429 -0.00000022 VJTU 1 Mu1.0002 In1.004 0.26856624 0.00012057 -0.00014822 -0.00000002 VJTU 1 Mu1.0003 In1.004 0.27827308 0.00448292 -0.00521876 -0.00002340 VJTU 1 Mu1.0004 In1.004 0.27870517 -0.00029274 0.00034236 -0.00000010 VJTU 1 Mu1.0001 In1.005 0.23884221 -0.00053408 0.00060439 -0.00000032 VJTU 1 Mu1.0002 In1.005 0.25110475 0.00041768 -0.00048541 -0.00000020 VJTU 1 Mu1.0003 In1.005 0.26081160 -0.00089983 0.00101609 -0.00000091 VJTU 1 Mu1.0004 In1.005 0.26124368 -0.00007310 0.00008892 -0.00000001 VJTU 1 Mu1.0005 In1.005 0.29718030 -0.00181509 0.00223877 -0.00000406 VJTU 1 Mu1.0001 In1.006 -0.32735960 0.00122669 0.00153325 0.00000188 VJTU 1 Mu1.0002 In1.006 -0.31509707 -0.00023830 -0.00024834 0.00000006 VJTU 1 Mu1.0003 In1.006 -0.30539022 0.01708609 0.01955682 0.00033415 VJTU 1 Mu1.0004 In1.006 -0.30495814 -0.00014202 -0.00032347 0.00000005 VJTU 1 Mu1.0005 In1.006 -0.26902152 -0.00511739 -0.00570064 0.00002917 VJTU 1 Mu1.0006 In1.006 -0.25920521 0.00041477 0.00058848 0.00000024 VJTU 1 Mu1.0007 In1.006 -0.08599479 0.00044089 0.00137117 0.00000060 VJTU 1 Mu1.0008 In1.006 -0.01306825 0.00004492 -0.00003053 0.00000000 VJTU 1 Mu1.0001 In1.007 -0.38641916 0.00137737 0.00167006 0.00000230 VJTU 1 Mu1.0002 In1.007 -0.37415662 -0.00113472 -0.00137282 0.00000156 VJTU 1 Mu1.0003 In1.007 -0.36444977 -0.00104482 -0.00133591 0.00000140 VJTU 1 Mu1.0004 In1.007 -0.36401769 0.00076331 0.00079464 0.00000061 VJTU 1 Mu1.0005 In1.007 -0.32808108 0.00788532 0.00953623 0.00007520 VJTU 1 Mu1.0006 In1.007 -0.31826477 -0.04017561 -0.04826272 0.00193898 VJTU 1 Mu1.0007 In1.007 -0.14505434 -0.00057083 -0.00067232 0.00000038 VJTU 1 Mu1.0008 In1.007 -0.07212781 0.00055786 0.00295468 0.00000165 VJTU 1 Mu1.0001 In1.008 -0.47279137 -0.00000454 0.00000576 0.00000000 VJTU 1 Mu1.0002 In1.008 -0.46052883 0.00030637 0.00038857 0.00000012 VJTU 1 Mu1.0003 In1.008 -0.45082198 -0.00130246 -0.00060692 0.00000079 VJTU 1 Mu1.0004 In1.008 -0.45038990 -0.00014295 -0.00013548 0.00000002 VJTU 1 Mu1.0005 In1.008 -0.41445328 0.00035147 0.00024047 0.00000008 VJTU 1 Mu1.0006 In1.008 -0.40463698 0.00218210 0.00256238 0.00000559 VJTU 1 Mu1.0007 In1.008 -0.23142655 -0.00006693 -0.00060867 0.00000004 VJTU 1 Mu1.0008 In1.008 -0.15850002 0.00003487 -0.00022808 -0.00000001 VJTU 1 Mu1.0001 In1.009 -0.50177467 0.00126081 0.00153085 0.00000193 VJTU 1 Mu1.0002 In1.009 -0.48951213 -0.00084158 -0.00101495 0.00000085 VJTU 1 Mu1.0003 In1.009 -0.47980528 -0.00181330 -0.00219391 0.00000398 VJTU 1 Mu1.0004 In1.009 -0.47937320 0.00082440 0.00097164 0.00000080 VJTU 1 Mu1.0005 In1.009 -0.44343658 0.00588845 0.00731989 0.00004310 VJTU 1 Mu1.0006 In1.009 -0.43362027 -0.02757405 -0.03443597 0.00094954 VJTU 1 Mu1.0007 In1.009 -0.26040985 -0.00016706 -0.00064911 0.00000011 VJTU 1 Mu1.0008 In1.009 -0.18748331 0.00001010 0.00507558 0.00000005 VJTU 1 Mu1.0001 In1.010 -0.55058716 -0.00059214 -0.00070186 0.00000042 VJTU 1 Mu1.0002 In1.010 -0.53832463 0.00041497 0.00048858 0.00000020 VJTU 1 Mu1.0003 In1.010 -0.52861778 0.00064037 0.00076815 0.00000049 VJTU 1 Mu1.0004 In1.010 -0.52818570 -0.00056700 -0.00072672 0.00000041 VJTU 1 Mu1.0005 In1.010 -0.49224908 -0.00262868 -0.00322216 0.00000847 VJTU 1 Mu1.0006 In1.010 -0.48243277 0.01231874 0.01517237 0.00018690 VJTU 1 Mu1.0007 In1.010 -0.30922235 0.00086817 0.00123276 0.00000107 VJTU 1 Mu1.0008 In1.010 -0.23629581 -0.00059782 -0.00343681 0.00000205 VJTU 2 Mu2.0001 In2.002 0.18196308 0.00031877 -0.00029883 -0.00000010 VJTU 2 Mu2.0002 In2.002 0.21017767 0.00002184 -0.00001547 0.00000000 VJTU 2 Mu2.0003 In2.002 0.21999397 -0.00416542 0.00453558 -0.00001889 VJTU 2 Mu2.0004 In2.002 0.23440555 0.00037052 -0.00040155 -0.00000015 VJTU 2 Mu2.0005 In2.002 0.25488961 -0.00021421 0.00027647 -0.00000006 VJTU 2 Mu2.0006 In2.002 0.25636267 0.00093074 -0.00108175 -0.00000101 VJTU 2 Mu2.0007 In2.002 0.28113165 0.00129669 -0.00158467 -0.00000205 VJTU 2 Mu2.0008 In2.002 0.29094796 -0.01147215 0.01407162 -0.00016143 VJTU 2 Mu2.0001 In2.003 -0.44384980 -0.00095586 -0.00105411 0.00000101 VJTU 2 Mu2.0002 In2.003 -0.41563521 -0.00134050 -0.00165770 0.00000222 VJTU 2 Mu2.0003 In2.003 -0.40581890 0.01968859 0.02435021 0.00047942 VJTU 2 Mu2.0004 In2.003 -0.39140732 -0.00120755 -0.00144432 0.00000174 VJTU 2 Mu2.0005 In2.003 -0.37092326 0.00033294 0.00023716 0.00000008 VJTU 2 Mu2.0006 In2.003 -0.36945020 -0.00567408 -0.00709970 0.00004028 VJTU 2 Mu2.0007 In2.003 -0.34468122 -0.00404752 -0.00493471 0.00001997 VJTU 2 Mu2.0008 In2.003 -0.33486492 0.03656155 0.04432519 0.00162060 VJTU 2 Mu2.0009 In2.003 -0.31848078 -0.00010877 -0.00014839 0.00000002 VJTU 2 Mu2.0010 In2.003 -0.29849622 -0.01191392 -0.01413645 0.00016842 VJTU 2 Mu2.0011 In2.003 -0.12955844 0.00191531 0.00266328 0.00000510 VJTU 2 Mu2.0012 In2.003 -0.07711597 -0.00047969 0.00257940 -0.00000124 VJTU 2 Mu2.0001 In2.004 -0.55279417 -0.00078705 -0.00089358 0.00000070 VJTU 2 Mu2.0002 In2.004 -0.52457958 0.00250057 0.00298340 0.00000746 VJTU 2 Mu2.0003 In2.004 -0.51476327 -0.01022874 -0.01230200 0.00012583 VJTU 2 Mu2.0004 In2.004 -0.50035169 -0.00116897 -0.00140859 0.00000165 VJTU 2 Mu2.0005 In2.004 -0.47986763 0.00150859 0.00187260 0.00000282 VJTU 2 Mu2.0006 In2.004 -0.47839457 0.00496547 0.00609691 0.00003027 VJTU 2 Mu2.0007 In2.004 -0.45362560 -0.00368112 -0.00458960 0.00001689 VJTU 2 Mu2.0008 In2.004 -0.44380929 0.03219396 0.04016254 0.00129299 VJTU 2 Mu2.0009 In2.004 -0.42742516 -0.00014804 -0.00027573 0.00000004 VJTU 2 Mu2.0010 In2.004 -0.40744059 -0.01073462 -0.01354235 0.00014537 VJTU 2 Mu2.0011 In2.004 -0.23850282 0.00133286 -0.00049504 -0.00000066 VJTU 2 Mu2.0012 In2.004 -0.18606034 -0.00178848 0.00331811 -0.00000593 VJTU 2 Mu2.0001 In2.005 -0.59981923 -0.00086165 -0.00108135 0.00000093 VJTU 2 Mu2.0002 In2.005 -0.57160464 -0.00304139 -0.00359521 0.00001093 VJTU 2 Mu2.0003 In2.005 -0.56178833 0.02557707 0.03027095 0.00077424 VJTU 2 Mu2.0004 In2.005 -0.54737676 -0.00060785 -0.00071200 0.00000043 VJTU 2 Mu2.0005 In2.005 -0.52689269 -0.00037595 -0.00049278 0.00000019 VJTU 2 Mu2.0006 In2.005 -0.52541964 -0.00883517 -0.01074551 0.00009494 VJTU 2 Mu2.0007 In2.005 -0.50065066 -0.00061422 -0.00074610 0.00000046 VJTU 2 Mu2.0008 In2.005 -0.49083435 0.00795445 0.00977446 0.00007775 VJTU 2 Mu2.0009 In2.005 -0.47445022 0.00009132 0.00007324 0.00000001 VJTU 2 Mu2.0010 In2.005 -0.45446565 -0.00247014 -0.00310776 0.00000768 VJTU 2 Mu2.0011 In2.005 -0.28552788 0.00071531 0.00472240 0.00000338 VJTU 2 Mu2.0012 In2.005 -0.23308540 0.00008007 0.00299860 0.00000024 VJTU 2 Mu2.0001 In2.006 -0.63286635 -0.00030908 -0.00044458 0.00000014 VJTU 2 Mu2.0002 In2.006 -0.60465176 0.00025437 0.00027043 0.00000007 VJTU 2 Mu2.0003 In2.006 -0.59483545 -0.00257012 -0.00298792 0.00000768 VJTU 2 Mu2.0004 In2.006 -0.58042387 -0.00000334 0.00000268 0.00000000 VJTU 2 Mu2.0005 In2.006 -0.55993981 0.00015711 0.00018637 0.00000003 VJTU 2 Mu2.0006 In2.006 -0.55846675 0.00092744 0.00110406 0.00000102 VJTU 2 Mu2.0007 In2.006 -0.53369777 -0.00003325 -0.00004022 0.00000000 VJTU 2 Mu2.0008 In2.006 -0.52388147 0.00022474 0.00028212 0.00000006 VJTU 2 Mu2.0009 In2.006 -0.50749733 -0.00001764 -0.00001720 0.00000000 VJTU 2 Mu2.0010 In2.006 -0.48751277 -0.00008187 -0.00010181 0.00000001 VJTU 2 Mu2.0011 In2.006 -0.31857499 -0.00025128 -0.00043428 0.00000011 VJTU 2 Mu2.0012 In2.006 -0.26613252 -0.00001476 -0.00016446 0.00000000 VJTU 3 Mu3.0001 In3.004 -0.46672350 -0.00004569 -0.00008345 0.00000000 VJTU 3 Mu3.0002 In3.004 -0.45274400 0.00180660 0.00219791 0.00000397 VJTU 3 Mu3.0003 In3.004 -0.44292770 -0.01264496 -0.01543867 0.00019522 VJTU 3 Mu3.0004 In3.004 -0.41428102 -0.00063030 -0.00083169 0.00000052 VJTU 3 Mu3.0005 In3.004 -0.40655900 0.00448203 0.00560648 0.00002513 VJTU 3 Mu3.0006 In3.004 -0.39576952 0.00073453 0.00102488 0.00000075 VJTU 3 Mu3.0007 In3.004 -0.37981747 -0.00057314 -0.00060578 0.00000035 VJTU 3 Mu3.0008 In3.004 -0.37000116 0.00303082 0.00376777 0.00001142 VJTU 3 Mu3.0009 In3.004 -0.34332704 0.00003444 0.00003670 0.00000000 VJTU 3 Mu3.0010 In3.004 -0.33363246 -0.00094551 -0.00114273 0.00000108 VJTU 3 Mu3.0011 In3.004 -0.13845265 0.00398341 0.00196411 0.00000782 VJTU 3 Mu3.0012 In3.004 -0.12863634 0.00118651 0.00068227 0.00000081 VJTU 3 Mu3.0013 In3.004 -0.09226764 0.00163665 0.00055738 0.00000091 VJTU 3 Mu3.0001 In3.005 -0.55311171 0.00019642 0.00020840 0.00000004 VJTU 3 Mu3.0002 In3.005 -0.53913222 0.00066141 0.00089213 0.00000059 VJTU 3 Mu3.0003 In3.005 -0.52931591 -0.00051073 -0.00063150 0.00000032 VJTU 3 Mu3.0004 In3.005 -0.50066924 -0.00138003 -0.00161204 0.00000222 VJTU 3 Mu3.0005 In3.005 -0.49294721 -0.00137761 -0.00152005 0.00000209 VJTU 3 Mu3.0006 In3.005 -0.48215773 0.00106322 0.00111278 0.00000118 VJTU 3 Mu3.0007 In3.005 -0.46620568 -0.00904542 -0.01082649 0.00009793 VJTU 3 Mu3.0008 In3.005 -0.45638937 0.04815182 0.05791196 0.00278857 VJTU 3 Mu3.0009 In3.005 -0.42971526 0.00027642 0.00036212 0.00000010 VJTU 3 Mu3.0010 In3.005 -0.42002067 -0.01569052 -0.01901181 0.00029831 VJTU 3 Mu3.0011 In3.005 -0.22484086 -0.00210259 -0.00150026 0.00000315 VJTU 3 Mu3.0012 In3.005 -0.21502455 0.01557881 0.01491358 0.00023234 VJTU 3 Mu3.0013 In3.005 -0.17865586 0.01295282 0.00330083 0.00004276 VJTU 3 Mu3.0001 In3.006 -0.56242289 -0.00027831 -0.00036330 0.00000010 VJTU 3 Mu3.0002 In3.006 -0.54844339 0.00016529 0.00016473 0.00000003 VJTU 3 Mu3.0003 In3.006 -0.53862708 -0.00206530 -0.00243012 0.00000502 VJTU 3 Mu3.0004 In3.006 -0.50998041 0.00126858 0.00149645 0.00000190 VJTU 3 Mu3.0005 In3.006 -0.50225838 0.00253964 0.00304789 0.00000774 VJTU 3 Mu3.0006 In3.006 -0.49146890 -0.00127673 -0.00151482 0.00000193 VJTU 3 Mu3.0007 In3.006 -0.47551685 0.00814383 0.00990175 0.00008064 VJTU 3 Mu3.0008 In3.006 -0.46570055 -0.04299488 -0.05238074 0.00225210 VJTU 3 Mu3.0009 In3.006 -0.43902643 -0.00020922 -0.00024738 0.00000005 VJTU 3 Mu3.0010 In3.006 -0.42933185 0.01398356 0.01718749 0.00024034 VJTU 3 Mu3.0011 In3.006 -0.23415204 0.00137594 -0.00005314 -0.00000007 VJTU 3 Mu3.0012 In3.006 -0.22433573 -0.00345927 -0.00095543 0.00000331 VJTU 3 Mu3.0013 In3.006 -0.18796703 -0.01428606 -0.00548810 0.00007840 VJTU 3 Mu3.0001 In3.007 -0.59254012 -0.00004151 -0.00011136 0.00000000 VJTU 3 Mu3.0002 In3.007 -0.57856062 0.00431680 0.00497973 0.00002150 VJTU 3 Mu3.0003 In3.007 -0.56874431 -0.03008256 -0.03507812 0.00105524 VJTU 3 Mu3.0004 In3.007 -0.54009764 -0.00063458 -0.00077145 0.00000049 VJTU 3 Mu3.0005 In3.007 -0.53237561 0.00936215 0.01131135 0.00010590 VJTU 3 Mu3.0006 In3.007 -0.52158613 0.00099912 0.00136450 0.00000136 VJTU 3 Mu3.0007 In3.007 -0.50563408 -0.00078380 -0.00089768 0.00000070 VJTU 3 Mu3.0008 In3.007 -0.49581778 -0.00022870 -0.00014189 0.00000003 VJTU 3 Mu3.0009 In3.007 -0.46914366 0.00004742 0.00002216 0.00000000 VJTU 3 Mu3.0010 In3.007 -0.45944908 0.00000998 -0.00000352 0.00000000 VJTU 3 Mu3.0011 In3.007 -0.26426927 0.00993187 0.00651622 0.00006472 VJTU 3 Mu3.0012 In3.007 -0.25445296 0.00071872 -0.00003949 -0.00000003 VJTU 3 Mu3.0013 In3.007 -0.21808426 0.00134009 0.00135541 0.00000182 VJTU 4 Mu4.0001 In4.002 -0.58188737 0.00031728 0.00035951 0.00000011 VJTU 4 Mu4.0002 In4.002 -0.52502234 0.00195597 0.00256468 0.00000502 VJTU 4 Mu4.0003 In4.002 -0.51520604 -0.00993850 -0.01274672 0.00012668 VJTU 4 Mu4.0004 In4.002 -0.51093339 0.00010590 0.00005666 0.00000001 VJTU 4 Mu4.0005 In4.002 -0.50896083 -0.00058294 -0.00066297 0.00000039 VJTU 4 Mu4.0006 In4.002 -0.47883734 0.00371632 0.00469050 0.00001743 VJTU 4 Mu4.0007 In4.002 -0.47257987 -0.00164456 -0.00194583 0.00000320 VJTU 4 Mu4.0008 In4.002 -0.46276356 0.01382349 0.01606189 0.00022203 VJTU 4 Mu4.0009 In4.002 -0.43800685 0.00014265 0.00016358 0.00000002 VJTU 4 Mu4.0010 In4.002 -0.42639486 -0.00449230 -0.00529536 0.00002379 VJTU 4 Mu4.0011 In4.002 -0.26759602 -0.00002999 0.00087233 -0.00000003 VJTU 4 Mu4.0012 In4.002 -0.19664203 0.00036344 -0.00155005 -0.00000056 VJTU 4 Mu4.0001 In4.003 -0.59219411 0.00201403 0.00230832 0.00000465 VJTU 4 Mu4.0002 In4.003 -0.53532908 0.00258369 0.00321942 0.00000832 VJTU 4 Mu4.0003 In4.003 -0.52551278 -0.00494971 -0.00622080 0.00003079 VJTU 4 Mu4.0004 In4.003 -0.52124013 0.00160320 0.00185158 0.00000297 VJTU 4 Mu4.0005 In4.003 -0.51926757 -0.00177139 -0.00206368 0.00000366 VJTU 4 Mu4.0006 In4.003 -0.48914407 0.00342236 0.00415729 0.00001423 VJTU 4 Mu4.0007 In4.003 -0.48288661 -0.00586524 -0.00713125 0.00004183 VJTU 4 Mu4.0008 In4.003 -0.47307030 0.05473265 0.06653757 0.00364178 VJTU 4 Mu4.0009 In4.003 -0.44831359 0.00045465 0.00068818 0.00000031 VJTU 4 Mu4.0010 In4.003 -0.43670160 -0.01771369 -0.02189695 0.00038788 VJTU 4 Mu4.0011 In4.003 -0.27790275 -0.00177975 -0.00356332 0.00000634 VJTU 4 Mu4.0012 In4.003 -0.20694877 0.00243631 -0.00709282 -0.00001728 VJTIM 1 Mu1.0001 In1.007 In1.006 -0.15813523 0.00230872 0.00166833 0.00000385 VJTIM 1 Mu1.0002 In1.007 In1.006 -0.14588533 0.00022839 0.00017363 0.00000004 VJTIM 1 Mu1.0003 In1.007 In1.006 -0.13617848 -0.00158378 -0.00091254 0.00000145 VJTIM 1 Mu1.0004 In1.007 In1.006 -0.13574640 -0.00031448 -0.00025354 0.00000008 VJTIM 1 Mu1.0005 In1.007 In1.006 -0.09980979 -0.00221247 -0.00137321 0.00000304 VJTIM 1 Mu1.0006 In1.007 In1.006 -0.08999348 -0.00003713 -0.00005611 0.00000000 VJTIM 1 Mu1.0001 In1.008 In1.006 -0.24450744 -0.00012140 -0.00011363 0.00000001 VJTIM 1 Mu1.0002 In1.008 In1.006 -0.23225754 0.00002247 0.00000508 0.00000000 VJTIM 1 Mu1.0003 In1.008 In1.006 -0.22255069 0.00004630 0.00005392 0.00000000 VJTIM 1 Mu1.0004 In1.008 In1.006 -0.22211861 0.00016245 0.00012768 0.00000002 VJTIM 1 Mu1.0005 In1.008 In1.006 -0.18618199 0.00012862 0.00012529 0.00000002 VJTIM 1 Mu1.0006 In1.008 In1.006 -0.17636569 -0.00004116 -0.00001898 0.00000000 VJTIM 1 Mu1.0001 In1.008 In1.007 -0.30356700 -0.00001974 -0.00006044 0.00000000 VJTIM 1 Mu1.0002 In1.008 In1.007 -0.29131710 0.00016844 0.00016740 0.00000003 VJTIM 1 Mu1.0003 In1.008 In1.007 -0.28161025 -0.00034022 -0.00041873 0.00000014 VJTIM 1 Mu1.0004 In1.008 In1.007 -0.28117817 -0.00000804 -0.00008585 0.00000000 VJTIM 1 Mu1.0005 In1.008 In1.007 -0.24524155 -0.00036496 -0.00048690 0.00000018 VJTIM 1 Mu1.0006 In1.008 In1.007 -0.23542524 0.00019793 0.00012827 0.00000003 VJTIM 1 Mu1.0001 In1.009 In1.005 0.29271108 0.00003596 -0.00006895 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.006 -0.27349073 0.00216777 0.00210885 0.00000457 VJTIM 1 Mu1.0002 In1.009 In1.006 -0.26124084 -0.00009669 -0.00007350 0.00000001 VJTIM 1 Mu1.0003 In1.009 In1.006 -0.25153399 0.00050237 0.00000451 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.006 -0.25110191 0.00075465 0.00080720 0.00000061 VJTIM 1 Mu1.0005 In1.009 In1.006 -0.21516529 -0.00172805 -0.00161577 0.00000279 VJTIM 1 Mu1.0006 In1.009 In1.006 -0.20534898 -0.00021708 -0.00026895 0.00000006 VJTIM 1 Mu1.0001 In1.009 In1.007 -0.33255029 -0.00000004 0.00010400 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.007 -0.32030039 -0.00012228 -0.00003804 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.007 -0.31059355 -0.00015795 -0.00009094 0.00000001 VJTIM 1 Mu1.0004 In1.009 In1.007 -0.31016146 0.00074329 0.00077702 0.00000058 VJTIM 1 Mu1.0005 In1.009 In1.007 -0.27422485 0.00049229 0.00010479 0.00000005 VJTIM 1 Mu1.0006 In1.009 In1.007 -0.26440854 -0.00330707 -0.00142697 0.00000472 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.41892250 -0.00044667 -0.00041223 0.00000018 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.40667260 0.00004683 0.00004348 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 -0.39696576 -0.00029810 -0.00028236 0.00000008 VJTIM 1 Mu1.0004 In1.009 In1.008 -0.39653367 -0.00034118 -0.00040312 0.00000014 VJTIM 1 Mu1.0005 In1.009 In1.008 -0.36059706 0.00019829 0.00024049 0.00000005 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.35078075 0.00015703 0.00010504 0.00000002 VJTIM 1 Mu1.0001 In1.010 In1.004 0.26136007 -0.00026314 0.00029138 -0.00000008 VJTIM 1 Mu1.0002 In1.010 In1.004 0.27360997 0.00003110 -0.00004349 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.004 0.28331681 0.00044112 -0.00078599 -0.00000035 VJTIM 1 Mu1.0004 In1.010 In1.004 0.28374890 0.00044144 -0.00040925 -0.00000018 VJTIM 1 Mu1.0001 In1.010 In1.005 0.24389858 0.00002150 -0.00003609 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.005 0.25614848 0.00001645 -0.00004424 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.005 0.26585533 -0.00011957 0.00018291 -0.00000002 VJTIM 1 Mu1.0004 In1.010 In1.005 0.26628741 -0.00068872 0.00069311 -0.00000048 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.32230323 -0.00145958 -0.00135287 0.00000197 VJTIM 1 Mu1.0002 In1.010 In1.006 -0.31005334 -0.00004811 -0.00002719 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.006 -0.30034649 0.00168349 0.00096468 0.00000162 VJTIM 1 Mu1.0004 In1.010 In1.006 -0.29991441 0.00124503 0.00129631 0.00000161 VJTIM 1 Mu1.0005 In1.010 In1.006 -0.26397779 0.00022625 0.00053228 0.00000012 VJTIM 1 Mu1.0006 In1.010 In1.006 -0.25416148 0.00007953 0.00008735 0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.007 -0.38136279 -0.00029264 -0.00020806 0.00000006 VJTIM 1 Mu1.0002 In1.010 In1.007 -0.36911289 -0.00009812 -0.00003944 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.007 -0.35940604 -0.00005988 -0.00000809 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.007 -0.35897396 0.00118587 0.00125386 0.00000149 VJTIM 1 Mu1.0005 In1.010 In1.007 -0.32303735 0.00065633 0.00032317 0.00000021 VJTIM 1 Mu1.0006 In1.010 In1.007 -0.31322104 -0.00311661 -0.00140511 0.00000438 VJTIM 1 Mu1.0001 In1.010 In1.008 -0.46773500 0.00040547 0.00037356 0.00000015 VJTIM 1 Mu1.0002 In1.010 In1.008 -0.45548510 0.00000438 -0.00002564 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.008 -0.44577825 -0.00009475 -0.00014305 0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.008 -0.44534617 -0.00057594 -0.00057681 0.00000033 VJTIM 1 Mu1.0005 In1.010 In1.008 -0.40940956 -0.00006821 -0.00009084 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.008 -0.39959325 0.00015628 0.00004247 0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.49671829 0.00000072 0.00012574 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.48446840 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0.00000002 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.47161349 0.00293702 0.00295928 0.00000869 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.43567688 0.00007466 0.00009980 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.42586057 -0.00012480 -0.00015043 0.00000002 VJTIM 1 Mu1.0001 In2.006 In2.002 0.20770781 0.00001450 -0.00001305 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.002 0.21995771 -0.00005199 0.00006106 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.002 0.22966455 0.00009188 -0.00008413 -0.00000001 VJTIM 1 Mu1.0004 In2.006 In2.002 0.23009664 0.00089896 -0.00084223 -0.00000076 VJTIM 1 Mu1.0005 In2.006 In2.002 0.26603325 -0.00002908 0.00002608 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.002 0.27584956 0.00005286 -0.00005618 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.41810506 0.00000617 0.00000756 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.40585517 0.00040516 0.00043927 0.00000018 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.39614832 -0.00002033 -0.00003238 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.39571624 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In2.006 In2.005 -0.51574905 -0.00001332 -0.00001838 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.50593275 0.00001935 0.00002426 0.00000000 VJTIM 1 Mu1.0001 In3.005 In3.004 -0.37545923 0.00226400 0.00278146 0.00000630 VJTIM 1 Mu1.0002 In3.005 In3.004 -0.36320933 0.00009183 0.00011942 0.00000001 VJTIM 1 Mu1.0003 In3.005 In3.004 -0.35350248 -0.00023680 -0.00045051 0.00000011 VJTIM 1 Mu1.0004 In3.005 In3.004 -0.35307040 -0.00007578 -0.00009242 0.00000001 VJTIM 1 Mu1.0005 In3.005 In3.004 -0.31713378 -0.00091941 -0.00137483 0.00000126 VJTIM 1 Mu1.0006 In3.005 In3.004 -0.30731747 -0.00007570 -0.00011168 0.00000001 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.38477040 -0.00205766 -0.00248742 0.00000512 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.37252050 0.00007115 0.00004846 0.00000000 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.36281366 0.00043615 0.00059882 0.00000026 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.36238157 0.00011027 0.00012223 0.00000001 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.32644496 0.00096143 0.00137158 0.00000132 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.31662865 0.00022787 0.00028634 0.00000007 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.47115861 -0.00064862 -0.00077700 0.00000050 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.45890872 -0.00023578 -0.00023498 0.00000006 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.44920187 -0.00022084 -0.00006091 0.00000001 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.44876979 0.00004744 0.00007551 0.00000000 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.41283317 0.00036254 0.00039820 0.00000014 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.40301686 -0.00152183 -0.00113153 0.00000172 VJTIM 1 Mu1.0001 In3.007 In3.004 -0.41488763 -0.00030666 -0.00037597 0.00000012 VJTIM 1 Mu1.0002 In3.007 In3.004 -0.40263773 -0.00001173 -0.00007324 0.00000000 VJTIM 1 Mu1.0003 In3.007 In3.004 -0.39293089 0.00003882 0.00007738 0.00000000 VJTIM 1 Mu1.0004 In3.007 In3.004 -0.39249880 -0.00000539 -0.00002500 0.00000000 VJTIM 1 Mu1.0005 In3.007 In3.004 -0.35656219 0.00015181 0.00020847 0.00000003 VJTIM 1 Mu1.0006 In3.007 In3.004 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1 Mu1.0001 In4.003 In4.002 -0.48681996 -0.00012661 -0.00014615 0.00000002 VJTIM 1 Mu1.0002 In4.003 In4.002 -0.47457006 -0.00097157 -0.00099044 0.00000096 VJTIM 1 Mu1.0003 In4.003 In4.002 -0.46486322 -0.00024825 -0.00021641 0.00000005 VJTIM 1 Mu1.0004 In4.003 In4.002 -0.46443114 0.00162352 0.00173010 0.00000281 VJTIM 1 Mu1.0005 In4.003 In4.002 -0.42849452 -0.00019917 -0.00023116 0.00000005 VJTIM 1 Mu1.0006 In4.003 In4.002 -0.41867821 -0.00028785 -0.00031039 0.00000009 VJTIM 2 Mu2.0001 In2.002 In1.008 0.26480266 0.00014903 -0.00015298 -0.00000002 VJTIM 2 Mu2.0002 In2.002 In1.008 0.29301719 -0.00011152 0.00016289 -0.00000002 VJTIM 2 Mu2.0001 In2.002 In1.009 0.23581937 -0.00002328 0.00001014 0.00000000 VJTIM 2 Mu2.0002 In2.002 In1.009 0.26403389 -0.00017656 0.00017017 -0.00000003 VJTIM 2 Mu2.0003 In2.002 In1.009 0.27385020 -0.00011692 0.00026630 -0.00000003 VJTIM 2 Mu2.0004 In2.002 In1.009 0.28826184 0.00014293 -0.00017038 -0.00000002 VJTIM 2 Mu2.0001 In2.002 In1.010 0.18700687 0.00010182 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VJTIM 2 Mu2.0009 In2.003 In1.007 -0.14925647 -0.00356922 -0.00260565 0.00000930 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.12928448 -0.00391702 -0.00298428 0.00001169 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.36101021 -0.00037770 -0.00031203 0.00000012 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.33279568 0.00032756 0.00043855 0.00000014 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.32297937 0.00007600 0.00010701 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.30856773 0.00006824 0.00010514 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.28807116 0.00008080 -0.00000806 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.28661068 -0.00000879 0.00000118 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.26184170 0.00030528 0.00043034 0.00000013 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.25202539 0.00026656 0.00030104 0.00000008 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.23562868 0.00019538 0.00019032 0.00000004 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.21565669 0.00020330 0.00021248 0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.38999350 -0.00078052 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In1.010 -0.38636353 0.00004010 0.00002444 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.010 -0.36586695 0.00194763 0.00193475 0.00000377 VJTIM 2 Mu2.0006 In2.003 In1.010 -0.36440647 0.00031129 0.00073955 0.00000023 VJTIM 2 Mu2.0007 In2.003 In1.010 -0.33963749 -0.00059543 -0.00044209 0.00000026 VJTIM 2 Mu2.0008 In2.003 In1.010 -0.32982119 0.00367208 0.00187315 0.00000688 VJTIM 2 Mu2.0009 In2.003 In1.010 -0.31342448 0.00213804 0.00215453 0.00000461 VJTIM 2 Mu2.0010 In2.003 In1.010 -0.29345249 0.00028285 0.00107302 0.00000030 VJTIM 2 Mu2.0001 In2.004 In1.004 0.25914048 -0.00014917 0.00017484 -0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.004 0.28735501 0.00039383 -0.00043869 -0.00000017 VJTIM 2 Mu2.0003 In2.004 In1.004 0.29717132 0.00002328 -0.00002820 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24167900 -0.00006250 0.00007455 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.005 0.26989352 0.00007978 -0.00006726 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.005 0.27970983 -0.00014351 0.00014792 -0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.005 0.29412147 -0.00000086 -0.00003534 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.32452282 -0.00163717 -0.00165711 0.00000271 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.29630829 0.00071471 0.00083931 0.00000060 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.28649198 0.00005549 0.00009632 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.27208034 0.00211794 0.00203084 0.00000430 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.25158377 -0.00114251 -0.00121951 0.00000139 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.25012328 -0.00016719 -0.00015353 0.00000003 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.22535431 -0.00173938 -0.00180662 0.00000314 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.21553800 -0.00003764 -0.00013211 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.19914129 0.00023486 0.00023135 0.00000005 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.17916930 0.00011894 0.00011762 0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.38358237 0.00094341 0.00097706 0.00000092 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.35536785 -0.00040024 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In1.008 -0.39701553 0.00029099 0.00036222 0.00000011 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.39555505 -0.00007915 -0.00007655 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.37078607 0.00014266 0.00020699 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.36096977 0.00002992 0.00005359 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.34457306 0.00019552 0.00019272 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.32460107 0.00020089 0.00022751 0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.49893788 0.00009564 0.00012586 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.47072335 -0.00010342 -0.00019356 0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.46090704 -0.00020503 0.00006813 -0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.44649540 -0.00028788 -0.00024307 0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.42599883 0.00146614 0.00152174 0.00000223 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.42453835 0.00114966 0.00113349 0.00000130 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.39976937 0.00024451 0.00042468 0.00000010 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.38995306 0.00082687 -0.00026249 -0.00000022 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.37355635 -0.00358745 -0.00373992 0.00001342 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.35358436 -0.00359464 -0.00371395 0.00001335 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.54775038 0.00005593 0.00009704 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.51953585 0.00035155 0.00021431 0.00000008 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.50971954 -0.00107729 -0.00055657 0.00000060 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.49530790 0.00011417 0.00010827 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.47481133 -0.00004519 -0.00008129 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.47335084 0.00006793 -0.00024919 -0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.44858187 -0.00054204 -0.00037043 0.00000020 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.43876556 0.00320286 0.00155135 0.00000497 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.42236885 0.00194729 0.00198566 0.00000387 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.40239686 0.00051552 0.00132263 0.00000068 VJTIM 2 Mu2.0001 In2.005 In1.004 0.21211542 0.00031588 -0.00029079 -0.00000009 VJTIM 2 Mu2.0002 In2.005 In1.004 0.24032995 -0.00046591 0.00050089 -0.00000023 VJTIM 2 Mu2.0003 In2.005 In1.004 0.25014626 0.00007309 -0.00006546 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.004 0.26455790 0.00021834 -0.00022121 -0.00000005 VJTIM 2 Mu2.0005 In2.005 In1.004 0.28505447 0.00131529 -0.00141281 -0.00000186 VJTIM 2 Mu2.0006 In2.005 In1.004 0.28651496 0.00019812 -0.00023279 -0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19465394 0.00020911 -0.00019512 -0.00000004 VJTIM 2 Mu2.0002 In2.005 In1.005 0.22286846 -0.00010328 0.00009724 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.005 0.23268477 0.00047547 -0.00045579 -0.00000022 VJTIM 2 Mu2.0004 In2.005 In1.005 0.24709641 -0.00010166 0.00007227 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.005 0.26759299 0.00169488 -0.00188558 -0.00000320 VJTIM 2 Mu2.0006 In2.005 In1.005 0.26905347 0.00085245 -0.00098026 -0.00000084 VJTIM 2 Mu2.0007 In2.005 In1.005 0.29382245 -0.00004558 0.00004785 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.37154788 0.00259792 0.00260457 0.00000677 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.34333335 -0.00161481 -0.00196396 0.00000317 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.33351704 -0.00012258 -0.00021608 0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.31910540 0.00139158 0.00135281 0.00000188 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.29860883 0.00177135 0.00186550 0.00000330 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.29714834 0.00017339 0.00018632 0.00000003 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.27237937 -0.00050252 -0.00056389 0.00000028 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.26256306 -0.00008215 -0.00010201 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.24616635 -0.00002668 -0.00002187 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.22619436 0.00001898 0.00002707 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.43060743 -0.00141188 -0.00143956 0.00000203 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.40239291 0.00068547 0.00071258 0.00000049 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.39257660 -0.00206466 -0.00165828 0.00000342 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.37816496 -0.00012542 -0.00017161 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.35766838 -0.00540438 -0.00575511 0.00003110 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.35620790 -0.00336300 -0.00415607 0.00001398 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.33143893 0.00024093 0.00025245 0.00000006 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.32162262 -0.00063102 -0.00049400 0.00000031 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.30522591 -0.00211584 -0.00212508 0.00000450 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.28525392 -0.00080094 -0.00099450 0.00000080 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.51697964 -0.00015405 -0.00016329 0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.48876512 0.00004363 0.00015711 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.47894881 0.00003278 0.00007388 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.46453717 -0.00039433 -0.00035486 0.00000014 VJTIM 2 Mu2.0005 In2.005 In1.008 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Mu2.0008 In2.005 In1.009 -0.43697812 0.00002646 -0.00025564 -0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.42058141 -0.00195156 -0.00192819 0.00000376 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.40060942 -0.00103255 -0.00109504 0.00000113 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59477544 0.00000089 0.00000400 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.56656091 -0.00047545 -0.00034302 0.00000016 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.55674460 0.00253667 0.00123195 0.00000313 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.54233296 0.00008489 0.00008368 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.52183639 0.00027256 0.00016687 0.00000005 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.52037591 0.00032607 0.00096156 0.00000031 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.49560693 -0.00016944 -0.00015536 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.48579062 0.00080233 0.00042525 0.00000034 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.46939391 0.00104145 0.00095138 0.00000099 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.44942192 0.00029329 0.00048258 0.00000014 VJTIM 2 Mu2.0001 In2.006 In1.004 0.17906831 0.00011187 -0.00008852 -0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.004 0.20728283 0.00003973 -0.00004357 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.21709914 0.00000014 0.00000799 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.004 0.23151078 -0.00003440 0.00003196 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.004 0.25200736 0.00132981 -0.00131789 -0.00000175 VJTIM 2 Mu2.0006 In2.006 In1.004 0.25346784 -0.00012212 0.00011335 -0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.004 0.27823682 0.00000755 -0.00000683 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.004 0.28805312 -0.00005431 0.00005582 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16160682 0.00014172 -0.00009798 -0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.005 0.18982135 -0.00005477 0.00003885 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.19963765 -0.00006475 0.00005340 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.005 0.21404930 -0.00000544 0.00000541 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.005 0.23454587 0.00026051 -0.00022767 -0.00000006 VJTIM 2 Mu2.0006 In2.006 In1.005 0.23600635 -0.00012278 0.00012602 -0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.005 0.26077533 0.00000569 -0.00000099 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.005 0.27059164 0.00007413 -0.00007565 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.005 0.28698835 -0.00001403 0.00001520 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.40459499 0.00003748 0.00005456 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.37638047 0.00014738 0.00018948 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.36656416 0.00005077 0.00004302 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.35215252 -0.00008372 -0.00008249 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.33165594 0.00232740 0.00252564 0.00000588 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.33019546 0.00006069 0.00003536 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.30542648 -0.00001486 -0.00001628 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.29561018 0.00007351 0.00006061 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.006 -0.27921347 -0.00015604 -0.00016836 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.006 -0.25924148 -0.00002274 0.00000163 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.46365455 -0.00170273 -0.00170380 0.00000290 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.43544002 -0.00005415 -0.00005329 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.42562372 0.00020643 0.00017001 0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.41121207 0.00013074 0.00013240 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.39071550 -0.00105480 -0.00115419 0.00000122 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.38925502 0.00029184 0.00039161 0.00000011 VJTIM 2 Mu2.0007 In2.006 In1.007 -0.36448604 -0.00002546 -0.00002655 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 -0.35466973 0.00005195 0.00004208 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.007 -0.33827302 0.00017083 0.00017166 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.007 -0.31830103 -0.00004072 -0.00004347 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.55002676 -0.00002288 -0.00002602 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.52181223 -0.00001219 -0.00002879 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.51199593 -0.00006074 -0.00001564 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.49758428 0.00003568 0.00003397 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.47708771 -0.00081005 -0.00087830 0.00000071 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.47562723 0.00006046 0.00004734 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.45085825 -0.00001043 -0.00001136 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 -0.44104194 0.00005907 0.00006129 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.008 -0.42464523 0.00013523 0.00016232 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.008 -0.40467324 0.00001569 0.00001964 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.57901005 0.00007014 0.00006038 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.55079553 -0.00001267 -0.00004102 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.54097922 -0.00008158 -0.00000303 0.00000000 VJTIM 2 Mu2.0004 In2.006 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0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.52865404 -0.00000400 -0.00000385 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.51883774 0.00001129 -0.00001035 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.50244103 -0.00000604 0.00000159 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.48246904 -0.00001045 -0.00000416 0.00000000 VJTIM 2 Mu2.0001 In4.002 In3.004 -0.43428847 0.00028915 0.00036478 0.00000011 VJTIM 2 Mu2.0002 In4.002 In3.004 -0.40607394 -0.00001350 -0.00003160 0.00000000 VJTIM 2 Mu2.0003 In4.002 In3.004 -0.39625763 -0.00001119 -0.00002508 0.00000000 VJTIM 2 Mu2.0004 In4.002 In3.004 -0.38184599 -0.00059173 -0.00074367 0.00000044 VJTIM 2 Mu2.0005 In4.002 In3.004 -0.36134942 -0.00008102 -0.00010718 0.00000001 VJTIM 2 Mu2.0006 In4.002 In3.004 -0.35988894 -0.00016649 -0.00019457 0.00000003 VJTIM 2 Mu2.0007 In4.002 In3.004 -0.33511996 0.00015548 0.00026355 0.00000004 VJTIM 2 Mu2.0008 In4.002 In3.004 -0.32530365 0.00017443 0.00022384 0.00000004 VJTIM 2 Mu2.0009 In4.002 In3.004 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0.00009472 VJTIM 2 Mu2.0010 In4.003 In3.005 -0.38562991 0.00761095 0.00911061 0.00006934 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.54029460 0.00012621 0.00010995 0.00000001 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.51208007 0.00033264 0.00028177 0.00000009 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.50226376 -0.00027125 -0.00031346 0.00000009 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.48785212 -0.00068107 -0.00080183 0.00000055 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.46735555 0.00059257 0.00063920 0.00000038 VJTIM 2 Mu2.0006 In4.003 In3.006 -0.46589506 -0.00132615 -0.00133924 0.00000178 VJTIM 2 Mu2.0007 In4.003 In3.006 -0.44112609 0.00157167 0.00176554 0.00000277 VJTIM 2 Mu2.0008 In4.003 In3.006 -0.43130978 -0.00255385 -0.00293797 0.00000750 VJTIM 2 Mu2.0009 In4.003 In3.006 -0.41491307 -0.00826955 -0.00990072 0.00008187 VJTIM 2 Mu2.0010 In4.003 In3.006 -0.39494108 -0.00853821 -0.01010235 0.00008626 VJTIM 2 Mu2.0001 In4.003 In3.007 -0.57041182 0.00022816 0.00019189 0.00000004 VJTIM 2 Mu2.0002 In4.003 In3.007 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0.00182517 0.00190159 0.00000347 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.20077685 0.00000762 0.00012888 0.00000000 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.17411531 -0.00103863 -0.00090866 0.00000094 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.16440815 0.00123768 0.00106694 0.00000132 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.38388398 -0.00000170 -0.00002890 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.36990442 -0.00011144 -0.00013260 0.00000001 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.36008811 -0.00003422 -0.00004304 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.008 -0.33144150 -0.00008710 -0.00008898 0.00000001 VJTIM 3 Mu3.0005 In3.004 In1.008 -0.32371941 -0.00003290 -0.00003568 0.00000000 VJTIM 3 Mu3.0006 In3.004 In1.008 -0.31292999 -0.00002384 -0.00000175 0.00000000 VJTIM 3 Mu3.0007 In3.004 In1.008 -0.29696537 -0.00006314 -0.00007663 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.008 -0.28714906 -0.00007522 -0.00008404 0.00000001 VJTIM 3 Mu3.0009 In3.004 In1.008 -0.26048752 0.00046459 0.00049802 0.00000023 VJTIM 3 Mu3.0010 In3.004 In1.008 -0.25078036 0.00060705 0.00066219 0.00000040 VJTIM 3 Mu3.0001 In3.004 In1.009 -0.41286727 -0.00002995 0.00000789 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.009 -0.39888771 -0.00002978 -0.00010487 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.009 -0.38907140 -0.00039564 0.00004030 -0.00000002 VJTIM 3 Mu3.0004 In3.004 In1.009 -0.36042480 0.00005619 0.00006563 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.009 -0.35270270 0.00146171 0.00154200 0.00000225 VJTIM 3 Mu3.0006 In3.004 In1.009 -0.34191329 -0.00052981 -0.00062668 0.00000033 VJTIM 3 Mu3.0007 In3.004 In1.009 -0.32594866 0.00079729 0.00101327 0.00000081 VJTIM 3 Mu3.0008 In3.004 In1.009 -0.31613235 0.00019004 0.00014690 0.00000003 VJTIM 3 Mu3.0009 In3.004 In1.009 -0.28947081 0.00000068 0.00001852 0.00000000 VJTIM 3 Mu3.0010 In3.004 In1.009 -0.27976365 0.00006230 0.00010900 0.00000001 VJTIM 3 Mu3.0001 In3.004 In1.010 -0.46167977 0.00005216 0.00005837 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.010 -0.44770021 0.00021849 0.00014325 0.00000003 VJTIM 3 Mu3.0003 In3.004 In1.010 -0.43788390 -0.00133849 -0.00072870 0.00000098 VJTIM 3 Mu3.0004 In3.004 In1.010 -0.40923729 0.00003599 0.00006309 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.010 -0.40151520 0.00016533 -0.00013941 -0.00000002 VJTIM 3 Mu3.0006 In3.004 In1.010 -0.39072579 -0.00080131 -0.00088888 0.00000071 VJTIM 3 Mu3.0007 In3.004 In1.010 -0.37476116 -0.00025870 -0.00032625 0.00000008 VJTIM 3 Mu3.0008 In3.004 In1.010 -0.36494485 0.00015945 -0.00001985 0.00000000 VJTIM 3 Mu3.0009 In3.004 In1.010 -0.33828331 -0.00021317 -0.00025445 0.00000005 VJTIM 3 Mu3.0010 In3.004 In1.010 -0.32857615 0.00025594 0.00035569 0.00000009 VJTIM 3 Mu3.0001 In3.005 In1.004 0.25882288 0.00014673 -0.00013008 -0.00000002 VJTIM 3 Mu3.0002 In3.005 In1.004 0.27280244 -0.00004326 0.00003687 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.004 0.28261874 -0.00022308 0.00031014 -0.00000007 VJTIM 3 Mu3.0001 In3.005 In1.005 0.24136139 0.00010079 -0.00008351 -0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.005 0.25534095 0.00004616 -0.00004692 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.005 0.26515726 0.00005484 -0.00005990 0.00000000 VJTIM 3 Mu3.0004 In3.005 In1.005 0.29380387 0.00003191 -0.00003298 0.00000000 VJTIM 3 Mu3.0001 In3.005 In1.006 -0.32484042 -0.00000725 0.00003531 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.006 -0.31086086 0.00015999 0.00021385 0.00000003 VJTIM 3 Mu3.0003 In3.005 In1.006 -0.30104456 -0.00075063 -0.00128930 0.00000097 VJTIM 3 Mu3.0004 In3.005 In1.006 -0.27239795 -0.00025375 -0.00027729 0.00000007 VJTIM 3 Mu3.0005 In3.005 In1.006 -0.26467586 -0.00524566 -0.00556663 0.00002920 VJTIM 3 Mu3.0006 In3.005 In1.006 -0.25388644 0.00071261 0.00071265 0.00000051 VJTIM 3 Mu3.0007 In3.005 In1.006 -0.23792181 -0.00483448 -0.00521491 0.00002521 VJTIM 3 Mu3.0008 In3.005 In1.006 -0.22810551 -0.00044769 -0.00063450 0.00000028 VJTIM 3 Mu3.0009 In3.005 In1.006 -0.20144396 0.00155412 0.00151751 0.00000236 VJTIM 3 Mu3.0010 In3.005 In1.006 -0.19173681 -0.00302558 -0.00291188 0.00000881 VJTIM 3 Mu3.0001 In3.005 In1.007 -0.38389998 0.00003000 -0.00000217 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.007 -0.36992042 0.00111750 0.00117852 0.00000132 VJTIM 3 Mu3.0003 In3.005 In1.007 -0.36010411 0.00037674 0.00043188 0.00000016 VJTIM 3 Mu3.0004 In3.005 In1.007 -0.33145750 0.00008195 0.00005719 0.00000000 VJTIM 3 Mu3.0005 In3.005 In1.007 -0.32373541 0.00240343 0.00256011 0.00000615 VJTIM 3 Mu3.0006 In3.005 In1.007 -0.31294600 0.00020848 0.00020484 0.00000004 VJTIM 3 Mu3.0007 In3.005 In1.007 -0.29698137 0.00168139 0.00147749 0.00000248 VJTIM 3 Mu3.0008 In3.005 In1.007 -0.28716506 -0.00334612 -0.00148605 0.00000497 VJTIM 3 Mu3.0009 In3.005 In1.007 -0.26050352 0.00143692 0.00157932 0.00000227 VJTIM 3 Mu3.0010 In3.005 In1.007 -0.25079636 0.00454492 0.00457602 0.00002080 VJTIM 3 Mu3.0001 In3.005 In1.008 -0.47027219 -0.00008026 -0.00006632 0.00000001 VJTIM 3 Mu3.0002 In3.005 In1.008 -0.45629263 -0.00005503 -0.00004700 0.00000000 VJTIM 3 Mu3.0003 In3.005 In1.008 -0.44647632 0.00043728 0.00048780 0.00000021 VJTIM 3 Mu3.0004 In3.005 In1.008 -0.41782971 0.00010843 0.00012833 0.00000001 VJTIM 3 Mu3.0005 In3.005 In1.008 -0.41010762 0.00052337 0.00062455 0.00000033 VJTIM 3 Mu3.0006 In3.005 In1.008 -0.39931821 -0.00008675 -0.00017612 0.00000002 VJTIM 3 Mu3.0007 In3.005 In1.008 -0.38335358 0.00111040 0.00147253 0.00000164 VJTIM 3 Mu3.0008 In3.005 In1.008 -0.37353727 0.00016532 0.00018669 0.00000003 VJTIM 3 Mu3.0009 In3.005 In1.008 -0.34687573 -0.00070922 -0.00083036 0.00000059 VJTIM 3 Mu3.0010 In3.005 In1.008 -0.33716857 0.00108843 0.00131011 0.00000143 VJTIM 3 Mu3.0001 In3.005 In1.009 -0.49925549 0.00001362 0.00000994 0.00000000 VJTIM 3 Mu3.0002 In3.005 In1.009 -0.48527593 -0.00012867 -0.00013431 0.00000002 VJTIM 3 Mu3.0003 In3.005 In1.009 -0.47545962 0.00011000 0.00019147 0.00000002 VJTIM 3 Mu3.0004 In3.005 In1.009 -0.44681301 -0.00004908 0.00001797 0.00000000 VJTIM 3 Mu3.0005 In3.005 In1.009 -0.43909092 0.00017609 0.00027625 0.00000005 VJTIM 3 Mu3.0006 In3.005 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0.00088816 0.00109957 0.00000098 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.37992404 0.00016536 0.00021112 0.00000003 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.35515475 -0.00074593 -0.00091027 0.00000068 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.34355534 -0.00069776 -0.00081592 0.00000057 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.52803108 -0.00010978 -0.00010574 0.00000001 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.47116611 -0.00066314 -0.00079779 0.00000053 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.46134981 -0.00064745 -0.00021943 0.00000014 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.45707710 0.00007956 0.00006367 0.00000001 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.45509203 -0.00079470 -0.00083901 0.00000067 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.42498111 0.00199014 0.00210164 0.00000418 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.41872364 0.00003087 0.00013528 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.009 -0.40890733 0.00069073 0.00029045 0.00000020 VJTIM 4 Mu4.0009 In4.002 In1.009 -0.38413805 0.00070098 0.00077329 0.00000054 VJTIM 4 Mu4.0010 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0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.004 0.28642182 -0.00001725 0.00001944 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.004 0.29069453 -0.00021123 0.00026690 -0.00000006 VJTIM 4 Mu4.0005 In4.003 In1.004 0.29267959 -0.00021758 0.00021856 -0.00000005 VJTIM 4 Mu4.0001 In4.003 In1.005 0.20227906 0.00001068 -0.00000709 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.005 0.25914402 0.00000563 -0.00000265 0.00000000 VJTIM 4 Mu4.0003 In4.003 In1.005 0.26896033 -0.00008254 0.00007821 -0.00000001 VJTIM 4 Mu4.0004 In4.003 In1.005 0.27323304 -0.00010334 0.00016061 -0.00000002 VJTIM 4 Mu4.0005 In4.003 In1.005 0.27521811 -0.00018057 0.00020047 -0.00000004 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.36392276 -0.00085918 -0.00081089 0.00000070 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.30705779 -0.00016546 -0.00022005 0.00000004 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.29724148 -0.00006558 -0.00004660 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.29296877 -0.00449071 -0.00444549 0.00001996 VJTIM 4 Mu4.0005 In4.003 In1.006 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0.00003119 -0.00004884 0.00000000 AIVX 2 Mu2.0003 In2.006 Se1.014 0.28937559 -0.00015378 0.00024823 -0.00000004 AIVX 2 Mu2.0004 In2.006 Se1.014 0.28938401 -0.00001269 0.00006640 0.00000000 AIVX 2 Mu2.0001 In2.006 Se1.015 0.26933125 0.00026909 -0.00045901 -0.00000012 AIVX 2 Mu2.0002 In2.006 Se1.015 0.26933967 0.00035046 -0.00051161 -0.00000018 AIVX 2 Mu2.0001 In2.006 Se1.016 0.28142615 -0.00003576 0.00000320 0.00000000 AIVX 2 Mu2.0002 In2.006 Se1.016 0.28143457 -0.00001201 0.00003971 0.00000000 AIVX 2 Mu2.0001 In4.003 Se3.011 0.29911240 -0.00006180 0.00009408 -0.00000001 AIVX 2 Mu2.0002 In4.003 Se3.011 0.29912083 0.00007478 -0.00015529 -0.00000001 AIVX 3 Mu3.0001 In3.007 Se1.014 0.29123884 -0.00004733 0.00004183 0.00000000 AIVX 3 Mu3.0002 In3.007 Se1.014 0.29124726 -0.00046628 0.00054384 -0.00000025 AIVX 3 Mu3.0004 In3.004 Se1.024 0.67084756 -0.04812496 0.05251458 -0.00252726 AIVX 3 Mu3.0004 In3.005 Se1.025 0.65464772 0.02621548 -0.02929903 -0.00076809 AIVX 3 Mu3.0004 In4.002 Se2.016 0.64659244 0.03318276 -0.03701209 -0.00122816 AIVX 3 Mu3.0001 In1.010 Se3.011 0.29600740 0.00003558 -0.00000922 0.00000000 AIVX 3 Mu3.0002 In1.010 Se3.011 0.29601583 0.00000447 0.00001540 0.00000000 AIVX 3 Mu3.0004 In1.006 Se3.018 0.77896918 -0.03510260 0.03543413 -0.00124383 AIVX 3 Mu3.0004 In1.008 Se3.018 0.63353742 -0.03592984 0.04023635 -0.00144569 AIVX 3 Mu3.0004 In1.009 Se3.020 0.67033871 0.02382753 -0.02603453 -0.00062034 AIVX 3 Mu3.0004 In1.006 Se3.024 1.04629333 -0.04009860 0.03331652 -0.00133595 AIVX 3 Mu3.0004 In2.004 Se4.011 0.67072508 -0.02304821 0.02503304 -0.00057697 AIVX 4 Mu4.0001 In4.002 Se1.014 0.28791209 -0.00000449 0.00002568 0.00000000 AIVX 4 Mu4.0002 In4.002 Se1.014 0.28792051 -0.00011039 0.00014161 -0.00000002 AIVX 4 Mu4.0001 In4.003 Se1.014 0.27760535 0.00010770 -0.00016192 -0.00000002 AIVX 4 Mu4.0002 In4.003 Se1.014 0.27761377 -0.00001218 0.00001439 0.00000000 AIVX 4 Mu4.0001 In3.007 Se2.009 0.28828071 0.00010166 -0.00014583 -0.00000001 AIVX 4 Mu4.0002 In3.007 Se2.009 0.28828913 0.00010787 -0.00011914 -0.00000001 AIVX 4 Mu4.0001 In2.005 Se3.011 0.26283684 0.00007441 -0.00010215 -0.00000001 AIVX 4 Mu4.0002 In2.005 Se3.011 0.26284527 0.00012991 -0.00015280 -0.00000002 AIVX 4 Mu4.0001 In2.006 Se3.011 0.22978973 -0.00001872 0.00002592 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.011 0.22979815 0.00000149 -0.00000339 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.012 0.27210021 -0.00004630 0.00005660 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.012 0.27210863 0.00000989 -0.00002400 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.25133798 -0.00015162 0.00019175 -0.00000003 VJAIP 1 Mu1.0001 Se1.015 In1.010 In1.010 0.28373611 0.00001469 -0.00001232 0.00000000 VJAIP 1 Mu1.0001 Se1.016 In1.010 In1.010 0.29583101 0.00003016 -0.00003599 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.25584139 -0.00011181 0.00014490 -0.00000002 VJAIP 1 Mu1.0001 Se1.015 In2.005 In2.005 0.28823952 -0.00004299 0.00005021 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.26981933 0.00003317 -0.00004085 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.22279427 -0.00003770 0.00004305 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.29573332 -0.00056130 0.00073293 -0.00000041 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.25519241 0.00018338 -0.00023079 -0.00000004 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.26728731 0.00002006 -0.00002546 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.18974716 -0.00010673 0.00011859 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.26268621 0.00009347 -0.00011782 -0.00000001 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.22214529 -0.00000750 0.00000885 0.00000000 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.29508434 0.00016853 -0.00022577 -0.00000004 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.23424019 0.00005672 -0.00007131 0.00000000 VJAIP 1 Mu1.0001 Se1.017 In2.006 In2.006 0.28747923 -0.00019722 0.00026363 -0.00000005 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.005 0.29559293 -0.00006686 0.00008445 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.006 0.28628175 -0.00004560 0.00006492 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.25616452 0.00018814 -0.00017413 -0.00000003 VJAIP 1 Mu1.0001 Se1.015 In3.007 In3.007 0.28856266 0.00003871 -0.00004997 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In4.003 In4.003 0.29974207 0.00001350 0.00000380 0.00000000 VJAIP 1 Mu1.0001 Se2.009 In2.005 In1.010 0.28605381 0.00017344 -0.00021325 -0.00000004 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.25300670 0.00015970 -0.00019058 -0.00000003 VJAIP 1 Mu1.0001 Se3.011 In3.006 In1.010 0.29105031 0.00016129 -0.00021290 -0.00000003 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.26093308 0.00004652 -0.00005785 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.005 0.29528030 0.00012835 -0.00017163 -0.00000002 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.26223319 -0.00001319 0.00001681 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.005 0.28497356 0.00000868 -0.00000257 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.25192645 -0.00000366 0.00000465 0.00000000 VJAIP 1 Mu1.0001 Se3.012 In4.003 In2.006 0.29423693 -0.00001815 0.00002497 0.00000000 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.27226835 0.00001109 -0.00001209 0.00000000 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27503238 0.00029261 -0.00036842 -0.00000011 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29079777 0.00019660 -0.00027135 -0.00000005 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24198527 0.00022126 -0.00025731 -0.00000006 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29442774 0.00050996 -0.00071125 -0.00000036 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27438340 -0.00129785 0.00165724 -0.00000215 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28647830 -0.00016653 0.00020368 -0.00000003 VJAIP 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29939600 0.00022916 -0.00030270 -0.00000007 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27670110 -0.00126937 0.00161630 -0.00000205 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.24365399 -0.00167347 0.00199251 -0.00000333 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.29609646 0.00000192 0.00003028 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29100878 -0.00083457 0.00107851 -0.00000090 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28169761 0.00002323 -0.00004591 0.00000000 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28462749 0.00005617 -0.00010300 -0.00000001 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25158038 0.00008144 -0.00009700 -0.00000001 VJAIP 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29389085 -0.00093746 0.00119963 -0.00000112 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.29629099 0.00012336 -0.00017288 -0.00000002 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.29759110 0.00000105 0.00000064 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.28728436 0.00001097 -0.00001456 0.00000000 VJAIP 3 Mu3.0002 Se1.014 In4.003 In2.006 0.29710066 0.00002685 -0.00003835 0.00000000 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.29795971 -0.00025038 0.00029021 -0.00000007 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.27251585 -0.00000474 0.00000338 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.28233216 0.00000171 -0.00000020 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.23946874 0.00010270 -0.00012108 -0.00000001 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.24928504 0.00002014 -0.00002481 0.00000000 VJAIP 3 Mu3.0003 Se3.011 In2.006 In2.006 0.28565374 -0.00001870 0.00002216 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.28177921 -0.00004147 0.00005060 0.00000000 VJAIP 3 Mu3.0002 Se3.012 In2.006 In2.006 0.29159552 -0.00000023 0.00000263 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26950173 0.00001430 -0.00001632 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29323767 0.00023834 -0.00031119 -0.00000007 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26019055 0.00000807 -0.00001331 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29258869 -0.00010007 0.00014775 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26312044 0.00000283 0.00002036 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29551857 0.00000491 -0.00000375 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23007332 -0.00001314 0.00001317 0.00000000 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26247146 -0.00016852 0.00025071 -0.00000004 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27456636 0.00005526 -0.00007356 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29296424 0.00013509 -0.00017829 -0.00000002 VJAIP 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28265751 -0.00018092 0.00024457 -0.00000004 VJAIP 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29333286 -0.00001160 0.00002363 0.00000000 VJAIP 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29463296 -0.00019604 0.00026727 -0.00000005 VJAIP 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28432622 0.00009222 -0.00013058 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.26788900 -0.00008156 0.00011397 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28365438 0.00001019 -0.00001706 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23484188 0.00001851 -0.00002687 0.00000000 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.27715236 -0.00001074 0.00001441 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29225261 -0.00047886 0.00066497 -0.00000032 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27922426 -0.00004786 0.00007041 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.24617715 0.00001211 -0.00001837 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.26981933 0.00001945 -0.00002455 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.22279427 -0.00000536 0.00000525 0.00000000 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.29573332 -0.00008900 0.00010717 -0.00000001 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.25519241 0.00026790 -0.00032665 -0.00000009 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.26728731 -0.00000680 0.00000947 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In3.007 In3.005 0.29559293 -0.00001973 0.00002144 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In3.007 In3.006 0.28628175 -0.00000247 0.00000422 0.00000000 VJAIM 1 Mu1.0001 Se2.009 In2.005 In1.010 0.28605381 0.00007203 -0.00008090 -0.00000001 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.25300670 0.00029174 -0.00033773 -0.00000010 VJAIM 1 Mu1.0001 Se3.011 In3.006 In1.010 0.29105031 -0.00001657 0.00002494 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.26093308 0.00004142 -0.00005085 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.005 0.29528030 0.00016050 -0.00019996 -0.00000003 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.26223319 -0.00001590 0.00001903 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.005 0.28497356 0.00012967 -0.00016284 -0.00000002 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.25192645 -0.00001111 0.00001348 0.00000000 VJAIM 1 Mu1.0001 Se3.012 In4.003 In2.006 0.29423693 0.00001321 -0.00001699 0.00000000 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.27226835 0.00003076 -0.00004115 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.27503238 -0.00003709 0.00004176 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.009 0.29079777 -0.00024414 0.00032275 -0.00000008 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.24198527 -0.00023329 0.00027290 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.29442774 0.00010446 -0.00012888 -0.00000001 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.27438340 -0.00059244 0.00075228 -0.00000045 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.28647830 0.00030199 -0.00037078 -0.00000011 VJAIM 2 Mu2.0001 Se1.014 In4.003 In3.007 0.29939600 -0.00010878 0.00014239 -0.00000002 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.27670110 -0.00059375 0.00074789 -0.00000044 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29100878 -0.00122672 0.00155649 -0.00000191 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.28169761 0.00002284 -0.00003684 0.00000000 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.28462749 -0.00007932 0.00008018 -0.00000001 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.25158038 0.00012464 -0.00014806 -0.00000002 VJAIM 2 Mu2.0001 Se3.012 In3.007 In2.006 0.29389085 -0.00139768 0.00175086 -0.00000245 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.29629099 -0.00008882 0.00007654 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.29759110 0.00001499 -0.00002041 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.28728436 -0.00000332 0.00000406 0.00000000 VJAIM 3 Mu3.0002 Se1.014 In4.003 In2.006 0.29710066 -0.00002715 0.00003686 0.00000000 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.29795971 0.00038311 -0.00044916 -0.00000017 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.27251585 -0.00000142 0.00000183 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.28233216 0.00000089 -0.00000212 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.26950173 0.00005651 -0.00007720 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.005 0.29323767 -0.00006605 0.00009558 -0.00000001 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.26019055 0.00000734 -0.00000886 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.006 In2.006 0.29258869 0.00026720 -0.00036435 -0.00000010 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.26312044 0.00023985 -0.00025837 -0.00000006 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.005 0.29551857 0.00004177 -0.00006125 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.23007332 -0.00003155 0.00003393 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.26247146 0.00023451 -0.00035229 -0.00000008 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.27456636 0.00003415 -0.00003852 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In4.002 In1.010 0.29296424 -0.00014881 0.00020101 -0.00000003 VJAIM 4 Mu4.0001 Se1.014 In4.003 In1.010 0.28265751 0.00001624 -0.00002298 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In3.007 In1.010 0.29333286 0.00000989 -0.00000902 0.00000000 VJAIM 4 Mu4.0001 Se2.009 In4.002 In2.006 0.29463296 0.00007648 -0.00011126 -0.00000001 VJAIM 4 Mu4.0001 Se2.009 In4.003 In2.006 0.28432622 -0.00016680 0.00023572 -0.00000004 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.26788900 0.00001067 -0.00000738 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.28365438 -0.00000695 0.00001039 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.23484188 -0.00000063 0.00000207 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.27715236 -0.00001971 0.00002779 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In4.003 In3.007 0.29225261 0.00022520 -0.00029229 -0.00000007 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.27922426 0.00002162 -0.00003071 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9919 1.9916 1.9899 1.9891 1.9869 1.9852 1.9841 1.9817 1.9756 1 FE 1s 0.5832 -0.1027 -0.0439 -0.0415 0.0805 -0.0138 -0.0107 -0.1152 0.0033 -0.1131 2 FE 1s 1.0300 -0.1947 -0.0828 -0.0754 0.1460 -0.0244 -0.0191 -0.2104 0.0061 -0.2300 3 FE 1s 0.6675 -0.1299 -0.0581 -0.0679 0.1423 -0.0192 -0.0208 -0.2285 0.0043 -0.1644 4 FE 1s 0.0713 0.1566 0.0617 0.0331 -0.0589 0.0019 0.0014 0.0506 -0.0040 0.2269 5 FE 1s -0.0118 -0.0180 -0.0057 0.0036 -0.0108 0.0011 0.0032 0.0141 0.0018 -0.0579 6 FE 1s 0.0063 -0.0072 -0.0015 0.0062 -0.0174 0.0010 0.0037 0.0438 -0.0002 0.0054 7 FE 2px 0.0001 -0.0311 0.0704 0.0972 0.0464 -0.0251 -0.0798 0.0095 -0.0180 -0.0007 8 FE 2px 0.0005 -0.2049 0.4629 0.6443 0.3064 -0.1660 -0.5357 0.0633 -0.1226 -0.0042 9 FE 2px 0.0001 -0.1097 0.2508 0.3196 0.1516 -0.0808 -0.3117 0.0344 -0.0480 -0.0026 10 FE 2px -0.0003 -0.0233 0.0637 0.0202 0.0198 -0.0239 0.1137 -0.0057 0.0301 0.0000 11 FE 2px 0.0006 -0.0175 0.0406 0.1039 0.0635 -0.0371 0.2737 -0.0138 -0.0434 0.0021 12 FE 2pz 0.0001 -0.0514 -0.0064 0.0513 -0.1105 0.0060 0.0006 -0.0799 0.0013 0.0383 13 FE 2pz 0.0010 -0.3362 -0.0409 0.3393 -0.7300 0.0392 0.0034 -0.5363 0.0087 0.2623 14 FE 2pz -0.0068 -0.1842 -0.0252 0.1723 -0.3677 0.0199 -0.0017 -0.3224 0.0050 0.1176 15 FE 2pz 0.0183 -0.0871 -0.0247 0.0345 -0.1033 0.0060 0.0223 0.2554 -0.0021 -0.0782 16 FE 2pz 0.0256 -0.0042 0.0034 0.0279 -0.0735 0.0038 0.0144 0.1640 -0.0019 0.0190 17 FE 3d0 0.0058 0.0083 0.0027 -0.0033 0.0049 -0.0041 -0.0011 0.0010 -0.0011 0.0475 18 FE 3d0 0.0062 0.0084 0.0031 0.0006 -0.0030 -0.0008 0.0006 0.0189 -0.0007 0.0328 19 FE 3d0 0.0048 0.0038 0.0030 0.0084 -0.0209 0.0017 0.0029 0.0192 0.0013 -0.0020 20 FE 3d1+ -0.0115 0.0213 -0.0454 -0.0684 -0.0727 -0.6811 0.0403 -0.0027 0.0987 0.0036 21 FE 3d1+ -0.0029 0.0083 -0.0227 0.0094 -0.0072 -0.2519 0.0776 -0.0056 0.0128 0.0008 22 FE 3d1+ 0.0001 -0.0115 0.0267 0.0655 0.0404 -0.0292 0.1789 -0.0094 -0.0347 0.0015 23 FE 3d2+ -0.0166 0.0145 -0.0108 -0.1928 -0.1473 -0.9549 -0.0775 0.0028 0.1551 -0.0028 24 FE 3d2+ -0.0053 0.0049 -0.0036 -0.0869 -0.0615 -0.3224 -0.0635 0.0018 0.0284 -0.0025 25 FE 3d2+ -0.0008 0.0097 -0.0208 -0.0792 -0.0477 0.0133 -0.2012 0.0101 0.0370 -0.0028 26 FE 4f0 -0.0003 0.0004 0.0005 0.0011 -0.0006 0.0000 0.0009 -0.0016 -0.0001 0.0003 27 FE 4f1+ -0.0001 -0.0004 0.0025 0.0006 0.0023 0.0008 -0.0005 0.0003 0.0004 -0.0004 28 FE 4f2+ 0.0001 0.0003 -0.0015 0.0009 -0.0005 0.0007 -0.0016 0.0008 0.0031 0.0001 29 FE 4f3+ 0.0001 0.0007 0.0011 0.0011 -0.0001 -0.0002 -0.0006 -0.0011 -0.0001 0.0009 30 H1 1s 0.0006 0.0278 0.0740 -0.0487 -0.0629 0.0186 -0.0130 -0.0082 -0.0108 -0.1252 31 H1 1s 0.0008 -0.0140 0.0152 0.0344 -0.0030 -0.0022 0.0955 0.0297 -0.0102 -0.0509 32 H2 1s 0.0012 0.1070 -0.0148 0.1064 -0.0484 -0.0119 0.0191 -0.0123 0.0130 -0.2653 33 H2 1s 0.0007 -0.0081 -0.0188 -0.0095 -0.0613 0.0064 -0.0839 0.0756 0.0116 -0.1121 34 O1 1s -0.0314 -0.1224 -0.3648 0.1574 0.1327 -0.0291 -0.0250 0.0557 0.0287 0.0013 35 O1 1s 0.0366 0.1327 0.4416 -0.1556 -0.1340 0.0190 0.1113 -0.0659 -0.0718 0.0077 36 O1 2px -0.0154 -0.0046 -0.0216 -0.0248 -0.0664 0.0117 -0.0308 0.0061 -0.0140 -0.2575 37 O1 2px -0.0156 0.0015 -0.0423 -0.0267 -0.0486 0.0149 -0.0689 -0.0127 -0.0083 -0.2033 38 O1 2px 0.0003 0.0283 -0.0097 -0.0580 -0.0322 0.0205 -0.1349 -0.0223 0.0053 -0.0112 39 O23 1s -0.0650 -0.5199 0.1065 -0.2893 0.0780 0.0183 0.0295 0.0966 -0.0285 -0.0019 40 O23 1s 0.0753 0.6086 -0.1437 0.3076 -0.1058 -0.0074 -0.1174 -0.1027 0.0697 0.0248 41 O23 2px 0.0137 -0.0033 0.0506 -0.0203 0.0510 0.0317 -0.0333 0.0006 0.7042 0.2760 42 O23 2px 0.0138 0.0062 0.0268 -0.0225 0.0209 0.0110 -0.0722 0.0233 0.5942 0.2189 43 O23 2px -0.0017 -0.0032 -0.0457 -0.1241 -0.0763 0.0373 -0.3205 0.0461 0.1541 0.0100 44 O23 2py 0.0281 0.0412 -0.0491 -0.0805 0.0422 -0.0148 -0.0327 -0.0173 -0.4277 0.4690 45 O23 2py 0.0282 0.0436 -0.0533 -0.0542 0.0149 0.0048 -0.0452 0.0228 -0.3566 0.3713 46 O23 2py -0.0003 -0.0365 -0.0107 0.0019 -0.0012 0.0031 0.0369 0.0473 -0.0818 0.0215 47 N1 1s 0.0214 -0.0171 0.0160 0.0629 -0.0403 -0.0099 0.1114 0.1307 -0.0109 0.0064 48 N1 2px -0.0459 0.0422 -0.0376 -0.1508 0.0912 0.0105 -0.2727 -0.3146 0.0257 -0.0121 49 N1 2px -0.0379 0.0543 -0.0754 -0.1894 0.0325 0.0555 -0.4258 -0.2483 0.0376 -0.0051 50 N1 2py -0.0789 0.0743 -0.0688 -0.2610 0.1587 0.0563 -0.4894 -0.5435 0.0432 -0.0209 51 N1 2py -0.0658 0.0689 -0.0674 -0.2546 0.1051 0.0386 -0.4964 -0.4419 0.0414 -0.0081 52 N1 2pz -0.0635 0.0594 -0.0577 -0.2148 0.1227 0.0328 -0.4010 -0.4343 0.0308 -0.0190 53 N1 2pz -0.0781 0.0778 -0.0602 -0.2448 0.1677 0.0418 -0.4463 -0.5370 0.0514 -0.0020 54 N2 1s 0.0104 0.0015 -0.0150 -0.0267 -0.0556 0.0153 -0.0932 0.0728 0.0098 0.0018 55 N2 2px 0.0444 0.0070 -0.0761 -0.1331 -0.2659 0.0798 -0.4733 0.3521 0.0449 0.0051 56 N2 2px 0.0365 0.0179 -0.0957 -0.1770 -0.2608 0.0823 -0.5708 0.2981 0.0505 -0.0035 57 N2 2pz -0.0308 -0.0066 0.0555 0.0981 0.1880 -0.0507 0.3408 -0.2442 -0.0272 -0.0044 58 N2 2pz -0.0381 -0.0006 0.0614 0.0995 0.2202 -0.0641 0.3707 -0.2982 -0.0476 0.0042 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9734 1.0019 1.0016 0.0224 0.0218 0.0180 0.0151 0.0146 0.0123 0.0098 1 FE 1s 0.0018 0.0020 0.0001 0.0039 0.2141 -0.0072 0.0683 0.0078 0.1756 -0.0151 2 FE 1s 0.0038 0.0038 0.0003 0.0088 0.5919 -0.0198 0.1852 0.0268 0.5598 -0.0524 3 FE 1s 0.0022 0.0057 0.0000 0.0082 0.1264 -0.0043 0.0634 -0.0103 -0.0846 0.0189 4 FE 1s -0.0030 -0.0635 0.0014 -0.0344 -1.7107 0.0520 -0.6675 -0.0912 -1.9263 0.1738 5 FE 1s 0.0011 0.0114 0.0000 0.0050 0.4142 -0.0112 0.1377 0.0417 0.7435 -0.0857 6 FE 1s 0.0000 0.0031 -0.0002 0.0000 -0.0055 0.0002 0.0069 -0.0042 -0.0689 0.0100 7 FE 2px 0.0208 -0.0001 -0.0021 0.0151 0.0003 0.0171 0.0008 0.0431 -0.0009 0.0408 8 FE 2px 0.1431 -0.0007 -0.0153 0.1219 0.0024 0.1421 0.0066 0.3612 -0.0070 0.3598 9 FE 2px 0.0588 0.0005 0.0121 -0.0448 0.0008 -0.0426 -0.0027 -0.1909 0.0014 -0.2174 10 FE 2px -0.0526 -0.0007 -0.0089 -0.1430 -0.0118 -0.2947 -0.0136 -0.5547 0.0134 -0.4673 11 FE 2px 0.0141 -0.0039 -0.0726 0.0213 -0.0002 0.0593 0.0039 0.1078 -0.0059 -0.2254 12 FE 2pz -0.0014 -0.0017 0.0001 -0.0008 -0.0257 0.0010 -0.0168 0.0035 0.0502 -0.0074 13 FE 2pz -0.0092 -0.0126 0.0006 -0.0063 -0.2112 0.0086 -0.1411 0.0289 0.4232 -0.0639 14 FE 2pz -0.0043 -0.0038 0.0000 -0.0004 0.0152 -0.0020 0.0602 -0.0174 -0.2567 0.0390 15 FE 2pz 0.0012 0.0316 -0.0013 0.0153 0.4181 -0.0125 0.2656 -0.0371 -0.4848 0.0927 16 FE 2pz 0.0000 -0.0149 0.0007 0.0017 0.0069 -0.0012 -0.0360 0.0085 0.1603 -0.0244 17 FE 3d0 -0.0018 -1.2157 0.0615 0.0048 0.1870 -0.0011 0.4064 -0.0328 -0.5577 -0.0429 18 FE 3d0 -0.0009 -0.3709 0.0200 -0.0031 -0.1571 -0.0020 -0.5246 0.0422 0.7815 0.0697 19 FE 3d0 0.0007 -0.0279 0.0018 -0.0028 -0.0731 -0.0007 -0.2095 0.0323 0.3126 0.0103 20 FE 3d1+ 0.0947 0.0554 1.0414 -0.3662 0.0158 0.1590 0.0133 0.2971 -0.0185 -0.5726 21 FE 3d1+ 0.0523 0.0150 0.2887 0.4614 -0.0272 -0.3217 -0.0268 -0.5575 0.0341 1.1173 22 FE 3d1+ 0.0378 -0.0048 -0.0926 0.1646 0.0008 0.0848 0.0010 -0.0195 0.0027 0.0153 23 FE 3d2+ -0.1015 -0.0344 -0.7260 -0.4579 0.0148 0.0535 0.0097 0.4938 -0.0206 0.2177 24 FE 3d2+ -0.0485 -0.0086 -0.1985 0.6091 -0.0179 -0.0612 -0.0147 -0.8488 0.0366 -0.3830 25 FE 3d2+ -0.0629 0.0059 0.1195 0.1267 -0.0102 -0.1688 -0.0116 -0.3486 0.0148 0.0123 26 FE 4f0 0.0002 0.0019 -0.0003 0.0007 0.0104 0.0001 0.0148 0.0000 -0.0244 -0.0001 27 FE 4f1+ -0.0030 0.0000 0.0002 -0.0100 -0.0011 0.0008 -0.0007 0.0025 0.0023 -0.0225 28 FE 4f2+ 0.0029 0.0000 -0.0010 -0.0131 0.0014 -0.0030 0.0009 -0.0068 -0.0031 0.0100 29 FE 4f3+ 0.0000 0.0002 0.0000 -0.0017 0.0026 -0.0016 -0.0001 -0.0062 -0.0110 -0.0042 30 H1 1s 0.2008 -0.0212 -0.0330 -0.0528 0.0440 0.3207 -0.2696 -0.0768 -0.0035 -0.0598 31 H1 1s 0.0918 -0.0079 -0.0600 -0.0449 0.1760 0.4015 -0.1830 -0.0627 0.0087 -0.0733 32 H2 1s -0.1907 -0.0371 0.0360 0.0540 0.0543 -0.3282 -0.5276 0.0985 -0.0218 0.0320 33 H2 1s -0.0885 -0.0063 0.0608 0.0547 0.3068 -0.4172 -0.3562 0.0787 0.0097 0.0497 34 O1 1s 0.0385 -0.0105 -0.0640 -0.0986 -0.2013 0.1646 -0.2918 -0.2971 -0.1286 -0.5036 35 O1 1s -0.0813 0.0336 0.0966 0.0830 0.0263 -0.1272 0.0982 0.0716 -0.0832 -0.0051 36 O1 2px 0.4087 -0.0336 -0.0771 -0.0807 -0.4392 -0.6403 0.2953 0.0933 0.1444 -0.2935 37 O1 2px 0.3361 -0.0423 -0.0824 0.0208 0.0058 0.1589 -0.1241 -0.0017 -0.0808 0.0605 38 O1 2px 0.0524 -0.0162 0.0024 0.0089 -0.1030 0.0387 -0.0844 0.0464 -0.0708 0.1644 39 O23 1s -0.0390 -0.0108 0.0647 0.0763 -0.4163 -0.1384 -0.5590 0.3038 -0.2966 0.3972 40 O23 1s 0.0804 0.0515 -0.1007 -0.0793 0.0802 0.1306 0.1975 -0.0951 -0.1714 -0.0409 41 O23 2px 0.2562 0.0266 -0.0417 0.8154 0.3849 -0.2277 -0.2721 0.5407 -0.1838 -0.5250 42 O23 2px 0.2154 0.0359 -0.0379 -0.3744 0.0174 -0.0098 0.1124 -0.5242 0.1105 0.5096 43 O23 2px 0.0125 0.0214 0.0907 -0.0930 0.1139 -0.0858 0.0758 -0.3424 0.0916 0.4934 44 O23 2py 0.2991 0.0475 -0.0699 -0.5237 0.7124 -0.6657 -0.4995 -0.2034 -0.2586 -0.0334 45 O23 2py 0.2444 0.0623 -0.0803 0.2396 0.0071 0.1947 0.2247 0.2992 0.1249 -0.2603 46 O23 2py 0.0518 0.0263 -0.0524 0.0686 0.1913 0.0861 0.1577 0.2583 0.1077 -0.1328 47 N1 1s 0.0151 -0.0004 -0.0186 0.0151 0.0593 0.0068 0.0223 0.0485 0.1472 0.0007 48 N1 2px -0.0382 0.0043 0.0547 0.0127 -0.1304 -0.0379 -0.0473 -0.1632 -0.2728 0.0213 49 N1 2px -0.0371 -0.0032 0.1121 -0.0760 -0.1121 -0.0129 -0.0473 0.0816 -0.1324 0.3252 50 N1 2py -0.0638 0.0074 0.0972 -0.0922 -0.2209 -0.0206 -0.0775 -0.1035 -0.4807 0.0287 51 N1 2py -0.0762 -0.0081 0.1531 0.0225 -0.2033 -0.1384 -0.0914 -0.2076 -0.2176 0.2247 52 N1 2pz -0.0534 -0.0100 0.0808 -0.0214 -0.1839 -0.0290 -0.1056 -0.1317 -0.3405 0.0403 53 N1 2pz -0.0567 0.0197 0.1258 -0.0765 -0.2185 -0.0910 -0.0031 -0.1111 -0.3808 0.2279 54 N2 1s -0.0149 0.0013 0.0186 -0.0127 0.0296 -0.0107 0.0098 -0.0394 0.0763 -0.0229 55 N2 2px -0.0730 0.0047 0.1121 -0.0627 0.1280 -0.0535 0.0398 -0.1393 0.2865 -0.0345 56 N2 2px -0.0833 0.0189 0.1876 -0.0133 0.1065 -0.1344 0.0391 -0.1185 0.1351 0.2912 57 N2 2pz 0.0525 -0.0115 -0.0797 0.0138 -0.0903 0.0399 -0.0484 0.1138 -0.1782 0.0234 58 N2 2pz 0.0548 -0.0001 -0.1272 0.0686 -0.1042 0.1025 0.0062 0.0712 -0.1946 -0.1944 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0093 0.0073 0.0036 0.0035 0.0027 0.0026 0.0022 0.0021 0.0020 0.0020 1 FE 1s 0.0867 -0.0032 0.0176 -0.2304 -0.0871 -0.3453 -0.0020 -0.0226 -0.5028 -0.2717 2 FE 1s 0.2849 -0.0094 0.0663 -0.8777 -0.3581 -1.4334 -0.0160 -0.1024 -2.1855 -1.2028 3 FE 1s -0.0535 -0.0007 -0.0311 0.4538 0.2715 1.1380 0.0402 0.1116 2.0324 1.1937 4 FE 1s -1.3453 0.0197 -0.2721 3.2100 0.3606 1.2795 0.2711 0.0988 -1.4351 -0.7300 5 FE 1s 0.6836 -0.0070 0.1206 -1.4293 -0.1502 -0.5727 -0.1603 -0.0777 0.5792 0.1700 6 FE 1s -0.0842 0.0021 -0.0074 0.0849 0.0015 -0.0014 0.0008 -0.0020 -0.0921 -0.0412 7 FE 2px 0.0074 0.0780 -0.0265 -0.0020 0.1220 -0.0323 0.0112 -0.0194 -0.0045 0.0128 8 FE 2px 0.0654 0.7111 -0.2691 -0.0194 1.3319 -0.3548 0.1456 -0.2330 -0.0584 0.1585 9 FE 2px -0.0474 -0.5690 0.2808 0.0217 -1.6437 0.4356 -0.1927 0.3025 0.0721 -0.1928 10 FE 2px -0.0779 -0.9051 -0.5305 -0.0521 0.5042 -0.1767 0.5291 0.0342 0.1812 -0.4027 11 FE 2px -0.0224 0.0796 0.3519 0.0325 0.0787 -0.0111 -0.0082 -0.0690 -0.0164 0.0480 12 FE 2pz 0.0697 -0.0016 -0.0001 -0.0145 0.0324 0.1232 0.0123 0.0054 -0.0668 -0.0293 13 FE 2pz 0.6117 -0.0142 -0.0020 -0.1522 0.3534 1.3453 0.1431 0.0651 -0.7961 -0.3620 14 FE 2pz -0.4046 0.0075 0.0026 0.1830 -0.4407 -1.6758 -0.1980 -0.0914 1.0902 0.4710 15 FE 2pz -0.8143 0.0202 -0.0516 0.5692 0.0390 0.1310 0.1378 0.0519 -1.3636 -0.4691 16 FE 2pz 0.1997 -0.0063 0.0261 -0.3052 0.0629 0.3044 0.0642 0.0470 0.3937 0.2324 17 FE 3d0 0.4710 -0.0151 -0.0052 0.0339 0.0279 0.1039 -0.0008 0.0022 0.0374 0.0107 18 FE 3d0 -0.7591 0.0236 0.0083 -0.0525 -0.0509 -0.1844 0.0235 0.0044 -0.1395 -0.0383 19 FE 3d0 -0.0646 0.0146 0.0119 -0.1914 0.0550 0.0895 -0.2212 -0.1058 0.4466 -0.0214 20 FE 3d1+ -0.0559 0.2894 -0.0332 0.0039 -0.0952 0.0213 0.0354 0.0382 0.0232 -0.0588 21 FE 3d1+ 0.1046 -0.7363 -0.2335 -0.0324 0.3799 -0.0759 -0.1976 -0.1794 -0.1216 0.3086 22 FE 3d1+ 0.0070 0.1579 0.0962 0.0137 -0.2987 0.0927 -0.2078 -0.0120 -0.0933 0.1203 23 FE 3d2+ 0.0042 -0.4633 0.0692 0.0026 0.1458 -0.0384 0.0227 -0.0130 0.0032 -0.0007 24 FE 3d2+ 0.0000 1.1250 0.0042 0.0094 -0.4764 0.1203 -0.0170 0.0831 0.0215 -0.0709 25 FE 3d2+ -0.0040 -0.2705 -0.0145 -0.0099 0.3505 -0.1063 0.1514 -0.0006 0.0534 -0.1111 26 FE 4f0 0.0163 -0.0012 -0.0013 -0.0203 0.0021 -0.1071 -0.2869 -0.1234 -0.1273 -0.0895 27 FE 4f1+ 0.0028 -0.0068 -0.0160 -0.0021 -0.0862 0.0905 -0.1830 -1.1213 -0.2871 0.5891 28 FE 4f2+ -0.0036 0.0131 0.0275 0.0061 -0.1990 0.0079 1.0041 -0.6608 0.2829 -0.4908 29 FE 4f3+ -0.0050 -0.0102 0.0118 0.0079 -0.1229 -0.0564 0.8227 0.4532 -0.4216 0.9122 30 H1 1s 0.0535 -0.0945 -0.0530 0.0834 -0.1712 0.1328 -0.1631 -0.0810 0.0516 0.2302 31 H1 1s 0.0423 -0.0618 0.0243 -0.0393 -0.1991 0.0159 -0.1889 -0.1406 -0.1879 0.1761 32 H2 1s 0.1362 0.0906 0.0330 0.1665 0.2133 0.0680 0.1365 0.0839 0.3461 -0.0458 33 H2 1s 0.1174 0.0612 -0.0131 -0.1055 0.1586 -0.1785 0.1759 0.1352 -0.0623 -0.2362 34 O1 1s 0.2571 -0.2130 -0.3285 -0.1459 0.5362 -0.5917 -0.0237 -0.0584 -0.2074 0.1310 35 O1 1s 0.1376 -0.1405 -0.2782 -0.1774 0.5479 -0.5581 -0.1198 -0.0282 -0.3754 0.2846 36 O1 2px -0.0150 0.0508 -0.0748 -0.0343 -0.0124 -0.0807 -0.0951 -0.0606 -0.0537 0.1414 37 O1 2px -0.0666 0.2113 0.1699 0.0701 0.0428 0.0691 0.3344 0.2105 0.2197 -0.5358 38 O1 2px -0.0518 0.1490 -0.1104 0.1335 -0.0472 0.2869 0.0490 0.1521 0.1651 -0.0109 39 O23 1s 0.6736 0.1823 0.3668 -0.1910 -0.8988 -0.7025 0.0913 0.0817 -0.2889 -0.1653 40 O23 1s 0.2706 0.1140 0.3249 -0.2611 -0.9093 -0.6592 0.3472 0.1431 -0.4610 -0.2358 41 O23 2px -0.0804 -0.3767 -0.0333 0.0260 0.1542 0.0602 -0.0160 -0.0425 -0.0242 0.0253 42 O23 2px 0.1532 0.6882 0.0916 -0.0497 -0.3271 -0.0513 0.1061 0.1412 0.0574 -0.0673 43 O23 2px 0.1414 0.2715 -0.2100 -0.1713 -0.0952 -0.2669 -0.1207 0.0983 -0.1352 -0.0863 44 O23 2py -0.0144 0.2809 -0.0795 0.0502 -0.0124 0.1804 -0.1142 -0.0573 -0.0616 0.0730 45 O23 2py 0.0988 -0.1696 0.1661 -0.0992 0.0956 -0.2788 0.4519 0.2558 0.1829 -0.2606 46 O23 2py 0.1145 0.0146 0.0363 -0.2489 -0.2310 -0.4365 -0.0040 0.0267 -0.1798 -0.2261 47 N1 1s 0.1321 0.0236 -0.2185 0.2363 -0.0606 -0.0608 0.0003 0.0052 -0.0044 -0.0225 48 N1 2px -0.2030 -0.0647 0.3632 -0.3616 0.1473 0.0716 0.0077 -0.0304 -0.0270 0.0088 49 N1 2px -0.1424 -0.1047 -0.6651 0.7888 -0.1642 -0.0124 -0.0388 -0.0308 -0.3273 -0.1592 50 N1 2py -0.3556 -0.1554 0.6075 -0.6270 0.2140 0.1380 -0.0128 -0.0280 -0.0470 0.0256 51 N1 2py -0.2915 -0.5147 -1.0722 1.3647 -0.0068 -0.1037 0.0606 0.0337 -0.5148 -0.4328 52 N1 2pz -0.3806 -0.1088 0.4947 -0.5440 0.1700 0.1336 -0.0125 -0.0354 -0.1049 0.0112 53 N1 2pz -0.1635 -0.3605 -0.8988 1.2153 -0.0906 -0.2729 0.1482 0.0079 -0.6832 -0.3096 54 N2 1s 0.0630 -0.0339 0.1878 0.1425 0.0354 -0.0435 -0.0101 -0.0114 -0.0136 0.0058 55 N2 2px 0.1992 -0.2026 0.6132 0.4372 0.1823 -0.1449 -0.0230 -0.0459 -0.0111 0.0575 56 N2 2px 0.1859 -0.5006 -1.0517 -0.9355 -0.0876 0.0597 0.0758 0.0662 0.3635 0.1191 57 N2 2pz -0.1875 0.1381 -0.4241 -0.3249 -0.1075 0.1058 0.0306 0.0435 -0.0145 -0.0640 58 N2 2pz -0.0955 0.3471 0.7422 0.7095 -0.0081 -0.1285 -0.0267 0.0252 -0.3800 -0.0941 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0012 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 1 FE 1s -0.1381 -0.0097 0.3970 -0.0030 0.0062 -0.0453 -0.3116 0.0551 -0.0052 0.0062 2 FE 1s -0.6308 -0.0448 1.8623 -0.0104 0.0345 -0.2488 -1.7149 0.2678 -0.0325 0.0326 3 FE 1s 0.6993 0.0461 -1.9568 0.0058 -0.0511 0.3465 2.3656 -0.0770 0.0534 -0.0414 4 FE 1s -0.7687 0.0297 0.5687 0.0489 0.2041 -1.0750 -7.7732 1.6696 -0.2130 0.1586 5 FE 1s 0.0540 -0.0080 -0.2643 -0.0276 -0.0629 0.3214 2.5634 -1.7647 0.0771 -0.0587 6 FE 1s 0.0207 -0.0023 0.0246 -0.0012 -0.0040 0.0237 0.1395 0.0787 0.0007 -0.0002 7 FE 2px -0.0021 -0.0477 -0.0012 0.0069 0.0006 -0.0003 -0.0003 0.0003 0.0060 0.0036 8 FE 2px -0.0269 -0.6528 -0.0183 0.1758 0.0935 0.0113 -0.0018 0.0064 0.1456 0.2164 9 FE 2px 0.0338 0.9449 0.0287 -0.2949 -0.2064 0.0427 -0.0086 -0.0110 -0.2981 -0.4297 10 FE 2px 0.0888 -0.5995 -0.0580 2.0906 1.3454 -1.1099 0.2053 0.0254 0.0635 1.0764 11 FE 2px -0.0085 -0.1075 -0.0002 -0.2024 0.0694 -0.1730 0.0351 0.0065 -0.0681 1.2618 12 FE 2pz 0.0055 0.0009 -0.0153 -0.0009 0.0002 -0.0005 -0.0026 0.0051 -0.0003 -0.0003 13 FE 2pz 0.0636 0.0051 -0.2107 -0.0151 0.0002 0.0167 0.1111 -0.0780 -0.0017 0.0033 14 FE 2pz -0.1031 -0.0084 0.3396 0.0206 0.0013 -0.0362 -0.2265 0.0238 0.0004 -0.0055 15 FE 2pz 0.3358 0.0040 0.0768 -0.0238 -0.0621 0.3203 2.0840 1.0211 0.0631 -0.0348 16 FE 2pz -0.0782 0.0049 0.0793 0.0277 0.0392 -0.2552 -1.8400 0.2021 -0.0149 0.0197 17 FE 3d0 0.0048 -0.0046 0.1678 0.0013 -0.0027 0.0186 0.1200 0.1298 0.0000 -0.0027 18 FE 3d0 -0.0376 0.0148 -0.5236 -0.0039 0.0120 -0.0636 -0.4112 -0.4223 -0.0005 0.0113 19 FE 3d0 0.0342 -0.0335 0.6074 -0.0269 -0.0365 0.1549 1.1543 -0.2778 -0.0395 -0.0364 20 FE 3d1+ 0.0130 -0.0291 -0.0076 0.3132 0.0474 -0.0089 0.0034 -0.0008 -0.0760 -0.1317 21 FE 3d1+ -0.0671 -0.0531 0.0255 -1.4792 -0.3417 0.2586 -0.0524 0.0036 0.5343 0.5567 22 FE 3d1+ -0.0383 -0.5303 -0.0179 0.8184 -0.7506 1.2781 -0.2069 -0.0305 -1.1656 -1.7257 23 FE 3d2+ 0.0008 0.0895 0.0041 -0.0655 0.0365 0.1965 -0.0293 -0.0037 0.0438 -0.1266 24 FE 3d2+ 0.0136 -0.2148 -0.0165 0.4841 -0.0452 -0.8848 0.1363 0.0130 -0.2739 0.5010 25 FE 3d2+ 0.0278 0.7328 0.0253 -0.1645 1.1677 2.2074 -0.3288 -0.0195 0.5369 -1.5358 26 FE 4f0 1.3479 -0.0230 -0.0178 -0.0074 0.0074 -0.0232 -0.1549 -0.1003 0.0002 0.0021 27 FE 4f1+ -0.1139 0.3986 0.0063 0.2521 0.1142 -0.1282 0.0218 0.0032 -0.0240 -0.0190 28 FE 4f2+ 0.1433 -0.2423 -0.0022 -0.2789 -0.1837 0.0443 -0.0110 0.0012 -0.0150 -0.0619 29 FE 4f3+ 0.2124 0.0352 0.0667 0.0212 0.0004 -0.0052 -0.0240 -0.1248 -0.0022 -0.0017 30 H1 1s 0.0048 -0.6864 0.5981 -0.4113 0.5325 -0.0586 0.1876 -0.0766 0.0623 -0.1697 31 H1 1s 0.0453 -0.4292 -0.0295 0.0800 -1.2992 0.6905 0.2588 0.5278 1.0346 0.8496 32 H2 1s 0.1495 0.6364 1.2261 0.4566 -0.5365 0.1292 0.3358 -0.1789 -0.0520 0.1891 33 H2 1s 0.2382 0.4338 -0.0046 -0.0918 1.2185 -0.5111 0.8465 1.0819 -0.8831 -0.9671 34 O1 1s 0.0075 0.2830 -0.3327 -0.8853 -0.3964 0.2717 0.2917 0.2944 -0.6663 -0.3561 35 O1 1s 0.0682 0.4265 -0.5351 -1.4796 -0.8307 0.4691 0.5567 0.5957 -1.5867 -0.9865 36 O1 2px 0.0064 -0.2738 0.1288 -0.1884 -0.2960 0.2149 0.0277 0.2397 0.2730 0.0795 37 O1 2px -0.0788 0.8824 -0.4642 0.9710 0.8623 -0.9003 -0.3990 -0.8609 -0.9074 -0.1916 38 O1 2px -0.0362 0.2173 0.0159 0.3071 -0.3020 -0.5550 -1.0834 0.4806 -0.4714 -0.6669 39 O23 1s 0.0806 -0.2533 -0.7545 0.8585 0.3837 -0.1003 0.7068 0.6188 0.6224 0.3779 40 O23 1s 0.2812 -0.3756 -1.2236 1.4465 0.8108 -0.1390 1.3311 1.2574 1.5106 1.0371 41 O23 2px -0.0466 -0.1762 -0.1409 -0.0747 -0.2902 -0.2402 -0.0414 -0.2354 0.2941 -0.2344 42 O23 2px 0.2253 0.5191 0.4859 0.3575 0.6439 0.6779 0.4812 0.8520 -0.8807 0.4524 43 O23 2px 0.0582 0.6018 0.0094 -0.1871 -0.4764 1.1669 0.9465 -0.5002 0.1138 -3.4514 44 O23 2py -0.0886 -0.2094 -0.2383 -0.1899 -0.1554 0.3399 -0.1690 -0.4159 0.1079 0.2463 45 O23 2py 0.4267 0.6939 0.8255 0.9678 0.5402 -1.1057 1.1452 1.5014 -0.3806 -0.5561 46 O23 2py 0.1209 -0.1160 -0.0442 0.4214 -0.1807 -0.7902 2.1370 -0.8134 -0.4683 1.1410 47 N1 1s -0.0118 0.0611 -0.0288 -0.0299 -0.0054 0.0269 0.0325 -0.0542 0.0132 0.0002 48 N1 2px -0.0103 -0.1379 0.0762 0.1288 0.2956 0.2693 -0.1817 -0.2366 0.7095 -0.4433 49 N1 2px -0.0488 0.0218 0.0947 -0.4078 -0.0147 -0.4931 -0.0063 0.0071 0.8960 0.2191 50 N1 2py -0.0180 -0.1527 0.1358 0.0221 -0.2932 -0.5246 -0.1979 -0.3859 -0.2821 0.1566 51 N1 2py -0.0481 0.1605 0.1535 0.2786 0.3358 0.3589 -0.2051 0.0127 -0.0336 -0.2598 52 N1 2pz 0.0031 -0.1685 0.0542 0.0268 -0.1075 0.3572 0.3564 0.4715 -0.3865 0.1065 53 N1 2pz -0.0667 0.0766 -0.3304 -0.0338 0.1900 0.0265 -0.0812 0.4888 0.1384 0.2275 54 N2 1s -0.0095 -0.0564 -0.0165 0.0267 0.0034 -0.0253 0.0209 -0.0254 -0.0096 -0.0053 55 N2 2px -0.0065 -0.1895 -0.0856 0.0781 -0.1100 -0.2484 0.1846 0.2331 0.0947 -0.0867 56 N2 2px 0.0573 0.1458 -0.0905 0.0648 0.2895 0.1042 0.0698 -0.0032 0.4408 -0.1060 57 N2 2pz 0.0188 0.1627 0.0310 -0.0288 0.0999 -0.2634 0.2382 0.2462 0.3736 -0.1080 58 N2 2pz -0.0483 -0.0410 -0.1673 0.0246 -0.1710 -0.0423 -0.0458 0.2465 -0.1394 -0.2017 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s 0.1104 -0.0026 -0.0096 0.1885 -0.0910 0.0164 -0.0005 -0.0001 0.0268 0.0001 2 FE 1s 0.6710 -0.0162 -0.0613 1.2228 -0.6736 -0.0991 0.0127 -0.0053 -0.0576 0.0016 3 FE 1s -1.0701 0.0242 0.0985 -2.1298 1.1142 0.0999 -0.0186 0.0097 0.0850 -0.0023 4 FE 1s 5.3921 -0.0735 -0.0847 2.4280 0.2458 0.7805 0.0040 -0.0176 0.9688 -0.0356 5 FE 1s -1.9558 0.0318 0.0044 0.4405 0.1018 2.0289 -0.0879 0.0075 1.8112 0.0017 6 FE 1s -0.0170 -0.0014 -0.0019 -0.0298 -0.1361 -0.9213 0.0429 -0.0033 -0.5767 0.0042 7 FE 2px -0.0001 -0.0078 -0.0150 0.0001 0.0003 0.0014 -0.0195 -0.0710 0.0039 0.0537 8 FE 2px -0.0018 0.0599 0.1715 0.0042 -0.0032 0.0036 0.0180 0.0166 0.0018 0.0094 9 FE 2px 0.0039 -0.0546 -0.3748 -0.0105 0.0108 -0.0059 -0.0518 -0.1026 0.0009 0.0528 10 FE 2px -0.0427 -0.4524 0.6359 0.0168 -0.0316 0.0339 0.5693 0.2606 -0.0110 0.4552 11 FE 2px -0.0288 -0.2361 -0.4371 -0.0032 -0.0064 -0.0350 -0.8388 0.4009 0.0180 -0.3460 12 FE 2pz 0.0007 -0.0002 -0.0007 0.0057 0.0040 0.1283 -0.0077 -0.0001 0.1208 -0.0005 13 FE 2pz 0.1034 -0.0005 0.0077 -0.2098 0.0584 -0.1069 0.0031 -0.0008 0.0063 0.0004 14 FE 2pz -0.1489 -0.0006 -0.0239 0.6291 -0.2211 0.3603 -0.0143 0.0005 0.1224 -0.0016 15 FE 2pz -1.3384 0.0173 0.0900 -2.9744 0.3078 -2.0569 0.0868 0.0030 -1.1423 0.0178 16 FE 2pz 0.3966 -0.0052 0.0284 -0.6271 1.1359 2.5305 -0.1545 0.0103 0.9184 0.0217 17 FE 3d0 -0.0366 0.0002 -0.0044 0.0380 -0.1360 0.0239 -0.0003 0.0001 0.0203 -0.0005 18 FE 3d0 0.1793 -0.0005 0.0236 -0.1950 0.7244 -0.1386 0.0021 0.0010 -0.0711 -0.0004 19 FE 3d0 -0.1025 0.0011 -0.1725 1.7350 -4.9482 1.2538 -0.0417 -0.0210 -0.1008 0.0572 20 FE 3d1+ 0.0000 -0.0397 0.0089 0.0002 -0.0015 -0.0020 -0.0359 0.0276 0.0009 0.0049 21 FE 3d1+ 0.0083 0.2303 0.0304 0.0022 0.0045 0.0105 0.1725 -0.1755 -0.0044 -0.0672 22 FE 3d1+ 0.0055 1.4950 -0.1163 0.0018 0.0197 0.0079 0.2447 0.6813 -0.0016 0.1519 23 FE 3d2+ 0.0034 0.0725 0.0740 0.0021 -0.0007 0.0003 0.0046 -0.0415 -0.0004 0.0005 24 FE 3d2+ -0.0169 -0.4511 -0.4344 -0.0142 0.0066 -0.0035 -0.0491 0.2026 0.0029 0.0542 25 FE 3d2+ 0.0289 2.1068 2.8434 0.0977 -0.0759 0.0325 0.5268 0.1495 -0.0326 -1.2787 26 FE 4f0 0.0329 -0.0017 -0.0029 0.1321 0.0105 0.0251 -0.0018 -0.0014 0.0076 -0.0005 27 FE 4f1+ -0.0005 -0.0268 0.0228 -0.0021 -0.0003 0.0012 0.0310 0.0109 -0.0006 0.0017 28 FE 4f2+ 0.0024 0.0483 -0.0316 0.0003 0.0002 0.0026 0.0249 0.0120 0.0002 0.0139 29 FE 4f3+ -0.0160 0.0006 -0.0068 0.1518 -0.0617 0.0140 -0.0004 -0.0006 -0.0047 0.0016 30 H1 1s 0.1359 0.0998 0.3466 -0.2328 0.3392 0.0211 0.3155 -0.2961 0.1341 0.3440 31 H1 1s -1.5259 0.0962 -0.0654 -0.2402 -0.0903 -0.7393 -1.3108 1.2706 -0.7433 -2.0021 32 H2 1s 0.2845 -0.0908 -0.2873 -0.4808 0.6909 -0.0184 -0.3057 0.2972 0.2769 -0.3535 33 H2 1s -3.1494 -0.0929 0.0500 -0.5430 -0.1222 -1.2480 1.3426 -1.2568 -1.5069 2.0323 34 O1 1s 0.4096 0.2168 -0.7296 -0.8620 -0.0576 0.0939 0.0204 -0.0345 -0.0146 0.2471 35 O1 1s 0.8381 0.4654 -1.7013 -1.9703 0.1531 0.2184 0.2366 -0.2525 0.0653 0.9899 36 O1 2px -0.2482 0.1130 0.1163 -0.2248 0.1129 -0.0516 0.0357 -0.0108 -0.0107 -0.0195 37 O1 2px 0.9674 -0.5300 -0.4132 1.2889 -0.7065 0.3610 -0.0651 -0.0067 0.1334 0.2363 38 O1 2px 0.9877 -0.1677 -0.3200 0.1523 -0.2949 1.0937 1.6150 -1.3495 0.7351 2.4220 39 O23 1s 0.8351 -0.2060 0.7941 -1.6420 -0.2136 0.1954 -0.0361 0.0367 -0.0420 -0.2386 40 O23 1s 1.7189 -0.4417 1.8736 -3.7464 0.0722 0.4190 -0.2678 0.2568 0.0981 -0.9746 41 O23 2px 0.2741 -0.2748 0.2293 0.2349 -0.1215 0.0529 -0.0319 -0.0034 0.0100 -0.0330 42 O23 2px -1.0431 0.8699 -0.5979 -1.3213 0.7326 -0.3551 0.2215 0.0578 -0.1315 0.1873 43 O23 2px -0.9138 0.6063 2.0290 -0.1375 0.3066 -0.9456 1.1808 -0.9925 -0.7662 0.8052 44 O23 2py 0.4439 0.2861 -0.0260 0.4011 -0.1986 0.0993 0.0544 -0.0136 0.0168 -0.0018 45 O23 2py -1.7330 -1.0916 0.0444 -2.2775 1.2329 -0.6503 -0.1698 -0.0225 -0.2220 0.1582 46 O23 2py -1.7557 -0.5116 -1.4865 -0.3677 0.6205 -1.6608 1.2960 -0.9689 -1.2854 2.3467 47 N1 1s -0.0971 -0.0044 -0.0699 0.0478 0.0911 1.0933 0.3082 -0.8512 -1.0618 -0.7660 48 N1 2px -0.0966 -0.2177 -0.9891 -0.2999 -0.1258 0.1075 0.5881 0.5005 -0.0129 -0.1639 49 N1 2px 0.0541 -1.0900 -1.1431 0.0456 -0.7053 -0.1225 -0.8857 -0.9154 -0.1327 0.3989 50 N1 2py -0.2327 0.5200 0.2566 -0.4700 -0.2645 0.0926 -0.6433 -0.5478 0.0108 -0.0240 51 N1 2py 0.0353 1.2833 0.9777 0.1824 -1.2839 -0.0582 1.2076 0.7051 -0.3033 -0.1812 52 N1 2pz 0.2252 -0.4971 0.1840 0.5898 0.5309 0.2255 0.4493 0.1298 -0.5270 -0.0857 53 N1 2pz 0.4088 -0.7233 0.3452 0.2357 1.5721 -1.3364 -0.4609 -0.4030 0.5969 0.1134 54 N2 1s -0.0472 0.0062 0.0686 0.0263 0.0377 0.5111 -0.4280 0.8574 -0.5081 0.7576 55 N2 2px 0.1382 0.3372 -0.2849 0.2664 0.1531 -0.0912 -0.2544 -0.2287 0.0049 -0.0818 56 N2 2px -0.0103 0.5714 0.3450 -0.0705 0.7196 0.1058 0.5847 0.1681 0.1436 -0.0128 57 N2 2pz 0.1398 0.4939 -0.1921 0.2876 0.2633 0.0678 -0.4915 -0.1346 -0.2498 0.1220 58 N2 2pz 0.2108 0.7155 -0.2824 0.1123 0.8025 -0.6202 0.5950 0.4160 0.2817 -0.2193 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0399 0.0018 -0.0750 -0.0015 -0.0030 -0.0010 2.4271 -0.0964 2 FE 1s 0.1244 0.0007 0.0253 -0.0100 -0.0579 0.0015 2.4880 -0.1082 3 FE 1s -0.3151 0.0001 -0.1398 0.0167 0.1016 -0.0042 -1.5560 0.0862 4 FE 1s 2.1700 -0.0214 1.9578 -0.0286 -0.1856 -0.0088 1.3361 -0.2086 5 FE 1s -0.9712 -0.0057 0.8330 -0.0724 -0.4699 0.0171 -0.5157 -1.9201 6 FE 1s 0.2139 0.0025 -0.3073 0.0259 0.1638 -0.0075 0.1104 1.9314 7 FE 2px 0.0009 -0.1105 -0.0008 1.7039 -0.2259 0.3760 0.0008 -0.0003 8 FE 2px -0.0004 -0.0249 0.0004 1.1599 -0.1536 0.2672 0.0005 -0.0002 9 FE 2px 0.0031 -0.0943 -0.0023 -0.6709 0.0885 -0.1678 -0.0002 0.0000 10 FE 2px 0.0030 0.5923 0.0118 -0.0254 0.0276 1.3991 0.0012 0.0018 11 FE 2px -0.0158 0.1847 -0.0114 0.8664 -0.1789 -3.7224 -0.0038 -0.0041 12 FE 2pz -0.0210 -0.0024 0.0560 0.2365 1.7420 -0.0277 -0.0169 0.0054 13 FE 2pz -0.0316 -0.0019 0.0157 0.1650 1.2118 -0.0201 -0.0326 0.0020 14 FE 2pz 0.0780 0.0017 0.0299 -0.1028 -0.7467 0.0142 0.0719 0.0027 15 FE 2pz -0.6946 -0.0016 -0.5595 0.0900 0.5990 -0.0175 -0.3178 -0.1847 16 FE 2pz -2.2694 0.0232 -1.1186 -0.0520 -0.3204 0.0260 -0.1709 0.1887 17 FE 3d0 0.0055 -0.0002 0.0091 0.0000 0.0011 0.0003 -0.0004 0.0013 18 FE 3d0 0.0193 0.0017 -0.1218 0.0061 0.0369 -0.0023 -0.0253 0.0135 19 FE 3d0 -1.5533 -0.0267 2.2591 -0.0568 -0.3580 0.0142 0.2602 -0.3581 20 FE 3d1+ 0.0003 0.0029 0.0003 -0.0034 0.0002 -0.0101 0.0000 0.0000 21 FE 3d1+ -0.0022 -0.0412 -0.0013 0.0463 -0.0054 0.0320 0.0002 0.0000 22 FE 3d1+ 0.0083 -0.1378 0.0009 -0.1273 0.0241 0.4216 0.0002 0.0000 23 FE 3d2+ 0.0000 0.0019 -0.0004 0.0002 0.0000 0.0008 0.0000 -0.0001 24 FE 3d2+ 0.0015 -0.0307 0.0013 -0.0247 0.0031 0.0046 0.0001 0.0006 25 FE 3d2+ -0.0408 1.0232 0.0110 0.4561 -0.0743 -0.9828 -0.0016 -0.0011 26 FE 4f0 -0.0007 -0.0004 0.0009 -0.0015 -0.0053 0.0008 0.0084 0.0033 27 FE 4f1+ -0.0006 -0.0059 0.0002 -0.0020 -0.0006 0.0022 0.0000 0.0001 28 FE 4f2+ 0.0010 -0.0040 -0.0005 0.0034 -0.0001 -0.0068 0.0000 0.0000 29 FE 4f3+ -0.0137 0.0007 -0.0014 0.0011 -0.0041 -0.0002 0.0066 0.0026 30 H1 1s 0.1457 0.1365 0.1963 0.0170 -0.0172 0.0267 -0.0041 -0.0009 31 H1 1s -0.6965 -0.6613 -1.3861 0.3173 0.1075 -0.8036 -0.1411 0.0713 32 H2 1s 0.2736 -0.1453 0.4003 -0.0219 -0.0300 -0.0333 -0.0087 -0.0002 33 H2 1s -1.2643 0.7114 -2.8036 -0.2472 0.3810 0.8190 -0.2784 0.1359 34 O1 1s -0.1579 -0.1896 0.1459 -0.0745 0.0132 0.1377 -0.0491 0.0283 35 O1 1s -0.2780 -0.4979 0.5310 -0.3022 0.0848 0.4895 -0.1395 0.0615 36 O1 2px -0.0186 -0.0089 -0.0159 0.0334 -0.0081 -0.0047 -0.0156 -0.0057 37 O1 2px 0.1621 0.1224 0.2460 -0.1364 -0.0491 0.0980 0.1560 0.0227 38 O1 2px 0.3535 0.3761 1.5491 -0.7928 -0.0820 2.6868 0.1845 -0.2892 39 O23 1s -0.3471 0.1817 0.2995 0.0772 -0.0097 -0.1422 -0.0990 0.0570 40 O23 1s -0.6564 0.4715 1.0928 0.3223 0.0226 -0.5068 -0.2818 0.1251 41 O23 2px 0.0173 0.0172 0.0164 0.0080 0.0031 0.0432 0.0157 0.0057 42 O23 2px -0.1529 -0.0493 -0.2482 0.0014 0.0649 -0.2600 -0.1562 -0.0231 43 O23 2px -0.2723 1.0255 -1.5454 -0.6508 0.3732 2.8517 -0.1786 0.2891 44 O23 2py 0.0311 -0.0194 0.0266 0.0343 0.0009 -0.0291 0.0272 0.0095 45 O23 2py -0.2671 0.1722 -0.4203 -0.1182 0.1398 0.2517 -0.2701 -0.0383 46 O23 2py -0.4582 -0.0937 -2.7145 -0.4210 0.4889 1.4593 -0.3113 0.4987 47 N1 1s 0.6604 0.0750 0.0506 0.0127 -0.0401 -0.1457 0.0206 0.1620 48 N1 2px 0.2454 0.8890 -0.1049 0.1274 -0.0046 -0.1885 0.0051 0.0460 49 N1 2px -0.5486 -2.1974 0.4567 -0.5637 0.0839 1.2161 0.0683 -0.2819 50 N1 2py 0.4379 -0.0974 -0.2021 -0.0318 0.0290 0.0629 0.0092 0.0794 51 N1 2py -0.9985 0.4439 0.8380 0.1596 -0.0334 -0.0532 0.1154 -0.4911 52 N1 2pz -0.7204 -0.4431 0.3226 0.0215 0.0011 -0.1184 0.0069 0.0346 53 N1 2pz 2.6311 0.9395 -1.2590 -0.0777 0.2010 0.6757 0.0479 -0.1569 54 N2 1s 0.3558 -0.0758 0.0233 -0.0193 -0.0140 0.1471 0.0102 0.0806 55 N2 2px -0.2496 0.3563 0.1219 0.0301 -0.0190 -0.0399 -0.0055 -0.0464 56 N2 2px 0.5624 -0.6948 -0.4901 -0.1387 0.0363 0.5612 -0.0658 0.2850 57 N2 2pz -0.3515 0.4374 0.1714 -0.0204 0.0075 0.1183 0.0033 0.0168 58 N2 2pz 1.3019 -0.9197 -0.6532 0.1205 0.0619 -0.6919 0.0236 -0.0784 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9915 1.9895 1.9850 1.9801 1.9785 1.9732 1.0014 1.0013 0.0201 0.0174 1 FE 2py 0.0635 -0.1168 -0.0843 -0.0094 0.0111 0.0201 0.0008 0.0024 -0.0280 0.0057 2 FE 2py 0.4169 -0.7732 -0.5658 -0.0640 0.0754 0.1383 0.0061 0.0174 -0.2281 0.0482 3 FE 2py 0.2286 -0.3841 -0.3258 -0.0233 0.0265 0.0548 0.0034 -0.0119 0.0853 -0.0004 4 FE 2py 0.0672 -0.0418 0.1175 0.0154 -0.0197 -0.0514 -0.0164 0.0049 0.3445 -0.1480 5 FE 2py 0.0341 -0.1363 0.2699 -0.0275 0.0358 0.0218 -0.0107 0.0696 -0.0828 0.0132 6 FE 3d2- -0.0143 -0.0327 0.0375 0.0472 -0.0507 0.0657 1.1667 -0.5017 -0.1900 -0.0085 7 FE 3d2- -0.0079 -0.0361 0.0494 0.0361 -0.0385 0.0370 0.3089 -0.1256 0.1982 -0.0286 8 FE 3d2- 0.0146 -0.0994 0.1960 -0.0161 0.0249 0.0675 -0.0263 0.1109 -0.0445 0.0785 9 FE 3d1- -0.0350 -0.0444 0.0592 -0.0341 0.0449 0.1171 -0.4820 -1.1784 0.1572 0.0867 10 FE 3d1- -0.0233 -0.0564 0.0843 -0.0284 0.0368 0.0654 -0.1321 -0.3016 -0.1197 -0.1662 11 FE 3d1- 0.0217 -0.0873 0.1755 -0.0255 0.0328 0.0450 -0.0020 0.0914 -0.1589 0.0613 12 FE 4f3- -0.0011 0.0018 0.0017 -0.0024 -0.0024 0.0000 0.0000 0.0001 -0.0039 0.0002 13 FE 4f2- 0.0011 0.0014 0.0022 -0.0022 0.0023 -0.0029 0.0007 -0.0010 -0.0129 -0.0010 14 FE 4f1- 0.0017 -0.0003 0.0002 0.0005 -0.0007 -0.0032 0.0004 -0.0002 0.0041 0.0010 15 H2 1s -0.1111 -0.1193 0.0327 -0.0036 -0.0105 -0.3410 -0.0030 -0.0581 0.0048 -0.5890 16 H2 1s -0.0255 0.0596 -0.1526 0.0027 -0.0132 -0.1613 0.0103 -0.0973 0.0646 -0.7019 17 O1 2py 0.0298 -0.0182 0.0036 0.0444 -0.5885 0.0425 -0.0768 -0.0157 -0.6630 -0.1052 18 O1 2py 0.0210 -0.0088 -0.0133 0.0347 -0.4925 0.0379 -0.0703 -0.0193 0.3952 0.0822 19 O1 2py -0.0173 0.0805 -0.1660 -0.0019 -0.1289 -0.0114 0.0014 -0.0580 0.1913 0.0296 20 O23 1s 0.5496 0.3025 0.0505 -0.0302 0.0309 -0.0635 0.0172 -0.1054 -0.2164 -0.3795 21 O23 1s -0.6694 -0.2844 -0.1990 0.0810 -0.0893 0.1288 -0.0348 0.1539 0.1382 0.2518 22 O23 2px -0.0404 0.0604 -0.0333 -0.7289 -0.0963 0.3363 0.0632 0.0818 0.7280 -0.4737 23 O23 2px -0.0510 0.0516 -0.0490 -0.6101 -0.0869 0.2746 0.0570 0.0888 -0.3839 0.0560 24 O23 2px 0.0043 -0.0047 0.0301 -0.1600 -0.0400 0.0573 0.0003 0.0470 -0.1767 -0.0102 25 O23 2py -0.0131 0.0739 -0.0673 0.4323 0.0765 0.6056 -0.0432 0.1103 -0.0658 -1.0419 26 O23 2py -0.0474 0.0758 -0.1259 0.3650 0.0605 0.4980 -0.0414 0.1152 0.1277 0.2713 27 O23 2py -0.0287 0.1543 -0.2845 0.1052 0.0093 0.0632 0.0033 -0.0346 0.0614 0.0468 28 N1 1s 0.0219 -0.0878 0.1690 -0.0110 0.0162 0.0308 -0.0016 0.0318 -0.0467 -0.0036 29 N1 2px -0.0564 0.2183 -0.4333 0.0241 -0.0437 -0.0760 0.0158 -0.0945 0.1056 0.0010 30 N1 2px -0.0547 0.2271 -0.4476 0.0239 -0.0333 -0.0874 0.0148 -0.1446 0.0695 -0.0730 31 N1 2py -0.0951 0.3730 -0.7392 0.0463 -0.0646 -0.1322 0.0148 -0.1646 0.1681 -0.0064 32 N1 2py -0.1298 0.4554 -0.9123 0.0496 -0.0782 -0.1492 0.0335 -0.2726 0.1338 -0.0912 33 N1 2pz -0.0808 0.3107 -0.6156 0.0297 -0.0471 -0.1089 0.0094 -0.1368 0.1032 -0.0089 34 N1 2pz -0.0885 0.3384 -0.6746 0.0554 -0.0770 -0.1160 0.0265 -0.2076 0.2038 -0.0776 35 N2 2py 0.0012 -0.0024 0.0054 -0.0038 0.0002 0.0000 -0.0063 -0.0005 -0.0072 -0.0041 36 N2 2py -0.0178 0.0315 -0.0691 0.0081 -0.0071 0.0010 0.0039 -0.0111 0.0056 0.0181 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0128 0.0102 0.0081 0.0059 0.0036 0.0027 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0009 -0.0730 -0.0328 -0.0555 0.0248 -0.1267 -0.0075 -0.0128 -0.0131 0.0481 2 FE 2py -0.0074 -0.6381 -0.2922 -0.5229 0.2522 -1.3899 -0.1051 -0.1605 -0.1625 0.6638 3 FE 2py 0.0058 0.4033 0.2404 0.4543 -0.2598 1.7184 0.1385 0.1970 0.2234 -0.9580 4 FE 2py 0.0072 0.9026 0.4291 0.5660 0.5427 -0.5598 -0.5462 0.3935 -0.1483 0.6267 5 FE 2py 0.0002 0.0928 -0.2322 -0.0180 -0.3647 -0.0734 0.0235 -0.0476 -0.0584 0.0995 6 FE 3d2- 0.0035 0.4098 -0.0380 -0.6508 0.1056 0.1698 0.0321 -0.0097 0.0035 0.1018 7 FE 3d2- -0.0054 -0.6468 0.2094 1.4424 -0.0769 -0.5388 -0.0223 -0.0518 -0.0295 -0.2462 8 FE 3d2- -0.0077 -0.2805 -0.2781 -0.0880 0.0092 0.3386 0.1551 -0.1034 0.0050 0.7104 9 FE 3d1- -0.0026 0.0751 -0.7449 0.0860 0.0054 0.1038 -0.0486 0.0613 0.0137 0.0357 10 FE 3d1- 0.0041 -0.1432 1.5223 0.0081 0.2776 -0.4221 0.2491 -0.3077 -0.0556 0.0161 11 FE 3d1- 0.0018 -0.0335 -0.0386 -0.1239 -0.0817 0.3289 0.2392 -0.1510 0.0261 0.5797 12 FE 4f3- -0.0241 -0.0123 -0.0069 -0.0106 0.0122 -0.1402 0.9052 1.0505 -0.2255 0.0289 13 FE 4f2- -0.0022 0.0060 -0.0053 0.0156 0.0226 -0.1645 0.7900 -0.4830 0.9760 -0.2180 14 FE 4f1- -0.0011 0.0030 -0.0240 0.0181 0.0184 -0.0030 0.5680 -0.6851 -0.9798 -0.4033 15 H2 1s 0.0026 -0.1110 0.0426 -0.2084 -0.0586 -0.3261 -0.3298 0.3008 0.0745 -1.1384 16 H2 1s 0.0032 -0.1000 0.0476 -0.1454 0.0282 -0.3030 -0.4135 0.3705 0.1387 -0.7452 17 O1 2py 0.5379 0.1713 -0.0724 0.2775 -0.0176 -0.0912 -0.0222 0.0176 -0.0058 0.0244 18 O1 2py -0.5068 -0.1785 0.1500 -0.4832 0.0284 0.2117 0.0877 -0.0545 0.0076 -0.0508 19 O1 2py -0.3228 -0.1233 0.1893 -0.1957 0.1167 0.0033 0.0085 -0.0706 0.0862 -0.3200 20 O23 1s -0.0017 -0.9568 0.2470 -0.2407 -0.5440 1.1668 -0.0793 0.2160 -0.0317 0.4953 21 O23 1s 0.0012 -0.0440 -0.0639 -0.1693 -0.4687 1.1817 -0.3334 0.4231 -0.1361 0.7434 22 O23 2px 0.9355 -0.0046 -0.1180 -0.2160 0.0815 0.0582 0.1399 -0.1094 -0.0190 0.2140 23 O23 2px -0.8841 0.0892 -0.1833 0.2276 -0.1718 -0.1611 -0.4775 0.4369 0.0710 -0.6965 24 O23 2px -0.5601 -0.0413 -0.1332 0.0641 0.0012 0.1147 -0.1554 0.0224 0.0400 0.0981 25 O23 2py -0.5360 0.3563 -0.3352 0.1750 0.1025 -0.0713 0.1634 -0.1842 -0.0392 0.4155 26 O23 2py 0.5113 -0.2218 -0.0308 -0.5649 -0.2372 0.1362 -0.6339 0.6594 0.1381 -1.3036 27 O23 2py 0.3210 -0.3374 0.1410 -0.2848 0.2401 0.1666 -0.0070 0.1723 0.1783 -0.4647 28 N1 1s -0.0006 -0.0778 -0.0526 -0.0006 0.3434 0.0693 -0.0172 0.0213 0.0087 -0.1048 29 N1 2px -0.0175 0.0965 0.1315 0.0957 -0.5547 -0.1695 0.0306 -0.0417 -0.0134 0.1457 30 N1 2px 0.0143 0.1220 0.4612 0.3298 0.9641 -0.0197 -0.0576 0.1440 0.0185 -0.1448 31 N1 2py 0.0129 0.2332 0.2825 0.0835 -0.9701 -0.3154 0.0401 -0.0739 -0.0417 0.3055 32 N1 2py -0.0051 -0.1232 0.7130 0.5086 1.7054 0.1235 -0.1139 0.0636 0.0289 -0.2232 33 N1 2pz 0.0022 0.1914 0.2433 0.0552 -0.7728 -0.2193 0.0639 -0.0861 -0.0422 0.2901 34 N1 2pz -0.0001 -0.0427 0.5505 0.4641 1.3837 -0.0152 -0.1162 0.0747 -0.0573 -0.1078 35 N2 2py -0.0102 0.0330 0.0278 -0.0409 -0.0037 -0.0112 -0.0032 0.0016 -0.0098 0.0273 36 N2 2py 0.0026 -0.1711 -0.0438 -0.0336 0.0234 0.0656 0.0690 -0.0122 -0.0204 0.0182 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0012 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py 0.0045 -0.0013 -0.0002 0.0001 -0.0058 -0.0009 0.0055 0.0044 -0.0172 0.0022 2 FE 2py 0.1415 -0.1059 -0.0509 -0.0015 -0.1483 0.0043 -0.1746 0.1542 0.1330 0.0115 3 FE 2py -0.2511 0.2354 0.0341 0.0017 0.3007 -0.0028 0.3057 -0.3634 -0.2876 -0.0181 4 FE 2py 2.1286 -1.4583 0.7626 0.0085 -0.0254 -0.0520 -0.3310 1.2705 0.3747 0.4193 5 FE 2py -0.1448 -0.1259 -0.1223 0.0220 0.0557 -0.0555 -0.5020 1.0903 -0.7877 -0.8080 6 FE 3d2- 0.0765 0.0166 0.1488 -0.0001 0.0427 -0.0116 -0.0173 0.1455 -0.1108 -0.0129 7 FE 3d2- -0.5486 0.0265 -0.6826 -0.0026 -0.2836 0.0626 -0.0513 -0.6628 0.6080 0.0829 8 FE 3d2- 0.2997 0.9262 1.7275 0.0189 0.5886 -0.2712 0.8288 2.1661 -3.4814 -0.3700 9 FE 3d1- 0.3269 -0.0223 0.0221 0.0005 0.0722 -0.0012 0.0958 -0.0718 0.0319 -0.0400 10 FE 3d1- -1.5407 0.2585 -0.2762 -0.0048 -0.5295 0.0143 -0.4604 0.2762 -0.0724 0.2165 11 FE 3d1- 0.7369 0.9549 -0.9851 -0.0179 1.0973 0.1707 -0.1238 -2.3769 0.4851 -0.0365 12 FE 4f3- -0.0190 -0.0028 0.0008 0.0053 -0.0034 -0.0610 -0.0055 -0.0024 0.0020 -0.0003 13 FE 4f2- 0.2834 -0.1856 0.0184 0.0011 -0.0126 -0.0040 0.0048 0.0771 0.0180 -0.0183 14 FE 4f1- 0.2471 -0.1107 0.1146 -0.0016 0.0303 -0.0018 0.0224 0.0149 0.0239 0.0235 15 H2 1s 0.7727 0.9230 -0.2465 0.0086 0.0513 -0.0347 0.0096 0.2074 -0.6295 -0.6042 16 H2 1s -0.0946 -2.1826 1.2461 -0.0019 1.8782 0.0155 0.9544 -1.0359 0.4509 2.5630 17 O1 2py 0.0235 0.1006 0.2848 0.1683 -0.1113 -0.1933 0.2220 0.0268 0.1220 -0.0326 18 O1 2py -0.1234 -0.1545 -0.8003 -0.4134 0.3142 0.5424 -0.6541 -0.2556 -0.2700 0.1435 19 O1 2py -0.2936 0.3442 -0.2291 0.7827 -0.2434 -1.1620 0.6067 -1.7877 1.9667 0.1746 20 O23 1s 1.5165 -0.7188 0.2880 -0.0011 -1.1436 -0.0258 -0.1875 0.9850 1.1083 -0.0473 21 O23 1s 2.5531 -1.5243 0.4058 0.0019 -2.7450 -0.0631 -0.6235 2.4484 2.5431 -0.4677 22 O23 2px -0.2095 0.1591 -0.3816 0.2975 -0.1627 -0.2760 -0.3516 -0.0614 -0.0198 0.0614 23 O23 2px 1.0413 -0.5796 1.2563 -0.7224 0.5626 0.7164 1.1295 0.4559 -0.0818 -0.1808 24 O23 2px 0.5063 -0.0604 0.7230 1.4033 0.5049 -2.2502 -0.3801 0.8102 -1.8173 1.4265 25 O23 2py -0.3162 0.4805 -0.1328 -0.1797 -0.4625 0.1814 -0.0700 0.0585 0.2061 0.0399 26 O23 2py 1.5630 -1.3312 0.6703 0.4443 1.4967 -0.5219 0.3861 -0.0205 -0.6725 -0.0203 27 O23 2py 0.2649 0.6542 0.6059 -0.8388 0.6389 1.2857 1.2312 -1.4201 0.7602 2.7849 28 N1 1s -0.0561 -0.0024 -0.0420 -0.0017 -0.0223 -0.0017 0.0169 -0.0167 -0.1206 1.1756 29 N1 2px 0.0320 0.2907 0.4578 0.7979 0.3326 0.7388 -0.5777 0.0621 0.1457 -0.4128 30 N1 2px 0.2449 -0.2842 -0.3188 0.4437 0.0388 0.9561 -0.8573 -0.7587 1.2285 0.8562 31 N1 2py 0.1526 0.0291 0.2976 -0.4958 -0.3415 -0.3355 -0.1695 -0.5585 -0.6346 -0.0968 32 N1 2py -0.1016 -0.4427 0.1013 -0.2963 -0.8558 -0.3932 -0.3122 -0.3481 0.1232 0.4922 33 N1 2pz 0.0371 0.2064 -0.5646 0.0435 0.5881 -0.1253 0.6519 0.6086 0.3008 0.7399 34 N1 2pz -0.0752 -0.3510 -0.0819 0.0347 -0.2565 -0.1462 0.7919 1.0753 0.3495 -0.7568 35 N2 2py 0.0474 -0.2179 -0.2247 0.4738 -0.4493 0.4029 0.4826 -0.2547 -0.4429 0.3289 36 N2 2py -0.2697 0.0573 0.3365 0.2790 -0.4376 0.3773 0.6904 0.5852 -1.0091 -0.5251 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0727 -0.0067 0.0616 -0.1069 1.7331 0.3033 2 FE 2py -0.0207 -0.0019 0.0116 -0.0226 1.1806 0.2184 3 FE 2py 0.1109 -0.0026 0.0573 -0.0955 -0.6834 -0.1417 4 FE 2py -0.4598 -0.0383 0.4202 0.5834 0.0219 1.4371 5 FE 2py -0.1838 0.0136 -0.3434 0.2484 0.7286 -3.7501 6 FE 3d2- -0.0387 0.0006 -0.0018 -0.0021 -0.0006 0.0013 7 FE 3d2- 0.2013 0.0008 -0.0414 0.0280 0.0267 -0.0191 8 FE 3d2- 0.0691 -0.0701 1.2396 -1.0125 -0.4276 1.0516 9 FE 3d1- -0.0117 0.0000 0.0047 0.0028 -0.0045 -0.0077 10 FE 3d1- 0.0988 0.0027 -0.0576 -0.0381 0.0502 0.0229 11 FE 3d1- -0.6393 0.0005 0.1230 -0.1547 -0.1108 0.4171 12 FE 4f3- 0.0000 0.0394 0.0012 0.0010 -0.0018 -0.0004 13 FE 4f2- 0.0191 0.0010 -0.0133 0.0041 -0.0031 0.0064 14 FE 4f1- -0.0187 0.0002 0.0011 -0.0034 -0.0031 0.0035 15 H2 1s -0.3013 0.0577 -0.6404 -0.2493 -0.0309 -0.0572 16 H2 1s 1.2042 -0.3003 3.6335 1.2046 -0.4828 1.4990 17 O1 2py 0.0111 -0.0067 -0.0179 0.0123 -0.0047 0.0285 18 O1 2py -0.0883 -0.0222 0.0532 -0.0666 0.0270 -0.1998 19 O1 2py 0.2826 0.4150 -0.2277 0.5020 -0.1636 0.9780 20 O23 1s 0.0009 0.0215 -0.4143 0.3224 0.1208 -0.2445 21 O23 1s -0.1510 0.1080 -1.7106 0.8403 0.5074 -0.8910 22 O23 2px -0.0056 -0.0168 0.0022 -0.0176 0.0329 -0.0294 23 O23 2px 0.0703 -0.0339 0.1410 0.1636 -0.1309 0.2674 24 O23 2px 0.3252 0.4976 2.4546 -0.0914 -0.4428 1.5561 25 O23 2py 0.0126 0.0121 -0.0296 -0.0058 0.0479 0.0067 26 O23 2py -0.0537 -0.0153 0.3620 0.1510 -0.1726 0.0608 27 O23 2py 1.1178 -0.6711 3.6070 0.8337 -1.0999 4.6691 28 N1 1s 1.2605 0.0696 -1.1825 0.1423 0.0221 -0.2663 29 N1 2px 0.7185 1.0097 0.0779 -0.1075 -0.0305 0.0510 30 N1 2px -0.9971 -1.7641 -0.3540 0.4613 0.1570 -0.0428 31 N1 2py 0.1759 -0.5727 -0.2111 0.7719 0.0761 -0.1053 32 N1 2py -0.0707 1.0178 0.2201 -1.6767 -0.3213 1.1345 33 N1 2pz -0.4682 0.0093 -0.1675 -0.7430 0.0317 -0.2093 34 N1 2pz 0.9726 -0.0188 0.2952 1.5621 -0.1471 1.2065 35 N2 2py -0.5267 0.5862 -0.0450 0.4856 0.0679 -0.1030 36 N2 2py 0.8163 -1.0280 0.1870 -1.2502 -0.3036 0.6190 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9903 1.9892 1.9851 1.9844 1.9732 1.9687 1.0013 1.0013 1.0012 1 FE 1s -0.5931 0.0231 -0.0721 -0.1326 0.0070 -0.1031 -0.0142 -0.0015 0.0069 0.0011 2 FE 1s -1.0478 0.0427 -0.1348 -0.2573 0.0140 -0.2065 -0.0286 -0.0028 0.0119 0.0020 3 FE 1s -0.6855 0.0349 -0.1107 -0.2028 0.0107 -0.1782 -0.0249 -0.0051 0.0307 0.0043 4 FE 1s -0.0335 0.0319 -0.1017 -0.1442 0.0010 0.5176 0.0745 0.0290 -0.1642 -0.0236 5 FE 1s -0.0349 -0.1452 0.4638 0.6948 -0.0101 -0.8689 -0.1153 -0.0173 0.0952 0.0149 6 FE 1s 0.0164 0.0147 -0.0518 -0.1115 0.0060 0.0107 0.0023 0.0010 -0.0075 -0.0011 7 FE 2px -0.0003 -0.1296 -0.0458 0.0004 -0.0768 0.0023 -0.0237 0.0022 0.0001 0.0017 8 FE 2px -0.0020 -0.8570 -0.3025 0.0017 -0.5167 0.0164 -0.1636 0.0162 0.0010 0.0120 9 FE 2px -0.0010 -0.4463 -0.1568 -0.0006 -0.2866 0.0048 -0.0580 -0.0057 0.0003 -0.0086 10 FE 2px 0.0001 -0.0236 -0.0091 0.0009 0.0210 -0.0274 0.2008 -0.0720 -0.0016 -0.0675 11 FE 2px -0.0006 -0.1460 -0.0688 0.0315 0.3892 0.0189 -0.0986 0.0764 -0.0006 0.0831 12 FE 2pz -0.0024 -0.0495 0.1232 -0.0834 0.0098 0.0234 0.0034 -0.0001 0.0006 0.0001 13 FE 2pz -0.0156 -0.3278 0.8134 -0.5583 0.0648 0.1600 0.0234 -0.0006 0.0037 0.0006 14 FE 2pz -0.0009 -0.1650 0.4012 -0.3486 0.0364 0.0935 0.0134 0.0013 -0.0076 -0.0009 15 FE 2pz -0.0646 -0.0902 0.3061 0.5798 -0.0271 -0.3428 -0.0515 -0.0237 0.1427 0.0211 16 FE 2pz -0.0396 -0.0201 0.0753 0.1900 -0.0132 0.0993 0.0118 -0.0002 0.0051 0.0007 17 FE 3d0 0.0013 -0.0051 0.0159 0.0150 0.0003 -0.1025 -0.0148 0.2028 -1.2359 -0.1920 18 FE 3d0 0.0026 -0.0015 0.0034 -0.0108 0.0012 -0.0363 -0.0048 0.0599 -0.3717 -0.0581 19 FE 3d0 0.0536 0.0736 -0.2490 -0.4689 0.0198 0.2468 0.0358 0.0115 -0.0712 -0.0113 20 FE 3d1+ 0.0002 -0.0218 -0.0103 0.0067 0.0793 0.0237 -0.1639 -0.2017 0.1601 -1.2403 21 FE 3d1+ -0.0010 -0.0324 -0.0162 0.0065 0.0961 0.0144 -0.1050 -0.0362 0.0449 -0.3293 22 FE 3d1+ -0.0001 -0.1348 -0.0643 0.0295 0.3634 0.0281 -0.1716 0.1402 -0.0020 0.1621 23 FE 3d2+ 0.0002 0.0062 0.0041 -0.0030 -0.0449 -0.0231 0.1594 1.2284 0.2268 -0.1678 24 FE 3d2+ -0.0003 0.0170 0.0083 -0.0055 -0.0606 -0.0152 0.0957 0.3212 0.0633 -0.0626 25 FE 3d2+ 0.0004 -0.0192 -0.0089 0.0031 0.0462 -0.0060 0.0419 -0.0250 -0.0030 -0.0068 26 FE 4f0 0.0002 -0.0007 -0.0002 -0.0011 0.0010 0.0039 0.0001 0.0003 -0.0009 0.0001 27 FE 4f1+ 0.0001 -0.0012 -0.0022 0.0002 -0.0009 0.0000 -0.0011 0.0005 0.0000 -0.0002 28 FE 4f2+ -0.0001 0.0005 0.0010 0.0005 -0.0016 0.0003 -0.0024 0.0010 0.0003 0.0001 29 FE 4f3+ 0.0000 -0.0010 -0.0005 -0.0008 -0.0005 0.0035 0.0005 0.0001 -0.0006 -0.0001 30 O1 2pz -0.0191 -0.0613 -0.0578 0.0196 0.0833 0.2540 0.4864 -0.1009 -0.0583 -0.0772 31 O1 2pz -0.0151 -0.0636 -0.0534 0.0194 0.1020 0.2082 0.3878 -0.0914 -0.0481 -0.0678 32 O1 2pz 0.0325 0.1073 -0.1379 -0.3050 -0.1556 0.1806 0.1313 -0.0467 -0.0382 -0.0660 33 O23 2pz -0.0386 0.0925 -0.0256 0.0122 -0.0986 0.6949 -0.3487 0.1252 -0.0947 0.0519 34 O23 2pz -0.0302 0.0887 -0.0143 0.0077 -0.1150 0.5661 -0.2764 0.1115 -0.0766 0.0469 35 O23 2pz 0.0645 0.0424 -0.3592 -0.5719 0.1871 0.4142 -0.0487 0.0656 -0.0783 0.0477 36 N1 1s -0.0213 -0.0601 0.0529 0.1382 0.0942 -0.0161 -0.0342 0.0153 0.0074 0.0191 37 N1 2px 0.0467 0.1405 -0.1287 -0.3409 -0.2250 0.0418 0.0911 -0.0390 -0.0134 -0.0600 38 N1 2px 0.0465 0.2325 -0.0886 -0.3612 -0.4549 0.0603 0.1117 -0.1088 -0.0243 -0.1235 39 N1 2py 0.0809 0.2540 -0.2179 -0.5918 -0.4119 0.0751 0.1383 -0.0810 -0.0284 -0.0852 40 N1 2py 0.0803 0.2390 -0.2296 -0.5913 -0.3720 0.1131 0.1560 -0.0929 -0.0421 -0.1138 41 N1 2pz 0.0654 0.2058 -0.1717 -0.4744 -0.3378 0.0479 0.1128 -0.0576 -0.0332 -0.0788 42 N1 2pz 0.0741 0.2436 -0.1996 -0.5420 -0.4048 0.0989 0.1536 -0.1058 -0.0251 -0.1226 43 N2 1s -0.0104 0.0284 0.0538 0.0568 -0.1028 -0.0163 0.0296 -0.0172 0.0039 -0.0173 44 N2 2px -0.0456 0.1385 0.2599 0.2806 -0.5122 -0.0830 0.1412 -0.0975 0.0157 -0.0964 45 N2 2px -0.0450 0.1690 0.2768 0.2753 -0.5909 -0.1097 0.1572 -0.1471 0.0248 -0.1487 46 N2 2pz 0.0318 -0.1014 -0.1818 -0.1933 0.3677 0.0518 -0.0985 0.0660 -0.0185 0.0707 47 N2 2pz 0.0361 -0.1205 -0.2137 -0.2185 0.4367 0.0854 -0.1278 0.1122 -0.0132 0.1169 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0226 0.0172 0.0105 0.0099 0.0073 0.0053 0.0049 0.0041 0.0035 0.0034 1 FE 1s 0.2212 0.0070 -0.0108 -0.1364 -0.0017 0.3676 -0.0754 -0.0902 0.0127 0.1026 2 FE 1s 0.6069 0.0195 -0.0373 -0.4146 -0.0113 1.2788 -0.2689 -0.3762 0.0454 0.3752 3 FE 1s 0.1675 0.0036 0.0120 -0.0313 0.0190 -0.3801 0.1026 0.3335 -0.0125 -0.1140 4 FE 1s -2.1359 -0.0575 0.1005 1.7159 -0.0235 -4.0278 0.7465 0.2673 -0.2246 -1.9744 5 FE 1s 3.7877 0.0837 -0.0852 -5.5263 0.1310 -4.4096 0.6088 -3.6276 0.5341 6.4670 6 FE 1s 0.0669 0.0005 0.0021 -0.2391 0.0112 -0.6138 0.0987 -0.2363 0.0049 0.1358 7 FE 2px 0.0016 -0.0447 0.0342 -0.0030 -0.0342 -0.0221 -0.1153 0.0043 0.0454 -0.0062 8 FE 2px 0.0130 -0.3704 0.2997 -0.0266 -0.3084 -0.2112 -1.1140 0.0426 0.4681 -0.0654 9 FE 2px -0.0028 0.1220 -0.1735 0.0217 0.2482 0.2000 1.0505 -0.0395 -0.5286 0.0733 10 FE 2px -0.0500 0.9730 -0.8743 0.0699 0.9897 0.3004 1.4851 -0.0369 -1.1941 0.1141 11 FE 2px 0.0004 -0.0199 -0.1066 0.0002 -0.1939 0.1158 0.6505 -0.0356 0.3372 -0.0336 12 FE 2pz -0.0015 -0.0006 -0.0010 -0.0794 0.0036 -0.0902 0.0140 -0.0623 -0.0015 0.0167 13 FE 2pz -0.0160 -0.0055 -0.0086 -0.6898 0.0318 -0.8627 0.1339 -0.6281 -0.0154 0.1771 14 FE 2pz -0.0541 0.0025 0.0045 0.4632 -0.0235 0.7542 -0.1168 0.5599 0.0113 -0.2155 15 FE 2pz 0.5003 0.0204 -0.0051 1.4157 -0.0521 3.3725 -0.5268 1.6345 -0.0774 -1.2815 16 FE 2pz -0.6552 -0.0130 0.0128 1.2254 -0.0357 1.4680 -0.2166 0.9294 -0.0808 -1.0945 17 FE 3d0 -0.1403 -0.0049 -0.0090 -0.3731 0.0083 0.0637 0.0217 0.7284 0.0231 0.1342 18 FE 3d0 0.0642 0.0023 0.0158 0.5776 -0.0109 -0.2900 -0.0294 -1.8392 -0.0591 -0.3315 19 FE 3d0 -0.6456 -0.0204 0.0247 0.3433 0.0021 -1.0184 0.1641 -0.1947 -0.0281 -0.2411 20 FE 3d1+ 0.0022 -0.0503 -0.4097 -0.0122 -0.6879 0.0150 0.1340 -0.0043 -0.1470 0.0058 21 FE 3d1+ -0.0058 0.1262 0.7709 0.0285 1.5005 -0.0879 -0.5775 0.0238 0.2509 -0.0062 22 FE 3d1+ 0.0208 -0.3673 0.4792 -0.0312 -0.4794 -0.0293 -0.1661 0.0015 0.2865 -0.0342 23 FE 3d2+ 0.0087 -0.2074 -0.6604 0.0278 0.3196 -0.0559 -0.2599 0.0125 0.1120 -0.0110 24 FE 3d2+ -0.0095 0.2137 1.2143 -0.0531 -0.7063 0.1571 0.7817 -0.0384 -0.1901 0.0191 25 FE 3d2+ -0.0096 0.2263 0.0783 0.0046 0.0822 0.0373 0.1121 0.0001 -0.0712 0.0005 26 FE 4f0 -0.0055 -0.0009 -0.0006 0.0007 0.0011 -0.0069 -0.0051 -0.1041 -0.0010 -0.0306 27 FE 4f1+ -0.0001 -0.0062 0.0036 -0.0046 0.0109 -0.0063 0.0389 -0.0110 0.0027 0.0039 28 FE 4f2+ -0.0005 -0.0007 -0.0063 0.0040 0.0102 0.0149 0.0323 0.0093 -0.0207 -0.0002 29 FE 4f3+ -0.0043 0.0033 -0.0024 -0.0007 0.0044 0.0499 0.0142 -0.0268 -0.0190 -0.0203 30 O1 2pz 0.4551 -0.6581 0.0947 0.2039 0.1989 -0.1519 0.3262 0.1889 -0.0106 0.0295 31 O1 2pz -0.1435 0.3652 -0.0626 -0.2149 -0.0338 0.3402 -0.7935 -0.3084 0.1586 -0.0301 32 O1 2pz -0.5546 0.1021 0.0541 0.3690 -0.0650 0.2191 -0.8747 0.1212 0.1612 -0.6576 33 O23 2pz 0.8464 0.7086 -0.0685 0.3815 -0.2159 -0.4712 -0.1875 0.4069 0.0199 0.0481 34 O23 2pz -0.2618 -0.3879 0.0285 -0.4132 0.0537 1.0814 0.4930 -0.6957 -0.1622 -0.0111 35 O23 2pz -1.0969 -0.1448 -0.0440 0.7714 0.0434 0.9191 0.6718 0.1543 -0.3206 -1.2574 36 N1 1s 0.0912 -0.0276 0.0195 -0.1471 -0.0074 -0.0390 -0.0750 0.0002 -0.2295 -0.2594 37 N1 2px -0.1996 0.1078 0.0165 0.2594 0.0880 0.0397 0.1226 0.0296 0.3819 0.3923 38 N1 2px -0.2550 0.0005 -0.1158 0.3300 0.4044 -0.0472 -0.2035 0.2338 -0.6600 -0.9069 39 N1 2py -0.3409 0.0779 -0.1341 0.4520 0.0988 0.0617 0.1963 0.0529 0.6348 0.6816 40 N1 2py -0.4465 0.1641 0.0070 0.5589 0.4524 -0.0640 -0.2975 0.3995 -1.0553 -1.5852 41 N1 2pz -0.2532 0.0805 -0.0283 0.4479 0.0969 0.0420 0.1728 -0.0814 0.5191 0.5729 42 N1 2pz -0.3459 0.1516 -0.1448 0.2923 0.4930 0.1334 -0.2150 0.2519 -0.9379 -1.3193 43 N2 1s 0.0439 0.0323 -0.0236 -0.0726 0.0197 -0.0014 0.0860 -0.0105 0.1883 -0.1585 44 N2 2px 0.1902 0.1421 -0.1234 -0.2519 0.1747 0.0163 0.2528 -0.0621 0.6120 -0.4830 45 N2 2px 0.2450 0.1593 -0.0821 -0.2865 0.5967 -0.0376 -0.4090 -0.1751 -0.9749 1.0702 46 N2 2pz -0.1217 -0.0941 0.0419 0.2188 -0.1316 -0.0220 -0.1934 -0.0179 -0.4288 0.3490 47 N2 2pz -0.1597 -0.1611 0.1503 0.1110 -0.4907 0.1043 0.2028 0.0885 0.7394 -0.7796 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0022 0.0021 0.0020 0.0019 0.0018 0.0017 0.0010 0.0006 0.0006 0.0005 1 FE 1s 0.0143 0.3482 0.0753 -0.0389 0.2812 -0.0513 0.7038 -0.0075 0.0040 -0.0215 2 FE 1s 0.0759 1.4895 0.3357 -0.1797 1.2474 -0.2295 3.5211 -0.0365 0.0187 -0.0896 3 FE 1s -0.1251 -1.2903 -0.3439 0.2052 -1.2143 0.2296 -4.4109 0.0451 -0.0102 -0.0673 4 FE 1s 0.3372 -0.3194 0.2372 -0.2210 0.7649 -0.1608 7.6118 -0.0366 0.0756 -0.8495 5 FE 1s 0.9391 -6.5013 -0.3208 -0.2235 -2.6712 0.3273 9.6950 -0.2365 0.0729 2.1042 6 FE 1s 0.0888 -0.5300 -0.0199 -0.0139 -0.1065 0.0115 1.1441 0.0011 0.0535 -0.7497 7 FE 2px -0.0116 0.0006 0.0036 -0.0286 0.0101 0.0878 0.0002 -0.0032 -0.0099 -0.0009 8 FE 2px -0.1434 0.0112 0.0483 -0.3276 0.1274 1.1383 -0.0008 -0.1080 -0.1233 -0.0171 9 FE 2px 0.1980 -0.0190 -0.0628 0.4907 -0.1846 -1.6494 0.0011 0.1995 0.3236 0.0358 10 FE 2px -0.3838 0.0476 0.0506 -1.2620 0.3856 3.4090 0.0002 -0.8423 -2.8081 -0.2239 11 FE 2px 0.0149 0.0276 -0.0345 -0.1284 0.0517 0.4818 -0.0191 -0.2717 0.0651 -0.0142 12 FE 2pz -0.0154 0.0896 0.0034 0.0014 0.0374 -0.0064 -0.0370 0.0001 -0.0002 -0.0014 13 FE 2pz -0.1808 1.0526 0.0378 0.0072 0.4640 -0.0779 -0.6028 0.0054 -0.0062 0.0443 14 FE 2pz 0.2566 -1.4747 -0.0465 -0.0258 -0.6600 0.1045 1.1318 -0.0112 0.0058 -0.0057 15 FE 2pz -0.7725 3.8285 0.0059 0.2865 1.4627 -0.1815 -7.1532 0.0849 0.0461 -0.9193 16 FE 2pz -0.2848 1.7219 0.0594 0.0693 0.5770 -0.0633 -3.0585 0.0472 -0.0647 0.4068 17 FE 3d0 -0.0163 0.1158 0.0019 0.0199 0.1417 -0.0138 -0.2008 0.0050 0.0111 -0.2056 18 FE 3d0 0.0936 -0.5011 0.0052 -0.0790 -0.4666 0.0449 1.0473 -0.0239 -0.0454 0.8476 19 FE 3d0 0.1914 -0.7255 0.0193 -0.0387 0.0512 -0.0049 1.5585 0.0464 0.1347 -2.5704 20 FE 3d1+ -0.0091 0.0017 0.0136 -0.0360 0.0152 0.1594 0.0025 0.1880 -0.0287 0.0011 21 FE 3d1+ 0.0433 -0.0111 -0.0412 0.1675 -0.0649 -0.6371 -0.0140 -0.7485 0.2187 -0.0004 22 FE 3d1+ 0.2384 0.0487 0.0217 0.4178 -0.0538 -0.3147 0.0398 3.9225 2.4571 0.2494 23 FE 3d2+ 0.0025 -0.0036 0.0025 0.0457 -0.0152 -0.1396 0.0001 0.1823 -0.0257 0.0027 24 FE 3d2+ -0.0131 0.0118 -0.0133 -0.1672 0.0541 0.5028 0.0006 -0.7216 0.0164 -0.0148 25 FE 3d2+ -0.0615 0.0083 0.0314 -0.0648 0.0198 0.0706 0.0259 3.0811 -0.9882 0.0016 26 FE 4f0 0.3702 -0.6340 0.1794 -0.0510 1.1660 -0.1032 -0.2039 0.0006 -0.0081 0.0649 27 FE 4f1+ -0.0166 -0.0036 0.9722 0.9827 -0.0794 0.2649 0.0079 -0.0537 -0.0794 -0.0076 28 FE 4f2+ -1.0295 -0.2292 0.6635 -0.5851 0.0510 -0.2647 -0.0116 0.0038 0.1601 0.0070 29 FE 4f3+ -0.8619 -0.1859 -0.7464 0.7156 0.3373 0.1254 0.0862 -0.0028 -0.0076 0.0992 30 O1 2pz -0.0299 0.0732 0.0046 -0.0711 0.0726 0.1051 0.0030 0.0181 -0.3316 0.1764 31 O1 2pz 0.0861 -0.0935 -0.0440 0.3082 -0.1824 -0.5864 -0.3728 0.0189 1.1268 -0.5029 32 O1 2pz -0.0416 0.2540 0.0762 0.1594 0.0241 -0.9211 -0.6595 -1.1666 -0.4522 -0.3379 33 O23 2pz 0.0132 0.1477 0.0212 0.0667 0.1005 -0.1243 -0.0128 -0.0318 0.2855 0.4035 34 O23 2pz -0.1425 -0.1872 -0.0578 -0.2393 -0.1467 0.6359 -0.6956 0.0291 -0.9995 -1.2016 35 O23 2pz 0.0572 0.6707 0.0848 -0.2171 0.3237 0.8700 -1.3464 1.2226 0.4008 -0.5756 36 N1 1s 0.0099 -0.0390 0.0034 -0.0001 -0.0205 -0.0285 0.0623 0.0011 0.0010 -0.0042 37 N1 2px -0.0243 0.0949 0.0093 -0.0432 0.0751 0.1275 -0.0105 0.3755 -0.6493 0.2363 38 N1 2px -0.0539 0.3406 0.0365 -0.0387 0.2267 -0.0686 0.0000 -1.2002 -0.6326 -0.5008 39 N1 2py -0.0173 0.1627 0.0055 -0.0171 0.1129 0.0832 -0.0297 -0.4128 0.3431 0.4912 40 N1 2py -0.0528 0.6180 0.0751 -0.0497 0.4191 0.0748 0.0414 0.9891 -0.1859 -0.7285 41 N1 2pz -0.0242 0.1679 0.0021 -0.0078 0.1015 0.0760 -0.1141 0.3258 0.3539 -0.5021 42 N1 2pz -0.1047 0.5331 0.0748 -0.1338 0.2158 0.2317 -0.0889 -0.6344 -0.3816 0.2393 43 N2 1s 0.0078 -0.0158 0.0008 -0.0053 -0.0045 0.0274 0.0307 -0.0056 0.0011 -0.0036 44 N2 2px 0.0070 -0.0835 -0.0116 -0.0370 -0.0424 0.1550 0.0167 -0.1525 0.0165 -0.2783 45 N2 2px 0.0038 -0.3576 -0.0297 -0.0607 -0.2186 0.1532 -0.0089 0.2295 -0.5510 0.3979 46 N2 2pz -0.0174 0.0735 0.0054 0.0157 0.0358 -0.0925 -0.0582 -0.3083 -0.3113 -0.2932 47 N2 2pz 0.0271 0.2767 0.0050 0.1163 0.0623 -0.2962 -0.0387 0.6218 0.3431 0.1748 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0063 -0.0030 -0.0830 0.0040 -0.1349 -0.0060 -0.0001 -0.0142 0.0009 -0.0089 2 FE 1s 0.0342 -0.0180 -0.5390 0.0240 -0.9838 -0.0227 0.0040 0.2491 -0.0036 0.0520 3 FE 1s -0.0446 0.0302 0.9954 -0.0510 1.4707 0.1698 -0.0063 -0.4816 0.0081 -0.1249 4 FE 1s 0.0836 -0.0552 -1.7153 0.0526 -4.1259 -2.0820 0.0122 1.4956 0.0148 -1.0111 5 FE 1s -0.1162 0.1805 5.6009 0.4537 36.9271 0.1519 -0.1388 -12.1898 0.0617 3.3297 6 FE 1s -0.0158 -0.0090 -0.1688 0.0544 1.6048 -1.4955 -0.0114 -0.5409 -0.0033 0.4877 7 FE 2px -0.0121 -0.0027 0.0013 0.0148 -0.0001 -0.0004 -0.0223 -0.0005 0.0531 0.0016 8 FE 2px 0.3606 -0.0324 -0.0174 -0.2136 0.0101 -0.0020 0.0257 -0.0008 0.0057 0.0012 9 FE 2px -0.6763 0.0979 0.0391 0.4958 -0.0217 0.0049 -0.0994 0.0013 0.0549 0.0000 10 FE 2px 3.0463 -0.7014 -0.2232 -2.9322 0.1199 -0.0322 0.9866 -0.0080 -0.3280 -0.0080 11 FE 2px 1.7840 0.3498 -0.1013 -0.8284 0.0336 -0.0231 -0.5822 0.0050 -0.6647 -0.0066 12 FE 2pz -0.0010 -0.0002 -0.0057 0.0018 0.0402 -0.0558 -0.0013 -0.0184 -0.0006 0.0893 13 FE 2pz -0.0019 0.0041 0.1317 -0.0167 -0.2014 0.1626 0.0001 -0.0205 0.0004 0.0160 14 FE 2pz 0.0030 -0.0106 -0.3529 0.0415 0.4200 -0.4434 -0.0015 0.0393 -0.0015 0.0776 15 FE 2pz -0.0126 0.1035 3.2309 -0.3332 -1.7274 5.4723 0.0177 -0.3743 -0.0298 0.5103 16 FE 2pz 0.0459 -0.0098 -0.5119 -0.1695 -8.4073 2.3423 0.0373 2.4253 -0.0004 -1.1603 17 FE 3d0 -0.0038 -0.0003 0.0229 -0.0033 -0.0492 -0.1008 -0.0003 -0.0174 0.0000 -0.0091 18 FE 3d0 0.0158 -0.0036 -0.2784 0.0315 0.3150 0.4432 0.0007 0.0693 -0.0021 0.1227 19 FE 3d0 -0.0170 -0.0581 -0.8658 -0.0121 -4.5978 -7.7465 -0.0075 1.5785 0.1003 -3.8648 20 FE 3d1+ -0.1011 0.0234 -0.0018 -0.0398 0.0008 -0.0003 -0.0260 0.0001 -0.0101 -0.0002 21 FE 3d1+ 0.4772 -0.1152 0.0205 0.3186 -0.0084 0.0019 0.1247 0.0000 0.1279 0.0034 22 FE 3d1+ -1.7464 3.2077 -0.0816 0.2173 -0.0063 -0.0159 -1.1085 -0.0039 -1.8058 -0.0619 23 FE 3d2+ 0.1097 0.0737 -0.0070 -0.0468 0.0028 -0.0011 0.0203 -0.0001 0.0005 -0.0004 24 FE 3d2+ -0.4933 -0.4158 0.0358 0.2182 -0.0123 0.0058 -0.1016 0.0008 0.0284 0.0027 25 FE 3d2+ 1.2527 2.4714 -0.3313 -3.0487 0.1141 -0.0430 0.4731 -0.0134 -2.5021 -0.0791 26 FE 4f0 -0.0003 -0.0006 -0.0232 0.0009 -0.0033 0.0448 0.0012 -0.0040 0.0007 0.0064 27 FE 4f1+ 0.0105 -0.0195 -0.0005 -0.0333 0.0010 0.0006 0.0167 -0.0007 -0.0189 -0.0011 28 FE 4f2+ 0.0197 0.0485 0.0027 0.0689 -0.0018 -0.0021 -0.0184 0.0005 -0.0119 0.0004 29 FE 4f3+ -0.0019 -0.0022 -0.0648 0.0068 0.0060 -0.0241 -0.0010 0.0012 0.0000 -0.0143 30 O1 2pz -0.2077 -0.1272 -0.2054 -0.1759 -0.0648 -0.0455 0.0215 0.0206 -0.0375 0.0230 31 O1 2pz 0.4861 0.4827 0.7954 0.7618 0.2762 0.1763 -0.1307 -0.1397 0.2114 -0.1910 32 O1 2pz -2.4160 -1.9018 -1.5084 0.8310 -4.2368 -2.6910 -0.0910 1.5170 0.6545 -0.7111 33 O23 2pz 0.2046 0.1102 -0.3871 0.2204 -0.1434 -0.0934 -0.0213 0.0422 0.0349 0.0492 34 O23 2pz -0.4882 -0.4194 1.4752 -0.9312 0.6190 0.3571 0.1284 -0.2843 -0.1919 -0.3971 35 O23 2pz 2.3857 1.7242 -3.4672 -0.7026 -8.3190 -5.4952 0.1145 3.0224 -0.6386 -1.4975 36 N1 1s -0.0768 0.0232 0.0168 0.0836 0.3929 -0.1987 1.1701 1.5895 0.0657 0.1079 37 N1 2px 0.1447 0.2124 0.4480 1.1916 -0.0189 -0.0765 -0.0778 0.1025 -0.8597 0.2343 38 N1 2px 0.7293 -0.8650 0.3000 1.3764 -1.1270 -0.6722 0.4013 0.1842 2.6678 -0.8425 39 N1 2py -0.2784 0.4962 0.5480 -0.6286 0.0169 -0.1419 0.1203 0.1843 0.7120 0.4537 40 N1 2py -0.1111 1.1182 0.1355 -1.3957 -1.8417 -1.1960 0.0426 0.2959 -2.0854 -1.6356 41 N1 2pz 0.0866 -0.6422 -0.7476 0.0193 0.4068 0.4456 0.2200 0.1897 -0.3231 -0.8437 42 N1 2pz 0.1929 -1.1580 -1.1426 0.0921 -0.3194 1.3968 -0.0081 0.0555 0.9139 3.0223 43 N2 1s 0.0716 -0.0241 0.0006 -0.0693 0.1973 -0.0965 -1.1604 0.8016 -0.0782 0.0519 44 N2 2px -0.1836 0.5052 -0.3541 0.1349 -0.0115 0.0815 0.0624 -0.1036 0.2098 -0.2405 45 N2 2px 0.2613 0.5343 -0.2096 -0.4132 1.1117 0.6746 0.2363 -0.1817 -0.5376 0.8804 46 N2 2pz -0.1079 0.6113 -0.3867 0.0853 0.1953 0.2258 -0.2219 0.0995 0.3609 -0.4004 47 N2 2pz -0.1973 1.1155 -0.6263 0.0267 -0.1548 0.6859 0.0234 0.0207 -1.0504 1.4534 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0012 -0.0193 -0.0263 0.0022 2.4363 0.0880 0.1117 2 FE 1s 0.0000 -0.0436 -0.0616 0.0017 2.5260 0.1059 0.1486 3 FE 1s -0.0009 0.0688 0.0991 0.0000 -1.6182 -0.1005 -0.1395 4 FE 1s -0.0080 -0.2165 -0.3173 -0.0006 1.5699 -0.6168 0.8845 5 FE 1s -0.0901 -1.7002 -2.4546 0.0176 -2.3848 15.1553 -15.1607 6 FE 1s -0.0082 -0.1548 -0.2254 -0.0133 0.3698 1.1773 -10.0338 7 FE 2px 0.1968 1.4384 -0.9859 0.1999 0.0006 0.0008 -0.0001 8 FE 2px 0.0610 0.9960 -0.6825 0.1471 0.0003 0.0003 0.0000 9 FE 2px 0.1084 -0.6102 0.4177 -0.1091 0.0000 0.0004 -0.0001 10 FE 2px -0.9279 0.7400 -0.5023 0.4289 -0.0010 -0.0045 0.0005 11 FE 2px -0.3612 -0.3051 0.2329 5.9361 -0.0052 -0.0021 -0.0076 12 FE 2pz 0.0039 0.9961 1.4530 -0.0058 0.0123 -0.0576 0.0123 13 FE 2pz 0.0033 0.6865 1.0016 -0.0039 -0.0062 -0.0494 0.0113 14 FE 2pz -0.0030 -0.4201 -0.6128 0.0020 0.0505 0.0544 -0.0166 15 FE 2pz 0.0267 0.7688 1.1183 0.0014 -0.7542 -0.2260 0.2372 16 FE 2pz 0.0297 0.4722 0.6814 0.0061 0.3359 -7.5248 8.3715 17 FE 3d0 0.0001 0.0040 0.0058 0.0000 -0.0185 0.0003 -0.0038 18 FE 3d0 -0.0003 -0.0449 -0.0653 0.0002 0.1093 0.0005 0.0176 19 FE 3d0 -0.0366 -0.1292 -0.1929 -0.0044 0.5582 -0.0360 0.3562 20 FE 3d1+ -0.0041 0.0031 -0.0021 -0.0012 0.0000 -0.0001 0.0000 21 FE 3d1+ 0.0304 -0.0200 0.0135 -0.0097 0.0002 0.0006 -0.0003 22 FE 3d1+ 1.4778 -0.2605 0.1705 -1.2318 0.0014 0.0008 0.0024 23 FE 3d2+ 0.0119 0.0015 -0.0011 -0.0090 0.0000 0.0000 0.0001 24 FE 3d2+ -0.0926 -0.0049 0.0037 0.0378 0.0001 0.0000 -0.0003 25 FE 3d2+ 0.3521 0.1225 -0.0777 1.1155 -0.0010 -0.0041 -0.0002 26 FE 4f0 0.0006 0.0041 0.0067 -0.0001 -0.0052 -0.0021 0.0000 27 FE 4f1+ 0.0063 0.0047 -0.0043 -0.0041 0.0000 -0.0003 0.0000 28 FE 4f2+ 0.0063 -0.0040 0.0033 0.0120 0.0000 0.0001 0.0000 29 FE 4f3+ -0.0002 0.0001 -0.0023 0.0003 0.0036 -0.0034 0.0022 30 O1 2pz -0.0417 0.0074 0.0015 -0.0041 0.0074 0.0078 0.0013 31 O1 2pz 0.3016 -0.0750 0.0786 0.0285 -0.0923 -0.0615 -0.0066 32 O1 2pz -0.9185 0.0728 0.0867 -1.4873 0.3194 -0.2056 0.5604 33 O23 2pz 0.0423 0.0014 0.0116 0.0032 0.0150 0.0166 0.0025 34 O23 2pz -0.3055 0.1154 -0.0211 -0.0250 -0.1853 -0.1275 -0.0125 35 O23 2pz 0.9155 0.1260 0.1977 1.4690 0.6355 -0.4100 1.1165 36 N1 1s -0.1563 -0.0310 -0.0379 0.2857 0.0522 -0.2771 0.0323 37 N1 2px -0.7324 0.0662 -0.0429 0.1239 0.0051 -0.0347 -0.0249 38 N1 2px 1.4820 -0.1154 0.1871 -0.7118 0.0845 0.1619 0.1469 39 N1 2py -0.0401 -0.0041 0.0022 0.0511 0.0084 -0.0566 -0.0425 40 N1 2py 0.1828 0.2072 0.0601 -0.3617 0.1461 0.2665 0.2548 41 N1 2pz 0.4645 -0.0020 0.0644 0.0778 0.0011 -0.1512 0.0476 42 N1 2pz -1.2225 0.1703 -0.1603 -0.5528 0.0915 1.0333 -0.4584 43 N2 1s 0.1591 -0.0114 -0.0254 -0.2878 0.0262 -0.1390 0.0172 44 N2 2px -0.4075 0.0301 -0.0193 0.1076 -0.0053 0.0328 0.0248 45 N2 2px 0.9181 -0.0431 -0.0908 -0.6696 -0.0830 -0.1552 -0.1460 46 N2 2pz -0.4738 0.0469 -0.0004 -0.0758 0.0001 -0.0763 0.0244 47 N2 2pz 1.2618 -0.2032 0.1179 0.5451 0.0461 0.5185 -0.2309 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9900 1.9850 1.9712 1.0013 1.0013 0.0169 0.0077 0.0067 0.0048 0.0035 1 FE 2py 0.1338 0.0819 0.0284 -0.0022 -0.0010 0.0465 -0.0489 -0.0235 -0.1140 0.0463 2 FE 2py 0.8837 0.5497 0.1955 -0.0162 -0.0071 0.3861 -0.4414 -0.2206 -1.1044 0.4770 3 FE 2py 0.4580 0.3057 0.0745 0.0057 0.0081 -0.1303 0.3318 0.1622 1.0509 -0.5383 4 FE 2py 0.0258 -0.0080 -0.2138 0.0731 0.0489 -1.0101 1.2999 0.3149 1.4307 -1.1939 5 FE 2py 0.1825 -0.3911 0.0782 -0.0758 -0.0632 0.0145 -0.0841 0.2989 0.6286 0.3345 6 FE 3d2- 0.0089 -0.0395 0.1165 1.2228 -0.3423 -0.1407 -0.6365 -0.3190 0.3377 -0.1179 7 FE 3d2- 0.0219 -0.0606 0.0790 0.3129 -0.1030 0.0956 1.2641 0.4675 -0.9162 0.2035 8 FE 3d2- -0.0232 0.0423 0.0483 -0.0292 0.0031 0.2093 -0.0306 0.0772 -0.1483 0.0699 9 FE 3d1- 0.0219 -0.0660 0.1110 0.3569 1.2274 0.0082 -0.3227 0.7396 0.0246 -0.1441 10 FE 3d1- 0.0391 -0.0935 0.0820 0.0790 0.3211 -0.0527 0.7703 -1.5819 -0.3578 0.2478 11 FE 3d1- 0.1694 -0.3712 0.1615 -0.1423 -0.1344 0.3992 -0.6341 -0.0822 -0.1066 0.2701 12 FE 4f3- -0.0020 -0.0018 0.0000 -0.0001 -0.0001 0.0050 -0.0079 -0.0025 -0.0324 0.0249 13 FE 4f2- -0.0005 -0.0018 -0.0028 0.0009 0.0002 0.0007 -0.0132 -0.0038 -0.0360 0.0255 14 FE 4f1- 0.0005 0.0003 0.0010 -0.0003 0.0001 0.0085 -0.0023 -0.0075 0.0190 0.0120 15 O23 2pz -0.1336 0.0886 0.7893 -0.1695 -0.0718 -1.1902 -0.2736 0.1496 -0.5044 0.0246 16 O23 2pz -0.1372 0.1293 0.6358 -0.1574 -0.0662 0.6732 0.0683 0.1363 1.1983 -0.2778 17 O23 2pz 0.1276 -0.2998 0.1697 -0.0895 -0.0848 0.2078 0.1930 0.2830 1.4083 -0.3859 18 N1 1s 0.0838 -0.1737 0.0442 -0.0271 -0.0226 0.0556 -0.0453 -0.0339 -0.1428 -0.3497 19 N1 2px -0.2075 0.4385 -0.1006 0.0819 0.0590 -0.1007 0.1863 0.0715 0.2008 0.5608 20 N1 2px -0.1880 0.4009 -0.1190 0.1008 0.0806 -0.1695 0.3720 -0.2962 -0.2964 -0.9046 21 N1 2py -0.3519 0.7473 -0.1866 0.1358 0.1129 -0.2276 0.2875 0.0227 0.3786 0.9877 22 N1 2py -0.4414 0.9311 -0.2147 0.2295 0.1867 -0.2149 0.8188 -0.5199 -0.5590 -1.6082 23 N1 2pz -0.2941 0.6221 -0.1451 0.1066 0.0963 -0.1576 0.2063 -0.0317 0.3416 0.7941 24 N1 2pz -0.3497 0.7450 -0.2033 0.1905 0.1598 -0.2903 0.8152 -0.3644 -0.3484 -1.3955 25 N2 2py 0.0037 -0.0059 -0.0063 -0.0030 0.0053 -0.0266 -0.0172 -0.0507 0.0152 0.0075 26 N2 2py -0.0584 0.1188 -0.0043 0.0274 0.0236 0.0411 0.0860 -0.0044 -0.0272 -0.0212 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0004 0.0004 0.0003 0.0002 1 FE 2py -0.0077 -0.0259 0.0042 -0.0890 0.0104 0.0017 -0.0001 0.0119 -0.0026 -0.0160 2 FE 2py -0.0984 -0.3022 0.0400 -1.1528 0.1390 0.1134 0.0033 -0.3596 -0.0521 0.2076 3 FE 2py 0.1327 0.4457 -0.0674 1.6714 -0.3537 -0.1954 -0.0037 0.6750 0.1436 -0.4848 4 FE 2py -0.2249 -1.0736 0.2690 -3.4519 2.9222 0.6107 -0.0125 -3.0536 -0.9642 2.8967 5 FE 2py 0.0265 -0.0823 0.0715 -0.4902 -0.0283 0.3837 0.0195 -1.7679 0.3195 0.8749 6 FE 3d2- 0.0021 -0.0331 0.0186 -0.1391 0.0044 0.1760 0.0022 0.1135 -0.0842 -0.0591 7 FE 3d2- -0.0002 0.1203 -0.0647 0.5033 -0.1019 -0.6613 -0.0060 -0.5037 0.4605 0.2815 8 FE 3d2- 0.0404 0.0985 0.0226 0.1103 -0.4982 2.8063 0.0446 1.2857 -2.4679 -3.4140 9 FE 3d1- 0.0013 -0.0359 -0.0058 -0.1622 0.0022 -0.1875 -0.0040 0.0947 0.0285 0.0485 10 FE 3d1- 0.0057 0.1571 0.0018 0.6527 -0.1086 0.7522 0.0183 -0.4546 -0.1243 -0.3598 11 FE 3d1- 0.2239 0.3521 -0.1292 0.2607 -3.0008 -3.2839 -0.0185 1.7242 3.4667 0.1685 12 FE 4f3- 1.1341 -0.8199 0.0912 0.1638 0.0019 -0.0003 0.0526 0.0014 -0.0026 0.0017 13 FE 4f2- 0.7343 1.0308 0.5523 -0.2462 0.1571 -0.0268 -0.0039 0.0178 -0.0546 0.0680 14 FE 4f1- 0.3906 0.3634 -1.2953 -0.1637 0.0833 0.0422 -0.0003 -0.0116 -0.0271 0.0302 15 O23 2pz 0.0361 0.0983 -0.0350 0.1953 -0.5314 0.1323 0.0137 -0.3471 0.2445 -0.3214 16 O23 2pz -0.1329 -0.4265 0.1038 -1.0572 1.8525 -0.2974 -0.0417 0.8103 -0.9442 1.3798 17 O23 2pz 0.1390 -0.2121 0.1217 -1.6252 -1.0178 -1.4319 0.0248 -4.1411 3.3075 1.7304 18 N1 1s -0.0032 0.0036 -0.0024 0.0507 0.0034 -0.0160 0.0015 0.1245 0.0517 -0.1275 19 N1 2px 0.0066 -0.0124 0.0109 -0.0980 -0.3159 0.5229 -0.9644 0.3109 0.3936 0.5972 20 N1 2px 0.0565 -0.0893 0.0046 -0.1566 0.0634 -0.8232 -0.9743 0.1069 1.0671 1.4620 21 N1 2py -0.0095 -0.0467 0.0193 -0.2523 0.2474 0.0697 0.5586 0.2131 0.7832 -0.4950 22 N1 2py -0.0478 -0.0636 0.0099 -0.1401 0.9537 -0.0058 0.5441 -0.5831 0.4053 0.1718 23 N1 2pz 0.0069 -0.0149 0.0095 -0.1613 -0.6592 -0.5143 0.0039 -0.2143 -1.0334 0.0183 24 N1 2pz -0.0575 -0.1924 0.0186 -0.4610 0.7617 0.8246 0.0059 -0.3593 -2.0185 -0.2136 25 N2 2py -0.0023 -0.0187 0.0008 -0.0403 0.3692 -0.3887 -0.5789 -0.1756 0.0486 -0.7522 26 N2 2py 0.0195 -0.0226 0.0071 0.0776 0.3870 0.7423 -0.5476 -0.3945 -0.7188 -1.1900 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py -0.0002 -0.0209 0.0556 -0.1918 1.7487 0.1568 2 FE 2py 0.0000 0.0256 0.0062 -0.0582 1.2111 0.1172 3 FE 2py -0.0011 -0.0980 0.0566 -0.1093 -0.7421 -0.0905 4 FE 2py 0.0091 0.9810 -0.3437 0.9279 0.9040 0.4022 5 FE 2py 0.0139 -0.5808 -0.6697 0.3208 -0.2395 5.9403 6 FE 3d2- -0.0003 -0.0202 -0.0014 0.0124 -0.0016 0.0090 7 FE 3d2- 0.0007 0.1018 -0.0290 -0.0953 0.0059 -0.0416 8 FE 3d2- -0.0167 -0.4562 2.5230 0.4135 -0.1784 -1.0686 9 FE 3d1- 0.0005 -0.0256 -0.0096 0.0033 0.0038 -0.0017 10 FE 3d1- -0.0035 0.1236 0.1290 -0.0251 -0.0250 -0.0050 11 FE 3d1- 0.0099 -1.1141 -1.7915 -1.5306 -0.3343 -1.2608 12 FE 4f3- -0.0440 0.0006 0.0004 0.0021 -0.0016 -0.0019 13 FE 4f2- 0.0008 0.0183 0.0111 0.0079 0.0049 -0.0123 14 FE 4f1- -0.0002 0.0161 -0.0181 -0.0046 0.0053 -0.0041 15 O23 2pz -0.0020 -0.0367 0.0653 -0.0722 -0.0090 0.0071 16 O23 2pz 0.0075 0.2205 -0.3660 0.5219 0.1831 -0.0528 17 O23 2pz 0.0099 0.1801 -1.1120 -1.6343 0.0533 2.5252 18 N1 1s -0.0229 2.0158 0.0955 0.2892 0.0045 0.4948 19 N1 2px -1.0999 0.1190 0.7211 0.0546 -0.0030 0.0523 20 N1 2px 1.5293 0.0378 -2.1254 -0.2326 0.1291 -0.3838 21 N1 2py 0.6303 0.0568 -0.0302 0.7862 0.0764 0.1846 22 N1 2py -0.8791 0.4527 0.2204 -1.7047 -0.0678 -1.1363 23 N1 2pz -0.0008 0.3823 -0.5938 -0.8230 -0.0616 0.1302 24 N1 2pz -0.0048 -0.0291 1.7187 2.2028 0.3735 -0.9341 25 N2 2py -0.6366 -0.0928 -0.6414 0.3428 0.0404 0.0476 26 N2 2py 0.8701 0.2241 1.9537 -0.6454 -0.1447 -0.2373 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4910 0.4821 0.9655 1.8255 3.6467 0.1251 0.0625 2px 4.2630 0.0000 0.0000 1.5223 3.6567 1.1519 2.3992 2pz 4.7714 0.0000 0.0000 1.6446 3.3099 2.4439 1.2187 3d0 1.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.6856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.8248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2713 0.0000 0.0000 1.9167 3.2455 3.5851 -0.0341 3d2- 2.1499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.8322 0.4821 0.9655 6.9090 13.8588 7.3060 3.6464 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.02128966 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.02015582 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.59447939 0.00000000 0.00000000 -214.77872854 0.00000000 -452.84858578 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.54835040 0.00000000 0.00000000 -30.74095695 0.00000000 3.94921258 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.21917777 0.00000000 0.00000000 118.94280405 0.00000000 -238.16198182 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.15247821 0.00000000 0.00000000 -17.44138805 0.00000000 34.59386626 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00027185 0.00026850 -0.00050966 0.00025408 -0.00025892 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM -0.00143282 0.00147409 -0.00142953 0.00146786 0.00007960 ATVX 0.00005888 -0.00022038 0.00017148 -0.00020363 -0.00019365 AIVX -0.00017667 0.00015182 -0.00009539 0.00011780 -0.00000244 VJAIP 0.00001941 0.00000000 0.00000000 0.00000000 0.00001941 VJAIM -0.00001260 0.00000000 0.00000000 0.00000000 -0.00001260 BVATP -0.00011209 0.00012726 -0.00010832 0.00012604 0.00003290 BVATM 0.00027177 -0.00026802 0.00027089 -0.00026852 0.00000612 BJATP 0.00000242 0.00000000 0.00000000 0.00000000 0.00000242 BJATM 0.00002815 0.00000000 0.00000000 0.00000000 0.00002815 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: -0.00162540 0.00153327 -0.00170053 0.00149365 -0.00029901 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00035878 -0.00009900 0.00066897 -0.00008255 0.00012864 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM 0.00139764 -0.00149349 0.00143415 -0.00149029 -0.00015199 ATVX -0.00077742 0.00021249 -0.00019717 0.00019696 -0.00056514 AIVX 0.00006519 -0.00022513 0.00023426 -0.00021804 -0.00014372 VJAIP 0.00027506 0.00000000 0.00000000 0.00000000 0.00027506 VJAIM 0.00014975 0.00000000 0.00000000 0.00000000 0.00014975 BVATP 0.00010909 -0.00012487 0.00010595 -0.00012271 -0.00003253 BVATM -0.00027229 0.00027406 -0.00027879 0.00027705 0.00000003 BJATP -0.00021920 0.00000000 0.00000000 0.00000000 -0.00021920 BJATM -0.00022465 0.00000000 0.00000000 0.00000000 -0.00022465 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00014438 -0.00145593 0.00196738 -0.00143958 -0.00078375 ******************************************************************************** Single-state initialization phase begins for state 3 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6819 -3.1216 -3.1103 -1.5559 -1.5315 -0.9722 -0.9085 -0.8262 -0.7995 -0.7507 1 FE 1s 0.6129 -0.0011 -0.0001 -0.0386 -0.0093 -0.0810 0.0069 -0.0534 0.0038 -0.0010 2 FE 1s 1.0868 -0.0027 -0.0005 -0.0804 -0.0193 -0.1741 0.0148 -0.0967 0.0070 -0.0018 3 FE 1s 0.7213 0.0004 0.0004 -0.0648 -0.0157 -0.1414 0.0131 -0.1655 0.0118 -0.0034 4 FE 1s 0.0237 0.0028 0.0008 0.1686 0.0406 0.2420 -0.0191 0.0396 -0.0037 -0.0005 5 FE 1s -0.0081 -0.0024 -0.0008 -0.0135 -0.0029 -0.0568 0.0038 0.0250 -0.0014 0.0014 6 FE 1s 0.0007 -0.0001 0.0000 -0.0039 -0.0009 0.0117 -0.0015 0.0472 -0.0033 0.0010 7 FE 2px 0.0000 -0.0378 0.1533 0.0022 -0.0087 0.0010 0.0127 -0.0008 -0.0115 0.0051 8 FE 2px -0.0001 -0.2506 1.0169 0.0155 -0.0612 0.0075 0.0906 -0.0058 -0.0821 0.0367 9 FE 2px -0.0001 -0.1318 0.5351 0.0048 -0.0190 0.0023 0.0303 -0.0053 -0.0637 0.0523 10 FE 2px 0.0001 -0.0015 0.0049 -0.0113 0.0456 -0.0053 -0.0722 0.0081 0.1056 -0.0653 11 FE 2px 0.0002 0.0000 0.0002 0.0007 -0.0028 0.0003 -0.0004 0.0202 0.2121 -0.2224 12 FE 2pz -0.0001 -0.1526 -0.0376 0.0097 0.0023 0.0152 -0.0010 -0.0167 0.0011 -0.0004 13 FE 2pz -0.0007 -1.0122 -0.2494 0.0677 0.0161 0.1080 -0.0073 -0.1190 0.0082 -0.0026 14 FE 2pz 0.0005 -0.5377 -0.1327 0.0267 0.0064 0.0309 -0.0015 -0.1043 0.0075 -0.0023 15 FE 2pz -0.0009 -0.0054 -0.0009 -0.0632 -0.0153 -0.0432 0.0003 0.2922 -0.0211 0.0059 16 FE 2pz 0.0010 0.0025 0.0007 0.0102 0.0024 0.0427 -0.0051 0.1796 -0.0133 0.0036 17 FE 3d0 0.0016 0.0017 0.0004 0.0042 0.0011 0.0494 -0.0045 -0.0087 -0.0013 -0.0004 18 FE 3d0 0.0016 0.0045 0.0011 0.0057 0.0014 0.0344 -0.0032 0.0128 -0.0018 0.0003 19 FE 3d0 0.0002 -0.0077 -0.0024 0.0106 0.0028 0.0003 -0.0002 0.0267 -0.0014 0.0012 20 FE 3d1+ 0.0001 -0.0004 0.0015 0.0084 -0.0323 0.0107 0.1249 0.0063 0.0483 -0.0806 21 FE 3d1+ 0.0000 0.0000 0.0009 0.0075 -0.0293 0.0054 0.0627 0.0070 0.0608 -0.0896 22 FE 3d1+ 0.0001 -0.0003 0.0015 -0.0003 0.0006 0.0023 0.0311 0.0134 0.1386 -0.1488 23 FE 3d2+ 0.0000 0.0003 -0.0009 -0.0055 0.0216 -0.0039 -0.0483 -0.0067 -0.0966 -0.0318 24 FE 3d2+ 0.0007 0.0001 -0.0005 -0.0047 0.0171 -0.0026 -0.0196 -0.0068 -0.0844 -0.0072 25 FE 3d2+ -0.0003 -0.0004 0.0014 -0.0020 0.0075 -0.0045 -0.0506 -0.0161 -0.1654 0.1550 26 FE 4f0 -0.0003 -0.0009 -0.0002 0.0010 0.0002 -0.0001 0.0001 -0.0008 0.0010 -0.0008 27 FE 4f1+ 0.0000 -0.0003 0.0010 -0.0003 0.0010 -0.0004 -0.0034 -0.0006 0.0003 -0.0001 28 FE 4f2+ -0.0001 -0.0002 -0.0005 0.0005 -0.0017 0.0003 0.0022 0.0009 0.0012 0.0038 29 FE 4f3+ -0.0001 0.0003 0.0005 0.0013 0.0003 0.0007 -0.0001 -0.0010 0.0001 0.0000 30 H1 1s 0.0003 0.0006 0.0000 0.0405 0.1121 -0.1113 0.2002 0.0265 0.0087 0.0441 31 H1 1s -0.0004 0.0009 -0.0003 -0.0027 0.0115 -0.0421 0.0861 0.0572 0.0860 -0.0542 32 H2 1s 0.0003 0.0009 0.0004 0.1510 -0.0644 -0.2701 -0.1696 0.0477 -0.0127 -0.0416 33 H2 1s -0.0012 0.0012 0.0009 0.0029 -0.0113 -0.1044 -0.0753 0.0886 -0.0956 0.0583 34 O1 1s -0.0004 -0.0019 -0.0041 -0.1572 -0.4110 -0.0021 0.0558 0.0289 0.0263 0.0104 35 O1 1s -0.0003 0.0024 0.0067 0.1782 0.4814 0.0105 -0.0988 -0.0285 0.0091 -0.1038 36 O1 2px -0.0003 -0.0020 -0.0042 0.0058 0.0338 -0.2315 0.4166 0.0651 0.0277 0.0800 37 O1 2px -0.0001 -0.0031 -0.0032 0.0044 0.0059 -0.1849 0.3457 0.0261 -0.0069 0.0948 38 O1 2px 0.0017 -0.0002 -0.0003 0.0192 0.0180 -0.0101 0.0620 -0.0354 -0.1001 0.1066 39 O23 1s -0.0013 -0.0070 0.0023 -0.5738 0.2302 -0.0160 -0.0531 0.0498 -0.0315 -0.0081 40 O23 1s 0.0000 0.0088 -0.0035 0.6628 -0.2742 0.0438 0.0931 -0.0622 -0.0040 0.1005 41 O23 2px 0.0007 0.0033 0.0001 -0.0171 0.0174 0.2741 0.0694 -0.0397 0.4616 0.5792 42 O23 2px 0.0005 0.0032 0.0026 -0.0052 0.0026 0.2213 0.0643 -0.0114 0.3479 0.5156 43 O23 2px -0.0019 0.0003 0.0003 -0.0241 0.0024 0.0152 0.0049 0.0056 -0.1854 0.3400 44 O23 2py 0.0011 0.0062 -0.0025 -0.0262 0.0170 0.4900 0.3671 -0.1114 -0.2228 -0.2484 45 O23 2py 0.0006 0.0071 -0.0016 -0.0079 0.0001 0.3949 0.3027 -0.0510 -0.2052 -0.1911 46 O23 2py -0.0028 0.0006 -0.0003 -0.0407 0.0008 0.0313 0.0627 0.0473 -0.0147 -0.0709 47 N1 1s 0.0021 -0.0026 0.0010 0.0041 0.0002 0.0260 0.0043 0.1594 0.0718 -0.0723 48 N1 2px 0.0000 0.0018 -0.0004 -0.0063 0.0000 -0.0589 -0.0110 -0.3821 -0.1780 0.1732 49 N1 2px -0.0011 0.0017 -0.0030 -0.0002 -0.0144 -0.0421 -0.0023 -0.3295 -0.3075 0.2997 50 N1 2py -0.0001 0.0032 -0.0010 -0.0103 -0.0021 -0.1019 -0.0181 -0.6627 -0.3193 0.3191 51 N1 2py -0.0018 0.0020 -0.0008 -0.0075 0.0026 -0.0750 -0.0304 -0.5528 -0.3466 0.3247 52 N1 2pz 0.0000 0.0024 -0.0009 -0.0092 -0.0019 -0.0838 -0.0137 -0.5306 -0.2681 0.2562 53 N1 2pz -0.0022 0.0065 0.0001 -0.0054 -0.0019 -0.0815 -0.0181 -0.6533 -0.2768 0.2942 54 N2 1s 0.0010 -0.0007 -0.0018 0.0017 0.0014 0.0117 -0.0098 0.0682 -0.0881 0.0773 55 N2 2px -0.0004 -0.0012 -0.0023 0.0053 0.0029 0.0529 -0.0468 0.3245 -0.4440 0.3867 56 N2 2px 0.0004 -0.0004 -0.0028 0.0042 -0.0018 0.0367 -0.0474 0.2534 -0.5190 0.4509 57 N2 2pz 0.0003 0.0007 0.0017 -0.0043 -0.0018 -0.0378 0.0317 -0.2233 0.3222 -0.2725 58 N2 2pz -0.0007 0.0027 0.0025 -0.0027 -0.0007 -0.0363 0.0377 -0.2815 0.3438 -0.3150 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0246 -0.7055 -1.0538 -0.1872 -0.1546 -0.1427 -0.0897 -0.0707 -0.0409 -0.0117 1 FE 1s -0.0003 0.0003 0.0020 -0.0356 -0.0005 0.0164 -0.0544 0.0016 -0.0005 0.0038 2 FE 1s -0.0005 0.0009 0.0035 -0.0838 -0.0007 0.0280 -0.1239 0.0037 -0.0014 0.0084 3 FE 1s -0.0017 0.0002 0.0063 -0.0593 -0.0021 0.0671 -0.1136 0.0031 0.0004 0.0083 4 FE 1s 0.0164 -0.0032 -0.0597 0.5400 0.0087 -0.1301 1.0552 -0.0084 -0.0034 -1.2721 5 FE 1s -0.0029 0.0010 0.0106 0.0574 -0.0164 0.7968 2.6015 -0.0755 0.0647 -0.2162 6 FE 1s -0.0009 0.0000 0.0031 0.9378 -0.0002 -0.4328 -1.7764 0.0387 -0.0261 0.3667 7 FE 2px 0.0014 -0.0021 0.0004 0.0001 0.0055 0.0001 0.0001 0.0048 0.0017 0.0007 8 FE 2px 0.0103 -0.0149 0.0030 0.0004 0.0401 0.0008 0.0010 0.0349 0.0124 0.0054 9 FE 2px 0.0017 0.0117 0.0005 -0.0001 -0.0185 -0.0009 0.0007 0.0274 0.0141 0.0026 10 FE 2px -0.0182 -0.0118 -0.0052 -0.0004 0.5469 0.0269 -0.0314 -1.0316 0.1539 -0.0460 11 FE 2px 0.0079 -0.0765 0.0020 -0.0037 -1.9004 -0.0724 0.0537 1.4016 -0.7659 0.1521 12 FE 2pz 0.0005 0.0000 -0.0018 0.0004 0.0003 -0.0054 0.0034 0.0000 0.0001 -0.0104 13 FE 2pz 0.0036 -0.0001 -0.0132 0.0027 0.0019 -0.0393 0.0245 0.0001 0.0006 -0.0757 14 FE 2pz 0.0010 -0.0002 -0.0035 0.0469 -0.0006 0.0201 0.0715 -0.0020 0.0016 -0.0277 15 FE 2pz -0.0088 0.0006 0.0315 -0.4330 0.0103 -0.4524 -0.7134 0.0091 -0.0225 1.1125 16 FE 2pz 0.0039 -0.0001 -0.0145 0.4341 -0.0736 2.3175 0.5434 0.0227 0.0585 -3.0868 17 FE 3d0 0.3176 -0.0034 -1.1542 -0.0223 0.0008 -0.0292 -0.0317 0.0005 0.0041 -0.1115 18 FE 3d0 0.1068 -0.0007 -0.3851 -0.0182 0.0001 -0.0068 -0.0312 0.0010 0.0016 -0.1349 19 FE 3d0 0.0100 0.0000 -0.0351 0.0945 0.0105 -0.3618 0.3523 -0.0182 -0.0223 1.4544 20 FE 3d1+ -0.6650 1.0350 -0.1864 -0.0010 0.0094 0.0009 -0.0031 -0.0456 0.0988 0.0049 21 FE 3d1+ -0.2134 0.3179 -0.0596 0.0011 -0.0325 -0.0017 0.0028 0.0461 0.0294 0.0039 22 FE 3d1+ 0.0095 -0.0994 0.0028 0.0036 0.2572 0.0071 0.0050 0.1924 -0.1167 -0.0465 23 FE 3d2+ -0.9804 -0.7131 -0.2685 0.0006 0.0269 0.0004 0.0016 0.0657 0.0467 0.0049 24 FE 3d2+ -0.3082 -0.2160 -0.0836 -0.0007 0.0182 0.0014 -0.0021 -0.0334 0.0551 0.0057 25 FE 3d2+ -0.0130 0.1276 -0.0034 0.0028 -0.0891 -0.0097 0.0239 0.9233 -0.4299 -0.0655 26 FE 4f0 -0.0006 -0.0002 0.0024 -0.0008 0.0000 0.0007 -0.0014 0.0006 0.0004 0.0040 27 FE 4f1+ 0.0007 -0.0001 0.0002 0.0000 0.0001 0.0000 0.0000 -0.0014 -0.0004 0.0005 28 FE 4f2+ -0.0003 -0.0009 0.0000 0.0001 0.0000 -0.0002 -0.0001 -0.0011 -0.0026 -0.0008 29 FE 4f3+ -0.0001 0.0000 0.0002 -0.0004 -0.0001 0.0010 -0.0005 -0.0004 -0.0004 0.0012 30 H1 1s 0.0152 -0.0354 -0.0175 0.0147 -0.0029 -0.0219 0.0404 -0.0371 0.0452 -0.0037 31 H1 1s 0.0110 -0.0641 -0.0037 -0.0614 -0.0761 0.0264 -0.1687 0.3743 -0.2628 -0.1146 32 H2 1s 0.0014 0.0353 -0.0431 0.0310 0.0060 -0.0451 0.0863 0.0349 -0.0475 -0.0132 33 H2 1s -0.0058 0.0644 -0.0152 -0.1243 0.0754 0.0621 -0.3600 -0.3466 0.2446 -0.2624 34 O1 1s 0.0036 -0.0635 -0.0058 0.0394 -0.0363 -0.0403 0.0581 -0.0498 0.0347 -0.0314 35 O1 1s -0.0054 0.1057 0.0300 -0.1258 0.2006 0.1310 -0.2233 0.0468 -0.0312 0.0582 36 O1 2px 0.0194 -0.0774 -0.0249 -0.0246 0.0600 0.0232 -0.0254 0.1047 -0.1053 -0.0240 37 O1 2px 0.0222 -0.0906 -0.0347 0.0059 0.1176 0.0533 0.0158 0.0652 -0.1440 -0.0054 38 O1 2px 0.0059 -0.0013 -0.0168 0.2435 0.4433 -0.0739 0.6658 -1.8483 1.4008 -0.1078 39 O23 1s 0.0017 0.0635 -0.0135 0.0816 0.0412 -0.0792 0.1226 0.0448 -0.0321 -0.0556 40 O23 1s -0.0190 -0.1049 0.0584 -0.2600 -0.2155 0.2466 -0.4573 -0.0271 0.0252 0.1023 41 O23 2px -0.1187 -0.0388 -0.0030 0.0266 0.1095 -0.0182 0.0285 -0.0577 -0.1212 0.0272 42 O23 2px -0.1228 -0.0376 0.0068 -0.0036 0.0758 -0.0480 -0.0130 -0.0968 -0.1797 0.0062 43 O23 2px -0.0354 0.0973 0.0092 -0.2511 0.7419 0.1292 -0.7459 -0.3249 0.9269 -0.0810 44 O23 2py 0.0645 -0.0668 0.0704 0.0457 0.0100 -0.0394 0.0549 0.1530 -0.0573 0.0279 45 O23 2py 0.0601 -0.0822 0.0878 -0.0059 0.0999 -0.0851 -0.0173 0.1368 -0.0751 -0.0206 46 O23 2py 0.0104 -0.0566 0.0352 -0.4443 0.0614 0.1891 -1.3086 -1.8865 1.0761 0.1752 47 N1 1s 0.0030 -0.0187 0.0010 -0.0612 0.0227 -0.0313 -0.0723 0.0068 0.0103 -0.0278 48 N1 2px -0.0190 0.0559 -0.0025 0.0397 -0.1095 -0.0430 0.0821 -0.2030 -0.2594 -0.0872 49 N1 2px -0.0009 0.1199 -0.0102 -0.0061 -0.0135 -0.2063 0.1205 -0.9725 -0.6152 -0.1071 50 N1 2py -0.0028 0.0995 0.0038 0.0703 0.0443 -0.0679 0.1460 0.0925 0.2519 -0.0788 51 N1 2py -0.0146 0.1629 -0.0215 -0.0047 0.1884 -0.3586 0.2456 0.4784 0.6150 0.0093 52 N1 2pz -0.0079 0.0818 -0.0175 0.0866 0.0061 0.1643 0.1497 -0.1046 -0.1232 0.4069 53 N1 2pz -0.0145 0.1359 0.0131 0.0540 0.0812 0.1636 0.1563 -0.3138 -0.3501 1.0454 54 N2 1s -0.0031 0.0188 -0.0006 -0.0306 -0.0206 -0.0166 -0.0358 -0.0029 -0.0128 -0.0161 55 N2 2px -0.0102 0.1144 -0.0050 -0.0410 -0.0198 0.0380 -0.0854 -0.0128 0.0781 0.0306 56 N2 2px -0.0212 0.2018 0.0045 0.0043 0.1390 0.2110 -0.1434 -0.0560 0.2121 -0.0742 57 N2 2pz 0.0142 -0.0819 -0.0042 0.0432 -0.0136 0.0790 0.0769 0.0964 0.1125 0.1914 58 N2 2pz 0.0082 -0.1363 0.0107 0.0255 -0.0876 0.0686 0.0853 0.2988 0.3193 0.4849 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0091 0.0045 0.0533 0.0555 0.1259 0.1462 0.1833 0.2104 0.2203 0.2877 1 FE 1s 0.0005 -0.0076 -0.0058 0.1768 0.0013 -0.0111 0.0192 -0.0002 -0.0025 0.0012 2 FE 1s 0.0010 0.0160 -0.0112 0.3487 0.0050 -0.0717 0.0302 0.0003 -0.0051 0.0029 3 FE 1s 0.0012 -0.1470 -0.0216 0.6161 -0.0073 0.1926 0.0985 -0.0040 -0.0087 0.0018 4 FE 1s -0.1073 3.4139 0.1995 -4.2704 0.2934 -6.1429 1.4347 0.1196 -0.0225 0.0151 5 FE 1s -0.0094 -2.0964 -0.1260 3.3302 -0.0885 1.9853 -0.9334 -0.0386 0.0246 -0.0060 6 FE 1s 0.0264 0.1199 0.0157 -0.6158 -0.0196 0.2863 0.2495 -0.0024 -0.0040 -0.0011 7 FE 2px -0.0097 0.0002 -0.0032 0.0000 -0.0276 -0.0011 -0.0004 0.0078 0.0006 0.0171 8 FE 2px -0.0712 0.0012 -0.0236 0.0000 -0.2024 -0.0079 -0.0028 0.0575 0.0039 0.1261 9 FE 2px -0.0255 -0.0004 0.0105 0.0005 -0.1559 -0.0088 -0.0010 0.0546 0.0519 0.0824 10 FE 2px 0.5753 0.0044 0.0413 -0.0119 2.4504 0.1339 0.0135 -0.8305 -1.1039 0.1230 11 FE 2px -2.1017 -0.0059 -1.4560 -0.0308 0.0320 -0.0231 0.0129 0.0506 0.8223 -1.5190 12 FE 2pz -0.0010 0.0144 0.0001 0.0051 -0.0016 0.0296 0.0019 -0.0002 0.0007 -0.0001 13 FE 2pz -0.0071 0.1054 0.0004 0.0370 -0.0120 0.2172 0.0141 -0.0015 0.0050 -0.0004 14 FE 2pz -0.0020 0.0029 -0.0012 0.0409 -0.0065 0.1497 -0.0323 -0.0019 0.0049 -0.0019 15 FE 2pz 0.0932 -1.0938 0.0067 -0.9960 0.0306 -0.5338 -0.8210 -0.0148 -0.0308 0.0048 16 FE 2pz -0.2521 1.2571 0.0271 0.4508 0.0397 -0.5979 -0.0032 0.0119 0.0004 0.0003 17 FE 3d0 -0.0100 -0.1092 -0.0008 0.0544 0.0040 -0.1056 0.1481 0.0020 -0.0047 0.0009 18 FE 3d0 -0.0116 -0.0004 0.0058 -0.0867 0.0047 -0.1197 0.2332 0.0060 -0.0088 -0.0004 19 FE 3d0 0.1359 -0.1708 -0.0664 1.1084 -0.0294 1.2481 -4.3785 -0.0654 0.1140 -0.0007 20 FE 3d1+ -0.0397 0.0011 -0.0168 0.0033 -0.0715 -0.0067 0.0025 -0.0679 0.0926 -0.0909 21 FE 3d1+ -0.0345 0.0012 -0.0268 -0.0095 0.0972 0.0024 0.0013 -0.1337 0.0594 -0.0638 22 FE 3d1+ 0.6445 -0.0171 0.9303 0.0273 0.0914 0.0374 -0.0179 2.0982 0.2846 1.3787 23 FE 3d2+ -0.0488 0.0002 -0.0389 -0.0032 0.0406 -0.0007 0.0031 -0.1633 0.0368 0.0800 24 FE 3d2+ -0.0553 0.0023 -0.0674 0.0029 -0.0648 -0.0030 -0.0001 -0.1626 -0.0534 0.0500 25 FE 3d2+ 0.8942 -0.0167 0.9673 0.0340 0.1900 0.0472 -0.0445 3.1978 -0.5137 -2.0667 26 FE 4f0 -0.0002 -0.0015 0.0001 0.0036 0.0010 -0.0014 -0.0010 0.0000 0.0000 0.0007 27 FE 4f1+ -0.0023 -0.0004 0.0034 -0.0006 -0.0014 0.0000 0.0004 0.0010 0.0055 0.0020 28 FE 4f2+ 0.0021 -0.0005 -0.0012 0.0000 0.0023 -0.0002 -0.0005 -0.0027 -0.0038 -0.0054 29 FE 4f3+ 0.0007 0.0021 -0.0001 0.0008 -0.0001 -0.0061 0.0021 -0.0007 0.0001 0.0004 30 H1 1s -0.0082 0.0712 0.0419 -0.0589 0.0108 0.0747 -0.0361 -0.0093 0.1764 -0.0234 31 H1 1s -0.1847 0.1891 0.0778 -0.4415 0.1827 0.8176 -0.1450 0.1672 2.3438 -0.7490 32 H2 1s 0.0070 0.1455 -0.0350 -0.1237 -0.0211 0.1569 -0.0830 0.0047 -0.1735 0.0212 33 H2 1s 0.1493 0.4423 -0.0388 -0.9119 -0.2994 1.6951 -0.4032 -0.2253 -2.3471 0.7328 34 O1 1s 0.0408 0.0207 0.0345 -0.0704 0.0462 0.0720 0.0262 -0.0221 0.0383 -0.0765 35 O1 1s -0.0906 -0.0510 -0.1135 0.2697 -0.5267 -0.6468 -0.0832 0.0818 -0.3502 1.1367 36 O1 2px 0.0111 -0.0838 -0.0687 -0.0697 0.0242 0.0229 0.0211 -0.0597 -0.2181 0.0468 37 O1 2px 0.0479 -0.1770 -0.1675 -0.0233 0.1001 0.0258 -0.0503 -0.2297 -0.7096 0.0143 38 O1 2px 0.7544 0.8819 0.7597 0.4377 -0.3144 -1.2816 -0.3552 -0.5457 -2.0311 2.1356 39 O23 1s -0.0495 0.0411 -0.0262 -0.1459 -0.0598 0.1416 0.0491 0.0207 -0.0345 0.0753 40 O23 1s 0.1082 -0.1101 0.0863 0.5596 0.6255 -1.2360 -0.1322 -0.0589 0.3266 -1.1175 41 O23 2px -0.1293 0.0834 -0.1555 0.0631 -0.0163 -0.0184 -0.0280 0.2082 -0.1068 0.0807 42 O23 2px -0.2029 0.1813 -0.3239 0.0086 0.0595 -0.0004 0.0321 0.5359 -0.3031 0.0540 43 O23 2px 2.4441 -0.8425 2.9895 -0.3464 -1.1578 1.2963 0.2677 1.3689 -1.7653 1.1225 44 O23 2py 0.0949 0.1431 0.0032 0.1174 0.0466 -0.0339 -0.0402 -0.1940 -0.2002 0.0097 45 O23 2py 0.1719 0.3131 -0.0046 0.0311 0.0907 -0.0162 0.0711 -0.5815 -0.6745 -0.0120 46 O23 2py -0.5356 -1.4226 -0.8429 -0.7822 0.0579 2.2634 0.5569 -1.4887 -1.3709 1.7920 47 N1 1s -0.0203 0.1036 -0.0279 0.0751 -0.0641 0.0333 0.0355 0.0076 -0.0064 -0.0726 48 N1 2px 0.3582 -0.0845 -0.1506 -0.1219 -0.1602 -0.0522 -0.0696 -0.1384 0.1086 0.0303 49 N1 2px 1.0130 -0.2315 -0.7806 -0.4383 -0.5974 -0.4042 -0.9556 -1.8623 0.6903 1.0127 50 N1 2py 0.0184 -0.1405 -0.0510 -0.2056 0.1217 -0.0633 -0.1280 0.0980 -0.0736 -0.1007 51 N1 2py 0.3250 -0.4009 0.1606 -0.7136 1.2740 -0.5118 -1.7223 1.3232 -0.3351 -0.0491 52 N1 2pz -0.0578 -0.0129 0.2331 -0.2105 -0.0321 -0.0043 0.2841 -0.0558 -0.1031 -0.1424 53 N1 2pz -0.2042 -0.1836 0.9083 -1.3116 0.4289 -0.6336 2.4219 -0.7103 -0.3730 0.0905 54 N2 1s 0.0163 0.0506 0.0263 0.0382 0.0618 0.0219 0.0191 -0.0073 0.0073 0.0734 55 N2 2px 0.2058 0.0845 -0.1297 0.1122 0.0191 0.0416 0.0739 0.0168 -0.0143 -0.0684 56 N2 2px 0.7791 0.2337 -0.2806 0.3928 0.7330 0.3909 0.9960 0.2376 0.0179 0.4607 57 N2 2pz 0.1069 -0.0033 -0.2286 -0.1162 0.0261 0.0003 0.1447 0.0608 0.0981 0.1398 58 N2 2pz 0.3198 -0.0794 -0.8546 -0.6915 -0.4185 -0.3443 1.2071 0.7647 0.2893 -0.0897 Orbital 31 32 33 34 35 36 37 38 39 Energy 0.3395 0.6509 0.7801 0.8376 0.9108 1.1475 1.1950 1.2346 1.2775 1 FE 1s 0.1184 0.0446 0.0007 0.0017 0.0002 -0.0008 -0.0133 -0.0003 -0.0012 2 FE 1s 0.2269 0.1861 0.0053 0.0696 0.0037 -0.0060 -0.0316 -0.0014 -0.0065 3 FE 1s 0.4878 -0.2384 -0.0125 -0.2712 -0.0129 0.0109 -0.0571 0.0024 0.0106 4 FE 1s -3.6497 2.3085 0.0502 0.0036 -0.0077 0.0161 1.8851 -0.0289 -0.0274 5 FE 1s -0.2204 -0.4381 -0.0113 -0.0206 -0.0021 0.0247 0.4511 0.0065 0.0419 6 FE 1s 0.3135 -0.2133 -0.0030 -0.0004 0.0010 -0.0076 -0.2443 -0.0007 -0.0117 7 FE 2px -0.0001 0.0006 -0.0268 0.0010 -0.0138 -0.0120 0.0000 -0.0148 0.0035 8 FE 2px -0.0008 0.0047 -0.2022 0.0073 -0.1046 -0.0921 -0.0002 -0.1137 0.0270 9 FE 2px 0.0025 -0.0041 0.1226 -0.0040 0.0498 0.0954 -0.0005 0.0854 -0.0085 10 FE 2px -0.0241 0.0072 -0.0756 -0.0024 0.0862 -0.8481 0.0036 0.0200 0.3717 11 FE 2px 0.0097 -0.0079 0.6151 -0.0399 0.6299 0.4575 0.0143 0.3119 -0.7173 12 FE 2pz -0.0186 0.0383 0.0005 -0.0025 -0.0003 -0.0003 -0.0056 0.0000 -0.0001 13 FE 2pz -0.1367 0.2874 0.0040 -0.0189 -0.0024 -0.0023 -0.0437 -0.0002 -0.0005 14 FE 2pz -0.1813 -0.1386 0.0008 0.1235 0.0072 0.0018 0.0446 0.0006 -0.0008 15 FE 2pz 2.6409 -0.0627 -0.0099 -0.0969 -0.0020 -0.0189 -0.9309 0.0074 -0.0027 16 FE 2pz -0.3300 -0.5149 -0.0149 -0.7476 -0.0353 0.0037 0.1074 0.0147 0.0439 17 FE 3d0 0.0340 -0.2264 0.0062 0.8536 0.0430 0.0017 0.1075 -0.0013 0.0055 18 FE 3d0 0.1488 0.3530 -0.0141 -1.5576 -0.0766 -0.0008 -0.1281 0.0010 -0.0096 19 FE 3d0 -1.8200 -0.6397 0.0247 2.0262 0.0967 -0.0125 -0.2287 0.0206 0.0390 20 FE 3d1+ 0.0046 -0.0043 0.3446 0.0186 -0.4744 -0.5459 0.0212 0.0416 -0.1853 21 FE 3d1+ -0.0075 0.0121 -1.0173 -0.0279 0.8313 1.2872 -0.0467 -0.0777 0.3744 22 FE 3d1+ 0.0170 -0.0204 1.0756 0.0258 -0.7555 -0.1906 0.0155 0.4915 -0.1912 23 FE 3d2+ -0.0016 -0.0027 0.0566 0.0308 -0.6327 0.5108 -0.0213 0.1134 0.1588 24 FE 3d2+ 0.0019 0.0038 0.1546 -0.0754 1.4185 -1.1792 0.0491 -0.2518 -0.3840 25 FE 3d2+ 0.0064 0.0009 -0.5775 0.1157 -2.0289 0.7122 -0.0383 0.7484 0.2469 26 FE 4f0 0.0061 -0.0041 0.0005 0.0108 0.0008 0.0005 -0.0013 0.0006 -0.0002 27 FE 4f1+ 0.0004 0.0000 0.0040 0.0000 -0.0028 0.0031 0.0000 0.0001 -0.0068 28 FE 4f2+ 0.0003 0.0000 -0.0006 0.0000 -0.0036 -0.0074 0.0002 -0.0060 0.0021 29 FE 4f3+ 0.0042 0.0003 -0.0002 -0.0014 0.0001 0.0001 0.0000 -0.0006 0.0001 30 H1 1s 0.0328 0.0805 0.1691 -0.0937 0.0298 -0.4087 0.7501 0.0636 0.7672 31 H1 1s 1.4833 -0.3346 -0.1494 0.1047 0.2350 1.1315 -1.3395 -0.0318 -1.5705 32 H2 1s 0.0582 0.1683 -0.1693 -0.1773 -0.0500 0.4691 1.5519 -0.0843 -0.7145 33 H2 1s 2.8707 -0.6692 0.1327 0.2440 -0.2054 -1.2322 -2.7939 0.0726 1.5200 34 O1 1s -0.0272 -0.0141 0.0183 0.0139 -0.0008 -0.1732 0.0240 -0.0158 0.0282 35 O1 1s -0.0558 -0.0422 0.2467 -0.1251 0.0769 -0.0555 0.2098 -0.0180 0.3364 36 O1 2px -0.2478 0.0872 0.0853 -0.0358 -0.0670 -0.0217 -0.2400 0.0649 -0.3716 37 O1 2px -0.7342 0.0365 0.1209 0.1001 0.0157 -0.5049 0.2299 -0.1443 0.2636 38 O1 2px -1.4777 0.2683 0.0084 0.1388 -0.0675 -1.0421 0.7760 -0.1435 1.1037 39 O23 1s -0.0577 -0.0279 -0.0174 0.0286 0.0027 0.1735 0.0360 0.0147 -0.0310 40 O23 1s -0.1001 -0.0686 -0.2563 -0.2267 -0.0943 0.0779 0.4472 0.0138 -0.3151 41 O23 2px 0.2466 -0.0878 -0.2280 0.0325 0.2160 -0.0373 0.2667 0.0444 -0.1583 42 O23 2px 0.7200 -0.0373 0.3413 -0.0998 -0.2013 -0.1408 -0.2365 0.0283 0.1112 43 O23 2px 1.4422 -0.2653 -0.6227 -0.0475 -1.4952 -0.4862 -0.8284 0.0041 0.8954 44 O23 2py 0.4256 -0.1593 0.2252 0.0722 -0.1959 0.0215 0.4559 0.0403 -0.3279 45 O23 2py 1.2376 -0.0539 -0.0725 -0.1824 0.1195 -0.5124 -0.4019 -0.1748 0.2614 46 O23 2py 2.4938 -0.4648 0.3375 -0.2794 0.7725 -0.9802 -1.3762 -0.1506 0.7038 47 N1 1s -0.0287 0.1317 -0.1209 0.0457 -0.0487 -0.0180 -0.0026 -0.0136 0.0115 48 N1 2px -0.0874 -0.5772 0.0244 -0.1512 0.2320 0.0103 -0.0194 1.3052 -0.7952 49 N1 2px 0.0344 0.5239 -0.7844 0.3721 0.2630 0.0227 -0.1272 -1.2461 0.6938 50 N1 2py -0.1528 -1.0075 0.6796 -0.2603 0.1540 0.3774 -0.0796 -1.0467 -0.0053 51 N1 2py 0.0603 0.8912 -0.7242 0.7037 -0.6982 -0.0799 -0.2088 0.8657 0.2900 52 N1 2pz -0.0785 -0.5132 0.3858 -0.2571 0.2050 0.2654 0.2158 0.5641 0.5579 53 N1 2pz 0.7656 1.4847 -0.7945 -0.0389 -0.1835 -0.1431 -0.0104 -0.5384 -0.2325 54 N2 1s -0.0143 0.0631 0.1246 0.0169 0.0518 0.0185 -0.0011 0.0133 -0.0133 55 N2 2px 0.0882 0.5663 0.6300 0.1207 0.2685 0.3417 0.0279 -0.2377 -0.3537 56 N2 2px -0.0399 -0.4949 -1.0596 -0.3406 -0.5262 -0.0444 0.1064 0.1085 0.5693 57 N2 2pz -0.0375 -0.2484 -0.4005 -0.1071 -0.2239 -0.2579 0.1183 -0.5376 -0.4641 58 N2 2pz 0.3978 0.7248 0.8200 -0.0474 0.1784 0.1424 0.0043 0.4957 0.1118 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1140 -1.5407 -0.9140 -0.7972 -0.7476 -0.7165 -1.0259 -0.9990 -0.1554 -0.0710 1 FE 2py -0.1580 -0.0091 0.0129 -0.0118 -0.0040 -0.0001 -0.0011 0.0024 0.0056 -0.0048 2 FE 2py -1.0479 -0.0639 0.0924 -0.0846 -0.0285 -0.0005 -0.0078 0.0176 0.0407 -0.0348 3 FE 2py -0.5506 -0.0198 0.0315 -0.0677 -0.0461 -0.0041 -0.0030 -0.0122 -0.0184 -0.0267 4 FE 2py -0.0050 0.0475 -0.0747 0.1126 0.0558 0.0028 0.0184 0.0070 0.5381 1.0381 5 FE 2py -0.0002 -0.0025 -0.0065 0.2310 0.2026 0.0210 0.0074 0.0706 -1.8903 -1.4524 6 FE 3d2- -0.0008 -0.0206 0.0450 0.0877 -0.0371 -0.0091 -1.1457 -0.5477 -0.0224 0.0546 7 FE 3d2- -0.0003 -0.0177 0.0196 0.0846 -0.0140 -0.0054 -0.3055 -0.1372 -0.0162 -0.0379 8 FE 3d2- 0.0012 -0.0079 0.0451 0.1800 0.1378 0.0136 0.0225 0.1135 0.0883 0.9271 9 FE 3d1- -0.0014 -0.0323 0.1205 0.0522 0.0757 0.0097 0.5271 -1.1584 0.0086 0.0413 10 FE 3d1- -0.0006 -0.0309 0.0640 0.0698 0.0872 0.0106 0.1455 -0.2976 -0.0332 -0.0473 11 FE 3d1- -0.0016 0.0008 0.0282 0.1497 0.1390 0.0149 -0.0038 0.0932 0.2547 -0.1839 12 FE 4f3- 0.0019 0.0001 0.0000 0.0003 0.0008 -0.0034 0.0000 0.0001 0.0000 0.0002 13 FE 4f2- -0.0005 0.0018 -0.0023 -0.0012 0.0037 0.0005 -0.0008 -0.0010 0.0000 -0.0009 14 FE 4f1- 0.0005 0.0011 -0.0035 0.0002 -0.0001 0.0000 -0.0004 -0.0004 -0.0002 0.0012 15 H2 1s -0.0003 -0.1710 -0.3312 -0.0135 0.0693 0.0095 0.0055 -0.0581 0.0080 -0.0685 16 H2 1s -0.0012 -0.0208 -0.1385 -0.1634 -0.0848 -0.0070 -0.0058 -0.0980 0.1305 0.6370 17 O1 2py -0.0008 0.0036 -0.0636 0.2498 -0.3274 -0.4199 0.0747 -0.0127 0.0507 0.0704 18 O1 2py -0.0016 0.0011 -0.0485 0.1942 -0.2829 -0.3547 0.0737 -0.0175 0.0080 0.0839 19 O1 2py -0.0002 0.0008 -0.0098 -0.1086 -0.1670 -0.1073 0.0016 -0.0590 0.3548 -0.3509 20 O23 1s -0.0067 0.6254 -0.0938 -0.0482 0.0178 0.0040 -0.0128 -0.1017 0.0676 -0.0882 21 O23 1s 0.0103 -0.7359 0.1688 -0.0258 -0.1709 -0.0243 0.0311 0.1550 -0.3596 0.0773 22 O23 2px 0.0039 0.0231 0.4030 -0.2285 0.3579 -0.5624 -0.0644 0.0779 0.0094 -0.1558 23 O23 2px 0.0032 0.0021 0.3326 -0.2082 0.2857 -0.4764 -0.0627 0.0890 0.0974 -0.1384 24 O23 2px 0.0001 0.0104 0.0631 -0.0111 0.0931 -0.1359 -0.0027 0.0483 0.0652 1.9523 25 O23 2py 0.0054 0.0471 0.5637 0.1879 -0.3493 0.3041 0.0375 0.1093 0.1195 -0.1268 26 O23 2py 0.0019 0.0059 0.4724 0.0983 -0.3356 0.2523 0.0382 0.1192 0.1870 -0.0683 27 O23 2py 0.0000 0.0192 0.0889 -0.2165 -0.2489 0.0587 -0.0015 -0.0343 0.8090 2.6482 28 N1 1s -0.0028 -0.0015 0.0105 0.1540 0.1185 0.0116 -0.0001 0.0320 0.0370 -0.0063 29 N1 2px 0.0019 0.0004 -0.0246 -0.3927 -0.3011 -0.0340 -0.0110 -0.0957 0.0425 -0.0912 30 N1 2px 0.0014 0.0043 -0.0320 -0.4116 -0.3026 -0.0261 -0.0081 -0.1470 0.1765 -0.4697 31 N1 2py 0.0031 0.0020 -0.0433 -0.6722 -0.5118 -0.0468 -0.0064 -0.1662 -0.0624 0.0847 32 N1 2py 0.0048 -0.0093 -0.0379 -0.8286 -0.6258 -0.0620 -0.0202 -0.2777 0.1828 0.4006 33 N1 2pz 0.0027 0.0007 -0.0327 -0.5657 -0.4172 -0.0396 -0.0027 -0.1381 0.0195 0.1664 34 N1 2pz 0.0032 -0.0009 -0.0393 -0.5995 -0.4845 -0.0484 -0.0157 -0.2117 0.1478 0.5149 35 N2 2py -0.0001 0.0006 -0.0003 0.0035 0.0059 -0.0020 0.0063 -0.0003 -0.0658 0.1179 36 N2 2py 0.0013 -0.0084 0.0089 -0.0580 -0.0521 -0.0038 -0.0031 -0.0116 -0.0555 0.5954 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.0416 -0.0097 -0.0018 0.0525 0.0727 0.1247 0.2103 0.2167 0.2858 0.7781 1 FE 2py -0.0019 -0.0099 -0.0012 -0.0034 0.0001 0.0277 0.0078 -0.0007 0.0172 0.0271 2 FE 2py -0.0136 -0.0724 -0.0091 -0.0251 0.0009 0.2031 0.0576 -0.0048 0.1269 0.2046 3 FE 2py -0.0150 -0.0264 -0.0037 0.0098 -0.0004 0.1541 0.0528 -0.0525 0.0816 -0.1250 4 FE 2py -0.1138 0.5852 0.0724 0.0485 -0.0003 -2.4474 -0.8140 1.1230 0.1184 0.0770 5 FE 2py 0.7371 -2.0641 -0.2256 -1.4676 0.0500 -0.0506 0.0567 -0.8352 -1.5227 -0.6178 6 FE 3d2- 0.0428 0.0425 0.0057 0.0337 -0.0006 0.0370 0.1468 0.0315 -0.0715 0.0509 7 FE 3d2- 0.0491 0.0522 0.0072 0.0660 -0.0023 -0.0640 0.1522 -0.0593 -0.0458 0.1572 8 FE 3d2- -0.3932 -0.9027 -0.1148 -0.9921 0.0358 0.1755 -3.2045 -0.4498 2.0495 -0.5849 9 FE 3d1- -0.0832 -0.0365 -0.0054 -0.0155 0.0003 0.0651 -0.0613 -0.0817 -0.0799 -0.3257 10 FE 3d1- -0.0255 -0.0323 -0.0041 -0.0248 0.0003 -0.1007 -0.1300 -0.0531 -0.0623 1.0170 11 FE 3d1- 0.1054 0.6400 0.0761 0.9427 -0.0349 -0.0812 2.0811 -0.3123 1.3898 -1.0746 12 FE 4f3- -0.0006 0.0000 0.0022 -0.0003 0.0020 0.0004 0.0004 0.0002 0.0006 -0.0003 13 FE 4f2- -0.0028 -0.0019 -0.0003 0.0004 -0.0007 0.0024 0.0025 -0.0041 0.0057 -0.0006 14 FE 4f1- 0.0001 -0.0023 -0.0003 0.0015 0.0000 0.0019 0.0002 -0.0062 0.0017 -0.0040 15 H2 1s 0.0790 0.0165 0.0032 -0.0694 0.0031 0.0248 0.0186 0.3066 0.0389 0.2962 16 H2 1s -0.4049 0.2956 0.0307 -0.1292 0.0117 0.3898 -0.2658 4.0694 1.2695 -0.2489 17 O1 2py 0.0493 -0.0799 -0.0755 -0.0770 0.0698 0.0197 0.1608 -0.0060 0.0375 0.1753 18 O1 2py 0.0755 -0.1288 -0.1588 -0.1564 0.2117 -0.0055 0.4411 -0.0500 0.0333 -0.1842 19 O1 2py -0.1749 1.2723 0.8065 1.7112 -1.3758 0.6194 1.1074 0.4718 0.0507 0.4083 20 O23 1s 0.0572 -0.0747 -0.0085 -0.0565 0.0021 0.0881 0.0390 0.0645 0.1352 0.0331 21 O23 1s -0.0503 0.1695 0.0230 0.1918 -0.0090 -0.9650 -0.1290 -0.5974 -1.9522 0.4332 22 O23 2px 0.0461 0.1037 -0.1047 0.0115 0.1157 -0.0411 -0.1913 0.1963 0.0057 -0.2300 23 O23 2px 0.0613 0.2003 -0.2278 0.0073 0.3540 -0.0841 -0.5686 0.6652 -0.0200 0.0650 24 O23 2px -0.9939 -0.6788 1.0624 -0.9527 -2.2357 -0.1853 -1.4371 1.3901 1.7909 -0.3592 25 O23 2py 0.1775 -0.0284 0.0663 -0.1486 -0.0607 -0.0293 -0.0063 0.3284 0.0860 -0.0397 26 O23 2py 0.2546 -0.0096 0.1479 -0.3399 -0.1895 -0.1539 -0.1104 1.0545 0.0301 -0.2676 27 O23 2py -2.0767 1.8305 -0.4810 2.0436 1.2434 0.8959 -0.2632 3.3407 3.2074 0.2059 28 N1 1s -0.0219 -0.0310 -0.0040 -0.0471 0.0018 0.1084 0.0139 0.0108 -0.1270 0.2137 29 N1 2px -0.2542 -0.0177 0.3511 -0.0413 0.3101 -0.1202 0.0999 0.0756 -0.0969 -0.6960 30 N1 2px -0.6411 0.2015 1.0523 0.2161 1.2763 -1.2329 1.3395 0.3380 -0.0417 0.7534 31 N1 2py -0.0192 0.4167 -0.1552 -0.2239 -0.1707 0.0247 -0.0256 -0.0180 -0.0801 -0.8391 32 N1 2py -0.0765 1.4533 -0.4214 -0.6371 -0.7230 -0.8008 -0.3256 -0.2552 0.9584 1.6686 33 N1 2pz 0.2158 -0.1579 -0.0181 0.3939 -0.0120 0.0488 -0.0994 0.1756 -0.2433 -0.6864 34 N1 2pz 0.6126 -0.4950 -0.0579 1.4950 -0.0495 -0.7258 -1.2869 0.5766 0.1533 1.4091 35 N2 2py 0.1999 0.1511 0.2244 -0.0543 0.1823 0.1165 -0.1002 -0.0752 0.0441 0.1812 36 N2 2py 0.4844 0.3433 0.6393 -0.4179 0.7674 0.6689 -1.3270 -0.4249 0.5174 0.1848 Orbital 21 22 23 24 25 26 Energy 0.9087 1.1457 1.2357 1.2640 1.2741 1.2932 1 FE 2py 0.0138 -0.0120 -0.0150 -0.0003 0.0045 -0.0004 2 FE 2py 0.1048 -0.0917 -0.1150 -0.0026 0.0351 -0.0033 3 FE 2py -0.0509 0.0951 0.0882 0.0053 -0.0158 0.0008 4 FE 2py -0.0832 -0.8471 0.0243 -0.0159 0.3870 -0.0115 5 FE 2py -0.6300 0.4617 0.2818 0.0109 -0.7304 0.0301 6 FE 3d2- -0.6068 -0.4912 -0.1098 0.0063 -0.1582 0.0042 7 FE 3d2- 1.4293 1.1815 0.2561 -0.0138 0.3947 -0.0121 8 FE 3d2- -2.0376 -0.7137 -0.7407 -0.0472 -0.2475 0.0358 9 FE 3d1- 0.4553 -0.5232 0.0365 -0.0131 -0.1871 0.0192 10 FE 3d1- -0.8449 1.2868 -0.0680 0.0391 0.3892 -0.0464 11 FE 3d1- 0.7651 -0.1906 0.4860 0.0178 -0.2164 0.0186 12 FE 4f3- 0.0000 -0.0005 0.0006 -0.0187 0.0007 0.0009 13 FE 4f2- -0.0037 0.0075 0.0060 -0.0004 -0.0022 0.0011 14 FE 4f1- 0.0023 0.0026 -0.0001 0.0001 -0.0069 0.0002 15 H2 1s 0.0626 0.7555 -0.1563 -0.0335 -1.3162 0.0832 16 H2 1s 0.3911 -2.0345 0.1337 0.0376 2.7700 -0.1737 17 O1 2py -0.1635 -0.0232 0.0052 0.5146 -0.0050 -0.1457 18 O1 2py 0.1268 0.0748 0.0725 -0.6736 0.0028 0.1727 19 O1 2py 0.9771 0.0398 0.0332 0.5724 0.2475 0.0681 20 O23 1s -0.0041 0.3057 0.0245 0.0104 -0.0484 -0.0037 21 O23 1s 0.1448 0.1131 0.0113 -0.0095 -0.5802 0.0299 22 O23 2px 0.2047 0.0089 0.0280 0.9999 -0.3783 -0.2966 23 O23 2px -0.1253 -0.5083 -0.1623 -1.3644 0.3136 0.3850 24 O23 2px -0.7800 -0.9557 -0.1603 1.0345 0.7295 0.0991 25 O23 2py 0.0160 -0.0374 0.0976 -0.5853 -0.5550 0.2208 26 O23 2py 0.0523 -0.7221 -0.1911 0.7623 0.4059 -0.2501 27 O23 2py 0.5906 -1.5843 -0.1246 -0.5863 1.8096 -0.1844 28 N1 1s 0.0871 -0.0331 -0.0217 0.0023 0.0221 -0.0027 29 N1 2px -0.1620 0.3839 -1.0842 0.3824 0.1137 1.3068 30 N1 2px 0.7263 -0.0698 0.9011 -0.3806 0.2146 -1.0741 31 N1 2py -0.4261 0.4623 0.0844 -0.2662 -0.7448 -0.7650 32 N1 2py 0.5869 -0.0537 -0.2241 0.2854 1.0026 0.5821 33 N1 2pz -0.3740 0.4556 0.9971 0.0325 0.7924 0.0269 34 N1 2pz 0.3060 -0.2445 -0.9122 -0.0418 -0.1956 -0.0379 35 N2 2py -0.0722 -0.0977 0.9024 0.2514 -0.3904 0.7989 36 N2 2py -0.3374 0.0301 -0.8240 -0.2746 0.2543 -0.6196 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6813 -3.1166 -3.1081 -0.8772 -0.7887 -0.7806 -0.7503 -0.9352 -1.0412 -1.0065 1 FE 1s -0.6132 -0.0006 -0.0004 -0.0963 -0.0015 0.0026 -0.0186 -0.0003 0.0020 0.0070 2 FE 1s -1.0874 0.0006 0.0000 -0.2028 -0.0032 0.0058 -0.0410 -0.0010 0.0037 0.0121 3 FE 1s -0.7209 -0.0073 -0.0032 -0.1917 -0.0028 0.0057 -0.0413 0.0000 0.0076 0.0314 4 FE 1s -0.0268 0.0202 0.0087 0.1367 -0.0636 -0.0515 0.5318 0.0028 -0.0410 -0.1686 5 FE 1s 0.0263 0.0188 0.0085 0.2328 0.1664 0.1120 -1.1848 -0.0033 0.0218 0.0904 6 FE 1s 0.0003 0.0050 0.0021 -0.1002 -0.0142 -0.0061 0.0741 -0.0001 -0.0018 -0.0078 7 FE 2px 0.0000 0.0590 -0.1465 0.0004 -0.0120 -0.0153 -0.0031 0.0030 -0.0005 0.0001 8 FE 2px 0.0002 0.3917 -0.9719 0.0026 -0.0863 -0.1097 -0.0220 0.0218 -0.0034 0.0007 9 FE 2px 0.0002 0.2062 -0.5119 0.0001 -0.0175 -0.0738 -0.0095 -0.0094 -0.0036 0.0009 10 FE 2px 0.0002 0.0006 -0.0005 -0.0085 0.2044 0.0344 0.0313 -0.1010 -0.0001 0.0006 11 FE 2px -0.0003 -0.0005 0.0012 0.0098 -0.1103 0.4201 0.0262 0.1115 0.0127 -0.0041 12 FE 2pz 0.0000 0.1465 0.0590 -0.0048 -0.0020 -0.0013 0.0140 0.0000 0.0002 0.0009 13 FE 2pz 0.0002 0.9714 0.3914 -0.0344 -0.0146 -0.0092 0.1005 0.0000 0.0013 0.0060 14 FE 2pz -0.0005 0.5148 0.2075 -0.0659 -0.0152 -0.0083 0.0942 0.0001 -0.0016 -0.0070 15 FE 2pz 0.0050 -0.0191 -0.0084 0.3782 0.1002 0.0571 -0.6398 -0.0005 0.0351 0.1466 16 FE 2pz -0.0058 -0.0094 -0.0040 0.2308 0.0132 -0.0002 -0.0229 0.0007 0.0013 0.0061 17 FE 3d0 -0.0015 0.0003 0.0001 -0.0346 0.0116 0.0083 -0.0900 -0.0070 -0.2905 -1.2318 18 FE 3d0 -0.0016 0.0054 0.0022 -0.0273 0.0025 0.0023 -0.0243 -0.0027 -0.0881 -0.3773 19 FE 3d0 -0.0039 0.0122 0.0051 -0.3223 -0.0791 -0.0442 0.4927 0.0002 -0.0168 -0.0711 20 FE 3d1+ -0.0002 0.0010 -0.0023 0.0073 -0.1524 0.0801 -0.0128 -0.9606 -0.8021 0.1943 21 FE 3d1+ 0.0000 0.0008 -0.0022 0.0056 -0.1009 0.1005 -0.0038 -0.2472 -0.2288 0.0553 22 FE 3d1+ -0.0003 0.0009 -0.0026 0.0120 -0.1847 0.3900 0.0131 0.2134 0.0343 -0.0094 23 FE 3d2+ 0.0001 -0.0006 0.0014 -0.0079 0.1618 -0.0382 0.0167 0.8248 -0.9270 0.2132 24 FE 3d2+ -0.0006 -0.0001 0.0004 -0.0064 0.0981 -0.0600 0.0066 0.2067 -0.2602 0.0612 25 FE 3d2+ 0.0002 -0.0007 0.0021 -0.0017 0.0423 0.0513 0.0106 -0.0259 0.0177 -0.0037 26 FE 4f0 0.0003 0.0005 0.0002 0.0012 -0.0009 0.0008 0.0036 0.0002 -0.0001 -0.0010 27 FE 4f1+ 0.0000 0.0004 -0.0009 -0.0005 -0.0010 0.0000 0.0003 0.0002 -0.0003 0.0000 28 FE 4f2+ 0.0000 0.0001 0.0005 0.0008 -0.0022 -0.0018 -0.0010 0.0009 -0.0004 0.0002 29 FE 4f3+ 0.0001 -0.0002 -0.0005 0.0012 -0.0003 -0.0004 0.0034 0.0000 -0.0002 -0.0006 30 O1 2pz -0.0003 -0.0006 -0.0044 0.1514 0.4125 0.0876 0.3389 -0.1211 0.0111 -0.0514 31 O1 2pz 0.0004 -0.0005 -0.0044 0.1248 0.3277 0.1081 0.2786 -0.1152 0.0122 -0.0451 32 O1 2pz -0.0015 0.0026 0.0002 -0.1871 0.0563 -0.2088 0.3448 -0.0795 -0.0212 -0.0350 33 O23 2pz -0.0017 -0.0055 0.0020 0.3593 -0.4946 -0.1719 0.4722 0.1198 -0.0453 -0.0903 34 O23 2pz -0.0001 -0.0048 0.0020 0.2930 -0.3947 -0.1772 0.3831 0.1137 -0.0418 -0.0776 35 O23 2pz -0.0033 0.0044 0.0025 -0.3538 -0.2168 0.1135 0.6981 0.0798 -0.0060 -0.0804 36 N1 1s -0.0022 0.0030 -0.0004 0.1186 -0.0158 0.1164 -0.0916 0.0235 0.0042 0.0065 37 N1 2px 0.0001 -0.0020 0.0001 -0.2892 0.0457 -0.2781 0.2291 -0.0677 -0.0193 -0.0107 38 N1 2px 0.0008 -0.0018 0.0014 -0.2822 0.0673 -0.5302 0.2291 -0.1628 -0.0240 -0.0185 39 N1 2py 0.0001 -0.0035 0.0005 -0.4999 0.0595 -0.5070 0.3916 -0.1149 -0.0112 -0.0238 40 N1 2py 0.0013 -0.0027 0.0016 -0.4816 0.0682 -0.4657 0.4335 -0.1458 -0.0232 -0.0373 41 N1 2pz 0.0001 -0.0027 0.0005 -0.4062 0.0529 -0.4136 0.3031 -0.0937 -0.0216 -0.0296 42 N1 2pz 0.0021 -0.0055 -0.0001 -0.4403 0.0764 -0.4950 0.3876 -0.1605 -0.0242 -0.0195 43 N2 1s -0.0010 0.0007 0.0019 0.0552 0.0428 -0.1042 -0.0549 -0.0235 -0.0017 0.0045 44 N2 2px 0.0004 0.0009 0.0026 0.2686 0.2077 -0.5172 -0.2727 -0.1334 -0.0086 0.0193 45 N2 2px 0.0000 -0.0001 0.0034 0.2563 0.2331 -0.6016 -0.2989 -0.2082 -0.0150 0.0308 46 N2 2pz -0.0003 -0.0005 -0.0018 -0.1888 -0.1436 0.3728 0.1853 0.0935 0.0097 -0.0211 47 N2 2pz 0.0006 -0.0017 -0.0029 -0.2026 -0.1864 0.4423 0.2310 0.1609 0.0152 -0.0181 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.1796 -0.1376 -0.1045 -0.0352 -0.0267 -0.0018 -0.0003 0.0687 0.0839 0.1357 1 FE 1s -0.0148 -0.0001 -0.0098 0.0003 -0.0059 0.0291 0.0115 0.1697 -0.0009 0.0028 2 FE 1s -0.0297 -0.0001 -0.0170 -0.0007 0.0018 0.0647 0.0250 0.3241 -0.0018 0.0052 3 FE 1s -0.0484 -0.0003 -0.0437 0.0060 -0.0725 0.0769 0.0323 0.6377 -0.0033 0.0113 4 FE 1s 0.4272 0.0054 0.5238 -0.0824 0.9679 0.6002 0.1830 -4.5419 0.0293 -0.0750 5 FE 1s -6.6758 0.0374 -7.7440 -0.6424 5.7286 -12.4391 -4.7874 1.4202 -0.3514 0.0476 6 FE 1s 0.9034 -0.0138 -8.2265 -0.3741 3.3261 -4.2353 -1.6236 0.3059 -0.0295 -0.0060 7 FE 2px 0.0000 -0.0025 0.0000 -0.0009 0.0000 -0.0009 0.0027 0.0001 -0.0140 -0.0220 8 FE 2px -0.0003 -0.0182 -0.0001 -0.0067 -0.0002 -0.0064 0.0196 0.0010 -0.1022 -0.1617 9 FE 2px -0.0001 -0.0128 0.0001 -0.0320 -0.0035 0.0103 -0.0270 -0.0002 -0.0988 -0.1018 10 FE 2px 0.0038 0.1920 -0.0009 0.6143 0.0624 -0.2308 0.5855 -0.0008 2.3775 1.6624 11 FE 2px 0.0175 4.1318 -0.0134 2.3844 0.2529 -0.7073 1.8745 0.0391 0.8838 -2.5179 12 FE 2pz -0.0050 0.0000 -0.0031 0.0000 -0.0004 0.0097 0.0037 0.0122 -0.0003 -0.0001 13 FE 2pz -0.0361 -0.0001 -0.0223 0.0003 -0.0026 0.0710 0.0271 0.0893 -0.0020 -0.0004 14 FE 2pz 0.0228 -0.0002 0.0173 0.0010 -0.0112 -0.0763 -0.0290 0.0339 -0.0021 -0.0001 15 FE 2pz -0.3377 0.0040 -0.2487 0.0048 0.0085 1.3148 0.5100 -1.4604 0.0671 0.0174 16 FE 2pz 3.3007 -0.0099 5.0757 0.3555 -3.1516 7.4635 2.8441 -0.4913 0.1041 0.0002 17 FE 3d0 -0.0347 -0.0002 -0.0388 0.0080 -0.0786 0.0607 0.0245 -0.0186 -0.0005 -0.0006 18 FE 3d0 0.0025 0.0001 -0.0074 0.0035 -0.0447 -0.0154 -0.0047 -0.0284 -0.0014 -0.0005 19 FE 3d0 0.5690 -0.0061 0.4849 0.0304 -0.3650 -2.1292 -0.8128 0.9233 -0.0213 -0.0214 20 FE 3d1+ -0.0005 -0.0493 -0.0004 0.0510 0.0048 -0.0015 0.0057 0.0037 -0.0077 -0.0853 21 FE 3d1+ 0.0006 -0.0022 0.0004 0.0425 0.0054 -0.0011 -0.0008 -0.0085 -0.0005 0.0513 22 FE 3d1+ -0.0014 -0.6845 0.0026 -0.5209 -0.0599 0.0678 -0.1920 -0.0040 0.0661 0.0699 23 FE 3d2+ 0.0002 0.0079 -0.0003 0.0875 0.0085 0.0057 -0.0169 -0.0021 -0.0018 0.0608 24 FE 3d2+ -0.0002 -0.0201 0.0000 0.0305 0.0032 0.0032 -0.0087 0.0060 -0.0024 0.0072 25 FE 3d2+ 0.0008 0.4680 -0.0031 0.2255 0.0243 -0.1245 0.3407 0.0109 0.3039 -1.0727 26 FE 4f0 0.0001 0.0000 0.0008 0.0007 0.0029 -0.0008 0.0001 0.0000 -0.0002 0.0008 27 FE 4f1+ 0.0000 0.0000 0.0001 -0.0013 0.0000 -0.0014 0.0025 -0.0005 -0.0002 -0.0009 28 FE 4f2+ 0.0000 0.0009 -0.0003 -0.0023 -0.0010 0.0008 -0.0018 -0.0004 0.0004 0.0018 29 FE 4f3+ -0.0002 0.0001 0.0004 -0.0008 0.0022 0.0002 -0.0003 0.0017 0.0007 0.0000 30 O1 2pz -0.0285 -0.0579 -0.0011 0.0375 0.0814 0.0249 0.1028 0.0734 0.0536 -0.1173 31 O1 2pz -0.0430 -0.0725 -0.0075 0.0360 0.1289 0.0760 0.1586 0.0697 0.1441 -0.2806 32 O1 2pz 0.4371 -0.5617 0.3845 -0.6579 -0.8329 -0.5490 -1.2771 0.8445 -2.4489 1.1077 33 O23 2pz -0.0572 0.0592 -0.0025 -0.0608 0.1482 0.1450 -0.0439 0.1464 -0.0536 0.1235 34 O23 2pz -0.0862 0.0741 -0.0155 -0.0723 0.2416 0.2848 -0.0306 0.1359 -0.1425 0.2866 35 O23 2pz 0.8892 0.5405 0.7597 0.8784 -1.4569 -2.2001 0.2975 1.7595 2.4859 -1.1226 36 N1 1s -0.0505 -0.0116 -0.0336 0.0031 0.0273 0.1012 0.0512 0.0990 -0.0199 -0.0916 37 N1 2px 0.0057 0.1132 0.0085 -0.3549 -0.1329 0.0275 -0.3019 -0.1381 0.3148 -0.0763 38 N1 2px 0.0012 0.0253 0.0077 -1.0436 -0.4503 0.0779 -0.9448 -0.6480 1.5235 -0.0359 39 N1 2py 0.0093 -0.0933 0.0135 0.2621 -0.1317 -0.0939 -0.1435 -0.2438 -0.1047 0.0316 40 N1 2py 0.0015 -0.2832 0.0084 0.8538 -0.4750 -0.3240 -0.3922 -1.1416 -0.1894 0.5924 41 N1 2pz 0.1231 -0.0124 0.1849 -0.1949 0.3048 -0.3556 0.0697 -0.0790 -0.0733 0.0953 42 N1 2pz 0.0138 -0.0918 0.1783 -0.5236 0.8781 -0.9277 0.3325 -0.5830 -0.1706 1.0859 43 N2 1s -0.0250 0.0117 -0.0167 -0.0072 0.0123 0.0563 0.0083 0.0483 0.0208 0.0933 44 N2 2px -0.0064 -0.0237 -0.0092 0.0220 0.0882 0.1564 -0.1924 0.1411 0.0671 -0.0041 45 N2 2px -0.0033 -0.2330 -0.0091 0.1204 0.3206 0.4723 -0.5496 0.6511 0.5850 0.5180 46 N2 2pz 0.0607 0.0124 0.0901 0.1479 0.1703 -0.0756 -0.2386 -0.0359 0.0769 -0.0998 47 N2 2pz 0.0037 0.0934 0.0815 0.3903 0.4824 -0.1276 -0.7350 -0.2669 0.2004 -1.0954 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.1688 0.2083 0.2639 0.3357 0.3417 0.7403 0.7862 0.9689 1.1979 1.2168 1 FE 1s -0.0455 0.0456 0.0017 0.1490 -0.0281 0.0003 0.0106 -0.0020 -0.0133 0.1216 2 FE 1s -0.1047 0.0545 0.0028 0.2902 -0.0551 -0.0021 -0.0771 -0.0038 -0.0399 0.3285 3 FE 1s -0.0984 0.3237 0.0086 0.5925 -0.1102 0.0156 0.4895 -0.0086 -0.0107 0.2201 4 FE 1s -0.6079 -3.9029 -0.0725 -3.5637 0.6597 -0.1385 -3.6886 0.0507 0.1897 -2.2174 5 FE 1s -27.1216 29.6207 0.1101 -5.8717 1.2373 0.4297 9.9450 0.0672 0.6541 -5.0450 6 FE 1s -2.2201 1.3971 -0.0063 -1.0208 0.1989 -0.0093 -0.2605 0.0002 -0.0333 0.3719 7 FE 2px -0.0001 0.0002 -0.0091 -0.0061 -0.0325 -0.0261 0.0010 0.0058 -0.0049 -0.0005 8 FE 2px -0.0004 0.0015 -0.0672 -0.0453 -0.2404 -0.1962 0.0074 0.0441 -0.0371 -0.0037 9 FE 2px 0.0015 0.0006 -0.0820 -0.0373 -0.2180 0.1098 -0.0019 -0.0066 0.0820 0.0082 10 FE 2px -0.0178 -0.0195 1.6246 0.8009 4.4647 -0.8186 0.0205 -0.4785 -0.4898 -0.0430 11 FE 2px -0.0153 -0.0082 0.8729 0.3423 1.8142 1.2125 -0.0555 0.0837 0.3777 0.0443 12 FE 2pz -0.0113 0.0122 -0.0003 -0.0241 0.0042 -0.0018 -0.0400 0.0003 0.0007 -0.0060 13 FE 2pz -0.0826 0.0896 -0.0020 -0.1779 0.0312 -0.0138 -0.3016 0.0024 0.0052 -0.0456 14 FE 2pz -0.1574 0.0342 -0.0025 -0.2855 0.0560 0.0056 0.0892 0.0022 0.0179 -0.1693 15 FE 2pz 4.8151 0.7276 0.0882 6.7578 -1.2743 0.0677 1.9288 -0.0676 -0.3858 3.7491 16 FE 2pz 7.3653 -6.7060 -0.0142 2.0169 -0.4118 -0.0236 -0.5465 -0.0155 -0.0883 0.5659 17 FE 3d0 0.0203 0.1118 -0.0015 -0.1927 0.0365 -0.0035 -0.1392 -0.0091 -0.0788 0.6868 18 FE 3d0 -0.0151 0.1535 0.0029 -0.0438 0.0084 0.0076 0.2822 0.0297 0.2202 -1.9472 19 FE 3d0 -2.5056 -8.2193 -0.0987 -2.1059 0.3770 -0.1632 -3.9621 -0.0037 -0.0789 0.3811 20 FE 3d1+ -0.0002 0.0022 -0.1180 0.0060 0.0054 0.2415 -0.0115 -0.3493 -0.7259 -0.0817 21 FE 3d1+ 0.0016 -0.0027 -0.0719 0.0092 0.0926 -0.8157 0.0382 0.7888 1.6767 0.1851 22 FE 3d1+ -0.0171 -0.0123 3.0991 -0.8842 -4.5764 1.6189 -0.0672 -1.3151 -0.5722 -0.0838 23 FE 3d2+ 0.0010 0.0006 -0.1397 0.0015 0.0162 -0.1412 0.0046 -0.7405 0.3240 0.0246 24 FE 3d2+ -0.0006 0.0020 -0.1746 0.0097 -0.0043 0.4840 -0.0171 1.6357 -0.7219 -0.0537 25 FE 3d2+ -0.0180 -0.0375 4.9977 0.0143 0.3650 0.0697 -0.0125 -2.0211 -0.1022 -0.0281 26 FE 4f0 -0.0036 -0.0040 0.0000 -0.0034 0.0000 0.0001 -0.0037 0.0002 0.0027 -0.0175 27 FE 4f1+ 0.0007 -0.0002 0.0014 -0.0012 -0.0063 0.0011 -0.0004 0.0020 0.0095 0.0013 28 FE 4f2+ -0.0003 0.0002 0.0022 0.0015 0.0062 -0.0019 0.0003 -0.0005 -0.0050 -0.0005 29 FE 4f3+ 0.0018 -0.0011 -0.0013 0.0054 -0.0007 -0.0003 0.0003 0.0003 -0.0008 0.0098 30 O1 2pz -0.0834 -0.0020 -0.0785 0.1158 -0.1828 -0.0629 0.0127 -0.0818 0.2111 -0.1035 31 O1 2pz -0.2028 -0.0282 -0.2121 0.2534 -0.5740 -0.0475 0.1902 0.0296 0.2100 0.3306 32 O1 2pz 1.9696 -4.2172 -2.2244 -0.3369 -0.2802 -0.6415 -2.2081 0.7500 -0.0408 0.5086 33 O23 2pz -0.1655 -0.0078 0.0837 0.3205 0.1028 0.0626 0.0170 0.0847 -0.1699 -0.2836 34 O23 2pz -0.3970 -0.0652 0.2185 0.7823 0.3758 0.0676 0.3676 -0.0454 -0.3010 0.6178 35 O23 2pz 3.8436 -8.4650 2.1276 -0.5608 0.4054 0.3518 -4.5025 -0.7608 -0.1602 0.9581 36 N1 1s 0.0381 -0.0393 0.0039 -0.0174 0.0829 -0.1330 -0.1496 0.0010 -0.0236 -0.0179 37 N1 2px -0.0165 -0.1295 -0.1318 -0.1100 0.1314 0.0588 0.5682 0.1642 0.1447 0.3044 38 N1 2px 0.0081 -1.2866 -2.2764 0.6149 0.2665 -1.1464 -1.0325 0.4268 0.1238 0.1689 39 N1 2py -0.0263 -0.2301 0.1369 -0.2245 0.0544 0.7569 0.9530 -0.2745 0.2665 0.4894 40 N1 2py 0.0120 -2.2865 2.3845 0.8117 -0.5578 -0.8121 -1.8432 -0.5955 -0.2325 0.2695 41 N1 2pz 0.2406 0.0124 -0.0945 -0.1401 0.1314 0.5222 0.5368 0.1392 0.3714 -0.6472 42 N1 2pz 2.3497 1.9913 -0.9474 0.6306 0.7390 -1.0682 -0.8662 0.1529 -0.1310 0.4823 43 N2 1s 0.0189 -0.0196 -0.0048 -0.0309 -0.0752 0.1226 -0.0830 0.0002 0.0268 -0.0049 44 N2 2px 0.0163 0.1311 0.0594 0.1413 0.0363 0.6075 -0.5966 -0.1468 0.3857 -0.2266 45 N2 2px -0.0137 1.3037 0.9448 -0.5740 -0.0424 -1.1351 1.1304 -0.2958 -0.0651 -0.1852 46 N2 2pz 0.1189 0.0066 0.0930 -0.1000 -0.0850 -0.4837 0.3023 -0.1371 -0.2820 -0.3660 47 N2 2pz 1.1689 0.9923 0.9904 0.0794 -0.8720 1.0047 -0.5000 -0.1464 0.0732 0.2422 Orbital 31 32 33 Energy 1.2805 1.2930 1.2991 1 FE 1s -0.0091 -0.0679 -0.0129 2 FE 1s -0.0211 -0.1570 -0.0294 3 FE 1s -0.0342 -0.2538 -0.0510 4 FE 1s 0.1495 1.1360 0.2177 5 FE 1s 0.4363 3.1989 0.5609 6 FE 1s 0.1147 0.8127 0.1700 7 FE 2px -0.0027 0.0012 -0.0037 8 FE 2px -0.0211 0.0090 -0.0288 9 FE 2px 0.0308 -0.0150 0.0547 10 FE 2px -0.0347 0.0279 -0.2044 11 FE 2px -0.5895 0.1627 -0.3933 12 FE 2pz -0.0001 -0.0009 -0.0005 13 FE 2pz -0.0010 -0.0071 -0.0043 14 FE 2pz 0.0194 0.1432 0.0295 15 FE 2pz -0.2527 -1.9012 -0.3564 16 FE 2pz -0.2304 -1.6554 -0.3266 17 FE 3d0 -0.0509 -0.3833 -0.0693 18 FE 3d0 0.1449 1.0868 0.1967 19 FE 3d0 -0.2138 -1.5408 -0.3078 20 FE 3d1+ -0.1360 0.0260 0.0007 21 FE 3d1+ 0.4246 -0.0920 0.0955 22 FE 3d1+ -1.6610 0.1579 0.4558 23 FE 3d2+ -0.1376 0.0061 0.0705 24 FE 3d2+ 0.2972 0.0093 -0.2690 25 FE 3d2+ -1.9313 0.1993 0.3346 26 FE 4f0 0.0006 0.0086 0.0009 27 FE 4f1+ 0.0019 0.0007 -0.0029 28 FE 4f2+ 0.0008 -0.0006 -0.0010 29 FE 4f3+ 0.0002 -0.0062 -0.0009 30 O1 2pz -0.0610 0.2048 -0.0911 31 O1 2pz 0.1246 -0.5106 0.2121 32 O1 2pz 0.6208 -0.0348 -0.5837 33 O23 2pz 0.1315 0.3184 0.2059 34 O23 2pz -0.3013 -0.7925 -0.4897 35 O23 2pz -0.6443 -0.1519 0.5843 36 N1 1s 0.0180 0.0256 0.0205 37 N1 2px -1.0965 0.7121 -1.1859 38 N1 2px 1.6465 -0.9193 1.1092 39 N1 2py 1.1030 0.3608 0.1394 40 N1 2py -1.4423 -0.5925 -0.0229 41 N1 2pz -0.7595 -1.2325 0.4213 42 N1 2pz 1.1196 1.8389 -0.1911 43 N2 1s -0.0117 0.0202 -0.0114 44 N2 2px 0.2829 -0.2156 -0.6662 45 N2 2px -0.2465 0.3261 0.7975 46 N2 2pz 0.5127 -0.5273 -0.7950 47 N2 2pz -0.7332 0.9236 0.7713 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.1132 -0.7896 -0.7770 -1.0374 -0.9974 -0.1379 -0.0345 -0.0020 0.0108 0.0828 1 FE 2py 0.1581 0.0194 -0.0042 0.0002 -0.0025 -0.0026 -0.0011 -0.0028 0.0000 0.0142 2 FE 2py 1.0484 0.1390 -0.0302 0.0011 -0.0186 -0.0185 -0.0078 -0.0204 -0.0001 0.1039 3 FE 2py 0.5514 0.0604 -0.0467 0.0046 0.0091 -0.0128 -0.0320 0.0298 -0.0028 0.0981 4 FE 2py 0.0001 -0.1896 -0.1035 0.0081 0.0898 0.1942 0.6218 -0.6480 0.0617 -2.3807 5 FE 2py -0.0015 -0.1779 0.4008 -0.0213 -0.0985 4.1344 2.3476 -2.0593 0.1303 -0.8500 6 FE 3d2- 0.0013 0.0745 0.0983 -0.8765 0.9185 -0.0081 -0.0853 -0.0153 -0.0009 -0.0029 7 FE 3d2- 0.0003 0.0299 0.0984 -0.2403 0.2272 0.0196 -0.0299 -0.0080 -0.0008 -0.0028 8 FE 3d2- 0.0024 0.0672 -0.0129 0.0171 -0.0262 -0.4694 -0.2224 0.3571 -0.0136 0.3109 9 FE 3d1- 0.0013 0.0549 0.1238 0.9135 0.8917 -0.0473 0.0496 -0.0070 0.0014 0.0082 10 FE 3d1- 0.0017 0.0117 0.1320 0.2489 0.2212 -0.0019 0.0423 -0.0012 0.0012 0.0017 11 FE 3d1- 0.0030 -0.0952 0.4276 -0.0534 -0.1918 -0.6848 -0.5173 0.2224 -0.0247 -0.0811 12 FE 4f3- -0.0019 -0.0003 0.0007 -0.0001 -0.0002 0.0005 0.0010 -0.0006 -0.0033 -0.0021 13 FE 4f2- 0.0005 -0.0029 -0.0004 -0.0003 0.0009 -0.0009 0.0024 -0.0015 0.0005 -0.0002 14 FE 4f1- -0.0006 0.0007 0.0005 0.0002 -0.0002 -0.0001 -0.0010 -0.0017 0.0000 -0.0002 15 O23 2pz -0.0068 0.7340 0.3306 0.0142 -0.1797 0.1020 -0.0772 0.1576 -0.0098 0.0898 16 O23 2pz -0.0067 0.6278 0.2124 0.0148 -0.1750 0.1277 -0.0818 0.2180 -0.0137 0.2422 17 O23 2pz -0.0017 -0.0431 0.3647 -0.0345 -0.1216 0.9547 1.2726 -1.8020 0.1333 -4.2461 18 N1 1s 0.0026 -0.0719 0.1842 -0.0074 -0.0348 -0.0206 0.0101 -0.0212 0.0009 0.0367 19 N1 2px -0.0019 0.1892 -0.4576 0.0143 0.1007 -0.0929 0.2571 0.0776 -0.4471 0.1015 20 N1 2px -0.0027 0.1498 -0.4319 0.0247 0.1294 -0.2816 0.8325 0.1759 -1.4960 0.1812 21 N1 2py -0.0031 0.3093 -0.7877 0.0370 0.1743 0.0063 -0.0742 0.4238 0.2395 -0.1957 22 N1 2py -0.0050 0.4007 -0.9712 0.0594 0.2948 -0.3005 -0.1323 1.2459 0.8186 -1.2951 23 N1 2pz -0.0027 0.2663 -0.6505 0.0360 0.1404 -0.0219 -0.2948 -0.3304 0.0089 0.1291 24 N1 2pz -0.0037 0.2936 -0.7934 0.0537 0.2469 -0.1600 -0.7871 -1.0934 0.0369 0.3240 25 N2 2py 0.0001 -0.0091 0.0022 0.0061 0.0000 0.0810 -0.2443 0.1093 -0.2652 -0.1917 26 N2 2py -0.0003 0.0710 -0.1119 0.0083 0.0354 0.0852 -0.7398 0.3532 -0.8858 -0.8281 Orbital 11 12 13 14 15 16 17 18 19 Energy 0.1340 0.2640 0.3393 0.7386 0.9714 1.1982 1.2525 1.2813 1.2981 1 FE 2py 0.0222 0.0094 0.0333 -0.0261 -0.0059 -0.0048 0.0002 -0.0022 0.0044 2 FE 2py 0.1631 0.0691 0.2456 -0.1968 -0.0448 -0.0364 0.0017 -0.0172 0.0337 3 FE 2py 0.1007 0.0828 0.2172 0.1124 0.0067 0.0806 -0.0027 0.0241 -0.0626 4 FE 2py -1.6657 -1.6536 -4.5066 -0.8389 0.4854 -0.4711 0.0032 -0.0229 0.2302 5 FE 2py 2.5153 -0.8979 -1.8466 1.2145 -0.0818 0.3812 0.0441 -0.5197 0.4983 6 FE 3d2- 0.0587 -0.1365 0.0165 0.1394 -0.7341 -0.3205 -0.0064 0.1455 0.0499 7 FE 3d2- 0.0079 -0.1741 0.0009 -0.4834 1.6367 0.7197 0.0113 -0.3332 -0.2280 8 FE 3d2- -1.0604 5.0039 0.3145 -0.0674 -2.0165 0.0940 -0.0995 1.9759 -0.0026 9 FE 3d1- 0.0825 0.1148 -0.0079 0.2379 0.3444 -0.7243 0.0080 -0.1401 0.0264 10 FE 3d1- -0.0508 0.0708 -0.0922 -0.8131 -0.7865 1.6865 -0.0269 0.4227 -0.1807 11 FE 3d1- -0.0686 -3.0573 4.6837 1.6312 1.3041 -0.5847 0.0847 -1.7161 -0.1761 12 FE 4f3- 0.0016 -0.0024 0.0004 0.0010 0.0008 -0.0002 0.0050 -0.0011 -0.0009 13 FE 4f2- 0.0022 0.0017 0.0068 0.0018 -0.0003 0.0051 -0.0002 -0.0012 -0.0016 14 FE 4f1- 0.0017 -0.0006 0.0061 0.0010 -0.0023 0.0089 0.0000 0.0023 0.0018 15 O23 2pz -0.2098 -0.1419 -0.2765 0.1083 -0.1465 -0.3531 -0.0118 0.1152 -0.2568 16 O23 2pz -0.4912 -0.3757 -0.8844 0.0882 0.0665 -0.3979 0.0274 -0.2511 0.6052 17 O23 2pz 1.9321 -3.7998 -0.5319 0.9423 1.2977 -0.0533 0.0363 -1.2358 -0.8347 18 N1 1s 0.1602 -0.0095 -0.1368 -0.2188 -0.0005 -0.0447 -0.0022 0.0192 -0.0290 19 N1 2px -0.0381 -0.1408 -0.0106 0.7133 0.2736 0.3071 -1.4562 0.9515 -0.1666 20 N1 2px -0.6145 -2.3868 0.4190 -0.7327 0.5869 -0.1792 1.0678 -1.3038 0.0753 21 N1 2py 0.0333 -0.0339 -0.1207 0.8567 0.1482 0.5382 0.8377 0.2845 1.1897 22 N1 2py -0.6646 -0.4858 0.0863 -1.9481 0.2501 -0.0688 -0.6213 -0.0803 -1.3662 23 N1 2pz -0.1717 0.1594 -0.1808 0.8618 -0.2418 0.5460 0.0270 -1.1952 -0.9912 24 N1 2pz -1.8893 1.6794 -1.4649 -1.7854 -0.2493 -0.1565 -0.0589 1.6305 0.7530 25 N2 2py 0.0491 0.1058 -0.0516 -0.1874 -0.1607 0.0038 -0.7443 -0.8021 0.8197 26 N2 2py 0.1997 1.8286 -0.3213 -0.3416 -0.3855 0.1203 0.4915 1.1735 -0.8044 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 u2u uu uuu uu -0.999985 0.999969 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 4329.9812343.44 Integral section 0.00 0.00 Orbital transfm. 0.03 0.04 3-part. density 1.09 1.32 Integral section 0.17 0.56 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 252 248 252 248 Reduced: 8 12 13 12 Cond nr: 16. 8.8 8.8 8.8 CPU sec: 1.4 1.0 1.2 0.9 4.5 Case VJTIP Size: 18 12 13 12 Reduced: 0 0 0 0 Cond nr: 0.0 0.0 0.0 0.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJTIM Size: 8 12 13 12 Reduced: 6 10 10 10 Cond nr: .11E+06 .81E+04 .81E+04 .81E+04 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case ATVX Size: 252 248 252 248 Reduced: 26 24 26 24 Cond nr: 49. 35. 35. 35. CPU sec: 2.6 0.7 0.9 0.8 5.0 Case AIVX Size: 52 48 52 48 Reduced: 26 24 26 24 Cond nr: .76E+05 .42E+05 .42E+05 .42E+05 CPU sec: 0.0 0.0 0.0 0.0 0.1 Case VJAIP Size: 3 2 3 2 Reduced: 2 2 3 2 Cond nr: .81E+04 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case VJAIM Size: 3 2 3 2 Reduced: 2 2 3 2 Cond nr: .81E+04 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATP Size: 18 12 13 12 Reduced: 3 2 3 2 Cond nr: .54E+05 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BVATM Size: 8 12 13 12 Reduced: 8 12 13 12 Cond nr: 1.5 1.2 1.2 1.2 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATP Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 Case BJATM Size: 3 2 3 2 Reduced: 3 2 3 2 Cond nr: 1.3 1.0 1.0 1.0 CPU sec: 0.0 0.0 0.0 0.0 0.0 CPU Sum: 4.1 1.7 2.1 1.7 9.5 Total nr of CASPT2 parameters: Before reduction: 3238283 After reduction: 2990289 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.013572-0.049403-0.069041-0.220744-0.122602-0.102248-0.179106-0.584443-1.314014 0.012179 2 0.013540-0.049618-0.069667-0.220527-0.122804-0.102556-0.179299-0.584763-1.315695 0.002699 3 0.013526-0.049594-0.069703-0.220577-0.122777-0.102580-0.179306-0.584729-1.315739 0.000765 4 0.013530-0.049577-0.069686-0.220596-0.122769-0.102580-0.179296-0.584712-1.315686 0.000129 5 0.013529-0.049582-0.069692-0.220592-0.122771-0.102580-0.179299-0.584716-1.315703 0.000204 6 0.013530-0.049577-0.069688-0.220598-0.122769-0.102580-0.179296-0.584711-1.315690 0.000015 7 0.013530-0.049578-0.069687-0.220597-0.122770-0.102580-0.179296-0.584712-1.315689 0.000017 8 0.013530-0.049577-0.069688-0.220597-0.122769-0.102580-0.179296-0.584711-1.315690 0.000006 9 0.013530-0.049577-0.069688-0.220597-0.122769-0.102580-0.179296-0.584711-1.315690 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00163492 0.00423281 0.00386061 0.00380147 0.01352981 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM -0.00730656 -0.01780309 -0.00698062 -0.01748715 -0.04957742 ATVX -0.03576413 -0.01008797 -0.01426944 -0.00956615 -0.06968769 AIVX -0.05270847 -0.03914712 -0.08976674 -0.03897492 -0.22059725 VJAIP -0.01339839 -0.01630887 -0.02350364 -0.01510664 -0.06831754 VJAIM -0.01040151 -0.01341146 -0.01836257 -0.01227638 -0.05445191 BVATP -0.00636271 -0.00217789 -0.00617961 -0.00216613 -0.01688634 BVATM -0.01702623 -0.02582428 -0.01703775 -0.02580568 -0.08569395 BJATP -0.03157062 -0.01504333 -0.02326163 -0.01458146 -0.08445705 BJATM -0.03492646 -0.01665569 -0.02700018 -0.01625655 -0.09483888 BJAIP -0.16322921 -0.09370748 -0.09023489 -0.04962343 -0.39679502 BJAIM -0.03397625 -0.04766312 -0.05433172 -0.05194535 -0.18791643 Summed: -0.40503561 -0.29359749 -0.36706818 -0.24998838 -1.31568966 Reference energy: -303.4844030413 E2 (Non-variational): -1.3156896613 Shift correction: -0.0223942484 E2 (Variational): -1.3380839097 Total energy: -304.8224869511 Residual norm: 0.0000000970 Reference weight: 0.72002 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1722679724 One Inactive Excited: -0.3863633664 Two Inactive Excited: -0.7570583224 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.004 0.18294744 0.00023279 -0.00024865 -0.00000006 VJTU 1 Mu1.0002 In1.004 0.21375546 -0.00041961 0.00042830 -0.00000018 VJTU 1 Mu1.0003 In1.004 0.22656483 0.00013552 -0.00015759 -0.00000002 VJTU 1 Mu1.0004 In1.004 0.23652618 -0.00002057 0.00001724 0.00000000 VJTU 1 Mu1.0005 In1.004 0.28496141 -0.00139732 0.00168728 -0.00000236 VJTU 1 Mu1.0001 In1.005 0.15855753 0.00001097 -0.00001099 0.00000000 VJTU 1 Mu1.0002 In1.005 0.18936555 -0.00014563 0.00014479 -0.00000002 VJTU 1 Mu1.0003 In1.005 0.20217492 -0.00002231 0.00003612 0.00000000 VJTU 1 Mu1.0004 In1.005 0.21213627 -0.00005743 0.00007541 0.00000000 VJTU 1 Mu1.0005 In1.005 0.26057150 0.00171322 -0.00207622 -0.00000356 VJTU 1 Mu1.0006 In1.005 0.29529706 -0.00157130 0.00194436 -0.00000306 VJTU 1 Mu1.0001 In1.006 -0.40078136 0.00076856 0.00091783 0.00000071 VJTU 1 Mu1.0002 In1.006 -0.36997335 -0.00233664 -0.00269048 0.00000629 VJTU 1 Mu1.0003 In1.006 -0.35716397 0.00063544 0.00075966 0.00000048 VJTU 1 Mu1.0004 In1.006 -0.34720263 -0.00054504 -0.00067508 0.00000037 VJTU 1 Mu1.0005 In1.006 -0.29876739 -0.00438240 -0.00503850 0.00002208 VJTU 1 Mu1.0006 In1.006 -0.26404184 -0.01701260 -0.01861389 0.00031667 VJTU 1 Mu1.0007 In1.006 -0.08163540 -0.00025389 0.00099750 -0.00000025 VJTU 1 Mu1.0008 In1.006 -0.05245220 0.00045387 -0.00000269 0.00000000 VJTU 1 Mu1.0001 In1.007 -0.46445853 -0.00033499 -0.00040232 0.00000013 VJTU 1 Mu1.0002 In1.007 -0.43365052 0.00044769 0.00053126 0.00000024 VJTU 1 Mu1.0003 In1.007 -0.42084115 -0.00027785 -0.00031441 0.00000009 VJTU 1 Mu1.0004 In1.007 -0.41087980 0.00035676 0.00043640 0.00000016 VJTU 1 Mu1.0005 In1.007 -0.36244457 -0.01145859 -0.01417970 0.00016248 VJTU 1 Mu1.0006 In1.007 -0.32771901 0.00472001 0.00569123 0.00002686 VJTU 1 Mu1.0007 In1.007 -0.14531257 0.00082275 0.00091342 0.00000075 VJTU 1 Mu1.0008 In1.007 -0.11612937 0.00070733 0.00127784 0.00000090 VJTU 1 Mu1.0001 In1.008 -0.54675795 -0.00004066 -0.00003296 0.00000000 VJTU 1 Mu1.0002 In1.008 -0.51594994 0.00020206 0.00010777 0.00000002 VJTU 1 Mu1.0003 In1.008 -0.50314057 -0.00004019 -0.00000899 0.00000000 VJTU 1 Mu1.0004 In1.008 -0.49317922 0.00009446 0.00013595 0.00000001 VJTU 1 Mu1.0005 In1.008 -0.44474399 0.00093991 0.00097333 0.00000091 VJTU 1 Mu1.0006 In1.008 -0.41001843 0.00136291 0.00065258 0.00000089 VJTU 1 Mu1.0007 In1.008 -0.22761199 0.00011654 -0.00039295 -0.00000005 VJTU 1 Mu1.0008 In1.008 -0.19842879 -0.00001734 0.00005659 0.00000000 VJTU 1 Mu1.0001 In1.009 -0.57341249 0.00036318 0.00034692 0.00000013 VJTU 1 Mu1.0002 In1.009 -0.54260448 -0.00029139 -0.00030717 0.00000009 VJTU 1 Mu1.0003 In1.009 -0.52979511 0.00041647 0.00046159 0.00000019 VJTU 1 Mu1.0004 In1.009 -0.51983376 -0.00013001 -0.00004162 0.00000001 VJTU 1 Mu1.0005 In1.009 -0.47139853 0.01744946 0.02132452 0.00037210 VJTU 1 Mu1.0006 In1.009 -0.43667297 -0.00445872 -0.00545848 0.00002434 VJTU 1 Mu1.0007 In1.009 -0.25426653 0.00029772 -0.00039021 -0.00000012 VJTU 1 Mu1.0008 In1.009 -0.22508333 0.00070975 -0.00166023 -0.00000118 VJTU 1 Mu1.0001 In1.010 -0.62222257 0.00045182 0.00037138 0.00000017 VJTU 1 Mu1.0002 In1.010 -0.59141455 -0.00048258 -0.00053977 0.00000026 VJTU 1 Mu1.0003 In1.010 -0.57860518 0.00069967 0.00081704 0.00000057 VJTU 1 Mu1.0004 In1.010 -0.56864383 -0.00022594 -0.00008957 0.00000002 VJTU 1 Mu1.0005 In1.010 -0.52020860 0.02449463 0.02952991 0.00072332 VJTU 1 Mu1.0006 In1.010 -0.48548305 -0.00637289 -0.00780968 0.00004977 VJTU 1 Mu1.0007 In1.010 -0.30307661 -0.00080658 -0.00196777 0.00000159 VJTU 1 Mu1.0008 In1.010 -0.27389341 0.00015206 -0.00361837 -0.00000055 VJTU 2 Mu2.0001 In2.002 0.16650402 0.00006051 -0.00005588 0.00000000 VJTU 2 Mu2.0002 In2.002 0.16755834 0.00031321 -0.00029025 -0.00000009 VJTU 2 Mu2.0003 In2.002 0.19334761 0.00004052 -0.00001779 0.00000000 VJTU 2 Mu2.0004 In2.002 0.19568722 0.00006500 -0.00007567 0.00000000 VJTU 2 Mu2.0005 In2.002 0.20228390 -0.00018291 0.00019918 -0.00000004 VJTU 2 Mu2.0006 In2.002 0.20759760 0.00113095 -0.00123780 -0.00000140 VJTU 2 Mu2.0007 In2.002 0.22253081 0.00006777 -0.00003536 0.00000000 VJTU 2 Mu2.0008 In2.002 0.24232315 -0.00046986 0.00057045 -0.00000027 VJTU 2 Mu2.0009 In2.002 0.27348985 0.00408002 -0.00501701 -0.00002047 VJTU 2 Mu2.0001 In2.003 -0.46012218 0.00034315 0.00042272 0.00000015 VJTU 2 Mu2.0002 In2.003 -0.45906786 -0.00143457 -0.00168635 0.00000242 VJTU 2 Mu2.0003 In2.003 -0.43327859 -0.00027015 -0.00033499 0.00000009 VJTU 2 Mu2.0004 In2.003 -0.43093899 0.00039228 0.00048500 0.00000019 VJTU 2 Mu2.0005 In2.003 -0.42434230 0.00090059 0.00108759 0.00000098 VJTU 2 Mu2.0006 In2.003 -0.41902861 -0.00372087 -0.00442801 0.00001648 VJTU 2 Mu2.0007 In2.003 -0.40409539 0.00014293 0.00009957 0.00000001 VJTU 2 Mu2.0008 In2.003 -0.38430305 0.00166542 0.00202500 0.00000337 VJTU 2 Mu2.0009 In2.003 -0.35313635 -0.01962130 -0.02404314 0.00047176 VJTU 2 Mu2.0010 In2.003 -0.31309710 -0.03567747 -0.04275769 0.00152549 VJTU 2 Mu2.0011 In2.003 -0.11179303 0.00047729 0.00010140 0.00000005 VJTU 2 Mu2.0012 In2.003 -0.08494943 0.00073892 0.00376941 0.00000279 VJTU 2 Mu2.0001 In2.004 -0.57696216 -0.00038620 -0.00040192 0.00000016 VJTU 2 Mu2.0002 In2.004 -0.57590783 0.00043087 0.00044426 0.00000019 VJTU 2 Mu2.0003 In2.004 -0.55011856 0.00053545 0.00062505 0.00000033 VJTU 2 Mu2.0004 In2.004 -0.54777896 -0.00052789 -0.00071221 0.00000038 VJTU 2 Mu2.0005 In2.004 -0.54118228 -0.00062308 -0.00068790 0.00000043 VJTU 2 Mu2.0006 In2.004 -0.53586858 -0.00266893 -0.00315411 0.00000842 VJTU 2 Mu2.0007 In2.004 -0.52093536 -0.00021882 -0.00022078 0.00000005 VJTU 2 Mu2.0008 In2.004 -0.50114302 0.00037945 0.00043648 0.00000017 VJTU 2 Mu2.0009 In2.004 -0.46997632 0.01013038 0.01228460 0.00012445 VJTU 2 Mu2.0010 In2.004 -0.42993707 -0.03014487 -0.03766771 0.00113549 VJTU 2 Mu2.0011 In2.004 -0.22863300 0.00002668 0.00300649 0.00000008 VJTU 2 Mu2.0012 In2.004 -0.20178940 0.00118223 0.00645219 0.00000763 VJTU 2 Mu2.0001 In2.005 -0.62656620 0.00064350 0.00062346 0.00000040 VJTU 2 Mu2.0002 In2.005 -0.62551188 -0.00189175 -0.00209751 0.00000397 VJTU 2 Mu2.0003 In2.005 -0.59972260 -0.00095989 -0.00112350 0.00000108 VJTU 2 Mu2.0004 In2.005 -0.59738300 0.00097808 0.00119757 0.00000117 VJTU 2 Mu2.0005 In2.005 -0.59078632 0.00150150 0.00169418 0.00000254 VJTU 2 Mu2.0006 In2.005 -0.58547262 -0.00132512 -0.00152654 0.00000202 VJTU 2 Mu2.0007 In2.005 -0.57053940 0.00022055 0.00000001 0.00000000 VJTU 2 Mu2.0008 In2.005 -0.55074706 0.00110307 0.00127067 0.00000140 VJTU 2 Mu2.0009 In2.005 -0.51958037 -0.02934660 -0.03548977 0.00104150 VJTU 2 Mu2.0010 In2.005 -0.47954111 -0.00636384 -0.00781934 0.00004976 VJTU 2 Mu2.0011 In2.005 -0.27823704 0.00071837 -0.00260175 -0.00000187 VJTU 2 Mu2.0012 In2.005 -0.25139345 0.00063226 0.00441203 0.00000279 VJTU 2 Mu2.0001 In2.006 -0.65770353 -0.00016047 -0.00039990 0.00000006 VJTU 2 Mu2.0002 In2.006 -0.65664920 -0.00030602 -0.00033546 0.00000010 VJTU 2 Mu2.0003 In2.006 -0.63085993 0.00000488 0.00011089 0.00000000 VJTU 2 Mu2.0004 In2.006 -0.62852033 0.00036256 0.00052826 0.00000019 VJTU 2 Mu2.0005 In2.006 -0.62192365 0.00020641 0.00020192 0.00000004 VJTU 2 Mu2.0006 In2.006 -0.61660995 -0.00001394 -0.00000675 0.00000000 VJTU 2 Mu2.0007 In2.006 -0.60167673 0.00071525 0.00104130 0.00000074 VJTU 2 Mu2.0008 In2.006 -0.58188439 0.00013376 0.00014508 0.00000002 VJTU 2 Mu2.0009 In2.006 -0.55071770 -0.00498322 -0.00592697 0.00002954 VJTU 2 Mu2.0010 In2.006 -0.51067844 0.00015490 0.00019334 0.00000003 VJTU 2 Mu2.0011 In2.006 -0.30937437 -0.00035018 -0.00077366 0.00000027 VJTU 2 Mu2.0012 In2.006 -0.28253078 0.00011217 0.00044889 0.00000005 VJTU 3 Mu3.0001 In3.004 -0.51225404 0.00162917 0.00196748 0.00000321 VJTU 3 Mu3.0002 In3.004 -0.48307084 -0.00046178 -0.00049162 0.00000023 VJTU 3 Mu3.0003 In3.004 -0.48054704 0.00007242 0.00005603 0.00000000 VJTU 3 Mu3.0004 In3.004 -0.47752849 -0.00058866 -0.00069454 0.00000041 VJTU 3 Mu3.0005 In3.004 -0.45370344 0.00030846 0.00033023 0.00000010 VJTU 3 Mu3.0006 In3.004 -0.44834529 -0.00024439 -0.00025063 0.00000006 VJTU 3 Mu3.0007 In3.004 -0.44050778 0.00045016 0.00053802 0.00000024 VJTU 3 Mu3.0008 In3.004 -0.41366419 0.00027534 0.00045044 0.00000012 VJTU 3 Mu3.0009 In3.004 -0.40632254 0.01302500 0.01587266 0.00020674 VJTU 3 Mu3.0010 In3.004 -0.37713934 -0.00312514 -0.00375839 0.00001175 VJTU 3 Mu3.0011 In3.004 -0.16392489 0.00144745 0.00090718 0.00000131 VJTU 3 Mu3.0012 In3.004 -0.12919933 0.00446015 0.00213434 0.00000952 VJTU 3 Mu3.0013 In3.004 -0.05799338 0.00141149 0.00070011 0.00000099 VJTU 3 Mu3.0001 In3.005 -0.60081206 -0.00057534 -0.00069137 0.00000040 VJTU 3 Mu3.0002 In3.005 -0.57162886 -0.00177275 -0.00209113 0.00000371 VJTU 3 Mu3.0003 In3.005 -0.56910506 0.00000393 -0.00001776 0.00000000 VJTU 3 Mu3.0004 In3.005 -0.56608651 -0.00003058 -0.00016771 0.00000001 VJTU 3 Mu3.0005 In3.005 -0.54226146 0.00034972 0.00046419 0.00000016 VJTU 3 Mu3.0006 In3.005 -0.53690331 0.00029051 0.00038479 0.00000011 VJTU 3 Mu3.0007 In3.005 -0.52906580 0.00011612 0.00012118 0.00000001 VJTU 3 Mu3.0008 In3.005 -0.50222221 -0.00067798 -0.00098538 0.00000067 VJTU 3 Mu3.0009 In3.005 -0.49488056 -0.00751023 -0.00930805 0.00006991 VJTU 3 Mu3.0010 In3.005 -0.46569736 -0.01529310 -0.01883464 0.00028804 VJTU 3 Mu3.0011 In3.005 -0.25248291 -0.01090280 -0.01011617 0.00011029 VJTU 3 Mu3.0012 In3.005 -0.21775735 0.00072687 0.00110713 0.00000080 VJTU 3 Mu3.0013 In3.005 -0.14655140 -0.04129033 -0.03956453 0.00163363 VJTU 3 Mu3.0001 In3.006 -0.60892733 -0.00046457 -0.00054730 0.00000025 VJTU 3 Mu3.0002 In3.006 -0.57974413 -0.00051822 -0.00063628 0.00000033 VJTU 3 Mu3.0003 In3.006 -0.57722032 -0.00002900 -0.00004603 0.00000000 VJTU 3 Mu3.0004 In3.006 -0.57420177 0.00011862 0.00014734 0.00000002 VJTU 3 Mu3.0005 In3.006 -0.55037673 0.00004101 0.00004790 0.00000000 VJTU 3 Mu3.0006 In3.006 -0.54501857 0.00008262 0.00008593 0.00000001 VJTU 3 Mu3.0007 In3.006 -0.53718107 0.00002936 0.00006253 0.00000000 VJTU 3 Mu3.0008 In3.006 -0.51033747 -0.00029269 -0.00043138 0.00000013 VJTU 3 Mu3.0009 In3.006 -0.50299582 -0.00437967 -0.00541175 0.00002370 VJTU 3 Mu3.0010 In3.006 -0.47381262 -0.00457262 -0.00593732 0.00002715 VJTU 3 Mu3.0011 In3.006 -0.26059817 0.00008421 0.00134771 0.00000011 VJTU 3 Mu3.0012 In3.006 -0.22587261 -0.00102457 -0.00092185 0.00000094 VJTU 3 Mu3.0013 In3.006 -0.15466666 0.01752369 0.01807735 0.00031678 VJTU 3 Mu3.0001 In3.007 -0.63916372 0.00390800 0.00428524 0.00001675 VJTU 3 Mu3.0002 In3.007 -0.60998052 -0.00161707 -0.00177055 0.00000286 VJTU 3 Mu3.0003 In3.007 -0.60745671 0.00028374 0.00027435 0.00000008 VJTU 3 Mu3.0004 In3.007 -0.60443816 -0.00143192 -0.00159937 0.00000229 VJTU 3 Mu3.0005 In3.007 -0.58061312 0.00091234 0.00097041 0.00000089 VJTU 3 Mu3.0006 In3.007 -0.57525496 -0.00044151 -0.00039833 0.00000018 VJTU 3 Mu3.0007 In3.007 -0.56741746 0.00115113 0.00135416 0.00000156 VJTU 3 Mu3.0008 In3.007 -0.54057386 0.00022940 0.00046071 0.00000011 VJTU 3 Mu3.0009 In3.007 -0.53323221 0.02874360 0.03385878 0.00097322 VJTU 3 Mu3.0010 In3.007 -0.50404901 -0.01159816 -0.01395683 0.00016187 VJTU 3 Mu3.0011 In3.007 -0.29083456 0.00076198 0.00000765 0.00000001 VJTU 3 Mu3.0012 In3.007 -0.25610900 0.01084056 0.00722438 0.00007832 VJTU 3 Mu3.0013 In3.007 -0.18490305 -0.00450085 -0.00465306 0.00002094 VJTU 4 Mu4.0001 In4.002 -0.59615803 -0.00038457 -0.00040204 0.00000015 VJTU 4 Mu4.0002 In4.002 -0.57194669 -0.00114818 -0.00134000 0.00000154 VJTU 4 Mu4.0003 In4.002 -0.56697483 -0.00023203 -0.00026704 0.00000006 VJTU 4 Mu4.0004 In4.002 -0.55611877 -0.00012150 0.00002952 0.00000000 VJTU 4 Mu4.0005 In4.002 -0.54510310 -0.00178707 -0.00178830 0.00000320 VJTU 4 Mu4.0006 In4.002 -0.53722114 0.00077646 0.00097490 0.00000076 VJTU 4 Mu4.0007 In4.002 -0.52693557 0.00041951 0.00054399 0.00000023 VJTU 4 Mu4.0008 In4.002 -0.51037754 0.00091111 0.00127363 0.00000116 VJTU 4 Mu4.0009 In4.002 -0.46601519 -0.01737435 -0.02212758 0.00038445 VJTU 4 Mu4.0010 In4.002 -0.43917159 -0.02324387 -0.02784111 0.00064714 VJTU 4 Mu4.0011 In4.002 -0.24782887 -0.00070226 -0.00012182 0.00000009 VJTU 4 Mu4.0012 In4.002 -0.20778961 -0.00047198 -0.00511796 0.00000242 VJTU 4 Mu4.0001 In4.003 -0.60873427 -0.00015729 -0.00018983 0.00000003 VJTU 4 Mu4.0002 In4.003 -0.58452293 -0.00107369 -0.00118130 0.00000127 VJTU 4 Mu4.0003 In4.003 -0.57955107 -0.00002554 -0.00002491 0.00000000 VJTU 4 Mu4.0004 In4.003 -0.56869501 -0.00007368 -0.00002436 0.00000000 VJTU 4 Mu4.0005 In4.003 -0.55767934 -0.00430432 -0.00482458 0.00002077 VJTU 4 Mu4.0006 In4.003 -0.54979738 0.00045628 0.00052575 0.00000024 VJTU 4 Mu4.0007 In4.003 -0.53951181 0.00020616 0.00035525 0.00000007 VJTU 4 Mu4.0008 In4.003 -0.52295378 0.00156114 0.00193017 0.00000301 VJTU 4 Mu4.0009 In4.003 -0.47859143 -0.01218182 -0.01489299 0.00018142 VJTU 4 Mu4.0010 In4.003 -0.45174783 -0.04556824 -0.05599312 0.00255151 VJTU 4 Mu4.0011 In4.003 -0.26040511 -0.00052412 -0.00211131 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0.00000014 VJTIM 1 Mu1.0003 In1.009 In1.008 -0.40909761 0.00004020 0.00005527 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.008 -0.39913626 -0.00035796 -0.00043389 0.00000016 VJTIM 1 Mu1.0005 In1.009 In1.008 -0.35070103 -0.00004597 0.00003052 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 -0.31597548 0.00016759 0.00006004 0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.004 0.22819016 -0.00020714 0.00018959 -0.00000004 VJTIM 1 Mu1.0002 In1.010 In1.004 0.25898834 0.00041621 -0.00048158 -0.00000020 VJTIM 1 Mu1.0003 In1.010 In1.004 0.27179771 0.00001379 -0.00001445 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.004 0.28175906 0.00071176 -0.00070423 -0.00000050 VJTIM 1 Mu1.0001 In1.010 In1.005 0.20380025 0.00010366 -0.00009226 -0.00000001 VJTIM 1 Mu1.0002 In1.010 In1.005 0.23459843 0.00004799 -0.00007104 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.005 0.24740780 0.00003009 -0.00001809 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.005 0.25736915 -0.00034869 0.00034800 -0.00000012 VJTIM 1 Mu1.0001 In1.010 In1.006 -0.35553864 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VJTIM 1 Mu1.0004 In2.006 In2.002 0.23228273 0.00063416 -0.00055189 -0.00000035 VJTIM 1 Mu1.0005 In2.006 In2.002 0.28071796 0.00006001 -0.00005863 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.44791237 0.00160918 0.00168846 0.00000272 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.41711419 0.00000726 0.00000372 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.003 -0.40430482 -0.00054561 -0.00066373 0.00000036 VJTIM 1 Mu1.0004 In2.006 In2.003 -0.39434347 -0.00134451 -0.00143099 0.00000192 VJTIM 1 Mu1.0005 In2.006 In2.003 -0.34590824 0.00004498 0.00003036 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.003 -0.31118268 0.00001482 0.00002150 0.00000000 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.56475234 -0.00005408 -0.00003591 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.53395416 0.00000596 0.00002343 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.52114479 -0.00044666 -0.00050061 0.00000022 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.51118344 0.00039085 0.00036370 0.00000014 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.46274821 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Mu1.0006 In3.005 In3.004 -0.27577040 -0.00122374 -0.00136218 0.00000167 VJTIM 1 Mu1.0001 In3.006 In3.004 -0.42061534 -0.00013032 -0.00019244 0.00000003 VJTIM 1 Mu1.0002 In3.006 In3.004 -0.38981717 0.00020447 0.00025610 0.00000005 VJTIM 1 Mu1.0003 In3.006 In3.004 -0.37700779 0.00011389 0.00010902 0.00000001 VJTIM 1 Mu1.0004 In3.006 In3.004 -0.36704645 0.00008018 0.00008484 0.00000001 VJTIM 1 Mu1.0005 In3.006 In3.004 -0.31861121 0.00038002 0.00041023 0.00000016 VJTIM 1 Mu1.0006 In3.006 In3.004 -0.28388566 0.00065386 0.00068471 0.00000045 VJTIM 1 Mu1.0001 In3.006 In3.005 -0.50917336 -0.00022257 -0.00021882 0.00000005 VJTIM 1 Mu1.0002 In3.006 In3.005 -0.47837519 -0.00027712 -0.00017945 0.00000005 VJTIM 1 Mu1.0003 In3.006 In3.005 -0.46556581 -0.00023099 -0.00021068 0.00000005 VJTIM 1 Mu1.0004 In3.006 In3.005 -0.45560447 -0.00000725 0.00001026 0.00000000 VJTIM 1 Mu1.0005 In3.006 In3.005 -0.40716923 -0.00174872 -0.00209676 0.00000367 VJTIM 1 Mu1.0006 In3.006 In3.005 -0.37244368 -0.00050447 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Mu2.0002 In2.003 In1.007 -0.25607095 -0.00084852 -0.00077377 0.00000066 VJTIM 2 Mu2.0003 In2.003 In1.007 -0.23028129 0.00031572 0.00029513 0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.007 -0.22793262 0.00002219 0.00001485 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.007 -0.22134539 0.00033619 0.00026218 0.00000009 VJTIM 2 Mu2.0006 In2.003 In1.007 -0.21603169 -0.00217879 -0.00184086 0.00000401 VJTIM 2 Mu2.0007 In2.003 In1.007 -0.20108902 -0.00184732 -0.00161478 0.00000298 VJTIM 2 Mu2.0008 In2.003 In1.007 -0.18130613 0.00075096 0.00054693 0.00000041 VJTIM 2 Mu2.0009 In2.003 In1.007 -0.15013944 -0.00279980 -0.00082071 0.00000230 VJTIM 2 Mu2.0010 In2.003 In1.007 -0.11010018 -0.00464021 -0.00094185 0.00000437 VJTIM 2 Mu2.0001 In2.003 In1.008 -0.33942431 0.00040272 0.00034698 0.00000014 VJTIM 2 Mu2.0002 In2.003 In1.008 -0.33837037 0.00011423 0.00015507 0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.008 -0.31258071 -0.00009131 -0.00006571 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.008 -0.31023204 0.00010200 0.00009404 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.008 -0.30364481 0.00031342 0.00040134 0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.008 -0.29833111 0.00030905 0.00039124 0.00000012 VJTIM 2 Mu2.0007 In2.003 In1.008 -0.28338844 0.00010141 0.00017226 0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.008 -0.26360555 0.00032767 0.00045214 0.00000015 VJTIM 2 Mu2.0009 In2.003 In1.008 -0.23243886 -0.00031481 -0.00017836 0.00000006 VJTIM 2 Mu2.0010 In2.003 In1.008 -0.19239960 -0.00030625 -0.00005260 0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.009 -0.36607885 0.00071807 0.00070918 0.00000051 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.36502490 0.00095395 0.00123117 0.00000117 VJTIM 2 Mu2.0003 In2.003 In1.009 -0.33923525 -0.00141434 -0.00152143 0.00000215 VJTIM 2 Mu2.0004 In2.003 In1.009 -0.33688658 0.00000279 0.00008848 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.009 -0.33029935 -0.00003923 -0.00013217 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.009 -0.32498565 0.00218226 0.00280046 0.00000611 VJTIM 2 Mu2.0007 In2.003 In1.009 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VJTIM 2 Mu2.0010 In2.003 In1.010 -0.26786422 0.00120760 -0.00041917 -0.00000051 VJTIM 2 Mu2.0001 In2.004 In1.004 0.27344112 0.00005104 -0.00004446 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.004 0.27449506 0.00008373 -0.00009211 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.005 0.24905121 0.00004125 -0.00003058 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.005 0.25010515 -0.00004005 0.00003291 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.005 0.27589480 0.00002137 -0.00001591 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.005 0.27824348 -0.00020385 0.00020644 -0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.005 0.28483071 0.00022553 -0.00021482 -0.00000005 VJTIM 2 Mu2.0006 In2.004 In1.005 0.29014440 0.00024514 -0.00019315 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.006 -0.31028768 0.00165687 0.00158879 0.00000263 VJTIM 2 Mu2.0002 In2.004 In1.006 -0.30923374 0.00018736 0.00021572 0.00000004 VJTIM 2 Mu2.0003 In2.004 In1.006 -0.28344409 0.00153927 0.00136969 0.00000211 VJTIM 2 Mu2.0004 In2.004 In1.006 -0.28109541 0.00050135 0.00048733 0.00000024 VJTIM 2 Mu2.0005 In2.004 In1.006 -0.27450819 0.00058067 0.00068201 0.00000040 VJTIM 2 Mu2.0006 In2.004 In1.006 -0.26919449 -0.00040830 -0.00047328 0.00000019 VJTIM 2 Mu2.0007 In2.004 In1.006 -0.25425182 0.00132869 0.00135883 0.00000181 VJTIM 2 Mu2.0008 In2.004 In1.006 -0.23446893 -0.00164167 -0.00175519 0.00000288 VJTIM 2 Mu2.0009 In2.004 In1.006 -0.20330223 0.00002662 -0.00002437 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.006 -0.16326298 -0.00033754 -0.00011518 0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.37396486 -0.00047030 -0.00049380 0.00000023 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.37291092 0.00039581 0.00042197 0.00000017 VJTIM 2 Mu2.0003 In2.004 In1.007 -0.34712126 0.00020944 0.00008177 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.007 -0.34477259 -0.00091823 -0.00095338 0.00000088 VJTIM 2 Mu2.0005 In2.004 In1.007 -0.33818536 -0.00030927 -0.00029071 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.007 -0.33287166 -0.00147923 -0.00144708 0.00000214 VJTIM 2 Mu2.0007 In2.004 In1.007 -0.31792899 -0.00029059 -0.00016711 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.007 -0.29814611 0.00042633 0.00042830 0.00000018 VJTIM 2 Mu2.0009 In2.004 In1.007 -0.26697941 0.00151361 0.00063064 0.00000095 VJTIM 2 Mu2.0010 In2.004 In1.007 -0.22694015 -0.00397151 -0.00122885 0.00000488 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.45626428 -0.00036957 -0.00033970 0.00000013 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.45521034 -0.00008739 -0.00009542 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.008 -0.42942069 -0.00029097 -0.00025589 0.00000007 VJTIM 2 Mu2.0004 In2.004 In1.008 -0.42707201 -0.00013616 -0.00012838 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.008 -0.42048478 -0.00031482 -0.00031615 0.00000010 VJTIM 2 Mu2.0006 In2.004 In1.008 -0.41517108 0.00004052 0.00007519 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.008 -0.40022841 -0.00036808 -0.00041793 0.00000015 VJTIM 2 Mu2.0008 In2.004 In1.008 -0.38044553 0.00014465 0.00020773 0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.008 -0.34927883 0.00010104 0.00005434 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.008 -0.30923957 -0.00029834 -0.00009006 0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.48291882 -0.00021526 -0.00019895 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.48186488 -0.00040572 -0.00057922 0.00000023 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.45607522 -0.00045534 -0.00051890 0.00000024 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.45372655 0.00079155 0.00078750 0.00000062 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.44713932 0.00011754 0.00020138 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.44182562 0.00163130 0.00210057 0.00000343 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.42688295 0.00158722 0.00159284 0.00000253 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.40710007 -0.00031975 -0.00039763 0.00000013 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.37593337 0.00096889 0.00019130 0.00000019 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.33589411 -0.00327421 -0.00104535 0.00000342 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.53172889 -0.00041515 -0.00036356 0.00000015 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.53067495 -0.00093347 -0.00098501 0.00000092 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.50488530 -0.00067708 -0.00060941 0.00000041 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.50253662 0.00120856 0.00120536 0.00000146 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.49594940 0.00036534 0.00035068 0.00000013 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.49063570 0.00285286 0.00308788 0.00000881 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.47569303 0.00238349 0.00235173 0.00000561 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.45591014 -0.00058553 -0.00063888 0.00000037 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.42474344 -0.00018836 0.00034087 -0.00000006 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38470419 0.00131738 -0.00011425 -0.00000015 VJTIM 2 Mu2.0001 In2.005 In1.004 0.22383707 -0.00004834 0.00004356 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.004 0.22489102 -0.00018023 0.00017419 -0.00000003 VJTIM 2 Mu2.0003 In2.005 In1.004 0.25068067 0.00051705 -0.00049017 -0.00000025 VJTIM 2 Mu2.0004 In2.005 In1.004 0.25302935 -0.00019166 0.00017715 -0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.004 0.25961657 -0.00039710 0.00045258 -0.00000018 VJTIM 2 Mu2.0006 In2.005 In1.004 0.26493027 0.00000736 -0.00001296 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.004 0.27987294 -0.00086003 0.00089238 -0.00000077 VJTIM 2 Mu2.0008 In2.005 In1.004 0.29965583 -0.00005774 0.00007377 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.005 0.19944716 -0.00019078 0.00014178 -0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.005 0.20050111 0.00026464 -0.00021406 -0.00000006 VJTIM 2 Mu2.0003 In2.005 In1.005 0.22629076 -0.00005499 0.00007913 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.005 0.22863944 0.00011728 -0.00009988 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.005 0.23522666 -0.00023451 0.00021316 -0.00000005 VJTIM 2 Mu2.0006 In2.005 In1.005 0.24054036 0.00004791 -0.00001836 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.005 0.25548303 0.00035913 -0.00034812 -0.00000013 VJTIM 2 Mu2.0008 In2.005 In1.005 0.27526592 -0.00003845 0.00001249 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.006 -0.35989173 -0.00196454 -0.00200663 0.00000394 VJTIM 2 Mu2.0002 In2.005 In1.006 -0.35883779 -0.00049883 -0.00058541 0.00000029 VJTIM 2 Mu2.0003 In2.005 In1.006 -0.33304813 0.00222339 0.00223673 0.00000497 VJTIM 2 Mu2.0004 In2.005 In1.006 -0.33069946 -0.00062364 -0.00064650 0.00000040 VJTIM 2 Mu2.0005 In2.005 In1.006 -0.32411223 -0.00153989 -0.00187825 0.00000289 VJTIM 2 Mu2.0006 In2.005 In1.006 -0.31879853 -0.00020580 -0.00021133 0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.006 -0.30385586 -0.00143452 -0.00161644 0.00000232 VJTIM 2 Mu2.0008 In2.005 In1.006 -0.28407297 -0.00039889 -0.00047059 0.00000019 VJTIM 2 Mu2.0009 In2.005 In1.006 -0.25290628 -0.00029177 -0.00011197 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.006 -0.21286702 -0.00007506 -0.00003746 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.42356890 0.00070013 0.00067365 0.00000047 VJTIM 2 Mu2.0002 In2.005 In1.007 -0.42251496 -0.00136797 -0.00140076 0.00000192 VJTIM 2 Mu2.0003 In2.005 In1.007 -0.39672531 0.00010313 0.00017690 0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.007 -0.39437663 0.00120694 0.00126187 0.00000152 VJTIM 2 Mu2.0005 In2.005 In1.007 -0.38778940 0.00060467 0.00056883 0.00000034 VJTIM 2 Mu2.0006 In2.005 In1.007 -0.38247570 -0.00040661 -0.00033712 0.00000014 VJTIM 2 Mu2.0007 In2.005 In1.007 -0.36753304 -0.00212039 -0.00219644 0.00000466 VJTIM 2 Mu2.0008 In2.005 In1.007 -0.34775015 0.00024165 0.00016035 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.007 -0.31658345 -0.00388229 -0.00142630 0.00000554 VJTIM 2 Mu2.0010 In2.005 In1.007 -0.27654420 -0.00080312 -0.00027335 0.00000022 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.50586832 0.00005157 0.00008991 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.50481438 0.00008356 0.00011953 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.47902473 -0.00058326 -0.00056795 0.00000033 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.47667605 0.00009683 0.00009238 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.008 -0.47008882 0.00009953 0.00021432 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.008 -0.46477513 -0.00000244 0.00000293 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 -0.44983246 0.00060150 0.00067930 0.00000041 VJTIM 2 Mu2.0008 In2.005 In1.008 -0.43004957 0.00003459 0.00004738 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.008 -0.39888287 -0.00028166 -0.00006644 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.008 -0.35884362 -0.00008419 -0.00004096 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.53252286 0.00019983 0.00017689 0.00000004 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.53146892 0.00158134 0.00185854 0.00000294 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.50567927 -0.00008425 -0.00001926 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.50333059 -0.00090796 -0.00083137 0.00000075 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.49674336 -0.00016587 -0.00032231 0.00000005 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.49142966 0.00021576 0.00036710 0.00000008 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.47648700 0.00032487 0.00023754 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.45670411 0.00005220 -0.00002724 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.42553741 -0.00283436 -0.00072749 0.00000206 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.38549816 -0.00086389 -0.00042884 0.00000037 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.58133294 0.00013099 0.00015087 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.58027899 0.00235272 0.00239708 0.00000564 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.55448934 -0.00005164 -0.00001705 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.55214067 -0.00058299 -0.00072119 0.00000042 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.54555344 -0.00055536 -0.00052224 0.00000029 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.54023974 0.00059027 0.00062646 0.00000037 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.52529707 0.00016989 0.00002108 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.50551418 -0.00014418 -0.00011652 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.47434749 0.00095974 -0.00038800 -0.00000037 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.43430823 0.00044248 0.00015935 0.00000007 VJTIM 2 Mu2.0001 In2.006 In1.004 0.19269975 -0.00002079 0.00001166 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.004 0.19375369 0.00000080 0.00001326 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.004 0.21954334 -0.00031849 0.00030254 -0.00000010 VJTIM 2 Mu2.0004 In2.006 In1.004 0.22189202 0.00014246 -0.00011106 -0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.004 0.22847924 -0.00006062 0.00006531 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.004 0.23379294 -0.00007390 0.00006328 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.004 0.24873561 0.00124349 -0.00124191 -0.00000154 VJTIM 2 Mu2.0008 In2.006 In1.004 0.26851850 0.00002007 -0.00001851 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.004 0.29968520 -0.00011465 0.00008969 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.005 0.16830984 -0.00012711 0.00009096 -0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.005 0.16936378 0.00003942 -0.00002675 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.005 0.19515343 0.00014840 -0.00012663 -0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.005 0.19750211 -0.00011539 0.00011509 -0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.005 0.20408933 -0.00011981 0.00009474 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.005 0.20940303 0.00003124 -0.00002637 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.005 0.22434570 -0.00043383 0.00041953 -0.00000018 VJTIM 2 Mu2.0008 In2.006 In1.005 0.24412859 0.00000238 -0.00000155 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.005 0.27529529 0.00007298 0.00001819 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.006 -0.39102906 -0.00014417 -0.00013902 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.006 -0.38997511 -0.00006266 -0.00009443 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.006 -0.36418546 -0.00049900 -0.00060067 0.00000030 VJTIM 2 Mu2.0004 In2.006 In1.006 -0.36183679 -0.00038393 -0.00039201 0.00000015 VJTIM 2 Mu2.0005 In2.006 In1.006 -0.35524956 -0.00026375 -0.00032070 0.00000008 VJTIM 2 Mu2.0006 In2.006 In1.006 -0.34993586 0.00006196 0.00003634 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.006 -0.33499319 0.00241166 0.00270169 0.00000652 VJTIM 2 Mu2.0008 In2.006 In1.006 -0.31521030 -0.00002020 -0.00001486 0.00000000 VJTIM 2 Mu2.0009 In2.006 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0.00000042 VJTIM 2 Mu2.0005 In4.002 In3.007 -0.50395754 -0.00041179 -0.00051811 0.00000021 VJTIM 2 Mu2.0006 In4.002 In3.007 -0.49864384 0.00046582 0.00039773 0.00000019 VJTIM 2 Mu2.0007 In4.002 In3.007 -0.48370117 -0.00084525 -0.00100497 0.00000085 VJTIM 2 Mu2.0008 In4.002 In3.007 -0.46391829 0.00122898 0.00159275 0.00000196 VJTIM 2 Mu2.0009 In4.002 In3.007 -0.43275159 -0.00046903 -0.00030510 0.00000014 VJTIM 2 Mu2.0010 In4.002 In3.007 -0.39271233 0.00026943 0.00006218 0.00000002 VJTIM 2 Mu2.0001 In4.003 In3.004 -0.42540361 -0.00055965 -0.00064516 0.00000036 VJTIM 2 Mu2.0002 In4.003 In3.004 -0.42434966 0.00005743 0.00008352 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.004 -0.39856001 -0.00214019 -0.00255245 0.00000546 VJTIM 2 Mu2.0004 In4.003 In3.004 -0.39621133 -0.00009050 -0.00010938 0.00000001 VJTIM 2 Mu2.0005 In4.003 In3.004 -0.38962411 0.00028801 0.00035212 0.00000010 VJTIM 2 Mu2.0006 In4.003 In3.004 -0.38431041 0.00023989 0.00039580 0.00000009 VJTIM 2 Mu2.0007 In4.003 In3.004 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VJTIM 2 Mu2.0010 In4.003 In3.005 -0.36693692 0.00956186 0.00657473 0.00006287 VJTIM 2 Mu2.0001 In4.003 In3.006 -0.52207689 0.00014622 0.00017861 0.00000003 VJTIM 2 Mu2.0002 In4.003 In3.006 -0.52102295 0.00002639 -0.00003922 0.00000000 VJTIM 2 Mu2.0003 In4.003 In3.006 -0.49523329 0.00078222 0.00089135 0.00000070 VJTIM 2 Mu2.0004 In4.003 In3.006 -0.49288462 -0.00039050 -0.00037729 0.00000015 VJTIM 2 Mu2.0005 In4.003 In3.006 -0.48629739 0.00001233 -0.00002421 0.00000000 VJTIM 2 Mu2.0006 In4.003 In3.006 -0.48098369 -0.00117588 -0.00116011 0.00000136 VJTIM 2 Mu2.0007 In4.003 In3.006 -0.46604102 -0.00066915 -0.00075333 0.00000050 VJTIM 2 Mu2.0008 In4.003 In3.006 -0.44625813 0.00012701 0.00006098 0.00000001 VJTIM 2 Mu2.0009 In4.003 In3.006 -0.41509144 -0.00077568 -0.00058139 0.00000045 VJTIM 2 Mu2.0010 In4.003 In3.006 -0.37505218 -0.00557999 -0.00417088 0.00002327 VJTIM 2 Mu2.0001 In4.003 In3.007 -0.55231328 -0.00101325 -0.00111935 0.00000113 VJTIM 2 Mu2.0002 In4.003 In3.007 -0.55125934 0.00023287 0.00020981 0.00000005 VJTIM 2 Mu2.0003 In4.003 In3.007 -0.52546969 -0.00455337 -0.00520010 0.00002368 VJTIM 2 Mu2.0004 In4.003 In3.007 -0.52312101 -0.00040459 -0.00043792 0.00000018 VJTIM 2 Mu2.0005 In4.003 In3.007 -0.51653378 0.00104028 0.00106301 0.00000111 VJTIM 2 Mu2.0006 In4.003 In3.007 -0.51122008 0.00054586 0.00062368 0.00000034 VJTIM 2 Mu2.0007 In4.003 In3.007 -0.49627741 -0.00146060 -0.00167989 0.00000245 VJTIM 2 Mu2.0008 In4.003 In3.007 -0.47649453 0.00337990 0.00438526 0.00001482 VJTIM 2 Mu2.0009 In4.003 In3.007 -0.44532783 0.00024592 0.00011014 0.00000003 VJTIM 2 Mu2.0010 In4.003 In3.007 -0.40528857 0.00072907 0.00036995 0.00000027 VJTIM 3 Mu3.0001 In3.004 In1.006 -0.24557957 0.00006841 0.00003270 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.006 -0.21638730 -0.00006453 -0.00001350 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.006 -0.21387295 0.00011067 0.00004066 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.006 -0.21085402 -0.00003839 -0.00003038 0.00000000 VJTIM 3 Mu3.0005 In3.004 In1.006 -0.18702935 0.00010171 0.00011426 0.00000001 VJTIM 3 Mu3.0006 In3.004 In1.006 -0.18166174 0.00003129 0.00001459 0.00000000 VJTIM 3 Mu3.0007 In3.004 In1.006 -0.17383369 0.00010609 0.00003844 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.006 -0.14699010 -0.00140398 -0.00109536 0.00000154 VJTIM 3 Mu3.0009 In3.004 In1.006 -0.13964806 0.00058951 0.00034338 0.00000020 VJTIM 3 Mu3.0010 In3.004 In1.006 -0.11045579 -0.00016725 -0.00010561 0.00000002 VJTIM 3 Mu3.0001 In3.004 In1.007 -0.30925675 0.00067651 0.00057369 0.00000039 VJTIM 3 Mu3.0002 In3.004 In1.007 -0.28006447 0.00027973 0.00029786 0.00000008 VJTIM 3 Mu3.0003 In3.004 In1.007 -0.27755012 0.00003291 0.00005855 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.007 -0.27453119 -0.00040216 -0.00037084 0.00000015 VJTIM 3 Mu3.0005 In3.004 In1.007 -0.25070653 0.00022185 0.00018562 0.00000004 VJTIM 3 Mu3.0006 In3.004 In1.007 -0.24533892 0.00050602 0.00053003 0.00000027 VJTIM 3 Mu3.0007 In3.004 In1.007 -0.23751087 0.00003758 -0.00005183 0.00000000 VJTIM 3 Mu3.0008 In3.004 In1.007 -0.21066727 -0.00097463 -0.00097746 0.00000095 VJTIM 3 Mu3.0009 In3.004 In1.007 -0.20332524 0.00288948 0.00160504 0.00000464 VJTIM 3 Mu3.0010 In3.004 In1.007 -0.17413297 0.00079715 0.00042643 0.00000034 VJTIM 3 Mu3.0001 In3.004 In1.008 -0.39155617 -0.00005891 -0.00006719 0.00000000 VJTIM 3 Mu3.0002 In3.004 In1.008 -0.36236390 0.00000337 -0.00002621 0.00000000 VJTIM 3 Mu3.0003 In3.004 In1.008 -0.35984954 -0.00002467 0.00000028 0.00000000 VJTIM 3 Mu3.0004 In3.004 In1.008 -0.35683061 -0.00009479 -0.00010745 0.00000001 VJTIM 3 Mu3.0005 In3.004 In1.008 -0.33300595 -0.00010162 -0.00011407 0.00000001 VJTIM 3 Mu3.0006 In3.004 In1.008 -0.32763834 -0.00006191 -0.00006392 0.00000000 VJTIM 3 Mu3.0007 In3.004 In1.008 -0.31981029 0.00017677 0.00016715 0.00000003 VJTIM 3 Mu3.0008 In3.004 In1.008 -0.29296669 0.00046405 0.00052619 0.00000024 VJTIM 3 Mu3.0009 In3.004 In1.008 -0.28562466 0.00010976 0.00001900 0.00000000 VJTIM 3 Mu3.0010 In3.004 In1.008 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0.00000008 VJTIM 3 Mu3.0004 In4.002 In2.004 -0.47346260 -0.00013663 -0.00016295 0.00000002 VJTIM 3 Mu3.0005 In4.002 In2.004 -0.44963794 -0.00045338 -0.00057815 0.00000026 VJTIM 3 Mu3.0006 In4.002 In2.004 -0.44427033 0.00069037 0.00072967 0.00000050 VJTIM 3 Mu3.0007 In4.002 In2.004 -0.43644228 -0.00018984 -0.00000322 0.00000000 VJTIM 3 Mu3.0008 In4.002 In2.004 -0.40959869 0.00034202 0.00093821 0.00000032 VJTIM 3 Mu3.0009 In4.002 In2.004 -0.40225665 0.00023783 0.00030742 0.00000007 VJTIM 3 Mu3.0010 In4.002 In2.004 -0.37306438 -0.00093553 -0.00109929 0.00000103 VJTIM 3 Mu3.0001 In4.002 In2.005 -0.55779220 0.00033864 0.00036253 0.00000012 VJTIM 3 Mu3.0002 In4.002 In2.005 -0.52859993 -0.00050514 -0.00052554 0.00000027 VJTIM 3 Mu3.0003 In4.002 In2.005 -0.52608558 0.00121893 0.00134223 0.00000164 VJTIM 3 Mu3.0004 In4.002 In2.005 -0.52306665 0.00070613 0.00066648 0.00000047 VJTIM 3 Mu3.0005 In4.002 In2.005 -0.49924198 0.00249589 0.00289085 0.00000722 VJTIM 3 Mu3.0006 In4.002 In2.005 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Mu4.0010 In3.004 In2.006 -0.34054382 -0.00037193 -0.00042129 0.00000016 VJTIM 4 Mu4.0001 In3.005 In2.002 0.23811965 -0.00015969 0.00016895 -0.00000003 VJTIM 4 Mu4.0002 In3.005 In2.002 0.26233060 -0.00016003 0.00015408 -0.00000002 VJTIM 4 Mu4.0003 In3.005 In2.002 0.26731192 0.00028884 -0.00030604 -0.00000009 VJTIM 4 Mu4.0004 In3.005 In2.002 0.27815891 -0.00021284 0.00024055 -0.00000005 VJTIM 4 Mu4.0005 In3.005 In2.002 0.28917420 -0.00059546 0.00081603 -0.00000049 VJTIM 4 Mu4.0006 In3.005 In2.002 0.29705616 -0.00023769 0.00025351 -0.00000006 VJTIM 4 Mu4.0001 In3.005 In2.003 -0.38850655 0.00062019 0.00076582 0.00000047 VJTIM 4 Mu4.0002 In3.005 In2.003 -0.36429560 -0.00025546 -0.00033953 0.00000009 VJTIM 4 Mu4.0003 In3.005 In2.003 -0.35931428 -0.00114520 -0.00129117 0.00000148 VJTIM 4 Mu4.0004 In3.005 In2.003 -0.34846730 0.00270314 0.00298818 0.00000808 VJTIM 4 Mu4.0005 In3.005 In2.003 -0.33745201 0.00138242 0.00226149 0.00000313 VJTIM 4 Mu4.0006 In3.005 In2.003 -0.32957004 -0.00000634 0.00004275 0.00000000 VJTIM 4 Mu4.0007 In3.005 In2.003 -0.31927503 -0.00151772 -0.00173114 0.00000263 VJTIM 4 Mu4.0008 In3.005 In2.003 -0.30272645 0.00199590 0.00206037 0.00000411 VJTIM 4 Mu4.0009 In3.005 In2.003 -0.25836409 0.00157740 0.00138962 0.00000219 VJTIM 4 Mu4.0010 In3.005 In2.003 -0.23152050 -0.00841402 -0.00609124 0.00005125 VJTIM 4 Mu4.0001 In3.005 In2.004 -0.50534652 -0.00031750 -0.00038152 0.00000012 VJTIM 4 Mu4.0002 In3.005 In2.004 -0.48113557 0.00094862 0.00129701 0.00000123 VJTIM 4 Mu4.0003 In3.005 In2.004 -0.47615425 0.00094555 0.00095496 0.00000090 VJTIM 4 Mu4.0004 In3.005 In2.004 -0.46530727 0.00108021 0.00126140 0.00000136 VJTIM 4 Mu4.0005 In3.005 In2.004 -0.45429198 0.00071180 0.00138002 0.00000098 VJTIM 4 Mu4.0006 In3.005 In2.004 -0.44641002 -0.00051964 -0.00057812 0.00000030 VJTIM 4 Mu4.0007 In3.005 In2.004 -0.43611500 -0.00273154 -0.00311685 0.00000851 VJTIM 4 Mu4.0008 In3.005 In2.004 -0.41956642 0.00025401 0.00016292 0.00000004 VJTIM 4 Mu4.0009 In3.005 In2.004 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0.00013791 -0.00000002 VJTIM 4 Mu4.0005 In3.006 In2.002 0.28105893 -0.00041813 0.00042177 -0.00000018 VJTIM 4 Mu4.0006 In3.006 In2.002 0.28894090 -0.00008654 0.00008330 -0.00000001 VJTIM 4 Mu4.0007 In3.006 In2.002 0.29923592 0.00008080 -0.00007244 -0.00000001 VJTIM 4 Mu4.0001 In3.006 In2.003 -0.39662181 0.00042642 0.00044532 0.00000019 VJTIM 4 Mu4.0002 In3.006 In2.003 -0.37241086 -0.00019603 -0.00019761 0.00000004 VJTIM 4 Mu4.0003 In3.006 In2.003 -0.36742954 -0.00033984 -0.00037647 0.00000013 VJTIM 4 Mu4.0004 In3.006 In2.003 -0.35658256 0.00125395 0.00140502 0.00000176 VJTIM 4 Mu4.0005 In3.006 In2.003 -0.34556727 0.00128141 0.00127679 0.00000164 VJTIM 4 Mu4.0006 In3.006 In2.003 -0.33768531 0.00005014 0.00003390 0.00000000 VJTIM 4 Mu4.0007 In3.006 In2.003 -0.32739029 -0.00037587 -0.00041683 0.00000016 VJTIM 4 Mu4.0008 In3.006 In2.003 -0.31084171 0.00037466 0.00049826 0.00000019 VJTIM 4 Mu4.0009 In3.006 In2.003 -0.26647936 -0.00023506 -0.00010448 0.00000002 VJTIM 4 Mu4.0010 In3.006 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VJTIM 4 Mu4.0003 In3.006 In2.005 -0.53387356 -0.00014552 -0.00018757 0.00000003 VJTIM 4 Mu4.0004 In3.006 In2.005 -0.52302657 -0.00028885 -0.00030718 0.00000009 VJTIM 4 Mu4.0005 In3.006 In2.005 -0.51201128 0.00035879 0.00039404 0.00000014 VJTIM 4 Mu4.0006 In3.006 In2.005 -0.50412932 0.00004661 0.00002056 0.00000000 VJTIM 4 Mu4.0007 In3.006 In2.005 -0.49383430 0.00058745 0.00064696 0.00000038 VJTIM 4 Mu4.0008 In3.006 In2.005 -0.47728573 -0.00012767 -0.00015292 0.00000002 VJTIM 4 Mu4.0009 In3.006 In2.005 -0.43292337 -0.00100302 -0.00052939 0.00000053 VJTIM 4 Mu4.0010 In3.006 In2.005 -0.40607977 0.00218370 0.00163016 0.00000356 VJTIM 4 Mu4.0001 In3.006 In2.006 -0.59420316 0.00006620 0.00007213 0.00000000 VJTIM 4 Mu4.0002 In3.006 In2.006 -0.56999221 0.00023995 0.00013330 0.00000003 VJTIM 4 Mu4.0003 In3.006 In2.006 -0.56501089 -0.00024668 -0.00017804 0.00000004 VJTIM 4 Mu4.0004 In3.006 In2.006 -0.55416390 0.00022405 0.00024278 0.00000005 VJTIM 4 Mu4.0005 In3.006 In2.006 -0.54314861 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In3.007 In2.002 0.28554810 0.00135819 -0.00168876 -0.00000229 VJTIM 4 Mu4.0001 In3.007 In2.003 -0.42685821 -0.00176483 -0.00215694 0.00000381 VJTIM 4 Mu4.0002 In3.007 In2.003 -0.40264726 0.00004793 0.00000048 0.00000000 VJTIM 4 Mu4.0003 In3.007 In2.003 -0.39766594 -0.00073395 -0.00082957 0.00000061 VJTIM 4 Mu4.0004 In3.007 In2.003 -0.38681895 -0.00528843 -0.00609636 0.00003224 VJTIM 4 Mu4.0005 In3.007 In2.003 -0.37580366 -0.00137254 -0.00147594 0.00000203 VJTIM 4 Mu4.0006 In3.007 In2.003 -0.36792170 0.00050473 0.00059516 0.00000030 VJTIM 4 Mu4.0007 In3.007 In2.003 -0.35762668 -0.00147179 -0.00173405 0.00000255 VJTIM 4 Mu4.0008 In3.007 In2.003 -0.34107811 -0.00398357 -0.00495962 0.00001976 VJTIM 4 Mu4.0009 In3.007 In2.003 -0.29671575 0.00022766 0.00032605 0.00000007 VJTIM 4 Mu4.0010 In3.007 In2.003 -0.26987215 0.00153058 0.00200124 0.00000306 VJTIM 4 Mu4.0001 In3.007 In2.004 -0.54369818 0.00066298 0.00077403 0.00000051 VJTIM 4 Mu4.0002 In3.007 In2.004 -0.51948723 -0.00015980 -0.00015767 0.00000003 VJTIM 4 Mu4.0003 In3.007 In2.004 -0.51450591 0.00030849 0.00034917 0.00000011 VJTIM 4 Mu4.0004 In3.007 In2.004 -0.50365892 -0.00307812 -0.00353406 0.00001088 VJTIM 4 Mu4.0005 In3.007 In2.004 -0.49264363 -0.00055558 -0.00057769 0.00000032 VJTIM 4 Mu4.0006 In3.007 In2.004 -0.48476167 -0.00195492 -0.00228764 0.00000447 VJTIM 4 Mu4.0007 In3.007 In2.004 -0.47446665 -0.00008210 -0.00009012 0.00000001 VJTIM 4 Mu4.0008 In3.007 In2.004 -0.45791808 -0.00216253 -0.00277543 0.00000600 VJTIM 4 Mu4.0009 In3.007 In2.004 -0.41355572 -0.00168951 -0.00185196 0.00000313 VJTIM 4 Mu4.0010 In3.007 In2.004 -0.38671212 -0.00012281 0.00012045 -0.00000001 VJTIM 4 Mu4.0001 In3.007 In2.005 -0.59330222 -0.00309614 -0.00319459 0.00000989 VJTIM 4 Mu4.0002 In3.007 In2.005 -0.56909127 0.00018946 0.00024574 0.00000005 VJTIM 4 Mu4.0003 In3.007 In2.005 -0.56410995 -0.00081410 -0.00098254 0.00000080 VJTIM 4 Mu4.0004 In3.007 In2.005 -0.55326297 0.00023213 0.00015845 0.00000004 VJTIM 4 Mu4.0005 In3.007 In2.005 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VJTIM 4 Mu4.0008 In3.007 In2.006 -0.53865945 -0.00021355 -0.00023874 0.00000005 VJTIM 4 Mu4.0009 In3.007 In2.006 -0.49429709 0.00422225 0.00443329 0.00001872 VJTIM 4 Mu4.0010 In3.007 In2.006 -0.46745350 -0.00074488 -0.00079119 0.00000059 VJTIM 4 Mu4.0001 In4.002 In1.004 0.25424525 -0.00022325 0.00021970 -0.00000005 VJTIM 4 Mu4.0002 In4.002 In1.004 0.27845620 -0.00036024 0.00034852 -0.00000013 VJTIM 4 Mu4.0003 In4.002 In1.004 0.28343752 0.00006788 -0.00004749 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.004 0.29428450 -0.00014751 0.00019111 -0.00000003 VJTIM 4 Mu4.0001 In4.002 In1.005 0.22985534 0.00000536 0.00001242 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.005 0.25406629 0.00032124 -0.00031391 -0.00000010 VJTIM 4 Mu4.0003 In4.002 In1.005 0.25904761 0.00002581 -0.00004939 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.005 0.26989459 -0.00004861 0.00002935 0.00000000 VJTIM 4 Mu4.0005 In4.002 In1.005 0.28090988 0.00046203 -0.00048465 -0.00000022 VJTIM 4 Mu4.0006 In4.002 In1.005 0.28879184 0.00004445 -0.00005683 0.00000000 VJTIM 4 Mu4.0007 In4.002 In1.005 0.29908686 -0.00008171 0.00014261 -0.00000001 VJTIM 4 Mu4.0001 In4.002 In1.006 -0.32948355 -0.00008009 -0.00006562 0.00000001 VJTIM 4 Mu4.0002 In4.002 In1.006 -0.30527260 -0.00028887 -0.00036636 0.00000011 VJTIM 4 Mu4.0003 In4.002 In1.006 -0.30029128 -0.00005645 -0.00002265 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.006 -0.28944430 -0.00318692 -0.00322569 0.00001028 VJTIM 4 Mu4.0005 In4.002 In1.006 -0.27842901 -0.00140249 -0.00158923 0.00000223 VJTIM 4 Mu4.0006 In4.002 In1.006 -0.27054705 -0.00076372 -0.00086366 0.00000066 VJTIM 4 Mu4.0007 In4.002 In1.006 -0.26025203 -0.00013616 -0.00010462 0.00000001 VJTIM 4 Mu4.0008 In4.002 In1.006 -0.24370345 -0.00318939 -0.00345934 0.00001103 VJTIM 4 Mu4.0009 In4.002 In1.006 -0.19934110 -0.00045971 -0.00027782 0.00000013 VJTIM 4 Mu4.0010 In4.002 In1.006 -0.17249750 0.00208284 0.00198652 0.00000414 VJTIM 4 Mu4.0001 In4.002 In1.007 -0.39316073 -0.00003551 -0.00001112 0.00000000 VJTIM 4 Mu4.0002 In4.002 In1.007 -0.36894978 -0.00113026 -0.00114282 0.00000129 VJTIM 4 Mu4.0003 In4.002 In1.007 -0.36396846 -0.00032048 -0.00036532 0.00000012 VJTIM 4 Mu4.0004 In4.002 In1.007 -0.35312147 -0.00168651 -0.00179336 0.00000302 VJTIM 4 Mu4.0005 In4.002 In1.007 -0.34210618 -0.00185822 -0.00205918 0.00000383 VJTIM 4 Mu4.0006 In4.002 In1.007 -0.33422422 0.00027114 0.00020127 0.00000005 VJTIM 4 Mu4.0007 In4.002 In1.007 -0.32392920 0.00119939 0.00131178 0.00000157 VJTIM 4 Mu4.0008 In4.002 In1.007 -0.30738063 -0.00076889 -0.00086250 0.00000066 VJTIM 4 Mu4.0009 In4.002 In1.007 -0.26301827 -0.00189663 -0.00020122 0.00000038 VJTIM 4 Mu4.0010 In4.002 In1.007 -0.23617468 -0.00145391 0.00055333 -0.00000080 VJTIM 4 Mu4.0001 In4.002 In1.008 -0.47546015 0.00040111 0.00032200 0.00000013 VJTIM 4 Mu4.0002 In4.002 In1.008 -0.45124920 0.00020658 0.00020503 0.00000004 VJTIM 4 Mu4.0003 In4.002 In1.008 -0.44626788 0.00006463 0.00004476 0.00000000 VJTIM 4 Mu4.0004 In4.002 In1.008 -0.43542089 0.00027766 0.00032652 0.00000009 VJTIM 4 Mu4.0005 In4.002 In1.008 -0.42440560 0.00046416 0.00060064 0.00000028 VJTIM 4 Mu4.0006 In4.002 In1.008 -0.41652364 0.00008716 0.00011153 0.00000001 VJTIM 4 Mu4.0007 In4.002 In1.008 -0.40622862 -0.00004221 -0.00008569 0.00000000 VJTIM 4 Mu4.0008 In4.002 In1.008 -0.38968005 0.00093668 0.00117548 0.00000110 VJTIM 4 Mu4.0009 In4.002 In1.008 -0.34531769 -0.00035573 -0.00015794 0.00000006 VJTIM 4 Mu4.0010 In4.002 In1.008 -0.31847410 -0.00105127 -0.00107296 0.00000113 VJTIM 4 Mu4.0001 In4.002 In1.009 -0.50211469 -0.00026589 -0.00018182 0.00000005 VJTIM 4 Mu4.0002 In4.002 In1.009 -0.47790374 0.00159594 0.00170210 0.00000272 VJTIM 4 Mu4.0003 In4.002 In1.009 -0.47292242 0.00065041 0.00057411 0.00000037 VJTIM 4 Mu4.0004 In4.002 In1.009 -0.46207543 0.00100198 0.00109068 0.00000109 VJTIM 4 Mu4.0005 In4.002 In1.009 -0.45106014 0.00133406 0.00175810 0.00000235 VJTIM 4 Mu4.0006 In4.002 In1.009 -0.44317818 0.00037787 0.00033839 0.00000013 VJTIM 4 Mu4.0007 In4.002 In1.009 -0.43288316 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In4.002 In1.010 -0.39393871 0.00144853 0.00046720 0.00000068 VJTIM 4 Mu4.0001 In4.003 In1.004 0.24166901 -0.00003940 0.00002944 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.004 0.26587996 -0.00012929 0.00012810 -0.00000002 VJTIM 4 Mu4.0003 In4.003 In1.004 0.27086128 -0.00001470 0.00001371 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.004 0.28170826 -0.00017442 0.00014061 -0.00000002 VJTIM 4 Mu4.0005 In4.003 In1.004 0.29272355 -0.00064347 0.00066356 -0.00000043 VJTIM 4 Mu4.0001 In4.003 In1.005 0.21727910 -0.00001698 0.00000589 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.005 0.24149005 0.00015692 -0.00013621 -0.00000002 VJTIM 4 Mu4.0003 In4.003 In1.005 0.24647137 -0.00005788 0.00005163 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.005 0.25731835 -0.00005465 0.00002159 0.00000000 VJTIM 4 Mu4.0005 In4.003 In1.005 0.26833364 0.00053748 -0.00047067 -0.00000025 VJTIM 4 Mu4.0006 In4.003 In1.005 0.27621560 -0.00001035 -0.00000351 0.00000000 VJTIM 4 Mu4.0007 In4.003 In1.005 0.28651062 0.00001595 -0.00000065 0.00000000 VJTIM 4 Mu4.0001 In4.003 In1.006 -0.34205979 -0.00065219 -0.00064767 0.00000042 VJTIM 4 Mu4.0002 In4.003 In1.006 -0.31784884 -0.00023745 -0.00027620 0.00000007 VJTIM 4 Mu4.0003 In4.003 In1.006 -0.31286752 -0.00018670 -0.00018091 0.00000003 VJTIM 4 Mu4.0004 In4.003 In1.006 -0.30202054 -0.00400849 -0.00385985 0.00001547 VJTIM 4 Mu4.0005 In4.003 In1.006 -0.29100525 -0.00148528 -0.00161815 0.00000240 VJTIM 4 Mu4.0006 In4.003 In1.006 -0.28312329 -0.00066933 -0.00075772 0.00000051 VJTIM 4 Mu4.0007 In4.003 In1.006 -0.27282827 -0.00071228 -0.00064774 0.00000046 VJTIM 4 Mu4.0008 In4.003 In1.006 -0.25627969 -0.00346698 -0.00384666 0.00001334 VJTIM 4 Mu4.0009 In4.003 In1.006 -0.21191734 -0.00024079 -0.00013869 0.00000003 VJTIM 4 Mu4.0010 In4.003 In1.006 -0.18507374 0.00024958 0.00050265 0.00000013 VJTIM 4 Mu4.0001 In4.003 In1.007 -0.40573697 0.00004937 0.00003126 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.007 -0.38152602 -0.00072260 -0.00074687 0.00000054 VJTIM 4 Mu4.0003 In4.003 In1.007 -0.37654470 0.00030329 0.00026373 0.00000008 VJTIM 4 Mu4.0004 In4.003 In1.007 -0.36569771 -0.00079094 -0.00075652 0.00000060 VJTIM 4 Mu4.0005 In4.003 In1.007 -0.35468242 -0.00284755 -0.00285850 0.00000814 VJTIM 4 Mu4.0006 In4.003 In1.007 -0.34680046 0.00024991 0.00020942 0.00000005 VJTIM 4 Mu4.0007 In4.003 In1.007 -0.33650544 0.00197966 0.00195866 0.00000388 VJTIM 4 Mu4.0008 In4.003 In1.007 -0.31995687 0.00016486 0.00009593 0.00000002 VJTIM 4 Mu4.0009 In4.003 In1.007 -0.27559451 -0.00154362 -0.00048145 0.00000074 VJTIM 4 Mu4.0010 In4.003 In1.007 -0.24875092 -0.00541924 -0.00144274 0.00000782 VJTIM 4 Mu4.0001 In4.003 In1.008 -0.48803639 0.00004803 0.00004538 0.00000000 VJTIM 4 Mu4.0002 In4.003 In1.008 -0.46382544 0.00014916 0.00013005 0.00000002 VJTIM 4 Mu4.0003 In4.003 In1.008 -0.45884412 -0.00004079 -0.00002890 0.00000000 VJTIM 4 Mu4.0004 In4.003 In1.008 -0.44799713 0.00073419 0.00069113 0.00000051 VJTIM 4 Mu4.0005 In4.003 In1.008 -0.43698184 0.00037045 0.00045806 0.00000017 VJTIM 4 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0.29043276 -0.00000111 -0.00004793 0.00000000 AIVX 4 Mu4.0001 In3.006 Se2.009 0.29320404 0.00009204 -0.00015117 -0.00000001 AIVX 4 Mu4.0002 In3.006 Se2.009 0.29321059 -0.00018275 0.00021951 -0.00000004 AIVX 4 Mu4.0001 In3.007 Se2.009 0.26296764 0.00002937 -0.00002656 0.00000000 AIVX 4 Mu4.0002 In3.007 Se2.009 0.26297420 -0.00006094 0.00006732 0.00000000 AIVX 4 Mu4.0001 In2.004 Se3.011 0.28564947 -0.00006228 0.00009427 -0.00000001 AIVX 4 Mu4.0002 In2.004 Se3.011 0.28565603 -0.00000530 0.00002167 0.00000000 AIVX 4 Mu4.0001 In2.005 Se3.011 0.23604543 -0.00004346 0.00006092 0.00000000 AIVX 4 Mu4.0002 In2.005 Se3.011 0.23605198 -0.00003786 0.00005449 0.00000000 AIVX 4 Mu4.0003 In2.005 Se3.011 0.27608468 -0.00013267 0.00023091 -0.00000003 AIVX 4 Mu4.0004 In2.005 Se3.011 0.27609124 0.00003804 0.00000825 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.011 0.20490810 -0.00001201 0.00002052 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.011 0.20491466 0.00000123 -0.00000129 0.00000000 AIVX 4 Mu4.0003 In2.006 Se3.011 0.24494735 -0.00000594 0.00000965 0.00000000 AIVX 4 Mu4.0004 In2.006 Se3.011 0.24495391 -0.00000371 0.00001072 0.00000000 AIVX 4 Mu4.0001 In2.005 Se3.012 0.27809522 -0.00098148 0.00142047 -0.00000139 AIVX 4 Mu4.0002 In2.005 Se3.012 0.27810178 0.00057879 -0.00102890 -0.00000060 AIVX 4 Mu4.0001 In2.006 Se3.012 0.24695789 -0.00018587 0.00026276 -0.00000005 AIVX 4 Mu4.0002 In2.006 Se3.012 0.24696445 0.00009458 -0.00016515 -0.00000002 AIVX 4 Mu4.0003 In2.006 Se3.012 0.28699715 -0.00000188 -0.00000381 0.00000000 AIVX 4 Mu4.0004 In2.006 Se3.012 0.28700370 -0.00004147 0.00006214 0.00000000 AIVX 4 Mu4.0001 In2.006 Se3.013 0.28001160 -0.00000197 -0.00000197 0.00000000 AIVX 4 Mu4.0002 In2.006 Se3.013 0.28001816 -0.00000812 0.00001360 0.00000000 AIVX 4 Mu4.0001 In1.010 Se4.006 0.28084368 0.00002729 -0.00002907 0.00000000 AIVX 4 Mu4.0002 In1.010 Se4.006 0.28085024 -0.00006892 0.00007642 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In1.010 In1.010 0.26041163 -0.00008279 0.00010503 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In1.010 In1.010 0.28960390 -0.00022079 0.00026950 -0.00000006 VJAIP 1 Mu1.0001 Se1.015 In1.010 In1.010 0.29299452 -0.00015373 0.00020074 -0.00000003 VJAIP 1 Mu1.0001 Se1.014 In2.005 In2.005 0.25417242 -0.00018697 0.00023109 -0.00000004 VJAIP 1 Mu1.0002 Se1.014 In2.005 In2.005 0.28336469 0.00018171 -0.00021531 -0.00000004 VJAIP 1 Mu1.0001 Se1.015 In2.005 In2.005 0.28675532 -0.00029354 0.00036541 -0.00000011 VJAIP 1 Mu1.0001 Se1.016 In2.005 In2.005 0.29865864 0.00008702 -0.00010284 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.004 0.27263914 -0.00005534 0.00007186 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.005 0.22303509 0.00004261 -0.00004530 0.00000000 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.005 0.25222737 -0.00015332 0.00017379 -0.00000003 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.005 0.25561799 0.00056516 -0.00068034 -0.00000038 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.005 0.28481026 -0.00151039 0.00187329 -0.00000283 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.005 0.26752131 -0.00002555 0.00002995 0.00000000 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.005 0.29671358 0.00009659 -0.00011399 -0.00000001 VJAIP 1 Mu1.0001 Se1.014 In2.006 In2.006 0.19189776 -0.00009836 0.00011113 -0.00000001 VJAIP 1 Mu1.0002 Se1.014 In2.006 In2.006 0.22109004 -0.00007236 0.00008311 -0.00000001 VJAIP 1 Mu1.0001 Se1.015 In2.006 In2.006 0.22448066 -0.00042693 0.00047212 -0.00000020 VJAIP 1 Mu1.0002 Se1.015 In2.006 In2.006 0.25367293 0.00157464 -0.00186173 -0.00000293 VJAIP 1 Mu1.0001 Se1.016 In2.006 In2.006 0.23638398 0.00002463 -0.00003511 0.00000000 VJAIP 1 Mu1.0002 Se1.016 In2.006 In2.006 0.26557625 0.00013892 -0.00016866 -0.00000002 VJAIP 1 Mu1.0001 Se1.017 In2.006 In2.006 0.28946174 -0.00016777 0.00022813 -0.00000004 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.005 0.29798172 -0.00003002 0.00003108 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.006 0.28986646 0.00001331 -0.00003035 0.00000000 VJAIP 1 Mu1.0001 Se1.014 In3.007 In3.007 0.25963007 0.00017598 -0.00016526 -0.00000003 VJAIP 1 Mu1.0002 Se1.014 In3.007 In3.007 0.28882234 0.00006194 -0.00005963 0.00000000 VJAIP 1 Mu1.0001 Se1.015 In3.007 In3.007 0.29221296 -0.00010261 0.00013038 -0.00000001 VJAIP 1 Mu1.0001 Se2.009 In2.005 In1.010 0.28909798 0.00023543 -0.00028787 -0.00000007 VJAIP 1 Mu1.0001 Se2.009 In2.006 In1.010 0.25796065 -0.00010820 0.00013417 -0.00000001 VJAIP 1 Mu1.0002 Se2.009 In2.006 In1.010 0.28715292 0.00116697 -0.00146880 -0.00000171 VJAIP 1 Mu1.0001 Se3.011 In3.006 In1.010 0.29786980 0.00009240 -0.00012454 -0.00000001 VJAIP 1 Mu1.0001 Se3.011 In3.007 In1.010 0.26763340 0.00004809 -0.00005389 0.00000000 VJAIP 1 Mu1.0002 Se3.011 In3.007 In1.010 0.29682567 0.00002573 -0.00004960 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.002 In2.006 0.27263433 -0.00019899 0.00024178 -0.00000005 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.005 0.29119542 -0.00000046 0.00000832 0.00000000 VJAIP 1 Mu1.0001 Se3.011 In4.003 In2.006 0.26005809 -0.00008638 0.00010831 -0.00000001 VJAIP 1 Mu1.0002 Se3.011 In4.003 In2.006 0.28925036 0.00029257 -0.00038318 -0.00000011 VJAIP 1 Mu1.0001 Se4.006 In3.007 In2.006 0.27505513 0.00022839 -0.00028069 -0.00000006 VJAIP 2 Mu2.0001 Se1.014 In2.005 In1.010 0.28525081 -0.00016057 0.00020492 -0.00000003 VJAIP 2 Mu2.0001 Se1.014 In2.006 In1.010 0.25411348 -0.00012802 0.00013335 -0.00000002 VJAIP 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28095708 0.00057152 -0.00075675 -0.00000043 VJAIP 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28669638 0.00103479 -0.00134132 -0.00000139 VJAIP 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29859969 0.00022416 -0.00026480 -0.00000006 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.005 0.28279983 0.00102516 -0.00131155 -0.00000134 VJAIP 2 Mu2.0001 Se2.009 In2.006 In2.006 0.25166250 0.00210357 -0.00254433 -0.00000535 VJAIP 2 Mu2.0002 Se2.009 In2.006 In2.006 0.27850610 -0.00052530 0.00068041 -0.00000036 VJAIP 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29968691 0.00090379 -0.00119923 -0.00000108 VJAIP 2 Mu2.0001 Se3.011 In3.006 In2.006 0.29157165 0.00028530 -0.00034699 -0.00000010 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.005 0.29247259 0.00028725 -0.00035388 -0.00000010 VJAIP 2 Mu2.0001 Se3.011 In3.007 In2.006 0.26133526 0.00019038 -0.00023477 -0.00000004 VJAIP 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28817885 0.00005632 -0.00007531 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27265329 0.00013578 -0.00014026 -0.00000002 VJAIP 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27765422 -0.00001965 0.00002374 0.00000000 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29621531 -0.00019779 0.00026188 -0.00000005 VJAIP 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26507798 -0.00000815 0.00000681 0.00000000 VJAIP 3 Mu3.0002 Se1.014 In4.003 In2.006 0.29980353 -0.00004708 0.00006442 0.00000000 VJAIP 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29766087 0.00029266 -0.00038828 -0.00000011 VJAIP 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27020231 -0.00038362 0.00050297 -0.00000019 VJAIP 3 Mu3.0001 Se3.011 In1.010 In1.010 0.28065663 0.00002733 -0.00003399 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.005 In2.005 0.27441743 -0.00002391 0.00003346 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29288414 0.00003123 -0.00004238 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24328010 -0.00004812 0.00006060 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.005 0.27800565 -0.00001257 0.00001695 0.00000000 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28532989 -0.00001961 0.00002945 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In2.006 In2.006 0.21214277 0.00001305 -0.00001365 0.00000000 VJAIP 3 Mu3.0002 Se3.011 In2.006 In2.006 0.24686832 0.00010112 -0.00012159 -0.00000001 VJAIP 3 Mu3.0001 Se3.012 In2.006 In2.006 0.25419256 -0.00004521 0.00005659 0.00000000 VJAIP 3 Mu3.0002 Se3.012 In2.006 In2.006 0.28891812 0.00004603 -0.00005951 0.00000000 VJAIP 3 Mu3.0001 Se3.013 In2.006 In2.006 0.28724627 0.00000027 0.00000010 0.00000000 VJAIP 3 Mu3.0001 Se3.011 In3.007 In3.007 0.27987507 -0.00003116 0.00005022 0.00000000 VJAIP 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28807835 0.00007915 -0.00010611 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.005 In2.006 0.28049585 0.00001091 -0.00001000 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27238059 0.00004704 -0.00006536 0.00000000 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27328153 0.00008927 -0.00008927 -0.00000001 VJAIP 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24214420 0.00003402 -0.00003809 0.00000000 VJAIP 4 Mu4.0002 Se1.014 In3.007 In2.006 0.28218345 -0.00010879 0.00013747 -0.00000001 VJAIP 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27472709 -0.00024255 0.00035034 -0.00000008 VJAIP 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28663041 -0.00010086 0.00013573 -0.00000001 VJAIP 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28128487 -0.00004392 0.00006513 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29895761 0.00002038 -0.00003197 0.00000000 VJAIP 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25014754 0.00001512 -0.00002120 0.00000000 VJAIP 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29018679 -0.00016796 0.00021057 -0.00000004 VJAIP 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29219733 -0.00005099 0.00007594 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28870659 0.00000874 -0.00001681 0.00000000 VJAIP 4 Mu4.0001 Se4.006 In2.006 In2.006 0.25756926 0.00000863 -0.00001317 0.00000000 VJAIP 4 Mu4.0002 Se4.006 In2.006 In2.006 0.29760851 -0.00015201 0.00018536 -0.00000003 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.004 0.27263914 0.00004579 -0.00005505 0.00000000 VJAIM 1 Mu1.0001 Se1.014 In2.006 In2.005 0.22303509 -0.00008061 0.00008853 -0.00000001 VJAIM 1 Mu1.0002 Se1.014 In2.006 In2.005 0.25222737 0.00025959 -0.00030089 -0.00000008 VJAIM 1 Mu1.0001 Se1.015 In2.006 In2.005 0.25561799 0.00040928 -0.00048804 -0.00000020 VJAIM 1 Mu1.0002 Se1.015 In2.006 In2.005 0.28481026 -0.00047171 0.00057534 -0.00000027 VJAIM 1 Mu1.0001 Se1.016 In2.006 In2.005 0.26752131 0.00011422 -0.00013527 -0.00000002 VJAIM 1 Mu1.0002 Se1.016 In2.006 In2.005 0.29671358 -0.00032731 0.00039784 -0.00000013 VJAIM 1 Mu1.0001 Se1.014 In3.007 In3.005 0.29798172 -0.00011349 0.00013782 -0.00000002 VJAIM 1 Mu1.0001 Se1.014 In3.007 In3.006 0.28986646 -0.00000760 0.00000988 0.00000000 VJAIM 1 Mu1.0001 Se2.009 In2.005 In1.010 0.28909798 -0.00001586 0.00001952 0.00000000 VJAIM 1 Mu1.0001 Se2.009 In2.006 In1.010 0.25796065 0.00012510 -0.00013303 -0.00000002 VJAIM 1 Mu1.0002 Se2.009 In2.006 In1.010 0.28715292 0.00067524 -0.00084791 -0.00000057 VJAIM 1 Mu1.0001 Se3.011 In3.006 In1.010 0.29786980 -0.00001201 0.00002756 0.00000000 VJAIM 1 Mu1.0001 Se3.011 In3.007 In1.010 0.26763340 0.00003872 -0.00003967 0.00000000 VJAIM 1 Mu1.0002 Se3.011 In3.007 In1.010 0.29682567 -0.00009765 0.00010669 -0.00000001 VJAIM 1 Mu1.0001 Se3.011 In4.002 In2.006 0.27263433 -0.00029743 0.00035768 -0.00000011 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.005 0.29119542 0.00017743 -0.00022386 -0.00000004 VJAIM 1 Mu1.0001 Se3.011 In4.003 In2.006 0.26005809 -0.00010783 0.00012869 -0.00000001 VJAIM 1 Mu1.0002 Se3.011 In4.003 In2.006 0.28925036 0.00042716 -0.00053468 -0.00000023 VJAIM 1 Mu1.0001 Se4.006 In3.007 In2.006 0.27505513 0.00031361 -0.00036800 -0.00000012 VJAIM 2 Mu2.0001 Se1.014 In2.005 In1.010 0.28525081 -0.00004595 0.00006988 0.00000000 VJAIM 2 Mu2.0001 Se1.014 In2.006 In1.010 0.25411348 0.00023887 -0.00026385 -0.00000006 VJAIM 2 Mu2.0002 Se1.014 In2.006 In1.010 0.28095708 0.00005440 -0.00006834 0.00000000 VJAIM 2 Mu2.0001 Se1.015 In2.006 In1.010 0.28669638 0.00050675 -0.00066468 -0.00000034 VJAIM 2 Mu2.0001 Se1.016 In2.006 In1.010 0.29859969 -0.00024032 0.00026991 -0.00000006 VJAIM 2 Mu2.0001 Se2.009 In2.006 In2.005 0.28279983 0.00051342 -0.00063488 -0.00000033 VJAIM 2 Mu2.0001 Se3.011 In3.005 In2.006 0.29968691 0.00132719 -0.00171036 -0.00000227 VJAIM 2 Mu2.0001 Se3.011 In3.006 In2.006 0.29157165 0.00043860 -0.00054430 -0.00000024 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.005 0.29247259 0.00039227 -0.00048474 -0.00000019 VJAIM 2 Mu2.0001 Se3.011 In3.007 In2.006 0.26133526 0.00027023 -0.00032767 -0.00000009 VJAIM 2 Mu2.0002 Se3.011 In3.007 In2.006 0.28817885 0.00001386 -0.00002029 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In3.007 In1.010 0.27265329 0.00019514 -0.00020690 -0.00000004 VJAIM 3 Mu3.0001 Se1.014 In4.002 In2.006 0.27765422 -0.00005184 0.00007400 0.00000000 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.005 0.29621531 0.00009748 -0.00012969 -0.00000001 VJAIM 3 Mu3.0001 Se1.014 In4.003 In2.006 0.26507798 0.00000326 -0.00000303 0.00000000 VJAIM 3 Mu3.0002 Se1.014 In4.003 In2.006 0.29980353 0.00003632 -0.00004831 0.00000000 VJAIM 3 Mu3.0001 Se1.015 In4.003 In2.006 0.29766087 -0.00045494 0.00059827 -0.00000027 VJAIM 3 Mu3.0001 Se2.009 In3.007 In2.006 0.27020231 0.00057473 -0.00074846 -0.00000043 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.004 0.29288414 -0.00001368 0.00001924 0.00000000 VJAIM 3 Mu3.0001 Se3.011 In2.006 In2.005 0.24328010 -0.00000239 0.00000199 0.00000000 VJAIM 3 Mu3.0002 Se3.011 In2.006 In2.005 0.27800565 0.00000023 0.00000000 0.00000000 VJAIM 3 Mu3.0001 Se3.012 In2.006 In2.005 0.28532989 0.00000110 -0.00000322 0.00000000 VJAIM 3 Mu3.0001 Se4.006 In2.006 In1.010 0.28807835 0.00000007 -0.00000090 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.005 In2.006 0.28049585 0.00003759 -0.00005278 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.006 In2.006 0.27238059 -0.00000394 0.00000520 0.00000000 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.005 0.27328153 0.00021167 -0.00022123 -0.00000005 VJAIM 4 Mu4.0001 Se1.014 In3.007 In2.006 0.24214420 0.00004475 -0.00004698 0.00000000 VJAIM 4 Mu4.0002 Se1.014 In3.007 In2.006 0.28218345 0.00004221 -0.00004982 0.00000000 VJAIM 4 Mu4.0001 Se1.015 In3.007 In2.006 0.27472709 0.00029947 -0.00044030 -0.00000013 VJAIM 4 Mu4.0001 Se1.016 In3.007 In2.006 0.28663041 -0.00005092 0.00005735 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.005 In1.010 0.28128487 -0.00001995 0.00002596 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.009 0.29895761 0.00000467 -0.00000451 0.00000000 VJAIM 4 Mu4.0001 Se3.011 In2.006 In1.010 0.25014754 -0.00000346 0.00000504 0.00000000 VJAIM 4 Mu4.0002 Se3.011 In2.006 In1.010 0.29018679 -0.00001261 0.00001615 0.00000000 VJAIM 4 Mu4.0001 Se3.012 In2.006 In1.010 0.29219733 0.00004219 -0.00006961 0.00000000 VJAIM 4 Mu4.0001 Se4.006 In2.006 In2.005 0.28870659 -0.00002573 0.00003225 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9970 1.9922 1.9919 1.9901 1.9894 1.9874 1.9870 1.9846 1.9788 1.9763 1 FE 1s 0.5816 -0.0672 0.0963 0.0424 0.0856 0.0180 -0.0068 -0.1150 0.0001 0.0495 2 FE 1s 1.0266 -0.1275 0.1818 0.0772 0.1554 0.0323 -0.0112 -0.2100 0.0003 0.0998 3 FE 1s 0.6656 -0.0842 0.1232 0.0704 0.1491 0.0344 -0.0074 -0.2281 0.0000 0.0729 4 FE 1s 0.0735 0.1024 -0.1366 -0.0342 -0.0679 -0.0069 -0.0101 0.0541 -0.0006 -0.0919 5 FE 1s -0.0121 -0.0127 0.0152 -0.0040 -0.0085 -0.0042 0.0022 0.0125 0.0004 0.0234 6 FE 1s 0.0064 -0.0049 0.0053 -0.0065 -0.0173 -0.0056 -0.0001 0.0436 0.0001 -0.0031 7 FE 2px -0.0001 0.0499 0.0326 0.0887 -0.0296 -0.1066 0.0213 -0.0103 -0.0193 0.0243 8 FE 2px -0.0006 0.3271 0.2137 0.5871 -0.1946 -0.7114 0.1408 -0.0686 -0.1318 0.1671 9 FE 2px 0.0002 0.1736 0.1130 0.2840 -0.0870 -0.3985 0.0958 -0.0365 -0.0524 0.0788 10 FE 2px -0.0001 0.0636 0.0485 0.0424 -0.0377 0.0814 -0.0210 0.0023 0.0378 -0.0643 11 FE 2px -0.0024 0.0621 0.0513 0.1555 -0.1099 0.2113 -0.1059 0.0093 -0.0332 -0.0317 12 FE 2pz 0.0000 -0.0367 0.0365 -0.0532 -0.1088 -0.0110 0.0015 -0.0809 -0.0010 -0.0139 13 FE 2pz 0.0001 -0.2404 0.2384 -0.3519 -0.7191 -0.0716 0.0099 -0.5430 -0.0065 -0.0952 14 FE 2pz -0.0075 -0.1309 0.1326 -0.1789 -0.3623 -0.0320 0.0055 -0.3261 -0.0033 -0.0420 15 FE 2pz 0.0185 -0.0599 0.0694 -0.0354 -0.0998 -0.0350 0.0024 0.2549 0.0003 0.0281 16 FE 2pz 0.0262 -0.0047 0.0001 -0.0293 -0.0731 -0.0228 -0.0007 0.1632 0.0000 -0.0095 17 FE 3d0 0.0057 0.0063 -0.0069 0.0005 0.0055 -0.0006 -0.0031 0.0011 -0.0002 -0.0209 18 FE 3d0 0.0069 0.0056 -0.0070 -0.0017 -0.0025 -0.0020 -0.0013 0.0180 -0.0001 -0.0141 19 FE 3d0 0.0046 0.0017 -0.0042 -0.0095 -0.0205 -0.0042 -0.0004 0.0180 0.0004 0.0006 20 FE 3d1+ 0.0182 -0.1714 -0.1580 0.1201 -0.0660 0.1814 0.9724 0.0113 -0.0769 -0.0832 21 FE 3d1+ 0.0046 -0.0588 -0.0545 0.0851 -0.0514 0.1102 0.3161 0.0079 -0.0509 -0.0289 22 FE 3d1+ -0.0025 0.0473 0.0411 0.1011 -0.0719 0.1393 -0.1144 0.0066 -0.0350 0.0138 23 FE 3d2+ -0.0126 0.1132 0.1054 -0.0826 0.0455 -0.1175 -0.6818 -0.0069 -0.0579 0.0576 24 FE 3d2+ -0.0031 0.0355 0.0340 -0.0538 0.0327 -0.0660 -0.2221 -0.0050 -0.0488 0.0147 25 FE 3d2+ 0.0027 -0.0477 -0.0424 -0.1158 0.0819 -0.1586 0.1423 -0.0081 0.0288 -0.0343 26 FE 4f0 -0.0003 0.0008 -0.0008 0.0006 -0.0003 0.0011 -0.0003 -0.0008 0.0000 0.0000 27 FE 4f1+ -0.0001 0.0016 0.0019 0.0005 -0.0014 -0.0021 -0.0003 -0.0017 0.0010 -0.0026 28 FE 4f2+ 0.0000 -0.0019 -0.0011 -0.0007 -0.0004 -0.0005 -0.0005 0.0005 0.0030 0.0030 29 FE 4f3+ 0.0001 0.0011 -0.0014 0.0004 0.0010 0.0002 0.0000 -0.0002 0.0001 -0.0002 30 H1 1s 0.0001 0.0742 0.0036 -0.0665 -0.0197 0.0281 0.0123 0.0011 -0.0286 0.2397 31 H1 1s -0.0012 0.0215 0.0312 0.0412 -0.0580 0.0794 -0.0602 0.0415 -0.0137 0.0967 32 H2 1s 0.0021 0.0018 -0.1198 0.0163 -0.0886 -0.0427 -0.0134 -0.0217 0.0291 -0.0685 33 H2 1s 0.0027 -0.0404 -0.0143 -0.0644 -0.0029 -0.0976 0.0622 0.0634 0.0142 -0.0276 34 O1 1s -0.0362 -0.3652 0.0088 0.2137 0.0179 -0.0467 -0.1214 0.0460 0.0225 0.0377 35 O1 1s 0.0424 0.4398 0.0021 -0.2034 -0.0502 0.1148 0.1629 -0.0484 -0.0591 -0.1046 36 O1 2px -0.0178 -0.0251 0.0114 -0.0320 -0.0338 0.0406 -0.0094 0.0204 -0.0539 0.4815 37 O1 2px -0.0178 -0.0386 -0.0006 -0.0355 -0.0036 -0.0006 -0.0357 -0.0064 -0.0417 0.4050 38 O1 2px 0.0010 -0.0094 -0.0339 -0.0800 0.0557 -0.0901 0.0209 -0.0311 -0.0040 0.0793 39 O23 1s -0.0649 -0.0398 0.5473 -0.0900 0.2038 0.0533 0.1380 0.1114 -0.0212 -0.0565 40 O23 1s 0.0752 0.0281 -0.6455 0.0630 -0.2020 -0.1225 -0.1809 -0.1268 0.0569 0.1139 41 O23 2px 0.0152 0.0408 0.0137 0.0257 0.0288 0.0252 0.0305 -0.0026 0.6659 0.1888 42 O23 2px 0.0155 0.0190 -0.0039 -0.0001 0.0278 -0.0197 0.0219 0.0158 0.5558 0.1741 43 O23 2px 0.0022 -0.0816 -0.0397 -0.1792 0.1246 -0.2463 0.1412 0.0180 0.1312 0.0650 44 O23 2py 0.0262 -0.0038 -0.0346 -0.0004 0.0792 0.0624 -0.0353 -0.0014 -0.4485 0.0538 45 O23 2py 0.0264 -0.0119 -0.0415 -0.0133 0.0534 0.0243 -0.0583 0.0319 -0.3707 0.0570 46 O23 2py -0.0019 -0.0082 0.0433 0.0120 -0.0142 0.0288 -0.0547 0.0522 -0.0801 0.0322 47 N1 1s 0.0209 0.0130 0.0234 0.0335 -0.1045 0.0598 -0.0278 0.1383 -0.0079 -0.0084 48 N1 2px -0.0442 -0.0322 -0.0590 -0.0822 0.2476 -0.1480 0.0773 -0.3337 0.0150 0.0162 49 N1 2px -0.0345 -0.0873 -0.1006 -0.1748 0.2812 -0.2759 0.1587 -0.2804 0.0279 0.0321 50 N1 2py -0.0764 -0.0613 -0.1065 -0.1519 0.4357 -0.2709 0.1390 -0.5783 0.0331 0.0328 51 N1 2py -0.0615 -0.0759 -0.1140 -0.1787 0.3947 -0.2924 0.2062 -0.4773 0.0264 0.0051 52 N1 2pz -0.0613 -0.0521 -0.0862 -0.1271 0.3525 -0.2240 0.1137 -0.4628 0.0194 0.0262 53 N1 2pz -0.0749 -0.0550 -0.1117 -0.1244 0.4153 -0.2323 0.1756 -0.5665 0.0399 0.0153 54 N2 1s 0.0116 -0.0255 -0.0145 -0.0715 0.0096 -0.0887 0.0273 0.0638 0.0081 0.0022 55 N2 2px 0.0502 -0.1311 -0.0756 -0.3493 0.0572 -0.4457 0.1568 0.3062 0.0374 0.0106 56 N2 2px 0.0442 -0.1636 -0.1075 -0.3877 0.1197 -0.5055 0.2572 0.2460 0.0378 0.0067 57 N2 2pz -0.0350 0.0939 0.0556 0.2494 -0.0449 0.3187 -0.1121 -0.2116 -0.0203 -0.0070 58 N2 2pz -0.0435 0.1154 0.0637 0.2773 -0.0327 0.3509 -0.1744 -0.2627 -0.0414 -0.0047 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9757 1.0010 1.0009 0.0225 0.0203 0.0195 0.0152 0.0138 0.0118 0.0099 1 FE 1s -0.0996 0.0020 -0.0003 0.2064 -0.0168 -0.0047 0.0747 0.0019 0.1720 0.0264 2 FE 1s -0.2031 0.0039 -0.0005 0.5681 -0.0470 -0.0145 0.2057 0.0114 0.5490 0.0861 3 FE 1s -0.1444 0.0052 -0.0010 0.1276 -0.0083 0.0015 0.0583 -0.0169 -0.0871 -0.0162 4 FE 1s 0.2028 -0.0613 0.0130 -1.6010 0.1309 0.0353 -0.6952 -0.0246 -1.7967 -0.3179 5 FE 1s -0.0526 0.0110 -0.0024 0.3680 -0.0324 -0.0114 0.1419 0.0200 0.6842 0.1423 6 FE 1s 0.0046 0.0031 -0.0007 -0.0014 0.0005 0.0007 0.0070 -0.0023 -0.0655 -0.0169 7 FE 2px 0.0131 0.0003 0.0013 0.0040 0.0279 -0.0021 0.0007 0.0235 0.0009 -0.0700 8 FE 2px 0.0892 0.0022 0.0094 0.0324 0.2277 -0.0167 0.0057 0.2006 0.0074 -0.6145 9 FE 2px 0.0419 0.0003 0.0013 -0.0139 -0.0825 0.0214 -0.0038 -0.0909 -0.0041 0.4132 10 FE 2px -0.0305 -0.0037 -0.0157 -0.0532 -0.3498 -0.0532 -0.0090 -0.3124 -0.0185 0.8549 11 FE 2px -0.0161 0.0008 0.0061 0.0020 0.0891 0.0651 -0.0047 -0.1876 0.0124 -0.0883 12 FE 2pz 0.0343 -0.0017 0.0004 -0.0277 0.0018 0.0003 -0.0173 0.0019 0.0502 0.0143 13 FE 2pz 0.2349 -0.0123 0.0026 -0.2272 0.0149 0.0028 -0.1451 0.0158 0.4255 0.1248 14 FE 2pz 0.1058 -0.0035 0.0006 0.0230 0.0003 -0.0001 0.0617 -0.0043 -0.2652 -0.0886 15 FE 2pz -0.0724 0.0307 -0.0066 0.4457 -0.0310 -0.0066 0.2754 -0.0263 -0.4688 -0.1421 16 FE 2pz 0.0153 -0.0149 0.0031 -0.0031 0.0007 0.0002 -0.0390 0.0033 0.1583 0.0424 17 FE 3d0 0.0436 -1.1906 0.2508 0.1820 -0.0102 -0.0083 0.3679 -0.0364 -0.5771 0.0630 18 FE 3d0 0.0290 -0.3639 0.0785 -0.1483 0.0072 0.0094 -0.4668 0.0473 0.8116 -0.1020 19 FE 3d0 -0.0015 -0.0265 0.0061 -0.0746 0.0020 0.0043 -0.1848 0.0214 0.2987 -0.0103 20 FE 3d1+ -0.0329 -0.1491 -0.6903 -0.0219 -0.1206 0.3677 -0.0025 -0.5397 0.0391 -0.4691 21 FE 3d1+ -0.0101 -0.0429 -0.2026 0.0262 0.0387 -0.6790 0.0050 1.1296 -0.0760 0.9665 22 FE 3d1+ 0.0045 0.0027 0.0118 0.0145 0.1682 0.0816 0.0002 -0.0837 0.0007 -0.0597 23 FE 3d2+ 0.0227 -0.2113 -1.0041 -0.0067 -0.2241 -0.1219 0.0010 0.4621 0.0025 -0.2737 24 FE 3d2+ 0.0041 -0.0595 -0.2886 0.0029 0.2595 0.3180 0.0021 -0.8883 0.0033 0.3004 25 FE 3d2+ -0.0148 -0.0009 -0.0073 -0.0102 -0.0641 -0.1364 -0.0010 0.0604 -0.0196 0.4354 26 FE 4f0 0.0000 0.0019 -0.0003 0.0079 -0.0008 -0.0009 0.0121 -0.0018 -0.0249 0.0053 27 FE 4f1+ -0.0008 0.0001 0.0005 0.0000 -0.0079 0.0031 0.0006 -0.0146 -0.0010 0.0000 28 FE 4f2+ 0.0016 0.0000 -0.0004 0.0026 -0.0087 0.0036 0.0019 0.0096 -0.0020 -0.0185 29 FE 4f3+ 0.0005 0.0001 0.0000 -0.0012 -0.0007 -0.0002 -0.0026 -0.0021 -0.0055 0.0060 30 H1 1s -0.0348 -0.0172 0.0133 0.0406 0.0494 0.3128 -0.2646 0.1010 -0.0004 0.0780 31 H1 1s -0.0168 -0.0031 0.0088 0.1734 0.0892 0.3964 -0.1779 0.0758 0.0100 0.0565 32 H2 1s -0.3213 -0.0402 -0.0011 0.0589 -0.0658 -0.2971 -0.5427 -0.0928 0.0124 -0.0462 33 H2 1s -0.1305 -0.0111 -0.0057 0.3072 -0.1354 -0.3863 -0.3666 -0.0767 0.0255 -0.0187 34 O1 1s 0.0274 -0.0063 0.0041 -0.2270 -0.0734 0.2822 -0.3010 -0.2280 -0.1422 0.4164 35 O1 1s -0.0491 0.0275 -0.0045 0.0339 0.0293 -0.2502 0.0876 0.1074 -0.0982 0.1329 36 O1 2px -0.0704 -0.0265 0.0187 -0.4601 -0.2364 -0.5017 0.2737 -0.4346 0.1489 -0.0397 37 O1 2px -0.0434 -0.0348 0.0203 0.0119 0.0786 0.1727 -0.1139 -0.0215 -0.0692 -0.1531 38 O1 2px 0.0240 -0.0157 0.0048 -0.0931 0.0373 0.0316 -0.0787 0.0552 -0.0582 -0.1520 39 O23 1s -0.0177 -0.0145 0.0004 -0.3992 0.1143 -0.2672 -0.6065 0.2414 -0.2843 -0.2905 40 O23 1s 0.0661 0.0549 -0.0129 0.0593 -0.0324 0.2363 0.1809 -0.1258 -0.1874 -0.0704 41 O23 2px 0.3860 0.0050 -0.1189 0.4671 0.7754 -0.5252 -0.3198 -0.4626 -0.1108 0.0574 42 O23 2px 0.3175 0.0150 -0.1133 -0.0310 -0.5190 0.2597 0.1459 0.2188 0.0550 -0.0615 43 O23 2px 0.0455 0.0119 -0.0271 0.0938 -0.2729 -0.0041 0.0999 0.3302 0.0374 0.0632 44 O23 2py 0.5356 0.0669 0.0691 0.6586 -0.8504 -0.2641 -0.4984 -0.2821 -0.2189 -0.0944 45 O23 2py 0.4309 0.0802 0.0615 0.0204 0.3969 0.0432 0.2046 -0.1445 0.1344 -0.0690 46 O23 2py 0.0376 0.0306 0.0088 0.1883 0.1735 0.0283 0.1417 -0.1255 0.1156 -0.1567 47 N1 1s 0.0013 0.0010 0.0028 0.0563 0.0208 -0.0098 0.0237 0.0135 0.1520 -0.0193 48 N1 2px -0.0011 -0.0017 -0.0169 -0.1239 -0.0348 0.0005 -0.0492 -0.0162 -0.2905 0.1228 49 N1 2px 0.0161 -0.0092 -0.0027 -0.0967 -0.0591 -0.1162 -0.0406 0.3341 -0.1223 -0.0836 50 N1 2py 0.0004 0.0023 -0.0030 -0.2151 -0.0861 0.0141 -0.0856 0.0158 -0.4964 0.0559 51 N1 2py 0.0024 -0.0183 -0.0141 -0.1839 -0.0854 -0.2044 -0.0788 0.2850 -0.2207 0.3469 52 N1 2pz -0.0021 -0.0158 -0.0083 -0.1737 -0.0449 0.0015 -0.1053 0.0066 -0.3559 0.0804 53 N1 2pz 0.0127 0.0112 -0.0126 -0.2052 -0.1224 -0.1548 -0.0086 0.2793 -0.3702 0.1714 54 N2 1s 0.0040 -0.0002 -0.0030 0.0239 -0.0273 0.0088 0.0121 -0.0130 0.0734 0.0608 55 N2 2px 0.0161 -0.0029 -0.0104 0.1078 -0.1203 0.0086 0.0511 0.0065 0.2745 0.2452 56 N2 2px 0.0071 0.0059 -0.0195 0.0979 -0.1296 -0.2453 0.0453 0.4227 0.0910 0.3732 57 N2 2pz -0.0121 -0.0051 0.0130 -0.0774 0.0642 0.0020 -0.0532 -0.0023 -0.1678 -0.1964 58 N2 2pz -0.0025 0.0082 0.0086 -0.0914 0.1484 0.1602 -0.0049 -0.2995 -0.1633 -0.2387 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0092 0.0067 0.0038 0.0035 0.0028 0.0026 0.0024 0.0022 0.0020 0.0019 1 FE 1s 0.0980 -0.0022 -0.0360 -0.2251 -0.0797 -0.3508 -0.0151 0.1043 -0.5631 -0.1244 2 FE 1s 0.3233 -0.0079 -0.1321 -0.8561 -0.3302 -1.4566 -0.0532 0.4279 -2.4627 -0.5633 3 FE 1s -0.0689 0.0029 0.0511 0.4397 0.2606 1.1574 0.0040 -0.3089 2.3441 0.6048 4 FE 1s -1.3555 0.0105 0.6556 3.1123 0.3408 1.3499 0.0220 0.0683 -1.6449 -0.4611 5 FE 1s 0.6711 -0.0017 -0.2943 -1.3814 -0.1576 -0.6192 0.0836 -0.1813 0.5527 0.0170 6 FE 1s -0.0816 0.0003 0.0199 0.0837 0.0023 0.0041 -0.0160 0.0382 -0.0895 0.0013 7 FE 2px 0.0117 0.0566 -0.0311 0.0068 -0.1245 0.0268 -0.0058 -0.0110 -0.0031 0.0092 8 FE 2px 0.1024 0.5247 -0.3146 0.0697 -1.3611 0.2930 -0.0833 -0.1315 -0.0318 0.1120 9 FE 2px -0.0661 -0.4255 0.3263 -0.0757 1.6735 -0.3576 0.0743 0.1645 0.0377 -0.1563 10 FE 2px -0.1547 -0.5823 -0.5236 0.1147 -0.4365 0.1025 0.5970 0.2092 0.0264 0.2125 11 FE 2px 0.0126 -0.0594 0.3217 -0.0701 -0.1105 0.0197 -0.0279 -0.0518 -0.0085 0.0408 12 FE 2pz 0.0684 0.0002 -0.0015 -0.0183 0.0269 0.1258 -0.0109 0.0202 -0.0667 -0.0012 13 FE 2pz 0.6014 0.0012 -0.0144 -0.1911 0.2959 1.3780 -0.1127 0.2132 -0.8103 -0.0207 14 FE 2pz -0.4025 0.0056 0.0155 0.2245 -0.3723 -1.7231 0.1661 -0.3182 1.0976 0.0131 15 FE 2pz -0.7788 -0.0123 0.1420 0.5830 0.0638 0.2087 -0.2894 0.6486 -1.2764 0.0982 16 FE 2pz 0.1900 -0.0016 -0.0695 -0.3123 0.0581 0.2922 0.0494 -0.1505 0.4161 0.0323 17 FE 3d0 0.4800 -0.0114 0.0088 0.0350 0.0222 0.1075 0.0072 -0.0229 0.0381 0.0041 18 FE 3d0 -0.7666 0.0170 -0.0126 -0.0538 -0.0372 -0.1865 -0.0187 0.0606 -0.1421 -0.0185 19 FE 3d0 -0.0756 0.0023 -0.0438 -0.1856 -0.0035 0.0518 0.1099 -0.2409 0.3604 -0.0570 20 FE 3d1+ 0.0749 -0.1998 -0.0493 0.0029 0.0762 -0.0142 0.0627 0.0398 0.0084 0.0020 21 FE 3d1+ -0.1518 0.1841 -0.1573 0.0533 -0.3664 0.0669 -0.3172 -0.1916 -0.0459 -0.0227 22 FE 3d1+ 0.0129 0.1761 0.0645 -0.0311 0.3876 -0.0785 -0.1659 -0.0560 0.0362 -0.0605 23 FE 3d2+ 0.0513 -0.5756 0.1295 -0.0157 -0.1393 0.0298 0.0165 0.0024 -0.0012 0.0063 24 FE 3d2+ -0.0641 1.2731 -0.1445 0.0017 0.4692 -0.0966 0.0422 0.0477 0.0203 -0.0150 25 FE 3d2+ -0.0660 -0.0621 0.0364 0.0091 -0.3667 0.0790 0.0445 0.0150 -0.0285 0.0263 26 FE 4f0 0.0215 -0.0053 0.0003 -0.0173 -0.0226 -0.0768 -0.3661 0.6432 0.1660 0.5538 27 FE 4f1+ -0.0053 -0.0386 -0.0109 0.0055 0.0722 -0.0766 -0.7057 -0.9056 -0.2647 0.6720 28 FE 4f2+ -0.0049 0.0363 0.0059 -0.0026 0.0476 -0.0299 0.9839 -0.1429 -0.2424 0.9091 29 FE 4f3+ 0.0069 -0.0056 0.0056 0.0033 0.0050 0.0089 -0.4286 0.7286 0.0886 0.5739 30 H1 1s 0.0469 -0.1383 -0.0250 0.0885 0.1941 0.0246 -0.1355 -0.1225 0.1489 0.0279 31 H1 1s 0.0495 -0.1045 0.0187 -0.0614 0.1871 -0.0974 -0.2378 -0.0608 -0.0698 0.0577 32 H2 1s 0.1171 0.1486 0.0704 0.1548 -0.1503 0.1873 0.1444 0.0345 0.3102 0.0789 33 H2 1s 0.1041 0.1034 -0.0396 -0.0702 -0.2178 -0.0495 0.1235 0.2895 -0.1122 0.0640 34 O1 1s 0.2265 -0.3063 -0.3442 -0.0154 -0.7951 -0.2831 -0.1964 0.0389 -0.1723 -0.0152 35 O1 1s 0.1192 -0.1741 -0.2900 -0.0565 -0.7829 -0.2470 -0.4209 0.0988 -0.2392 -0.0269 36 O1 2px 0.0179 -0.0711 -0.0756 -0.0173 -0.0382 -0.0883 -0.1277 -0.0446 0.0137 0.0159 37 O1 2px -0.0650 0.2362 0.1374 0.0301 0.0228 0.1145 0.5076 0.1376 -0.0426 -0.0914 38 O1 2px -0.0572 0.1799 -0.0682 0.1487 0.2027 0.2364 0.0850 0.0216 0.1537 -0.0652 39 O23 1s 0.6475 0.3180 0.2943 -0.2788 0.5173 -0.9997 0.0805 0.3083 -0.2512 0.0851 40 O23 1s 0.2909 0.1661 0.2252 -0.3339 0.5358 -0.9294 0.1384 0.5757 -0.3835 0.2906 41 O23 2px -0.0288 -0.5127 -0.0020 0.0338 -0.1173 0.1128 -0.0012 -0.0505 -0.0238 -0.0169 42 O23 2px 0.0952 0.9024 0.0171 -0.0700 0.2786 -0.1535 0.0099 0.2103 0.0825 0.1098 43 O23 2px 0.0765 0.4850 -0.2212 -0.0852 0.0046 -0.2689 -0.1337 0.1130 -0.1205 -0.1361 44 O23 2py -0.0127 0.2092 -0.0662 0.0587 0.0875 0.1385 -0.1014 -0.1108 -0.0413 -0.0556 45 O23 2py 0.1500 -0.2559 0.1128 -0.1123 -0.2027 -0.1245 0.3298 0.4735 0.1516 0.2599 46 O23 2py 0.1588 -0.0693 -0.0339 -0.2325 0.0302 -0.4778 0.0921 0.2001 -0.2044 0.0075 47 N1 1s 0.1432 0.0047 -0.1388 0.2861 0.0298 -0.0748 0.0109 0.0063 -0.0212 -0.0136 48 N1 2px -0.2426 0.0306 0.2461 -0.4398 -0.0975 0.1187 -0.0104 -0.0231 -0.0167 0.0141 49 N1 2px -0.1498 -0.0561 -0.3832 0.9454 0.1577 -0.0665 -0.0325 0.0669 -0.3794 -0.0654 50 N1 2py -0.3935 -0.0946 0.4167 -0.7583 -0.1328 0.1982 -0.0282 -0.0318 -0.0251 -0.0027 51 N1 2py -0.3416 -0.2627 -0.5901 1.6221 0.0595 -0.0581 0.0664 0.2011 -0.6234 -0.1223 52 N1 2pz -0.4221 -0.0280 0.3258 -0.6494 -0.0931 0.1764 -0.0459 -0.0075 -0.0802 0.0113 53 N1 2pz -0.1888 -0.2083 -0.4835 1.4277 0.0114 -0.2302 -0.0171 0.2604 -0.7366 -0.0370 54 N2 1s 0.0577 0.0015 0.2123 0.0842 -0.0466 -0.0255 -0.0048 -0.0094 -0.0038 -0.0025 55 N2 2px 0.1724 -0.0444 0.7139 0.2499 -0.2142 -0.0589 -0.0232 -0.0338 0.0290 0.0177 56 N2 2px 0.1167 -0.2773 -1.2227 -0.6056 0.1172 0.0105 0.0916 -0.0142 0.3497 0.0593 57 N2 2pz -0.1662 0.0121 -0.4978 -0.1931 0.1338 0.0544 0.0235 0.0469 -0.0489 -0.0110 58 N2 2pz -0.0497 0.2198 0.8821 0.4771 -0.0475 -0.1066 -0.1053 0.1006 -0.3420 -0.0692 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0019 0.0015 0.0013 0.0013 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 1 FE 1s -0.0068 0.0214 0.3978 -0.0735 0.0006 -0.2091 -0.2153 0.0754 -0.0086 0.1245 2 FE 1s -0.0284 0.0966 1.8654 -0.3429 0.0031 -1.1530 -1.1911 0.3819 -0.0437 0.7528 3 FE 1s 0.0171 -0.0967 -1.9605 0.3604 -0.0052 1.6043 1.6821 -0.2349 0.0335 -1.1838 4 FE 1s 0.3845 0.0778 0.6231 -0.1691 0.0238 -5.2245 -5.3280 2.2793 -0.2417 5.7432 5 FE 1s -0.0968 -0.0262 -0.2848 0.0673 -0.0050 1.6646 1.5956 -1.9803 0.1791 -2.0982 6 FE 1s -0.0256 0.0010 0.0239 -0.0046 0.0001 0.1039 0.1113 0.0676 -0.0035 -0.0191 7 FE 2px 0.0000 0.0510 -0.0019 -0.0056 -0.0017 -0.0013 0.0019 0.0002 0.0058 0.0000 8 FE 2px 0.0013 0.6917 -0.0369 -0.1502 0.0529 -0.0858 0.0810 0.0140 0.1663 0.0092 9 FE 2px -0.0012 -0.9970 0.0586 0.2579 -0.1528 0.1262 -0.1172 -0.0285 -0.3430 -0.0128 10 FE 2px 0.0123 0.7020 -0.3247 -2.1090 1.5423 0.2308 -0.2451 0.0549 0.3476 -0.0284 11 FE 2px -0.0014 0.1001 0.0199 0.1681 0.1225 -0.1091 0.0877 -0.0139 -0.1021 -0.0057 12 FE 2pz -0.0073 0.0012 -0.0150 0.0013 0.0006 -0.0024 -0.0017 0.0051 -0.0002 0.0011 13 FE 2pz -0.1005 0.0125 -0.2088 0.0215 0.0062 0.0778 0.0672 -0.0845 0.0054 0.0960 14 FE 2pz 0.1271 -0.0156 0.3353 -0.0385 -0.0081 -0.1602 -0.1562 0.0342 0.0003 -0.1342 15 FE 2pz -0.2377 0.0335 0.0711 -0.0179 -0.0170 1.4454 1.6072 0.8917 -0.0645 -1.4063 16 FE 2pz 0.1701 -0.0050 0.0867 -0.0035 -0.0058 -1.2817 -1.3031 0.4118 -0.0299 0.4556 17 FE 3d0 -0.0043 0.0019 0.1651 -0.0246 -0.0009 0.0868 0.1009 0.1131 -0.0105 -0.0340 18 FE 3d0 0.0367 -0.0052 -0.5149 0.0771 0.0035 -0.2964 -0.3449 -0.3653 0.0331 0.1690 19 FE 3d0 -0.2151 -0.0084 0.5885 -0.0909 0.0060 0.7895 0.7857 -0.4698 0.0195 -0.0714 20 FE 3d1+ 0.0005 0.0340 -0.0399 -0.2700 0.0681 0.0221 -0.0199 -0.0070 -0.0767 -0.0072 21 FE 3d1+ -0.0054 -0.0080 0.2049 1.3781 -0.4956 -0.2335 0.2217 0.0313 0.5004 0.0413 22 FE 3d1+ -0.0135 0.6308 -0.1121 -0.6394 -0.8995 -0.3638 0.3666 -0.1132 -1.2656 0.0569 23 FE 3d2+ 0.0024 -0.0921 0.0060 0.0295 -0.0163 -0.1120 0.1079 -0.0076 0.0201 0.0038 24 FE 3d2+ -0.0042 0.2360 -0.0710 -0.4295 0.1951 0.5046 -0.4875 0.0217 -0.1806 -0.0271 25 FE 3d2+ 0.0085 -0.7307 0.0954 0.3833 0.5733 -1.3829 1.3139 -0.0031 0.4810 0.0880 26 FE 4f0 -1.0318 -0.0018 -0.0184 0.0150 -0.0013 -0.1063 -0.1216 -0.0807 0.0082 0.0373 27 FE 4f1+ 0.0063 -0.2562 -0.0364 -0.2420 0.1278 0.0641 -0.0658 0.0049 -0.0032 -0.0047 28 FE 4f2+ 0.0163 0.1230 0.0388 0.2679 -0.1803 0.0122 -0.0152 -0.0041 -0.0249 0.0028 29 FE 4f3+ 0.9526 0.0225 0.0749 0.0078 -0.0065 -0.0126 -0.0303 -0.1192 0.0078 -0.0163 30 H1 1s -0.0323 0.6676 0.6664 0.4321 0.4965 0.1532 0.0901 -0.0860 0.1186 0.1244 31 H1 1s -0.0695 0.4365 -0.0271 -0.0168 -1.4430 -0.2527 0.7829 0.5775 0.7873 -1.5092 32 H2 1s -0.0378 -0.6444 1.1319 -0.6892 -0.4933 0.2280 0.2610 -0.2308 -0.1156 0.2426 33 H2 1s -0.1159 -0.4272 -0.0173 0.0278 1.3743 0.9383 0.1541 1.0958 -0.8228 -3.1468 34 O1 1s 0.0191 -0.3208 -0.2427 0.8431 -0.3778 0.3158 0.2283 0.2069 -0.7523 0.4125 35 O1 1s 0.0226 -0.4719 -0.3902 1.4016 -0.7589 0.7202 0.3267 0.4192 -1.7468 0.8401 36 O1 2px -0.0115 0.2668 0.1652 0.2157 -0.3654 -0.0805 0.2012 0.2527 0.2186 -0.2380 37 O1 2px 0.0578 -0.8464 -0.6174 -1.0363 1.1298 0.1195 -0.9833 -0.8845 -0.6978 0.9433 38 O1 2px 0.0863 -0.2045 -0.0264 -0.3589 -0.2205 -0.3113 -1.1517 0.5468 -0.3955 1.0447 39 O23 1s 0.0415 0.3014 -0.8334 -0.6855 0.3981 0.4441 0.6235 0.5817 0.6469 0.8090 40 O23 1s 0.0625 0.4418 -1.3460 -1.1359 0.7975 0.7245 1.3025 1.2122 1.5301 1.6559 41 O23 2px 0.0049 0.1701 -0.1292 0.0769 -0.2601 0.1830 -0.2864 -0.2100 0.3155 0.2410 42 O23 2px -0.0363 -0.4982 0.4330 -0.3706 0.5893 -0.1657 0.9954 0.7657 -0.9585 -0.9682 43 O23 2px -0.0851 -0.5945 0.0370 0.2920 -0.6860 0.8121 0.7192 -0.5472 0.0629 -1.0568 44 O23 2py 0.0067 0.1974 -0.1972 0.2707 -0.2522 -0.3611 0.1384 -0.4295 0.1241 0.4706 45 O23 2py -0.0548 -0.6534 0.6528 -1.2003 0.8983 1.5577 -0.0115 1.5032 -0.4462 -1.8479 46 O23 2py -0.1453 0.1088 -0.1373 -0.5566 0.1232 1.7708 0.8344 -0.9696 -0.2792 -1.8208 47 N1 1s 0.0030 -0.0652 -0.0230 0.0299 -0.0210 -0.0126 0.0443 -0.0574 0.0314 -0.0938 48 N1 2px -0.0014 0.1525 0.0611 -0.1121 0.2359 -0.3392 0.0956 -0.1967 0.6123 -0.1380 49 N1 2px -0.0459 -0.0588 0.1376 0.2980 0.0595 0.1697 -0.2659 0.0474 0.8476 0.0035 50 N1 2py -0.0040 0.1626 0.1220 -0.0745 -0.2073 0.1655 -0.5962 -0.3068 -0.1415 -0.2016 51 N1 2py -0.0854 -0.1245 0.1300 -0.2916 0.1882 -0.4073 0.1591 0.0499 0.0883 0.1354 52 N1 2pz -0.0187 0.1837 0.0477 -0.0372 -0.1226 0.1279 0.5109 0.3467 -0.4871 0.2131 53 N1 2pz 0.0348 -0.0470 -0.3166 0.0251 0.1573 -0.1272 0.0983 0.4644 0.0686 0.3712 54 N2 1s 0.0000 0.0694 -0.0219 -0.0282 0.0184 0.0371 -0.0176 -0.0271 -0.0222 -0.0538 55 N2 2px -0.0004 0.2197 -0.1021 -0.0928 -0.0576 0.3208 -0.0525 0.2356 0.1250 0.1529 56 N2 2px 0.0515 -0.1805 -0.0873 -0.0318 0.2026 -0.0766 0.2021 0.0355 0.5105 0.0010 57 N2 2pz -0.0068 -0.1851 0.0406 0.0259 0.1305 0.3239 0.0139 0.2689 0.4269 0.1528 58 N2 2pz 0.0138 0.0827 -0.1612 0.0152 -0.1540 0.0809 -0.0787 0.2593 -0.1300 0.2440 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 0.0000 1 FE 1s -0.0113 0.0032 0.1844 0.0102 -0.0933 0.0162 -0.0033 -0.0003 0.0263 -0.0017 2 FE 1s -0.0657 0.0199 1.1948 0.0686 -0.6960 -0.0935 0.0228 0.0019 -0.0583 -0.0014 3 FE 1s 0.0880 -0.0310 -2.0839 -0.1282 1.1588 0.0915 -0.0249 -0.0034 0.0844 0.0038 4 FE 1s -0.4353 0.1197 2.4463 0.1389 0.2552 0.7226 -0.0943 -0.0087 0.9613 -0.1050 5 FE 1s 0.1979 -0.0446 0.4055 0.0448 0.1182 1.9801 -0.3816 -0.0180 1.8349 -0.1074 6 FE 1s -0.0011 -0.0001 -0.0308 -0.0024 -0.1546 -0.8980 0.1702 0.0098 -0.5846 0.0368 7 FE 2px -0.0058 0.0041 0.0003 -0.0171 -0.0003 -0.0083 -0.0289 -0.0661 -0.0057 -0.0472 8 FE 2px 0.1671 0.1501 -0.0135 0.1206 0.0010 -0.0001 0.0086 0.0260 -0.0024 -0.0067 9 FE 2px -0.2937 -0.3617 0.0262 -0.2658 -0.0018 -0.0095 -0.0494 -0.1153 -0.0025 -0.0528 10 FE 2px 0.4802 1.3090 -0.0462 0.3921 0.0006 -0.0656 -0.3389 0.5780 -0.0149 -0.4520 11 FE 2px 0.5138 1.0277 0.0553 -0.8274 0.0159 0.2309 1.0672 -0.1301 0.0108 0.3664 12 FE 2pz 0.0001 0.0003 0.0069 0.0011 0.0046 0.1278 -0.0267 -0.0006 0.1248 -0.0068 13 FE 2pz -0.0020 0.0021 -0.2052 -0.0109 0.0601 -0.1029 0.0192 0.0012 0.0062 0.0006 14 FE 2pz 0.0059 -0.0014 0.6173 0.0377 -0.2311 0.3542 -0.0693 -0.0025 0.1279 -0.0094 15 FE 2pz 0.0532 -0.0316 -2.9307 -0.2033 0.3342 -2.0074 0.3866 0.0122 -1.1724 0.0812 16 FE 2pz -0.0491 -0.0048 -0.5733 -0.0476 1.2105 2.4216 -0.4951 -0.0295 0.9401 -0.0354 17 FE 3d0 -0.0010 0.0028 0.0359 0.0004 -0.1365 0.0259 -0.0045 -0.0004 0.0213 -0.0015 18 FE 3d0 0.0003 -0.0076 -0.1795 -0.0065 0.7307 -0.1497 0.0269 0.0027 -0.0777 0.0059 19 FE 3d0 0.0225 0.0289 1.5634 0.1096 -4.9768 1.3087 -0.2634 -0.0260 -0.0576 -0.0070 20 FE 3d1+ -0.0927 -0.0773 -0.0027 0.0444 0.0011 0.0094 0.0450 -0.0069 -0.0013 -0.0052 21 FE 3d1+ 0.3971 0.2808 0.0065 -0.1312 -0.0047 -0.0480 -0.2242 0.0027 0.0085 0.0731 22 FE 3d1+ 0.1097 -2.4544 -0.0211 0.5587 -0.0049 0.0519 0.2499 0.5589 -0.0223 -0.1799 23 FE 3d2+ -0.0367 -0.1516 -0.0072 0.1153 0.0007 -0.0069 -0.0289 -0.0342 0.0002 -0.0017 24 FE 3d2+ 0.0389 0.6803 0.0369 -0.6120 0.0004 0.0330 0.1427 0.1549 -0.0060 -0.0528 25 FE 3d2+ 0.6560 -2.1723 -0.2146 3.4884 -0.0011 0.0021 -0.0334 0.2975 0.0972 1.2851 26 FE 4f0 -0.0010 -0.0010 0.1284 0.0088 0.0063 0.0232 -0.0059 -0.0007 0.0071 -0.0004 27 FE 4f1+ -0.0122 0.0198 -0.0017 0.0257 0.0007 -0.0024 -0.0175 0.0263 0.0011 -0.0010 28 FE 4f2+ -0.0034 -0.0766 0.0056 -0.0171 -0.0008 -0.0002 -0.0088 0.0238 0.0001 -0.0123 29 FE 4f3+ 0.0050 -0.0029 0.1418 0.0101 -0.0623 0.0117 -0.0032 0.0011 -0.0051 0.0001 30 H1 1s 0.0260 -0.0834 -0.2590 0.3471 0.3475 -0.0929 -0.4332 -0.0227 0.1266 -0.3386 31 H1 1s 0.3913 0.4671 -0.2036 -0.3615 -0.0891 -0.2466 2.0872 0.1002 -0.6931 1.9985 32 H2 1s -0.0369 0.0876 -0.4390 -0.3927 0.7094 0.0800 0.4477 0.0224 0.2773 0.3079 33 H2 1s -0.1874 -0.5688 -0.4872 0.2782 -0.2190 -1.6857 -1.7715 -0.0801 -1.5746 -1.8177 34 O1 1s -0.0993 -0.5785 -0.7903 -0.6776 -0.0607 0.0766 -0.1081 -0.0140 -0.0340 -0.2470 35 O1 1s -0.3110 -1.4307 -1.7972 -1.5384 0.1391 0.1026 -0.5346 -0.0412 -0.0022 -0.9874 36 O1 2px 0.0921 -0.0048 -0.2263 0.0629 0.1156 -0.0582 -0.0046 0.0137 -0.0101 0.0221 37 O1 2px -0.3726 0.1817 1.2806 -0.2048 -0.7237 0.3635 -0.0994 -0.0334 0.1278 -0.2476 38 O1 2px -0.4854 -0.3957 0.1625 -0.0851 -0.3224 0.4982 -2.5371 0.0368 0.6659 -2.4210 39 O23 1s 0.0117 0.6083 -1.7210 0.5167 -0.1133 0.2144 0.0594 0.0019 -0.0169 0.2542 40 O23 1s 0.1279 1.4863 -3.9096 1.1703 0.3041 0.5233 0.4332 0.0138 0.1716 0.9789 41 O23 2px -0.3306 0.1080 0.2051 0.2440 -0.1164 0.0600 0.0140 -0.0273 0.0130 0.0297 42 O23 2px 0.9144 -0.5057 -1.2215 -0.6537 0.7264 -0.3922 -0.0593 0.1916 -0.1471 -0.1635 43 O23 2px -1.3334 -2.6125 -0.3467 2.9343 0.2823 -1.3090 -1.4346 -0.2082 -0.7579 -0.7338 44 O23 2py 0.2780 -0.0485 0.3818 -0.0038 -0.2035 0.0865 -0.0471 0.0325 0.0199 0.0065 45 O23 2py -0.8646 0.4187 -2.1787 -0.1958 1.2658 -0.6219 0.1521 -0.1477 -0.2476 -0.1535 46 O23 2py 0.4987 0.9632 -0.1923 -1.8149 0.5093 -2.0665 -1.4838 0.2142 -1.4107 -2.1526 47 N1 1s 0.0098 -0.0095 0.0529 -0.0557 0.0889 0.8978 -1.0367 -0.3745 -0.9572 0.8655 48 N1 2px -0.6564 -0.5515 -0.2251 -0.8247 -0.1427 0.0811 -0.0885 0.7593 0.0278 0.1613 49 N1 2px -0.8486 0.6779 0.1414 -1.3103 -0.7326 -0.1169 -0.0760 -1.2319 -0.2163 -0.3857 50 N1 2py 0.6701 -0.0108 -0.4951 0.1300 -0.2407 0.1443 0.0765 -0.8268 0.0010 0.0080 51 N1 2py 0.8935 -0.8298 0.0239 1.2436 -1.2697 -0.1697 -0.3255 1.2747 -0.2471 0.2416 52 N1 2pz -0.3466 0.3684 0.5898 0.2045 0.5142 0.1314 -0.3176 0.4181 -0.5117 0.1573 53 N1 2pz -0.4627 0.6727 0.2754 0.2092 1.5562 -1.2775 0.3804 -0.6678 0.5595 -0.2454 54 N2 1s 0.0054 0.0075 0.0227 0.0636 0.0504 0.7003 0.6781 0.3610 -0.5840 -0.7735 55 N2 2px 0.2169 -0.2622 0.3003 -0.2490 0.1393 -0.0653 0.0589 -0.3363 0.0088 0.0852 56 N2 2px 0.3649 -0.3894 -0.0937 0.4146 0.7245 -0.0118 -0.3514 0.4985 0.1537 -0.0033 57 N2 2pz 0.3136 -0.3456 0.3159 -0.1501 0.2561 0.1459 0.2238 -0.4257 -0.2652 -0.1106 58 N2 2pz 0.4153 -0.6556 0.1582 -0.1796 0.7759 -0.6623 0.0634 0.7099 0.2839 0.1875 Orbital 51 52 53 54 55 56 57 58 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0393 -0.0037 -0.0759 0.0009 -0.0051 0.0044 2.4267 -0.1052 2 FE 1s 0.1272 -0.0008 0.0352 0.0104 -0.0595 0.0014 2.4879 -0.1192 3 FE 1s -0.3199 -0.0010 -0.1607 -0.0180 0.1025 0.0024 -1.5562 0.0956 4 FE 1s 2.1720 0.0324 2.0253 0.0391 -0.1812 -0.0090 1.3394 -0.2405 5 FE 1s -1.0388 0.0024 0.8021 0.0759 -0.4783 0.0056 -0.5249 -1.9075 6 FE 1s 0.2371 0.0004 -0.2959 -0.0261 0.1676 -0.0047 0.1179 1.9293 7 FE 2px -0.0015 -0.1089 0.0005 1.6696 0.2575 0.4929 -0.0011 -0.0001 8 FE 2px -0.0009 -0.0235 -0.0007 1.1354 0.1752 0.3488 -0.0008 0.0001 9 FE 2px 0.0008 -0.0958 0.0028 -0.6544 -0.1009 -0.2200 0.0005 -0.0006 10 FE 2px -0.0049 0.5865 -0.0157 -0.1235 -0.0411 1.4069 -0.0026 0.0060 11 FE 2px 0.0040 0.2232 -0.0297 1.1006 0.2305 -3.5871 0.0064 -0.0065 12 FE 2pz -0.0243 -0.0029 0.0535 -0.2753 1.7359 0.0264 -0.0157 0.0044 13 FE 2pz -0.0317 0.0003 0.0128 -0.1916 1.2083 0.0179 -0.0316 0.0010 14 FE 2pz 0.0741 -0.0046 0.0355 0.1182 -0.7459 -0.0099 0.0711 0.0037 15 FE 2pz -0.6712 0.0257 -0.5893 -0.0976 0.6045 -0.0005 -0.3178 -0.1833 16 FE 2pz -2.2587 -0.0706 -1.1718 0.0463 -0.3291 0.0094 -0.1720 0.2048 17 FE 3d0 0.0044 -0.0001 0.0095 -0.0001 0.0009 0.0000 -0.0004 0.0012 18 FE 3d0 0.0266 -0.0031 -0.1229 -0.0064 0.0380 0.0014 -0.0250 0.0134 19 FE 3d0 -1.6313 0.0989 2.2321 0.0668 -0.3630 -0.0245 0.2571 -0.3520 20 FE 3d1+ -0.0007 0.0021 -0.0003 -0.0032 -0.0003 -0.0093 0.0000 0.0001 21 FE 3d1+ 0.0030 -0.0370 0.0028 0.0477 0.0069 0.0244 -0.0002 -0.0011 22 FE 3d1+ -0.0088 -0.1499 0.0091 -0.1602 -0.0314 0.4190 -0.0004 0.0017 23 FE 3d2+ 0.0003 0.0015 0.0000 0.0008 0.0001 -0.0023 0.0000 -0.0001 24 FE 3d2+ -0.0015 -0.0286 0.0003 -0.0296 -0.0047 0.0218 0.0001 0.0007 25 FE 3d2+ 0.0091 1.0302 -0.0300 0.5241 0.0961 -0.9715 0.0015 -0.0017 26 FE 4f0 -0.0008 -0.0014 0.0015 0.0011 -0.0063 0.0005 0.0085 0.0032 27 FE 4f1+ -0.0005 -0.0055 0.0008 -0.0014 0.0005 0.0025 0.0000 0.0001 28 FE 4f2+ 0.0011 -0.0030 -0.0005 0.0013 0.0013 -0.0075 0.0000 -0.0001 29 FE 4f3+ -0.0127 0.0004 -0.0008 0.0016 -0.0058 -0.0004 0.0065 0.0027 30 H1 1s 0.1376 0.1478 0.1910 0.0293 -0.0113 0.0038 -0.0045 -0.0020 31 H1 1s -0.6337 -0.7176 -1.3613 0.2744 0.2217 -0.6713 -0.1374 0.0758 32 H2 1s 0.2666 -0.1288 0.4103 -0.0203 -0.0335 -0.0047 -0.0079 -0.0025 33 H2 1s -1.2250 0.6036 -2.8666 -0.3684 0.2629 0.6881 -0.2829 0.1506 34 O1 1s -0.1725 -0.1800 0.1438 -0.0827 -0.0132 0.1280 -0.0496 0.0287 35 O1 1s -0.3248 -0.4676 0.5308 -0.3343 -0.0214 0.4409 -0.1412 0.0617 36 O1 2px -0.0178 -0.0082 -0.0161 0.0352 0.0023 -0.0058 -0.0157 -0.0058 37 O1 2px 0.1510 0.1242 0.2461 -0.1201 -0.0912 0.0927 0.1559 0.0228 38 O1 2px 0.2660 0.4201 1.5352 -0.8469 -0.4111 2.4858 0.1747 -0.2922 39 O23 1s -0.3463 0.2065 0.2747 0.0838 0.0181 -0.1338 -0.0986 0.0586 40 O23 1s -0.6519 0.5482 1.0355 0.3229 0.1335 -0.4537 -0.2796 0.1263 41 O23 2px 0.0177 0.0150 0.0166 0.0044 0.0034 0.0417 0.0156 0.0057 42 O23 2px -0.1506 -0.0451 -0.2548 -0.0027 0.0740 -0.2536 -0.1556 -0.0222 43 O23 2px -0.2453 0.9253 -1.5974 -0.8842 0.0554 2.6749 -0.1862 0.2989 44 O23 2py 0.0301 -0.0189 0.0305 0.0371 0.0120 -0.0311 0.0271 0.0093 45 O23 2py -0.2586 0.1616 -0.4494 -0.1808 0.0904 0.2599 -0.2705 -0.0357 46 O23 2py -0.4432 -0.1950 -2.7201 -0.6140 0.2928 1.3503 -0.3164 0.5111 47 N1 1s 0.6831 0.0874 0.0604 0.0433 -0.0293 -0.1766 0.0205 0.1604 48 N1 2px 0.2605 0.8910 -0.1495 0.1282 0.0374 -0.1547 0.0058 0.0461 49 N1 2px -0.5943 -2.1830 0.5633 -0.6248 -0.1253 1.1203 0.0637 -0.2841 50 N1 2py 0.4366 -0.1217 -0.1913 -0.0418 0.0172 0.0517 0.0093 0.0794 51 N1 2py -1.0015 0.5202 0.8021 0.1710 0.0127 -0.0460 0.1137 -0.4906 52 N1 2pz -0.7223 -0.4061 0.3339 0.0323 0.0123 -0.1258 0.0069 0.0356 53 N1 2pz 2.6737 0.8355 -1.2517 -0.1890 0.1448 0.6926 0.0477 -0.1673 54 N2 1s 0.3232 -0.0854 0.0297 -0.0356 -0.0254 0.1780 0.0105 0.0833 55 N2 2px -0.2466 0.3640 0.0968 0.0357 -0.0073 -0.0365 -0.0055 -0.0453 56 N2 2px 0.5685 -0.7289 -0.4322 -0.1745 -0.0297 0.5391 -0.0665 0.2833 57 N2 2pz -0.3571 0.4448 0.1384 -0.0327 -0.0026 0.1213 0.0032 0.0195 58 N2 2pz 1.3263 -0.9440 -0.5679 0.1408 0.1222 -0.6708 0.0256 -0.0889 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9914 1.9891 1.9853 1.9787 1.9780 1.9736 1.0005 1.0005 0.0202 0.0178 1 FE 2py 0.0553 -0.1134 -0.0941 0.0139 0.0008 0.0212 -0.0015 0.0021 -0.0274 0.0052 2 FE 2py 0.3622 -0.7498 -0.6303 0.0949 0.0053 0.1458 -0.0107 0.0153 -0.2232 0.0443 3 FE 2py 0.2003 -0.3702 -0.3582 0.0321 0.0019 0.0598 -0.0005 -0.0122 0.0805 0.0007 4 FE 2py 0.0683 -0.0529 0.1131 -0.0237 -0.0020 -0.0524 0.0154 0.0096 0.3314 -0.1405 5 FE 2py 0.0352 -0.1563 0.2579 0.0522 0.0030 0.0133 -0.0073 0.0691 -0.0824 0.0051 6 FE 3d2- -0.0157 -0.0343 0.0360 -0.0674 -0.0033 0.0624 -1.0042 -0.7782 -0.1839 -0.0223 7 FE 3d2- -0.0081 -0.0400 0.0488 -0.0513 -0.0026 0.0351 -0.2690 -0.1966 0.1876 -0.0071 8 FE 3d2- 0.0156 -0.1143 0.1890 0.0341 0.0012 0.0610 -0.0026 0.1133 -0.0458 0.0730 9 FE 3d1- -0.0364 -0.0470 0.0572 0.0591 0.0029 0.1144 0.7596 -1.0218 0.1586 0.0795 10 FE 3d1- -0.0237 -0.0619 0.0818 0.0496 0.0025 0.0618 0.2047 -0.2580 -0.1203 -0.1449 11 FE 3d1- 0.0229 -0.1009 0.1686 0.0472 0.0032 0.0386 -0.0218 0.0878 -0.1554 0.0545 12 FE 4f3- -0.0008 0.0015 0.0018 0.0001 -0.0035 -0.0002 0.0000 0.0001 -0.0017 0.0007 13 FE 4f2- 0.0028 -0.0017 -0.0001 0.0035 0.0001 -0.0026 -0.0005 -0.0011 -0.0093 -0.0027 14 FE 4f1- 0.0014 0.0002 0.0005 -0.0009 -0.0001 -0.0033 -0.0003 -0.0003 0.0044 0.0008 15 H2 1s -0.1138 -0.1118 0.0191 -0.0075 -0.0006 -0.3431 0.0181 -0.0550 0.0221 -0.5854 16 H2 1s -0.0267 0.0739 -0.1515 -0.0169 -0.0011 -0.1542 0.0152 -0.0950 0.0849 -0.6956 17 O1 2py 0.0319 -0.0226 0.0096 -0.4494 -0.3797 0.0359 0.0781 0.0034 -0.6612 -0.1299 18 O1 2py 0.0227 -0.0112 -0.0079 -0.3763 -0.3211 0.0328 0.0734 -0.0016 0.3935 0.0984 19 O1 2py -0.0177 0.0923 -0.1584 -0.0965 -0.0905 -0.0081 0.0132 -0.0562 0.1921 0.0418 20 O23 1s 0.5641 0.2754 0.0505 0.0454 0.0028 -0.0584 0.0097 -0.1062 -0.2116 -0.3762 21 O23 1s -0.6881 -0.2420 -0.1892 -0.1277 -0.0078 0.1285 -0.0040 0.1569 0.1173 0.2511 22 O23 2px -0.0432 0.0654 -0.0331 0.4423 -0.5973 0.3175 -0.0826 0.0638 0.7482 -0.4546 23 O23 2px -0.0540 0.0582 -0.0484 0.3651 -0.5044 0.2593 -0.0779 0.0721 -0.3938 0.0440 24 O23 2px 0.0041 -0.0068 0.0282 0.0823 -0.1430 0.0520 -0.0121 0.0452 -0.1829 -0.0166 25 O23 2py -0.0130 0.0681 -0.0380 -0.2433 0.3457 0.6209 0.0137 0.1173 -0.0311 -1.0494 26 O23 2py -0.0495 0.0780 -0.0994 -0.2112 0.2911 0.5136 0.0112 0.1214 0.1162 0.2755 27 O23 2py -0.0293 0.1735 -0.2684 -0.0726 0.0811 0.0741 0.0056 -0.0340 0.0638 0.0565 28 N1 1s 0.0225 -0.1006 0.1620 0.0241 0.0013 0.0254 -0.0067 0.0307 -0.0461 -0.0049 29 N1 2px -0.0583 0.2513 -0.4158 -0.0603 -0.0079 -0.0625 0.0090 -0.0940 0.1043 0.0051 30 N1 2px -0.0566 0.2606 -0.4288 -0.0526 0.0000 -0.0731 0.0227 -0.1416 0.0648 -0.0638 31 N1 2py -0.0984 0.4293 -0.7095 -0.0993 -0.0027 -0.1087 0.0281 -0.1608 0.1669 0.0000 32 N1 2py -0.1341 0.5248 -0.8743 -0.1160 -0.0079 -0.1205 0.0375 -0.2681 0.1264 -0.0733 33 N1 2pz -0.0837 0.3577 -0.5910 -0.0717 -0.0038 -0.0896 0.0262 -0.1330 0.1026 -0.0047 34 N1 2pz -0.0917 0.3893 -0.6463 -0.1128 -0.0064 -0.0941 0.0278 -0.2043 0.1971 -0.0610 35 N2 2py 0.0013 -0.0028 0.0051 0.0029 -0.0026 -0.0002 0.0063 0.0010 -0.0066 -0.0043 36 N2 2py -0.0182 0.0372 -0.0662 -0.0128 0.0006 0.0031 -0.0010 -0.0115 0.0069 0.0191 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0130 0.0101 0.0078 0.0057 0.0036 0.0026 0.0022 0.0020 0.0019 0.0015 1 FE 2py -0.0001 0.0722 -0.0309 0.0573 0.0222 -0.1271 0.0045 -0.0131 -0.0093 0.0483 2 FE 2py -0.0005 0.6330 -0.2765 0.5424 0.2243 -1.4019 0.0696 -0.1495 -0.1129 0.6627 3 FE 2py 0.0004 -0.3966 0.2283 -0.4775 -0.2285 1.7332 -0.0639 0.1922 0.1546 -0.9535 4 FE 2py 0.0006 -0.8858 0.3863 -0.5528 0.5445 -0.6235 -0.4844 0.3888 -0.1042 0.5813 5 FE 2py 0.0022 -0.1015 -0.2250 0.0363 -0.3695 -0.0636 0.0068 -0.0666 -0.0414 0.1006 6 FE 3d2- -0.0009 -0.3913 0.0163 0.6637 0.0963 0.1797 0.0096 -0.0176 0.0034 0.1003 7 FE 3d2- 0.0017 0.6030 0.0937 -1.4723 -0.0547 -0.5560 0.0360 -0.0392 -0.0220 -0.2336 8 FE 3d2- 0.0016 0.2771 -0.2742 0.1066 0.0002 0.3544 0.0681 -0.1350 0.0068 0.6920 9 FE 3d1- 0.0007 -0.0825 -0.7476 -0.0317 -0.0033 0.1027 -0.0513 0.0670 0.0096 0.0258 10 FE 3d1- -0.0012 0.1446 1.5105 -0.1197 0.2966 -0.4078 0.2569 -0.3313 -0.0379 0.0563 11 FE 3d1- -0.0020 0.0424 -0.0258 0.1146 -0.0868 0.3512 0.1504 -0.1860 0.0218 0.5544 12 FE 4f3- -0.0213 0.0103 -0.0046 0.0117 0.0054 -0.0549 -0.6819 -0.6653 1.0406 -0.0407 13 FE 4f2- 0.0008 -0.0226 0.0014 -0.0345 0.0089 -0.0285 1.1799 -0.1408 0.6696 -0.1880 14 FE 4f1- -0.0003 -0.0025 -0.0254 -0.0145 0.0175 0.0174 0.1082 -1.1287 -0.6701 -0.4262 15 H2 1s 0.0003 0.1279 0.0685 0.2032 -0.0604 -0.3632 -0.1900 0.3854 0.0494 -1.1694 16 H2 1s -0.0005 0.1139 0.0604 0.1441 0.0319 -0.3317 -0.2470 0.4720 0.0947 -0.7104 17 O1 2py 0.5405 -0.1819 -0.0903 -0.2589 -0.0165 -0.0925 -0.0236 0.0111 0.0012 0.0227 18 O1 2py -0.5092 0.1946 0.1829 0.4575 0.0268 0.2202 0.0664 -0.0610 0.0043 -0.0464 19 O1 2py -0.3283 0.1332 0.2000 0.1722 0.1200 0.0019 0.1111 0.0318 0.0069 -0.3068 20 O23 1s 0.0009 1.0020 0.2667 0.1861 -0.5339 1.1399 -0.2459 0.1553 -0.0243 0.4544 21 O23 1s 0.0012 0.0942 -0.0455 0.1663 -0.4643 1.1318 -0.5166 0.3393 -0.0995 0.6756 22 O23 2px 0.9316 0.0058 -0.0851 0.2178 0.0762 0.0731 0.0905 -0.1434 -0.0031 0.2133 23 O23 2px -0.8798 -0.0820 -0.2079 -0.2044 -0.1695 -0.2051 -0.3514 0.5188 0.0434 -0.7114 24 O23 2px -0.5606 0.0518 -0.1400 -0.0473 -0.0009 0.0972 -0.0452 0.1560 -0.0612 0.0853 25 O23 2py -0.5373 -0.3542 -0.3311 -0.1475 0.0980 -0.0559 0.1329 -0.2058 -0.0308 0.4159 26 O23 2py 0.5081 0.2489 0.0085 0.5697 -0.2393 0.0822 -0.4920 0.7666 0.0932 -1.3263 27 O23 2py 0.3218 0.3525 0.1625 0.2592 0.2420 0.1618 -0.0127 0.1677 0.1782 -0.4736 28 N1 1s 0.0002 0.0772 -0.0552 0.0049 0.3463 0.0624 -0.0123 0.0267 0.0051 -0.1002 29 N1 2px -0.0185 -0.0979 0.1320 -0.1111 -0.5555 -0.1608 0.0278 -0.0501 -0.0069 0.1413 30 N1 2px 0.0106 -0.1188 0.4239 -0.3465 0.9714 -0.0383 -0.0955 0.0884 0.0644 -0.1487 31 N1 2py 0.0102 -0.2337 0.2919 -0.1142 -0.9690 -0.3011 0.0348 -0.0894 -0.0286 0.2989 32 N1 2py -0.0072 0.1229 0.6514 -0.5390 1.7284 0.0842 -0.0560 0.1200 -0.0105 -0.2088 33 N1 2pz -0.0001 -0.1917 0.2520 -0.0816 -0.7722 -0.2051 0.0479 -0.1064 -0.0282 0.2855 34 N1 2pz 0.0000 0.0382 0.4990 -0.4851 1.4011 -0.0510 -0.1096 0.0680 -0.0415 -0.1010 35 N2 2py -0.0107 -0.0330 0.0317 0.0382 -0.0039 -0.0113 -0.0053 -0.0014 -0.0060 0.0266 36 N2 2py 0.0068 0.1632 -0.0417 0.0289 0.0243 0.0717 0.0071 -0.0640 0.0163 0.0203 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0012 0.0006 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0001 1 FE 2py -0.0048 0.0008 -0.0006 0.0010 -0.0058 -0.0003 -0.0049 0.0044 -0.0165 0.0033 2 FE 2py -0.1482 0.1007 -0.0553 0.0204 -0.1371 0.0173 0.1694 0.1641 0.1338 0.0128 3 FE 2py 0.2638 -0.2245 0.0396 -0.0412 0.2792 -0.0331 -0.2953 -0.3844 -0.2908 -0.0206 4 FE 2py -2.1339 1.4106 0.8204 -0.0356 -0.0040 0.0858 0.3069 1.3077 0.3982 0.4484 5 FE 2py 0.1388 0.1298 -0.1218 -0.0577 0.0946 0.1029 0.4854 1.1018 -0.7647 -0.8196 6 FE 3d2- -0.0822 -0.0247 0.1476 -0.0116 0.0401 0.0127 0.0125 0.1446 -0.1088 -0.0126 7 FE 3d2- 0.5598 0.0033 -0.6885 0.0687 -0.2712 -0.0489 0.0700 -0.6555 0.6014 0.0818 8 FE 3d2- -0.3268 -0.9747 1.7152 -0.1563 0.5702 0.1092 -0.8719 2.1273 -3.4883 -0.3726 9 FE 3d1- -0.3318 0.0199 0.0249 -0.0102 0.0660 -0.0105 -0.0915 -0.0744 0.0328 -0.0381 10 FE 3d1- 1.5496 -0.2483 -0.3046 0.0843 -0.4955 0.0404 0.4450 0.2948 -0.0797 0.2080 11 FE 3d1- -0.7569 -0.9260 -0.9682 -0.1490 1.0371 -0.0936 0.1814 -2.4203 0.4753 -0.0237 12 FE 4f3- -0.0139 0.0072 -0.0020 0.0064 0.0004 -0.0569 0.0050 0.0062 0.0006 -0.0010 13 FE 4f2- -0.2664 0.1760 0.0271 -0.0003 -0.0080 -0.0013 -0.0049 0.0759 0.0187 -0.0170 14 FE 4f1- -0.2419 0.1091 0.1186 -0.0054 0.0266 0.0010 -0.0228 0.0151 0.0249 0.0243 15 H2 1s -0.7439 -0.8945 -0.2616 -0.0225 0.0698 0.0141 -0.0112 0.2015 -0.6295 -0.6222 16 H2 1s 0.1104 2.1495 1.3749 -0.2967 1.7562 -0.0766 -0.9405 -1.1109 0.4518 2.6440 17 O1 2py -0.0230 -0.1102 0.2724 0.1915 -0.0755 -0.1971 -0.2231 0.0553 0.1159 -0.0331 18 O1 2py 0.1222 0.1816 -0.7733 -0.4713 0.2241 0.5290 0.6621 -0.3343 -0.2540 0.1463 19 O1 2py 0.3092 -0.3476 -0.2616 0.8686 -0.0662 -1.4376 -0.5729 -1.6011 1.9236 0.1702 20 O23 1s -1.5091 0.6846 0.2684 0.1902 -1.0998 0.0247 0.1716 1.0434 1.1248 -0.0428 21 O23 1s -2.5444 1.4630 0.3547 0.4478 -2.6223 0.0753 0.5773 2.5892 2.5798 -0.4737 22 O23 2px 0.2030 -0.1551 -0.3989 0.3058 -0.0716 -0.2908 0.3588 0.0009 -0.0245 0.0610 23 O23 2px -1.0277 0.5633 1.3075 -0.7781 0.3286 0.7934 -1.1510 0.2854 -0.0654 -0.1743 24 O23 2px -0.4959 0.0019 0.7321 1.1712 0.8802 -2.0902 0.3831 1.1483 -1.8515 1.4550 25 O23 2py 0.3050 -0.4837 -0.1638 -0.0773 -0.4924 0.1757 0.0654 0.0421 0.2039 0.0392 26 O23 2py -1.5331 1.3254 0.7670 0.1186 1.5526 -0.4760 -0.3761 0.0147 -0.6615 -0.0093 27 O23 2py -0.2564 -0.6578 0.6185 -0.7961 0.3254 1.1216 -1.2212 -1.6774 0.7453 2.8665 28 N1 1s 0.0557 0.0032 -0.0396 0.0042 -0.0190 -0.0021 -0.0107 -0.0150 -0.1208 1.1311 29 N1 2px -0.0304 -0.2940 0.4377 0.7465 0.4551 0.7525 0.5623 0.0064 0.1677 -0.4354 30 N1 2px -0.2345 0.3050 -0.3207 0.4814 0.0970 0.8204 0.8685 -0.8218 1.2425 0.8971 31 N1 2py -0.1601 -0.0424 0.3071 -0.3989 -0.4388 -0.4025 0.2079 -0.5077 -0.6286 -0.0993 32 N1 2py 0.1102 0.4280 0.1084 -0.1133 -0.8805 -0.4699 0.3377 -0.2598 0.1204 0.4875 33 N1 2pz -0.0449 -0.1933 -0.5602 -0.1153 0.6069 -0.0286 -0.6884 0.5711 0.2764 0.7427 34 N1 2pz 0.0725 0.3538 -0.0825 0.0357 -0.2211 -0.0331 -0.8233 1.0720 0.3461 -0.7602 35 N2 2py -0.0579 0.2403 -0.2453 0.5703 -0.3670 0.3331 -0.4606 -0.2842 -0.4586 0.3199 36 N2 2py 0.2494 -0.0412 0.3039 0.3581 -0.3989 0.4372 -0.6824 0.5331 -1.0010 -0.5236 Orbital 31 32 33 34 35 36 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0733 -0.0021 0.0604 0.1029 1.7314 0.3144 2 FE 2py -0.0217 0.0003 0.0101 0.0192 1.1792 0.2277 3 FE 2py 0.1147 -0.0037 0.0594 0.0991 -0.6819 -0.1509 4 FE 2py -0.4641 -0.0130 0.4142 -0.5835 0.0083 1.4520 5 FE 2py -0.2117 0.0181 -0.3407 -0.2801 0.7551 -3.7401 6 FE 3d2- -0.0370 -0.0005 -0.0008 0.0022 -0.0007 0.0015 7 FE 3d2- 0.1951 0.0047 -0.0468 -0.0288 0.0266 -0.0183 8 FE 3d2- 0.1004 -0.0680 1.2726 1.0364 -0.4260 1.0168 9 FE 3d1- -0.0120 -0.0001 0.0059 -0.0036 -0.0044 -0.0074 10 FE 3d1- 0.1022 0.0026 -0.0632 0.0417 0.0499 0.0215 11 FE 3d1- -0.6435 -0.0043 0.1190 0.1514 -0.1137 0.4224 12 FE 4f3- 0.0004 0.0371 0.0004 -0.0006 -0.0012 -0.0007 13 FE 4f2- 0.0182 0.0006 -0.0119 -0.0037 -0.0005 0.0073 14 FE 4f1- -0.0189 0.0001 0.0006 0.0029 -0.0032 0.0034 15 H2 1s -0.3033 0.0204 -0.6310 0.2496 -0.0302 -0.0561 16 H2 1s 1.2384 -0.1284 3.5990 -1.1891 -0.4909 1.4767 17 O1 2py 0.0108 -0.0084 -0.0165 -0.0117 -0.0049 0.0279 18 O1 2py -0.0884 -0.0160 0.0480 0.0630 0.0286 -0.1978 19 O1 2py 0.2812 0.4118 -0.2470 -0.4910 -0.1752 0.9857 20 O23 1s -0.0157 0.0213 -0.4199 -0.3310 0.1192 -0.2314 21 O23 1s -0.1926 0.0785 -1.7192 -0.8637 0.5042 -0.8529 22 O23 2px -0.0052 -0.0142 0.0008 0.0169 0.0331 -0.0284 23 O23 2px 0.0724 -0.0358 0.1510 -0.1608 -0.1324 0.2634 24 O23 2px 0.3547 0.5935 2.4180 0.1163 -0.4507 1.5371 25 O23 2py 0.0122 0.0105 -0.0313 0.0058 0.0476 0.0077 26 O23 2py -0.0504 0.0003 0.3663 -0.1513 -0.1723 0.0581 27 O23 2py 1.1769 -0.5321 3.5889 -0.7928 -1.1294 4.6361 28 N1 1s 1.2787 0.0529 -1.2069 -0.1372 0.0217 -0.2693 29 N1 2px 0.7027 1.0077 0.0545 0.1203 -0.0327 0.0519 30 N1 2px -0.9969 -1.7557 -0.3235 -0.4913 0.1583 -0.0326 31 N1 2py 0.1871 -0.5737 -0.1882 -0.7757 0.0754 -0.1037 32 N1 2py -0.0816 1.0131 0.1744 1.6922 -0.3261 1.1277 33 N1 2pz -0.4632 0.0059 -0.1858 0.7387 0.0355 -0.2118 34 N1 2pz 0.9772 -0.0099 0.3238 -1.5451 -0.1610 1.2095 35 N2 2py -0.5167 0.5888 -0.0749 -0.4850 0.0650 -0.0933 36 N2 2py 0.8260 -1.0468 0.2473 1.2574 -0.2977 0.5862 Molecular orbitals for symmetry species 3 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9969 1.9904 1.9894 1.9866 1.9855 1.9744 1.9728 1.0005 1.0005 0.9996 1 FE 1s -0.5925 -0.0293 -0.0721 0.0267 -0.1333 0.0246 -0.0987 0.0007 0.0071 -0.0004 2 FE 1s -1.0465 -0.0542 -0.1349 0.0510 -0.2587 0.0493 -0.1979 0.0016 0.0125 -0.0013 3 FE 1s -0.6849 -0.0444 -0.1109 0.0403 -0.2041 0.0429 -0.1714 0.0018 0.0315 0.0005 4 FE 1s -0.0335 -0.0366 -0.0944 0.0305 -0.1295 -0.1310 0.5136 -0.0108 -0.1694 0.0028 5 FE 1s -0.0381 0.1746 0.4444 -0.1409 0.6577 0.2108 -0.8637 0.0041 0.0926 -0.0065 6 FE 1s 0.0168 -0.0180 -0.0512 0.0200 -0.1099 -0.0043 0.0127 -0.0005 -0.0079 -0.0001 7 FE 2px 0.0002 -0.1181 0.0472 -0.0866 -0.0183 -0.0361 -0.0086 -0.0014 0.0000 0.0027 8 FE 2px 0.0015 -0.7799 0.3107 -0.5791 -0.1217 -0.2476 -0.0593 -0.0100 0.0003 0.0192 9 FE 2px 0.0007 -0.4026 0.1581 -0.3257 -0.0661 -0.1075 -0.0257 -0.0016 0.0002 -0.0091 10 FE 2px -0.0002 -0.0116 0.0035 -0.0330 -0.0058 0.2045 0.0542 0.0248 -0.0003 -0.0898 11 FE 2px 0.0013 -0.1898 0.1184 0.3734 0.0464 0.0061 0.0010 -0.0154 -0.0007 0.1016 12 FE 2pz -0.0025 0.0586 0.1186 0.0027 -0.0845 -0.0069 0.0230 0.0000 0.0006 0.0000 13 FE 2pz -0.0159 0.3880 0.7832 0.0188 -0.5649 -0.0472 0.1574 -0.0001 0.0037 -0.0001 14 FE 2pz -0.0008 0.1952 0.3862 0.0205 -0.3513 -0.0270 0.0932 -0.0004 -0.0078 -0.0001 15 FE 2pz -0.0666 0.1087 0.2993 -0.1074 0.5658 0.0905 -0.3484 0.0087 0.1481 -0.0003 16 FE 2pz -0.0402 0.0251 0.0759 -0.0324 0.1906 -0.0211 0.0936 0.0004 0.0063 0.0013 17 FE 3d0 0.0015 0.0064 0.0150 -0.0049 0.0135 0.0275 -0.1003 -0.0617 -1.2649 -0.0111 18 FE 3d0 0.0020 0.0019 0.0025 0.0010 -0.0121 0.0096 -0.0363 -0.0170 -0.3820 -0.0032 19 FE 3d0 0.0557 -0.0891 -0.2434 0.0875 -0.4569 -0.0652 0.2512 -0.0034 -0.0724 0.0008 20 FE 3d1+ -0.0002 -0.0355 0.0226 0.0898 0.0115 -0.0965 -0.0244 -0.5435 0.0355 -1.1511 21 FE 3d1+ 0.0013 -0.0457 0.0296 0.1003 0.0145 -0.0568 -0.0130 -0.1591 0.0107 -0.2977 22 FE 3d1+ 0.0011 -0.1817 0.1139 0.3704 0.0458 -0.0759 -0.0211 -0.0196 -0.0008 0.2009 23 FE 3d2+ 0.0001 0.0178 -0.0127 -0.0658 -0.0093 0.1321 0.0321 -1.1355 0.0496 0.5504 24 FE 3d2+ -0.0010 0.0270 -0.0185 -0.0711 -0.0111 0.0714 0.0166 -0.3080 0.0154 0.1297 25 FE 3d2+ 0.0002 -0.0203 0.0119 0.0293 0.0030 0.0545 0.0144 0.0240 -0.0005 -0.0178 26 FE 4f0 0.0002 -0.0008 -0.0008 0.0013 -0.0001 -0.0010 0.0036 0.0000 -0.0009 0.0002 27 FE 4f1+ 0.0001 -0.0014 0.0019 -0.0008 -0.0017 -0.0014 -0.0001 -0.0002 0.0000 -0.0002 28 FE 4f2+ -0.0001 0.0019 0.0001 -0.0004 0.0005 -0.0026 -0.0007 -0.0006 0.0001 0.0009 29 FE 4f3+ 0.0000 -0.0007 -0.0017 0.0001 0.0002 -0.0007 0.0033 0.0000 -0.0007 0.0000 30 O1 2pz -0.0192 -0.0591 -0.0037 -0.0394 0.0058 0.3648 0.4224 0.0534 -0.0535 -0.1022 31 O1 2pz -0.0149 -0.0654 0.0073 -0.0016 0.0091 0.3000 0.3457 0.0491 -0.0442 -0.0935 32 O1 2pz 0.0329 0.0206 -0.2128 -0.1217 -0.3058 0.0078 0.2154 0.0061 -0.0389 -0.0726 33 O23 2pz -0.0383 0.0257 -0.0719 0.0399 0.0413 -0.6014 0.5059 -0.0618 -0.1038 0.1019 34 O23 2pz -0.0303 0.0379 -0.0695 0.0012 0.0300 -0.4927 0.4122 -0.0553 -0.0842 0.0924 35 O23 2pz 0.0678 -0.2012 -0.2708 0.2875 -0.5436 -0.1569 0.3830 -0.0113 -0.0787 0.0744 36 N1 1s -0.0213 -0.0245 0.1007 0.0722 0.1390 0.0025 -0.0243 -0.0031 0.0076 0.0214 37 N1 2px 0.0467 0.0561 -0.2411 -0.1744 -0.3434 0.0019 0.0655 0.0008 -0.0153 -0.0639 38 N1 2px 0.0456 0.1694 -0.3131 -0.3836 -0.3691 -0.0450 0.0779 0.0217 -0.0244 -0.1508 39 N1 2py 0.0807 0.1086 -0.4240 -0.3165 -0.5959 -0.0223 0.1067 0.0224 -0.0277 -0.1031 40 N1 2py 0.0801 0.0882 -0.4158 -0.2843 -0.5930 -0.0065 0.1528 0.0217 -0.0425 -0.1329 41 N1 2pz 0.0651 0.0916 -0.3407 -0.2618 -0.4783 -0.0133 0.0745 0.0084 -0.0346 -0.0866 42 N1 2pz 0.0738 0.1113 -0.4005 -0.3210 -0.5454 -0.0098 0.1356 0.0211 -0.0257 -0.1482 43 N2 1s -0.0112 0.0633 0.0036 -0.1088 0.0516 0.0065 -0.0109 0.0035 0.0041 -0.0213 44 N2 2px -0.0493 0.3078 0.0142 -0.5414 0.2546 0.0284 -0.0576 0.0220 0.0169 -0.1211 45 N2 2px -0.0491 0.3503 -0.0089 -0.6212 0.2464 0.0360 -0.0791 0.0330 0.0260 -0.1910 46 N2 2pz 0.0344 -0.2194 -0.0054 0.3863 -0.1752 -0.0149 0.0352 -0.0107 -0.0185 0.0862 47 N2 2pz 0.0391 -0.2620 -0.0029 0.4645 -0.1963 -0.0389 0.0584 -0.0232 -0.0138 0.1485 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0227 0.0172 0.0098 0.0097 0.0066 0.0051 0.0049 0.0040 0.0036 0.0034 1 FE 1s 0.2151 -0.0008 0.0510 -0.1340 0.0037 0.3704 0.0776 -0.1068 -0.0258 0.1081 2 FE 1s 0.5887 -0.0027 0.1632 -0.4083 0.0125 1.2954 0.2733 -0.4324 -0.0883 0.3981 3 FE 1s 0.1654 0.0014 -0.0146 -0.0251 -0.0008 -0.4071 -0.0923 0.3457 0.0052 -0.1353 4 FE 1s -2.0408 -0.0018 -0.5741 1.6218 -0.0648 -3.9164 -0.7891 0.4410 0.6169 -1.9362 5 FE 1s 3.6176 -0.0123 1.4904 -5.1064 -0.1780 -4.4117 -0.9398 -3.1483 -1.7773 6.2254 6 FE 1s 0.0626 -0.0007 0.0541 -0.2188 -0.0209 -0.6001 -0.1236 -0.1895 -0.0326 0.1267 7 FE 2px 0.0000 -0.0453 -0.0173 -0.0044 0.0558 0.0222 -0.1101 0.0024 0.0446 0.0150 8 FE 2px 0.0003 -0.3763 -0.1501 -0.0373 0.5189 0.2138 -1.0675 0.0248 0.4586 0.1569 9 FE 2px -0.0006 0.1228 0.1043 0.0210 -0.4119 -0.2049 1.0180 -0.0321 -0.5049 -0.1761 10 FE 2px -0.0003 0.9821 0.6561 0.2011 -1.0061 -0.2887 1.3592 -0.0085 -1.2449 -0.3469 11 FE 2px -0.0023 -0.0250 -0.3120 -0.0888 -0.2918 -0.1006 0.5582 0.0078 0.3025 0.1069 12 FE 2pz -0.0028 0.0003 0.0214 -0.0773 -0.0043 -0.0928 -0.0194 -0.0584 -0.0004 0.0189 13 FE 2pz -0.0262 0.0029 0.1869 -0.6738 -0.0404 -0.8937 -0.1864 -0.5927 -0.0053 0.2007 14 FE 2pz -0.0494 -0.0033 -0.1289 0.4612 0.0343 0.7923 0.1624 0.5343 0.0142 -0.2361 15 FE 2pz 0.5281 0.0016 -0.3190 1.3005 0.1110 3.3138 0.7038 1.3714 0.3276 -1.2582 16 FE 2pz -0.6204 0.0023 -0.3202 1.1321 0.0562 1.4520 0.3050 0.7947 0.2957 -1.0504 17 FE 3d0 -0.1437 0.0010 0.1027 -0.3580 0.0127 0.0852 0.0244 0.7261 -0.0580 0.1103 18 FE 3d0 0.0649 -0.0017 -0.1633 0.5603 -0.0339 -0.3398 -0.0888 -1.8205 0.1443 -0.2684 19 FE 3d0 -0.6294 0.0012 -0.1186 0.3343 -0.0340 -0.9758 -0.1986 -0.1215 0.0728 -0.2404 20 FE 3d1+ -0.0034 -0.0066 -0.6092 -0.1685 -0.5068 0.0482 -0.1276 0.0024 -0.1339 -0.0285 21 FE 3d1+ 0.0084 0.0479 1.4226 0.3971 1.0688 -0.0471 -0.0185 -0.0055 0.2465 0.0444 22 FE 3d1+ -0.0015 -0.3923 -0.5244 -0.1618 0.3446 0.0231 -0.1131 -0.0079 0.2439 0.0908 23 FE 3d2+ 0.0028 -0.1440 0.4595 0.1417 -0.5446 0.0693 -0.3194 0.0204 0.1165 0.0312 24 FE 3d2+ -0.0058 0.0944 -1.0288 -0.3110 0.8986 -0.1714 0.8384 -0.0399 -0.2136 -0.0541 25 FE 3d2+ 0.0020 0.2121 0.0493 0.0068 0.0405 -0.0315 0.1439 -0.0001 -0.0710 -0.0106 26 FE 4f0 -0.0063 0.0001 0.0022 -0.0026 -0.0019 -0.0098 -0.0043 -0.1257 0.0185 -0.0277 27 FE 4f1+ 0.0000 -0.0069 -0.0023 0.0044 0.0037 0.0004 0.0482 0.0083 0.0107 -0.0014 28 FE 4f2+ 0.0002 -0.0026 0.0033 0.0061 -0.0017 0.0004 0.0100 0.0254 -0.0252 -0.0012 29 FE 4f3+ -0.0042 0.0013 0.0035 -0.0083 -0.0019 0.0284 0.0099 -0.0649 0.0105 -0.0205 30 O1 2pz 0.4394 -0.6903 0.0612 0.2086 -0.0229 -0.2611 0.2623 0.2035 -0.0368 0.0082 31 O1 2pz -0.1406 0.3897 0.1934 -0.1553 0.1510 0.5823 -0.5491 -0.3514 0.1935 0.0510 32 O1 2pz -0.5417 0.1398 0.0294 0.3952 0.2941 0.5358 -0.6755 0.0722 0.4135 -0.5576 33 O23 2pz 0.8850 0.6873 -0.2358 0.3164 0.0282 -0.3327 -0.3709 0.4100 0.0081 0.0443 34 O23 2pz -0.2962 -0.3921 0.0113 -0.4175 -0.1509 0.7925 0.8161 -0.7163 -0.1759 -0.0535 35 O23 2pz -1.0874 -0.1317 -0.3371 0.6678 -0.2733 0.6062 0.9047 0.1160 0.1108 -1.2712 36 N1 1s 0.0882 -0.0318 0.0330 -0.1483 0.0346 -0.0096 -0.0893 -0.0187 -0.1089 -0.3244 37 N1 2px -0.1916 0.1115 -0.0026 0.2778 0.0089 -0.0173 0.1754 0.0626 0.1931 0.4959 38 N1 2px -0.2373 0.0132 0.3492 0.4108 0.0103 0.0147 -0.1649 0.1765 -0.2518 -1.1078 39 N1 2py -0.3318 0.0991 -0.0217 0.4793 -0.1644 -0.0105 0.2252 0.1109 0.3153 0.8532 40 N1 2py -0.4111 0.1714 0.3111 0.6203 0.1214 0.0174 -0.2337 0.3021 -0.3940 -1.8829 41 N1 2pz -0.2441 0.0897 -0.0389 0.4678 -0.0560 -0.0354 0.2220 -0.0336 0.2548 0.7143 42 N1 2pz -0.3226 0.1654 0.4276 0.3802 0.0028 0.1708 -0.1155 0.1595 -0.3792 -1.5878 43 N2 1s 0.0436 0.0310 0.0239 -0.0703 -0.0398 -0.0253 0.0796 0.0009 0.2274 -0.0755 44 N2 2px 0.1902 0.1383 0.1824 -0.2193 -0.1567 -0.0604 0.2637 -0.0247 0.7373 -0.2193 45 N2 2px 0.2446 0.1570 0.7218 -0.1083 0.1029 0.0311 -0.2854 -0.2212 -1.2967 0.6250 46 N2 2pz -0.1212 -0.0875 -0.1366 0.1960 0.0661 0.0412 -0.2142 -0.0413 -0.5167 0.1652 47 N2 2pz -0.1660 -0.1656 -0.5467 -0.0270 0.0084 0.0726 0.1633 0.1132 0.9766 -0.4360 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0023 0.0021 0.0021 0.0019 0.0018 0.0017 0.0010 0.0006 0.0005 0.0005 1 FE 1s -0.0474 0.1688 0.3094 0.0446 -0.2859 -0.0349 0.6985 -0.0033 0.0245 0.0096 2 FE 1s -0.2018 0.7224 1.3229 0.1841 -1.2788 -0.1536 3.5018 -0.0191 0.1084 0.0461 3 FE 1s 0.1764 -0.6298 -1.1381 -0.1272 1.2852 0.1473 -4.4040 0.0298 0.0324 -0.0227 4 FE 1s 0.0957 -0.1966 -0.2495 -0.1379 -0.9523 -0.0671 7.6452 -0.0533 0.9185 0.2628 5 FE 1s 0.7529 -3.0301 -5.8681 -1.4562 1.9350 0.4164 9.7652 -0.0878 -1.9226 -0.3330 6 FE 1s 0.0862 -0.2669 -0.4485 -0.0905 0.0593 0.0229 1.1449 -0.0052 0.7425 0.1797 7 FE 2px -0.0204 -0.0124 -0.0056 0.0102 0.0005 -0.0892 -0.0007 -0.0094 0.0008 -0.0024 8 FE 2px -0.2050 -0.1326 -0.0756 0.1242 0.0082 -1.1513 -0.0030 -0.1192 0.0429 -0.1448 9 FE 2px 0.3065 0.2030 0.1055 -0.1755 -0.0120 1.6689 0.0033 0.3229 -0.0768 0.2625 10 FE 2px -0.7946 -0.5697 -0.1441 0.3414 0.0140 -3.4101 0.0033 -2.8399 0.3093 -1.0341 11 FE 2px -0.0423 -0.0711 -0.0058 -0.0084 0.0159 -0.4628 0.0245 0.0989 0.1412 -0.4516 12 FE 2pz -0.0123 0.0436 0.0786 0.0192 -0.0281 -0.0060 -0.0358 -0.0001 0.0008 0.0000 13 FE 2pz -0.1527 0.5263 0.9206 0.2259 -0.3524 -0.0686 -0.5917 0.0019 -0.0460 -0.0165 14 FE 2pz 0.1952 -0.7234 -1.3119 -0.3358 0.4896 0.0926 1.1227 -0.0074 0.0136 0.0143 15 FE 2pz -0.3856 1.7440 3.5743 1.0423 -0.8664 -0.2029 -7.2106 0.0853 0.8273 0.1118 16 FE 2pz -0.2184 0.8189 1.5328 0.3743 -0.3773 -0.0895 -3.0752 0.0202 -0.4227 -0.1313 17 FE 3d0 0.0357 0.0159 0.1467 0.0688 -0.1039 -0.0054 -0.2046 0.0045 0.1980 0.0420 18 FE 3d0 -0.0836 -0.1237 -0.5835 -0.2537 0.3205 0.0238 1.0616 -0.0194 -0.8138 -0.1719 19 FE 3d0 0.1568 -0.3995 -0.5823 -0.1067 -0.1178 0.0164 1.5509 0.0082 2.5090 0.5876 20 FE 3d1+ -0.0177 -0.0051 -0.0111 0.0205 -0.0036 -0.1345 -0.0031 -0.0329 -0.0415 0.1779 21 FE 3d1+ 0.0983 0.0528 0.0422 -0.0746 0.0062 0.6009 0.0155 0.2219 0.1671 -0.7112 22 FE 3d1+ 0.3267 0.2014 -0.0244 -0.0911 0.0092 0.2225 -0.0236 2.5934 -0.7870 3.4262 23 FE 3d2+ 0.0215 0.0230 -0.0033 -0.0013 -0.0014 0.1208 0.0012 -0.0114 -0.0337 0.1683 24 FE 3d2+ -0.0833 -0.0841 0.0032 0.0120 0.0069 -0.4662 -0.0072 -0.0405 0.1214 -0.6281 25 FE 3d2+ -0.0853 -0.0318 -0.0244 0.0557 -0.0139 -0.1109 -0.0015 -0.8361 -0.4918 2.5097 26 FE 4f0 0.4493 -0.6517 -0.2189 0.1541 -1.1150 0.0212 -0.1982 0.0016 -0.0586 -0.0156 27 FE 4f1+ 0.5497 0.9530 -0.6430 0.5767 -0.1315 -0.1216 -0.0071 -0.0754 0.0081 -0.0436 28 FE 4f2+ -1.0601 -0.0806 -0.3595 0.7751 -0.1988 0.2661 -0.0070 0.1535 -0.0009 -0.0139 29 FE 4f3+ 0.5137 -0.5159 0.4267 0.9753 0.5513 0.0421 0.1200 0.0051 -0.0913 -0.0208 30 O1 2pz -0.0510 -0.0120 0.0732 0.0344 -0.0512 -0.1276 -0.0065 -0.3245 -0.2074 0.0119 31 O1 2pz 0.2035 0.1032 -0.0655 -0.0865 0.1248 0.6272 -0.3483 1.1212 0.5833 0.0392 32 O1 2pz -0.0122 0.2429 0.2822 0.0145 -0.1412 0.8636 -0.6967 -0.5181 0.3530 -0.6204 33 O23 2pz 0.0590 0.0938 0.1461 0.0245 -0.1033 0.1147 0.0082 0.3170 -0.3643 -0.1360 34 O23 2pz -0.2136 -0.2116 -0.1913 0.0647 0.2438 -0.5990 -0.7563 -1.0891 1.0812 0.3150 35 O23 2pz -0.1506 0.2341 0.4779 0.0612 -0.2229 -0.9539 -1.3141 0.5290 0.4648 0.8129 36 N1 1s 0.0026 -0.0097 -0.0336 -0.0141 0.0060 0.0299 0.0625 0.0018 0.0008 0.0110 37 N1 2px -0.0329 0.0137 0.0798 0.0377 -0.0471 -0.1538 -0.0199 -0.6100 -0.3477 0.3627 38 N1 2px -0.0585 0.1512 0.3453 0.0902 -0.2039 0.0316 0.0227 -0.6763 0.6564 -0.9275 39 N1 2py -0.0155 0.0502 0.1458 0.0399 -0.0799 -0.1164 -0.0241 0.3350 -0.3696 -0.5706 40 N1 2py -0.0909 0.2598 0.5672 0.1620 -0.3574 -0.2355 0.0108 -0.1889 0.5560 0.9217 41 N1 2pz -0.0218 0.0599 0.1485 0.0455 -0.0650 -0.1127 -0.1190 0.3509 0.4369 0.4565 42 N1 2pz -0.1803 0.2390 0.4393 0.1157 -0.1771 -0.3164 -0.0830 -0.3789 -0.1756 -0.5370 43 N2 1s -0.0034 -0.0122 -0.0227 -0.0071 0.0055 -0.0346 0.0301 -0.0001 0.0047 -0.0075 44 N2 2px -0.0260 -0.0657 -0.1034 -0.0185 0.0575 -0.1759 0.0112 -0.0122 0.3081 -0.1337 45 N2 2px 0.0057 -0.1757 -0.3307 -0.0570 0.1941 -0.0810 -0.0103 -0.5263 -0.4316 0.0520 46 N2 2pz 0.0058 0.0525 0.0880 0.0223 -0.0409 0.1058 -0.0587 -0.3495 0.3376 -0.2869 47 N2 2pz 0.0262 0.1826 0.2392 -0.0123 -0.0799 0.2373 -0.0429 0.3749 -0.2399 0.4423 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 1 FE 1s -0.0127 0.0008 -0.0826 -0.0067 0.1334 -0.0024 0.0003 -0.0136 0.0004 -0.0087 2 FE 1s -0.0701 0.0055 -0.5363 -0.0445 0.9775 0.0142 -0.0133 0.2518 -0.0039 0.0547 3 FE 1s 0.0911 -0.0160 0.9917 0.0672 -1.4704 0.1135 0.0211 -0.4851 0.0076 -0.1290 4 FE 1s -0.2002 0.0038 -1.7060 -0.1543 4.2155 -1.9188 -0.0319 1.5056 0.0252 -0.9987 5 FE 1s 0.5425 0.0896 5.7998 1.3445 -36.9629 -1.2826 0.4885 -12.3284 -0.0188 3.2538 6 FE 1s -0.0047 0.0072 -0.1572 0.0634 -1.5501 -1.5662 0.0492 -0.5554 0.0013 0.4766 7 FE 2px -0.0104 -0.0009 0.0011 -0.0163 -0.0004 0.0004 -0.0180 0.0001 0.0554 0.0018 8 FE 2px 0.3661 -0.0797 -0.0086 0.2026 0.0115 0.0042 0.0234 0.0008 0.0055 -0.0015 9 FE 2px -0.6841 0.2038 0.0202 -0.4729 -0.0239 -0.0091 -0.0907 -0.0018 0.0584 0.0064 10 FE 2px 3.0760 -1.2894 -0.1161 2.8108 0.1312 0.0560 0.9483 0.0180 -0.3588 -0.0352 11 FE 2px 1.7383 0.1990 -0.0446 0.9138 0.0315 -0.0162 -0.6078 -0.0199 -0.6845 -0.0151 12 FE 2pz 0.0010 0.0000 -0.0058 0.0017 -0.0403 -0.0603 0.0038 -0.0207 -0.0015 0.0874 13 FE 2pz 0.0055 -0.0058 0.1287 -0.0046 0.1943 0.1665 -0.0007 -0.0198 -0.0004 0.0155 14 FE 2pz -0.0101 0.0134 -0.3474 0.0100 -0.4063 -0.4587 0.0063 0.0344 -0.0015 0.0763 15 FE 2pz 0.0694 -0.0968 3.1938 -0.0408 1.5558 5.5615 -0.0902 -0.3235 -0.0305 0.5300 16 FE 2pz -0.0935 -0.0343 -0.5526 -0.3140 8.3472 2.6907 -0.1317 2.4729 0.0085 -1.1478 17 FE 3d0 -0.0024 -0.0029 0.0230 -0.0009 0.0539 -0.0966 0.0011 -0.0175 0.0006 -0.0094 18 FE 3d0 0.0058 0.0176 -0.2760 0.0034 -0.3371 0.4241 -0.0048 0.0689 -0.0049 0.1230 19 FE 3d0 -0.1310 -0.0459 -0.8651 -0.1148 4.8928 -7.5736 0.0668 1.5571 0.1327 -3.8649 20 FE 3d1+ -0.0751 0.0311 0.0018 0.0539 0.0002 0.0007 -0.0239 -0.0007 -0.0097 -0.0006 21 FE 3d1+ 0.3910 -0.1291 -0.0061 -0.3741 -0.0051 -0.0026 0.1189 0.0033 0.1273 0.0060 22 FE 3d1+ -1.5498 3.6104 0.1185 0.4851 0.0217 -0.0019 -1.1130 -0.0189 -1.7778 -0.0428 23 FE 3d2+ 0.1135 0.0833 -0.0001 0.0655 0.0048 0.0025 0.0186 0.0009 0.0016 0.0002 24 FE 3d2+ -0.5139 -0.4509 -0.0012 -0.3219 -0.0234 -0.0104 -0.0958 -0.0039 0.0298 -0.0003 25 FE 3d2+ 1.4110 2.2748 -0.0074 3.6155 0.1556 0.0464 0.4151 0.0098 -2.5326 -0.0780 26 FE 4f0 0.0034 0.0015 -0.0216 -0.0017 0.0022 0.0452 0.0004 -0.0036 0.0006 0.0059 27 FE 4f1+ 0.0066 -0.0307 -0.0009 0.0254 -0.0001 0.0007 0.0153 -0.0002 -0.0175 -0.0006 28 FE 4f2+ 0.0178 0.0559 -0.0001 -0.0594 -0.0019 -0.0024 -0.0181 -0.0001 -0.0116 0.0007 29 FE 4f3+ -0.0005 0.0044 -0.0632 -0.0012 -0.0047 -0.0226 0.0000 0.0014 -0.0009 -0.0145 30 O1 2pz -0.1975 -0.1406 -0.2017 0.1619 0.0727 -0.0425 0.0232 0.0208 -0.0370 0.0218 31 O1 2pz 0.4600 0.5633 0.7771 -0.7102 -0.3147 0.1613 -0.1272 -0.1407 0.2147 -0.1825 32 O1 2pz -2.5372 -1.7817 -1.6767 -1.3417 4.1911 -2.6046 -0.0990 1.5049 0.6779 -0.7252 33 O23 2pz 0.2012 0.1609 -0.3928 -0.1780 0.1404 -0.0867 -0.0239 0.0410 0.0347 0.0489 34 O23 2pz -0.4469 -0.6369 1.4960 0.7747 -0.5911 0.3373 0.1369 -0.2778 -0.1947 -0.4019 35 O23 2pz 2.3318 1.8281 -3.3608 0.8951 8.6435 -5.1209 0.0454 3.0239 -0.6159 -1.4718 36 N1 1s -0.0524 0.0454 0.0170 -0.0593 -0.3845 -0.2103 1.1362 1.6125 0.0339 0.1191 37 N1 2px 0.2263 0.4095 0.3861 -1.1385 -0.0367 -0.0984 -0.1264 0.0965 -0.8754 0.2098 38 N1 2px 0.6849 -0.7726 0.1555 -1.6323 1.0893 -0.6215 0.4918 0.2010 2.7056 -0.7863 39 N1 2py -0.3219 0.3269 0.6129 0.6252 0.0177 -0.1351 0.1316 0.1823 0.7057 0.4580 40 N1 2py -0.1109 0.9554 0.2792 1.4941 2.0061 -1.0824 0.0005 0.3146 -2.0747 -1.6341 41 N1 2pz 0.0946 -0.5626 -0.7774 -0.0275 -0.4235 0.4366 0.2260 0.2027 -0.3164 -0.8304 42 N1 2pz 0.1615 -1.1310 -1.2293 -0.2521 0.2392 1.3884 -0.0656 0.0466 0.8909 2.9935 43 N2 1s 0.0597 -0.0421 0.0004 0.0803 -0.1991 -0.1244 -1.1760 0.7735 -0.0413 0.0473 44 N2 2px -0.2041 0.5152 -0.3334 -0.0494 -0.0018 0.0745 0.0594 -0.1035 0.1979 -0.2521 45 N2 2px 0.3090 0.4927 -0.1516 0.5646 -1.0906 0.6546 0.2425 -0.1729 -0.5288 0.8995 46 N2 2pz -0.1268 0.5962 -0.3577 0.0193 -0.2097 0.2066 -0.2229 0.0929 0.3574 -0.4161 47 N2 2pz -0.1812 1.1994 -0.5671 0.1977 0.1376 0.6989 -0.0054 0.0282 -1.0427 1.4866 Orbital 41 42 43 44 45 46 47 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 1s 0.0021 0.0247 -0.0256 -0.0071 2.4350 -0.1164 0.1146 2 FE 1s -0.0022 0.0532 -0.0559 -0.0068 2.5245 -0.1378 0.1519 3 FE 1s 0.0055 -0.0829 0.0875 0.0048 -1.6166 0.1230 -0.1416 4 FE 1s 0.0185 0.2574 -0.2789 0.0005 1.5729 0.5760 0.8955 5 FE 1s 0.0846 2.1395 -2.2603 -0.2110 -2.5301 -14.7588 -15.3209 6 FE 1s 0.0123 0.1903 -0.2060 -0.0124 0.3709 -1.0734 -10.0441 7 FE 2px 0.1851 1.2784 1.1935 0.1634 -0.0001 0.0007 -0.0005 8 FE 2px 0.0535 0.8850 0.8261 0.1227 0.0001 0.0007 -0.0005 9 FE 2px 0.1128 -0.5418 -0.5055 -0.0944 -0.0002 -0.0009 0.0004 10 FE 2px -0.9423 0.6593 0.6083 0.4118 0.0017 0.0027 0.0000 11 FE 2px -0.3420 -0.1416 -0.2286 5.9358 0.0165 -0.0158 0.0035 12 FE 2pz -0.0033 -1.2033 1.2867 0.0206 0.0148 0.0494 0.0134 13 FE 2pz -0.0033 -0.8299 0.8874 0.0157 -0.0043 0.0417 0.0124 14 FE 2pz 0.0037 0.5087 -0.5436 -0.0129 0.0486 -0.0459 -0.0177 15 FE 2pz -0.0565 -0.9376 1.0008 0.0520 -0.7452 0.1831 0.2385 16 FE 2pz -0.0223 -0.6054 0.6371 0.0689 0.4093 7.3812 8.4441 17 FE 3d0 0.0004 -0.0049 0.0051 0.0004 -0.0186 -0.0006 -0.0038 18 FE 3d0 -0.0032 0.0547 -0.0575 -0.0030 0.1095 0.0021 0.0172 19 FE 3d0 0.1057 0.1571 -0.1817 -0.0012 0.5501 0.0154 0.3644 20 FE 3d1+ -0.0035 0.0031 0.0031 -0.0055 0.0000 0.0000 0.0000 21 FE 3d1+ 0.0233 -0.0187 -0.0180 0.0042 -0.0001 -0.0007 0.0001 22 FE 3d1+ 1.5605 -0.2510 -0.2060 -1.2811 -0.0034 0.0053 -0.0034 23 FE 3d2+ 0.0128 0.0008 0.0009 -0.0061 0.0000 0.0000 0.0000 24 FE 3d2+ -0.0960 -0.0032 -0.0039 0.0345 0.0001 0.0002 -0.0001 25 FE 3d2+ 0.4178 0.1326 0.1104 1.0693 0.0033 -0.0014 -0.0008 26 FE 4f0 0.0001 -0.0046 0.0053 0.0003 -0.0051 0.0021 0.0000 27 FE 4f1+ 0.0060 0.0042 0.0052 -0.0037 -0.0001 0.0002 0.0000 28 FE 4f2+ 0.0060 -0.0056 -0.0042 0.0117 0.0000 -0.0001 -0.0001 29 FE 4f3+ 0.0004 0.0030 -0.0026 0.0001 0.0036 0.0036 0.0023 30 O1 2pz -0.0411 0.0000 0.0072 -0.0031 0.0074 -0.0079 0.0012 31 O1 2pz 0.3026 -0.0926 -0.0543 0.0310 -0.0919 0.0616 -0.0057 32 O1 2pz -0.9176 -0.1142 0.0758 -1.4457 0.3136 0.1860 0.5633 33 O23 2pz 0.0395 -0.0105 0.0048 0.0023 0.0146 -0.0162 0.0024 34 O23 2pz -0.2907 0.0426 0.1036 -0.0241 -0.1830 0.1258 -0.0117 35 O23 2pz 0.9579 -0.1320 0.1809 1.4683 0.6367 0.3607 1.1293 36 N1 1s -0.1915 0.0387 -0.0385 0.2832 0.0550 0.2774 0.0375 37 N1 2px -0.7230 0.0575 0.0516 0.1173 0.0067 0.0352 -0.0255 38 N1 2px 1.4284 -0.2227 -0.0676 -0.6711 0.0770 -0.1705 0.1503 39 N1 2py -0.0687 -0.0007 -0.0021 0.0516 0.0095 0.0589 -0.0413 40 N1 2py 0.2786 -0.0270 0.2106 -0.3735 0.1405 -0.2876 0.2516 41 N1 2pz 0.4869 -0.0619 0.0132 0.0808 0.0023 0.1481 0.0499 42 N1 2pz -1.3393 0.1825 0.1282 -0.5471 0.0819 -1.0231 -0.4715 43 N2 1s 0.1845 0.0117 -0.0151 -0.2833 0.0273 0.1428 0.0164 44 N2 2px -0.4086 0.0276 0.0227 0.1057 -0.0050 -0.0338 0.0244 45 N2 2px 0.9061 0.0656 -0.0559 -0.6782 -0.0839 0.1682 -0.1473 46 N2 2pz -0.4683 0.0062 0.0425 -0.0747 0.0016 0.0760 0.0246 47 N2 2pz 1.2372 -0.1376 -0.1585 0.5331 0.0414 -0.5174 -0.2354 Molecular orbitals for symmetry species 4 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9896 1.9852 1.9715 1.0005 1.0005 0.0173 0.0072 0.0066 0.0047 0.0035 1 FE 2py 0.1286 -0.0894 0.0300 0.0011 -0.0021 0.0451 -0.0541 0.0165 -0.1113 -0.0536 2 FE 2py 0.8486 -0.5991 0.2066 0.0084 -0.0151 0.3739 -0.4930 0.1564 -1.0854 -0.5542 3 FE 2py 0.4385 -0.3319 0.0805 0.0002 0.0100 -0.1195 0.3787 -0.1107 1.0363 0.6181 4 FE 2py 0.0246 0.0036 -0.2144 -0.0274 0.0807 -0.9866 1.3159 -0.1587 1.2975 1.2325 5 FE 2py 0.2078 0.3814 0.0645 0.0210 -0.0951 0.0180 -0.0483 -0.2896 0.6413 -0.3144 6 FE 3d2- 0.0107 0.0394 0.1119 -1.1808 0.4687 -0.1442 -0.6538 0.2712 0.3429 0.1262 7 FE 3d2- 0.0263 0.0611 0.0765 -0.3120 0.1051 0.1003 1.2840 -0.3758 -0.9304 -0.2309 8 FE 3d2- -0.0252 -0.0397 0.0492 0.0255 -0.0152 0.2135 -0.0384 -0.0737 -0.1339 -0.0720 9 FE 3d1- 0.0263 0.0660 0.1063 0.4570 1.1939 0.0029 -0.2548 -0.7655 0.0392 0.1436 10 FE 3d1- 0.0459 0.0934 0.0786 0.1333 0.3031 -0.0411 0.6200 1.6372 -0.3947 -0.2602 11 FE 3d1- 0.1944 0.3637 0.1496 0.0296 -0.1905 0.3915 -0.6051 0.0126 -0.0711 -0.2719 12 FE 4f3- -0.0017 0.0019 -0.0001 0.0001 -0.0002 0.0034 -0.0067 0.0012 -0.0169 -0.0111 13 FE 4f2- 0.0030 -0.0003 -0.0024 -0.0006 0.0006 -0.0045 -0.0021 0.0002 -0.0037 -0.0074 14 FE 4f1- -0.0001 0.0001 0.0008 0.0002 -0.0001 0.0090 -0.0037 0.0094 0.0172 -0.0114 15 O23 2pz -0.1323 -0.0562 0.7935 0.0905 -0.1580 -1.1941 -0.2574 -0.1782 -0.4858 -0.0486 16 O23 2pz -0.1404 -0.1008 0.6412 0.0843 -0.1462 0.6763 0.0882 -0.1100 1.1789 0.3321 17 O23 2pz 0.1486 0.2976 0.1570 0.0179 -0.1197 0.2251 0.2488 -0.2334 1.3447 0.4248 18 N1 1s 0.0950 0.1693 0.0385 0.0075 -0.0339 0.0550 -0.0539 0.0282 -0.1602 0.3431 19 N1 2px -0.2357 -0.4274 -0.0865 -0.0285 0.0953 -0.0992 0.2053 -0.0506 0.2239 -0.5495 20 N1 2px -0.2136 -0.3907 -0.1056 -0.0303 0.1233 -0.1670 0.3315 0.3176 -0.3583 0.8878 21 N1 2py -0.4001 -0.7289 -0.1625 -0.0379 0.1698 -0.2256 0.3137 0.0112 0.4199 -0.9639 22 N1 2py -0.5010 -0.9064 -0.1846 -0.0666 0.2835 -0.2047 0.7357 0.5819 -0.6755 1.5842 23 N1 2pz -0.3342 -0.6065 -0.1251 -0.0250 0.1394 -0.1556 0.2249 0.0575 0.3737 -0.7743 24 N1 2pz -0.3977 -0.7261 -0.1790 -0.0521 0.2388 -0.2787 0.7435 0.4342 -0.4506 1.3785 25 N2 2py 0.0040 0.0054 -0.0063 0.0056 0.0024 -0.0269 -0.0203 0.0489 0.0163 -0.0063 26 N2 2py -0.0660 -0.1153 -0.0006 -0.0072 0.0349 0.0431 0.0821 0.0138 -0.0288 0.0239 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.0021 0.0019 0.0019 0.0017 0.0006 0.0005 0.0005 0.0004 0.0003 0.0002 1 FE 2py -0.0194 0.0173 0.0004 0.0874 0.0095 0.0031 0.0002 0.0121 -0.0024 -0.0161 2 FE 2py -0.2021 0.1984 0.0004 1.1391 0.1265 0.1220 -0.0024 -0.3580 -0.0563 0.2120 3 FE 2py 0.3021 -0.2940 -0.0072 -1.6586 -0.3308 -0.2260 0.0022 0.6740 0.1559 -0.4907 4 FE 2py -0.7929 0.7452 0.1013 3.4849 2.8463 0.9233 0.0175 -3.0353 -1.0572 2.9072 5 FE 2py -0.0424 0.0516 0.0495 0.4796 -0.0509 0.3310 -0.0132 -1.7520 0.3238 0.9361 6 FE 3d2- -0.0207 0.0237 0.0107 0.1407 -0.0250 0.1756 -0.0042 0.1007 -0.0841 -0.0670 7 FE 3d2- 0.0770 -0.0885 -0.0356 -0.5099 0.0078 -0.6750 0.0143 -0.4515 0.4638 0.3208 8 FE 3d2- 0.0887 -0.0533 0.0162 -0.1322 -0.9210 2.6994 -0.0963 1.0116 -2.3623 -3.5634 9 FE 3d1- -0.0293 0.0133 -0.0095 0.1674 0.0213 -0.1799 0.0057 0.0999 0.0267 0.0466 10 FE 3d1- 0.1242 -0.0766 0.0212 -0.6737 -0.1877 0.7063 -0.0253 -0.4828 -0.1057 -0.3509 11 FE 3d1- 0.2628 -0.3414 -0.0740 -0.2454 -2.5534 -3.5273 0.0667 1.9117 3.4801 0.3180 12 FE 4f3- -0.7861 -0.8280 0.8315 -0.0181 0.0065 -0.0001 0.0499 0.0017 -0.0045 0.0004 13 FE 4f2- 1.1410 -0.5934 0.4918 0.2772 0.1509 -0.0028 0.0053 0.0190 -0.0576 0.0608 14 FE 4f1- -0.0941 -0.9482 -1.0308 0.1365 0.0789 0.0511 -0.0003 -0.0123 -0.0299 0.0285 15 O23 2pz 0.0739 -0.0844 -0.0188 -0.2102 -0.5399 0.0531 -0.0133 -0.3557 0.2730 -0.2961 16 O23 2pz -0.3237 0.3236 0.0408 1.1015 1.8547 -0.0303 0.0419 0.8338 -1.0447 1.2922 17 O23 2pz -0.1274 0.0778 0.0681 1.6189 -0.7479 -1.5977 0.0143 -3.9848 3.3655 2.0214 18 N1 1s 0.0010 0.0000 -0.0010 -0.0459 0.0031 -0.0108 0.0005 0.1269 0.0526 -0.1223 19 N1 2px -0.0060 0.0023 0.0098 0.0933 -0.3457 0.4636 -0.9876 0.3313 0.3586 0.6105 20 N1 2px -0.0759 -0.0143 0.0374 0.1792 0.2242 -0.8072 -0.9167 0.2246 0.9934 1.5187 21 N1 2py -0.0307 0.0347 0.0070 0.2509 0.2179 0.1382 0.5657 0.2120 0.7916 -0.4701 22 N1 2py -0.0543 0.0820 -0.0180 0.1519 0.9383 0.1322 0.5588 -0.5754 0.4053 0.1959 23 N1 2pz -0.0074 0.0054 0.0044 0.1572 -0.5949 -0.6137 0.0028 -0.2314 -1.0141 -0.0140 24 N1 2pz -0.1566 0.1368 -0.0081 0.4681 0.6315 0.8795 -0.0211 -0.4524 -2.0147 -0.3038 25 N2 2py -0.0124 0.0096 0.0013 0.0450 0.4287 -0.3677 -0.5612 -0.1649 0.0904 -0.7463 26 N2 2py -0.0199 -0.0128 0.0252 -0.0789 0.2964 0.7326 -0.5822 -0.4698 -0.6599 -1.2052 Orbital 21 22 23 24 25 26 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE 2py 0.0002 -0.0212 0.0522 -0.1906 1.7488 0.1587 2 FE 2py -0.0004 0.0256 0.0049 -0.0560 1.2116 0.1182 3 FE 2py 0.0012 -0.0989 0.0551 -0.1129 -0.7427 -0.0904 4 FE 2py -0.0071 0.9855 -0.3209 0.9443 0.9039 0.3999 5 FE 2py -0.0096 -0.5887 -0.6998 0.3743 -0.2398 5.9330 6 FE 3d2- 0.0000 -0.0196 -0.0008 0.0121 -0.0016 0.0083 7 FE 3d2- 0.0003 0.1016 -0.0317 -0.0935 0.0060 -0.0396 8 FE 3d2- 0.0163 -0.5172 2.5354 0.3618 -0.1778 -1.0662 9 FE 3d1- -0.0001 -0.0249 -0.0101 0.0035 0.0038 -0.0023 10 FE 3d1- 0.0006 0.1196 0.1319 -0.0274 -0.0249 -0.0024 11 FE 3d1- -0.0057 -1.0599 -1.8526 -1.5036 -0.3306 -1.2676 12 FE 4f3- -0.0431 0.0007 0.0016 0.0021 -0.0010 -0.0018 13 FE 4f2- -0.0003 0.0170 0.0119 0.0066 0.0073 -0.0119 14 FE 4f1- -0.0003 0.0165 -0.0176 -0.0042 0.0051 -0.0039 15 O23 2pz 0.0006 -0.0368 0.0613 -0.0718 -0.0085 0.0070 16 O23 2pz -0.0037 0.2267 -0.3466 0.5235 0.1810 -0.0545 17 O23 2pz -0.0075 0.1986 -1.1728 -1.5815 0.0581 2.5249 18 N1 1s -0.0004 2.0112 0.1575 0.2798 0.0004 0.5035 19 N1 2px -1.0884 0.1060 0.7340 0.0453 -0.0032 0.0524 20 N1 2px 1.5079 0.0793 -2.1508 -0.2022 0.1291 -0.3851 21 N1 2py 0.6335 0.0564 -0.0220 0.7865 0.0757 0.1814 22 N1 2py -0.8780 0.4509 0.2132 -1.7113 -0.0662 -1.1251 23 N1 2pz -0.0068 0.3946 -0.5942 -0.8163 -0.0619 0.1357 24 N1 2pz 0.0113 -0.0664 1.7546 2.1706 0.3725 -0.9425 25 N2 2py -0.6396 -0.0644 -0.6320 0.3539 0.0407 0.0439 26 N2 2py 0.8946 0.1591 1.9426 -0.6800 -0.1443 -0.2277 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE H1 H2 O1 O23 N1 N2 1s 4.4964 0.4947 0.9651 1.8331 3.6523 0.1254 0.0627 2px 4.2706 0.0000 0.0000 1.5262 3.6394 1.1521 2.4228 2pz 4.7732 0.0000 0.0000 1.6554 3.3126 2.4465 1.2307 3d0 1.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 2.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 2.4525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 4.2725 0.0000 0.0000 1.9157 3.2489 3.5913 -0.0341 3d2- 2.1470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 2.3552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3- 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 29.7592 0.4947 0.9651 6.9304 13.8531 7.3153 3.6821 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.00834361 0.00000000 0.00000000 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.00720977 0.00000000 0.00000000 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.75229610 0.00000000 0.00000000 -214.64957718 0.00000000 -453.82491354 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.70616710 0.00000000 0.00000000 -30.61180560 0.00000000 2.97288483 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 118.48494926 0.00000000 0.00000000 120.13902763 0.00000000 -238.62397690 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.88670671 0.00000000 0.00000000 -16.24516447 0.00000000 34.13187118 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00010704 -0.00009468 0.00001660 -0.00001233 0.00001663 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM 0.00097765 -0.00101269 0.00108512 -0.00108328 -0.00003320 ATVX -0.00007222 0.00017633 -0.00014566 0.00015544 0.00011389 AIVX 0.00013613 -0.00015886 0.00008378 -0.00010897 -0.00004792 VJAIP -0.00002315 0.00000000 0.00000000 0.00000000 -0.00002315 VJAIM 0.00001754 0.00000000 0.00000000 0.00000000 0.00001754 BVATP 0.00008912 -0.00009601 0.00008391 -0.00009284 -0.00001582 BVATM -0.00019201 0.00018982 -0.00019633 0.00019122 -0.00000730 BJATP -0.00000085 0.00000000 0.00000000 0.00000000 -0.00000085 BJATM -0.00000797 0.00000000 0.00000000 0.00000000 -0.00000797 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00103128 -0.00099609 0.00092742 -0.00095077 0.00001184 -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00037877 -0.00010910 0.00083464 -0.00010121 0.00024557 VJTIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 VJTIM 0.00141221 -0.00151182 0.00146005 -0.00150843 -0.00014799 ATVX -0.00074657 0.00021267 -0.00020220 0.00019748 -0.00053862 AIVX 0.00005539 -0.00022517 0.00025420 -0.00022048 -0.00013606 VJAIP 0.00029335 0.00000000 0.00000000 0.00000000 0.00029335 VJAIM 0.00015837 0.00000000 0.00000000 0.00000000 0.00015837 BVATP 0.00010413 -0.00012764 0.00010179 -0.00012522 -0.00004694 BVATM -0.00027316 0.00027414 -0.00028035 0.00027695 -0.00000242 BJATP -0.00022299 0.00000000 0.00000000 0.00000000 -0.00022299 BJATM -0.00023252 0.00000000 0.00000000 0.00000000 -0.00023252 BJAIP 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Summed: 0.00016944 -0.00148692 0.00216813 -0.00148091 -0.00063026 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 2047.92 5278.37 Properties 127.80 169.04 Gradients 16.42 68.47 Total time 6897.7218637.73 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.90959462 -0.00029901 0.00001184 -0.00030482 -0.86400233 -0.00063026 0.00009192 -0.00078375 -0.82248695 1 2 3 1 -0.90959462 -0.00029901 0.00001184 2 -0.00030482 -0.86400233 -0.00063026 3 0.00009192 -0.00078375 -0.82248695 Effective Hamiltonian matrix (Symmetric): 1 2 3 4 -0.90959462 2 -0.00030192 -0.86400233 3 0.00005188 -0.00070701 -0.82248695 Energies and eigenvectors: -304.90959665 -304.86401238 -304.82247488 0.99997799 -0.00660312 0.00065444 0.00661330 0.99983315 -0.01702736 -0.00054190 0.01703131 0.99985481 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 2uu uu uuu uu -0.237402 0.056360 2 u2u uu uuu uu -0.457494 0.209301 3 uu2 uu uuu uu 0.856936 0.734339 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 2uu uu uuu uu 0.958936 0.919559 2 u2u uu uuu uu -0.251295 0.063149 3 uu2 uu uuu uu 0.131500 0.017292 The CI coefficients for the MIXED state nr. 3 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 2uu uu uuu uu -0.155183 0.024082 2 u2u uu uuu uu -0.852965 0.727550 3 uu2 uu uuu uu -0.498366 0.248368 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 0.14 30.00 0.70 12.00 0.28 11 JOBMIX 295.45 0.00 0.00 34.00 136.09 15 JOBIPH 295.45 43.00 195.18 0.00 0.00 16 MOLONE 762.45 18.00 888.09 76.00 2527.03 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 289296.84 9127.00 2336272.84 0.00 0.00 50 LUSCR1 151794.52 21193.0013000318.88 10260.00 6038082.68 60 LUSCR2 15009.02 6716.00 238708.88 240.00 8841.09 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 54974.85 33432.00 444788.20 26352.00 329940.23 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 70616.0016023125.47 37006.00 6381368.02 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 114 841.24 0.12 TR2NSB 114 231.17 0.03 SIGMA1 70773 1.62 0.00 CNTRCT 2322 0.52 0.00 PCG 3 443.50 0.06 RESDIA 31 133.59 0.02 SIGMA 34 4646.45 0.67 DIADNS 144 232.47 0.03 TRDNS2O 3 110.10 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 6897.82 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Mon Feb 3 16:22:37 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Mon Feb 3 16:22:37 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fer/C2V/92-/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe92 Taches=automolcas CurrDir=/home/yannick/calculs/Fe92 WorkDir=/work1/yannick/Fe92/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe92/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: automolcas at Wed Dec 18 16:20:29 CET 2002 Input File: /home/yannick/calculs/Fe92/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link ONEREL /work1/yannick/Fe92/molcas/Fe92.OneRel Making symbolic link COMREL /work1/yannick/Fe92/molcas/Fe92.ComRel Making symbolic link BASINT /work1/yannick/Fe92/molcas/Fe92.BasInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link SYMINFO /work1/yannick/Fe92/molcas/Fe92.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe92/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe92/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe92/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe92/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe92/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe92/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe92/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe92/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe92/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe92/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe92/molcas/purge.AMFI_INT Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: seward at Wed Dec 18 16:20:29 CET 2002 Input File: yannick.temp_interpret.20958 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Dec 18 2002 at 16:20:30 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H23 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H23 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H23 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H23 5.444795 5.444795 8.487148 0.000000 5 H23 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N12 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N3 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 12 N45 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 13 N45 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 14 N6 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.960609 5.765740 0.000000 10 N12 5.765740 7.960609 5.847568 0.000000 11 N3 5.765651 5.765651 5.847684 5.847684 0.000000 12 N45 7.960609 5.765740 9.599808 11.240568 11.240628 0.000000 13 N45 5.765740 7.960609 11.240568 9.599808 11.240628 5.847568 14 N6 5.765651 5.765651 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H23 2.881262 2.881262 4.491206 0.000000 5 H23 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N12 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N3 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 12 N45 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 13 N45 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 14 N6 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.212573 3.051098 0.000000 10 N12 3.051098 4.212573 3.094400 0.000000 11 N3 3.051051 3.051051 3.094461 3.094461 0.000000 12 N45 4.212573 3.051098 5.080000 5.948253 5.948285 0.000000 13 N45 3.051098 4.212573 5.948253 5.080000 5.948285 3.094400 14 N6 3.051051 3.051051 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992974 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 58.83 0.02 ONEEL_ 11 131.90 0.04 M1INT 336 0.22 0.00 DRV2EL 1 2583.40 0.74 SORT2 1 715.81 0.20 - - - - - - - - - - - - - - - - - - - - - - - - Total 3497.67 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 58.00 2.98 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 0.00 0.00 2.00 4.04 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40204.00 909898.53 50 TEMP01 338048.00 5282.00 338048.00 174181.00 675846.00 77 RELAX 0.44 0.00 0.00 4.00 1.73 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025613.87 357586.00 5718476.36 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2583.38 k2 3.25 Seward 3497.67 Communication 0.00 Elapsed times: 1 k4 3614.59 k2 3.50 Seward 9211.14 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Wed Dec 18 16:35:51 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link EXTRACT /work1/yannick/Fe92/molcas/Fe92.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link VBWFN /work1/yannick/Fe92/molcas/Fe92.VbWfn Making symbolic link TRAINT /work1/yannick/Fe92/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe92/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe92/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe92/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe92/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe92/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe92/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe92/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe92/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe92/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe92/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe92/molcas/Fe92.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe92/molcas/Fe92.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe92/molcas/Fe92.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe92/molcas/Fe92.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe92/molcas/Fe92.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe92/molcas/Fe92.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe92/molcas/Fe92.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe92/molcas/Fe92.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe92/molcas/Fe92.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe92/molcas/Fe92.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe92/molcas/Fe92.GV.off Making symbolic link GV1.off /work1/yannick/Fe92/molcas/Fe92.GV1.off Existing file returncode --- Start Module: rasscf at Wed Dec 18 16:35:54 CET 2002 Input File: yannick.temp_interpret.16457 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Dec 18 2002 at 16:35:54 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Dec 18 16:20:42 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 6 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 818.26 0.00 0.00 26.00 18.05 20 JOBOLD 18.04 25.00 17.98 0.00 0.00 27 TEMP02 0.00 0.00 0.00 0.00 0.00 32 RELAX 0.44 1.00 0.43 2.00 0.87 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 16.84 1.00 16.84 0.00 0.00 77 COMFILE 2.22 2.00 2.03 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 29.00 37.28 28.00 18.92 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ******************************************************************************* ******************************************************************************* *** *** *** *** *** Location: AixRd *** *** *** *** *** *** Premature abort while reading buffer from disk *** *** Condition: rc != LenBuf *** *** Actual : 0!= 140240 *** *** *** *** *** ******************************************************************************* ******************************************************************************* --- Stop Module: rasscf at Wed Dec 18 16:35:55 CET 2002 /rc= 97 --- --- Stop Module: automolcas at Wed Dec 18 16:35:55 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe92/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe92 Taches=automolcas CurrDir=/home/yannick/calculs/Fe92 WorkDir=/work1/yannick/Fe92/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe92/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: automolcas at Wed Dec 18 17:07:14 CET 2002 Input File: /home/yannick/calculs/Fe92/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link EXTRACT /work1/yannick/Fe92/molcas/Fe92.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link VBWFN /work1/yannick/Fe92/molcas/Fe92.VbWfn Making symbolic link TRAINT /work1/yannick/Fe92/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe92/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe92/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe92/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe92/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe92/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe92/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe92/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe92/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe92/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe92/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe92/molcas/Fe92.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe92/molcas/Fe92.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe92/molcas/Fe92.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe92/molcas/Fe92.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe92/molcas/Fe92.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe92/molcas/Fe92.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe92/molcas/Fe92.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe92/molcas/Fe92.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe92/molcas/Fe92.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe92/molcas/Fe92.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe92/molcas/Fe92.GV.off Making symbolic link GV1.off /work1/yannick/Fe92/molcas/Fe92.GV1.off Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: rasscf at Wed Dec 18 17:07:14 CET 2002 Input File: yannick.temp_interpret.32083 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Dec 18 2002 at 17:07:14 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Dec 18 16:20:42 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 6 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 11 1 -290.87659554 0.00E+00 3 11 2 -0.42E+00 -0.17E+00 5.87 0.00 SX NO 14.35 2 1 26 1 -291.94242729 -0.11E+01 23 36 1 0.43E+00 -0.24E+00 5.89 2.50 LS NO 7.25 3 1 29 1 -294.30498239 -0.24E+01 23 36 1 0.79E+00 0.23E+00 5.51 2.50 SX NO 7.71 4 1 17 1 -297.79256727 -0.35E+01 12 20 2 -0.12E+01 0.23E+00 3.33 2.46 SX NO 7.05 WARNING: large rotation in molecular orbital 23 of symmetry 1 MO space 2 weight is 0.340125 WARNING: large rotation in molecular orbital 12 of symmetry 2 MO space 2 weight is 0.290945 5 1 21 1 -300.61815591 -0.28E+01 12 20 2 -0.79E+00 0.49E+00 1.72 1.92 QN YES 7.10 WARNING: large rotation in molecular orbital 23 of symmetry 1 MO space 2 weight is 0.261733 WARNING: large rotation in molecular orbital 12 of symmetry 2 MO space 2 weight is 0.151572 6 1 19 1 -300.05812542 0.56E+00 12 20 2 0.11E+01 0.53E+00 2.43 0.46 QN NO 6.94 WARNING: large rotation in molecular orbital 23 of symmetry 1 MO space 2 weight is 0.178406 WARNING: large rotation in molecular orbital 12 of symmetry 2 MO space 2 weight is 0.097437 7 1 18 1 -299.59890884 0.46E+00 12 20 2 -0.10E+01 0.55E+00 2.35 0.46 QN NO 7.32 8 1 18 1 -299.59503181 0.39E-02 12 20 2 0.11E+01 0.34E+00 2.64 0.50 QN YES 7.57 9 1 34 1 -302.42918612 -0.28E+01 4 11 2 -0.90E-01 0.54E-01 1.07 1.00 QN YES 7.88 10 1 32 1 -302.52358973 -0.94E-01 23 24 1 0.62E-01 0.81E-01 1.04 2.50 LS YES 7.88 11 1 28 1 -302.59821789 -0.75E-01 22 81 1 0.78E-01 0.14E+00 1.02 1.31 QN YES 7.59 12 1 32 1 -302.70319769 -0.10E+00 3 11 2 0.74E-01 0.16E+00 0.98 1.35 QN YES 7.78 13 1 29 1 -302.76791411 -0.65E-01 3 11 2 0.63E-01 -0.41E-01 0.95 0.99 QN YES 7.48 14 1 31 1 -302.81367419 -0.46E-01 23 36 1 -0.33E-01 -0.30E-01 0.95 1.75 LS YES 7.66 15 1 27 1 -302.82436839 -0.11E-01 22 81 1 -0.35E-01 -0.50E-01 0.95 1.01 QN YES 7.38 16 1 30 1 -302.84062851 -0.16E-01 6 11 2 0.22E-01 -0.40E-01 0.94 1.79 LS YES 7.21 17 1 29 1 -302.84461344 -0.40E-02 1 95 1 0.25E-01 0.26E-01 0.94 1.00 QN YES 7.22 18 1 18 1 -302.85246294 -0.78E-02 6 11 2 0.21E-01 0.31E-01 0.94 2.20 LS YES 7.26 19 1 16 1 -302.85578712 -0.33E-02 12 17 2 -0.18E-01 0.35E-01 0.94 1.00 QN YES 7.04 20 1 17 1 -302.86057103 -0.48E-02 6 11 2 0.17E-01 0.46E-01 0.94 2.33 LS YES 7.32 21 1 18 1 -302.86291790 -0.23E-02 4 11 2 0.16E-01 0.50E-01 0.94 1.01 QN YES 6.79 22 1 18 1 -302.86903613 -0.61E-02 4 11 2 0.20E-01 0.74E-01 0.94 2.50 LS YES 7.27 23 1 28 1 -302.87526963 -0.62E-02 4 11 2 0.24E-01 0.68E-01 0.94 1.91 LS YES 7.37 24 1 18 1 -302.87723515 -0.20E-02 1 95 1 0.29E-01 -0.63E-01 0.93 0.99 QN YES 7.28 25 1 25 1 -302.88581470 -0.86E-02 4 11 2 0.16E-01 -0.81E-01 0.93 2.27 LS YES 7.09 26 1 17 1 -302.89004158 -0.42E-02 1 112 1 -0.19E-01 -0.33E-01 0.93 1.01 QN YES 7.04 27 1 18 1 -302.89490303 -0.49E-02 9 11 2 -0.15E-01 -0.15E-01 0.93 1.47 LS YES 7.02 28 1 18 1 -302.89544916 -0.55E-03 9 11 2 -0.15E-01 -0.50E-01 0.94 1.00 QN YES 7.24 29 1 17 1 -302.89820775 -0.28E-02 9 11 2 -0.14E-01 0.38E-01 0.93 1.39 QN YES 7.34 30 1 17 1 -302.89988434 -0.17E-02 9 11 2 -0.13E-01 0.32E-01 0.93 1.83 LS YES 7.40 31 1 17 1 -302.90031937 -0.44E-03 9 11 2 -0.12E-01 -0.24E-01 0.93 1.00 QN YES 7.52 32 1 17 1 -302.90152745 -0.12E-02 9 11 2 -0.13E-01 -0.36E-01 0.93 2.50 LS YES 7.60 33 1 17 1 -302.90284872 -0.13E-02 9 11 2 -0.13E-01 -0.54E-01 0.93 2.50 LS YES 7.13 34 1 18 1 -302.90371894 -0.87E-03 1 112 1 -0.15E-01 0.84E-01 0.93 1.15 QN YES 7.16 35 1 18 1 -302.90640370 -0.27E-02 9 11 2 -0.13E-01 0.13E+00 0.92 2.50 LS YES 7.26 36 1 18 1 -302.90952423 -0.31E-02 8 11 2 -0.17E-01 0.15E+00 0.92 2.22 LS YES 7.26 37 1 22 1 -302.91107321 -0.15E-02 8 11 2 -0.20E-01 -0.97E-01 0.92 0.98 QN YES 7.37 38 1 17 1 -302.91777115 -0.67E-02 8 11 2 -0.19E-01 -0.14E+00 0.92 2.49 LS YES 7.81 39 1 20 1 -302.92180107 -0.40E-02 1 112 1 0.24E-01 0.39E-01 0.92 0.99 QN YES 7.60 40 1 18 1 -302.92936058 -0.76E-02 1 112 1 0.14E-01 0.30E-01 0.92 1.75 LS YES 7.59 41 1 20 1 -302.93108824 -0.17E-02 1 93 1 -0.16E-01 -0.15E+00 0.92 1.00 QN YES 7.97 42 1 19 1 -302.93581691 -0.47E-02 8 11 2 -0.82E-02 -0.43E-01 0.92 1.26 QN YES 7.45 43 1 18 1 -302.93915894 -0.33E-02 1 112 1 -0.11E-01 -0.59E-01 0.92 1.02 QN YES 7.41 44 1 18 1 -302.94092677 -0.18E-02 1 93 1 0.62E-02 -0.36E-01 0.92 1.61 LS YES 7.39 45 1 18 1 -302.94122313 -0.30E-03 1 93 1 0.55E-02 0.14E-01 0.92 1.00 QN YES 7.54 46 1 16 1 -302.94200789 -0.78E-03 1 112 1 0.40E-02 0.93E-02 0.92 1.65 LS YES 7.31 47 1 17 1 -302.94215462 -0.15E-03 22 97 1 0.47E-02 -0.18E-01 0.92 1.00 QN YES 7.00 48 1 16 1 -302.94247817 -0.32E-03 3 11 2 -0.25E-02 -0.22E-01 0.92 2.19 LS YES 7.07 49 1 16 1 -302.94261544 -0.14E-03 12 20 2 -0.45E-02 -0.46E-02 0.92 1.01 QN YES 6.86 50 1 15 1 -302.94276602 -0.15E-03 1 112 1 -0.21E-02 -0.33E-02 0.92 1.71 LS YES 7.06 51 1 16 1 -302.94279758 -0.32E-04 22 97 1 -0.20E-02 0.52E-02 0.92 1.00 QN YES 7.00 52 1 15 1 -302.94288671 -0.89E-04 3 11 2 0.14E-02 0.62E-02 0.92 2.21 LS YES 7.24 53 1 15 1 -302.94292502 -0.38E-04 1 112 1 0.31E-02 -0.33E-02 0.92 1.00 QN YES 6.93 54 1 15 1 -302.94296828 -0.43E-04 1 112 1 0.92E-03 -0.43E-02 0.92 2.32 LS YES 7.28 55 1 15 1 -302.94298923 -0.21E-04 1 112 1 -0.20E-02 0.43E-02 0.92 1.01 QN YES 7.53 56 1 15 1 -302.94302013 -0.31E-04 1 112 1 -0.16E-02 0.48E-02 0.92 2.11 LS YES 7.57 57 1 15 1 -302.94303217 -0.12E-04 1 112 1 -0.12E-02 -0.31E-02 0.92 1.01 QN YES 7.42 58 1 14 1 -302.94305202 -0.20E-04 23 24 1 -0.58E-03 -0.26E-02 0.92 1.83 LS YES 6.99 59 1 14 1 -302.94305719 -0.52E-05 1 112 1 0.12E-02 -0.14E-02 0.92 1.00 QN YES 7.52 60 1 14 1 -302.94306673 -0.95E-05 1 112 1 0.70E-03 -0.17E-02 0.92 2.23 LS YES 7.38 61 1 13 1 -302.94307087 -0.41E-05 19 97 1 0.62E-03 -0.11E-02 0.92 1.00 QN YES 7.32 62 1 13 1 -302.94307542 -0.45E-05 12 14 2 -0.42E-03 -0.16E-02 0.92 2.50 LS YES 7.88 63 1 13 1 -302.94307816 -0.27E-05 1 112 1 -0.74E-03 -0.87E-03 0.92 1.06 QN YES 7.66 64 1 12 1 -302.94308088 -0.27E-05 12 14 2 -0.38E-03 -0.13E-02 0.92 2.50 LS YES 7.46 65 1 12 1 -302.94308244 -0.16E-05 1 112 1 0.51E-03 -0.65E-03 0.92 1.01 QN YES 7.40 66 1 12 1 -302.94308437 -0.19E-05 1 112 1 0.38E-03 -0.98E-03 0.92 2.50 LS YES 7.12 67 1 12 1 -302.94308574 -0.14E-05 19 97 1 0.32E-03 -0.99E-03 0.92 1.25 QN YES 6.95 68 1 12 1 -302.94308708 -0.13E-05 19 97 1 0.18E-03 -0.14E-02 0.92 2.42 LS YES 6.97 69 1 12 1 -302.94308778 -0.70E-06 1 112 1 -0.47E-03 0.24E-03 0.92 1.00 QN YES 6.98 70 1 12 1 -302.94308840 -0.62E-06 1 112 1 -0.15E-03 0.24E-03 0.92 1.98 LS YES 7.10 71 1 12 1 -302.94308861 -0.20E-06 1 112 1 0.16E-03 -0.15E-03 0.92 1.00 QN YES 7.06 72 1 10 1 -302.94308882 -0.22E-06 1 112 1 0.11E-03 -0.19E-03 0.92 2.30 LS YES 6.94 73 1 10 1 -302.94308892 -0.10E-06 3 88 1 0.96E-04 -0.10E-03 0.92 1.01 QN YES 7.28 74 1 10 1 -302.94308902 -0.95E-07 11 40 1 0.76E-04 -0.13E-03 0.92 2.29 LS YES 6.95 75 1 10 1 -302.94308906 -0.45E-07 1 112 1 -0.12E-03 0.11E-03 0.92 1.00 QN YES 6.97 76 1 10 1 -302.94308913 -0.65E-07 11 40 1 0.69E-04 0.17E-03 0.92 2.50 LS YES 7.15 77 1 10 1 -302.94308917 -0.45E-07 11 40 1 0.63E-04 0.13E-03 0.92 1.22 QN YES 7.25 78 1 10 1 -302.94308923 -0.55E-07 11 40 1 0.57E-04 0.20E-03 0.92 2.50 LS YES 7.27 79 1 10 1 -302.94308927 -0.46E-07 1 112 1 0.68E-04 0.11E-03 0.92 1.55 QN YES 7.07 80 1 10 1 -302.94308933 -0.57E-07 13 40 1 -0.37E-04 0.13E-03 0.92 2.10 LS YES 6.89 81 1 10 1 -302.94308935 -0.22E-07 19 97 1 0.53E-04 -0.47E-04 0.92 1.00 QN YES 6.99 Convergence after 81 iterations 82 1 10 1 -302.94308939 -0.36E-07 12 16 2 -0.32E-04 -0.47E-04 0.92 1.00 QN YES 6.95 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -302.943089 conf/sym 111111 2222 Coeff Weight 5 uuuu2u uuuu 1.00000 1.00000 Natural orbitals and occupation numbers for root 1 sym 1: 1.000000 1.000000 1.000000 1.000000 2.000000 1.000000 sym 2: 1.000000 1.000000 1.000000 1.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -302.94308939 RASSCF energy -302.94308939 Super-CI energy -0.00000002 RASSCF energy change -0.00000004 Max change in MO coefficients -0.101E-03 Max non-diagonal density matrix element -0.466E-04 Maximum BLB matrix element -0.320E-04 (orbital pair 12, 16 in symmetry 2) Final state energy(ies): ------------------------ root number 1 E = -302.94308939 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8785 -4.6100 -3.3012 -3.0539 -3.0472 -1.7128 -1.5868 -1.3457 -1.0593 -0.9560 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.4365 -0.0005 0.0021 -0.0006 -0.0001 0.0152 -0.0126 -0.0015 0.0428 0.0343 2 FE1 1s 0.7799 -0.0010 0.0049 -0.0004 -0.0001 0.0341 -0.0272 0.0002 0.0935 0.0756 3 FE1 1s 0.5027 -0.0005 0.0004 -0.0038 -0.0005 0.0187 -0.0197 -0.0144 0.0743 0.0616 4 FE1 1s 0.0106 0.0012 -0.0034 0.0066 0.0026 -0.0831 0.0604 -0.0080 -0.1633 -0.1762 5 FE1 1s -0.0084 -0.0015 0.0015 0.0163 -0.0016 0.0135 0.0100 0.0273 0.0446 0.0442 6 FE1 1s -0.0001 -0.0001 0.0002 0.0016 0.0001 -0.0024 0.0002 -0.0129 0.0000 0.0068 7 FE1 2px -0.0002 0.0000 0.1127 0.0000 -0.0002 -0.0044 -0.0045 -0.0090 0.0040 0.0012 8 FE1 2px -0.0012 0.0000 0.7490 0.0002 -0.0013 -0.0315 -0.0316 -0.0650 0.0287 0.0084 9 FE1 2px -0.0017 0.0001 0.3824 0.0001 -0.0003 -0.0090 -0.0078 -0.0230 0.0103 0.0054 10 FE1 2px -0.0008 -0.0002 -0.0035 0.0000 -0.0026 0.0374 0.0292 0.1043 -0.0516 -0.0019 11 FE1 2px -0.0005 -0.0006 -0.0015 0.0001 -0.0010 0.0144 0.0029 0.0607 -0.0350 -0.0159 12 FE1 2pz 0.0019 0.0000 -0.0008 -0.0002 0.0000 0.0153 0.0067 0.0381 -0.0147 -0.0007 13 FE1 2pz 0.0127 -0.0001 -0.0053 -0.0013 0.0000 0.0994 0.0453 0.2508 -0.1012 -0.0063 14 FE1 2pz 0.0061 0.0000 -0.0029 -0.0005 -0.0001 0.0556 0.0189 0.1243 -0.0363 0.0025 15 FE1 2pz -0.0001 0.0016 0.0018 -0.0077 -0.0018 0.0569 -0.0234 0.1084 0.0119 0.0342 16 FE1 2pz 0.0024 -0.0002 -0.0009 -0.0030 0.0003 0.0068 -0.0003 0.0441 -0.0371 -0.0255 17 FE1 3d0 0.0007 0.0001 0.0007 0.0002 0.0000 -0.0024 0.0009 -0.0035 -0.0286 0.0163 18 FE1 3d0 0.0002 -0.0003 0.0005 0.0042 0.0006 -0.0033 0.0025 -0.0030 -0.0223 0.0073 19 FE1 3d0 0.0009 0.0004 -0.0015 -0.0005 0.0008 -0.0252 0.0024 -0.0566 0.0096 0.0001 20 FE1 3d1+ -0.0002 0.0000 0.0004 0.0001 0.0000 -0.0229 -0.0208 -0.0575 0.0194 0.0175 21 FE1 3d1+ 0.0002 -0.0001 0.0005 0.0002 -0.0005 -0.0131 -0.0153 -0.0230 0.0066 0.0056 22 FE1 3d1+ -0.0002 0.0011 0.0039 -0.0008 0.0022 0.0006 0.0001 0.0085 -0.0119 -0.0042 23 FE1 3d2+ 0.0003 0.0000 -0.0024 0.0000 0.0000 0.0087 0.0124 0.0140 -0.0062 0.0077 24 FE1 3d2+ 0.0001 -0.0002 -0.0018 0.0001 0.0002 0.0037 0.0079 -0.0004 -0.0001 0.0072 25 FE1 3d2+ -0.0002 0.0014 -0.0007 -0.0011 0.0007 -0.0014 0.0040 0.0079 -0.0013 0.0024 26 FE1 4f0 -0.0002 0.0000 0.0001 -0.0001 0.0000 -0.0006 0.0003 -0.0003 0.0002 -0.0010 27 FE1 4f1+ -0.0001 0.0000 0.0004 0.0000 0.0000 0.0005 0.0006 0.0006 0.0000 -0.0012 28 FE1 4f2+ 0.0002 0.0000 -0.0004 0.0000 0.0000 -0.0007 -0.0009 -0.0010 0.0004 0.0001 29 FE1 4f3+ -0.0001 0.0000 0.0002 0.0000 0.0000 -0.0007 0.0004 -0.0006 -0.0002 -0.0011 30 FE2 1s 0.0004 0.4320 0.0000 -0.0042 0.0010 0.0151 -0.0106 0.0031 0.0336 -0.0260 31 FE2 1s 0.0007 0.7637 0.0001 -0.0093 0.0022 0.0323 -0.0222 0.0080 0.0711 -0.0534 32 FE2 1s 0.0004 0.5120 -0.0001 -0.0016 0.0005 0.0190 -0.0163 -0.0007 0.0574 -0.0527 33 FE2 1s -0.0003 0.0241 0.0007 0.0046 -0.0019 -0.0314 0.0353 0.0458 -0.0724 0.0806 34 FE2 1s 0.0057 -0.0073 -0.0018 -0.0168 0.0012 -0.0006 -0.0196 -0.0354 0.0162 -0.0168 35 FE2 1s 0.0005 0.0010 -0.0001 -0.0027 0.0000 0.0063 -0.0012 0.0203 -0.0114 -0.0036 36 FE2 2px 0.0000 -0.0002 0.0001 -0.0142 0.1101 -0.0023 -0.0037 0.0008 -0.0014 0.0064 37 FE2 2px 0.0000 -0.0013 0.0008 -0.0941 0.7298 -0.0157 -0.0261 0.0057 -0.0100 0.0456 38 FE2 2px 0.0000 -0.0014 0.0000 -0.0506 0.3896 -0.0056 -0.0090 -0.0007 -0.0040 0.0190 39 FE2 2px 0.0001 -0.0002 0.0043 -0.0009 0.0132 -0.0021 0.0124 -0.0255 0.0160 -0.0381 40 FE2 2px 0.0001 0.0001 0.0012 -0.0006 0.0008 -0.0047 -0.0036 -0.0097 0.0087 -0.0107 41 FE2 2pz 0.0000 0.0007 0.0000 0.1097 0.0142 0.0046 -0.0029 0.0017 0.0078 -0.0007 42 FE2 2pz 0.0001 0.0043 0.0000 0.7271 0.0942 0.0321 -0.0200 0.0118 0.0551 -0.0050 43 FE2 2pz -0.0001 0.0027 0.0000 0.3924 0.0505 0.0122 -0.0079 0.0036 0.0220 0.0030 44 FE2 2pz -0.0003 0.0050 0.0008 0.0060 0.0000 0.0064 0.0090 0.0517 -0.0219 0.0007 45 FE2 2pz 0.0016 -0.0008 -0.0003 -0.0063 0.0001 0.0078 -0.0047 0.0177 0.0073 -0.0276 46 FE2 3d0 0.0001 0.0001 0.0000 0.0042 0.0011 -0.0077 0.0039 -0.0266 -0.1197 -0.1607 47 FE2 3d0 0.0002 0.0017 0.0001 0.0009 0.0007 -0.0029 0.0020 -0.0055 -0.0497 -0.0545 48 FE2 3d0 -0.0009 -0.0041 0.0004 0.0029 -0.0045 0.0192 -0.0018 0.0487 0.0024 -0.0371 49 FE2 3d1+ 0.0001 -0.0004 0.0000 -0.0017 0.0030 0.0027 0.0127 -0.0109 0.0016 -0.0807 50 FE2 3d1+ 0.0001 0.0000 0.0008 -0.0011 0.0016 0.0029 0.0102 -0.0100 0.0044 -0.0404 51 FE2 3d1+ -0.0001 0.0007 0.0020 -0.0005 0.0022 -0.0031 -0.0005 0.0036 -0.0044 -0.0049 52 FE2 3d2+ -0.0001 -0.0003 0.0000 -0.0002 -0.0013 0.0070 0.0070 0.0039 0.0120 0.0273 53 FE2 3d2+ 0.0000 0.0000 0.0002 -0.0002 -0.0003 0.0029 0.0055 -0.0033 0.0063 0.0039 54 FE2 3d2+ 0.0003 0.0000 0.0014 0.0000 0.0023 -0.0064 0.0000 -0.0218 0.0172 -0.0091 55 FE2 4f0 0.0000 0.0001 0.0000 0.0080 0.0013 0.0005 -0.0004 -0.0004 0.0000 -0.0014 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0006 -0.0042 0.0005 0.0007 0.0009 -0.0001 -0.0008 57 FE2 4f2+ 0.0000 -0.0001 0.0000 0.0015 -0.0114 0.0005 0.0010 -0.0005 0.0005 -0.0012 58 FE2 4f3+ 0.0000 0.0000 0.0000 -0.0091 -0.0014 -0.0007 0.0005 0.0001 -0.0007 0.0009 59 H1 1s 0.0003 0.0002 -0.0004 -0.0001 0.0000 -0.0134 0.1086 -0.0631 0.1264 0.1037 60 H1 1s -0.0001 -0.0013 -0.0006 -0.0006 -0.0014 0.0065 0.0083 0.0009 0.0329 0.0314 61 H23 1s -0.0002 0.0003 0.0003 -0.0003 0.0002 -0.1187 -0.0016 0.2122 0.1998 -0.0851 62 H23 1s 0.0000 -0.0015 0.0011 -0.0015 0.0014 0.0128 -0.0049 0.0304 0.0466 0.0011 63 O1 1s -0.0001 -0.0009 -0.0023 -0.0028 -0.0050 0.0112 -0.4381 0.0095 -0.0034 0.0237 64 O1 1s 0.0003 -0.0013 0.0054 0.0003 0.0008 -0.0075 0.5185 -0.0033 -0.0025 -0.0391 65 O1 2px 0.0002 -0.0005 -0.0028 -0.0023 -0.0036 -0.0197 0.0238 -0.1232 0.2717 0.2285 66 O1 2px -0.0001 0.0003 -0.0012 -0.0002 -0.0004 -0.0229 -0.0019 -0.1144 0.2245 0.1876 67 O1 2px 0.0009 0.0016 0.0003 0.0023 -0.0010 -0.0205 0.0198 -0.0543 0.0316 0.0308 68 O1 2pz -0.0005 -0.0006 0.0027 -0.0020 -0.0037 0.0386 0.0150 0.1749 -0.0989 -0.0403 69 O1 2pz -0.0004 0.0009 0.0038 -0.0008 -0.0005 0.0315 0.0142 0.1444 -0.0786 -0.0281 70 O1 2pz 0.0012 0.0004 0.0014 -0.0026 0.0025 -0.0217 -0.0089 -0.0770 0.0301 0.0213 71 O1 3d0 0.0000 0.0001 0.0004 -0.0003 0.0003 0.0011 -0.0055 0.0045 -0.0060 -0.0050 72 O1 3d1+ -0.0003 0.0003 -0.0012 0.0007 0.0010 -0.0003 -0.0012 -0.0018 0.0021 0.0027 73 O1 3d2+ 0.0002 0.0002 0.0004 0.0006 0.0005 -0.0015 0.0177 -0.0049 0.0067 0.0056 74 O23 1s -0.0010 -0.0017 0.0024 -0.0081 0.0036 0.6239 0.0212 -0.1137 0.0281 -0.0377 75 O23 1s 0.0015 -0.0021 -0.0042 0.0011 -0.0012 -0.7209 -0.0339 0.1112 -0.0288 0.0723 76 O23 2px 0.0005 0.0006 -0.0008 0.0033 -0.0009 0.0147 0.0096 -0.0929 -0.3166 0.0602 77 O23 2px 0.0007 -0.0004 0.0015 0.0004 0.0020 -0.0002 0.0009 -0.0750 -0.2444 0.0605 78 O23 2px -0.0003 0.0005 0.0020 -0.0021 0.0004 0.0058 -0.0055 -0.0666 0.0169 0.0480 79 O23 2py 0.0019 0.0010 -0.0027 0.0058 -0.0026 -0.0426 -0.0095 -0.4415 -0.3833 0.2017 80 O23 2py 0.0022 -0.0004 -0.0014 0.0010 -0.0007 -0.0576 -0.0145 -0.3543 -0.2998 0.1787 81 O23 2py -0.0012 -0.0033 0.0008 -0.0021 0.0000 0.0342 -0.0107 -0.0403 -0.0141 0.0458 82 O23 2pz 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No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1.0000 1.0000 1 FE1 1s 0.0383 0.0038 0.0153 -0.0077 -0.0159 -0.0055 0.0068 -0.0023 0.0241 0.0004 2 FE1 1s 0.0817 0.0080 0.0318 -0.0109 -0.0313 -0.0121 0.0140 -0.0041 0.0489 -0.0005 3 FE1 1s 0.0795 0.0093 0.0355 -0.0368 -0.0460 -0.0089 0.0175 -0.0089 0.0614 0.0063 4 FE1 1s -0.1250 -0.0161 -0.0394 0.0364 0.1370 -0.1175 -0.0145 0.0408 -0.1076 -0.0405 5 FE1 1s 0.0210 0.0663 -0.1392 -0.2195 -0.2427 0.3295 -0.1248 -0.0236 0.0475 -0.0157 6 FE1 1s 0.0306 0.0036 -0.0052 0.0241 0.0219 -0.0511 -0.0121 -0.0137 0.0669 -0.0016 7 FE1 2px 0.0011 -0.0005 0.0000 0.0005 0.0004 0.0018 -0.0007 -0.0012 -0.0073 0.0002 8 FE1 2px 0.0083 -0.0037 -0.0003 0.0037 0.0032 0.0128 -0.0054 -0.0091 -0.0528 0.0013 9 FE1 2px 0.0110 -0.0012 0.0054 -0.0073 0.0028 -0.0040 0.0033 0.0129 -0.0348 0.0005 10 FE1 2px -0.0412 0.0119 0.0075 -0.0054 -0.0353 -0.0545 -0.0260 0.0037 0.1088 -0.0019 11 FE1 2px -0.0749 0.0019 -0.0328 0.0572 0.0161 0.0626 0.0447 -0.0715 0.1715 0.0015 12 FE1 2pz -0.0020 -0.0014 0.0035 -0.0037 -0.0020 -0.0059 0.0014 0.0016 0.0048 -0.0005 13 FE1 2pz -0.0106 -0.0096 0.0251 -0.0272 -0.0140 -0.0420 0.0101 0.0119 0.0352 -0.0036 14 FE1 2pz 0.0071 -0.0049 0.0155 -0.0188 -0.0044 -0.0362 0.0049 -0.0012 0.0293 -0.0022 15 FE1 2pz -0.1704 0.0076 -0.0747 0.0709 -0.0644 0.2811 -0.0078 -0.0323 -0.1724 0.0425 16 FE1 2pz -0.1030 -0.0200 -0.0032 0.0715 0.0422 0.0566 0.0174 0.0381 -0.1984 0.0025 17 FE1 3d0 0.0194 -0.0042 0.0231 0.0153 -0.0214 0.0385 0.0029 0.0850 0.0055 -0.6516 18 FE1 3d0 0.0136 -0.0009 0.0077 0.0151 -0.0049 0.0104 -0.0012 0.0177 0.0112 -0.1580 19 FE1 3d0 0.1092 -0.0203 0.0673 0.0691 0.1031 -0.2222 0.0184 0.0379 0.0130 -0.0101 20 FE1 3d1+ -0.0521 -0.0075 -0.0237 0.0414 0.0223 0.0746 -0.0216 0.6791 0.1367 -0.3585 21 FE1 3d1+ -0.0407 -0.0047 -0.0206 0.0343 0.0131 0.0518 -0.0095 0.1356 0.0843 -0.0830 22 FE1 3d1+ -0.0484 -0.0016 -0.0379 0.0453 0.0351 0.0901 0.0615 -0.1223 0.1995 0.0112 23 FE1 3d2+ 0.0223 -0.0637 0.0288 -0.0688 0.0843 -0.0040 -0.0569 -0.5835 -0.0941 -0.5114 24 FE1 3d2+ 0.0186 -0.0369 0.0226 -0.0462 0.0445 -0.0122 -0.0351 -0.1151 -0.0616 -0.1169 25 FE1 3d2+ 0.0229 -0.0122 0.0131 -0.0263 0.0400 -0.0106 0.0867 0.0409 -0.0192 0.0080 26 FE1 4f0 -0.0006 0.0002 -0.0010 -0.0008 0.0006 -0.0015 0.0000 0.0002 0.0015 0.0006 27 FE1 4f1+ 0.0014 0.0001 -0.0002 -0.0001 0.0000 0.0000 0.0001 -0.0006 -0.0002 0.0008 28 FE1 4f2+ -0.0005 0.0015 -0.0003 0.0010 -0.0015 -0.0003 0.0010 -0.0008 -0.0013 0.0005 29 FE1 4f3+ -0.0002 0.0002 0.0000 -0.0006 0.0001 -0.0014 0.0002 0.0006 0.0007 0.0003 30 FE2 1s -0.0284 0.0019 0.0072 -0.0344 -0.0114 0.0054 0.0052 0.0002 0.0012 -0.0012 31 FE2 1s -0.0603 0.0037 0.0145 -0.0652 -0.0210 0.0105 0.0091 0.0004 -0.0003 -0.0021 32 FE2 1s -0.0520 0.0045 0.0134 -0.0942 -0.0304 0.0102 0.0169 0.0005 0.0139 -0.0063 33 FE2 1s 0.0305 0.0084 0.0036 0.0306 -0.1045 0.1921 -0.0077 -0.0161 -0.0523 0.0230 34 FE2 1s 0.0183 -0.0882 0.1638 0.2305 0.2748 -0.3637 0.1128 0.0458 -0.0653 0.0174 35 FE2 1s 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-0.0101 -0.0122 0.0489 47 FE2 3d0 -0.0130 -0.0382 0.2709 0.1071 -0.0453 0.0736 0.0018 -0.0038 -0.0155 0.0233 48 FE2 3d0 -0.1056 -0.0129 0.0041 -0.0377 -0.0828 0.1925 -0.0553 -0.0139 -0.0548 0.0124 49 FE2 3d1+ 0.1148 0.4017 0.0679 -0.0449 0.2331 0.1608 -0.0398 -0.0043 0.0128 0.0032 50 FE2 3d1+ 0.0530 0.1415 0.0183 -0.0078 0.1017 0.0728 0.0427 -0.0048 0.0055 -0.0004 51 FE2 3d1+ -0.0058 0.0119 -0.0090 0.0144 0.0669 0.0712 0.2076 -0.0474 0.0648 0.0001 52 FE2 3d2+ -0.0715 -0.5648 -0.1140 0.0993 -0.2805 -0.1435 0.1756 0.0013 -0.0146 -0.0064 53 FE2 3d2+ -0.0191 -0.2041 -0.0412 0.0366 -0.0786 -0.0309 0.0999 -0.0049 0.0018 -0.0018 54 FE2 3d2+ 0.0460 -0.0248 0.0059 -0.0042 0.0322 -0.0245 0.0547 0.0521 -0.1083 -0.0052 55 FE2 4f0 -0.0005 -0.0003 0.0021 0.0011 0.0010 -0.0006 0.0006 0.0001 0.0001 -0.0003 56 FE2 4f1+ 0.0012 0.0007 -0.0006 -0.0001 0.0002 -0.0002 -0.0007 0.0002 0.0000 0.0000 57 FE2 4f2+ 0.0013 -0.0019 -0.0009 0.0009 -0.0001 0.0005 -0.0013 0.0001 0.0003 0.0001 58 FE2 4f3+ 0.0006 0.0004 0.0000 -0.0005 -0.0006 0.0014 0.0000 -0.0001 -0.0001 0.0001 59 H1 1s -0.1198 0.0440 0.0483 0.0270 -0.0050 -0.0091 0.0139 -0.0213 -0.0127 -0.0035 60 H1 1s -0.0699 0.0256 -0.0047 0.0565 -0.0162 0.0031 -0.0684 -0.0431 0.0509 0.0027 61 H23 1s 0.0630 -0.0390 0.0331 0.0341 0.0087 0.0218 -0.0165 0.0235 0.0000 -0.0166 62 H23 1s 0.0241 -0.0216 0.0028 0.0403 0.0572 -0.0042 0.0457 0.0435 -0.0943 -0.0011 63 O1 1s -0.0465 0.0204 0.0085 0.0234 -0.0023 -0.0132 -0.0091 -0.0412 -0.0023 -0.0021 64 O1 1s 0.0600 -0.0432 -0.0460 -0.0307 0.0001 0.0252 -0.0599 0.0499 0.0627 0.0106 65 O1 2px -0.2733 0.0920 0.0915 0.0613 -0.0111 -0.0280 0.0167 -0.0581 -0.0222 -0.0074 66 O1 2px -0.2194 0.0730 0.1029 0.0307 -0.0060 -0.0210 0.0406 -0.0550 -0.0466 -0.0109 67 O1 2px -0.0042 0.0013 0.0488 -0.0394 0.0271 -0.0087 0.0905 0.0175 -0.0802 -0.0060 68 O1 2pz -0.2388 -0.0245 0.1358 -0.2236 0.1676 -0.3344 -0.0389 0.0919 0.0294 -0.0132 69 O1 2pz -0.1959 -0.0194 0.1048 -0.1823 0.1430 -0.2608 -0.0073 0.0819 0.0433 -0.0103 70 O1 2pz 0.1328 -0.0196 0.0988 0.0448 0.1011 -0.3483 -0.1039 0.0842 -0.0657 -0.0133 71 O1 3d0 0.0040 -0.0038 -0.0032 -0.0021 0.0012 -0.0015 -0.0018 0.0014 0.0016 -0.0001 72 O1 3d1+ 0.0025 0.0008 0.0000 0.0014 -0.0013 -0.0014 -0.0024 0.0022 -0.0027 -0.0004 73 O1 3d2+ -0.0064 0.0020 0.0037 0.0012 -0.0004 0.0004 0.0002 -0.0019 0.0005 -0.0001 74 O23 1s 0.0303 -0.0292 -0.0010 0.0314 0.0415 0.0116 -0.0095 0.0506 -0.0295 -0.0061 75 O23 1s -0.0340 0.0772 -0.0223 -0.0572 -0.0482 -0.0584 0.0887 -0.0676 -0.0040 0.0137 76 O23 2px -0.1023 0.3755 -0.0533 0.1016 -0.4340 -0.2771 0.2943 -0.0384 -0.1175 -0.0925 77 O23 2px -0.0819 0.3041 -0.0538 0.0927 -0.3445 -0.2456 0.2750 -0.0324 -0.1189 -0.0724 78 O23 2px 0.0619 0.0188 0.0008 -0.0252 0.0568 -0.0675 0.2527 0.0791 -0.2131 -0.0064 79 O23 2py -0.1181 -0.1203 -0.0250 -0.1506 0.1978 0.1085 -0.1313 -0.0502 0.0767 0.0927 80 O23 2py -0.0963 -0.0879 -0.0439 -0.1145 0.1884 0.0865 -0.1020 -0.0534 0.0377 0.0867 81 O23 2py -0.0359 -0.0022 -0.0414 0.0134 0.0363 0.0308 -0.0518 -0.0528 0.0674 0.0124 82 O23 2pz -0.1398 0.0289 -0.1396 0.0807 0.0732 -0.2020 0.0298 -0.0772 0.0756 -0.0580 83 O23 2pz -0.0952 0.0286 -0.1105 0.0504 0.0362 -0.1664 0.0046 -0.0654 0.0459 -0.0471 84 O23 2pz 0.1827 -0.0379 0.1127 0.2318 0.2944 -0.4738 0.2031 -0.0425 0.3205 -0.0078 85 O23 3d2- 0.0056 0.0004 0.0046 0.0020 -0.0019 0.0011 0.0002 0.0031 0.0004 -0.0011 86 O23 3d1- -0.0023 0.0009 0.0011 -0.0026 -0.0005 0.0014 -0.0038 0.0028 -0.0037 0.0003 87 O23 3d0 -0.0037 0.0054 -0.0047 -0.0013 0.0005 -0.0033 0.0021 -0.0008 -0.0009 0.0009 88 O23 3d1+ -0.0025 -0.0013 0.0000 -0.0004 -0.0031 -0.0001 0.0021 0.0017 -0.0016 0.0008 89 O23 3d2+ 0.0000 0.0035 -0.0026 -0.0011 0.0024 0.0007 -0.0016 -0.0011 0.0010 0.0021 90 N12 1s -0.0737 0.0034 -0.0391 0.0541 0.0098 0.0611 -0.0080 -0.0183 0.0066 0.0022 91 N12 2px 0.1744 -0.0092 0.0949 -0.1275 -0.0193 -0.1496 0.0203 0.0489 -0.0131 -0.0072 92 N12 2px 0.1975 -0.0093 0.1067 -0.1152 -0.0198 -0.1842 0.0011 0.1016 -0.1309 -0.0067 93 N12 2py 0.3154 -0.0141 0.1671 -0.2235 -0.0388 -0.2641 0.0386 0.0910 -0.0379 -0.0059 94 N12 2py 0.2807 -0.0235 0.1588 -0.1738 0.0052 -0.2635 0.0538 0.1062 -0.0401 -0.0119 95 N12 2pz 0.2604 -0.0139 0.1380 -0.1832 -0.0296 -0.2115 0.0296 0.0759 -0.0351 -0.0120 96 N12 2pz 0.2769 -0.0066 0.1485 -0.2192 -0.0472 -0.2509 0.0235 0.0953 -0.0045 -0.0049 97 N3 1s -0.0016 -0.0036 -0.0008 -0.0011 0.0066 0.0023 -0.0047 0.0274 -0.1017 0.0002 98 N3 2px -0.0064 -0.0103 -0.0039 -0.0031 0.0188 0.0103 -0.0123 0.0696 -0.2673 -0.0007 99 N3 2px 0.0242 -0.0095 0.0083 -0.0456 0.0015 0.0035 -0.0074 0.0809 -0.1981 -0.0001 100 N3 2pz 0.0032 0.0197 0.0031 0.0120 -0.0351 -0.0128 0.0224 -0.1623 0.5506 -0.0012 101 N3 2pz 0.0051 0.0152 0.0029 0.0002 -0.0288 -0.0041 0.0344 -0.1756 0.5165 0.0016 102 N45 1s 0.0190 0.0030 -0.0097 0.0780 0.0159 -0.0648 -0.0848 0.0014 0.0006 -0.0004 103 N45 2px -0.0460 -0.0166 0.0181 -0.1867 -0.0425 0.1582 0.2100 -0.0031 -0.0056 0.0010 104 N45 2px -0.0657 -0.0041 0.0258 -0.1758 0.0241 0.1853 0.3267 -0.0211 0.0163 -0.0001 105 N45 2py -0.0784 -0.0072 0.0386 -0.3274 -0.0539 0.2761 0.3670 -0.0040 -0.0090 0.0018 106 N45 2py -0.0740 -0.0242 0.0329 -0.2759 -0.0486 0.2553 0.3146 0.0080 -0.0423 -0.0005 107 N45 2pz 0.0675 0.0179 -0.0445 0.2614 0.0462 -0.2259 -0.3066 0.0034 0.0076 -0.0024 108 N45 2pz 0.0617 -0.0092 -0.0130 0.3365 0.0886 -0.2929 -0.3807 0.0114 0.0023 -0.0026 109 N6 1s 0.0119 -0.0049 -0.0015 0.0380 0.0560 -0.0160 0.0658 -0.0011 0.0006 -0.0016 110 N6 2px 0.0583 -0.0230 -0.0018 0.1802 0.2768 -0.0772 0.3279 -0.0030 -0.0009 -0.0078 111 N6 2px 0.0609 -0.0318 0.0019 0.1543 0.2971 -0.0763 0.3968 -0.0005 -0.0001 -0.0089 112 N6 2pz 0.0411 -0.0215 -0.0086 0.1235 0.1985 -0.0549 0.2392 -0.0016 -0.0009 -0.0057 113 N6 2pz 0.0356 -0.0185 0.0022 0.1611 0.2305 -0.0670 0.2693 -0.0097 0.0110 -0.0061 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1996 -0.1743 -0.1698 -0.1494 -0.1197 -0.1090 -0.1042 Occ. No. 1.0000 2.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0025 0.0039 0.0657 0.0052 0.0085 -0.0038 -0.0014 -0.0353 -0.0035 -0.0191 2 FE1 1s 0.0040 0.0050 0.1549 0.0136 0.0204 -0.0073 -0.0023 -0.0762 -0.0097 -0.0438 3 FE1 1s 0.0103 0.0022 0.1309 0.0010 0.0142 -0.0108 -0.0068 -0.0975 0.0001 -0.0421 4 FE1 1s -0.0389 -0.0091 -0.8468 -0.0699 -0.0766 0.0397 0.0108 0.8101 0.0612 0.2469 5 FE1 1s -0.0071 -0.0156 0.7997 -1.7695 0.2343 -1.1618 0.5680 0.2080 2.8469 1.5942 6 FE1 1s -0.0010 -0.0105 -0.0136 -0.0877 -0.2692 0.4165 -0.4054 -1.9985 2.7245 0.1969 7 FE1 2px -0.0001 -0.0061 -0.0077 0.0009 0.0026 -0.0010 0.0022 0.0019 0.0001 -0.0015 8 FE1 2px -0.0007 -0.0438 -0.0566 0.0065 0.0190 -0.0071 0.0158 0.0140 0.0006 -0.0109 9 FE1 2px -0.0013 -0.0163 -0.0127 0.0032 -0.0110 -0.0020 0.0067 0.0129 0.0017 -0.0104 10 FE1 2px -0.0045 0.0598 0.2452 -0.0263 0.2276 0.0120 -0.1751 -0.2504 -0.1535 0.3875 11 FE1 2px 0.0018 0.0362 0.2821 -0.1508 -0.4864 0.1379 -1.6456 0.7409 0.2389 -0.5827 12 FE1 2pz 0.0004 -0.1041 0.0074 -0.0045 0.0006 0.0037 0.0020 0.0005 0.0034 0.0023 13 FE1 2pz 0.0029 -0.6935 0.0550 -0.0331 0.0046 0.0273 0.0146 0.0036 0.0253 0.0169 14 FE1 2pz -0.0019 -0.3591 -0.0294 -0.0118 -0.0066 0.0056 -0.0023 0.0078 0.0140 0.0190 15 FE1 2pz 0.0171 0.0822 0.0962 0.1309 0.0504 -0.0611 0.0253 -0.0949 -0.2459 -0.1506 16 FE1 2pz -0.0053 0.0372 -0.4560 0.9017 -0.1516 -0.1951 -0.5258 0.1485 -1.2846 -0.5160 17 FE1 3d0 -0.6221 0.0045 0.0456 -0.0092 0.0033 0.0088 0.0057 -0.0154 0.0082 -0.0019 18 FE1 3d0 -0.1512 -0.0005 -0.0150 0.0101 -0.0044 0.0065 -0.0009 0.0048 -0.0070 -0.0038 19 FE1 3d0 0.0041 -0.0466 -0.1656 0.0697 -0.0048 0.1442 0.0047 0.0485 0.0065 0.0128 20 FE1 3d1+ 0.4682 -0.0240 -0.0484 0.0154 -0.0052 -0.0200 0.0116 0.0043 -0.0196 0.0190 21 FE1 3d1+ 0.1099 -0.0094 0.0171 -0.0004 -0.0143 0.0000 0.0013 0.0068 0.0087 -0.0186 22 FE1 3d1+ -0.0122 0.0072 0.0149 -0.0023 0.0822 0.0434 0.3627 -0.0444 0.0699 -0.1216 23 FE1 3d2+ 0.4536 0.0038 -0.0004 -0.0037 0.0109 0.0046 0.0035 0.0030 0.0073 -0.0110 24 FE1 3d2+ 0.1037 -0.0015 -0.0074 0.0022 0.0022 -0.0078 0.0039 -0.0085 -0.0105 0.0234 25 FE1 3d2+ -0.0073 0.0021 -0.0013 -0.0296 -0.0167 0.0898 -0.1270 0.2341 0.1960 -0.4807 26 FE1 4f0 0.0009 -0.0005 0.0005 0.0004 0.0003 -0.0001 0.0002 -0.0004 -0.0006 -0.0005 27 FE1 4f1+ 0.0004 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0003 0.0005 28 FE1 4f2+ -0.0006 -0.0007 0.0002 -0.0001 -0.0002 0.0002 -0.0007 0.0000 0.0001 0.0001 29 FE1 4f3+ -0.0005 -0.0001 0.0003 0.0003 0.0002 -0.0006 -0.0002 -0.0002 -0.0004 -0.0003 30 FE2 1s -0.0014 0.0017 0.0073 0.0194 0.0030 -0.0069 -0.0042 -0.0140 -0.0128 -0.0102 31 FE2 1s -0.0027 0.0049 0.0197 0.0440 0.0060 -0.0120 -0.0081 -0.0310 -0.0282 -0.0241 32 FE2 1s -0.0060 -0.0027 0.0004 0.0368 0.0085 -0.0253 -0.0135 -0.0305 -0.0290 -0.0159 33 FE2 1s 0.0169 0.0312 -0.1171 -0.2103 -0.0505 -0.0861 -0.0061 0.1618 0.3946 0.1462 34 FE2 1s 0.0041 0.0021 -1.1078 1.6876 -0.1335 0.7912 -0.5846 0.6426 -1.6173 -0.3306 35 FE2 1s 0.0007 0.0169 -0.0649 -0.6104 0.0070 -0.1854 0.2353 0.8612 -3.5514 -1.1156 36 FE2 2px -0.0007 0.0003 -0.0006 -0.0005 0.0030 0.0002 -0.0012 0.0005 0.0005 -0.0002 37 FE2 2px -0.0049 0.0022 -0.0047 -0.0037 0.0216 0.0011 -0.0089 0.0038 0.0037 -0.0011 38 FE2 2px -0.0019 -0.0003 -0.0008 -0.0013 -0.0056 -0.0022 -0.0051 0.0069 0.0053 -0.0058 39 FE2 2px 0.0082 -0.0145 -0.0184 0.0098 0.2105 0.0520 0.0537 -0.1546 -0.1621 0.2690 40 FE2 2px -0.0012 -0.0074 -0.0572 0.1766 -1.0444 -0.3632 1.8069 -0.3361 0.2058 -0.1660 41 FE2 2pz 0.0001 0.0002 0.0015 0.0000 0.0003 -0.0033 -0.0004 -0.0017 -0.0004 -0.0016 42 FE2 2pz 0.0009 0.0018 0.0112 0.0002 0.0021 -0.0238 -0.0031 -0.0126 -0.0031 -0.0118 43 FE2 2pz -0.0001 -0.0005 0.0045 0.0285 -0.0007 0.0108 0.0019 -0.0103 -0.0265 -0.0231 44 FE2 2pz 0.0209 0.0433 0.0120 -0.2446 0.0324 -0.3185 -0.0888 0.0399 0.3090 0.2389 45 FE2 2pz 0.0065 0.0196 -0.2992 0.8161 -0.1993 1.6508 0.0968 0.3738 -2.1327 -0.7401 46 FE2 3d0 0.0470 -0.0012 0.0059 0.0187 0.0011 0.0204 0.0010 -0.0031 -0.0350 -0.0189 47 FE2 3d0 0.0222 0.0055 0.0157 0.0000 0.0068 0.0039 0.0040 0.0075 -0.0069 -0.0137 48 FE2 3d0 -0.0005 0.0317 0.1600 -0.1543 -0.0391 0.0251 0.0235 -0.0853 0.0152 0.2063 49 FE2 3d1+ -0.0003 -0.0198 0.0122 0.0007 -0.0164 -0.0011 -0.0755 -0.0200 -0.0595 0.1379 50 FE2 3d1+ 0.0023 -0.0103 0.0043 -0.0001 0.0083 0.0007 -0.0624 -0.0212 -0.0505 0.1153 51 FE2 3d1+ 0.0027 0.0015 -0.0244 0.0235 -0.1455 -0.0723 0.3482 -0.1076 -0.0048 0.0893 52 FE2 3d2+ 0.0099 0.0176 0.0060 -0.0020 0.0021 -0.0011 -0.0715 -0.0068 -0.0411 0.0929 53 FE2 3d2+ 0.0035 0.0036 0.0023 -0.0037 0.0050 -0.0045 -0.0538 -0.0101 -0.0339 0.0847 54 FE2 3d2+ 0.0072 -0.0146 0.0082 0.0341 -0.0796 0.0193 0.2061 0.0886 0.1448 -0.3840 55 FE2 4f0 -0.0002 0.0000 -0.0004 -0.0005 -0.0001 0.0005 0.0002 0.0008 -0.0002 0.0007 56 FE2 4f1+ -0.0001 0.0004 0.0000 0.0000 -0.0001 -0.0001 -0.0002 -0.0004 -0.0006 0.0012 57 FE2 4f2+ 0.0000 -0.0002 0.0000 -0.0001 0.0001 0.0000 -0.0004 0.0003 0.0000 -0.0002 58 FE2 4f3+ 0.0001 0.0000 -0.0001 0.0004 0.0000 -0.0004 -0.0001 -0.0003 0.0002 -0.0002 59 H1 1s -0.0138 -0.0260 -0.0123 -0.0201 -0.0165 0.0219 -0.0050 0.0220 -0.0017 0.0716 60 H1 1s -0.0051 0.0055 0.0753 0.0335 -0.0244 -0.0224 0.0384 0.0082 0.0465 -0.2376 61 H23 1s -0.0044 0.0448 -0.0493 -0.0560 0.0136 0.0604 0.0384 0.0820 0.0774 -0.0022 62 H23 1s 0.0035 0.0124 0.0429 0.0246 0.0848 0.0553 0.0306 -0.0363 -0.0906 0.0791 63 O1 1s -0.0090 -0.0088 -0.0150 -0.0425 -0.0543 0.0362 -0.0076 0.0296 -0.0001 0.0857 64 O1 1s 0.0161 0.0167 0.0309 0.1418 0.2496 -0.1253 0.0007 -0.1483 -0.0613 -0.2016 65 O1 2px -0.0281 -0.0580 -0.0096 0.0176 0.0689 -0.0045 0.0107 0.0123 0.0255 -0.0883 66 O1 2px -0.0327 -0.0574 -0.0503 0.0033 0.1178 -0.0293 -0.0044 -0.0011 0.0358 -0.0542 67 O1 2px -0.0062 -0.0294 -0.1924 -0.1898 0.1606 0.0804 -0.2481 -0.0761 -0.3107 1.6401 68 O1 2pz -0.0297 0.1048 0.0134 -0.0095 0.0044 -0.0193 0.0529 -0.0122 -0.0170 0.0141 69 O1 2pz -0.0229 0.0870 0.0248 -0.0192 0.0086 -0.0118 0.0837 -0.0075 -0.0186 0.0034 70 O1 2pz 0.0037 -0.0482 -0.2906 0.2945 -0.0915 -0.0483 0.2445 -0.1491 -0.1224 0.0010 71 O1 3d0 0.0007 0.0018 0.0012 0.0000 -0.0040 -0.0016 -0.0008 -0.0010 -0.0002 0.0000 72 O1 3d1+ -0.0001 -0.0021 -0.0013 0.0011 -0.0002 0.0006 -0.0034 -0.0004 -0.0009 0.0005 73 O1 3d2+ -0.0009 -0.0010 -0.0001 0.0016 0.0041 -0.0012 -0.0002 0.0002 0.0005 0.0003 74 O23 1s 0.0004 0.0688 -0.1048 -0.0966 0.0301 0.0898 0.0466 0.0919 0.0765 0.0162 75 O23 1s 0.0057 -0.0847 0.3551 0.3415 -0.1751 -0.3302 -0.1646 -0.3164 -0.2571 -0.2057 76 O23 2px 0.1164 0.0062 -0.0474 -0.0432 0.1219 0.0330 0.0029 -0.0537 0.0023 0.0750 77 O23 2px 0.0995 0.0032 -0.0141 -0.0312 0.1067 0.0552 0.0105 -0.0732 -0.0212 0.0973 78 O23 2px 0.0144 -0.0295 0.1222 0.2309 0.4244 0.1570 -0.0891 -0.0352 -0.3776 -0.4695 79 O23 2py -0.0583 -0.1545 0.0195 -0.0592 0.0081 0.0547 0.0242 0.0486 0.0906 -0.1189 80 O23 2py -0.0464 -0.1276 0.0604 -0.0480 0.0888 0.1211 0.0509 0.0493 0.0704 -0.1656 81 O23 2py -0.0025 -0.0053 0.3005 0.4157 0.0454 -0.2465 -0.2504 -0.9932 -1.2296 1.0944 82 O23 2pz -0.0434 -0.1894 0.1114 -0.0550 0.0210 0.0096 -0.0286 0.0244 0.0033 -0.0287 83 O23 2pz -0.0360 -0.1485 0.1691 -0.0840 0.0243 0.0231 -0.0340 0.0398 0.0028 -0.0364 84 O23 2pz -0.0108 -0.0588 -0.5655 0.5008 0.1163 -0.0204 -0.5340 -0.0783 -0.0801 -0.2906 85 O23 3d2- -0.0005 0.0028 -0.0008 0.0031 -0.0040 -0.0034 -0.0004 0.0023 0.0004 0.0034 86 O23 3d1- 0.0006 0.0002 -0.0011 -0.0015 -0.0001 -0.0018 -0.0006 0.0040 -0.0007 0.0017 87 O23 3d0 0.0001 -0.0030 -0.0038 0.0007 0.0037 -0.0039 -0.0013 -0.0016 -0.0009 -0.0015 88 O23 3d1+ 0.0001 0.0013 0.0003 -0.0016 0.0011 -0.0002 -0.0039 0.0031 -0.0012 0.0035 89 O23 3d2+ -0.0010 -0.0003 0.0032 -0.0016 -0.0010 0.0014 -0.0015 -0.0051 -0.0036 0.0058 90 N12 1s -0.0009 0.0228 0.0617 -0.0025 0.0237 0.0049 0.0187 -0.0173 0.0002 -0.0125 91 N12 2px 0.0081 -0.0567 -0.0198 -0.0215 -0.0594 0.0249 -0.0660 0.0388 0.0045 0.0510 92 N12 2px 0.0061 -0.0743 -0.0581 -0.0003 -0.0350 0.0201 -0.0687 -0.0133 -0.0762 0.2888 93 N12 2py 0.0056 -0.1049 -0.1594 -0.0085 -0.0110 0.0059 0.0431 0.0841 0.0085 0.0375 94 N12 2py 0.0053 -0.0927 -0.2271 0.0137 0.0430 0.0498 0.1682 0.2205 0.0544 -0.0339 95 N12 2pz 0.0025 -0.0866 -0.1816 0.0425 -0.0196 -0.0564 -0.0289 0.0524 -0.0550 0.0417 96 N12 2pz 0.0080 -0.0909 -0.3032 0.0736 -0.0014 -0.1094 0.0032 0.0873 -0.1474 0.1293 97 N3 1s 0.0022 -0.0012 0.0624 -0.0025 -0.0050 0.0036 -0.0040 -0.0029 0.0012 -0.0086 98 N3 2px -0.0023 -0.0023 -0.0649 0.0422 -0.0212 -0.0522 -0.0185 0.0547 -0.0342 -0.0255 99 N3 2px 0.0003 -0.0128 -0.1703 0.0656 0.0183 -0.1099 0.0428 0.0562 -0.0808 -0.0219 100 N3 2pz -0.0105 0.0069 -0.2278 0.0101 0.0083 -0.0159 0.0099 0.0734 -0.0138 0.0161 101 N3 2pz -0.0114 0.0064 -0.3936 0.0229 -0.0041 -0.0421 0.0085 0.1992 -0.0234 -0.0089 102 N45 1s -0.0023 -0.0001 0.0070 0.0331 0.0110 0.0187 -0.0089 -0.0114 -0.0265 -0.0064 103 N45 2px 0.0058 0.0003 -0.0072 -0.0125 -0.0584 0.0135 0.0584 -0.0102 -0.0107 0.0617 104 N45 2px 0.0040 0.0076 0.0056 -0.0007 -0.0284 0.0970 0.0455 -0.0756 -0.1516 0.2765 105 N45 2py 0.0095 0.0016 -0.0183 -0.0407 0.0135 0.0445 -0.0170 0.0675 0.0372 -0.0264 106 N45 2py 0.0082 0.0017 0.0137 -0.0061 0.0496 0.2029 -0.0402 0.1675 0.0274 -0.2134 107 N45 2pz -0.0084 -0.0014 0.0089 0.0478 -0.0121 0.0652 0.0081 0.0048 -0.1032 -0.0447 108 N45 2pz -0.0151 -0.0017 0.0245 0.0400 -0.0482 -0.0947 -0.0389 -0.0882 -0.1183 0.0545 109 N6 1s 0.0002 -0.0002 0.0043 0.0184 -0.0101 0.0085 0.0092 -0.0049 -0.0096 -0.0141 110 N6 2px 0.0011 -0.0023 0.0112 0.0236 -0.0084 -0.0235 -0.0021 -0.0146 0.0015 -0.0465 111 N6 2px 0.0035 -0.0053 -0.0058 0.0022 0.0775 -0.0725 -0.0845 -0.0082 0.0629 -0.1371 112 N6 2pz 0.0002 -0.0014 0.0044 0.0226 0.0092 0.0414 0.0034 -0.0093 -0.0668 0.0052 113 N6 2pz -0.0013 -0.0006 0.0078 0.0083 0.0556 0.0071 -0.0257 -0.0515 -0.0946 0.0605 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0721 -0.0568 -0.0554 -0.0385 -0.0305 -0.0272 -0.0216 -0.0160 -0.0095 0.0125 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0105 -0.0099 -0.0087 0.0170 0.0101 -0.0176 -0.0159 0.0292 -0.0458 0.0803 2 FE1 1s 0.0218 -0.0185 -0.0194 0.0246 0.0129 -0.0439 -0.0353 0.0618 -0.0902 0.1728 3 FE1 1s 0.0340 -0.0391 -0.0223 0.0969 0.0658 -0.0287 -0.0416 0.0914 -0.1671 0.2350 4 FE1 1s 0.2066 0.5027 -0.3058 -1.1123 -1.2071 -0.6181 0.1605 -0.3203 2.0678 -1.4912 5 FE1 1s -1.8648 2.0122 -0.0818 0.0911 1.4187 1.1934 1.5850 -3.8728 -1.9924 1.8286 6 FE1 1s -2.0201 1.7651 -0.1038 -0.8404 -0.2401 0.7718 0.4731 -1.8499 -0.2960 0.4703 7 FE1 2px -0.0035 0.0011 -0.0006 -0.0026 0.0038 -0.0010 0.0015 0.0015 -0.0012 -0.0024 8 FE1 2px -0.0257 0.0085 -0.0041 -0.0188 0.0281 -0.0074 0.0109 0.0112 -0.0090 -0.0176 9 FE1 2px -0.0091 0.0023 -0.0125 -0.0053 0.0195 0.0029 0.0009 0.0056 0.0084 0.0052 10 FE1 2px 0.0440 -0.0672 0.1977 0.1510 -0.5957 -0.0046 0.0764 -0.0603 -0.1275 0.0422 11 FE1 2px -0.1473 0.5002 1.0773 -0.0235 0.3416 -0.8344 0.5494 0.5975 -1.2779 -0.7810 12 FE1 2pz 0.0038 -0.0024 0.0001 -0.0024 -0.0006 -0.0082 0.0021 0.0003 0.0034 -0.0025 13 FE1 2pz 0.0277 -0.0176 0.0009 -0.0179 -0.0043 -0.0605 0.0152 0.0024 0.0251 -0.0188 14 FE1 2pz 0.0175 -0.0223 0.0097 0.0118 0.0156 -0.0016 0.0156 -0.0294 -0.0085 -0.0026 15 FE1 2pz -0.3942 0.2542 0.0610 -0.0080 0.1482 0.4877 -0.2317 0.4607 -0.3612 -0.3342 16 FE1 2pz 2.2741 -1.4131 -0.4427 0.8262 -0.2992 -2.2436 -0.5175 2.0510 1.2000 -0.7832 17 FE1 3d0 -0.0101 -0.0232 0.0015 0.0611 0.0243 -0.0071 0.0073 -0.0001 0.0073 -0.0225 18 FE1 3d0 0.0059 -0.0038 -0.0024 0.0076 -0.0032 -0.0178 0.0193 -0.0272 0.0477 -0.0268 19 FE1 3d0 -0.0699 -0.3163 0.2999 -0.2545 -0.1529 0.5881 -0.1355 -0.2270 -0.4004 0.7637 20 FE1 3d1+ -0.0524 0.0039 0.0034 -0.0031 -0.0047 -0.0102 0.0099 0.0143 0.0019 0.0158 21 FE1 3d1+ -0.0055 -0.0004 0.0077 -0.0013 0.0159 -0.0150 0.0037 0.0049 -0.0053 -0.0050 22 FE1 3d1+ 0.1514 -0.0947 -0.2822 0.1326 -0.2454 0.2380 -0.1295 -0.0931 0.2523 0.1513 23 FE1 3d2+ -0.0251 -0.0058 0.0204 0.0088 0.0152 -0.0378 0.0062 0.0164 -0.0037 -0.0015 24 FE1 3d2+ -0.0171 0.0018 0.0025 -0.0148 0.0166 -0.0079 0.0156 0.0040 -0.0029 -0.0074 25 FE1 3d2+ 0.1637 -0.0251 0.0295 0.2678 -0.5250 0.1030 -0.2134 -0.0825 -0.0132 0.1301 26 FE1 4f0 -0.0006 0.0009 -0.0006 -0.0001 -0.0002 0.0006 -0.0007 0.0012 -0.0016 0.0010 27 FE1 4f1+ 0.0004 -0.0002 -0.0007 -0.0002 0.0000 -0.0001 0.0002 0.0004 -0.0009 -0.0002 28 FE1 4f2+ 0.0013 0.0003 0.0000 0.0002 -0.0001 0.0016 -0.0008 -0.0012 0.0011 0.0000 29 FE1 4f3+ 0.0004 0.0008 -0.0006 -0.0011 -0.0009 0.0000 -0.0007 0.0003 -0.0003 0.0016 30 FE2 1s -0.0076 0.0012 0.0094 -0.0055 0.0077 0.0077 -0.0014 -0.0048 -0.0275 0.0132 31 FE2 1s -0.0154 -0.0044 0.0268 -0.0231 0.0136 0.0115 -0.0031 -0.0114 -0.0478 0.0331 32 FE2 1s -0.0216 0.0294 0.0001 0.0298 0.0324 0.0402 -0.0019 -0.0103 -0.1164 0.0136 33 FE2 1s 0.3555 -0.5515 0.3979 -0.9231 -0.4516 -0.7165 0.1565 -0.4618 1.1009 0.5563 34 FE2 1s 2.7450 -2.5101 -0.3842 1.9686 -0.3303 -1.2132 -1.7453 4.2715 -0.3257 -0.4562 35 FE2 1s 1.4417 -1.5012 0.2303 0.4345 0.0771 -0.4747 -0.4656 1.8276 0.7231 -0.9198 36 FE2 2px -0.0017 0.0001 0.0002 -0.0014 0.0051 -0.0029 -0.0019 0.0007 -0.0012 -0.0011 37 FE2 2px -0.0126 0.0006 0.0017 -0.0101 0.0374 -0.0213 -0.0138 0.0053 -0.0086 -0.0080 38 FE2 2px -0.0112 -0.0019 0.0126 0.0008 0.0066 -0.0230 -0.0062 0.0039 -0.0238 -0.0049 39 FE2 2px 0.1411 0.0032 -0.2957 -0.0239 -0.1507 0.4544 0.3367 -0.0176 0.4943 0.1719 40 FE2 2px 0.3768 0.1556 -0.6144 -0.6807 1.8701 0.1594 -0.7506 -0.2744 0.3573 -0.1682 41 FE2 2pz -0.0023 0.0014 -0.0026 0.0048 0.0002 0.0039 -0.0037 0.0057 -0.0010 0.0004 42 FE2 2pz -0.0164 0.0105 -0.0192 0.0351 0.0012 0.0280 -0.0270 0.0417 -0.0070 0.0029 43 FE2 2pz -0.0151 -0.0007 0.0037 -0.0048 -0.0072 0.0212 -0.0017 -0.0107 0.0217 0.0078 44 FE2 2pz 0.2929 -0.0654 0.0883 -0.2312 0.0436 -0.5852 0.0525 0.1051 -0.2180 0.0538 45 FE2 2pz 0.9124 -0.9923 -0.2451 0.6343 -0.2139 0.2520 -1.2121 3.3554 0.3236 -1.1794 46 FE2 3d0 -0.0089 0.0398 -0.0470 0.0754 0.0108 -0.0112 0.0187 -0.0448 -0.0233 0.0428 47 FE2 3d0 0.0041 0.0338 -0.0477 0.0395 -0.0305 -0.0333 0.0149 -0.0199 0.0453 0.0009 48 FE2 3d0 -0.0683 0.0596 0.3309 -0.5172 0.5484 -0.0165 -0.1934 0.6049 -0.9196 -0.1670 49 FE2 3d1+ -0.0960 -0.0554 0.0216 -0.0012 0.0494 -0.1194 -0.5051 -0.1483 -0.0129 -0.0734 50 FE2 3d1+ -0.0700 -0.0408 0.0130 -0.0029 0.0285 -0.0749 -0.3356 -0.0990 -0.0129 -0.0526 51 FE2 3d1+ 0.0591 0.0644 -0.2589 -0.1589 0.2186 0.0978 0.1611 0.0756 0.0605 -0.1881 52 FE2 3d2+ -0.0972 -0.0852 -0.0696 -0.0390 0.0670 -0.0815 -0.3535 -0.1067 -0.0174 -0.0703 53 FE2 3d2+ -0.0693 -0.0449 -0.0408 -0.0290 0.0415 -0.0582 -0.2203 -0.0645 -0.0160 -0.0601 54 FE2 3d2+ 0.1230 -0.0837 0.1105 0.1073 0.0116 0.0832 -0.3653 -0.2017 0.1488 0.2917 55 FE2 4f0 0.0005 0.0011 -0.0005 0.0002 -0.0011 -0.0016 0.0004 -0.0018 0.0014 -0.0011 56 FE2 4f1+ -0.0002 0.0008 0.0009 0.0000 0.0015 -0.0009 -0.0014 0.0000 0.0005 0.0007 57 FE2 4f2+ -0.0006 -0.0005 -0.0014 -0.0006 0.0016 -0.0002 0.0005 -0.0001 0.0002 0.0006 58 FE2 4f3+ 0.0002 -0.0004 0.0008 -0.0005 -0.0008 0.0004 0.0000 0.0008 0.0007 0.0003 59 H1 1s -0.0145 -0.0333 -0.0118 -0.0529 -0.0312 -0.0395 -0.0074 -0.0022 0.0496 -0.0071 60 H1 1s 0.0307 0.0599 0.1168 -0.1770 0.2033 -0.2360 -0.1897 -0.1814 0.1454 -0.2968 61 H23 1s 0.0920 0.0111 0.0654 -0.1408 -0.0403 -0.0425 0.0303 -0.0206 0.0718 -0.0804 62 H23 1s 0.0936 -0.0074 0.1554 -0.5013 -0.2875 -0.2098 0.4415 -0.2044 0.5880 -0.5680 63 O1 1s -0.0053 -0.0333 -0.0151 0.0062 -0.0476 -0.0199 -0.0190 -0.0386 0.0506 -0.0275 64 O1 1s -0.0381 0.0734 0.0256 -0.0314 0.1084 0.0183 0.0596 0.1028 -0.1660 0.1357 65 O1 2px 0.0247 0.0437 0.0221 0.0674 0.0444 0.0192 -0.0613 -0.0660 0.0032 -0.1192 66 O1 2px 0.0498 0.0605 0.0410 0.1236 0.0543 0.0875 -0.0640 -0.0964 -0.0458 -0.1617 67 O1 2px -0.2129 -0.7425 -0.4146 -0.3929 -1.4031 -0.0912 0.6789 0.2220 0.5480 1.1230 68 O1 2pz -0.0295 0.0474 -0.0388 0.0125 -0.0637 -0.0812 -0.0679 0.0324 -0.0672 -0.0076 69 O1 2pz -0.0355 0.0944 -0.1075 0.0399 -0.1165 -0.1078 -0.0706 0.1045 -0.0581 -0.0302 70 O1 2pz 0.2308 -0.7836 0.0839 -0.2560 0.8128 0.7104 -0.4022 -0.7499 0.6234 1.0106 71 O1 3d0 0.0026 0.0010 0.0005 0.0037 -0.0033 0.0029 -0.0020 -0.0016 -0.0006 0.0022 72 O1 3d1+ -0.0004 -0.0042 0.0007 -0.0002 0.0040 0.0011 -0.0068 -0.0049 -0.0001 0.0064 73 O1 3d2+ 0.0009 0.0002 0.0021 -0.0088 0.0010 -0.0049 -0.0034 -0.0015 0.0049 -0.0051 74 O23 1s 0.0577 0.0170 0.0187 -0.0261 0.0332 -0.0432 0.0724 -0.0230 0.0568 -0.1113 75 O23 1s -0.1594 -0.0044 -0.0599 0.0948 -0.0971 0.1025 -0.2447 0.0494 -0.1583 0.5288 76 O23 2px 0.1071 0.0643 0.0783 -0.1269 0.1162 -0.0131 -0.0264 0.0278 -0.0845 -0.0384 77 O23 2px 0.1623 0.1173 0.1337 -0.2448 0.1709 -0.0333 -0.0120 0.0205 -0.0815 -0.1293 78 O23 2px -0.6999 -0.6998 -0.6970 1.5090 -2.2214 0.7689 -0.1502 -0.3372 1.1397 1.0051 79 O23 2py 0.0687 -0.0420 0.0559 -0.0997 -0.0760 -0.0576 -0.1320 0.0030 -0.0275 0.1211 80 O23 2py 0.1040 -0.0135 0.0594 -0.2047 -0.2264 -0.0948 -0.1402 -0.0061 0.1355 0.1133 81 O23 2py -0.9669 0.2298 -0.4906 0.5402 0.4555 0.6679 1.1784 0.2183 0.0547 -1.2368 82 O23 2pz 0.0491 0.1293 -0.1454 0.0097 -0.0070 -0.0236 0.0094 0.0723 0.0452 0.0885 83 O23 2pz 0.0615 0.2323 -0.2474 0.0460 -0.0503 -0.0577 -0.0394 0.1665 0.1044 0.0836 84 O23 2pz 0.0803 -1.6504 1.5444 0.3234 -0.9373 0.3429 0.4240 -0.7035 -1.1236 1.1382 85 O23 3d2- 0.0039 -0.0002 0.0049 -0.0174 -0.0099 -0.0032 0.0077 -0.0030 0.0132 -0.0087 86 O23 3d1- -0.0020 0.0057 -0.0099 -0.0054 -0.0021 0.0015 -0.0063 -0.0005 0.0047 -0.0164 87 O23 3d0 -0.0049 0.0004 -0.0040 0.0041 0.0049 -0.0018 -0.0007 0.0031 -0.0019 0.0048 88 O23 3d1+ -0.0049 0.0073 0.0039 0.0014 0.0029 -0.0045 -0.0068 0.0018 0.0080 -0.0053 89 O23 3d2+ -0.0013 0.0006 -0.0020 0.0090 0.0062 0.0032 -0.0026 0.0013 -0.0090 0.0015 90 N12 1s -0.0096 0.0089 -0.0080 -0.0347 -0.0140 -0.0435 -0.0022 0.0276 -0.0015 0.0149 91 N12 2px 0.1257 -0.0041 -0.0105 0.0304 -0.0045 0.2359 -0.0231 -0.1649 0.1308 -0.0559 92 N12 2px 0.2278 -0.0311 0.0204 -0.0334 -0.0243 0.7134 -0.0284 -0.4565 0.3723 -0.1562 93 N12 2py -0.1436 -0.0628 0.0791 0.0888 0.0217 -0.0027 0.0454 -0.0426 0.0933 -0.0728 94 N12 2py -0.4066 -0.1894 0.2694 0.2017 -0.1581 0.1168 0.0011 -0.1084 0.3036 -0.1241 95 N12 2pz 0.0761 0.0892 -0.0781 -0.0959 -0.0613 0.1381 -0.0410 -0.0256 -0.1063 0.0159 96 N12 2pz 0.0497 0.2957 -0.1805 -0.2444 -0.1253 0.4270 -0.0869 -0.1383 -0.2441 -0.1367 97 N3 1s 0.0052 0.0083 -0.0013 -0.0107 -0.0132 -0.0163 -0.0100 0.0087 0.0110 0.0189 98 N3 2px -0.0858 0.0777 0.0096 -0.0353 -0.0406 0.0451 -0.0371 -0.0042 0.0566 0.0934 99 N3 2px -0.1465 0.1797 -0.0338 0.0370 -0.1753 0.1131 -0.1067 -0.0659 0.2295 0.2897 100 N3 2pz -0.0685 0.0401 0.0348 -0.0187 0.0271 0.0716 0.0232 -0.0260 -0.0114 -0.0567 101 N3 2pz -0.2424 0.1587 0.0827 -0.0381 0.0701 0.2166 0.0871 -0.0773 0.0006 -0.2267 102 N45 1s -0.0082 -0.0201 0.0335 -0.0493 0.0160 -0.0125 -0.0012 -0.0363 0.0005 0.0051 103 N45 2px 0.0665 0.1104 0.1291 0.1278 -0.2103 -0.0253 -0.0001 -0.0421 -0.0884 -0.0805 104 N45 2px 0.1490 0.3394 0.3722 0.2746 -0.6537 -0.0278 0.1315 -0.0931 -0.2774 -0.2804 105 N45 2py -0.0226 -0.0399 -0.1933 0.0098 -0.0015 -0.0198 0.1049 -0.0281 -0.0576 -0.0267 106 N45 2py -0.0602 -0.1740 -0.4138 -0.1083 0.0825 0.0053 0.2718 -0.1288 -0.2121 0.0825 107 N45 2pz -0.0214 -0.0118 -0.0675 -0.0601 0.0155 -0.1184 0.0431 -0.2943 -0.1536 0.0028 108 N45 2pz -0.0653 -0.1751 0.1674 -0.4904 0.3783 -0.4672 0.0822 -1.0360 -1.0340 0.0610 109 N6 1s 0.0079 -0.0055 0.0177 -0.0171 -0.0146 0.0048 0.0259 -0.0128 0.0036 0.0116 110 N6 2px -0.0016 -0.0760 0.0224 -0.0363 -0.1253 0.0550 0.0783 -0.0034 -0.0672 -0.0548 111 N6 2px 0.0481 -0.2282 -0.0069 0.0004 -0.4718 0.2218 0.3029 -0.0112 -0.0883 -0.1421 112 N6 2pz 0.0264 0.1055 0.0606 0.0346 0.0346 -0.0576 0.0788 -0.0696 0.0449 0.1422 113 N6 2pz 0.0967 0.2616 0.2577 0.0024 0.1656 -0.1572 0.3274 -0.2045 0.0083 0.5554 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0275 0.0577 0.0635 0.0950 0.0988 0.1132 0.1263 0.1602 0.1683 0.1843 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0408 -0.0293 -0.0437 0.0351 0.0043 -0.0247 0.0075 -0.0063 0.0021 0.0037 2 FE1 1s 0.0887 -0.0616 -0.0839 0.0806 0.0087 -0.0369 0.0158 -0.0123 0.0151 0.0099 3 FE1 1s 0.1184 -0.0913 -0.1785 0.0782 0.0149 -0.1537 0.0250 -0.0238 -0.0405 0.0032 4 FE1 1s -0.4806 0.2949 1.9759 1.2180 0.3254 2.6591 -0.4389 0.5823 0.1437 -0.0749 5 FE1 1s -2.3893 -3.3533 2.1389 8.7332 3.6187 -7.3941 6.3792 -0.3358 1.9341 2.8532 6 FE1 1s -0.9639 -0.5731 0.1133 0.8178 0.5048 -0.6346 0.6152 0.0162 0.2105 0.1214 7 FE1 2px -0.0012 -0.0116 -0.0008 0.0040 -0.0187 0.0001 -0.0026 0.0009 0.0012 -0.0005 8 FE1 2px -0.0091 -0.0858 -0.0062 0.0300 -0.1382 0.0010 -0.0195 0.0065 0.0088 -0.0042 9 FE1 2px -0.0082 -0.0531 0.0002 0.0101 -0.0738 0.0020 -0.0051 0.0229 0.0079 0.0167 10 FE1 2px 0.1407 1.3636 -0.1869 -0.0119 1.4403 -0.1418 0.1927 -0.2502 -0.1446 -0.4082 11 FE1 2px -0.5457 0.0117 0.0816 0.7166 -0.2468 -0.2048 -0.7915 -0.5495 0.0685 0.5730 12 FE1 2pz -0.0010 -0.0017 -0.0059 -0.0045 -0.0028 -0.0149 0.0028 0.0023 -0.0004 0.0015 13 FE1 2pz -0.0074 -0.0128 -0.0433 -0.0332 -0.0207 -0.1104 0.0204 0.0168 -0.0031 0.0114 14 FE1 2pz -0.0271 -0.0112 0.0055 -0.0030 0.0039 -0.0721 0.0355 0.0099 0.0266 0.0109 15 FE1 2pz 0.3189 0.7740 -0.0221 -1.1910 -0.4235 1.2407 -0.7812 -0.4643 -0.6732 -0.2675 16 FE1 2pz 1.9405 1.3057 -0.5664 -2.4409 -1.3818 1.8761 -1.9519 0.2319 -0.7632 -0.7313 17 FE1 3d0 0.0236 0.0008 0.0339 0.0437 -0.0151 0.0265 -0.0251 0.0370 -0.0752 -0.0316 18 FE1 3d0 -0.0281 -0.0344 0.0023 0.0810 0.0339 -0.0049 0.0035 0.0265 -0.0545 -0.0177 19 FE1 3d0 -0.2929 -0.0891 -0.1020 -0.8806 0.0952 -0.1761 0.6054 -0.8525 2.9884 0.7605 20 FE1 3d1+ 0.0214 -0.0046 -0.0059 0.0120 -0.0194 -0.0042 0.0004 -0.0293 -0.0307 0.0485 21 FE1 3d1+ 0.0045 0.0091 0.0117 -0.0170 0.0490 -0.0034 0.0051 -0.0130 -0.0234 0.0219 22 FE1 3d1+ -0.2971 -0.0881 0.0208 0.1261 -0.3988 -0.0793 -0.4348 0.9014 0.5139 -0.1848 23 FE1 3d2+ 0.0057 0.0052 0.0107 -0.0149 0.0494 0.0044 0.0355 -0.0381 -0.0467 0.0345 24 FE1 3d2+ 0.0243 -0.0060 -0.0048 -0.0031 -0.0251 0.0031 0.0508 -0.0411 -0.0237 -0.0206 25 FE1 3d2+ -0.4512 0.0568 0.0331 0.2136 -0.3007 -0.1275 -0.9373 0.5838 0.9777 -0.5388 26 FE1 4f0 -0.0001 -0.0004 0.0015 0.0008 0.0007 -0.0003 0.0010 -0.0002 0.0019 0.0000 27 FE1 4f1+ -0.0026 -0.0003 0.0008 0.0000 -0.0013 0.0003 -0.0007 0.0015 -0.0006 0.0024 28 FE1 4f2+ 0.0016 0.0009 -0.0002 -0.0004 0.0020 -0.0002 0.0005 -0.0021 -0.0005 -0.0013 29 FE1 4f3+ 0.0006 -0.0001 0.0000 0.0019 0.0001 0.0026 -0.0005 -0.0001 -0.0011 -0.0002 30 FE2 1s 0.0407 0.0222 0.0959 -0.0043 -0.0279 -0.0220 0.0073 0.0227 -0.0092 -0.0303 31 FE2 1s 0.0773 0.0422 0.1839 0.0060 -0.0530 -0.0252 0.0098 0.0457 -0.0260 -0.0592 32 FE2 1s 0.1463 0.0806 0.3469 -0.0800 -0.1048 -0.1617 0.0471 0.0762 0.0035 -0.1095 33 FE2 1s -0.7764 -0.7461 -1.7228 1.9839 0.9449 2.7791 -0.9310 0.0140 -1.2578 0.4461 34 FE2 1s 3.6987 3.8213 -1.5740 -10.0768 -4.2941 5.4090 -5.8344 0.1631 -1.2176 -2.8074 35 FE2 1s 0.6127 0.4711 -0.4111 -0.8753 -0.4463 0.4551 -0.5983 0.0384 -0.3749 -0.2224 36 FE2 2px -0.0017 0.0045 -0.0053 0.0008 -0.0046 0.0055 0.0135 0.0082 0.0015 -0.0017 37 FE2 2px -0.0125 0.0331 -0.0386 0.0059 -0.0336 0.0401 0.0987 0.0601 0.0110 -0.0126 38 FE2 2px -0.0201 0.0382 -0.0293 0.0018 -0.0371 0.0341 0.0731 0.0645 0.0124 0.0092 39 FE2 2px 0.3962 -0.9171 0.4813 -0.2096 0.4343 -0.4563 -1.0768 -0.8321 -0.1307 -0.3141 40 FE2 2px 0.5442 -0.1490 -0.1216 -0.3564 0.6022 0.3485 0.5618 0.5173 -0.1322 0.2859 41 FE2 2pz 0.0007 -0.0012 -0.0007 0.0087 0.0027 0.0098 -0.0014 -0.0025 0.0000 0.0009 42 FE2 2pz 0.0049 -0.0087 -0.0051 0.0634 0.0196 0.0714 -0.0106 -0.0186 0.0003 0.0064 43 FE2 2pz -0.0291 -0.0391 0.0121 0.1057 0.0415 0.0296 0.0200 -0.0048 0.0138 0.0042 44 FE2 2pz 0.7981 0.7405 0.2309 -1.2623 -0.7594 0.4199 -0.8061 0.3795 -1.2582 -0.4127 45 FE2 2pz 1.1325 1.2740 -0.9108 -2.9448 -1.2232 1.6661 -1.7390 -0.0908 -0.5971 -0.6983 46 FE2 3d0 0.0156 -0.0300 0.0127 0.0799 0.0260 0.0382 -0.0021 0.0299 -0.0249 -0.0228 47 FE2 3d0 -0.0008 -0.0418 -0.0179 0.0611 0.0270 0.0385 -0.0254 0.0318 -0.0372 -0.0298 48 FE2 3d0 0.6948 1.2683 0.1807 -1.5121 -0.8718 -0.0717 -0.1669 -0.7423 -0.4748 0.4826 49 FE2 3d1+ -0.0478 -0.0120 0.0271 0.0592 0.0012 -0.0864 -0.1327 -0.0616 0.0286 -0.0740 50 FE2 3d1+ -0.0281 -0.0169 0.0056 0.0395 -0.0234 -0.0384 -0.0654 -0.0210 0.0302 -0.0627 51 FE2 3d1+ 0.2035 -0.2117 0.0420 0.2426 0.0079 -0.0478 0.3592 -0.7673 -0.5879 0.1023 52 FE2 3d2+ -0.0232 -0.0223 0.0301 0.0586 0.0162 -0.0694 -0.0775 -0.1100 -0.0562 0.0223 53 FE2 3d2+ -0.0016 -0.0291 0.0177 0.0375 -0.0172 -0.0386 0.0006 -0.1003 -0.0453 -0.0233 54 FE2 3d2+ -0.0784 0.2711 -0.1227 -0.3737 0.1824 0.2079 -0.2421 1.0375 0.8596 -0.5747 55 FE2 4f0 -0.0011 -0.0007 -0.0002 0.0005 0.0004 -0.0006 0.0008 0.0005 0.0010 0.0002 56 FE2 4f1+ -0.0006 -0.0001 0.0007 -0.0006 -0.0005 0.0003 0.0006 0.0014 -0.0007 0.0027 57 FE2 4f2+ -0.0003 0.0004 -0.0003 -0.0006 -0.0009 0.0009 0.0006 0.0021 0.0006 0.0011 58 FE2 4f3+ 0.0005 -0.0008 0.0014 0.0023 0.0004 0.0017 0.0004 0.0005 -0.0006 0.0000 59 H1 1s -0.0583 0.0103 -0.0145 -0.0545 0.0073 -0.0469 -0.0167 0.0307 -0.0028 0.1707 60 H1 1s -0.3624 0.0515 -0.1534 -0.4851 0.0737 -0.5698 -0.3115 0.6666 -0.0940 1.9818 61 H23 1s -0.0297 -0.0039 -0.0980 -0.0789 -0.0028 -0.0786 0.0513 -0.1167 0.0972 -0.1570 62 H23 1s -0.1997 -0.1573 -0.8585 -0.4148 -0.0063 -0.9987 0.6682 -1.2484 0.3975 -2.1025 63 O1 1s -0.0393 0.0100 -0.0200 -0.0420 0.0438 -0.0563 -0.0315 -0.0073 -0.0301 0.0372 64 O1 1s 0.1728 -0.1403 0.0748 0.3939 -0.4702 0.5401 0.2682 0.1104 0.1061 -0.3257 65 O1 2px -0.0126 0.0011 -0.0331 -0.0034 0.0476 -0.0171 0.0088 -0.1108 -0.0160 -0.1586 66 O1 2px 0.0900 0.0436 -0.0248 -0.0564 0.1105 -0.0243 0.0584 -0.4085 -0.0110 -0.5044 67 O1 2px 0.3934 0.0437 0.3557 0.4107 -0.4092 0.9608 0.5134 -0.6596 0.0582 -1.6062 68 O1 2pz -0.0291 -0.0124 -0.0616 0.1088 -0.0424 -0.0614 -0.0601 -0.0766 0.0423 0.0429 69 O1 2pz -0.0555 -0.0078 -0.0651 0.2900 -0.1061 -0.1623 -0.1167 -0.1523 0.0979 0.0782 70 O1 2pz 0.5079 -1.7521 -0.4349 -2.6667 0.3412 1.5817 -0.4250 0.4308 0.3677 -0.5358 71 O1 3d0 0.0033 0.0015 0.0026 0.0074 0.0053 0.0093 -0.0092 0.0038 0.0058 -0.0121 72 O1 3d1+ -0.0003 -0.0153 -0.0089 -0.0025 0.0019 0.0017 -0.0063 -0.0046 -0.0005 -0.0001 73 O1 3d2+ -0.0073 0.0009 -0.0027 -0.0037 -0.0014 0.0013 -0.0033 0.0055 0.0062 0.0181 74 O23 1s -0.0750 -0.0247 -0.1049 -0.0412 -0.0262 -0.0629 0.0373 0.0403 -0.0247 -0.0428 75 O23 1s 0.3720 0.1867 0.5708 0.4168 0.4722 0.6811 -0.4573 -0.1553 -0.0128 0.3829 76 O23 2px 0.0747 -0.0242 -0.0431 0.0950 -0.0333 0.0143 -0.0615 0.0899 0.1485 -0.1564 77 O23 2px 0.1304 -0.0636 -0.1332 0.2186 0.0510 -0.0068 -0.1829 0.1691 0.2983 -0.3895 78 O23 2px -1.3923 0.0038 -0.3627 -0.8960 -1.2588 -0.8618 0.5316 0.6820 0.8336 -2.3187 79 O23 2py 0.1144 0.0122 0.0706 0.0442 0.0833 -0.0171 0.0704 -0.2541 -0.0659 -0.1485 80 O23 2py 0.1803 -0.0895 0.0391 0.2063 0.2486 -0.0906 0.2094 -0.6761 -0.2599 -0.5013 81 O23 2py 0.0143 -0.4367 -1.0069 -0.4903 0.3073 -1.7696 0.9637 -1.3603 -0.8197 -1.3397 82 O23 2pz 0.0560 -0.0719 -0.1227 -0.0055 0.1165 0.0205 0.1323 0.0049 0.1095 0.0562 83 O23 2pz 0.1303 -0.1495 -0.1250 0.0319 0.2655 0.0180 0.2814 0.0302 0.2086 0.0975 84 O23 2pz -1.2593 1.6025 -1.9201 -1.2749 -1.0374 1.6433 -2.1408 -0.4862 0.7923 -0.7350 85 O23 3d2- -0.0010 0.0040 -0.0064 -0.0105 0.0144 0.0000 0.0012 -0.0314 0.0042 0.0006 86 O23 3d1- 0.0059 -0.0074 0.0282 -0.0028 -0.0122 -0.0082 -0.0078 -0.0007 0.0023 -0.0036 87 O23 3d0 0.0039 -0.0028 0.0078 0.0198 -0.0001 0.0270 0.0017 -0.0001 -0.0186 0.0123 88 O23 3d1+ 0.0056 0.0060 0.0137 -0.0078 0.0048 0.0010 0.0122 0.0070 0.0014 -0.0030 89 O23 3d2+ 0.0105 0.0021 0.0078 0.0052 0.0213 -0.0063 -0.0089 -0.0101 -0.0211 0.0157 90 N12 1s 0.0267 -0.0284 -0.0400 -0.0011 -0.0625 -0.0183 -0.0317 -0.0088 -0.0116 -0.0071 91 N12 2px 0.0884 0.1536 -0.0283 0.0795 -0.1199 0.0249 0.0621 -0.0489 -0.0219 0.0831 92 N12 2px 0.4456 0.7794 -0.1046 0.1291 -0.3556 0.2653 0.5738 -0.6411 -0.1041 0.6778 93 N12 2py 0.0191 0.0151 0.0967 -0.0465 0.1044 0.0729 -0.0284 -0.0043 0.1037 -0.0424 94 N12 2py 0.0181 0.2705 0.4146 -0.4627 0.5417 0.5450 -0.3619 0.0421 1.3367 -0.1205 95 N12 2pz -0.2258 -0.0086 0.0534 -0.0792 0.0893 0.0511 0.0289 0.0436 -0.1657 -0.1093 96 N12 2pz -0.7217 0.1173 0.1834 -0.2877 0.5611 0.5268 -0.0699 0.3754 -1.6699 -0.6310 97 N3 1s 0.0144 0.0188 -0.0171 -0.0237 0.0304 -0.0065 0.0073 0.0271 -0.0120 -0.0035 98 N3 2px 0.1692 0.0319 -0.1182 0.0203 0.0078 -0.0773 -0.0114 0.0279 -0.0359 -0.0071 99 N3 2px 0.5284 0.2129 -0.4726 0.2488 0.2712 -0.5085 -0.1079 0.4549 -0.4815 -0.1770 100 N3 2pz -0.0051 -0.0122 -0.0140 0.0571 -0.0523 -0.0011 -0.0817 0.0547 -0.0543 0.0080 101 N3 2pz -0.0485 -0.1107 -0.0565 0.2937 -0.4439 0.1164 -0.4752 0.2257 -0.4083 -0.1682 102 N45 1s 0.0092 0.0031 0.0386 0.0194 -0.0025 -0.0279 0.0632 0.0363 -0.0058 -0.0146 103 N45 2px 0.0701 -0.1663 -0.0668 -0.0748 -0.0188 0.0957 0.0419 -0.0295 -0.0374 0.0898 104 N45 2px 0.3052 -0.8270 -0.1349 -0.2390 -0.1078 0.3683 0.3259 -0.6209 -0.4439 0.6705 105 N45 2py 0.0151 0.0723 -0.1419 -0.0106 0.0449 0.0743 -0.0658 -0.0463 0.0248 0.0104 106 N45 2py -0.0629 0.4456 -0.4802 -0.0338 0.2812 0.2631 -0.7292 -0.2206 0.5197 0.0687 107 N45 2pz 0.1077 0.0126 0.0564 -0.0681 -0.0125 0.0252 -0.0151 0.0256 0.0389 0.0198 108 N45 2pz 0.7083 0.6560 0.1365 -1.2171 -0.4762 0.3183 0.0481 0.1782 0.0630 0.0881 109 N6 1s -0.0022 -0.0105 0.0396 0.0122 0.0000 -0.0402 -0.0294 -0.0042 -0.0028 0.0052 110 N6 2px 0.0703 -0.0423 0.0526 0.0039 0.0072 -0.0351 0.0242 0.0336 0.0106 -0.0252 111 N6 2px 0.2664 -0.2879 0.3118 -0.0567 0.1414 -0.3291 -0.3086 0.2787 0.0312 -0.1466 112 N6 2pz -0.0550 0.0609 0.0658 -0.0279 -0.0664 -0.0053 -0.0072 -0.0717 -0.0009 -0.0388 113 N6 2pz -0.0816 0.3882 0.3785 -0.4203 -0.4248 -0.1767 -0.3897 -0.6246 -0.2281 0.0083 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2283 0.2613 0.2764 0.2950 0.3162 0.3920 0.6341 0.7240 0.7454 0.7653 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0055 0.0131 0.0684 0.0205 -0.0244 0.0225 0.0244 -0.0012 -0.0004 0.0127 2 FE1 1s -0.0071 0.0279 0.1328 0.0424 -0.0496 0.0550 0.0830 0.0043 -0.0128 0.0763 3 FE1 1s -0.0396 0.0444 0.2877 0.0754 -0.0951 0.0503 -0.0456 -0.0345 0.0508 -0.1600 4 FE1 1s 0.6871 -0.3194 -2.3382 -0.2831 0.5985 -1.2489 0.8126 0.1668 -0.2698 0.2505 5 FE1 1s -3.8857 -2.2193 -2.3165 -0.4466 0.5822 12.9227 0.3798 -1.0875 1.1099 -1.1044 6 FE1 1s -0.1242 -0.1617 -0.1244 -0.3168 0.2685 0.7881 -0.1074 -0.0709 0.0041 0.0113 7 FE1 2px 0.0028 0.0089 -0.0035 -0.0078 -0.0132 0.0030 0.0030 0.0148 -0.0076 -0.0022 8 FE1 2px 0.0209 0.0662 -0.0260 -0.0583 -0.0982 0.0222 0.0229 0.1122 -0.0579 -0.0171 9 FE1 2px 0.0238 0.0367 -0.0075 -0.0431 -0.0623 0.0059 -0.0166 -0.0865 0.0468 0.0157 10 FE1 2px -0.6593 -0.0748 0.1399 1.1869 1.7592 -0.2296 0.1132 0.5087 0.0331 -0.0546 11 FE1 2px -0.1499 -0.9250 0.3035 0.4812 0.8081 -0.4501 -0.0964 -0.5692 -0.0215 0.0439 12 FE1 2pz -0.0011 -0.0054 -0.0173 -0.0040 0.0046 0.0093 0.0167 0.0012 -0.0032 0.0058 13 FE1 2pz -0.0085 -0.0399 -0.1286 -0.0295 0.0344 0.0694 0.1262 0.0092 -0.0247 0.0444 14 FE1 2pz -0.0039 -0.0279 -0.1220 -0.0483 0.0509 -0.0041 -0.1029 0.0037 0.0054 0.0139 15 FE1 2pz -0.1554 0.6742 3.0516 1.6756 -1.6217 0.0035 0.2869 -0.1742 0.1367 0.2014 16 FE1 2pz 0.7825 0.5746 0.5431 0.3858 -0.4022 -3.1981 -0.2108 0.2500 -0.0779 -0.3479 17 FE1 3d0 -0.0091 -0.0148 -0.0217 -0.0669 0.0560 0.0734 -0.1936 0.0620 -0.0700 0.3580 18 FE1 3d0 -0.0034 -0.0006 0.0476 -0.0072 -0.0020 -0.0425 0.4028 -0.1352 0.1517 -0.7966 19 FE1 3d0 0.8538 0.3242 -1.7593 -0.9914 0.7611 -2.7452 -1.1489 0.7614 -0.5933 1.0719 20 FE1 3d1+ 0.0610 -0.0360 0.0189 0.0015 0.0051 0.0032 -0.0319 -0.1684 0.1925 0.0339 21 FE1 3d1+ 0.0076 -0.0081 -0.0024 0.0034 0.0140 -0.0158 0.1066 0.5569 -0.5159 -0.1025 22 FE1 3d1+ -1.6606 0.6806 -0.2297 -1.0942 -1.6039 -0.1929 -0.1931 -1.1550 0.5451 0.2323 23 FE1 3d2+ 0.0692 0.0464 -0.0176 0.0014 0.0115 -0.0005 0.0027 0.0584 0.1347 0.0044 24 FE1 3d2+ 0.0550 0.0196 -0.0096 0.0033 -0.0146 0.0321 -0.0314 -0.2393 -0.2359 0.0058 25 FE1 3d2+ -2.1740 -1.3671 0.4371 0.1518 0.2328 -0.4557 0.0413 -0.1370 0.2230 0.0869 26 FE1 4f0 0.0005 0.0010 0.0008 -0.0038 0.0021 -0.0015 -0.0030 0.0010 -0.0012 0.0039 27 FE1 4f1+ -0.0009 0.0016 0.0002 -0.0020 -0.0023 -0.0010 -0.0007 -0.0012 0.0020 0.0003 28 FE1 4f2+ -0.0008 -0.0029 0.0005 0.0016 0.0021 -0.0004 0.0004 0.0016 0.0005 -0.0003 29 FE1 4f3+ 0.0011 0.0009 0.0028 0.0008 -0.0007 -0.0006 0.0010 -0.0002 -0.0001 -0.0002 30 FE2 1s 0.0086 0.0058 0.0158 -0.0737 0.0514 -0.0312 0.0275 -0.0025 -0.0008 -0.0003 31 FE2 1s 0.0122 0.0100 0.0280 -0.1338 0.0943 -0.0682 0.0989 -0.0132 0.0030 0.0380 32 FE2 1s 0.0517 0.0275 0.0716 -0.3258 0.2237 -0.0942 -0.0839 0.0285 -0.0260 -0.1624 33 FE2 1s -0.4522 -0.3932 -0.7644 2.2922 -1.4719 1.2593 1.3123 -0.4934 0.3751 0.2400 34 FE2 1s 3.7319 2.2504 1.9936 0.3398 -0.5983 -13.0165 -0.8397 1.2226 -1.1442 0.9488 35 FE2 1s 0.1556 0.2007 0.4752 0.2014 -0.1981 -0.7947 -0.0783 0.0620 -0.0007 -0.0423 36 FE2 2px -0.0041 0.0034 0.0016 0.0097 0.0136 -0.0015 0.0006 -0.0088 -0.0142 -0.0018 37 FE2 2px -0.0304 0.0251 0.0116 0.0709 0.1000 -0.0107 0.0047 -0.0658 -0.1064 -0.0138 38 FE2 2px -0.0359 0.0153 0.0196 0.0680 0.1074 -0.0070 0.0012 0.0402 0.0689 0.0066 39 FE2 2px 0.6005 0.5326 -0.4869 -1.1759 -1.8793 0.3125 -0.1039 -0.4868 -0.1976 0.0444 40 FE2 2px 0.3146 -0.5530 -0.0142 -0.7225 -0.9151 -0.0751 0.0415 0.5215 0.3729 -0.0018 41 FE2 2pz -0.0021 0.0002 -0.0002 -0.0128 0.0093 0.0135 -0.0189 0.0042 -0.0035 -0.0037 42 FE2 2pz -0.0154 0.0016 -0.0014 -0.0938 0.0684 0.0998 -0.1414 0.0315 -0.0262 -0.0278 43 FE2 2pz -0.0037 -0.0019 -0.0101 -0.1360 0.0959 0.0260 0.0826 -0.0221 0.0155 -0.0601 44 FE2 2pz -0.0525 0.0782 0.9795 2.9596 -2.1889 -0.5093 0.1735 -0.1533 0.1617 0.2847 45 FE2 2pz 0.8157 0.5963 0.8433 0.2264 -0.2666 -2.9892 0.1396 0.1559 -0.1596 0.5660 46 FE2 3d0 0.0266 0.0175 0.0741 0.0466 -0.0306 -0.1089 -0.1918 0.0581 -0.0500 0.3330 47 FE2 3d0 0.0382 0.0142 0.0721 0.0026 -0.0104 0.0030 0.2889 -0.0872 0.0753 -0.5352 48 FE2 3d0 -1.4380 -0.2938 0.0564 1.3838 -1.1209 3.3312 -0.2149 -0.2718 0.2769 0.6605 49 FE2 3d1+ 0.0671 0.1030 -0.0286 0.0482 0.0111 0.0305 0.0027 -0.0927 -0.2395 -0.0396 50 FE2 3d1+ 0.0409 0.0821 -0.0198 0.0327 0.0401 0.0241 0.0016 0.2121 0.5271 0.0804 51 FE2 3d1+ -1.5744 -0.4138 -0.2194 -1.2849 -1.7580 -0.7494 -0.0650 -0.7810 -0.6701 0.0067 52 FE2 3d2+ -0.0698 0.0825 -0.0258 0.0138 0.0094 -0.0777 -0.0067 -0.0998 0.0262 0.0374 53 FE2 3d2+ -0.0962 0.0739 -0.0224 0.0301 0.0255 0.0334 0.0137 0.1835 0.0035 -0.0569 54 FE2 3d2+ 2.3490 -0.9012 0.1656 -0.3448 -0.6223 0.8532 -0.0002 0.2491 -0.0450 -0.0580 55 FE2 4f0 0.0008 -0.0009 -0.0034 -0.0003 0.0001 -0.0026 0.0028 -0.0004 0.0003 -0.0051 56 FE2 4f1+ 0.0001 0.0006 0.0006 0.0016 0.0028 -0.0008 -0.0001 0.0002 0.0027 0.0003 57 FE2 4f2+ -0.0011 0.0018 0.0004 0.0015 0.0031 0.0000 0.0001 0.0010 0.0003 -0.0001 58 FE2 4f3+ -0.0007 0.0000 -0.0001 -0.0021 0.0017 0.0006 0.0006 -0.0004 0.0000 -0.0013 59 H1 1s 0.0009 -0.0104 0.0531 -0.0333 0.0130 -0.0120 0.0843 -0.0726 0.1627 -0.0293 60 H1 1s 0.0743 -0.4483 1.6384 -0.9067 0.2766 -0.0393 -0.2909 0.1391 -0.2797 0.0216 61 H23 1s -0.0163 0.0474 0.0603 -0.0369 -0.0046 0.0879 0.2156 0.0234 -0.1449 -0.1863 62 H23 1s -0.1158 1.2447 2.1023 -1.1044 0.5888 0.2964 -0.6558 0.0180 0.1844 0.2259 63 O1 1s 0.0110 -0.0679 0.0041 0.0073 -0.0178 -0.0174 -0.0250 -0.0071 0.0054 0.0177 64 O1 1s -0.1055 0.9863 -0.3089 0.1905 0.1596 0.1115 -0.0107 -0.0960 0.2350 -0.0935 65 O1 2px 0.0009 0.0082 -0.2400 0.1379 -0.0470 -0.0255 0.0634 -0.0480 0.0914 0.0163 66 O1 2px -0.0111 -0.0611 -0.6893 0.3700 -0.1793 -0.0128 -0.0435 -0.0246 0.0760 0.0954 67 O1 2px -0.2733 1.8463 -1.9065 1.0361 -0.1053 0.3232 0.1486 -0.0693 0.0496 0.1743 68 O1 2pz 0.0711 0.0573 0.0243 0.0163 -0.1999 0.0173 -0.0050 0.0536 0.0127 -0.0108 69 O1 2pz 0.1757 0.1328 0.0664 -0.0489 -0.5783 -0.0330 0.0169 0.0139 0.0167 0.0152 70 O1 2pz 3.0724 0.6932 -0.4039 -1.0377 -0.0499 -2.6175 -0.3279 1.0903 -0.4179 0.2140 71 O1 3d0 0.0000 -0.0060 0.0029 -0.0011 -0.0010 0.0069 -0.0288 0.0097 -0.0216 0.0300 72 O1 3d1+ -0.0008 0.0044 0.0053 0.0088 -0.0154 -0.0038 0.0039 0.0240 0.0081 -0.0010 73 O1 3d2+ -0.0014 0.0065 -0.0057 0.0035 0.0004 0.0014 0.0247 -0.0201 0.0435 -0.0184 74 O23 1s 0.0001 0.0531 -0.0324 0.0474 -0.0058 -0.0297 -0.0441 0.0160 -0.0087 0.0315 75 O23 1s 0.0541 -0.9480 -0.0238 -0.1346 -0.1545 -0.0626 0.0529 0.0857 -0.2007 -0.3290 76 O23 2px -0.0273 0.0960 0.1902 -0.0990 0.0602 0.0483 -0.0555 0.0500 -0.2738 -0.0488 77 O23 2px -0.0044 0.1062 0.5283 -0.2779 0.1294 0.0913 0.0127 -0.1079 0.3909 -0.0138 78 O23 2px -0.0873 1.1718 1.2389 -0.3773 0.3117 0.8279 -0.1717 0.0729 -0.0129 -0.1905 79 O23 2py 0.0087 0.1301 0.3087 -0.1877 0.1011 0.0192 -0.1734 -0.0488 0.2448 0.0452 80 O23 2py 0.0103 0.2693 0.8142 -0.4975 0.2067 0.0580 0.0918 -0.0006 -0.1497 -0.1909 81 O23 2py -0.0994 2.2842 1.7396 -0.8753 0.7807 -0.0479 -0.3200 -0.1674 0.0992 -0.2062 82 O23 2pz -0.0601 -0.0203 0.1334 0.2692 -0.0169 -0.0010 -0.0145 -0.0409 -0.0059 0.0038 83 O23 2pz -0.1284 -0.0254 0.3390 0.6426 0.0560 -0.1326 0.0381 -0.0482 0.0596 0.0094 84 O23 2pz 0.3453 0.6954 -0.3085 -1.0241 1.5864 -7.7603 -0.7357 0.2303 -0.9735 0.7501 85 O23 3d2- 0.0003 -0.0177 -0.0139 0.0025 -0.0098 0.0009 0.0549 -0.0037 0.0044 -0.0551 86 O23 3d1- -0.0150 -0.0016 -0.0184 -0.0325 0.0061 0.0104 0.0017 0.0507 0.0004 -0.0021 87 O23 3d0 0.0006 0.0082 0.0025 -0.0032 0.0067 -0.0075 -0.0649 0.0132 0.0018 0.0785 88 O23 3d1+ 0.0234 -0.0012 -0.0090 -0.0066 0.0220 0.0220 -0.0047 -0.0084 -0.0042 -0.0061 89 O23 3d2+ 0.0056 -0.0135 0.0080 -0.0082 0.0024 -0.0193 -0.0372 -0.0142 0.0773 0.0482 90 N12 1s 0.0140 -0.0532 -0.0158 0.0136 0.0380 -0.0112 0.0630 0.0772 -0.0447 0.0317 91 N12 2px 0.0827 0.0121 -0.0260 0.0072 0.0737 -0.0853 -0.2303 -0.0435 0.0394 -0.1605 92 N12 2px 1.1596 0.7686 -0.0342 0.1652 0.0383 -0.2593 0.2413 0.7461 -0.4543 0.2233 93 N12 2py -0.0507 -0.0531 -0.0505 -0.0334 0.0565 -0.1561 -0.4805 -0.4049 0.2695 -0.2408 94 N12 2py -0.9648 0.1567 0.2108 0.0393 -0.2818 -0.8694 0.2807 0.5169 -0.2732 0.5677 95 N12 2pz 0.0721 -0.0727 -0.0132 -0.0007 0.0607 -0.0305 -0.2336 -0.2802 0.1327 -0.1677 96 N12 2pz 0.3519 0.0649 0.6088 0.3706 0.0853 0.7702 0.9205 0.4680 -0.2626 0.1186 97 N3 1s 0.0010 0.0403 -0.0301 -0.0240 -0.0226 0.0014 0.0048 -0.0668 0.0222 0.0301 98 N3 2px -0.0419 -0.0225 0.0306 0.0301 0.0017 0.0726 0.1340 -0.2010 0.0728 0.1412 99 N3 2px -0.6678 0.0150 -0.1084 -0.0676 0.0904 0.3513 0.0902 0.3698 -0.0479 -0.3035 100 N3 2pz -0.0588 0.0437 -0.0217 -0.0430 -0.0145 -0.0807 -0.0762 0.3564 -0.0797 -0.2128 101 N3 2pz -0.4233 -0.2332 0.4004 -0.0133 -0.2854 0.2612 0.3521 -0.9190 0.2662 0.3550 102 N45 1s 0.0014 -0.0381 0.0013 -0.0061 -0.0525 -0.0193 0.0635 -0.0618 -0.0547 0.0259 103 N45 2px -0.0852 0.0078 -0.0078 0.0372 -0.0745 0.1208 -0.2793 0.0628 -0.0281 -0.1178 104 N45 2px -1.3258 0.3912 -0.2478 -0.1842 0.1599 0.2829 0.2459 -0.5895 -0.4451 0.1471 105 N45 2py 0.0110 -0.0498 0.0006 0.0984 -0.1040 0.2450 -0.4779 0.3738 0.3160 -0.1757 106 N45 2py 0.7196 -0.0899 -0.2512 -0.2093 0.1712 1.5232 0.4360 -0.3929 -0.2240 0.2442 107 N45 2pz 0.0308 0.0722 -0.0058 -0.0600 0.0830 -0.0138 0.2524 -0.2532 -0.2025 0.1173 108 N45 2pz 0.0354 -0.1288 0.0281 0.5150 -0.0572 1.0224 -0.6872 0.5391 0.3911 -0.0931 109 N6 1s -0.0008 0.0296 -0.0021 0.0394 0.0306 0.0036 0.0340 0.0386 0.0713 0.0215 110 N6 2px 0.0471 -0.0259 0.0040 -0.0948 0.0136 -0.0728 0.2921 0.1800 0.3816 0.1535 111 N6 2px 0.7005 0.2654 0.1016 0.2225 -0.0624 -0.4423 -0.2849 -0.3229 -0.6588 -0.2144 112 N6 2pz -0.0585 -0.0509 0.0023 -0.0749 -0.0217 -0.0266 0.1348 0.1748 0.2591 0.0876 113 N6 2pz -0.6867 0.0781 -0.1117 0.0146 -0.4223 0.2370 -0.3901 -0.3795 -0.5022 -0.0719 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8099 0.8257 0.9365 1.0253 1.0795 1.1636 1.1726 1.1997 1.2243 1.2489 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0050 -0.0061 0.0024 -0.0017 -0.0031 0.0396 -0.0483 0.0085 -0.0027 -0.0194 2 FE1 1s 0.0208 0.0056 -0.0014 -0.0013 -0.0064 0.1062 -0.1345 0.0262 -0.0064 -0.0492 3 FE1 1s -0.1669 -0.1124 0.0405 -0.0197 -0.0241 0.0845 -0.0832 0.0031 -0.0100 -0.0587 4 FE1 1s 1.5558 1.1250 -0.3889 0.1835 0.9345 -0.6495 0.8542 -0.0371 0.0240 0.2662 5 FE1 1s -4.8915 -3.8089 1.6999 -0.4842 -0.6091 -1.3603 2.2952 -0.3691 0.2736 0.7774 6 FE1 1s 0.0540 0.0554 -0.0186 -0.1329 -0.1260 0.0950 -0.1058 -0.0817 0.0249 0.2808 7 FE1 2px 0.0027 -0.0077 0.0084 0.0016 -0.0025 -0.0009 -0.0019 -0.0027 -0.0066 0.0099 8 FE1 2px 0.0206 -0.0588 0.0644 0.0124 -0.0197 -0.0065 -0.0143 -0.0207 -0.0512 0.0766 9 FE1 2px -0.0095 0.0431 -0.0390 -0.0325 0.0147 0.0051 0.0192 0.0380 0.0593 -0.0660 10 FE1 2px 0.0043 -0.0833 -0.1589 0.4313 -0.0883 0.2980 0.0774 -0.1619 -0.1789 0.0297 11 FE1 2px -0.1286 0.3318 -0.1870 -0.2223 0.1530 -0.2752 -0.1932 0.0958 0.2047 0.0622 12 FE1 2pz 0.0174 0.0108 -0.0042 0.0031 -0.0011 -0.0035 0.0001 0.0034 -0.0019 -0.0054 13 FE1 2pz 0.1328 0.0822 -0.0323 0.0237 -0.0084 -0.0271 0.0003 0.0265 -0.0150 -0.0419 14 FE1 2pz -0.0736 -0.0470 0.0188 -0.0121 0.0015 -0.0448 0.0752 -0.0333 0.0175 0.0682 15 FE1 2pz -0.6515 -0.4426 0.1115 -0.1750 -0.3673 1.1715 -1.4159 0.1244 -0.0706 -0.4232 16 FE1 2pz 0.4405 0.3448 -0.1511 0.2623 0.1293 0.1998 -0.3784 0.1837 -0.0587 -0.5361 17 FE1 3d0 -0.0271 -0.0461 0.0117 0.0068 0.0965 0.2040 -0.2167 0.0269 -0.0091 -0.0709 18 FE1 3d0 0.0578 0.0999 -0.0231 -0.0097 -0.1856 -0.6150 0.6834 -0.0760 0.0238 0.2135 19 FE1 3d0 1.4139 0.8796 -0.3715 0.4684 0.0989 0.1456 -0.5118 0.2422 -0.0666 -0.6061 20 FE1 3d1+ 0.1572 -0.1793 -0.0247 0.3568 0.0128 -0.0419 -0.0751 -0.1890 0.0040 0.0988 21 FE1 3d1+ -0.3263 0.3445 0.1181 -0.8775 -0.0328 0.1137 0.2021 0.5039 0.0898 -0.2318 22 FE1 3d1+ 0.5021 -0.3674 -0.5665 -0.0068 0.0439 -0.1039 -0.0128 -0.2655 0.1607 0.4894 23 FE1 3d2+ 0.2142 -0.3327 -0.1948 -0.2817 -0.0116 0.0178 0.0487 0.0090 -0.0488 -0.0494 24 FE1 3d2+ -0.5307 0.8307 0.4372 0.6894 0.0401 -0.0712 -0.1500 -0.0095 0.1117 0.1151 25 FE1 3d2+ 0.9457 -1.1337 -0.5688 -0.4884 -0.0827 0.2134 0.1824 -0.0148 0.2808 0.4125 26 FE1 4f0 0.0018 0.0016 -0.0013 -0.0001 -0.0001 -0.0062 0.0068 -0.0002 -0.0006 0.0004 27 FE1 4f1+ 0.0009 0.0003 0.0015 -0.0020 0.0005 0.0005 0.0004 0.0035 0.0032 -0.0004 28 FE1 4f2+ 0.0010 -0.0018 0.0012 0.0035 -0.0004 0.0000 -0.0014 0.0055 0.0018 0.0029 29 FE1 4f3+ 0.0007 0.0009 -0.0005 -0.0011 0.0009 0.0040 -0.0043 0.0004 -0.0009 -0.0019 30 FE2 1s 0.0121 0.0100 -0.0071 0.0026 -0.0063 -0.0380 0.0382 -0.0030 -0.0009 0.0103 31 FE2 1s -0.0092 -0.0021 -0.0129 0.0044 -0.0158 -0.0959 0.0989 -0.0082 -0.0020 0.0205 32 FE2 1s 0.2041 0.1442 -0.0388 0.0167 -0.0250 -0.0989 0.0857 -0.0034 -0.0028 0.0526 33 FE2 1s -1.4257 -0.9285 0.3395 -0.2903 0.8181 0.8586 -0.4855 -0.0584 0.0524 -0.0138 34 FE2 1s 4.7939 3.6285 -1.5864 0.6040 1.0448 1.4203 -2.2282 0.4296 -0.2986 -0.8561 35 FE2 1s -0.0344 -0.0147 -0.0092 0.0859 -0.0958 -0.1144 0.0746 0.0573 -0.0223 -0.2604 36 FE2 2px 0.0051 -0.0097 0.0033 0.0023 -0.0011 -0.0021 -0.0024 0.0018 -0.0069 0.0028 37 FE2 2px 0.0387 -0.0733 0.0251 0.0175 -0.0082 -0.0161 -0.0179 0.0136 -0.0527 0.0214 38 FE2 2px -0.0093 0.0304 -0.0167 -0.0069 0.0075 0.0111 0.0049 0.0056 0.0530 -0.0136 39 FE2 2px -0.0987 0.1372 0.1588 0.1163 -0.1364 0.2308 0.3293 -0.0902 -0.1589 0.0208 40 FE2 2px -0.2336 0.2624 -0.2017 0.0150 0.1512 -0.3229 -0.3035 -0.0831 0.3351 -0.1013 41 FE2 2pz 0.0133 0.0086 -0.0021 0.0007 0.0016 -0.0025 0.0030 0.0000 -0.0001 -0.0005 42 FE2 2pz 0.0996 0.0643 -0.0160 0.0052 0.0127 -0.0186 0.0223 0.0004 -0.0011 -0.0038 43 FE2 2pz -0.0154 -0.0042 0.0012 -0.0011 -0.0141 -0.0480 0.0485 -0.0054 0.0002 0.0257 44 FE2 2pz -0.7067 -0.5064 0.1663 -0.1919 0.5118 1.2991 -1.2008 0.0449 -0.0141 -0.2745 45 FE2 2pz 0.4195 0.3779 -0.2328 0.1024 0.1380 0.1572 -0.2543 0.0964 -0.0772 -0.4143 46 FE2 3d0 -0.0827 -0.0651 0.0020 0.0224 0.0640 -0.2547 0.3157 -0.0156 -0.0012 0.0733 47 FE2 3d0 0.1669 0.1321 -0.0101 -0.0492 -0.0502 0.6761 -0.8082 0.0469 -0.0026 -0.1939 48 FE2 3d0 -1.9655 -1.5198 0.5794 -0.1616 -0.3733 -0.3091 0.5332 -0.1269 0.1184 0.4753 49 FE2 3d1+ -0.0896 -0.0159 -0.2679 0.0397 0.0402 -0.1689 -0.1636 -0.0117 -0.0077 -0.0522 50 FE2 3d1+ 0.1081 0.1114 0.5526 -0.0802 -0.0768 0.2637 0.2758 -0.0632 -0.0753 0.0308 51 FE2 3d1+ 0.0788 -0.1288 -0.9049 0.0283 0.0324 -0.0588 -0.0156 -0.1017 -0.3606 0.4880 52 FE2 3d2+ 0.1467 0.0007 0.4552 -0.1465 -0.0025 -0.1007 -0.0903 -0.0909 -0.0433 -0.1786 53 FE2 3d2+ -0.3149 0.0778 -0.9458 0.3050 0.0278 0.1191 0.1131 0.1526 0.0802 0.3670 54 FE2 3d2+ 0.2949 -0.3626 1.4677 -0.2569 -0.1530 0.1145 0.1679 0.2346 0.5339 -0.7233 55 FE2 4f0 0.0030 0.0023 -0.0009 0.0003 -0.0006 -0.0048 0.0057 -0.0002 -0.0001 0.0013 56 FE2 4f1+ 0.0010 -0.0004 -0.0006 0.0017 0.0010 -0.0013 -0.0014 0.0007 0.0026 0.0018 57 FE2 4f2+ -0.0006 0.0011 -0.0018 -0.0013 0.0006 0.0004 -0.0002 -0.0051 -0.0016 -0.0032 58 FE2 4f3+ 0.0002 0.0001 -0.0001 0.0002 0.0002 -0.0035 0.0040 -0.0003 -0.0002 0.0018 59 H1 1s 0.0042 0.0937 -0.0187 0.2344 0.4723 0.7544 0.6549 0.1993 -0.1190 -0.1030 60 H1 1s -0.1748 0.0898 -0.1591 -0.6840 -0.7197 -1.6885 -1.4724 -0.2266 0.4785 0.0900 61 H23 1s 0.0225 -0.1566 0.1267 -0.2184 1.5556 -0.4299 -0.2659 -0.1626 0.0352 0.1102 62 H23 1s 0.1236 -0.0315 -0.0167 0.7425 -3.2226 1.1234 0.6607 0.3112 -0.4863 -0.3616 63 O1 1s -0.0017 0.0153 0.0014 0.1050 -0.0081 0.0780 0.0571 -0.0651 -0.0643 0.0361 64 O1 1s -0.0190 0.1383 -0.0553 0.0071 0.1427 0.2107 0.1758 0.0771 -0.1156 -0.0551 65 O1 2px 0.0455 -0.0015 0.0306 0.0494 -0.1537 -0.1735 -0.1869 -0.0728 0.1921 0.0406 66 O1 2px -0.0573 -0.0059 0.0430 0.3319 0.0926 0.2251 0.2283 -0.1304 -0.3444 0.1287 67 O1 2px -0.0021 -0.1184 0.1528 0.7152 0.2950 1.2130 1.0375 0.1146 -0.4870 0.0027 68 O1 2pz 0.0017 -0.0344 -0.0750 -0.0711 -0.0109 -0.0715 0.1611 0.0418 0.0032 0.1213 69 O1 2pz -0.1593 -0.0682 0.0596 -0.2178 -0.0095 0.3118 -0.1771 0.0908 -0.0124 -0.2832 70 O1 2pz 1.6521 1.6900 0.2031 0.3985 0.2297 0.2277 -0.5931 0.1467 0.0441 -0.4731 71 O1 3d0 -0.0276 0.0119 -0.0156 0.0061 -0.0143 -0.0601 -0.0448 -0.0072 0.0301 0.0234 72 O1 3d1+ -0.0195 -0.0146 -0.0048 -0.0557 -0.0057 0.0572 0.0041 0.0290 -0.0020 -0.0032 73 O1 3d2+ 0.0094 0.0163 0.0026 0.0474 0.0640 0.1172 0.0958 0.0250 0.0070 -0.0073 74 O23 1s 0.0085 0.0002 -0.0157 -0.1273 0.0413 -0.0749 -0.0486 0.0483 0.0864 -0.0039 75 O23 1s 0.0840 -0.1043 0.0762 -0.0147 0.4848 -0.1197 -0.1028 -0.0565 0.1163 0.0526 76 O23 2px -0.1143 0.0278 -0.0735 0.0297 0.2564 0.0545 0.0905 -0.8531 -0.6408 -0.1774 77 O23 2px 0.1231 0.0425 0.0974 0.0925 -0.2634 -0.0546 -0.1295 1.1973 1.0326 0.2818 78 O23 2px 0.9265 -1.1964 0.7706 0.1672 -1.2750 1.0049 0.7766 -0.1477 -0.5886 -0.2626 79 O23 2py 0.1021 -0.0603 0.1300 0.0191 0.4827 -0.1216 -0.0459 0.3715 0.6224 0.2570 80 O23 2py -0.0503 0.0593 -0.0773 0.3537 -0.5302 0.2219 0.0543 -0.6971 -1.1567 -0.3007 81 O23 2py -0.3646 0.8011 -0.4495 0.6192 -1.4973 0.5155 0.2453 0.1995 -0.2528 0.0587 82 O23 2pz -0.0016 0.0321 0.0965 0.1040 -0.0162 -0.3514 0.3083 -0.0921 0.0583 0.2220 83 O23 2pz -0.2722 -0.2510 0.0076 0.1481 0.0580 0.6484 -0.8588 0.0532 -0.0980 -0.5183 84 O23 2pz 4.3277 2.7934 -2.0555 0.1637 0.5681 0.4514 -0.9464 0.0991 -0.2608 0.3596 85 O23 3d2- 0.0395 -0.0409 0.0384 -0.0459 0.1946 -0.0569 -0.0441 -0.0702 -0.0543 -0.0119 86 O23 3d1- 0.0249 0.0428 0.0296 -0.0493 -0.0108 -0.0378 0.1084 0.0252 0.0039 0.0198 87 O23 3d0 0.0115 -0.0258 0.0124 -0.0062 -0.0842 0.0315 0.0400 0.0080 -0.0300 -0.0280 88 O23 3d1+ 0.0282 -0.0363 -0.0834 -0.0114 -0.0034 -0.0246 0.0610 0.0229 -0.0027 0.0234 89 O23 3d2+ 0.0587 -0.0398 0.0446 0.0221 -0.1160 0.0409 0.0322 -0.0861 -0.0504 -0.0258 90 N12 1s 0.0754 0.0116 0.0007 0.0175 -0.0036 -0.0002 0.0090 0.0031 0.0059 0.0154 91 N12 2px -0.2899 -0.0417 0.0470 -0.1666 -0.0142 0.1696 0.0102 -0.4266 0.4564 0.2225 92 N12 2px 0.2369 0.4107 0.0852 0.0859 -0.0256 -0.0220 -0.1798 0.3376 -0.4648 -0.3922 93 N12 2py -0.4301 -0.1697 -0.0782 -0.2030 0.0250 -0.0131 -0.1984 0.3046 -0.3511 0.0159 94 N12 2py 1.0843 0.0642 -0.3486 0.0434 -0.1184 0.3286 -0.0884 -0.0518 0.3240 0.0297 95 N12 2pz -0.2763 -0.0097 0.0331 -0.1693 0.0516 -0.0902 0.2428 -0.0123 0.0289 -0.4303 96 N12 2pz 0.4143 0.2291 0.0486 -0.0393 0.0024 0.0964 0.0510 -0.0741 -0.1092 0.5311 97 N3 1s 0.0150 0.0500 -0.0248 -0.0193 0.0054 -0.0093 0.0012 -0.0114 -0.0036 0.0065 98 N3 2px 0.1363 0.1485 -0.1428 0.1311 0.0786 -0.2326 -0.0532 0.3355 -0.1519 -0.4416 99 N3 2px -0.1962 -0.4893 0.0466 -0.3206 -0.0684 0.1579 0.3193 -0.1503 0.1323 0.4201 100 N3 2pz -0.0986 -0.3147 0.1645 0.4186 0.0165 -0.0769 -0.0591 0.1930 -0.0348 -0.2200 101 N3 2pz 0.3192 0.5037 -0.3883 -0.4871 0.0841 -0.0640 0.0685 -0.2499 0.1359 0.5316 102 N45 1s -0.0386 -0.0737 0.0273 -0.0050 -0.0102 0.0164 0.0090 0.0159 0.0048 0.0020 103 N45 2px 0.1465 0.1592 -0.1563 0.0356 0.0206 -0.0727 0.0959 -0.3187 0.5552 -0.4673 104 N45 2px -0.4307 -0.4497 -0.1600 0.0141 -0.1051 -0.1482 0.0291 0.1054 -0.6104 0.6205 105 N45 2py 0.2370 0.4000 0.0071 0.0009 0.0320 -0.2701 -0.0199 0.1469 -0.5220 0.1921 106 N45 2py -0.7124 -0.8272 0.7124 -0.0830 -0.3222 -0.0005 0.4208 0.0522 0.5773 -0.2443 107 N45 2pz -0.1723 -0.2826 0.2007 0.0162 -0.1254 -0.1544 0.2599 0.1799 -0.1974 0.0221 108 N45 2pz 0.0942 0.2857 0.0414 0.0073 -0.0141 -0.0498 -0.1494 -0.1107 0.3281 0.1460 109 N6 1s -0.0507 0.0121 -0.0090 0.0001 0.0042 -0.0089 -0.0115 -0.0161 -0.0016 -0.0093 110 N6 2px -0.3211 0.0530 0.0076 -0.0294 0.0425 -0.0893 -0.1946 -0.0549 -0.1336 0.2103 111 N6 2px 0.6340 0.1079 0.1687 0.0109 0.0488 0.2433 0.0002 0.1765 0.0955 -0.2788 112 N6 2pz -0.1852 0.0153 -0.1135 0.0049 -0.0211 -0.0959 0.0786 -0.1567 0.1613 -0.4761 113 N6 2pz 0.2543 -0.1325 -0.0470 -0.0127 -0.0815 0.0674 0.0505 0.0474 -0.2607 0.5595 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2604 1.2625 1.2868 1.2883 1.3109 1.3488 1.3627 1.4166 1.5568 2.0521 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0055 -0.0130 0.0018 -0.0071 -0.0034 0.0036 0.0085 -0.0031 0.0280 -0.1411 2 FE1 1s -0.0050 -0.0298 -0.0001 -0.0276 -0.0259 0.0313 0.0376 0.0058 0.0447 -0.5408 3 FE1 1s -0.0608 -0.0570 0.0280 0.0258 0.0740 -0.1029 -0.0599 -0.0830 0.2301 0.3758 4 FE1 1s 0.1202 0.1527 -0.1631 -0.3819 -0.3870 0.5506 0.4125 0.5182 -1.5766 0.2775 5 FE1 1s -0.1228 0.3943 -0.5025 0.2127 0.2130 -2.9857 -3.7270 -2.4874 -0.3823 2.7538 6 FE1 1s 0.1492 0.1962 -0.0829 -0.0249 -0.1033 -0.1623 -0.1750 -0.1058 0.0638 0.1865 7 FE1 2px -0.0035 0.0042 -0.0062 -0.0018 0.0128 -0.0320 0.0301 0.0020 -0.0078 -0.0102 8 FE1 2px -0.0271 0.0327 -0.0478 -0.0140 0.0992 -0.2496 0.2346 0.0162 -0.0610 -0.0818 9 FE1 2px 0.0296 -0.0199 0.0556 0.0041 -0.0814 0.2637 -0.2118 -0.0611 0.0659 0.1021 10 FE1 2px -0.1680 -0.0344 -0.1547 0.0277 0.0403 -0.8544 -0.0685 1.0502 -0.0799 -0.1035 11 FE1 2px -0.0244 -0.3644 -0.1222 0.2546 -0.1662 -0.0467 0.2909 -0.1320 -0.0302 -0.0247 12 FE1 2pz -0.0012 -0.0053 -0.0001 0.0016 -0.0007 -0.0116 -0.0103 -0.0118 0.0201 -0.1089 13 FE1 2pz -0.0091 -0.0412 -0.0007 0.0123 -0.0050 -0.0906 -0.0807 -0.0923 0.1581 -0.8732 14 FE1 2pz 0.0211 0.0542 -0.0108 -0.0114 -0.0051 0.0692 0.0441 0.0805 -0.2406 1.1000 15 FE1 2pz -0.1814 -0.3406 0.1375 -0.0079 0.1588 -0.1323 0.0521 -0.2561 1.1208 -1.4288 16 FE1 2pz -0.1103 -0.2725 0.2964 0.3364 0.3030 0.6563 0.7235 0.4801 -0.0278 -0.6914 17 FE1 3d0 -0.0113 -0.0187 0.0347 0.0163 0.0165 0.1133 0.1370 0.0813 0.0652 0.0007 18 FE1 3d0 0.0346 0.0702 -0.1030 -0.0366 -0.0494 -0.3489 -0.4079 -0.2430 -0.1487 0.0311 19 FE1 3d0 -0.0882 -0.3546 0.3074 0.3961 0.2988 0.6621 0.5870 0.4498 -0.9856 0.2257 20 FE1 3d1+ -0.0642 0.0021 -0.0082 -0.0227 0.0615 -0.0331 0.0395 -0.0010 -0.0009 -0.0070 21 FE1 3d1+ 0.1892 0.0273 0.0816 -0.0099 -0.1590 0.3640 -0.2547 -0.1446 0.0398 0.0314 22 FE1 3d1+ -0.4294 -0.2096 0.2865 0.2420 0.0862 0.3266 0.3485 -0.5814 0.0084 -0.0104 23 FE1 3d2+ -0.0137 0.0043 0.0562 0.0490 -0.0544 0.0265 0.0085 -0.0337 -0.0027 0.0108 24 FE1 3d2+ 0.0253 -0.0421 -0.2123 -0.0860 0.1517 -0.2530 0.0747 0.1930 -0.0149 -0.0338 25 FE1 3d2+ -0.7083 -0.2056 0.4390 0.3870 -0.3400 0.2459 -0.3231 0.2228 0.0217 -0.0295 26 FE1 4f0 -0.0014 -0.0021 -0.0012 -0.0003 -0.0001 -0.0109 -0.0092 -0.0089 0.0088 -0.0037 27 FE1 4f1+ 0.0032 -0.0035 -0.0005 0.0000 -0.0040 0.0106 -0.0096 -0.0002 0.0024 -0.0002 28 FE1 4f2+ -0.0027 0.0005 -0.0022 -0.0007 0.0036 -0.0132 0.0037 0.0113 -0.0017 -0.0014 29 FE1 4f3+ -0.0022 -0.0032 -0.0002 -0.0030 0.0007 -0.0060 -0.0048 -0.0062 0.0073 -0.0121 30 FE2 1s 0.0022 0.0068 -0.0038 -0.0040 -0.0080 -0.0072 -0.0008 0.0015 0.0260 -0.0359 31 FE2 1s -0.0072 0.0014 -0.0136 -0.0327 -0.0251 -0.0279 -0.0184 -0.0087 0.0270 -0.1431 32 FE2 1s 0.0689 0.0944 0.0089 0.0979 0.0004 0.0325 0.0832 0.0705 0.2758 0.1298 33 FE2 1s -0.2659 -0.2856 -0.1509 -0.6651 -0.1294 -0.1464 -0.4445 -0.3700 -1.6818 -0.3690 34 FE2 1s 0.2047 -0.2988 0.6639 0.2864 0.0234 2.9295 3.6576 2.4486 0.5553 -2.3615 35 FE2 1s -0.1780 -0.2165 0.0495 -0.0926 0.0571 0.1527 0.2025 0.1107 0.1033 -0.3037 36 FE2 2px 0.0002 0.0022 -0.0026 -0.0019 0.0092 -0.0261 0.0248 0.0008 -0.0055 -0.0021 37 FE2 2px 0.0018 0.0171 -0.0198 -0.0147 0.0704 -0.2010 0.1916 0.0056 -0.0428 -0.0165 38 FE2 2px -0.0219 -0.0130 -0.0009 0.0166 -0.0593 0.1546 -0.1874 0.0401 0.0423 0.0174 39 FE2 2px 0.1870 0.1339 0.1580 -0.0065 0.0561 0.1157 0.7299 -1.0098 -0.0742 0.0474 40 FE2 2px 0.1010 0.0675 0.1927 -0.1911 0.0686 -0.1471 -0.0045 0.1409 0.0009 0.0128 41 FE2 2pz -0.0020 -0.0029 -0.0011 -0.0025 0.0001 -0.0080 -0.0097 -0.0084 -0.0174 0.0227 42 FE2 2pz -0.0157 -0.0225 -0.0082 -0.0194 0.0008 -0.0614 -0.0750 -0.0652 -0.1354 0.1800 43 FE2 2pz 0.0212 0.0396 0.0002 0.0284 -0.0050 0.0184 0.0431 0.0437 0.2037 -0.1904 44 FE2 2pz -0.2097 -0.3577 0.0748 -0.3110 0.0557 0.1241 -0.0362 -0.1629 -1.0553 -0.6658 45 FE2 2pz -0.2946 -0.3762 0.0599 -0.4405 -0.0856 0.6413 0.8577 0.5133 0.2250 -0.8665 46 FE2 3d0 0.0204 0.0340 -0.0285 0.0357 -0.0010 -0.1703 -0.1652 -0.1090 0.0729 0.0295 47 FE2 3d0 -0.0517 -0.0947 0.0780 -0.0867 0.0090 0.4358 0.4449 0.2863 -0.1453 -0.1521 48 FE2 3d0 0.3436 0.4525 -0.0672 0.5064 0.0972 -0.5298 -0.9953 -0.5346 -0.9947 -0.1895 49 FE2 3d1+ -0.3568 0.3249 0.1404 0.0299 -0.1335 0.0717 -0.0966 -0.0158 -0.0006 0.0008 50 FE2 3d1+ 0.6931 -0.5027 -0.2227 -0.0799 0.2979 -0.3235 0.4580 -0.0989 -0.0374 0.0041 51 FE2 3d1+ -0.5154 -0.0528 0.3735 0.1964 -0.0191 0.4107 0.2935 -0.5716 -0.0245 0.0411 52 FE2 3d2+ -0.1581 0.2571 0.0627 0.0247 -0.1336 -0.0127 -0.0824 0.0315 -0.0039 0.0053 53 FE2 3d2+ 0.2590 -0.4300 -0.0674 -0.0691 0.3228 -0.0625 0.3537 -0.1711 -0.0154 -0.0090 54 FE2 3d2+ 0.3420 0.6149 0.0869 -0.2114 -0.4285 0.2436 -0.3920 -0.2668 0.0430 0.0234 55 FE2 4f0 -0.0008 -0.0019 -0.0012 -0.0008 0.0004 -0.0071 -0.0090 -0.0069 -0.0084 0.0082 56 FE2 4f1+ -0.0008 -0.0008 0.0026 -0.0008 -0.0018 0.0094 -0.0082 -0.0008 0.0018 -0.0009 57 FE2 4f2+ 0.0007 -0.0013 0.0001 0.0010 -0.0028 0.0035 -0.0110 0.0087 0.0016 -0.0006 58 FE2 4f3+ 0.0010 0.0025 -0.0006 0.0005 -0.0013 0.0039 0.0050 0.0049 0.0068 -0.0051 59 H1 1s -0.2063 0.2872 0.1849 0.0047 -0.2575 0.1311 -0.1995 -0.0213 0.3151 0.0390 60 H1 1s 0.4068 -0.6446 -0.3413 0.1627 0.5515 0.4612 -0.3224 -0.0390 1.1298 0.0657 61 H23 1s 0.0921 -0.2080 -0.1691 -0.0876 0.2046 -0.2714 0.2973 0.0000 0.5751 0.0963 62 H23 1s -0.1773 0.6264 0.5136 0.6804 -0.1726 -0.7710 0.3771 -0.0762 1.9972 0.1205 63 O1 1s 0.0452 -0.0404 -0.0273 -0.0352 0.0277 -0.0274 0.0405 -0.0004 -0.2753 -0.2943 64 O1 1s -0.0942 0.1560 0.0172 0.0382 0.0267 -0.1252 0.0960 -0.0203 -0.1835 -0.4988 65 O1 2px 0.1715 -0.2543 -0.0343 0.0204 0.0339 0.4696 -0.4284 -0.0279 0.6128 0.0407 66 O1 2px -0.0253 0.1175 -0.1031 -0.1416 0.1318 -0.9902 0.9913 0.0906 -1.8029 -0.0518 67 O1 2px -0.1279 0.3761 0.1686 -0.0117 -0.1791 -0.0622 -0.0534 0.0057 -0.8093 0.0472 68 O1 2pz 0.0805 0.0054 -0.1815 0.1880 -0.1239 0.0008 -0.0167 0.9471 0.0309 -0.0341 69 O1 2pz 0.0799 -0.2384 0.3353 -0.3436 0.2945 0.0940 0.1508 -1.7938 -0.0594 0.0348 70 O1 2pz 0.3853 0.3388 -0.3956 0.0495 -0.3675 0.6894 0.7829 1.2048 0.1281 -0.1786 71 O1 3d0 0.0222 -0.0361 -0.0244 0.0031 0.0449 -0.0403 0.0412 -0.0031 -0.0178 -0.2029 72 O1 3d1+ 0.0533 -0.0586 -0.0024 -0.0094 0.0246 0.0133 0.0428 -0.1271 -0.0117 0.1008 73 O1 3d2+ -0.0165 0.0201 0.0211 -0.0017 -0.0310 0.0454 -0.0511 -0.0040 0.0655 -0.0979 74 O23 1s -0.0537 0.0271 0.0102 -0.0477 -0.0583 0.1075 -0.0929 0.0099 -0.5898 -0.4651 75 O23 1s 0.0711 -0.1289 0.0170 -0.0019 -0.0023 0.1496 -0.1478 -0.0014 -0.4403 -0.8862 76 O23 2px 0.3176 -0.2227 -0.0593 -0.0482 -0.1040 0.4157 -0.3468 0.0169 -0.4633 -0.0505 77 O23 2px -0.4274 0.2553 0.0577 0.1413 0.2825 -0.8422 0.6978 -0.0464 1.5406 0.0468 78 O23 2px -0.0442 0.3986 0.4427 0.1159 -0.6725 0.3695 -0.6564 -0.0472 0.8792 -0.0096 79 O23 2py -0.0292 -0.1440 -0.0610 -0.1939 -0.0100 0.4613 -0.3718 0.0085 -0.8080 -0.1075 80 O23 2py 0.2253 0.0561 0.0244 0.3906 0.2568 -1.2809 1.0676 -0.0324 2.6228 0.1308 81 O23 2py -0.1080 0.1589 -0.0690 0.0086 0.2204 -0.5427 0.5104 -0.0034 1.3387 -0.0801 82 O23 2pz 0.3201 0.5426 0.1547 0.0592 -0.0626 0.7799 0.8050 -0.1172 0.0473 -0.0460 83 O23 2pz -0.8955 -0.8876 -0.2551 -0.1154 0.1031 -1.4147 -1.4957 0.3704 -0.1027 -0.0363 84 O23 2pz 0.2308 -0.0768 0.7791 0.1856 0.0295 2.0179 2.6179 1.2733 0.2033 -0.4784 85 O23 3d2- 0.0243 -0.0233 -0.0211 -0.0025 0.0230 -0.0678 0.0742 0.0042 0.0845 -0.3083 86 O23 3d1- 0.0958 -0.0041 -0.0080 0.0133 0.0034 0.0746 0.0999 -0.0743 0.0113 -0.2153 87 O23 3d0 -0.0135 0.0395 0.0308 0.0261 -0.0355 0.0383 -0.0693 -0.0099 -0.0143 -0.6997 88 O23 3d1+ 0.0406 -0.0186 -0.0069 0.0194 -0.0005 0.0243 0.0466 -0.0011 0.0046 -0.1617 89 O23 3d2+ 0.0438 -0.0235 -0.0034 0.0087 -0.0080 0.0125 -0.0134 0.0069 -0.0634 0.2029 90 N12 1s -0.0012 0.0130 0.0016 -0.0193 -0.0046 0.0076 -0.0152 0.0060 -0.0102 0.0022 91 N12 2px -0.2203 -0.3345 -0.1901 0.4306 -0.8268 -0.0924 0.2534 -0.2009 0.0594 -0.0652 92 N12 2px 0.4657 0.3420 0.1424 -0.5812 0.8698 0.2535 -0.1294 0.0742 -0.1467 -0.0108 93 N12 2py 0.4318 0.2948 -0.1500 -0.4785 -0.1648 -0.0778 -0.0820 0.0248 0.1300 -0.1067 94 N12 2py -0.6001 -0.3294 0.3003 0.4597 0.0653 0.2592 0.0585 0.2286 -0.3026 -0.1030 95 N12 2pz -0.3076 -0.2633 0.3268 0.5688 0.7303 0.1736 0.0899 0.0951 -0.0526 -0.0767 96 N12 2pz 0.4669 0.5444 -0.4422 -0.7469 -0.8889 -0.1885 -0.0964 0.1859 0.3445 0.0569 97 N3 1s 0.0027 -0.0065 -0.0083 0.0002 -0.0026 -0.0075 0.0133 -0.0031 -0.0049 -0.0007 98 N3 2px 0.2326 -0.1825 -0.0411 0.3022 -0.3577 -0.0324 0.0774 -0.0753 -0.1047 0.0650 99 N3 2px -0.2337 0.2441 0.1038 -0.2635 0.2897 0.0290 -0.2940 0.0780 0.2140 0.0523 100 N3 2pz 0.0816 -0.0267 0.0304 0.1401 -0.1093 0.0279 -0.0111 -0.0082 -0.0081 -0.0293 101 N3 2pz -0.0930 0.0386 -0.0707 -0.2025 0.0101 0.0567 0.1978 -0.1046 0.1635 0.0099 102 N45 1s -0.0072 -0.0073 -0.0084 -0.0065 -0.0055 0.0165 -0.0064 -0.0052 -0.0125 -0.0001 103 N45 2px 0.3240 -0.0334 0.7494 -0.4652 -0.1574 -0.2728 0.0408 0.2089 0.0616 -0.0057 104 N45 2px -0.5115 -0.0436 -0.7561 0.5550 0.1550 0.2027 -0.2264 -0.0884 -0.1845 0.0353 105 N45 2py -0.5515 -0.2798 0.0279 -0.1589 -0.1424 0.1467 0.1014 -0.0120 0.1137 0.0031 106 N45 2py 0.4848 0.5826 -0.0556 0.1135 -0.0300 -0.1054 -0.4141 -0.2773 -0.3189 0.0317 107 N45 2pz -0.3565 -0.6549 0.3554 -0.6229 -0.2421 0.1528 0.2549 0.1553 0.0401 -0.0007 108 N45 2pz 0.6986 0.7757 -0.3259 0.7971 0.2702 -0.2083 -0.3375 0.0738 -0.2544 -0.0882 109 N6 1s -0.0007 0.0006 0.0047 -0.0092 0.0027 -0.0100 0.0073 0.0061 -0.0068 -0.0003 110 N6 2px 0.0437 0.0806 0.4539 0.1476 -0.0867 -0.0712 -0.0711 0.0405 -0.0733 -0.0038 111 N6 2px -0.1743 0.0642 -0.3818 -0.1086 -0.0300 0.2559 0.0713 -0.0594 0.2049 -0.0115 112 N6 2pz -0.2415 0.1033 -0.4728 -0.2980 0.0292 0.0943 0.1151 0.0221 0.0194 -0.0055 113 N6 2pz 0.1896 0.1163 0.4784 0.5002 -0.0552 0.0704 -0.0812 -0.1620 -0.1411 -0.0227 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.1290 2.1367 2.1768 2.2314 2.3484 2.3858 2.4203 2.4926 2.5845 2.6175 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0110 -0.0474 -0.0991 -0.0027 0.0281 0.0954 0.2426 0.0225 0.0061 -0.0708 2 FE1 1s 0.0392 -0.1865 -0.3811 -0.0173 0.1159 0.4117 0.9864 0.1004 0.0515 -0.2862 3 FE1 1s -0.0142 0.1416 0.2564 0.0368 -0.1038 -0.4232 -0.8385 -0.1147 -0.1610 0.2243 4 FE1 1s -0.0688 0.0095 0.3897 -0.2605 0.2317 1.1501 0.5537 0.2686 0.5507 0.0420 5 FE1 1s -0.3250 1.0811 4.3168 -0.9878 0.1783 -0.4401 1.4469 0.0115 0.4826 0.1988 6 FE1 1s -0.0345 0.0916 0.4338 -0.1229 0.0349 0.0418 0.1720 0.0167 0.1259 0.0379 7 FE1 2px 0.0813 0.0668 0.0038 0.0402 0.0851 0.0022 -0.0107 -0.0494 0.0188 -0.0318 8 FE1 2px 0.6549 0.5380 0.0310 0.3248 0.6920 0.0183 -0.0874 -0.4046 0.1548 -0.2628 9 FE1 2px -0.8242 -0.6734 -0.0344 -0.4082 -0.9199 -0.0084 0.1033 0.5055 -0.1755 0.2673 10 FE1 2px 0.9034 0.6315 -0.0859 0.1128 1.3594 -0.2472 -0.0246 0.1040 -0.2683 0.4746 11 FE1 2px 0.2967 0.2007 -0.0279 0.0096 0.3335 -0.0472 -0.0154 -0.0288 -0.0828 0.0837 12 FE1 2pz 0.0029 -0.0270 -0.0522 0.0003 0.0085 0.0601 -0.0606 0.0092 0.0322 0.0226 13 FE1 2pz 0.0231 -0.2171 -0.4209 0.0023 0.0689 0.4904 -0.4954 0.0758 0.2641 0.1859 14 FE1 2pz -0.0361 0.2819 0.5743 -0.0145 -0.0871 -0.6115 0.5925 -0.0931 -0.3237 -0.2287 15 FE1 2pz 0.1757 -0.5029 -1.7352 0.3831 -0.0209 0.1827 -0.4695 -0.0196 -0.3112 -0.0555 16 FE1 2pz 0.1070 -0.3203 -1.3598 0.3462 -0.0725 0.0643 -0.4658 -0.0200 -0.3066 -0.1059 17 FE1 3d0 0.0048 -0.0057 -0.0338 0.0081 0.0011 0.0089 -0.0182 0.0034 0.0417 0.0180 18 FE1 3d0 -0.0198 0.0333 0.1882 -0.0527 0.0098 0.0042 0.0866 -0.0039 -0.0502 -0.0271 19 FE1 3d0 -0.0491 0.1191 0.3671 -0.1027 -0.0053 -0.0869 0.1601 0.0018 0.0966 -0.0209 20 FE1 3d1+ -0.0196 0.0382 -0.0207 -0.0144 0.0479 -0.0226 0.0150 0.0434 -0.0320 0.1000 21 FE1 3d1+ 0.0209 -0.0833 0.0688 0.0849 -0.1405 0.0929 -0.0620 -0.2397 0.2029 -0.4412 22 FE1 3d1+ -0.2680 -0.0433 0.0159 0.0095 -0.7273 0.1198 0.0324 0.0897 0.1139 -0.1186 23 FE1 3d2+ -0.0670 -0.0187 -0.0094 -0.0241 0.0400 0.0009 -0.0149 -0.0423 0.0292 -0.0696 24 FE1 3d2+ 0.1839 0.0218 0.0189 0.0419 -0.0914 -0.0239 0.0567 0.1811 -0.1523 0.3088 25 FE1 3d2+ 0.4952 0.1758 0.0193 0.0783 0.1805 -0.0041 -0.0195 -0.1528 0.0363 0.0321 26 FE1 4f0 0.0003 0.0002 0.0059 -0.0025 0.0018 -0.0024 0.0251 -0.0016 -0.0068 -0.0076 27 FE1 4f1+ -0.0033 0.0019 0.0016 0.0070 -0.0076 0.0051 -0.0018 -0.0120 0.0113 -0.0171 28 FE1 4f2+ 0.0168 -0.0016 0.0007 -0.0007 0.0028 -0.0046 0.0041 0.0138 -0.0169 0.0363 29 FE1 4f3+ 0.0009 -0.0029 -0.0052 -0.0003 0.0010 -0.0031 0.0219 -0.0015 -0.0098 -0.0079 30 FE2 1s -0.0062 0.0017 0.1092 -0.0596 0.0465 0.1992 0.0364 0.0456 -0.0250 -0.0208 31 FE2 1s -0.0211 0.0008 0.3866 -0.2232 0.1824 0.7847 0.1472 0.1859 -0.0722 -0.0742 32 FE2 1s 0.0078 0.0187 -0.1611 0.1379 -0.1372 -0.6037 -0.1096 -0.1646 -0.0602 0.0183 33 FE2 1s 0.0896 -0.2619 -1.0496 0.1769 0.0971 0.5231 0.2780 0.1656 0.5104 0.1632 34 FE2 1s 0.3012 -0.9252 -4.1730 1.1270 -0.4043 -0.5279 -1.9397 -0.2228 -0.9767 -0.2940 35 FE2 1s 0.0320 -0.1032 -0.4034 0.0963 -0.0197 0.0017 -0.1719 -0.0042 -0.0089 0.0051 36 FE2 2px -0.0320 -0.0272 0.0194 0.0595 -0.0543 0.0279 0.0109 -0.1001 0.0190 0.0453 37 FE2 2px -0.2538 -0.2168 0.1544 0.4742 -0.4355 0.2237 0.0880 -0.8081 0.1539 0.3691 38 FE2 2px 0.3098 0.2695 -0.1906 -0.5653 0.5673 -0.2924 -0.1043 1.0490 -0.1896 -0.4162 39 FE2 2px -0.6192 -0.6330 0.2017 0.1887 -1.1324 0.4048 0.0805 -1.0922 -0.0304 -0.0357 40 FE2 2px -0.1857 -0.2003 0.0538 0.0838 -0.2506 0.0952 0.0294 -0.2976 -0.0376 0.0661 41 FE2 2pz 0.0061 -0.0103 -0.0868 0.0360 -0.0165 -0.0254 -0.0755 -0.0049 -0.0789 -0.0277 42 FE2 2pz 0.0485 -0.0814 -0.6903 0.2870 -0.1325 -0.2037 -0.6084 -0.0394 -0.6391 -0.2244 43 FE2 2pz -0.0611 0.1040 0.8834 -0.3648 0.1725 0.2989 0.7466 0.0561 0.7739 0.2714 44 FE2 2pz 0.1388 -0.3647 -1.9968 0.6306 -0.2603 -0.6167 -0.9461 -0.0967 -0.1996 0.0023 45 FE2 2pz 0.0899 -0.2988 -1.2486 0.3202 -0.1028 -0.1235 -0.6061 -0.0432 -0.1319 -0.0221 46 FE2 3d0 -0.0004 0.0007 0.0097 -0.0031 0.0037 0.0207 0.0064 0.0064 0.0534 0.0156 47 FE2 3d0 0.0094 -0.0279 -0.1238 0.0293 -0.0112 -0.0413 -0.0791 -0.0160 -0.1078 -0.0156 48 FE2 3d0 0.0010 -0.1015 -0.3570 0.1165 -0.0746 -0.1492 -0.1998 0.0019 0.0056 -0.0083 49 FE2 3d1+ 0.0713 -0.0106 0.0015 0.0205 0.0588 -0.0273 0.0094 0.0436 0.0010 0.0937 50 FE2 3d1+ -0.2263 -0.0654 0.0157 -0.0763 -0.2329 0.0843 -0.0218 -0.0938 -0.0761 -0.2956 51 FE2 3d1+ -0.0694 -0.2619 0.0032 -0.1555 -0.4658 0.1414 0.0312 -0.5422 -0.0498 0.1164 52 FE2 3d2+ 0.0126 0.0447 -0.0402 -0.0847 0.0150 -0.0135 0.0048 -0.0111 0.0120 0.0613 53 FE2 3d2+ -0.0406 -0.1570 0.1060 0.1850 -0.0883 0.0448 -0.0148 0.0251 -0.0751 -0.2025 54 FE2 3d2+ -0.0599 -0.2693 0.1486 0.2649 -0.0627 0.0753 0.0222 -0.3182 0.0676 0.0387 55 FE2 4f0 0.0000 0.0014 -0.0023 0.0020 -0.0018 -0.0111 0.0088 -0.0010 0.0146 0.0038 56 FE2 4f1+ 0.0058 0.0086 -0.0011 0.0051 0.0101 -0.0019 -0.0002 0.0027 0.0042 0.0059 57 FE2 4f2+ 0.0025 0.0152 -0.0066 -0.0076 0.0102 -0.0044 0.0009 0.0078 0.0060 0.0162 58 FE2 4f3+ -0.0011 0.0006 0.0139 -0.0062 0.0033 0.0151 -0.0023 0.0021 -0.0131 -0.0045 59 H1 1s 0.1045 0.0229 0.0106 0.1129 0.0556 0.1402 0.1026 0.0003 0.0517 -0.3175 60 H1 1s 0.3105 -0.0676 0.1538 0.2067 0.0787 -0.2085 -0.1766 -0.5501 -0.0483 0.2602 61 H23 1s -0.0584 -0.0626 -0.0743 -0.1244 0.0559 0.3155 0.3136 -0.0068 -1.0065 -0.0160 62 H23 1s -0.3031 0.1927 0.0398 -0.1041 -0.2527 -0.6203 -0.4027 0.3986 0.3531 -0.0804 63 O1 1s -0.5220 0.4533 -0.1043 -0.1376 -0.0242 0.3868 0.3578 0.5645 -0.0486 -0.5200 64 O1 1s -0.8826 0.5820 -0.1797 -0.3921 -0.1172 0.6620 0.5843 1.2996 -0.0429 -0.8850 65 O1 2px 0.1006 0.0928 0.0299 0.1589 0.0681 0.0561 0.0552 -0.1901 -0.0270 -0.1027 66 O1 2px -0.3249 -0.1435 -0.1131 -0.3498 -0.2084 -0.2404 -0.1752 0.3970 0.0073 0.4039 67 O1 2px -0.2708 0.0222 -0.1996 -0.1933 -0.0936 0.2595 0.2230 0.6776 0.1083 -0.3412 68 O1 2pz 0.0060 0.0007 -0.0236 0.0018 0.0452 0.0308 -0.0841 0.0611 -0.0508 0.1453 69 O1 2pz -0.1875 -0.1698 -0.0100 0.0510 -0.3657 0.0047 0.1115 -0.2944 0.1388 -0.4955 70 O1 2pz -0.4830 -0.4844 -0.2510 0.1977 -0.4431 0.1194 -0.0656 -0.2326 -0.0315 -0.0156 71 O1 3d0 0.0188 -0.2998 0.1288 -0.5185 0.1520 -0.3217 -0.0793 -0.1574 -0.0004 -0.2850 72 O1 3d1+ 0.1609 0.2098 0.2308 -0.1731 0.1588 0.1412 -0.2572 0.2879 -0.1879 0.7094 73 O1 3d2+ 0.0623 -0.1842 0.0914 -0.2654 0.1095 -0.2910 -0.1419 -0.3684 -0.0680 0.2425 74 O23 1s 0.5402 -0.6431 0.2697 -0.1639 0.3451 0.8246 0.7886 -0.3974 -0.9475 -0.0572 75 O23 1s 0.9417 -0.9486 0.4720 -0.1566 0.7221 1.6153 1.3182 -1.0075 -1.4425 0.0524 76 O23 2px 0.0112 0.0449 -0.0115 0.0033 0.0736 -0.0030 -0.0685 -0.1812 0.1818 0.0794 77 O23 2px -0.0660 -0.0713 0.0491 -0.0151 -0.1682 0.1499 0.2481 0.4919 -0.6421 -0.2071 78 O23 2px -0.0394 -0.0359 0.1240 -0.0778 -0.1936 -0.4351 -0.2844 0.4573 0.3728 -0.2098 79 O23 2py 0.0683 0.0729 0.0412 0.1543 0.0066 -0.0095 -0.1165 -0.0882 0.3566 0.0663 80 O23 2py -0.1967 -0.1745 -0.0563 -0.4327 0.0578 0.2737 0.4271 0.1162 -1.2955 -0.0913 81 O23 2py -0.3191 0.2174 0.1104 -0.1228 -0.2317 -0.6475 -0.4407 0.2836 0.2216 -0.0021 82 O23 2pz -0.0148 -0.0269 -0.0054 -0.0052 -0.0384 0.1376 -0.2145 -0.0337 -0.0319 -0.1357 83 O23 2pz 0.2397 0.1639 -0.2406 0.0454 0.3302 -0.4190 0.3613 0.2269 -0.0017 0.5014 84 O23 2pz 0.5549 0.2721 -0.8011 0.0213 0.3740 -0.0905 -0.2727 0.1739 -0.1709 -0.0878 85 O23 3d2- 0.2879 -0.1245 0.4244 0.4013 -0.3902 -0.5137 -0.2510 0.5078 0.5757 -0.1510 86 O23 3d1- -0.0988 -0.2150 -0.5091 0.3817 0.5291 -0.6248 0.6421 0.2440 0.0137 0.5848 87 O23 3d0 -0.0999 0.3626 0.5182 0.3251 -0.2292 -0.3179 0.0596 -0.0198 -0.8687 -0.0321 88 O23 3d1+ 0.6841 0.4558 -0.4805 -0.4664 -0.7946 -0.1353 0.3884 -0.1388 0.0540 0.2129 89 O23 3d2+ 0.7465 -0.7474 0.1608 0.2795 -0.1351 0.2399 0.1366 0.3364 -0.2344 -0.0831 90 N12 1s -0.0012 -0.0009 -0.0009 0.0003 0.0010 0.0068 -0.0017 0.0002 0.0058 -0.0004 91 N12 2px 0.0030 -0.0026 -0.0348 0.0352 -0.0007 0.0408 -0.0180 -0.0295 0.0221 -0.0122 92 N12 2px -0.2130 -0.1402 -0.1025 -0.1331 0.0015 0.0164 0.0089 0.1093 0.0210 -0.1234 93 N12 2py 0.0296 -0.0068 -0.0752 0.0214 0.0652 0.0468 -0.0357 -0.0114 0.0325 -0.0162 94 N12 2py 0.1606 0.0191 -0.0994 0.0700 -0.0230 0.1010 0.0445 -0.0571 0.0242 -0.0144 95 N12 2pz 0.0176 0.0091 -0.0490 0.0313 0.0367 0.0566 -0.0250 -0.0098 0.0257 -0.0170 96 N12 2pz 0.0294 -0.0420 -0.0512 -0.0065 0.1491 -0.0497 -0.0585 -0.0360 0.0257 0.0527 97 N3 1s 0.0010 -0.0003 -0.0014 -0.0009 -0.0005 0.0031 -0.0009 0.0023 0.0015 0.0032 98 N3 2px 0.0206 0.0520 0.0519 0.0245 0.0507 -0.0258 0.0082 -0.0431 0.0029 -0.0421 99 N3 2px 0.0191 0.0026 0.0675 -0.0259 -0.0399 -0.0387 -0.0328 -0.0218 0.0218 -0.0326 100 N3 2pz -0.0087 -0.0398 -0.0267 -0.0235 -0.0197 0.0213 -0.0048 0.0199 -0.0013 0.0221 101 N3 2pz -0.0256 0.0366 -0.0193 0.0421 -0.1705 0.0209 -0.0185 0.0332 0.0452 -0.0139 102 N45 1s 0.0009 0.0006 0.0012 -0.0010 0.0022 0.0059 0.0077 0.0009 0.0105 0.0049 103 N45 2px 0.0114 0.0365 0.0534 0.0060 0.0240 0.0249 0.0367 -0.0112 0.0326 0.0332 104 N45 2px -0.0085 0.0483 -0.0396 -0.2599 0.0156 -0.0011 0.0465 0.1809 0.0155 0.0183 105 N45 2py -0.0155 0.0070 0.0895 -0.0315 -0.0160 0.0504 0.0637 -0.0331 0.0600 0.0442 106 N45 2py 0.0008 -0.0522 0.1563 0.1040 0.0675 0.1070 0.0990 -0.0398 0.0609 0.0119 107 N45 2pz 0.0120 -0.0163 -0.0573 0.0019 0.0093 -0.0427 -0.0639 0.0209 -0.0485 -0.0340 108 N45 2pz -0.0233 0.0280 0.0263 0.0662 0.0751 0.0264 0.0467 0.1189 -0.0433 -0.0617 109 N6 1s -0.0008 -0.0011 0.0010 -0.0005 0.0007 0.0024 0.0031 0.0014 0.0041 -0.0004 110 N6 2px 0.0009 0.0000 -0.0531 0.0351 -0.0327 -0.0129 -0.0271 -0.0471 -0.0210 0.0252 111 N6 2px 0.0183 -0.0262 -0.0451 0.0262 0.0269 -0.0665 -0.0509 0.0053 -0.0103 0.0233 112 N6 2pz -0.0058 0.0101 -0.0240 0.0328 -0.0261 -0.0069 -0.0231 -0.0300 -0.0144 0.0190 113 N6 2pz 0.0076 -0.0692 -0.0074 -0.0933 -0.0782 0.0437 0.0259 -0.1166 -0.0363 0.0014 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.6581 2.7660 2.9949 3.2186 3.4516 4.9070 4.9165 4.9570 4.9669 5.1190 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0465 -0.3644 0.0612 0.4866 -0.1955 0.0010 -0.0148 0.0001 0.0332 -0.0226 2 FE1 1s 0.1848 -1.5714 0.2731 2.2357 -0.9308 0.0050 -0.0742 0.0002 0.1732 -0.1134 3 FE1 1s -0.1271 1.6179 -0.3088 -2.7052 1.2284 -0.0071 0.1025 0.0003 -0.2674 0.1572 4 FE1 1s -0.0919 -1.3766 0.3472 4.0082 -1.4589 0.0110 -0.1635 -0.0048 0.4417 -0.3412 5 FE1 1s -0.1754 0.6613 -0.0998 -1.7141 -0.0414 -0.0131 -0.2610 0.0026 -0.2381 -0.2553 6 FE1 1s -0.0431 -0.0326 0.0077 0.1658 0.0466 -0.0003 -0.0398 0.0002 -0.0224 -0.0376 7 FE1 2px 0.0078 0.0025 0.0137 0.0000 0.0002 0.0002 -0.0001 0.0008 0.0000 0.0000 8 FE1 2px 0.0634 0.0205 0.1155 0.0000 0.0020 0.0019 -0.0006 0.0084 -0.0002 -0.0002 9 FE1 2px -0.0953 -0.0152 -0.0779 -0.0038 0.0001 -0.0030 0.0008 0.0061 -0.0003 0.0003 10 FE1 2px -0.1120 -0.1272 -0.6803 0.0458 -0.0272 -0.0070 0.0020 -0.2952 0.0040 -0.0024 11 FE1 2px -0.0941 -0.0322 -0.1108 0.0149 -0.0094 -0.0004 -0.0025 -0.0146 0.0007 -0.0023 12 FE1 2pz -0.0182 0.0299 -0.0032 -0.0063 0.0041 0.0000 0.0013 0.0001 0.0008 0.0009 13 FE1 2pz -0.1497 0.2490 -0.0272 -0.0520 0.0348 0.0003 0.0121 0.0007 0.0077 0.0086 14 FE1 2pz 0.1858 -0.3338 0.0470 0.2143 -0.1434 -0.0003 -0.0284 -0.0016 0.0116 -0.0251 15 FE1 2pz 0.1049 0.4697 -0.1834 -2.7542 0.6473 -0.0040 0.2432 0.0101 -0.2655 0.2797 16 FE1 2pz 0.1160 -0.0393 -0.0034 -0.0006 0.0425 0.0018 0.1109 -0.0015 0.0582 0.0913 17 FE1 3d0 -0.0183 -0.0162 -0.0039 -0.0851 0.0201 -0.0006 0.0088 -0.0002 0.0016 0.0172 18 FE1 3d0 0.0202 0.0609 0.0118 0.3950 0.0322 -0.0003 -0.0390 -0.0008 -0.0116 -0.0650 19 FE1 3d0 -0.0096 -0.4804 0.0949 1.1752 -0.1748 0.0024 -0.1103 -0.0052 0.1015 -0.0572 20 FE1 3d1+ 0.0236 -0.0144 -0.0952 0.0055 -0.0036 -0.0032 0.0001 -0.0231 0.0002 -0.0001 21 FE1 3d1+ 0.0207 0.0780 0.4663 -0.0250 0.0175 0.0093 -0.0017 0.1255 -0.0026 0.0000 22 FE1 3d1+ 0.1145 0.0542 0.2270 -0.0098 0.0106 0.0102 -0.0008 0.1178 0.0007 0.0025 23 FE1 3d2+ 0.0002 0.0066 0.0244 -0.0013 0.0006 -0.0017 -0.0008 0.0140 0.0005 -0.0001 24 FE1 3d2+ -0.0442 -0.0419 -0.1817 0.0094 -0.0064 0.0032 0.0013 -0.0753 0.0011 0.0002 25 FE1 3d2+ 0.0915 -0.0236 -0.2505 0.0180 -0.0097 0.0163 -0.0038 -0.0346 0.0025 -0.0022 26 FE1 4f0 0.0052 -0.0031 -0.0022 -0.0011 0.0937 0.0075 0.7213 0.0096 0.6784 0.0142 27 FE1 4f1+ 0.0070 0.0051 0.0399 -0.0016 0.0020 -0.8539 0.0002 -0.5143 0.0160 -0.0007 28 FE1 4f2+ -0.0042 -0.0079 -0.0574 0.0031 -0.0036 -0.5197 -0.0108 0.8486 0.0061 0.0008 29 FE1 4f3+ 0.0059 0.0017 -0.0036 -0.0527 0.0708 0.0158 -0.6897 -0.0040 0.7118 -0.0369 30 FE2 1s 0.0618 -0.2669 0.0286 -0.4500 -0.4354 0.0004 0.0248 0.0005 0.0316 0.0146 31 FE2 1s 0.2363 -1.1053 0.1229 -1.9998 -2.0054 0.0022 0.1215 0.0022 0.1587 0.0717 32 FE2 1s -0.1410 1.0137 -0.1269 2.2376 2.4618 -0.0032 -0.1637 -0.0027 -0.2267 -0.0961 33 FE2 1s -0.2063 -0.3303 0.0646 -3.1118 -3.1608 0.0032 0.3525 0.0059 0.3188 0.1494 34 FE2 1s 0.2868 0.0196 0.0019 1.6610 0.7679 0.0108 0.2088 -0.0042 0.1762 0.3014 35 FE2 1s -0.0050 -0.0060 -0.0050 -0.1742 -0.0325 0.0006 0.0357 0.0000 0.0105 0.0421 36 FE2 2px 0.0598 0.0032 0.0208 -0.0008 0.0002 0.0013 0.0000 0.0034 0.0000 0.0000 37 FE2 2px 0.4866 0.0258 0.1721 -0.0065 0.0022 0.0121 -0.0003 0.0305 -0.0003 0.0002 38 FE2 2px -0.5687 -0.0217 -0.1382 0.0070 0.0011 -0.0173 0.0003 -0.0443 0.0003 -0.0006 39 FE2 2px -0.1964 -0.1130 -0.6880 0.0038 -0.0371 -0.0066 0.0010 0.0542 0.0011 0.0031 40 FE2 2px -0.0508 -0.0262 -0.1015 0.0020 -0.0079 0.0108 0.0010 -0.0059 0.0006 0.0034 41 FE2 2pz 0.0404 -0.0443 0.0035 -0.0102 -0.0074 0.0000 0.0013 0.0000 0.0013 0.0014 42 FE2 2pz 0.3289 -0.3630 0.0294 -0.0848 -0.0622 0.0003 0.0115 0.0002 0.0128 0.0129 43 FE2 2pz -0.3929 0.4277 -0.0395 0.1880 0.2350 -0.0008 -0.0292 -0.0004 -0.0435 -0.0272 44 FE2 2pz -0.0079 0.1624 -0.0146 -2.1129 -1.7875 0.0035 0.2895 0.0049 0.2188 0.2245 45 FE2 2pz 0.0210 -0.0286 0.0023 0.0343 -0.0279 0.0030 0.0792 -0.0001 0.0509 0.1204 46 FE2 3d0 -0.0188 -0.0451 0.0023 0.0623 0.0557 -0.0003 -0.0180 -0.0002 -0.0172 -0.0097 47 FE2 3d0 0.0255 0.1766 -0.0191 -0.3404 -0.1395 0.0006 0.0672 0.0010 0.0411 0.0384 48 FE2 3d0 0.0268 -0.2159 0.0117 -1.0582 -0.6805 0.0005 0.0604 0.0035 0.1041 0.0978 49 FE2 3d1+ 0.0723 0.0143 0.1177 -0.0018 0.0044 -0.0016 -0.0001 0.0032 0.0000 -0.0002 50 FE2 3d1+ -0.3738 -0.0715 -0.5176 0.0099 -0.0207 -0.0082 0.0008 -0.0372 0.0004 -0.0001 51 FE2 3d1+ -0.0523 -0.0506 -0.2142 0.0136 -0.0176 0.0053 -0.0005 0.0355 0.0026 0.0022 52 FE2 3d2+ 0.0706 0.0068 0.0367 -0.0007 0.0014 0.0005 0.0000 0.0015 -0.0001 0.0006 53 FE2 3d2+ -0.3031 -0.0386 -0.2133 0.0061 -0.0092 -0.0065 0.0003 -0.0207 0.0004 -0.0005 54 FE2 3d2+ 0.1333 -0.0203 -0.2499 -0.0103 -0.0066 0.0021 0.0002 0.0308 -0.0017 0.0040 55 FE2 4f0 -0.0097 0.0027 0.0026 0.0344 -0.0670 0.0014 -0.0234 -0.0018 0.1084 0.7377 56 FE2 4f1+ 0.0146 0.0039 0.0348 -0.0007 0.0028 0.0143 -0.0008 0.0782 -0.0024 0.0170 57 FE2 4f2+ 0.0257 0.0059 0.0509 -0.0016 0.0028 0.0116 -0.0005 0.0694 0.0002 -0.0085 58 FE2 4f3+ 0.0097 -0.0076 -0.0006 0.0141 0.0732 -0.0011 -0.0322 -0.0001 -0.0930 0.6702 59 H1 1s 0.6952 0.3630 -0.4206 0.0698 -0.1297 0.0063 0.0028 0.0060 -0.0042 -0.0024 60 H1 1s -0.2314 -0.0295 -0.1466 -0.0640 0.3485 0.0337 -0.0217 0.0432 -0.0769 0.0203 61 H23 1s -0.3082 0.5778 0.3618 0.0942 -0.2010 -0.0066 0.0063 -0.0063 -0.0091 -0.0048 62 H23 1s 0.0514 0.1321 0.0592 -0.1525 0.7336 -0.0358 -0.0419 -0.0408 -0.1536 0.0426 63 O1 1s 0.5589 -0.0195 1.4119 -0.3608 0.9996 -0.0053 -0.0081 0.1647 -0.1674 0.0124 64 O1 1s 0.8140 0.1696 2.4743 -0.6621 1.9738 -0.0182 -0.0140 0.2972 -0.3408 0.0228 65 O1 2px 0.2671 -0.0133 0.0772 -0.0584 0.1749 0.0130 -0.0029 0.0465 -0.0429 0.0036 66 O1 2px -0.9795 -0.3182 -0.2549 0.2501 -0.9496 -0.0380 0.0167 -0.1749 0.2203 -0.0202 67 O1 2px 0.3081 -0.1274 0.3991 0.0358 -0.3933 -0.0240 0.0267 0.0198 0.0704 -0.0242 68 O1 2pz 0.0880 -0.0211 0.0117 0.0594 0.0157 0.0118 -0.0024 -0.0299 0.0270 -0.0025 69 O1 2pz -0.2722 0.0980 -0.0511 -0.5003 -0.1237 -0.0253 0.0328 0.1234 -0.0706 0.0323 70 O1 2pz 0.0745 -0.1070 0.0356 0.8031 0.1904 0.0086 -0.0122 0.0056 0.0475 -0.0002 71 O1 3d0 0.5677 0.2426 -0.0291 0.0661 -0.1679 -0.0032 0.0018 0.0146 0.0109 -0.0018 72 O1 3d1+ 0.3904 -0.0845 0.0461 0.2480 0.0556 0.0033 -0.0142 -0.0497 0.0231 -0.0140 73 O1 3d2+ -0.4226 -0.4008 0.5480 -0.1106 0.2495 -0.0004 -0.0033 0.0278 -0.0281 0.0036 74 O23 1s 0.1533 -0.6913 -1.4850 -0.5563 1.7854 -0.0051 -0.0120 -0.1617 -0.3224 0.0253 75 O23 1s 0.2342 -0.8275 -2.7093 -1.0347 3.5771 -0.0026 -0.0218 -0.2927 -0.6600 0.0468 76 O23 2px -0.0032 0.0318 -0.0692 0.0576 -0.1735 -0.0070 0.0021 0.0234 0.0419 -0.0036 77 O23 2px -0.0438 0.2027 0.1791 -0.2488 0.9521 0.0072 -0.0140 -0.0557 -0.2175 0.0208 78 O23 2px 0.2906 0.3337 0.1778 -0.0784 0.4430 -0.0150 -0.0259 0.0691 -0.0742 0.0238 79 O23 2py 0.0245 0.0996 0.1553 0.0882 -0.2884 0.0215 0.0035 0.0389 0.0719 -0.0069 80 O23 2py -0.2460 0.1880 -0.6549 -0.3922 1.6041 -0.0612 -0.0228 -0.1659 -0.3738 0.0365 81 O23 2py -0.0993 0.4536 0.2045 -0.1024 0.7352 -0.0206 -0.0419 -0.0140 -0.1248 0.0406 82 O23 2pz -0.0369 -0.0372 -0.0021 0.1114 0.0284 -0.0097 -0.0053 0.0296 0.0529 -0.0048 83 O23 2pz 0.1604 0.1812 -0.0130 -0.9710 -0.2359 0.0194 0.0679 -0.1213 -0.1370 0.0626 84 O23 2pz -0.0251 -0.2243 0.0466 1.6700 0.3751 0.0002 -0.0293 -0.0132 0.0997 -0.0079 85 O23 3d2- 0.2485 -0.5803 -0.2007 -0.1473 0.3797 0.0038 -0.0048 -0.0121 -0.0471 0.0060 86 O23 3d1- 0.1972 0.1251 0.0083 -0.3954 -0.0883 -0.0028 0.0256 -0.0451 -0.0376 0.0238 87 O23 3d0 -0.1997 0.2924 0.0341 0.1180 -0.3119 0.0034 0.0040 -0.0148 0.0217 -0.0035 88 O23 3d1+ 0.0785 0.0746 0.0001 -0.2304 -0.0522 0.0081 0.0148 -0.0176 -0.0218 0.0138 89 O23 3d2+ -0.0807 0.4278 0.6215 0.0674 -0.1998 0.0088 0.0026 0.0330 0.0262 -0.0036 90 N12 1s -0.0014 -0.0028 0.0059 -0.0111 0.0028 -0.0054 0.0207 0.0084 -0.0265 0.0563 91 N12 2px -0.0044 0.0003 0.0031 -0.0068 -0.0053 -0.0021 0.0030 0.0088 -0.0011 0.0051 92 N12 2px -0.0309 -0.0840 0.2195 0.1236 -0.0284 -0.0025 -0.0006 0.0187 0.0088 -0.0038 93 N12 2py -0.0096 0.0022 0.0253 -0.0116 -0.0085 0.0027 0.0062 0.0061 -0.0022 0.0089 94 N12 2py 0.0537 -0.2000 -0.0557 0.2375 -0.0672 0.0026 -0.0087 -0.0217 0.0200 -0.0068 95 N12 2pz -0.0042 -0.0204 0.0230 0.0058 -0.0140 -0.0023 0.0025 0.0053 0.0067 0.0056 96 N12 2pz -0.0473 0.0195 -0.0658 0.2112 -0.0918 0.0053 0.0133 -0.0326 0.0133 -0.0126 97 N3 1s -0.0012 -0.0018 -0.0058 -0.0064 0.0015 0.0047 0.0179 -0.0233 -0.0099 0.0339 98 N3 2px 0.0050 0.0048 0.0241 0.0038 0.0066 0.0012 -0.0034 0.0095 -0.0001 -0.0038 99 N3 2px 0.0017 0.1186 0.0131 -0.1342 0.0382 -0.0011 0.0049 -0.0107 -0.0098 0.0035 100 N3 2pz -0.0008 -0.0126 -0.0179 -0.0009 -0.0057 0.0027 0.0028 -0.0073 0.0023 0.0052 101 N3 2pz -0.0014 0.0292 0.0787 0.1069 -0.0439 -0.0031 0.0054 0.0362 0.0074 -0.0064 102 N45 1s -0.0012 -0.0025 0.0065 0.0035 0.0064 -0.0070 -0.0314 -0.0108 -0.0473 -0.0323 103 N45 2px 0.0086 0.0030 0.0064 0.0072 -0.0031 -0.0007 -0.0037 -0.0029 -0.0054 -0.0037 104 N45 2px 0.0226 -0.0536 0.2182 -0.1371 -0.0909 0.0040 0.0026 0.0111 0.0184 0.0007 105 N45 2py 0.0099 0.0069 0.0299 0.0112 -0.0056 -0.0005 -0.0064 0.0016 -0.0092 -0.0071 106 N45 2py 0.0529 -0.1417 -0.0724 -0.2378 -0.1709 -0.0014 0.0051 0.0119 0.0301 0.0083 107 N45 2pz -0.0111 0.0109 -0.0241 0.0087 0.0181 0.0013 0.0039 -0.0009 0.0051 0.0034 108 N45 2pz 0.0528 -0.0710 0.0723 0.0984 0.1739 -0.0020 -0.0133 -0.0090 0.0066 0.0125 109 N6 1s -0.0047 -0.0017 -0.0065 0.0028 0.0035 0.0061 -0.0160 0.0089 -0.0256 -0.0258 110 N6 2px 0.0503 0.0017 0.0283 -0.0068 0.0041 -0.0006 0.0037 0.0002 0.0055 0.0047 111 N6 2px 0.0393 0.0831 0.0241 0.1288 0.0995 0.0007 -0.0028 0.0143 -0.0182 -0.0039 112 N6 2pz 0.0337 0.0100 0.0225 0.0025 0.0098 -0.0012 0.0020 0.0010 0.0026 0.0024 113 N6 2pz 0.0139 -0.0565 -0.0715 0.0566 0.0804 0.0022 -0.0072 0.0094 0.0042 0.0054 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.1455 5.2265 5.2372 5.4399 5.5001 5.5707 5.6159 40.0687 40.0862 40.3632 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0008 0.0035 0.0315 -0.0051 0.0175 0.0044 0.0009 -0.0001 0.0026 0.0000 2 FE1 1s 0.0042 0.0178 0.1619 -0.0370 0.0934 0.0260 0.0059 0.0002 -0.0273 0.0000 3 FE1 1s -0.0062 -0.0263 -0.2393 0.0927 -0.1482 -0.0496 -0.0128 -0.0003 0.0530 0.0000 4 FE1 1s 0.0101 0.0364 0.3338 -0.3640 0.4766 0.1817 0.0525 0.0005 -0.0985 0.0007 5 FE1 1s 0.0142 0.0153 0.1360 0.4083 -1.2411 -0.3751 -0.1032 0.0033 -0.6571 0.0027 6 FE1 1s 0.0012 0.0005 0.0018 0.0094 -0.0383 -0.0107 -0.0026 0.0003 -0.0556 0.0004 7 FE1 2px -0.0012 0.0028 -0.0003 -0.0005 0.0005 -0.0014 -0.0025 1.2422 0.0067 -0.0600 8 FE1 2px -0.0113 0.0263 -0.0031 -0.0050 0.0055 -0.0144 -0.0249 0.7955 0.0043 -0.0406 9 FE1 2px 0.0160 -0.0379 0.0043 0.0070 -0.0070 0.0162 0.0425 -0.4205 -0.0023 0.0278 10 FE1 2px 0.0215 -0.0042 0.0039 0.0088 -0.0307 0.1554 -0.2551 0.2304 0.0013 -0.1405 11 FE1 2px -0.0098 -0.0101 0.0051 0.0400 -0.0547 0.2145 -0.0250 0.0592 0.0004 -0.0406 12 FE1 2pz 0.0000 -0.0001 -0.0004 0.0086 -0.0051 -0.0030 -0.0010 -0.0067 1.2396 0.0005 13 FE1 2pz -0.0001 -0.0008 -0.0029 0.0835 -0.0494 -0.0295 -0.0093 -0.0043 0.7967 0.0004 14 FE1 2pz 0.0008 0.0037 0.0260 -0.1589 0.0966 0.0565 0.0177 0.0023 -0.4295 -0.0002 15 FE1 2pz -0.0083 -0.0203 -0.1911 0.5883 -0.6411 -0.2799 -0.0789 -0.0020 0.3857 -0.0010 16 FE1 2pz -0.0041 -0.0038 -0.0360 -0.1159 0.2681 0.0874 0.0243 -0.0009 0.1827 -0.0011 17 FE1 3d0 -0.0005 -0.0015 -0.0134 0.0109 -0.0173 -0.0063 -0.0016 0.0000 0.0041 0.0000 18 FE1 3d0 0.0016 0.0027 0.0295 -0.0297 0.0902 0.0286 0.0064 0.0001 -0.0185 0.0001 19 FE1 3d0 0.0016 0.0109 0.1010 -0.1928 0.3876 0.1279 0.0339 0.0007 -0.1204 0.0001 20 FE1 3d1+ -0.0002 -0.0069 0.0007 -0.0023 0.0018 -0.0052 -0.0087 -0.0013 0.0000 -0.0032 21 FE1 3d1+ -0.0141 0.0554 -0.0059 0.0198 -0.0171 0.0546 0.0677 0.0143 0.0000 0.0233 22 FE1 3d1+ -0.0039 -0.0057 -0.0082 -0.1101 0.1329 -0.5061 -0.0266 -0.0877 -0.0004 0.0629 23 FE1 3d2+ -0.0012 0.0038 -0.0004 0.0011 -0.0009 0.0017 0.0079 0.0011 0.0000 0.0003 24 FE1 3d2+ 0.0097 -0.0318 0.0034 -0.0119 0.0107 -0.0290 -0.0564 -0.0093 0.0000 -0.0059 25 FE1 3d2+ 0.0006 0.0230 0.0003 0.0667 -0.0696 0.1964 0.2792 0.0574 0.0003 -0.0251 26 FE1 4f0 0.0022 0.0108 0.0901 -0.0368 -0.0477 -0.0003 0.0029 0.0000 0.0010 0.0000 27 FE1 4f1+ 0.0227 -0.0653 0.0090 0.0039 -0.0046 0.0086 -0.0096 -0.0004 0.0000 -0.0017 28 FE1 4f2+ -0.0248 0.0743 -0.0102 -0.0098 0.0091 -0.0179 -0.0038 0.0003 0.0000 0.0013 29 FE1 4f3+ 0.0028 0.0096 0.0839 -0.0463 0.0063 0.0081 0.0031 0.0000 -0.0006 0.0000 30 FE2 1s 0.0008 0.0045 0.0403 0.0047 -0.0162 -0.0051 -0.0017 0.0000 0.0006 -0.0001 31 FE2 1s 0.0038 0.0235 0.2076 0.0153 -0.0917 -0.0266 -0.0080 0.0000 0.0022 -0.0002 32 FE2 1s -0.0055 -0.0352 -0.3122 0.0092 0.1639 0.0409 0.0100 0.0001 -0.0108 0.0004 33 FE2 1s 0.0084 0.0568 0.4978 -0.0867 -0.5769 -0.1299 -0.0260 -0.0008 0.1343 -0.0006 34 FE2 1s -0.0168 -0.0217 -0.1945 -0.3389 1.2554 0.3675 0.0995 -0.0028 0.5717 -0.0032 35 FE2 1s -0.0013 -0.0022 -0.0175 -0.0162 0.0358 0.0113 0.0038 -0.0004 0.0765 -0.0003 36 FE2 2px -0.0006 -0.0006 0.0000 -0.0004 0.0002 -0.0003 -0.0032 0.0590 0.0004 1.2421 37 FE2 2px -0.0046 0.0006 -0.0005 -0.0032 0.0022 -0.0020 -0.0312 0.0356 0.0003 0.7951 38 FE2 2px 0.0037 -0.0031 0.0013 0.0062 -0.0053 0.0101 0.0468 -0.0124 -0.0001 -0.4203 39 FE2 2px 0.0105 -0.2683 0.0285 -0.0681 0.0775 -0.2732 -0.0990 -0.1186 -0.0006 0.2417 40 FE2 2px -0.0028 -0.0080 -0.0011 -0.0286 0.0425 -0.1839 0.1239 -0.0349 -0.0002 0.0625 41 FE2 2pz -0.0001 0.0003 0.0009 -0.0058 -0.0097 -0.0014 0.0001 -0.0006 0.1061 -0.0074 42 FE2 2pz -0.0010 0.0024 0.0022 -0.0539 -0.0919 -0.0133 0.0008 -0.0004 0.0652 -0.0047 43 FE2 2pz 0.0013 -0.0044 -0.0108 0.0973 0.1728 0.0259 -0.0011 0.0002 -0.0338 0.0025 44 FE2 2pz -0.0006 0.0420 0.2984 -0.2326 -0.8651 -0.1807 -0.0167 -0.0013 0.2306 -0.0021 45 FE2 2pz -0.0041 -0.0066 -0.0415 -0.0488 0.2865 0.0794 0.0190 -0.0010 0.2083 -0.0009 46 FE2 3d0 0.0006 -0.0008 -0.0023 0.0012 0.0209 0.0053 0.0006 0.0000 -0.0005 0.0000 47 FE2 3d0 -0.0005 0.0010 0.0035 0.0148 -0.0940 -0.0276 -0.0043 -0.0001 0.0234 -0.0001 48 FE2 3d0 0.0022 0.0161 0.1303 0.0455 -0.4181 -0.1084 -0.0334 -0.0004 0.0356 -0.0006 49 FE2 3d1+ -0.0044 0.0241 -0.0028 0.0016 -0.0006 0.0019 0.0102 0.0033 0.0000 0.0010 50 FE2 3d1+ 0.0135 -0.1253 0.0157 -0.0099 0.0026 -0.0009 -0.0867 -0.0247 -0.0001 -0.0120 51 FE2 3d1+ 0.0046 -0.0942 0.0050 -0.0526 0.0814 -0.3842 0.3633 -0.0544 -0.0002 0.0928 52 FE2 3d2+ 0.0019 0.0150 -0.0014 0.0019 -0.0010 0.0038 0.0072 0.0004 0.0000 0.0010 53 FE2 3d2+ -0.0015 -0.0748 0.0091 -0.0103 0.0043 -0.0121 -0.0605 -0.0068 0.0000 -0.0086 54 FE2 3d2+ -0.0116 -0.0273 0.0058 0.0390 -0.0104 0.0039 0.3413 -0.0197 -0.0002 0.0593 55 FE2 4f0 -0.0215 -0.0730 -0.6477 0.1120 -0.0357 -0.0172 -0.0157 0.0000 0.0018 0.0000 56 FE2 4f1+ 0.8630 -0.4955 0.0443 -0.0115 0.0017 -0.0273 0.0061 -0.0018 0.0000 -0.0003 57 FE2 4f2+ -0.5036 -0.8534 0.1010 -0.0121 -0.0031 -0.0253 0.0243 -0.0014 0.0000 -0.0004 58 FE2 4f3+ -0.0042 0.0829 0.7219 -0.0844 -0.0415 0.0008 0.0033 0.0000 -0.0002 0.0000 59 H1 1s -0.0059 0.0068 -0.0065 0.0127 -0.0049 0.0139 0.0445 0.0153 -0.0033 0.0138 60 H1 1s -0.0405 0.0427 -0.0814 0.1556 0.0386 -0.0106 0.0085 0.0333 0.0111 0.0303 61 H23 1s 0.0054 -0.0089 -0.0123 0.0020 0.0072 -0.0160 -0.0440 -0.0152 -0.0069 -0.0138 62 H23 1s 0.0366 -0.0731 -0.1481 0.3021 0.0843 -0.0457 -0.0405 -0.0334 0.0216 -0.0300 63 O1 1s -0.0132 0.1579 -0.2037 0.0674 0.0283 -0.0284 -0.0813 0.0013 0.0003 0.0012 64 O1 1s -0.0170 0.2816 -0.4109 0.1529 0.0772 -0.0899 -0.2532 -0.0424 0.0253 -0.0380 65 O1 2px -0.0173 0.0464 -0.0517 0.0390 0.0059 0.0041 0.0189 0.0181 -0.0051 0.0163 66 O1 2px 0.0567 -0.1689 0.2590 -0.2237 -0.0367 -0.0175 -0.0980 -0.0585 -0.0056 -0.0530 67 O1 2px 0.0265 0.0271 0.0644 -0.1903 -0.0119 -0.0529 -0.2159 -0.0467 -0.0201 -0.0425 68 O1 2pz 0.0111 0.0210 -0.0221 0.0034 -0.0014 0.0117 -0.0043 -0.0009 0.0044 0.0010 69 O1 2pz -0.0251 -0.0892 0.0658 0.0016 -0.0578 -0.0861 0.0197 -0.0258 0.0051 0.0281 70 O1 2pz 0.0031 -0.0106 -0.0471 -0.1331 0.4568 0.0661 0.0540 -0.0874 0.0315 0.0955 71 O1 3d0 0.0025 0.0172 0.0077 -0.0155 -0.0071 0.0074 0.0168 0.0027 -0.0047 0.0024 72 O1 3d1+ 0.0037 0.0356 -0.0220 -0.0036 0.0220 0.0064 0.0008 -0.0026 0.0006 0.0029 73 O1 3d2+ -0.0028 0.0265 -0.0332 0.0162 0.0022 0.0022 0.0085 0.0048 -0.0014 0.0043 74 O23 1s 0.0028 -0.2155 -0.3347 0.1619 0.0249 0.0037 0.0626 -0.0012 0.0006 -0.0011 75 O23 1s -0.0038 -0.4023 -0.6888 0.4036 0.0585 0.0278 0.2091 0.0421 0.0513 0.0386 76 O23 2px 0.0070 0.0319 0.0423 -0.0355 -0.0072 0.0015 -0.0077 0.0093 0.0053 0.0084 77 O23 2px -0.0113 -0.0924 -0.2282 0.2019 0.0501 -0.0243 -0.0126 -0.0364 0.0052 -0.0329 78 O23 2px 0.0159 0.0610 -0.0789 0.1846 0.0219 0.0253 0.1297 -0.0564 0.0194 -0.0507 79 O23 2py -0.0207 0.0525 0.0738 -0.0537 -0.0178 0.0179 0.0340 0.0154 0.0091 0.0141 80 O23 2py 0.0560 -0.2359 -0.3877 0.3222 0.1031 -0.0891 -0.1525 -0.0465 0.0091 -0.0420 81 O23 2py 0.0173 -0.0373 -0.1214 0.2145 0.1156 -0.1436 -0.3577 -0.0216 0.0342 -0.0192 82 O23 2pz -0.0117 -0.0270 -0.0355 -0.0004 0.0061 -0.0106 0.0038 0.0008 0.0088 -0.0010 83 O23 2pz 0.0259 0.1076 0.0981 0.0396 -0.1631 0.0184 -0.0323 0.0258 0.0106 -0.0283 84 O23 2pz -0.0103 -0.0061 -0.0936 -0.2420 0.8551 0.3246 0.0497 0.0872 0.0646 -0.0959 85 O23 3d2- -0.0043 -0.0190 -0.0487 0.0236 0.0063 -0.0048 -0.0076 -0.0065 -0.0026 -0.0059 86 O23 3d1- -0.0006 0.0379 0.0258 0.0068 -0.0351 -0.0153 -0.0012 0.0012 -0.0010 -0.0013 87 O23 3d0 -0.0019 -0.0133 0.0210 -0.0384 -0.0081 -0.0009 -0.0123 -0.0026 -0.0093 -0.0025 88 O23 3d1+ 0.0086 0.0161 0.0154 0.0054 -0.0233 0.0011 -0.0041 -0.0072 -0.0006 0.0079 89 O23 3d2+ -0.0096 0.0384 0.0246 -0.0118 -0.0044 0.0052 0.0097 -0.0017 0.0014 -0.0015 90 N12 1s 0.0068 -0.0253 -0.1267 -0.7948 0.3485 1.0831 0.4824 -0.0034 -0.0187 -0.0022 91 N12 2px 0.0001 -0.0022 -0.0096 -0.0464 0.0185 0.0384 0.0210 0.0029 0.0058 0.0019 92 N12 2px -0.0040 0.0136 0.0234 0.0627 -0.0137 0.0710 -0.0463 -0.0260 0.0082 -0.0102 93 N12 2py 0.0001 0.0004 -0.0168 -0.0754 0.0250 0.0970 0.0378 0.0055 0.0100 -0.0012 94 N12 2py 0.0024 0.0114 0.0392 0.0819 0.0129 -0.0546 0.0412 0.0173 0.0146 0.0024 95 N12 2pz 0.0010 0.0004 -0.0091 -0.0591 0.0231 0.0741 0.0257 0.0044 0.0062 0.0001 96 N12 2pz 0.0005 0.0012 -0.0049 0.0390 -0.0281 0.0322 0.0003 0.0156 0.0179 -0.0123 97 N3 1s -0.0120 0.0088 -0.0806 -0.6711 0.4897 -0.5573 -0.3136 0.0036 -0.0093 0.0022 98 N3 2px 0.0002 0.0024 0.0065 0.0354 -0.0200 0.0232 0.0108 0.0063 -0.0058 -0.0001 99 N3 2px -0.0004 0.0094 -0.0247 -0.0444 -0.0091 0.0207 0.0243 0.0021 -0.0084 -0.0028 100 N3 2pz -0.0020 -0.0009 -0.0098 -0.0804 0.0564 -0.0637 -0.0287 -0.0045 0.0031 -0.0001 101 N3 2pz -0.0003 -0.0024 -0.0035 0.0035 0.0022 -0.0459 -0.0036 -0.0157 0.0088 0.0124 102 N45 1s -0.0004 0.0354 -0.1057 -0.6068 -0.9516 -0.5137 0.7914 -0.0025 0.0018 -0.0034 103 N45 2px 0.0024 0.0079 -0.0072 -0.0343 -0.0494 -0.0146 0.0278 0.0021 -0.0009 0.0027 104 N45 2px -0.0007 0.0231 0.0143 0.0353 0.0474 -0.0883 0.0163 -0.0126 -0.0106 -0.0247 105 N45 2py -0.0027 0.0072 -0.0123 -0.0627 -0.0813 -0.0473 0.0681 -0.0007 -0.0016 0.0057 106 N45 2py 0.0045 -0.0208 0.0386 0.1098 0.0377 0.0544 -0.0033 0.0042 -0.0183 0.0170 107 N45 2pz -0.0023 -0.0073 0.0009 0.0458 0.0628 0.0373 -0.0463 -0.0005 0.0017 -0.0045 108 N45 2pz 0.0033 0.0320 -0.0138 -0.0038 -0.0305 0.0288 -0.0351 0.0107 -0.0033 -0.0167 109 N6 1s -0.0016 -0.0256 -0.0392 -0.2966 -0.5708 0.2963 -0.7774 0.0025 0.0009 0.0032 110 N6 2px -0.0013 0.0102 0.0047 0.0338 0.0564 -0.0291 0.0689 0.0004 0.0009 0.0062 111 N6 2px 0.0003 -0.0091 -0.0181 -0.0480 -0.0268 0.0061 0.0259 -0.0027 0.0105 0.0022 112 N6 2pz 0.0020 0.0057 -0.0012 0.0207 0.0401 -0.0238 0.0454 0.0005 0.0008 0.0044 113 N6 2pz -0.0038 -0.0306 -0.0023 -0.0097 -0.0070 -0.0327 0.0296 -0.0109 -0.0017 0.0167 Orbital 111 112 113 Energy 40.3843 56.1208 56.4453 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0011 -1.6574 -0.3723 2 FE1 1s -0.0024 -1.6143 -0.3804 3 FE1 1s -0.0019 0.9555 0.2500 4 FE1 1s 0.1188 -0.7633 -0.3085 5 FE1 1s 0.4641 0.3903 0.3564 6 FE1 1s 0.0677 -0.0144 -0.0149 7 FE1 2px 0.0003 -0.0001 0.0000 8 FE1 2px 0.0002 -0.0001 0.0000 9 FE1 2px -0.0002 0.0001 0.0000 10 FE1 2px 0.0009 0.0000 -0.0001 11 FE1 2px 0.0002 -0.0001 -0.0001 12 FE1 2pz 0.1076 0.0115 0.0010 13 FE1 2pz 0.0721 0.0207 0.0025 14 FE1 2pz -0.0402 -0.0449 -0.0105 15 FE1 2pz -0.1665 0.3196 0.2660 16 FE1 2pz -0.1789 -0.0300 -0.0441 17 FE1 3d0 0.0002 0.0065 0.0072 18 FE1 3d0 0.0204 -0.0254 -0.0494 19 FE1 3d0 0.0153 -0.1858 -0.1399 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0001 0.0000 0.0000 22 FE1 3d1+ -0.0004 0.0000 0.0000 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0000 0.0000 0.0000 25 FE1 3d2+ 0.0001 0.0000 -0.0001 26 FE1 4f0 -0.0016 -0.0015 0.0032 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0003 -0.0029 -0.0002 30 FE2 1s 0.0025 -0.3629 1.6592 31 FE2 1s -0.0274 -0.3371 1.6228 32 FE2 1s 0.0518 0.1768 -0.9703 33 FE2 1s -0.0765 -0.0422 0.8200 34 FE2 1s -0.5650 -0.1584 -0.5036 35 FE2 1s -0.0431 0.0075 0.0193 36 FE2 2px -0.0074 0.0000 0.0001 37 FE2 2px -0.0047 0.0000 0.0001 38 FE2 2px 0.0025 0.0000 -0.0001 39 FE2 2px -0.0014 0.0000 0.0001 40 FE2 2px -0.0004 0.0000 0.0000 41 FE2 2pz -1.2397 -0.0040 0.0107 42 FE2 2pz -0.7966 -0.0064 0.0197 43 FE2 2pz 0.4292 0.0094 -0.0449 44 FE2 2pz -0.3499 0.1069 0.4010 45 FE2 2pz -0.1487 -0.0273 -0.0458 46 FE2 3d0 0.0041 -0.0038 -0.0089 47 FE2 3d0 -0.0147 0.0342 0.0438 48 FE2 3d0 -0.1152 0.0488 0.2272 49 FE2 3d1+ 0.0000 0.0000 0.0000 50 FE2 3d1+ 0.0001 0.0000 0.0000 51 FE2 3d1+ -0.0007 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0000 0.0000 0.0000 54 FE2 3d2+ -0.0003 0.0001 0.0001 55 FE2 4f0 -0.0009 0.0036 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0005 -0.0010 0.0027 59 H1 1s -0.0041 0.0018 -0.0011 60 H1 1s 0.0127 0.0625 -0.0397 61 H23 1s -0.0080 0.0035 -0.0022 62 H23 1s 0.0260 0.1251 -0.0794 63 O1 1s 0.0003 0.0347 -0.0220 64 O1 1s 0.0304 0.1038 -0.0659 65 O1 2px -0.0063 0.0088 -0.0056 66 O1 2px -0.0059 -0.0920 0.0584 67 O1 2px -0.0231 -0.0949 0.0603 68 O1 2pz -0.0037 -0.0033 -0.0052 69 O1 2pz -0.0046 0.0426 0.0667 70 O1 2pz -0.0273 -0.0965 -0.1511 71 O1 3d0 -0.0055 -0.0020 0.0013 72 O1 3d1+ -0.0005 -0.0092 -0.0144 73 O1 3d2+ -0.0018 0.0057 -0.0036 74 O23 1s 0.0006 0.0694 -0.0440 75 O23 1s 0.0601 0.2075 -0.1317 76 O23 2px 0.0061 -0.0088 0.0056 77 O23 2px 0.0065 0.0920 -0.0584 78 O23 2px 0.0237 0.0951 -0.0603 79 O23 2py 0.0106 -0.0153 0.0097 80 O23 2py 0.0111 0.1594 -0.1012 81 O23 2py 0.0406 0.1644 -0.1045 82 O23 2pz -0.0073 -0.0067 -0.0104 83 O23 2pz -0.0087 0.0852 0.1334 84 O23 2pz -0.0531 -0.1932 -0.3026 85 O23 3d2- -0.0030 0.0098 -0.0062 86 O23 3d1- 0.0008 0.0160 0.0250 87 O23 3d0 -0.0110 -0.0040 0.0026 88 O23 3d1+ 0.0004 0.0092 0.0144 89 O23 3d2+ 0.0017 -0.0056 0.0036 90 N12 1s -0.0014 -0.0007 -0.0052 91 N12 2px 0.0001 -0.0009 0.0008 92 N12 2px -0.0091 -0.0384 -0.0128 93 N12 2py 0.0001 -0.0016 0.0015 94 N12 2py -0.0160 -0.0665 -0.0222 95 N12 2pz -0.0006 -0.0032 0.0009 96 N12 2pz 0.0065 -0.0242 -0.0193 97 N3 1s -0.0007 -0.0004 -0.0026 98 N3 2px -0.0001 0.0009 -0.0008 99 N3 2px 0.0092 0.0384 0.0128 100 N3 2pz -0.0003 -0.0016 0.0005 101 N3 2pz 0.0031 -0.0122 -0.0097 102 N45 1s -0.0186 0.0044 0.0028 103 N45 2px 0.0057 -0.0012 0.0005 104 N45 2px 0.0068 -0.0046 0.0402 105 N45 2py 0.0098 -0.0020 0.0008 106 N45 2py 0.0115 -0.0079 0.0697 107 N45 2pz -0.0060 0.0022 -0.0025 108 N45 2pz -0.0183 -0.0072 -0.0299 109 N6 1s -0.0093 0.0022 0.0014 110 N6 2px -0.0057 0.0012 -0.0005 111 N6 2px -0.0067 0.0046 -0.0401 112 N6 2pz -0.0030 0.0011 -0.0013 113 N6 2pz -0.0093 -0.0036 -0.0150 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2998 -3.0487 -1.6687 -1.0462 -0.9216 -0.8690 -0.8143 -0.7923 -0.7659 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1 FE1 2py -0.1127 0.0002 -0.0045 -0.0070 -0.0068 0.0009 0.0095 0.0031 0.0009 0.0009 2 FE1 2py -0.7495 0.0014 -0.0319 -0.0498 -0.0492 0.0065 0.0684 0.0227 0.0068 0.0064 3 FE1 2py -0.3819 0.0003 -0.0069 -0.0144 -0.0102 0.0067 0.0441 0.0159 0.0145 0.0091 4 FE1 2py 0.0039 0.0023 0.0195 0.0360 0.0677 -0.0227 -0.1233 0.0109 -0.0301 -0.0135 5 FE1 2py 0.0012 0.0018 0.0005 0.0062 0.0023 -0.0503 -0.1956 -0.1547 -0.0541 -0.0740 6 FE1 3d2- 0.0018 0.0000 -0.0128 -0.0320 -0.0518 -0.0483 -0.0734 -0.0235 0.0159 0.5434 7 FE1 3d2- 0.0005 0.0001 -0.0088 -0.0143 -0.0320 -0.0370 -0.0660 -0.0269 0.0072 0.1072 8 FE1 3d2- -0.0017 0.0018 -0.0011 -0.0239 -0.0045 -0.0002 -0.0702 0.0314 -0.0663 -0.0400 9 FE1 3d1- 0.0039 0.0000 -0.0201 -0.0719 -0.0489 -0.0196 -0.0755 -0.0633 -0.0586 0.7250 10 FE1 3d1- 0.0005 0.0008 -0.0152 -0.0375 -0.0284 -0.0127 -0.0783 -0.0623 -0.0493 0.1445 11 FE1 3d1- -0.0041 -0.0041 0.0039 -0.0113 -0.0275 -0.0281 -0.1252 -0.1466 -0.0391 -0.0947 12 FE1 4f3- -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0006 0.0001 0.0007 -0.0004 13 FE1 4f2- -0.0002 0.0000 0.0010 0.0015 0.0013 0.0012 -0.0003 -0.0008 -0.0015 -0.0004 14 FE1 4f1- -0.0006 0.0000 0.0007 0.0018 -0.0004 -0.0003 0.0000 0.0000 0.0001 -0.0006 15 FE2 2py -0.0001 -0.1110 -0.0045 -0.0054 0.0081 0.0021 0.0024 -0.0067 0.0026 0.0001 16 FE2 2py -0.0009 -0.7356 -0.0312 -0.0385 0.0576 0.0147 0.0168 -0.0480 0.0186 0.0004 17 FE2 2py 0.0000 -0.3931 -0.0101 -0.0181 0.0238 0.0066 0.0173 -0.0429 0.0268 0.0006 18 FE2 2py -0.0046 -0.0131 0.0078 0.0082 -0.0661 -0.0106 -0.0233 0.0028 -0.0125 -0.0232 19 FE2 2py -0.0012 -0.0022 -0.0055 0.0088 -0.0190 0.0066 -0.0241 0.2434 -0.1416 0.0160 20 FE2 3d2- 0.0000 0.0009 -0.0076 0.0383 0.1280 -0.5812 0.2400 -0.0640 -0.2488 0.0069 21 FE2 3d2- 0.0002 0.0018 -0.0062 0.0099 0.0563 -0.2067 0.0763 0.0140 -0.0981 0.0062 22 FE2 3d2- 0.0014 -0.0019 0.0055 -0.0118 0.0001 -0.0501 -0.0933 0.0189 -0.0756 -0.0416 23 FE2 3d1- 0.0000 -0.0037 0.0134 0.0791 0.0255 -0.4163 0.1990 -0.1319 -0.1365 0.0043 24 FE2 3d1- -0.0009 -0.0020 0.0101 0.0328 -0.0064 -0.1470 0.0829 -0.0948 -0.0167 -0.0003 25 FE2 3d1- -0.0019 -0.0051 -0.0026 0.0006 -0.0205 -0.0264 -0.0047 -0.1960 0.0927 -0.0377 26 FE2 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0003 -0.0004 -0.0001 0.0011 0.0001 27 FE2 4f2- 0.0000 -0.0110 -0.0011 -0.0012 0.0020 -0.0010 0.0000 -0.0005 0.0014 -0.0001 28 FE2 4f1- 0.0000 0.0046 0.0007 0.0018 0.0000 -0.0010 0.0004 -0.0001 -0.0002 0.0002 29 H23 1s -0.0005 -0.0001 -0.1589 0.3057 -0.0378 0.0474 -0.0200 -0.0080 -0.0295 0.0392 30 H23 1s -0.0011 -0.0037 -0.0022 0.0571 -0.0002 0.0620 0.1332 -0.0465 0.1038 0.0680 31 O1 2py -0.0005 -0.0002 0.0028 0.0431 0.0042 -0.2448 -0.1993 0.1894 0.4573 0.0102 32 O1 2py -0.0012 -0.0007 0.0020 0.0318 0.0040 -0.1907 -0.1533 0.1557 0.3953 0.0138 33 O1 2py -0.0004 0.0012 -0.0006 0.0050 0.0041 -0.0019 0.1097 -0.0140 0.1965 0.0507 34 O1 3d2- 0.0005 0.0005 -0.0005 -0.0017 0.0000 0.0009 -0.0008 0.0008 0.0025 0.0000 35 O1 3d1- -0.0004 0.0003 0.0000 0.0001 -0.0001 -0.0001 -0.0020 0.0002 0.0028 0.0001 36 O23 1s -0.0040 -0.0081 0.6452 0.0908 -0.0194 0.0325 0.0245 -0.0206 -0.0042 0.0811 37 O23 1s 0.0081 0.0026 -0.7527 -0.1410 0.0363 -0.0628 0.0512 0.0010 0.1346 -0.1066 38 O23 2px 0.0032 0.0035 0.0150 -0.4245 0.0274 0.0250 0.0408 0.0024 0.0288 0.0353 39 O23 2px 0.0019 0.0001 -0.0046 -0.3426 0.0204 0.0179 0.0519 0.0010 0.0362 0.0145 40 O23 2px -0.0005 0.0001 0.0147 -0.0557 0.0018 0.0027 -0.0217 -0.0060 -0.0060 -0.0192 41 O23 2py 0.0035 0.0052 0.0567 -0.5981 0.0925 -0.1345 -0.0002 0.0368 0.0442 -0.1472 42 O23 2py 0.0000 -0.0007 0.0162 -0.4949 0.0736 -0.0958 0.0583 0.0186 0.0784 -0.1240 43 O23 2py -0.0017 -0.0012 0.0269 -0.0865 0.0160 0.0512 0.2414 -0.0783 0.1796 0.0428 44 O23 2pz 0.0041 -0.0061 -0.0057 -0.0740 -0.8405 -0.1319 0.0623 -0.0579 -0.0084 -0.1406 45 O23 2pz 0.0053 -0.0012 -0.0030 -0.0574 -0.6509 -0.1020 0.0712 0.0133 -0.0161 -0.1182 46 O23 2pz 0.0043 -0.0006 0.0140 0.0024 -0.0500 -0.0916 -0.1670 -0.2819 0.0443 -0.1056 47 O23 3d2- 0.0009 0.0009 -0.0244 0.0168 -0.0016 0.0043 -0.0006 0.0001 -0.0005 0.0050 48 O23 3d1- 0.0014 -0.0012 -0.0015 -0.0010 -0.0020 0.0005 0.0028 0.0051 0.0003 0.0048 49 O23 3d0 0.0006 0.0007 0.0076 -0.0169 0.0015 -0.0058 0.0039 0.0002 0.0030 -0.0009 50 O23 3d1+ 0.0014 -0.0011 -0.0013 -0.0004 0.0001 -0.0015 0.0036 0.0041 -0.0012 0.0035 51 O23 3d2+ 0.0001 0.0001 0.0135 -0.0103 0.0010 0.0012 0.0006 -0.0008 -0.0011 -0.0036 52 N12 1s -0.0019 0.0001 -0.0010 -0.0058 -0.0032 -0.0212 -0.1095 -0.0617 -0.0418 -0.0319 53 N12 2px 0.0015 0.0000 0.0005 0.0131 0.0042 0.0508 0.2719 0.1509 0.1064 0.0872 54 N12 2px 0.0020 -0.0014 0.0010 0.0160 0.0049 0.0467 0.2558 0.1270 0.1017 0.0984 55 N12 2py 0.0024 0.0000 0.0016 0.0236 0.0115 0.0910 0.4742 0.2613 0.1810 0.1547 56 N12 2py 0.0037 0.0002 -0.0035 0.0177 0.0020 0.1063 0.5648 0.3138 0.2136 0.2247 57 N12 2pz 0.0020 0.0000 0.0010 0.0186 0.0067 0.0781 0.4032 0.2190 0.1495 0.1308 58 N12 2pz 0.0033 0.0013 -0.0020 0.0170 0.0168 0.0841 0.4294 0.2645 0.1669 0.1811 59 N3 2py -0.0003 0.0000 0.0008 0.0003 0.0026 0.0005 -0.0035 -0.0020 -0.0021 0.0017 60 N3 2py -0.0004 0.0010 -0.0015 -0.0053 -0.0026 0.0111 0.0543 0.0452 0.0146 0.0277 61 N45 1s -0.0001 -0.0022 -0.0005 -0.0007 -0.0046 -0.0073 -0.0321 0.1150 -0.0731 0.0024 62 N45 2px 0.0000 0.0018 -0.0002 0.0021 0.0156 0.0119 0.0857 -0.2851 0.1796 -0.0039 63 N45 2px -0.0003 0.0031 -0.0012 0.0010 0.0163 0.0382 0.1004 -0.2814 0.1895 0.0056 64 N45 2py 0.0000 0.0029 0.0000 0.0028 0.0204 0.0338 0.1413 -0.4848 0.3095 -0.0077 65 N45 2py -0.0003 0.0067 -0.0054 -0.0046 0.0415 0.0462 0.1836 -0.6292 0.4012 -0.0100 66 N45 2pz 0.0000 -0.0028 0.0003 -0.0012 -0.0192 -0.0351 -0.1160 0.4012 -0.2560 0.0057 67 N45 2pz 0.0006 0.0002 0.0002 0.0008 -0.0111 -0.0054 -0.1120 0.4582 -0.2947 0.0183 68 N6 2py 0.0000 -0.0001 0.0002 -0.0005 -0.0033 0.0064 -0.0039 0.0045 0.0011 -0.0002 69 N6 2py 0.0001 0.0001 -0.0016 -0.0037 0.0065 -0.0085 0.0037 -0.0656 0.0323 -0.0099 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1726 -0.1172 -0.1139 -0.0538 -0.0323 -0.0302 -0.0243 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 -0.0069 0.0002 -0.0009 0.0002 -0.0012 0.0009 -0.0054 0.0008 -0.0027 2 FE1 2py -0.0015 -0.0513 0.0017 -0.0065 0.0017 -0.0089 0.0070 -0.0396 0.0058 -0.0199 3 FE1 2py -0.0046 -0.0089 -0.0009 0.0077 0.0084 -0.0058 0.0103 -0.0204 -0.0078 0.0003 4 FE1 2py 0.0139 0.2088 -0.0052 -0.2163 -0.3563 0.3375 -0.1041 0.5790 0.2923 -0.0443 5 FE1 2py 0.0319 0.2871 0.0059 -0.0781 2.1002 0.6185 -1.3144 -0.5568 1.0432 -0.7358 6 FE1 3d2- -0.0973 0.0495 0.7240 0.0001 -0.0277 -0.0137 0.0192 0.0019 0.0120 0.0070 7 FE1 3d2- -0.0247 -0.0136 0.1661 0.0066 0.0227 -0.0196 -0.0001 0.0083 0.0026 0.0012 8 FE1 3d2- 0.0171 -0.1369 -0.0099 -0.0544 -0.4799 0.3325 -0.0129 -0.4431 -0.2010 0.0357 9 FE1 3d1- -0.0591 -0.0354 -0.5481 0.0182 -0.0149 0.0376 0.0073 0.0006 -0.0042 -0.0108 10 FE1 3d1- -0.0030 0.0082 -0.1251 0.0128 0.0265 -0.0047 -0.0074 -0.0118 -0.0105 0.0016 11 FE1 3d1- 0.0111 -0.0941 0.0189 0.1209 -0.1605 -0.3423 0.2895 0.2075 0.0442 0.0187 12 FE1 4f3- 0.0016 0.0006 -0.0007 -0.0001 -0.0001 0.0000 0.0000 0.0004 0.0000 -0.0013 13 FE1 4f2- 0.0009 -0.0022 0.0001 0.0007 0.0006 0.0012 0.0001 -0.0001 0.0008 -0.0012 14 FE1 4f1- 0.0000 -0.0001 0.0007 0.0002 -0.0005 0.0004 0.0002 -0.0013 0.0007 -0.0006 15 FE2 2py 0.0004 -0.0016 0.0006 -0.0032 0.0014 0.0002 -0.0013 -0.0048 -0.0024 -0.0015 16 FE2 2py 0.0028 -0.0113 0.0043 -0.0232 0.0102 0.0017 -0.0097 -0.0346 -0.0176 -0.0105 17 FE2 2py -0.0018 -0.0004 0.0013 0.0053 0.0140 0.0078 -0.0107 -0.0133 -0.0066 -0.0148 18 FE2 2py -0.0012 -0.0234 -0.0034 -0.2545 -0.4359 0.0506 0.2964 0.2236 0.2025 0.2297 19 FE2 2py 0.0086 -0.1048 0.0012 1.5658 -0.6953 -1.3263 0.2564 -1.7346 -1.3682 0.3903 20 FE2 3d2- 0.0810 -0.0170 0.0045 0.0360 -0.0007 -0.1249 -0.0244 0.0818 0.3100 -0.0876 21 FE2 3d2- 0.0278 -0.0098 0.0014 0.0288 0.0027 -0.0954 0.0058 0.0475 0.1730 -0.0500 22 FE2 3d2- 0.0165 0.0019 0.0052 -0.0756 0.0485 0.3327 -0.0722 -0.2188 0.6896 -0.3154 23 FE2 3d1- 0.0586 0.0226 -0.0008 -0.0194 -0.0413 0.1627 -0.0931 -0.0349 -0.4395 0.1480 24 FE2 3d1- 0.0175 0.0123 -0.0021 -0.0450 -0.0525 0.1320 -0.0688 -0.0157 -0.2990 0.1043 25 FE2 3d1- -0.0080 -0.0611 0.0003 0.3340 -0.0723 -0.2380 0.1103 -0.2952 0.2970 -0.1412 26 FE2 4f3- 0.0010 -0.0001 0.0000 0.0000 0.0002 0.0001 -0.0006 0.0002 0.0000 -0.0012 27 FE2 4f2- -0.0005 -0.0001 0.0000 0.0004 -0.0005 -0.0006 -0.0012 0.0019 0.0013 0.0000 28 FE2 4f1- 0.0001 0.0001 0.0001 -0.0001 -0.0006 0.0012 -0.0009 -0.0013 -0.0016 0.0005 29 H23 1s 0.0176 -0.0190 -0.0096 -0.0239 0.0442 -0.1489 -0.0563 0.0210 0.0450 0.0016 30 H23 1s -0.0175 -0.0075 -0.0058 -0.2376 -0.3246 0.1879 0.1212 0.5620 0.5201 -0.0228 31 O1 2py 0.0716 -0.0169 -0.0668 -0.0524 -0.0757 0.0149 -0.0457 -0.1065 0.0542 0.0460 32 O1 2py 0.0578 -0.0039 -0.0631 -0.0245 -0.0976 0.0285 -0.0721 -0.2062 0.0702 0.1137 33 O1 2py -0.0056 0.0130 -0.0096 -0.2361 0.1004 -0.2076 0.4553 1.4168 -0.5419 -0.4422 34 O1 3d2- 0.0013 -0.0013 -0.0005 -0.0012 0.0018 -0.0028 0.0002 0.0006 -0.0015 -0.0045 35 O1 3d1- 0.0001 0.0001 0.0000 -0.0009 0.0014 0.0018 -0.0049 0.0013 -0.0029 0.0014 36 O23 1s 0.0135 -0.0737 -0.0058 -0.0579 0.0387 -0.1309 -0.0386 -0.0635 0.0601 -0.0365 37 O23 1s -0.0319 0.3140 -0.0016 0.3477 0.0624 0.2321 0.0641 0.1181 -0.1826 0.1321 38 O23 2px 0.7515 -0.0627 0.0736 -0.0081 0.1032 -0.1102 0.0040 0.0770 -0.0275 0.1489 39 O23 2px 0.5753 -0.0684 0.0626 -0.0767 0.0978 -0.1413 0.0252 0.2052 0.0714 0.3059 40 O23 2px 0.0840 0.1126 0.0050 -0.2188 -1.1831 1.3848 0.0108 -0.2028 0.3053 -1.5761 41 O23 2py -0.4867 -0.0230 -0.0214 -0.1217 0.0156 -0.1895 -0.1224 -0.0173 -0.0867 -0.0190 42 O23 2py -0.3851 -0.0212 -0.0171 -0.2126 -0.0556 -0.2449 -0.2064 0.0622 -0.0636 -0.0588 43 O23 2py -0.0719 0.1493 -0.0010 -0.5948 -1.5312 2.1694 1.6571 2.1504 1.1232 0.7815 44 O23 2pz 0.0048 0.0952 -0.0264 -0.0775 0.0497 -0.0388 0.0192 -0.0379 0.0200 0.0333 45 O23 2pz 0.0098 0.1465 -0.0248 -0.1139 0.0482 -0.0337 -0.0071 -0.0515 -0.0382 0.0680 46 O23 2pz 0.0066 -0.0474 0.0087 0.1862 0.8239 0.4290 -0.4922 0.9605 2.0265 -1.2596 47 O23 3d2- -0.0009 0.0014 -0.0013 0.0042 0.0032 -0.0026 0.0035 0.0079 0.0091 0.0035 48 O23 3d1- -0.0020 0.0015 -0.0002 -0.0034 0.0020 0.0056 -0.0027 -0.0041 -0.0148 0.0066 49 O23 3d0 0.0001 -0.0072 0.0012 -0.0049 0.0014 0.0024 0.0026 -0.0085 -0.0008 -0.0037 50 O23 3d1+ 0.0017 0.0030 -0.0006 -0.0013 -0.0015 -0.0009 0.0064 -0.0040 -0.0050 0.0026 51 O23 3d2+ -0.0077 -0.0026 -0.0004 -0.0032 0.0016 -0.0010 0.0010 -0.0048 -0.0018 0.0074 52 N12 1s 0.0112 -0.0260 0.0031 -0.0044 -0.0098 -0.0019 0.0080 -0.0157 0.0078 -0.0112 53 N12 2px -0.0304 -0.0195 -0.0052 0.0179 0.0084 0.0148 0.0090 0.0959 -0.1257 -0.1352 54 N12 2px -0.0330 -0.0090 -0.0101 0.0573 0.0823 -0.0810 0.0398 0.4086 -0.3086 -0.3581 55 N12 2py -0.0516 0.0857 -0.0138 0.0073 -0.0049 0.0082 0.0196 0.1134 -0.0582 0.1660 56 N12 2py -0.0628 0.1362 -0.0167 -0.0315 -0.2237 -0.0062 0.0838 0.4775 -0.1628 0.4581 57 N12 2pz -0.0422 0.0673 -0.0137 -0.0191 -0.0838 -0.0291 0.0340 -0.0777 0.0805 -0.0047 58 N12 2pz -0.0486 0.1351 -0.0149 -0.1089 -0.3293 -0.0261 0.0852 -0.1769 0.1114 0.0463 59 N3 2py 0.0138 0.2994 -0.0014 -0.0540 -0.0757 -0.1063 0.0279 0.0261 -0.0341 -0.0365 60 N3 2py 0.0219 0.6310 0.0030 -0.1648 -0.3464 -0.1935 0.1028 0.0347 -0.1137 -0.0752 61 N45 1s 0.0068 -0.0038 0.0017 -0.0230 0.0018 0.0150 -0.0042 -0.0218 -0.0375 0.0018 62 N45 2px -0.0152 0.0005 -0.0039 -0.0323 0.0473 0.0004 0.1435 0.0044 0.0078 -0.1864 63 N45 2px -0.0209 0.0007 -0.0052 -0.1312 0.1100 -0.0320 0.4947 0.0844 -0.0850 -0.4483 64 N45 2py -0.0298 0.0084 -0.0066 0.0443 -0.0090 -0.0163 0.0496 0.1944 0.1700 0.0480 65 N45 2py -0.0353 0.0175 -0.0084 -0.1036 -0.0386 -0.0034 0.2743 0.6803 0.5971 0.1470 66 N45 2pz 0.0242 -0.0020 0.0049 0.0099 0.0336 -0.0017 0.1907 0.0050 -0.0824 -0.0182 67 N45 2pz 0.0312 0.0103 0.0061 0.0203 -0.0102 0.0490 0.4423 -0.0714 -0.5397 0.0085 68 N6 2py 0.0000 0.0036 0.0000 0.0477 -0.0608 0.0000 -0.1544 0.1300 0.0055 -0.0547 69 N6 2py -0.0018 0.0042 0.0003 0.0599 -0.1617 0.0685 -0.4569 0.3773 0.1832 -0.1954 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0157 -0.0055 0.0240 0.0432 0.0530 0.0930 0.1128 0.1532 0.1785 0.2082 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0018 0.0008 -0.0018 -0.0080 -0.0001 -0.0216 0.0007 0.0023 0.0058 -0.0036 2 FE1 2py -0.0132 0.0058 -0.0132 -0.0593 -0.0006 -0.1600 0.0054 0.0175 0.0432 -0.0267 3 FE1 2py 0.0103 -0.0040 -0.0032 -0.0468 0.0102 -0.0814 -0.0050 -0.0097 0.0414 -0.0218 4 FE1 2py -0.1516 0.1353 0.2270 1.1325 -0.2532 1.6673 -0.2260 0.2868 -0.6289 0.5626 5 FE1 2py -1.0451 0.3386 -0.0829 0.5117 -0.4455 -0.4650 0.8627 -0.3227 0.2248 -0.1256 6 FE1 3d2- -0.0143 -0.0141 0.0229 -0.0024 0.0141 -0.0212 0.0130 0.0209 0.0485 0.0895 7 FE1 3d2- -0.0173 0.0002 0.0396 0.0029 0.0115 0.0230 0.0467 -0.0277 0.0354 0.0555 8 FE1 3d2- 0.3940 -0.0649 -0.8851 -0.2372 -0.0895 0.1439 -0.8528 -0.1563 -0.8408 -2.4904 9 FE1 3d1- 0.0131 0.0151 -0.0045 0.0024 -0.0108 -0.0287 0.0125 -0.0336 -0.0263 -0.0712 10 FE1 3d1- 0.0065 -0.0036 -0.0173 -0.0079 0.0031 0.0543 -0.0022 -0.0202 -0.0242 -0.0303 11 FE1 3d1- -0.0456 0.0454 0.6687 0.0293 0.0428 -0.2553 0.3710 -0.1402 0.9580 1.6868 12 FE1 4f3- -0.0002 0.0019 0.0002 0.0002 -0.0012 -0.0006 0.0004 0.0001 0.0002 0.0007 13 FE1 4f2- -0.0002 0.0007 0.0006 0.0000 -0.0001 -0.0021 -0.0006 -0.0011 0.0026 -0.0001 14 FE1 4f1- -0.0011 0.0002 0.0013 -0.0006 0.0001 -0.0013 0.0004 -0.0028 0.0011 -0.0005 15 FE2 2py 0.0009 0.0013 -0.0015 0.0034 -0.0005 -0.0034 -0.0173 -0.0040 -0.0011 0.0095 16 FE2 2py 0.0065 0.0098 -0.0110 0.0249 -0.0036 -0.0245 -0.1260 -0.0294 -0.0084 0.0695 17 FE2 2py -0.0083 0.0095 -0.0002 0.0189 0.0046 -0.0223 -0.1052 -0.0423 -0.0011 0.0632 18 FE2 2py 0.4284 -0.2033 -0.2044 -0.6733 0.0736 0.1852 1.5147 0.8738 0.0691 -0.9775 19 FE2 2py 0.5280 -0.2697 -0.7805 -0.1002 0.0497 0.5986 -0.3815 -0.5272 -0.2061 -0.0727 20 FE2 3d2- 0.2330 0.0082 -0.0706 -0.0496 0.0619 0.0219 -0.1246 -0.0233 0.0907 -0.0157 21 FE2 3d2- 0.1638 -0.0039 -0.0492 -0.0535 0.0631 0.0471 -0.0912 -0.0338 0.1003 -0.0597 22 FE2 3d2- -0.3041 0.2409 0.3382 0.6986 -0.6363 -0.5050 1.1545 -0.7117 -1.6639 1.5602 23 FE2 3d1- -0.3067 -0.0133 0.0840 0.0225 -0.0414 -0.0257 0.0952 0.1483 0.0428 -0.0606 24 FE2 3d1- -0.2029 -0.0118 0.0316 -0.0080 -0.0119 -0.0374 0.0079 0.1098 0.0594 -0.0392 25 FE2 3d1- -0.0869 0.0970 0.1944 0.5510 -0.4914 -0.2236 0.7926 -0.3974 -1.1844 1.1140 26 FE2 4f3- -0.0001 -0.0014 0.0011 0.0006 -0.0013 -0.0001 0.0006 -0.0002 0.0001 0.0005 27 FE2 4f2- -0.0009 0.0000 -0.0008 0.0002 0.0000 0.0006 0.0014 0.0010 -0.0009 -0.0017 28 FE2 4f1- 0.0005 0.0001 0.0004 -0.0009 0.0006 0.0000 -0.0011 -0.0023 0.0000 -0.0005 29 H23 1s -0.0030 -0.0168 -0.0813 0.0339 -0.0270 -0.0311 -0.0564 0.3075 -0.0713 0.0704 30 H23 1s 0.2525 -0.0832 -0.4695 0.1372 -0.2503 -0.3664 -0.8569 3.6626 -1.1552 0.5156 31 O1 2py -0.0140 0.0039 -0.0607 -0.0080 -0.0601 -0.0310 -0.0258 0.0165 0.1519 0.0699 32 O1 2py -0.0176 0.0000 -0.1504 -0.0486 -0.1521 -0.0104 -0.0531 0.0280 0.3994 0.1316 33 O1 2py 0.1398 -0.1068 1.0766 -0.3207 1.7906 -0.4246 -0.6498 0.6477 0.7200 0.4476 34 O1 3d2- 0.0005 0.0001 0.0026 -0.0024 0.0084 -0.0108 -0.0101 0.0037 0.0105 0.0086 35 O1 3d1- 0.0040 0.0060 -0.0019 0.0017 -0.0003 0.0052 -0.0082 -0.0009 -0.0002 -0.0075 36 O23 1s 0.0246 0.0102 -0.0533 -0.0016 -0.0161 -0.0846 -0.0925 0.0469 0.0198 0.0437 37 O23 1s -0.0883 -0.0268 0.3120 0.1457 0.0550 0.8851 0.8247 -0.5518 -0.0622 -0.2799 38 O23 2px -0.0508 -0.0100 0.0216 0.0024 -0.1217 0.0478 0.0000 0.1530 -0.1882 -0.0492 39 O23 2px -0.0594 -0.0090 0.0544 0.0015 -0.3834 0.0927 0.0181 0.4819 -0.5428 -0.0977 40 O23 2px 0.3865 0.0413 -1.0208 1.1579 1.4008 -0.2368 0.2909 1.2516 -1.7247 -0.2023 41 O23 2py -0.0963 -0.0244 -0.0979 0.0879 -0.0111 0.0093 0.0117 0.3138 -0.0927 0.0319 42 O23 2py -0.1276 -0.0565 -0.2540 0.2411 -0.0033 0.0833 0.0559 0.9181 -0.3168 0.0525 43 O23 2py 1.0104 0.0495 0.9452 -1.0852 -0.7472 -0.7745 -1.6819 3.2242 -0.7258 0.6645 44 O23 2pz 0.1884 -0.0394 -0.0788 -0.0551 0.0627 0.1295 -0.0858 -0.0692 -0.1032 0.2028 45 O23 2pz 0.2469 -0.0770 -0.1963 -0.1465 0.1357 0.3092 -0.1922 -0.1444 -0.2600 0.4065 46 O23 2pz -1.8337 1.0872 2.4736 3.6802 -1.4966 -0.7828 0.7092 -0.3772 0.1649 2.4277 47 O23 3d2- 0.0054 -0.0008 -0.0016 -0.0033 -0.0060 -0.0049 -0.0098 0.0260 -0.0089 0.0077 48 O23 3d1- -0.0008 -0.0079 -0.0045 -0.0128 0.0033 -0.0035 0.0102 0.0047 -0.0053 -0.0026 49 O23 3d0 0.0015 0.0034 0.0017 -0.0017 -0.0032 -0.0106 -0.0047 -0.0244 -0.0190 -0.0111 50 O23 3d1+ -0.0073 0.0046 -0.0019 -0.0120 0.0025 -0.0091 0.0184 0.0043 -0.0030 0.0102 51 O23 3d2+ -0.0025 0.0015 0.0064 -0.0098 -0.0084 -0.0101 -0.0122 -0.0122 0.0243 0.0078 52 N12 1s -0.0133 0.0027 -0.0064 -0.0108 -0.0055 -0.0839 0.0314 0.0106 -0.0098 -0.0063 53 N12 2px 0.0913 0.2348 -0.0620 -0.0976 -0.1575 0.0878 0.0534 0.0362 0.0097 0.0993 54 N12 2px 0.1868 0.7845 0.0551 -0.2664 -0.5902 0.6464 0.4090 0.1316 0.4087 1.3136 55 N12 2py 0.1506 -0.1318 -0.0557 0.2363 0.0366 -0.0403 0.0171 -0.0325 -0.0248 0.0151 56 N12 2py 0.4513 -0.3744 -0.0869 1.0187 0.1093 0.2646 -0.0244 -0.2041 0.0056 0.1593 57 N12 2pz -0.1369 -0.0491 0.1292 -0.1505 0.0944 0.1376 -0.1120 0.0604 -0.1247 -0.0535 58 N12 2pz -0.3170 -0.1843 0.2231 -0.6023 0.3762 1.0997 -0.7762 0.2069 -0.6369 -0.7773 59 N3 2py 0.0061 0.0816 0.0101 0.0222 -0.0970 -0.0737 -0.0466 -0.0438 -0.0092 -0.0871 60 N3 2py 0.0915 0.2580 -0.1269 0.0649 -0.3980 -0.2895 -0.3942 -0.1863 -0.2900 -1.0306 61 N45 1s -0.0090 -0.0006 -0.0203 0.0175 -0.0074 0.0004 -0.0696 -0.0193 -0.0199 0.0260 62 N45 2px 0.0459 -0.2325 0.0199 0.0074 -0.1759 0.0528 -0.0241 0.0467 0.0780 -0.0493 63 N45 2px 0.2632 -0.8472 -0.0094 -0.2420 -0.5034 0.4064 -0.0909 0.5559 0.9842 -0.9647 64 N45 2py -0.1248 0.0867 -0.1974 -0.0378 0.1051 -0.0174 0.0112 -0.0452 -0.0159 -0.0030 65 N45 2py -0.2950 0.2293 -0.7078 -0.3180 0.4632 0.0223 0.5234 -0.0494 0.0390 -0.3349 66 N45 2pz -0.1827 -0.0679 -0.2375 -0.0023 -0.0182 0.0446 -0.0103 -0.0632 0.0616 -0.0350 67 N45 2pz -0.5492 -0.2877 -1.2109 -0.1785 0.1280 0.2644 -0.9696 -0.2432 0.4889 -0.3168 68 N6 2py -0.0346 -0.1388 -0.0291 -0.1034 -0.0795 -0.0367 0.0098 -0.0729 -0.0474 0.0466 69 N6 2py -0.1390 -0.4334 -0.0447 -0.2853 -0.4613 -0.2702 0.2613 -0.5371 -0.7325 0.6823 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2543 0.3160 0.7215 0.7449 0.8283 0.9222 1.0608 1.1368 1.1639 1.1992 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0054 -0.0163 0.0172 0.0077 0.0086 0.0063 0.0044 -0.0040 0.0001 -0.0103 2 FE1 2py 0.0404 -0.1217 0.1303 0.0587 0.0654 0.0480 0.0338 -0.0307 0.0005 -0.0802 3 FE1 2py 0.0206 -0.0743 -0.0976 -0.0438 -0.0475 -0.0224 -0.0425 0.0345 -0.0073 0.0667 4 FE1 2py 0.3223 2.0416 0.5131 -0.0865 0.0960 -0.1750 0.4920 0.1685 0.0363 -0.0762 5 FE1 2py -0.7540 1.2383 -0.5704 0.0417 -0.3343 -0.1099 -0.4500 -0.2129 -0.0528 0.3000 6 FE1 3d2- -0.0511 0.0111 -0.0465 0.1234 -0.4131 0.2123 0.2177 -0.1231 -0.0249 -0.0423 7 FE1 3d2- 0.0023 -0.0088 0.2210 -0.2294 1.0405 -0.4744 -0.4963 0.3270 0.0618 0.1054 8 FE1 3d2- 1.0757 -0.4151 0.0191 0.1794 -1.5750 0.4622 0.0678 -0.3015 0.0960 -0.4998 9 FE1 3d1- -0.0441 0.0225 -0.2159 -0.1691 0.2103 -0.0116 0.3565 -0.2332 0.0199 0.0074 10 FE1 3d1- 0.0021 0.0065 0.6742 0.4506 -0.4078 0.0836 -0.8414 0.5694 -0.0751 -0.0023 11 FE1 3d1- 0.6112 -2.1282 -1.1066 -0.4373 0.5966 -0.4068 0.2160 -0.2618 -0.0247 0.3497 12 FE1 4f3- 0.0002 0.0000 -0.0006 0.0000 -0.0001 -0.0004 0.0004 0.0002 0.0090 -0.0015 13 FE1 4f2- 0.0027 -0.0025 -0.0018 0.0003 -0.0019 -0.0010 -0.0024 0.0005 0.0023 0.0044 14 FE1 4f1- 0.0012 -0.0029 -0.0018 -0.0022 -0.0002 0.0018 -0.0025 0.0010 -0.0009 0.0021 15 FE2 2py 0.0053 0.0153 -0.0074 0.0164 0.0108 0.0020 0.0007 -0.0022 0.0002 -0.0091 16 FE2 2py 0.0391 0.1123 -0.0558 0.1228 0.0811 0.0149 0.0051 -0.0164 0.0015 -0.0695 17 FE2 2py 0.0389 0.1164 0.0351 -0.0778 -0.0302 -0.0151 0.0004 0.0097 -0.0086 0.0508 18 FE2 2py 0.1482 -2.2273 -0.4794 0.2336 -0.2163 0.2093 0.2097 0.3233 0.0486 -0.0100 19 FE2 2py -0.6593 -1.1797 0.4608 -0.4253 -0.3500 -0.2362 -0.0744 -0.4653 -0.0443 0.0592 20 FE2 3d2- -0.1135 0.0019 0.0871 0.0160 -0.1097 -0.4747 0.1752 0.0556 -0.0434 0.0108 21 FE2 3d2- -0.0857 -0.0108 -0.1680 0.0258 0.2899 0.9674 -0.3465 -0.0133 0.0930 0.0253 22 FE2 3d2- 1.4177 0.2455 -0.0966 -0.0795 -0.4812 -1.3104 0.3620 -0.3525 0.0672 -0.1463 23 FE2 3d1- 0.1043 0.0255 -0.0734 0.2590 -0.0652 -0.2759 0.0162 -0.1671 -0.0192 -0.0831 24 FE2 3d1- 0.0794 0.0591 0.1672 -0.5511 0.0258 0.5527 -0.0652 0.2621 0.0804 0.0962 25 FE2 3d1- -0.4535 -2.3395 -0.6104 0.6973 0.0968 -0.7444 0.2196 -0.0514 0.0208 -0.0897 26 FE2 4f3- -0.0001 0.0001 -0.0003 0.0004 0.0002 -0.0003 0.0001 0.0001 0.0081 0.0004 27 FE2 4f2- -0.0024 -0.0027 -0.0012 0.0007 0.0011 0.0017 0.0006 0.0001 -0.0021 -0.0032 28 FE2 4f1- 0.0012 0.0028 -0.0002 -0.0030 0.0009 -0.0001 0.0018 -0.0024 -0.0007 0.0010 29 H23 1s 0.0013 -0.0321 0.1332 0.3082 0.1824 -0.0298 -0.7817 -1.4474 0.0536 0.0400 30 H23 1s 0.9727 -0.1372 -0.2532 -0.4543 0.1570 0.3233 2.0945 3.3276 0.0090 -0.3705 31 O1 2py -0.0028 0.0134 0.0612 0.1886 -0.0671 -0.0696 0.0390 -0.0179 -0.2991 0.0416 32 O1 2py -0.0398 0.0354 -0.0672 -0.2037 0.0408 0.0626 -0.0843 0.0252 0.3410 0.0111 33 O1 2py -0.1556 0.0281 0.0375 0.0577 1.0141 0.4490 0.0782 0.4481 -0.4303 0.1139 34 O1 3d2- 0.0090 0.0012 0.0124 0.0364 -0.0472 -0.0326 -0.0010 0.0074 -0.0139 -0.0119 35 O1 3d1- -0.0007 0.0093 -0.0213 0.0055 0.0232 -0.0501 0.0064 -0.0017 -0.0002 -0.0070 36 O23 1s 0.1117 0.0016 0.0256 0.0141 0.0211 -0.0303 -0.2457 -0.0721 -0.0449 0.0278 37 O23 1s -1.6425 -0.0494 0.1728 0.3664 0.2252 0.0718 -0.1698 -0.4776 -0.0147 0.1484 38 O23 2px 0.0430 -0.0094 -0.1048 -0.2607 0.0880 0.1193 -0.0758 -0.2727 -1.1546 0.1102 39 O23 2px 0.0239 -0.0417 0.0240 0.1765 -0.1030 -0.0684 0.4311 0.2337 1.6877 -0.2543 40 O23 2px 1.9748 -0.2458 -0.1221 -0.1315 -0.8914 -0.2637 0.8338 0.7067 -1.0003 -0.1938 41 O23 2py 0.0835 -0.0089 -0.0511 -0.0319 0.0000 0.0210 0.0503 -0.4181 0.6503 0.2698 42 O23 2py 0.0001 -0.0357 -0.1169 -0.1977 -0.0469 0.0739 0.4346 0.3309 -0.8446 -0.3974 43 O23 2py 2.8282 -0.0968 -0.1394 -0.0682 0.4921 0.4026 1.6758 2.2149 0.6640 -0.4132 44 O23 2pz -0.0128 0.2383 -0.0867 0.0199 -0.0476 0.1469 0.1302 -0.1514 0.0123 -0.0824 45 O23 2pz 0.0036 0.7266 -0.0566 -0.0057 0.0423 -0.0849 0.2463 -0.2018 -0.0129 0.0728 46 O23 2pz 0.1822 1.2074 -0.8177 0.1372 0.7302 -1.0595 0.0153 0.0689 -0.0113 0.0873 47 O23 3d2- -0.0101 -0.0039 0.0397 0.0893 -0.0081 -0.0337 -0.1351 -0.1738 -0.0098 -0.0346 48 O23 3d1- 0.0042 -0.0104 0.0396 -0.0100 0.0201 -0.0494 -0.0733 0.0937 -0.0033 0.0260 49 O23 3d0 0.0160 0.0000 -0.0077 -0.0298 0.0507 0.0355 0.0219 0.1377 0.0120 -0.0119 50 O23 3d1+ 0.0035 -0.0197 0.0487 -0.0129 -0.0182 0.0355 -0.0515 0.0571 0.0019 -0.0042 51 O23 3d2+ 0.0159 0.0060 -0.0074 -0.0061 -0.0554 -0.0224 0.0752 0.1095 -0.0460 -0.0020 52 N12 1s -0.0720 0.0749 0.1323 0.0449 0.0589 0.0273 0.0449 0.0038 -0.0081 -0.0177 53 N12 2px -0.0557 0.0286 -0.4105 -0.1569 -0.1017 -0.1712 -0.2915 0.0514 -0.0355 -0.1641 54 N12 2px -0.0142 -0.1680 0.4156 0.0351 0.5997 -0.0956 0.2133 0.1680 0.0099 0.1836 55 N12 2py -0.0228 0.0631 -0.4859 -0.1690 -0.2242 -0.2098 -0.3990 0.0555 0.0591 0.0156 56 N12 2py 0.5955 -0.1435 1.1660 0.3208 0.4907 0.0540 0.2317 0.1964 -0.1088 -0.1704 57 N12 2pz -0.1029 0.0692 -0.4728 -0.1023 -0.2487 -0.0574 -0.3802 0.1918 0.0519 0.3604 58 N12 2pz 0.2042 0.4464 1.0947 0.3310 0.1699 0.2271 0.2713 0.1257 0.0148 -0.4362 59 N3 2py 0.0262 0.0182 0.1264 0.0541 -0.0164 0.0499 0.0637 -0.0285 -0.0351 0.7814 60 N3 2py 0.2633 0.0993 0.1938 0.1161 -0.2643 0.0942 -0.0873 -0.0332 0.1011 -0.7846 61 N45 1s -0.0700 -0.0792 -0.0680 0.1210 0.0604 0.0240 0.0049 0.0317 -0.0080 -0.0025 62 N45 2px -0.0695 0.0028 0.2342 -0.4263 -0.1917 0.0336 -0.1092 -0.1704 0.0108 -0.4549 63 N45 2px -0.2028 0.2518 -0.2254 0.4067 0.2417 0.4542 -0.0256 0.3070 -0.0085 0.2831 64 N45 2py -0.0521 -0.0651 0.2773 -0.4986 -0.2897 -0.0837 -0.0610 -0.2667 0.0697 0.0852 65 N45 2py 0.4510 0.0390 -0.6281 1.0223 0.3624 0.2911 0.0314 0.2878 -0.1139 -0.1222 66 N45 2pz 0.1172 0.0761 -0.3085 0.4645 0.1951 0.2061 -0.0180 0.0634 -0.0229 -0.2246 67 N45 2pz -0.2130 0.6165 0.6189 -0.8707 -0.3630 0.0088 -0.0949 -0.2102 -0.0285 0.2007 68 N6 2py 0.0254 -0.0213 -0.0635 0.1133 0.0239 -0.0740 0.0530 -0.0022 -0.0358 0.2499 69 N6 2py 0.3743 -0.1621 -0.1180 0.1568 -0.0278 -0.2476 0.0439 -0.1102 0.0897 -0.1994 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2316 1.2405 1.2545 1.2717 1.2766 1.2784 1.3012 1.3296 1.3528 2.1020 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0070 -0.0050 0.0055 -0.0025 0.0052 -0.0041 -0.0040 -0.0426 -0.0063 0.0072 2 FE1 2py -0.0543 -0.0385 0.0428 -0.0192 0.0408 -0.0324 -0.0314 -0.3319 -0.0488 0.0575 3 FE1 2py 0.0541 0.0384 -0.0533 0.0223 -0.0549 0.0553 0.0201 0.3246 -0.0029 -0.0683 4 FE1 2py -0.1129 -0.0964 0.1753 0.0253 0.2652 -0.3768 0.0491 -0.6742 1.1097 -0.0178 5 FE1 2py -0.0208 0.1994 0.1676 0.2218 -0.0649 -0.1062 0.0383 -0.1809 -0.2275 -0.0098 6 FE1 3d2- 0.0066 0.0637 -0.0457 0.0324 0.0305 -0.0214 -0.0305 -0.0415 0.0283 -0.0103 7 FE1 3d2- 0.0110 -0.1495 0.0780 -0.1046 -0.1283 0.1307 0.0927 0.3261 -0.1549 0.0451 8 FE1 3d2- 0.1592 0.1026 -0.6154 -0.4979 0.5667 -0.1673 -0.1996 -0.4564 -0.3525 0.0966 9 FE1 3d1- -0.0204 -0.0419 0.0529 -0.0342 0.0037 -0.0268 -0.0259 -0.0623 -0.0106 0.0273 10 FE1 3d1- 0.1126 0.1718 -0.2305 0.1090 -0.0833 0.1745 0.0634 0.4761 -0.0922 -0.0495 11 FE1 3d1- -0.1416 -0.0880 0.5261 0.0893 -0.5035 0.2489 -0.1546 0.0544 -0.6644 0.1098 12 FE1 4f3- 0.0024 0.0010 0.0000 0.0026 -0.0027 -0.0003 0.0000 -0.0006 -0.0006 0.0044 13 FE1 4f2- 0.0019 -0.0012 0.0005 -0.0067 -0.0009 0.0018 0.0009 0.0141 -0.0102 0.0073 14 FE1 4f1- 0.0020 0.0070 -0.0024 0.0021 -0.0007 0.0007 0.0011 0.0135 0.0015 0.0031 15 FE2 2py -0.0047 -0.0043 0.0020 -0.0029 0.0037 -0.0017 -0.0030 -0.0343 -0.0036 0.0027 16 FE2 2py -0.0360 -0.0328 0.0152 -0.0221 0.0287 -0.0126 -0.0229 -0.2636 -0.0283 0.0207 17 FE2 2py 0.0229 0.0325 -0.0102 0.0504 -0.0193 -0.0062 0.0128 0.2178 0.0751 -0.0192 18 FE2 2py -0.0015 -0.1393 0.0327 -0.3716 -0.0704 0.2476 0.0289 -0.2764 -1.2176 -0.1005 19 FE2 2py 0.1788 -0.0727 -0.2845 0.0195 -0.0756 0.1815 0.0966 -0.1762 0.1910 -0.0331 20 FE2 3d2- 0.0031 0.3580 0.0456 -0.0592 -0.0313 0.0152 -0.1254 -0.0984 -0.0679 -0.0097 21 FE2 3d2- 0.0142 -0.5764 -0.0878 0.1180 0.1006 -0.0899 0.2600 0.3749 0.2791 0.0488 22 FE2 3d2- -0.4518 0.2342 0.8673 -0.1922 -0.1349 -0.1883 -0.4857 -0.5078 0.1653 0.1129 23 FE2 3d1- -0.0799 -0.4377 0.0196 0.2231 -0.0851 0.0678 0.1231 0.1905 0.0213 -0.0308 24 FE2 3d1- 0.1385 0.6312 -0.0544 -0.5387 0.1935 -0.1001 -0.2095 -0.6516 -0.2216 0.0431 25 FE2 3d1- -0.3593 -0.2420 0.6384 -0.0245 -0.3907 0.2599 -0.0243 0.2504 -0.6568 -0.1438 26 FE2 4f3- -0.0022 0.0010 -0.0020 0.0018 -0.0024 0.0002 0.0001 -0.0004 -0.0003 0.0036 27 FE2 4f2- -0.0014 0.0006 -0.0007 0.0037 -0.0016 0.0029 -0.0014 -0.0092 -0.0113 -0.0067 28 FE2 4f1- 0.0010 0.0027 -0.0010 0.0021 -0.0027 0.0026 0.0011 0.0120 0.0011 0.0030 29 H23 1s 0.0414 0.2983 -0.0262 -0.1426 0.0935 -0.1488 -0.3223 -0.5924 -0.0806 0.0080 30 H23 1s -0.3724 -1.0866 0.4081 -0.1437 0.1282 0.1439 0.9404 -0.9044 -0.0532 0.3144 31 O1 2py -0.0186 -0.2245 0.2284 -0.7724 0.2528 -0.2636 0.0356 0.2062 0.0309 -0.0110 32 O1 2py 0.0680 0.3218 -0.3671 1.1789 -0.4272 0.3857 -0.0648 -0.2192 -0.0358 0.0257 33 O1 2py -0.0005 -0.1905 0.1726 -0.2957 0.2265 0.1341 0.3498 0.6907 0.1180 0.0146 34 O1 3d2- -0.0046 0.0083 -0.0120 0.0639 -0.0173 0.0290 -0.0007 0.0105 -0.0014 -0.0553 35 O1 3d1- 0.0122 0.0039 0.0199 0.0076 -0.0042 -0.0036 -0.0017 -0.0046 0.0158 0.0168 36 O23 1s 0.0219 -0.0592 -0.0646 0.1953 -0.0870 0.0668 0.0298 0.1539 0.0256 -0.8978 37 O23 1s 0.1025 0.2855 -0.0707 0.0413 -0.0617 0.0360 0.0333 0.3050 0.0464 -1.3622 38 O23 2px 0.1227 0.3491 -0.1433 0.2411 -0.2012 0.0579 -0.0734 0.4281 0.0389 0.0140 39 O23 2px -0.2449 -0.3729 0.3311 -0.6953 0.4443 -0.2359 0.0504 -1.2635 -0.1343 -0.0279 40 O23 2px -0.1642 -0.2042 0.3008 -0.2373 0.4240 0.1108 -0.1920 -0.5836 -0.0882 0.3500 41 O23 2py 0.1830 0.5181 -0.0780 -0.1600 0.0027 0.0011 -0.1226 0.9863 0.1105 0.0460 42 O23 2py -0.2988 -0.4894 0.2459 -0.1040 0.1826 -0.1416 0.0327 -2.4104 -0.2799 0.0097 43 O23 2py -0.2487 -0.3426 0.2220 -0.3141 -0.0039 -0.0596 0.5304 0.2016 0.0521 0.1056 44 O23 2pz 0.0858 -0.2340 -0.2023 -0.2293 -0.2093 0.4306 0.0134 0.1456 -1.2502 -0.0046 45 O23 2pz -0.2552 -0.0260 0.4276 0.6558 0.4176 -0.8954 0.0837 -0.2129 2.5510 0.0228 46 O23 2pz -0.1972 0.0560 0.6537 -0.3250 -0.9048 0.7647 -0.3291 -0.0439 -0.7043 0.0330 47 O23 3d2- -0.0163 -0.0123 -0.0034 0.0098 0.0013 -0.0161 -0.0212 -0.1046 -0.0169 0.8916 48 O23 3d1- -0.0019 0.1179 -0.0117 -0.0739 -0.0154 0.0377 -0.0351 -0.0286 -0.1875 -0.0187 49 O23 3d0 -0.0092 -0.0671 0.0080 -0.0081 0.0013 0.0125 0.0610 0.1416 0.0225 0.4475 50 O23 3d1+ 0.0511 0.0621 0.0016 -0.0420 -0.0042 0.0207 -0.0147 -0.0105 -0.1325 0.0556 51 O23 3d2+ 0.0051 0.0167 -0.0207 0.0653 -0.0502 0.0202 0.0180 0.0792 0.0079 0.8820 52 N12 1s 0.0024 0.0014 -0.0162 0.0124 -0.0080 0.0150 -0.0002 0.0252 0.0170 -0.0003 53 N12 2px -0.6280 0.0897 -0.4744 -0.1293 0.7612 0.5268 -0.0351 0.0565 0.0928 0.0172 54 N12 2px 0.3724 -0.0869 0.4958 0.3429 -0.7973 -0.3451 0.0682 0.0991 0.1500 -0.0586 55 N12 2py 0.2984 0.1831 0.1478 0.1087 0.0549 -0.5745 0.7475 -0.0628 -0.2775 0.0089 56 N12 2py -0.1736 -0.1461 -0.2274 -0.0970 -0.1228 0.6126 -0.6753 0.2766 0.3368 -0.0061 57 N12 2pz 0.0698 -0.2800 0.3150 -0.1732 -0.5015 0.1737 -0.7817 -0.0713 0.1245 0.0266 58 N12 2pz -0.0043 0.1357 -0.4267 -0.0025 0.6143 -0.2331 0.7116 0.1154 0.2504 -0.0766 59 N3 2py -0.3143 -0.0027 0.2675 0.1906 0.1910 0.0769 0.1538 -0.0536 -0.1487 0.0121 60 N3 2py 0.3390 0.0267 -0.4479 -0.3731 -0.0706 -0.0560 -0.2121 0.0321 -0.0056 -0.0111 61 N45 1s -0.0065 0.0236 0.0056 0.0165 -0.0053 0.0002 -0.0009 0.0232 -0.0107 -0.0001 62 N45 2px 0.1742 -0.0645 0.9570 0.2298 0.4080 0.3810 -0.0529 0.1536 -0.0652 0.0105 63 N45 2px -0.0098 -0.0565 -0.9963 -0.0102 -0.3325 -0.2147 0.1834 0.0747 -0.1155 -0.0535 64 N45 2py -0.2974 -0.1604 -0.1876 -0.3871 -0.6082 0.2936 0.5591 -0.1067 0.2911 0.0076 65 N45 2py 0.1074 -0.0485 0.1992 0.5351 0.5024 -0.3074 -0.4398 0.4016 -0.2918 -0.0062 66 N45 2pz -0.2709 0.5030 0.5214 -0.2400 -0.4159 0.5267 0.4178 -0.0515 0.1473 -0.0225 67 N45 2pz 0.3670 -0.1651 -0.6862 0.2463 0.4320 -0.4714 -0.3603 -0.1666 0.1967 0.0846 68 N6 2py 0.7045 -0.0795 -0.1410 -0.0983 0.2058 0.4700 0.1826 -0.1674 0.1946 0.0123 69 N6 2py -0.6467 0.0780 0.3665 0.0728 -0.1711 -0.4988 -0.2590 0.1158 -0.0422 -0.0063 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.1274 2.1510 2.1801 2.2398 2.3867 2.4821 2.5645 2.6025 2.9597 4.9090 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0879 0.0118 -0.0765 0.0072 0.0825 -0.0460 -0.0380 0.0050 0.0140 0.0001 2 FE1 2py -0.7076 0.0957 -0.6176 0.0582 0.6720 -0.3767 -0.3127 0.0399 0.1181 0.0012 3 FE1 2py 0.8871 -0.1279 0.7903 -0.0646 -0.8902 0.4547 0.3313 -0.0803 -0.0792 -0.0019 4 FE1 2py -0.8629 0.3298 -0.9285 -0.2799 1.1771 0.2633 0.5320 -0.0356 -0.7025 -0.0022 5 FE1 2py -0.2692 0.1060 -0.2701 -0.0846 0.2893 0.0129 0.1164 -0.0771 -0.1071 0.0002 6 FE1 3d2- -0.0555 0.0093 -0.0391 0.0252 -0.0512 0.0464 0.0716 0.0121 -0.0238 0.0026 7 FE1 3d2- 0.1392 -0.0453 0.1188 -0.0574 0.1346 -0.2005 -0.3352 -0.0080 0.1834 -0.0058 8 FE1 3d2- 0.3579 -0.1709 0.3721 -0.0366 -0.1387 0.0938 0.0281 -0.1202 0.2385 -0.0140 9 FE1 3d1- -0.0165 -0.0058 -0.0038 -0.0417 0.0360 0.0584 0.0994 0.0436 -0.0995 -0.0020 10 FE1 3d1- 0.0521 -0.0220 0.0401 0.1412 -0.0809 -0.2923 -0.4777 -0.0573 0.4845 0.0064 11 FE1 3d1- 0.1303 -0.1960 0.3320 0.1113 -0.6677 0.0127 -0.1832 0.0976 0.2436 0.0044 12 FE1 4f3- 0.0035 0.0006 -0.0048 0.0000 -0.0014 0.0006 -0.0002 -0.0001 0.0004 -0.0223 13 FE1 4f2- 0.0077 -0.0087 0.0126 -0.0022 0.0027 -0.0178 -0.0369 -0.0027 0.0563 0.5420 14 FE1 4f1- -0.0003 -0.0054 0.0037 0.0058 -0.0044 -0.0141 -0.0195 0.0045 0.0395 -0.8399 15 FE2 2py 0.0211 -0.0316 0.0212 0.0758 -0.0319 -0.0946 0.0258 0.0860 0.0209 0.0012 16 FE2 2py 0.1676 -0.2510 0.1688 0.6052 -0.2558 -0.7631 0.2101 0.6983 0.1728 0.0114 17 FE2 2py -0.2147 0.2970 -0.2149 -0.7458 0.3444 1.0001 -0.2310 -0.8231 -0.1360 -0.0163 18 FE2 2py 0.6933 -0.2229 0.5890 0.7217 -0.9072 -1.1715 0.0704 -0.0776 -0.7209 -0.0070 19 FE2 2py 0.2106 -0.0723 0.1595 0.2136 -0.1914 -0.3076 0.1033 -0.0024 -0.1125 0.0135 20 FE2 3d2- 0.0177 -0.0410 0.0048 0.1017 -0.0019 0.0070 -0.0377 -0.0886 -0.0359 -0.0005 21 FE2 3d2- -0.0861 0.0893 -0.0331 -0.2738 0.0571 -0.0009 0.0949 0.3598 0.2130 0.0059 22 FE2 3d2- -0.1467 0.0497 -0.0072 -0.3675 -0.0185 0.2727 0.0030 -0.1890 0.2475 -0.0032 23 FE2 3d1- -0.0332 0.0284 -0.0569 -0.0004 0.0487 0.0649 0.0692 0.0946 0.1235 -0.0017 24 FE2 3d1- 0.1685 -0.0666 0.1924 0.0453 -0.2046 -0.1657 -0.1589 -0.4485 -0.5364 -0.0068 25 FE2 3d1- 0.2753 0.1028 0.1688 0.1153 -0.4268 -0.5544 0.1491 0.0303 -0.2306 0.0035 26 FE2 4f3- -0.0007 0.0053 0.0019 0.0024 0.0007 0.0003 0.0001 0.0001 0.0000 0.0003 27 FE2 4f2- 0.0098 -0.0013 0.0029 0.0183 -0.0078 -0.0089 -0.0067 -0.0273 -0.0494 -0.0097 28 FE2 4f1- -0.0092 -0.0013 -0.0060 -0.0022 0.0098 0.0043 0.0006 0.0153 0.0348 0.0124 29 H23 1s 0.1457 0.0300 0.1165 -0.1360 -0.0519 -0.0869 0.8183 -0.9550 0.6599 -0.0098 30 H23 1s 0.1495 -0.2321 0.4385 -0.4490 -0.2747 0.7522 -0.5014 0.1468 0.2015 -0.0606 31 O1 2py 0.0218 0.0226 0.0047 -0.0382 0.0333 -0.0629 0.0293 0.0001 -0.0883 -0.0103 32 O1 2py -0.0722 -0.0864 0.0058 0.0828 -0.0908 0.1993 -0.1117 0.0176 0.3015 0.0217 33 O1 2py 0.0540 0.1120 -0.0553 0.0373 -0.0474 0.1656 -0.1914 0.1415 0.0434 -0.0051 34 O1 3d2- -0.1613 -0.4587 0.3748 -0.5795 0.2325 -0.3837 0.1478 0.0106 -0.3014 -0.0054 35 O1 3d1- -0.0706 -0.0645 -0.5155 -0.4001 -0.7155 -0.2583 -0.0863 -0.0291 -0.0034 0.0050 36 O23 1s 0.2032 0.7155 -0.6547 0.6823 0.1485 -0.6478 0.7915 -0.3512 -2.5089 0.0107 37 O23 1s 0.1067 1.1002 -1.2303 1.3001 0.4866 -1.6660 1.4057 -0.3738 -4.4885 0.0335 38 O23 2px -0.1277 -0.0592 -0.0716 0.1056 0.0468 -0.0885 -0.1206 0.1743 0.1522 0.0187 39 O23 2px 0.3035 0.1090 0.2015 -0.2651 -0.1034 0.1002 0.5544 -0.6698 -0.5723 -0.0492 40 O23 2px 0.1397 -0.0384 0.2058 -0.1948 -0.1438 0.3279 -0.1646 -0.0292 0.2755 -0.0211 41 O23 2py -0.1686 -0.0328 -0.1292 0.1256 0.1425 -0.2677 -0.1532 0.3015 0.0904 0.0137 42 O23 2py 0.3943 0.0192 0.3546 -0.2971 -0.3653 0.5608 0.7381 -1.1233 -0.3975 -0.0451 43 O23 2py 0.1221 -0.2254 0.3984 -0.4221 -0.2995 0.8874 -0.6616 0.2358 0.5672 -0.0434 44 O23 2pz 0.0327 -0.0106 0.0376 0.0381 -0.0522 -0.1222 -0.2064 -0.1721 -0.0130 -0.0203 45 O23 2pz -0.3951 0.1524 -0.3916 -0.3138 0.4739 0.6148 0.7386 0.5638 0.0481 0.0450 46 O23 2pz -0.8255 0.3338 -0.6819 -0.5279 0.5393 0.4220 -0.0454 -0.1614 0.0073 -0.0156 47 O23 3d2- -0.1054 -0.1214 0.0607 0.0915 -0.1307 0.3456 -0.5059 0.4845 -0.8918 -0.0017 48 O23 3d1- -0.6877 0.5407 0.1208 -0.2771 -0.1605 0.3766 0.8125 0.6829 0.0479 0.0080 49 O23 3d0 -0.5605 -0.5666 -0.0443 0.5334 -0.2224 0.0637 0.6416 -0.7231 0.0406 0.0061 50 O23 3d1+ 0.5236 -0.5979 -0.7542 -0.1533 0.4339 0.4408 0.5505 0.4229 0.0312 -0.0007 51 O23 3d2+ 0.4468 0.6052 -0.0474 -0.2681 0.2610 -0.5446 0.4323 -0.2704 0.1963 -0.0047 52 N12 1s 0.0021 -0.0007 0.0016 0.0005 0.0011 -0.0030 -0.0038 -0.0002 0.0096 -0.0077 53 N12 2px -0.0071 -0.0039 -0.0547 -0.0093 0.0524 -0.0193 -0.0281 -0.0060 0.0254 0.0021 54 N12 2px -0.1592 0.0370 -0.0521 0.0654 -0.0258 -0.0626 -0.0144 0.0505 -0.0790 0.0012 55 N12 2py -0.0571 -0.0071 -0.0203 0.0223 0.0723 -0.0576 -0.0521 -0.0062 0.0330 0.0001 56 N12 2py 0.1009 0.0170 0.0264 -0.0457 -0.0468 0.0006 -0.1060 -0.0250 0.1093 -0.0016 57 N12 2pz -0.0563 -0.0216 -0.0323 0.0182 0.0568 -0.0349 -0.0428 -0.0070 0.0362 -0.0047 58 N12 2pz 0.0486 0.1009 -0.0835 -0.0598 0.2566 -0.0262 0.0710 -0.0187 -0.1402 0.0084 59 N3 2py 0.0106 -0.0143 -0.0089 0.0122 -0.0169 -0.0130 -0.0024 0.0020 -0.0055 -0.0021 60 N3 2py 0.1238 -0.0125 0.1457 -0.0744 0.0177 0.0562 -0.0407 -0.0556 0.1240 -0.0005 61 N45 1s -0.0015 0.0006 -0.0011 -0.0016 -0.0001 -0.0019 0.0017 0.0052 0.0103 -0.0107 62 N45 2px 0.0016 0.0209 0.0338 0.0203 -0.0245 -0.0381 0.0168 0.0444 0.0298 -0.0005 63 N45 2px 0.0039 -0.0837 -0.0751 0.1236 0.0665 -0.0517 0.0002 0.0582 -0.0828 -0.0011 64 N45 2py -0.0150 -0.0278 -0.0147 0.0168 -0.0182 -0.0585 0.0355 0.0814 0.0402 -0.0010 65 N45 2py 0.0105 0.0751 0.0113 -0.0767 0.0398 0.0953 0.0132 0.0639 0.1154 0.0014 66 N45 2pz 0.0203 0.0261 -0.0061 -0.0276 0.0240 0.0472 -0.0277 -0.0641 -0.0406 0.0020 67 N45 2pz -0.1064 -0.1047 -0.0375 0.0328 0.1372 0.2007 -0.0443 -0.0119 0.1323 -0.0018 68 N6 2py -0.0246 0.0102 -0.0016 0.0083 0.0173 0.0060 0.0033 0.0022 -0.0056 -0.0001 69 N6 2py 0.0206 0.0223 0.0144 -0.1828 -0.0462 0.0874 0.0065 -0.0183 0.1292 0.0018 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9107 4.9594 5.1472 5.1500 5.2262 5.5943 5.6325 40.0694 40.3626 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0001 -0.0008 -0.0012 0.0001 0.0027 -0.0005 0.0029 1.2422 -0.0606 2 FE1 2py 0.0005 -0.0081 -0.0113 0.0010 0.0262 -0.0053 0.0291 0.7955 -0.0409 3 FE1 2py -0.0005 -0.0061 0.0160 -0.0016 -0.0377 0.0004 -0.0462 -0.4205 0.0280 4 FE1 2py -0.0052 0.2910 0.0194 0.0021 -0.0024 0.2446 0.1780 0.2304 -0.1406 5 FE1 2py -0.0039 0.0124 -0.0094 0.0043 -0.0106 0.2191 -0.0631 0.0592 -0.0407 6 FE1 3d2- 0.0006 0.0136 0.0011 -0.0002 -0.0039 0.0012 0.0079 -0.0010 -0.0003 7 FE1 3d2- 0.0012 -0.0740 -0.0094 0.0010 0.0321 0.0076 -0.0636 0.0092 0.0059 8 FE1 3d2- 0.0040 -0.0337 -0.0031 -0.0040 -0.0245 -0.0946 0.3374 -0.0573 0.0252 9 FE1 3d1- -0.0007 0.0241 -0.0001 -0.0001 -0.0070 -0.0015 0.0101 -0.0013 -0.0032 10 FE1 3d1- 0.0029 -0.1235 -0.0143 0.0008 0.0552 0.0269 -0.0849 0.0143 0.0232 11 FE1 3d1- -0.0003 -0.1194 -0.0001 0.0015 -0.0068 -0.4809 0.2287 -0.0877 0.0629 12 FE1 4f3- 0.9996 0.0185 0.0001 -0.0091 -0.0002 0.0017 -0.0021 0.0000 0.0000 13 FE1 4f2- -0.0034 0.8350 0.0248 -0.0022 -0.0743 0.0161 -0.0101 -0.0003 -0.0013 14 FE1 4f1- -0.0287 0.5365 0.0228 -0.0019 -0.0656 0.0126 0.0052 -0.0004 -0.0017 15 FE2 2py 0.0001 -0.0033 -0.0006 0.0000 -0.0008 0.0009 0.0031 0.0595 1.2421 16 FE2 2py 0.0012 -0.0302 -0.0047 0.0002 -0.0003 0.0090 0.0303 0.0359 0.7951 17 FE2 2py -0.0018 0.0438 0.0044 -0.0004 -0.0018 -0.0067 -0.0485 -0.0126 -0.4203 18 FE2 2py 0.0026 -0.0531 0.0116 -0.0060 -0.2693 -0.2331 0.2001 -0.1185 0.2419 19 FE2 2py 0.0039 0.0073 -0.0005 -0.0037 -0.0097 -0.2181 -0.0363 -0.0350 0.0626 20 FE2 3d2- -0.0002 0.0015 -0.0021 -0.0008 -0.0148 -0.0007 0.0086 -0.0004 -0.0010 21 FE2 3d2- 0.0011 -0.0200 0.0009 0.0007 0.0747 -0.0119 -0.0638 0.0068 0.0086 22 FE2 3d2- -0.0050 0.0261 0.0131 0.0051 0.0254 0.1232 0.3286 0.0195 -0.0591 23 FE2 3d1- -0.0001 -0.0031 -0.0040 0.0006 0.0249 -0.0021 -0.0107 0.0033 0.0010 24 FE2 3d1- -0.0004 0.0371 0.0134 -0.0028 -0.1241 0.0320 0.0832 -0.0247 -0.0119 25 FE2 3d1- -0.0015 -0.0379 0.0115 -0.0005 -0.0975 -0.5006 -0.1827 -0.0546 0.0930 26 FE2 4f3- -0.0090 -0.0009 -0.0076 -0.9998 0.0192 0.0028 0.0027 0.0000 0.0000 27 FE2 4f2- -0.0013 0.0692 0.5015 0.0128 0.8609 0.0321 0.0145 0.0014 0.0004 28 FE2 4f1- 0.0014 -0.0783 0.8644 -0.0160 -0.4955 -0.0205 0.0091 -0.0018 -0.0003 29 H23 1s -0.0004 0.0106 0.0101 0.0001 -0.0138 0.0039 0.0824 -0.0264 -0.0239 30 H23 1s -0.0042 0.0753 0.0652 -0.0045 -0.0888 -0.0034 0.0339 -0.0578 -0.0521 31 O1 2py 0.0101 -0.0002 0.0096 -0.0100 0.0011 0.0007 0.0153 0.0002 0.0002 32 O1 2py -0.0195 -0.0204 -0.0222 0.0198 0.0216 -0.0014 -0.0419 -0.0048 -0.0043 33 O1 2py 0.0145 -0.0361 0.0020 -0.0135 0.0435 -0.0096 -0.1821 -0.0219 -0.0199 34 O1 3d2- 0.0040 0.0133 0.0063 -0.0043 -0.0139 0.0001 0.0032 0.0027 0.0024 35 O1 3d1- -0.0038 -0.0044 0.0047 -0.0035 -0.0028 0.0058 0.0000 -0.0039 0.0043 36 O23 1s -0.0039 0.2784 0.0189 -0.0057 -0.3037 -0.0099 -0.1334 -0.0021 -0.0020 37 O23 1s -0.0059 0.5050 0.0226 -0.0098 -0.5539 -0.0255 -0.4314 0.0733 0.0662 38 O23 2px 0.0183 -0.0389 -0.0224 -0.0160 0.0437 -0.0007 -0.0330 0.0155 0.0140 39 O23 2px -0.0378 0.1662 0.0646 0.0293 -0.1884 0.0031 0.1413 -0.0465 -0.0420 40 O23 2px 0.0215 0.0136 0.0166 -0.0240 -0.0220 0.0125 0.3637 -0.0216 -0.0193 41 O23 2py -0.0082 -0.0687 -0.0196 0.0116 0.0767 0.0000 -0.0273 0.0272 0.0245 42 O23 2py 0.0135 0.2487 0.0668 -0.0253 -0.2816 0.0027 0.1619 -0.0901 -0.0814 43 O23 2py -0.0149 -0.0480 0.0348 0.0117 0.0512 0.0058 0.2647 -0.0812 -0.0733 44 O23 2pz 0.0000 -0.0505 -0.0189 -0.0003 -0.0395 -0.0215 0.0008 0.0015 -0.0017 45 O23 2pz -0.0016 0.2099 0.0419 0.0018 0.1646 0.1223 -0.0058 0.0447 -0.0489 46 O23 2pz -0.0129 0.0042 -0.0053 0.0130 0.0102 0.1266 -0.0059 0.1511 -0.1658 47 O23 3d2- -0.0049 0.0466 0.0065 0.0029 -0.0505 0.0000 0.0171 -0.0058 -0.0053 48 O23 3d1- 0.0022 0.0694 0.0075 0.0047 0.0536 0.0028 -0.0001 -0.0058 0.0064 49 O23 3d0 -0.0003 0.0247 -0.0039 -0.0003 -0.0272 0.0009 0.0280 -0.0046 -0.0042 50 O23 3d1+ -0.0072 0.0448 -0.0010 -0.0053 0.0346 -0.0048 0.0001 0.0012 -0.0013 51 O23 3d2+ -0.0067 -0.0120 0.0036 0.0071 0.0129 -0.0001 -0.0062 0.0065 0.0058 52 N12 1s -0.0037 -0.0274 0.0154 -0.0007 -0.0226 1.0103 -1.1115 -0.0061 -0.0038 53 N12 2px 0.0055 -0.0064 0.0003 0.0001 0.0020 0.0534 -0.0513 0.0056 -0.0012 54 N12 2px -0.0187 0.0221 0.0033 0.0022 0.0077 -0.0498 -0.0303 0.0173 0.0025 55 N12 2py -0.0028 -0.0159 0.0008 0.0000 0.0009 0.0790 -0.0842 0.0093 0.0004 56 N12 2py 0.0101 0.0063 -0.0021 -0.0003 0.0200 0.0333 -0.0266 -0.0060 -0.0072 57 N12 2pz -0.0004 -0.0103 0.0020 0.0004 0.0020 0.0728 -0.0631 0.0077 0.0002 58 N12 2pz 0.0032 0.0636 -0.0010 -0.0023 0.0040 0.0659 -0.0332 0.0271 -0.0214 59 N3 2py 0.0030 -0.0024 0.0001 0.0001 -0.0013 -0.0078 0.0034 -0.0002 0.0013 60 N3 2py -0.0092 -0.0156 -0.0038 -0.0001 0.0036 0.0610 0.0121 -0.0180 -0.0058 61 N45 1s -0.0008 0.0160 0.0134 -0.0051 0.0463 -1.1051 -1.0171 -0.0044 -0.0057 62 N45 2px -0.0002 -0.0018 -0.0025 -0.0049 0.0069 -0.0585 -0.0469 -0.0007 0.0056 63 N45 2px 0.0006 -0.0094 0.0003 0.0157 -0.0206 0.0474 -0.0356 0.0043 0.0168 64 N45 2py 0.0001 0.0008 -0.0003 0.0030 0.0161 -0.0828 -0.0740 0.0013 0.0092 65 N45 2py 0.0009 -0.0230 -0.0005 -0.0100 -0.0045 -0.0443 -0.0320 -0.0078 -0.0052 66 N45 2pz -0.0003 0.0016 -0.0037 0.0004 -0.0105 0.0764 0.0551 -0.0009 -0.0077 67 N45 2pz 0.0018 0.0174 0.0033 -0.0023 0.0543 0.0713 0.0279 0.0188 -0.0289 68 N6 2py -0.0001 0.0019 0.0018 -0.0028 0.0021 0.0083 0.0029 0.0013 -0.0003 69 N6 2py -0.0015 -0.0032 0.0002 0.0109 0.0159 -0.0604 0.0168 -0.0076 -0.0172 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1871 2.5129 0.4350 0.7558 1.8267 3.7380 0.0603 0.0158 0.0625 0.0312 2px 2.3426 2.1060 0.0000 0.0000 1.5281 2.9860 0.5257 0.2236 0.5939 1.1892 2pz 2.5158 2.3929 0.0000 0.0000 1.6442 3.5034 1.2797 0.9245 1.2415 0.6281 3d0 1.0693 1.9798 0.0000 0.0000 0.0017 0.0038 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1594 0.9158 0.0000 0.0000 0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0971 1.3730 0.0000 0.0000 0.0039 0.0026 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.4206 2.0490 0.0000 0.0000 1.8912 3.0804 1.7065 0.6884 1.7609 -0.0151 3d2- 1.1357 1.3805 0.0000 0.0000 0.0002 0.0070 0.0000 0.0000 0.0000 0.0000 3d1- 1.1691 0.8653 0.0000 0.0000 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.0973 15.5765 0.4350 0.7558 6.8966 13.3222 3.5721 1.8523 3.6589 1.8334 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.53533317 0.00000000 -2.49552590 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.53419933 0.00000000 -2.49552590 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -215.07524609 0.00000000 6.98624672 -216.35923121 0.00000000 -475.66868620 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -31.02911709 0.00000000 6.98624672 -32.32145962 0.00000000 -18.87088784 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 130.93871261 0.00000000 10.47937009 129.01273494 0.00000000 -259.95144755 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -5.43294336 0.00000000 10.47937009 -7.37145716 0.00000000 12.80440052 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s -0.0957 0.2537 0.0009 0.0063 0.0041 0.0023 0.0002 0.0153 0.0000 0.0000 2px 0.1757 -0.0081 0.0000 0.0000 -0.0214 0.7270 -0.0136 0.2387 0.0003 0.0002 2pz 0.1827 0.1050 0.0000 0.0000 0.0536 0.1300 0.0992 0.8946 -0.0007 -0.0003 3d0 1.0310 -0.0037 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0010 0.0036 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.9608 -0.0033 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.2269 -0.0279 0.0000 0.0000 0.0216 0.3382 0.0540 0.7026 0.0021 0.0002 3d2- 1.0263 0.0045 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 3d1- 0.9125 -0.0016 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 5.4213 0.3223 0.0009 0.0063 0.0580 1.1985 0.1399 1.8512 0.0016 0.0001 Total electronic charge= 9.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.85 0.00 - Input processing : 0.83 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.01 0.00 2) Wave function optimization : 36695.32 1.00 - transformation section : 35909.89 0.98 . AO=>MO integral transformation : 13218.22 0.36 . Fock-matrix generation : 13104.28 0.36 - CI optimization : 8.23 0.00 . construct Hdiag : 0.11 0.00 . construct Hsel : 0.42 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.01 0.00 . density matrix generation : 1.96 0.00 - orbital optimization : 776.92 0.02 3) Output section : 4.20 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 4.20 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 36700.37 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 82.00 32260.59 84.00 33047.44 15 JOBIPH 818.26 99.00 574.32 783.00 20673.48 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 3104.72 5130.00 119753.44 373.00 8707.22 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 317689.0081328144.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 323046.0081483816.89 1261.00 62722.86 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Wed Dec 18 21:20:29 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Wed Dec 18 21:20:29 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe92/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe92 Taches=automolcas CurrDir=/home/yannick/calculs/Fe92 WorkDir=/work1/yannick/Fe92/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe92/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: automolcas at Wed Dec 18 21:54:01 CET 2002 Input File: /home/yannick/calculs/Fe92/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link EXTRACT /work1/yannick/Fe92/molcas/Fe92.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link VBWFN /work1/yannick/Fe92/molcas/Fe92.VbWfn Making symbolic link TRAINT /work1/yannick/Fe92/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe92/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe92/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe92/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe92/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe92/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe92/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe92/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe92/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe92/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe92/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe92/molcas/Fe92.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe92/molcas/Fe92.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe92/molcas/Fe92.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe92/molcas/Fe92.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe92/molcas/Fe92.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe92/molcas/Fe92.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe92/molcas/Fe92.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe92/molcas/Fe92.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe92/molcas/Fe92.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe92/molcas/Fe92.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe92/molcas/Fe92.GV.off Making symbolic link GV1.off /work1/yannick/Fe92/molcas/Fe92.GV1.off Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: rasscf at Wed Dec 18 21:54:01 CET 2002 Input File: yannick.temp_interpret.14192 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Dec 18 2002 at 21:54:02 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Dec 18 16:20:42 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 2 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 4 Number of determinants 4 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 4 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 10 1 -301.24967442 0.00E+00 8 22 1 0.55E+00 -0.31E+00 2.72 0.00 SX NO 15.16 2 1 11 1 -301.77674577 -0.53E+00 8 22 1 0.71E+00 -0.45E+00 1.98 2.50 LS NO 7.44 WARNING: large rotation in molecular orbital 8 of symmetry 1 MO space 1 weight is 0.298798 WARNING: large rotation in molecular orbital 22 of symmetry 1 MO space 2 weight is 0.126506 3 1 12 1 -302.61258052 -0.84E+00 8 22 1 0.47E+00 -0.84E+00 1.13 1.35 QN YES 7.81 WARNING: large rotation in molecular orbital 8 of symmetry 1 MO space 1 weight is 0.441485 WARNING: large rotation in molecular orbital 22 of symmetry 1 MO space 2 weight is 0.304195 4 1 13 1 -301.29875556 0.13E+01 8 22 1 -0.85E+00 -0.75E+00 2.58 0.18 LS NO 7.66 ======================================================================================================================== !!! Warning: Divergence in the RASSCF energy !!! iteration 4 RASSCF energy -301.2987555571 energy difference 1.3138249678 ======================================================================================================================== !!! The program was enfoced to stop !!! ======================================================================================================================== ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -302.750634 conf/sym 111111 2222 Coeff Weight 1 uuuuuu 2uuu -0.08823 0.00778 2 uuuuuu u2uu -0.99512 0.99026 Natural orbitals and occupation numbers for root 1 sym 1: 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 sym 2: 1.000000 2.000000 1.000000 1.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.66 0.00 - Input processing : 0.65 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.01 0.00 2) Wave function optimization : 2748.76 1.00 - transformation section : 2726.06 0.99 . AO=>MO integral transformation : 950.98 0.35 . Fock-matrix generation : 957.67 0.35 - CI optimization : 0.57 0.00 . construct Hdiag : 0.00 0.00 . construct Hsel : 0.01 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.00 0.00 . density matrix generation : 0.13 0.00 - orbital optimization : 22.11 0.01 3) Output section : 3.00 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 3.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 2752.42 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 4.00 1573.69 6.00 2360.53 15 JOBIPH 818.24 16.00 426.25 77.00 1329.30 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 116.72 11.00 256.78 14.00 326.81 32 RELAX 0.44 1.00 0.43 2.00 0.87 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 22693.00 5809168.84 0.00 0.00 77 ONEINT 113.22 11.00 157.22 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 22779.00 5814578.47 99.00 4017.52 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Wed Dec 18 22:05:26 CET 2002 /rc= 99 --- --- Stop Module: automolcas at Wed Dec 18 22:05:26 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe92/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe92 Taches=automolcas CurrDir=/home/yannick/calculs/Fe92 WorkDir=/work1/yannick/Fe92/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe92/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: automolcas at Wed Dec 18 22:07:45 CET 2002 Input File: /home/yannick/calculs/Fe92/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link EXTRACT /work1/yannick/Fe92/molcas/Fe92.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link VBWFN /work1/yannick/Fe92/molcas/Fe92.VbWfn Making symbolic link TRAINT /work1/yannick/Fe92/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe92/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe92/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe92/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe92/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe92/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe92/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe92/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe92/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe92/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe92/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe92/molcas/Fe92.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe92/molcas/Fe92.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe92/molcas/Fe92.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe92/molcas/Fe92.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe92/molcas/Fe92.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe92/molcas/Fe92.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe92/molcas/Fe92.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe92/molcas/Fe92.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe92/molcas/Fe92.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe92/molcas/Fe92.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe92/molcas/Fe92.GV.off Making symbolic link GV1.off /work1/yannick/Fe92/molcas/Fe92.GV1.off Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: rasscf at Wed Dec 18 22:07:45 CET 2002 Input File: yannick.temp_interpret.27582 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Dec 18 2002 at 22:07:45 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Dec 18 16:20:42 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 2 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 4 Number of determinants 4 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 4 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 24 0 -302.62879841 0.00E+00 8 99 1 0.14E+00 0.33E-01 0.98 0.00 SX NO 14.88 2 1 8 0 -302.68455691 -0.56E-01 15 22 1 -0.35E-01 0.50E-01 0.98 1.32 QN YES 7.90 3 1 14 0 -302.70644137 -0.22E-01 15 22 1 -0.38E-01 0.43E-01 0.97 1.84 LS YES 7.75 4 1 12 0 -302.71232695 -0.59E-02 8 99 1 -0.78E-01 0.62E-01 0.98 0.99 QN YES 7.99 5 1 9 0 -302.73189965 -0.20E-01 8 99 1 -0.52E-01 0.93E-01 0.98 2.50 LS YES 7.62 6 1 9 0 -302.75534112 -0.23E-01 15 22 1 -0.43E-01 0.12E+00 0.97 2.34 LS YES 7.63 7 1 12 0 -302.76909779 -0.14E-01 8 109 1 0.53E-01 0.90E-01 0.98 1.04 QN YES 7.26 8 1 14 0 -302.79408045 -0.25E-01 3 96 1 -0.45E-01 0.12E+00 0.98 2.34 LS YES 6.79 9 1 14 0 -302.80894628 -0.15E-01 8 97 1 0.56E-01 0.61E-01 0.98 1.09 QN YES 7.03 10 1 11 0 -302.82788029 -0.19E-01 8 22 1 0.29E-01 0.50E-01 0.98 1.82 LS YES 7.03 11 1 9 0 -302.83342616 -0.55E-02 8 109 1 -0.48E-01 0.38E-01 0.98 1.07 QN YES 7.40 12 1 13 0 -302.84291377 -0.95E-02 1 60 2 -0.32E-01 0.57E-01 0.98 2.50 LS YES 7.76 13 1 9 0 -302.84483584 -0.19E-02 1 20 1 -0.40E-01 -0.79E-01 0.98 0.62 QN YES 7.64 14 1 14 0 -302.85494024 -0.10E-01 8 80 1 -0.36E-01 -0.54E-01 0.98 1.23 QN YES 7.50 15 1 8 0 -302.86803207 -0.13E-01 8 97 1 0.34E-01 0.37E-01 0.97 0.90 QN YES 7.61 16 1 8 0 -302.87327238 -0.52E-02 8 109 1 -0.24E-01 -0.42E-01 0.97 1.07 QN YES 7.66 17 1 8 0 -302.87841770 -0.51E-02 8 109 1 -0.13E-01 0.32E-01 0.96 1.30 QN YES 7.64 18 1 8 0 -302.88178181 -0.34E-02 8 99 1 -0.15E-01 0.28E-01 0.95 1.86 LS YES 7.56 19 1 8 0 -302.88300798 -0.12E-02 8 99 1 -0.19E-01 0.38E-01 0.95 1.22 QN YES 7.56 20 1 8 0 -302.88629726 -0.33E-02 8 109 1 0.17E-01 0.56E-01 0.94 2.50 LS YES 7.56 21 1 9 0 -302.88914800 -0.29E-02 8 109 1 0.15E-01 0.30E-01 0.93 1.54 LS YES 8.05 22 1 9 0 -302.88959276 -0.44E-03 3 96 1 -0.22E-01 0.45E-01 0.93 1.05 QN YES 7.82 23 1 9 0 -302.89422027 -0.46E-02 1 60 2 0.19E-01 0.54E-01 0.92 2.22 LS YES 7.83 24 1 10 0 -302.89609536 -0.19E-02 13 35 2 0.17E-01 0.42E-01 0.92 0.95 QN YES 7.89 25 1 9 0 -302.89997993 -0.39E-02 8 109 1 -0.14E-01 0.38E-01 0.91 1.92 LS YES 8.52 26 1 9 0 -302.90113602 -0.12E-02 1 20 1 0.20E-01 0.25E-01 0.91 1.00 QN YES 7.88 27 1 8 0 -302.90307785 -0.19E-02 1 60 2 -0.92E-02 0.26E-01 0.91 2.03 LS YES 7.48 28 1 8 0 -302.90374850 -0.67E-03 8 109 1 0.16E-01 -0.16E-01 0.91 0.99 QN YES 7.74 29 1 8 0 -302.90474158 -0.99E-03 8 109 1 0.90E-02 -0.21E-01 0.91 2.34 LS YES 8.14 30 1 8 0 -302.90523537 -0.49E-03 3 96 1 -0.10E-01 0.14E-01 0.92 1.02 QN YES 7.54 31 1 8 0 -302.90605809 -0.82E-03 8 99 1 0.65E-02 0.21E-01 0.92 2.50 LS YES 8.06 32 1 8 0 -302.90668195 -0.62E-03 8 109 1 -0.15E-01 0.34E-01 0.92 1.34 QN YES 7.40 33 1 8 0 -302.90766030 -0.98E-03 8 109 1 -0.73E-02 0.31E-01 0.92 1.90 LS YES 7.73 34 1 8 0 -302.90795025 -0.29E-03 3 96 1 0.12E-01 0.15E-01 0.93 1.01 QN YES 8.10 35 1 8 0 -302.90861777 -0.67E-03 8 99 1 -0.58E-02 0.13E-01 0.93 1.92 LS YES 7.56 36 1 8 0 -302.90881538 -0.20E-03 8 109 1 0.12E-01 0.15E-01 0.93 0.99 QN YES 8.13 37 1 8 0 -302.90913214 -0.32E-03 3 96 1 -0.43E-02 -0.73E-02 0.93 1.38 QN YES 7.67 38 1 7 0 -302.90930618 -0.17E-03 8 109 1 -0.30E-02 -0.51E-02 0.93 1.70 LS YES 8.23 39 1 7 0 -302.90934176 -0.36E-04 8 109 1 -0.75E-02 -0.85E-02 0.93 1.00 QN YES 7.97 40 1 7 0 -302.90943577 -0.94E-04 8 109 1 -0.39E-02 -0.10E-01 0.93 2.24 LS YES 8.15 41 1 7 0 -302.90947693 -0.41E-04 3 96 1 0.24E-02 0.74E-02 0.93 0.99 QN YES 7.71 42 1 7 0 -302.90955013 -0.73E-04 8 109 1 0.28E-02 0.64E-02 0.93 1.87 LS YES 7.40 43 1 7 0 -302.90957002 -0.20E-04 8 109 1 0.47E-02 -0.56E-02 0.93 1.00 QN YES 7.39 44 1 7 0 -302.90961517 -0.45E-04 8 109 1 0.17E-02 -0.84E-02 0.93 2.49 LS YES 6.98 45 1 7 0 -302.90964050 -0.25E-04 8 109 1 -0.27E-02 -0.16E-02 0.93 1.00 QN YES 6.96 46 1 7 0 -302.90966354 -0.23E-04 8 109 1 -0.17E-02 -0.25E-02 0.93 2.50 LS YES 7.60 47 1 7 0 -302.90968241 -0.19E-04 1 62 2 0.98E-03 -0.12E-02 0.93 1.50 LS YES 7.80 48 1 7 0 -302.90968478 -0.24E-05 3 96 1 0.17E-02 0.20E-02 0.93 1.00 QN YES 8.01 49 1 7 0 -302.90970337 -0.19E-04 3 96 1 0.12E-02 0.30E-02 0.93 2.50 LS YES 7.52 50 1 7 0 -302.90971545 -0.12E-04 8 109 1 0.12E-02 -0.26E-02 0.93 1.14 QN YES 7.69 51 1 7 0 -302.90972965 -0.14E-04 23 28 1 -0.65E-03 -0.30E-02 0.93 2.13 LS YES 7.37 52 1 7 0 -302.90973522 -0.56E-05 3 96 1 -0.12E-02 -0.83E-03 0.93 1.00 QN YES 7.06 53 1 6 0 -302.90974234 -0.71E-05 23 28 1 -0.57E-03 -0.12E-02 0.93 2.50 LS YES 7.12 54 1 6 0 -302.90974677 -0.44E-05 1 62 2 0.79E-03 -0.91E-03 0.93 1.09 QN YES 7.32 55 1 6 0 -302.90974999 -0.32E-05 1 62 2 0.49E-03 -0.14E-02 0.93 2.50 LS YES 7.47 56 1 6 0 -302.90975238 -0.24E-05 8 109 1 0.53E-03 -0.93E-03 0.93 1.32 QN YES 7.52 57 1 6 0 -302.90975439 -0.20E-05 8 109 1 0.31E-03 -0.10E-02 0.93 2.11 LS YES 7.49 58 1 6 0 -302.90975516 -0.77E-06 1 62 2 -0.56E-03 0.34E-03 0.93 1.00 QN YES 7.23 59 1 6 0 -302.90975629 -0.11E-05 3 96 1 -0.23E-03 0.52E-03 0.93 2.50 LS YES 6.95 60 1 6 0 -302.90975701 -0.72E-06 8 109 1 -0.41E-03 0.41E-03 0.93 1.12 QN YES 6.96 61 1 6 0 -302.90975747 -0.45E-06 1 62 2 0.19E-03 0.62E-03 0.93 2.50 LS YES 7.00 62 1 6 0 -302.90975776 -0.29E-06 8 109 1 0.40E-03 -0.21E-03 0.93 1.13 QN YES 6.69 63 1 5 0 -302.90975798 -0.22E-06 8 109 1 0.17E-03 -0.28E-03 0.93 2.29 LS YES 6.67 64 1 6 0 -302.90975808 -0.10E-06 1 62 2 -0.18E-03 -0.14E-03 0.93 1.00 QN YES 7.90 65 1 5 0 -302.90975820 -0.12E-06 8 109 1 -0.11E-03 -0.21E-03 0.93 2.50 LS YES 8.17 66 1 5 0 -302.90975828 -0.86E-07 8 109 1 -0.10E-03 -0.14E-03 0.93 1.30 QN YES 8.12 67 1 5 0 -302.90975836 -0.74E-07 1 62 2 0.88E-04 -0.21E-03 0.93 2.50 LS YES 7.98 68 1 5 0 -302.90975840 -0.46E-07 8 109 1 0.13E-03 -0.78E-04 0.93 1.09 QN YES 8.20 69 1 5 0 -302.90975846 -0.55E-07 8 109 1 0.79E-04 -0.12E-03 0.93 2.50 LS YES 7.62 70 1 5 0 -302.90975850 -0.37E-07 1 62 2 -0.11E-03 0.63E-04 0.93 1.18 QN YES 7.58 71 1 5 0 -302.90975853 -0.36E-07 1 62 2 -0.62E-04 0.94E-04 0.93 2.50 LS YES 7.73 Convergence after 71 iterations 72 1 5 0 -302.90975856 -0.30E-07 8 109 1 -0.92E-04 0.94E-04 0.93 2.50 LS YES 7.95 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -302.931855 conf/sym 111111 2222 Coeff Weight 1 uuuuuu 2uuu 0.71763 0.51499 4 uuuuuu uuu2 -0.69642 0.48501 printout of CI-coefficients larger than 0.05 for root 2 energy= -302.887662 conf/sym 111111 2222 Coeff Weight 1 uuuuuu 2uuu -0.69642 0.48501 4 uuuuuu uuu2 -0.71763 0.51499 Natural orbitals and occupation numbers for root 1 sym 1: 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 sym 2: 2.000000 1.000000 1.000000 1.000000 Natural orbitals and occupation numbers for root 2 sym 1: 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 1.000000 2.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 2 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 4 Number of determinants 4 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -302.90975856 RASSCF energy for state 2 -302.88766242 Super-CI energy -0.00000001 RASSCF energy change -0.00000003 Max change in MO coefficients -0.245E-03 Max non-diagonal density matrix element 0.939E-04 Maximum BLB matrix element -0.925E-04 (orbital pair 8, 109 in symmetry 1) Norm of electronic gradient 0.118E+00 Final state energy(ies): ------------------------ root number 1 E = -302.93185470 a.u. root number 2 E = -302.88766242 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6191 -4.6174 -3.0666 -3.0604 -3.0589 -3.0550 -1.7178 -1.5527 -1.1195 -0.9828 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0784 0.4228 0.0011 -0.0013 0.0050 -0.0005 0.0145 -0.0110 0.0297 0.0292 2 FE1 1s 0.1378 0.7430 0.0027 -0.0017 0.0118 -0.0007 0.0304 -0.0228 0.0629 0.0603 3 FE1 1s 0.0948 0.5099 -0.0002 -0.0045 0.0002 -0.0015 0.0210 -0.0180 0.0481 0.0579 4 FE1 1s 0.0055 0.0243 0.0037 0.0088 -0.0033 0.0051 -0.0644 0.0411 -0.0543 -0.0944 5 FE1 1s -0.0048 -0.0177 -0.0118 0.0105 0.0094 0.0005 0.0126 0.0081 0.0516 0.0025 6 FE1 1s -0.0001 0.0000 -0.0001 0.0016 0.0007 0.0005 0.0009 -0.0004 -0.0011 0.0083 7 FE1 2px -0.0002 -0.0008 -0.0046 -0.0293 0.1062 -0.0083 -0.0024 -0.0038 -0.0028 -0.0031 8 FE1 2px -0.0009 -0.0049 -0.0300 -0.1935 0.7019 -0.0552 -0.0169 -0.0266 -0.0199 -0.0220 9 FE1 2px -0.0008 -0.0047 -0.0168 -0.1060 0.3832 -0.0299 -0.0058 -0.0094 -0.0096 -0.0064 10 FE1 2px -0.0002 0.0001 -0.0007 -0.0012 0.0065 -0.0031 0.0092 0.0185 0.0123 0.0241 11 FE1 2px -0.0005 0.0001 0.0003 0.0005 0.0005 -0.0009 0.0021 -0.0018 0.0003 -0.0087 12 FE1 2pz -0.0001 -0.0002 0.0920 0.0565 0.0204 0.0101 -0.0041 0.0028 -0.0072 -0.0020 13 FE1 2pz -0.0004 -0.0012 0.6078 0.3736 0.1347 0.0667 -0.0285 0.0197 -0.0509 -0.0141 14 FE1 2pz 0.0000 -0.0001 0.3342 0.2059 0.0736 0.0368 -0.0112 0.0085 -0.0218 -0.0037 15 FE1 2pz 0.0010 -0.0044 0.0033 -0.0051 -0.0008 -0.0035 0.0189 -0.0190 0.0096 0.0025 16 FE1 2pz 0.0005 0.0036 0.0005 -0.0029 -0.0024 -0.0003 -0.0065 -0.0015 -0.0167 -0.0257 17 FE1 3d0 0.0003 0.0012 -0.0017 -0.0016 0.0021 -0.0004 -0.0021 0.0009 -0.0159 0.0140 18 FE1 3d0 -0.0003 0.0002 -0.0020 0.0027 0.0018 0.0013 -0.0021 0.0019 -0.0115 0.0066 19 FE1 3d0 0.0009 0.0033 0.0056 0.0025 -0.0005 0.0015 -0.0080 0.0008 0.0029 0.0097 20 FE1 3d1+ -0.0001 -0.0004 -0.0054 -0.0036 -0.0002 -0.0007 -0.0079 -0.0131 -0.0174 -0.0163 21 FE1 3d1+ -0.0001 -0.0001 -0.0029 -0.0019 0.0010 -0.0009 -0.0065 -0.0111 -0.0094 -0.0139 22 FE1 3d1+ 0.0010 -0.0003 0.0018 -0.0003 0.0003 0.0021 -0.0002 0.0000 -0.0080 -0.0103 23 FE1 3d2+ 0.0001 0.0005 0.0014 0.0023 -0.0058 0.0005 0.0048 0.0079 0.0078 0.0142 24 FE1 3d2+ -0.0005 -0.0012 0.0008 0.0015 -0.0033 0.0005 0.0024 0.0057 0.0009 0.0072 25 FE1 3d2+ 0.0015 -0.0001 0.0001 -0.0017 0.0018 0.0003 -0.0041 0.0028 0.0074 0.0124 26 FE1 4f0 0.0000 -0.0001 -0.0001 -0.0003 0.0001 -0.0001 -0.0004 0.0002 -0.0001 -0.0011 27 FE1 4f1+ 0.0000 -0.0001 -0.0002 -0.0002 0.0002 0.0000 0.0003 0.0005 0.0007 -0.0001 28 FE1 4f2+ 0.0000 0.0002 -0.0005 -0.0002 -0.0006 0.0000 -0.0003 -0.0007 -0.0004 -0.0004 29 FE1 4f3+ 0.0000 -0.0001 -0.0002 0.0001 -0.0008 0.0000 -0.0004 0.0003 -0.0003 -0.0010 30 FE2 1s 0.4248 -0.0790 0.0030 -0.0035 -0.0007 0.0013 0.0145 -0.0109 0.0283 -0.0334 31 FE2 1s 0.7513 -0.1398 0.0062 -0.0082 -0.0017 0.0027 0.0309 -0.0226 0.0604 -0.0695 32 FE2 1s 0.5031 -0.0932 0.0031 0.0000 0.0001 0.0012 0.0193 -0.0178 0.0446 -0.0642 33 FE2 1s 0.0231 -0.0063 -0.0080 0.0011 -0.0002 -0.0031 -0.0548 0.0384 -0.0429 0.0985 34 FE2 1s -0.0051 0.0120 0.0117 -0.0113 -0.0079 -0.0009 0.0003 -0.0120 -0.0201 -0.0081 35 FE2 1s 0.0011 0.0004 0.0007 -0.0023 -0.0010 -0.0006 -0.0003 -0.0010 -0.0048 -0.0039 36 FE2 2px -0.0004 0.0001 0.0105 -0.0353 -0.0011 0.1047 -0.0025 -0.0039 -0.0028 0.0036 37 FE2 2px -0.0025 0.0005 0.0693 -0.2341 -0.0076 0.6945 -0.0170 -0.0270 -0.0194 0.0255 38 FE2 2px -0.0023 0.0004 0.0373 -0.1252 -0.0043 0.3701 -0.0053 -0.0091 -0.0096 0.0104 39 FE2 2px -0.0004 0.0000 0.0013 -0.0036 -0.0005 0.0132 0.0032 0.0191 0.0086 -0.0267 40 FE2 2px 0.0001 -0.0001 0.0004 -0.0007 -0.0002 0.0007 -0.0008 -0.0015 0.0052 -0.0086 41 FE2 2pz 0.0007 -0.0001 -0.0596 0.0835 0.0232 0.0345 0.0043 -0.0029 0.0072 -0.0021 42 FE2 2pz 0.0043 -0.0006 -0.3952 0.5537 0.1538 0.2286 0.0295 -0.0201 0.0507 -0.0146 43 FE2 2pz 0.0027 -0.0006 -0.2131 0.2980 0.0827 0.1225 0.0109 -0.0080 0.0204 -0.0010 44 FE2 2pz 0.0044 -0.0033 -0.0084 0.0016 0.0004 -0.0002 -0.0124 0.0148 -0.0114 -0.0046 45 FE2 2pz -0.0002 0.0029 0.0036 -0.0044 -0.0024 -0.0010 0.0013 -0.0025 0.0026 -0.0275 46 FE2 3d0 0.0001 0.0001 -0.0028 0.0026 0.0008 0.0022 -0.0037 0.0045 -0.0886 -0.1327 47 FE2 3d0 0.0014 -0.0005 -0.0030 -0.0014 -0.0004 0.0007 -0.0031 0.0028 -0.0359 -0.0441 48 FE2 3d0 -0.0043 -0.0013 -0.0031 0.0026 0.0012 -0.0045 0.0045 -0.0019 0.0188 -0.0454 49 FE2 3d1+ -0.0009 0.0001 0.0015 -0.0026 -0.0005 0.0018 0.0073 0.0148 0.0309 0.0040 50 FE2 3d1+ -0.0002 0.0000 0.0010 -0.0018 -0.0001 0.0015 0.0064 0.0124 0.0145 -0.0054 51 FE2 3d1+ 0.0007 -0.0002 0.0006 -0.0005 -0.0002 0.0023 -0.0050 0.0016 -0.0017 -0.0009 52 FE2 3d2+ -0.0005 0.0001 0.0001 0.0001 -0.0001 -0.0019 0.0037 0.0070 -0.0128 -0.0447 53 FE2 3d2+ -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0008 0.0026 0.0061 -0.0040 -0.0196 54 FE2 3d2+ 0.0000 0.0002 -0.0002 -0.0011 0.0007 0.0023 -0.0013 0.0019 0.0094 -0.0021 55 FE2 4f0 0.0001 0.0000 -0.0045 0.0060 0.0017 0.0029 0.0006 -0.0004 0.0001 -0.0015 56 FE2 4f1+ 0.0000 0.0000 -0.0003 0.0012 0.0000 -0.0041 0.0003 0.0006 0.0009 0.0003 57 FE2 4f2+ -0.0001 0.0000 -0.0011 0.0037 0.0001 -0.0108 0.0006 0.0010 0.0005 -0.0008 58 FE2 4f3+ 0.0000 0.0000 0.0048 -0.0066 -0.0019 -0.0034 -0.0006 0.0005 -0.0005 0.0012 59 H1 1s 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.0036 0.1128 0.0307 -0.0024 60 H1 1s -0.0014 -0.0005 -0.0003 -0.0005 0.0000 -0.0016 0.0059 0.0095 0.0111 -0.0058 61 H23 1s 0.0003 0.0001 -0.0002 -0.0003 -0.0003 0.0001 -0.1504 -0.0131 0.2828 -0.0139 62 H23 1s -0.0015 -0.0008 -0.0012 -0.0022 -0.0003 0.0011 0.0182 -0.0026 0.0277 0.0131 63 O1 1s -0.0010 -0.0004 0.0033 0.0009 -0.0030 -0.0048 0.0169 -0.4377 -0.0179 -0.0003 64 O1 1s -0.0012 -0.0002 -0.0032 -0.0024 0.0034 0.0001 -0.0181 0.5169 0.0172 -0.0031 65 O1 2px -0.0006 -0.0004 0.0033 0.0009 -0.0027 -0.0035 0.0030 0.0324 0.0631 -0.0055 66 O1 2px 0.0002 0.0001 0.0034 0.0024 -0.0022 0.0001 0.0007 0.0084 0.0484 -0.0071 67 O1 2px 0.0019 0.0015 -0.0007 0.0025 -0.0012 -0.0005 -0.0112 0.0215 -0.0069 0.0019 68 O1 2pz -0.0005 0.0007 -0.0007 -0.0023 0.0021 -0.0043 0.0003 0.0020 0.0003 -0.0360 69 O1 2pz 0.0008 -0.0004 -0.0014 -0.0023 0.0026 -0.0011 -0.0007 0.0028 0.0001 -0.0272 70 O1 2pz 0.0008 0.0024 0.0037 -0.0011 -0.0028 0.0027 -0.0021 -0.0025 -0.0053 0.0241 71 O1 3d0 0.0001 0.0001 0.0003 -0.0003 0.0005 0.0003 0.0004 -0.0060 -0.0008 0.0001 72 O1 3d1+ 0.0002 -0.0003 0.0006 0.0012 -0.0009 0.0013 0.0000 -0.0001 0.0000 0.0016 73 O1 3d2+ 0.0002 0.0002 -0.0011 -0.0002 0.0006 0.0004 -0.0008 0.0171 0.0012 -0.0003 74 O23 1s -0.0018 -0.0005 0.0081 -0.0055 0.0021 0.0023 0.6538 0.0350 0.0504 0.0021 75 O23 1s -0.0022 -0.0006 -0.0061 -0.0010 -0.0046 -0.0009 -0.7361 -0.0477 -0.0770 0.0079 76 O23 2px 0.0007 0.0003 -0.0040 0.0015 -0.0008 -0.0002 0.0237 0.0119 -0.3431 0.0451 77 O23 2px -0.0004 -0.0001 -0.0035 -0.0022 -0.0002 0.0020 0.0068 0.0030 -0.2700 0.0387 78 O23 2px 0.0003 -0.0018 0.0007 -0.0020 0.0002 0.0000 0.0258 0.0018 -0.0322 0.0297 79 O23 2py 0.0011 0.0007 -0.0067 0.0037 -0.0024 -0.0019 0.0394 0.0137 -0.6447 0.0158 80 O23 2py -0.0002 0.0002 -0.0052 -0.0007 -0.0041 -0.0007 0.0073 0.0049 -0.5115 0.0219 81 O23 2py -0.0038 -0.0029 0.0006 -0.0015 -0.0001 -0.0002 0.0514 -0.0033 -0.0604 0.0084 82 O23 2pz -0.0011 0.0009 0.0004 -0.0057 -0.0044 0.0017 -0.0001 -0.0007 -0.0190 -0.8187 83 O23 2pz 0.0012 -0.0012 -0.0018 -0.0020 -0.0034 0.0005 0.0028 0.0003 -0.0148 -0.6116 84 O23 2pz 0.0042 0.0040 0.0086 -0.0031 -0.0014 -0.0006 -0.0068 -0.0045 -0.0268 0.0320 85 O23 3d2- 0.0004 0.0003 -0.0020 0.0002 -0.0002 0.0004 -0.0230 -0.0008 0.0166 -0.0004 86 O23 3d1- -0.0004 0.0007 -0.0005 -0.0018 -0.0022 0.0007 -0.0003 -0.0001 0.0018 -0.0025 87 O23 3d0 0.0002 0.0001 0.0008 0.0001 -0.0005 -0.0005 0.0074 0.0005 -0.0145 0.0025 88 O23 3d1+ -0.0002 0.0004 -0.0004 -0.0011 -0.0005 -0.0005 0.0000 0.0000 0.0011 -0.0018 89 O23 3d2+ -0.0002 -0.0002 0.0011 -0.0008 0.0011 0.0008 0.0155 0.0014 -0.0080 0.0004 90 N12 1s 0.0003 0.0014 0.0012 0.0006 0.0014 0.0001 -0.0011 0.0009 -0.0049 -0.0159 91 N12 2px 0.0000 0.0001 -0.0010 -0.0005 -0.0008 0.0000 0.0016 -0.0012 0.0110 0.0387 92 N12 2px -0.0002 -0.0002 -0.0012 0.0001 -0.0027 -0.0008 -0.0013 -0.0073 0.0068 0.0357 93 N12 2py 0.0000 0.0003 -0.0018 -0.0008 -0.0017 -0.0001 0.0018 -0.0030 0.0186 0.0648 94 N12 2py 0.0009 -0.0002 -0.0008 -0.0013 -0.0016 0.0004 -0.0024 -0.0019 0.0145 0.0612 95 N12 2pz 0.0000 0.0002 -0.0013 -0.0006 -0.0014 -0.0001 0.0017 -0.0027 0.0155 0.0545 96 N12 2pz -0.0005 -0.0009 -0.0036 -0.0018 -0.0020 -0.0006 0.0024 -0.0006 0.0118 0.0575 97 N3 1s 0.0001 0.0006 0.0004 0.0005 -0.0007 0.0002 -0.0001 0.0005 -0.0008 -0.0021 98 N3 2px 0.0000 -0.0001 0.0007 0.0007 -0.0008 0.0001 -0.0006 0.0005 -0.0018 -0.0066 99 N3 2px -0.0003 -0.0015 -0.0016 -0.0009 0.0006 -0.0004 0.0006 -0.0008 0.0017 0.0005 100 N3 2pz 0.0000 0.0002 -0.0005 -0.0005 0.0006 -0.0001 0.0010 -0.0006 0.0024 0.0105 101 N3 2pz -0.0003 -0.0016 -0.0015 -0.0018 0.0019 -0.0001 0.0026 -0.0003 -0.0001 0.0120 102 N45 1s 0.0016 -0.0004 0.0009 -0.0018 -0.0004 0.0007 -0.0013 0.0009 -0.0041 0.0165 103 N45 2px 0.0001 0.0000 -0.0009 0.0014 0.0003 -0.0003 0.0016 -0.0014 0.0091 -0.0398 104 N45 2px -0.0017 0.0001 -0.0019 0.0037 0.0001 -0.0027 -0.0013 -0.0071 0.0050 -0.0312 105 N45 2py 0.0001 0.0000 -0.0016 0.0026 0.0005 -0.0009 0.0021 -0.0031 0.0160 -0.0639 106 N45 2py -0.0025 0.0002 -0.0028 0.0036 0.0014 -0.0008 0.0018 -0.0024 0.0164 -0.0643 107 N45 2pz 0.0001 0.0000 0.0012 -0.0021 -0.0004 0.0009 -0.0022 0.0029 -0.0122 0.0572 108 N45 2pz -0.0018 0.0005 0.0016 -0.0012 -0.0004 -0.0021 0.0036 -0.0027 -0.0060 0.0389 109 N6 1s 0.0007 -0.0002 0.0003 -0.0003 -0.0002 -0.0014 -0.0003 0.0007 -0.0021 0.0100 110 N6 2px 0.0000 0.0000 0.0006 -0.0005 -0.0003 -0.0025 -0.0014 0.0015 -0.0094 0.0474 111 N6 2px 0.0011 -0.0001 0.0009 -0.0008 -0.0004 -0.0019 -0.0023 -0.0003 -0.0099 0.0497 112 N6 2pz 0.0000 0.0000 0.0004 -0.0003 -0.0002 -0.0018 -0.0014 0.0010 -0.0067 0.0363 113 N6 2pz -0.0004 0.0002 0.0008 -0.0002 -0.0002 -0.0018 -0.0012 -0.0007 -0.0052 0.0306 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9412 -0.8642 -0.8560 -0.8342 -0.8198 -0.7849 -0.7635 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1.0000 1.0000 1 FE1 1s -0.0187 -0.0068 0.0059 0.0253 -0.0300 0.0007 0.0029 -0.0026 0.0183 0.0009 2 FE1 1s -0.0388 -0.0140 0.0114 0.0532 -0.0538 0.0011 0.0057 -0.0034 0.0321 0.0001 3 FE1 1s -0.0375 -0.0146 0.0149 0.0484 -0.0931 0.0017 0.0094 -0.0123 0.0562 0.0105 4 FE1 1s 0.0666 0.0111 -0.0088 0.0297 0.0482 0.0833 -0.1387 0.0223 -0.0103 -0.0507 5 FE1 1s -0.0296 0.1506 -0.1171 -0.2593 -0.1180 -0.2843 0.2871 0.0385 -0.0867 -0.0264 6 FE1 1s 0.0018 -0.0015 -0.0139 0.0535 0.0147 0.0034 -0.0376 -0.0109 0.0560 -0.0041 7 FE1 2px -0.0060 0.0000 -0.0006 0.0062 -0.0033 -0.0010 0.0029 -0.0021 -0.0064 -0.0002 8 FE1 2px -0.0423 -0.0003 -0.0044 0.0439 -0.0238 -0.0068 0.0209 -0.0157 -0.0459 -0.0018 9 FE1 2px -0.0194 -0.0005 -0.0003 0.0254 -0.0219 0.0058 0.0039 0.0141 -0.0419 0.0003 10 FE1 2px 0.0328 -0.0086 0.0118 -0.0545 0.0125 -0.0167 -0.0780 0.0242 0.0679 0.0062 11 FE1 2px 0.0154 0.0064 -0.0026 -0.0676 0.1087 0.0143 0.0678 -0.0764 0.1816 0.0031 12 FE1 2pz 0.0038 -0.0014 0.0008 0.0027 -0.0065 0.0025 -0.0040 0.0025 0.0034 -0.0006 13 FE1 2pz 0.0272 -0.0099 0.0055 0.0191 -0.0463 0.0179 -0.0288 0.0182 0.0240 -0.0043 14 FE1 2pz 0.0104 -0.0089 0.0020 0.0309 -0.0476 0.0192 -0.0336 -0.0036 0.0334 -0.0027 15 FE1 2pz -0.0267 0.0292 0.0078 -0.2015 0.1313 -0.1089 0.2152 -0.0462 -0.1412 0.0520 16 FE1 2pz 0.0116 -0.0117 0.0297 -0.0656 0.1151 0.0138 0.0354 0.0306 -0.1648 0.0099 17 FE1 3d0 0.0123 -0.0099 0.0132 0.0014 -0.0026 -0.0116 0.0242 0.0842 0.0054 -0.6202 18 FE1 3d0 0.0112 -0.0036 0.0021 0.0082 0.0069 -0.0058 0.0053 0.0229 0.0121 -0.2150 19 FE1 3d0 0.0120 -0.0545 0.0154 0.1956 0.0335 0.0946 -0.1574 0.0323 0.0225 -0.0291 20 FE1 3d1+ -0.0448 0.0066 -0.0009 0.0103 0.0209 -0.0183 0.0378 0.6562 0.1404 -0.3437 21 FE1 3d1+ -0.0238 0.0043 -0.0027 -0.0009 0.0278 -0.0145 0.0330 0.2000 0.0844 -0.1138 22 FE1 3d1+ -0.0044 0.0160 -0.0107 -0.0373 0.0831 0.0268 0.1066 -0.1372 0.1965 -0.0025 23 FE1 3d2+ 0.0169 -0.0087 0.0042 -0.0145 -0.0117 0.0189 -0.0365 -0.5668 -0.0989 -0.4905 24 FE1 3d2+ 0.0062 -0.0074 0.0047 -0.0023 -0.0195 0.0124 -0.0326 -0.1704 -0.0674 -0.1641 25 FE1 3d2+ 0.0105 -0.0124 -0.0003 0.0164 -0.0285 0.1013 0.0120 0.0469 -0.0261 -0.0036 26 FE1 4f0 -0.0002 0.0005 -0.0008 -0.0002 0.0000 0.0005 -0.0010 0.0009 0.0015 -0.0001 27 FE1 4f1+ 0.0014 0.0000 -0.0004 0.0003 -0.0004 0.0001 0.0001 -0.0004 -0.0002 0.0013 28 FE1 4f2+ -0.0009 0.0004 0.0000 0.0007 0.0000 -0.0004 0.0008 -0.0016 -0.0012 0.0009 29 FE1 4f3+ 0.0000 0.0002 -0.0002 0.0001 -0.0003 0.0004 -0.0008 0.0014 0.0006 0.0011 30 FE2 1s -0.0176 0.0094 0.0106 -0.0332 -0.0231 0.0060 -0.0001 -0.0010 0.0020 0.0008 31 FE2 1s -0.0365 0.0187 0.0223 -0.0667 -0.0409 0.0116 -0.0012 -0.0019 0.0010 0.0028 32 FE2 1s -0.0352 0.0230 0.0186 -0.0756 -0.0728 0.0179 -0.0003 -0.0024 0.0166 -0.0043 33 FE2 1s 0.0501 -0.0172 0.0086 -0.0427 -0.0169 -0.0965 0.1630 -0.0087 -0.0513 0.0233 34 FE2 1s 0.0111 -0.1665 0.1183 0.2805 0.1652 0.2914 -0.3048 0.0080 0.0096 0.0309 35 FE2 1s 0.0011 0.0048 0.0045 -0.0491 0.0219 -0.0091 0.0398 0.0116 -0.0686 0.0056 36 FE2 2px -0.0054 -0.0001 0.0027 -0.0035 0.0025 0.0097 -0.0014 0.0002 0.0000 0.0002 37 FE2 2px -0.0381 -0.0010 0.0194 -0.0249 0.0180 0.0691 -0.0104 0.0011 0.0001 0.0013 38 FE2 2px -0.0154 0.0007 0.0096 -0.0044 0.0096 0.0570 0.0098 0.0019 -0.0042 0.0007 39 FE2 2px 0.0325 0.0262 -0.0169 0.0172 -0.0151 -0.0849 0.0598 -0.0469 0.0384 -0.0031 40 FE2 2px 0.0094 0.0066 0.0025 0.0037 -0.0438 -0.2247 -0.1143 0.0066 -0.0308 -0.0005 41 FE2 2pz -0.0034 0.0005 -0.0001 0.0053 0.0067 0.0014 -0.0051 -0.0004 0.0001 0.0009 42 FE2 2pz -0.0243 0.0040 -0.0007 0.0375 0.0476 0.0102 -0.0366 -0.0027 0.0010 0.0067 43 FE2 2pz -0.0076 -0.0045 -0.0029 0.0491 0.0468 0.0075 -0.0371 -0.0018 0.0057 0.0007 44 FE2 2pz 0.0162 -0.0105 0.0555 -0.2346 -0.1055 -0.0716 0.2288 -0.0085 -0.0821 0.0320 45 FE2 2pz -0.0093 -0.0028 0.0339 -0.1109 -0.0635 0.0244 0.0530 -0.0012 -0.0380 0.0160 46 FE2 3d0 0.1754 -0.3019 0.7330 0.0949 0.0513 -0.0797 0.1221 -0.0092 -0.0081 0.0440 47 FE2 3d0 0.0672 -0.1121 0.2679 0.0243 0.0227 -0.0338 0.0566 -0.0027 -0.0144 0.0217 48 FE2 3d0 0.0005 0.0129 0.0380 -0.1746 -0.0004 -0.1086 0.1197 -0.0041 -0.0716 0.0074 49 FE2 3d1+ 0.1516 0.4342 0.1308 0.1400 -0.0158 0.0453 0.1010 -0.0045 0.0087 -0.0024 50 FE2 3d1+ 0.0655 0.1540 0.0388 0.0629 0.0000 0.0640 0.0762 -0.0063 0.0064 -0.0006 51 FE2 3d1+ 0.0119 0.0187 0.0017 -0.0052 0.0392 0.1656 0.1438 -0.0558 0.0757 0.0020 52 FE2 3d2+ -0.1204 -0.6181 -0.2105 -0.1303 0.0170 0.0251 0.0009 0.0018 -0.0059 0.0035 53 FE2 3d2+ -0.0375 -0.2238 -0.0774 -0.0418 0.0098 0.0463 0.0333 -0.0050 0.0049 0.0011 54 FE2 3d2+ 0.0088 -0.0289 -0.0138 0.0444 -0.0221 0.0708 0.0085 0.0556 -0.1034 -0.0057 55 FE2 4f0 0.0005 -0.0004 0.0019 0.0008 0.0009 0.0011 -0.0004 0.0001 0.0000 -0.0005 56 FE2 4f1+ 0.0015 0.0009 -0.0011 0.0002 -0.0001 -0.0005 -0.0005 0.0001 0.0000 0.0001 57 FE2 4f2+ 0.0009 -0.0020 -0.0015 0.0008 0.0001 -0.0013 0.0002 0.0001 0.0002 0.0000 58 FE2 4f3+ 0.0004 0.0007 0.0003 -0.0003 -0.0008 -0.0005 0.0012 -0.0001 0.0000 0.0001 59 H1 1s -0.2074 0.0314 0.0741 0.0210 0.0247 0.0019 0.0082 -0.0163 -0.0121 -0.0032 60 H1 1s -0.0758 0.0225 0.0234 -0.0052 0.0684 -0.0801 -0.0133 -0.0433 0.0454 0.0032 61 H23 1s 0.0583 -0.0452 0.0235 0.0001 0.0204 -0.0115 0.0051 0.0272 -0.0060 -0.0211 62 H23 1s 0.0064 -0.0183 -0.0034 0.0297 0.0484 0.0594 0.0144 0.0618 -0.1160 -0.0073 63 O1 1s -0.0480 0.0140 0.0197 0.0053 0.0312 -0.0176 -0.0018 -0.0373 -0.0025 -0.0014 64 O1 1s 0.0755 -0.0181 -0.0569 -0.0304 -0.0195 -0.0371 -0.0206 0.0512 0.0651 0.0089 65 O1 2px -0.4502 0.0673 0.1481 0.0383 0.0642 -0.0073 0.0077 -0.0434 -0.0182 -0.0051 66 O1 2px -0.3706 0.0500 0.1423 0.0356 0.0256 0.0246 0.0138 -0.0539 -0.0383 -0.0121 67 O1 2px -0.0658 -0.0021 0.0364 0.0291 -0.0511 0.0980 0.0248 0.0141 -0.0752 -0.0089 68 O1 2pz 0.0281 0.0478 0.1137 -0.2595 0.0659 0.2046 -0.4424 0.0697 0.0221 -0.0117 69 O1 2pz 0.0226 0.0433 0.0882 -0.2194 0.0642 0.1836 -0.3388 0.0708 0.0384 -0.0093 70 O1 2pz 0.0097 -0.0582 0.0305 0.2354 -0.0205 0.0468 -0.3423 0.0669 -0.0346 -0.0138 71 O1 3d0 0.0094 -0.0024 -0.0048 -0.0016 -0.0003 -0.0007 -0.0011 0.0009 0.0013 -0.0002 72 O1 3d1+ 0.0003 -0.0005 -0.0009 0.0031 -0.0018 -0.0020 -0.0026 0.0018 -0.0020 -0.0006 73 O1 3d2+ -0.0123 0.0015 0.0051 0.0013 0.0009 -0.0005 0.0010 -0.0012 0.0001 -0.0004 74 O23 1s 0.0431 -0.0231 -0.0037 0.0089 0.0399 0.0078 0.0018 0.0601 -0.0376 -0.0094 75 O23 1s -0.0773 0.0627 -0.0112 0.0066 -0.0635 0.0503 0.0043 -0.1014 0.0207 0.0363 76 O23 2px -0.0363 0.1012 0.0052 -0.0054 -0.0283 -0.0276 0.0017 -0.0052 -0.0981 -0.0554 77 O23 2px -0.0412 0.0781 -0.0070 0.0077 -0.0087 0.0073 0.0052 -0.0092 -0.1008 -0.0364 78 O23 2px -0.0353 -0.0100 -0.0267 0.0844 -0.0444 0.2378 0.0531 0.0722 -0.1843 -0.0038 79 O23 2py -0.1445 0.0501 -0.0412 -0.0074 -0.0557 0.0319 -0.0110 -0.0524 0.0491 0.0722 80 O23 2py -0.1247 0.0586 -0.0491 -0.0005 -0.0177 0.0353 -0.0018 -0.0576 0.0049 0.0728 81 O23 2py -0.0342 0.0281 -0.0249 -0.0134 0.0556 -0.0345 0.0032 -0.0713 0.0683 0.0147 82 O23 2pz -0.0200 0.0649 -0.1728 0.2470 -0.0098 0.0552 -0.0788 -0.0640 0.0555 -0.0542 83 O23 2pz -0.0182 0.0497 -0.1383 0.1872 -0.0228 0.0195 -0.0699 -0.0569 0.0185 -0.0421 84 O23 2pz 0.0145 -0.1323 0.0245 0.4498 0.1345 0.3596 -0.2955 -0.0677 0.3419 -0.0058 85 O23 3d2- 0.0072 -0.0020 0.0042 0.0003 -0.0001 -0.0012 0.0011 0.0040 0.0006 -0.0013 86 O23 3d1- 0.0010 0.0020 0.0022 -0.0029 -0.0012 -0.0033 -0.0003 0.0033 -0.0041 0.0001 87 O23 3d0 -0.0046 0.0057 -0.0036 0.0004 0.0006 0.0016 -0.0008 -0.0002 -0.0008 0.0034 88 O23 3d1+ -0.0004 -0.0033 -0.0001 -0.0036 0.0005 0.0004 0.0008 0.0023 -0.0010 0.0027 89 O23 3d2+ 0.0009 0.0059 -0.0019 0.0010 -0.0002 -0.0003 -0.0003 -0.0023 0.0013 0.0046 90 N12 1s 0.0061 0.0158 -0.0077 -0.0604 0.1003 -0.0313 0.0492 -0.0122 0.0055 0.0013 91 N12 2px -0.0129 -0.0398 0.0200 0.1478 -0.2410 0.0802 -0.1241 0.0383 -0.0152 -0.0080 92 N12 2px -0.0202 -0.0514 0.0239 0.1985 -0.2642 0.0733 -0.1579 0.1018 -0.1252 -0.0034 93 N12 2py -0.0243 -0.0693 0.0328 0.2640 -0.4224 0.1368 -0.2092 0.0698 -0.0372 0.0017 94 N12 2py -0.0146 -0.0773 0.0369 0.2698 -0.3623 0.1635 -0.2125 0.0968 -0.0320 -0.0165 95 N12 2pz -0.0205 -0.0567 0.0271 0.2144 -0.3417 0.1098 -0.1664 0.0551 -0.0313 -0.0137 96 N12 2pz -0.0205 -0.0584 0.0285 0.2325 -0.4102 0.1197 -0.2137 0.0825 0.0075 0.0057 97 N3 1s 0.0009 0.0004 -0.0008 -0.0013 0.0029 -0.0001 -0.0008 0.0290 -0.1061 -0.0004 98 N3 2px 0.0019 0.0024 -0.0029 -0.0068 0.0107 -0.0007 0.0016 0.0728 -0.2855 -0.0023 99 N3 2px -0.0066 0.0017 -0.0036 0.0046 -0.0515 0.0076 -0.0050 0.0930 -0.2121 0.0000 100 N3 2pz -0.0021 -0.0020 0.0047 0.0036 -0.0057 -0.0033 0.0033 -0.1728 0.5657 0.0013 101 N3 2pz -0.0028 -0.0016 0.0040 0.0010 -0.0180 0.0104 0.0128 -0.1973 0.5161 0.0041 102 N45 1s 0.0059 -0.0091 -0.0096 0.0666 0.0601 -0.0647 -0.0751 0.0007 0.0002 -0.0007 103 N45 2px -0.0158 0.0125 0.0167 -0.1642 -0.1447 0.1577 0.1870 -0.0017 -0.0038 0.0014 104 N45 2px -0.0160 0.0316 0.0306 -0.1708 -0.0977 0.2724 0.2431 -0.0205 0.0188 0.0008 105 N45 2py -0.0224 0.0460 0.0391 -0.2792 -0.2457 0.2856 0.3208 -0.0005 -0.0071 0.0022 106 N45 2py -0.0181 0.0246 0.0330 -0.2494 -0.2043 0.2399 0.2918 0.0156 -0.0456 -0.0019 107 N45 2pz 0.0183 -0.0220 -0.0429 0.2292 0.1984 -0.2386 -0.2647 0.0009 0.0054 -0.0028 108 N45 2pz 0.0224 -0.0577 -0.0169 0.2821 0.2657 -0.2680 -0.3524 0.0092 -0.0048 -0.0054 109 N6 1s 0.0042 -0.0086 -0.0052 0.0385 0.0441 0.0735 0.0139 -0.0011 0.0015 -0.0009 110 N6 2px 0.0195 -0.0405 -0.0203 0.1882 0.2113 0.3682 0.0697 -0.0029 0.0033 -0.0042 111 N6 2px 0.0109 -0.0454 -0.0223 0.1813 0.1927 0.4357 0.0920 -0.0010 0.0064 -0.0042 112 N6 2pz 0.0109 -0.0316 -0.0230 0.1302 0.1495 0.2692 0.0514 -0.0007 0.0008 -0.0032 113 N6 2pz 0.0140 -0.0336 -0.0092 0.1525 0.1880 0.3001 0.0537 -0.0101 0.0142 -0.0031 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1877 -0.1773 -0.1610 -0.1490 -0.1208 -0.1079 -0.1029 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0019 0.0031 0.0342 -0.0072 0.0133 -0.0013 0.0006 -0.0222 0.0015 -0.0212 2 FE1 1s 0.0037 0.0055 0.0774 -0.0138 0.0304 -0.0016 0.0015 -0.0443 0.0010 -0.0468 3 FE1 1s 0.0064 0.0107 0.0690 -0.0255 0.0253 -0.0066 0.0011 -0.0683 0.0128 -0.0481 4 FE1 1s -0.0463 0.0059 -0.2985 0.1008 -0.1757 -0.0190 0.0452 0.5788 -0.0860 0.1957 5 FE1 1s 0.0322 -0.0828 -0.2646 -2.6202 0.5115 0.0832 -0.4429 -0.0478 3.1857 1.0435 6 FE1 1s -0.0007 -0.0002 -0.1208 0.2457 -0.3667 0.0858 0.2414 -1.5011 3.2452 -1.1389 7 FE1 2px 0.0008 -0.0024 -0.0046 0.0012 0.0014 -0.0015 -0.0016 0.0023 -0.0005 -0.0004 8 FE1 2px 0.0058 -0.0171 -0.0338 0.0086 0.0105 -0.0112 -0.0117 0.0170 -0.0038 -0.0028 9 FE1 2px 0.0004 -0.0057 -0.0080 0.0054 -0.0100 0.0040 -0.0088 0.0181 -0.0025 -0.0020 10 FE1 2px -0.0289 0.0164 0.0988 -0.0154 0.1996 -0.1861 0.1477 -0.3116 -0.0666 0.1800 11 FE1 2px -0.0017 0.0264 0.2807 -0.2291 -0.5627 0.2126 1.7067 0.5559 0.3355 -0.0543 12 FE1 2pz 0.0010 0.0005 -0.0022 -0.0031 0.0019 0.0038 0.0000 -0.0009 0.0030 0.0012 13 FE1 2pz 0.0076 0.0037 -0.0156 -0.0226 0.0136 0.0278 -0.0004 -0.0064 0.0219 0.0086 14 FE1 2pz -0.0019 0.0039 -0.0357 0.0039 -0.0133 -0.0029 -0.0008 0.0070 0.0098 0.0277 15 FE1 2pz 0.0093 -0.0135 0.2566 -0.0985 0.1680 0.1326 0.0083 -0.1825 -0.0850 -0.2096 16 FE1 2pz -0.0067 -0.0033 0.0540 1.3377 -0.6110 -0.9900 0.0932 0.5815 -1.7418 0.3005 17 FE1 3d0 -0.5935 0.0125 0.0083 -0.0143 0.0157 0.0161 -0.0043 -0.0303 0.0171 -0.0122 18 FE1 3d0 -0.2024 0.0053 -0.0052 0.0058 0.0061 0.0132 -0.0017 -0.0100 0.0010 -0.0078 19 FE1 3d0 -0.0069 0.0170 -0.0139 0.2025 -0.0564 0.0063 0.0224 0.1120 -0.0886 0.0192 20 FE1 3d1+ 0.4491 -0.0502 0.0264 0.0151 -0.0132 -0.0205 -0.0228 0.0048 -0.0209 0.0127 21 FE1 3d1+ 0.1520 -0.0169 0.0017 0.0045 -0.0171 0.0000 -0.0097 0.0164 -0.0013 -0.0060 22 FE1 3d1+ 0.0058 0.0200 -0.0972 0.0273 0.1053 0.0704 -0.3193 0.0514 -0.0049 -0.1624 23 FE1 3d2+ 0.4371 -0.0536 -0.0112 -0.0041 0.0079 0.0041 0.0031 0.0098 0.0074 -0.0198 24 FE1 3d2+ 0.1405 -0.0255 -0.0038 -0.0025 0.0065 -0.0050 -0.0067 -0.0135 0.0000 0.0114 25 FE1 3d2+ 0.0037 0.0213 -0.0081 0.0119 -0.0553 0.0718 0.1584 0.3779 0.0610 -0.3652 26 FE1 4f0 0.0009 0.0001 0.0007 0.0001 0.0003 -0.0001 -0.0001 -0.0002 -0.0005 -0.0005 27 FE1 4f1+ 0.0017 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0006 -0.0001 0.0004 28 FE1 4f2+ -0.0012 0.0013 0.0002 -0.0001 -0.0002 0.0001 0.0006 0.0000 0.0001 0.0001 29 FE1 4f3+ -0.0011 0.0003 0.0006 0.0000 0.0000 -0.0005 0.0000 0.0001 -0.0003 -0.0001 30 FE2 1s -0.0002 0.0015 0.0208 0.0116 0.0057 -0.0088 -0.0005 -0.0124 -0.0091 -0.0125 31 FE2 1s 0.0004 0.0027 0.0466 0.0263 0.0144 -0.0151 -0.0016 -0.0271 -0.0192 -0.0295 32 FE2 1s -0.0048 0.0049 0.0399 0.0238 0.0057 -0.0353 0.0007 -0.0292 -0.0246 -0.0204 33 FE2 1s 0.0046 -0.0135 -0.2388 -0.1751 -0.0926 -0.0275 -0.0768 0.2539 0.4026 0.1322 34 FE2 1s -0.0123 0.0476 -0.3121 2.6406 -0.5461 -0.5784 0.2995 1.0525 -2.3116 0.7804 35 FE2 1s 0.0011 -0.0060 -0.0675 -0.5641 -0.2161 0.0085 -0.0457 0.4205 -3.9063 -0.1554 36 FE2 2px -0.0005 -0.0011 -0.0022 -0.0004 0.0022 -0.0013 0.0019 0.0006 0.0004 0.0001 37 FE2 2px -0.0039 -0.0080 -0.0162 -0.0031 0.0160 -0.0091 0.0137 0.0042 0.0030 0.0009 38 FE2 2px -0.0022 0.0004 -0.0035 -0.0024 -0.0057 0.0018 0.0053 0.0096 0.0048 -0.0002 39 FE2 2px 0.0139 -0.0083 -0.0148 0.0405 0.1950 -0.0782 -0.0487 -0.2559 -0.1222 0.1192 40 FE2 2px 0.0022 -0.0203 0.0891 0.0426 -0.6078 0.4875 -1.9720 -0.0598 0.0619 0.0590 41 FE2 2pz 0.0007 0.0002 0.0034 -0.0017 -0.0003 -0.0024 -0.0004 -0.0011 -0.0002 -0.0020 42 FE2 2pz 0.0050 0.0016 0.0244 -0.0123 -0.0020 -0.0174 -0.0030 -0.0082 -0.0011 -0.0148 43 FE2 2pz 0.0000 0.0032 0.0226 0.0220 0.0089 0.0101 -0.0011 -0.0104 -0.0227 -0.0262 44 FE2 2pz 0.0141 -0.0215 -0.1252 -0.2793 -0.0862 -0.2661 -0.0172 0.0882 0.3268 0.2724 45 FE2 2pz 0.0028 0.0017 -0.1662 1.4872 0.0065 1.0537 0.3426 0.1263 -2.4171 -0.2234 46 FE2 3d0 0.0406 -0.0058 0.0116 0.0171 0.0074 0.0174 0.0088 -0.0044 -0.0356 -0.0127 47 FE2 3d0 0.0191 -0.0021 0.0082 -0.0067 0.0098 0.0098 0.0026 0.0074 -0.0076 -0.0154 48 FE2 3d0 0.0015 -0.0371 -0.0014 -0.1817 0.0203 0.1098 0.0127 -0.1984 0.1093 0.2030 49 FE2 3d1+ 0.0050 -0.0776 0.0243 -0.0018 -0.0091 -0.0163 0.0722 -0.0938 -0.0247 0.1204 50 FE2 3d1+ 0.0036 -0.0237 0.0150 -0.0005 0.0079 -0.0211 0.0600 -0.0792 -0.0215 0.0918 51 FE2 3d1+ 0.0054 0.0164 0.0106 -0.0053 -0.0742 0.0743 -0.3799 -0.0917 0.0072 0.0620 52 FE2 3d2+ 0.0041 0.1079 0.0298 -0.0045 -0.0084 -0.0157 0.0675 -0.0544 -0.0161 0.0628 53 FE2 3d2+ 0.0022 0.0381 0.0137 -0.0076 0.0002 -0.0160 0.0504 -0.0515 -0.0106 0.0624 54 FE2 3d2+ 0.0078 0.0095 0.0415 0.0541 -0.0640 0.0790 -0.1927 0.2399 0.0170 -0.2920 55 FE2 4f0 -0.0005 0.0001 -0.0006 -0.0001 -0.0001 0.0005 0.0001 0.0003 -0.0003 0.0007 56 FE2 4f1+ -0.0002 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0002 -0.0009 -0.0003 0.0012 57 FE2 4f2+ 0.0001 -0.0009 -0.0001 -0.0001 0.0001 -0.0001 0.0005 0.0002 0.0000 -0.0001 58 FE2 4f3+ 0.0001 -0.0002 0.0003 0.0002 0.0000 -0.0005 -0.0002 0.0000 0.0003 -0.0004 59 H1 1s -0.0161 0.0108 -0.0188 -0.0051 -0.0093 0.0209 0.0108 -0.0054 0.0051 0.0539 60 H1 1s -0.0052 0.0034 0.0334 -0.0052 -0.0006 0.0257 -0.0216 0.0732 0.0256 -0.2085 61 H23 1s -0.0055 -0.0189 -0.1353 -0.0131 0.0116 0.0540 -0.0069 0.0976 0.0505 0.0173 62 H23 1s 0.0044 -0.0127 -0.1962 0.0230 0.1314 0.0347 -0.0116 -0.0474 -0.0242 0.0195 63 O1 1s -0.0092 0.0125 -0.0297 -0.0155 -0.0434 0.0472 0.0150 -0.0093 0.0068 0.0743 64 O1 1s 0.0291 -0.0235 0.0600 0.0521 0.1998 -0.1973 -0.0221 -0.0514 -0.0498 -0.1993 65 O1 2px -0.0268 0.0252 -0.0182 0.0114 0.0526 -0.0264 -0.0009 0.0437 0.0037 -0.0742 66 O1 2px -0.0381 0.0192 -0.0454 0.0072 0.0708 -0.0858 0.0043 0.0328 0.0083 -0.0426 67 O1 2px -0.0133 -0.0041 -0.1500 -0.0170 0.1120 -0.2027 0.1779 -0.5315 -0.0806 1.1758 68 O1 2pz -0.0266 0.0102 0.0077 -0.0225 0.0047 0.0055 -0.0452 -0.0131 -0.0139 0.0085 69 O1 2pz -0.0186 0.0110 0.0066 -0.0329 0.0103 0.0250 -0.0595 -0.0075 -0.0185 -0.0049 70 O1 2pz -0.0037 0.0067 -0.0064 0.3642 -0.0909 -0.1280 -0.4121 -0.0343 -0.2047 0.0543 71 O1 3d0 0.0016 -0.0009 0.0020 -0.0004 -0.0037 0.0001 -0.0004 -0.0007 0.0000 0.0013 72 O1 3d1+ -0.0005 -0.0003 0.0005 0.0014 -0.0007 -0.0006 0.0026 -0.0007 -0.0006 0.0012 73 O1 3d2+ -0.0011 0.0002 -0.0006 0.0008 0.0036 -0.0028 0.0002 0.0007 0.0004 -0.0005 74 O23 1s 0.0022 -0.0248 -0.2189 -0.0193 0.0103 0.0615 -0.0007 0.0930 0.0397 0.0364 75 O23 1s -0.0110 0.0634 0.7658 0.0703 -0.1145 -0.1994 -0.0165 -0.2555 -0.1479 -0.2487 76 O23 2px 0.1009 0.8216 -0.1619 -0.0060 0.0831 -0.0337 0.0145 -0.0438 0.0104 0.0541 77 O23 2px 0.0815 0.5664 -0.1441 -0.0022 0.0980 0.0027 0.0148 -0.0830 0.0041 0.0870 78 O23 2px 0.0136 0.0504 0.3848 0.2079 0.3207 -0.0482 0.1330 0.0908 -0.4175 -0.8663 79 O23 2py -0.0457 -0.4216 -0.0662 -0.0194 -0.0069 0.0450 0.0071 0.1127 0.0469 -0.0970 80 O23 2py -0.0363 -0.2952 -0.0731 -0.0063 0.0823 0.0843 0.0154 0.1170 0.0245 -0.1770 81 O23 2py 0.0022 -0.0159 0.4720 0.0781 0.2938 -0.2350 0.0820 -1.5915 -0.6210 0.6816 82 O23 2pz -0.0365 0.0459 0.0383 -0.0752 0.0220 0.0278 0.0587 0.0227 -0.0035 -0.0235 83 O23 2pz -0.0370 0.0347 0.0675 -0.1055 0.0253 0.0484 0.0813 0.0355 -0.0122 -0.0306 84 O23 2pz -0.0221 0.0854 -0.2153 0.6936 -0.1104 -0.4576 0.2699 0.2514 -0.1057 -0.1769 85 O23 3d2- -0.0029 -0.0043 -0.0010 0.0005 -0.0023 0.0001 -0.0018 0.0026 0.0021 0.0037 86 O23 3d1- 0.0018 -0.0012 0.0001 -0.0023 -0.0004 -0.0006 0.0012 0.0010 -0.0011 0.0018 87 O23 3d0 0.0006 0.0007 -0.0031 0.0005 0.0005 -0.0062 0.0002 0.0001 -0.0015 -0.0021 88 O23 3d1+ -0.0012 0.0001 0.0024 -0.0022 0.0002 -0.0003 0.0050 0.0001 -0.0006 0.0026 89 O23 3d2+ -0.0018 -0.0043 0.0062 -0.0007 -0.0008 0.0003 0.0015 -0.0083 -0.0021 0.0037 90 N12 1s 0.0010 -0.0034 0.0259 -0.0212 0.0381 0.0160 -0.0054 -0.0220 0.0088 -0.0275 91 N12 2px 0.0066 0.0091 -0.0070 -0.0063 -0.0479 0.0288 0.0553 0.0011 0.0054 0.0773 92 N12 2px -0.0060 -0.0038 0.0175 0.0014 -0.0013 0.0101 0.0429 -0.1380 -0.0265 0.2653 93 N12 2py -0.0029 0.0154 -0.0749 0.0207 -0.0213 0.0054 -0.0459 0.0702 -0.0083 0.0258 94 N12 2py -0.0018 0.0229 -0.0622 0.0378 0.0527 0.0711 -0.1344 0.2140 -0.0046 -0.1030 95 N12 2pz -0.0049 0.0113 -0.0492 0.0649 -0.0601 -0.0897 -0.0084 0.0697 -0.0799 0.0863 96 N12 2pz 0.0006 0.0145 -0.0888 0.0511 -0.0268 -0.1037 -0.0520 0.0623 -0.1368 0.1622 97 N3 1s 0.0019 -0.0082 0.0439 -0.0139 0.0050 0.0154 0.0089 -0.0056 0.0052 -0.0125 98 N3 2px -0.0046 -0.0219 0.0696 0.0263 -0.0449 -0.0439 0.0051 0.0886 -0.0530 -0.0113 99 N3 2px 0.0040 -0.0167 0.0358 0.0677 -0.0581 -0.1415 -0.0716 0.1740 -0.1455 -0.0243 100 N3 2pz -0.0107 0.0454 -0.1376 0.0255 -0.0172 -0.0244 -0.0044 0.0771 -0.0291 0.0348 101 N3 2pz -0.0046 0.0425 -0.1919 0.0162 -0.0249 -0.0042 0.0017 0.1755 -0.0335 0.0354 102 N45 1s -0.0016 -0.0046 0.0135 0.0306 0.0212 0.0060 0.0112 -0.0172 -0.0198 -0.0090 103 N45 2px 0.0041 0.0132 -0.0125 -0.0011 -0.0390 0.0462 -0.0581 -0.0193 -0.0042 0.0665 104 N45 2px 0.0016 0.0152 -0.0172 0.0264 0.0160 0.1009 -0.0266 -0.1674 -0.0826 0.2312 105 N45 2py 0.0067 0.0189 -0.0442 -0.0155 -0.0006 0.0322 0.0429 0.0685 0.0146 -0.0239 106 N45 2py 0.0063 0.0122 -0.0404 0.0538 0.0579 0.1468 0.1312 0.1720 -0.0395 -0.1791 107 N45 2pz -0.0060 -0.0173 0.0208 0.0572 0.0135 0.0580 0.0132 -0.0208 -0.1029 -0.0342 108 N45 2pz -0.0121 -0.0293 0.0437 0.0021 -0.0278 -0.0697 -0.0172 -0.1378 -0.0636 0.0893 109 N6 1s -0.0002 0.0067 0.0114 0.0168 -0.0013 0.0129 -0.0106 -0.0013 -0.0084 -0.0128 110 N6 2px -0.0003 0.0332 0.0376 0.0107 -0.0099 -0.0140 -0.0172 0.0080 0.0042 -0.0544 111 N6 2px 0.0016 0.0412 0.0273 -0.0072 0.0159 -0.1166 0.0430 0.0667 0.0456 -0.1621 112 N6 2pz -0.0006 0.0236 0.0065 0.0314 0.0205 0.0291 0.0098 -0.0261 -0.0614 0.0044 113 N6 2pz -0.0020 0.0245 0.0067 0.0113 0.0461 -0.0239 0.0240 -0.0754 -0.0657 0.0476 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0703 -0.0622 -0.0595 -0.0364 -0.0314 -0.0286 -0.0244 -0.0154 -0.0096 0.0177 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0182 -0.0003 -0.0088 0.0055 -0.0061 -0.0098 -0.0127 0.0011 -0.0234 -0.0375 2 FE1 1s 0.0369 0.0027 -0.0160 -0.0019 -0.0192 -0.0264 -0.0184 0.0040 -0.0433 -0.0748 3 FE1 1s 0.0541 -0.0132 -0.0327 0.0683 0.0085 -0.0049 -0.0686 -0.0026 -0.0901 -0.1201 4 FE1 1s 0.0012 0.5774 -0.1668 -0.9097 -0.9810 -0.9046 0.9723 0.5415 0.8310 0.6239 5 FE1 1s -1.6789 1.3823 1.1173 0.2403 2.3258 1.9464 -0.1259 -4.4101 1.1938 -2.6603 6 FE1 1s -1.4667 1.3511 1.0340 -0.7156 0.4740 0.8203 0.2389 -1.7249 0.6505 -0.7316 7 FE1 2px -0.0026 0.0004 0.0010 -0.0006 0.0051 -0.0006 0.0010 0.0003 -0.0014 0.0029 8 FE1 2px -0.0187 0.0027 0.0071 -0.0040 0.0368 -0.0043 0.0074 0.0024 -0.0099 0.0211 9 FE1 2px -0.0097 0.0072 -0.0071 -0.0002 0.0271 0.0019 -0.0052 0.0098 0.0086 0.0034 10 FE1 2px -0.1284 -0.1225 0.1344 0.0007 -0.5347 0.1174 0.2688 -0.1450 -0.1326 -0.0695 11 FE1 2px 0.5143 -0.4663 1.0620 0.5895 0.7560 -0.5004 0.4837 -0.3595 -1.4765 0.2994 12 FE1 2pz 0.0041 -0.0006 -0.0021 -0.0005 -0.0018 -0.0072 0.0041 0.0015 0.0007 0.0008 13 FE1 2pz 0.0294 -0.0045 -0.0154 -0.0037 -0.0131 -0.0520 0.0299 0.0112 0.0050 0.0060 14 FE1 2pz 0.0151 -0.0217 -0.0101 0.0148 0.0128 -0.0006 0.0019 -0.0273 0.0108 -0.0185 15 FE1 2pz -0.2194 0.0794 0.2331 -0.0207 0.2138 0.2857 -0.2463 0.3123 -0.4630 0.5372 16 FE1 2pz 1.7199 -0.6120 -1.3481 0.8004 -1.2249 -2.2983 0.3383 2.2014 -0.3645 1.4543 17 FE1 3d0 0.0047 -0.0271 -0.0269 0.0697 0.0088 -0.0179 -0.0177 0.0053 0.0042 0.0247 18 FE1 3d0 0.0071 -0.0134 -0.0167 0.0409 0.0018 -0.0303 0.0145 -0.0004 0.0444 0.0255 19 FE1 3d0 -0.1230 -0.3880 0.1622 -0.4032 -0.0910 0.7530 -0.2708 -0.3305 -0.0326 -0.8724 20 FE1 3d1+ -0.0740 -0.0030 0.0153 -0.0032 0.0049 0.0022 0.0234 0.0112 -0.0014 0.0016 21 FE1 3d1+ -0.0241 -0.0077 0.0144 0.0045 0.0219 -0.0150 0.0109 0.0037 -0.0092 0.0025 22 FE1 3d1+ 0.0677 0.1248 -0.2886 0.0275 -0.2775 0.2052 -0.1485 0.0398 0.2018 -0.1652 23 FE1 3d2+ -0.0203 -0.0190 0.0149 0.0196 0.0080 -0.0384 0.0110 0.0102 -0.0158 -0.0081 24 FE1 3d2+ -0.0231 -0.0092 0.0100 -0.0009 0.0243 -0.0241 0.0225 0.0090 -0.0048 0.0119 25 FE1 3d2+ 0.1386 -0.0546 -0.0288 0.1916 -0.4405 0.1696 -0.1518 -0.1614 -0.1000 -0.1772 26 FE1 4f0 -0.0005 0.0007 0.0002 -0.0004 0.0000 0.0007 -0.0007 -0.0001 -0.0017 -0.0010 27 FE1 4f1+ 0.0005 0.0000 -0.0007 -0.0001 0.0002 0.0002 0.0000 -0.0004 -0.0013 -0.0013 28 FE1 4f2+ 0.0009 0.0003 -0.0001 -0.0004 -0.0007 0.0007 -0.0010 0.0000 0.0018 0.0007 29 FE1 4f3+ 0.0001 0.0008 0.0001 -0.0013 -0.0007 0.0001 0.0001 -0.0001 -0.0001 -0.0007 30 FE2 1s 0.0002 -0.0098 0.0121 -0.0093 0.0087 0.0071 -0.0101 -0.0167 -0.0119 -0.0013 31 FE2 1s 0.0030 -0.0291 0.0288 -0.0286 0.0170 0.0079 -0.0146 -0.0311 -0.0168 -0.0088 32 FE2 1s -0.0088 0.0060 0.0209 0.0092 0.0298 0.0486 -0.0534 -0.0647 -0.0655 0.0208 33 FE2 1s 0.2747 -0.5702 0.0460 -0.7131 -0.4124 -0.8436 0.8603 0.1359 1.0815 -0.6049 34 FE2 1s 1.7724 -1.4441 -1.9243 1.3745 -1.9251 -1.3739 -0.9585 3.6382 -2.2891 2.0469 35 FE2 1s 1.2660 -1.2599 -0.6704 0.4145 -0.3960 -0.6551 -0.1572 1.9446 -0.5376 0.9906 36 FE2 2px -0.0015 0.0001 0.0006 -0.0004 0.0047 -0.0041 -0.0021 0.0007 -0.0014 0.0002 37 FE2 2px -0.0106 0.0007 0.0042 -0.0029 0.0344 -0.0300 -0.0151 0.0049 -0.0103 0.0016 38 FE2 2px -0.0075 -0.0094 0.0109 0.0082 0.0123 -0.0193 -0.0021 -0.0110 -0.0248 -0.0039 39 FE2 2px 0.0449 0.2139 -0.2637 -0.1058 -0.2110 0.4413 0.2635 0.2724 0.5168 0.0288 40 FE2 2px 0.3328 0.6271 -0.2243 -0.7394 1.4926 -0.5392 -1.1626 0.3480 0.5649 0.3309 41 FE2 2pz -0.0020 0.0019 -0.0015 0.0025 -0.0012 0.0031 -0.0051 0.0040 -0.0040 -0.0001 42 FE2 2pz -0.0146 0.0140 -0.0106 0.0186 -0.0087 0.0227 -0.0374 0.0294 -0.0295 -0.0008 43 FE2 2pz -0.0062 -0.0087 0.0063 -0.0090 -0.0002 0.0172 -0.0056 -0.0011 0.0172 -0.0197 44 FE2 2pz 0.2327 -0.0511 0.0110 -0.1148 -0.0575 -0.6193 0.3297 0.0227 -0.0857 0.3417 45 FE2 2pz 0.6818 -0.5525 -0.8138 0.3300 -0.8484 -0.0404 -0.7716 3.1089 -1.7295 1.4391 46 FE2 3d0 -0.0148 0.0572 -0.0212 0.0633 0.0074 -0.0003 -0.0029 -0.0569 0.0187 -0.0226 47 FE2 3d0 -0.0023 0.0555 -0.0285 0.0362 -0.0336 -0.0301 0.0267 -0.0055 0.0347 0.0114 48 FE2 3d0 0.0599 -0.1830 0.3781 -0.4167 0.5256 -0.0827 -0.1586 0.2102 -0.8428 0.3515 49 FE2 3d1+ -0.1546 -0.0961 -0.0056 -0.1348 -0.0972 -0.2521 -0.4156 -0.1084 -0.0148 0.0471 50 FE2 3d1+ -0.1120 -0.0670 -0.0097 -0.0933 -0.0725 -0.1584 -0.2702 -0.0729 -0.0118 0.0358 51 FE2 3d1+ 0.0572 0.1978 -0.1624 -0.1432 0.2243 0.0661 0.1038 0.1371 0.0623 0.2351 52 FE2 3d2+ -0.1401 -0.0709 -0.1004 -0.1392 -0.0315 -0.1769 -0.2888 -0.0778 -0.0128 0.0446 53 FE2 3d2+ -0.0972 -0.0403 -0.0549 -0.0908 -0.0192 -0.1184 -0.1728 -0.0492 -0.0148 0.0481 54 FE2 3d2+ 0.1164 -0.0810 0.0675 0.0135 -0.1055 -0.0314 -0.4098 -0.0475 0.2157 -0.2534 55 FE2 4f0 -0.0001 0.0011 -0.0002 0.0005 -0.0011 -0.0015 0.0007 -0.0012 0.0012 0.0005 56 FE2 4f1+ -0.0004 0.0002 0.0012 0.0000 0.0005 -0.0015 -0.0015 0.0004 0.0003 -0.0012 57 FE2 4f2+ -0.0004 0.0004 -0.0011 -0.0002 0.0020 -0.0003 0.0003 0.0003 0.0004 -0.0006 58 FE2 4f3+ 0.0005 -0.0007 0.0005 -0.0005 -0.0008 0.0004 0.0005 0.0010 0.0001 -0.0002 59 H1 1s -0.0319 -0.0190 -0.0277 -0.0453 -0.0267 -0.0375 0.0299 0.0169 0.0167 -0.0241 60 H1 1s 0.1541 -0.0010 0.1528 -0.0500 0.2099 -0.3245 -0.2083 -0.0896 0.0456 0.1258 61 H23 1s 0.0918 -0.0071 0.0642 -0.1185 -0.0300 -0.0567 0.0794 0.0234 0.0479 0.0600 62 H23 1s 0.1816 -0.0271 0.1688 -0.3873 -0.1110 -0.2401 0.6700 0.1148 0.4322 0.5087 63 O1 1s -0.0343 -0.0179 -0.0390 -0.0078 -0.0561 -0.0213 0.0072 -0.0100 0.0388 0.0058 64 O1 1s 0.0496 0.0302 0.0882 -0.0009 0.1261 0.0241 0.0188 0.0066 -0.0849 -0.0168 65 O1 2px 0.0328 0.0221 0.0275 0.0603 0.0197 -0.0124 -0.1064 -0.0435 0.0126 0.0924 66 O1 2px 0.0360 0.0284 0.0402 0.0862 0.0053 0.0496 -0.1411 -0.0738 0.0091 0.1539 67 O1 2px -0.7446 -0.3333 -0.7594 -0.6226 -1.3063 0.2693 1.4232 0.3336 0.5075 -0.8366 68 O1 2pz -0.0423 0.0483 -0.0093 -0.0061 -0.0710 -0.0613 -0.0173 -0.0357 -0.0945 0.0060 69 O1 2pz -0.0477 0.1179 -0.0481 0.0152 -0.1212 -0.0666 0.0006 0.0035 -0.1405 0.0226 70 O1 2pz 0.0745 -0.4961 -0.2320 -0.4538 0.3838 0.2747 -0.7033 0.0583 1.2776 -0.5284 71 O1 3d0 0.0017 0.0003 0.0009 0.0012 -0.0036 0.0028 -0.0020 -0.0015 0.0011 0.0000 72 O1 3d1+ -0.0013 -0.0037 -0.0011 -0.0023 0.0009 -0.0011 -0.0059 -0.0025 0.0039 -0.0037 73 O1 3d2+ 0.0014 -0.0008 0.0022 -0.0059 0.0016 -0.0064 -0.0006 0.0011 0.0011 0.0007 74 O23 1s 0.0359 0.0245 0.0150 0.0160 0.0424 -0.0376 0.0649 0.0115 0.0388 0.0644 75 O23 1s -0.0781 -0.0550 -0.0132 -0.0467 -0.1298 0.0676 -0.1997 -0.0501 -0.0738 -0.3143 76 O23 2px 0.0878 0.0126 0.1049 -0.1082 0.0683 -0.0476 -0.0289 0.0082 -0.0419 0.0581 77 O23 2px 0.1557 0.0293 0.1910 -0.1932 0.1332 -0.0943 0.0027 0.0219 -0.0275 0.1801 78 O23 2px -0.9576 -0.1961 -1.0921 0.9496 -2.1289 1.0680 0.0848 -0.0317 0.7743 -1.1323 79 O23 2py 0.0755 -0.0496 0.0368 -0.1612 -0.1210 -0.0774 -0.0598 -0.0116 -0.0047 -0.0487 80 O23 2py 0.1068 -0.0190 0.0532 -0.2879 -0.2813 -0.1339 0.0343 0.0468 0.1051 0.0037 81 O23 2py -0.7960 0.3568 -0.1951 0.6798 0.8773 0.7823 0.7314 0.2806 -0.0385 1.1871 82 O23 2pz 0.0380 0.2052 -0.0621 0.0098 -0.0266 -0.0302 0.0283 0.0755 0.0112 -0.0333 83 O23 2pz 0.0215 0.3459 -0.0959 0.0265 -0.0954 -0.0724 0.0206 0.1648 -0.0178 0.0040 84 O23 2pz 0.1485 -2.2730 0.5173 0.3091 -0.5094 0.9089 0.3835 -1.1953 -0.1738 -1.2423 85 O23 3d2- 0.0058 -0.0021 0.0047 -0.0140 -0.0050 -0.0039 0.0166 0.0040 0.0090 0.0069 86 O23 3d1- -0.0037 0.0088 -0.0058 -0.0071 -0.0013 -0.0019 -0.0047 0.0015 -0.0021 0.0148 87 O23 3d0 -0.0060 0.0016 -0.0030 0.0036 0.0038 -0.0010 -0.0023 0.0008 -0.0018 -0.0039 88 O23 3d1+ -0.0061 0.0040 0.0059 0.0013 -0.0022 -0.0081 -0.0057 0.0059 0.0022 0.0041 89 O23 3d2+ -0.0023 0.0013 -0.0021 0.0053 0.0021 0.0040 -0.0080 -0.0025 -0.0048 0.0014 90 N12 1s 0.0121 0.0127 -0.0019 -0.0261 -0.0154 -0.0442 0.0253 0.0188 -0.0164 0.0067 91 N12 2px 0.0954 0.0150 -0.0306 -0.0216 -0.0447 0.1725 -0.1008 -0.0220 0.2456 0.1143 92 N12 2px 0.1440 0.0078 -0.0318 -0.1989 -0.1488 0.5518 -0.2254 -0.0272 0.7728 0.3914 93 N12 2py -0.1773 -0.0969 0.0295 0.0955 0.0281 -0.0103 0.0300 0.0218 0.0670 0.0511 94 N12 2py -0.4845 -0.2953 0.1240 0.1835 -0.1239 0.0697 0.0211 0.1009 0.1642 0.0650 95 N12 2pz 0.0019 0.1010 0.0083 -0.1271 0.0108 0.1615 -0.0411 -0.0970 -0.1045 -0.1317 96 N12 2pz -0.0674 0.2783 0.0717 -0.3039 0.0983 0.4124 -0.1012 -0.2948 -0.2806 -0.2668 97 N3 1s 0.0140 0.0107 0.0017 -0.0119 -0.0201 -0.0217 0.0042 0.0119 -0.0001 -0.0118 98 N3 2px -0.1421 0.0668 0.0916 -0.0698 -0.0332 0.0449 0.0033 0.0430 0.1001 0.0618 99 N3 2px -0.3713 0.2208 0.1828 -0.1084 -0.1988 0.1106 0.0085 0.1095 0.3577 0.1905 100 N3 2pz -0.0984 0.0062 0.0790 -0.0151 0.0628 0.0746 0.0020 -0.0163 0.0181 0.0707 101 N3 2pz -0.2717 0.0375 0.2066 0.0083 0.2001 0.2003 0.0255 -0.0308 0.0874 0.3079 102 N45 1s 0.0032 -0.0379 0.0255 -0.0422 0.0219 -0.0208 0.0057 -0.0238 0.0235 -0.0035 103 N45 2px 0.0380 0.0322 0.1309 0.1118 -0.2278 0.0305 0.0430 -0.1148 -0.0668 0.1260 104 N45 2px 0.0798 0.0937 0.3810 0.2522 -0.6774 0.1646 0.2798 -0.3236 -0.1992 0.4459 105 N45 2py -0.0348 0.0682 -0.1814 0.0123 0.0643 0.0236 0.0987 -0.0579 -0.0184 0.0413 106 N45 2py -0.0290 0.0493 -0.3852 -0.0866 0.3052 0.1030 0.2147 -0.2045 -0.0340 -0.0675 107 N45 2pz -0.0155 0.0036 -0.0431 -0.0638 0.0693 -0.0942 0.0464 -0.3269 0.0515 0.0605 108 N45 2pz 0.0053 -0.3114 0.1604 -0.4353 0.5484 -0.4086 0.0834 -1.2809 -0.0543 0.2821 109 N6 1s 0.0161 -0.0144 0.0130 -0.0098 -0.0026 0.0114 0.0261 -0.0116 0.0125 -0.0119 110 N6 2px 0.0258 -0.0835 -0.0178 -0.0383 -0.0592 0.1001 0.1006 -0.0454 -0.0450 0.0853 111 N6 2px 0.0924 -0.1800 -0.1337 -0.0202 -0.2783 0.3675 0.3407 -0.0928 -0.0442 0.2658 112 N6 2pz 0.0245 0.0567 0.0975 0.0711 0.0122 -0.0420 0.0525 -0.0498 0.0921 -0.1561 113 N6 2pz 0.1117 0.0771 0.3375 0.1425 0.1161 -0.0887 0.2211 -0.1895 0.2488 -0.5569 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0256 0.0585 0.0708 0.0988 0.1073 0.1164 0.1246 0.1520 0.1572 0.1927 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0719 -0.0253 -0.0652 0.0409 -0.0194 -0.0302 0.0096 -0.0032 -0.0075 -0.0040 2 FE1 1s 0.1374 -0.0406 -0.1194 0.0835 -0.0417 -0.0412 0.0180 -0.0038 0.0013 -0.0066 3 FE1 1s 0.2613 -0.1297 -0.2627 0.1229 -0.0516 -0.1886 0.0381 -0.0225 -0.0960 -0.0181 4 FE1 1s -1.6211 1.6518 1.8363 1.1015 0.0987 2.6092 -0.5807 0.7850 0.7342 -0.0190 5 FE1 1s -1.5254 4.5059 -1.5069 8.5899 1.1260 -7.0121 7.1115 -0.0898 0.9270 3.0374 6 FE1 1s -0.8844 0.5158 -0.3105 0.7676 0.1920 -0.6165 0.6661 0.0075 0.1790 0.1110 7 FE1 2px -0.0047 0.0049 -0.0030 -0.0025 -0.0175 -0.0007 -0.0019 0.0018 0.0009 -0.0005 8 FE1 2px -0.0340 0.0355 -0.0221 -0.0183 -0.1272 -0.0054 -0.0140 0.0130 0.0066 -0.0038 9 FE1 2px -0.0232 0.0323 -0.0267 -0.0189 -0.1037 -0.0048 -0.0087 0.0310 0.0089 0.0115 10 FE1 2px 0.3436 -0.8314 0.5701 0.4846 1.4838 -0.0809 0.1983 -0.3198 -0.1523 -0.3218 11 FE1 2px -0.3176 0.1051 0.2636 0.6669 -0.6320 -0.3335 -0.5892 -0.6947 0.1792 0.6017 12 FE1 2pz -0.0011 -0.0041 -0.0042 -0.0047 0.0000 -0.0137 0.0032 0.0014 -0.0013 0.0038 13 FE1 2pz -0.0081 -0.0296 -0.0307 -0.0340 -0.0003 -0.1001 0.0233 0.0099 -0.0093 0.0280 14 FE1 2pz -0.0083 0.0032 -0.0220 -0.0093 0.0099 -0.0963 0.0484 0.0103 0.0255 0.0278 15 FE1 2pz 0.1565 -0.4882 0.7693 -1.2634 -0.0139 1.3986 -0.8974 -0.4847 -0.7133 -0.4230 16 FE1 2pz 1.4948 -1.4502 0.6576 -2.3640 -0.5462 1.7212 -2.1234 0.2038 -0.5221 -0.7023 17 FE1 3d0 0.0256 0.0278 0.0228 0.0457 -0.0268 0.0169 -0.0283 0.0433 -0.0680 -0.0299 18 FE1 3d0 -0.0551 0.0444 0.0091 0.1027 0.0048 0.0115 -0.0182 0.0503 -0.0920 -0.0371 19 FE1 3d0 0.3880 -0.1551 -0.6124 -0.8124 0.2899 -0.3228 0.8462 -0.9866 3.0226 0.6363 20 FE1 3d1+ 0.0139 0.0078 0.0028 0.0110 -0.0367 0.0113 -0.0009 -0.0333 -0.0296 0.0440 21 FE1 3d1+ 0.0155 0.0096 -0.0002 0.0066 0.0374 -0.0023 0.0050 -0.0296 -0.0331 0.0433 22 FE1 3d1+ -0.2896 -0.0301 0.0965 -0.0679 -0.2197 -0.2376 -0.4703 0.9177 0.5054 -0.1137 23 FE1 3d2+ 0.0191 0.0068 -0.0027 0.0042 0.0628 0.0167 0.0342 -0.0376 -0.0521 0.0297 24 FE1 3d2+ 0.0170 0.0080 -0.0052 -0.0149 -0.0044 0.0197 0.0663 -0.0462 -0.0550 -0.0114 25 FE1 3d2+ -0.3282 -0.0579 0.1434 0.1234 -0.5008 -0.3988 -0.8701 0.4414 1.0710 -0.3828 26 FE1 4f0 0.0009 0.0012 0.0000 0.0008 0.0003 -0.0004 0.0010 -0.0002 0.0015 -0.0004 27 FE1 4f1+ -0.0015 0.0003 0.0006 -0.0005 -0.0008 0.0002 -0.0007 0.0013 -0.0003 0.0021 28 FE1 4f2+ 0.0008 -0.0001 0.0002 0.0002 0.0018 0.0000 0.0005 -0.0019 -0.0006 -0.0010 29 FE1 4f3+ 0.0005 0.0000 -0.0001 0.0017 -0.0011 0.0022 -0.0008 0.0003 -0.0008 -0.0005 30 FE2 1s 0.0623 0.0616 0.0650 -0.0173 -0.0154 -0.0198 0.0107 0.0281 -0.0108 -0.0339 31 FE2 1s 0.1180 0.1176 0.1255 -0.0193 -0.0355 -0.0221 0.0156 0.0588 -0.0270 -0.0665 32 FE2 1s 0.2280 0.2248 0.2321 -0.1265 -0.0304 -0.1486 0.0641 0.0844 -0.0123 -0.1221 33 FE2 1s -1.3638 -0.8957 -1.3435 2.3661 -0.1841 2.6167 -1.2687 0.1884 -0.9024 0.5440 34 FE2 1s 4.4778 -4.5793 1.5225 -9.9558 -1.2605 5.1291 -6.3850 -0.1319 -0.5649 -2.9253 35 FE2 1s 0.1665 -0.6469 0.2083 -0.8480 -0.1067 0.4489 -0.6482 0.0019 -0.3524 -0.2192 36 FE2 2px -0.0017 -0.0080 0.0001 -0.0007 -0.0042 0.0055 0.0134 0.0083 0.0013 -0.0009 37 FE2 2px -0.0126 -0.0581 0.0007 -0.0051 -0.0306 0.0403 0.0977 0.0603 0.0093 -0.0064 38 FE2 2px -0.0107 -0.0535 0.0112 -0.0083 -0.0360 0.0306 0.0721 0.0633 0.0148 0.0141 39 FE2 2px 0.1927 1.0230 -0.3994 -0.1238 0.4814 -0.4311 -1.1127 -0.7513 -0.2036 -0.4087 40 FE2 2px 0.3583 0.0681 -0.4235 -0.1609 0.6734 0.5172 0.4555 0.4752 -0.1586 0.2665 41 FE2 2pz 0.0010 0.0005 -0.0018 0.0107 -0.0017 0.0088 -0.0021 -0.0029 0.0012 -0.0012 42 FE2 2pz 0.0076 0.0034 -0.0133 0.0777 -0.0124 0.0645 -0.0153 -0.0209 0.0085 -0.0085 43 FE2 2pz -0.0377 0.0424 -0.0192 0.1140 -0.0005 0.0231 0.0180 -0.0030 0.0165 -0.0099 44 FE2 2pz 0.8142 -0.3983 0.7483 -1.4393 -0.2499 0.5341 -0.9019 0.4909 -1.2439 -0.1829 45 FE2 2pz 0.8512 -1.7134 0.4738 -2.8374 -0.3277 1.6404 -1.9103 -0.2339 -0.4401 -0.7315 46 FE2 3d0 0.0241 0.0208 -0.0269 0.0813 -0.0078 0.0290 -0.0010 0.0354 -0.0173 -0.0289 47 FE2 3d0 -0.0368 0.0166 -0.0234 0.0629 0.0023 0.0341 -0.0345 0.0354 -0.0343 -0.0417 48 FE2 3d0 1.0730 -0.6680 1.0003 -1.6102 -0.2236 0.1497 -0.1363 -0.7927 -0.5975 0.7190 49 FE2 3d1+ -0.0889 0.0156 0.0215 0.0389 -0.0056 -0.1030 -0.1157 -0.0452 0.0341 -0.0757 50 FE2 3d1+ -0.0573 0.0082 0.0078 0.0207 -0.0211 -0.0501 -0.0540 -0.0133 0.0280 -0.0631 51 FE2 3d1+ 0.0491 0.2783 -0.0448 0.2571 -0.0320 0.0440 0.3059 -0.7468 -0.7057 0.2105 52 FE2 3d2+ -0.0564 0.0431 0.0128 0.0568 0.0074 -0.0720 -0.0706 -0.1137 -0.0653 0.0347 53 FE2 3d2+ -0.0360 0.0348 0.0037 0.0236 -0.0265 -0.0381 0.0081 -0.0900 -0.0581 -0.0117 54 FE2 3d2+ 0.0730 -0.3536 0.0112 -0.3504 0.3562 0.1768 -0.2268 0.9913 0.9502 -0.7851 55 FE2 4f0 -0.0020 0.0006 -0.0001 0.0006 0.0004 -0.0005 0.0007 0.0005 0.0010 0.0003 56 FE2 4f1+ 0.0000 0.0004 0.0001 -0.0007 -0.0004 0.0004 0.0005 0.0013 -0.0005 0.0028 57 FE2 4f2+ 0.0002 -0.0007 -0.0001 -0.0008 -0.0008 0.0008 0.0005 0.0022 0.0008 0.0012 58 FE2 4f3+ 0.0002 0.0018 0.0002 0.0023 -0.0005 0.0017 0.0003 0.0008 -0.0004 -0.0002 59 H1 1s -0.0628 -0.0157 0.0073 -0.0489 0.0286 -0.0369 -0.0186 0.0129 0.0032 0.1638 60 H1 1s -0.4495 -0.1460 0.0333 -0.4422 0.2853 -0.4805 -0.2923 0.4060 0.0109 1.8985 61 H23 1s -0.0953 -0.0557 -0.0289 -0.0917 0.0423 -0.0760 0.0624 -0.1329 0.0672 -0.1704 62 H23 1s -0.7931 -0.3909 -0.3270 -0.5810 0.2797 -1.0129 0.7585 -1.2864 0.0139 -2.2717 63 O1 1s -0.0604 -0.0157 0.0045 -0.0308 0.0614 -0.0454 -0.0326 -0.0158 -0.0249 0.0440 64 O1 1s 0.1933 0.0748 -0.0249 0.2343 -0.5759 0.4670 0.2572 0.2430 0.0935 -0.3566 65 O1 2px -0.0580 -0.0114 -0.0140 0.0097 0.0481 -0.0097 0.0086 -0.0996 -0.0289 -0.1401 66 O1 2px 0.0412 -0.0161 -0.0118 -0.0205 0.1331 -0.0075 0.0719 -0.3676 -0.0530 -0.4448 67 O1 2px 0.5264 0.1581 0.1683 0.2411 -0.4842 0.8316 0.4218 -0.2578 -0.0097 -1.4995 68 O1 2pz -0.0326 -0.0465 -0.0088 0.0951 -0.0621 -0.0789 -0.0444 -0.0722 0.0347 0.0288 69 O1 2pz -0.0799 -0.0463 0.0587 0.2384 -0.1396 -0.1960 -0.0723 -0.1405 0.0832 0.0470 70 O1 2pz 0.5361 0.4316 -2.1802 -2.3871 0.6223 1.6300 -0.7700 0.4440 0.4784 -0.8073 71 O1 3d0 0.0035 0.0012 0.0013 0.0075 0.0020 0.0069 -0.0082 0.0037 0.0071 -0.0117 72 O1 3d1+ -0.0010 0.0008 -0.0173 -0.0007 -0.0018 0.0005 -0.0067 -0.0035 -0.0007 0.0006 73 O1 3d2+ -0.0094 -0.0024 0.0007 -0.0037 0.0004 0.0015 -0.0031 0.0037 0.0067 0.0170 74 O23 1s -0.1393 -0.0586 -0.0336 -0.0641 0.0048 -0.0570 0.0386 0.0286 -0.0315 -0.0210 75 O23 1s 0.6289 0.3441 0.2266 0.6343 0.1784 0.6550 -0.4749 -0.1367 0.1079 0.3021 76 O23 2px 0.0677 -0.0044 -0.0277 0.0668 -0.0390 -0.0134 -0.0283 0.0482 0.1142 -0.1653 77 O23 2px 0.0288 -0.0183 -0.0743 0.1829 0.0092 -0.0609 -0.1317 0.0987 0.2375 -0.4232 78 O23 2px -1.2753 -0.6022 0.0917 -1.4195 -0.7174 -1.0766 0.4872 0.7955 0.6024 -2.4695 79 O23 2py 0.1460 0.0662 0.0062 0.0654 0.0499 -0.0159 0.0665 -0.2207 -0.0803 -0.1984 80 O23 2py 0.0697 0.1656 -0.0418 0.2448 0.1703 -0.0482 0.1833 -0.5956 -0.3377 -0.5879 81 O23 2py -0.7523 -0.2845 -0.6016 -0.5245 0.6484 -1.6050 1.0276 -1.4209 -1.3666 -1.5041 82 O23 2pz 0.0448 -0.0476 -0.1745 0.0402 0.0728 0.0188 0.1293 0.0026 0.0809 0.0504 83 O23 2pz 0.0546 0.0065 -0.2616 0.1011 0.1752 0.0260 0.2698 0.0242 0.1646 0.0859 84 O23 2pz -0.0448 -2.9084 0.0564 -1.1914 -0.8044 1.1270 -2.1338 -0.7035 1.2128 -0.8020 85 O23 3d2- -0.0114 -0.0038 0.0001 -0.0066 0.0178 0.0021 0.0013 -0.0336 0.0029 -0.0005 86 O23 3d1- -0.0037 0.0304 0.0170 -0.0096 -0.0082 -0.0076 -0.0073 0.0002 0.0030 -0.0007 87 O23 3d0 0.0048 0.0083 0.0023 0.0217 -0.0096 0.0283 -0.0009 0.0030 -0.0146 0.0125 88 O23 3d1+ 0.0025 0.0090 0.0115 -0.0082 0.0100 0.0042 0.0124 0.0081 0.0027 -0.0044 89 O23 3d2+ 0.0161 0.0079 0.0006 0.0145 0.0180 -0.0035 -0.0103 -0.0112 -0.0197 0.0153 90 N12 1s 0.0255 -0.0246 -0.0376 -0.0104 -0.0714 -0.0285 -0.0268 -0.0093 -0.0095 -0.0021 91 N12 2px 0.0109 -0.0922 0.1418 0.0355 -0.0749 0.0322 0.0761 -0.0387 -0.0075 0.0710 92 N12 2px 0.2116 -0.4617 0.6679 0.0151 -0.0732 0.4150 0.6245 -0.5642 -0.0843 0.5269 93 N12 2py -0.0256 0.0978 0.0412 -0.0286 0.0923 0.0630 -0.0226 -0.0203 0.1180 -0.0318 94 N12 2py -0.0373 0.2504 0.2933 -0.3371 0.6790 0.4809 -0.3364 -0.0565 1.3892 -0.1341 95 N12 2pz -0.1745 0.0386 0.0174 -0.0614 0.0556 0.0701 -0.0108 0.0429 -0.1541 -0.0961 96 N12 2pz -0.7203 0.0771 0.2673 -0.1372 0.5423 0.7195 -0.3396 0.4334 -1.6381 -0.6153 97 N3 1s 0.0199 -0.0276 -0.0095 -0.0117 0.0417 -0.0052 0.0021 0.0291 -0.0133 -0.0028 98 N3 2px 0.1027 -0.0837 -0.0443 0.0315 -0.0278 -0.0588 -0.0206 0.0242 -0.0488 -0.0059 99 N3 2px 0.3317 -0.4119 -0.1419 0.3605 0.1793 -0.4848 -0.1594 0.4334 -0.5165 -0.0760 100 N3 2pz -0.0526 0.0043 0.0295 0.0343 -0.0529 -0.0043 -0.0844 0.0512 -0.0479 0.0210 101 N3 2pz -0.2807 0.0648 0.1510 0.1322 -0.5686 0.0964 -0.4957 0.2059 -0.3707 -0.1406 102 N45 1s 0.0068 0.0305 0.0217 0.0066 0.0021 -0.0206 0.0653 0.0427 -0.0115 -0.0100 103 N45 2px -0.0109 0.0396 -0.1626 -0.0621 -0.0301 0.1062 0.0230 -0.0324 -0.0379 0.0955 104 N45 2px -0.0217 0.4008 -0.6928 -0.1746 -0.2161 0.4425 0.2169 -0.6103 -0.4903 0.7483 105 N45 2py 0.0135 -0.1512 -0.0266 0.0225 0.0424 0.0694 -0.0665 -0.0634 0.0319 0.0085 106 N45 2py 0.0917 -0.6404 0.0243 0.1343 0.2723 0.1985 -0.6953 -0.3005 0.5995 -0.0546 107 N45 2pz 0.1168 0.0291 0.0182 -0.0708 0.0134 0.0279 -0.0159 0.0298 0.0441 0.0098 108 N45 2pz 0.9905 -0.3953 0.3650 -1.2707 -0.0287 0.4157 0.0439 0.1450 0.0656 0.1499 109 N6 1s 0.0017 0.0391 0.0167 0.0066 -0.0018 -0.0428 -0.0254 -0.0007 -0.0029 0.0077 110 N6 2px 0.0355 0.0745 -0.0023 -0.0023 0.0105 -0.0337 0.0247 0.0379 0.0041 -0.0319 111 N6 2px 0.1161 0.4178 -0.0519 -0.0755 0.1748 -0.3385 -0.2888 0.3171 0.0480 -0.1840 112 N6 2pz 0.0339 0.0141 0.0870 -0.0453 -0.0489 -0.0092 -0.0063 -0.0740 -0.0087 -0.0366 113 N6 2pz 0.3419 0.0414 0.5192 -0.5016 -0.2288 -0.1646 -0.3738 -0.6175 -0.2579 0.0919 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2311 0.2635 0.2894 0.2915 0.3294 0.3899 0.6415 0.7142 0.7505 0.7994 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0049 0.0010 0.0710 -0.0066 -0.0466 0.0194 0.0262 0.0024 -0.0003 -0.0011 2 FE1 1s -0.0053 0.0065 0.1254 -0.0096 -0.0860 0.0434 0.0871 0.0029 -0.0002 0.0598 3 FE1 1s -0.0375 -0.0168 0.3282 -0.0391 -0.2028 0.0544 -0.0465 0.0183 -0.0018 -0.2753 4 FE1 1s 0.6349 0.1965 -2.3320 0.5821 1.2972 -1.1833 0.7825 -0.0874 -0.0545 1.3208 5 FE1 1s -3.5117 -2.1177 -1.6007 0.3863 0.8367 13.1989 -0.0377 -0.0593 0.3167 -3.9348 6 FE1 1s -0.1027 -0.1071 -0.1760 -0.2524 0.2864 0.8043 -0.1094 -0.1047 0.0134 0.0757 7 FE1 2px 0.0020 0.0102 -0.0074 -0.0046 -0.0124 0.0030 0.0017 0.0152 -0.0074 0.0015 8 FE1 2px 0.0147 0.0745 -0.0545 -0.0335 -0.0909 0.0219 0.0130 0.1135 -0.0557 0.0113 9 FE1 2px 0.0230 0.0595 -0.0376 -0.0474 -0.0910 0.0165 -0.0060 -0.0709 0.0386 -0.0077 10 FE1 2px -0.6186 -0.3069 0.9405 1.0712 1.8092 -0.3179 0.0478 0.4707 0.0489 0.0246 11 FE1 2px 0.0545 -0.8571 0.4383 0.2276 0.7355 -0.4659 -0.0428 -0.6802 0.0553 -0.0241 12 FE1 2pz -0.0007 -0.0025 -0.0145 0.0020 0.0074 0.0099 0.0160 0.0000 -0.0011 0.0132 13 FE1 2pz -0.0048 -0.0181 -0.1058 0.0149 0.0544 0.0727 0.1195 -0.0003 -0.0079 0.0992 14 FE1 2pz -0.0074 0.0000 -0.1446 -0.0013 0.0885 0.0184 -0.0776 -0.0084 0.0080 0.0158 15 FE1 2pz -0.1193 -0.1868 3.0345 0.5502 -2.2149 -0.2637 0.2767 -0.0201 0.0803 -0.6162 16 FE1 2pz 0.6909 0.4938 0.4276 0.1606 -0.4400 -3.2573 -0.2151 0.2396 -0.0917 -0.0405 17 FE1 3d0 -0.0103 0.0015 -0.0388 -0.0549 0.0642 0.0694 -0.1516 -0.0074 0.0026 0.3194 18 FE1 3d0 -0.0070 -0.0130 0.0266 -0.0525 0.0256 -0.0012 0.2449 0.0133 -0.0079 -0.5864 19 FE1 3d0 0.7365 1.0305 -1.6802 -0.3123 0.8757 -2.6284 -0.7914 0.2485 -0.1799 1.9788 20 FE1 3d1+ 0.0733 -0.0268 0.0200 -0.0158 -0.0090 -0.0020 -0.0264 -0.1365 0.1176 -0.0439 21 FE1 3d1+ 0.0425 -0.0267 -0.0025 0.0007 0.0362 -0.0148 0.0627 0.4658 -0.3143 0.1070 22 FE1 3d1+ -1.8552 0.6070 -0.7481 -0.8302 -1.5439 -0.1123 -0.0485 -1.1465 0.2932 -0.0256 23 FE1 3d2+ 0.0693 0.0480 -0.0023 0.0114 0.0175 0.0005 0.0028 0.0516 0.0591 -0.0040 24 FE1 3d2+ 0.0927 0.0588 -0.0219 0.0116 -0.0202 0.0403 -0.0204 -0.2244 -0.0341 -0.0064 25 FE1 3d2+ -2.1753 -1.5789 0.3006 -0.0701 0.2959 -0.5303 0.0440 -0.1330 -0.1141 0.0810 26 FE1 4f0 0.0003 0.0014 0.0000 -0.0032 0.0015 -0.0013 -0.0024 -0.0004 0.0000 0.0054 27 FE1 4f1+ -0.0008 0.0016 -0.0004 -0.0018 -0.0022 -0.0007 -0.0004 -0.0012 0.0019 0.0000 28 FE1 4f2+ -0.0006 -0.0027 0.0004 0.0012 0.0023 -0.0005 0.0001 0.0016 0.0002 -0.0001 29 FE1 4f3+ 0.0009 0.0005 0.0023 -0.0003 -0.0015 -0.0007 0.0007 0.0000 -0.0001 -0.0001 30 FE2 1s 0.0046 0.0167 -0.0023 -0.0724 0.0509 -0.0285 0.0250 -0.0032 -0.0012 0.0105 31 FE2 1s 0.0050 0.0307 -0.0031 -0.1308 0.0947 -0.0640 0.0981 -0.0130 0.0059 0.0255 32 FE2 1s 0.0341 0.0703 -0.0156 -0.3223 0.2170 -0.0786 -0.1102 0.0153 -0.0412 0.0369 33 FE2 1s -0.3396 -0.6803 -0.1261 2.3782 -1.2893 1.1675 1.2918 -0.1944 0.2800 -1.0806 34 FE2 1s 3.3169 2.2075 1.4158 -0.3600 -0.9394 -13.2083 -0.3645 0.2174 -0.4042 3.7606 35 FE2 1s 0.1443 0.0978 0.4316 0.0191 -0.2633 -0.8336 -0.0898 0.0751 -0.0074 -0.0584 36 FE2 2px -0.0045 0.0024 0.0082 0.0080 0.0123 -0.0018 0.0011 -0.0071 -0.0166 -0.0009 37 FE2 2px -0.0327 0.0178 0.0599 0.0586 0.0908 -0.0135 0.0081 -0.0536 -0.1248 -0.0069 38 FE2 2px -0.0318 0.0082 0.0692 0.0448 0.0972 -0.0096 -0.0022 0.0329 0.0775 0.0030 39 FE2 2px 0.4885 0.6599 -1.1794 -0.7143 -1.7783 0.3909 -0.0436 -0.4368 -0.2128 -0.0077 40 FE2 2px 0.2955 -0.5226 -0.5771 -0.7009 -0.7768 -0.0698 0.0128 0.4954 0.4647 -0.0124 41 FE2 2pz -0.0023 0.0029 -0.0014 -0.0119 0.0087 0.0134 -0.0205 0.0015 -0.0026 0.0100 42 FE2 2pz -0.0170 0.0211 -0.0101 -0.0870 0.0640 0.0993 -0.1530 0.0113 -0.0197 0.0754 43 FE2 2pz -0.0068 0.0237 -0.0362 -0.1245 0.0999 0.0350 0.0729 -0.0053 -0.0010 -0.0647 44 FE2 2pz 0.0106 -0.6447 1.4044 2.4513 -2.3322 -0.7111 0.2288 -0.0397 0.1399 -0.5410 45 FE2 2pz 0.7401 0.4811 0.6928 -0.0729 -0.3943 -3.0657 0.2708 -0.0045 0.0135 0.6463 46 FE2 3d0 0.0250 0.0050 0.0814 0.0227 -0.0590 -0.1238 -0.1492 -0.0057 0.0188 0.2777 47 FE2 3d0 0.0394 -0.0008 0.0538 -0.0307 -0.0137 0.0097 0.2368 0.0117 -0.0339 -0.4728 48 FE2 3d0 -1.3475 -0.7056 0.4423 1.3803 -1.0848 3.2359 -0.2305 -0.0536 0.2080 -0.7275 49 FE2 3d1+ 0.0603 0.0981 0.0095 0.0790 -0.0045 0.0331 0.0120 -0.0707 -0.2518 -0.0386 50 FE2 3d1+ 0.0303 0.0814 0.0117 0.0414 0.0325 0.0239 -0.0125 0.1666 0.5686 0.0621 51 FE2 3d1+ -1.5975 -0.3382 -1.1256 -1.0115 -1.5581 -0.6970 0.0410 -0.7448 -0.7968 0.0040 52 FE2 3d2+ -0.0654 0.0824 -0.0048 0.0317 -0.0003 -0.0765 0.0033 -0.1069 0.0325 0.0599 53 FE2 3d2+ -0.0951 0.0708 0.0069 0.0487 0.0247 0.0348 0.0046 0.1803 0.0199 -0.1087 54 FE2 3d2+ 2.2505 -0.8854 -0.2952 -0.4281 -0.5698 0.8257 -0.0776 0.3428 -0.0674 0.0274 55 FE2 4f0 0.0008 -0.0002 -0.0037 0.0005 0.0012 -0.0021 0.0019 0.0001 -0.0004 -0.0018 56 FE2 4f1+ 0.0003 0.0006 0.0020 0.0007 0.0025 -0.0008 -0.0002 0.0002 0.0025 0.0000 57 FE2 4f2+ -0.0011 0.0016 0.0021 0.0009 0.0028 0.0000 0.0000 0.0008 0.0005 0.0002 58 FE2 4f3+ -0.0007 0.0004 -0.0003 -0.0020 0.0019 0.0008 0.0004 -0.0001 -0.0003 -0.0008 59 H1 1s 0.0163 -0.0153 0.0405 -0.0656 0.0031 -0.0057 0.0858 -0.0534 0.1451 -0.0780 60 H1 1s 0.2819 -0.5840 1.1852 -1.6612 0.0342 -0.0701 -0.2919 0.0454 -0.1820 0.1042 61 H23 1s -0.0335 0.0245 0.0416 -0.0424 -0.0115 0.0952 0.2017 0.0881 -0.2080 -0.2124 62 H23 1s -0.3114 0.9568 1.5978 -1.5341 0.0895 0.2217 -0.6378 -0.0078 0.1640 0.2828 63 O1 1s 0.0192 -0.0694 -0.0145 0.0008 -0.0041 -0.0204 -0.0245 -0.0073 0.0084 0.0170 64 O1 1s -0.1997 1.0472 0.0153 0.3522 0.0686 0.1456 -0.0138 -0.0892 0.2213 -0.1182 65 O1 2px -0.0125 0.0258 -0.1842 0.2340 -0.0045 -0.0187 0.0660 -0.0314 0.0773 -0.0040 66 O1 2px -0.0526 0.0045 -0.5706 0.6737 -0.0383 -0.0082 -0.0224 -0.0295 0.0937 0.0452 67 O1 2px -0.5314 1.9811 -1.0234 1.9133 0.0475 0.3794 0.1881 0.0156 0.0106 0.0592 68 O1 2pz 0.0693 0.0423 -0.0008 0.0127 -0.2165 0.0212 -0.0043 0.0498 0.0098 -0.0035 69 O1 2pz 0.1696 0.1178 -0.0632 -0.0483 -0.6255 -0.0261 0.0299 0.0210 0.0234 -0.1058 70 O1 2pz 2.8784 1.0815 -0.7852 -0.8446 -0.0342 -2.5803 -0.2314 0.7530 -0.0057 1.5495 71 O1 3d0 -0.0006 -0.0063 0.0014 -0.0008 -0.0007 0.0045 -0.0254 0.0022 -0.0090 0.0268 72 O1 3d1+ -0.0005 0.0016 0.0061 0.0053 -0.0163 -0.0039 0.0034 0.0204 0.0090 -0.0106 73 O1 3d2+ -0.0006 0.0065 -0.0018 0.0037 0.0005 0.0030 0.0223 -0.0123 0.0346 -0.0266 74 O23 1s 0.0008 0.0455 -0.0218 0.0592 0.0024 -0.0337 -0.0422 -0.0072 0.0118 0.0459 75 O23 1s 0.1118 -0.8549 -0.1893 -0.1571 -0.0459 -0.0946 -0.0301 0.1600 -0.2793 -0.2157 76 O23 2px -0.0312 0.0749 0.1552 -0.1491 0.0068 0.0439 -0.0605 0.0648 -0.2627 0.0015 77 O23 2px -0.0324 0.0267 0.3852 -0.4099 0.0099 0.0724 0.0081 -0.1248 0.4142 -0.0795 78 O23 2px -0.4141 0.8545 1.1737 -0.6768 -0.0172 0.7746 -0.2602 0.3042 -0.4217 -0.0525 79 O23 2py -0.0171 0.1129 0.2435 -0.2636 0.0229 0.0136 -0.1715 -0.0587 0.2219 0.0138 80 O23 2py -0.0277 0.1867 0.5603 -0.6436 0.0387 0.0355 0.0794 0.0806 -0.2393 -0.1657 81 O23 2py -0.2034 2.0917 1.6404 -1.2512 0.2667 -0.0432 -0.3337 -0.1920 0.1934 -0.1035 82 O23 2pz -0.0509 -0.0735 0.2198 0.1868 -0.0574 -0.0080 -0.0074 -0.0310 -0.0017 0.0085 83 O23 2pz -0.0902 -0.1453 0.5286 0.4303 -0.0323 -0.1753 0.0481 0.0231 0.0113 -0.2740 84 O23 2pz 0.1698 1.2095 -0.4164 -0.9065 1.5264 -7.7168 -0.3045 -0.7077 -0.4931 3.3043 85 O23 3d2- 0.0000 -0.0172 -0.0181 0.0086 -0.0024 0.0021 0.0504 0.0115 -0.0191 -0.0562 86 O23 3d1- -0.0154 0.0053 -0.0308 -0.0224 0.0134 0.0122 -0.0039 0.0428 0.0140 0.0378 87 O23 3d0 0.0015 0.0119 0.0047 -0.0036 0.0034 -0.0121 -0.0598 -0.0046 0.0143 0.0792 88 O23 3d1+ 0.0235 0.0010 -0.0072 -0.0027 0.0270 0.0235 -0.0062 -0.0091 -0.0153 0.0022 89 O23 3d2+ 0.0069 -0.0134 0.0032 -0.0124 0.0019 -0.0217 -0.0332 -0.0247 0.0727 0.0415 90 N12 1s 0.0181 -0.0428 -0.0088 0.0124 0.0397 -0.0107 0.0621 0.0724 -0.0336 0.0817 91 N12 2px 0.0863 0.0392 -0.0264 0.0072 0.0787 -0.0838 -0.2474 -0.0353 0.0222 -0.2540 92 N12 2px 1.1608 0.8673 0.1395 0.1719 -0.0554 -0.2530 0.2476 0.6759 -0.2448 0.5776 93 N12 2py -0.0410 -0.0301 -0.0877 -0.0154 0.0804 -0.1576 -0.4832 -0.3904 0.1863 -0.5127 94 N12 2py -1.0341 0.0076 0.1911 0.0152 -0.2734 -0.9148 0.3591 0.3580 -0.1853 1.0014 95 N12 2pz 0.0763 -0.0765 -0.0357 0.0031 0.0798 -0.0405 -0.2415 -0.2696 0.0954 -0.3214 96 N12 2pz 0.3613 -0.2392 0.6661 0.1690 0.1035 0.6938 0.8130 0.4737 -0.1737 0.4261 97 N3 1s -0.0053 0.0408 -0.0291 -0.0085 -0.0186 0.0068 0.0150 -0.0772 0.0296 0.0275 98 N3 2px -0.0342 -0.0396 0.0536 0.0112 -0.0215 0.0760 0.1666 -0.2334 0.0981 0.1307 99 N3 2px -0.6584 -0.0775 -0.0499 -0.0159 0.1559 0.3475 -0.0137 0.4809 -0.1691 -0.3508 100 N3 2pz -0.0575 0.0552 -0.0435 -0.0286 0.0005 -0.0910 -0.1278 0.4517 -0.1508 -0.2161 101 N3 2pz -0.3873 -0.3478 0.2502 -0.1630 -0.3400 0.2588 0.4264 -1.0387 0.3206 0.3026 102 N45 1s 0.0003 -0.0416 -0.0216 -0.0057 -0.0456 -0.0187 0.0710 -0.0454 -0.0650 -0.0248 103 N45 2px -0.0775 0.0018 0.0017 0.0365 -0.0770 0.1152 -0.2980 0.0343 -0.0238 0.0655 104 N45 2px -1.2683 0.4386 -0.1167 -0.0581 0.1793 0.3206 0.3048 -0.4918 -0.5271 -0.2026 105 N45 2py 0.0129 -0.0697 0.0152 0.0908 -0.1036 0.2283 -0.5294 0.2844 0.3695 0.1341 106 N45 2py 0.7016 -0.0305 -0.1961 -0.0831 0.1970 1.5454 0.4313 -0.2133 -0.2895 -0.3524 107 N45 2pz 0.0256 0.0821 0.0051 -0.0513 0.0779 -0.0025 0.2798 -0.1926 -0.2352 -0.0833 108 N45 2pz 0.0327 -0.2413 0.2241 0.4750 -0.0478 0.9738 -0.7618 0.4466 0.4727 0.1584 109 N6 1s 0.0016 0.0260 0.0250 0.0383 0.0259 0.0035 0.0339 0.0352 0.0807 -0.0126 110 N6 2px 0.0447 -0.0106 -0.0378 -0.0900 0.0218 -0.0657 0.2986 0.1716 0.4356 -0.0792 111 N6 2px 0.6904 0.2414 0.1691 0.1806 -0.1239 -0.4490 -0.2709 -0.3242 -0.7052 0.2012 112 N6 2pz -0.0635 -0.0416 -0.0431 -0.0674 -0.0108 -0.0242 0.1334 0.1635 0.2903 -0.0343 113 N6 2pz -0.6868 0.0433 -0.1467 0.1275 -0.3900 0.2336 -0.3687 -0.3667 -0.5786 0.0971 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8181 0.8809 0.9555 1.0707 1.0781 1.1681 1.1836 1.1936 1.2213 1.2432 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0067 -0.0031 0.0005 -0.0039 -0.0086 0.0039 -0.0225 -0.0487 -0.0060 -0.0187 2 FE1 1s -0.0029 -0.0070 -0.0074 -0.0092 -0.0145 0.0067 -0.0560 -0.1212 -0.0118 -0.0380 3 FE1 1s -0.0874 -0.0144 0.0380 -0.0184 -0.0613 0.0227 -0.0621 -0.1395 -0.0327 -0.0971 4 FE1 1s 1.5117 0.2951 -0.2916 0.6294 0.9031 -0.0033 0.3830 1.0428 0.1084 0.4194 5 FE1 1s -4.9930 -1.6427 1.1720 0.0304 -0.5797 0.1195 0.4611 1.6550 -0.0247 0.0608 6 FE1 1s 0.0401 0.0198 0.0064 0.0099 -0.2140 0.0526 -0.0825 -0.1358 0.0688 0.2440 7 FE1 2px -0.0003 -0.0069 0.0043 -0.0008 -0.0031 0.0003 0.0013 -0.0015 -0.0022 0.0085 8 FE1 2px -0.0023 -0.0517 0.0324 -0.0062 -0.0234 0.0021 0.0098 -0.0113 -0.0171 0.0650 9 FE1 2px 0.0052 0.0185 -0.0118 0.0128 0.0036 -0.0147 -0.0248 0.0285 0.0110 -0.0451 10 FE1 2px -0.0114 0.0918 -0.2325 -0.2764 0.1113 0.4076 -0.0314 -0.1947 -0.0675 -0.0711 11 FE1 2px 0.0363 0.3565 -0.0048 0.2228 0.0690 -0.3736 -0.0274 -0.0097 0.0917 -0.1629 12 FE1 2pz 0.0140 0.0012 -0.0037 -0.0030 0.0026 -0.0028 0.0015 -0.0008 -0.0030 -0.0057 13 FE1 2pz 0.1053 0.0093 -0.0277 -0.0230 0.0198 -0.0213 0.0110 -0.0067 -0.0225 -0.0435 14 FE1 2pz -0.0736 -0.0093 0.0101 0.0149 0.0014 0.0048 0.0308 0.0846 0.0281 0.0649 15 FE1 2pz -0.6707 -0.0691 0.1142 -0.2408 -0.5919 0.1730 -0.7121 -1.5870 -0.1470 -0.5174 16 FE1 2pz 0.7083 0.1986 -0.1285 -0.1446 0.2804 -0.1055 -0.0175 -0.2300 -0.0759 -0.3742 17 FE1 3d0 -0.2410 -0.0459 -0.0078 0.0627 0.0562 0.0603 -0.1412 -0.2856 -0.0151 -0.0670 18 FE1 3d0 0.4393 0.0802 0.0162 -0.0861 -0.0704 -0.1405 0.3721 0.7807 0.0291 0.1809 19 FE1 3d0 0.9268 0.2208 -0.4054 -0.2872 0.5236 -0.2034 -0.0094 -0.4388 -0.0566 -0.4806 20 FE1 3d1+ 0.0270 -0.2629 -0.2073 -0.1713 0.2129 0.1194 0.1147 -0.1032 0.2214 0.1821 21 FE1 3d1+ -0.0497 0.4588 0.4657 0.3916 -0.4872 -0.2836 -0.3279 0.2916 -0.4414 -0.3799 22 FE1 3d1+ 0.1157 -0.3543 -0.7276 0.1502 -0.1074 0.0613 0.0067 0.1264 0.3235 0.4517 23 FE1 3d2+ 0.0316 -0.2945 -0.3419 0.2127 -0.2685 -0.0022 0.0579 0.0459 -0.1071 -0.0732 24 FE1 3d2+ -0.0702 0.6483 0.6997 -0.4623 0.6109 -0.0254 -0.1186 -0.1381 0.2286 0.1258 25 FE1 3d2+ 0.1822 -0.9517 -0.9594 0.3511 -0.5927 0.1191 -0.3395 0.2000 0.1085 0.1557 26 FE1 4f0 -0.0011 0.0005 -0.0009 0.0008 0.0008 -0.0011 0.0029 0.0052 -0.0013 -0.0013 27 FE1 4f1+ 0.0009 -0.0016 0.0008 0.0008 0.0000 -0.0012 -0.0027 0.0009 -0.0007 -0.0022 28 FE1 4f2+ 0.0001 -0.0023 -0.0007 -0.0020 0.0016 -0.0028 -0.0050 -0.0004 -0.0008 0.0011 29 FE1 4f3+ 0.0009 0.0007 0.0000 0.0012 -0.0010 0.0012 -0.0026 -0.0054 -0.0015 -0.0029 30 FE2 1s 0.0099 0.0046 -0.0045 -0.0035 0.0027 -0.0114 0.0254 0.0458 0.0025 0.0146 31 FE2 1s -0.0319 0.0031 -0.0092 -0.0054 0.0055 -0.0266 0.0617 0.1142 0.0047 0.0259 32 FE2 1s 0.2713 0.0485 -0.0215 -0.0318 0.0084 -0.0428 0.0791 0.1277 0.0149 0.0910 33 FE2 1s -1.3935 -0.2881 0.2847 0.8022 0.1530 0.5459 -0.7009 -0.7930 -0.0678 -0.2499 34 FE2 1s 4.9280 1.5111 -1.1294 0.1740 0.9768 -0.0402 -0.4883 -1.6653 -0.0527 -0.1291 35 FE2 1s -0.0172 0.0201 -0.0134 -0.1344 0.0241 -0.0905 0.1046 0.1284 -0.0483 -0.2244 36 FE2 2px -0.0002 -0.0087 -0.0003 -0.0022 0.0005 -0.0024 0.0021 -0.0025 -0.0046 0.0041 37 FE2 2px -0.0016 -0.0657 -0.0025 -0.0166 0.0041 -0.0184 0.0157 -0.0189 -0.0354 0.0311 38 FE2 2px 0.0082 0.0238 -0.0081 0.0116 0.0000 0.0014 -0.0315 0.0080 0.0302 -0.0293 39 FE2 2px -0.0678 0.0656 0.2171 -0.2600 0.0232 0.3304 0.0798 0.2647 -0.1147 0.1597 40 FE2 2px -0.0346 0.3428 -0.0895 0.1810 0.0932 -0.3383 0.0291 -0.0995 0.4132 -0.0571 41 FE2 2pz 0.0123 0.0020 -0.0017 0.0014 0.0022 0.0001 0.0002 0.0006 -0.0010 -0.0026 42 FE2 2pz 0.0926 0.0151 -0.0131 0.0111 0.0167 0.0011 0.0009 0.0042 -0.0074 -0.0204 43 FE2 2pz 0.0183 0.0043 0.0046 -0.0099 -0.0065 -0.0181 0.0388 0.0721 0.0085 0.0434 44 FE2 2pz -0.7135 -0.1460 0.1370 0.4540 -0.0274 0.4891 -0.8734 -1.4810 -0.1088 -0.4308 45 FE2 2pz 0.2591 0.2103 -0.1568 0.0158 0.1456 -0.0276 -0.0189 -0.1445 -0.0729 -0.2837 46 FE2 3d0 -0.3009 -0.0354 -0.0034 0.0679 0.0984 -0.0262 0.1267 0.2878 -0.0154 0.0507 47 FE2 3d0 0.5566 0.0748 0.0024 -0.0862 -0.1746 0.0990 -0.3569 -0.7754 0.0226 -0.1434 48 FE2 3d0 -2.5437 -0.6283 0.4105 -0.0858 -0.3179 0.0445 0.0556 0.3600 0.0902 0.3268 49 FE2 3d1+ -0.0761 0.1946 -0.1883 0.0353 0.0304 -0.2097 0.0550 -0.0914 0.1433 0.1299 50 FE2 3d1+ 0.1329 -0.2974 0.4375 -0.0715 -0.0562 0.3899 0.0368 0.1375 -0.2610 -0.2295 51 FE2 3d1+ -0.0610 0.4032 -0.7355 0.0849 -0.0724 0.0273 0.1227 0.0235 -0.1401 0.6112 52 FE2 3d2+ 0.1000 -0.2789 0.3964 0.0486 -0.0590 -0.0965 0.1434 -0.0941 0.0875 -0.0403 53 FE2 3d2+ -0.1833 0.6258 -0.7951 -0.0777 0.1376 0.1126 -0.2493 0.1711 -0.1128 0.1494 54 FE2 3d2+ 0.1019 -1.1068 1.1139 -0.1436 -0.0910 -0.1400 -0.2148 0.2130 0.2736 -0.5699 55 FE2 4f0 0.0057 0.0009 -0.0007 -0.0002 0.0005 -0.0008 0.0025 0.0057 -0.0008 -0.0003 56 FE2 4f1+ 0.0006 -0.0012 -0.0016 0.0002 0.0018 -0.0015 -0.0013 -0.0002 0.0026 0.0021 57 FE2 4f2+ 0.0000 0.0023 -0.0007 0.0018 -0.0011 0.0032 0.0042 -0.0025 0.0009 -0.0031 58 FE2 4f3+ 0.0007 0.0001 0.0001 0.0001 0.0007 -0.0010 0.0028 0.0056 0.0005 0.0033 59 H1 1s 0.0841 0.0246 -0.0293 0.0733 0.4488 0.7584 -0.4271 0.3128 -0.3500 -0.0354 60 H1 1s -0.1508 0.2893 0.0268 0.1482 -0.8464 -1.8112 0.7510 -0.6188 0.7777 -0.0565 61 H23 1s 0.0938 -0.1280 0.1145 1.3755 0.8187 -0.1779 0.1599 -0.1395 0.1196 0.0504 62 H23 1s -0.1729 -0.0983 -0.1738 -3.1531 -1.5981 0.6380 -0.1506 0.2118 -0.5921 -0.1211 63 O1 1s -0.0080 0.0115 -0.0072 -0.0674 0.0565 0.1367 0.0204 -0.0028 -0.0242 0.0342 64 O1 1s 0.1053 0.0899 -0.0140 0.0577 0.0899 0.1839 -0.1053 0.0769 -0.1679 -0.0011 65 O1 2px 0.0343 -0.0617 -0.0087 -0.1016 -0.0663 -0.1580 0.0659 -0.0701 0.2074 -0.0261 66 O1 2px -0.0905 -0.0052 -0.0052 -0.1473 0.2595 0.4014 0.0632 0.0096 -0.1854 0.1592 67 O1 2px -0.1203 -0.2100 -0.0060 -0.3840 0.6092 1.3729 -0.4305 0.3696 -0.6294 0.1361 68 O1 2pz -0.0074 0.0008 -0.0744 0.0367 -0.0457 -0.0127 0.0297 0.1674 -0.0554 0.0466 69 O1 2pz -0.1294 -0.0003 0.0907 0.0844 -0.1605 0.0744 -0.1838 -0.1958 -0.1565 -0.2878 70 O1 2pz 1.9111 0.4589 0.3284 -0.2140 0.5301 -0.1501 -0.0223 -0.4528 0.1418 -0.1870 71 O1 3d0 -0.0363 0.0306 -0.0007 -0.0029 -0.0010 -0.0567 0.0102 -0.0175 0.0371 0.0057 72 O1 3d1+ -0.0154 0.0020 -0.0008 0.0273 -0.0452 0.0196 -0.0384 -0.0015 -0.0536 -0.0411 73 O1 3d2+ 0.0289 -0.0047 -0.0047 -0.0013 0.0695 0.1181 -0.0723 0.0499 -0.0320 -0.0067 74 O23 1s -0.0104 -0.0048 -0.0038 0.1166 -0.0573 -0.1281 -0.0456 0.0134 0.0515 -0.0172 75 O23 1s 0.1596 -0.0774 0.0445 0.4244 0.2737 -0.0670 0.0029 -0.0402 0.1281 -0.0025 76 O23 2px -0.0745 0.1946 0.0395 0.2402 0.1015 0.6434 0.8251 -0.2671 -0.0838 -0.0315 77 O23 2px 0.1526 -0.2350 -0.0528 -0.3583 -0.0230 -0.9326 -1.3194 0.4260 0.2159 0.0278 78 O23 2px 0.2033 -1.5740 0.1251 -1.2066 -0.8396 1.0616 0.1458 0.1645 -0.5429 -0.0221 79 O23 2py 0.0326 -0.2309 0.0084 0.3655 0.3544 -0.2818 -0.5577 0.1790 0.2744 0.0523 80 O23 2py 0.0483 0.2466 -0.0066 -0.6584 -0.2239 0.6627 1.0505 -0.3950 -0.5228 0.0075 81 O23 2py 0.0923 0.9304 -0.1612 -1.6153 -0.5903 0.2936 -0.1952 0.1067 -0.3080 0.1363 82 O23 2pz 0.0036 -0.0127 0.1108 -0.0798 0.1141 -0.1214 0.2996 0.5592 0.2301 0.5332 83 O23 2pz -0.2736 -0.0704 -0.0916 -0.0213 -0.0085 0.2012 -0.5427 -1.3410 -0.2177 -0.9785 84 O23 2pz 4.1595 1.2601 -1.6660 0.2842 0.3865 -0.0861 -0.0352 -0.4041 0.0403 0.8127 85 O23 3d2- 0.0541 -0.0615 0.0184 0.1942 0.0851 0.0021 0.0959 -0.0456 -0.0007 0.0004 86 O23 3d1- 0.0366 0.0129 0.0459 0.0174 -0.0264 -0.0100 0.0278 0.1449 -0.0458 0.0074 87 O23 3d0 -0.0566 -0.0411 -0.0053 -0.0619 -0.0579 0.0275 0.0057 0.0064 -0.0346 -0.0130 88 O23 3d1+ 0.0061 -0.0088 -0.1024 0.0151 -0.0155 -0.0054 0.0180 0.0814 -0.0311 0.0101 89 O23 3d2+ 0.0012 -0.1013 -0.0073 -0.1041 -0.0675 0.0995 0.0865 -0.0200 0.0035 -0.0151 90 N12 1s 0.0449 -0.0163 -0.0085 -0.0076 0.0035 0.0033 -0.0096 0.0092 0.0054 0.0184 91 N12 2px -0.1626 0.1116 0.1382 0.1168 -0.1713 0.2109 -0.1056 -0.0038 0.4679 -0.1573 92 N12 2px 0.2516 0.2098 0.1552 -0.1054 0.0840 -0.1537 0.1235 -0.1671 -0.4502 0.0204 93 N12 2py -0.2743 0.0344 -0.0662 0.1001 -0.0653 -0.1880 0.0400 -0.2129 -0.3906 0.1767 94 N12 2py 0.5773 -0.2012 -0.4611 -0.0680 -0.1689 0.1388 -0.3608 -0.0661 0.2307 -0.1575 95 N12 2pz -0.1250 0.0839 0.1067 0.0856 -0.0143 -0.0104 0.1286 0.2882 -0.0565 -0.4356 96 N12 2pz 0.3420 0.0098 0.0719 0.0740 -0.1100 0.1661 -0.0368 -0.0362 -0.0064 0.5951 97 N3 1s 0.0189 0.0307 -0.0074 0.0138 -0.0046 -0.0001 0.0113 0.0014 0.0015 0.0019 98 N3 2px 0.1101 0.0447 -0.1583 -0.1387 0.3545 -0.3297 0.1979 -0.0516 -0.2678 -0.4334 99 N3 2px -0.2326 -0.2130 0.0098 0.2539 -0.4627 0.2677 -0.2249 0.3124 0.0922 0.3974 100 N3 2pz -0.1101 -0.2258 -0.0100 -0.2721 0.3557 -0.1420 0.0416 -0.0556 -0.0632 -0.1577 101 N3 2pz 0.2957 0.2926 -0.1636 0.4084 -0.3342 0.0771 -0.0511 0.1693 0.2086 0.4461 102 N45 1s -0.0703 -0.0459 0.0132 -0.0083 -0.0090 0.0050 -0.0209 0.0064 -0.0101 -0.0048 103 N45 2px 0.2068 0.1338 -0.1087 0.0215 0.0232 0.0666 0.0866 0.1774 0.6053 -0.4345 104 N45 2px -0.6230 -0.0136 -0.1466 -0.0336 -0.0862 -0.0520 0.1171 -0.0755 -0.5137 0.5638 105 N45 2py 0.4097 0.1763 0.0662 0.0206 0.0625 -0.2093 0.2222 -0.0223 -0.4264 0.2619 106 N45 2py -1.0282 -0.6688 0.5060 -0.2479 -0.1703 0.0082 -0.1877 0.4453 0.3710 -0.2441 107 N45 2pz -0.3059 -0.2106 0.1348 -0.1283 -0.0129 -0.0784 0.0637 0.2792 -0.3055 -0.0507 108 N45 2pz 0.1962 0.0952 0.0604 0.0137 0.0046 -0.0724 -0.0424 -0.0969 0.3827 0.1816 109 N6 1s -0.0356 0.0255 -0.0004 0.0066 0.0009 -0.0015 0.0147 -0.0109 0.0111 -0.0045 110 N6 2px -0.2443 0.1281 0.0682 0.0598 0.0084 -0.0975 0.0883 -0.1825 0.0064 0.2782 111 N6 2px 0.5910 -0.1964 0.1025 -0.0417 0.0556 0.0507 -0.2279 -0.0040 -0.0519 -0.2603 112 N6 2pz -0.1530 0.1054 -0.0843 0.0113 -0.0278 0.0055 0.1393 0.1057 0.2194 -0.3883 113 N6 2pz 0.0960 -0.1066 -0.0630 -0.0671 -0.0648 0.0666 -0.0051 0.0006 -0.2101 0.5688 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2563 1.2601 1.2870 1.2897 1.3092 1.3503 1.3714 1.4445 1.5579 2.0759 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0014 0.0020 -0.0086 0.0038 -0.0037 0.0182 0.0129 -0.0002 0.0214 -0.0559 2 FE1 1s 0.0106 0.0046 -0.0287 -0.0001 -0.0263 0.0746 0.0310 0.0186 0.0173 -0.2033 3 FE1 1s -0.0730 0.0070 0.0100 0.0573 0.0717 -0.0928 0.0412 -0.0993 0.2527 0.1129 4 FE1 1s 0.0601 -0.0410 -0.3014 -0.3560 -0.4252 0.4752 -0.1597 0.5654 -1.5728 0.2904 5 FE1 1s -0.5409 -0.1208 0.4996 -0.3772 0.3975 -4.4485 -2.3041 -2.9382 -0.2862 0.2093 6 FE1 1s 0.1845 -0.0068 0.0411 -0.1061 -0.0931 -0.2536 -0.0961 -0.1222 0.0679 -0.0246 7 FE1 2px -0.0024 0.0007 0.0014 -0.0045 0.0081 -0.0162 0.0349 0.0024 -0.0127 -0.0084 8 FE1 2px -0.0183 0.0052 0.0105 -0.0348 0.0623 -0.1250 0.2687 0.0190 -0.0988 -0.0663 9 FE1 2px 0.0282 0.0036 -0.0172 0.0369 -0.0455 0.1357 -0.2258 -0.0610 0.0975 0.0786 10 FE1 2px -0.2539 0.0208 0.0365 -0.0614 0.0404 -0.8037 0.1475 0.9903 -0.1260 -0.0174 11 FE1 2px -0.0812 -0.3737 0.2765 -0.0972 -0.1297 0.1175 0.2229 -0.0979 -0.0367 0.0041 12 FE1 2pz -0.0032 -0.0015 0.0005 0.0011 0.0006 -0.0110 -0.0031 -0.0114 0.0162 -0.0518 13 FE1 2pz -0.0248 -0.0112 0.0041 0.0088 0.0047 -0.0847 -0.0235 -0.0880 0.1257 -0.4099 14 FE1 2pz 0.0229 -0.0010 0.0022 -0.0254 -0.0103 0.0281 -0.0203 0.0644 -0.1946 0.4889 15 FE1 2pz -0.0743 0.0301 -0.0870 0.2612 0.1483 0.2612 0.3948 -0.2105 1.0528 -0.3606 16 FE1 2pz -0.0481 0.0516 0.1413 0.3857 0.2852 1.0041 0.4242 0.5719 -0.0505 0.0420 17 FE1 3d0 0.0293 0.0443 -0.0010 0.0620 0.0125 0.2332 0.1290 0.1153 0.0801 0.0214 18 FE1 3d0 -0.0757 -0.0994 0.0181 -0.1589 -0.0341 -0.6435 -0.3363 -0.3138 -0.1722 -0.0605 19 FE1 3d0 -0.0861 -0.0167 0.1766 0.4250 0.3241 1.0123 0.2061 0.5275 -0.9102 0.0199 20 FE1 3d1+ -0.1299 -0.0417 -0.0158 -0.0268 0.0820 -0.0276 0.0699 -0.0106 -0.0058 -0.0254 21 FE1 3d1+ 0.3435 0.1092 -0.0393 0.0926 -0.1975 0.2659 -0.4053 -0.1232 0.0852 0.0671 22 FE1 3d1+ -0.4625 -0.2439 0.3178 0.2652 0.0166 0.4571 0.2618 -0.5481 0.0089 -0.1000 23 FE1 3d2+ 0.0138 0.0465 0.0690 0.0880 -0.0890 0.0477 -0.0032 -0.0329 -0.0039 0.0070 24 FE1 3d2+ -0.0546 -0.1318 -0.1114 -0.2508 0.2272 -0.2451 0.1628 0.1863 -0.0326 -0.0141 25 FE1 3d2+ -0.6558 -0.1001 0.4858 0.4818 -0.4395 0.1561 -0.4259 0.2021 0.0622 0.0554 26 FE1 4f0 -0.0032 -0.0014 0.0004 -0.0007 0.0002 -0.0125 -0.0031 -0.0091 0.0072 -0.0052 27 FE1 4f1+ 0.0020 -0.0033 -0.0005 -0.0009 -0.0026 0.0054 -0.0118 0.0000 0.0041 -0.0015 28 FE1 4f2+ -0.0023 0.0001 -0.0003 -0.0012 0.0029 -0.0098 0.0071 0.0096 -0.0030 0.0024 29 FE1 4f3+ -0.0026 -0.0004 -0.0025 0.0002 0.0004 -0.0048 -0.0003 -0.0062 0.0060 -0.0075 30 FE2 1s -0.0021 0.0004 -0.0005 -0.0078 -0.0086 -0.0192 -0.0007 0.0007 0.0240 -0.0462 31 FE2 1s -0.0254 -0.0061 -0.0220 -0.0266 -0.0278 -0.0592 -0.0170 -0.0123 0.0222 -0.1677 32 FE2 1s 0.0925 0.0335 0.0985 0.0119 0.0058 0.0048 0.0752 0.0768 0.2682 0.0929 33 FE2 1s -0.2970 -0.1036 -0.5932 -0.2062 -0.1880 0.0209 -0.4107 -0.3921 -1.6682 0.2263 34 FE2 1s 0.6711 0.2248 -0.0775 0.6637 -0.1300 4.3675 2.2999 2.8918 0.4933 -0.1443 35 FE2 1s -0.2227 -0.0122 -0.1368 0.0445 0.0370 0.2455 0.1431 0.1267 0.0903 -0.0642 36 FE2 2px 0.0001 0.0008 -0.0011 -0.0016 0.0074 -0.0150 0.0343 0.0010 -0.0115 -0.0087 37 FE2 2px 0.0007 0.0066 -0.0082 -0.0121 0.0568 -0.1154 0.2646 0.0075 -0.0895 -0.0684 38 FE2 2px -0.0204 0.0011 0.0142 -0.0032 -0.0453 0.0736 -0.2467 0.0358 0.0889 0.0806 39 FE2 2px 0.2796 0.0733 0.0161 0.1042 -0.0284 0.3920 0.7008 -0.9450 -0.1592 -0.0131 40 FE2 2px 0.0964 -0.0139 -0.2533 0.1553 0.0657 -0.1548 0.0619 0.1203 -0.0122 0.0049 41 FE2 2pz -0.0040 -0.0016 -0.0021 -0.0008 0.0005 -0.0092 -0.0061 -0.0098 -0.0170 0.0446 42 FE2 2pz -0.0311 -0.0126 -0.0166 -0.0063 0.0036 -0.0710 -0.0468 -0.0760 -0.1324 0.3532 43 FE2 2pz 0.0283 0.0155 0.0321 -0.0030 -0.0061 -0.0010 0.0344 0.0502 0.1979 -0.4178 44 FE2 2pz -0.1362 -0.0460 -0.3569 0.1218 0.0085 0.5359 -0.0180 -0.1291 -1.0419 0.1929 45 FE2 2pz -0.2990 0.0090 -0.4854 -0.0155 -0.1718 1.0148 0.5894 0.6038 0.1949 -0.1584 46 FE2 3d0 -0.0171 -0.0185 0.0522 -0.0271 0.0106 -0.2610 -0.0896 -0.1235 0.0667 0.0228 47 FE2 3d0 0.0493 0.0538 -0.1319 0.0833 -0.0221 0.6992 0.2685 0.3351 -0.1320 -0.0713 48 FE2 3d0 0.3921 -0.0258 0.5400 0.0048 0.1905 -0.8740 -0.8283 -0.5837 -0.9941 -0.0255 49 FE2 3d1+ -0.2116 0.3870 0.0588 0.1160 -0.1555 0.0241 -0.1202 -0.0200 0.0046 0.0291 50 FE2 3d1+ 0.4580 -0.6286 -0.1343 -0.1786 0.3133 -0.1116 0.5617 -0.0808 -0.0896 -0.0631 51 FE2 3d1+ -0.4928 -0.0177 0.2673 0.3277 -0.1164 0.5131 0.1663 -0.5349 -0.0422 0.1009 52 FE2 3d2+ -0.0521 0.3115 0.0323 0.0577 -0.1349 -0.0479 -0.0792 0.0270 -0.0028 0.0091 53 FE2 3d2+ 0.0829 -0.5488 -0.0779 -0.0663 0.2992 0.0877 0.3743 -0.1559 -0.0422 -0.0114 54 FE2 3d2+ 0.6453 0.6217 -0.2614 0.0270 -0.4135 0.0623 -0.4840 -0.2697 0.0803 0.0552 55 FE2 4f0 -0.0030 -0.0025 -0.0003 -0.0014 0.0008 -0.0106 -0.0068 -0.0086 -0.0083 0.0058 56 FE2 4f1+ -0.0014 -0.0013 -0.0012 0.0017 -0.0014 0.0056 -0.0115 -0.0011 0.0038 -0.0012 57 FE2 4f2+ -0.0007 -0.0003 0.0002 0.0006 -0.0016 -0.0011 -0.0121 0.0083 0.0033 -0.0022 58 FE2 4f3+ 0.0016 0.0011 0.0009 -0.0013 -0.0015 0.0034 0.0028 0.0057 0.0064 -0.0073 59 H1 1s -0.0374 0.4810 0.0419 0.1946 -0.3420 0.0411 -0.2174 -0.0187 0.3362 0.0614 60 H1 1s 0.0764 -0.9329 0.0305 -0.3310 0.7990 0.2559 -0.3443 -0.0623 1.1989 0.0810 61 H23 1s -0.0342 -0.2222 -0.0659 -0.1434 0.2149 -0.1611 0.4833 0.0070 0.5361 0.1140 62 H23 1s 0.1727 0.7741 0.6537 0.6493 -0.2504 -0.6733 0.8312 -0.0860 1.8916 -0.1645 63 O1 1s 0.0089 -0.0526 -0.0323 -0.0318 0.0271 -0.0007 0.0322 0.0122 -0.2743 -0.4730 64 O1 1s -0.0124 0.2398 0.0617 0.0453 -0.0095 -0.0742 0.1480 0.0071 -0.1955 -0.7159 65 O1 2px 0.0429 -0.3210 -0.0317 -0.0541 0.1218 0.2450 -0.5197 -0.0433 0.6933 0.0140 66 O1 2px -0.0194 0.0527 -0.0762 -0.0965 0.0285 -0.4748 1.1317 0.1152 -1.9595 -0.0637 67 O1 2px 0.0181 0.5256 0.0311 0.1818 -0.2863 -0.0528 -0.0917 0.0171 -0.8102 0.0604 68 O1 2pz 0.0591 -0.0807 0.1956 -0.1493 -0.0664 -0.1123 -0.0849 0.9554 0.0334 -0.0029 69 O1 2pz 0.0849 -0.0567 -0.3873 0.3031 0.1724 0.3694 0.2464 -1.7850 -0.0658 0.0021 70 O1 2pz 0.5974 0.3342 -0.0043 -0.4266 -0.2491 0.8418 0.4262 1.3124 0.1336 -0.0098 71 O1 3d0 0.0042 -0.0548 -0.0007 -0.0223 0.0512 -0.0172 0.0546 0.0013 -0.0260 -0.0888 72 O1 3d1+ 0.0441 -0.0500 -0.0100 0.0040 0.0122 0.0478 0.0362 -0.1209 -0.0077 0.0104 73 O1 3d2+ -0.0023 0.0432 0.0009 0.0207 -0.0384 0.0199 -0.0598 -0.0052 0.0712 -0.0304 74 O23 1s -0.0211 0.0299 -0.0399 -0.0059 -0.0716 0.1106 -0.1975 0.0183 -0.6058 -0.0116 75 O23 1s 0.0164 -0.1571 -0.0268 0.0103 0.0024 0.1502 -0.2603 0.0129 -0.4917 -0.1270 76 O23 2px 0.0783 -0.1992 -0.1039 -0.0686 -0.0279 0.2708 -0.4966 0.0101 -0.4002 -0.0334 77 O23 2px -0.1112 0.2330 0.2284 0.1071 0.1755 -0.5916 1.1274 -0.0351 1.4184 -0.0081 78 O23 2px 0.1019 0.5543 0.1305 0.4292 -0.7193 0.0295 -0.6520 -0.0787 0.9411 -0.0809 79 O23 2py -0.0455 -0.2358 -0.1789 -0.1270 0.0037 0.3196 -0.6049 0.0093 -0.7096 -0.0795 80 O23 2py 0.1276 0.1826 0.3657 0.1902 0.2421 -0.9005 1.8013 -0.0291 2.3885 0.0738 81 O23 2py -0.0322 0.2124 0.0446 -0.0448 0.1723 -0.4079 0.8362 -0.0058 1.2587 -0.3562 82 O23 2pz 0.5116 0.2234 0.0701 0.0319 -0.1189 0.8440 0.3686 -0.0234 0.0300 -0.0021 83 O23 2pz -1.2126 -0.2106 -0.1437 -0.0372 0.2205 -1.5283 -0.7024 0.1907 -0.0632 -0.0101 84 O23 2pz 0.4480 -0.1600 0.0538 0.6770 -0.1891 2.8445 1.5510 1.5377 0.2061 -0.0151 85 O23 3d2- 0.0013 -0.0193 -0.0010 -0.0124 0.0228 -0.0365 0.1080 0.0049 0.0670 -0.3317 86 O23 3d1- 0.1049 -0.0426 0.0140 -0.0152 -0.0048 0.0920 0.0513 -0.0672 -0.0003 -0.0257 87 O23 3d0 0.0066 0.0579 0.0259 0.0389 -0.0402 0.0252 -0.0857 -0.0052 -0.0058 -0.9842 88 O23 3d1+ 0.0352 -0.0354 0.0234 -0.0040 -0.0059 0.0350 0.0192 0.0055 0.0002 -0.0107 89 O23 3d2+ 0.0182 -0.0302 0.0023 0.0006 0.0011 0.0120 -0.0186 0.0034 -0.0667 0.6235 90 N12 1s -0.0005 0.0055 -0.0167 -0.0037 -0.0055 -0.0027 -0.0179 0.0042 -0.0085 0.0011 91 N12 2px -0.2041 -0.4105 0.6086 -0.2055 -0.7910 0.0482 0.2170 -0.1550 0.0461 -0.0339 92 N12 2px 0.4702 0.4054 -0.7838 0.1345 0.8302 0.1799 -0.1402 0.0534 -0.1320 0.0334 93 N12 2py 0.4717 0.1577 -0.4659 -0.2370 -0.1694 -0.1431 -0.0468 0.0239 0.1209 -0.0351 94 N12 2py -0.5670 -0.1026 0.4460 0.3985 0.0274 0.3842 -0.0597 0.2435 -0.2774 0.0010 95 N12 2pz -0.3287 0.0741 0.3943 0.5274 0.7204 0.2718 0.0351 0.1009 -0.0546 -0.0301 96 N12 2pz 0.5417 0.0907 -0.5164 -0.6852 -0.8875 -0.3960 -0.0571 0.1745 0.3239 0.0905 97 N3 1s -0.0003 -0.0092 0.0029 -0.0078 -0.0027 -0.0018 0.0120 -0.0022 -0.0048 -0.0006 98 N3 2px 0.1954 -0.0783 0.2152 0.0094 -0.2567 0.0398 0.0128 -0.0456 -0.0878 0.0178 99 N3 2px -0.1755 0.1598 -0.1804 0.0646 0.1806 -0.1607 -0.2213 0.0308 0.2130 0.0218 100 N3 2pz 0.0753 0.0183 0.0798 0.0444 -0.0576 0.0335 -0.0296 0.0018 -0.0037 0.0013 101 N3 2pz -0.0919 -0.1421 -0.0710 -0.1458 -0.0597 0.0625 0.1787 -0.0996 0.1468 -0.0154 102 N45 1s -0.0060 -0.0025 -0.0041 -0.0099 -0.0058 0.0155 -0.0129 -0.0046 -0.0111 0.0007 103 N45 2px 0.2739 -0.0583 -0.6270 0.6654 -0.2546 -0.2361 0.1082 0.1680 0.0538 -0.0289 104 N45 2px -0.5423 -0.0322 0.7425 -0.6694 0.2718 0.0708 -0.2730 -0.0677 -0.1682 0.0346 105 N45 2py -0.6618 -0.0625 -0.0945 -0.0333 -0.1827 0.1725 0.0700 -0.0099 0.1125 -0.0267 106 N45 2py 0.6974 0.3312 0.0866 -0.0422 0.0129 -0.3026 -0.4238 -0.2923 -0.3062 0.0059 107 N45 2pz -0.6018 -0.3946 -0.6377 0.2119 -0.3582 0.2576 0.1831 0.1457 0.0413 0.0237 108 N45 2pz 0.9434 0.2681 0.7721 -0.1736 0.4293 -0.3999 -0.3085 0.0855 -0.2548 -0.0902 109 N6 1s -0.0024 0.0021 -0.0109 0.0041 0.0018 -0.0053 0.0100 0.0054 -0.0077 -0.0003 110 N6 2px 0.0476 -0.0551 0.0929 0.4419 -0.1119 -0.0888 -0.0567 0.0320 -0.0760 0.0108 111 N6 2px -0.0696 0.2686 -0.0502 -0.3780 -0.0137 0.2811 0.0074 -0.0369 0.2212 0.0179 112 N6 2pz -0.1776 0.3446 -0.2322 -0.4855 0.0439 0.1275 0.0852 0.0270 0.0177 -0.0053 113 N6 2pz 0.2126 -0.1789 0.4664 0.5003 -0.0724 0.0146 -0.1347 -0.1472 -0.1438 0.0164 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.1148 2.1460 2.1993 2.2460 2.3815 2.4023 2.4575 2.5159 2.5766 2.6565 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0479 0.0158 -0.1374 -0.0550 -0.0100 0.1622 0.0892 0.0716 0.0249 -0.0439 2 FE1 1s 0.1747 0.0526 -0.5033 -0.2185 -0.0455 0.6468 0.3457 0.2997 0.1285 -0.1724 3 FE1 1s -0.0931 -0.0091 0.2682 0.1786 0.0543 -0.5141 -0.2513 -0.2920 -0.2275 0.1281 4 FE1 1s -0.1643 -0.1985 0.8662 -0.2703 -0.0843 0.7588 -0.0270 0.4393 0.6046 0.0574 5 FE1 1s -0.2223 -0.7404 4.7004 -0.3090 0.7861 -0.3911 2.3158 -0.0092 -0.1527 -0.1067 6 FE1 1s 0.0038 -0.0788 0.4693 -0.0750 0.0633 0.0225 0.2141 0.0320 0.0780 -0.0056 7 FE1 2px 0.0135 0.0522 0.0139 0.0469 0.0887 0.0348 -0.0285 -0.0735 0.0389 -0.0506 8 FE1 2px 0.1077 0.4147 0.1106 0.3738 0.7115 0.2791 -0.2299 -0.5939 0.3145 -0.4120 9 FE1 2px -0.1297 -0.4988 -0.1220 -0.4504 -0.9308 -0.3513 0.2769 0.7570 -0.3836 0.4515 10 FE1 2px 0.1335 0.5841 -0.0343 0.1445 1.6149 0.2785 -0.2324 -0.4960 -0.0372 0.2349 11 FE1 2px 0.0466 0.2200 0.0130 0.0362 0.3902 0.0849 -0.0739 -0.1725 -0.0265 -0.0009 12 FE1 2pz 0.0321 0.0070 -0.0784 -0.0273 -0.0214 0.0455 -0.0831 0.0144 0.0561 0.0168 13 FE1 2pz 0.2543 0.0557 -0.6237 -0.2180 -0.1720 0.3658 -0.6701 0.1165 0.4536 0.1364 14 FE1 2pz -0.3135 -0.0808 0.8203 0.2635 0.2082 -0.4737 0.7991 -0.1467 -0.5513 -0.1595 15 FE1 2pz 0.3460 0.3576 -2.2027 -0.0189 -0.2339 0.4906 -0.7266 0.0238 -0.0472 0.0178 16 FE1 2pz 0.0234 0.2342 -1.4552 0.1602 -0.2270 0.0926 -0.6945 -0.0366 -0.1284 0.0236 17 FE1 3d0 -0.0072 0.0076 -0.0304 0.0058 -0.0010 0.0034 -0.0104 0.0092 0.0513 0.0048 18 FE1 3d0 0.0218 -0.0391 0.1866 -0.0395 0.0150 0.0087 0.0730 -0.0120 -0.0786 -0.0157 19 FE1 3d0 -0.0878 -0.0684 0.4677 -0.0117 0.0412 -0.1830 0.1632 0.0095 0.0520 -0.0149 20 FE1 3d1+ -0.0485 0.0146 -0.0202 -0.0113 0.0816 0.0052 0.0165 0.0039 -0.0191 0.1052 21 FE1 3d1+ 0.0860 -0.0813 0.0771 0.0617 -0.2930 -0.0125 -0.0543 -0.0639 0.1600 -0.4193 22 FE1 3d1+ -0.0825 -0.0175 0.0410 0.1067 -0.6928 -0.0985 0.1143 0.3222 0.0205 0.0160 23 FE1 3d2+ -0.0554 -0.0643 -0.0075 -0.0564 -0.0073 -0.0099 -0.0181 -0.0224 0.0269 -0.0741 24 FE1 3d2+ 0.1598 0.1647 -0.0015 0.1176 0.0714 0.0241 0.0615 0.0811 -0.1376 0.2998 25 FE1 3d2+ 0.2026 0.3111 0.0538 0.1376 0.2386 0.0868 -0.0558 -0.2515 0.1177 -0.0150 26 FE1 4f0 0.0041 -0.0001 0.0006 -0.0041 0.0029 0.0075 0.0186 0.0005 -0.0083 -0.0065 27 FE1 4f1+ -0.0017 -0.0033 0.0014 0.0056 -0.0128 0.0010 -0.0006 -0.0029 0.0087 -0.0128 28 FE1 4f2+ 0.0114 0.0100 -0.0006 0.0027 0.0140 0.0016 0.0036 -0.0001 -0.0112 0.0294 29 FE1 4f3+ 0.0056 0.0018 -0.0129 -0.0045 0.0011 0.0094 0.0147 0.0015 -0.0094 -0.0058 30 FE2 1s 0.0358 -0.0236 0.1135 -0.0822 -0.0061 0.1770 -0.0654 0.0703 0.0196 0.0343 31 FE2 1s 0.1312 -0.0828 0.4061 -0.3149 -0.0224 0.7016 -0.2542 0.2915 0.1063 0.1382 32 FE2 1s -0.0728 0.0316 -0.1813 0.2169 0.0128 -0.5440 0.1920 -0.2746 -0.2058 -0.1189 33 FE2 1s -0.0561 0.2025 -1.0315 -0.0265 -0.0369 0.6877 0.0566 0.3834 0.5813 0.0073 34 FE2 1s 0.0981 0.7512 -4.6111 0.6463 -0.7356 -0.5655 -2.3506 -0.4111 -0.4540 0.0833 35 FE2 1s 0.0449 0.0756 -0.4751 0.0259 -0.0631 0.0104 -0.2171 -0.0026 0.0503 0.0138 36 FE2 2px 0.0081 -0.0501 -0.0017 0.0437 -0.0872 0.0228 0.0308 -0.0797 0.0393 0.0488 37 FE2 2px 0.0644 -0.3983 -0.0137 0.3488 -0.7008 0.1834 0.2487 -0.6447 0.3182 0.3980 38 FE2 2px -0.0781 0.4793 0.0057 -0.4130 0.9160 -0.2307 -0.3026 0.8287 -0.3896 -0.4390 39 FE2 2px 0.0685 -0.5868 0.0637 0.0291 -1.5891 0.1154 0.2726 -0.6536 -0.0121 -0.1608 40 FE2 2px 0.0266 -0.2117 -0.0110 0.0156 -0.3810 0.0421 0.0852 -0.2056 -0.0212 0.0264 41 FE2 2pz -0.0237 0.0119 -0.0715 0.0412 -0.0186 -0.0399 -0.0846 -0.0197 -0.0642 0.0088 42 FE2 2pz -0.1885 0.0943 -0.5696 0.3293 -0.1496 -0.3216 -0.6831 -0.1596 -0.5202 0.0718 43 FE2 2pz 0.2298 -0.1277 0.7532 -0.4159 0.1799 0.4295 0.8205 0.2039 0.6338 -0.0825 44 FE2 2pz -0.1253 0.3907 -2.1583 0.5045 -0.2208 -0.5613 -0.8108 -0.1620 -0.0646 0.0441 45 FE2 2pz 0.0931 0.2306 -1.4429 0.1414 -0.2102 -0.1330 -0.7151 -0.0747 0.0390 0.0415 46 FE2 3d0 -0.0077 -0.0066 0.0263 -0.0007 -0.0013 0.0059 0.0056 0.0130 0.0536 0.0019 47 FE2 3d0 0.0312 0.0365 -0.1843 0.0042 -0.0101 -0.0042 -0.0674 -0.0312 -0.0942 0.0049 48 FE2 3d0 0.0051 0.0502 -0.4282 0.0785 -0.0564 -0.1543 -0.1732 0.0165 0.0417 0.0206 49 FE2 3d1+ 0.0526 0.0149 -0.0168 0.0210 0.0866 -0.0021 0.0157 0.0063 0.0186 0.1104 50 FE2 3d1+ -0.0996 -0.0849 0.0488 -0.0920 -0.3067 -0.0029 -0.0449 0.0167 -0.1522 -0.3860 51 FE2 3d1+ 0.0770 -0.0217 0.0112 -0.1662 -0.6465 0.0197 0.1316 -0.3832 -0.0121 0.0550 52 FE2 3d2+ -0.0453 0.0710 -0.0100 -0.0595 0.0191 -0.0115 0.0167 -0.0178 0.0266 0.0761 53 FE2 3d2+ 0.1351 -0.1815 0.0312 0.1202 -0.0996 0.0241 -0.0520 0.0551 -0.1317 -0.2739 54 FE2 3d2+ 0.1756 -0.3274 0.0100 0.1322 -0.2196 0.0691 0.0692 -0.2674 0.1221 0.0219 55 FE2 4f0 -0.0043 0.0007 0.0002 0.0046 0.0028 -0.0097 0.0148 0.0002 0.0088 -0.0040 56 FE2 4f1+ -0.0013 0.0042 -0.0006 0.0066 0.0127 0.0018 -0.0008 -0.0010 0.0069 0.0098 57 FE2 4f2+ -0.0102 0.0118 -0.0018 -0.0025 0.0148 -0.0012 0.0021 0.0035 0.0095 0.0247 58 FE2 4f3+ 0.0048 -0.0031 0.0130 -0.0079 -0.0016 0.0123 -0.0105 0.0014 -0.0088 0.0035 59 H1 1s 0.0565 0.0031 0.0103 0.0954 -0.0026 0.1819 0.0130 0.0497 0.0796 -0.0694 60 H1 1s 0.2758 -0.0017 0.0458 0.1804 0.0366 -0.1320 -0.0046 -0.6678 0.0462 0.0443 61 H23 1s -0.0403 0.0013 -0.0335 -0.1803 -0.0140 0.5428 0.0719 -0.0986 -1.0363 -0.0054 62 H23 1s -0.2635 0.0087 0.0311 0.0783 0.0217 -0.8070 -0.0658 0.3897 0.2248 -0.0112 63 O1 1s -0.4940 0.0222 -0.0372 -0.1208 -0.0514 0.4317 0.0297 0.7907 -0.1094 -0.1023 64 O1 1s -0.7141 0.0252 -0.0821 -0.3610 -0.0940 0.6696 0.0443 1.6916 -0.2274 -0.1705 65 O1 2px 0.0215 0.0072 0.0212 0.1457 0.0047 0.1238 0.0103 -0.1787 0.0296 -0.0245 66 O1 2px -0.1912 -0.0122 -0.0469 -0.2846 -0.0143 -0.4226 -0.0338 0.3335 -0.1345 0.0971 67 O1 2px -0.2654 -0.0013 -0.0456 -0.1535 -0.0469 0.1475 0.0039 0.8328 -0.0031 -0.0568 68 O1 2pz 0.0009 -0.0022 -0.0223 0.0014 0.0513 0.0087 -0.0927 0.0056 -0.0064 0.1841 69 O1 2pz -0.0064 -0.1340 -0.0519 -0.0011 -0.4872 -0.0370 0.1707 -0.0399 0.0135 -0.5890 70 O1 2pz -0.0289 -0.4567 -0.3957 0.0231 -0.6898 -0.0518 -0.0531 -0.0554 -0.0108 0.0626 71 O1 3d0 0.2355 -0.0296 -0.0424 -0.6003 0.0523 -0.3414 -0.0124 -0.1357 0.0047 -0.0610 72 O1 3d1+ -0.0037 0.1669 0.3582 -0.0394 0.2829 0.0397 -0.2452 0.0390 -0.0203 0.8679 73 O1 3d2+ 0.1647 -0.0176 -0.0169 -0.3193 0.0433 -0.2896 -0.0142 -0.4293 -0.0221 0.0494 74 O23 1s 0.9240 -0.0609 -0.0506 -0.5418 -0.0007 1.2398 0.1343 -0.4326 -0.6784 -0.0107 75 O23 1s 1.5380 -0.0941 -0.0793 -0.8582 0.0024 2.4010 0.2403 -1.0633 -0.9069 -0.0049 76 O23 2px -0.0424 0.0043 -0.0015 -0.0119 0.0091 -0.0214 -0.0081 -0.1670 0.2122 0.0112 77 O23 2px 0.1103 -0.0074 -0.0011 0.0009 -0.0296 0.2637 0.0430 0.4580 -0.7251 -0.0341 78 O23 2px 0.0773 -0.0189 0.0358 0.0234 0.0177 -0.6056 -0.0517 0.4856 0.2396 -0.0382 79 O23 2py 0.0314 0.0013 0.0221 0.1548 -0.0027 -0.0690 -0.0183 -0.0572 0.3623 0.0083 80 O23 2py -0.0337 -0.0054 -0.0734 -0.5201 0.0057 0.5809 0.0908 -0.0071 -1.2864 -0.0147 81 O23 2py -0.2050 0.0131 0.0214 0.0305 0.0280 -0.7819 -0.0632 0.2418 0.0821 -0.0007 82 O23 2pz -0.0009 -0.0230 0.0392 -0.0125 -0.1183 0.0141 -0.2474 -0.0098 -0.0079 -0.1011 83 O23 2pz 0.0276 0.2604 -0.3654 0.0722 0.6158 -0.0196 0.4403 0.0342 0.0051 0.4326 84 O23 2pz 0.0062 0.6439 -0.6668 0.0818 0.4617 -0.0144 -0.5468 -0.0375 -0.0380 -0.0589 85 O23 3d2- 0.6070 -0.0310 0.0983 0.4914 -0.0096 -0.6841 -0.0649 0.5127 0.4982 -0.0147 86 O23 3d1- 0.0119 -0.2379 -0.8685 0.1422 0.7361 -0.0379 0.6755 0.0354 0.0091 0.4773 87 O23 3d0 0.2313 -0.0115 0.1009 0.3409 0.0009 -0.0671 0.0346 -0.1850 -0.8852 -0.0013 88 O23 3d1+ 0.0821 1.2259 -0.2189 -0.0194 -0.4545 -0.0662 0.4800 -0.0110 0.0093 0.1800 89 O23 3d2+ 0.9493 -0.0530 0.0315 0.2142 -0.0342 0.2346 0.0210 0.2994 -0.3072 -0.0151 90 N12 1s -0.0005 -0.0012 -0.0013 -0.0009 -0.0021 0.0064 -0.0060 0.0023 0.0089 -0.0012 91 N12 2px 0.0118 0.0001 -0.0486 0.0160 -0.0260 0.0401 -0.0336 -0.0178 0.0362 -0.0185 92 N12 2px -0.0985 -0.1313 -0.0941 -0.1844 -0.0667 -0.0424 -0.0304 0.1741 -0.0190 -0.0790 93 N12 2py 0.0250 0.0168 -0.0927 -0.0112 0.0313 0.0577 -0.0696 -0.0121 0.0556 -0.0260 94 N12 2py 0.0819 0.1207 -0.0867 0.0722 -0.0382 0.1079 -0.0428 -0.0436 0.0737 -0.0052 95 N12 2pz 0.0081 0.0110 -0.0524 0.0100 0.0097 0.0565 -0.0579 -0.0060 0.0456 -0.0209 96 N12 2pz -0.0079 -0.0312 -0.0398 -0.0314 0.1237 -0.0372 -0.0476 -0.0875 0.0419 0.0071 97 N3 1s 0.0014 0.0012 -0.0028 -0.0022 -0.0017 0.0029 -0.0032 0.0031 0.0032 0.0035 98 N3 2px -0.0210 -0.0057 0.0648 0.0310 0.0469 -0.0095 0.0133 -0.0484 -0.0001 -0.0476 99 N3 2px 0.0205 0.0087 0.0735 -0.0006 -0.0231 -0.0559 0.0185 -0.0165 0.0005 -0.0369 100 N3 2pz 0.0158 -0.0023 -0.0323 -0.0312 -0.0264 0.0091 -0.0113 0.0252 0.0026 0.0272 101 N3 2pz -0.0297 0.0360 0.0066 0.0848 -0.1406 -0.0334 0.0041 0.0729 0.0229 0.0043 102 N45 1s 0.0001 0.0006 0.0018 -0.0013 0.0018 0.0073 0.0071 0.0031 0.0103 0.0020 103 N45 2px 0.0056 0.0018 0.0502 0.0072 0.0244 0.0387 0.0358 -0.0128 0.0386 0.0211 104 N45 2px -0.0797 0.1264 0.0393 -0.2017 0.0630 -0.0295 0.0272 0.1925 -0.0145 0.0649 105 N45 2py 0.0136 -0.0174 0.0850 -0.0315 -0.0308 0.0488 0.0722 -0.0112 0.0615 0.0294 106 N45 2py 0.0762 -0.1356 0.1167 0.0508 0.0224 0.1291 0.0627 -0.0223 0.0836 0.0066 107 N45 2pz -0.0035 0.0124 -0.0542 0.0031 0.0174 -0.0502 -0.0632 0.0035 -0.0508 -0.0227 108 N45 2pz 0.0164 -0.0442 -0.0116 0.0397 0.0905 0.0590 -0.0285 0.1025 -0.0406 -0.0147 109 N6 1s 0.0003 -0.0012 0.0008 -0.0014 0.0002 0.0025 0.0027 0.0025 0.0030 -0.0027 110 N6 2px -0.0142 0.0108 -0.0529 0.0383 -0.0393 -0.0152 -0.0150 -0.0477 -0.0048 0.0404 111 N6 2px 0.0184 -0.0079 -0.0664 0.0186 0.0337 -0.0589 -0.0268 -0.0214 -0.0053 0.0339 112 N6 2pz -0.0123 0.0031 -0.0259 0.0370 -0.0284 -0.0100 -0.0122 -0.0314 -0.0036 0.0294 113 N6 2pz 0.0352 0.0217 -0.0028 -0.1004 -0.1289 0.0207 0.0177 -0.0815 -0.0205 0.0038 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.6867 2.8074 3.0086 3.2961 3.4722 5.1095 5.1285 5.1368 5.1418 5.1686 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0547 -0.3077 0.0962 0.4987 -0.3289 -0.0188 0.0016 0.0021 -0.0168 -0.0025 2 FE1 1s 0.2035 -1.2841 0.4152 2.2447 -1.5229 -0.0928 0.0083 0.0099 -0.0826 -0.0132 3 FE1 1s -0.0934 1.2053 -0.4313 -2.6015 1.8973 0.1252 -0.0122 -0.0124 0.1099 0.0204 4 FE1 1s -0.2891 -0.6590 0.3547 3.6841 -2.3415 -0.2838 0.0191 0.0175 -0.1808 -0.0428 5 FE1 1s 0.1255 0.2306 -0.0704 -1.7516 0.3767 -0.1825 -0.0211 0.0791 -0.3759 -0.0099 6 FE1 1s -0.0368 -0.0208 0.0042 0.1722 0.0106 -0.0276 -0.0013 0.0082 -0.0490 -0.0031 7 FE1 2px 0.0275 0.0049 0.0196 0.0012 0.0002 0.0000 -0.0003 -0.0012 -0.0004 -0.0002 8 FE1 2px 0.2232 0.0405 0.1626 0.0100 0.0020 0.0001 -0.0022 -0.0109 -0.0028 -0.0018 9 FE1 2px -0.2721 -0.0306 -0.1344 -0.0160 0.0036 0.0002 0.0042 0.0188 0.0023 0.0179 10 FE1 2px -0.1651 -0.2095 -0.6490 0.0450 -0.0611 -0.0027 -0.0297 -0.0324 0.0142 -0.2535 11 FE1 2px -0.0856 -0.0456 -0.0995 0.0148 -0.0164 -0.0022 -0.0032 -0.0098 -0.0065 -0.0026 12 FE1 2pz -0.0384 0.0409 -0.0088 -0.0088 0.0069 0.0007 0.0000 -0.0001 0.0016 0.0005 13 FE1 2pz -0.3119 0.3352 -0.0730 -0.0727 0.0575 0.0061 0.0005 -0.0015 0.0134 0.0037 14 FE1 2pz 0.3734 -0.4027 0.1007 0.2117 -0.2000 -0.0178 -0.0008 0.0036 -0.0292 -0.0070 15 FE1 2pz 0.1195 0.0432 -0.1256 -2.5047 1.2071 0.2080 -0.0066 -0.0257 0.2448 0.0498 16 FE1 2pz 0.0685 -0.0043 -0.0055 0.0219 0.0308 0.0619 0.0043 -0.0256 0.1407 0.0059 17 FE1 3d0 -0.0278 -0.0285 0.0001 -0.0787 0.0378 0.0155 -0.0015 -0.0022 0.0124 0.0005 18 FE1 3d0 0.0353 0.1109 -0.0108 0.3815 -0.0471 -0.0554 -0.0014 0.0089 -0.0510 -0.0052 19 FE1 3d0 -0.0305 -0.2883 0.1020 1.1273 -0.4344 -0.0276 0.0028 0.0081 -0.0945 -0.0198 20 FE1 3d1+ -0.0091 -0.0270 -0.1013 0.0031 -0.0068 0.0000 -0.0049 -0.0035 0.0004 -0.0163 21 FE1 3d1+ 0.1600 0.1358 0.4791 -0.0141 0.0340 0.0001 0.0139 0.0072 -0.0092 0.0900 22 FE1 3d1+ 0.0973 0.0850 0.2048 -0.0124 0.0232 0.0042 0.0210 0.0123 0.0012 0.0936 23 FE1 3d2+ 0.0259 0.0113 0.0282 -0.0018 0.0018 0.0004 -0.0004 0.0018 -0.0020 0.0110 24 FE1 3d2+ -0.1489 -0.0688 -0.1952 0.0069 -0.0129 0.0001 0.0001 -0.0049 0.0056 -0.0556 25 FE1 3d2+ 0.0995 -0.0505 -0.2374 0.0120 -0.0214 -0.0018 0.0087 -0.0073 -0.0062 -0.0350 26 FE1 4f0 0.0103 -0.0088 -0.0018 0.0171 0.0773 -0.1435 0.0411 -0.1147 0.7645 0.0385 27 FE1 4f1+ 0.0100 0.0082 0.0352 -0.0004 0.0034 -0.0034 -0.8731 0.1078 0.0615 -0.3813 28 FE1 4f2+ -0.0136 -0.0126 -0.0511 0.0013 -0.0058 0.0024 -0.4276 0.2498 -0.0267 0.7815 29 FE1 4f3+ 0.0107 -0.0088 -0.0015 -0.0319 0.0693 0.1713 0.0242 0.0309 -0.5824 -0.0752 30 FE2 1s 0.0623 -0.3007 0.0930 -0.4916 -0.3475 0.0097 0.0015 -0.0023 0.0250 0.0016 31 FE2 1s 0.2350 -1.2542 0.4008 -2.2117 -1.6085 0.0480 0.0073 -0.0112 0.1233 0.0078 32 FE2 1s -0.1224 1.1724 -0.4148 2.5558 1.9981 -0.0652 -0.0101 0.0146 -0.1671 -0.0101 33 FE2 1s -0.2640 -0.6182 0.3310 -3.6092 -2.4768 0.0781 0.0144 -0.0285 0.3407 0.0267 34 FE2 1s 0.0732 0.3878 -0.1246 1.7441 0.4005 0.2390 0.0164 -0.0769 0.3376 0.0082 35 FE2 1s -0.0332 -0.0084 0.0015 -0.1715 0.0027 0.0324 0.0011 -0.0079 0.0457 0.0034 36 FE2 2px 0.0380 0.0061 0.0204 -0.0005 0.0006 0.0001 0.0014 -0.0002 -0.0002 0.0030 37 FE2 2px 0.3094 0.0503 0.1690 -0.0041 0.0049 0.0006 0.0127 -0.0013 -0.0021 0.0246 38 FE2 2px -0.3693 -0.0412 -0.1392 0.0074 -0.0002 -0.0009 -0.0189 -0.0008 0.0025 -0.0349 39 FE2 2px -0.1762 -0.2155 -0.6595 -0.0349 -0.0563 0.0039 0.0189 0.0266 0.0015 0.1419 40 FE2 2px -0.0724 -0.0437 -0.0992 -0.0058 -0.0113 0.0034 0.0091 -0.0068 0.0030 -0.0048 41 FE2 2pz 0.0428 -0.0405 0.0086 -0.0083 -0.0065 0.0011 0.0000 -0.0003 0.0012 0.0000 42 FE2 2pz 0.3481 -0.3330 0.0710 -0.0688 -0.0554 0.0100 0.0003 -0.0028 0.0115 0.0000 43 FE2 2pz -0.4170 0.3968 -0.0975 0.2016 0.2051 -0.0213 -0.0016 0.0068 -0.0313 -0.0004 44 FE2 2pz -0.0768 0.0099 0.0987 -2.4511 -1.2949 0.1629 0.0097 -0.0344 0.2975 0.0241 45 FE2 2pz -0.0673 0.0440 -0.0054 0.0273 -0.0368 0.0976 0.0048 -0.0230 0.1182 0.0070 46 FE2 3d0 -0.0276 -0.0320 0.0010 0.0759 0.0410 -0.0057 -0.0008 0.0039 -0.0196 -0.0011 47 FE2 3d0 0.0373 0.1229 -0.0166 -0.3747 -0.0610 0.0235 0.0028 -0.0102 0.0715 0.0057 48 FE2 3d0 0.0164 -0.3043 0.1015 -1.1422 -0.4567 0.0875 0.0033 -0.0057 0.0685 0.0083 49 FE2 3d1+ 0.0313 0.0314 0.1108 0.0029 0.0073 -0.0005 -0.0037 -0.0040 -0.0006 -0.0052 50 FE2 3d1+ -0.2319 -0.1455 -0.4957 -0.0109 -0.0348 -0.0001 0.0002 0.0109 0.0027 0.0138 51 FE2 3d1+ -0.0878 -0.0807 -0.2055 -0.0026 -0.0259 0.0031 0.0140 0.0106 0.0014 0.0590 52 FE2 3d2+ 0.0424 0.0136 0.0347 0.0009 0.0022 0.0008 0.0000 0.0017 0.0004 -0.0047 53 FE2 3d2+ -0.2032 -0.0733 -0.2055 -0.0031 -0.0151 -0.0003 -0.0033 -0.0021 0.0003 0.0109 54 FE2 3d2+ 0.1150 -0.0548 -0.2375 -0.0174 -0.0132 0.0030 0.0025 -0.0037 -0.0037 0.0415 55 FE2 4f0 -0.0108 0.0077 0.0020 0.0209 -0.0750 0.7205 0.0026 -0.0728 0.1982 0.0114 56 FE2 4f1+ 0.0116 0.0080 0.0345 0.0011 0.0045 0.0265 0.2262 0.8419 0.1009 0.0751 57 FE2 4f2+ 0.0176 0.0124 0.0501 0.0007 0.0051 -0.0133 -0.0330 -0.4437 -0.0824 0.4762 58 FE2 4f3+ 0.0111 -0.0082 -0.0012 0.0306 0.0684 0.6536 -0.0127 0.0050 0.0897 0.0184 59 H1 1s 0.7764 0.2961 -0.4404 0.0067 -0.1430 -0.0034 0.0045 -0.0057 -0.0001 0.0045 60 H1 1s -0.2667 -0.0614 -0.1471 -0.0012 0.3588 0.0217 0.0226 -0.0354 -0.0265 0.0274 61 H23 1s -0.2033 0.5360 0.2986 0.0092 -0.1811 -0.0065 -0.0049 0.0049 0.0052 -0.0038 62 H23 1s 0.0357 0.1357 0.0039 -0.0149 0.7756 0.0459 -0.0297 0.0420 -0.0280 -0.0167 63 O1 1s 0.6810 0.0329 1.4119 -0.0318 1.0647 0.0074 -0.0058 0.0163 -0.0169 0.0770 64 O1 1s 1.0112 0.2514 2.4284 -0.0613 2.1014 0.0124 -0.0171 0.0381 -0.0291 0.1392 65 O1 2px 0.3048 -0.0329 0.0884 -0.0029 0.1805 0.0023 0.0088 -0.0110 -0.0081 0.0242 66 O1 2px -1.1115 -0.2258 -0.2414 0.0163 -0.9867 -0.0142 -0.0238 0.0290 0.0353 -0.0929 67 O1 2px 0.3494 -0.0646 0.4148 -0.0054 -0.4012 -0.0268 -0.0136 0.0284 0.0275 0.0009 68 O1 2pz 0.0175 0.0015 0.0024 0.0605 0.0019 -0.0008 0.0099 0.0001 0.0039 -0.0384 69 O1 2pz -0.0518 -0.0025 -0.0099 -0.5176 -0.0113 0.0217 -0.0128 0.0086 0.0159 0.1541 70 O1 2pz -0.0021 0.0155 -0.0054 0.8146 0.0124 0.0016 0.0115 -0.0041 0.0131 -0.0009 71 O1 3d0 0.6382 0.2530 -0.0377 0.0056 -0.1726 -0.0018 -0.0019 0.0050 0.0015 0.0057 72 O1 3d1+ 0.0787 0.0037 0.0099 0.2496 0.0056 -0.0097 -0.0029 -0.0074 -0.0086 -0.0598 73 O1 3d2+ -0.4778 -0.3316 0.5863 -0.0077 0.2673 0.0032 -0.0007 0.0023 -0.0044 0.0130 74 O23 1s 0.3157 -1.1366 -1.3673 -0.0404 1.7422 0.0141 -0.0139 -0.0139 -0.0164 -0.0600 75 O23 1s 0.4919 -1.6561 -2.5588 -0.0764 3.5327 0.0236 -0.0233 -0.0332 -0.0347 -0.1036 76 O23 2px -0.0355 0.0548 -0.0641 0.0042 -0.1775 -0.0023 -0.0037 0.0106 0.0039 0.0083 77 O23 2px 0.0740 0.0777 0.1278 -0.0189 0.9888 0.0147 -0.0008 -0.0158 -0.0187 -0.0166 78 O23 2px 0.2963 0.3624 0.1135 -0.0170 0.4814 0.0265 -0.0110 0.0332 -0.0211 0.0341 79 O23 2py -0.0300 0.1738 0.1455 0.0047 -0.2873 -0.0047 0.0175 -0.0193 0.0006 0.0175 80 O23 2py -0.0544 -0.1531 -0.6940 -0.0238 1.6341 0.0265 -0.0549 0.0479 -0.0156 -0.0682 81 O23 2py -0.1180 0.4765 0.1121 -0.0033 0.7892 0.0462 -0.0168 0.0224 -0.0277 -0.0068 82 O23 2pz -0.0081 -0.0016 -0.0021 0.1083 0.0031 -0.0016 -0.0054 -0.0069 -0.0004 0.0343 83 O23 2pz 0.0386 0.0107 0.0056 -0.9771 -0.0205 0.0412 0.0016 0.0000 0.0578 -0.1337 84 O23 2pz -0.0578 0.0381 -0.0129 1.7045 0.0067 -0.0031 0.0004 -0.0241 0.0166 -0.0211 85 O23 3d2- 0.2046 -0.5561 -0.1568 -0.0107 0.3691 0.0050 0.0014 -0.0056 -0.0054 -0.0035 86 O23 3d1- 0.0383 0.0118 0.0060 -0.3749 -0.0079 0.0160 -0.0100 -0.0089 0.0235 -0.0467 87 O23 3d0 -0.1168 0.2691 0.0125 0.0087 -0.3036 -0.0036 0.0027 -0.0054 0.0034 -0.0072 88 O23 3d1+ 0.0166 0.0054 0.0014 -0.2218 -0.0045 0.0095 0.0059 0.0031 0.0138 -0.0201 89 O23 3d2+ -0.0547 0.4760 0.5487 0.0030 -0.1803 -0.0031 0.0070 -0.0065 0.0002 0.0144 90 N12 1s -0.0030 -0.0013 0.0067 -0.0098 0.0055 0.0437 -0.0048 0.0032 0.0492 0.0166 91 N12 2px -0.0034 0.0031 0.0050 -0.0067 -0.0042 0.0041 -0.0011 0.0013 0.0049 0.0083 92 N12 2px -0.0091 -0.0342 0.2227 0.1300 -0.0545 -0.0038 -0.0016 0.0008 -0.0036 0.0140 93 N12 2py -0.0087 0.0103 0.0276 -0.0104 -0.0063 0.0066 0.0027 -0.0007 0.0090 0.0051 94 N12 2py 0.0410 -0.1665 -0.0381 0.2363 -0.1299 -0.0041 0.0002 -0.0010 -0.0082 -0.0227 95 N12 2pz -0.0039 -0.0103 0.0263 0.0061 -0.0163 0.0047 -0.0015 0.0012 0.0057 0.0042 96 N12 2pz -0.0648 0.0522 -0.0750 0.1744 -0.1317 -0.0155 0.0024 -0.0080 0.0109 -0.0277 97 N3 1s -0.0037 -0.0023 -0.0063 -0.0069 0.0031 0.0288 0.0010 -0.0302 0.0474 -0.0417 98 N3 2px 0.0268 0.0052 0.0265 0.0048 0.0065 -0.0029 0.0017 0.0027 -0.0058 0.0079 99 N3 2px 0.0216 0.0979 0.0046 -0.1353 0.0735 0.0021 -0.0032 -0.0033 0.0060 -0.0134 100 N3 2pz -0.0137 -0.0123 -0.0183 -0.0010 -0.0066 0.0045 0.0017 -0.0056 0.0067 -0.0080 101 N3 2pz -0.0141 0.0612 0.0651 0.0876 -0.0593 -0.0072 0.0010 0.0059 0.0035 0.0312 102 N45 1s -0.0028 -0.0026 0.0070 0.0072 0.0045 -0.0212 -0.0165 0.0063 -0.0608 -0.0335 103 N45 2px -0.0012 0.0040 0.0061 0.0072 -0.0045 -0.0026 -0.0013 0.0026 -0.0052 -0.0065 104 N45 2px 0.0068 -0.0393 0.2262 -0.1362 -0.0593 0.0010 0.0038 -0.0015 0.0044 -0.0006 105 N45 2py -0.0054 0.0110 0.0285 0.0109 -0.0073 -0.0053 -0.0021 -0.0010 -0.0103 -0.0024 106 N45 2py 0.0555 -0.1794 -0.0349 -0.2475 -0.1304 0.0078 0.0028 0.0065 0.0073 0.0205 107 N45 2pz 0.0004 0.0100 -0.0262 0.0087 0.0165 0.0022 0.0017 -0.0035 0.0062 0.0031 108 N45 2pz 0.0675 -0.0569 0.0717 0.1489 0.1436 0.0154 -0.0040 0.0011 -0.0067 -0.0213 109 N6 1s -0.0041 -0.0028 -0.0063 0.0044 0.0020 -0.0199 0.0098 0.0048 -0.0372 0.0180 110 N6 2px 0.0352 0.0062 0.0274 -0.0055 0.0060 0.0037 -0.0015 -0.0023 0.0062 -0.0033 111 N6 2px 0.0238 0.1020 0.0046 0.1358 0.0767 -0.0038 0.0020 0.0039 -0.0053 0.0149 112 N6 2pz 0.0225 0.0143 0.0203 0.0036 0.0100 0.0018 -0.0011 0.0014 0.0042 -0.0019 113 N6 2pz 0.0142 -0.0630 -0.0667 0.0758 0.0610 0.0071 0.0040 -0.0015 -0.0055 0.0191 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.1704 5.2310 5.2444 5.4079 5.4901 5.5625 5.6121 40.3462 40.3567 40.3871 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0173 0.0066 0.0430 -0.0120 0.0152 0.0087 0.0013 -0.0003 -0.0008 -0.0006 2 FE1 1s 0.0904 0.0337 0.2192 -0.0718 0.0769 0.0497 0.0083 0.0012 0.0136 0.0004 3 FE1 1s -0.1405 -0.0486 -0.3220 0.1418 -0.1085 -0.0909 -0.0174 -0.0031 -0.0320 -0.0011 4 FE1 1s 0.2569 0.0666 0.4632 -0.4706 0.3208 0.3211 0.0691 0.0160 0.1527 -0.0007 5 FE1 1s -0.2094 0.0003 0.0501 0.6192 -0.9913 -0.6605 -0.1327 0.0793 0.7538 0.0068 6 FE1 1s -0.0131 -0.0013 -0.0054 0.0151 -0.0300 -0.0187 -0.0035 0.0092 0.0868 -0.0002 7 FE1 2px 0.0001 0.0030 -0.0004 -0.0012 0.0008 -0.0016 -0.0025 0.4585 -0.0442 1.1543 8 FE1 2px 0.0000 0.0287 -0.0046 -0.0115 0.0074 -0.0155 -0.0238 0.2913 -0.0280 0.7391 9 FE1 2px 0.0012 -0.0347 0.0057 0.0152 -0.0092 0.0181 0.0410 -0.1480 0.0142 -0.3927 10 FE1 2px -0.0046 -0.1032 0.0222 0.0278 -0.0409 0.1235 -0.2725 -0.0325 0.0045 0.2667 11 FE1 2px -0.0001 -0.0108 0.0107 0.0885 -0.0706 0.1899 -0.0516 -0.0124 0.0016 0.0704 12 FE1 2pz 0.0012 0.0002 0.0005 0.0095 -0.0022 -0.0055 -0.0013 -0.0629 -0.6293 -0.0375 13 FE1 2pz 0.0105 0.0013 0.0046 0.0901 -0.0205 -0.0522 -0.0128 -0.0401 -0.4015 -0.0241 14 FE1 2pz -0.0040 0.0023 0.0206 -0.1708 0.0401 0.0987 0.0241 0.0215 0.2150 0.0130 15 FE1 2pz -0.1672 -0.0300 -0.2537 0.6959 -0.4027 -0.4826 -0.1043 -0.0371 -0.3566 -0.0063 16 FE1 2pz 0.0450 -0.0002 -0.0164 -0.1558 0.2030 0.1521 0.0314 -0.0265 -0.2500 -0.0006 17 FE1 3d0 0.0054 -0.0020 -0.0120 0.0149 -0.0132 -0.0114 -0.0023 -0.0002 -0.0022 -0.0001 18 FE1 3d0 -0.0140 0.0017 0.0235 -0.0483 0.0750 0.0498 0.0084 0.0029 0.0271 0.0000 19 FE1 3d0 0.0550 0.0153 0.1237 -0.2675 0.2947 0.2273 0.0450 0.0083 0.0816 0.0028 20 FE1 3d1+ -0.0007 -0.0142 0.0016 -0.0042 0.0021 -0.0049 -0.0082 -0.0034 0.0003 0.0001 21 FE1 3d1+ -0.0004 0.0954 -0.0134 0.0373 -0.0203 0.0513 0.0602 0.0270 -0.0028 0.0034 22 FE1 3d1+ 0.0046 0.0291 -0.0250 -0.2336 0.1698 -0.4534 0.0376 0.0208 -0.0028 -0.1054 23 FE1 3d2+ 0.0017 0.0086 -0.0005 0.0020 -0.0011 0.0018 0.0079 0.0007 -0.0001 0.0008 24 FE1 3d2+ -0.0005 -0.0559 0.0075 -0.0228 0.0126 -0.0283 -0.0524 -0.0092 0.0009 -0.0060 25 FE1 3d2+ 0.0009 0.0129 0.0092 0.1383 -0.0863 0.1918 0.2505 0.0009 0.0001 0.0624 26 FE1 4f0 0.4864 0.0724 0.3488 -0.0475 -0.0912 -0.0071 0.0038 -0.0002 -0.0019 0.0000 27 FE1 4f1+ 0.0347 -0.2687 0.0509 0.0109 -0.0073 0.0100 -0.0156 -0.0017 0.0002 0.0003 28 FE1 4f2+ 0.0569 0.3662 -0.0496 -0.0322 0.0149 -0.0242 -0.0018 0.0013 -0.0001 -0.0002 29 FE1 4f3+ 0.6911 0.0599 0.3591 -0.0941 -0.0136 0.0216 0.0059 0.0000 0.0001 -0.0001 30 FE2 1s 0.0042 0.0075 0.0466 0.0057 -0.0144 -0.0089 -0.0020 -0.0001 0.0017 0.0000 31 FE2 1s 0.0197 0.0383 0.2391 0.0225 -0.0843 -0.0468 -0.0097 -0.0028 -0.0234 0.0007 32 FE2 1s -0.0236 -0.0561 -0.3554 -0.0101 0.1599 0.0720 0.0121 0.0054 0.0481 -0.0011 33 FE2 1s -0.0105 0.0871 0.5483 0.0202 -0.5668 -0.2303 -0.0318 -0.0149 -0.1391 -0.0017 34 FE2 1s 0.1913 -0.0122 -0.1239 -0.5556 1.0271 0.6466 0.1275 -0.0831 -0.7863 -0.0018 35 FE2 1s 0.0092 -0.0015 -0.0135 -0.0195 0.0259 0.0198 0.0048 -0.0083 -0.0789 -0.0010 36 FE2 2px 0.0000 0.0006 -0.0002 -0.0007 0.0003 -0.0005 -0.0031 1.1480 -0.1245 -0.4611 37 FE2 2px 0.0002 0.0113 -0.0027 -0.0068 0.0029 -0.0041 -0.0303 0.7340 -0.0796 -0.2972 38 FE2 2px -0.0008 -0.0183 0.0050 0.0132 -0.0069 0.0124 0.0446 -0.3854 0.0419 0.1629 39 FE2 2px 0.0091 -0.2318 0.0282 -0.1429 0.0974 -0.2486 -0.0628 0.1700 -0.0190 -0.2074 40 FE2 2px -0.0003 -0.0110 -0.0029 -0.0611 0.0537 -0.1551 0.1455 0.0422 -0.0048 -0.0575 41 FE2 2pz 0.0000 0.0005 0.0010 -0.0033 -0.0106 -0.0024 0.0001 -0.1162 -1.0644 0.0281 42 FE2 2pz 0.0036 0.0033 0.0038 -0.0305 -0.1006 -0.0227 0.0013 -0.0745 -0.6823 0.0181 43 FE2 2pz -0.0192 -0.0074 -0.0198 0.0545 0.1888 0.0442 -0.0020 0.0400 0.3668 -0.0098 44 FE2 2pz -0.0145 0.0612 0.3250 -0.0416 -0.8717 -0.3126 -0.0206 -0.0446 -0.4159 0.0025 45 FE2 2pz 0.0449 -0.0028 -0.0224 -0.0990 0.2419 0.1384 0.0244 -0.0253 -0.2402 -0.0020 46 FE2 3d0 -0.0105 -0.0023 -0.0079 -0.0028 0.0203 0.0090 0.0008 0.0004 0.0036 -0.0001 47 FE2 3d0 0.0228 0.0047 0.0171 0.0328 -0.0838 -0.0474 -0.0058 -0.0027 -0.0253 -0.0002 48 FE2 3d0 0.0165 0.0271 0.1534 0.1218 -0.3710 -0.1942 -0.0408 -0.0124 -0.1137 0.0017 49 FE2 3d1+ -0.0006 0.0231 -0.0033 0.0029 -0.0007 0.0024 0.0099 0.0023 -0.0002 0.0026 50 FE2 3d1+ 0.0022 -0.1286 0.0210 -0.0170 0.0026 -0.0060 -0.0854 -0.0210 0.0022 -0.0173 51 FE2 3d1+ 0.0068 -0.0782 0.0029 -0.1124 0.1038 -0.3182 0.4069 0.0616 -0.0071 -0.0877 52 FE2 3d2+ -0.0007 0.0145 -0.0016 0.0032 -0.0013 0.0038 0.0067 0.0011 -0.0001 -0.0001 53 FE2 3d2+ 0.0012 -0.0762 0.0119 -0.0180 0.0052 -0.0146 -0.0584 -0.0106 0.0011 -0.0026 54 FE2 3d2+ -0.0003 -0.0132 0.0085 0.0682 -0.0131 0.0270 0.3365 0.0456 -0.0049 -0.0424 55 FE2 4f0 0.3141 -0.0773 -0.5554 0.1311 -0.0036 -0.0343 -0.0183 -0.0002 -0.0017 0.0000 56 FE2 4f1+ 0.0518 -0.4654 0.0530 -0.0184 0.0030 -0.0239 0.0089 -0.0010 0.0001 -0.0015 57 FE2 4f2+ 0.0049 -0.7417 0.1233 -0.0160 -0.0033 -0.0208 0.0266 -0.0009 0.0001 -0.0011 58 FE2 4f3+ -0.4221 0.0877 0.6028 -0.0825 -0.0608 0.0015 0.0043 0.0000 -0.0003 0.0000 59 H1 1s -0.0022 0.0088 -0.0072 0.0197 -0.0047 0.0147 0.0420 0.0186 -0.0033 0.0083 60 H1 1s -0.0270 0.0521 -0.0993 0.1422 0.0836 -0.0238 0.0036 0.0416 -0.0001 0.0171 61 H23 1s -0.0039 -0.0125 -0.0152 -0.0056 0.0117 -0.0181 -0.0418 -0.0190 -0.0007 -0.0077 62 H23 1s -0.0445 -0.0966 -0.1733 0.2671 0.1761 -0.0715 -0.0469 -0.0399 0.0126 -0.0188 63 O1 1s -0.0564 0.1862 -0.2583 0.0559 0.0578 -0.0397 -0.0798 0.0016 -0.0001 0.0007 64 O1 1s -0.1142 0.3284 -0.5194 0.1123 0.1479 -0.1177 -0.2461 -0.0507 0.0152 -0.0238 65 O1 2px -0.0156 0.0565 -0.0649 0.0405 0.0166 0.0011 0.0168 0.0220 -0.0043 0.0099 66 O1 2px 0.0767 -0.2017 0.3207 -0.2295 -0.0973 -0.0007 -0.0866 -0.0724 0.0055 -0.0308 67 O1 2px 0.0226 0.0331 0.0714 -0.2099 -0.0502 -0.0466 -0.2001 -0.0585 -0.0015 -0.0238 68 O1 2pz 0.0304 0.0106 -0.0091 0.0053 -0.0028 0.0106 -0.0057 -0.0001 -0.0056 -0.0013 69 O1 2pz -0.0843 -0.0435 0.0286 0.0030 -0.0412 -0.0946 0.0262 0.0142 -0.0083 -0.0349 70 O1 2pz 0.0617 -0.0077 -0.0293 -0.2267 0.3830 0.1751 0.0722 0.0465 -0.0460 -0.1189 71 O1 3d0 0.0034 0.0214 0.0085 -0.0113 -0.0129 0.0093 0.0165 0.0031 -0.0021 0.0017 72 O1 3d1+ 0.0273 0.0171 -0.0102 -0.0080 0.0184 0.0116 0.0012 0.0014 -0.0009 -0.0036 73 O1 3d2+ -0.0092 0.0315 -0.0420 0.0178 0.0067 0.0009 0.0075 0.0058 -0.0012 0.0026 74 O23 1s -0.1059 -0.2780 -0.3894 0.1788 0.0708 -0.0047 0.0546 -0.0015 0.0004 -0.0006 75 O23 1s -0.2172 -0.5211 -0.8033 0.4444 0.1663 0.0075 0.1867 0.0545 0.0140 0.0196 76 O23 2px 0.0148 0.0404 0.0491 -0.0359 -0.0173 0.0035 -0.0063 0.0116 0.0008 0.0046 77 O23 2px -0.0732 -0.1225 -0.2707 0.1906 0.1125 -0.0411 -0.0180 -0.0444 0.0067 -0.0195 78 O23 2px -0.0210 0.0733 -0.0963 0.1907 0.0658 0.0151 0.1186 -0.0682 0.0149 -0.0309 79 O23 2py 0.0223 0.0689 0.0862 -0.0459 -0.0371 0.0232 0.0336 0.0194 0.0015 0.0077 80 O23 2py -0.1188 -0.3099 -0.4552 0.2825 0.2131 -0.1197 -0.1536 -0.0566 0.0095 -0.0250 81 O23 2py -0.0365 -0.0524 -0.1489 0.1295 0.2076 -0.1772 -0.3464 -0.0248 0.0158 -0.0132 82 O23 2pz 0.0634 -0.0116 -0.0123 -0.0054 0.0059 -0.0085 0.0052 -0.0017 -0.0109 0.0011 83 O23 2pz -0.1811 0.0503 0.0373 0.0879 -0.1442 -0.0217 -0.0429 -0.0163 -0.0114 0.0351 84 O23 2pz 0.1273 -0.0056 -0.0521 -0.3891 0.6938 0.5132 0.0609 -0.0590 -0.0745 0.1182 85 O23 3d2- -0.0156 -0.0252 -0.0579 0.0229 0.0144 -0.0069 -0.0078 -0.0081 -0.0001 -0.0033 86 O23 3d1- -0.0505 0.0175 0.0090 0.0149 -0.0289 -0.0223 -0.0015 -0.0005 0.0013 0.0016 87 O23 3d0 0.0059 -0.0156 0.0253 -0.0368 -0.0179 0.0019 -0.0104 -0.0037 -0.0032 -0.0009 88 O23 3d1+ -0.0288 0.0075 0.0056 0.0121 -0.0204 -0.0046 -0.0053 0.0043 0.0002 -0.0098 89 O23 3d2+ 0.0076 0.0485 0.0273 -0.0106 -0.0089 0.0061 0.0095 -0.0020 0.0008 -0.0010 90 N12 1s -0.0089 -0.0273 -0.1514 -0.6043 -0.0668 1.2669 0.4210 -0.0025 0.0100 -0.0017 91 N12 2px 0.0010 0.0003 -0.0114 -0.0403 -0.0019 0.0497 0.0202 0.0025 -0.0036 0.0017 92 N12 2px -0.0001 0.0214 0.0270 0.0710 -0.0036 0.0525 -0.0574 -0.0211 -0.0102 -0.0193 93 N12 2py 0.0006 0.0019 -0.0191 -0.0566 -0.0129 0.1120 0.0322 0.0006 -0.0058 0.0053 94 N12 2py 0.0047 0.0062 0.0481 0.0655 0.0414 -0.0583 0.0425 0.0071 -0.0222 0.0146 95 N12 2pz 0.0066 0.0023 -0.0079 -0.0460 -0.0064 0.0849 0.0212 0.0015 -0.0043 0.0038 96 N12 2pz 0.0113 -0.0083 0.0044 0.0494 -0.0206 0.0219 -0.0058 -0.0052 -0.0044 0.0186 97 N3 1s -0.0046 -0.0154 -0.1177 -0.8775 0.3660 -0.3804 -0.1990 0.0039 0.0044 0.0025 98 N3 2px -0.0007 0.0062 0.0078 0.0452 -0.0135 0.0156 0.0062 0.0028 0.0030 0.0059 99 N3 2px -0.0022 0.0031 -0.0284 -0.0339 -0.0245 0.0256 0.0237 -0.0004 0.0125 0.0031 100 N3 2pz 0.0022 -0.0048 -0.0123 -0.1017 0.0401 -0.0415 -0.0151 -0.0021 -0.0018 -0.0041 101 N3 2pz 0.0085 0.0099 -0.0029 -0.0092 0.0111 -0.0463 0.0006 0.0045 -0.0031 -0.0196 102 N45 1s -0.0335 0.0133 -0.1446 -0.3583 -1.0275 -0.5254 0.8323 -0.0058 -0.0157 -0.0005 103 N45 2px -0.0037 0.0052 -0.0104 -0.0200 -0.0553 -0.0164 0.0290 0.0039 0.0048 0.0007 104 N45 2px 0.0100 0.0261 0.0187 0.0050 0.0667 -0.0802 0.0253 -0.0264 0.0144 -0.0011 105 N45 2py -0.0061 0.0052 -0.0181 -0.0414 -0.0901 -0.0467 0.0725 0.0058 0.0083 -0.0032 106 N45 2py 0.0159 -0.0105 0.0523 0.1018 0.0580 0.0448 -0.0130 0.0191 0.0181 -0.0031 107 N45 2pz 0.0066 -0.0058 0.0054 0.0304 0.0685 0.0378 -0.0497 -0.0049 -0.0054 0.0015 108 N45 2pz 0.0107 0.0269 -0.0099 0.0066 -0.0328 0.0199 -0.0388 -0.0120 -0.0117 0.0171 109 N6 1s -0.0208 -0.0229 -0.0600 -0.1424 -0.6355 0.1516 -0.8098 0.0031 -0.0085 0.0011 110 N6 2px 0.0036 0.0101 0.0075 0.0177 0.0643 -0.0162 0.0721 0.0053 -0.0058 -0.0021 111 N6 2px -0.0087 -0.0056 -0.0256 -0.0343 -0.0403 0.0097 0.0264 -0.0002 -0.0116 -0.0035 112 N6 2pz 0.0036 0.0056 0.0006 0.0086 0.0454 -0.0144 0.0481 0.0039 -0.0034 -0.0013 113 N6 2pz 0.0076 -0.0247 0.0002 -0.0115 -0.0057 -0.0291 0.0331 0.0099 -0.0077 -0.0165 Orbital 111 112 113 Energy 40.4148 56.3672 56.5093 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0029 -1.0256 -1.3536 2 FE1 1s -0.0233 -0.9866 -1.3310 3 FE1 1s 0.0417 0.5675 0.8061 4 FE1 1s -0.0107 -0.3825 -0.7263 5 FE1 1s -0.2627 0.0672 0.5229 6 FE1 1s -0.0058 -0.0014 -0.0206 7 FE1 2px 0.0414 -0.0003 -0.0003 8 FE1 2px 0.0265 -0.0002 -0.0003 9 FE1 2px -0.0141 0.0001 0.0002 10 FE1 2px 0.0102 0.0000 -0.0002 11 FE1 2px 0.0027 0.0000 -0.0001 12 FE1 2pz 1.0708 0.0083 0.0083 13 FE1 2pz 0.6889 0.0143 0.0154 14 FE1 2pz -0.3716 -0.0275 -0.0369 15 FE1 2pz 0.2155 0.0718 0.4086 16 FE1 2pz 0.0442 0.0056 -0.0529 17 FE1 3d0 0.0035 0.0003 0.0097 18 FE1 3d0 -0.0031 0.0125 -0.0540 19 FE1 3d0 -0.0885 -0.0512 -0.2263 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0001 0.0000 0.0000 22 FE1 3d1+ -0.0040 0.0000 0.0000 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ -0.0001 0.0000 0.0000 25 FE1 3d2+ 0.0023 0.0000 -0.0001 26 FE1 4f0 -0.0002 -0.0032 0.0015 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ -0.0001 0.0000 0.0000 29 FE1 4f3+ -0.0007 -0.0021 -0.0020 30 FE2 1s 0.0020 -1.3480 1.0333 31 FE2 1s -0.0141 -1.3048 1.0221 32 FE2 1s 0.0213 0.7614 -0.6271 33 FE2 1s 0.0643 -0.5617 0.5989 34 FE2 1s 0.1350 0.2047 -0.4862 35 FE2 1s 0.0369 -0.0068 0.0195 36 FE2 2px -0.0219 -0.0002 0.0001 37 FE2 2px -0.0141 -0.0001 0.0001 38 FE2 2px 0.0077 0.0001 -0.0001 39 FE2 2px -0.0084 -0.0001 0.0002 40 FE2 2px -0.0023 0.0000 0.0000 41 FE2 2pz -0.6332 -0.0100 0.0056 42 FE2 2pz -0.4093 -0.0176 0.0109 43 FE2 2pz 0.2216 0.0362 -0.0282 44 FE2 2pz -0.0164 -0.1775 0.3749 45 FE2 2pz 0.0824 0.0088 -0.0525 46 FE2 3d0 0.0020 0.0029 -0.0092 47 FE2 3d0 0.0104 -0.0022 0.0554 48 FE2 3d0 -0.0381 -0.1096 0.2048 49 FE2 3d1+ 0.0001 0.0000 0.0000 50 FE2 3d1+ -0.0005 0.0000 0.0000 51 FE2 3d1+ -0.0036 0.0000 0.0000 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0000 0.0000 0.0000 54 FE2 3d2+ -0.0018 0.0000 0.0002 55 FE2 4f0 0.0010 0.0027 0.0023 56 FE2 4f1+ -0.0001 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0004 -0.0025 0.0014 59 H1 1s -0.0049 0.0021 0.0003 60 H1 1s 0.0168 0.0733 0.0099 61 H23 1s -0.0104 0.0041 0.0005 62 H23 1s 0.0321 0.1467 0.0198 63 O1 1s 0.0004 0.0407 0.0055 64 O1 1s 0.0374 0.1217 0.0165 65 O1 2px -0.0076 0.0103 0.0014 66 O1 2px -0.0087 -0.1078 -0.0145 67 O1 2px -0.0303 -0.1113 -0.0149 68 O1 2pz 0.0014 0.0008 -0.0061 69 O1 2pz 0.0003 -0.0106 0.0783 70 O1 2pz 0.0057 0.0241 -0.1773 71 O1 3d0 -0.0069 -0.0024 -0.0003 72 O1 3d1+ 0.0001 0.0023 -0.0169 73 O1 3d2+ -0.0021 0.0066 0.0009 74 O23 1s 0.0008 0.0812 0.0110 75 O23 1s 0.0769 0.2431 0.0328 76 O23 2px 0.0079 -0.0103 -0.0014 77 O23 2px 0.0075 0.1079 0.0146 78 O23 2px 0.0287 0.1114 0.0152 79 O23 2py 0.0137 -0.0179 -0.0024 80 O23 2py 0.0132 0.1868 0.0252 81 O23 2py 0.0509 0.1928 0.0259 82 O23 2pz 0.0029 0.0017 -0.0122 83 O23 2pz 0.0047 -0.0212 0.1566 84 O23 2pz 0.0255 0.0482 -0.3552 85 O23 3d2- -0.0039 0.0115 0.0016 86 O23 3d1- -0.0003 -0.0040 0.0293 87 O23 3d0 -0.0140 -0.0047 -0.0006 88 O23 3d1+ -0.0006 -0.0023 0.0169 89 O23 3d2+ 0.0021 -0.0066 -0.0009 90 N12 1s -0.0160 0.0028 -0.0044 91 N12 2px 0.0048 -0.0013 0.0000 92 N12 2px 0.0008 -0.0210 -0.0344 93 N12 2py 0.0084 -0.0022 0.0001 94 N12 2py 0.0030 -0.0364 -0.0597 95 N12 2pz 0.0048 -0.0030 -0.0014 96 N12 2pz 0.0189 -0.0060 -0.0303 97 N3 1s -0.0079 0.0014 -0.0022 98 N3 2px -0.0045 0.0013 -0.0001 99 N3 2px -0.0013 0.0210 0.0345 100 N3 2pz 0.0022 -0.0015 -0.0007 101 N3 2pz 0.0083 -0.0030 -0.0152 102 N45 1s -0.0094 0.0015 0.0050 103 N45 2px 0.0026 -0.0012 -0.0004 104 N45 2px -0.0046 -0.0295 0.0277 105 N45 2py 0.0043 -0.0021 -0.0007 106 N45 2py -0.0083 -0.0510 0.0481 107 N45 2pz -0.0021 0.0033 -0.0005 108 N45 2pz -0.0127 0.0138 -0.0275 109 N6 1s -0.0047 0.0007 0.0025 110 N6 2px -0.0027 0.0012 0.0004 111 N6 2px 0.0045 0.0294 -0.0277 112 N6 2pz -0.0011 0.0016 -0.0002 113 N6 2pz -0.0074 0.0069 -0.0138 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.0583 -3.0542 -1.7083 -1.0779 -0.9632 -0.8723 -0.7961 -0.7833 -0.7453 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.5000 1 FE1 2py -0.0104 -0.1098 -0.0043 -0.0059 -0.0066 0.0001 0.0055 0.0064 0.0005 0.0000 2 FE1 2py -0.0687 -0.7268 -0.0300 -0.0419 -0.0468 0.0005 0.0392 0.0453 0.0036 0.0001 3 FE1 2py -0.0380 -0.3977 -0.0098 -0.0204 -0.0179 0.0017 0.0372 0.0419 0.0154 0.0057 4 FE1 2py 0.0017 -0.0080 0.0081 0.0114 0.0377 -0.0079 -0.0761 -0.0105 -0.0092 0.0012 5 FE1 2py 0.0017 -0.0014 -0.0024 0.0068 0.0061 -0.0252 -0.0995 -0.2332 -0.0716 -0.0531 6 FE1 3d2- 0.0004 0.0045 -0.0099 -0.0190 -0.0323 -0.0178 -0.0297 -0.0351 0.0138 -0.0906 7 FE1 3d2- 0.0002 0.0015 -0.0063 -0.0064 -0.0189 -0.0148 -0.0285 -0.0405 0.0065 -0.0407 8 FE1 3d2- 0.0018 0.0000 0.0012 -0.0205 0.0030 0.0098 -0.0839 -0.0012 -0.0590 -0.0400 9 FE1 3d1- 0.0002 0.0017 -0.0156 -0.0429 -0.0296 -0.0029 -0.0230 -0.0478 -0.0386 0.8581 10 FE1 3d1- 0.0007 -0.0002 -0.0099 -0.0152 -0.0152 0.0000 -0.0297 -0.0619 -0.0389 0.3021 11 FE1 3d1- -0.0042 0.0003 0.0083 -0.0010 -0.0133 -0.0134 -0.0641 -0.2154 -0.0664 -0.0799 12 FE1 4f3- -0.0004 -0.0041 0.0000 0.0000 0.0001 -0.0001 -0.0003 -0.0002 0.0006 0.0005 13 FE1 4f2- 0.0000 -0.0002 0.0008 0.0012 0.0012 0.0007 0.0002 -0.0001 -0.0012 -0.0016 14 FE1 4f1- -0.0004 -0.0037 0.0004 0.0013 -0.0004 -0.0003 0.0001 0.0000 0.0002 -0.0006 15 FE2 2py -0.1104 0.0105 -0.0044 -0.0057 0.0075 0.0013 0.0065 -0.0045 0.0005 -0.0003 16 FE2 2py -0.7323 0.0698 -0.0309 -0.0404 0.0534 0.0091 0.0466 -0.0322 0.0037 -0.0019 17 FE2 2py -0.3913 0.0375 -0.0096 -0.0196 0.0211 0.0042 0.0440 -0.0288 0.0145 -0.0003 18 FE2 2py -0.0133 0.0020 0.0069 0.0140 -0.0451 -0.0040 -0.0501 -0.0236 -0.0076 -0.0193 19 FE2 2py -0.0023 0.0003 -0.0055 0.0117 -0.0149 0.0062 -0.1713 0.2067 -0.0864 0.0073 20 FE2 3d2- 0.0021 -0.0002 -0.0069 0.0209 0.0958 -0.6510 0.1057 0.0636 -0.2129 0.0061 21 FE2 3d2- 0.0021 -0.0002 -0.0059 0.0024 0.0431 -0.2290 0.0096 0.0501 -0.0757 0.0039 22 FE2 3d2- -0.0020 0.0006 0.0066 -0.0130 -0.0041 -0.0399 -0.1094 -0.0323 -0.0561 -0.0349 23 FE2 3d1- -0.0040 0.0003 0.0129 0.0675 0.0104 -0.4545 0.1468 -0.0197 -0.1238 0.0073 24 FE2 3d1- -0.0022 0.0001 0.0100 0.0292 -0.0089 -0.1593 0.0913 -0.0473 -0.0225 0.0013 25 FE2 3d1- -0.0052 0.0010 -0.0048 0.0028 -0.0125 -0.0237 0.0910 -0.1955 0.0558 -0.0306 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0008 -0.0001 -0.0005 0.0012 0.0001 27 FE2 4f2- -0.0106 0.0010 -0.0011 -0.0014 0.0017 -0.0008 0.0003 -0.0006 0.0014 -0.0002 28 FE2 4f1- 0.0049 -0.0005 0.0007 0.0017 0.0001 -0.0012 0.0002 0.0001 -0.0001 -0.0002 29 H23 1s -0.0001 0.0004 -0.1534 0.3012 -0.0109 0.0363 -0.0112 -0.0020 -0.0241 0.0363 30 H23 1s -0.0035 0.0018 0.0116 0.0321 0.0080 0.0403 0.1634 0.0299 0.0829 0.0649 31 O1 2py -0.0002 -0.0003 0.0023 0.0286 0.0008 -0.1661 -0.2233 -0.0386 0.5166 0.0471 32 O1 2py -0.0007 -0.0014 0.0034 0.0206 0.0015 -0.1261 -0.1710 -0.0295 0.4427 0.0517 33 O1 2py 0.0014 0.0009 0.0006 0.0049 0.0024 -0.0097 0.1235 0.0147 0.1924 0.0512 34 O1 3d2- 0.0005 0.0005 -0.0006 -0.0014 0.0000 0.0007 -0.0010 -0.0001 0.0034 0.0013 35 O1 3d1- 0.0003 -0.0005 0.0000 0.0000 0.0001 0.0010 -0.0004 -0.0010 0.0007 -0.0005 36 O23 1s -0.0088 -0.0044 0.6619 0.1030 0.0014 0.0242 0.0362 0.0062 -0.0085 0.0661 37 O23 1s 0.0033 0.0061 -0.7605 -0.1555 -0.0024 -0.0512 0.0550 -0.0007 0.1306 -0.1017 38 O23 2px 0.0041 0.0021 0.0286 -0.3773 0.0435 0.0041 0.0181 0.0077 0.0170 0.0052 39 O23 2px 0.0007 0.0033 0.0056 -0.2978 0.0316 0.0007 0.0303 0.0098 0.0238 -0.0147 40 O23 2px 0.0000 0.0002 0.0184 -0.0534 0.0027 0.0037 -0.0150 -0.0144 -0.0056 -0.0259 41 O23 2py 0.0056 0.0035 0.0532 -0.6727 0.0131 -0.0937 -0.0156 0.0016 0.0432 -0.0918 42 O23 2py -0.0005 0.0040 0.0158 -0.5409 0.0104 -0.0665 0.0449 0.0094 0.0646 -0.0884 43 O23 2py -0.0011 0.0022 0.0363 -0.0943 0.0054 0.0262 0.2777 0.0385 0.1368 0.0216 44 O23 2pz -0.0057 0.0054 -0.0008 -0.0279 -0.8791 -0.1018 0.0402 -0.0488 -0.0252 -0.0604 45 O23 2pz -0.0007 0.0042 0.0018 -0.0238 -0.6665 -0.0789 0.0218 0.0266 -0.0209 -0.0594 46 O23 2pz -0.0007 -0.0025 0.0067 -0.0053 -0.0454 -0.0630 0.0024 -0.3368 0.0064 -0.0767 47 O23 3d2- 0.0010 0.0012 -0.0237 0.0177 0.0000 0.0043 -0.0001 0.0003 -0.0008 0.0054 48 O23 3d1- -0.0010 0.0020 -0.0004 0.0020 0.0001 0.0011 -0.0005 0.0052 0.0007 0.0043 49 O23 3d0 0.0008 0.0007 0.0071 -0.0175 0.0024 -0.0055 0.0027 0.0007 0.0027 -0.0030 50 O23 3d1+ -0.0010 0.0016 0.0000 0.0016 -0.0004 -0.0021 0.0001 0.0052 -0.0006 0.0041 51 O23 3d2+ 0.0001 -0.0002 0.0144 -0.0127 -0.0001 0.0013 0.0014 0.0000 -0.0015 -0.0017 52 N12 1s -0.0001 -0.0018 -0.0008 -0.0023 0.0006 -0.0069 -0.0708 -0.1083 -0.0474 -0.0177 53 N12 2px 0.0002 0.0015 0.0000 0.0054 -0.0042 0.0163 0.1813 0.2726 0.1220 0.0482 54 N12 2px -0.0012 0.0015 0.0007 0.0105 -0.0047 0.0148 0.1883 0.2595 0.1202 0.0852 55 N12 2py 0.0002 0.0023 0.0006 0.0100 -0.0039 0.0292 0.3101 0.4648 0.2044 0.0922 56 N12 2py 0.0006 0.0045 -0.0035 0.0075 -0.0133 0.0356 0.3796 0.5748 0.2503 0.1723 57 N12 2pz 0.0002 0.0020 0.0003 0.0077 -0.0056 0.0249 0.2610 0.3880 0.1666 0.0804 58 N12 2pz 0.0016 0.0023 -0.0038 0.0047 0.0011 0.0304 0.2788 0.4587 0.1977 0.1367 59 N3 2py 0.0000 -0.0002 0.0016 0.0010 0.0025 0.0005 -0.0023 -0.0033 -0.0019 0.0087 60 N3 2py 0.0011 0.0003 0.0011 -0.0041 -0.0011 0.0053 0.0280 0.0680 0.0199 0.0211 61 N45 1s -0.0021 0.0002 -0.0006 -0.0007 -0.0034 -0.0046 -0.0997 0.0877 -0.0446 0.0003 62 N45 2px 0.0018 -0.0002 -0.0003 0.0019 0.0122 0.0037 0.2510 -0.2155 0.1096 0.0002 63 N45 2px 0.0031 -0.0007 -0.0018 0.0008 0.0146 0.0289 0.2690 -0.2004 0.1151 0.0084 64 N45 2py 0.0029 -0.0003 -0.0002 0.0028 0.0158 0.0209 0.4247 -0.3672 0.1882 -0.0008 65 N45 2py 0.0067 -0.0005 -0.0054 -0.0043 0.0351 0.0274 0.5490 -0.4745 0.2421 -0.0016 66 N45 2pz -0.0028 0.0003 0.0004 -0.0014 -0.0153 -0.0243 -0.3525 0.3039 -0.1545 0.0007 67 N45 2pz 0.0002 -0.0002 0.0015 0.0014 -0.0095 0.0037 -0.3715 0.3671 -0.1854 0.0103 68 N6 2py -0.0001 0.0000 0.0002 -0.0002 -0.0026 0.0073 -0.0046 0.0020 0.0016 -0.0002 69 N6 2py 0.0002 0.0004 -0.0010 -0.0036 0.0048 -0.0091 0.0388 -0.0611 0.0197 -0.0083 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1780 -0.1266 -0.1216 -0.0559 -0.0364 -0.0320 -0.0251 Occ. No. 1.0000 1.0000 1.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0023 -0.0042 0.0013 -0.0011 -0.0011 0.0005 0.0003 0.0006 -0.0047 -0.0012 2 FE1 2py 0.0161 -0.0307 0.0094 -0.0082 -0.0079 0.0035 0.0020 0.0047 -0.0343 -0.0088 3 FE1 2py 0.0025 -0.0110 0.0054 0.0046 -0.0030 0.0107 0.0103 -0.0066 -0.0231 0.0065 4 FE1 2py -0.0221 0.0979 -0.0240 -0.1639 0.0525 -0.4700 -0.0998 0.3134 0.4504 -0.2012 5 FE1 2py -0.0388 0.1743 -0.0435 0.0532 1.8582 1.3499 -1.3971 0.8115 -0.5580 -0.7121 6 FE1 3d2- 0.0279 0.0826 0.8554 -0.0014 -0.0293 -0.0132 0.0165 0.0146 0.0003 0.0161 7 FE1 3d2- 0.0119 0.0171 0.2988 0.0052 -0.0069 0.0256 0.0062 0.0034 0.0049 0.0019 8 FE1 3d2- 0.0223 -0.0092 -0.0155 -0.0698 -0.1200 -0.5565 -0.0442 -0.1238 -0.3859 0.2118 9 FE1 3d1- -0.0496 -0.0501 0.1201 0.0340 0.0165 -0.0478 0.0117 0.0008 -0.0021 -0.0145 10 FE1 3d1- -0.0161 -0.0124 0.0339 0.0238 0.0179 0.0082 -0.0011 -0.0137 -0.0086 -0.0048 11 FE1 3d1- 0.0343 -0.1256 -0.0649 0.0829 -0.3608 0.0789 0.2871 0.0532 0.1637 -0.0039 12 FE1 4f3- 0.0008 0.0007 -0.0023 -0.0002 -0.0002 0.0000 -0.0001 0.0001 0.0000 -0.0016 13 FE1 4f2- 0.0010 -0.0013 -0.0001 0.0007 0.0008 -0.0003 0.0000 0.0008 -0.0004 -0.0011 14 FE1 4f1- -0.0001 0.0000 0.0005 0.0001 0.0000 -0.0005 -0.0001 0.0005 -0.0013 -0.0001 15 FE2 2py 0.0011 -0.0013 0.0003 -0.0036 0.0012 0.0008 -0.0014 -0.0018 -0.0050 -0.0006 16 FE2 2py 0.0077 -0.0096 0.0025 -0.0258 0.0089 0.0060 -0.0100 -0.0130 -0.0360 -0.0041 17 FE2 2py 0.0006 -0.0022 0.0012 0.0028 0.0117 0.0078 -0.0121 -0.0048 -0.0197 -0.0142 18 FE2 2py -0.0049 0.0180 -0.0173 -0.2085 -0.1845 -0.4069 0.3173 0.2361 0.3305 0.3211 19 FE2 2py 0.0172 -0.0409 0.0102 1.2728 -1.6151 0.3926 0.1773 -1.4023 -1.5830 0.7812 20 FE2 3d2- 0.0544 -0.0003 -0.0038 0.0217 -0.0985 0.0881 -0.0119 0.3463 0.0737 -0.0122 21 FE2 3d2- 0.0203 -0.0045 0.0013 0.0177 -0.0717 0.0653 0.0165 0.1997 0.0378 -0.0003 22 FE2 3d2- 0.0157 -0.0015 -0.0295 -0.0450 0.2741 -0.1001 -0.1384 0.6093 -0.2763 -0.2211 23 FE2 3d1- 0.0278 0.0326 -0.0047 -0.0021 0.1013 -0.1476 -0.1055 -0.5026 -0.0074 0.0238 24 FE2 3d1- 0.0064 0.0189 -0.0031 -0.0311 0.0730 -0.1351 -0.0768 -0.3368 0.0058 0.0226 25 FE2 3d1- 0.0119 -0.0536 -0.0274 0.2935 -0.2690 0.1526 0.0734 0.2449 -0.2994 -0.0362 26 FE2 4f3- 0.0009 0.0001 -0.0001 -0.0001 0.0002 0.0000 -0.0008 0.0000 -0.0002 -0.0010 27 FE2 4f2- -0.0004 -0.0003 -0.0001 0.0004 -0.0009 0.0002 -0.0011 0.0015 0.0019 -0.0003 28 FE2 4f1- -0.0001 0.0002 0.0002 -0.0001 0.0005 -0.0012 -0.0010 -0.0016 -0.0011 0.0007 29 H23 1s 0.0094 -0.0374 0.0166 -0.0554 -0.0846 0.1463 -0.0563 0.0293 0.0371 0.0074 30 H23 1s 0.0164 -0.0765 0.0441 -0.2577 -0.0974 -0.2935 0.1195 0.5232 0.5949 -0.0030 31 O1 2py 0.0426 -0.0069 -0.0450 -0.0536 -0.0236 -0.0658 -0.0601 0.0371 -0.0788 0.0795 32 O1 2py 0.0307 -0.0030 -0.0428 -0.0272 -0.0250 -0.0825 -0.0960 0.0334 -0.1486 0.1716 33 O1 2py -0.0037 -0.0208 0.0181 -0.2203 -0.0779 0.0475 0.5435 -0.2569 1.0850 -0.7633 34 O1 3d2- 0.0015 -0.0009 -0.0012 -0.0016 -0.0008 0.0023 -0.0001 -0.0002 -0.0010 -0.0039 35 O1 3d1- -0.0001 0.0001 0.0010 -0.0006 0.0019 0.0003 -0.0034 -0.0024 0.0026 -0.0001 36 O23 1s 0.0291 -0.0824 0.0539 -0.0821 -0.0695 0.1141 -0.0391 0.0593 -0.0601 -0.0035 37 O23 1s -0.0925 0.2832 -0.1007 0.4227 0.2096 -0.0991 0.0740 -0.1892 0.1010 0.0194 38 O23 2px 0.8252 0.1641 -0.0388 -0.0290 -0.0205 0.1475 0.0215 -0.0721 0.1061 0.0894 39 O23 2px 0.5740 0.0842 -0.0399 -0.0934 -0.0381 0.1579 0.0643 -0.0106 0.2744 0.1969 40 O23 2px -0.0257 0.2364 -0.0228 -0.1181 0.2066 -1.7417 -0.2486 0.7161 -0.6477 -1.1827 41 O23 2py -0.4351 -0.1909 -0.0317 -0.1617 -0.1137 0.1419 -0.1237 -0.1116 -0.0073 -0.0278 42 O23 2py -0.2970 -0.1609 -0.0421 -0.2549 -0.1794 0.1217 -0.2033 -0.0832 0.0773 -0.0688 43 O23 2py -0.0938 0.2399 0.0222 -0.2624 0.5697 -2.5741 1.7726 1.3103 2.1769 0.5222 44 O23 2pz 0.0197 0.0769 -0.1044 -0.0825 0.0260 0.0618 0.0315 0.0372 -0.0224 0.0830 45 O23 2pz 0.0042 0.0996 -0.1046 -0.1094 0.0435 0.0481 0.0135 -0.0117 -0.0272 0.1208 46 O23 2pz 0.0427 -0.1551 -0.0770 0.2476 0.7187 0.5407 -0.6293 1.8285 0.4913 -1.6834 47 O23 3d2- -0.0052 -0.0017 0.0018 0.0038 -0.0012 0.0060 0.0042 0.0097 0.0094 0.0030 48 O23 3d1- -0.0005 0.0009 0.0049 -0.0021 0.0071 -0.0037 -0.0023 -0.0166 -0.0016 0.0062 49 O23 3d0 0.0017 -0.0067 0.0023 -0.0046 0.0026 -0.0020 0.0028 0.0000 -0.0100 -0.0020 50 O23 3d1+ -0.0016 0.0033 0.0006 -0.0012 -0.0008 -0.0015 0.0060 -0.0064 -0.0042 0.0014 51 O23 3d2+ -0.0069 -0.0040 -0.0026 -0.0027 0.0014 0.0008 0.0019 -0.0043 -0.0023 0.0072 52 N12 1s 0.0102 -0.0156 -0.0131 -0.0047 -0.0073 -0.0072 0.0048 0.0040 -0.0141 -0.0111 53 N12 2px -0.0127 -0.0058 0.0480 0.0139 -0.0141 -0.0170 0.0403 -0.0830 0.0614 -0.1970 54 N12 2px -0.0213 -0.0016 0.0567 0.0466 -0.0745 0.0626 0.1504 -0.2186 0.3124 -0.6072 55 N12 2py -0.0430 0.0574 0.0714 0.0117 0.0045 -0.0117 0.0466 -0.0587 0.1538 0.1504 56 N12 2py -0.0580 0.0915 0.1379 -0.0260 -0.1407 -0.1882 0.1619 -0.1494 0.5743 0.3808 57 N12 2pz -0.0333 0.0401 0.0555 -0.0208 -0.0596 -0.0414 0.0053 0.0762 -0.1092 0.0455 58 N12 2pz -0.0473 0.0906 0.1115 -0.1072 -0.1763 -0.2347 0.0085 0.1329 -0.2787 0.1803 59 N3 2py -0.0847 0.3181 -0.0095 -0.0910 -0.1338 0.0258 0.0292 -0.0236 0.0217 -0.0418 60 N3 2py -0.1806 0.6857 0.0122 -0.2572 -0.3946 -0.0969 0.1038 -0.0666 0.0292 -0.0789 61 N45 1s 0.0051 -0.0018 0.0018 -0.0215 0.0155 -0.0116 -0.0045 -0.0375 -0.0204 -0.0011 62 N45 2px -0.0097 -0.0034 -0.0030 -0.0279 0.0322 0.0259 0.1313 0.0549 -0.0561 -0.1426 63 N45 2px -0.0160 -0.0007 0.0047 -0.1148 0.0625 0.0519 0.4694 0.0689 -0.0721 -0.3236 64 N45 2py -0.0211 0.0008 -0.0054 0.0473 -0.0282 0.0136 0.0548 0.1541 0.1842 -0.0115 65 N45 2py -0.0274 0.0102 -0.0069 -0.0738 -0.0171 -0.0270 0.2954 0.5664 0.6346 -0.0207 66 N45 2pz 0.0158 0.0042 0.0032 0.0085 0.0177 0.0183 0.1737 -0.0933 -0.0408 -0.0615 67 N45 2pz 0.0116 0.0282 0.0133 0.0093 0.0206 -0.0713 0.3891 -0.5423 -0.1860 -0.1304 68 N6 2py -0.0011 0.0039 -0.0004 0.0443 -0.0446 -0.0350 -0.1534 0.0148 0.1242 -0.0658 69 N6 2py 0.0003 0.0024 -0.0071 0.0608 -0.0557 -0.1226 -0.4517 0.1931 0.3603 -0.2016 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0232 -0.0071 0.0233 0.0418 0.0507 0.1042 0.1084 0.1467 0.1798 0.2076 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0009 0.0010 -0.0013 -0.0036 -0.0031 -0.0173 0.0091 0.0026 0.0066 -0.0032 2 FE1 2py -0.0067 0.0073 -0.0095 -0.0262 -0.0229 -0.1258 0.0664 0.0193 0.0480 -0.0232 3 FE1 2py 0.0119 -0.0014 -0.0023 -0.0371 -0.0118 -0.1073 0.0460 -0.0038 0.0572 -0.0288 4 FE1 2py -0.2606 0.1083 0.1534 0.8318 0.1322 1.4857 -0.9728 0.2393 -0.7272 0.6065 5 FE1 2py -0.8311 0.4945 -0.1894 0.6437 -0.4126 -0.0392 0.9720 -0.3698 0.2419 -0.0791 6 FE1 3d2- -0.0240 -0.0238 0.0231 -0.0003 0.0237 -0.0061 0.0240 0.0201 0.0481 0.1087 7 FE1 3d2- -0.0249 -0.0091 0.0431 -0.0037 0.0292 0.0287 0.0471 -0.0246 0.0492 0.1044 8 FE1 3d2- 0.3981 -0.0482 -0.7672 -0.2257 -0.3269 -0.2654 -0.8676 -0.0503 -0.6904 -2.6323 9 FE1 3d1- 0.0151 0.0207 -0.0011 0.0104 -0.0170 -0.0296 0.0277 -0.0338 -0.0241 -0.0829 10 FE1 3d1- 0.0198 0.0065 -0.0193 -0.0123 -0.0076 0.0392 -0.0163 -0.0323 -0.0443 -0.0746 11 FE1 3d1- -0.1319 -0.0036 0.6466 0.0947 0.2008 0.0236 0.3957 -0.2134 0.7898 1.7721 12 FE1 4f3- 0.0000 0.0016 0.0001 0.0004 -0.0008 -0.0001 0.0005 0.0001 0.0001 0.0006 13 FE1 4f2- -0.0001 0.0007 0.0004 0.0005 -0.0002 -0.0021 0.0003 -0.0009 0.0022 0.0001 14 FE1 4f1- -0.0010 0.0002 0.0011 -0.0002 0.0000 -0.0012 0.0009 -0.0023 0.0008 -0.0004 15 FE2 2py 0.0026 0.0018 -0.0018 0.0032 -0.0007 -0.0108 -0.0146 -0.0033 -0.0019 0.0100 16 FE2 2py 0.0191 0.0129 -0.0132 0.0234 -0.0049 -0.0787 -0.1070 -0.0236 -0.0137 0.0734 17 FE2 2py 0.0011 0.0114 -0.0039 0.0162 0.0022 -0.0721 -0.0857 -0.0364 -0.0063 0.0656 18 FE2 2py 0.2536 -0.2470 -0.1166 -0.6138 -0.0261 0.8868 1.3188 0.7918 0.1789 -1.0354 19 FE2 2py 0.7769 -0.2686 -0.7064 -0.2319 -0.0365 0.3665 -0.5661 -0.5296 -0.2660 -0.1674 20 FE2 3d2- 0.1957 0.0041 -0.0540 -0.0600 0.0397 -0.0331 -0.1062 -0.0214 0.0905 -0.0175 21 FE2 3d2- 0.1418 -0.0100 -0.0365 -0.0664 0.0455 -0.0019 -0.0935 -0.0366 0.0957 -0.0532 22 FE2 3d2- -0.3574 0.3363 0.2738 0.8805 -0.4768 0.0152 1.2024 -0.5784 -1.8339 1.4616 23 FE2 3d1- -0.2600 -0.0102 0.0644 0.0299 -0.0215 0.0247 0.0822 0.1325 0.0623 -0.0487 24 FE2 3d1- -0.1697 -0.0116 0.0189 -0.0044 -0.0084 -0.0233 0.0137 0.0979 0.0739 -0.0275 25 FE2 3d1- -0.1334 0.1323 0.1882 0.6716 -0.3237 0.2701 0.7783 -0.3047 -1.3286 0.9762 26 FE2 4f3- 0.0000 -0.0014 0.0013 0.0010 -0.0011 0.0003 0.0006 -0.0002 0.0000 0.0006 27 FE2 4f2- -0.0010 -0.0001 -0.0009 0.0000 0.0001 0.0013 0.0009 0.0008 -0.0008 -0.0018 28 FE2 4f1- 0.0008 0.0003 0.0004 -0.0009 0.0003 -0.0010 -0.0010 -0.0022 -0.0002 -0.0004 29 H23 1s -0.0039 -0.0205 -0.0871 0.0393 -0.0310 -0.0136 -0.0396 0.3261 -0.0542 0.0695 30 H23 1s 0.1071 -0.1193 -0.4938 0.2030 -0.3331 -0.3823 -0.5929 3.7377 -0.8418 0.4838 31 O1 2py -0.0099 0.0245 -0.0654 0.0113 -0.0740 -0.0252 -0.0129 0.0008 0.1450 0.0723 32 O1 2py -0.0082 0.0385 -0.1555 -0.0090 -0.1829 -0.0069 -0.0418 -0.0111 0.4027 0.1667 33 O1 2py 0.1299 -0.3935 0.9939 -0.6071 1.8290 -0.8045 -0.3801 0.6662 0.7411 0.5201 34 O1 3d2- 0.0017 -0.0006 0.0017 -0.0023 0.0065 -0.0138 -0.0041 0.0034 0.0094 0.0075 35 O1 3d1- 0.0039 0.0059 -0.0010 0.0005 0.0008 0.0016 -0.0088 -0.0007 0.0001 -0.0058 36 O23 1s 0.0353 0.0151 -0.0525 0.0103 -0.0324 -0.1148 -0.0450 0.0515 0.0273 0.0483 37 O23 1s -0.1109 -0.0351 0.2963 0.0063 0.2095 1.1071 0.3792 -0.5957 -0.1251 -0.2894 38 O23 2px -0.0751 0.0067 0.0222 0.0139 -0.1073 0.0540 -0.0145 0.1616 -0.1569 -0.0507 39 O23 2px -0.1398 0.0329 0.0683 0.0567 -0.3385 0.1590 -0.0204 0.4907 -0.4607 -0.1128 40 O23 2px 0.5344 -0.2277 -1.1573 0.8510 1.3943 -0.0993 0.2766 1.4359 -1.6915 -0.3863 41 O23 2py -0.0646 -0.0374 -0.1074 0.0670 -0.0024 0.0439 0.0072 0.3138 -0.0706 0.0277 42 O23 2py -0.0922 -0.0897 -0.2602 0.1804 0.0310 0.2049 0.0057 0.8802 -0.2436 0.0403 43 O23 2py 0.2631 0.0945 1.0177 -0.6561 -0.9656 -1.2340 -1.1927 3.4411 -0.4489 0.7165 44 O23 2pz 0.1877 -0.0367 -0.0709 -0.0939 0.0426 0.0476 -0.1198 -0.0617 -0.1264 0.1899 45 O23 2pz 0.2587 -0.0750 -0.1790 -0.2292 0.0838 0.1157 -0.2689 -0.1215 -0.2872 0.3792 46 O23 2pz -2.0696 1.2109 2.1225 3.9607 -0.3844 0.0754 0.6937 -0.3761 -0.0834 2.6690 47 O23 3d2- 0.0031 -0.0002 -0.0018 -0.0008 -0.0076 -0.0063 -0.0075 0.0299 -0.0076 0.0073 48 O23 3d1- 0.0012 -0.0078 -0.0035 -0.0133 -0.0004 -0.0006 0.0122 0.0037 -0.0034 -0.0042 49 O23 3d0 0.0020 0.0047 0.0032 0.0006 -0.0050 -0.0156 0.0007 -0.0240 -0.0197 -0.0125 50 O23 3d1+ -0.0069 0.0037 -0.0024 -0.0114 0.0007 -0.0012 0.0228 0.0035 -0.0032 0.0100 51 O23 3d2+ -0.0029 0.0039 0.0077 -0.0065 -0.0110 -0.0157 -0.0064 -0.0151 0.0247 0.0091 52 N12 1s -0.0060 0.0074 -0.0106 0.0043 -0.0159 -0.0607 0.0656 0.0144 -0.0040 -0.0076 53 N12 2px 0.1152 0.2043 -0.0371 -0.0965 -0.1394 0.1000 0.0186 0.0272 0.0118 0.0995 54 N12 2px 0.2523 0.6979 0.1015 -0.2974 -0.4324 0.8265 0.0969 0.0309 0.2930 1.3567 55 N12 2py 0.1163 -0.1186 -0.0521 0.2277 0.0772 -0.0244 0.0210 -0.0300 -0.0248 0.0157 56 N12 2py 0.3371 -0.3553 -0.0937 0.9407 0.3488 0.3365 -0.2491 -0.2358 -0.0859 0.1552 57 N12 2pz -0.1561 -0.0633 0.1210 -0.1849 0.0617 0.0193 -0.1130 0.0767 -0.1035 -0.0503 58 N12 2pz -0.3820 -0.2493 0.2365 -0.8401 0.2537 0.5028 -1.0728 0.2500 -0.5890 -0.8151 59 N3 2py -0.0030 0.0635 0.0221 0.0488 -0.0773 -0.0582 -0.0275 -0.0329 -0.0033 -0.0768 60 N3 2py 0.0450 0.2183 -0.0645 0.1721 -0.3792 -0.3493 -0.2817 -0.1107 -0.2089 -1.0155 61 N45 1s 0.0000 -0.0008 -0.0195 0.0154 -0.0069 -0.0239 -0.0646 -0.0148 -0.0243 0.0218 62 N45 2px 0.0597 -0.2457 0.0503 0.0438 -0.1747 0.0605 -0.0405 0.0390 0.0857 -0.0412 63 N45 2px 0.2859 -0.8973 0.1168 -0.1440 -0.5444 0.4103 -0.2365 0.4453 1.0985 -0.8708 64 N45 2py -0.1534 0.0646 -0.2146 -0.0674 0.0870 -0.0234 0.0197 -0.0456 -0.0201 -0.0117 65 N45 2py -0.4136 0.1327 -0.7466 -0.4216 0.3677 0.1540 0.4699 -0.0848 0.0501 -0.3416 66 N45 2pz -0.1581 -0.0995 -0.2408 -0.0164 -0.0328 0.0248 -0.0362 -0.0775 0.0575 -0.0267 67 N45 2pz -0.3763 -0.4017 -1.2088 -0.3095 -0.0309 -0.2357 -0.9868 -0.2838 0.4994 -0.2913 68 N6 2py -0.0161 -0.1426 -0.0095 -0.0783 -0.1108 -0.0408 0.0274 -0.0716 -0.0557 0.0435 69 N6 2py -0.0992 -0.4116 0.0209 -0.1406 -0.5526 -0.1898 0.3557 -0.4774 -0.8170 0.6239 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2520 0.3191 0.7279 0.7521 0.8813 0.9477 1.0886 1.1283 1.1545 1.1701 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0040 -0.0155 0.0143 0.0123 0.0074 0.0017 0.0000 -0.0004 -0.0057 -0.0024 2 FE1 2py 0.0296 -0.1139 0.1073 0.0922 0.0557 0.0126 0.0002 -0.0028 -0.0431 -0.0181 3 FE1 2py 0.0255 -0.1104 -0.0658 -0.0552 -0.0255 0.0093 -0.0047 -0.0065 0.0222 0.0129 4 FE1 2py 0.3849 2.1575 0.4751 0.0056 -0.0596 -0.2855 0.4358 0.0078 -0.0485 0.0830 5 FE1 2py -0.6736 1.2459 -0.5926 -0.1750 -0.3108 0.0873 -0.4622 -0.0638 0.3536 0.1758 6 FE1 3d2- -0.0585 0.0180 -0.0694 0.0411 -0.3026 0.4189 0.1452 -0.0481 0.0223 -0.2618 7 FE1 3d2- -0.0188 -0.0111 0.2382 0.0186 0.6698 -0.8507 -0.2641 0.1089 -0.0645 0.5371 8 FE1 3d2- 1.0750 -0.4032 -0.0461 -0.1567 -1.0505 1.0425 -0.1114 0.1470 -0.4959 -0.4957 9 FE1 3d1- -0.0454 0.0223 -0.1668 -0.1757 0.2190 -0.1859 0.2105 0.0344 0.1766 -0.3775 10 FE1 3d1- -0.0167 0.0326 0.4833 0.4457 -0.3402 0.3911 -0.4265 -0.1034 -0.3787 0.7517 11 FE1 3d1- 0.5268 -2.2347 -0.8738 -0.4382 0.3346 -0.6111 0.0889 -0.0377 0.5615 -0.1728 12 FE1 4f3- 0.0003 -0.0001 -0.0005 0.0000 -0.0004 -0.0004 0.0009 0.0076 -0.0014 -0.0003 13 FE1 4f2- 0.0024 -0.0026 -0.0015 -0.0002 -0.0020 0.0009 -0.0006 0.0027 0.0027 0.0008 14 FE1 4f1- 0.0009 -0.0028 -0.0011 -0.0025 0.0015 0.0013 -0.0008 -0.0006 0.0013 0.0005 15 FE2 2py 0.0050 0.0148 -0.0112 0.0159 0.0080 -0.0025 -0.0014 -0.0001 -0.0065 -0.0013 16 FE2 2py 0.0368 0.1087 -0.0844 0.1191 0.0603 -0.0186 -0.0104 -0.0009 -0.0495 -0.0098 17 FE2 2py 0.0395 0.1095 0.0534 -0.0736 -0.0257 -0.0052 0.0077 -0.0088 0.0392 0.0084 18 FE2 2py 0.1405 -2.1994 -0.4853 0.1156 -0.0872 0.3305 0.3839 0.0184 -0.1015 0.0909 19 FE2 2py -0.7360 -1.1514 0.5517 -0.3474 -0.3659 -0.0780 -0.3334 -0.0237 0.1197 -0.3390 20 FE2 3d2- -0.1151 -0.0001 0.0833 0.0285 -0.3363 -0.3747 0.1391 -0.0579 0.0255 -0.0009 21 FE2 3d2- -0.0802 -0.0056 -0.1750 0.0071 0.7411 0.7404 -0.2198 0.1242 -0.0361 0.0799 22 FE2 3d2- 1.4119 0.1643 -0.0500 -0.1143 -1.1050 -0.9400 0.0435 0.0749 0.1787 -0.2249 23 FE2 3d1- 0.1081 0.0257 -0.1328 0.2359 -0.2317 -0.1665 -0.0843 -0.0290 -0.0017 -0.1561 24 FE2 3d1- 0.0813 0.0561 0.2907 -0.5093 0.3707 0.3908 0.0996 0.1067 -0.0595 0.2709 25 FE2 3d1- -0.5574 -2.3231 -0.7088 0.6255 -0.4008 -0.5662 0.1560 -0.0040 0.1036 -0.1040 26 FE2 4f3- -0.0001 0.0002 -0.0004 0.0005 -0.0003 -0.0002 0.0008 0.0076 0.0007 0.0006 27 FE2 4f2- -0.0025 -0.0024 -0.0014 0.0006 0.0018 0.0009 0.0003 -0.0027 -0.0022 -0.0009 28 FE2 4f1- 0.0013 0.0028 0.0005 -0.0029 0.0013 -0.0013 0.0005 -0.0005 0.0022 -0.0039 29 H23 1s -0.0064 -0.0247 0.0511 0.3615 0.1007 -0.0501 -1.4231 0.1909 0.3940 -0.6446 30 H23 1s 0.9328 -0.1763 -0.0877 -0.4350 0.2804 0.0950 3.5343 -0.3353 -1.1072 1.5731 31 O1 2py -0.0056 0.0101 0.0188 0.1815 -0.1215 0.0070 0.0030 -0.2133 -0.0010 -0.0198 32 O1 2py -0.0399 0.0217 -0.0195 -0.1972 0.1038 -0.0057 -0.0319 0.2048 0.0471 0.0422 33 O1 2py -0.1598 0.0085 0.0456 0.2409 1.0644 -0.0357 0.3140 -0.3948 -0.0058 0.2670 34 O1 3d2- 0.0078 0.0000 0.0038 0.0303 -0.0615 0.0027 -0.0009 -0.0213 -0.0120 0.0028 35 O1 3d1- -0.0006 0.0084 -0.0223 0.0044 -0.0026 -0.0565 0.0012 0.0004 -0.0014 -0.0016 36 O23 1s 0.1110 -0.0095 0.0134 0.0150 0.0068 -0.0154 -0.2484 -0.0430 0.0129 0.0639 37 O23 1s -1.5766 0.0919 0.0603 0.3999 0.1745 -0.0084 -0.4106 0.0329 0.2684 -0.2543 38 O23 2px 0.0457 -0.0126 -0.0322 -0.2751 0.2139 -0.0085 -0.2729 -1.1028 0.1579 -0.2672 39 O23 2px 0.0124 -0.0130 -0.0025 0.2181 -0.2388 0.0233 0.5856 1.6960 -0.2162 0.1825 40 O23 2px 2.0019 -0.3062 -0.0695 -0.3244 -0.8497 0.0770 0.9661 -1.0964 -0.2906 0.1573 41 O23 2py 0.0860 -0.0191 -0.0179 -0.0252 0.0071 0.0090 -0.0846 0.6969 0.3800 -0.3358 42 O23 2py -0.0093 -0.0154 -0.0529 -0.2170 0.0104 0.0134 0.4088 -0.9410 -0.4024 0.1725 43 O23 2py 2.8221 -0.2448 -0.0498 0.0389 0.5542 0.0451 2.6497 0.4840 -0.8574 0.8047 44 O23 2pz 0.0034 0.2341 -0.0803 -0.0070 0.0172 0.1557 0.0443 0.0236 -0.0493 -0.2979 45 O23 2pz 0.0294 0.6996 -0.0358 -0.0009 -0.0123 -0.1626 0.0745 -0.0339 0.2719 -0.0206 46 O23 2pz 0.1885 1.2143 -0.8261 0.1158 0.0159 -1.1879 0.0292 -0.0223 0.1559 0.1472 47 O23 3d2- -0.0108 -0.0021 0.0155 0.0992 -0.0404 -0.0060 -0.2250 0.0056 0.0057 -0.0590 48 O23 3d1- 0.0036 -0.0111 0.0408 0.0005 -0.0046 -0.0540 -0.0276 -0.0021 -0.0255 0.1429 49 O23 3d0 0.0160 -0.0016 -0.0011 -0.0239 0.0715 -0.0006 0.0942 0.0104 -0.0527 0.0895 50 O23 3d1+ 0.0029 -0.0213 0.0519 -0.0067 0.0011 0.0487 -0.0193 0.0007 -0.0451 0.0697 51 O23 3d2+ 0.0154 0.0035 -0.0041 -0.0171 -0.0624 0.0065 0.1239 -0.0663 -0.0303 0.0310 52 N12 1s -0.0683 0.0780 0.1206 0.0832 0.0521 -0.0022 0.0340 -0.0108 -0.0173 -0.0238 53 N12 2px -0.0476 0.0108 -0.3916 -0.2774 -0.1122 -0.1228 -0.2160 0.0107 -0.0557 0.1764 54 N12 2px -0.0140 -0.1832 0.4136 0.2598 0.3965 -0.3225 0.2551 -0.0548 0.0759 0.0754 55 N12 2py -0.0258 0.0533 -0.4664 -0.3266 -0.2422 -0.0654 -0.2810 0.0726 -0.0261 0.2096 56 N12 2py 0.5626 -0.1105 1.0551 0.6492 0.3513 -0.1525 0.2349 -0.1224 -0.2680 -0.0201 57 N12 2pz -0.1112 0.0736 -0.4608 -0.2623 -0.2111 0.1134 -0.1835 0.0377 0.1338 0.4213 58 N12 2pz 0.1839 0.5421 0.9593 0.5518 0.1929 0.0943 0.2456 0.0334 -0.4044 -0.1520 59 N3 2py 0.0256 0.0218 0.1277 0.0908 -0.0210 0.0991 0.0872 -0.0828 0.8298 0.2921 60 N3 2py 0.2605 0.1023 0.1189 0.0667 -0.1617 0.1612 -0.1415 0.1669 -0.8940 -0.3566 61 N45 1s -0.0763 -0.0766 -0.0930 0.1103 0.0504 0.0037 0.0228 -0.0126 -0.0068 0.0185 62 N45 2px -0.0671 0.0073 0.3209 -0.3904 -0.1048 0.0903 -0.1884 0.0497 -0.2228 -0.1683 63 N45 2px -0.1620 0.2842 -0.3259 0.3499 0.4151 0.3082 0.1704 -0.0559 0.0018 0.2031 64 N45 2py -0.0522 -0.0642 0.3818 -0.4559 -0.2420 0.0411 -0.1755 0.0865 0.1272 -0.1738 65 N45 2py 0.4828 0.0296 -0.8433 0.8870 0.3605 0.1604 0.1835 -0.1479 -0.1342 0.1699 66 N45 2pz 0.1203 0.0722 -0.4066 0.3994 0.2153 0.1268 0.0363 -0.0339 -0.1038 0.0016 67 N45 2pz -0.2098 0.6135 0.7846 -0.7784 -0.1896 0.0659 -0.2203 -0.0072 0.0868 -0.0858 68 N6 2py 0.0248 -0.0248 -0.0850 0.1024 -0.0269 -0.0645 0.0503 -0.0355 0.1087 -0.0381 69 N6 2py 0.3567 -0.1941 -0.1382 0.1401 -0.1819 -0.1851 -0.0345 0.0944 0.0008 -0.0335 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2252 1.2315 1.2532 1.2717 1.2757 1.2899 1.2999 1.3262 1.3310 2.0560 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0100 0.0023 0.0050 0.0014 0.0025 -0.0096 0.0007 0.0104 -0.0338 0.0033 2 FE1 2py -0.0767 0.0173 0.0383 0.0112 0.0189 -0.0736 0.0056 0.0804 -0.2593 0.0260 3 FE1 2py 0.0655 -0.0182 -0.0491 -0.0379 -0.0095 0.0848 -0.0111 -0.1092 0.2006 -0.0269 4 FE1 2py -0.1497 0.0668 0.2900 0.5348 -0.1046 -0.3333 0.0438 1.1527 0.0030 -0.0641 5 FE1 2py 0.1359 0.0916 0.1464 0.0534 -0.1244 0.1384 0.0731 -0.1584 -0.2356 -0.0247 6 FE1 3d2- 0.0467 0.0724 -0.0279 0.0890 0.0210 0.0161 -0.0403 0.0594 -0.0591 -0.0125 7 FE1 3d2- -0.0628 -0.1718 0.0045 -0.2905 -0.0343 0.0254 0.0882 -0.2912 0.3017 0.0486 8 FE1 3d2- 0.1834 0.0575 -0.5655 0.3178 0.5021 -0.5199 -0.1391 -0.0733 -0.6279 0.1151 9 FE1 3d1- -0.0764 -0.0047 0.0617 -0.0097 -0.0266 -0.0912 -0.0343 0.0286 -0.0981 0.0332 10 FE1 3d1- 0.2746 0.0056 -0.2442 -0.0719 0.0731 0.3523 0.0502 -0.2879 0.4473 -0.0590 11 FE1 3d1- -0.1890 -0.0351 0.3520 -0.6557 -0.3016 0.1755 -0.1132 -0.5472 -0.3145 0.1377 12 FE1 4f3- 0.0015 -0.0007 0.0010 0.0002 -0.0022 0.0034 0.0005 0.0000 -0.0016 0.0037 13 FE1 4f2- 0.0020 -0.0022 -0.0022 -0.0056 0.0009 -0.0029 -0.0002 -0.0127 0.0076 0.0067 14 FE1 4f1- 0.0062 0.0032 -0.0017 0.0011 -0.0002 0.0043 -0.0002 -0.0038 0.0108 0.0026 15 FE2 2py -0.0088 0.0012 0.0027 0.0006 0.0030 -0.0086 0.0009 0.0120 -0.0318 0.0036 16 FE2 2py -0.0678 0.0086 0.0205 0.0040 0.0232 -0.0661 0.0072 0.0918 -0.2453 0.0283 17 FE2 2py 0.0531 0.0041 -0.0022 0.0317 -0.0318 0.0700 -0.0157 -0.0353 0.2236 -0.0287 18 FE2 2py -0.1079 -0.1396 -0.1623 -0.5744 0.2150 -0.1898 0.1318 -0.8707 -0.7872 -0.0661 19 FE2 2py 0.0536 -0.2224 -0.2202 -0.0312 0.0569 0.1133 0.1183 0.3118 -0.0789 -0.0260 20 FE2 3d2- 0.2478 0.2473 0.0082 -0.0741 -0.0057 -0.0116 -0.0830 -0.0092 -0.1471 -0.0095 21 FE2 3d2- -0.3637 -0.4038 -0.0068 0.2320 -0.0043 0.0221 0.1508 0.0478 0.5141 0.0458 22 FE2 3d2- -0.2054 0.5945 0.7046 -0.2402 -0.3141 -0.4114 -0.4184 0.3288 -0.4514 0.1182 23 FE2 3d1- -0.4000 -0.2517 0.0739 0.0063 -0.0529 0.1868 0.0653 -0.0626 0.1998 -0.0357 24 FE2 3d1- 0.5940 0.3397 -0.1792 -0.0931 0.1695 -0.4882 -0.0610 0.1006 -0.6973 0.0592 25 FE2 3d1- -0.4781 0.1131 0.4415 -0.6702 -0.1773 0.0810 -0.0287 -0.6530 -0.0776 -0.1362 26 FE2 4f3- -0.0010 0.0016 -0.0022 -0.0001 -0.0021 0.0035 0.0004 0.0003 -0.0011 0.0036 27 FE2 4f2- -0.0022 0.0008 -0.0004 -0.0027 0.0014 0.0042 0.0002 -0.0049 -0.0139 -0.0063 28 FE2 4f1- 0.0028 0.0013 -0.0008 -0.0016 -0.0009 0.0051 -0.0003 -0.0038 0.0110 0.0026 29 H23 1s 0.1982 0.1806 -0.0211 0.0696 -0.0042 -0.2542 -0.2187 0.2039 -0.6559 0.0143 30 H23 1s -1.0954 -0.4882 0.3475 -0.1936 0.2554 -0.3411 0.9657 0.3075 -0.5876 0.3534 31 O1 2py -0.0540 -0.0590 0.0501 -0.1022 0.0752 -0.8957 -0.0038 -0.1223 0.2964 -0.0112 32 O1 2py 0.1187 0.0376 -0.1023 0.1502 -0.1592 1.3607 -0.0131 0.1523 -0.3570 0.0267 33 O1 2py -0.0728 -0.1049 0.0996 -0.1440 0.2648 -0.2635 0.2194 -0.2227 0.7812 0.0107 34 O1 3d2- -0.0041 0.0065 0.0002 0.0053 0.0025 0.0708 -0.0025 0.0001 0.0019 -0.0336 35 O1 3d1- 0.0070 -0.0035 0.0244 -0.0007 -0.0076 0.0012 -0.0008 0.0103 0.0042 0.0017 36 O23 1s -0.0340 -0.0899 -0.0261 0.0111 -0.0445 0.2487 0.0132 -0.0513 0.1652 -0.9313 37 O23 1s 0.2913 0.1005 -0.0733 -0.0059 -0.0375 0.1790 0.0105 -0.1082 0.3302 -1.4334 38 O23 2px 0.3361 0.1369 -0.0980 0.0094 -0.1080 0.2746 -0.1048 -0.1418 0.3671 0.0110 39 O23 2px -0.4818 -0.0227 0.2117 -0.0241 0.2283 -0.8750 0.1849 0.4162 -1.1609 -0.0083 40 O23 2px -0.2748 0.0396 0.2409 -0.0683 0.4327 -0.4822 -0.1830 0.1775 -0.5194 0.3675 41 O23 2py 0.5667 0.2488 -0.1246 -0.0160 -0.0365 0.0876 -0.2145 -0.3072 0.8342 0.0323 42 O23 2py -0.7243 -0.1407 0.2619 0.0208 0.1555 -0.6197 0.3036 0.7894 -2.2093 0.0437 43 O23 2py -0.4275 0.0389 0.1404 -0.1215 0.0012 -0.2636 0.4857 -0.0718 0.2559 0.1357 44 O23 2pz -0.1004 -0.2644 -0.3429 -0.6394 0.2048 0.1054 0.0673 -1.0334 -0.3866 -0.0007 45 O23 2pz -0.2483 0.2837 0.7968 1.4233 -0.4655 -0.1499 -0.0986 2.1055 0.8804 0.0014 46 O23 2pz -0.0557 0.1304 0.2763 -1.4568 -0.3057 0.1965 -0.1927 -0.4875 -0.2400 0.0040 47 O23 3d2- -0.0320 0.0057 0.0032 0.0141 -0.0053 -0.0097 -0.0062 0.0295 -0.0990 0.8979 48 O23 3d1- 0.1030 0.0705 -0.0607 -0.1037 0.0307 -0.0137 -0.0060 -0.1523 -0.0926 -0.0102 49 O23 3d0 -0.0485 -0.0398 0.0052 -0.0135 0.0061 0.0084 0.0413 -0.0541 0.1692 0.4542 50 O23 3d1+ 0.0902 0.0079 -0.0162 -0.0564 0.0285 -0.0065 0.0040 -0.1120 -0.0639 0.0205 51 O23 3d2+ 0.0175 0.0073 -0.0133 0.0011 -0.0294 0.0937 0.0100 -0.0248 0.0696 0.8681 52 N12 1s -0.0004 0.0013 -0.0096 -0.0010 0.0015 0.0223 -0.0042 0.0078 0.0265 -0.0008 53 N12 2px -0.3945 0.4475 -0.5024 0.0631 0.9262 0.0070 -0.1362 0.1294 0.1496 0.0135 54 N12 2px 0.1953 -0.3050 0.5284 -0.1002 -0.8963 0.2550 0.1257 0.0192 0.1213 -0.0600 55 N12 2py 0.2841 -0.0524 0.2510 0.4385 -0.1930 -0.1276 0.7809 -0.3592 -0.1010 0.0068 56 N12 2py -0.1697 0.0106 -0.2953 -0.4587 0.1802 0.2272 -0.7087 0.3079 0.3390 -0.0070 57 N12 2pz 0.0148 -0.3007 0.1240 -0.5745 -0.4285 -0.0373 -0.7218 0.1897 -0.0283 0.0256 58 N12 2pz -0.0037 0.1769 -0.2250 0.6702 0.4600 -0.1325 0.6243 0.1032 0.2836 -0.0870 59 N3 2py -0.1650 0.0643 0.1512 0.0098 0.1231 0.0496 0.0932 -0.1047 -0.0769 0.0121 60 N3 2py 0.2357 -0.0691 -0.3683 -0.0201 0.0164 -0.1792 -0.1439 0.0078 -0.0166 -0.0065 61 N45 1s 0.0116 0.0220 0.0057 0.0010 -0.0040 0.0196 -0.0028 -0.0212 0.0132 -0.0007 62 N45 2px -0.0974 0.0271 1.0594 -0.1762 0.5046 0.1064 -0.1418 -0.1337 0.0957 0.0123 63 N45 2px 0.0805 -0.2061 -1.0071 0.1953 -0.3203 0.1681 0.2332 -0.1161 0.0407 -0.0590 64 N45 2py -0.2828 0.0345 -0.3644 -0.5584 -0.2894 -0.0460 0.6081 0.4008 0.1611 0.0070 65 N45 2py 0.0014 -0.0435 0.3753 0.5759 0.1806 0.1868 -0.5462 -0.5395 0.1103 -0.0082 66 N45 2pz 0.0942 0.6223 0.3521 -0.7358 -0.0051 0.1069 0.4623 0.2359 0.0910 -0.0240 67 N45 2pz 0.1969 -0.4521 -0.4598 0.8308 0.0598 -0.0444 -0.3725 0.1850 -0.1367 0.0844 68 N6 2py 0.4567 -0.5934 -0.0398 -0.1630 0.4595 0.0564 0.1863 0.3249 0.0079 0.0128 69 N6 2py -0.4221 0.5819 0.2666 0.1578 -0.4851 -0.1557 -0.2704 -0.1789 -0.0024 -0.0054 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.1089 2.1199 2.2391 2.2463 2.4379 2.4933 2.5723 2.5751 2.9390 5.1248 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0240 -0.0218 -0.0728 0.0396 0.0635 -0.0656 -0.0891 0.0393 0.0214 -0.0001 2 FE1 2py -0.1904 -0.1721 -0.5803 0.3157 0.5101 -0.5292 -0.7215 0.3174 0.1764 -0.0006 3 FE1 2py 0.2262 0.1969 0.7298 -0.3865 -0.6861 0.6762 0.8388 -0.4095 -0.1460 0.0020 4 FE1 2py -0.2554 0.0344 -1.1191 0.2183 1.3536 -0.5613 -0.0268 0.0121 -0.6936 -0.0107 5 FE1 2py -0.0959 0.0071 -0.3217 0.0650 0.3111 -0.1881 -0.0616 -0.0494 -0.0996 -0.0024 6 FE1 3d2- -0.0381 -0.0380 -0.0676 0.0658 -0.0032 0.0165 0.0867 -0.0138 -0.0281 0.0030 7 FE1 3d2- 0.0999 0.0772 0.2136 -0.1820 -0.0547 -0.0329 -0.3461 0.0989 0.1996 -0.0042 8 FE1 3d2- 0.1484 -0.0097 0.3556 -0.2217 -0.1315 0.1457 0.1423 -0.1827 0.2221 -0.0068 9 FE1 3d1- -0.0072 -0.0084 -0.0507 -0.0303 0.0814 -0.0091 0.1066 0.0182 -0.1130 -0.0017 10 FE1 3d1- 0.0428 0.0009 0.2187 0.0511 -0.2909 0.0133 -0.4587 0.0772 0.5198 0.0068 11 FE1 3d1- -0.0122 -0.2066 0.2869 -0.0343 -0.6209 0.3452 0.1148 0.0442 0.2357 0.0083 12 FE1 4f3- 0.0036 0.0027 -0.0027 0.0019 -0.0010 0.0011 0.0003 -0.0003 0.0002 0.4593 13 FE1 4f2- 0.0052 -0.0018 0.0167 -0.0125 -0.0115 0.0015 -0.0294 0.0062 0.0501 0.4487 14 FE1 4f1- 0.0015 -0.0045 0.0084 0.0005 -0.0120 -0.0007 -0.0139 0.0082 0.0352 -0.7565 15 FE2 2py 0.0221 -0.0244 0.0658 0.0511 -0.0642 -0.0667 0.0341 0.0886 0.0209 0.0011 16 FE2 2py 0.1755 -0.1934 0.5255 0.4085 -0.5171 -0.5392 0.2775 0.7187 0.1727 0.0103 17 FE2 2py -0.2099 0.2227 -0.6640 -0.5057 0.6954 0.6917 -0.2962 -0.8625 -0.1373 -0.0150 18 FE2 2py 0.2582 0.0067 1.0676 0.4012 -1.3450 -0.5876 0.0308 -0.0130 -0.7279 0.0093 19 FE2 2py 0.0979 0.0057 0.3052 0.1152 -0.3043 -0.2027 0.0851 -0.0039 -0.1180 0.0128 20 FE2 3d2- 0.0375 -0.0444 0.0625 0.0768 -0.0012 0.0171 -0.0561 -0.0768 -0.0341 -0.0002 21 FE2 3d2- -0.0973 0.0894 -0.1881 -0.2138 0.0564 -0.0370 0.1746 0.3244 0.2081 0.0028 22 FE2 3d2- -0.1428 -0.0086 -0.2887 -0.2770 0.1095 0.1759 0.0212 -0.2283 0.2375 -0.0037 23 FE2 3d1- -0.0084 0.0127 -0.0626 0.0201 0.0860 0.0108 0.0929 0.0712 0.1228 -0.0028 24 FE2 3d1- 0.0432 -0.0065 0.2287 -0.0165 -0.2904 -0.0198 -0.2623 -0.3900 -0.5364 -0.0003 25 FE2 3d1- 0.0092 0.1955 0.2807 0.0800 -0.6172 -0.3323 0.1225 0.0315 -0.2393 0.0074 26 FE2 4f3- -0.0040 0.0032 0.0020 0.0027 0.0011 0.0002 0.0001 0.0002 0.0002 -0.0540 27 FE2 4f2- 0.0057 0.0006 0.0151 0.0153 -0.0116 -0.0026 -0.0145 -0.0229 -0.0483 0.0026 28 FE2 4f1- -0.0018 -0.0042 -0.0081 -0.0008 0.0117 -0.0003 0.0032 0.0150 0.0348 0.1119 29 H23 1s 0.0061 0.1009 0.0073 -0.1125 0.0112 -0.5012 0.4565 -1.1046 0.6259 -0.0067 30 H23 1s -0.0099 -0.1678 0.0693 -0.6118 -0.0304 0.9649 -0.0365 0.0810 0.1831 -0.0455 31 O1 2py 0.0026 0.0492 0.0034 -0.0332 -0.0004 -0.0721 -0.0021 0.0066 -0.0912 -0.0035 32 O1 2py -0.0081 -0.1545 -0.0070 0.0556 0.0006 0.2354 -0.0014 -0.0010 0.3080 0.0076 33 O1 2py 0.0019 0.1171 -0.0077 0.0497 -0.0004 0.2660 -0.0567 0.1410 0.0499 0.0005 34 O1 3d2- -0.0125 -0.3598 0.0562 -0.7520 0.0043 -0.4731 -0.0187 0.0530 -0.3223 -0.0021 35 O1 3d1- 0.1330 -0.0029 -0.6604 -0.0527 -0.7507 -0.0026 -0.0407 -0.0219 -0.0017 0.0030 36 O23 1s 0.0347 0.6979 -0.1060 1.0608 0.0304 -0.9351 0.1551 -0.3270 -2.4921 0.0116 37 O23 1s 0.0516 1.0280 -0.1935 1.9626 0.0553 -2.1707 0.1191 -0.2180 -4.4659 0.0314 38 O23 2px -0.0049 -0.1124 -0.0084 0.0919 -0.0013 -0.0275 -0.0910 0.2158 0.1593 0.0203 39 O23 2px 0.0131 0.2424 0.0215 -0.2191 0.0053 -0.1692 0.3349 -0.7953 -0.6109 -0.0478 40 O23 2px -0.0011 0.0092 0.0443 -0.2528 -0.0293 0.3991 0.0266 -0.0754 0.2655 -0.0054 41 O23 2py -0.0043 -0.0787 -0.0115 0.1197 -0.0001 -0.1751 -0.1617 0.3836 0.1070 0.0051 42 O23 2py 0.0076 0.1297 0.0280 -0.2707 0.0018 0.1630 0.5766 -1.3754 -0.4584 -0.0220 43 O23 2py -0.0083 -0.1833 0.0637 -0.6063 -0.0263 1.1717 -0.0721 0.1604 0.5582 -0.0389 44 O23 2pz 0.0085 -0.0011 0.0908 0.0073 -0.1323 0.0001 -0.2385 -0.1036 -0.0030 -0.0154 45 O23 2pz -0.1558 0.0096 -0.7004 -0.0548 0.8399 0.0033 0.7758 0.3429 0.0145 0.0273 46 O23 2pz -0.4018 0.0025 -1.0609 -0.0907 0.7462 0.0387 -0.2806 -0.1013 0.0277 -0.0192 47 O23 3d2- -0.0229 -0.1953 -0.0051 0.0717 -0.0054 0.5711 -0.2115 0.5198 -0.8714 -0.0022 48 O23 3d1- -0.8695 0.0341 -0.4861 -0.0382 0.2270 0.0007 0.9635 0.4089 0.0124 0.0039 49 O23 3d0 -0.0425 -0.8665 -0.0499 0.5063 0.0116 -0.3063 0.3406 -0.8207 0.0287 0.0050 50 O23 3d1+ 1.0638 -0.0398 -0.4461 -0.0328 0.5859 0.0036 0.5880 0.2546 0.0088 -0.0070 51 O23 3d2+ 0.0196 0.8536 0.0140 -0.1337 0.0030 -0.6804 0.1061 -0.2589 0.1885 -0.0063 52 N12 1s 0.0010 0.0009 0.0026 -0.0009 -0.0004 -0.0019 -0.0053 0.0017 0.0101 -0.0092 53 N12 2px 0.0305 0.0099 -0.0328 0.0043 0.0332 -0.0245 -0.0496 0.0104 0.0289 0.0042 54 N12 2px -0.1052 -0.0606 -0.0598 0.0992 -0.0280 -0.0473 -0.0355 0.0701 -0.0739 -0.0086 55 N12 2py -0.0140 -0.0260 0.0014 0.0173 0.0345 -0.0534 -0.0877 0.0253 0.0389 -0.0010 56 N12 2py 0.0441 0.0714 0.0426 -0.0644 -0.0733 0.0744 -0.0666 -0.0146 0.1110 0.0022 57 N12 2pz -0.0011 -0.0384 -0.0154 0.0182 0.0335 -0.0360 -0.0703 0.0175 0.0410 -0.0038 58 N12 2pz 0.0361 0.1550 -0.0478 -0.0248 0.2162 -0.1329 -0.0306 -0.0011 -0.1400 0.0062 59 N3 2py 0.0175 -0.0070 0.0034 0.0119 -0.0202 -0.0034 -0.0009 0.0031 -0.0054 -0.0002 60 N3 2py 0.0246 0.0477 0.1191 -0.1419 0.0080 0.0733 -0.0033 -0.0663 0.1192 -0.0044 61 N45 1s -0.0008 0.0006 -0.0023 -0.0009 -0.0003 -0.0024 0.0022 0.0050 0.0100 -0.0157 62 N45 2px -0.0294 0.0114 0.0328 0.0096 -0.0345 -0.0240 0.0278 0.0418 0.0296 -0.0014 63 N45 2px 0.0975 -0.0648 0.0307 0.1088 0.0381 -0.0582 -0.0242 0.0762 -0.0776 0.0011 64 N45 2py 0.0119 -0.0273 -0.0045 0.0171 -0.0340 -0.0533 0.0431 0.0796 0.0400 -0.0018 65 N45 2py -0.0396 0.0759 -0.0332 -0.0690 0.0715 0.0717 0.0572 0.0402 0.1138 0.0018 66 N45 2pz 0.0035 0.0361 -0.0110 -0.0206 0.0340 0.0396 -0.0370 -0.0618 -0.0407 0.0020 67 N45 2pz 0.0202 -0.1479 -0.0533 0.0164 0.2132 0.1197 -0.0262 -0.0156 0.1357 -0.0031 68 N6 2py -0.0198 -0.0054 -0.0057 0.0110 0.0211 -0.0038 -0.0019 0.0033 -0.0052 -0.0002 69 N6 2py -0.0172 0.0471 -0.0883 -0.1581 -0.0127 0.0802 0.0482 -0.0450 0.1232 0.0010 Orbital 61 62 63 64 65 66 67 68 69 Energy 5.1382 5.1392 5.1425 5.1663 5.2276 5.5969 5.6359 40.3472 40.4032 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0011 0.0005 0.0002 -0.0001 0.0031 -0.0004 0.0032 0.3246 1.2004 2 FE1 2py -0.0099 0.0056 0.0017 -0.0009 0.0293 -0.0040 0.0312 0.2056 0.7685 3 FE1 2py 0.0158 -0.0128 -0.0010 -0.0168 -0.0343 -0.0019 -0.0483 -0.1024 -0.4075 4 FE1 2py -0.0578 0.0036 0.0417 0.2449 -0.0994 0.2570 0.1642 -0.0632 0.2614 5 FE1 2py -0.0095 0.0056 0.0056 0.0007 -0.0113 0.2146 -0.0757 -0.0206 0.0685 6 FE1 3d2- -0.0025 0.0002 0.0011 0.0103 -0.0083 0.0020 0.0079 -0.0006 -0.0009 7 FE1 3d2- 0.0121 0.0053 -0.0105 -0.0519 0.0552 0.0028 -0.0637 0.0084 0.0069 8 FE1 3d2- 0.0105 0.0023 -0.0133 -0.0339 -0.0136 -0.0735 0.3417 0.0065 -0.0620 9 FE1 3d1- -0.0061 0.0010 0.0031 0.0185 -0.0154 -0.0004 0.0102 -0.0034 -0.0003 10 FE1 3d1- 0.0161 0.0035 -0.0140 -0.0860 0.0939 0.0200 -0.0859 0.0265 0.0064 11 FE1 3d1- 0.0284 -0.0067 -0.0125 -0.0986 0.0307 -0.4662 0.2567 0.0330 -0.1024 12 FE1 4f3- 0.3510 0.5602 -0.5658 0.1765 -0.0299 0.0027 -0.0032 0.0000 0.0000 13 FE1 4f2- -0.3626 -0.1219 0.2502 0.6823 -0.3496 0.0231 -0.0159 -0.0013 0.0001 14 FE1 4f1- 0.1275 0.2308 -0.1339 0.5034 -0.2937 0.0194 0.0061 -0.0018 0.0001 15 FE2 2py 0.0001 -0.0001 -0.0002 -0.0031 0.0004 0.0010 0.0031 1.2002 -0.3256 16 FE2 2py 0.0010 -0.0008 -0.0014 -0.0261 0.0099 0.0106 0.0298 0.7676 -0.2105 17 FE2 2py -0.0029 0.0022 0.0021 0.0372 -0.0165 -0.0092 -0.0480 -0.4038 0.1174 18 FE2 2py 0.0367 -0.0179 -0.0224 -0.1387 -0.2327 -0.2195 0.2129 0.1939 -0.1866 19 FE2 2py -0.0058 -0.0030 -0.0009 0.0040 -0.0122 -0.2197 -0.0234 0.0488 -0.0523 20 FE2 3d2- -0.0017 0.0002 -0.0015 -0.0046 -0.0140 -0.0001 0.0086 -0.0011 -0.0001 21 FE2 3d2- 0.0008 0.0002 0.0014 0.0107 0.0757 -0.0162 -0.0628 0.0102 0.0038 22 FE2 3d2- 0.0028 -0.0044 0.0116 0.0343 0.0139 0.1432 0.3207 -0.0503 0.0367 23 FE2 3d1- -0.0029 0.0035 0.0002 0.0060 0.0244 -0.0028 -0.0105 0.0020 0.0028 24 FE2 3d1- 0.0086 -0.0097 -0.0021 -0.0117 -0.1272 0.0378 0.0807 -0.0189 -0.0197 25 FE2 3d1- 0.0214 -0.0129 -0.0058 -0.0622 -0.0803 -0.5106 -0.1522 0.0717 -0.0803 26 FE2 4f3- -0.3210 -0.5479 -0.7679 0.0608 0.0240 0.0030 0.0025 0.0000 0.0000 27 FE2 4f2- 0.3415 -0.2393 0.0907 0.4925 0.7571 0.0315 0.0126 0.0008 0.0012 28 FE2 4f1- 0.7135 -0.5106 0.0406 -0.0374 -0.4625 -0.0187 0.0097 -0.0008 -0.0016 29 H23 1s 0.0082 -0.0032 0.0000 0.0082 -0.0181 0.0092 0.0816 -0.0308 -0.0176 30 H23 1s 0.0510 -0.0237 -0.0037 0.0523 -0.1149 -0.0001 0.0333 -0.0673 -0.0387 31 O1 2py 0.0110 -0.0027 -0.0150 0.0049 0.0005 0.0017 0.0153 0.0002 0.0001 32 O1 2py -0.0205 0.0067 0.0277 -0.0191 0.0282 -0.0044 -0.0419 -0.0056 -0.0032 33 O1 2py 0.0111 0.0002 -0.0227 -0.0112 0.0524 -0.0208 -0.1814 -0.0257 -0.0147 34 O1 3d2- 0.0041 -0.0022 -0.0052 0.0080 -0.0175 0.0004 0.0033 0.0031 0.0018 35 O1 3d1- 0.0011 -0.0083 0.0003 -0.0042 -0.0010 0.0058 -0.0005 0.0029 -0.0051 36 O23 1s -0.0436 -0.0134 0.0252 0.1174 -0.3692 -0.0148 -0.1325 -0.0025 -0.0014 37 O23 1s -0.0920 -0.0204 0.0480 0.2097 -0.6731 -0.0462 -0.4283 0.0855 0.0491 38 O23 2px -0.0143 0.0079 -0.0225 -0.0190 0.0545 -0.0032 -0.0325 0.0180 0.0104 39 O23 2px 0.0292 -0.0244 0.0506 0.0806 -0.2342 0.0141 0.1398 -0.0542 -0.0311 40 O23 2px 0.0158 -0.0057 -0.0321 0.0156 -0.0284 0.0351 0.3622 -0.0249 -0.0145 41 O23 2py -0.0051 0.0081 0.0088 -0.0365 0.0953 -0.0026 -0.0267 0.0317 0.0182 42 O23 2py 0.0137 -0.0280 -0.0099 0.1277 -0.3498 0.0161 0.1596 -0.1050 -0.0603 43 O23 2py 0.0473 -0.0106 0.0054 -0.0105 0.0585 0.0219 0.2634 -0.0946 -0.0543 44 O23 2pz 0.0055 0.0117 -0.0145 -0.0596 -0.0195 -0.0216 0.0023 -0.0011 0.0020 45 O23 2pz -0.0408 -0.0186 0.0490 0.2421 0.0810 0.1229 -0.0133 -0.0329 0.0574 46 O23 2pz -0.0012 0.0080 0.0131 0.0028 0.0097 0.1255 -0.0122 -0.1115 0.1940 47 O23 3d2- -0.0038 -0.0034 0.0087 0.0194 -0.0614 0.0017 0.0168 -0.0068 -0.0039 48 O23 3d1- -0.0139 0.0027 0.0155 0.0777 0.0257 0.0033 -0.0005 0.0043 -0.0075 49 O23 3d0 -0.0097 0.0005 0.0032 0.0089 -0.0327 0.0029 0.0274 -0.0054 -0.0031 50 O23 3d1+ -0.0171 -0.0024 0.0060 0.0484 0.0167 -0.0043 0.0003 -0.0009 0.0015 51 O23 3d2+ 0.0064 -0.0004 0.0069 -0.0053 0.0156 -0.0007 -0.0059 0.0075 0.0043 52 N12 1s 0.0237 -0.0112 -0.0046 -0.0391 -0.0041 0.9402 -1.1711 -0.0055 -0.0046 53 N12 2px 0.0031 0.0020 -0.0030 -0.0044 0.0044 0.0509 -0.0553 0.0005 0.0057 54 N12 2px -0.0093 -0.0093 0.0152 0.0194 -0.0003 -0.0523 -0.0261 0.0077 0.0156 55 N12 2py 0.0038 -0.0027 -0.0005 -0.0141 0.0070 0.0733 -0.0885 0.0033 0.0087 56 N12 2py -0.0005 0.0079 -0.0047 0.0142 0.0159 0.0314 -0.0285 -0.0087 -0.0035 57 N12 2pz 0.0055 -0.0004 -0.0018 -0.0079 0.0057 0.0676 -0.0660 0.0026 0.0073 58 N12 2pz -0.0189 0.0022 0.0066 0.0542 -0.0171 0.0649 -0.0379 -0.0120 0.0323 59 N3 2py 0.0024 0.0019 -0.0024 -0.0019 -0.0006 -0.0076 0.0039 0.0012 -0.0005 60 N3 2py -0.0023 -0.0037 0.0026 -0.0141 0.0090 0.0612 0.0084 -0.0110 -0.0152 61 N45 1s 0.0053 -0.0036 -0.0019 0.0419 0.0304 -1.1652 -0.9476 -0.0068 -0.0024 62 N45 2px -0.0033 -0.0011 -0.0040 0.0012 0.0066 -0.0614 -0.0433 0.0051 -0.0024 63 N45 2px 0.0092 0.0079 0.0096 -0.0169 -0.0154 0.0451 -0.0383 0.0173 -0.0011 64 N45 2py 0.0000 0.0029 0.0026 0.0071 0.0141 -0.0872 -0.0688 0.0092 -0.0016 65 N45 2py 0.0022 -0.0065 -0.0110 -0.0200 0.0032 -0.0464 -0.0293 -0.0074 -0.0057 66 N45 2pz -0.0032 0.0012 0.0005 -0.0043 -0.0095 0.0797 0.0503 -0.0076 0.0015 67 N45 2pz -0.0040 0.0009 0.0013 0.0359 0.0443 0.0727 0.0235 -0.0217 0.0267 68 N6 2py 0.0000 -0.0024 -0.0017 0.0029 0.0013 0.0084 0.0024 0.0001 0.0013 69 N6 2py 0.0023 0.0050 0.0100 0.0032 0.0151 -0.0593 0.0205 -0.0187 -0.0019 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.4714 2.4946 0.4530 0.7774 1.8263 3.7870 0.0620 0.0189 0.0624 0.0310 2px 2.2746 2.1704 0.0000 0.0000 1.5218 2.3803 0.6097 0.1594 0.5946 1.1731 2pz 2.2938 2.3797 0.0000 0.0000 1.6515 3.4632 1.2343 0.7714 1.2370 0.6299 3d0 1.0190 2.0073 0.0000 0.0000 0.0017 0.0037 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0909 0.9105 0.0000 0.0000 0.0002 0.0007 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0392 1.3633 0.0000 0.0000 0.0041 0.0032 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.2235 2.0673 0.0000 0.0000 1.9142 3.1135 1.7970 0.7784 1.7531 -0.0150 3d2- 1.6416 1.4081 0.0000 0.0000 0.0003 0.0071 0.0000 0.0000 0.0000 0.0000 3d1- 1.4872 0.8486 0.0000 0.0000 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.5417 15.6510 0.4530 0.7774 6.9203 12.7593 3.7030 1.7281 3.6472 1.8190 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.74861065 0.00000000 -0.97796307 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.74747681 0.00000000 -0.97796307 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -222.43333971 0.00000000 3.91474480 -221.26571252 0.00000000 -461.89147985 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -38.38721071 0.00000000 3.91474480 -37.22794094 0.00000000 -5.09368148 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.14525648 0.00000000 5.87211721 120.89669725 0.00000000 -240.04195373 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.22639950 0.00000000 5.87211721 -15.48749485 0.00000000 32.71389435 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 0.48500712 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.49977516 0.00000000 0.00000000 0.51499288 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.3152 0.2180 0.0015 0.1100 0.0038 -0.0152 0.0002 0.0188 0.0000 0.0000 2px 0.1978 0.0250 0.0000 0.0000 -0.0250 1.6450 -0.0057 0.1785 -0.0004 0.0067 2pz 0.0254 0.0735 0.0000 0.0000 0.0127 0.0111 0.0124 0.7649 -0.0023 -0.0020 3d0 0.9968 0.0050 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0029 0.0170 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 3d2+ 0.9934 0.0076 0.0000 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.1187 -0.0099 0.0000 0.0000 0.0053 0.5212 0.0317 0.7927 0.0050 0.0002 3d2- 0.0208 0.0010 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 3d1- 0.9213 -0.0027 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.5925 0.3345 0.0015 0.1100 -0.0029 2.1634 0.0386 1.7550 0.0024 0.0049 Total electronic charge= 9.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.4714 2.4946 0.4530 0.7811 1.8263 3.7910 0.0623 0.0189 0.0624 0.0310 2px 2.2746 2.1704 0.0000 0.0000 1.5218 2.3782 0.6154 0.1594 0.5947 1.1731 2pz 2.2938 2.3797 0.0000 0.0000 1.6515 3.4709 1.2420 0.7714 1.2370 0.6299 3d0 1.0190 2.0073 0.0000 0.0000 0.0017 0.0037 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0909 0.9105 0.0000 0.0000 0.0002 0.0007 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0392 1.3633 0.0000 0.0000 0.0041 0.0033 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.2232 2.0676 0.0000 0.0000 1.9079 3.1143 1.8096 0.7772 1.7532 -0.0149 3d2- 1.4174 1.4068 0.0000 0.0000 0.0002 0.0072 0.0000 0.0000 0.0000 0.0000 3d1- 1.6789 0.8491 0.0000 0.0000 0.0001 0.0009 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.5088 15.6505 0.4530 0.7811 6.9139 12.7701 3.7293 1.7269 3.6472 1.8191 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.74265410 0.00000000 -1.03213113 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.74152026 0.00000000 -1.03213113 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -222.37412405 0.00000000 3.18710196 -221.72154630 0.00000000 -462.48540848 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -38.32799506 0.00000000 3.18710196 -37.68377472 0.00000000 -5.68761012 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.72935334 0.00000000 4.78065293 120.70821997 0.00000000 -240.43757331 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.64230264 0.00000000 4.78065293 -15.67597213 0.00000000 32.31827477 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 0.51499288 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 -0.49977516 0.00000000 0.00000000 0.48500712 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.3152 0.2180 0.0015 0.1080 0.0038 -0.0165 0.0001 0.0188 0.0000 0.0000 2px 0.1978 0.0250 0.0000 0.0000 -0.0250 1.6491 -0.0018 0.1785 -0.0004 0.0067 2pz 0.0254 0.0735 0.0000 0.0000 0.0127 0.0121 0.0039 0.7649 -0.0024 -0.0020 3d0 0.9968 0.0050 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0029 0.0170 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.9934 0.0076 0.0000 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.1205 -0.0101 0.0000 0.0000 0.0059 0.5146 0.0279 0.7906 0.0051 0.0003 3d2- 0.9780 0.0007 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 3d1- -0.0208 -0.0039 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.6093 0.3328 0.0015 0.1080 -0.0023 2.1605 0.0302 1.7528 0.0022 0.0050 Total electronic charge= 9.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.76 0.00 - Input processing : 0.74 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.01 0.00 2) Wave function optimization : 33756.44 0.99 - transformation section : 33413.49 0.98 . AO=>MO integral transformation : 11982.60 0.35 . Fock-matrix generation : 12258.18 0.36 - CI optimization : 8.62 0.00 . construct Hdiag : 0.08 0.00 . construct Hsel : 0.34 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.00 0.00 . density matrix generation : 3.01 0.00 - orbital optimization : 334.02 0.01 3) Output section : 452.99 0.01 - Create/update the file RELAX : 446.30 0.01 - Create/update the file COMFILE : 0.02 0.00 - Create/update the file JOBIPH : 6.67 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 34210.19 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 72.00 28326.38 75.00 29506.64 15 JOBIPH 1119.95 178.00 997.20 1070.00 20339.52 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 2684.53 4378.00 102198.94 325.00 7586.72 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 283651.0072614416.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 288325.0072749023.05 1491.00 57727.61 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Thu Dec 19 00:59:20 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Thu Dec 19 00:59:21 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe92/molcas Retour dans le repertoire de depart